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 2p8n_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.943 175.900 0.071 0.000 1.272 6 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 6 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 7 P HA 0.363 nan 4.420 nan 0.000 0.268 7 P C -0.723 176.680 177.300 0.173 0.000 1.205 7 P CA 0.320 63.520 63.100 0.167 0.000 0.771 7 P CB 1.187 32.968 31.700 0.135 0.000 0.858 8 I N 2.505 123.166 120.570 0.152 0.000 2.509 8 I HA 0.359 4.493 4.170 -0.058 0.000 0.293 8 I C -0.134 176.080 176.117 0.162 0.000 1.020 8 I CA -1.021 60.378 61.300 0.165 0.000 1.088 8 I CB 1.776 39.871 38.000 0.159 0.000 1.267 8 I HN 0.157 nan 8.210 nan 0.000 0.430 9 I N 5.926 126.617 120.570 0.201 0.000 2.436 9 I HA 0.351 4.486 4.170 -0.058 0.000 0.289 9 I C -0.316 175.974 176.117 0.287 0.000 1.010 9 I CA -0.346 61.102 61.300 0.247 0.000 1.098 9 I CB 1.410 39.580 38.000 0.283 0.000 1.266 9 I HN 0.449 nan 8.210 nan 0.000 0.434 10 N N 5.452 124.290 118.700 0.229 0.000 2.466 10 N HA 0.602 5.307 4.740 -0.058 0.000 0.294 10 N C -1.302 174.262 175.510 0.091 0.000 1.129 10 N CA -0.405 52.730 53.050 0.142 0.000 0.931 10 N CB 2.533 41.071 38.487 0.086 0.000 1.193 10 N HN 0.419 nan 8.380 nan 0.000 0.500 11 F N -0.102 119.683 119.950 -0.275 0.000 2.665 11 F HA 0.364 4.901 4.527 0.017 0.000 0.308 11 F C -1.026 174.611 175.800 -0.273 0.000 1.112 11 F CA -0.471 57.243 58.000 -0.477 0.000 0.972 11 F CB 1.941 40.116 39.000 -1.375 0.000 1.295 11 F HN 0.274 nan 8.300 nan 0.000 0.440 12 T N 2.015 115.825 114.554 -1.239 0.000 2.886 12 T HA 0.370 4.685 4.350 -0.058 0.000 0.292 12 T C 0.637 174.686 174.700 -1.086 0.000 1.012 12 T CA 0.217 61.806 62.100 -0.851 0.000 0.982 12 T CB 1.353 69.972 68.868 -0.416 0.000 1.018 12 T HN 0.836 nan 8.240 nan 0.000 0.451 13 T N 1.572 115.787 114.554 -0.566 0.000 3.055 13 T HA 0.275 4.590 4.350 -0.058 0.000 0.265 13 T C 1.062 175.642 174.700 -0.200 0.000 1.111 13 T CA 0.362 62.284 62.100 -0.297 0.000 1.118 13 T CB -0.201 68.617 68.868 -0.083 0.000 0.909 13 T HN 0.781 nan 8.240 nan 0.000 0.501 14 A N 1.241 123.947 122.820 -0.189 0.000 2.476 14 A HA 0.540 4.825 4.320 -0.058 0.000 0.275 14 A C 1.632 179.142 177.584 -0.123 0.000 1.133 14 A CA 0.047 52.027 52.037 -0.095 0.000 0.797 14 A CB -1.296 17.690 19.000 -0.024 0.000 1.081 14 A HN 1.338 nan 8.150 nan 0.000 0.510 15 G N 1.513 110.246 108.800 -0.113 0.000 2.203 15 G HA2 0.100 4.025 3.960 -0.058 0.000 0.263 15 G HA3 0.100 4.025 3.960 -0.058 0.000 0.263 15 G C 0.591 175.449 174.900 -0.069 0.000 1.012 15 G CA 0.508 45.555 45.100 -0.088 0.000 0.749 15 G HN 2.160 nan 8.290 nan 0.000 0.512 16 A N -0.044 122.729 122.820 -0.078 0.000 2.498 16 A HA 0.656 4.941 4.320 -0.058 0.000 0.239 16 A C 0.990 178.603 177.584 0.047 0.000 1.068 16 A CA 1.447 53.485 52.037 0.001 0.000 0.766 16 A CB 0.269 19.314 19.000 0.075 0.000 1.003 16 A HN 1.914 nan 8.150 nan 0.000 0.497 17 T N -1.466 113.149 114.554 0.101 0.000 2.907 17 T HA 0.494 4.809 4.350 -0.058 0.000 0.290 17 T C 1.120 175.892 174.700 0.120 0.000 1.066 17 T CA -0.082 62.057 62.100 0.066 0.000 1.012 17 T CB 0.769 69.663 68.868 0.043 0.000 1.184 17 T HN 1.487 nan 8.240 nan 0.000 0.522 18 V N -0.934 119.016 119.914 0.060 0.000 2.392 18 V HA -0.145 3.940 4.120 -0.058 0.000 0.249 18 V C 2.528 178.709 176.094 0.145 0.000 1.059 18 V CA 2.116 64.471 62.300 0.091 0.000 1.051 18 V CB -1.491 30.341 31.823 0.014 0.000 0.658 18 V HN 0.869 nan 8.190 nan 0.000 0.455 19 Q N 2.165 122.027 119.800 0.103 0.000 2.079 19 Q HA -0.142 4.163 4.340 -0.058 0.000 0.200 19 Q C 2.407 178.494 176.000 0.144 0.000 0.974 19 Q CA 2.454 58.316 55.803 0.100 0.000 0.840 19 Q CB -0.628 28.150 28.738 0.066 0.000 0.898 19 Q HN 0.941 nan 8.270 nan 0.000 0.430 20 S N -1.152 114.663 115.700 0.190 0.000 2.428 20 S HA -0.150 4.285 4.470 -0.058 0.000 0.230 20 S C 1.923 176.765 174.600 0.404 0.000 1.014 20 S CA 0.866 59.223 58.200 0.262 0.000 0.957 20 S CB -0.695 62.646 63.200 0.235 0.000 0.784 20 S HN 0.547 nan 8.310 nan 0.000 0.499 21 Y N 2.761 123.219 120.300 0.264 0.000 2.220 21 Y HA 0.020 4.529 4.550 -0.068 0.000 0.291 21 Y C 2.513 178.461 175.900 0.081 0.000 1.129 21 Y CA 1.662 59.840 58.100 0.130 0.000 1.161 21 Y CB -0.892 37.605 38.460 0.061 0.000 0.997 21 Y HN 0.263 nan 8.280 nan 0.000 0.522 22 T N 0.939 115.525 114.554 0.055 0.000 2.746 22 T HA -0.174 4.141 4.350 -0.058 0.000 0.267 22 T C 1.605 176.267 174.700 -0.063 0.000 1.039 22 T CA 1.598 63.668 62.100 -0.050 0.000 1.142 22 T CB -0.289 68.600 68.868 0.034 0.000 0.866 22 T HN 0.361 nan 8.240 nan 0.000 0.444 23 N N 0.961 119.683 118.700 0.036 0.000 2.120 23 N HA -0.056 4.649 4.740 -0.058 0.000 0.188 23 N C 1.510 177.057 175.510 0.062 0.000 1.024 23 N CA 0.806 53.890 53.050 0.057 0.000 0.852 23 N CB -0.638 37.915 38.487 0.110 0.000 1.003 23 N HN 0.346 nan 8.380 nan 0.000 0.424 24 F N 2.200 122.091 119.950 -0.098 0.000 2.046 24 F HA -0.120 4.386 4.527 -0.036 0.000 0.297 24 F C 2.011 177.670 175.800 -0.236 0.000 1.123 24 F CA 1.097 59.010 58.000 -0.146 0.000 1.199 24 F CB -0.470 38.365 39.000 -0.274 0.000 0.972 24 F HN -0.138 nan 8.300 nan 0.000 0.474 25 I N 0.775 120.933 120.570 -0.686 0.000 2.208 25 I HA -0.274 3.861 4.170 -0.058 0.000 0.245 25 I C 2.601 178.474 176.117 -0.405 0.000 1.097 25 I CA 1.614 62.479 61.300 -0.726 0.000 1.363 25 I CB -1.513 36.109 38.000 -0.630 0.000 1.051 25 I HN 0.242 nan 8.210 nan 0.000 0.413 26 R N 1.133 121.482 120.500 -0.250 0.000 2.081 26 R HA -0.149 4.156 4.340 -0.058 0.000 0.235 26 R C 2.379 178.607 176.300 -0.120 0.000 1.131 26 R CA 1.742 57.757 56.100 -0.141 0.000 0.960 26 R CB -0.182 30.072 30.300 -0.077 0.000 0.856 26 R HN 0.317 nan 8.270 nan 0.000 0.436 27 A N 0.093 122.847 122.820 -0.111 0.000 1.902 27 A HA -0.100 4.185 4.320 -0.058 0.000 0.217 27 A C 2.258 179.786 177.584 -0.092 0.000 1.181 27 A CA 1.616 53.621 52.037 -0.054 0.000 0.623 27 A CB -0.542 18.474 19.000 0.028 0.000 0.818 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 V N 0.039 119.820 119.914 -0.222 0.000 2.295 28 V HA -0.283 3.802 4.120 -0.058 0.000 0.246 28 V C 2.638 178.649 176.094 -0.139 0.000 1.049 28 V CA 2.285 64.454 62.300 -0.219 0.000 1.024 28 V CB -0.832 30.733 31.823 -0.429 0.000 0.648 28 V HN 0.531 nan 8.190 nan 0.000 0.447 29 R N 0.162 120.571 120.500 -0.152 0.000 2.091 29 R HA -0.123 4.182 4.340 -0.058 0.000 0.238 29 R C 2.469 178.739 176.300 -0.050 0.000 1.136 29 R CA 1.481 57.525 56.100 -0.092 0.000 0.959 29 R CB -0.883 29.362 30.300 -0.091 0.000 0.856 29 R HN 0.599 nan 8.270 nan 0.000 0.437 30 G N 0.502 109.274 108.800 -0.047 0.000 2.450 30 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.220 30 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.220 30 G C 1.486 176.383 174.900 -0.005 0.000 1.130 30 G CA 0.482 45.571 45.100 -0.019 0.000 0.760 30 G HN 0.144 nan 8.290 nan 0.000 0.557 31 R N -0.553 119.944 120.500 -0.006 0.000 2.254 31 R HA 0.378 4.683 4.340 -0.058 0.000 0.195 31 R C 2.482 178.789 176.300 0.011 0.000 0.957 31 R CA 0.144 56.252 56.100 0.014 0.000 1.024 31 R CB -0.332 29.987 30.300 0.030 0.000 0.952 31 R HN 0.374 nan 8.270 nan 0.000 0.484 32 L N -1.039 120.182 121.223 -0.002 0.000 2.068 32 L HA 0.050 4.355 4.340 -0.058 0.000 0.204 32 L C 1.198 178.074 176.870 0.011 0.000 1.076 32 L CA 0.976 55.818 54.840 0.005 0.000 0.753 32 L CB -0.243 41.815 42.059 -0.002 0.000 0.910 32 L HN 0.088 nan 8.230 nan 0.000 0.439 33 T N -1.679 112.881 114.554 0.009 0.000 2.944 33 T HA 0.241 4.556 4.350 -0.058 0.000 0.284 33 T C 0.922 175.627 174.700 0.009 0.000 1.010 33 T CA 0.036 62.145 62.100 0.014 0.000 1.025 33 T CB 1.560 70.438 68.868 0.018 0.000 1.079 33 T HN 0.300 nan 8.240 nan 0.000 0.516 34 T N -1.051 113.508 114.554 0.010 0.000 2.985 34 T HA 0.384 4.699 4.350 -0.058 0.000 0.254 34 T C 1.570 176.274 174.700 0.007 0.000 1.021 34 T CA 0.749 62.853 62.100 0.006 0.000 0.957 34 T CB 0.003 68.871 68.868 0.001 0.000 1.047 34 T HN 1.402 nan 8.240 nan 0.000 0.511 35 G N 1.009 109.815 108.800 0.009 0.000 2.157 35 G HA2 -0.188 3.737 3.960 -0.058 0.000 0.248 35 G HA3 -0.188 3.737 3.960 -0.058 0.000 0.248 35 G C 1.039 175.943 174.900 0.007 0.000 0.979 35 G CA 0.133 45.237 45.100 0.008 0.000 0.650 35 G HN 1.098 nan 8.290 nan 0.000 0.529 36 A N -0.813 122.013 122.820 0.009 0.000 2.072 36 A HA 0.432 4.717 4.320 -0.058 0.000 0.216 36 A C 0.981 178.574 177.584 0.014 0.000 1.156 36 A CA 1.685 53.727 52.037 0.008 0.000 0.701 36 A CB 0.178 19.181 19.000 0.005 0.000 0.816 36 A HN 0.502 nan 8.150 nan 0.000 0.458 37 D N -0.370 120.043 120.400 0.022 0.000 2.542 37 D HA 0.496 5.101 4.640 -0.058 0.000 0.252 37 D C -1.647 174.662 176.300 0.015 0.000 1.222 37 D CA -0.166 53.850 54.000 0.027 0.000 0.895 37 D CB 1.638 42.478 40.800 0.066 0.000 1.207 37 D HN -0.089 nan 8.370 nan 0.000 0.558 38 V N 4.844 124.756 119.914 -0.004 0.000 2.623 38 V HA 0.554 4.639 4.120 -0.058 0.000 0.304 38 V C -0.425 175.644 176.094 -0.043 0.000 1.054 38 V CA -0.887 61.407 62.300 -0.010 0.000 0.882 38 V CB 2.044 33.864 31.823 -0.005 0.000 1.002 38 V HN 0.396 nan 8.190 nan 0.000 0.424 39 R N 3.853 124.331 120.500 -0.038 0.000 2.439 39 R HA 0.497 4.802 4.340 -0.058 0.000 0.310 39 R C -0.158 176.124 176.300 -0.029 0.000 0.955 39 R CA -0.709 55.326 56.100 -0.109 0.000 0.853 39 R CB 0.861 31.139 30.300 -0.037 0.000 1.171 39 R HN 0.943 nan 8.270 nan 0.000 0.449 40 H N 2.276 121.355 119.070 0.015 0.000 2.791 40 H HA -0.185 4.336 4.556 -0.059 0.000 0.302 40 H C -0.194 175.150 175.328 0.027 0.000 1.198 40 H CA 1.152 57.215 56.048 0.025 0.000 1.145 40 H CB -1.111 28.674 29.762 0.038 0.000 1.385 40 H HN 0.952 nan 8.280 nan 0.000 0.409 41 E N -2.627 117.611 120.200 0.064 0.000 3.916 41 E HA -0.226 4.089 4.350 -0.058 0.000 0.331 41 E C 0.004 176.639 176.600 0.059 0.000 0.729 41 E CA 1.114 57.547 56.400 0.055 0.000 1.222 41 E CB -1.054 28.685 29.700 0.064 0.000 1.633 41 E HN 0.531 nan 8.360 nan 0.000 0.437 42 I N 1.752 122.365 120.570 0.073 0.000 2.330 42 I HA 0.276 4.410 4.170 -0.058 0.000 0.289 42 I C -2.312 173.830 176.117 0.042 0.000 1.001 42 I CA -2.267 59.072 61.300 0.065 0.000 1.193 42 I CB 0.999 39.051 38.000 0.086 0.000 1.345 42 I HN -0.261 nan 8.210 nan 0.000 0.461 43 P HA 0.066 nan 4.420 nan 0.000 0.268 43 P C -0.800 176.521 177.300 0.036 0.000 1.205 43 P CA -0.051 63.067 63.100 0.030 0.000 0.771 43 P CB 0.703 32.420 31.700 0.028 0.000 0.858 44 V N 4.263 124.199 119.914 0.036 0.000 2.555 44 V HA 0.287 4.372 4.120 -0.058 0.000 0.302 44 V C 0.503 176.641 176.094 0.074 0.000 1.038 44 V CA -0.805 61.522 62.300 0.046 0.000 0.887 44 V CB 1.458 33.304 31.823 0.038 0.000 0.991 44 V HN 0.390 nan 8.190 nan 0.000 0.434 45 L N 4.934 126.213 121.223 0.093 0.000 2.473 45 L HA 0.281 4.586 4.340 -0.058 0.000 0.268 45 L C -2.103 174.812 176.870 0.076 0.000 1.215 45 L CA -1.428 53.466 54.840 0.090 0.000 0.823 45 L CB 0.305 42.441 42.059 0.128 0.000 1.099 45 L HN 0.412 nan 8.230 nan 0.000 0.483 46 P HA -0.076 nan 4.420 nan 0.000 0.265 46 P C -0.800 176.437 177.300 -0.105 0.000 1.187 46 P CA 0.181 63.258 63.100 -0.040 0.000 0.766 46 P CB 0.250 31.914 31.700 -0.060 0.000 0.820 47 N N 2.123 120.666 118.700 -0.262 0.000 2.475 47 N HA -0.003 4.702 4.740 -0.058 0.000 0.267 47 N C 1.396 176.721 175.510 -0.308 0.000 1.169 47 N CA -0.396 52.340 53.050 -0.523 0.000 0.947 47 N CB 0.338 38.239 38.487 -0.977 0.000 1.061 47 N HN 0.288 nan 8.380 nan 0.000 0.466 48 R N 2.895 123.254 120.500 -0.235 0.000 2.096 48 R HA -0.054 4.251 4.340 -0.058 0.000 0.235 48 R C -0.007 176.186 176.300 -0.178 0.000 1.127 48 R CA 0.789 56.783 56.100 -0.178 0.000 0.968 48 R CB -0.023 30.197 30.300 -0.133 0.000 0.861 48 R HN 0.429 nan 8.270 nan 0.000 0.440 49 V N 1.629 121.425 119.914 -0.196 0.000 2.458 49 V HA 0.125 4.210 4.120 -0.058 0.000 0.287 49 V C 1.182 177.182 176.094 -0.156 0.000 1.009 49 V CA 1.172 63.376 62.300 -0.160 0.000 1.091 49 V CB 0.518 32.250 31.823 -0.152 0.000 0.960 49 V HN 0.766 nan 8.190 nan 0.000 0.476 50 G N 4.130 112.857 108.800 -0.122 0.000 2.179 50 G HA2 -0.235 3.690 3.960 -0.058 0.000 0.260 50 G HA3 -0.235 3.690 3.960 -0.058 0.000 0.260 50 G C -0.108 174.725 174.900 -0.111 0.000 0.977 50 G CA 0.148 45.184 45.100 -0.107 0.000 0.641 50 G HN 0.780 nan 8.290 nan 0.000 0.533 51 L N 2.391 123.536 121.223 -0.131 0.000 2.369 51 L HA 0.602 4.907 4.340 -0.058 0.000 0.279 51 L C -1.493 175.301 176.870 -0.126 0.000 1.108 51 L CA -1.875 52.886 54.840 -0.131 0.000 0.852 51 L CB 0.190 42.155 42.059 -0.157 0.000 1.169 51 L HN -0.028 nan 8.230 nan 0.000 0.452 52 P HA 0.007 nan 4.420 nan 0.000 0.266 52 P C 0.822 178.051 177.300 -0.119 0.000 1.195 52 P CA -0.136 62.905 63.100 -0.098 0.000 0.768 52 P CB 0.583 32.240 31.700 -0.071 0.000 0.838 53 I N 3.262 123.744 120.570 -0.148 0.000 2.335 53 I HA -0.233 3.902 4.170 -0.058 0.000 0.251 53 I C 1.588 177.685 176.117 -0.033 0.000 1.129 53 I CA 1.512 62.699 61.300 -0.188 0.000 1.402 53 I CB -0.587 37.180 38.000 -0.388 0.000 1.069 53 I HN 0.377 nan 8.210 nan 0.000 0.424 54 N N 0.373 119.054 118.700 -0.032 0.000 2.571 54 N HA -0.175 4.530 4.740 -0.058 0.000 0.189 54 N C 1.118 176.712 175.510 0.141 0.000 1.154 54 N CA 0.893 53.948 53.050 0.008 0.000 0.907 54 N CB -0.324 38.117 38.487 -0.076 0.000 0.977 54 N HN 0.604 nan 8.380 nan 0.000 0.449 55 Q N -0.969 118.888 119.800 0.095 0.000 2.139 55 Q HA 0.251 4.556 4.340 -0.058 0.000 0.219 55 Q C 1.044 177.016 176.000 -0.047 0.000 0.805 55 Q CA -0.351 55.487 55.803 0.058 0.000 1.024 55 Q CB 0.798 29.529 28.738 -0.012 0.000 1.163 55 Q HN 0.070 nan 8.270 nan 0.000 0.485 56 R N -0.022 120.387 120.500 -0.153 0.000 2.161 56 R HA 0.098 4.403 4.340 -0.058 0.000 0.213 56 R C -0.452 175.358 176.300 -0.818 0.000 1.055 56 R CA 1.125 56.887 56.100 -0.564 0.000 0.996 56 R CB 0.377 30.160 30.300 -0.861 0.000 0.901 56 R HN -0.046 nan 8.270 nan 0.000 0.456 57 F N -0.568 119.104 119.950 -0.464 0.000 2.631 57 F HA 0.478 4.970 4.527 -0.059 0.000 0.328 57 F C 0.023 175.597 175.800 -0.377 0.000 1.067 57 F CA -1.497 56.181 58.000 -0.536 0.000 0.969 57 F CB 1.432 39.908 39.000 -0.874 0.000 1.332 57 F HN -0.156 nan 8.300 nan 0.000 0.490 58 I N -0.353 120.238 120.570 0.035 0.000 2.969 58 I HA 0.736 4.871 4.170 -0.058 0.000 0.307 58 I C -1.898 174.278 176.117 0.100 0.000 1.149 58 I CA -1.023 60.327 61.300 0.083 0.000 1.008 58 I CB 2.558 40.610 38.000 0.086 0.000 1.232 58 I HN 0.393 nan 8.210 nan 0.000 0.435 59 L N 4.191 125.503 121.223 0.148 0.000 2.346 59 L HA 0.686 4.991 4.340 -0.058 0.000 0.274 59 L C -0.855 176.147 176.870 0.221 0.000 1.007 59 L CA -1.156 53.797 54.840 0.188 0.000 0.818 59 L CB 2.154 44.344 42.059 0.219 0.000 1.284 59 L HN 0.391 nan 8.230 nan 0.000 0.424 60 V N 1.889 121.957 119.914 0.256 0.000 2.349 60 V HA 0.226 4.311 4.120 -0.058 0.000 0.284 60 V C -0.171 176.082 176.094 0.265 0.000 1.014 60 V CA -0.521 61.959 62.300 0.300 0.000 0.826 60 V CB 1.519 33.552 31.823 0.349 0.000 1.009 60 V HN 0.742 nan 8.190 nan 0.000 0.431 61 E N 5.519 125.852 120.200 0.223 0.000 2.089 61 E HA 0.485 4.800 4.350 -0.058 0.000 0.284 61 E C -1.115 175.551 176.600 0.111 0.000 1.023 61 E CA -0.468 56.031 56.400 0.166 0.000 0.819 61 E CB 0.805 30.588 29.700 0.138 0.000 1.076 61 E HN 0.623 nan 8.360 nan 0.000 0.396 62 L N 3.461 124.747 121.223 0.105 0.000 2.295 62 L HA 0.437 4.742 4.340 -0.058 0.000 0.285 62 L C -0.185 176.687 176.870 0.004 0.000 1.035 62 L CA -0.617 54.256 54.840 0.055 0.000 0.806 62 L CB 1.727 43.846 42.059 0.100 0.000 1.214 62 L HN 0.470 nan 8.230 nan 0.000 0.426 63 S N 1.778 117.436 115.700 -0.071 0.000 2.599 63 S HA 0.657 5.092 4.470 -0.058 0.000 0.294 63 S C -0.873 173.650 174.600 -0.128 0.000 1.094 63 S CA -0.887 57.257 58.200 -0.094 0.000 0.931 63 S CB 2.099 65.238 63.200 -0.101 0.000 1.093 63 S HN 0.783 nan 8.310 nan 0.000 0.488 64 N N -0.532 118.101 118.700 -0.112 0.000 2.629 64 N HA 0.313 5.018 4.740 -0.058 0.000 0.279 64 N C 0.131 175.608 175.510 -0.055 0.000 1.344 64 N CA -0.795 52.204 53.050 -0.084 0.000 0.789 64 N CB -0.122 38.332 38.487 -0.055 0.000 1.508 64 N HN 0.615 nan 8.380 nan 0.000 0.516 65 H N -0.176 118.832 119.070 -0.103 0.000 2.489 65 H HA 0.129 4.626 4.556 -0.098 0.000 0.295 65 H C 1.253 176.535 175.328 -0.076 0.000 1.082 65 H CA 2.032 58.029 56.048 -0.085 0.000 1.295 65 H CB -0.265 29.457 29.762 -0.068 0.000 1.380 65 H HN 0.686 nan 8.280 nan 0.000 0.548 66 A N 0.143 122.854 122.820 -0.181 0.000 2.252 66 A HA 0.041 4.326 4.320 -0.058 0.000 0.207 66 A C 0.648 178.097 177.584 -0.226 0.000 1.194 66 A CA 0.726 52.630 52.037 -0.221 0.000 0.809 66 A CB -0.168 18.765 19.000 -0.112 0.000 0.814 66 A HN 0.496 nan 8.150 nan 0.000 0.482 67 E N -1.514 118.557 120.200 -0.215 0.000 2.637 67 E HA -0.182 4.133 4.350 -0.058 0.000 0.265 67 E C -0.611 175.845 176.600 -0.241 0.000 1.073 67 E CA 0.796 57.082 56.400 -0.190 0.000 0.778 67 E CB -1.963 27.637 29.700 -0.168 0.000 1.362 67 E HN 0.686 nan 8.360 nan 0.000 0.413 68 L N -0.293 120.754 121.223 -0.293 0.000 2.334 68 L HA 0.546 4.850 4.340 -0.058 0.000 0.273 68 L C 0.458 177.180 176.870 -0.247 0.000 1.013 68 L CA -0.658 53.897 54.840 -0.476 0.000 0.816 68 L CB 2.050 43.673 42.059 -0.726 0.000 1.278 68 L HN -0.150 nan 8.230 nan 0.000 0.431 69 S N 0.942 116.559 115.700 -0.139 0.000 2.549 69 S HA 0.789 5.224 4.470 -0.058 0.000 0.280 69 S C -0.887 173.806 174.600 0.155 0.000 1.109 69 S CA -0.667 57.543 58.200 0.017 0.000 0.905 69 S CB 2.564 65.777 63.200 0.022 0.000 1.081 69 S HN 0.459 nan 8.310 nan 0.000 0.477 70 V N -0.448 119.549 119.914 0.139 0.000 3.049 70 V HA 0.884 4.969 4.120 -0.058 0.000 0.309 70 V C -0.916 175.284 176.094 0.177 0.000 1.148 70 V CA -0.630 61.785 62.300 0.191 0.000 0.990 70 V CB 1.872 33.828 31.823 0.222 0.000 1.039 70 V HN 0.729 nan 8.190 nan 0.000 0.430 71 T N 4.775 119.443 114.554 0.190 0.000 2.815 71 T HA 0.655 4.970 4.350 -0.058 0.000 0.289 71 T C -0.354 174.560 174.700 0.356 0.000 1.000 71 T CA -0.302 61.944 62.100 0.243 0.000 0.958 71 T CB 0.952 69.969 68.868 0.249 0.000 0.944 71 T HN 0.688 nan 8.240 nan 0.000 0.442 72 L N 2.264 123.698 121.223 0.352 0.000 2.379 72 L HA 0.789 5.094 4.340 -0.058 0.000 0.269 72 L C 0.453 177.537 176.870 0.357 0.000 1.084 72 L CA -1.040 54.023 54.840 0.372 0.000 0.802 72 L CB 0.902 43.136 42.059 0.291 0.000 1.175 72 L HN 0.641 nan 8.230 nan 0.000 0.448 73 A N 3.319 126.329 122.820 0.318 0.000 2.304 73 A HA 0.761 5.046 4.320 -0.058 0.000 0.314 73 A C -0.977 176.705 177.584 0.163 0.000 1.187 73 A CA -0.418 51.703 52.037 0.140 0.000 0.810 73 A CB 0.829 19.787 19.000 -0.070 0.000 1.183 73 A HN 0.468 nan 8.150 nan 0.000 0.487 74 L N 1.964 123.290 121.223 0.172 0.000 2.329 74 L HA 0.415 4.720 4.340 -0.058 0.000 0.279 74 L C -0.013 177.045 176.870 0.312 0.000 1.014 74 L CA -0.323 54.649 54.840 0.221 0.000 0.814 74 L CB 1.767 43.916 42.059 0.149 0.000 1.257 74 L HN 0.694 nan 8.230 nan 0.000 0.424 75 D N 1.169 121.773 120.400 0.340 0.000 2.317 75 D HA 0.087 4.692 4.640 -0.058 0.000 0.252 75 D C 1.094 177.443 176.300 0.082 0.000 1.174 75 D CA -0.145 53.990 54.000 0.226 0.000 0.866 75 D CB 1.827 42.757 40.800 0.217 0.000 1.127 75 D HN 0.384 nan 8.370 nan 0.000 0.467 76 V N 2.210 122.103 119.914 -0.035 0.000 2.759 76 V HA -0.156 3.929 4.120 -0.058 0.000 0.256 76 V C 1.947 178.049 176.094 0.013 0.000 1.080 76 V CA 2.023 64.315 62.300 -0.012 0.000 1.101 76 V CB -1.373 30.419 31.823 -0.052 0.000 0.698 76 V HN 0.687 nan 8.190 nan 0.000 0.477 77 T N -0.399 114.145 114.554 -0.015 0.000 2.995 77 T HA -0.058 4.257 4.350 -0.058 0.000 0.269 77 T C 1.204 175.976 174.700 0.120 0.000 1.091 77 T CA 1.504 63.613 62.100 0.015 0.000 1.128 77 T CB -0.552 68.290 68.868 -0.044 0.000 0.891 77 T HN 0.761 nan 8.240 nan 0.000 0.492 78 N N -0.095 118.714 118.700 0.182 0.000 1.986 78 N HA 0.424 5.129 4.740 -0.058 0.000 0.227 78 N C 0.848 176.534 175.510 0.293 0.000 1.387 78 N CA 0.251 53.516 53.050 0.358 0.000 0.810 78 N CB 0.025 38.706 38.487 0.324 0.000 1.140 78 N HN 0.495 nan 8.380 nan 0.000 0.504 79 A N -0.641 122.282 122.820 0.172 0.000 2.861 79 A HA -0.287 3.998 4.320 -0.058 0.000 0.261 79 A C -0.199 177.443 177.584 0.097 0.000 1.351 79 A CA 0.843 52.922 52.037 0.070 0.000 0.904 79 A CB -2.861 16.094 19.000 -0.076 0.000 1.076 79 A HN 0.618 nan 8.150 nan 0.000 0.729 80 Y N 0.132 120.463 120.300 0.052 0.000 2.402 80 Y HA 0.421 4.937 4.550 -0.057 0.000 0.333 80 Y C 0.591 176.561 175.900 0.118 0.000 1.076 80 Y CA 0.411 58.546 58.100 0.057 0.000 1.299 80 Y CB 0.806 39.309 38.460 0.071 0.000 1.197 80 Y HN 0.276 nan 8.280 nan 0.000 0.517 81 V N 8.504 128.372 119.914 -0.076 0.000 2.446 81 V HA -0.011 4.074 4.120 -0.058 0.000 0.276 81 V C 0.807 177.106 176.094 0.341 0.000 1.030 81 V CA 0.534 62.905 62.300 0.120 0.000 1.033 81 V CB 0.468 32.342 31.823 0.085 0.000 0.993 81 V HN 0.854 nan 8.190 nan 0.000 0.477 82 V N 2.426 122.614 119.914 0.457 0.000 3.644 82 V HA 0.748 4.833 4.120 -0.058 0.000 0.267 82 V C 0.747 177.097 176.094 0.426 0.000 1.277 82 V CA 0.949 63.591 62.300 0.571 0.000 1.096 82 V CB -0.150 31.911 31.823 0.397 0.000 0.828 82 V HN 1.020 nan 8.190 nan 0.000 0.446 83 G N -0.233 108.730 108.800 0.271 0.000 2.315 83 G HA2 0.491 4.416 3.960 -0.058 0.000 0.294 83 G HA3 0.491 4.416 3.960 -0.058 0.000 0.294 83 G C -1.664 173.409 174.900 0.288 0.000 1.300 83 G CA -0.129 45.038 45.100 0.111 0.000 0.843 83 G HN 1.200 nan 8.290 nan 0.000 0.527 84 Y N -1.170 119.106 120.300 -0.040 0.000 2.656 84 Y HA 0.883 5.398 4.550 -0.058 0.000 0.334 84 Y C -0.906 174.786 175.900 -0.346 0.000 1.179 84 Y CA -1.516 56.594 58.100 0.017 0.000 1.050 84 Y CB 1.491 40.021 38.460 0.117 0.000 1.308 84 Y HN 0.774 nan 8.280 nan 0.000 0.456 85 R N 2.187 122.293 120.500 -0.656 0.000 2.670 85 R HA 0.918 5.223 4.340 -0.058 0.000 0.289 85 R C -1.841 174.242 176.300 -0.362 0.000 0.965 85 R CA -0.879 54.658 56.100 -0.937 0.000 0.899 85 R CB 1.804 31.180 30.300 -1.541 0.000 1.173 85 R HN 1.174 nan 8.270 nan 0.000 0.456 86 A N 3.079 125.704 122.820 -0.325 0.000 2.499 86 A HA 0.581 4.866 4.320 -0.058 0.000 0.280 86 A C 0.327 177.773 177.584 -0.230 0.000 1.135 86 A CA 0.044 51.993 52.037 -0.146 0.000 0.744 86 A CB 0.987 19.960 19.000 -0.044 0.000 1.213 86 A HN 1.120 nan 8.150 nan 0.000 0.434 87 G N 2.983 111.687 108.800 -0.159 0.000 2.596 87 G HA2 -0.374 3.551 3.960 -0.058 0.000 0.304 87 G HA3 -0.374 3.551 3.960 -0.058 0.000 0.304 87 G C 0.512 175.324 174.900 -0.146 0.000 1.189 87 G CA 0.920 45.939 45.100 -0.135 0.000 0.986 87 G HN 1.020 nan 8.290 nan 0.000 0.548 88 N N 1.170 119.789 118.700 -0.135 0.000 2.313 88 N HA 0.446 5.151 4.740 -0.058 0.000 0.207 88 N C -0.324 175.084 175.510 -0.170 0.000 1.141 88 N CA 0.570 53.543 53.050 -0.128 0.000 0.830 88 N CB 0.593 39.028 38.487 -0.087 0.000 1.008 88 N HN 0.377 nan 8.380 nan 0.000 0.481 89 S N 0.102 115.671 115.700 -0.219 0.000 2.548 89 S HA 0.787 5.222 4.470 -0.058 0.000 0.286 89 S C -0.924 173.373 174.600 -0.505 0.000 1.098 89 S CA -0.811 57.212 58.200 -0.295 0.000 0.930 89 S CB 2.136 65.269 63.200 -0.113 0.000 1.070 89 S HN 0.173 nan 8.310 nan 0.000 0.480 90 A N 1.973 124.366 122.820 -0.712 0.000 2.414 90 A HA 0.828 5.113 4.320 -0.058 0.000 0.306 90 A C -2.012 174.864 177.584 -1.181 0.000 1.054 90 A CA -0.578 50.907 52.037 -0.919 0.000 0.724 90 A CB 0.853 19.416 19.000 -0.729 0.000 1.267 90 A HN 0.712 nan 8.150 nan 0.000 0.418 91 Y N 0.490 120.160 120.300 -1.049 0.000 2.391 91 Y HA 0.690 5.204 4.550 -0.059 0.000 0.341 91 Y C -0.852 174.442 175.900 -1.010 0.000 0.965 91 Y CA -0.640 56.892 58.100 -0.945 0.000 1.067 91 Y CB 1.906 39.906 38.460 -0.767 0.000 1.199 91 Y HN 0.567 nan 8.280 nan 0.000 0.450 92 F N 2.277 122.016 119.950 -0.352 0.000 2.532 92 F HA 0.543 5.035 4.527 -0.057 0.000 0.321 92 F C -0.500 175.222 175.800 -0.130 0.000 1.089 92 F CA -1.405 56.471 58.000 -0.206 0.000 0.926 92 F CB 0.933 39.875 39.000 -0.096 0.000 1.168 92 F HN 0.241 nan 8.300 nan 0.000 0.459 93 F N 0.862 121.007 119.950 0.325 0.000 2.485 93 F HA 0.087 4.578 4.527 -0.060 0.000 0.327 93 F C 1.198 177.121 175.800 0.206 0.000 1.203 93 F CA -0.310 57.833 58.000 0.238 0.000 1.295 93 F CB 0.139 39.259 39.000 0.200 0.000 1.191 93 F HN 0.424 nan 8.300 nan 0.000 0.588 94 H N 3.242 122.479 119.070 0.279 0.000 3.026 94 H HA 0.103 4.624 4.556 -0.059 0.000 0.289 94 H C -2.193 173.224 175.328 0.149 0.000 1.022 94 H CA -1.562 54.590 56.048 0.173 0.000 1.477 94 H CB 0.457 30.306 29.762 0.145 0.000 1.510 94 H HN 0.211 nan 8.280 nan 0.000 0.535 95 P HA -0.047 nan 4.420 nan 0.000 0.267 95 P C 0.316 177.436 177.300 -0.300 0.000 1.200 95 P CA -0.142 62.834 63.100 -0.206 0.000 0.772 95 P CB 0.777 32.374 31.700 -0.171 0.000 0.855 96 D N 0.714 121.013 120.400 -0.168 0.000 2.234 96 D HA -0.033 4.572 4.640 -0.058 0.000 0.205 96 D C 0.501 176.739 176.300 -0.103 0.000 0.962 96 D CA 1.402 55.329 54.000 -0.122 0.000 0.855 96 D CB -0.109 40.627 40.800 -0.106 0.000 0.951 96 D HN 0.561 nan 8.370 nan 0.000 0.500 97 N N -1.544 117.093 118.700 -0.106 0.000 2.934 97 N HA 0.078 4.783 4.740 -0.058 0.000 0.253 97 N C 0.202 175.670 175.510 -0.069 0.000 1.466 97 N CA -0.618 52.389 53.050 -0.073 0.000 0.858 97 N CB 1.003 39.456 38.487 -0.056 0.000 1.459 97 N HN -0.426 nan 8.380 nan 0.000 0.532 98 Q N -0.207 119.565 119.800 -0.046 0.000 2.124 98 Q HA -0.056 4.249 4.340 -0.058 0.000 0.202 98 Q C 0.773 176.752 176.000 -0.034 0.000 0.977 98 Q CA 1.930 57.712 55.803 -0.036 0.000 0.850 98 Q CB -0.233 28.491 28.738 -0.022 0.000 0.901 98 Q HN 0.735 nan 8.270 nan 0.000 0.429 99 E N 0.201 120.379 120.200 -0.036 0.000 2.077 99 E HA -0.153 4.162 4.350 -0.058 0.000 0.193 99 E C 1.552 178.135 176.600 -0.029 0.000 0.989 99 E CA 1.466 57.846 56.400 -0.034 0.000 0.800 99 E CB -0.167 29.505 29.700 -0.046 0.000 0.746 99 E HN 0.400 nan 8.360 nan 0.000 0.452 100 D N 0.097 120.473 120.400 -0.040 0.000 2.183 100 D HA -0.027 4.578 4.640 -0.058 0.000 0.203 100 D C 1.814 178.099 176.300 -0.024 0.000 0.969 100 D CA 1.244 55.229 54.000 -0.024 0.000 0.842 100 D CB -0.271 40.499 40.800 -0.049 0.000 0.957 100 D HN 0.209 nan 8.370 nan 0.000 0.484 101 A N 0.949 123.737 122.820 -0.052 0.000 1.930 101 A HA -0.178 4.107 4.320 -0.058 0.000 0.217 101 A C 2.106 179.657 177.584 -0.056 0.000 1.175 101 A CA 1.263 53.258 52.037 -0.070 0.000 0.627 101 A CB -0.306 18.655 19.000 -0.066 0.000 0.815 101 A HN 0.076 nan 8.150 nan 0.000 0.443 102 E N 0.223 120.415 120.200 -0.013 0.000 2.072 102 E HA -0.080 4.235 4.350 -0.058 0.000 0.190 102 E C 2.243 178.920 176.600 0.129 0.000 0.982 102 E CA 1.035 57.452 56.400 0.028 0.000 0.803 102 E CB -0.258 29.467 29.700 0.043 0.000 0.755 102 E HN 0.458 nan 8.360 nan 0.000 0.453 103 A N 1.579 124.481 122.820 0.137 0.000 1.883 103 A HA -0.169 4.116 4.320 -0.058 0.000 0.217 103 A C 2.276 180.056 177.584 0.326 0.000 1.186 103 A CA 1.433 53.628 52.037 0.264 0.000 0.624 103 A CB -0.758 18.346 19.000 0.173 0.000 0.822 103 A HN 0.318 nan 8.150 nan 0.000 0.444 104 I N 0.783 121.371 120.570 0.031 0.000 2.700 104 I HA -0.189 3.946 4.170 -0.058 0.000 0.261 104 I C 2.459 178.313 176.117 -0.437 0.000 1.219 104 I CA 1.512 62.581 61.300 -0.385 0.000 1.463 104 I CB -0.550 37.041 38.000 -0.682 0.000 1.092 104 I HN 0.556 nan 8.210 nan 0.000 0.452 105 T N -2.992 111.428 114.554 -0.222 0.000 3.051 105 T HA -0.153 4.162 4.350 -0.058 0.000 0.269 105 T C 1.530 176.071 174.700 -0.264 0.000 1.127 105 T CA 0.966 62.914 62.100 -0.254 0.000 1.107 105 T CB -0.461 68.262 68.868 -0.242 0.000 0.898 105 T HN 0.430 nan 8.240 nan 0.000 0.517 106 H N 0.140 119.180 119.070 -0.051 0.000 2.539 106 H HA 0.391 4.912 4.556 -0.059 0.000 0.267 106 H C 0.416 175.779 175.328 0.058 0.000 0.982 106 H CA 0.016 56.099 56.048 0.058 0.000 1.146 106 H CB 0.305 30.193 29.762 0.210 0.000 1.382 106 H HN 0.374 nan 8.280 nan 0.000 0.577 107 L N 0.785 121.963 121.223 -0.075 0.000 2.322 107 L HA 0.134 4.439 4.340 -0.058 0.000 0.279 107 L C -0.089 176.729 176.870 -0.085 0.000 1.036 107 L CA -0.770 53.900 54.840 -0.283 0.000 0.807 107 L CB 0.848 42.492 42.059 -0.691 0.000 1.226 107 L HN 0.028 nan 8.230 nan 0.000 0.433 108 F N 0.401 120.433 119.950 0.137 0.000 2.943 108 F HA -0.241 4.251 4.527 -0.059 0.000 0.258 108 F C 1.775 177.602 175.800 0.044 0.000 0.995 108 F CA 0.925 58.975 58.000 0.084 0.000 0.896 108 F CB -2.394 36.644 39.000 0.063 0.000 0.821 108 F HN 0.694 nan 8.300 nan 0.000 0.828 109 T N -3.434 111.206 114.554 0.144 0.000 3.051 109 T HA -0.151 4.164 4.350 -0.058 0.000 0.269 109 T C 1.424 176.150 174.700 0.044 0.000 1.127 109 T CA 1.287 63.422 62.100 0.059 0.000 1.107 109 T CB -0.124 68.752 68.868 0.013 0.000 0.898 109 T HN 0.644 nan 8.240 nan 0.000 0.517 110 D N 1.709 122.152 120.400 0.071 0.000 2.355 110 D HA 0.012 4.617 4.640 -0.058 0.000 0.206 110 D C 1.086 177.389 176.300 0.005 0.000 1.010 110 D CA 0.103 54.122 54.000 0.033 0.000 0.875 110 D CB -0.682 40.142 40.800 0.041 0.000 0.966 110 D HN 0.525 nan 8.370 nan 0.000 0.512 111 V N -0.042 119.877 119.914 0.009 0.000 2.814 111 V HA -0.063 4.022 4.120 -0.058 0.000 0.307 111 V C 1.506 177.543 176.094 -0.094 0.000 1.089 111 V CA -0.069 62.191 62.300 -0.067 0.000 1.212 111 V CB 0.870 32.619 31.823 -0.124 0.000 0.912 111 V HN -0.080 nan 8.190 nan 0.000 0.497 112 Q N 2.837 122.570 119.800 -0.112 0.000 2.230 112 Q HA 0.035 4.340 4.340 -0.058 0.000 0.202 112 Q C 0.304 176.198 176.000 -0.176 0.000 0.963 112 Q CA 1.455 57.189 55.803 -0.114 0.000 0.866 112 Q CB 0.077 28.761 28.738 -0.090 0.000 0.931 112 Q HN 0.938 nan 8.270 nan 0.000 0.452 113 N N 0.963 119.512 118.700 -0.251 0.000 2.519 113 N HA 0.263 4.968 4.740 -0.058 0.000 0.286 113 N C -1.464 173.670 175.510 -0.627 0.000 1.079 113 N CA -0.365 52.418 53.050 -0.446 0.000 0.878 113 N CB 1.602 39.853 38.487 -0.394 0.000 1.375 113 N HN 0.129 nan 8.380 nan 0.000 0.514 114 R N 1.398 121.523 120.500 -0.624 0.000 2.514 114 R HA 0.590 4.895 4.340 -0.058 0.000 0.301 114 R C -1.050 174.835 176.300 -0.691 0.000 0.962 114 R CA -0.659 55.136 56.100 -0.508 0.000 0.882 114 R CB 1.161 31.396 30.300 -0.107 0.000 1.143 114 R HN 0.394 nan 8.270 nan 0.000 0.452 115 Y N -0.043 120.003 120.300 -0.423 0.000 2.512 115 Y HA 0.401 4.915 4.550 -0.059 0.000 0.348 115 Y C -0.100 175.637 175.900 -0.272 0.000 0.990 115 Y CA -0.923 56.975 58.100 -0.336 0.000 1.033 115 Y CB 2.905 41.090 38.460 -0.458 0.000 1.259 115 Y HN 0.490 nan 8.280 nan 0.000 0.461 116 T N 3.819 118.401 114.554 0.047 0.000 2.786 116 T HA 0.435 4.750 4.350 -0.058 0.000 0.283 116 T C -0.664 174.071 174.700 0.058 0.000 0.992 116 T CA -0.669 61.465 62.100 0.056 0.000 0.954 116 T CB 0.027 68.983 68.868 0.146 0.000 0.934 116 T HN 0.187 nan 8.240 nan 0.000 0.440 117 F N 1.627 121.617 119.950 0.066 0.000 2.553 117 F HA 0.342 4.833 4.527 -0.060 0.000 0.356 117 F C 1.559 177.309 175.800 -0.082 0.000 1.142 117 F CA -0.917 56.996 58.000 -0.145 0.000 1.322 117 F CB 0.368 38.877 39.000 -0.818 0.000 1.126 117 F HN 0.682 nan 8.300 nan 0.000 0.599 118 A N 2.935 125.885 122.820 0.218 0.000 2.208 118 A HA 0.140 4.425 4.320 -0.058 0.000 0.209 118 A C 0.168 177.805 177.584 0.088 0.000 1.161 118 A CA 0.243 52.344 52.037 0.107 0.000 0.782 118 A CB -1.115 17.983 19.000 0.164 0.000 0.816 118 A HN 0.536 nan 8.150 nan 0.000 0.477 119 F N -2.843 117.246 119.950 0.231 0.000 2.523 119 F HA 0.792 5.283 4.527 -0.060 0.000 0.329 119 F C 0.561 176.554 175.800 0.322 0.000 1.061 119 F CA -1.470 56.644 58.000 0.190 0.000 0.967 119 F CB 0.292 39.364 39.000 0.121 0.000 1.218 119 F HN -0.012 nan 8.300 nan 0.000 0.480 120 G N -0.601 108.434 108.800 0.392 0.000 2.580 120 G HA2 0.421 4.346 3.960 -0.058 0.000 0.278 120 G HA3 0.421 4.346 3.960 -0.058 0.000 0.278 120 G C 0.421 175.344 174.900 0.038 0.000 1.212 120 G CA -0.617 44.633 45.100 0.250 0.000 0.939 120 G HN 1.173 nan 8.290 nan 0.000 0.513 121 G N -0.999 107.590 108.800 -0.352 0.000 3.434 121 G HA2 0.168 4.093 3.960 -0.058 0.000 0.258 121 G HA3 0.168 4.093 3.960 -0.058 0.000 0.258 121 G C 0.471 175.025 174.900 -0.577 0.000 1.128 121 G CA -0.346 44.033 45.100 -1.202 0.000 0.792 121 G HN 0.805 nan 8.290 nan 0.000 0.539 122 N N -1.175 117.409 118.700 -0.193 0.000 2.503 122 N HA 0.142 4.847 4.740 -0.058 0.000 0.267 122 N C 0.691 176.140 175.510 -0.101 0.000 1.214 122 N CA -0.637 52.328 53.050 -0.141 0.000 0.959 122 N CB 0.836 39.328 38.487 0.008 0.000 1.142 122 N HN -0.012 nan 8.380 nan 0.000 0.455 123 Y N 0.111 120.398 120.300 -0.021 0.000 2.151 123 Y HA -0.224 4.290 4.550 -0.060 0.000 0.284 123 Y C 1.629 177.527 175.900 -0.004 0.000 1.166 123 Y CA 1.358 59.448 58.100 -0.016 0.000 1.163 123 Y CB -0.579 37.881 38.460 -0.001 0.000 0.974 123 Y HN 0.603 nan 8.280 nan 0.000 0.511 124 D N -0.355 120.148 120.400 0.171 0.000 2.126 124 D HA -0.214 4.391 4.640 -0.058 0.000 0.190 124 D C 2.320 178.661 176.300 0.067 0.000 1.001 124 D CA 1.692 55.753 54.000 0.101 0.000 0.841 124 D CB -0.267 40.582 40.800 0.082 0.000 0.949 124 D HN 0.148 nan 8.370 nan 0.000 0.446 125 R N 0.354 120.891 120.500 0.062 0.000 2.066 125 R HA -0.049 4.256 4.340 -0.058 0.000 0.232 125 R C 2.195 178.495 176.300 -0.001 0.000 1.131 125 R CA 0.648 56.771 56.100 0.038 0.000 0.955 125 R CB -0.864 29.489 30.300 0.088 0.000 0.851 125 R HN 0.067 nan 8.270 nan 0.000 0.432 126 L N 1.238 122.482 121.223 0.035 0.000 2.046 126 L HA -0.103 4.202 4.340 -0.058 0.000 0.208 126 L C 1.948 178.834 176.870 0.028 0.000 1.077 126 L CA 1.854 56.721 54.840 0.045 0.000 0.747 126 L CB -0.732 41.397 42.059 0.117 0.000 0.896 126 L HN 0.317 nan 8.230 nan 0.000 0.432 127 E N -1.487 118.741 120.200 0.047 0.000 2.150 127 E HA -0.213 4.102 4.350 -0.058 0.000 0.193 127 E C 2.142 178.736 176.600 -0.011 0.000 0.985 127 E CA 0.604 57.015 56.400 0.018 0.000 0.814 127 E CB -0.039 29.675 29.700 0.022 0.000 0.752 127 E HN 0.493 nan 8.360 nan 0.000 0.466 128 Q N 0.489 120.279 119.800 -0.017 0.000 2.046 128 Q HA -0.113 4.192 4.340 -0.058 0.000 0.200 128 Q C 2.411 178.371 176.000 -0.067 0.000 0.975 128 Q CA 1.008 56.791 55.803 -0.035 0.000 0.836 128 Q CB -0.134 28.585 28.738 -0.032 0.000 0.896 128 Q HN 0.362 nan 8.270 nan 0.000 0.428 129 L N -0.134 121.023 121.223 -0.111 0.000 2.056 129 L HA -0.141 4.164 4.340 -0.058 0.000 0.207 129 L C 2.383 179.190 176.870 -0.105 0.000 1.078 129 L CA 1.110 55.853 54.840 -0.162 0.000 0.749 129 L CB -0.536 41.340 42.059 -0.305 0.000 0.901 129 L HN 0.109 nan 8.230 nan 0.000 0.433 130 A N -0.412 122.365 122.820 -0.072 0.000 2.066 130 A HA 0.087 4.372 4.320 -0.058 0.000 0.218 130 A C 1.775 179.334 177.584 -0.041 0.000 1.157 130 A CA 0.995 53.002 52.037 -0.050 0.000 0.670 130 A CB -0.674 18.310 19.000 -0.026 0.000 0.804 130 A HN 0.558 nan 8.150 nan 0.000 0.453 131 G N -1.206 107.571 108.800 -0.038 0.000 2.176 131 G HA2 -0.215 3.710 3.960 -0.058 0.000 0.252 131 G HA3 -0.215 3.710 3.960 -0.058 0.000 0.252 131 G C -0.260 174.625 174.900 -0.025 0.000 1.024 131 G CA 0.327 45.409 45.100 -0.030 0.000 0.755 131 G HN 0.587 nan 8.290 nan 0.000 0.507 132 N N -1.165 117.520 118.700 -0.024 0.000 2.555 132 N HA 0.411 5.116 4.740 -0.058 0.000 0.265 132 N C -0.012 175.482 175.510 -0.026 0.000 1.135 132 N CA -0.656 52.379 53.050 -0.024 0.000 0.925 132 N CB 1.542 40.014 38.487 -0.026 0.000 1.662 132 N HN 0.133 nan 8.380 nan 0.000 0.489 133 L N 1.471 122.675 121.223 -0.032 0.000 2.468 133 L HA 0.422 4.727 4.340 -0.058 0.000 0.254 133 L C 2.099 178.929 176.870 -0.067 0.000 1.171 133 L CA -0.537 54.276 54.840 -0.045 0.000 0.809 133 L CB 0.792 42.825 42.059 -0.042 0.000 1.155 133 L HN 0.428 nan 8.230 nan 0.000 0.473 134 R N 0.480 120.914 120.500 -0.111 0.000 2.091 134 R HA -0.193 4.112 4.340 -0.058 0.000 0.238 134 R C 1.905 178.145 176.300 -0.101 0.000 1.136 134 R CA 1.900 57.913 56.100 -0.146 0.000 0.959 134 R CB -0.242 29.895 30.300 -0.271 0.000 0.856 134 R HN 0.739 nan 8.270 nan 0.000 0.437 135 E N 0.090 120.239 120.200 -0.085 0.000 2.396 135 E HA -0.190 4.125 4.350 -0.058 0.000 0.200 135 E C 0.536 177.108 176.600 -0.047 0.000 1.023 135 E CA 1.445 57.808 56.400 -0.061 0.000 0.857 135 E CB -0.186 29.484 29.700 -0.050 0.000 0.775 135 E HN 0.443 nan 8.360 nan 0.000 0.525 136 N N -0.089 118.583 118.700 -0.045 0.000 2.177 136 N HA 0.272 4.977 4.740 -0.058 0.000 0.218 136 N C -0.789 174.701 175.510 -0.033 0.000 1.182 136 N CA -0.271 52.758 53.050 -0.035 0.000 0.882 136 N CB 0.820 39.289 38.487 -0.030 0.000 1.052 136 N HN 0.074 nan 8.380 nan 0.000 0.519 137 I N 1.575 122.122 120.570 -0.039 0.000 2.355 137 I HA 0.155 4.290 4.170 -0.058 0.000 0.288 137 I C -0.133 175.966 176.117 -0.030 0.000 0.999 137 I CA -0.580 60.700 61.300 -0.033 0.000 1.163 137 I CB 1.305 39.286 38.000 -0.033 0.000 1.316 137 I HN -0.020 nan 8.210 nan 0.000 0.454 138 E N 6.607 126.793 120.200 -0.024 0.000 2.373 138 E HA 0.368 4.683 4.350 -0.058 0.000 0.267 138 E C -0.872 175.717 176.600 -0.018 0.000 1.032 138 E CA -0.145 56.242 56.400 -0.022 0.000 0.889 138 E CB 1.158 30.847 29.700 -0.018 0.000 0.984 138 E HN 0.428 nan 8.360 nan 0.000 0.425 139 L N 1.373 122.584 121.223 -0.021 0.000 2.333 139 L HA 0.793 5.098 4.340 -0.058 0.000 0.269 139 L C 0.456 177.309 176.870 -0.028 0.000 1.010 139 L CA -0.586 54.242 54.840 -0.019 0.000 0.818 139 L CB 1.989 44.036 42.059 -0.021 0.000 1.306 139 L HN 0.793 nan 8.230 nan 0.000 0.430 140 G N 0.393 109.173 108.800 -0.034 0.000 2.369 140 G HA2 -0.131 3.794 3.960 -0.058 0.000 0.293 140 G HA3 -0.131 3.794 3.960 -0.058 0.000 0.293 140 G C -0.287 174.592 174.900 -0.035 0.000 1.301 140 G CA -0.257 44.812 45.100 -0.051 0.000 0.913 140 G HN 0.603 nan 8.290 nan 0.000 0.540 141 N N -0.368 118.311 118.700 -0.036 0.000 2.188 141 N HA -0.108 4.597 4.740 -0.058 0.000 0.184 141 N C 2.279 177.791 175.510 0.004 0.000 1.018 141 N CA 2.081 55.130 53.050 -0.002 0.000 0.858 141 N CB -0.255 38.227 38.487 -0.009 0.000 0.989 141 N HN 0.694 nan 8.380 nan 0.000 0.426 142 G N 1.426 110.222 108.800 -0.007 0.000 2.421 142 G HA2 -0.143 3.782 3.960 -0.058 0.000 0.216 142 G HA3 -0.143 3.782 3.960 -0.058 0.000 0.216 142 G C -0.844 174.058 174.900 0.003 0.000 1.171 142 G CA 0.366 45.463 45.100 -0.004 0.000 0.775 142 G HN 0.380 nan 8.290 nan 0.000 0.543 143 P HA -0.051 nan 4.420 nan 0.000 0.217 143 P C 1.978 179.287 177.300 0.014 0.000 1.150 143 P CA 0.454 63.555 63.100 0.003 0.000 0.832 143 P CB -0.023 31.676 31.700 -0.001 0.000 0.787 144 L N 0.291 121.532 121.223 0.029 0.000 2.056 144 L HA -0.139 4.165 4.340 -0.058 0.000 0.207 144 L C 2.291 179.186 176.870 0.041 0.000 1.078 144 L CA 1.966 56.839 54.840 0.055 0.000 0.749 144 L CB -1.390 40.732 42.059 0.105 0.000 0.901 144 L HN -0.141 nan 8.230 nan 0.000 0.433 145 E N 0.061 120.279 120.200 0.030 0.000 2.058 145 E HA -0.273 4.042 4.350 -0.058 0.000 0.194 145 E C 2.010 178.619 176.600 0.015 0.000 0.997 145 E CA 2.076 58.486 56.400 0.016 0.000 0.801 145 E CB -0.221 29.488 29.700 0.014 0.000 0.746 145 E HN 0.634 nan 8.360 nan 0.000 0.450 146 E N -0.261 119.947 120.200 0.014 0.000 2.072 146 E HA -0.120 4.195 4.350 -0.058 0.000 0.191 146 E C 2.073 178.676 176.600 0.005 0.000 0.985 146 E CA 0.964 57.373 56.400 0.014 0.000 0.801 146 E CB -0.242 29.462 29.700 0.007 0.000 0.750 146 E HN 0.424 nan 8.360 nan 0.000 0.452 147 A N 1.095 123.911 122.820 -0.008 0.000 1.933 147 A HA -0.182 4.103 4.320 -0.058 0.000 0.218 147 A C 2.163 179.715 177.584 -0.052 0.000 1.175 147 A CA 1.102 53.114 52.037 -0.042 0.000 0.628 147 A CB -0.612 18.370 19.000 -0.030 0.000 0.814 147 A HN 0.158 nan 8.150 nan 0.000 0.444 148 I N -0.405 120.155 120.570 -0.016 0.000 2.286 148 I HA -0.223 3.912 4.170 -0.058 0.000 0.248 148 I C 2.643 178.763 176.117 0.005 0.000 1.115 148 I CA 1.419 62.712 61.300 -0.012 0.000 1.392 148 I CB -0.277 37.722 38.000 -0.003 0.000 1.065 148 I HN 0.225 nan 8.210 nan 0.000 0.418 149 S N 0.614 116.328 115.700 0.023 0.000 2.368 149 S HA -0.115 4.320 4.470 -0.058 0.000 0.224 149 S C 2.282 176.998 174.600 0.194 0.000 1.029 149 S CA 1.234 59.491 58.200 0.094 0.000 0.988 149 S CB -0.294 62.997 63.200 0.152 0.000 0.838 149 S HN 0.532 nan 8.310 nan 0.000 0.462 150 A N 1.366 124.247 122.820 0.103 0.000 1.883 150 A HA -0.077 4.208 4.320 -0.058 0.000 0.217 150 A C 2.044 179.642 177.584 0.025 0.000 1.186 150 A CA 1.374 53.455 52.037 0.074 0.000 0.624 150 A CB -0.765 18.209 19.000 -0.042 0.000 0.822 150 A HN 0.385 nan 8.150 nan 0.000 0.444 151 L N -2.054 119.100 121.223 -0.115 0.000 2.083 151 L HA -0.145 4.160 4.340 -0.058 0.000 0.209 151 L C 2.401 179.335 176.870 0.107 0.000 1.083 151 L CA 1.896 56.604 54.840 -0.219 0.000 0.752 151 L CB -1.024 40.702 42.059 -0.556 0.000 0.899 151 L HN 0.593 nan 8.230 nan 0.000 0.433 152 Y N -1.265 119.014 120.300 -0.035 0.000 2.224 152 Y HA -0.292 4.230 4.550 -0.048 0.000 0.289 152 Y C 1.770 177.583 175.900 -0.146 0.000 1.146 152 Y CA 1.604 59.638 58.100 -0.109 0.000 1.182 152 Y CB -0.177 38.088 38.460 -0.325 0.000 0.983 152 Y HN 0.177 nan 8.280 nan 0.000 0.524 153 Y N -1.609 118.815 120.300 0.208 0.000 2.461 153 Y HA -0.001 4.512 4.550 -0.060 0.000 0.277 153 Y C 1.615 177.561 175.900 0.077 0.000 1.182 153 Y CA -0.302 57.869 58.100 0.118 0.000 1.276 153 Y CB -0.861 37.686 38.460 0.146 0.000 1.087 153 Y HN 0.242 nan 8.280 nan 0.000 0.519 154 Y N 1.134 121.470 120.300 0.061 0.000 2.181 154 Y HA -0.293 4.222 4.550 -0.060 0.000 0.288 154 Y C 2.630 178.521 175.900 -0.015 0.000 1.146 154 Y CA 1.595 59.684 58.100 -0.018 0.000 1.164 154 Y CB -0.525 37.857 38.460 -0.130 0.000 0.982 154 Y HN 0.181 nan 8.280 nan 0.000 0.515 155 S N -1.480 114.200 115.700 -0.032 0.000 2.419 155 S HA -0.186 4.249 4.470 -0.058 0.000 0.233 155 S C 1.839 176.383 174.600 -0.093 0.000 1.016 155 S CA 1.563 59.733 58.200 -0.049 0.000 0.974 155 S CB -1.366 61.891 63.200 0.095 0.000 0.786 155 S HN 0.628 nan 8.310 nan 0.000 0.492 156 T N -3.042 111.490 114.554 -0.037 0.000 3.100 156 T HA 0.477 4.792 4.350 -0.058 0.000 0.253 156 T C 1.633 176.308 174.700 -0.042 0.000 1.118 156 T CA 0.715 62.811 62.100 -0.007 0.000 1.058 156 T CB -0.282 68.635 68.868 0.082 0.000 0.953 156 T HN 1.247 nan 8.240 nan 0.000 0.515 157 G N 0.222 108.961 108.800 -0.103 0.000 2.175 157 G HA2 -0.177 3.747 3.960 -0.058 0.000 0.244 157 G HA3 -0.177 3.747 3.960 -0.058 0.000 0.244 157 G C 1.032 175.906 174.900 -0.044 0.000 0.982 157 G CA -0.015 45.020 45.100 -0.108 0.000 0.641 157 G HN 0.891 nan 8.290 nan 0.000 0.527 158 G N -0.608 108.193 108.800 0.002 0.000 2.484 158 G HA2 0.313 4.238 3.960 -0.058 0.000 0.218 158 G HA3 0.313 4.238 3.960 -0.058 0.000 0.218 158 G C 0.652 175.573 174.900 0.034 0.000 1.130 158 G CA 1.606 46.703 45.100 -0.006 0.000 0.784 158 G HN 0.753 nan 8.290 nan 0.000 0.543 159 T N 1.981 116.597 114.554 0.103 0.000 2.758 159 T HA 0.433 4.748 4.350 -0.058 0.000 0.285 159 T C -0.373 174.425 174.700 0.164 0.000 0.981 159 T CA -0.587 61.599 62.100 0.144 0.000 0.965 159 T CB 1.909 70.913 68.868 0.227 0.000 0.927 159 T HN -0.005 nan 8.240 nan 0.000 0.448 160 Q N 2.160 122.012 119.800 0.086 0.000 2.368 160 Q HA 0.281 4.586 4.340 -0.058 0.000 0.237 160 Q C 1.505 177.554 176.000 0.081 0.000 0.987 160 Q CA -0.470 55.379 55.803 0.077 0.000 0.896 160 Q CB 1.012 29.765 28.738 0.025 0.000 1.241 160 Q HN 0.619 nan 8.270 nan 0.000 0.485 161 L N 2.168 123.441 121.223 0.083 0.000 2.013 161 L HA -0.195 4.110 4.340 -0.058 0.000 0.212 161 L C -0.765 176.057 176.870 -0.080 0.000 1.073 161 L CA 1.652 56.497 54.840 0.008 0.000 0.753 161 L CB -1.032 41.023 42.059 -0.007 0.000 0.890 161 L HN 0.504 nan 8.230 nan 0.000 0.432 162 P HA -0.129 nan 4.420 nan 0.000 0.215 162 P C 1.495 178.751 177.300 -0.073 0.000 1.153 162 P CA 1.557 64.616 63.100 -0.068 0.000 0.853 162 P CB -0.013 31.659 31.700 -0.046 0.000 0.788 163 T N -0.336 114.179 114.554 -0.064 0.000 2.867 163 T HA -0.068 4.247 4.350 -0.058 0.000 0.268 163 T C 1.668 176.279 174.700 -0.149 0.000 1.057 163 T CA 0.655 62.709 62.100 -0.076 0.000 1.136 163 T CB -0.727 68.116 68.868 -0.042 0.000 0.874 163 T HN 0.048 nan 8.240 nan 0.000 0.466 164 L N 0.786 121.884 121.223 -0.209 0.000 2.027 164 L HA -0.057 4.248 4.340 -0.058 0.000 0.206 164 L C 2.811 179.411 176.870 -0.450 0.000 1.074 164 L CA 1.611 56.181 54.840 -0.450 0.000 0.745 164 L CB -0.737 40.967 42.059 -0.591 0.000 0.898 164 L HN 0.279 nan 8.230 nan 0.000 0.433 165 A N -0.020 122.692 122.820 -0.180 0.000 1.902 165 A HA -0.280 4.005 4.320 -0.058 0.000 0.217 165 A C 2.390 179.998 177.584 0.039 0.000 1.181 165 A CA 1.828 53.886 52.037 0.035 0.000 0.623 165 A CB -0.662 18.323 19.000 -0.024 0.000 0.818 165 A HN 0.470 nan 8.150 nan 0.000 0.443 166 R N -0.204 120.272 120.500 -0.040 0.000 2.081 166 R HA -0.111 4.194 4.340 -0.058 0.000 0.235 166 R C 2.274 178.560 176.300 -0.023 0.000 1.131 166 R CA 1.803 57.890 56.100 -0.021 0.000 0.960 166 R CB -0.289 29.987 30.300 -0.041 0.000 0.856 166 R HN 0.504 nan 8.270 nan 0.000 0.436 167 S N 0.234 115.866 115.700 -0.112 0.000 2.382 167 S HA -0.095 4.340 4.470 -0.058 0.000 0.228 167 S C 1.529 176.093 174.600 -0.060 0.000 1.027 167 S CA 1.102 59.216 58.200 -0.144 0.000 0.991 167 S CB -0.267 62.759 63.200 -0.290 0.000 0.823 167 S HN 0.234 nan 8.310 nan 0.000 0.469 168 F N 1.666 121.615 119.950 -0.001 0.000 2.146 168 F HA 0.047 4.539 4.527 -0.059 0.000 0.298 168 F C 2.058 177.911 175.800 0.088 0.000 1.096 168 F CA 0.055 58.094 58.000 0.065 0.000 1.275 168 F CB -0.861 38.248 39.000 0.183 0.000 1.008 168 F HN 0.139 nan 8.300 nan 0.000 0.480 169 I N -0.348 120.392 120.570 0.283 0.000 2.264 169 I HA -0.331 3.804 4.170 -0.058 0.000 0.248 169 I C 2.302 178.516 176.117 0.161 0.000 1.111 169 I CA 1.363 62.800 61.300 0.227 0.000 1.382 169 I CB -0.428 37.654 38.000 0.137 0.000 1.060 169 I HN 0.104 nan 8.210 nan 0.000 0.418 170 I N -0.299 120.338 120.570 0.111 0.000 2.193 170 I HA -0.290 3.845 4.170 -0.058 0.000 0.240 170 I C 2.674 178.859 176.117 0.113 0.000 1.084 170 I CA 1.096 62.444 61.300 0.081 0.000 1.365 170 I CB -0.401 37.625 38.000 0.043 0.000 1.064 170 I HN 0.320 nan 8.210 nan 0.000 0.410 171 C N 0.946 120.328 119.300 0.137 0.000 2.413 171 C HA -0.161 4.264 4.460 -0.058 0.000 0.276 171 C C 2.749 177.840 174.990 0.167 0.000 1.236 171 C CA 0.653 59.768 59.018 0.162 0.000 1.735 171 C CB -0.873 26.976 27.740 0.180 0.000 2.031 171 C HN 0.424 nan 8.230 nan 0.000 0.474 172 I N 0.467 121.140 120.570 0.171 0.000 2.163 172 I HA -0.304 3.831 4.170 -0.058 0.000 0.243 172 I C 2.719 178.914 176.117 0.131 0.000 1.085 172 I CA 1.716 63.088 61.300 0.121 0.000 1.347 172 I CB -0.594 37.462 38.000 0.094 0.000 1.044 172 I HN 0.495 nan 8.210 nan 0.000 0.408 173 Q N -0.051 119.846 119.800 0.162 0.000 2.123 173 Q HA -0.114 4.191 4.340 -0.058 0.000 0.199 173 Q C 2.227 178.296 176.000 0.115 0.000 0.966 173 Q CA 1.296 57.178 55.803 0.132 0.000 0.845 173 Q CB -0.059 28.729 28.738 0.084 0.000 0.907 173 Q HN 0.534 nan 8.270 nan 0.000 0.439 174 M N -0.526 119.151 119.600 0.127 0.000 2.562 174 M HA 0.008 4.453 4.480 -0.058 0.000 0.257 174 M C 1.353 177.788 176.300 0.225 0.000 1.099 174 M CA 0.942 56.343 55.300 0.168 0.000 1.099 174 M CB 0.304 32.991 32.600 0.145 0.000 1.427 174 M HN 0.211 nan 8.290 nan 0.000 0.489 175 I N -2.173 118.491 120.570 0.157 0.000 3.534 175 I HA -0.011 4.124 4.170 -0.058 0.000 0.251 175 I C 2.141 178.250 176.117 -0.012 0.000 1.136 175 I CA 0.242 61.603 61.300 0.101 0.000 1.475 175 I CB -0.145 37.966 38.000 0.185 0.000 1.526 175 I HN -0.034 nan 8.210 nan 0.000 0.454 176 S N 0.814 116.513 115.700 -0.001 0.000 2.345 176 S HA -0.118 4.316 4.470 -0.058 0.000 0.220 176 S C 1.813 176.347 174.600 -0.110 0.000 1.031 176 S CA 1.255 59.409 58.200 -0.077 0.000 0.996 176 S CB -0.209 62.937 63.200 -0.091 0.000 0.882 176 S HN 0.331 nan 8.310 nan 0.000 0.445 177 E N 1.623 121.812 120.200 -0.018 0.000 2.110 177 E HA -0.037 4.278 4.350 -0.058 0.000 0.193 177 E C 2.282 178.943 176.600 0.102 0.000 0.988 177 E CA 0.997 57.430 56.400 0.054 0.000 0.804 177 E CB -0.455 29.324 29.700 0.132 0.000 0.745 177 E HN 0.489 nan 8.360 nan 0.000 0.458 178 A N 1.558 124.417 122.820 0.066 0.000 1.930 178 A HA -0.039 4.246 4.320 -0.058 0.000 0.217 178 A C 2.426 179.990 177.584 -0.033 0.000 1.175 178 A CA 1.833 53.910 52.037 0.067 0.000 0.627 178 A CB -0.470 18.591 19.000 0.102 0.000 0.815 178 A HN 0.263 nan 8.150 nan 0.000 0.443 179 A N -0.182 122.565 122.820 -0.122 0.000 1.930 179 A HA -0.125 4.160 4.320 -0.058 0.000 0.217 179 A C 2.231 179.714 177.584 -0.169 0.000 1.175 179 A CA 1.473 53.406 52.037 -0.174 0.000 0.627 179 A CB -0.389 18.489 19.000 -0.203 0.000 0.815 179 A HN 0.549 nan 8.150 nan 0.000 0.443 180 R N -2.048 118.300 120.500 -0.254 0.000 2.090 180 R HA 0.056 4.361 4.340 -0.058 0.000 0.228 180 R C -0.606 175.376 176.300 -0.531 0.000 1.110 180 R CA 0.702 56.506 56.100 -0.493 0.000 0.973 180 R CB -0.083 29.601 30.300 -1.027 0.000 0.869 180 R HN 0.467 nan 8.270 nan 0.000 0.440 181 F N 0.092 120.024 119.950 -0.030 0.000 2.477 181 F HA 0.229 4.720 4.527 -0.060 0.000 0.335 181 F C 0.818 176.661 175.800 0.072 0.000 1.130 181 F CA -0.891 57.147 58.000 0.063 0.000 0.948 181 F CB 2.004 41.061 39.000 0.095 0.000 1.154 181 F HN -0.287 nan 8.300 nan 0.000 0.439 182 Q N 1.422 121.363 119.800 0.235 0.000 2.170 182 Q HA -0.220 4.085 4.340 -0.058 0.000 0.203 182 Q C 1.723 177.835 176.000 0.187 0.000 0.976 182 Q CA 1.608 57.506 55.803 0.158 0.000 0.858 182 Q CB -0.276 28.538 28.738 0.126 0.000 0.907 182 Q HN 0.800 nan 8.270 nan 0.000 0.433 183 Y N 0.403 120.792 120.300 0.148 0.000 2.181 183 Y HA -0.216 4.301 4.550 -0.056 0.000 0.288 183 Y C 1.661 177.599 175.900 0.063 0.000 1.146 183 Y CA 1.527 59.677 58.100 0.083 0.000 1.164 183 Y CB 0.035 38.524 38.460 0.048 0.000 0.982 183 Y HN 0.062 nan 8.280 nan 0.000 0.515 184 I N -0.052 120.655 120.570 0.229 0.000 2.353 184 I HA -0.231 3.904 4.170 -0.058 0.000 0.248 184 I C 2.475 178.636 176.117 0.074 0.000 1.119 184 I CA 1.552 62.922 61.300 0.117 0.000 1.417 184 I CB -0.483 37.621 38.000 0.173 0.000 1.078 184 I HN 0.311 nan 8.210 nan 0.000 0.421 185 E N 1.468 121.739 120.200 0.118 0.000 2.085 185 E HA -0.225 4.090 4.350 -0.058 0.000 0.194 185 E C 2.251 178.921 176.600 0.116 0.000 0.994 185 E CA 1.554 58.047 56.400 0.154 0.000 0.801 185 E CB -0.215 29.532 29.700 0.079 0.000 0.743 185 E HN 0.505 nan 8.360 nan 0.000 0.453 186 G N 0.847 109.648 108.800 0.002 0.000 2.418 186 G HA2 -0.272 3.653 3.960 -0.058 0.000 0.217 186 G HA3 -0.272 3.653 3.960 -0.058 0.000 0.217 186 G C 1.392 176.221 174.900 -0.117 0.000 1.158 186 G CA 0.751 45.809 45.100 -0.069 0.000 0.771 186 G HN 0.294 nan 8.290 nan 0.000 0.545 187 E N -0.227 119.863 120.200 -0.184 0.000 2.150 187 E HA -0.066 4.249 4.350 -0.058 0.000 0.193 187 E C 2.588 179.133 176.600 -0.093 0.000 0.985 187 E CA 0.674 56.979 56.400 -0.159 0.000 0.814 187 E CB -0.127 29.468 29.700 -0.174 0.000 0.752 187 E HN 0.326 nan 8.360 nan 0.000 0.466 188 M N 0.108 119.663 119.600 -0.074 0.000 2.200 188 M HA -0.050 4.395 4.480 -0.058 0.000 0.265 188 M C 2.057 178.214 176.300 -0.237 0.000 1.066 188 M CA 1.181 56.380 55.300 -0.168 0.000 1.127 188 M CB -0.778 31.698 32.600 -0.207 0.000 1.379 188 M HN 0.012 nan 8.290 nan 0.000 0.420 189 R N -0.470 119.970 120.500 -0.101 0.000 2.081 189 R HA -0.093 4.212 4.340 -0.058 0.000 0.235 189 R C 2.259 178.502 176.300 -0.096 0.000 1.131 189 R CA 1.842 57.906 56.100 -0.059 0.000 0.960 189 R CB -0.701 29.630 30.300 0.051 0.000 0.856 189 R HN 0.336 nan 8.270 nan 0.000 0.436 190 T N 0.633 115.151 114.554 -0.061 0.000 2.684 190 T HA -0.156 4.159 4.350 -0.058 0.000 0.267 190 T C 1.775 176.480 174.700 0.009 0.000 1.036 190 T CA 1.406 63.503 62.100 -0.005 0.000 1.148 190 T CB -0.146 68.754 68.868 0.053 0.000 0.863 190 T HN 0.288 nan 8.240 nan 0.000 0.436 191 R N 0.263 120.747 120.500 -0.026 0.000 2.091 191 R HA 0.010 4.315 4.340 -0.058 0.000 0.238 191 R C 2.444 178.710 176.300 -0.057 0.000 1.136 191 R CA 1.276 57.364 56.100 -0.020 0.000 0.959 191 R CB -0.467 29.797 30.300 -0.059 0.000 0.856 191 R HN 0.412 nan 8.270 nan 0.000 0.437 192 I N 0.074 120.569 120.570 -0.125 0.000 2.202 192 I HA -0.257 3.878 4.170 -0.058 0.000 0.242 192 I C 2.753 178.781 176.117 -0.148 0.000 1.091 192 I CA 1.048 62.273 61.300 -0.125 0.000 1.368 192 I CB -0.299 37.613 38.000 -0.147 0.000 1.058 192 I HN 0.157 nan 8.210 nan 0.000 0.410 193 R N 0.748 121.099 120.500 -0.249 0.000 2.103 193 R HA -0.222 4.083 4.340 -0.058 0.000 0.242 193 R C 1.586 177.555 176.300 -0.552 0.000 1.142 193 R CA 2.025 57.848 56.100 -0.461 0.000 0.960 193 R CB -0.173 29.692 30.300 -0.724 0.000 0.858 193 R HN 0.324 nan 8.270 nan 0.000 0.439 194 Y N -0.193 120.090 120.300 -0.027 0.000 2.485 194 Y HA 0.218 4.737 4.550 -0.053 0.000 0.260 194 Y C 0.190 176.072 175.900 -0.029 0.000 1.173 194 Y CA -0.325 57.760 58.100 -0.026 0.000 1.252 194 Y CB -0.212 38.232 38.460 -0.026 0.000 1.123 194 Y HN 0.174 nan 8.280 nan 0.000 0.524 195 N N 1.488 120.206 118.700 0.031 0.000 2.699 195 N HA -0.260 4.445 4.740 -0.058 0.000 0.256 195 N C -0.956 174.573 175.510 0.032 0.000 0.993 195 N CA 0.271 53.328 53.050 0.012 0.000 0.759 195 N CB -0.538 37.947 38.487 -0.002 0.000 0.906 195 N HN 0.157 nan 8.380 nan 0.000 0.541 196 R N 0.621 121.149 120.500 0.046 0.000 2.480 196 R HA 0.451 4.756 4.340 -0.058 0.000 0.306 196 R C -0.271 176.035 176.300 0.010 0.000 0.958 196 R CA -0.753 55.367 56.100 0.033 0.000 0.861 196 R CB 0.982 31.315 30.300 0.054 0.000 1.171 196 R HN 0.438 nan 8.270 nan 0.000 0.445 197 R N 0.855 121.354 120.500 -0.002 0.000 2.486 197 R HA 0.807 5.112 4.340 -0.058 0.000 0.286 197 R C -0.973 175.320 176.300 -0.013 0.000 0.999 197 R CA -0.554 55.539 56.100 -0.011 0.000 0.993 197 R CB 1.497 31.789 30.300 -0.013 0.000 1.084 197 R HN 0.678 nan 8.270 nan 0.000 0.487 198 S N 0.728 116.418 115.700 -0.017 0.000 2.558 198 S HA 0.560 4.995 4.470 -0.058 0.000 0.277 198 S C -0.738 173.848 174.600 -0.024 0.000 1.143 198 S CA -0.814 57.374 58.200 -0.019 0.000 0.865 198 S CB 1.135 64.324 63.200 -0.017 0.000 1.102 198 S HN 0.968 nan 8.310 nan 0.000 0.454 199 A N 2.470 125.275 122.820 -0.025 0.000 2.406 199 A HA 0.697 4.982 4.320 -0.058 0.000 0.243 199 A C -2.204 175.361 177.584 -0.033 0.000 1.082 199 A CA -1.223 50.795 52.037 -0.032 0.000 0.786 199 A CB -0.716 18.264 19.000 -0.033 0.000 1.029 199 A HN 0.729 nan 8.150 nan 0.000 0.495 200 P HA 0.189 nan 4.420 nan 0.000 0.276 200 P C -0.979 176.301 177.300 -0.033 0.000 1.235 200 P CA -0.155 62.922 63.100 -0.038 0.000 0.772 200 P CB 0.666 32.333 31.700 -0.055 0.000 0.871 201 D N 3.696 124.087 120.400 -0.015 0.000 2.398 201 D HA 0.151 4.755 4.640 -0.058 0.000 0.247 201 D C -1.841 174.448 176.300 -0.019 0.000 1.227 201 D CA -1.904 52.089 54.000 -0.011 0.000 0.980 201 D CB -0.768 40.036 40.800 0.006 0.000 1.106 201 D HN 0.092 nan 8.370 nan 0.000 0.493 202 P HA -0.197 nan 4.420 nan 0.000 0.217 202 P C 1.344 178.612 177.300 -0.053 0.000 1.148 202 P CA 2.020 65.099 63.100 -0.035 0.000 0.828 202 P CB -0.079 31.605 31.700 -0.025 0.000 0.783 203 S N -1.496 114.176 115.700 -0.047 0.000 2.368 203 S HA -0.125 4.310 4.470 -0.058 0.000 0.225 203 S C 1.980 176.503 174.600 -0.127 0.000 1.030 203 S CA 1.457 59.586 58.200 -0.118 0.000 0.999 203 S CB -1.667 61.471 63.200 -0.102 0.000 0.844 203 S HN -0.039 nan 8.310 nan 0.000 0.459 204 V N 2.478 122.386 119.914 -0.009 0.000 2.270 204 V HA -0.121 3.964 4.120 -0.058 0.000 0.245 204 V C 2.632 178.658 176.094 -0.114 0.000 1.043 204 V CA 1.567 63.849 62.300 -0.029 0.000 1.014 204 V CB -0.753 31.076 31.823 0.012 0.000 0.645 204 V HN 0.432 nan 8.190 nan 0.000 0.447 205 I N 0.475 120.989 120.570 -0.093 0.000 2.151 205 I HA -0.253 3.882 4.170 -0.058 0.000 0.243 205 I C 2.542 178.606 176.117 -0.088 0.000 1.080 205 I CA 2.214 63.453 61.300 -0.101 0.000 1.339 205 I CB -1.751 36.198 38.000 -0.086 0.000 1.039 205 I HN 0.350 nan 8.210 nan 0.000 0.409 206 T N 1.464 115.965 114.554 -0.089 0.000 2.867 206 T HA -0.079 4.236 4.350 -0.058 0.000 0.268 206 T C 2.150 176.792 174.700 -0.098 0.000 1.057 206 T CA 0.886 62.945 62.100 -0.069 0.000 1.136 206 T CB -0.232 68.600 68.868 -0.061 0.000 0.874 206 T HN 0.221 nan 8.240 nan 0.000 0.466 207 L N 0.658 121.742 121.223 -0.232 0.000 2.027 207 L HA -0.097 4.208 4.340 -0.058 0.000 0.206 207 L C 2.744 179.416 176.870 -0.331 0.000 1.074 207 L CA 1.458 56.030 54.840 -0.446 0.000 0.745 207 L CB -0.500 41.020 42.059 -0.898 0.000 0.898 207 L HN 0.332 nan 8.230 nan 0.000 0.433 208 E N 0.017 120.086 120.200 -0.217 0.000 2.085 208 E HA -0.222 4.093 4.350 -0.058 0.000 0.194 208 E C 1.774 178.506 176.600 0.221 0.000 0.994 208 E CA 1.297 57.739 56.400 0.070 0.000 0.801 208 E CB -0.186 29.559 29.700 0.076 0.000 0.743 208 E HN 0.483 nan 8.360 nan 0.000 0.453 209 N N 0.144 118.926 118.700 0.136 0.000 2.396 209 N HA -0.030 4.675 4.740 -0.058 0.000 0.180 209 N C 1.206 176.826 175.510 0.183 0.000 1.028 209 N CA 0.691 53.840 53.050 0.164 0.000 0.893 209 N CB 0.197 38.740 38.487 0.093 0.000 0.967 209 N HN -0.029 nan 8.380 nan 0.000 0.440 210 S N -0.677 115.138 115.700 0.192 0.000 2.540 210 S HA 0.036 4.470 4.470 -0.058 0.000 0.218 210 S C 1.182 175.975 174.600 0.322 0.000 0.977 210 S CA -0.672 57.648 58.200 0.200 0.000 0.918 210 S CB 0.163 63.444 63.200 0.135 0.000 0.806 210 S HN 0.430 nan 8.310 nan 0.000 0.496 211 W N 3.320 124.784 121.300 0.273 0.000 2.304 211 W HA -0.183 4.444 4.660 -0.055 0.000 0.315 211 W C 2.158 178.752 176.519 0.124 0.000 1.233 211 W CA 1.711 59.238 57.345 0.302 0.000 1.261 211 W CB -0.982 28.674 29.460 0.327 0.000 1.150 211 W HN 0.302 nan 8.180 nan 0.000 0.494 212 G N -0.040 108.827 108.800 0.112 0.000 2.421 212 G HA2 -0.251 3.673 3.960 -0.058 0.000 0.216 212 G HA3 -0.251 3.673 3.960 -0.058 0.000 0.216 212 G C 1.733 176.542 174.900 -0.152 0.000 1.171 212 G CA 0.989 46.008 45.100 -0.135 0.000 0.775 212 G HN 0.201 nan 8.290 nan 0.000 0.543 213 R N -0.260 120.206 120.500 -0.056 0.000 2.092 213 R HA 0.120 4.425 4.340 -0.058 0.000 0.231 213 R C 2.676 178.885 176.300 -0.151 0.000 1.119 213 R CA 0.587 56.630 56.100 -0.094 0.000 0.970 213 R CB -0.506 29.768 30.300 -0.044 0.000 0.864 213 R HN 0.367 nan 8.270 nan 0.000 0.440 214 L N 0.123 121.304 121.223 -0.071 0.000 2.093 214 L HA -0.146 4.159 4.340 -0.058 0.000 0.208 214 L C 2.439 179.214 176.870 -0.158 0.000 1.085 214 L CA 1.104 55.912 54.840 -0.053 0.000 0.755 214 L CB -0.344 41.804 42.059 0.148 0.000 0.904 214 L HN 0.095 nan 8.230 nan 0.000 0.435 215 S N -0.766 114.781 115.700 -0.254 0.000 2.356 215 S HA -0.174 4.261 4.470 -0.058 0.000 0.223 215 S C 2.010 176.443 174.600 -0.277 0.000 1.032 215 S CA 1.890 59.891 58.200 -0.332 0.000 1.005 215 S CB -0.288 62.563 63.200 -0.582 0.000 0.867 215 S HN 0.460 nan 8.310 nan 0.000 0.449 216 T N 2.380 116.769 114.554 -0.274 0.000 2.737 216 T HA 0.004 4.319 4.350 -0.058 0.000 0.265 216 T C 2.179 176.705 174.700 -0.289 0.000 1.038 216 T CA 1.171 63.121 62.100 -0.249 0.000 1.144 216 T CB -0.566 68.178 68.868 -0.207 0.000 0.866 216 T HN 0.442 nan 8.240 nan 0.000 0.434 217 A N 1.263 123.832 122.820 -0.419 0.000 1.908 217 A HA -0.064 4.221 4.320 -0.058 0.000 0.218 217 A C 2.312 179.533 177.584 -0.605 0.000 1.181 217 A CA 1.346 52.949 52.037 -0.723 0.000 0.627 217 A CB -0.878 17.293 19.000 -1.381 0.000 0.818 217 A HN 0.516 nan 8.150 nan 0.000 0.445 218 I N -0.755 119.603 120.570 -0.353 0.000 2.142 218 I HA -0.323 3.812 4.170 -0.058 0.000 0.240 218 I C 2.810 178.932 176.117 0.008 0.000 1.078 218 I CA 1.729 63.031 61.300 0.004 0.000 1.343 218 I CB -0.488 37.558 38.000 0.075 0.000 1.046 218 I HN 0.436 nan 8.210 nan 0.000 0.405 219 Q N 0.308 120.064 119.800 -0.073 0.000 2.170 219 Q HA -0.179 4.126 4.340 -0.058 0.000 0.203 219 Q C 1.453 177.412 176.000 -0.068 0.000 0.976 219 Q CA 1.138 56.895 55.803 -0.076 0.000 0.858 219 Q CB 0.031 28.660 28.738 -0.182 0.000 0.907 219 Q HN 0.555 nan 8.270 nan 0.000 0.433 220 E N 0.570 120.712 120.200 -0.097 0.000 2.474 220 E HA 0.039 4.354 4.350 -0.058 0.000 0.195 220 E C 0.294 176.878 176.600 -0.027 0.000 1.039 220 E CA -0.032 56.324 56.400 -0.073 0.000 0.881 220 E CB 0.529 30.166 29.700 -0.104 0.000 0.970 220 E HN 0.190 nan 8.360 nan 0.000 0.486 221 S N 0.939 116.644 115.700 0.009 0.000 2.580 221 S HA 0.061 4.496 4.470 -0.058 0.000 0.266 221 S C 0.142 174.791 174.600 0.082 0.000 1.354 221 S CA -0.439 57.810 58.200 0.081 0.000 1.008 221 S CB 0.496 63.791 63.200 0.159 0.000 0.898 221 S HN 0.025 nan 8.310 nan 0.000 0.555 222 N N 1.782 120.530 118.700 0.081 0.000 2.558 222 N HA 0.286 4.991 4.740 -0.058 0.000 0.233 222 N C -0.660 174.893 175.510 0.072 0.000 1.038 222 N CA -0.375 52.715 53.050 0.066 0.000 0.934 222 N CB 0.387 38.904 38.487 0.049 0.000 1.175 222 N HN 0.701 nan 8.380 nan 0.000 0.512 223 Q N 1.091 120.958 119.800 0.110 0.000 2.480 223 Q HA -0.281 4.024 4.340 -0.058 0.000 0.265 223 Q C 0.942 176.993 176.000 0.085 0.000 1.072 223 Q CA 0.723 56.613 55.803 0.145 0.000 1.018 223 Q CB -1.625 27.163 28.738 0.083 0.000 1.433 223 Q HN 1.009 nan 8.270 nan 0.000 0.513 224 G N -1.903 106.866 108.800 -0.052 0.000 2.254 224 G HA2 -0.211 3.714 3.960 -0.058 0.000 0.225 224 G HA3 -0.211 3.714 3.960 -0.058 0.000 0.225 224 G C 0.198 175.040 174.900 -0.097 0.000 1.003 224 G CA -0.129 44.781 45.100 -0.316 0.000 0.622 224 G HN 1.096 nan 8.290 nan 0.000 0.507 225 A N 1.292 124.111 122.820 -0.001 0.000 2.354 225 A HA 0.661 4.946 4.320 -0.058 0.000 0.281 225 A C 0.151 177.864 177.584 0.214 0.000 1.174 225 A CA -0.334 51.725 52.037 0.036 0.000 0.828 225 A CB 0.028 19.042 19.000 0.025 0.000 1.099 225 A HN 0.497 nan 8.150 nan 0.000 0.516 226 F N 1.528 121.475 119.950 -0.006 0.000 2.459 226 F HA 0.321 4.813 4.527 -0.059 0.000 0.346 226 F C 1.529 177.334 175.800 0.008 0.000 1.128 226 F CA -0.316 57.679 58.000 -0.008 0.000 1.268 226 F CB 0.586 39.578 39.000 -0.013 0.000 1.161 226 F HN 0.704 nan 8.300 nan 0.000 0.583 227 A N 2.124 125.045 122.820 0.168 0.000 1.897 227 A HA 0.024 4.309 4.320 -0.058 0.000 0.215 227 A C 0.768 178.412 177.584 0.100 0.000 1.181 227 A CA 1.285 53.377 52.037 0.093 0.000 0.620 227 A CB -0.484 18.535 19.000 0.033 0.000 0.821 227 A HN 0.605 nan 8.150 nan 0.000 0.443 228 S N -0.067 115.693 115.700 0.099 0.000 2.557 228 S HA 0.634 5.069 4.470 -0.058 0.000 0.291 228 S C -3.016 171.657 174.600 0.122 0.000 1.116 228 S CA -1.605 56.644 58.200 0.080 0.000 0.992 228 S CB 2.150 65.363 63.200 0.021 0.000 1.028 228 S HN 0.187 nan 8.310 nan 0.000 0.484 229 P HA 0.386 nan 4.420 nan 0.000 0.272 229 P C -0.863 176.428 177.300 -0.016 0.000 1.230 229 P CA -0.448 62.629 63.100 -0.038 0.000 0.788 229 P CB 0.572 32.044 31.700 -0.380 0.000 0.949 230 I N 1.022 121.597 120.570 0.009 0.000 2.433 230 I HA 0.261 4.396 4.170 -0.058 0.000 0.292 230 I C 0.515 176.614 176.117 -0.031 0.000 1.001 230 I CA -0.815 60.499 61.300 0.023 0.000 1.119 230 I CB 1.977 40.046 38.000 0.116 0.000 1.289 230 I HN 0.353 nan 8.210 nan 0.000 0.438 231 Q N 6.541 126.327 119.800 -0.023 0.000 2.278 231 Q HA 0.618 4.923 4.340 -0.058 0.000 0.257 231 Q C -1.507 174.512 176.000 0.032 0.000 0.928 231 Q CA -0.383 55.410 55.803 -0.017 0.000 0.932 231 Q CB 1.335 30.059 28.738 -0.023 0.000 1.221 231 Q HN 0.611 nan 8.270 nan 0.000 0.434 232 L N 1.928 123.198 121.223 0.077 0.000 2.293 232 L HA 0.580 4.885 4.340 -0.058 0.000 0.264 232 L C -0.412 176.496 176.870 0.063 0.000 1.029 232 L CA -1.136 53.744 54.840 0.065 0.000 0.897 232 L CB 2.068 44.175 42.059 0.080 0.000 1.497 232 L HN 0.628 nan 8.230 nan 0.000 0.495 233 Q N 0.029 119.828 119.800 -0.001 0.000 2.372 233 Q HA 0.461 4.766 4.340 -0.058 0.000 0.273 233 Q C -1.241 174.719 176.000 -0.067 0.000 1.078 233 Q CA -0.769 55.031 55.803 -0.005 0.000 0.806 233 Q CB 3.155 31.883 28.738 -0.018 0.000 1.332 233 Q HN 0.425 nan 8.270 nan 0.000 0.435 234 R N 0.634 121.111 120.500 -0.039 0.000 2.541 234 R HA 0.327 4.632 4.340 -0.058 0.000 0.263 234 R C 1.152 177.430 176.300 -0.038 0.000 1.112 234 R CA -0.391 55.661 56.100 -0.080 0.000 1.170 234 R CB 0.647 30.925 30.300 -0.037 0.000 1.167 234 R HN 0.557 nan 8.270 nan 0.000 0.582 235 R N 1.082 121.574 120.500 -0.014 0.000 2.117 235 R HA -0.161 4.144 4.340 -0.058 0.000 0.243 235 R C 1.490 177.793 176.300 0.004 0.000 1.143 235 R CA 1.798 57.906 56.100 0.013 0.000 0.968 235 R CB -0.352 29.970 30.300 0.036 0.000 0.863 235 R HN 0.622 nan 8.270 nan 0.000 0.444 236 N N 0.027 118.729 118.700 0.004 0.000 2.521 236 N HA -0.034 4.671 4.740 -0.058 0.000 0.188 236 N C 1.041 176.554 175.510 0.004 0.000 1.146 236 N CA 1.165 54.218 53.050 0.005 0.000 0.893 236 N CB 0.564 39.056 38.487 0.009 0.000 0.975 236 N HN 0.355 nan 8.380 nan 0.000 0.451 237 G N 0.009 108.810 108.800 0.002 0.000 2.175 237 G HA2 -0.315 3.610 3.960 -0.058 0.000 0.244 237 G HA3 -0.315 3.610 3.960 -0.058 0.000 0.244 237 G C 0.088 174.995 174.900 0.013 0.000 0.982 237 G CA 0.422 45.523 45.100 0.002 0.000 0.641 237 G HN 0.829 nan 8.290 nan 0.000 0.527 238 S N 0.589 116.303 115.700 0.023 0.000 2.585 238 S HA 0.628 5.063 4.470 -0.058 0.000 0.273 238 S C 0.414 175.049 174.600 0.059 0.000 1.339 238 S CA -0.383 57.840 58.200 0.038 0.000 1.028 238 S CB 1.634 64.862 63.200 0.047 0.000 0.906 238 S HN 0.329 nan 8.310 nan 0.000 0.528 239 K N 1.013 121.449 120.400 0.061 0.000 2.295 239 K HA 0.376 4.661 4.320 -0.058 0.000 0.270 239 K C -1.000 175.686 176.600 0.144 0.000 1.011 239 K CA -0.131 56.201 56.287 0.075 0.000 0.953 239 K CB 0.179 32.700 32.500 0.035 0.000 0.956 239 K HN 0.730 nan 8.250 nan 0.000 0.477 240 F N 0.452 120.381 119.950 -0.035 0.000 2.579 240 F HA 0.206 4.699 4.527 -0.057 0.000 0.325 240 F C -0.581 175.179 175.800 -0.067 0.000 1.162 240 F CA -0.395 57.583 58.000 -0.037 0.000 0.946 240 F CB 1.515 40.486 39.000 -0.048 0.000 1.211 240 F HN 0.318 nan 8.300 nan 0.000 0.447 241 S N 4.559 119.953 115.700 -0.509 0.000 2.499 241 S HA 0.577 5.011 4.470 -0.058 0.000 0.279 241 S C -0.715 173.465 174.600 -0.700 0.000 1.219 241 S CA -0.635 57.243 58.200 -0.536 0.000 1.062 241 S CB 1.401 64.285 63.200 -0.527 0.000 0.978 241 S HN 0.404 nan 8.310 nan 0.000 0.489 242 V N 4.757 124.371 119.914 -0.499 0.000 2.347 242 V HA 0.283 4.368 4.120 -0.058 0.000 0.280 242 V C -0.676 175.104 176.094 -0.522 0.000 1.021 242 V CA -0.354 61.749 62.300 -0.328 0.000 0.847 242 V CB 0.460 32.285 31.823 0.003 0.000 0.990 242 V HN 0.985 nan 8.190 nan 0.000 0.444 243 Y N 1.171 121.255 120.300 -0.359 0.000 2.430 243 Y HA 0.393 4.908 4.550 -0.058 0.000 0.248 243 Y C 0.898 176.366 175.900 -0.721 0.000 1.108 243 Y CA -0.276 57.591 58.100 -0.388 0.000 1.264 243 Y CB 0.915 39.239 38.460 -0.227 0.000 1.172 243 Y HN 0.554 nan 8.280 nan 0.000 0.520 244 D N -1.047 118.916 120.400 -0.727 0.000 2.602 244 D HA 0.098 4.703 4.640 -0.058 0.000 0.236 244 D C 0.273 176.202 176.300 -0.620 0.000 1.209 244 D CA -0.181 53.416 54.000 -0.673 0.000 0.831 244 D CB 3.205 43.844 40.800 -0.268 0.000 1.478 244 D HN -0.086 nan 8.370 nan 0.000 0.438 245 V N 2.768 122.454 119.914 -0.380 0.000 2.626 245 V HA -0.192 3.893 4.120 -0.058 0.000 0.252 245 V C 2.202 178.258 176.094 -0.064 0.000 1.067 245 V CA 2.938 65.165 62.300 -0.122 0.000 1.081 245 V CB -0.411 31.333 31.823 -0.131 0.000 0.686 245 V HN 0.665 nan 8.190 nan 0.000 0.468 246 S N 0.472 116.120 115.700 -0.087 0.000 2.365 246 S HA -0.274 4.161 4.470 -0.058 0.000 0.225 246 S C 1.941 176.552 174.600 0.017 0.000 1.039 246 S CA 2.102 60.290 58.200 -0.020 0.000 1.033 246 S CB -0.885 62.299 63.200 -0.026 0.000 0.887 246 S HN 0.569 nan 8.310 nan 0.000 0.447 247 I N 0.997 121.575 120.570 0.015 0.000 2.916 247 I HA 0.140 4.275 4.170 -0.058 0.000 0.267 247 I C 1.652 177.829 176.117 0.100 0.000 1.263 247 I CA 0.806 62.154 61.300 0.080 0.000 1.471 247 I CB -0.149 37.934 38.000 0.138 0.000 1.089 247 I HN 0.329 nan 8.210 nan 0.000 0.468 248 L N -0.855 120.421 121.223 0.088 0.000 2.585 248 L HA 0.111 4.416 4.340 -0.058 0.000 0.226 248 L C 2.140 179.085 176.870 0.124 0.000 1.113 248 L CA 0.073 54.989 54.840 0.127 0.000 0.876 248 L CB -0.238 41.919 42.059 0.163 0.000 1.072 248 L HN 0.145 nan 8.230 nan 0.000 0.468 249 I N 1.593 122.222 120.570 0.098 0.000 2.151 249 I HA -0.214 3.921 4.170 -0.058 0.000 0.243 249 I C -0.219 175.958 176.117 0.099 0.000 1.080 249 I CA 1.579 62.936 61.300 0.094 0.000 1.339 249 I CB -1.241 36.805 38.000 0.077 0.000 1.039 249 I HN 0.274 nan 8.210 nan 0.000 0.409 250 P HA 0.042 nan 4.420 nan 0.000 0.249 250 P C 1.426 178.816 177.300 0.150 0.000 1.229 250 P CA 1.091 64.255 63.100 0.107 0.000 0.788 250 P CB 0.216 31.972 31.700 0.094 0.000 1.072 251 I N -0.858 119.815 120.570 0.172 0.000 2.947 251 I HA 0.126 4.261 4.170 -0.058 0.000 0.263 251 I C 1.184 177.507 176.117 0.343 0.000 1.130 251 I CA 0.252 61.701 61.300 0.249 0.000 1.448 251 I CB 0.204 38.310 38.000 0.178 0.000 1.222 251 I HN -0.263 nan 8.210 nan 0.000 0.453 252 I N 1.156 121.882 120.570 0.260 0.000 2.321 252 I HA 0.276 4.411 4.170 -0.058 0.000 0.291 252 I C 0.990 177.145 176.117 0.064 0.000 0.998 252 I CA -0.278 61.112 61.300 0.151 0.000 1.227 252 I CB 1.807 39.893 38.000 0.143 0.000 1.368 252 I HN 0.028 nan 8.210 nan 0.000 0.466 253 A N 7.145 129.961 122.820 -0.007 0.000 1.984 253 A HA 0.309 4.594 4.320 -0.058 0.000 0.214 253 A C 0.469 178.060 177.584 0.012 0.000 1.173 253 A CA 0.986 53.026 52.037 0.004 0.000 0.673 253 A CB 0.009 18.997 19.000 -0.020 0.000 0.830 253 A HN 0.642 nan 8.150 nan 0.000 0.453 254 L N -4.637 116.601 121.223 0.024 0.000 2.582 254 L HA 0.801 5.106 4.340 -0.058 0.000 0.257 254 L C -0.886 176.127 176.870 0.239 0.000 0.974 254 L CA -0.721 54.179 54.840 0.099 0.000 0.851 254 L CB 1.343 43.455 42.059 0.089 0.000 1.424 254 L HN 0.063 nan 8.230 nan 0.000 0.412 255 M N 1.431 121.106 119.600 0.125 0.000 2.662 255 M HA 0.685 5.130 4.480 -0.058 0.000 0.310 255 M C -0.626 175.580 176.300 -0.157 0.000 1.204 255 M CA -1.168 54.073 55.300 -0.098 0.000 0.891 255 M CB 2.571 35.059 32.600 -0.185 0.000 1.732 255 M HN 0.574 nan 8.290 nan 0.000 0.467 256 V N 1.802 121.349 119.914 -0.611 0.000 2.649 256 V HA 0.189 4.274 4.120 -0.058 0.000 0.292 256 V C -1.143 174.832 176.094 -0.197 0.000 1.055 256 V CA -0.260 61.820 62.300 -0.366 0.000 1.023 256 V CB 0.904 32.365 31.823 -0.603 0.000 0.992 256 V HN 0.684 nan 8.190 nan 0.000 0.480 257 Y N 7.488 127.696 120.300 -0.153 0.000 2.569 257 Y HA 0.294 4.808 4.550 -0.059 0.000 0.332 257 Y C 1.158 176.980 175.900 -0.131 0.000 1.120 257 Y CA 0.187 58.215 58.100 -0.119 0.000 1.416 257 Y CB 0.461 38.873 38.460 -0.079 0.000 1.210 257 Y HN 0.678 nan 8.280 nan 0.000 0.528 258 R N 4.052 124.309 120.500 -0.404 0.000 2.225 258 R HA 0.206 4.511 4.340 -0.058 0.000 0.194 258 R C -0.173 175.949 176.300 -0.298 0.000 0.949 258 R CA 0.989 56.936 56.100 -0.255 0.000 1.088 258 R CB -0.382 29.770 30.300 -0.247 0.000 1.106 258 R HN 0.701 nan 8.270 nan 0.000 0.566 259 C N -1.704 117.247 119.300 -0.582 0.000 3.288 259 C HA 0.859 5.284 4.460 -0.058 0.000 0.318 259 C C -0.148 174.536 174.990 -0.509 0.000 1.356 259 C CA -1.567 57.228 59.018 -0.371 0.000 1.359 259 C CB 1.154 28.774 27.740 -0.200 0.000 1.688 259 C HN 0.363 nan 8.230 nan 0.000 0.467 260 A N 2.310 125.039 122.820 -0.151 0.000 2.407 260 A HA 0.715 5.000 4.320 -0.058 0.000 0.248 260 A C -2.088 175.442 177.584 -0.090 0.000 1.082 260 A CA -0.695 51.318 52.037 -0.039 0.000 0.785 260 A CB -0.331 18.710 19.000 0.067 0.000 1.020 260 A HN 0.874 nan 8.150 nan 0.000 0.489 261 P HA 0.258 nan 4.420 nan 0.000 0.282 261 P C -2.411 174.868 177.300 -0.035 0.000 1.262 261 P CA -0.887 62.175 63.100 -0.062 0.000 0.773 261 P CB 0.254 31.921 31.700 -0.056 0.000 0.879 262 P HA 0.203 nan 4.420 nan 0.000 0.270 262 P C -1.882 175.407 177.300 -0.018 0.000 1.227 262 P CA -0.573 62.516 63.100 -0.019 0.000 0.788 262 P CB -0.991 30.703 31.700 -0.011 0.000 0.926 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 263 P CB 0.000 31.696 31.700 -0.007 0.000 0.726