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 1obs_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 SEAAHFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPP 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 0.000 175.940 175.900 0.066 0.000 1.272 6 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 6 Y CB 0.000 38.508 38.460 0.079 0.000 1.050 7 P HA 0.415 nan 4.420 nan 0.000 0.269 7 P C -0.883 176.520 177.300 0.173 0.000 1.215 7 P CA 0.234 63.428 63.100 0.157 0.000 0.780 7 P CB 1.012 32.788 31.700 0.126 0.000 0.898 8 I N 1.812 122.472 120.570 0.150 0.000 2.608 8 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 8 I C -0.329 175.882 176.117 0.157 0.000 1.049 8 I CA -1.052 60.346 61.300 0.163 0.000 1.063 8 I CB 1.955 40.047 38.000 0.154 0.000 1.248 8 I HN 0.078 nan 8.210 nan 0.000 0.424 9 I N 4.399 125.085 120.570 0.192 0.000 2.433 9 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 9 I C -0.292 175.967 176.117 0.237 0.000 1.001 9 I CA -0.794 60.642 61.300 0.227 0.000 1.119 9 I CB 1.227 39.410 38.000 0.305 0.000 1.289 9 I HN 0.553 nan 8.210 nan 0.000 0.438 10 N N 4.719 123.532 118.700 0.188 0.000 2.456 10 N HA 0.572 5.312 4.740 -0.000 0.000 0.296 10 N C -1.513 174.051 175.510 0.091 0.000 1.102 10 N CA -0.245 52.878 53.050 0.120 0.000 0.924 10 N CB 2.589 41.121 38.487 0.075 0.000 1.186 10 N HN 0.439 nan 8.380 nan 0.000 0.492 11 F N 0.418 120.235 119.950 -0.223 0.000 2.650 11 F HA 0.264 4.791 4.527 -0.000 0.000 0.310 11 F C -0.881 174.767 175.800 -0.252 0.000 1.112 11 F CA -0.466 57.288 58.000 -0.410 0.000 0.986 11 F CB 1.843 40.142 39.000 -1.168 0.000 1.285 11 F HN 0.201 nan 8.300 nan 0.000 0.440 12 T N 2.216 116.117 114.554 -1.089 0.000 2.876 12 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 12 T C 0.759 174.826 174.700 -1.054 0.000 1.014 12 T CA 0.230 61.877 62.100 -0.756 0.000 0.986 12 T CB 1.387 70.020 68.868 -0.391 0.000 1.021 12 T HN 0.828 nan 8.240 nan 0.000 0.458 13 T N 1.515 115.737 114.554 -0.553 0.000 3.085 13 T HA 0.266 4.616 4.350 -0.000 0.000 0.263 13 T C 1.030 175.600 174.700 -0.216 0.000 1.127 13 T CA 0.349 62.257 62.100 -0.320 0.000 1.103 13 T CB -0.214 68.601 68.868 -0.087 0.000 0.921 13 T HN 0.759 nan 8.240 nan 0.000 0.510 14 A N 1.205 123.908 122.820 -0.194 0.000 2.476 14 A HA 0.541 4.861 4.320 -0.000 0.000 0.275 14 A C 1.564 179.077 177.584 -0.119 0.000 1.133 14 A CA 0.034 52.012 52.037 -0.097 0.000 0.797 14 A CB -1.324 17.665 19.000 -0.018 0.000 1.081 14 A HN 1.403 nan 8.150 nan 0.000 0.510 15 G N 1.540 110.277 108.800 -0.106 0.000 2.221 15 G HA2 0.136 4.096 3.960 -0.000 0.000 0.265 15 G HA3 0.136 4.096 3.960 -0.000 0.000 0.265 15 G C 0.519 175.378 174.900 -0.068 0.000 1.041 15 G CA 0.456 45.506 45.100 -0.082 0.000 0.807 15 G HN 2.105 nan 8.290 nan 0.000 0.502 16 A N -0.164 122.613 122.820 -0.072 0.000 2.445 16 A HA 0.761 5.081 4.320 -0.000 0.000 0.242 16 A C 0.984 178.597 177.584 0.049 0.000 1.075 16 A CA 1.242 53.279 52.037 -0.000 0.000 0.777 16 A CB 0.400 19.445 19.000 0.075 0.000 1.013 16 A HN 1.841 nan 8.150 nan 0.000 0.493 17 T N -1.705 112.911 114.554 0.102 0.000 2.888 17 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 17 T C 1.082 175.854 174.700 0.119 0.000 1.063 17 T CA -0.015 62.127 62.100 0.069 0.000 1.010 17 T CB 0.749 69.645 68.868 0.046 0.000 1.214 17 T HN 1.486 nan 8.240 nan 0.000 0.533 18 V N -1.201 118.754 119.914 0.068 0.000 2.515 18 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 18 V C 2.388 178.574 176.094 0.153 0.000 1.058 18 V CA 1.805 64.171 62.300 0.110 0.000 1.064 18 V CB -1.278 30.565 31.823 0.033 0.000 0.675 18 V HN 0.795 nan 8.190 nan 0.000 0.461 19 Q N 2.152 122.017 119.800 0.108 0.000 2.123 19 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 19 Q C 2.399 178.486 176.000 0.145 0.000 0.966 19 Q CA 2.192 58.055 55.803 0.101 0.000 0.845 19 Q CB -0.560 28.218 28.738 0.067 0.000 0.907 19 Q HN 0.939 nan 8.270 nan 0.000 0.439 20 S N -1.121 114.695 115.700 0.193 0.000 2.406 20 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 20 S C 1.910 176.760 174.600 0.416 0.000 1.020 20 S CA 0.854 59.213 58.200 0.265 0.000 0.965 20 S CB -0.703 62.642 63.200 0.241 0.000 0.798 20 S HN 0.516 nan 8.310 nan 0.000 0.488 21 Y N 2.955 123.429 120.300 0.289 0.000 2.263 21 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 21 Y C 2.472 178.433 175.900 0.102 0.000 1.130 21 Y CA 1.713 59.921 58.100 0.180 0.000 1.179 21 Y CB -0.887 37.647 38.460 0.124 0.000 0.998 21 Y HN 0.274 nan 8.280 nan 0.000 0.532 22 T N 0.695 115.251 114.554 0.003 0.000 2.821 22 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 22 T C 1.602 176.245 174.700 -0.095 0.000 1.046 22 T CA 1.421 63.463 62.100 -0.098 0.000 1.139 22 T CB -0.259 68.617 68.868 0.013 0.000 0.871 22 T HN 0.334 nan 8.240 nan 0.000 0.454 23 N N 1.042 119.750 118.700 0.012 0.000 2.120 23 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 23 N C 1.494 177.025 175.510 0.036 0.000 1.024 23 N CA 0.800 53.873 53.050 0.038 0.000 0.852 23 N CB -0.621 37.926 38.487 0.100 0.000 1.003 23 N HN 0.353 nan 8.380 nan 0.000 0.424 24 F N 2.135 122.015 119.950 -0.117 0.000 2.046 24 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 24 F C 1.985 177.631 175.800 -0.257 0.000 1.123 24 F CA 1.153 59.053 58.000 -0.166 0.000 1.199 24 F CB -0.479 38.346 39.000 -0.291 0.000 0.972 24 F HN -0.115 nan 8.300 nan 0.000 0.474 25 I N 0.574 120.669 120.570 -0.791 0.000 2.361 25 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 25 I C 2.586 178.455 176.117 -0.414 0.000 1.133 25 I CA 1.210 62.044 61.300 -0.776 0.000 1.413 25 I CB -1.317 36.262 38.000 -0.701 0.000 1.073 25 I HN 0.263 nan 8.210 nan 0.000 0.424 26 R N 0.679 121.022 120.500 -0.261 0.000 2.073 26 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 26 R C 2.406 178.631 176.300 -0.126 0.000 1.134 26 R CA 1.682 57.694 56.100 -0.146 0.000 0.952 26 R CB -0.188 30.065 30.300 -0.079 0.000 0.850 26 R HN 0.352 nan 8.270 nan 0.000 0.433 27 A N 0.279 123.031 122.820 -0.112 0.000 1.883 27 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 27 A C 2.296 179.823 177.584 -0.094 0.000 1.186 27 A CA 1.617 53.620 52.037 -0.057 0.000 0.624 27 A CB -0.657 18.357 19.000 0.023 0.000 0.822 27 A HN 0.176 nan 8.150 nan 0.000 0.444 28 V N -0.047 119.737 119.914 -0.216 0.000 2.255 28 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 28 V C 2.659 178.669 176.094 -0.140 0.000 1.051 28 V CA 2.409 64.582 62.300 -0.211 0.000 1.018 28 V CB -0.842 30.731 31.823 -0.416 0.000 0.641 28 V HN 0.536 nan 8.190 nan 0.000 0.445 29 R N -0.039 120.367 120.500 -0.158 0.000 2.091 29 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 29 R C 2.460 178.728 176.300 -0.054 0.000 1.136 29 R CA 1.579 57.620 56.100 -0.097 0.000 0.959 29 R CB -0.877 29.366 30.300 -0.096 0.000 0.856 29 R HN 0.616 nan 8.270 nan 0.000 0.437 30 G N 0.316 109.087 108.800 -0.049 0.000 2.422 30 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 30 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 30 G C 1.492 176.387 174.900 -0.009 0.000 1.146 30 G CA 0.365 45.452 45.100 -0.022 0.000 0.769 30 G HN 0.146 nan 8.290 nan 0.000 0.547 31 R N -0.756 119.739 120.500 -0.009 0.000 2.148 31 R HA 0.179 4.519 4.340 -0.000 0.000 0.223 31 R C 2.239 178.547 176.300 0.013 0.000 1.088 31 R CA 0.388 56.496 56.100 0.013 0.000 0.985 31 R CB -0.467 29.848 30.300 0.025 0.000 0.880 31 R HN 0.332 nan 8.270 nan 0.000 0.451 32 L N -1.027 120.195 121.223 -0.002 0.000 2.209 32 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 32 L C 0.683 177.558 176.870 0.009 0.000 1.094 32 L CA 1.346 56.188 54.840 0.003 0.000 0.790 32 L CB -0.220 41.834 42.059 -0.009 0.000 0.932 32 L HN 0.003 nan 8.230 nan 0.000 0.447 33 T N -2.206 112.351 114.554 0.006 0.000 2.895 33 T HA 0.332 4.682 4.350 -0.000 0.000 0.283 33 T C 1.107 175.812 174.700 0.008 0.000 1.014 33 T CA 0.157 62.263 62.100 0.010 0.000 1.037 33 T CB 1.382 70.256 68.868 0.010 0.000 1.006 33 T HN 0.347 nan 8.240 nan 0.000 0.468 34 T N -0.103 114.456 114.554 0.008 0.000 3.022 34 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 34 T C 1.663 176.367 174.700 0.006 0.000 1.060 34 T CA 0.740 62.844 62.100 0.005 0.000 1.013 34 T CB 0.022 68.891 68.868 0.002 0.000 0.982 34 T HN 1.172 nan 8.240 nan 0.000 0.508 35 G N 1.094 109.899 108.800 0.008 0.000 2.225 35 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 35 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 35 G C 1.218 176.122 174.900 0.006 0.000 0.988 35 G CA 0.206 45.310 45.100 0.006 0.000 0.625 35 G HN 1.095 nan 8.290 nan 0.000 0.527 36 A N -0.513 122.312 122.820 0.008 0.000 2.066 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.218 36 A C 1.050 178.642 177.584 0.014 0.000 1.157 36 A CA 1.981 54.023 52.037 0.008 0.000 0.670 36 A CB 0.046 19.050 19.000 0.007 0.000 0.804 36 A HN 0.685 nan 8.150 nan 0.000 0.453 37 D N -0.740 119.672 120.400 0.020 0.000 2.575 37 D HA 0.481 5.121 4.640 -0.000 0.000 0.250 37 D C -1.621 174.686 176.300 0.011 0.000 1.279 37 D CA -0.220 53.794 54.000 0.024 0.000 0.925 37 D CB 1.530 42.367 40.800 0.062 0.000 1.261 37 D HN -0.105 nan 8.370 nan 0.000 0.567 38 V N 4.817 124.728 119.914 -0.005 0.000 2.638 38 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 38 V C -0.297 175.778 176.094 -0.032 0.000 1.052 38 V CA -0.763 61.532 62.300 -0.009 0.000 0.885 38 V CB 2.117 33.937 31.823 -0.005 0.000 0.999 38 V HN 0.430 nan 8.190 nan 0.000 0.424 39 R N 3.469 123.953 120.500 -0.027 0.000 2.532 39 R HA 0.542 4.882 4.340 -0.000 0.000 0.297 39 R C -0.357 175.952 176.300 0.015 0.000 0.984 39 R CA -0.865 55.196 56.100 -0.066 0.000 0.884 39 R CB 1.210 31.494 30.300 -0.026 0.000 1.182 39 R HN 0.890 nan 8.270 nan 0.000 0.442 40 H N 2.429 121.502 119.070 0.005 0.000 2.791 40 H HA -0.185 4.371 4.556 -0.000 0.000 0.302 40 H C -0.224 175.116 175.328 0.021 0.000 1.198 40 H CA 1.343 57.402 56.048 0.017 0.000 1.145 40 H CB -1.014 28.767 29.762 0.032 0.000 1.385 40 H HN 0.988 nan 8.280 nan 0.000 0.409 41 E N -2.673 117.564 120.200 0.061 0.000 3.916 41 E HA -0.240 4.110 4.350 -0.000 0.000 0.331 41 E C 0.005 176.636 176.600 0.051 0.000 0.729 41 E CA 1.118 57.547 56.400 0.049 0.000 1.222 41 E CB -1.015 28.720 29.700 0.058 0.000 1.633 41 E HN 0.508 nan 8.360 nan 0.000 0.437 42 I N 1.475 122.080 120.570 0.059 0.000 2.336 42 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 42 I C -2.288 173.843 176.117 0.023 0.000 0.991 42 I CA -2.270 59.056 61.300 0.045 0.000 1.227 42 I CB 1.074 39.106 38.000 0.054 0.000 1.366 42 I HN -0.263 nan 8.210 nan 0.000 0.466 43 P HA 0.091 nan 4.420 nan 0.000 0.268 43 P C -0.806 176.501 177.300 0.012 0.000 1.205 43 P CA -0.110 62.999 63.100 0.015 0.000 0.771 43 P CB 0.673 32.383 31.700 0.017 0.000 0.858 44 V N 4.226 124.149 119.914 0.016 0.000 2.547 44 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 44 V C 0.605 176.732 176.094 0.056 0.000 1.040 44 V CA -0.776 61.536 62.300 0.020 0.000 0.913 44 V CB 1.291 33.126 31.823 0.019 0.000 0.992 44 V HN 0.390 nan 8.190 nan 0.000 0.449 45 L N 4.645 125.910 121.223 0.070 0.000 2.453 45 L HA 0.326 4.666 4.340 -0.000 0.000 0.261 45 L C -2.102 174.813 176.870 0.076 0.000 1.179 45 L CA -1.541 53.344 54.840 0.075 0.000 0.813 45 L CB 0.643 42.764 42.059 0.103 0.000 1.110 45 L HN 0.434 nan 8.230 nan 0.000 0.466 46 P HA -0.091 nan 4.420 nan 0.000 0.264 46 P C -0.813 176.428 177.300 -0.100 0.000 1.179 46 P CA 0.229 63.308 63.100 -0.036 0.000 0.763 46 P CB 0.234 31.901 31.700 -0.055 0.000 0.806 47 N N 2.255 120.783 118.700 -0.287 0.000 2.513 47 N HA -0.005 4.735 4.740 -0.000 0.000 0.268 47 N C 1.396 176.738 175.510 -0.281 0.000 1.180 47 N CA -0.459 52.287 53.050 -0.506 0.000 0.948 47 N CB 0.381 38.217 38.487 -1.086 0.000 1.083 47 N HN 0.315 nan 8.380 nan 0.000 0.455 48 R N 2.919 123.302 120.500 -0.195 0.000 2.096 48 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 48 R C 0.595 176.808 176.300 -0.144 0.000 1.127 48 R CA 1.178 57.194 56.100 -0.139 0.000 0.968 48 R CB -0.292 29.957 30.300 -0.084 0.000 0.861 48 R HN 0.557 nan 8.270 nan 0.000 0.440 49 V N -1.001 118.818 119.914 -0.159 0.000 2.470 49 V HA 0.471 4.591 4.120 -0.000 0.000 0.276 49 V C 0.687 176.699 176.094 -0.137 0.000 1.040 49 V CA 0.303 62.527 62.300 -0.127 0.000 1.008 49 V CB 0.745 32.505 31.823 -0.105 0.000 0.990 49 V HN 0.574 nan 8.190 nan 0.000 0.477 50 G N 3.415 112.152 108.800 -0.105 0.000 2.175 50 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 50 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 50 G C -0.239 174.601 174.900 -0.099 0.000 0.982 50 G CA 0.143 45.187 45.100 -0.095 0.000 0.641 50 G HN 1.472 nan 8.290 nan 0.000 0.527 51 L N 2.747 123.901 121.223 -0.114 0.000 2.313 51 L HA 0.666 5.006 4.340 -0.000 0.000 0.282 51 L C -1.621 175.185 176.870 -0.107 0.000 1.092 51 L CA -2.148 52.624 54.840 -0.114 0.000 0.831 51 L CB 0.240 42.218 42.059 -0.135 0.000 1.159 51 L HN -0.017 nan 8.230 nan 0.000 0.442 52 P HA 0.087 nan 4.420 nan 0.000 0.268 52 P C 0.791 178.031 177.300 -0.100 0.000 1.205 52 P CA -0.241 62.807 63.100 -0.087 0.000 0.771 52 P CB 0.445 32.104 31.700 -0.068 0.000 0.858 53 I N 0.690 121.185 120.570 -0.125 0.000 2.335 53 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 53 I C 1.587 177.709 176.117 0.009 0.000 1.129 53 I CA 1.517 62.736 61.300 -0.136 0.000 1.402 53 I CB -1.498 36.293 38.000 -0.348 0.000 1.069 53 I HN 0.311 nan 8.210 nan 0.000 0.424 54 N N 1.313 119.990 118.700 -0.040 0.000 2.573 54 N HA -0.202 4.538 4.740 -0.000 0.000 0.187 54 N C 1.246 176.804 175.510 0.080 0.000 1.107 54 N CA 0.940 53.963 53.050 -0.045 0.000 0.918 54 N CB -0.319 38.100 38.487 -0.114 0.000 0.966 54 N HN 0.663 nan 8.380 nan 0.000 0.448 55 Q N -0.768 119.081 119.800 0.082 0.000 2.139 55 Q HA 0.252 4.592 4.340 -0.000 0.000 0.219 55 Q C 1.085 177.086 176.000 0.002 0.000 0.805 55 Q CA -0.354 55.493 55.803 0.074 0.000 1.024 55 Q CB 0.831 29.568 28.738 -0.002 0.000 1.163 55 Q HN 0.054 nan 8.270 nan 0.000 0.485 56 R N -0.048 120.403 120.500 -0.082 0.000 2.193 56 R HA 0.104 4.444 4.340 -0.000 0.000 0.213 56 R C -0.624 175.240 176.300 -0.726 0.000 1.055 56 R CA 1.035 56.829 56.100 -0.510 0.000 0.995 56 R CB 0.395 30.216 30.300 -0.798 0.000 0.893 56 R HN -0.036 nan 8.270 nan 0.000 0.459 57 F N -0.496 119.306 119.950 -0.247 0.000 2.599 57 F HA 0.434 4.961 4.527 -0.000 0.000 0.311 57 F C -0.125 175.544 175.800 -0.219 0.000 1.076 57 F CA -1.551 56.227 58.000 -0.369 0.000 0.937 57 F CB 1.568 40.126 39.000 -0.738 0.000 1.282 57 F HN -0.166 nan 8.300 nan 0.000 0.460 58 I N 0.100 120.734 120.570 0.107 0.000 2.892 58 I HA 0.773 4.943 4.170 -0.000 0.000 0.306 58 I C -1.757 174.433 176.117 0.122 0.000 1.078 58 I CA -1.010 60.366 61.300 0.127 0.000 1.032 58 I CB 2.437 40.507 38.000 0.116 0.000 1.229 58 I HN 0.411 nan 8.210 nan 0.000 0.435 59 L N 4.553 125.871 121.223 0.157 0.000 2.329 59 L HA 0.682 5.022 4.340 -0.000 0.000 0.279 59 L C -0.782 176.217 176.870 0.215 0.000 1.014 59 L CA -1.092 53.862 54.840 0.189 0.000 0.814 59 L CB 2.080 44.268 42.059 0.214 0.000 1.257 59 L HN 0.401 nan 8.230 nan 0.000 0.424 60 V N 2.095 122.155 119.914 0.243 0.000 2.409 60 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 60 V C -0.306 175.931 176.094 0.238 0.000 1.020 60 V CA -0.545 61.919 62.300 0.273 0.000 0.848 60 V CB 1.831 33.849 31.823 0.325 0.000 0.990 60 V HN 0.741 nan 8.190 nan 0.000 0.430 61 E N 5.255 125.574 120.200 0.199 0.000 2.133 61 E HA 0.592 4.942 4.350 -0.000 0.000 0.274 61 E C -1.483 175.176 176.600 0.098 0.000 0.930 61 E CA -0.514 55.974 56.400 0.147 0.000 0.770 61 E CB 1.198 30.972 29.700 0.124 0.000 1.104 61 E HN 0.594 nan 8.360 nan 0.000 0.403 62 L N 3.071 124.342 121.223 0.081 0.000 2.346 62 L HA 0.492 4.832 4.340 -0.000 0.000 0.276 62 L C -0.427 176.433 176.870 -0.016 0.000 1.006 62 L CA -0.669 54.194 54.840 0.038 0.000 0.817 62 L CB 2.068 44.173 42.059 0.078 0.000 1.272 62 L HN 0.484 nan 8.230 nan 0.000 0.421 63 S N 1.489 117.140 115.700 -0.083 0.000 2.568 63 S HA 0.624 5.093 4.470 -0.000 0.000 0.293 63 S C -0.887 173.633 174.600 -0.133 0.000 1.089 63 S CA -0.875 57.261 58.200 -0.106 0.000 0.945 63 S CB 2.090 65.223 63.200 -0.111 0.000 1.077 63 S HN 0.771 nan 8.310 nan 0.000 0.485 64 N N -0.218 118.412 118.700 -0.118 0.000 2.890 64 N HA 0.313 5.053 4.740 -0.000 0.000 0.317 64 N C 0.286 175.761 175.510 -0.058 0.000 1.355 64 N CA -0.698 52.299 53.050 -0.089 0.000 0.803 64 N CB -0.253 38.195 38.487 -0.064 0.000 1.465 64 N HN 0.629 nan 8.380 nan 0.000 0.591 65 H N -0.602 118.406 119.070 -0.103 0.000 2.457 65 H HA 0.237 4.793 4.556 -0.000 0.000 0.294 65 H C 1.261 176.542 175.328 -0.077 0.000 1.064 65 H CA 1.870 57.866 56.048 -0.087 0.000 1.330 65 H CB -0.310 29.411 29.762 -0.067 0.000 1.395 65 H HN 0.678 nan 8.280 nan 0.000 0.541 66 A N 0.187 122.909 122.820 -0.163 0.000 2.261 66 A HA 0.065 4.385 4.320 -0.000 0.000 0.208 66 A C 0.856 178.310 177.584 -0.215 0.000 1.223 66 A CA 0.847 52.760 52.037 -0.207 0.000 0.833 66 A CB -0.550 18.387 19.000 -0.106 0.000 0.830 66 A HN 0.589 nan 8.150 nan 0.000 0.483 67 E N -1.632 118.444 120.200 -0.206 0.000 2.586 67 E HA -0.178 4.171 4.350 -0.000 0.000 0.259 67 E C -0.575 175.888 176.600 -0.228 0.000 1.107 67 E CA 0.597 56.886 56.400 -0.185 0.000 0.754 67 E CB -1.920 27.680 29.700 -0.166 0.000 1.335 67 E HN 0.654 nan 8.360 nan 0.000 0.411 68 L N 0.078 121.132 121.223 -0.282 0.000 2.322 68 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 68 L C 0.405 177.118 176.870 -0.260 0.000 1.036 68 L CA -0.699 53.876 54.840 -0.443 0.000 0.807 68 L CB 1.907 43.598 42.059 -0.613 0.000 1.226 68 L HN -0.056 nan 8.230 nan 0.000 0.433 69 S N 1.307 116.894 115.700 -0.190 0.000 2.566 69 S HA 0.772 5.242 4.470 -0.000 0.000 0.298 69 S C -0.888 173.778 174.600 0.109 0.000 1.083 69 S CA -0.518 57.666 58.200 -0.026 0.000 0.978 69 S CB 2.723 65.923 63.200 0.001 0.000 1.073 69 S HN 0.305 nan 8.310 nan 0.000 0.491 70 V N 1.685 121.661 119.914 0.103 0.000 2.969 70 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 70 V C -1.111 175.064 176.094 0.135 0.000 1.192 70 V CA -0.436 61.953 62.300 0.148 0.000 0.962 70 V CB 2.733 34.623 31.823 0.111 0.000 1.045 70 V HN 0.934 nan 8.190 nan 0.000 0.428 71 T N 6.159 120.797 114.554 0.140 0.000 2.815 71 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 71 T C -0.555 174.314 174.700 0.282 0.000 1.000 71 T CA -0.267 61.951 62.100 0.196 0.000 0.958 71 T CB 0.872 69.871 68.868 0.218 0.000 0.944 71 T HN 0.379 nan 8.240 nan 0.000 0.442 72 L N 2.412 123.819 121.223 0.307 0.000 2.357 72 L HA 0.764 5.104 4.340 -0.000 0.000 0.273 72 L C 0.473 177.555 176.870 0.353 0.000 1.080 72 L CA -1.000 54.048 54.840 0.346 0.000 0.803 72 L CB 1.016 43.244 42.059 0.282 0.000 1.174 72 L HN 0.645 nan 8.230 nan 0.000 0.443 73 A N 3.620 126.639 122.820 0.332 0.000 2.271 73 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 73 A C -0.853 176.833 177.584 0.170 0.000 1.245 73 A CA -0.446 51.675 52.037 0.140 0.000 0.857 73 A CB 0.622 19.549 19.000 -0.123 0.000 1.175 73 A HN 0.461 nan 8.150 nan 0.000 0.512 74 L N 1.894 123.229 121.223 0.186 0.000 2.322 74 L HA 0.398 4.738 4.340 -0.000 0.000 0.279 74 L C 0.119 177.178 176.870 0.313 0.000 1.036 74 L CA -0.213 54.756 54.840 0.216 0.000 0.807 74 L CB 1.518 43.660 42.059 0.139 0.000 1.226 74 L HN 0.686 nan 8.230 nan 0.000 0.433 75 D N 1.382 121.970 120.400 0.312 0.000 2.295 75 D HA 0.106 4.746 4.640 -0.000 0.000 0.248 75 D C 0.886 177.232 176.300 0.077 0.000 1.154 75 D CA -0.080 54.061 54.000 0.235 0.000 0.857 75 D CB 1.699 42.648 40.800 0.248 0.000 1.117 75 D HN 0.260 nan 8.370 nan 0.000 0.468 76 V N 3.481 123.376 119.914 -0.032 0.000 2.594 76 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 76 V C 2.372 178.468 176.094 0.004 0.000 1.069 76 V CA 2.377 64.664 62.300 -0.020 0.000 1.082 76 V CB -0.689 31.096 31.823 -0.063 0.000 0.680 76 V HN 0.802 nan 8.190 nan 0.000 0.469 77 T N -0.971 113.580 114.554 -0.006 0.000 3.085 77 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 77 T C 1.157 175.941 174.700 0.140 0.000 1.127 77 T CA 1.260 63.383 62.100 0.038 0.000 1.103 77 T CB -0.253 68.612 68.868 -0.005 0.000 0.921 77 T HN 0.675 nan 8.240 nan 0.000 0.510 78 N N 0.110 118.921 118.700 0.185 0.000 2.011 78 N HA 0.365 5.105 4.740 -0.000 0.000 0.228 78 N C 0.950 176.505 175.510 0.074 0.000 1.378 78 N CA 0.347 53.579 53.050 0.303 0.000 0.852 78 N CB -0.013 38.731 38.487 0.428 0.000 1.111 78 N HN 0.472 nan 8.380 nan 0.000 0.497 79 A N -1.005 121.839 122.820 0.041 0.000 2.861 79 A HA -0.243 4.077 4.320 -0.000 0.000 0.261 79 A C -0.715 176.768 177.584 -0.168 0.000 1.351 79 A CA 0.864 52.855 52.037 -0.077 0.000 0.904 79 A CB -2.841 16.066 19.000 -0.156 0.000 1.076 79 A HN 0.435 nan 8.150 nan 0.000 0.729 80 Y N -1.295 119.050 120.300 0.074 0.000 2.354 80 Y HA 0.494 5.043 4.550 -0.000 0.000 0.322 80 Y C 0.906 176.874 175.900 0.113 0.000 1.253 80 Y CA -0.549 57.579 58.100 0.046 0.000 1.272 80 Y CB 1.073 39.563 38.460 0.050 0.000 1.255 80 Y HN 0.153 nan 8.280 nan 0.000 0.500 81 V N 3.807 123.922 119.914 0.335 0.000 2.555 81 V HA 0.063 4.183 4.120 -0.000 0.000 0.286 81 V C 0.772 177.096 176.094 0.383 0.000 1.044 81 V CA -0.000 62.487 62.300 0.313 0.000 1.026 81 V CB 0.724 32.732 31.823 0.308 0.000 0.981 81 V HN 0.794 nan 8.190 nan 0.000 0.480 82 V N 1.712 121.826 119.914 0.333 0.000 3.431 82 V HA 0.741 4.861 4.120 -0.000 0.000 0.253 82 V C 0.746 176.990 176.094 0.249 0.000 1.184 82 V CA 0.965 63.486 62.300 0.369 0.000 1.104 82 V CB -0.062 31.936 31.823 0.290 0.000 0.799 82 V HN 1.037 nan 8.190 nan 0.000 0.462 83 G N -0.266 108.618 108.800 0.141 0.000 2.342 83 G HA2 0.559 4.519 3.960 -0.000 0.000 0.297 83 G HA3 0.559 4.519 3.960 -0.000 0.000 0.297 83 G C -1.799 173.208 174.900 0.178 0.000 1.313 83 G CA -0.123 44.956 45.100 -0.035 0.000 0.830 83 G HN 1.066 nan 8.290 nan 0.000 0.506 84 Y N -1.268 118.927 120.300 -0.175 0.000 2.624 84 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 84 Y C -0.633 174.921 175.900 -0.576 0.000 1.155 84 Y CA -1.492 56.504 58.100 -0.174 0.000 1.046 84 Y CB 0.976 39.442 38.460 0.010 0.000 1.316 84 Y HN 0.962 nan 8.280 nan 0.000 0.457 85 R N 2.279 122.278 120.500 -0.834 0.000 2.832 85 R HA 1.023 5.363 4.340 -0.000 0.000 0.271 85 R C -1.696 174.448 176.300 -0.260 0.000 0.996 85 R CA -0.991 54.606 56.100 -0.838 0.000 0.977 85 R CB 2.284 31.888 30.300 -1.161 0.000 1.168 85 R HN 1.295 nan 8.270 nan 0.000 0.482 86 A N 1.331 124.026 122.820 -0.208 0.000 2.497 86 A HA 0.596 4.916 4.320 -0.000 0.000 0.280 86 A C 0.518 178.005 177.584 -0.162 0.000 1.065 86 A CA -0.197 51.794 52.037 -0.075 0.000 0.781 86 A CB 0.888 19.845 19.000 -0.072 0.000 1.289 86 A HN 1.257 nan 8.150 nan 0.000 0.415 87 G N 3.474 112.245 108.800 -0.048 0.000 2.690 87 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.334 87 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.334 87 G C 1.157 176.008 174.900 -0.081 0.000 1.250 87 G CA 1.235 46.318 45.100 -0.028 0.000 0.994 87 G HN 1.789 nan 8.290 nan 0.000 0.549 88 N N 1.284 119.936 118.700 -0.080 0.000 2.453 88 N HA 0.068 4.808 4.740 -0.000 0.000 0.183 88 N C 0.758 176.195 175.510 -0.121 0.000 1.041 88 N CA 1.711 54.715 53.050 -0.076 0.000 0.900 88 N CB -0.150 38.309 38.487 -0.045 0.000 0.961 88 N HN 0.617 nan 8.380 nan 0.000 0.443 89 S N -0.668 114.924 115.700 -0.179 0.000 2.566 89 S HA 0.792 5.262 4.470 -0.000 0.000 0.298 89 S C -0.766 173.519 174.600 -0.526 0.000 1.083 89 S CA -0.799 57.222 58.200 -0.298 0.000 0.978 89 S CB 2.191 65.241 63.200 -0.251 0.000 1.073 89 S HN 0.490 nan 8.310 nan 0.000 0.491 90 A N 1.565 123.969 122.820 -0.693 0.000 2.365 90 A HA 0.819 5.139 4.320 -0.000 0.000 0.318 90 A C -1.874 175.016 177.584 -1.156 0.000 1.091 90 A CA -0.602 50.899 52.037 -0.894 0.000 0.763 90 A CB 0.727 19.381 19.000 -0.577 0.000 1.248 90 A HN 0.732 nan 8.150 nan 0.000 0.442 91 Y N 0.429 120.082 120.300 -1.078 0.000 2.391 91 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 91 Y C -0.813 174.430 175.900 -1.094 0.000 0.965 91 Y CA -0.428 57.087 58.100 -0.975 0.000 1.067 91 Y CB 1.961 39.837 38.460 -0.973 0.000 1.199 91 Y HN 0.586 nan 8.280 nan 0.000 0.450 92 F N 2.137 121.865 119.950 -0.370 0.000 2.563 92 F HA 0.543 5.070 4.527 -0.000 0.000 0.316 92 F C -0.513 175.179 175.800 -0.179 0.000 1.076 92 F CA -1.249 56.613 58.000 -0.230 0.000 0.921 92 F CB 1.019 39.944 39.000 -0.125 0.000 1.209 92 F HN 0.240 nan 8.300 nan 0.000 0.462 93 F N 0.701 120.786 119.950 0.225 0.000 2.485 93 F HA 0.090 4.617 4.527 -0.000 0.000 0.327 93 F C 1.154 177.030 175.800 0.127 0.000 1.203 93 F CA -0.359 57.726 58.000 0.143 0.000 1.295 93 F CB 0.127 39.161 39.000 0.057 0.000 1.191 93 F HN 0.410 nan 8.300 nan 0.000 0.588 94 H N 3.190 122.405 119.070 0.241 0.000 3.046 94 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 94 H C -2.211 173.193 175.328 0.127 0.000 1.002 94 H CA -1.489 54.642 56.048 0.138 0.000 1.460 94 H CB 0.508 30.330 29.762 0.100 0.000 1.493 94 H HN 0.175 nan 8.280 nan 0.000 0.559 95 P HA -0.031 nan 4.420 nan 0.000 0.265 95 P C 0.018 177.164 177.300 -0.257 0.000 1.193 95 P CA 0.016 62.995 63.100 -0.202 0.000 0.765 95 P CB 0.677 32.265 31.700 -0.187 0.000 0.823 96 D N 1.065 121.418 120.400 -0.078 0.000 2.224 96 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 96 D C 0.523 176.804 176.300 -0.031 0.000 0.965 96 D CA 1.414 55.396 54.000 -0.029 0.000 0.852 96 D CB -0.194 40.614 40.800 0.014 0.000 0.947 96 D HN 0.567 nan 8.370 nan 0.000 0.494 97 N N -2.130 116.545 118.700 -0.042 0.000 3.179 97 N HA 0.084 4.824 4.740 -0.000 0.000 0.250 97 N C -0.039 175.452 175.510 -0.031 0.000 1.507 97 N CA -0.675 52.361 53.050 -0.024 0.000 0.883 97 N CB 0.756 39.240 38.487 -0.005 0.000 1.435 97 N HN -0.422 nan 8.380 nan 0.000 0.532 98 Q N -0.389 119.400 119.800 -0.019 0.000 2.224 98 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 98 Q C 0.480 176.473 176.000 -0.012 0.000 0.970 98 Q CA 1.566 57.358 55.803 -0.018 0.000 0.865 98 Q CB -0.134 28.599 28.738 -0.009 0.000 0.922 98 Q HN 0.651 nan 8.270 nan 0.000 0.445 99 E N 0.433 120.629 120.200 -0.007 0.000 2.047 99 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 99 E C 1.567 178.173 176.600 0.010 0.000 0.987 99 E CA 1.217 57.615 56.400 -0.002 0.000 0.799 99 E CB -0.115 29.580 29.700 -0.009 0.000 0.752 99 E HN 0.293 nan 8.360 nan 0.000 0.449 100 D N 0.103 120.510 120.400 0.011 0.000 2.183 100 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 100 D C 1.776 178.084 176.300 0.014 0.000 0.969 100 D CA 1.195 55.219 54.000 0.039 0.000 0.842 100 D CB -0.225 40.600 40.800 0.042 0.000 0.957 100 D HN 0.177 nan 8.370 nan 0.000 0.484 101 A N 1.224 124.026 122.820 -0.030 0.000 1.858 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 101 A C 2.136 179.687 177.584 -0.054 0.000 1.190 101 A CA 1.454 53.451 52.037 -0.066 0.000 0.617 101 A CB -0.483 18.476 19.000 -0.068 0.000 0.827 101 A HN 0.104 nan 8.150 nan 0.000 0.443 102 E N -0.057 120.136 120.200 -0.011 0.000 2.106 102 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 102 E C 2.250 178.914 176.600 0.107 0.000 0.984 102 E CA 1.023 57.435 56.400 0.020 0.000 0.806 102 E CB -0.234 29.490 29.700 0.040 0.000 0.750 102 E HN 0.498 nan 8.360 nan 0.000 0.458 103 A N 1.901 124.801 122.820 0.134 0.000 1.883 103 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 103 A C 2.275 180.039 177.584 0.299 0.000 1.186 103 A CA 1.757 53.954 52.037 0.266 0.000 0.624 103 A CB -0.989 18.152 19.000 0.235 0.000 0.822 103 A HN 0.483 nan 8.150 nan 0.000 0.444 104 I N -1.248 119.342 120.570 0.033 0.000 2.916 104 I HA -0.133 4.036 4.170 -0.000 0.000 0.267 104 I C 2.054 177.899 176.117 -0.453 0.000 1.263 104 I CA 1.800 62.896 61.300 -0.340 0.000 1.471 104 I CB -1.076 36.577 38.000 -0.578 0.000 1.089 104 I HN 0.341 nan 8.210 nan 0.000 0.468 105 T N -2.011 112.380 114.554 -0.272 0.000 2.977 105 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 105 T C 1.658 176.157 174.700 -0.335 0.000 1.105 105 T CA 1.281 63.180 62.100 -0.334 0.000 1.116 105 T CB -0.824 67.857 68.868 -0.312 0.000 0.878 105 T HN 0.553 nan 8.240 nan 0.000 0.509 106 H N 0.160 119.182 119.070 -0.080 0.000 2.551 106 H HA 0.370 4.926 4.556 -0.000 0.000 0.266 106 H C 0.606 175.948 175.328 0.023 0.000 0.977 106 H CA 0.085 56.153 56.048 0.033 0.000 1.163 106 H CB 0.198 30.070 29.762 0.183 0.000 1.381 106 H HN 0.375 nan 8.280 nan 0.000 0.581 107 L N 0.977 122.139 121.223 -0.101 0.000 2.334 107 L HA 0.083 4.423 4.340 -0.000 0.000 0.277 107 L C 0.049 176.843 176.870 -0.127 0.000 1.075 107 L CA -0.584 54.064 54.840 -0.319 0.000 0.804 107 L CB 0.541 42.210 42.059 -0.650 0.000 1.174 107 L HN 0.068 nan 8.230 nan 0.000 0.438 108 F N 0.280 120.312 119.950 0.136 0.000 2.970 108 F HA -0.267 4.259 4.527 -0.000 0.000 0.251 108 F C 1.729 177.562 175.800 0.054 0.000 0.993 108 F CA 0.879 58.932 58.000 0.088 0.000 0.869 108 F CB -2.523 36.508 39.000 0.053 0.000 0.762 108 F HN 0.669 nan 8.300 nan 0.000 0.817 109 T N -3.027 111.615 114.554 0.148 0.000 2.881 109 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 109 T C 1.498 176.229 174.700 0.052 0.000 1.068 109 T CA 1.240 63.380 62.100 0.065 0.000 1.131 109 T CB -0.186 68.695 68.868 0.022 0.000 0.871 109 T HN 0.618 nan 8.240 nan 0.000 0.479 110 D N 2.396 122.841 120.400 0.075 0.000 2.363 110 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 110 D C 0.934 177.251 176.300 0.029 0.000 1.020 110 D CA -0.001 54.026 54.000 0.046 0.000 0.892 110 D CB -0.698 40.135 40.800 0.054 0.000 0.900 110 D HN 0.516 nan 8.370 nan 0.000 0.531 111 V N -1.642 118.292 119.914 0.033 0.000 2.686 111 V HA 0.126 4.246 4.120 -0.000 0.000 0.295 111 V C 1.166 177.225 176.094 -0.057 0.000 1.055 111 V CA -0.547 61.736 62.300 -0.029 0.000 1.050 111 V CB 1.369 33.143 31.823 -0.082 0.000 0.984 111 V HN -0.246 nan 8.190 nan 0.000 0.482 112 Q N 2.192 121.951 119.800 -0.069 0.000 2.046 112 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 112 Q C 0.442 176.365 176.000 -0.129 0.000 0.975 112 Q CA 1.672 57.428 55.803 -0.078 0.000 0.836 112 Q CB -0.142 28.562 28.738 -0.056 0.000 0.896 112 Q HN 0.882 nan 8.270 nan 0.000 0.428 113 N N 1.068 119.668 118.700 -0.168 0.000 2.417 113 N HA 0.336 5.076 4.740 -0.000 0.000 0.274 113 N C -0.985 174.228 175.510 -0.495 0.000 0.987 113 N CA -0.223 52.650 53.050 -0.296 0.000 0.912 113 N CB 1.641 40.062 38.487 -0.111 0.000 1.177 113 N HN 0.029 nan 8.380 nan 0.000 0.490 114 R N 1.796 121.893 120.500 -0.671 0.000 2.534 114 R HA 0.448 4.788 4.340 -0.000 0.000 0.301 114 R C -1.161 174.595 176.300 -0.906 0.000 0.961 114 R CA -0.567 55.201 56.100 -0.553 0.000 0.871 114 R CB 1.390 31.578 30.300 -0.188 0.000 1.170 114 R HN 0.499 nan 8.270 nan 0.000 0.446 115 Y N -0.016 120.072 120.300 -0.353 0.000 2.462 115 Y HA 0.403 4.953 4.550 -0.000 0.000 0.346 115 Y C 0.034 175.807 175.900 -0.212 0.000 0.976 115 Y CA -0.770 57.163 58.100 -0.279 0.000 1.044 115 Y CB 2.728 40.974 38.460 -0.356 0.000 1.230 115 Y HN 0.382 nan 8.280 nan 0.000 0.455 116 T N 3.765 118.339 114.554 0.034 0.000 2.809 116 T HA 0.452 4.802 4.350 -0.000 0.000 0.284 116 T C -0.652 174.096 174.700 0.079 0.000 0.992 116 T CA -0.726 61.401 62.100 0.046 0.000 0.957 116 T CB 0.193 69.127 68.868 0.110 0.000 0.942 116 T HN 0.175 nan 8.240 nan 0.000 0.439 117 F N 1.376 121.367 119.950 0.068 0.000 2.490 117 F HA 0.403 4.929 4.527 -0.000 0.000 0.336 117 F C 1.628 177.371 175.800 -0.095 0.000 1.178 117 F CA -0.946 56.972 58.000 -0.137 0.000 1.301 117 F CB 0.292 38.841 39.000 -0.752 0.000 1.175 117 F HN 0.678 nan 8.300 nan 0.000 0.593 118 A N 1.776 124.683 122.820 0.146 0.000 2.072 118 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 118 A C 0.388 177.994 177.584 0.037 0.000 1.156 118 A CA 0.280 52.360 52.037 0.072 0.000 0.701 118 A CB -0.960 18.123 19.000 0.139 0.000 0.816 118 A HN 0.522 nan 8.150 nan 0.000 0.458 119 F N -1.849 118.213 119.950 0.187 0.000 2.408 119 F HA 0.748 5.275 4.527 -0.000 0.000 0.325 119 F C 0.627 176.554 175.800 0.211 0.000 1.082 119 F CA -1.411 56.659 58.000 0.116 0.000 1.032 119 F CB 0.102 39.130 39.000 0.048 0.000 1.259 119 F HN 0.013 nan 8.300 nan 0.000 0.503 120 G N -0.797 108.139 108.800 0.226 0.000 2.488 120 G HA2 0.435 4.395 3.960 -0.000 0.000 0.318 120 G HA3 0.435 4.395 3.960 -0.000 0.000 0.318 120 G C 0.371 175.063 174.900 -0.347 0.000 1.188 120 G CA -0.738 44.379 45.100 0.027 0.000 0.944 120 G HN 1.125 nan 8.290 nan 0.000 0.495 121 G N -0.929 107.290 108.800 -0.969 0.000 3.379 121 G HA2 0.178 4.138 3.960 -0.000 0.000 0.253 121 G HA3 0.178 4.138 3.960 -0.000 0.000 0.253 121 G C 0.460 174.857 174.900 -0.839 0.000 1.262 121 G CA -0.362 43.743 45.100 -1.658 0.000 0.959 121 G HN 0.811 nan 8.290 nan 0.000 0.524 122 N N -1.818 116.581 118.700 -0.502 0.000 2.493 122 N HA 0.275 5.015 4.740 -0.000 0.000 0.275 122 N C 0.591 175.920 175.510 -0.301 0.000 1.186 122 N CA -0.837 51.964 53.050 -0.415 0.000 0.978 122 N CB 0.902 39.259 38.487 -0.218 0.000 1.184 122 N HN -0.000 nan 8.380 nan 0.000 0.487 123 Y N -0.211 120.005 120.300 -0.139 0.000 2.224 123 Y HA -0.139 4.410 4.550 -0.000 0.000 0.289 123 Y C 1.472 177.337 175.900 -0.057 0.000 1.146 123 Y CA 1.204 59.257 58.100 -0.077 0.000 1.182 123 Y CB -0.349 38.089 38.460 -0.036 0.000 0.983 123 Y HN 0.639 nan 8.280 nan 0.000 0.524 124 D N -0.533 119.928 120.400 0.101 0.000 2.092 124 D HA -0.168 4.471 4.640 -0.000 0.000 0.193 124 D C 2.296 178.602 176.300 0.010 0.000 0.994 124 D CA 1.302 55.332 54.000 0.050 0.000 0.828 124 D CB -0.134 40.687 40.800 0.036 0.000 0.963 124 D HN 0.013 nan 8.370 nan 0.000 0.450 125 R N 0.073 120.564 120.500 -0.016 0.000 2.082 125 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 125 R C 1.975 178.229 176.300 -0.076 0.000 1.136 125 R CA 0.990 57.068 56.100 -0.036 0.000 0.935 125 R CB -0.879 29.414 30.300 -0.013 0.000 0.842 125 R HN 0.109 nan 8.270 nan 0.000 0.430 126 L N 1.135 122.318 121.223 -0.068 0.000 2.131 126 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 126 L C 1.881 178.738 176.870 -0.023 0.000 1.092 126 L CA 1.782 56.588 54.840 -0.056 0.000 0.759 126 L CB -0.686 41.365 42.059 -0.015 0.000 0.903 126 L HN 0.343 nan 8.230 nan 0.000 0.435 127 E N -1.476 118.730 120.200 0.010 0.000 2.112 127 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 127 E C 2.080 178.666 176.600 -0.023 0.000 0.979 127 E CA 0.608 57.014 56.400 0.010 0.000 0.814 127 E CB -0.005 29.711 29.700 0.028 0.000 0.762 127 E HN 0.583 nan 8.360 nan 0.000 0.460 128 Q N 0.319 120.097 119.800 -0.036 0.000 2.061 128 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 128 Q C 2.090 178.043 176.000 -0.078 0.000 0.984 128 Q CA 1.145 56.920 55.803 -0.048 0.000 0.846 128 Q CB -0.080 28.628 28.738 -0.051 0.000 0.902 128 Q HN 0.159 nan 8.270 nan 0.000 0.421 129 L N 0.183 121.330 121.223 -0.127 0.000 2.093 129 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 129 L C 2.217 179.010 176.870 -0.128 0.000 1.085 129 L CA 1.721 56.451 54.840 -0.182 0.000 0.755 129 L CB -0.876 40.969 42.059 -0.357 0.000 0.904 129 L HN 0.176 nan 8.230 nan 0.000 0.435 130 A N -0.980 121.788 122.820 -0.087 0.000 2.066 130 A HA 0.246 4.566 4.320 -0.000 0.000 0.218 130 A C 1.846 179.407 177.584 -0.039 0.000 1.157 130 A CA 0.920 52.925 52.037 -0.052 0.000 0.670 130 A CB -0.798 18.190 19.000 -0.020 0.000 0.804 130 A HN 0.534 nan 8.150 nan 0.000 0.453 131 G N -1.262 107.515 108.800 -0.039 0.000 2.176 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 131 G C -0.128 174.761 174.900 -0.018 0.000 1.024 131 G CA 0.423 45.506 45.100 -0.028 0.000 0.755 131 G HN 0.618 nan 8.290 nan 0.000 0.507 132 N N -1.155 117.537 118.700 -0.014 0.000 2.598 132 N HA 0.506 5.245 4.740 -0.000 0.000 0.263 132 N C -0.056 175.453 175.510 -0.002 0.000 1.254 132 N CA -0.643 52.403 53.050 -0.008 0.000 0.863 132 N CB 1.630 40.113 38.487 -0.006 0.000 1.586 132 N HN 0.095 nan 8.380 nan 0.000 0.491 133 L N 1.564 122.784 121.223 -0.005 0.000 2.431 133 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 133 L C 2.037 178.900 176.870 -0.011 0.000 1.098 133 L CA -0.597 54.239 54.840 -0.007 0.000 0.800 133 L CB 0.839 42.889 42.059 -0.015 0.000 1.210 133 L HN 0.464 nan 8.230 nan 0.000 0.465 134 R N 0.325 120.806 120.500 -0.030 0.000 2.096 134 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 134 R C 1.788 178.065 176.300 -0.038 0.000 1.127 134 R CA 1.276 57.349 56.100 -0.045 0.000 0.968 134 R CB -0.051 30.172 30.300 -0.128 0.000 0.861 134 R HN 0.604 nan 8.270 nan 0.000 0.440 135 E N 0.209 120.385 120.200 -0.040 0.000 2.331 135 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 135 E C 0.419 177.008 176.600 -0.019 0.000 1.008 135 E CA 1.155 57.537 56.400 -0.030 0.000 0.843 135 E CB -0.316 29.367 29.700 -0.027 0.000 0.761 135 E HN 0.504 nan 8.360 nan 0.000 0.507 136 N N -0.115 118.577 118.700 -0.014 0.000 2.177 136 N HA 0.243 4.983 4.740 -0.000 0.000 0.218 136 N C -0.347 175.160 175.510 -0.005 0.000 1.182 136 N CA -0.137 52.908 53.050 -0.009 0.000 0.882 136 N CB 0.895 39.377 38.487 -0.009 0.000 1.052 136 N HN 0.018 nan 8.380 nan 0.000 0.519 137 I N 1.440 122.009 120.570 -0.002 0.000 2.354 137 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 137 I C 0.017 176.137 176.117 0.005 0.000 0.989 137 I CA -0.822 60.481 61.300 0.005 0.000 1.188 137 I CB 1.106 39.116 38.000 0.017 0.000 1.342 137 I HN -0.014 nan 8.210 nan 0.000 0.457 138 E N 6.626 126.828 120.200 0.004 0.000 2.415 138 E HA 0.335 4.685 4.350 -0.000 0.000 0.262 138 E C -0.624 175.980 176.600 0.005 0.000 1.038 138 E CA 0.075 56.476 56.400 0.001 0.000 0.921 138 E CB 1.100 30.799 29.700 -0.000 0.000 0.950 138 E HN 0.421 nan 8.360 nan 0.000 0.438 139 L N 0.451 121.674 121.223 -0.000 0.000 2.370 139 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 139 L C 0.445 177.304 176.870 -0.019 0.000 1.002 139 L CA -0.568 54.271 54.840 -0.002 0.000 0.818 139 L CB 2.245 44.303 42.059 -0.001 0.000 1.325 139 L HN 0.725 nan 8.230 nan 0.000 0.418 140 G N 0.862 109.644 108.800 -0.029 0.000 2.356 140 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.288 140 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.288 140 G C -0.362 174.514 174.900 -0.039 0.000 1.302 140 G CA -0.221 44.849 45.100 -0.051 0.000 0.887 140 G HN 0.600 nan 8.290 nan 0.000 0.521 141 N N -0.488 118.186 118.700 -0.042 0.000 2.171 141 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 141 N C 2.287 177.795 175.510 -0.003 0.000 1.021 141 N CA 1.853 54.895 53.050 -0.013 0.000 0.854 141 N CB -0.201 38.274 38.487 -0.020 0.000 0.994 141 N HN 0.664 nan 8.380 nan 0.000 0.426 142 G N 1.573 110.367 108.800 -0.011 0.000 2.433 142 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 142 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 142 G C -0.819 174.082 174.900 0.002 0.000 1.186 142 G CA 0.390 45.486 45.100 -0.006 0.000 0.779 142 G HN 0.352 nan 8.290 nan 0.000 0.543 143 P HA -0.132 nan 4.420 nan 0.000 0.216 143 P C 1.964 179.274 177.300 0.016 0.000 1.154 143 P CA 0.762 63.867 63.100 0.008 0.000 0.865 143 P CB -0.065 31.639 31.700 0.007 0.000 0.789 144 L N -0.349 120.889 121.223 0.026 0.000 2.109 144 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 144 L C 2.255 179.145 176.870 0.033 0.000 1.086 144 L CA 1.832 56.700 54.840 0.047 0.000 0.760 144 L CB -1.301 40.813 42.059 0.092 0.000 0.910 144 L HN -0.155 nan 8.230 nan 0.000 0.437 145 E N 0.263 120.476 120.200 0.021 0.000 2.058 145 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 145 E C 1.969 178.572 176.600 0.004 0.000 0.997 145 E CA 2.091 58.495 56.400 0.007 0.000 0.801 145 E CB -0.212 29.492 29.700 0.007 0.000 0.746 145 E HN 0.637 nan 8.360 nan 0.000 0.450 146 E N 0.014 120.219 120.200 0.009 0.000 2.077 146 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 146 E C 2.129 178.726 176.600 -0.004 0.000 0.989 146 E CA 0.915 57.323 56.400 0.012 0.000 0.800 146 E CB -0.283 29.424 29.700 0.012 0.000 0.746 146 E HN 0.412 nan 8.360 nan 0.000 0.452 147 A N 1.400 124.209 122.820 -0.018 0.000 1.908 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 147 A C 2.207 179.737 177.584 -0.089 0.000 1.181 147 A CA 1.294 53.297 52.037 -0.057 0.000 0.627 147 A CB -0.685 18.293 19.000 -0.038 0.000 0.818 147 A HN 0.161 nan 8.150 nan 0.000 0.445 148 I N -0.351 120.185 120.570 -0.056 0.000 2.286 148 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 148 I C 2.577 178.651 176.117 -0.071 0.000 1.115 148 I CA 1.417 62.676 61.300 -0.067 0.000 1.392 148 I CB -0.220 37.752 38.000 -0.045 0.000 1.065 148 I HN 0.225 nan 8.210 nan 0.000 0.418 149 S N 0.624 116.294 115.700 -0.051 0.000 2.387 149 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 149 S C 2.263 176.887 174.600 0.041 0.000 1.026 149 S CA 1.103 59.270 58.200 -0.054 0.000 0.972 149 S CB -0.238 63.007 63.200 0.074 0.000 0.814 149 S HN 0.518 nan 8.310 nan 0.000 0.477 150 A N 1.634 124.482 122.820 0.047 0.000 1.877 150 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 150 A C 2.025 179.594 177.584 -0.025 0.000 1.186 150 A CA 1.192 53.261 52.037 0.054 0.000 0.620 150 A CB -0.768 18.217 19.000 -0.025 0.000 0.822 150 A HN 0.359 nan 8.150 nan 0.000 0.443 151 L N -1.748 119.361 121.223 -0.191 0.000 2.012 151 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 151 L C 2.370 179.223 176.870 -0.028 0.000 1.073 151 L CA 2.091 56.726 54.840 -0.341 0.000 0.748 151 L CB -1.345 40.331 42.059 -0.638 0.000 0.891 151 L HN 0.594 nan 8.230 nan 0.000 0.431 152 Y N -1.242 118.982 120.300 -0.128 0.000 2.097 152 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 152 Y C 2.318 178.160 175.900 -0.098 0.000 1.152 152 Y CA 1.772 59.785 58.100 -0.145 0.000 1.136 152 Y CB -0.360 37.865 38.460 -0.392 0.000 0.975 152 Y HN 0.182 nan 8.280 nan 0.000 0.498 153 Y N -1.521 118.886 120.300 0.177 0.000 2.616 153 Y HA -0.150 4.400 4.550 -0.000 0.000 0.296 153 Y C 2.021 177.941 175.900 0.032 0.000 1.154 153 Y CA 0.374 58.534 58.100 0.099 0.000 1.325 153 Y CB -1.205 37.328 38.460 0.122 0.000 1.007 153 Y HN 0.309 nan 8.280 nan 0.000 0.542 154 Y N 0.642 120.956 120.300 0.024 0.000 2.207 154 Y HA -0.306 4.244 4.550 -0.000 0.000 0.287 154 Y C 2.370 178.230 175.900 -0.067 0.000 1.156 154 Y CA 1.528 59.590 58.100 -0.063 0.000 1.182 154 Y CB -0.410 37.944 38.460 -0.177 0.000 0.979 154 Y HN 0.055 nan 8.280 nan 0.000 0.521 155 S N -0.889 114.799 115.700 -0.021 0.000 2.353 155 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 155 S C 1.662 176.211 174.600 -0.086 0.000 1.035 155 S CA 1.975 60.148 58.200 -0.045 0.000 1.025 155 S CB -1.177 61.950 63.200 -0.121 0.000 0.902 155 S HN 0.649 nan 8.310 nan 0.000 0.440 156 T N -0.715 113.825 114.554 -0.022 0.000 3.380 156 T HA 0.479 4.829 4.350 -0.000 0.000 0.250 156 T C 1.343 176.025 174.700 -0.030 0.000 1.082 156 T CA 0.395 62.500 62.100 0.008 0.000 0.968 156 T CB -0.278 68.659 68.868 0.115 0.000 1.027 156 T HN 0.637 nan 8.240 nan 0.000 0.575 157 G N 0.747 109.482 108.800 -0.109 0.000 2.196 157 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 157 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 157 G C 1.025 175.885 174.900 -0.066 0.000 0.975 157 G CA 0.059 45.081 45.100 -0.130 0.000 0.648 157 G HN 0.869 nan 8.290 nan 0.000 0.538 158 G N -1.052 107.741 108.800 -0.012 0.000 2.712 158 G HA2 0.350 4.309 3.960 -0.000 0.000 0.212 158 G HA3 0.350 4.309 3.960 -0.000 0.000 0.212 158 G C 0.594 175.514 174.900 0.033 0.000 1.142 158 G CA 1.418 46.507 45.100 -0.018 0.000 0.789 158 G HN 0.688 nan 8.290 nan 0.000 0.535 159 T N 1.355 115.964 114.554 0.093 0.000 2.779 159 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 159 T C -0.576 174.214 174.700 0.151 0.000 0.987 159 T CA -0.559 61.623 62.100 0.137 0.000 0.966 159 T CB 2.097 71.092 68.868 0.212 0.000 0.933 159 T HN -0.060 nan 8.240 nan 0.000 0.442 160 Q N 2.075 121.928 119.800 0.089 0.000 2.312 160 Q HA 0.320 4.660 4.340 -0.000 0.000 0.236 160 Q C 1.256 177.314 176.000 0.097 0.000 0.965 160 Q CA -0.980 54.871 55.803 0.080 0.000 0.894 160 Q CB 0.420 29.177 28.738 0.031 0.000 1.225 160 Q HN 0.407 nan 8.270 nan 0.000 0.478 161 L N 2.484 123.763 121.223 0.094 0.000 1.989 161 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 161 L C -0.897 175.931 176.870 -0.070 0.000 1.071 161 L CA 2.366 57.217 54.840 0.019 0.000 0.749 161 L CB -1.737 40.321 42.059 -0.002 0.000 0.890 161 L HN 0.524 nan 8.230 nan 0.000 0.431 162 P HA -0.111 nan 4.420 nan 0.000 0.217 162 P C 1.474 178.740 177.300 -0.057 0.000 1.148 162 P CA 1.570 64.631 63.100 -0.065 0.000 0.828 162 P CB -0.012 31.661 31.700 -0.044 0.000 0.783 163 T N -0.422 114.105 114.554 -0.044 0.000 2.896 163 T HA -0.028 4.321 4.350 -0.000 0.000 0.263 163 T C 1.650 176.288 174.700 -0.104 0.000 1.050 163 T CA 0.428 62.499 62.100 -0.048 0.000 1.140 163 T CB -0.731 68.126 68.868 -0.017 0.000 0.877 163 T HN 0.036 nan 8.240 nan 0.000 0.457 164 L N 1.398 122.530 121.223 -0.151 0.000 2.017 164 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 164 L C 2.705 179.415 176.870 -0.266 0.000 1.073 164 L CA 2.149 56.789 54.840 -0.335 0.000 0.745 164 L CB -1.111 40.670 42.059 -0.462 0.000 0.894 164 L HN 0.287 nan 8.230 nan 0.000 0.432 165 A N -0.198 122.559 122.820 -0.104 0.000 1.930 165 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 165 A C 2.418 180.037 177.584 0.059 0.000 1.175 165 A CA 1.520 53.581 52.037 0.040 0.000 0.627 165 A CB -0.596 18.364 19.000 -0.066 0.000 0.815 165 A HN 0.462 nan 8.150 nan 0.000 0.443 166 R N -0.082 120.415 120.500 -0.006 0.000 2.073 166 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 166 R C 2.282 178.593 176.300 0.018 0.000 1.134 166 R CA 1.801 57.909 56.100 0.012 0.000 0.952 166 R CB -0.277 30.017 30.300 -0.010 0.000 0.850 166 R HN 0.504 nan 8.270 nan 0.000 0.433 167 S N 0.179 115.845 115.700 -0.057 0.000 2.399 167 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 167 S C 1.503 176.078 174.600 -0.041 0.000 1.022 167 S CA 0.997 59.135 58.200 -0.103 0.000 0.983 167 S CB -0.254 62.798 63.200 -0.245 0.000 0.803 167 S HN 0.228 nan 8.310 nan 0.000 0.480 168 F N 1.567 121.517 119.950 -0.000 0.000 2.146 168 F HA 0.114 4.640 4.527 -0.000 0.000 0.298 168 F C 2.007 177.864 175.800 0.094 0.000 1.096 168 F CA -0.119 57.920 58.000 0.065 0.000 1.275 168 F CB -0.710 38.386 39.000 0.160 0.000 1.008 168 F HN 0.138 nan 8.300 nan 0.000 0.480 169 I N -0.466 120.278 120.570 0.289 0.000 2.264 169 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 169 I C 2.295 178.544 176.117 0.220 0.000 1.111 169 I CA 1.332 62.785 61.300 0.255 0.000 1.382 169 I CB -0.396 37.725 38.000 0.202 0.000 1.060 169 I HN 0.074 nan 8.210 nan 0.000 0.418 170 I N -0.169 120.493 120.570 0.154 0.000 2.163 170 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 170 I C 2.670 178.874 176.117 0.146 0.000 1.081 170 I CA 1.312 62.683 61.300 0.119 0.000 1.353 170 I CB -0.416 37.626 38.000 0.069 0.000 1.054 170 I HN 0.318 nan 8.210 nan 0.000 0.407 171 C N 0.724 120.120 119.300 0.161 0.000 2.413 171 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 171 C C 2.735 177.848 174.990 0.204 0.000 1.265 171 C CA 0.682 59.809 59.018 0.183 0.000 1.752 171 C CB -0.906 26.950 27.740 0.193 0.000 1.998 171 C HN 0.434 nan 8.230 nan 0.000 0.489 172 I N 0.299 121.007 120.570 0.230 0.000 2.252 172 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 172 I C 2.650 178.887 176.117 0.201 0.000 1.102 172 I CA 1.473 62.899 61.300 0.210 0.000 1.385 172 I CB -0.530 37.576 38.000 0.177 0.000 1.064 172 I HN 0.444 nan 8.210 nan 0.000 0.414 173 Q N 0.095 120.034 119.800 0.231 0.000 2.123 173 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 173 Q C 2.263 178.340 176.000 0.128 0.000 0.966 173 Q CA 1.292 57.208 55.803 0.189 0.000 0.845 173 Q CB -0.056 28.777 28.738 0.160 0.000 0.907 173 Q HN 0.521 nan 8.270 nan 0.000 0.439 174 M N -0.480 119.203 119.600 0.138 0.000 2.492 174 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 174 M C 1.515 177.930 176.300 0.192 0.000 1.090 174 M CA 1.052 56.449 55.300 0.162 0.000 1.110 174 M CB 0.221 32.911 32.600 0.151 0.000 1.407 174 M HN 0.217 nan 8.290 nan 0.000 0.470 175 I N -1.800 118.845 120.570 0.124 0.000 3.341 175 I HA -0.039 4.131 4.170 -0.000 0.000 0.243 175 I C 2.250 178.294 176.117 -0.121 0.000 1.094 175 I CA 0.304 61.628 61.300 0.039 0.000 1.507 175 I CB -0.302 37.781 38.000 0.139 0.000 1.441 175 I HN 0.006 nan 8.210 nan 0.000 0.465 176 S N 0.848 116.466 115.700 -0.137 0.000 2.356 176 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 176 S C 1.818 176.020 174.600 -0.664 0.000 1.032 176 S CA 1.359 59.312 58.200 -0.413 0.000 1.005 176 S CB -0.229 62.781 63.200 -0.317 0.000 0.867 176 S HN 0.355 nan 8.310 nan 0.000 0.449 177 E N 1.359 121.379 120.200 -0.300 0.000 2.158 177 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 177 E C 2.331 178.936 176.600 0.008 0.000 0.982 177 E CA 0.820 57.132 56.400 -0.145 0.000 0.823 177 E CB -0.527 29.242 29.700 0.116 0.000 0.766 177 E HN 0.463 nan 8.360 nan 0.000 0.468 178 A N 1.785 124.603 122.820 -0.003 0.000 1.883 178 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 178 A C 2.441 179.987 177.584 -0.063 0.000 1.186 178 A CA 2.181 54.235 52.037 0.029 0.000 0.624 178 A CB -0.637 18.395 19.000 0.053 0.000 0.822 178 A HN 0.264 nan 8.150 nan 0.000 0.444 179 A N -0.899 121.806 122.820 -0.193 0.000 1.933 179 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 179 A C 1.916 179.423 177.584 -0.127 0.000 1.175 179 A CA 1.682 53.596 52.037 -0.205 0.000 0.628 179 A CB -1.005 17.834 19.000 -0.269 0.000 0.814 179 A HN 0.785 nan 8.150 nan 0.000 0.444 180 H N -3.114 115.780 119.070 -0.293 0.000 2.423 180 H HA 0.083 4.639 4.556 -0.000 0.000 0.297 180 H C -0.529 174.500 175.328 -0.499 0.000 1.075 180 H CA 0.455 56.189 56.048 -0.523 0.000 1.342 180 H CB 0.092 29.224 29.762 -1.050 0.000 1.395 180 H HN 0.481 nan 8.280 nan 0.000 0.530 181 F N -0.061 119.949 119.950 0.099 0.000 2.562 181 F HA 0.165 4.692 4.527 -0.000 0.000 0.319 181 F C 0.509 176.374 175.800 0.109 0.000 1.154 181 F CA -0.784 57.300 58.000 0.141 0.000 0.931 181 F CB 2.062 41.172 39.000 0.184 0.000 1.198 181 F HN -0.192 nan 8.300 nan 0.000 0.444 182 Q N 1.356 121.311 119.800 0.258 0.000 2.135 182 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 182 Q C 1.705 177.830 176.000 0.209 0.000 0.981 182 Q CA 1.815 57.724 55.803 0.176 0.000 0.856 182 Q CB -0.294 28.529 28.738 0.142 0.000 0.902 182 Q HN 0.797 nan 8.270 nan 0.000 0.425 183 Y N 0.541 120.942 120.300 0.168 0.000 2.165 183 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 183 Y C 1.733 177.679 175.900 0.077 0.000 1.155 183 Y CA 1.506 59.666 58.100 0.101 0.000 1.164 183 Y CB 0.013 38.516 38.460 0.072 0.000 0.978 183 Y HN 0.063 nan 8.280 nan 0.000 0.513 184 I N -0.149 120.556 120.570 0.226 0.000 2.353 184 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 184 I C 2.461 178.618 176.117 0.067 0.000 1.119 184 I CA 1.456 62.820 61.300 0.107 0.000 1.417 184 I CB -0.410 37.696 38.000 0.177 0.000 1.078 184 I HN 0.315 nan 8.210 nan 0.000 0.421 185 E N 1.292 121.559 120.200 0.112 0.000 2.085 185 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 185 E C 2.242 178.898 176.600 0.094 0.000 0.994 185 E CA 1.475 57.953 56.400 0.129 0.000 0.801 185 E CB -0.188 29.555 29.700 0.072 0.000 0.743 185 E HN 0.508 nan 8.360 nan 0.000 0.453 186 G N 0.977 109.775 108.800 -0.003 0.000 2.440 186 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 186 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 186 G C 1.410 176.246 174.900 -0.105 0.000 1.154 186 G CA 0.748 45.809 45.100 -0.064 0.000 0.767 186 G HN 0.267 nan 8.290 nan 0.000 0.552 187 E N -0.129 119.962 120.200 -0.181 0.000 2.085 187 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 187 E C 2.671 179.225 176.600 -0.077 0.000 0.994 187 E CA 0.972 57.282 56.400 -0.151 0.000 0.801 187 E CB -0.195 29.402 29.700 -0.172 0.000 0.743 187 E HN 0.312 nan 8.360 nan 0.000 0.453 188 M N 0.180 119.751 119.600 -0.048 0.000 2.132 188 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 188 M C 2.144 178.348 176.300 -0.160 0.000 1.065 188 M CA 1.332 56.561 55.300 -0.119 0.000 1.122 188 M CB -0.955 31.576 32.600 -0.114 0.000 1.365 188 M HN 0.002 nan 8.290 nan 0.000 0.411 189 R N -0.509 119.973 120.500 -0.030 0.000 2.105 189 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 189 R C 2.250 178.511 176.300 -0.065 0.000 1.135 189 R CA 1.884 57.980 56.100 -0.008 0.000 0.967 189 R CB -0.752 29.588 30.300 0.066 0.000 0.861 189 R HN 0.367 nan 8.270 nan 0.000 0.442 190 T N 0.360 114.887 114.554 -0.045 0.000 2.746 190 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 190 T C 1.739 176.441 174.700 0.003 0.000 1.039 190 T CA 1.224 63.321 62.100 -0.005 0.000 1.142 190 T CB -0.121 68.776 68.868 0.049 0.000 0.866 190 T HN 0.253 nan 8.240 nan 0.000 0.444 191 R N 0.317 120.801 120.500 -0.027 0.000 2.083 191 R HA 0.007 4.347 4.340 -0.000 0.000 0.237 191 R C 2.416 178.684 176.300 -0.054 0.000 1.137 191 R CA 1.348 57.434 56.100 -0.023 0.000 0.951 191 R CB -0.445 29.820 30.300 -0.058 0.000 0.851 191 R HN 0.409 nan 8.270 nan 0.000 0.434 192 I N -0.174 120.329 120.570 -0.112 0.000 2.286 192 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 192 I C 2.673 178.705 176.117 -0.142 0.000 1.104 192 I CA 0.919 62.152 61.300 -0.112 0.000 1.397 192 I CB -0.296 37.629 38.000 -0.125 0.000 1.072 192 I HN 0.152 nan 8.210 nan 0.000 0.417 193 R N 0.606 120.961 120.500 -0.241 0.000 2.096 193 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 193 R C 1.575 177.523 176.300 -0.586 0.000 1.139 193 R CA 2.031 57.845 56.100 -0.476 0.000 0.952 193 R CB -0.134 29.708 30.300 -0.764 0.000 0.854 193 R HN 0.314 nan 8.270 nan 0.000 0.436 194 Y N -0.356 119.932 120.300 -0.020 0.000 2.485 194 Y HA 0.189 4.739 4.550 -0.000 0.000 0.260 194 Y C 0.328 176.214 175.900 -0.024 0.000 1.173 194 Y CA -0.363 57.725 58.100 -0.020 0.000 1.252 194 Y CB -0.137 38.311 38.460 -0.021 0.000 1.123 194 Y HN 0.168 nan 8.280 nan 0.000 0.524 195 N N 1.128 119.849 118.700 0.034 0.000 2.716 195 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 195 N C -0.525 175.003 175.510 0.031 0.000 1.033 195 N CA 0.238 53.295 53.050 0.013 0.000 0.727 195 N CB -0.575 37.915 38.487 0.004 0.000 0.950 195 N HN 0.127 nan 8.380 nan 0.000 0.541 196 R N 0.652 121.181 120.500 0.050 0.000 2.532 196 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 196 R C 0.434 176.739 176.300 0.007 0.000 1.032 196 R CA -0.474 55.647 56.100 0.036 0.000 1.089 196 R CB 0.848 31.183 30.300 0.059 0.000 1.098 196 R HN 0.357 nan 8.270 nan 0.000 0.526 197 R N 0.732 121.234 120.500 0.002 0.000 2.514 197 R HA 0.550 4.890 4.340 -0.000 0.000 0.296 197 R C -1.668 174.630 176.300 -0.004 0.000 1.012 197 R CA -0.297 55.800 56.100 -0.005 0.000 0.897 197 R CB 1.078 31.375 30.300 -0.005 0.000 1.184 197 R HN 0.877 nan 8.270 nan 0.000 0.440 198 S N 2.230 117.926 115.700 -0.007 0.000 2.543 198 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 198 S C -0.662 173.933 174.600 -0.009 0.000 1.149 198 S CA -0.873 57.323 58.200 -0.007 0.000 0.866 198 S CB 1.462 64.658 63.200 -0.007 0.000 1.111 198 S HN 0.793 nan 8.310 nan 0.000 0.457 199 A N 2.388 125.203 122.820 -0.009 0.000 2.406 199 A HA 0.643 4.963 4.320 -0.000 0.000 0.243 199 A C -2.232 175.344 177.584 -0.013 0.000 1.082 199 A CA -1.172 50.859 52.037 -0.010 0.000 0.786 199 A CB -0.800 18.194 19.000 -0.011 0.000 1.029 199 A HN 0.708 nan 8.150 nan 0.000 0.495 200 P HA 0.146 nan 4.420 nan 0.000 0.271 200 P C -0.845 176.445 177.300 -0.017 0.000 1.220 200 P CA -0.067 63.022 63.100 -0.018 0.000 0.768 200 P CB 0.405 32.088 31.700 -0.028 0.000 0.848 201 D N 4.072 124.469 120.400 -0.006 0.000 2.371 201 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 201 D C -1.742 174.554 176.300 -0.007 0.000 1.218 201 D CA -1.717 52.282 54.000 -0.003 0.000 0.945 201 D CB -0.688 40.118 40.800 0.009 0.000 1.137 201 D HN 0.106 nan 8.370 nan 0.000 0.464 202 P HA -0.218 nan 4.420 nan 0.000 0.217 202 P C 1.280 178.560 177.300 -0.032 0.000 1.148 202 P CA 1.952 65.039 63.100 -0.022 0.000 0.828 202 P CB -0.119 31.572 31.700 -0.016 0.000 0.783 203 S N -1.470 114.218 115.700 -0.020 0.000 2.383 203 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 203 S C 1.982 176.542 174.600 -0.065 0.000 1.026 203 S CA 1.348 59.509 58.200 -0.066 0.000 0.981 203 S CB -1.712 61.452 63.200 -0.060 0.000 0.818 203 S HN -0.028 nan 8.310 nan 0.000 0.472 204 V N 2.254 122.180 119.914 0.020 0.000 2.261 204 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 204 V C 2.461 178.497 176.094 -0.096 0.000 1.047 204 V CA 1.929 64.224 62.300 -0.010 0.000 1.015 204 V CB -0.787 31.046 31.823 0.016 0.000 0.642 204 V HN 0.443 nan 8.190 nan 0.000 0.446 205 I N 0.899 121.418 120.570 -0.085 0.000 2.226 205 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 205 I C 2.708 178.769 176.117 -0.094 0.000 1.100 205 I CA 2.019 63.252 61.300 -0.112 0.000 1.374 205 I CB -0.681 37.261 38.000 -0.097 0.000 1.057 205 I HN 0.515 nan 8.210 nan 0.000 0.413 206 T N -0.729 113.778 114.554 -0.078 0.000 2.821 206 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 206 T C 1.888 176.549 174.700 -0.065 0.000 1.046 206 T CA 0.818 62.887 62.100 -0.052 0.000 1.139 206 T CB -0.670 68.174 68.868 -0.040 0.000 0.871 206 T HN 0.244 nan 8.240 nan 0.000 0.454 207 L N 0.741 121.857 121.223 -0.179 0.000 2.046 207 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 207 L C 3.037 179.824 176.870 -0.138 0.000 1.077 207 L CA 1.727 56.365 54.840 -0.336 0.000 0.747 207 L CB -0.578 40.971 42.059 -0.849 0.000 0.896 207 L HN 0.361 nan 8.230 nan 0.000 0.432 208 E N -0.016 120.138 120.200 -0.077 0.000 2.051 208 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 208 E C 1.913 178.680 176.600 0.279 0.000 0.991 208 E CA 1.286 57.789 56.400 0.173 0.000 0.799 208 E CB -0.134 29.572 29.700 0.010 0.000 0.748 208 E HN 0.453 nan 8.360 nan 0.000 0.449 209 N N 0.271 119.052 118.700 0.135 0.000 2.223 209 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 209 N C 1.468 177.104 175.510 0.209 0.000 1.016 209 N CA 0.882 54.028 53.050 0.160 0.000 0.863 209 N CB -0.064 38.463 38.487 0.067 0.000 0.983 209 N HN -0.053 nan 8.380 nan 0.000 0.429 210 S N -0.538 115.288 115.700 0.211 0.000 2.575 210 S HA 0.017 4.487 4.470 -0.000 0.000 0.215 210 S C 1.211 175.998 174.600 0.312 0.000 0.966 210 S CA -0.537 57.785 58.200 0.205 0.000 0.911 210 S CB 0.012 63.297 63.200 0.142 0.000 0.780 210 S HN 0.465 nan 8.310 nan 0.000 0.514 211 W N 3.100 124.573 121.300 0.289 0.000 2.318 211 W HA -0.176 4.484 4.660 -0.000 0.000 0.313 211 W C 2.138 178.704 176.519 0.078 0.000 1.221 211 W CA 1.620 59.125 57.345 0.265 0.000 1.266 211 W CB -0.954 28.678 29.460 0.287 0.000 1.150 211 W HN 0.290 nan 8.180 nan 0.000 0.496 212 G N -0.201 108.650 108.800 0.084 0.000 2.418 212 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 212 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 212 G C 1.597 176.389 174.900 -0.180 0.000 1.158 212 G CA 1.124 46.135 45.100 -0.148 0.000 0.771 212 G HN 0.331 nan 8.290 nan 0.000 0.545 213 R N -0.177 120.276 120.500 -0.078 0.000 2.090 213 R HA 0.172 4.511 4.340 -0.000 0.000 0.228 213 R C 2.532 178.719 176.300 -0.188 0.000 1.110 213 R CA 0.630 56.661 56.100 -0.115 0.000 0.973 213 R CB -0.331 29.936 30.300 -0.055 0.000 0.869 213 R HN 0.369 nan 8.270 nan 0.000 0.440 214 L N 0.073 121.214 121.223 -0.137 0.000 2.046 214 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 214 L C 2.430 179.139 176.870 -0.270 0.000 1.077 214 L CA 1.471 56.217 54.840 -0.155 0.000 0.747 214 L CB -0.426 41.653 42.059 0.035 0.000 0.896 214 L HN 0.224 nan 8.230 nan 0.000 0.432 215 S N -0.690 114.785 115.700 -0.375 0.000 2.359 215 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 215 S C 1.991 176.391 174.600 -0.334 0.000 1.035 215 S CA 1.995 59.939 58.200 -0.426 0.000 1.018 215 S CB -0.386 62.415 63.200 -0.665 0.000 0.876 215 S HN 0.481 nan 8.310 nan 0.000 0.448 216 T N 2.248 116.616 114.554 -0.309 0.000 2.777 216 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 216 T C 2.166 176.686 174.700 -0.299 0.000 1.040 216 T CA 1.126 63.069 62.100 -0.263 0.000 1.141 216 T CB -0.506 68.235 68.868 -0.211 0.000 0.868 216 T HN 0.450 nan 8.240 nan 0.000 0.444 217 A N 1.186 123.757 122.820 -0.415 0.000 1.902 217 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 217 A C 2.299 179.493 177.584 -0.650 0.000 1.181 217 A CA 1.134 52.779 52.037 -0.653 0.000 0.623 217 A CB -0.790 17.551 19.000 -1.098 0.000 0.818 217 A HN 0.504 nan 8.150 nan 0.000 0.443 218 I N -0.733 119.554 120.570 -0.471 0.000 2.142 218 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 218 I C 2.739 178.804 176.117 -0.086 0.000 1.078 218 I CA 1.651 62.853 61.300 -0.162 0.000 1.343 218 I CB -0.417 37.543 38.000 -0.067 0.000 1.046 218 I HN 0.415 nan 8.210 nan 0.000 0.405 219 Q N 0.060 119.779 119.800 -0.136 0.000 2.291 219 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 219 Q C 1.525 177.468 176.000 -0.095 0.000 0.970 219 Q CA 1.006 56.743 55.803 -0.110 0.000 0.876 219 Q CB 0.053 28.671 28.738 -0.199 0.000 0.935 219 Q HN 0.333 nan 8.270 nan 0.000 0.455 220 E N 0.369 120.496 120.200 -0.122 0.000 2.479 220 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 220 E C -0.201 176.374 176.600 -0.041 0.000 1.049 220 E CA -0.146 56.200 56.400 -0.090 0.000 0.870 220 E CB 0.438 30.068 29.700 -0.118 0.000 0.944 220 E HN 0.228 nan 8.360 nan 0.000 0.492 221 S N -0.433 115.263 115.700 -0.007 0.000 2.593 221 S HA 0.057 4.527 4.470 -0.000 0.000 0.269 221 S C 0.292 174.937 174.600 0.076 0.000 1.334 221 S CA -0.755 57.488 58.200 0.072 0.000 1.015 221 S CB 0.802 64.087 63.200 0.141 0.000 0.912 221 S HN 0.231 nan 8.310 nan 0.000 0.541 222 N N 1.142 119.890 118.700 0.081 0.000 2.558 222 N HA 0.118 4.858 4.740 -0.000 0.000 0.233 222 N C -0.503 175.050 175.510 0.072 0.000 1.038 222 N CA -0.275 52.813 53.050 0.063 0.000 0.934 222 N CB -0.224 38.293 38.487 0.050 0.000 1.175 222 N HN 0.751 nan 8.380 nan 0.000 0.512 223 Q N 1.694 121.556 119.800 0.103 0.000 2.480 223 Q HA -0.256 4.084 4.340 -0.000 0.000 0.265 223 Q C 0.842 176.915 176.000 0.122 0.000 1.072 223 Q CA 0.748 56.634 55.803 0.139 0.000 1.018 223 Q CB -1.557 27.229 28.738 0.080 0.000 1.433 223 Q HN 1.036 nan 8.270 nan 0.000 0.513 224 G N -1.951 106.850 108.800 0.001 0.000 2.254 224 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 224 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 224 G C 0.186 175.029 174.900 -0.095 0.000 1.003 224 G CA -0.114 44.852 45.100 -0.224 0.000 0.622 224 G HN 1.065 nan 8.290 nan 0.000 0.507 225 A N 1.037 123.851 122.820 -0.010 0.000 2.366 225 A HA 0.697 5.017 4.320 -0.000 0.000 0.272 225 A C -0.013 177.679 177.584 0.180 0.000 1.135 225 A CA -0.300 51.735 52.037 -0.003 0.000 0.804 225 A CB 0.171 19.179 19.000 0.012 0.000 1.064 225 A HN 0.506 nan 8.150 nan 0.000 0.499 226 F N 1.296 121.238 119.950 -0.013 0.000 2.389 226 F HA 0.443 4.969 4.527 -0.000 0.000 0.337 226 F C 1.463 177.261 175.800 -0.003 0.000 1.112 226 F CA -0.679 57.304 58.000 -0.027 0.000 1.192 226 F CB 0.878 39.846 39.000 -0.053 0.000 1.185 226 F HN 0.690 nan 8.300 nan 0.000 0.552 227 A N 1.859 124.781 122.820 0.171 0.000 1.929 227 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 227 A C 0.731 178.371 177.584 0.092 0.000 1.176 227 A CA 1.299 53.393 52.037 0.095 0.000 0.628 227 A CB -0.509 18.515 19.000 0.041 0.000 0.816 227 A HN 0.614 nan 8.150 nan 0.000 0.444 228 S N -0.349 115.401 115.700 0.084 0.000 2.536 228 S HA 0.644 5.114 4.470 -0.000 0.000 0.287 228 S C -3.078 171.557 174.600 0.058 0.000 1.101 228 S CA -1.639 56.597 58.200 0.061 0.000 0.950 228 S CB 1.995 65.206 63.200 0.017 0.000 1.056 228 S HN 0.182 nan 8.310 nan 0.000 0.481 229 P HA 0.373 nan 4.420 nan 0.000 0.272 229 P C -0.961 176.275 177.300 -0.107 0.000 1.223 229 P CA -0.367 62.611 63.100 -0.204 0.000 0.784 229 P CB 0.485 31.841 31.700 -0.573 0.000 0.923 230 I N 1.818 122.345 120.570 -0.071 0.000 2.378 230 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 230 I C 0.751 176.828 176.117 -0.066 0.000 0.992 230 I CA -0.760 60.522 61.300 -0.030 0.000 1.154 230 I CB 1.590 39.617 38.000 0.045 0.000 1.315 230 I HN 0.181 nan 8.210 nan 0.000 0.448 231 Q N 6.164 125.937 119.800 -0.045 0.000 2.267 231 Q HA 0.565 4.905 4.340 -0.000 0.000 0.255 231 Q C -0.820 175.199 176.000 0.032 0.000 0.923 231 Q CA -0.235 55.553 55.803 -0.024 0.000 0.925 231 Q CB 2.276 31.004 28.738 -0.016 0.000 1.195 231 Q HN 0.550 nan 8.270 nan 0.000 0.417 232 L N 1.071 122.347 121.223 0.089 0.000 2.235 232 L HA 0.497 4.837 4.340 -0.000 0.000 0.260 232 L C -0.286 176.632 176.870 0.080 0.000 1.025 232 L CA -0.934 53.958 54.840 0.087 0.000 0.836 232 L CB 1.966 44.102 42.059 0.128 0.000 1.395 232 L HN 0.476 nan 8.230 nan 0.000 0.443 233 Q N 0.142 119.952 119.800 0.017 0.000 2.377 233 Q HA 0.499 4.839 4.340 -0.000 0.000 0.271 233 Q C -1.116 174.851 176.000 -0.055 0.000 1.077 233 Q CA -0.818 54.988 55.803 0.006 0.000 0.820 233 Q CB 3.095 31.830 28.738 -0.006 0.000 1.347 233 Q HN 0.420 nan 8.270 nan 0.000 0.444 234 R N 0.480 120.952 120.500 -0.047 0.000 2.546 234 R HA 0.312 4.652 4.340 -0.000 0.000 0.266 234 R C 1.179 177.456 176.300 -0.038 0.000 1.086 234 R CA -0.404 55.641 56.100 -0.092 0.000 1.160 234 R CB 0.679 30.933 30.300 -0.076 0.000 1.138 234 R HN 0.549 nan 8.270 nan 0.000 0.567 235 R N 0.925 121.418 120.500 -0.012 0.000 2.117 235 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 235 R C 1.244 177.547 176.300 0.005 0.000 1.143 235 R CA 1.986 58.097 56.100 0.017 0.000 0.968 235 R CB -0.344 29.978 30.300 0.037 0.000 0.863 235 R HN 0.585 nan 8.270 nan 0.000 0.444 236 N N -0.386 118.315 118.700 0.000 0.000 2.434 236 N HA 0.023 4.763 4.740 -0.000 0.000 0.196 236 N C 0.928 176.440 175.510 0.003 0.000 1.183 236 N CA 0.874 53.925 53.050 0.002 0.000 0.849 236 N CB 0.529 39.018 38.487 0.004 0.000 0.992 236 N HN 0.301 nan 8.380 nan 0.000 0.460 237 G N -0.507 108.293 108.800 0.001 0.000 2.205 237 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 237 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 237 G C 0.155 175.063 174.900 0.014 0.000 0.980 237 G CA 0.516 45.618 45.100 0.004 0.000 0.632 237 G HN 0.837 nan 8.290 nan 0.000 0.533 238 S N 0.758 116.470 115.700 0.021 0.000 2.585 238 S HA 0.639 5.109 4.470 -0.000 0.000 0.273 238 S C 0.444 175.081 174.600 0.063 0.000 1.339 238 S CA -0.461 57.762 58.200 0.039 0.000 1.028 238 S CB 1.857 65.085 63.200 0.046 0.000 0.906 238 S HN 0.346 nan 8.310 nan 0.000 0.528 239 K N 0.796 121.238 120.400 0.071 0.000 2.219 239 K HA 0.408 4.728 4.320 -0.000 0.000 0.258 239 K C -0.896 175.810 176.600 0.178 0.000 1.008 239 K CA -0.108 56.235 56.287 0.093 0.000 0.928 239 K CB 0.330 32.861 32.500 0.052 0.000 0.983 239 K HN 0.746 nan 8.250 nan 0.000 0.484 240 F N -0.172 119.765 119.950 -0.021 0.000 2.605 240 F HA 0.196 4.722 4.527 -0.000 0.000 0.320 240 F C -0.887 174.889 175.800 -0.039 0.000 1.159 240 F CA -0.365 57.624 58.000 -0.019 0.000 0.999 240 F CB 1.634 40.615 39.000 -0.031 0.000 1.258 240 F HN 0.295 nan 8.300 nan 0.000 0.464 241 S N 4.282 119.689 115.700 -0.488 0.000 2.480 241 S HA 0.673 5.143 4.470 -0.000 0.000 0.286 241 S C -0.865 173.300 174.600 -0.724 0.000 1.180 241 S CA -0.629 57.271 58.200 -0.500 0.000 1.075 241 S CB 1.568 64.520 63.200 -0.414 0.000 0.996 241 S HN 0.432 nan 8.310 nan 0.000 0.487 242 V N 4.408 124.011 119.914 -0.519 0.000 2.394 242 V HA 0.312 4.431 4.120 -0.000 0.000 0.282 242 V C -0.606 175.132 176.094 -0.593 0.000 1.031 242 V CA -0.252 61.825 62.300 -0.371 0.000 0.881 242 V CB 0.906 32.720 31.823 -0.016 0.000 0.982 242 V HN 0.987 nan 8.190 nan 0.000 0.451 243 Y N 1.585 121.645 120.300 -0.399 0.000 2.467 243 Y HA 0.357 4.907 4.550 -0.000 0.000 0.259 243 Y C 0.708 176.112 175.900 -0.826 0.000 1.084 243 Y CA -0.368 57.472 58.100 -0.433 0.000 1.275 243 Y CB 0.951 39.247 38.460 -0.274 0.000 1.208 243 Y HN 0.665 nan 8.280 nan 0.000 0.511 244 D N -1.840 118.059 120.400 -0.835 0.000 2.756 244 D HA 0.194 4.834 4.640 -0.000 0.000 0.226 244 D C 0.235 176.101 176.300 -0.725 0.000 1.186 244 D CA -0.306 53.236 54.000 -0.763 0.000 0.845 244 D CB 2.321 42.937 40.800 -0.307 0.000 1.610 244 D HN -0.163 nan 8.370 nan 0.000 0.465 245 V N 2.521 122.167 119.914 -0.446 0.000 2.867 245 V HA -0.150 3.970 4.120 -0.000 0.000 0.260 245 V C 1.714 177.771 176.094 -0.060 0.000 1.099 245 V CA 2.712 64.952 62.300 -0.100 0.000 1.122 245 V CB -0.633 31.122 31.823 -0.114 0.000 0.708 245 V HN 0.697 nan 8.190 nan 0.000 0.490 246 S N 1.524 117.174 115.700 -0.083 0.000 2.368 246 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 246 S C 1.910 176.526 174.600 0.026 0.000 1.030 246 S CA 1.837 60.029 58.200 -0.013 0.000 0.999 246 S CB -0.911 62.277 63.200 -0.019 0.000 0.844 246 S HN 0.846 nan 8.310 nan 0.000 0.459 247 I N -1.071 119.514 120.570 0.025 0.000 2.830 247 I HA 0.141 4.311 4.170 -0.000 0.000 0.263 247 I C 1.968 178.148 176.117 0.106 0.000 1.230 247 I CA 0.887 62.236 61.300 0.082 0.000 1.480 247 I CB -0.446 37.636 38.000 0.137 0.000 1.095 247 I HN 0.180 nan 8.210 nan 0.000 0.455 248 L N 0.678 121.965 121.223 0.105 0.000 2.446 248 L HA 0.109 4.449 4.340 -0.000 0.000 0.219 248 L C 2.454 179.404 176.870 0.134 0.000 1.116 248 L CA 0.483 55.409 54.840 0.143 0.000 0.844 248 L CB -0.275 41.894 42.059 0.183 0.000 0.970 248 L HN 0.249 nan 8.230 nan 0.000 0.457 249 I N 1.173 121.806 120.570 0.105 0.000 2.264 249 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 249 I C -0.339 175.840 176.117 0.104 0.000 1.111 249 I CA 1.224 62.584 61.300 0.099 0.000 1.382 249 I CB -1.205 36.845 38.000 0.084 0.000 1.060 249 I HN 0.272 nan 8.210 nan 0.000 0.418 250 P HA 0.090 nan 4.420 nan 0.000 0.249 250 P C 1.303 178.700 177.300 0.161 0.000 1.229 250 P CA 0.936 64.106 63.100 0.116 0.000 0.788 250 P CB 0.188 31.948 31.700 0.100 0.000 1.072 251 I N -1.071 119.612 120.570 0.187 0.000 3.136 251 I HA 0.170 4.340 4.170 -0.000 0.000 0.262 251 I C 1.365 177.707 176.117 0.375 0.000 1.132 251 I CA -0.135 61.328 61.300 0.271 0.000 1.450 251 I CB 0.370 38.481 38.000 0.185 0.000 1.315 251 I HN -0.163 nan 8.210 nan 0.000 0.460 252 I N 0.721 121.463 120.570 0.285 0.000 2.428 252 I HA 0.353 4.523 4.170 -0.000 0.000 0.296 252 I C 0.857 177.014 176.117 0.067 0.000 0.985 252 I CA -0.013 61.380 61.300 0.156 0.000 1.260 252 I CB 1.826 39.894 38.000 0.113 0.000 1.389 252 I HN 0.074 nan 8.210 nan 0.000 0.484 253 A N 7.649 130.466 122.820 -0.004 0.000 2.259 253 A HA 0.501 4.821 4.320 -0.000 0.000 0.213 253 A C 0.107 177.699 177.584 0.014 0.000 1.209 253 A CA 0.164 52.212 52.037 0.018 0.000 0.910 253 A CB 0.235 19.244 19.000 0.015 0.000 0.946 253 A HN 0.555 nan 8.150 nan 0.000 0.497 254 L N -0.281 120.955 121.223 0.021 0.000 2.549 254 L HA 0.511 4.851 4.340 -0.000 0.000 0.259 254 L C -1.080 175.865 176.870 0.125 0.000 0.934 254 L CA -0.288 54.597 54.840 0.074 0.000 0.865 254 L CB 2.130 44.257 42.059 0.114 0.000 1.352 254 L HN 0.150 nan 8.230 nan 0.000 0.410 255 M N 2.449 122.051 119.600 0.004 0.000 2.528 255 M HA 0.475 4.955 4.480 -0.000 0.000 0.321 255 M C -0.455 175.698 176.300 -0.246 0.000 1.153 255 M CA -0.926 54.229 55.300 -0.242 0.000 0.951 255 M CB 2.823 35.275 32.600 -0.247 0.000 1.705 255 M HN 0.363 nan 8.290 nan 0.000 0.451 256 V N 2.854 122.385 119.914 -0.638 0.000 2.811 256 V HA 0.085 4.205 4.120 -0.000 0.000 0.302 256 V C -0.964 175.023 176.094 -0.178 0.000 1.063 256 V CA -0.098 62.004 62.300 -0.330 0.000 1.088 256 V CB 0.721 32.245 31.823 -0.499 0.000 0.982 256 V HN 0.696 nan 8.190 nan 0.000 0.485 257 Y N 7.127 127.342 120.300 -0.142 0.000 2.632 257 Y HA 0.238 4.787 4.550 -0.000 0.000 0.329 257 Y C 1.266 177.094 175.900 -0.120 0.000 1.174 257 Y CA 0.343 58.376 58.100 -0.111 0.000 1.469 257 Y CB 0.406 38.824 38.460 -0.070 0.000 1.242 257 Y HN 0.675 nan 8.280 nan 0.000 0.540 258 R N 3.816 124.081 120.500 -0.392 0.000 2.310 258 R HA 0.213 4.553 4.340 -0.000 0.000 0.199 258 R C -0.334 175.781 176.300 -0.308 0.000 0.891 258 R CA 0.949 56.900 56.100 -0.249 0.000 1.060 258 R CB -0.207 29.944 30.300 -0.248 0.000 1.188 258 R HN 0.710 nan 8.270 nan 0.000 0.607 259 C N -1.949 116.971 119.300 -0.634 0.000 3.321 259 C HA 0.838 5.298 4.460 -0.000 0.000 0.329 259 C C -0.061 174.615 174.990 -0.523 0.000 1.394 259 C CA -1.665 57.126 59.018 -0.377 0.000 1.291 259 C CB 1.011 28.632 27.740 -0.199 0.000 1.606 259 C HN 0.334 nan 8.230 nan 0.000 0.463 260 A N 1.356 124.101 122.820 -0.125 0.000 2.425 260 A HA 0.671 4.991 4.320 -0.000 0.000 0.242 260 A C -2.426 175.106 177.584 -0.087 0.000 1.077 260 A CA -0.556 51.469 52.037 -0.020 0.000 0.781 260 A CB -0.748 18.292 19.000 0.065 0.000 1.020 260 A HN 0.802 nan 8.150 nan 0.000 0.494 261 P HA 0.243 nan 4.420 nan 0.000 0.271 261 P C -1.815 175.464 177.300 -0.035 0.000 1.233 261 P CA -0.729 62.335 63.100 -0.060 0.000 0.764 261 P CB -0.180 31.491 31.700 -0.047 0.000 0.825 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 262 P CB 0.000 31.691 31.700 -0.015 0.000 0.726