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 2r2x_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 0.000 175.947 175.900 0.078 0.000 1.272 6 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 6 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 7 P HA 0.362 nan 4.420 nan 0.000 0.267 7 P C -0.818 176.588 177.300 0.177 0.000 1.200 7 P CA 0.226 63.429 63.100 0.173 0.000 0.772 7 P CB 0.593 32.376 31.700 0.139 0.000 0.855 8 I N 2.981 123.646 120.570 0.158 0.000 2.466 8 I HA 0.337 4.508 4.170 0.001 0.000 0.289 8 I C -0.480 175.740 176.117 0.171 0.000 1.026 8 I CA -0.813 60.591 61.300 0.173 0.000 1.078 8 I CB 1.526 39.627 38.000 0.168 0.000 1.249 8 I HN 0.114 nan 8.210 nan 0.000 0.429 9 I N 6.185 126.881 120.570 0.210 0.000 2.404 9 I HA 0.355 4.526 4.170 0.001 0.000 0.293 9 I C 0.013 176.320 176.117 0.316 0.000 0.992 9 I CA -0.313 61.142 61.300 0.259 0.000 1.149 9 I CB 1.136 39.302 38.000 0.277 0.000 1.315 9 I HN 0.458 nan 8.210 nan 0.000 0.446 10 N N 5.112 123.974 118.700 0.269 0.000 2.417 10 N HA 0.584 5.324 4.740 0.001 0.000 0.300 10 N C -1.391 174.208 175.510 0.147 0.000 1.102 10 N CA -0.376 52.785 53.050 0.184 0.000 0.886 10 N CB 2.431 40.985 38.487 0.113 0.000 1.203 10 N HN 0.429 nan 8.380 nan 0.000 0.496 11 F N 0.091 119.904 119.950 -0.228 0.000 2.650 11 F HA 0.313 4.840 4.527 0.001 0.000 0.310 11 F C -0.986 174.660 175.800 -0.257 0.000 1.112 11 F CA -0.442 57.297 58.000 -0.436 0.000 0.986 11 F CB 1.881 40.100 39.000 -1.302 0.000 1.285 11 F HN 0.248 nan 8.300 nan 0.000 0.440 12 T N 2.153 115.990 114.554 -1.196 0.000 2.886 12 T HA 0.363 4.714 4.350 0.001 0.000 0.292 12 T C 0.676 174.746 174.700 -1.050 0.000 1.012 12 T CA 0.220 61.835 62.100 -0.808 0.000 0.982 12 T CB 1.406 70.033 68.868 -0.403 0.000 1.018 12 T HN 0.831 nan 8.240 nan 0.000 0.451 13 T N 1.557 115.790 114.554 -0.535 0.000 3.055 13 T HA 0.255 4.605 4.350 0.001 0.000 0.265 13 T C 1.112 175.689 174.700 -0.205 0.000 1.111 13 T CA 0.416 62.345 62.100 -0.284 0.000 1.118 13 T CB -0.259 68.565 68.868 -0.073 0.000 0.909 13 T HN 0.808 nan 8.240 nan 0.000 0.501 14 A N 1.353 124.058 122.820 -0.191 0.000 2.496 14 A HA 0.518 4.839 4.320 0.001 0.000 0.278 14 A C 1.623 179.123 177.584 -0.139 0.000 1.137 14 A CA 0.089 52.061 52.037 -0.108 0.000 0.805 14 A CB -1.422 17.558 19.000 -0.034 0.000 1.077 14 A HN 1.398 nan 8.150 nan 0.000 0.513 15 G N 1.550 110.271 108.800 -0.132 0.000 2.249 15 G HA2 0.114 4.074 3.960 0.001 0.000 0.273 15 G HA3 0.114 4.074 3.960 0.001 0.000 0.273 15 G C 0.552 175.399 174.900 -0.089 0.000 1.036 15 G CA 0.482 45.518 45.100 -0.107 0.000 0.824 15 G HN 2.155 nan 8.290 nan 0.000 0.504 16 A N -0.074 122.687 122.820 -0.099 0.000 2.498 16 A HA 0.693 5.014 4.320 0.001 0.000 0.239 16 A C 0.977 178.576 177.584 0.024 0.000 1.068 16 A CA 1.361 53.375 52.037 -0.037 0.000 0.766 16 A CB 0.327 19.337 19.000 0.017 0.000 1.003 16 A HN 1.941 nan 8.150 nan 0.000 0.497 17 T N -1.380 113.223 114.554 0.082 0.000 2.907 17 T HA 0.458 4.809 4.350 0.001 0.000 0.290 17 T C 0.903 175.679 174.700 0.125 0.000 1.066 17 T CA -0.108 62.029 62.100 0.061 0.000 1.012 17 T CB 0.913 69.802 68.868 0.035 0.000 1.184 17 T HN 0.423 nan 8.240 nan 0.000 0.522 18 V N 0.999 120.955 119.914 0.070 0.000 2.324 18 V HA -0.180 3.940 4.120 0.001 0.000 0.250 18 V C 2.948 179.136 176.094 0.157 0.000 1.060 18 V CA 2.437 64.801 62.300 0.106 0.000 1.042 18 V CB -0.949 30.890 31.823 0.025 0.000 0.650 18 V HN 0.961 nan 8.190 nan 0.000 0.450 19 Q N 0.907 120.773 119.800 0.111 0.000 2.016 19 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 19 Q C 2.472 178.565 176.000 0.155 0.000 0.978 19 Q CA 2.449 58.315 55.803 0.106 0.000 0.833 19 Q CB -0.580 28.200 28.738 0.070 0.000 0.895 19 Q HN 0.790 nan 8.270 nan 0.000 0.427 20 S N -0.847 114.966 115.700 0.189 0.000 2.370 20 S HA -0.220 4.250 4.470 0.001 0.000 0.226 20 S C 2.018 176.878 174.600 0.433 0.000 1.033 20 S CA 1.256 59.613 58.200 0.261 0.000 1.011 20 S CB -1.026 62.301 63.200 0.212 0.000 0.852 20 S HN 0.549 nan 8.310 nan 0.000 0.457 21 Y N 2.870 123.374 120.300 0.339 0.000 2.181 21 Y HA -0.065 4.485 4.550 0.001 0.000 0.288 21 Y C 2.621 178.615 175.900 0.158 0.000 1.146 21 Y CA 1.809 60.062 58.100 0.254 0.000 1.164 21 Y CB -1.058 37.491 38.460 0.147 0.000 0.982 21 Y HN 0.293 nan 8.280 nan 0.000 0.515 22 T N 0.948 115.548 114.554 0.076 0.000 2.746 22 T HA -0.176 4.175 4.350 0.001 0.000 0.267 22 T C 1.632 176.303 174.700 -0.049 0.000 1.039 22 T CA 1.545 63.617 62.100 -0.047 0.000 1.142 22 T CB -0.282 68.609 68.868 0.038 0.000 0.866 22 T HN 0.400 nan 8.240 nan 0.000 0.444 23 N N 0.904 119.636 118.700 0.053 0.000 2.120 23 N HA -0.055 4.686 4.740 0.001 0.000 0.188 23 N C 1.556 177.110 175.510 0.072 0.000 1.024 23 N CA 0.804 53.894 53.050 0.066 0.000 0.852 23 N CB -0.609 37.947 38.487 0.115 0.000 1.003 23 N HN 0.338 nan 8.380 nan 0.000 0.424 24 F N 2.611 122.528 119.950 -0.056 0.000 2.026 24 F HA -0.153 4.375 4.527 0.001 0.000 0.296 24 F C 2.108 177.785 175.800 -0.204 0.000 1.133 24 F CA 1.167 59.109 58.000 -0.096 0.000 1.188 24 F CB -0.592 38.307 39.000 -0.169 0.000 0.968 24 F HN -0.151 nan 8.300 nan 0.000 0.476 25 I N 0.623 120.769 120.570 -0.707 0.000 2.248 25 I HA -0.303 3.867 4.170 0.001 0.000 0.248 25 I C 2.554 178.413 176.117 -0.429 0.000 1.107 25 I CA 1.607 62.457 61.300 -0.750 0.000 1.373 25 I CB -1.470 36.151 38.000 -0.632 0.000 1.055 25 I HN 0.233 nan 8.210 nan 0.000 0.418 26 R N 1.121 121.462 120.500 -0.265 0.000 2.073 26 R HA -0.109 4.232 4.340 0.001 0.000 0.234 26 R C 2.377 178.599 176.300 -0.131 0.000 1.134 26 R CA 1.790 57.800 56.100 -0.149 0.000 0.952 26 R CB -0.414 29.839 30.300 -0.078 0.000 0.850 26 R HN 0.347 nan 8.270 nan 0.000 0.433 27 A N -0.408 122.338 122.820 -0.123 0.000 1.972 27 A HA -0.078 4.243 4.320 0.001 0.000 0.219 27 A C 2.233 179.750 177.584 -0.111 0.000 1.169 27 A CA 1.532 53.528 52.037 -0.068 0.000 0.635 27 A CB -0.455 18.552 19.000 0.012 0.000 0.810 27 A HN 0.208 nan 8.150 nan 0.000 0.446 28 V N -0.015 119.748 119.914 -0.251 0.000 2.307 28 V HA -0.258 3.862 4.120 0.001 0.000 0.245 28 V C 2.599 178.604 176.094 -0.147 0.000 1.045 28 V CA 2.203 64.358 62.300 -0.241 0.000 1.024 28 V CB -0.799 30.750 31.823 -0.457 0.000 0.651 28 V HN 0.538 nan 8.190 nan 0.000 0.449 29 R N 0.276 120.682 120.500 -0.157 0.000 2.105 29 R HA -0.115 4.226 4.340 0.001 0.000 0.239 29 R C 2.437 178.706 176.300 -0.051 0.000 1.135 29 R CA 1.443 57.486 56.100 -0.094 0.000 0.967 29 R CB -0.814 29.431 30.300 -0.091 0.000 0.861 29 R HN 0.595 nan 8.270 nan 0.000 0.442 30 G N 0.713 109.483 108.800 -0.050 0.000 2.432 30 G HA2 -0.218 3.743 3.960 0.001 0.000 0.219 30 G HA3 -0.218 3.743 3.960 0.001 0.000 0.219 30 G C 1.481 176.377 174.900 -0.006 0.000 1.135 30 G CA 0.256 45.344 45.100 -0.021 0.000 0.767 30 G HN 0.110 nan 8.290 nan 0.000 0.550 31 R N -0.271 120.223 120.500 -0.009 0.000 2.210 31 R HA 0.284 4.625 4.340 0.001 0.000 0.203 31 R C 2.477 178.783 176.300 0.011 0.000 1.010 31 R CA 0.086 56.194 56.100 0.013 0.000 1.008 31 R CB -0.520 29.796 30.300 0.027 0.000 0.923 31 R HN 0.386 nan 8.270 nan 0.000 0.469 32 L N 0.341 121.561 121.223 -0.004 0.000 2.068 32 L HA -0.027 4.313 4.340 0.001 0.000 0.204 32 L C 1.128 178.006 176.870 0.014 0.000 1.076 32 L CA 1.153 55.996 54.840 0.006 0.000 0.753 32 L CB -0.385 41.672 42.059 -0.003 0.000 0.910 32 L HN 0.152 nan 8.230 nan 0.000 0.439 33 T N -4.717 109.844 114.554 0.012 0.000 2.943 33 T HA 0.279 4.630 4.350 0.001 0.000 0.284 33 T C 0.774 175.482 174.700 0.013 0.000 1.015 33 T CA -0.041 62.070 62.100 0.019 0.000 1.042 33 T CB 1.753 70.635 68.868 0.022 0.000 1.055 33 T HN 0.184 nan 8.240 nan 0.000 0.500 34 T N -3.189 111.374 114.554 0.014 0.000 3.001 34 T HA 0.421 4.772 4.350 0.001 0.000 0.251 34 T C 1.729 176.436 174.700 0.011 0.000 1.040 34 T CA 0.564 62.671 62.100 0.011 0.000 0.985 34 T CB -0.421 68.451 68.868 0.007 0.000 1.011 34 T HN 1.808 nan 8.240 nan 0.000 0.509 35 G N 0.811 109.620 108.800 0.015 0.000 2.143 35 G HA2 -0.161 3.800 3.960 0.001 0.000 0.249 35 G HA3 -0.161 3.800 3.960 0.001 0.000 0.249 35 G C 0.987 175.895 174.900 0.013 0.000 0.981 35 G CA 0.184 45.292 45.100 0.013 0.000 0.665 35 G HN 1.049 nan 8.290 nan 0.000 0.528 36 A N -0.651 122.178 122.820 0.016 0.000 1.903 36 A HA 0.369 4.689 4.320 0.001 0.000 0.213 36 A C 1.121 178.718 177.584 0.022 0.000 1.185 36 A CA 1.620 53.667 52.037 0.016 0.000 0.628 36 A CB 0.101 19.110 19.000 0.015 0.000 0.830 36 A HN 0.454 nan 8.150 nan 0.000 0.446 37 D N 0.269 120.689 120.400 0.034 0.000 2.392 37 D HA 0.485 5.126 4.640 0.001 0.000 0.228 37 D C -1.498 174.817 176.300 0.025 0.000 1.074 37 D CA -0.026 53.997 54.000 0.040 0.000 0.838 37 D CB 1.275 42.124 40.800 0.081 0.000 1.067 37 D HN -0.042 nan 8.370 nan 0.000 0.511 38 V N 5.131 125.051 119.914 0.009 0.000 2.623 38 V HA 0.517 4.638 4.120 0.001 0.000 0.304 38 V C -0.285 175.800 176.094 -0.015 0.000 1.054 38 V CA -0.829 61.474 62.300 0.005 0.000 0.882 38 V CB 2.136 33.962 31.823 0.004 0.000 1.002 38 V HN 0.411 nan 8.190 nan 0.000 0.424 39 R N 3.580 124.081 120.500 0.002 0.000 2.502 39 R HA 0.567 4.907 4.340 0.001 0.000 0.300 39 R C -0.251 176.092 176.300 0.072 0.000 0.984 39 R CA -0.833 55.255 56.100 -0.019 0.000 0.882 39 R CB 1.148 31.472 30.300 0.041 0.000 1.180 39 R HN 0.912 nan 8.270 nan 0.000 0.444 40 H N 1.995 121.072 119.070 0.010 0.000 2.899 40 H HA -0.185 4.371 4.556 0.001 0.000 0.282 40 H C -0.397 174.944 175.328 0.022 0.000 1.198 40 H CA 1.309 57.368 56.048 0.018 0.000 1.140 40 H CB -1.023 28.756 29.762 0.028 0.000 1.317 40 H HN 0.983 nan 8.280 nan 0.000 0.375 41 E N -2.075 118.164 120.200 0.065 0.000 3.547 41 E HA -0.183 4.168 4.350 0.001 0.000 0.309 41 E C -0.199 176.440 176.600 0.064 0.000 0.855 41 E CA 0.922 57.355 56.400 0.055 0.000 1.122 41 E CB -0.957 28.780 29.700 0.062 0.000 1.569 41 E HN 0.510 nan 8.360 nan 0.000 0.429 42 I N 0.764 121.378 120.570 0.073 0.000 2.389 42 I HA 0.340 4.510 4.170 0.001 0.000 0.288 42 I C -2.433 173.712 176.117 0.046 0.000 0.999 42 I CA -2.371 58.969 61.300 0.066 0.000 1.129 42 I CB 1.494 39.543 38.000 0.082 0.000 1.288 42 I HN -0.270 nan 8.210 nan 0.000 0.444 43 P HA 0.119 nan 4.420 nan 0.000 0.271 43 P C -0.780 176.545 177.300 0.043 0.000 1.216 43 P CA -0.102 63.020 63.100 0.036 0.000 0.771 43 P CB 0.820 32.539 31.700 0.032 0.000 0.864 44 V N 4.568 124.508 119.914 0.043 0.000 2.581 44 V HA 0.285 4.406 4.120 0.001 0.000 0.303 44 V C 0.616 176.763 176.094 0.087 0.000 1.041 44 V CA -0.832 61.499 62.300 0.052 0.000 0.907 44 V CB 1.328 33.171 31.823 0.033 0.000 0.994 44 V HN 0.398 nan 8.190 nan 0.000 0.442 45 L N 4.828 126.118 121.223 0.113 0.000 2.473 45 L HA 0.265 4.605 4.340 0.001 0.000 0.268 45 L C -2.107 174.825 176.870 0.103 0.000 1.215 45 L CA -1.393 53.515 54.840 0.113 0.000 0.823 45 L CB 0.332 42.486 42.059 0.159 0.000 1.099 45 L HN 0.431 nan 8.230 nan 0.000 0.483 46 P HA -0.022 nan 4.420 nan 0.000 0.266 46 P C -0.783 176.471 177.300 -0.076 0.000 1.195 46 P CA -0.184 62.908 63.100 -0.013 0.000 0.768 46 P CB 0.294 31.968 31.700 -0.043 0.000 0.838 47 N N 2.460 121.017 118.700 -0.240 0.000 2.492 47 N HA -0.021 4.720 4.740 0.001 0.000 0.262 47 N C 1.179 176.502 175.510 -0.312 0.000 1.202 47 N CA 0.134 52.863 53.050 -0.536 0.000 0.926 47 N CB 0.312 38.140 38.487 -1.099 0.000 1.078 47 N HN 0.303 nan 8.380 nan 0.000 0.454 48 R N 2.693 123.046 120.500 -0.246 0.000 2.148 48 R HA 0.040 4.381 4.340 0.001 0.000 0.227 48 R C -0.080 176.110 176.300 -0.185 0.000 1.103 48 R CA 0.500 56.490 56.100 -0.184 0.000 0.983 48 R CB 0.032 30.248 30.300 -0.141 0.000 0.874 48 R HN 0.394 nan 8.270 nan 0.000 0.451 49 V N 1.938 121.724 119.914 -0.214 0.000 2.425 49 V HA 0.171 4.292 4.120 0.001 0.000 0.276 49 V C 1.085 177.084 176.094 -0.158 0.000 1.017 49 V CA 1.091 63.288 62.300 -0.170 0.000 1.062 49 V CB 0.542 32.266 31.823 -0.164 0.000 0.997 49 V HN 0.730 nan 8.190 nan 0.000 0.476 50 G N 4.306 113.032 108.800 -0.124 0.000 2.159 50 G HA2 -0.234 3.727 3.960 0.001 0.000 0.256 50 G HA3 -0.234 3.727 3.960 0.001 0.000 0.256 50 G C -0.134 174.700 174.900 -0.110 0.000 0.977 50 G CA 0.124 45.160 45.100 -0.106 0.000 0.652 50 G HN 0.725 nan 8.290 nan 0.000 0.531 51 L N 2.126 123.271 121.223 -0.130 0.000 2.361 51 L HA 0.582 4.922 4.340 0.001 0.000 0.278 51 L C -1.464 175.332 176.870 -0.122 0.000 1.113 51 L CA -1.671 53.092 54.840 -0.128 0.000 0.849 51 L CB 0.250 42.217 42.059 -0.153 0.000 1.155 51 L HN -0.027 nan 8.230 nan 0.000 0.452 52 P HA 0.014 nan 4.420 nan 0.000 0.265 52 P C 0.796 178.028 177.300 -0.114 0.000 1.193 52 P CA -0.131 62.913 63.100 -0.094 0.000 0.765 52 P CB 0.587 32.246 31.700 -0.068 0.000 0.823 53 I N 3.336 123.818 120.570 -0.146 0.000 2.423 53 I HA -0.235 3.936 4.170 0.001 0.000 0.254 53 I C 1.493 177.579 176.117 -0.052 0.000 1.151 53 I CA 1.468 62.653 61.300 -0.192 0.000 1.421 53 I CB -0.525 37.231 38.000 -0.407 0.000 1.079 53 I HN 0.358 nan 8.210 nan 0.000 0.431 54 N N 0.353 119.023 118.700 -0.050 0.000 2.575 54 N HA -0.148 4.592 4.740 0.001 0.000 0.192 54 N C 0.999 176.564 175.510 0.092 0.000 1.200 54 N CA 0.798 53.833 53.050 -0.026 0.000 0.897 54 N CB -0.331 38.107 38.487 -0.081 0.000 0.990 54 N HN 0.590 nan 8.380 nan 0.000 0.449 55 Q N -1.231 118.628 119.800 0.099 0.000 2.057 55 Q HA 0.265 4.606 4.340 0.001 0.000 0.216 55 Q C 0.879 176.869 176.000 -0.017 0.000 0.788 55 Q CA -0.358 55.493 55.803 0.080 0.000 1.053 55 Q CB 0.787 29.526 28.738 0.002 0.000 1.210 55 Q HN 0.033 nan 8.270 nan 0.000 0.455 56 R N 0.011 120.455 120.500 -0.094 0.000 2.119 56 R HA 0.094 4.434 4.340 0.001 0.000 0.222 56 R C -0.399 175.424 176.300 -0.795 0.000 1.088 56 R CA 1.312 57.096 56.100 -0.528 0.000 0.984 56 R CB 0.331 30.148 30.300 -0.806 0.000 0.884 56 R HN -0.019 nan 8.270 nan 0.000 0.447 57 F N -0.729 118.983 119.950 -0.398 0.000 2.631 57 F HA 0.481 5.009 4.527 0.001 0.000 0.328 57 F C 0.048 175.637 175.800 -0.352 0.000 1.067 57 F CA -1.469 56.240 58.000 -0.486 0.000 0.969 57 F CB 1.345 39.874 39.000 -0.786 0.000 1.332 57 F HN -0.160 nan 8.300 nan 0.000 0.490 58 I N -0.289 120.304 120.570 0.039 0.000 2.865 58 I HA 0.723 4.893 4.170 0.001 0.000 0.302 58 I C -1.862 174.307 176.117 0.087 0.000 1.140 58 I CA -1.017 60.329 61.300 0.077 0.000 1.021 58 I CB 2.481 40.531 38.000 0.084 0.000 1.233 58 I HN 0.382 nan 8.210 nan 0.000 0.427 59 L N 4.405 125.711 121.223 0.138 0.000 2.346 59 L HA 0.684 5.024 4.340 0.001 0.000 0.274 59 L C -0.791 176.213 176.870 0.224 0.000 1.007 59 L CA -1.170 53.781 54.840 0.184 0.000 0.818 59 L CB 2.126 44.320 42.059 0.226 0.000 1.284 59 L HN 0.388 nan 8.230 nan 0.000 0.424 60 V N 1.890 121.960 119.914 0.260 0.000 2.326 60 V HA 0.228 4.348 4.120 0.001 0.000 0.281 60 V C -0.094 176.164 176.094 0.274 0.000 1.015 60 V CA -0.521 61.963 62.300 0.307 0.000 0.823 60 V CB 1.465 33.499 31.823 0.350 0.000 1.009 60 V HN 0.724 nan 8.190 nan 0.000 0.436 61 E N 5.099 125.442 120.200 0.237 0.000 2.194 61 E HA 0.489 4.839 4.350 0.001 0.000 0.284 61 E C -1.217 175.461 176.600 0.130 0.000 1.035 61 E CA -0.416 56.090 56.400 0.177 0.000 0.836 61 E CB 0.929 30.718 29.700 0.148 0.000 1.070 61 E HN 0.583 nan 8.360 nan 0.000 0.401 62 L N 3.321 124.611 121.223 0.112 0.000 2.313 62 L HA 0.420 4.760 4.340 0.001 0.000 0.283 62 L C -0.294 176.585 176.870 0.015 0.000 1.013 62 L CA -0.564 54.318 54.840 0.071 0.000 0.816 62 L CB 1.886 44.008 42.059 0.104 0.000 1.236 62 L HN 0.466 nan 8.230 nan 0.000 0.419 63 S N 1.900 117.569 115.700 -0.051 0.000 2.638 63 S HA 0.707 5.177 4.470 0.001 0.000 0.302 63 S C -0.997 173.533 174.600 -0.116 0.000 1.096 63 S CA -0.855 57.295 58.200 -0.084 0.000 0.953 63 S CB 2.127 65.271 63.200 -0.093 0.000 1.107 63 S HN 0.776 nan 8.310 nan 0.000 0.503 64 N N -0.753 117.883 118.700 -0.107 0.000 2.647 64 N HA 0.284 5.024 4.740 0.001 0.000 0.266 64 N C 0.041 175.521 175.510 -0.050 0.000 1.373 64 N CA -0.749 52.253 53.050 -0.081 0.000 0.807 64 N CB -0.022 38.430 38.487 -0.058 0.000 1.513 64 N HN 0.607 nan 8.380 nan 0.000 0.505 65 H N 0.605 119.612 119.070 -0.105 0.000 2.431 65 H HA 0.011 4.567 4.556 0.001 0.000 0.297 65 H C 1.304 176.585 175.328 -0.078 0.000 1.115 65 H CA 2.417 58.413 56.048 -0.086 0.000 1.277 65 H CB -0.266 29.454 29.762 -0.070 0.000 1.372 65 H HN 0.710 nan 8.280 nan 0.000 0.516 66 A N 0.167 122.876 122.820 -0.185 0.000 2.261 66 A HA 0.022 4.343 4.320 0.001 0.000 0.208 66 A C 0.710 178.157 177.584 -0.229 0.000 1.223 66 A CA 0.795 52.691 52.037 -0.236 0.000 0.833 66 A CB -0.216 18.708 19.000 -0.125 0.000 0.830 66 A HN 0.527 nan 8.150 nan 0.000 0.483 67 E N -1.646 118.429 120.200 -0.209 0.000 2.637 67 E HA -0.190 4.161 4.350 0.001 0.000 0.265 67 E C -0.519 175.941 176.600 -0.234 0.000 1.073 67 E CA 0.802 57.092 56.400 -0.183 0.000 0.778 67 E CB -1.945 27.658 29.700 -0.161 0.000 1.362 67 E HN 0.693 nan 8.360 nan 0.000 0.413 68 L N -0.353 120.693 121.223 -0.296 0.000 2.334 68 L HA 0.534 4.874 4.340 0.001 0.000 0.270 68 L C 0.585 177.308 176.870 -0.245 0.000 1.018 68 L CA -0.593 53.955 54.840 -0.486 0.000 0.811 68 L CB 1.930 43.533 42.059 -0.759 0.000 1.271 68 L HN -0.149 nan 8.230 nan 0.000 0.443 69 S N 0.468 116.094 115.700 -0.124 0.000 2.569 69 S HA 0.816 5.286 4.470 0.001 0.000 0.280 69 S C -1.041 173.665 174.600 0.177 0.000 1.111 69 S CA -0.648 57.574 58.200 0.037 0.000 0.887 69 S CB 2.597 65.820 63.200 0.039 0.000 1.095 69 S HN 0.467 nan 8.310 nan 0.000 0.476 70 V N -0.777 119.216 119.914 0.132 0.000 3.087 70 V HA 0.864 4.985 4.120 0.001 0.000 0.306 70 V C -1.006 175.180 176.094 0.154 0.000 1.187 70 V CA -0.605 61.795 62.300 0.165 0.000 0.999 70 V CB 1.768 33.682 31.823 0.153 0.000 1.049 70 V HN 0.722 nan 8.190 nan 0.000 0.431 71 T N 4.645 119.301 114.554 0.170 0.000 2.840 71 T HA 0.654 5.005 4.350 0.001 0.000 0.287 71 T C -0.379 174.534 174.700 0.355 0.000 0.991 71 T CA -0.352 61.888 62.100 0.233 0.000 0.964 71 T CB 1.057 70.067 68.868 0.236 0.000 0.954 71 T HN 0.695 nan 8.240 nan 0.000 0.438 72 L N 2.335 123.766 121.223 0.347 0.000 2.375 72 L HA 0.757 5.097 4.340 0.001 0.000 0.271 72 L C 0.450 177.533 176.870 0.355 0.000 1.107 72 L CA -1.019 54.044 54.840 0.372 0.000 0.806 72 L CB 0.931 43.169 42.059 0.299 0.000 1.146 72 L HN 0.642 nan 8.230 nan 0.000 0.447 73 A N 3.695 126.697 122.820 0.303 0.000 2.273 73 A HA 0.716 5.037 4.320 0.001 0.000 0.315 73 A C -0.865 176.792 177.584 0.121 0.000 1.256 73 A CA -0.420 51.669 52.037 0.087 0.000 0.851 73 A CB 0.689 19.588 19.000 -0.168 0.000 1.172 73 A HN 0.468 nan 8.150 nan 0.000 0.508 74 L N 1.712 123.029 121.223 0.156 0.000 2.334 74 L HA 0.462 4.802 4.340 0.001 0.000 0.272 74 L C 0.097 177.187 176.870 0.367 0.000 1.020 74 L CA -0.291 54.685 54.840 0.226 0.000 0.812 74 L CB 1.597 43.749 42.059 0.156 0.000 1.264 74 L HN 0.681 nan 8.230 nan 0.000 0.439 75 D N 0.602 121.206 120.400 0.341 0.000 2.280 75 D HA 0.133 4.774 4.640 0.001 0.000 0.243 75 D C 1.008 177.347 176.300 0.065 0.000 1.129 75 D CA -0.308 53.809 54.000 0.195 0.000 0.848 75 D CB 1.875 42.781 40.800 0.177 0.000 1.107 75 D HN 0.360 nan 8.370 nan 0.000 0.471 76 V N 2.276 122.162 119.914 -0.048 0.000 2.720 76 V HA -0.170 3.951 4.120 0.001 0.000 0.256 76 V C 1.926 178.030 176.094 0.017 0.000 1.082 76 V CA 2.128 64.420 62.300 -0.013 0.000 1.101 76 V CB -1.493 30.300 31.823 -0.050 0.000 0.693 76 V HN 0.688 nan 8.190 nan 0.000 0.479 77 T N -0.513 114.032 114.554 -0.014 0.000 2.995 77 T HA -0.039 4.311 4.350 0.001 0.000 0.269 77 T C 1.215 175.998 174.700 0.138 0.000 1.091 77 T CA 1.451 63.562 62.100 0.019 0.000 1.128 77 T CB -0.530 68.305 68.868 -0.054 0.000 0.891 77 T HN 0.758 nan 8.240 nan 0.000 0.492 78 N N -0.120 118.708 118.700 0.213 0.000 2.036 78 N HA 0.453 5.193 4.740 0.001 0.000 0.228 78 N C 0.949 176.717 175.510 0.430 0.000 1.368 78 N CA 0.304 53.626 53.050 0.454 0.000 0.846 78 N CB 0.106 38.809 38.487 0.359 0.000 1.145 78 N HN 0.475 nan 8.380 nan 0.000 0.502 79 A N -1.234 121.726 122.820 0.233 0.000 3.153 79 A HA -0.272 4.048 4.320 0.001 0.000 0.265 79 A C -0.422 177.219 177.584 0.094 0.000 1.212 79 A CA 0.764 52.853 52.037 0.087 0.000 1.018 79 A CB -2.828 16.115 19.000 -0.094 0.000 1.130 79 A HN 0.405 nan 8.150 nan 0.000 0.873 80 Y N -0.727 119.585 120.300 0.020 0.000 2.480 80 Y HA 0.368 4.918 4.550 0.001 0.000 0.338 80 Y C 1.027 176.987 175.900 0.100 0.000 1.220 80 Y CA 0.509 58.624 58.100 0.025 0.000 1.430 80 Y CB 0.637 39.117 38.460 0.034 0.000 1.311 80 Y HN 0.169 nan 8.280 nan 0.000 0.575 81 V N 4.686 124.724 119.914 0.208 0.000 2.432 81 V HA 0.067 4.188 4.120 0.001 0.000 0.271 81 V C 0.682 177.035 176.094 0.431 0.000 1.046 81 V CA -0.185 62.288 62.300 0.288 0.000 0.945 81 V CB 0.673 32.672 31.823 0.294 0.000 0.992 81 V HN 0.794 nan 8.190 nan 0.000 0.471 82 V N 1.991 122.134 119.914 0.381 0.000 3.644 82 V HA 0.756 4.876 4.120 0.001 0.000 0.267 82 V C 0.765 177.068 176.094 0.349 0.000 1.277 82 V CA 0.855 63.408 62.300 0.421 0.000 1.096 82 V CB -0.197 31.790 31.823 0.272 0.000 0.828 82 V HN 1.024 nan 8.190 nan 0.000 0.446 83 G N -0.231 108.699 108.800 0.217 0.000 2.315 83 G HA2 0.505 4.466 3.960 0.001 0.000 0.294 83 G HA3 0.505 4.466 3.960 0.001 0.000 0.294 83 G C -1.669 173.383 174.900 0.254 0.000 1.300 83 G CA -0.136 44.979 45.100 0.025 0.000 0.843 83 G HN 1.031 nan 8.290 nan 0.000 0.527 84 Y N -1.328 118.957 120.300 -0.025 0.000 2.670 84 Y HA 0.893 5.443 4.550 0.000 0.000 0.334 84 Y C -0.792 174.933 175.900 -0.292 0.000 1.185 84 Y CA -1.544 56.587 58.100 0.053 0.000 1.053 84 Y CB 1.535 40.068 38.460 0.123 0.000 1.298 84 Y HN 0.767 nan 8.280 nan 0.000 0.459 85 R N 1.884 122.071 120.500 -0.521 0.000 2.599 85 R HA 0.902 5.242 4.340 0.001 0.000 0.295 85 R C -1.883 174.259 176.300 -0.265 0.000 0.963 85 R CA -0.879 54.729 56.100 -0.821 0.000 0.883 85 R CB 1.823 31.199 30.300 -1.539 0.000 1.171 85 R HN 1.164 nan 8.270 nan 0.000 0.450 86 A N 3.329 126.004 122.820 -0.242 0.000 2.651 86 A HA 0.587 4.907 4.320 0.001 0.000 0.290 86 A C 0.358 177.805 177.584 -0.229 0.000 1.185 86 A CA 0.039 52.004 52.037 -0.119 0.000 0.746 86 A CB 0.820 19.808 19.000 -0.019 0.000 1.213 86 A HN 1.160 nan 8.150 nan 0.000 0.429 87 G N 2.435 111.138 108.800 -0.162 0.000 2.561 87 G HA2 -0.332 3.629 3.960 0.001 0.000 0.289 87 G HA3 -0.332 3.629 3.960 0.001 0.000 0.289 87 G C 0.586 175.402 174.900 -0.141 0.000 1.169 87 G CA 0.426 45.446 45.100 -0.134 0.000 0.980 87 G HN 0.834 nan 8.290 nan 0.000 0.550 88 N N 1.839 120.465 118.700 -0.123 0.000 2.434 88 N HA 0.236 4.976 4.740 0.001 0.000 0.196 88 N C 0.081 175.501 175.510 -0.150 0.000 1.183 88 N CA 1.107 54.089 53.050 -0.114 0.000 0.849 88 N CB 0.361 38.803 38.487 -0.075 0.000 0.992 88 N HN 0.421 nan 8.380 nan 0.000 0.460 89 S N -0.194 115.395 115.700 -0.186 0.000 2.548 89 S HA 0.774 5.244 4.470 0.001 0.000 0.286 89 S C -0.748 173.600 174.600 -0.419 0.000 1.098 89 S CA -0.780 57.273 58.200 -0.244 0.000 0.930 89 S CB 2.704 65.882 63.200 -0.037 0.000 1.070 89 S HN 0.227 nan 8.310 nan 0.000 0.480 90 A N 1.806 124.254 122.820 -0.621 0.000 2.422 90 A HA 0.814 5.135 4.320 0.001 0.000 0.302 90 A C -2.053 174.898 177.584 -1.054 0.000 1.041 90 A CA -0.564 50.992 52.037 -0.802 0.000 0.708 90 A CB 0.855 19.482 19.000 -0.623 0.000 1.257 90 A HN 0.692 nan 8.150 nan 0.000 0.414 91 Y N 0.390 120.052 120.300 -1.064 0.000 2.409 91 Y HA 0.713 5.263 4.550 0.001 0.000 0.343 91 Y C -0.799 174.449 175.900 -1.087 0.000 0.973 91 Y CA -0.713 56.791 58.100 -0.995 0.000 1.064 91 Y CB 1.963 39.893 38.460 -0.883 0.000 1.207 91 Y HN 0.572 nan 8.280 nan 0.000 0.452 92 F N 2.215 121.930 119.950 -0.391 0.000 2.532 92 F HA 0.531 5.058 4.527 0.001 0.000 0.321 92 F C -0.586 175.123 175.800 -0.152 0.000 1.089 92 F CA -1.351 56.506 58.000 -0.238 0.000 0.926 92 F CB 0.935 39.854 39.000 -0.136 0.000 1.168 92 F HN 0.238 nan 8.300 nan 0.000 0.459 93 F N 0.949 121.052 119.950 0.254 0.000 2.444 93 F HA 0.103 4.631 4.527 0.000 0.000 0.331 93 F C 1.202 177.075 175.800 0.121 0.000 1.167 93 F CA -0.410 57.666 58.000 0.127 0.000 1.262 93 F CB 0.160 39.174 39.000 0.024 0.000 1.196 93 F HN 0.437 nan 8.300 nan 0.000 0.583 94 H N 3.571 122.760 119.070 0.199 0.000 3.145 94 H HA 0.063 4.620 4.556 0.001 0.000 0.288 94 H C -2.188 173.209 175.328 0.116 0.000 0.969 94 H CA -1.474 54.651 56.048 0.128 0.000 1.444 94 H CB 0.326 30.152 29.762 0.107 0.000 1.500 94 H HN 0.229 nan 8.280 nan 0.000 0.552 95 P HA -0.058 nan 4.420 nan 0.000 0.266 95 P C 0.036 177.073 177.300 -0.438 0.000 1.193 95 P CA 0.303 63.252 63.100 -0.250 0.000 0.770 95 P CB 0.670 32.265 31.700 -0.175 0.000 0.836 96 D N 0.331 120.601 120.400 -0.217 0.000 2.360 96 D HA 0.020 4.660 4.640 0.001 0.000 0.210 96 D C -0.107 176.123 176.300 -0.117 0.000 1.047 96 D CA 0.290 54.189 54.000 -0.169 0.000 0.854 96 D CB 0.020 40.764 40.800 -0.094 0.000 0.936 96 D HN 0.491 nan 8.370 nan 0.000 0.514 97 N N -2.259 116.376 118.700 -0.109 0.000 2.961 97 N HA 0.103 4.844 4.740 0.001 0.000 0.245 97 N C -0.079 175.395 175.510 -0.059 0.000 1.404 97 N CA -0.603 52.407 53.050 -0.067 0.000 0.880 97 N CB 0.691 39.147 38.487 -0.052 0.000 1.461 97 N HN -0.402 nan 8.380 nan 0.000 0.510 98 Q N -0.059 119.719 119.800 -0.038 0.000 2.152 98 Q HA -0.123 4.218 4.340 0.001 0.000 0.206 98 Q C 0.848 176.830 176.000 -0.029 0.000 0.985 98 Q CA 1.908 57.694 55.803 -0.029 0.000 0.863 98 Q CB -0.236 28.491 28.738 -0.018 0.000 0.904 98 Q HN 0.684 nan 8.270 nan 0.000 0.422 99 E N 0.330 120.510 120.200 -0.033 0.000 2.051 99 E HA -0.152 4.198 4.350 0.001 0.000 0.192 99 E C 1.548 178.133 176.600 -0.025 0.000 0.991 99 E CA 1.391 57.771 56.400 -0.033 0.000 0.799 99 E CB -0.270 29.402 29.700 -0.047 0.000 0.748 99 E HN 0.362 nan 8.360 nan 0.000 0.449 100 D N -0.001 120.381 120.400 -0.031 0.000 2.144 100 D HA -0.082 4.558 4.640 0.001 0.000 0.200 100 D C 1.771 178.062 176.300 -0.016 0.000 0.978 100 D CA 1.337 55.332 54.000 -0.008 0.000 0.833 100 D CB -0.245 40.542 40.800 -0.022 0.000 0.961 100 D HN 0.195 nan 8.370 nan 0.000 0.470 101 A N 1.133 123.925 122.820 -0.047 0.000 1.933 101 A HA -0.186 4.135 4.320 0.001 0.000 0.218 101 A C 2.135 179.684 177.584 -0.058 0.000 1.175 101 A CA 1.333 53.329 52.037 -0.069 0.000 0.628 101 A CB -0.333 18.632 19.000 -0.058 0.000 0.814 101 A HN 0.061 nan 8.150 nan 0.000 0.444 102 E N 0.379 120.570 120.200 -0.015 0.000 2.072 102 E HA -0.107 4.243 4.350 0.001 0.000 0.191 102 E C 2.238 178.904 176.600 0.109 0.000 0.985 102 E CA 1.173 57.587 56.400 0.024 0.000 0.801 102 E CB -0.338 29.384 29.700 0.036 0.000 0.750 102 E HN 0.446 nan 8.360 nan 0.000 0.452 103 A N 2.212 125.100 122.820 0.112 0.000 1.865 103 A HA -0.201 4.120 4.320 0.001 0.000 0.217 103 A C 2.384 180.126 177.584 0.263 0.000 1.191 103 A CA 2.009 54.180 52.037 0.224 0.000 0.623 103 A CB -1.142 17.965 19.000 0.179 0.000 0.826 103 A HN 0.509 nan 8.150 nan 0.000 0.444 104 I N -1.188 119.384 120.570 0.003 0.000 2.530 104 I HA -0.172 3.998 4.170 0.001 0.000 0.257 104 I C 2.021 177.863 176.117 -0.460 0.000 1.179 104 I CA 2.007 63.063 61.300 -0.406 0.000 1.440 104 I CB -1.132 36.423 38.000 -0.743 0.000 1.087 104 I HN 0.367 nan 8.210 nan 0.000 0.440 105 T N -2.648 111.762 114.554 -0.241 0.000 3.155 105 T HA -0.094 4.256 4.350 0.001 0.000 0.264 105 T C 1.442 176.009 174.700 -0.223 0.000 1.160 105 T CA 0.872 62.826 62.100 -0.244 0.000 1.075 105 T CB -0.794 67.953 68.868 -0.201 0.000 0.921 105 T HN 0.575 nan 8.240 nan 0.000 0.533 106 H N -0.196 118.839 119.070 -0.057 0.000 2.551 106 H HA 0.423 4.980 4.556 0.001 0.000 0.271 106 H C 0.297 175.678 175.328 0.089 0.000 0.984 106 H CA -0.121 55.967 56.048 0.066 0.000 1.164 106 H CB 0.455 30.343 29.762 0.211 0.000 1.437 106 H HN 0.372 nan 8.280 nan 0.000 0.550 107 L N 0.594 121.798 121.223 -0.032 0.000 2.334 107 L HA 0.154 4.495 4.340 0.001 0.000 0.275 107 L C -0.055 176.795 176.870 -0.035 0.000 1.036 107 L CA -0.818 53.895 54.840 -0.211 0.000 0.807 107 L CB 0.951 42.641 42.059 -0.615 0.000 1.231 107 L HN 0.005 nan 8.230 nan 0.000 0.438 108 F N 0.242 120.279 119.950 0.144 0.000 2.907 108 F HA -0.248 4.279 4.527 0.001 0.000 0.244 108 F C 1.834 177.664 175.800 0.050 0.000 1.007 108 F CA 0.957 59.010 58.000 0.088 0.000 0.872 108 F CB -2.396 36.640 39.000 0.059 0.000 0.767 108 F HN 0.716 nan 8.300 nan 0.000 0.837 109 T N -3.067 111.582 114.554 0.159 0.000 2.977 109 T HA -0.182 4.169 4.350 0.001 0.000 0.271 109 T C 1.346 176.072 174.700 0.042 0.000 1.105 109 T CA 1.454 63.592 62.100 0.064 0.000 1.116 109 T CB -0.106 68.771 68.868 0.015 0.000 0.878 109 T HN 0.606 nan 8.240 nan 0.000 0.509 110 D N 1.589 122.027 120.400 0.063 0.000 2.395 110 D HA 0.050 4.691 4.640 0.001 0.000 0.213 110 D C 0.739 177.039 176.300 0.000 0.000 1.110 110 D CA -0.254 53.759 54.000 0.023 0.000 0.835 110 D CB -0.389 40.426 40.800 0.025 0.000 0.965 110 D HN 0.503 nan 8.370 nan 0.000 0.505 111 V N -0.734 119.182 119.914 0.003 0.000 2.673 111 V HA 0.036 4.157 4.120 0.001 0.000 0.303 111 V C 1.667 177.702 176.094 -0.097 0.000 1.046 111 V CA -0.296 61.965 62.300 -0.065 0.000 1.126 111 V CB 1.126 32.879 31.823 -0.117 0.000 0.934 111 V HN -0.085 nan 8.190 nan 0.000 0.487 112 Q N 3.753 123.490 119.800 -0.105 0.000 2.077 112 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 112 Q C 0.548 176.445 176.000 -0.170 0.000 0.989 112 Q CA 2.123 57.860 55.803 -0.110 0.000 0.853 112 Q CB -0.029 28.657 28.738 -0.087 0.000 0.907 112 Q HN 0.945 nan 8.270 nan 0.000 0.418 113 N N 0.745 119.296 118.700 -0.247 0.000 2.399 113 N HA 0.303 5.044 4.740 0.001 0.000 0.280 113 N C -1.264 173.839 175.510 -0.678 0.000 1.008 113 N CA -0.327 52.454 53.050 -0.450 0.000 0.894 113 N CB 1.659 39.910 38.487 -0.393 0.000 1.273 113 N HN 0.085 nan 8.380 nan 0.000 0.486 114 R N 1.748 121.820 120.500 -0.713 0.000 2.393 114 R HA 0.492 4.832 4.340 0.001 0.000 0.310 114 R C -1.023 174.781 176.300 -0.827 0.000 0.968 114 R CA -0.567 55.180 56.100 -0.587 0.000 0.867 114 R CB 1.210 31.392 30.300 -0.198 0.000 1.124 114 R HN 0.483 nan 8.270 nan 0.000 0.450 115 Y N -0.198 119.852 120.300 -0.416 0.000 2.512 115 Y HA 0.371 4.922 4.550 0.001 0.000 0.348 115 Y C 0.019 175.744 175.900 -0.291 0.000 0.990 115 Y CA -0.869 56.994 58.100 -0.394 0.000 1.033 115 Y CB 2.720 40.788 38.460 -0.654 0.000 1.259 115 Y HN 0.402 nan 8.280 nan 0.000 0.461 116 T N 3.985 118.546 114.554 0.011 0.000 2.864 116 T HA 0.426 4.777 4.350 0.001 0.000 0.299 116 T C -0.572 174.145 174.700 0.028 0.000 1.011 116 T CA -0.677 61.439 62.100 0.026 0.000 0.975 116 T CB -0.116 68.819 68.868 0.112 0.000 0.962 116 T HN 0.200 nan 8.240 nan 0.000 0.448 117 F N 1.514 121.504 119.950 0.066 0.000 2.586 117 F HA 0.318 4.846 4.527 0.001 0.000 0.335 117 F C 1.580 177.354 175.800 -0.043 0.000 1.210 117 F CA -0.617 57.318 58.000 -0.108 0.000 1.359 117 F CB 0.362 38.897 39.000 -0.777 0.000 1.142 117 F HN 0.633 nan 8.300 nan 0.000 0.606 118 A N 1.579 124.561 122.820 0.269 0.000 2.308 118 A HA 0.251 4.571 4.320 0.001 0.000 0.217 118 A C 0.013 177.700 177.584 0.171 0.000 1.216 118 A CA -0.015 52.123 52.037 0.169 0.000 0.864 118 A CB -0.906 18.215 19.000 0.203 0.000 0.902 118 A HN 0.503 nan 8.150 nan 0.000 0.499 119 F N -2.561 117.531 119.950 0.237 0.000 2.541 119 F HA 0.814 5.342 4.527 0.001 0.000 0.331 119 F C 0.572 176.538 175.800 0.277 0.000 1.057 119 F CA -1.552 56.553 58.000 0.175 0.000 0.975 119 F CB 0.186 39.248 39.000 0.103 0.000 1.246 119 F HN -0.018 nan 8.300 nan 0.000 0.484 120 G N -0.824 108.166 108.800 0.318 0.000 2.522 120 G HA2 0.433 4.393 3.960 0.001 0.000 0.304 120 G HA3 0.433 4.393 3.960 0.001 0.000 0.304 120 G C 0.408 175.243 174.900 -0.108 0.000 1.210 120 G CA -0.657 44.529 45.100 0.143 0.000 0.960 120 G HN 1.138 nan 8.290 nan 0.000 0.497 121 G N -1.056 107.444 108.800 -0.500 0.000 3.284 121 G HA2 0.133 4.094 3.960 0.001 0.000 0.236 121 G HA3 0.133 4.094 3.960 0.001 0.000 0.236 121 G C 0.534 175.094 174.900 -0.567 0.000 1.158 121 G CA -0.247 44.130 45.100 -1.205 0.000 0.774 121 G HN 0.816 nan 8.290 nan 0.000 0.545 122 N N -1.198 117.355 118.700 -0.246 0.000 2.482 122 N HA 0.113 4.854 4.740 0.001 0.000 0.260 122 N C 0.715 176.168 175.510 -0.095 0.000 1.236 122 N CA -0.579 52.383 53.050 -0.146 0.000 0.938 122 N CB 0.795 39.279 38.487 -0.005 0.000 1.128 122 N HN -0.001 nan 8.380 nan 0.000 0.448 123 Y N 0.122 120.417 120.300 -0.007 0.000 2.114 123 Y HA -0.211 4.339 4.550 0.001 0.000 0.282 123 Y C 1.711 177.613 175.900 0.003 0.000 1.165 123 Y CA 1.467 59.563 58.100 -0.006 0.000 1.148 123 Y CB -0.572 37.891 38.460 0.005 0.000 0.972 123 Y HN 0.614 nan 8.280 nan 0.000 0.504 124 D N -0.484 120.025 120.400 0.183 0.000 2.116 124 D HA -0.202 4.439 4.640 0.001 0.000 0.193 124 D C 2.353 178.698 176.300 0.074 0.000 0.998 124 D CA 1.583 55.647 54.000 0.107 0.000 0.836 124 D CB -0.246 40.607 40.800 0.087 0.000 0.951 124 D HN 0.094 nan 8.370 nan 0.000 0.449 125 R N 0.724 121.264 120.500 0.067 0.000 2.070 125 R HA -0.031 4.310 4.340 0.001 0.000 0.233 125 R C 2.444 178.754 176.300 0.017 0.000 1.137 125 R CA 1.130 57.259 56.100 0.049 0.000 0.945 125 R CB -0.974 29.379 30.300 0.089 0.000 0.845 125 R HN 0.203 nan 8.270 nan 0.000 0.430 126 L N 0.420 121.667 121.223 0.041 0.000 2.012 126 L HA -0.191 4.150 4.340 0.001 0.000 0.210 126 L C 2.411 179.306 176.870 0.040 0.000 1.073 126 L CA 2.006 56.873 54.840 0.046 0.000 0.748 126 L CB -0.576 41.549 42.059 0.111 0.000 0.891 126 L HN 0.349 nan 8.230 nan 0.000 0.431 127 E N -0.514 119.725 120.200 0.066 0.000 2.085 127 E HA -0.283 4.067 4.350 0.001 0.000 0.194 127 E C 2.197 178.800 176.600 0.006 0.000 0.994 127 E CA 1.043 57.465 56.400 0.037 0.000 0.801 127 E CB -0.185 29.537 29.700 0.036 0.000 0.743 127 E HN 0.419 nan 8.360 nan 0.000 0.453 128 Q N 1.098 120.899 119.800 0.001 0.000 2.084 128 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 128 Q C 2.211 178.183 176.000 -0.046 0.000 0.978 128 Q CA 1.306 57.099 55.803 -0.017 0.000 0.844 128 Q CB -0.106 28.625 28.738 -0.011 0.000 0.898 128 Q HN 0.360 nan 8.270 nan 0.000 0.426 129 L N 0.034 121.207 121.223 -0.082 0.000 2.156 129 L HA -0.080 4.261 4.340 0.001 0.000 0.208 129 L C 2.543 179.361 176.870 -0.087 0.000 1.095 129 L CA 0.878 55.637 54.840 -0.134 0.000 0.770 129 L CB -0.570 41.323 42.059 -0.276 0.000 0.914 129 L HN 0.154 nan 8.230 nan 0.000 0.439 130 A N -0.236 122.554 122.820 -0.050 0.000 1.968 130 A HA 0.100 4.420 4.320 0.001 0.000 0.217 130 A C 1.856 179.426 177.584 -0.024 0.000 1.169 130 A CA 1.160 53.180 52.037 -0.027 0.000 0.638 130 A CB -0.580 18.420 19.000 0.000 0.000 0.812 130 A HN 0.526 nan 8.150 nan 0.000 0.446 131 G N -1.452 107.335 108.800 -0.022 0.000 2.137 131 G HA2 -0.195 3.765 3.960 0.001 0.000 0.237 131 G HA3 -0.195 3.765 3.960 0.001 0.000 0.237 131 G C -0.277 174.616 174.900 -0.013 0.000 1.002 131 G CA 0.247 45.336 45.100 -0.018 0.000 0.702 131 G HN 0.589 nan 8.290 nan 0.000 0.515 132 N N -1.031 117.663 118.700 -0.011 0.000 2.504 132 N HA 0.478 5.218 4.740 0.001 0.000 0.268 132 N C -0.056 175.447 175.510 -0.013 0.000 1.184 132 N CA -0.661 52.382 53.050 -0.012 0.000 0.875 132 N CB 1.552 40.032 38.487 -0.012 0.000 1.630 132 N HN 0.128 nan 8.380 nan 0.000 0.486 133 L N 1.152 122.363 121.223 -0.020 0.000 2.469 133 L HA 0.426 4.767 4.340 0.001 0.000 0.253 133 L C 2.068 178.907 176.870 -0.051 0.000 1.143 133 L CA -0.541 54.280 54.840 -0.032 0.000 0.804 133 L CB 0.786 42.825 42.059 -0.033 0.000 1.214 133 L HN 0.420 nan 8.230 nan 0.000 0.476 134 R N 0.325 120.769 120.500 -0.094 0.000 2.096 134 R HA -0.165 4.176 4.340 0.001 0.000 0.235 134 R C 1.813 178.061 176.300 -0.086 0.000 1.127 134 R CA 1.646 57.670 56.100 -0.126 0.000 0.968 134 R CB -0.138 30.013 30.300 -0.249 0.000 0.861 134 R HN 0.705 nan 8.270 nan 0.000 0.440 135 E N 0.001 120.158 120.200 -0.072 0.000 2.515 135 E HA -0.127 4.224 4.350 0.001 0.000 0.201 135 E C 0.350 176.929 176.600 -0.035 0.000 1.071 135 E CA 0.831 57.201 56.400 -0.049 0.000 0.880 135 E CB 0.063 29.739 29.700 -0.041 0.000 0.828 135 E HN 0.211 nan 8.360 nan 0.000 0.540 136 N N 0.515 119.195 118.700 -0.034 0.000 2.299 136 N HA 0.271 5.012 4.740 0.001 0.000 0.246 136 N C -0.892 174.605 175.510 -0.022 0.000 1.254 136 N CA -0.048 52.987 53.050 -0.024 0.000 0.879 136 N CB 1.066 39.541 38.487 -0.020 0.000 1.214 136 N HN 0.169 nan 8.380 nan 0.000 0.510 137 I N 1.401 121.956 120.570 -0.025 0.000 2.439 137 I HA 0.177 4.348 4.170 0.001 0.000 0.283 137 I C -0.036 176.070 176.117 -0.018 0.000 1.023 137 I CA -0.564 60.725 61.300 -0.018 0.000 1.100 137 I CB 1.793 39.784 38.000 -0.015 0.000 1.238 137 I HN -0.208 nan 8.210 nan 0.000 0.445 138 E N 6.331 126.523 120.200 -0.013 0.000 2.392 138 E HA 0.372 4.723 4.350 0.001 0.000 0.264 138 E C -0.896 175.698 176.600 -0.010 0.000 1.024 138 E CA -0.063 56.329 56.400 -0.013 0.000 0.903 138 E CB 1.104 30.798 29.700 -0.011 0.000 0.963 138 E HN 0.413 nan 8.360 nan 0.000 0.432 139 L N 1.179 122.394 121.223 -0.013 0.000 2.323 139 L HA 0.798 5.138 4.340 0.001 0.000 0.265 139 L C 0.405 177.261 176.870 -0.024 0.000 1.012 139 L CA -0.606 54.226 54.840 -0.014 0.000 0.820 139 L CB 2.056 44.106 42.059 -0.014 0.000 1.334 139 L HN 0.799 nan 8.230 nan 0.000 0.427 140 G N 0.693 109.472 108.800 -0.035 0.000 2.369 140 G HA2 -0.116 3.845 3.960 0.001 0.000 0.293 140 G HA3 -0.116 3.845 3.960 0.001 0.000 0.293 140 G C -0.396 174.479 174.900 -0.042 0.000 1.301 140 G CA -0.247 44.823 45.100 -0.050 0.000 0.913 140 G HN 0.543 nan 8.290 nan 0.000 0.540 141 N N -0.526 118.149 118.700 -0.042 0.000 2.188 141 N HA 0.004 4.744 4.740 0.001 0.000 0.184 141 N C 2.365 177.872 175.510 -0.005 0.000 1.018 141 N CA 2.920 55.962 53.050 -0.015 0.000 0.858 141 N CB -0.329 38.145 38.487 -0.021 0.000 0.989 141 N HN 0.822 nan 8.380 nan 0.000 0.426 142 G N 0.560 109.353 108.800 -0.011 0.000 2.453 142 G HA2 -0.140 3.821 3.960 0.001 0.000 0.215 142 G HA3 -0.140 3.821 3.960 0.001 0.000 0.215 142 G C -0.670 174.230 174.900 -0.000 0.000 1.201 142 G CA 0.553 45.649 45.100 -0.006 0.000 0.784 142 G HN 0.344 nan 8.290 nan 0.000 0.545 143 P HA -0.073 nan 4.420 nan 0.000 0.218 143 P C 1.937 179.241 177.300 0.007 0.000 1.148 143 P CA 0.536 63.636 63.100 0.000 0.000 0.822 143 P CB -0.025 31.674 31.700 -0.002 0.000 0.784 144 L N 0.105 121.338 121.223 0.017 0.000 2.072 144 L HA -0.106 4.234 4.340 0.001 0.000 0.205 144 L C 2.287 179.174 176.870 0.029 0.000 1.079 144 L CA 1.893 56.756 54.840 0.037 0.000 0.752 144 L CB -1.322 40.782 42.059 0.075 0.000 0.906 144 L HN -0.154 nan 8.230 nan 0.000 0.436 145 E N 0.160 120.372 120.200 0.020 0.000 2.058 145 E HA -0.263 4.087 4.350 0.001 0.000 0.194 145 E C 1.938 178.541 176.600 0.005 0.000 0.997 145 E CA 2.113 58.518 56.400 0.009 0.000 0.801 145 E CB -0.218 29.488 29.700 0.010 0.000 0.746 145 E HN 0.659 nan 8.360 nan 0.000 0.450 146 E N 0.075 120.279 120.200 0.007 0.000 2.072 146 E HA -0.116 4.235 4.350 0.001 0.000 0.191 146 E C 2.165 178.762 176.600 -0.005 0.000 0.985 146 E CA 0.815 57.220 56.400 0.008 0.000 0.801 146 E CB -0.257 29.447 29.700 0.006 0.000 0.750 146 E HN 0.409 nan 8.360 nan 0.000 0.452 147 A N 1.670 124.478 122.820 -0.019 0.000 1.883 147 A HA -0.198 4.122 4.320 0.001 0.000 0.217 147 A C 2.237 179.774 177.584 -0.078 0.000 1.186 147 A CA 1.211 53.215 52.037 -0.056 0.000 0.624 147 A CB -0.715 18.259 19.000 -0.042 0.000 0.822 147 A HN 0.145 nan 8.150 nan 0.000 0.444 148 I N -0.439 120.105 120.570 -0.044 0.000 2.208 148 I HA -0.256 3.914 4.170 0.001 0.000 0.245 148 I C 2.724 178.819 176.117 -0.037 0.000 1.097 148 I CA 1.536 62.809 61.300 -0.046 0.000 1.363 148 I CB -0.299 37.687 38.000 -0.025 0.000 1.051 148 I HN 0.251 nan 8.210 nan 0.000 0.413 149 S N 0.404 116.096 115.700 -0.014 0.000 2.368 149 S HA -0.141 4.330 4.470 0.001 0.000 0.225 149 S C 2.232 176.910 174.600 0.130 0.000 1.030 149 S CA 1.330 59.552 58.200 0.037 0.000 0.999 149 S CB -0.264 62.995 63.200 0.099 0.000 0.844 149 S HN 0.546 nan 8.310 nan 0.000 0.459 150 A N 0.972 123.834 122.820 0.070 0.000 1.902 150 A HA -0.031 4.290 4.320 0.001 0.000 0.217 150 A C 2.040 179.631 177.584 0.011 0.000 1.181 150 A CA 1.197 53.273 52.037 0.065 0.000 0.623 150 A CB -0.653 18.331 19.000 -0.028 0.000 0.818 150 A HN 0.397 nan 8.150 nan 0.000 0.443 151 L N -2.022 119.118 121.223 -0.139 0.000 2.083 151 L HA -0.135 4.206 4.340 0.001 0.000 0.209 151 L C 2.360 179.258 176.870 0.047 0.000 1.083 151 L CA 1.827 56.500 54.840 -0.278 0.000 0.752 151 L CB -0.851 40.834 42.059 -0.624 0.000 0.899 151 L HN 0.595 nan 8.230 nan 0.000 0.433 152 Y N -1.482 118.767 120.300 -0.084 0.000 2.200 152 Y HA -0.264 4.286 4.550 0.001 0.000 0.290 152 Y C 1.636 177.456 175.900 -0.132 0.000 1.137 152 Y CA 1.539 59.562 58.100 -0.130 0.000 1.163 152 Y CB -0.158 38.093 38.460 -0.350 0.000 0.988 152 Y HN 0.178 nan 8.280 nan 0.000 0.518 153 Y N -1.228 119.222 120.300 0.250 0.000 2.470 153 Y HA 0.008 4.559 4.550 0.001 0.000 0.284 153 Y C 1.555 177.509 175.900 0.090 0.000 1.188 153 Y CA -0.399 57.794 58.100 0.153 0.000 1.269 153 Y CB -0.975 37.578 38.460 0.155 0.000 1.094 153 Y HN 0.264 nan 8.280 nan 0.000 0.518 154 Y N 1.152 121.504 120.300 0.087 0.000 2.133 154 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 154 Y C 2.587 178.494 175.900 0.013 0.000 1.134 154 Y CA 1.738 59.844 58.100 0.010 0.000 1.133 154 Y CB -0.509 37.896 38.460 -0.091 0.000 0.987 154 Y HN 0.159 nan 8.280 nan 0.000 0.502 155 S N -1.533 114.166 115.700 -0.003 0.000 2.469 155 S HA -0.154 4.316 4.470 0.001 0.000 0.238 155 S C 1.605 176.164 174.600 -0.068 0.000 0.998 155 S CA 1.304 59.495 58.200 -0.015 0.000 0.957 155 S CB -1.272 62.032 63.200 0.173 0.000 0.764 155 S HN 0.622 nan 8.310 nan 0.000 0.514 156 T N -3.196 111.342 114.554 -0.027 0.000 3.105 156 T HA 0.543 4.894 4.350 0.001 0.000 0.253 156 T C 1.411 176.089 174.700 -0.037 0.000 1.047 156 T CA 0.369 62.469 62.100 0.001 0.000 0.944 156 T CB -0.127 68.794 68.868 0.090 0.000 1.016 156 T HN 1.126 nan 8.240 nan 0.000 0.544 157 G N 0.349 109.080 108.800 -0.116 0.000 2.148 157 G HA2 -0.200 3.761 3.960 0.001 0.000 0.254 157 G HA3 -0.200 3.761 3.960 0.001 0.000 0.254 157 G C 0.979 175.844 174.900 -0.059 0.000 0.981 157 G CA 0.011 45.038 45.100 -0.121 0.000 0.670 157 G HN 0.911 nan 8.290 nan 0.000 0.528 158 G N -1.000 107.797 108.800 -0.005 0.000 2.551 158 G HA2 0.336 4.297 3.960 0.001 0.000 0.216 158 G HA3 0.336 4.297 3.960 0.001 0.000 0.216 158 G C 0.647 175.572 174.900 0.043 0.000 1.137 158 G CA 1.450 46.552 45.100 0.003 0.000 0.798 158 G HN 0.736 nan 8.290 nan 0.000 0.536 159 T N 1.977 116.591 114.554 0.100 0.000 2.771 159 T HA 0.436 4.786 4.350 0.001 0.000 0.281 159 T C -0.412 174.380 174.700 0.153 0.000 0.982 159 T CA -0.561 61.624 62.100 0.143 0.000 0.978 159 T CB 2.022 71.026 68.868 0.227 0.000 0.930 159 T HN -0.027 nan 8.240 nan 0.000 0.447 160 Q N 1.968 121.820 119.800 0.088 0.000 2.394 160 Q HA 0.188 4.528 4.340 0.001 0.000 0.248 160 Q C 1.272 177.330 176.000 0.097 0.000 0.992 160 Q CA -0.513 55.337 55.803 0.078 0.000 0.888 160 Q CB 0.932 29.688 28.738 0.031 0.000 1.257 160 Q HN 0.561 nan 8.270 nan 0.000 0.462 161 L N 4.598 125.881 121.223 0.099 0.000 2.013 161 L HA -0.150 4.190 4.340 0.001 0.000 0.212 161 L C -0.993 175.848 176.870 -0.049 0.000 1.073 161 L CA 2.256 57.117 54.840 0.035 0.000 0.753 161 L CB -1.469 40.592 42.059 0.003 0.000 0.890 161 L HN 0.528 nan 8.230 nan 0.000 0.432 162 P HA -0.105 nan 4.420 nan 0.000 0.217 162 P C 1.599 178.875 177.300 -0.039 0.000 1.150 162 P CA 1.777 64.849 63.100 -0.046 0.000 0.832 162 P CB -0.134 31.547 31.700 -0.031 0.000 0.787 163 T N -0.406 114.131 114.554 -0.029 0.000 2.904 163 T HA -0.079 4.271 4.350 0.001 0.000 0.267 163 T C 1.616 176.266 174.700 -0.084 0.000 1.059 163 T CA 0.688 62.767 62.100 -0.036 0.000 1.137 163 T CB -0.731 68.129 68.868 -0.013 0.000 0.879 163 T HN -0.004 nan 8.240 nan 0.000 0.467 164 L N 1.410 122.564 121.223 -0.114 0.000 2.056 164 L HA 0.184 4.525 4.340 0.001 0.000 0.207 164 L C 2.539 179.245 176.870 -0.274 0.000 1.078 164 L CA 1.721 56.389 54.840 -0.286 0.000 0.749 164 L CB -0.912 40.929 42.059 -0.364 0.000 0.901 164 L HN 0.178 nan 8.230 nan 0.000 0.433 165 A N -0.167 122.613 122.820 -0.067 0.000 1.877 165 A HA -0.243 4.078 4.320 0.001 0.000 0.216 165 A C 2.545 180.185 177.584 0.094 0.000 1.186 165 A CA 1.750 53.853 52.037 0.109 0.000 0.620 165 A CB -0.698 18.304 19.000 0.005 0.000 0.822 165 A HN 0.516 nan 8.150 nan 0.000 0.443 166 R N -0.196 120.310 120.500 0.011 0.000 2.105 166 R HA -0.117 4.224 4.340 0.001 0.000 0.239 166 R C 2.248 178.555 176.300 0.012 0.000 1.135 166 R CA 1.820 57.930 56.100 0.017 0.000 0.967 166 R CB -0.317 29.978 30.300 -0.008 0.000 0.861 166 R HN 0.470 nan 8.270 nan 0.000 0.442 167 S N 0.190 115.847 115.700 -0.071 0.000 2.368 167 S HA -0.112 4.358 4.470 0.001 0.000 0.225 167 S C 1.510 176.074 174.600 -0.061 0.000 1.030 167 S CA 1.292 59.414 58.200 -0.130 0.000 0.999 167 S CB -0.311 62.712 63.200 -0.294 0.000 0.844 167 S HN 0.255 nan 8.310 nan 0.000 0.459 168 F N 1.659 121.626 119.950 0.028 0.000 2.095 168 F HA -0.038 4.489 4.527 0.000 0.000 0.298 168 F C 2.066 177.934 175.800 0.113 0.000 1.104 168 F CA 0.431 58.491 58.000 0.100 0.000 1.232 168 F CB -0.815 38.319 39.000 0.223 0.000 0.987 168 F HN 0.153 nan 8.300 nan 0.000 0.475 169 I N -0.429 120.327 120.570 0.309 0.000 2.335 169 I HA -0.320 3.850 4.170 0.001 0.000 0.251 169 I C 2.285 178.512 176.117 0.184 0.000 1.129 169 I CA 1.271 62.727 61.300 0.261 0.000 1.402 169 I CB -0.444 37.668 38.000 0.187 0.000 1.069 169 I HN 0.116 nan 8.210 nan 0.000 0.424 170 I N -0.328 120.317 120.570 0.125 0.000 2.233 170 I HA -0.279 3.892 4.170 0.001 0.000 0.243 170 I C 2.623 178.806 176.117 0.110 0.000 1.093 170 I CA 1.047 62.399 61.300 0.085 0.000 1.380 170 I CB -0.378 37.648 38.000 0.045 0.000 1.067 170 I HN 0.318 nan 8.210 nan 0.000 0.413 171 C N 0.864 120.243 119.300 0.131 0.000 2.429 171 C HA -0.129 4.332 4.460 0.001 0.000 0.277 171 C C 2.749 177.840 174.990 0.169 0.000 1.262 171 C CA 0.615 59.725 59.018 0.153 0.000 1.733 171 C CB -0.796 27.046 27.740 0.169 0.000 2.010 171 C HN 0.423 nan 8.230 nan 0.000 0.483 172 I N 0.443 121.123 120.570 0.184 0.000 2.226 172 I HA -0.265 3.906 4.170 0.001 0.000 0.245 172 I C 2.658 178.846 176.117 0.118 0.000 1.100 172 I CA 1.605 62.981 61.300 0.127 0.000 1.374 172 I CB -0.516 37.538 38.000 0.090 0.000 1.057 172 I HN 0.483 nan 8.210 nan 0.000 0.413 173 Q N -0.088 119.808 119.800 0.160 0.000 2.137 173 Q HA -0.065 4.275 4.340 0.001 0.000 0.198 173 Q C 2.199 178.267 176.000 0.113 0.000 0.960 173 Q CA 1.170 57.052 55.803 0.131 0.000 0.847 173 Q CB -0.019 28.776 28.738 0.095 0.000 0.915 173 Q HN 0.508 nan 8.270 nan 0.000 0.448 174 M N -0.411 119.262 119.600 0.121 0.000 2.562 174 M HA 0.004 4.484 4.480 0.001 0.000 0.257 174 M C 1.362 177.795 176.300 0.222 0.000 1.099 174 M CA 0.958 56.349 55.300 0.151 0.000 1.099 174 M CB 0.337 33.001 32.600 0.106 0.000 1.427 174 M HN 0.213 nan 8.290 nan 0.000 0.489 175 I N -2.213 118.454 120.570 0.161 0.000 3.534 175 I HA -0.028 4.142 4.170 0.001 0.000 0.251 175 I C 2.111 178.228 176.117 0.001 0.000 1.136 175 I CA 0.266 61.642 61.300 0.128 0.000 1.475 175 I CB -0.069 38.048 38.000 0.194 0.000 1.526 175 I HN -0.018 nan 8.210 nan 0.000 0.454 176 S N 0.820 116.514 115.700 -0.011 0.000 2.345 176 S HA -0.126 4.344 4.470 0.001 0.000 0.220 176 S C 1.809 176.321 174.600 -0.147 0.000 1.031 176 S CA 1.224 59.357 58.200 -0.112 0.000 0.996 176 S CB -0.231 62.871 63.200 -0.165 0.000 0.882 176 S HN 0.326 nan 8.310 nan 0.000 0.445 177 E N 1.787 121.951 120.200 -0.060 0.000 2.085 177 E HA -0.091 4.259 4.350 0.001 0.000 0.194 177 E C 2.345 179.007 176.600 0.104 0.000 0.994 177 E CA 1.158 57.577 56.400 0.031 0.000 0.801 177 E CB -0.609 29.161 29.700 0.118 0.000 0.743 177 E HN 0.489 nan 8.360 nan 0.000 0.453 178 A N 1.548 124.418 122.820 0.083 0.000 1.940 178 A HA -0.102 4.218 4.320 0.001 0.000 0.219 178 A C 2.431 180.010 177.584 -0.008 0.000 1.176 178 A CA 2.095 54.189 52.037 0.094 0.000 0.631 178 A CB -0.544 18.541 19.000 0.140 0.000 0.814 178 A HN 0.274 nan 8.150 nan 0.000 0.446 179 A N -0.279 122.479 122.820 -0.102 0.000 1.930 179 A HA -0.136 4.185 4.320 0.001 0.000 0.217 179 A C 2.243 179.733 177.584 -0.157 0.000 1.175 179 A CA 1.478 53.418 52.037 -0.162 0.000 0.627 179 A CB -0.394 18.489 19.000 -0.194 0.000 0.815 179 A HN 0.559 nan 8.150 nan 0.000 0.443 180 R N -2.164 118.192 120.500 -0.239 0.000 2.090 180 R HA 0.078 4.418 4.340 0.001 0.000 0.228 180 R C -0.647 175.349 176.300 -0.506 0.000 1.110 180 R CA 0.612 56.432 56.100 -0.467 0.000 0.973 180 R CB -0.048 29.672 30.300 -0.966 0.000 0.869 180 R HN 0.472 nan 8.270 nan 0.000 0.440 181 F N -0.012 119.945 119.950 0.012 0.000 2.507 181 F HA 0.231 4.759 4.527 0.001 0.000 0.328 181 F C 0.819 176.682 175.800 0.104 0.000 1.136 181 F CA -0.925 57.135 58.000 0.100 0.000 0.930 181 F CB 2.043 41.128 39.000 0.141 0.000 1.166 181 F HN -0.296 nan 8.300 nan 0.000 0.436 182 Q N 1.508 121.474 119.800 0.278 0.000 2.124 182 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 182 Q C 1.727 177.856 176.000 0.216 0.000 0.977 182 Q CA 1.771 57.687 55.803 0.187 0.000 0.850 182 Q CB -0.319 28.511 28.738 0.154 0.000 0.901 182 Q HN 0.796 nan 8.270 nan 0.000 0.429 183 Y N 0.847 121.257 120.300 0.183 0.000 2.081 183 Y HA -0.288 4.263 4.550 0.001 0.000 0.280 183 Y C 1.804 177.767 175.900 0.105 0.000 1.163 183 Y CA 1.803 59.980 58.100 0.128 0.000 1.135 183 Y CB -0.148 38.379 38.460 0.111 0.000 0.970 183 Y HN 0.058 nan 8.280 nan 0.000 0.498 184 I N 0.108 120.856 120.570 0.295 0.000 2.286 184 I HA -0.281 3.889 4.170 0.001 0.000 0.248 184 I C 2.536 178.721 176.117 0.114 0.000 1.115 184 I CA 1.798 63.202 61.300 0.174 0.000 1.392 184 I CB -0.534 37.602 38.000 0.226 0.000 1.065 184 I HN 0.385 nan 8.210 nan 0.000 0.418 185 E N 1.315 121.606 120.200 0.151 0.000 2.118 185 E HA -0.209 4.142 4.350 0.001 0.000 0.195 185 E C 2.251 178.936 176.600 0.142 0.000 0.992 185 E CA 1.442 57.944 56.400 0.171 0.000 0.804 185 E CB -0.180 29.574 29.700 0.090 0.000 0.741 185 E HN 0.517 nan 8.360 nan 0.000 0.458 186 G N 0.933 109.752 108.800 0.033 0.000 2.418 186 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 186 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 186 G C 1.397 176.253 174.900 -0.074 0.000 1.158 186 G CA 0.698 45.778 45.100 -0.034 0.000 0.771 186 G HN 0.286 nan 8.290 nan 0.000 0.545 187 E N -0.244 119.869 120.200 -0.145 0.000 2.110 187 E HA -0.090 4.261 4.350 0.001 0.000 0.193 187 E C 2.621 179.188 176.600 -0.054 0.000 0.988 187 E CA 0.745 57.072 56.400 -0.122 0.000 0.804 187 E CB -0.139 29.476 29.700 -0.141 0.000 0.745 187 E HN 0.305 nan 8.360 nan 0.000 0.458 188 M N 0.161 119.744 119.600 -0.028 0.000 2.175 188 M HA -0.081 4.399 4.480 0.001 0.000 0.264 188 M C 2.087 178.296 176.300 -0.152 0.000 1.063 188 M CA 1.291 56.527 55.300 -0.107 0.000 1.119 188 M CB -0.841 31.684 32.600 -0.126 0.000 1.377 188 M HN 0.015 nan 8.290 nan 0.000 0.415 189 R N -0.565 119.927 120.500 -0.013 0.000 2.083 189 R HA -0.111 4.230 4.340 0.001 0.000 0.237 189 R C 2.267 178.539 176.300 -0.046 0.000 1.137 189 R CA 1.929 58.039 56.100 0.017 0.000 0.951 189 R CB -0.756 29.604 30.300 0.099 0.000 0.851 189 R HN 0.343 nan 8.270 nan 0.000 0.434 190 T N 0.561 115.105 114.554 -0.018 0.000 2.684 190 T HA -0.166 4.185 4.350 0.001 0.000 0.267 190 T C 1.775 176.501 174.700 0.042 0.000 1.036 190 T CA 1.431 63.553 62.100 0.037 0.000 1.148 190 T CB -0.154 68.765 68.868 0.086 0.000 0.863 190 T HN 0.290 nan 8.240 nan 0.000 0.436 191 R N 0.246 120.745 120.500 -0.001 0.000 2.091 191 R HA -0.019 4.322 4.340 0.001 0.000 0.238 191 R C 2.456 178.730 176.300 -0.042 0.000 1.136 191 R CA 1.357 57.453 56.100 -0.006 0.000 0.959 191 R CB -0.492 29.780 30.300 -0.047 0.000 0.856 191 R HN 0.426 nan 8.270 nan 0.000 0.437 192 I N 0.053 120.562 120.570 -0.101 0.000 2.202 192 I HA -0.274 3.897 4.170 0.001 0.000 0.242 192 I C 2.753 178.791 176.117 -0.132 0.000 1.091 192 I CA 1.167 62.403 61.300 -0.106 0.000 1.368 192 I CB -0.363 37.568 38.000 -0.115 0.000 1.058 192 I HN 0.166 nan 8.210 nan 0.000 0.410 193 R N 0.919 121.284 120.500 -0.226 0.000 2.096 193 R HA -0.224 4.117 4.340 0.001 0.000 0.240 193 R C 1.702 177.690 176.300 -0.520 0.000 1.139 193 R CA 2.061 57.899 56.100 -0.437 0.000 0.952 193 R CB -0.263 29.619 30.300 -0.696 0.000 0.854 193 R HN 0.312 nan 8.270 nan 0.000 0.436 194 Y N 0.233 120.522 120.300 -0.019 0.000 2.468 194 Y HA 0.203 4.753 4.550 0.001 0.000 0.268 194 Y C 0.191 176.077 175.900 -0.024 0.000 1.177 194 Y CA -0.165 57.923 58.100 -0.020 0.000 1.265 194 Y CB -0.325 38.123 38.460 -0.021 0.000 1.103 194 Y HN 0.231 nan 8.280 nan 0.000 0.522 195 N N 1.675 120.395 118.700 0.033 0.000 2.705 195 N HA -0.228 4.513 4.740 0.001 0.000 0.255 195 N C -1.096 174.434 175.510 0.033 0.000 1.008 195 N CA 0.245 53.303 53.050 0.013 0.000 0.742 195 N CB -0.419 38.068 38.487 -0.000 0.000 0.906 195 N HN 0.028 nan 8.380 nan 0.000 0.541 196 R N 0.911 121.437 120.500 0.045 0.000 2.664 196 R HA 0.429 4.770 4.340 0.001 0.000 0.286 196 R C 0.290 176.595 176.300 0.009 0.000 0.967 196 R CA -0.710 55.410 56.100 0.034 0.000 0.933 196 R CB 1.171 31.503 30.300 0.053 0.000 1.146 196 R HN 0.421 nan 8.270 nan 0.000 0.468 197 R N 1.104 121.605 120.500 0.002 0.000 2.312 197 R HA 0.316 4.657 4.340 0.001 0.000 0.310 197 R C -1.081 175.215 176.300 -0.008 0.000 1.064 197 R CA -0.092 56.004 56.100 -0.006 0.000 0.983 197 R CB 0.464 30.760 30.300 -0.007 0.000 1.139 197 R HN 0.812 nan 8.270 nan 0.000 0.536 198 S N 2.210 117.904 115.700 -0.010 0.000 2.568 198 S HA 0.747 5.217 4.470 0.001 0.000 0.293 198 S C -0.224 174.367 174.600 -0.014 0.000 1.089 198 S CA -0.884 57.309 58.200 -0.011 0.000 0.945 198 S CB 1.969 65.164 63.200 -0.010 0.000 1.077 198 S HN 0.620 nan 8.310 nan 0.000 0.485 199 A N 2.387 125.198 122.820 -0.016 0.000 2.366 199 A HA 0.668 4.989 4.320 0.001 0.000 0.249 199 A C -2.288 175.284 177.584 -0.020 0.000 1.084 199 A CA -1.567 50.458 52.037 -0.020 0.000 0.794 199 A CB -0.714 18.273 19.000 -0.023 0.000 1.034 199 A HN 0.751 nan 8.150 nan 0.000 0.491 200 P HA 0.158 nan 4.420 nan 0.000 0.271 200 P C -0.957 176.332 177.300 -0.017 0.000 1.220 200 P CA -0.065 63.022 63.100 -0.023 0.000 0.768 200 P CB 0.551 32.226 31.700 -0.042 0.000 0.848 201 D N 3.650 124.052 120.400 0.003 0.000 2.383 201 D HA 0.167 4.807 4.640 0.001 0.000 0.248 201 D C -1.870 174.433 176.300 0.006 0.000 1.170 201 D CA -2.047 51.958 54.000 0.007 0.000 0.977 201 D CB -0.659 40.154 40.800 0.023 0.000 1.120 201 D HN 0.078 nan 8.370 nan 0.000 0.481 202 P HA -0.203 nan 4.420 nan 0.000 0.217 202 P C 1.319 178.616 177.300 -0.004 0.000 1.148 202 P CA 2.046 65.144 63.100 -0.003 0.000 0.828 202 P CB -0.073 31.629 31.700 0.003 0.000 0.783 203 S N -1.590 114.117 115.700 0.012 0.000 2.383 203 S HA -0.108 4.362 4.470 0.001 0.000 0.227 203 S C 1.958 176.524 174.600 -0.057 0.000 1.026 203 S CA 1.343 59.524 58.200 -0.031 0.000 0.981 203 S CB -1.639 61.550 63.200 -0.019 0.000 0.818 203 S HN -0.028 nan 8.310 nan 0.000 0.472 204 V N 2.377 122.314 119.914 0.039 0.000 2.307 204 V HA -0.098 4.022 4.120 0.001 0.000 0.245 204 V C 2.607 178.651 176.094 -0.083 0.000 1.045 204 V CA 1.379 63.684 62.300 0.007 0.000 1.024 204 V CB -0.741 31.108 31.823 0.042 0.000 0.651 204 V HN 0.429 nan 8.190 nan 0.000 0.449 205 I N 0.391 120.920 120.570 -0.069 0.000 2.142 205 I HA -0.228 3.942 4.170 0.001 0.000 0.240 205 I C 2.597 178.668 176.117 -0.077 0.000 1.078 205 I CA 2.055 63.302 61.300 -0.088 0.000 1.343 205 I CB -1.740 36.216 38.000 -0.073 0.000 1.046 205 I HN 0.320 nan 8.210 nan 0.000 0.405 206 T N 1.754 116.269 114.554 -0.065 0.000 2.759 206 T HA -0.150 4.200 4.350 0.001 0.000 0.269 206 T C 2.137 176.785 174.700 -0.087 0.000 1.042 206 T CA 1.223 63.291 62.100 -0.053 0.000 1.140 206 T CB -0.304 68.545 68.868 -0.032 0.000 0.864 206 T HN 0.224 nan 8.240 nan 0.000 0.455 207 L N 0.343 121.445 121.223 -0.201 0.000 2.027 207 L HA -0.066 4.275 4.340 0.001 0.000 0.206 207 L C 2.742 179.456 176.870 -0.259 0.000 1.074 207 L CA 1.384 55.979 54.840 -0.407 0.000 0.745 207 L CB -0.498 41.027 42.059 -0.889 0.000 0.898 207 L HN 0.289 nan 8.230 nan 0.000 0.433 208 E N 0.162 120.262 120.200 -0.168 0.000 2.070 208 E HA -0.238 4.113 4.350 0.001 0.000 0.197 208 E C 1.884 178.608 176.600 0.207 0.000 1.004 208 E CA 1.454 57.900 56.400 0.076 0.000 0.805 208 E CB -0.072 29.644 29.700 0.026 0.000 0.744 208 E HN 0.447 nan 8.360 nan 0.000 0.451 209 N N -0.093 118.679 118.700 0.121 0.000 2.309 209 N HA -0.048 4.693 4.740 0.001 0.000 0.182 209 N C 1.270 176.886 175.510 0.176 0.000 1.018 209 N CA 0.772 53.913 53.050 0.152 0.000 0.876 209 N CB 0.112 38.645 38.487 0.077 0.000 0.972 209 N HN -0.036 nan 8.380 nan 0.000 0.434 210 S N -0.483 115.321 115.700 0.174 0.000 2.556 210 S HA 0.028 4.498 4.470 0.001 0.000 0.216 210 S C 1.176 175.952 174.600 0.292 0.000 0.970 210 S CA -0.652 57.648 58.200 0.168 0.000 0.912 210 S CB 0.104 63.353 63.200 0.082 0.000 0.790 210 S HN 0.446 nan 8.310 nan 0.000 0.504 211 W N 3.272 124.728 121.300 0.261 0.000 2.302 211 W HA -0.204 4.456 4.660 0.001 0.000 0.320 211 W C 2.141 178.735 176.519 0.124 0.000 1.241 211 W CA 1.793 59.318 57.345 0.300 0.000 1.264 211 W CB -1.000 28.649 29.460 0.316 0.000 1.154 211 W HN 0.294 nan 8.180 nan 0.000 0.483 212 G N -0.244 108.607 108.800 0.085 0.000 2.418 212 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 212 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 212 G C 1.506 176.295 174.900 -0.186 0.000 1.158 212 G CA 1.266 46.258 45.100 -0.180 0.000 0.771 212 G HN 0.262 nan 8.290 nan 0.000 0.545 213 R N 0.340 120.787 120.500 -0.089 0.000 2.066 213 R HA 0.114 4.455 4.340 0.001 0.000 0.232 213 R C 2.562 178.737 176.300 -0.209 0.000 1.131 213 R CA 1.125 57.146 56.100 -0.133 0.000 0.955 213 R CB -0.791 29.460 30.300 -0.083 0.000 0.851 213 R HN 0.386 nan 8.270 nan 0.000 0.432 214 L N -0.186 120.953 121.223 -0.140 0.000 2.012 214 L HA -0.173 4.167 4.340 0.001 0.000 0.210 214 L C 2.388 179.127 176.870 -0.219 0.000 1.073 214 L CA 1.739 56.494 54.840 -0.142 0.000 0.748 214 L CB -0.511 41.586 42.059 0.063 0.000 0.891 214 L HN 0.205 nan 8.230 nan 0.000 0.431 215 S N -0.871 114.659 115.700 -0.285 0.000 2.368 215 S HA -0.179 4.292 4.470 0.001 0.000 0.225 215 S C 2.001 176.425 174.600 -0.294 0.000 1.030 215 S CA 1.864 59.860 58.200 -0.340 0.000 0.999 215 S CB -0.322 62.529 63.200 -0.581 0.000 0.844 215 S HN 0.475 nan 8.310 nan 0.000 0.459 216 T N 2.326 116.702 114.554 -0.297 0.000 2.732 216 T HA 0.036 4.387 4.350 0.001 0.000 0.261 216 T C 2.218 176.735 174.700 -0.305 0.000 1.040 216 T CA 1.108 63.049 62.100 -0.265 0.000 1.145 216 T CB -0.605 68.129 68.868 -0.225 0.000 0.866 216 T HN 0.439 nan 8.240 nan 0.000 0.427 217 A N 1.414 123.967 122.820 -0.445 0.000 1.892 217 A HA -0.119 4.201 4.320 0.001 0.000 0.218 217 A C 2.293 179.516 177.584 -0.601 0.000 1.188 217 A CA 1.539 53.128 52.037 -0.747 0.000 0.631 217 A CB -0.983 17.157 19.000 -1.434 0.000 0.822 217 A HN 0.509 nan 8.150 nan 0.000 0.447 218 I N -0.844 119.496 120.570 -0.384 0.000 2.076 218 I HA -0.351 3.819 4.170 0.001 0.000 0.237 218 I C 2.858 178.952 176.117 -0.038 0.000 1.059 218 I CA 1.976 63.267 61.300 -0.016 0.000 1.317 218 I CB -0.619 37.393 38.000 0.021 0.000 1.037 218 I HN 0.437 nan 8.210 nan 0.000 0.398 219 Q N 0.218 119.961 119.800 -0.095 0.000 2.181 219 Q HA -0.210 4.130 4.340 0.001 0.000 0.205 219 Q C 1.653 177.606 176.000 -0.078 0.000 0.980 219 Q CA 1.222 56.971 55.803 -0.090 0.000 0.862 219 Q CB -0.011 28.616 28.738 -0.185 0.000 0.905 219 Q HN 0.474 nan 8.270 nan 0.000 0.429 220 E N 0.435 120.572 120.200 -0.104 0.000 2.479 220 E HA 0.022 4.372 4.350 0.001 0.000 0.193 220 E C 0.515 177.098 176.600 -0.029 0.000 1.049 220 E CA 0.119 56.473 56.400 -0.078 0.000 0.870 220 E CB 0.337 29.972 29.700 -0.110 0.000 0.944 220 E HN 0.242 nan 8.360 nan 0.000 0.492 221 S N 1.387 117.091 115.700 0.006 0.000 2.576 221 S HA 0.039 4.510 4.470 0.001 0.000 0.272 221 S C 0.485 175.128 174.600 0.072 0.000 1.352 221 S CA -0.483 57.767 58.200 0.084 0.000 1.021 221 S CB 0.903 64.201 63.200 0.162 0.000 0.887 221 S HN -0.012 nan 8.310 nan 0.000 0.542 222 N N 1.543 120.288 118.700 0.074 0.000 2.558 222 N HA 0.129 4.870 4.740 0.001 0.000 0.233 222 N C -0.392 175.158 175.510 0.066 0.000 1.038 222 N CA 0.098 53.184 53.050 0.059 0.000 0.934 222 N CB 0.026 38.540 38.487 0.045 0.000 1.175 222 N HN 0.755 nan 8.380 nan 0.000 0.512 223 Q N 1.160 121.021 119.800 0.101 0.000 2.481 223 Q HA -0.242 4.098 4.340 0.001 0.000 0.258 223 Q C 0.737 176.807 176.000 0.116 0.000 0.961 223 Q CA 0.976 56.863 55.803 0.141 0.000 1.121 223 Q CB -1.479 27.308 28.738 0.080 0.000 1.503 223 Q HN 0.951 nan 8.270 nan 0.000 0.544 224 G N -2.244 106.542 108.800 -0.023 0.000 2.195 224 G HA2 -0.190 3.771 3.960 0.001 0.000 0.224 224 G HA3 -0.190 3.771 3.960 0.001 0.000 0.224 224 G C 0.122 174.930 174.900 -0.154 0.000 0.990 224 G CA -0.100 44.836 45.100 -0.274 0.000 0.639 224 G HN 1.055 nan 8.290 nan 0.000 0.514 225 A N 0.936 123.734 122.820 -0.037 0.000 2.289 225 A HA 0.712 5.033 4.320 0.001 0.000 0.298 225 A C 0.039 177.718 177.584 0.158 0.000 1.208 225 A CA -0.438 51.585 52.037 -0.024 0.000 0.845 225 A CB 0.199 19.200 19.000 0.003 0.000 1.125 225 A HN 0.483 nan 8.150 nan 0.000 0.517 226 F N 1.564 121.504 119.950 -0.017 0.000 2.429 226 F HA 0.374 4.902 4.527 0.001 0.000 0.348 226 F C 1.540 177.332 175.800 -0.014 0.000 1.109 226 F CA -0.466 57.515 58.000 -0.033 0.000 1.232 226 F CB 0.650 39.617 39.000 -0.053 0.000 1.157 226 F HN 0.713 nan 8.300 nan 0.000 0.564 227 A N 2.261 125.175 122.820 0.158 0.000 1.873 227 A HA -0.010 4.311 4.320 0.001 0.000 0.215 227 A C 0.848 178.476 177.584 0.073 0.000 1.186 227 A CA 1.558 53.640 52.037 0.076 0.000 0.616 227 A CB -0.547 18.463 19.000 0.017 0.000 0.823 227 A HN 0.642 nan 8.150 nan 0.000 0.442 228 S N -0.561 115.170 115.700 0.053 0.000 2.536 228 S HA 0.647 5.117 4.470 0.001 0.000 0.287 228 S C -3.085 171.521 174.600 0.011 0.000 1.101 228 S CA -1.603 56.608 58.200 0.018 0.000 0.950 228 S CB 2.193 65.376 63.200 -0.029 0.000 1.056 228 S HN 0.193 nan 8.310 nan 0.000 0.481 229 P HA 0.389 nan 4.420 nan 0.000 0.272 229 P C -0.919 176.278 177.300 -0.171 0.000 1.230 229 P CA -0.430 62.530 63.100 -0.233 0.000 0.788 229 P CB 0.527 31.812 31.700 -0.691 0.000 0.949 230 I N 1.190 121.669 120.570 -0.152 0.000 2.406 230 I HA 0.220 4.391 4.170 0.001 0.000 0.290 230 I C 0.634 176.622 176.117 -0.216 0.000 0.999 230 I CA -0.765 60.448 61.300 -0.146 0.000 1.124 230 I CB 1.847 39.789 38.000 -0.097 0.000 1.289 230 I HN 0.306 nan 8.210 nan 0.000 0.441 231 Q N 6.971 126.662 119.800 -0.182 0.000 2.294 231 Q HA 0.522 4.862 4.340 0.001 0.000 0.257 231 Q C -1.431 174.464 176.000 -0.174 0.000 0.955 231 Q CA -0.253 55.437 55.803 -0.189 0.000 0.936 231 Q CB 1.107 29.777 28.738 -0.113 0.000 1.188 231 Q HN 0.617 nan 8.270 nan 0.000 0.420 232 L N 2.025 123.088 121.223 -0.266 0.000 2.260 232 L HA 0.563 4.904 4.340 0.001 0.000 0.265 232 L C -0.410 176.526 176.870 0.110 0.000 1.015 232 L CA -1.057 53.701 54.840 -0.137 0.000 0.826 232 L CB 2.101 44.008 42.059 -0.252 0.000 1.373 232 L HN 0.594 nan 8.230 nan 0.000 0.450 233 Q N 0.044 119.978 119.800 0.223 0.000 2.397 233 Q HA 0.474 4.814 4.340 0.001 0.000 0.275 233 Q C -1.184 174.908 176.000 0.153 0.000 1.090 233 Q CA -0.802 55.129 55.803 0.214 0.000 0.809 233 Q CB 3.208 31.993 28.738 0.078 0.000 1.362 233 Q HN 0.417 nan 8.270 nan 0.000 0.431 234 R N 0.681 121.194 120.500 0.021 0.000 2.549 234 R HA 0.347 4.688 4.340 0.001 0.000 0.259 234 R C 1.018 177.293 176.300 -0.041 0.000 1.095 234 R CA -0.405 55.614 56.100 -0.135 0.000 1.148 234 R CB 0.606 30.760 30.300 -0.244 0.000 1.181 234 R HN 0.577 nan 8.270 nan 0.000 0.571 235 R N 0.869 121.353 120.500 -0.027 0.000 2.117 235 R HA -0.169 4.172 4.340 0.001 0.000 0.243 235 R C 1.367 177.665 176.300 -0.004 0.000 1.143 235 R CA 2.052 58.157 56.100 0.008 0.000 0.968 235 R CB -0.358 29.957 30.300 0.024 0.000 0.863 235 R HN 0.584 nan 8.270 nan 0.000 0.444 236 N N -0.119 118.571 118.700 -0.017 0.000 2.434 236 N HA 0.025 4.765 4.740 0.001 0.000 0.196 236 N C 0.801 176.308 175.510 -0.005 0.000 1.183 236 N CA 0.850 53.893 53.050 -0.012 0.000 0.849 236 N CB 0.329 38.806 38.487 -0.017 0.000 0.992 236 N HN 0.296 nan 8.380 nan 0.000 0.460 237 G N -0.453 108.346 108.800 -0.001 0.000 2.155 237 G HA2 -0.319 3.641 3.960 0.001 0.000 0.257 237 G HA3 -0.319 3.641 3.960 0.001 0.000 0.257 237 G C 0.055 174.968 174.900 0.022 0.000 0.983 237 G CA 0.600 45.706 45.100 0.010 0.000 0.676 237 G HN 0.879 nan 8.290 nan 0.000 0.528 238 S N -0.097 115.615 115.700 0.019 0.000 2.584 238 S HA 0.694 5.164 4.470 0.001 0.000 0.273 238 S C 0.469 175.123 174.600 0.090 0.000 1.311 238 S CA -0.705 57.518 58.200 0.037 0.000 1.034 238 S CB 1.924 65.135 63.200 0.019 0.000 0.939 238 S HN 0.302 nan 8.310 nan 0.000 0.513 239 K N 1.398 121.860 120.400 0.103 0.000 2.258 239 K HA 0.399 4.719 4.320 0.001 0.000 0.264 239 K C -0.435 176.328 176.600 0.272 0.000 1.007 239 K CA -0.154 56.224 56.287 0.151 0.000 0.941 239 K CB 0.001 32.549 32.500 0.080 0.000 0.966 239 K HN 0.853 nan 8.250 nan 0.000 0.480 240 F N -2.489 117.458 119.950 -0.006 0.000 2.767 240 F HA 0.246 4.773 4.527 0.001 0.000 0.341 240 F C -1.027 174.773 175.800 0.000 0.000 1.192 240 F CA -0.803 57.204 58.000 0.011 0.000 1.127 240 F CB 0.323 39.328 39.000 0.009 0.000 1.388 240 F HN 0.273 nan 8.300 nan 0.000 0.574 241 S N 2.714 118.312 115.700 -0.170 0.000 2.580 241 S HA 0.664 5.134 4.470 0.001 0.000 0.274 241 S C -0.380 173.997 174.600 -0.371 0.000 1.329 241 S CA -0.651 57.340 58.200 -0.349 0.000 1.036 241 S CB 1.673 64.664 63.200 -0.347 0.000 0.919 241 S HN 0.578 nan 8.310 nan 0.000 0.515 242 V N 3.085 122.737 119.914 -0.437 0.000 2.384 242 V HA 0.298 4.419 4.120 0.001 0.000 0.287 242 V C -0.787 175.154 176.094 -0.255 0.000 1.020 242 V CA -0.425 61.735 62.300 -0.234 0.000 0.850 242 V CB 0.702 32.453 31.823 -0.120 0.000 0.987 242 V HN 1.011 nan 8.190 nan 0.000 0.436 243 Y N 1.184 121.329 120.300 -0.258 0.000 2.426 243 Y HA 0.390 4.940 4.550 0.001 0.000 0.249 243 Y C 0.879 176.285 175.900 -0.824 0.000 1.103 243 Y CA -0.328 57.580 58.100 -0.319 0.000 1.256 243 Y CB 1.048 39.405 38.460 -0.172 0.000 1.208 243 Y HN 0.550 nan 8.280 nan 0.000 0.519 244 D N -0.841 119.076 120.400 -0.806 0.000 2.596 244 D HA 0.117 4.758 4.640 0.001 0.000 0.234 244 D C 0.161 176.000 176.300 -0.767 0.000 1.181 244 D CA -0.193 53.294 54.000 -0.856 0.000 0.856 244 D CB 3.321 43.914 40.800 -0.346 0.000 1.498 244 D HN -0.075 nan 8.370 nan 0.000 0.446 245 V N 2.507 122.114 119.914 -0.512 0.000 2.809 245 V HA -0.161 3.960 4.120 0.001 0.000 0.256 245 V C 2.174 178.217 176.094 -0.083 0.000 1.080 245 V CA 2.645 64.839 62.300 -0.176 0.000 1.102 245 V CB -0.363 31.356 31.823 -0.173 0.000 0.705 245 V HN 0.665 nan 8.190 nan 0.000 0.475 246 S N 0.457 116.094 115.700 -0.104 0.000 2.365 246 S HA -0.283 4.188 4.470 0.001 0.000 0.225 246 S C 2.005 176.610 174.600 0.009 0.000 1.039 246 S CA 2.217 60.401 58.200 -0.027 0.000 1.033 246 S CB -0.910 62.270 63.200 -0.034 0.000 0.887 246 S HN 0.620 nan 8.310 nan 0.000 0.447 247 I N 0.617 121.185 120.570 -0.003 0.000 3.334 247 I HA 0.103 4.274 4.170 0.001 0.000 0.282 247 I C 1.412 177.582 176.117 0.089 0.000 1.313 247 I CA 0.613 61.943 61.300 0.050 0.000 1.396 247 I CB -0.051 37.986 38.000 0.062 0.000 1.054 247 I HN 0.338 nan 8.210 nan 0.000 0.495 248 L N -0.464 120.809 121.223 0.082 0.000 2.515 248 L HA 0.070 4.411 4.340 0.001 0.000 0.223 248 L C 2.174 179.129 176.870 0.142 0.000 1.079 248 L CA 0.158 55.079 54.840 0.135 0.000 0.857 248 L CB -0.066 42.086 42.059 0.156 0.000 1.050 248 L HN 0.140 nan 8.230 nan 0.000 0.476 249 I N 1.278 121.914 120.570 0.109 0.000 2.185 249 I HA -0.259 3.912 4.170 0.001 0.000 0.246 249 I C -0.427 175.760 176.117 0.117 0.000 1.088 249 I CA 1.736 63.099 61.300 0.106 0.000 1.347 249 I CB -1.434 36.618 38.000 0.086 0.000 1.041 249 I HN 0.269 nan 8.210 nan 0.000 0.415 250 P HA 0.012 nan 4.420 nan 0.000 0.231 250 P C 1.551 178.963 177.300 0.187 0.000 1.168 250 P CA 1.154 64.335 63.100 0.135 0.000 0.779 250 P CB 0.126 31.901 31.700 0.127 0.000 0.844 251 I N -1.663 119.038 120.570 0.218 0.000 2.556 251 I HA 0.053 4.223 4.170 0.001 0.000 0.251 251 I C 1.081 177.434 176.117 0.394 0.000 1.105 251 I CA 0.417 61.903 61.300 0.310 0.000 1.436 251 I CB 0.009 38.169 38.000 0.266 0.000 1.139 251 I HN -0.255 nan 8.210 nan 0.000 0.438 252 I N 0.920 121.674 120.570 0.306 0.000 2.353 252 I HA 0.264 4.435 4.170 0.001 0.000 0.293 252 I C 0.883 177.056 176.117 0.092 0.000 0.992 252 I CA -0.228 61.191 61.300 0.199 0.000 1.268 252 I CB 1.776 39.873 38.000 0.162 0.000 1.387 252 I HN 0.043 nan 8.210 nan 0.000 0.478 253 A N 7.081 129.908 122.820 0.012 0.000 2.085 253 A HA 0.473 4.794 4.320 0.001 0.000 0.208 253 A C 0.542 178.133 177.584 0.013 0.000 1.191 253 A CA 0.590 52.637 52.037 0.017 0.000 0.799 253 A CB 0.356 19.356 19.000 -0.000 0.000 0.877 253 A HN 0.597 nan 8.150 nan 0.000 0.473 254 L N -0.435 120.795 121.223 0.012 0.000 2.434 254 L HA 0.578 4.918 4.340 0.001 0.000 0.260 254 L C -0.938 176.085 176.870 0.254 0.000 0.983 254 L CA -0.356 54.547 54.840 0.105 0.000 0.820 254 L CB 2.213 44.333 42.059 0.102 0.000 1.361 254 L HN 0.180 nan 8.230 nan 0.000 0.410 255 M N 2.147 121.836 119.600 0.148 0.000 2.535 255 M HA 0.449 4.929 4.480 0.001 0.000 0.314 255 M C -0.678 175.558 176.300 -0.107 0.000 1.153 255 M CA -0.888 54.370 55.300 -0.070 0.000 0.924 255 M CB 2.923 35.436 32.600 -0.146 0.000 1.710 255 M HN 0.336 nan 8.290 nan 0.000 0.451 256 V N 2.799 122.368 119.914 -0.574 0.000 2.649 256 V HA 0.149 4.270 4.120 0.001 0.000 0.292 256 V C -1.070 174.914 176.094 -0.184 0.000 1.055 256 V CA -0.178 61.920 62.300 -0.338 0.000 1.023 256 V CB 0.883 32.319 31.823 -0.645 0.000 0.992 256 V HN 0.705 nan 8.190 nan 0.000 0.480 257 Y N 7.332 127.550 120.300 -0.138 0.000 2.605 257 Y HA 0.293 4.844 4.550 0.001 0.000 0.336 257 Y C 1.163 176.985 175.900 -0.130 0.000 1.111 257 Y CA 0.157 58.190 58.100 -0.111 0.000 1.422 257 Y CB 0.449 38.867 38.460 -0.071 0.000 1.193 257 Y HN 0.674 nan 8.280 nan 0.000 0.526 258 R N 4.045 124.335 120.500 -0.350 0.000 2.257 258 R HA 0.209 4.549 4.340 0.001 0.000 0.195 258 R C -0.136 176.021 176.300 -0.239 0.000 0.921 258 R CA 1.027 56.998 56.100 -0.214 0.000 1.069 258 R CB -0.464 29.695 30.300 -0.234 0.000 1.115 258 R HN 0.725 nan 8.270 nan 0.000 0.571 259 C N -2.483 116.496 119.300 -0.536 0.000 3.295 259 C HA 0.841 5.302 4.460 0.001 0.000 0.341 259 C C -0.512 174.188 174.990 -0.483 0.000 1.418 259 C CA -1.477 57.347 59.018 -0.323 0.000 1.240 259 C CB 1.023 28.659 27.740 -0.174 0.000 1.562 259 C HN 0.325 nan 8.230 nan 0.000 0.457 260 A N 2.244 124.982 122.820 -0.137 0.000 2.388 260 A HA 0.743 5.064 4.320 0.001 0.000 0.257 260 A C -2.063 175.467 177.584 -0.089 0.000 1.095 260 A CA -0.754 51.253 52.037 -0.049 0.000 0.791 260 A CB -0.296 18.738 19.000 0.056 0.000 1.029 260 A HN 0.872 nan 8.150 nan 0.000 0.489 261 P HA 0.256 nan 4.420 nan 0.000 0.276 261 P C -2.424 174.859 177.300 -0.027 0.000 1.230 261 P CA -0.804 62.264 63.100 -0.055 0.000 0.776 261 P CB 0.172 31.843 31.700 -0.048 0.000 0.888 262 P HA 0.273 nan 4.420 nan 0.000 0.272 262 P C -2.060 175.234 177.300 -0.010 0.000 1.240 262 P CA -0.754 62.340 63.100 -0.010 0.000 0.791 262 P CB -0.984 30.716 31.700 -0.000 0.000 0.978 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 263 P CB 0.000 31.697 31.700 -0.005 0.000 0.726