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 3e3a_1_A DATA FIRST_RESID -11 DATA SEQUENCE LYFQGAMDPE FRVINLAYDD NGTGDPVVFI AGRGGAGRTW HPHQVPAFLA DATA SEQUENCE AGYRCITFDN RGIGATENAE GFTTQTMVAD TAALIETLDI APARVVGVSM DATA SEQUENCE GAFIAQELMV VAPELVSSAV LMATRGRLDR ARQFFNKAEA ELYDSGVQLP DATA SEQUENCE PTYDARARLL ENFSRKTLND DVAVGDWIAM FSMWPIKSTP GLRCQLDCAP DATA SEQUENCE QTNRLPAYRN IAAPVLVIGF ADDVVTPPYL GREVADALPN GRYLQIPDAG DATA SEQUENCE HLGFFERPEA VNTAMLKFFA SVKA 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 -11 L HA 0.000 nan 4.340 nan 0.000 0.249 -11 L C 0.000 176.568 176.870 -0.504 0.000 1.165 -11 L CA 0.000 54.611 54.840 -0.382 0.000 0.813 -11 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 -10 Y N -0.145 120.219 120.300 0.106 0.000 2.524 -10 Y HA 0.622 5.136 4.550 -0.060 0.000 0.347 -10 Y C -0.699 175.492 175.900 0.483 0.000 1.005 -10 Y CA -0.684 57.583 58.100 0.277 0.000 1.025 -10 Y CB 1.964 40.480 38.460 0.093 0.000 1.275 -10 Y HN 0.258 nan 8.280 nan 0.000 0.460 -9 F N -0.578 119.617 119.950 0.408 0.000 2.611 -9 F HA 0.657 5.150 4.527 -0.056 0.000 0.324 -9 F C -0.922 174.960 175.800 0.137 0.000 1.061 -9 F CA -1.431 56.681 58.000 0.186 0.000 0.954 -9 F CB 1.591 40.581 39.000 -0.017 0.000 1.301 -9 F HN 0.435 nan 8.300 nan 0.000 0.482 -8 Q N 1.513 121.385 119.800 0.118 0.000 2.279 -8 Q HA 0.558 4.862 4.340 -0.061 0.000 0.256 -8 Q C 0.023 176.023 176.000 -0.000 0.000 0.937 -8 Q CA -0.376 55.414 55.803 -0.022 0.000 0.933 -8 Q CB 1.373 30.135 28.738 0.039 0.000 1.189 -8 Q HN 1.086 nan 8.270 nan 0.000 0.417 -7 G N 1.916 110.627 108.800 -0.149 0.000 2.525 -7 G HA2 0.560 4.483 3.960 -0.061 0.000 0.287 -7 G HA3 0.560 4.483 3.960 -0.061 0.000 0.287 -7 G C -0.747 174.160 174.900 0.011 0.000 1.350 -7 G CA -0.259 44.827 45.100 -0.024 0.000 1.039 -7 G HN 0.827 nan 8.290 nan 0.000 0.513 -6 A N -0.568 122.265 122.820 0.021 0.000 2.425 -6 A HA 0.499 4.782 4.320 -0.061 0.000 0.242 -6 A C 0.739 178.312 177.584 -0.019 0.000 1.077 -6 A CA -0.071 51.968 52.037 0.003 0.000 0.781 -6 A CB -0.022 18.981 19.000 0.005 0.000 1.020 -6 A HN 0.582 nan 8.150 nan 0.000 0.494 -5 M N 1.770 121.350 119.600 -0.034 0.000 2.243 -5 M HA 0.183 4.626 4.480 -0.061 0.000 0.341 -5 M C -0.185 176.071 176.300 -0.073 0.000 1.130 -5 M CA -0.238 55.029 55.300 -0.055 0.000 1.162 -5 M CB 0.367 32.915 32.600 -0.085 0.000 1.497 -5 M HN 0.845 nan 8.290 nan 0.000 0.456 -4 D N 2.535 122.901 120.400 -0.056 0.000 2.268 -4 D HA 0.333 4.936 4.640 -0.061 0.000 0.249 -4 D C -2.214 174.033 176.300 -0.087 0.000 1.008 -4 D CA -2.143 51.842 54.000 -0.025 0.000 0.939 -4 D CB 0.212 41.038 40.800 0.043 0.000 1.170 -4 D HN 0.177 nan 8.370 nan 0.000 0.468 -3 P HA -0.176 nan 4.420 nan 0.000 0.220 -3 P C -0.009 177.298 177.300 0.010 0.000 1.142 -3 P CA 1.311 64.371 63.100 -0.066 0.000 0.801 -3 P CB 0.108 31.816 31.700 0.013 0.000 0.764 -2 E N -2.272 117.978 120.200 0.084 0.000 2.451 -2 E HA 0.220 4.534 4.350 -0.061 0.000 0.194 -2 E C 0.008 176.827 176.600 0.366 0.000 1.027 -2 E CA -0.346 56.196 56.400 0.237 0.000 0.914 -2 E CB -0.763 29.028 29.700 0.152 0.000 1.054 -2 E HN 0.103 nan 8.360 nan 0.000 0.461 -1 F N 0.262 120.229 119.950 0.029 0.000 3.043 -1 F HA -0.301 4.190 4.527 -0.060 0.000 0.290 -1 F C 0.160 175.972 175.800 0.019 0.000 0.844 -1 F CA 0.309 58.322 58.000 0.022 0.000 1.184 -1 F CB -1.155 37.856 39.000 0.018 0.000 1.246 -1 F HN 0.062 nan 8.300 nan 0.000 0.536 0 R N 0.260 120.834 120.500 0.123 0.000 2.460 0 R HA 0.674 4.977 4.340 -0.061 0.000 0.303 0 R C -0.090 176.232 176.300 0.037 0.000 0.968 0 R CA -0.955 55.194 56.100 0.082 0.000 0.889 0 R CB 2.171 32.514 30.300 0.071 0.000 1.123 0 R HN -0.029 nan 8.270 nan 0.000 0.455 1 V N 3.913 123.844 119.914 0.029 0.000 2.834 1 V HA 0.280 4.363 4.120 -0.061 0.000 0.301 1 V C 0.096 176.181 176.094 -0.014 0.000 1.066 1 V CA -0.061 62.242 62.300 0.004 0.000 1.052 1 V CB 1.231 33.059 31.823 0.008 0.000 1.021 1 V HN 0.515 nan 8.190 nan 0.000 0.480 2 I N 3.112 123.659 120.570 -0.038 0.000 2.656 2 I HA 0.410 4.543 4.170 -0.061 0.000 0.292 2 I C -0.463 175.591 176.117 -0.105 0.000 1.144 2 I CA -0.251 61.012 61.300 -0.062 0.000 1.038 2 I CB 2.123 40.081 38.000 -0.070 0.000 1.244 2 I HN 0.545 nan 8.210 nan 0.000 0.420 3 N N 5.374 124.014 118.700 -0.099 0.000 2.430 3 N HA 0.841 5.544 4.740 -0.061 0.000 0.298 3 N C -1.461 174.000 175.510 -0.083 0.000 1.130 3 N CA -0.654 52.328 53.050 -0.113 0.000 0.894 3 N CB 1.688 40.133 38.487 -0.069 0.000 1.209 3 N HN 0.371 nan 8.380 nan 0.000 0.503 4 L N 1.261 122.354 121.223 -0.217 0.000 2.438 4 L HA 0.620 4.924 4.340 -0.061 0.000 0.270 4 L C -0.349 176.542 176.870 0.036 0.000 0.972 4 L CA -1.069 53.668 54.840 -0.171 0.000 0.831 4 L CB 1.873 43.624 42.059 -0.513 0.000 1.273 4 L HN 0.584 nan 8.230 nan 0.000 0.405 5 A N 3.020 125.876 122.820 0.060 0.000 2.498 5 A HA 0.441 4.725 4.320 -0.061 0.000 0.239 5 A C -0.904 176.814 177.584 0.224 0.000 1.068 5 A CA 0.406 52.296 52.037 -0.245 0.000 0.766 5 A CB -0.047 18.802 19.000 -0.252 0.000 1.003 5 A HN 0.677 nan 8.150 nan 0.000 0.497 6 Y N -0.609 119.718 120.300 0.045 0.000 2.644 6 Y HA 0.799 5.312 4.550 -0.062 0.000 0.338 6 Y C -1.110 174.848 175.900 0.096 0.000 1.119 6 Y CA -1.625 56.604 58.100 0.215 0.000 1.060 6 Y CB 1.393 40.018 38.460 0.275 0.000 1.294 6 Y HN 0.502 nan 8.280 nan 0.000 0.472 7 D N 0.705 121.248 120.400 0.239 0.000 2.879 7 D HA 0.295 4.898 4.640 -0.061 0.000 0.236 7 D C -2.188 174.273 176.300 0.269 0.000 1.171 7 D CA -0.195 53.862 54.000 0.095 0.000 0.868 7 D CB 2.131 43.016 40.800 0.142 0.000 1.598 7 D HN 0.718 nan 8.370 nan 0.000 0.497 8 D N 2.569 123.079 120.400 0.182 0.000 2.575 8 D HA 0.318 4.921 4.640 -0.061 0.000 0.250 8 D C -1.228 175.159 176.300 0.145 0.000 1.279 8 D CA -0.420 53.712 54.000 0.219 0.000 0.925 8 D CB 0.709 41.692 40.800 0.304 0.000 1.261 8 D HN 0.251 nan 8.370 nan 0.000 0.567 9 N N 1.961 120.749 118.700 0.147 0.000 2.272 9 N HA 0.628 5.331 4.740 -0.061 0.000 0.305 9 N C 0.280 175.857 175.510 0.111 0.000 1.103 9 N CA -0.202 52.923 53.050 0.125 0.000 0.791 9 N CB 2.012 40.590 38.487 0.151 0.000 1.356 9 N HN 0.717 nan 8.380 nan 0.000 0.486 10 G N 0.638 109.491 108.800 0.089 0.000 2.877 10 G HA2 -0.219 3.704 3.960 -0.061 0.000 0.279 10 G HA3 -0.219 3.704 3.960 -0.061 0.000 0.279 10 G C -0.393 174.545 174.900 0.064 0.000 1.431 10 G CA -0.173 44.973 45.100 0.077 0.000 0.883 10 G HN 0.721 nan 8.290 nan 0.000 0.547 11 T N -1.895 112.687 114.554 0.046 0.000 2.907 11 T HA 1.046 5.359 4.350 -0.061 0.000 0.292 11 T C 0.719 175.426 174.700 0.012 0.000 1.043 11 T CA 0.598 62.714 62.100 0.027 0.000 1.003 11 T CB 2.007 70.883 68.868 0.013 0.000 1.084 11 T HN 2.907 nan 8.240 nan 0.000 0.483 12 G N 1.117 109.917 108.800 -0.000 0.000 2.270 12 G HA2 0.158 4.081 3.960 -0.061 0.000 0.268 12 G HA3 0.158 4.081 3.960 -0.061 0.000 0.268 12 G C -1.750 173.145 174.900 -0.008 0.000 1.312 12 G CA -0.866 44.215 45.100 -0.031 0.000 1.050 12 G HN 0.829 nan 8.290 nan 0.000 0.474 13 D N 3.113 123.503 120.400 -0.015 0.000 2.450 13 D HA 0.388 4.991 4.640 -0.061 0.000 0.247 13 D C -1.744 174.628 176.300 0.120 0.000 1.162 13 D CA -0.076 53.960 54.000 0.060 0.000 0.879 13 D CB 1.117 41.990 40.800 0.122 0.000 1.163 13 D HN 0.239 nan 8.370 nan 0.000 0.472 14 P HA 0.075 nan 4.420 nan 0.000 0.276 14 P C -0.663 176.554 177.300 -0.139 0.000 1.243 14 P CA -0.344 62.734 63.100 -0.037 0.000 0.768 14 P CB 0.936 32.590 31.700 -0.077 0.000 0.856 15 V N 5.068 124.884 119.914 -0.164 0.000 2.444 15 V HA 0.207 4.290 4.120 -0.061 0.000 0.294 15 V C 0.252 176.129 176.094 -0.362 0.000 1.022 15 V CA -0.784 61.264 62.300 -0.419 0.000 0.850 15 V CB 2.236 33.669 31.823 -0.650 0.000 0.992 15 V HN 0.255 nan 8.190 nan 0.000 0.426 16 V N 5.932 125.600 119.914 -0.411 0.000 2.350 16 V HA 0.460 4.544 4.120 -0.061 0.000 0.276 16 V C -0.388 175.449 176.094 -0.429 0.000 1.028 16 V CA -0.311 61.835 62.300 -0.257 0.000 0.860 16 V CB 1.055 32.754 31.823 -0.207 0.000 0.990 16 V HN 0.655 nan 8.190 nan 0.000 0.453 17 F N 5.482 125.207 119.950 -0.374 0.000 2.408 17 F HA 0.589 5.079 4.527 -0.061 0.000 0.344 17 F C 0.341 176.043 175.800 -0.162 0.000 1.112 17 F CA -0.504 57.067 58.000 -0.715 0.000 1.096 17 F CB 1.114 39.091 39.000 -1.704 0.000 1.129 17 F HN 0.263 nan 8.300 nan 0.000 0.486 18 I N 3.320 123.963 120.570 0.121 0.000 2.389 18 I HA 0.519 4.652 4.170 -0.061 0.000 0.288 18 I C 0.004 176.402 176.117 0.468 0.000 0.999 18 I CA -0.793 60.672 61.300 0.276 0.000 1.129 18 I CB 1.425 39.556 38.000 0.218 0.000 1.288 18 I HN 0.669 nan 8.210 nan 0.000 0.444 19 A N 4.535 127.576 122.820 0.368 0.000 2.287 19 A HA 0.755 5.038 4.320 -0.061 0.000 0.273 19 A C 0.617 178.233 177.584 0.053 0.000 1.091 19 A CA -0.112 52.026 52.037 0.169 0.000 0.817 19 A CB 0.414 19.375 19.000 -0.065 0.000 1.069 19 A HN 0.808 nan 8.150 nan 0.000 0.492 20 G N -0.625 108.152 108.800 -0.040 0.000 2.621 20 G HA2 0.424 4.347 3.960 -0.061 0.000 0.271 20 G HA3 0.424 4.347 3.960 -0.061 0.000 0.271 20 G C 0.344 175.253 174.900 0.016 0.000 1.236 20 G CA -0.589 44.516 45.100 0.009 0.000 0.958 20 G HN 0.979 nan 8.290 nan 0.000 0.512 21 R N -0.636 119.893 120.500 0.048 0.000 2.523 21 R HA 0.278 4.581 4.340 -0.061 0.000 0.281 21 R C 1.500 177.812 176.300 0.020 0.000 0.969 21 R CA 1.479 57.607 56.100 0.047 0.000 1.093 21 R CB -0.294 30.034 30.300 0.046 0.000 0.917 21 R HN 1.352 nan 8.270 nan 0.000 0.408 22 G N 2.355 111.172 108.800 0.028 0.000 2.212 22 G HA2 -0.272 3.652 3.960 -0.061 0.000 0.266 22 G HA3 -0.272 3.652 3.960 -0.061 0.000 0.266 22 G C 0.311 175.227 174.900 0.026 0.000 0.978 22 G CA 0.126 45.243 45.100 0.028 0.000 0.632 22 G HN 0.962 nan 8.290 nan 0.000 0.537 23 G N 0.340 109.135 108.800 -0.008 0.000 2.333 23 G HA2 0.749 4.673 3.960 -0.061 0.000 0.290 23 G HA3 0.749 4.673 3.960 -0.061 0.000 0.290 23 G C 0.395 175.301 174.900 0.010 0.000 1.150 23 G CA 0.869 45.951 45.100 -0.030 0.000 0.895 23 G HN 1.379 nan 8.290 nan 0.000 0.444 24 A N 2.055 124.934 122.820 0.099 0.000 2.272 24 A HA 0.661 4.944 4.320 -0.061 0.000 0.275 24 A C 1.880 179.538 177.584 0.125 0.000 1.096 24 A CA 0.289 52.392 52.037 0.109 0.000 0.822 24 A CB 0.414 19.508 19.000 0.156 0.000 1.088 24 A HN 1.171 nan 8.150 nan 0.000 0.495 25 G N -0.522 108.367 108.800 0.149 0.000 2.450 25 G HA2 -0.222 3.701 3.960 -0.061 0.000 0.220 25 G HA3 -0.222 3.701 3.960 -0.061 0.000 0.220 25 G C 1.423 176.563 174.900 0.399 0.000 1.130 25 G CA 1.025 46.296 45.100 0.285 0.000 0.760 25 G HN 0.784 nan 8.290 nan 0.000 0.557 26 R N 0.167 120.867 120.500 0.334 0.000 2.211 26 R HA -0.103 4.200 4.340 -0.061 0.000 0.240 26 R C 2.939 179.604 176.300 0.608 0.000 1.144 26 R CA 1.588 57.939 56.100 0.417 0.000 0.992 26 R CB -0.544 29.896 30.300 0.234 0.000 0.869 26 R HN 0.575 nan 8.270 nan 0.000 0.462 27 T N -2.450 112.359 114.554 0.426 0.000 2.803 27 T HA -0.187 4.127 4.350 -0.061 0.000 0.269 27 T C 1.404 176.226 174.700 0.204 0.000 1.052 27 T CA 0.979 63.188 62.100 0.182 0.000 1.136 27 T CB -0.299 68.401 68.868 -0.280 0.000 0.864 27 T HN 0.469 nan 8.240 nan 0.000 0.467 28 W N 0.496 121.943 121.300 0.245 0.000 2.905 28 W HA 0.290 4.919 4.660 -0.051 0.000 0.251 28 W C 2.501 178.916 176.519 -0.173 0.000 1.305 28 W CA -0.353 56.967 57.345 -0.041 0.000 1.465 28 W CB -0.170 28.989 29.460 -0.502 0.000 1.122 28 W HN 0.364 nan 8.180 nan 0.000 0.659 29 H N 0.040 119.247 119.070 0.228 0.000 2.403 29 H HA 0.006 4.526 4.556 -0.059 0.000 0.298 29 H C -0.643 174.716 175.328 0.051 0.000 1.059 29 H CA 1.245 57.367 56.048 0.123 0.000 1.363 29 H CB -1.505 28.329 29.762 0.120 0.000 1.410 29 H HN 0.077 nan 8.280 nan 0.000 0.528 30 P HA -0.085 nan 4.420 nan 0.000 0.221 30 P C 1.134 178.129 177.300 -0.509 0.000 1.150 30 P CA 1.404 64.369 63.100 -0.225 0.000 0.800 30 P CB 0.207 31.715 31.700 -0.319 0.000 0.787 31 H N -2.715 116.314 119.070 -0.068 0.000 2.926 31 H HA 0.249 4.768 4.556 -0.063 0.000 0.249 31 H C 1.601 177.005 175.328 0.127 0.000 0.963 31 H CA 0.469 56.493 56.048 -0.039 0.000 1.158 31 H CB 0.311 29.947 29.762 -0.211 0.000 1.445 31 H HN 0.030 nan 8.280 nan 0.000 0.452 32 Q N 0.549 120.516 119.800 0.279 0.000 2.178 32 Q HA 0.049 4.353 4.340 -0.061 0.000 0.195 32 Q C 2.535 178.683 176.000 0.248 0.000 0.960 32 Q CA 0.750 56.759 55.803 0.344 0.000 0.843 32 Q CB -0.106 28.850 28.738 0.363 0.000 0.927 32 Q HN 0.037 nan 8.270 nan 0.000 0.487 33 V N 1.975 121.842 119.914 -0.078 0.000 2.252 33 V HA -0.236 3.847 4.120 -0.061 0.000 0.249 33 V C -0.966 175.205 176.094 0.128 0.000 1.056 33 V CA 2.322 64.552 62.300 -0.117 0.000 1.022 33 V CB -1.563 30.006 31.823 -0.423 0.000 0.641 33 V HN 0.281 nan 8.190 nan 0.000 0.445 34 P HA -0.118 nan 4.420 nan 0.000 0.217 34 P C 1.656 179.056 177.300 0.166 0.000 1.150 34 P CA 1.925 65.106 63.100 0.134 0.000 0.832 34 P CB -0.146 31.614 31.700 0.101 0.000 0.787 35 A N -1.382 121.564 122.820 0.210 0.000 1.898 35 A HA -0.158 4.125 4.320 -0.061 0.000 0.216 35 A C 2.006 179.702 177.584 0.186 0.000 1.181 35 A CA 1.340 53.487 52.037 0.184 0.000 0.620 35 A CB -1.782 17.331 19.000 0.188 0.000 0.819 35 A HN 0.090 nan 8.150 nan 0.000 0.442 36 F N -0.045 120.027 119.950 0.204 0.000 2.186 36 F HA -0.089 4.396 4.527 -0.069 0.000 0.299 36 F C 2.106 178.072 175.800 0.278 0.000 1.090 36 F CA 1.161 59.336 58.000 0.290 0.000 1.307 36 F CB -0.226 38.956 39.000 0.302 0.000 1.019 36 F HN 0.110 nan 8.300 nan 0.000 0.489 37 L N -0.653 120.771 121.223 0.334 0.000 2.027 37 L HA -0.186 4.117 4.340 -0.061 0.000 0.206 37 L C 2.744 179.695 176.870 0.135 0.000 1.074 37 L CA 1.117 56.084 54.840 0.211 0.000 0.745 37 L CB -1.021 41.131 42.059 0.156 0.000 0.898 37 L HN 0.099 nan 8.230 nan 0.000 0.433 38 A N 0.030 122.919 122.820 0.116 0.000 2.024 38 A HA -0.161 4.122 4.320 -0.061 0.000 0.220 38 A C 2.280 179.888 177.584 0.040 0.000 1.164 38 A CA 1.715 53.792 52.037 0.067 0.000 0.643 38 A CB -0.602 18.436 19.000 0.064 0.000 0.806 38 A HN 0.421 nan 8.150 nan 0.000 0.451 39 A N -2.051 120.807 122.820 0.063 0.000 2.238 39 A HA 0.424 4.707 4.320 -0.061 0.000 0.208 39 A C 1.713 179.208 177.584 -0.148 0.000 1.177 39 A CA 1.143 53.185 52.037 0.008 0.000 0.804 39 A CB -0.829 18.223 19.000 0.086 0.000 0.823 39 A HN 1.865 nan 8.150 nan 0.000 0.482 40 G N -2.433 106.307 108.800 -0.100 0.000 2.157 40 G HA2 -0.259 3.664 3.960 -0.061 0.000 0.239 40 G HA3 -0.259 3.664 3.960 -0.061 0.000 0.239 40 G C -0.066 174.676 174.900 -0.263 0.000 0.982 40 G CA 0.175 45.154 45.100 -0.201 0.000 0.650 40 G HN 0.399 nan 8.290 nan 0.000 0.527 41 Y N 0.286 120.629 120.300 0.072 0.000 2.307 41 Y HA 0.604 5.125 4.550 -0.048 0.000 0.324 41 Y C 1.079 177.035 175.900 0.093 0.000 1.238 41 Y CA -0.564 57.590 58.100 0.089 0.000 1.280 41 Y CB 0.704 39.281 38.460 0.195 0.000 1.248 41 Y HN 0.235 nan 8.280 nan 0.000 0.508 42 R N 2.065 122.705 120.500 0.234 0.000 2.265 42 R HA 0.538 4.842 4.340 -0.061 0.000 0.319 42 R C -1.790 174.611 176.300 0.168 0.000 1.006 42 R CA -0.346 55.850 56.100 0.159 0.000 0.880 42 R CB 0.173 30.526 30.300 0.088 0.000 1.077 42 R HN 0.762 nan 8.270 nan 0.000 0.454 43 C N 6.706 126.112 119.300 0.177 0.000 2.281 43 C HA 0.508 4.932 4.460 -0.061 0.000 0.325 43 C C -0.301 174.788 174.990 0.165 0.000 1.282 43 C CA -0.999 58.137 59.018 0.198 0.000 1.640 43 C CB 0.119 27.934 27.740 0.126 0.000 2.288 43 C HN 0.625 nan 8.230 nan 0.000 0.507 44 I N 4.219 124.896 120.570 0.178 0.000 2.339 44 I HA 0.499 4.633 4.170 -0.061 0.000 0.290 44 I C 0.620 176.914 176.117 0.294 0.000 0.994 44 I CA -0.153 61.263 61.300 0.192 0.000 1.191 44 I CB 1.041 39.070 38.000 0.049 0.000 1.343 44 I HN 0.759 nan 8.210 nan 0.000 0.458 45 T N 3.427 118.192 114.554 0.352 0.000 2.924 45 T HA 0.909 5.222 4.350 -0.061 0.000 0.291 45 T C -0.632 174.434 174.700 0.611 0.000 1.045 45 T CA -0.582 61.785 62.100 0.446 0.000 1.015 45 T CB 2.462 71.559 68.868 0.382 0.000 1.103 45 T HN 0.449 nan 8.240 nan 0.000 0.496 46 F N -1.447 118.694 119.950 0.317 0.000 2.817 46 F HA 0.708 5.197 4.527 -0.063 0.000 0.317 46 F C -2.105 173.862 175.800 0.279 0.000 1.168 46 F CA -1.397 56.792 58.000 0.316 0.000 0.911 46 F CB 0.532 39.752 39.000 0.368 0.000 1.337 46 F HN 0.381 nan 8.300 nan 0.000 0.464 47 D N 2.021 122.566 120.400 0.242 0.000 2.467 47 D HA 0.244 4.848 4.640 -0.061 0.000 0.220 47 D C -0.555 175.777 176.300 0.053 0.000 1.103 47 D CA -0.155 53.877 54.000 0.053 0.000 0.886 47 D CB 0.356 41.221 40.800 0.107 0.000 1.025 47 D HN 0.420 nan 8.370 nan 0.000 0.514 48 N N 1.482 120.060 118.700 -0.204 0.000 2.167 48 N HA -0.160 4.543 4.740 -0.061 0.000 0.258 48 N C 0.659 176.161 175.510 -0.014 0.000 1.241 48 N CA 0.390 53.406 53.050 -0.057 0.000 0.829 48 N CB 0.517 38.941 38.487 -0.104 0.000 1.072 48 N HN 0.360 nan 8.380 nan 0.000 0.466 49 R N 1.020 121.478 120.500 -0.070 0.000 2.494 49 R HA 0.021 4.324 4.340 -0.061 0.000 0.291 49 R C 0.952 177.072 176.300 -0.300 0.000 0.953 49 R CA 1.345 57.268 56.100 -0.296 0.000 1.098 49 R CB -0.415 29.515 30.300 -0.615 0.000 0.911 49 R HN 0.828 nan 8.270 nan 0.000 0.407 50 G N 3.881 112.600 108.800 -0.134 0.000 2.144 50 G HA2 -0.176 3.748 3.960 -0.061 0.000 0.218 50 G HA3 -0.176 3.748 3.960 -0.061 0.000 0.218 50 G C -0.257 174.688 174.900 0.076 0.000 0.988 50 G CA -0.101 45.040 45.100 0.068 0.000 0.659 50 G HN 0.470 nan 8.290 nan 0.000 0.522 51 I N 0.302 120.897 120.570 0.041 0.000 2.608 51 I HA 0.670 4.804 4.170 -0.061 0.000 0.295 51 I C 1.387 177.539 176.117 0.058 0.000 1.049 51 I CA 0.400 61.732 61.300 0.053 0.000 1.063 51 I CB 0.692 38.718 38.000 0.042 0.000 1.248 51 I HN 1.122 nan 8.210 nan 0.000 0.424 52 G N 4.633 113.471 108.800 0.063 0.000 2.591 52 G HA2 -0.319 3.604 3.960 -0.061 0.000 0.298 52 G HA3 -0.319 3.604 3.960 -0.061 0.000 0.298 52 G C 1.098 176.038 174.900 0.066 0.000 1.195 52 G CA 1.179 46.317 45.100 0.063 0.000 0.989 52 G HN 0.996 nan 8.290 nan 0.000 0.551 53 A N -0.883 121.986 122.820 0.082 0.000 2.042 53 A HA 0.121 4.404 4.320 -0.061 0.000 0.222 53 A C 2.309 179.931 177.584 0.065 0.000 1.167 53 A CA 3.641 55.729 52.037 0.086 0.000 0.649 53 A CB -0.846 18.240 19.000 0.144 0.000 0.809 53 A HN 2.367 nan 8.150 nan 0.000 0.457 54 T N -2.256 112.332 114.554 0.057 0.000 3.266 54 T HA 0.281 4.595 4.350 -0.061 0.000 0.278 54 T C 0.879 175.612 174.700 0.055 0.000 1.010 54 T CA 0.415 62.539 62.100 0.039 0.000 0.909 54 T CB -0.129 68.740 68.868 0.001 0.000 1.122 54 T HN 0.713 nan 8.240 nan 0.000 0.536 55 E N 1.122 121.363 120.200 0.067 0.000 2.338 55 E HA -0.107 4.206 4.350 -0.061 0.000 0.197 55 E C 1.255 177.915 176.600 0.100 0.000 1.007 55 E CA 0.623 57.073 56.400 0.083 0.000 0.849 55 E CB -0.233 29.512 29.700 0.076 0.000 0.774 55 E HN 0.355 nan 8.360 nan 0.000 0.506 56 N N 0.940 119.695 118.700 0.092 0.000 2.336 56 N HA 0.126 4.830 4.740 -0.061 0.000 0.189 56 N C 0.008 175.591 175.510 0.121 0.000 1.113 56 N CA 0.583 53.693 53.050 0.099 0.000 0.858 56 N CB 0.545 39.078 38.487 0.077 0.000 0.970 56 N HN 0.230 nan 8.380 nan 0.000 0.471 57 A N 1.623 124.527 122.820 0.140 0.000 2.531 57 A HA 0.198 4.481 4.320 -0.061 0.000 0.236 57 A C 0.698 178.485 177.584 0.340 0.000 1.062 57 A CA 0.268 52.424 52.037 0.199 0.000 0.760 57 A CB 0.152 19.223 19.000 0.118 0.000 0.995 57 A HN 0.433 nan 8.150 nan 0.000 0.501 58 E N 0.460 120.848 120.200 0.313 0.000 2.408 58 E HA 0.573 4.887 4.350 -0.061 0.000 0.266 58 E C 0.281 176.977 176.600 0.161 0.000 1.025 58 E CA -0.866 55.646 56.400 0.187 0.000 0.881 58 E CB 0.283 30.015 29.700 0.054 0.000 1.660 58 E HN 1.903 nan 8.360 nan 0.000 0.458 59 G N 0.753 109.532 108.800 -0.036 0.000 2.371 59 G HA2 -0.233 3.690 3.960 -0.061 0.000 0.299 59 G HA3 -0.233 3.690 3.960 -0.061 0.000 0.299 59 G C -0.421 174.522 174.900 0.072 0.000 1.014 59 G CA 1.159 46.249 45.100 -0.015 0.000 1.097 59 G HN 0.550 nan 8.290 nan 0.000 0.512 60 F N -1.092 118.870 119.950 0.020 0.000 2.631 60 F HA 0.951 5.442 4.527 -0.061 0.000 0.328 60 F C 0.205 176.025 175.800 0.033 0.000 1.067 60 F CA -0.684 57.331 58.000 0.026 0.000 0.969 60 F CB 1.477 40.496 39.000 0.032 0.000 1.332 60 F HN 0.466 nan 8.300 nan 0.000 0.490 61 T N -3.560 111.182 114.554 0.313 0.000 2.838 61 T HA 0.314 4.627 4.350 -0.061 0.000 0.292 61 T C 0.457 175.327 174.700 0.283 0.000 1.113 61 T CA -0.166 62.049 62.100 0.191 0.000 1.008 61 T CB 1.068 70.006 68.868 0.116 0.000 1.259 61 T HN 0.688 nan 8.240 nan 0.000 0.520 62 T N 0.562 115.257 114.554 0.235 0.000 2.653 62 T HA -0.225 4.088 4.350 -0.061 0.000 0.268 62 T C 1.846 176.627 174.700 0.134 0.000 1.035 62 T CA 2.129 64.365 62.100 0.227 0.000 1.154 62 T CB -0.497 68.542 68.868 0.285 0.000 0.862 62 T HN 0.714 nan 8.240 nan 0.000 0.441 63 Q N 0.353 120.217 119.800 0.107 0.000 2.050 63 Q HA -0.161 4.142 4.340 -0.061 0.000 0.202 63 Q C 2.311 178.353 176.000 0.070 0.000 0.980 63 Q CA 1.867 57.707 55.803 0.062 0.000 0.840 63 Q CB -0.370 28.399 28.738 0.052 0.000 0.898 63 Q HN 0.576 nan 8.270 nan 0.000 0.424 64 T N 1.083 115.702 114.554 0.107 0.000 2.737 64 T HA -0.183 4.131 4.350 -0.061 0.000 0.269 64 T C 1.808 176.555 174.700 0.079 0.000 1.040 64 T CA 1.843 64.001 62.100 0.097 0.000 1.142 64 T CB -0.177 68.783 68.868 0.153 0.000 0.861 64 T HN 0.344 nan 8.240 nan 0.000 0.456 65 M N 0.459 120.126 119.600 0.112 0.000 2.288 65 M HA 0.019 4.462 4.480 -0.061 0.000 0.266 65 M C 2.482 178.844 176.300 0.103 0.000 1.072 65 M CA 0.773 56.136 55.300 0.105 0.000 1.132 65 M CB -0.502 32.188 32.600 0.149 0.000 1.386 65 M HN 0.079 nan 8.290 nan 0.000 0.432 66 V N 0.916 120.869 119.914 0.065 0.000 2.287 66 V HA -0.273 3.810 4.120 -0.061 0.000 0.248 66 V C 2.731 178.833 176.094 0.013 0.000 1.053 66 V CA 2.163 64.475 62.300 0.019 0.000 1.027 66 V CB -1.269 30.543 31.823 -0.018 0.000 0.646 66 V HN 0.512 nan 8.190 nan 0.000 0.447 67 A N -0.078 122.755 122.820 0.022 0.000 1.883 67 A HA -0.281 4.002 4.320 -0.061 0.000 0.217 67 A C 1.996 179.601 177.584 0.034 0.000 1.186 67 A CA 2.114 54.160 52.037 0.015 0.000 0.624 67 A CB -0.744 18.266 19.000 0.017 0.000 0.822 67 A HN 0.544 nan 8.150 nan 0.000 0.444 68 D N -0.326 120.118 120.400 0.074 0.000 2.116 68 D HA -0.131 4.472 4.640 -0.061 0.000 0.193 68 D C 2.068 178.417 176.300 0.081 0.000 0.998 68 D CA 2.087 56.180 54.000 0.156 0.000 0.836 68 D CB -0.813 40.106 40.800 0.197 0.000 0.951 68 D HN 0.459 nan 8.370 nan 0.000 0.449 69 T N 0.606 115.167 114.554 0.011 0.000 2.821 69 T HA -0.071 4.242 4.350 -0.061 0.000 0.267 69 T C 2.033 176.600 174.700 -0.221 0.000 1.046 69 T CA 1.422 63.431 62.100 -0.151 0.000 1.139 69 T CB -0.319 68.540 68.868 -0.015 0.000 0.871 69 T HN 0.213 nan 8.240 nan 0.000 0.454 70 A N 1.734 124.480 122.820 -0.124 0.000 1.883 70 A HA 0.114 4.398 4.320 -0.061 0.000 0.217 70 A C 2.700 180.189 177.584 -0.158 0.000 1.186 70 A CA 1.903 53.864 52.037 -0.127 0.000 0.624 70 A CB -1.245 17.712 19.000 -0.072 0.000 0.822 70 A HN 0.512 nan 8.150 nan 0.000 0.444 71 A N -0.439 122.316 122.820 -0.108 0.000 1.883 71 A HA -0.105 4.178 4.320 -0.061 0.000 0.217 71 A C 2.140 179.538 177.584 -0.309 0.000 1.186 71 A CA 1.891 53.877 52.037 -0.084 0.000 0.624 71 A CB -0.721 18.345 19.000 0.111 0.000 0.822 71 A HN 0.750 nan 8.150 nan 0.000 0.444 72 L N 0.030 120.832 121.223 -0.703 0.000 1.990 72 L HA -0.172 4.131 4.340 -0.061 0.000 0.213 72 L C 2.270 178.728 176.870 -0.686 0.000 1.072 72 L CA 2.026 56.147 54.840 -1.199 0.000 0.755 72 L CB -0.522 40.597 42.059 -1.567 0.000 0.889 72 L HN 0.462 nan 8.230 nan 0.000 0.432 73 I N -0.843 119.436 120.570 -0.484 0.000 2.252 73 I HA -0.258 3.875 4.170 -0.061 0.000 0.245 73 I C 2.333 178.302 176.117 -0.248 0.000 1.102 73 I CA 1.336 62.438 61.300 -0.331 0.000 1.385 73 I CB -0.261 37.586 38.000 -0.255 0.000 1.064 73 I HN 0.362 nan 8.210 nan 0.000 0.414 74 E N 0.306 120.378 120.200 -0.214 0.000 2.028 74 E HA -0.142 4.171 4.350 -0.061 0.000 0.190 74 E C 2.109 178.625 176.600 -0.139 0.000 0.984 74 E CA 1.773 58.087 56.400 -0.144 0.000 0.800 74 E CB -0.227 29.412 29.700 -0.103 0.000 0.758 74 E HN 0.364 nan 8.360 nan 0.000 0.448 75 T N 1.652 116.111 114.554 -0.159 0.000 2.653 75 T HA -0.189 4.124 4.350 -0.061 0.000 0.268 75 T C 1.606 176.220 174.700 -0.144 0.000 1.035 75 T CA 1.103 63.128 62.100 -0.124 0.000 1.154 75 T CB -0.228 68.567 68.868 -0.122 0.000 0.862 75 T HN -0.024 nan 8.240 nan 0.000 0.441 76 L N 1.040 122.123 121.223 -0.235 0.000 2.552 76 L HA 0.152 4.455 4.340 -0.061 0.000 0.227 76 L C 0.654 177.445 176.870 -0.131 0.000 1.146 76 L CA 0.622 55.342 54.840 -0.200 0.000 0.858 76 L CB -0.989 40.890 42.059 -0.301 0.000 0.969 76 L HN 0.289 nan 8.230 nan 0.000 0.451 77 D N 0.045 120.371 120.400 -0.123 0.000 2.737 77 D HA -0.246 4.357 4.640 -0.061 0.000 0.238 77 D C 0.789 177.037 176.300 -0.088 0.000 1.157 77 D CA 0.989 54.935 54.000 -0.090 0.000 0.694 77 D CB -0.848 39.915 40.800 -0.061 0.000 1.021 77 D HN 0.545 nan 8.370 nan 0.000 0.420 78 I N -2.932 117.571 120.570 -0.111 0.000 4.338 78 I HA 0.465 4.598 4.170 -0.061 0.000 0.329 78 I C 0.886 176.939 176.117 -0.106 0.000 1.378 78 I CA -0.534 60.702 61.300 -0.106 0.000 1.170 78 I CB 0.409 38.333 38.000 -0.127 0.000 1.206 78 I HN 0.164 nan 8.210 nan 0.000 0.432 79 A N 4.215 126.973 122.820 -0.103 0.000 2.520 79 A HA 0.481 4.764 4.320 -0.061 0.000 0.245 79 A C -2.060 175.480 177.584 -0.074 0.000 1.072 79 A CA -0.658 51.323 52.037 -0.093 0.000 0.761 79 A CB -0.622 18.326 19.000 -0.086 0.000 1.004 79 A HN 0.310 nan 8.150 nan 0.000 0.499 80 P HA 0.531 nan 4.420 nan 0.000 0.290 80 P C -0.645 176.596 177.300 -0.098 0.000 1.276 80 P CA -0.136 62.916 63.100 -0.079 0.000 0.808 80 P CB 1.586 33.249 31.700 -0.062 0.000 0.966 81 A N 3.871 126.618 122.820 -0.121 0.000 2.325 81 A HA 0.527 4.810 4.320 -0.061 0.000 0.333 81 A C 0.232 177.707 177.584 -0.181 0.000 1.155 81 A CA -0.901 51.042 52.037 -0.157 0.000 0.814 81 A CB 0.743 19.635 19.000 -0.181 0.000 1.206 81 A HN 0.493 nan 8.150 nan 0.000 0.482 82 R N 0.264 120.606 120.500 -0.264 0.000 2.590 82 R HA 0.417 4.720 4.340 -0.061 0.000 0.274 82 R C -0.919 175.176 176.300 -0.341 0.000 1.061 82 R CA 0.067 55.952 56.100 -0.358 0.000 1.081 82 R CB 0.685 30.489 30.300 -0.826 0.000 0.984 82 R HN 0.432 nan 8.270 nan 0.000 0.448 83 V N 3.535 123.336 119.914 -0.188 0.000 2.604 83 V HA 0.374 4.458 4.120 -0.061 0.000 0.305 83 V C -0.548 175.430 176.094 -0.193 0.000 1.043 83 V CA -0.760 61.404 62.300 -0.227 0.000 0.888 83 V CB 2.200 33.934 31.823 -0.149 0.000 0.995 83 V HN 0.416 nan 8.190 nan 0.000 0.429 84 V N 3.350 122.986 119.914 -0.463 0.000 2.443 84 V HA 0.863 4.946 4.120 -0.061 0.000 0.293 84 V C 0.400 176.255 176.094 -0.400 0.000 1.021 84 V CA -0.170 61.834 62.300 -0.494 0.000 0.848 84 V CB 1.675 32.927 31.823 -0.952 0.000 0.998 84 V HN 1.007 nan 8.190 nan 0.000 0.424 85 G N 2.451 111.152 108.800 -0.165 0.000 2.563 85 G HA2 0.689 4.612 3.960 -0.061 0.000 0.302 85 G HA3 0.689 4.612 3.960 -0.061 0.000 0.302 85 G C -1.769 173.169 174.900 0.064 0.000 1.301 85 G CA -0.768 44.334 45.100 0.004 0.000 0.965 85 G HN 0.688 nan 8.290 nan 0.000 0.480 86 V N 1.121 121.115 119.914 0.133 0.000 2.638 86 V HA 0.653 4.736 4.120 -0.061 0.000 0.306 86 V C 0.717 176.821 176.094 0.017 0.000 1.052 86 V CA 0.884 63.191 62.300 0.011 0.000 0.885 86 V CB 1.077 32.791 31.823 -0.182 0.000 0.999 86 V HN 1.529 nan 8.190 nan 0.000 0.424 87 S N 5.081 120.794 115.700 0.022 0.000 4.138 87 S HA -0.422 4.011 4.470 -0.061 0.000 0.574 87 S C 1.356 176.031 174.600 0.126 0.000 1.895 87 S CA 1.948 60.201 58.200 0.088 0.000 4.239 87 S CB -1.607 61.673 63.200 0.134 0.000 0.264 87 S HN 1.237 nan 8.310 nan 0.000 0.489 88 M N 1.938 121.617 119.600 0.131 0.000 2.144 88 M HA -0.139 4.304 4.480 -0.061 0.000 0.260 88 M C 1.958 178.378 176.300 0.199 0.000 1.067 88 M CA 2.516 57.922 55.300 0.177 0.000 1.095 88 M CB -0.972 31.716 32.600 0.146 0.000 1.365 88 M HN 0.682 nan 8.290 nan 0.000 0.406 89 G N -0.810 108.077 108.800 0.144 0.000 2.421 89 G HA2 -0.056 3.867 3.960 -0.061 0.000 0.217 89 G HA3 -0.056 3.867 3.960 -0.061 0.000 0.217 89 G C 1.468 176.433 174.900 0.108 0.000 1.143 89 G CA 0.765 45.949 45.100 0.141 0.000 0.784 89 G HN 0.631 nan 8.290 nan 0.000 0.541 90 A N 0.480 123.355 122.820 0.092 0.000 1.930 90 A HA 0.109 4.392 4.320 -0.061 0.000 0.217 90 A C 2.106 179.731 177.584 0.069 0.000 1.175 90 A CA 1.387 53.448 52.037 0.040 0.000 0.627 90 A CB -0.523 18.483 19.000 0.009 0.000 0.815 90 A HN 0.349 nan 8.150 nan 0.000 0.443 91 F N 0.969 120.919 119.950 0.000 0.000 2.095 91 F HA -0.196 4.295 4.527 -0.060 0.000 0.298 91 F C 1.966 177.783 175.800 0.029 0.000 1.104 91 F CA 1.668 59.683 58.000 0.026 0.000 1.232 91 F CB -0.368 38.670 39.000 0.063 0.000 0.987 91 F HN 0.196 nan 8.300 nan 0.000 0.475 92 I N 0.196 120.753 120.570 -0.021 0.000 2.163 92 I HA -0.366 3.768 4.170 -0.061 0.000 0.243 92 I C 2.730 178.775 176.117 -0.119 0.000 1.085 92 I CA 1.340 62.590 61.300 -0.084 0.000 1.347 92 I CB -1.140 36.900 38.000 0.068 0.000 1.044 92 I HN 0.246 nan 8.210 nan 0.000 0.408 93 A N 0.386 123.160 122.820 -0.077 0.000 1.873 93 A HA -0.322 3.962 4.320 -0.061 0.000 0.218 93 A C 2.250 179.727 177.584 -0.179 0.000 1.193 93 A CA 2.095 54.069 52.037 -0.106 0.000 0.629 93 A CB -0.864 18.081 19.000 -0.092 0.000 0.826 93 A HN 0.503 nan 8.150 nan 0.000 0.447 94 Q N -0.988 118.657 119.800 -0.259 0.000 2.077 94 Q HA -0.200 4.103 4.340 -0.061 0.000 0.206 94 Q C 2.063 177.883 176.000 -0.300 0.000 0.989 94 Q CA 1.632 57.178 55.803 -0.429 0.000 0.853 94 Q CB -0.182 28.141 28.738 -0.691 0.000 0.907 94 Q HN 0.611 nan 8.270 nan 0.000 0.418 95 E N 0.375 120.397 120.200 -0.296 0.000 2.158 95 E HA -0.117 4.196 4.350 -0.061 0.000 0.191 95 E C 1.990 178.514 176.600 -0.127 0.000 0.982 95 E CA 0.377 56.652 56.400 -0.208 0.000 0.823 95 E CB -0.140 29.310 29.700 -0.416 0.000 0.766 95 E HN 0.208 nan 8.360 nan 0.000 0.468 96 L N 0.642 121.785 121.223 -0.132 0.000 2.042 96 L HA -0.124 4.179 4.340 -0.061 0.000 0.210 96 L C 2.207 179.030 176.870 -0.078 0.000 1.076 96 L CA 1.673 56.459 54.840 -0.090 0.000 0.749 96 L CB -0.444 41.564 42.059 -0.085 0.000 0.893 96 L HN 0.061 nan 8.230 nan 0.000 0.432 97 M N -2.001 117.543 119.600 -0.094 0.000 2.279 97 M HA -0.177 4.267 4.480 -0.061 0.000 0.264 97 M C 2.043 178.322 176.300 -0.035 0.000 1.062 97 M CA 1.175 56.432 55.300 -0.072 0.000 1.099 97 M CB -0.296 32.246 32.600 -0.097 0.000 1.394 97 M HN 0.178 nan 8.290 nan 0.000 0.426 98 V N 0.023 119.928 119.914 -0.014 0.000 2.261 98 V HA -0.208 3.876 4.120 -0.061 0.000 0.246 98 V C 2.287 178.383 176.094 0.003 0.000 1.047 98 V CA 2.056 64.373 62.300 0.028 0.000 1.015 98 V CB -0.667 31.201 31.823 0.074 0.000 0.642 98 V HN 0.503 nan 8.190 nan 0.000 0.446 99 V N -2.353 117.553 119.914 -0.013 0.000 3.052 99 V HA 0.488 4.571 4.120 -0.061 0.000 0.254 99 V C 1.108 177.189 176.094 -0.023 0.000 1.100 99 V CA 0.971 63.261 62.300 -0.016 0.000 1.112 99 V CB -0.028 31.783 31.823 -0.019 0.000 0.738 99 V HN 0.411 nan 8.190 nan 0.000 0.469 100 A N 0.870 123.671 122.820 -0.032 0.000 3.410 100 A HA 0.622 4.906 4.320 -0.061 0.000 0.276 100 A C -1.306 176.253 177.584 -0.041 0.000 0.995 100 A CA -0.607 51.408 52.037 -0.037 0.000 0.934 100 A CB 0.228 19.200 19.000 -0.046 0.000 1.191 100 A HN 0.331 nan 8.150 nan 0.000 0.511 101 P HA -0.214 nan 4.420 nan 0.000 0.218 101 P C 1.144 178.423 177.300 -0.035 0.000 1.148 101 P CA 1.496 64.578 63.100 -0.030 0.000 0.822 101 P CB 0.230 31.919 31.700 -0.018 0.000 0.784 102 E N 0.791 120.970 120.200 -0.035 0.000 2.478 102 E HA -0.096 4.217 4.350 -0.061 0.000 0.198 102 E C 1.741 178.310 176.600 -0.052 0.000 1.046 102 E CA 0.544 56.921 56.400 -0.038 0.000 0.870 102 E CB -1.127 28.553 29.700 -0.033 0.000 0.818 102 E HN 0.327 nan 8.360 nan 0.000 0.527 103 L N 0.721 121.907 121.223 -0.061 0.000 2.552 103 L HA 0.117 4.420 4.340 -0.061 0.000 0.227 103 L C 0.239 177.057 176.870 -0.088 0.000 1.146 103 L CA 0.111 54.903 54.840 -0.080 0.000 0.858 103 L CB 0.255 42.259 42.059 -0.091 0.000 0.969 103 L HN -0.108 nan 8.230 nan 0.000 0.451 104 V N -1.118 118.754 119.914 -0.071 0.000 2.524 104 V HA 0.133 4.216 4.120 -0.061 0.000 0.297 104 V C 0.765 176.832 176.094 -0.044 0.000 1.035 104 V CA -0.155 62.104 62.300 -0.069 0.000 0.867 104 V CB 1.728 33.511 31.823 -0.066 0.000 1.004 104 V HN 0.165 nan 8.190 nan 0.000 0.426 105 S N 2.709 118.381 115.700 -0.047 0.000 2.406 105 S HA 0.169 4.602 4.470 -0.061 0.000 0.224 105 S C 0.666 175.278 174.600 0.020 0.000 1.030 105 S CA 0.587 58.771 58.200 -0.027 0.000 0.958 105 S CB 0.133 63.303 63.200 -0.051 0.000 0.811 105 S HN 1.230 nan 8.310 nan 0.000 0.489 106 S N -0.530 115.209 115.700 0.064 0.000 2.578 106 S HA 0.788 5.222 4.470 -0.061 0.000 0.272 106 S C -1.107 173.671 174.600 0.298 0.000 1.145 106 S CA -0.584 57.744 58.200 0.213 0.000 0.835 106 S CB 1.146 64.501 63.200 0.259 0.000 1.104 106 S HN 1.201 nan 8.310 nan 0.000 0.458 107 A N 0.660 123.693 122.820 0.355 0.000 2.549 107 A HA 0.835 5.118 4.320 -0.061 0.000 0.297 107 A C -1.434 176.156 177.584 0.011 0.000 1.061 107 A CA -0.840 51.313 52.037 0.192 0.000 0.690 107 A CB 1.713 20.720 19.000 0.011 0.000 1.287 107 A HN 1.266 nan 8.150 nan 0.000 0.402 108 V N 2.072 121.931 119.914 -0.092 0.000 2.448 108 V HA 0.488 4.572 4.120 -0.061 0.000 0.295 108 V C -0.648 175.323 176.094 -0.205 0.000 1.025 108 V CA -0.263 61.858 62.300 -0.299 0.000 0.859 108 V CB 1.274 32.888 31.823 -0.349 0.000 0.988 108 V HN 0.691 nan 8.190 nan 0.000 0.431 109 L N 5.848 126.938 121.223 -0.223 0.000 2.319 109 L HA 0.611 4.914 4.340 -0.061 0.000 0.281 109 L C -0.281 176.477 176.870 -0.186 0.000 1.005 109 L CA -0.214 54.526 54.840 -0.166 0.000 0.828 109 L CB 1.445 43.411 42.059 -0.155 0.000 1.227 109 L HN 0.480 nan 8.230 nan 0.000 0.415 110 M N 2.750 122.252 119.600 -0.163 0.000 2.404 110 M HA 0.495 4.938 4.480 -0.061 0.000 0.338 110 M C 0.719 176.860 176.300 -0.265 0.000 1.150 110 M CA -0.567 54.573 55.300 -0.267 0.000 1.016 110 M CB 1.861 34.379 32.600 -0.137 0.000 1.672 110 M HN 0.760 nan 8.290 nan 0.000 0.448 111 A N 1.720 124.260 122.820 -0.467 0.000 2.466 111 A HA -0.136 4.148 4.320 -0.061 0.000 0.295 111 A C 0.100 177.652 177.584 -0.053 0.000 1.465 111 A CA 1.272 53.156 52.037 -0.255 0.000 0.744 111 A CB -1.898 17.012 19.000 -0.150 0.000 1.098 111 A HN 0.877 nan 8.150 nan 0.000 0.402 112 T N -0.085 114.434 114.554 -0.059 0.000 2.910 112 T HA 0.865 5.178 4.350 -0.061 0.000 0.287 112 T C -0.284 174.417 174.700 0.002 0.000 1.050 112 T CA 0.074 62.175 62.100 0.001 0.000 1.011 112 T CB 0.721 69.584 68.868 -0.008 0.000 1.195 112 T HN 1.508 nan 8.240 nan 0.000 0.540 113 R N -0.161 120.359 120.500 0.035 0.000 2.733 113 R HA 0.515 4.819 4.340 -0.061 0.000 0.272 113 R C 0.003 176.385 176.300 0.137 0.000 1.029 113 R CA -0.536 55.572 56.100 0.013 0.000 0.888 113 R CB 0.802 31.066 30.300 -0.061 0.000 1.251 113 R HN 0.796 nan 8.270 nan 0.000 0.464 114 G N 0.064 108.938 108.800 0.124 0.000 3.079 114 G HA2 0.209 4.133 3.960 -0.061 0.000 0.233 114 G HA3 0.209 4.133 3.960 -0.061 0.000 0.233 114 G C 0.057 174.992 174.900 0.057 0.000 1.062 114 G CA -0.071 45.176 45.100 0.245 0.000 0.809 114 G HN 0.718 nan 8.290 nan 0.000 0.535 115 R N -1.081 119.399 120.500 -0.033 0.000 2.747 115 R HA 0.621 4.925 4.340 -0.061 0.000 0.272 115 R C -1.751 174.485 176.300 -0.106 0.000 1.032 115 R CA -0.987 55.067 56.100 -0.076 0.000 0.896 115 R CB 0.620 30.878 30.300 -0.069 0.000 1.253 115 R HN -0.050 nan 8.270 nan 0.000 0.461 116 L N 2.410 123.573 121.223 -0.100 0.000 2.280 116 L HA 0.321 4.624 4.340 -0.061 0.000 0.287 116 L C -0.265 176.562 176.870 -0.071 0.000 1.023 116 L CA -1.034 53.749 54.840 -0.095 0.000 0.819 116 L CB 1.369 43.371 42.059 -0.095 0.000 1.212 116 L HN 0.740 nan 8.230 nan 0.000 0.420 117 D N 2.168 122.529 120.400 -0.064 0.000 2.346 117 D HA -0.075 4.528 4.640 -0.061 0.000 0.249 117 D C 1.060 177.328 176.300 -0.054 0.000 1.308 117 D CA -0.391 53.594 54.000 -0.025 0.000 0.987 117 D CB 0.764 41.602 40.800 0.064 0.000 1.114 117 D HN 0.347 nan 8.370 nan 0.000 0.529 118 R N -0.226 120.244 120.500 -0.049 0.000 2.096 118 R HA -0.051 4.252 4.340 -0.061 0.000 0.235 118 R C 2.057 178.283 176.300 -0.122 0.000 1.127 118 R CA 1.926 57.987 56.100 -0.065 0.000 0.968 118 R CB -0.819 29.442 30.300 -0.065 0.000 0.861 118 R HN 0.534 nan 8.270 nan 0.000 0.440 119 A N 0.561 123.252 122.820 -0.215 0.000 1.845 119 A HA -0.133 4.150 4.320 -0.061 0.000 0.215 119 A C 2.119 179.274 177.584 -0.716 0.000 1.195 119 A CA 1.605 53.351 52.037 -0.485 0.000 0.616 119 A CB -0.480 18.220 19.000 -0.500 0.000 0.832 119 A HN 0.223 nan 8.150 nan 0.000 0.443 120 R N -0.588 119.633 120.500 -0.465 0.000 2.159 120 R HA -0.108 4.195 4.340 -0.061 0.000 0.237 120 R C 2.226 178.460 176.300 -0.110 0.000 1.131 120 R CA 1.623 57.561 56.100 -0.270 0.000 0.982 120 R CB -0.766 29.465 30.300 -0.116 0.000 0.868 120 R HN 0.712 nan 8.270 nan 0.000 0.453 121 Q N -0.818 118.929 119.800 -0.088 0.000 2.079 121 Q HA -0.058 4.245 4.340 -0.061 0.000 0.200 121 Q C 1.681 177.702 176.000 0.035 0.000 0.974 121 Q CA 1.399 57.189 55.803 -0.022 0.000 0.840 121 Q CB -0.350 28.381 28.738 -0.012 0.000 0.898 121 Q HN 0.341 nan 8.270 nan 0.000 0.430 122 F N -0.608 119.280 119.950 -0.103 0.000 2.146 122 F HA -0.124 4.366 4.527 -0.061 0.000 0.298 122 F C 1.362 177.255 175.800 0.154 0.000 1.096 122 F CA 0.978 58.972 58.000 -0.010 0.000 1.275 122 F CB -0.165 38.810 39.000 -0.043 0.000 1.008 122 F HN 0.086 nan 8.300 nan 0.000 0.480 123 F N 0.754 120.736 119.950 0.052 0.000 2.095 123 F HA -0.243 4.247 4.527 -0.062 0.000 0.298 123 F C 2.624 178.357 175.800 -0.112 0.000 1.104 123 F CA 1.326 59.303 58.000 -0.039 0.000 1.232 123 F CB -1.804 37.197 39.000 0.002 0.000 0.987 123 F HN 0.128 nan 8.300 nan 0.000 0.475 124 N N 1.315 120.087 118.700 0.119 0.000 2.043 124 N HA -0.245 4.458 4.740 -0.061 0.000 0.193 124 N C 2.008 177.490 175.510 -0.046 0.000 1.037 124 N CA 1.785 54.842 53.050 0.012 0.000 0.851 124 N CB -0.239 38.239 38.487 -0.016 0.000 1.027 124 N HN 0.391 nan 8.380 nan 0.000 0.422 125 K N 0.358 120.707 120.400 -0.085 0.000 2.209 125 K HA -0.049 4.234 4.320 -0.061 0.000 0.204 125 K C 1.852 178.344 176.600 -0.180 0.000 1.048 125 K CA 1.339 57.547 56.287 -0.131 0.000 0.940 125 K CB -0.135 32.276 32.500 -0.147 0.000 0.729 125 K HN 0.172 nan 8.250 nan 0.000 0.451 126 A N 1.351 124.030 122.820 -0.235 0.000 1.930 126 A HA -0.084 4.199 4.320 -0.061 0.000 0.215 126 A C 1.826 179.350 177.584 -0.100 0.000 1.176 126 A CA 1.193 53.098 52.037 -0.220 0.000 0.632 126 A CB -0.327 18.514 19.000 -0.265 0.000 0.819 126 A HN 0.471 nan 8.150 nan 0.000 0.445 127 E N 0.006 120.167 120.200 -0.066 0.000 2.077 127 E HA -0.160 4.154 4.350 -0.061 0.000 0.193 127 E C 2.321 178.920 176.600 -0.002 0.000 0.989 127 E CA 0.998 57.380 56.400 -0.031 0.000 0.800 127 E CB -0.286 29.395 29.700 -0.033 0.000 0.746 127 E HN 0.607 nan 8.360 nan 0.000 0.452 128 A N 1.566 124.372 122.820 -0.023 0.000 1.902 128 A HA -0.259 4.024 4.320 -0.061 0.000 0.217 128 A C 2.063 179.669 177.584 0.037 0.000 1.181 128 A CA 1.690 53.728 52.037 0.001 0.000 0.623 128 A CB -0.504 18.477 19.000 -0.032 0.000 0.818 128 A HN 0.275 nan 8.150 nan 0.000 0.443 129 E N -0.650 119.543 120.200 -0.011 0.000 2.153 129 E HA -0.200 4.113 4.350 -0.061 0.000 0.194 129 E C 1.855 178.456 176.600 0.002 0.000 0.988 129 E CA 1.255 57.647 56.400 -0.014 0.000 0.811 129 E CB -0.174 29.493 29.700 -0.055 0.000 0.746 129 E HN 0.481 nan 8.360 nan 0.000 0.466 130 L N 0.234 121.463 121.223 0.011 0.000 1.973 130 L HA -0.179 4.124 4.340 -0.061 0.000 0.208 130 L C 2.283 179.176 176.870 0.038 0.000 1.073 130 L CA 2.113 56.962 54.840 0.014 0.000 0.746 130 L CB -1.099 40.971 42.059 0.020 0.000 0.891 130 L HN 0.250 nan 8.230 nan 0.000 0.433 131 Y N 0.655 120.935 120.300 -0.033 0.000 2.114 131 Y HA -0.330 4.184 4.550 -0.061 0.000 0.282 131 Y C 2.144 178.029 175.900 -0.025 0.000 1.165 131 Y CA 2.322 60.407 58.100 -0.025 0.000 1.148 131 Y CB -0.413 38.032 38.460 -0.024 0.000 0.972 131 Y HN 0.379 nan 8.280 nan 0.000 0.504 132 D N -0.748 119.723 120.400 0.118 0.000 2.310 132 D HA -0.111 4.493 4.640 -0.061 0.000 0.212 132 D C 2.080 178.344 176.300 -0.061 0.000 0.965 132 D CA 1.368 55.396 54.000 0.047 0.000 0.879 132 D CB -0.316 40.537 40.800 0.089 0.000 0.921 132 D HN 0.494 nan 8.370 nan 0.000 0.510 133 S N -1.443 114.213 115.700 -0.073 0.000 2.556 133 S HA 0.328 4.762 4.470 -0.061 0.000 0.216 133 S C 1.794 176.332 174.600 -0.104 0.000 0.970 133 S CA 0.491 58.648 58.200 -0.071 0.000 0.912 133 S CB 0.560 63.731 63.200 -0.049 0.000 0.790 133 S HN 0.256 nan 8.310 nan 0.000 0.504 134 G N 1.149 109.845 108.800 -0.173 0.000 2.328 134 G HA2 -0.332 3.591 3.960 -0.061 0.000 0.256 134 G HA3 -0.332 3.591 3.960 -0.061 0.000 0.256 134 G C 0.379 175.197 174.900 -0.137 0.000 1.014 134 G CA 0.299 45.287 45.100 -0.188 0.000 0.620 134 G HN 1.604 nan 8.290 nan 0.000 0.530 135 V N 1.363 121.217 119.914 -0.099 0.000 2.599 135 V HA 0.502 4.585 4.120 -0.061 0.000 0.300 135 V C 0.209 176.264 176.094 -0.065 0.000 1.034 135 V CA 0.038 62.293 62.300 -0.074 0.000 1.115 135 V CB 1.272 33.056 31.823 -0.064 0.000 0.934 135 V HN 0.392 nan 8.190 nan 0.000 0.485 136 Q N 5.539 125.309 119.800 -0.050 0.000 2.271 136 Q HA 0.498 4.801 4.340 -0.061 0.000 0.258 136 Q C -0.520 175.470 176.000 -0.016 0.000 0.936 136 Q CA -0.494 55.293 55.803 -0.026 0.000 0.909 136 Q CB 1.949 30.676 28.738 -0.019 0.000 1.253 136 Q HN 0.856 nan 8.270 nan 0.000 0.440 137 L N 3.984 125.212 121.223 0.008 0.000 2.426 137 L HA 0.242 4.545 4.340 -0.061 0.000 0.271 137 L C -1.792 175.107 176.870 0.048 0.000 1.169 137 L CA -1.628 53.229 54.840 0.028 0.000 0.836 137 L CB -0.250 41.880 42.059 0.117 0.000 1.112 137 L HN 0.300 nan 8.230 nan 0.000 0.465 138 P HA 0.109 nan 4.420 nan 0.000 0.272 138 P C -2.042 175.318 177.300 0.101 0.000 1.230 138 P CA -1.198 61.940 63.100 0.063 0.000 0.788 138 P CB 0.019 31.751 31.700 0.053 0.000 0.949 139 P HA -0.108 nan 4.420 nan 0.000 0.221 139 P C 0.915 178.271 177.300 0.094 0.000 1.150 139 P CA 1.518 64.667 63.100 0.082 0.000 0.800 139 P CB -0.151 31.590 31.700 0.068 0.000 0.787 140 T N -1.199 113.416 114.554 0.102 0.000 2.851 140 T HA -0.120 4.194 4.350 -0.061 0.000 0.262 140 T C 1.735 176.490 174.700 0.092 0.000 1.043 140 T CA 0.768 62.925 62.100 0.095 0.000 1.140 140 T CB -1.097 67.822 68.868 0.086 0.000 0.872 140 T HN 0.016 nan 8.240 nan 0.000 0.446 141 Y N 2.106 122.420 120.300 0.023 0.000 2.165 141 Y HA -0.211 4.303 4.550 -0.061 0.000 0.286 141 Y C 2.207 178.107 175.900 0.000 0.000 1.155 141 Y CA 1.724 59.831 58.100 0.012 0.000 1.164 141 Y CB -0.350 38.111 38.460 0.003 0.000 0.978 141 Y HN 0.211 nan 8.280 nan 0.000 0.513 142 D N -0.414 120.062 120.400 0.126 0.000 2.117 142 D HA -0.195 4.408 4.640 -0.061 0.000 0.197 142 D C 2.181 178.426 176.300 -0.091 0.000 0.987 142 D CA 1.446 55.460 54.000 0.022 0.000 0.829 142 D CB -0.278 40.553 40.800 0.052 0.000 0.961 142 D HN 0.424 nan 8.370 nan 0.000 0.460 143 A N 0.394 123.197 122.820 -0.028 0.000 1.930 143 A HA -0.160 4.123 4.320 -0.061 0.000 0.217 143 A C 2.197 179.783 177.584 0.003 0.000 1.175 143 A CA 1.393 53.439 52.037 0.015 0.000 0.627 143 A CB -0.626 18.510 19.000 0.227 0.000 0.815 143 A HN 0.222 nan 8.150 nan 0.000 0.443 144 R N -0.104 120.345 120.500 -0.086 0.000 2.080 144 R HA -0.170 4.133 4.340 -0.061 0.000 0.236 144 R C 2.273 178.445 176.300 -0.213 0.000 1.137 144 R CA 1.754 57.760 56.100 -0.156 0.000 0.943 144 R CB -0.503 29.617 30.300 -0.301 0.000 0.846 144 R HN 0.412 nan 8.270 nan 0.000 0.431 145 A N 0.998 123.609 122.820 -0.349 0.000 1.902 145 A HA -0.183 4.100 4.320 -0.061 0.000 0.217 145 A C 2.269 179.737 177.584 -0.195 0.000 1.181 145 A CA 1.541 53.410 52.037 -0.281 0.000 0.623 145 A CB -0.573 18.268 19.000 -0.264 0.000 0.818 145 A HN 0.421 nan 8.150 nan 0.000 0.443 146 R N -1.272 119.086 120.500 -0.237 0.000 2.096 146 R HA -0.111 4.192 4.340 -0.061 0.000 0.235 146 R C 2.001 178.261 176.300 -0.066 0.000 1.127 146 R CA 1.402 57.313 56.100 -0.315 0.000 0.968 146 R CB -0.341 29.515 30.300 -0.740 0.000 0.861 146 R HN 0.438 nan 8.270 nan 0.000 0.440 147 L N 0.188 121.470 121.223 0.099 0.000 2.027 147 L HA -0.127 4.177 4.340 -0.061 0.000 0.206 147 L C 1.875 178.880 176.870 0.225 0.000 1.074 147 L CA 1.544 56.579 54.840 0.326 0.000 0.745 147 L CB -0.534 41.664 42.059 0.232 0.000 0.898 147 L HN 0.199 nan 8.230 nan 0.000 0.433 148 L N -0.761 120.497 121.223 0.058 0.000 2.240 148 L HA -0.075 4.228 4.340 -0.061 0.000 0.211 148 L C 2.260 179.124 176.870 -0.010 0.000 1.106 148 L CA 1.471 56.320 54.840 0.015 0.000 0.793 148 L CB -0.584 41.445 42.059 -0.050 0.000 0.927 148 L HN 0.385 nan 8.230 nan 0.000 0.446 149 E N -1.399 118.769 120.200 -0.055 0.000 2.442 149 E HA 0.020 4.333 4.350 -0.061 0.000 0.195 149 E C 0.748 177.276 176.600 -0.120 0.000 1.030 149 E CA 0.247 56.581 56.400 -0.109 0.000 0.869 149 E CB 0.189 29.784 29.700 -0.176 0.000 0.857 149 E HN 0.437 nan 8.360 nan 0.000 0.505 150 N N -0.489 118.128 118.700 -0.138 0.000 2.159 150 N HA 0.144 4.847 4.740 -0.061 0.000 0.217 150 N C -0.750 174.261 175.510 -0.831 0.000 1.223 150 N CA 0.197 52.993 53.050 -0.424 0.000 0.896 150 N CB 0.853 38.967 38.487 -0.622 0.000 1.064 150 N HN -0.045 nan 8.380 nan 0.000 0.518 151 F N 0.778 120.636 119.950 -0.153 0.000 2.593 151 F HA 0.377 4.868 4.527 -0.061 0.000 0.320 151 F C 0.841 176.577 175.800 -0.107 0.000 1.060 151 F CA -1.180 56.698 58.000 -0.203 0.000 0.940 151 F CB 1.242 40.085 39.000 -0.262 0.000 1.268 151 F HN -0.236 nan 8.300 nan 0.000 0.475 152 S N 0.922 116.671 115.700 0.082 0.000 2.593 152 S HA 0.318 4.752 4.470 -0.061 0.000 0.269 152 S C 1.094 175.740 174.600 0.077 0.000 1.334 152 S CA -0.635 57.598 58.200 0.056 0.000 1.015 152 S CB 1.090 64.312 63.200 0.037 0.000 0.912 152 S HN 0.740 nan 8.310 nan 0.000 0.541 153 R N 1.072 121.608 120.500 0.058 0.000 2.103 153 R HA -0.134 4.169 4.340 -0.061 0.000 0.242 153 R C 2.369 178.700 176.300 0.051 0.000 1.142 153 R CA 1.881 58.012 56.100 0.052 0.000 0.960 153 R CB -0.416 29.910 30.300 0.043 0.000 0.858 153 R HN 0.791 nan 8.270 nan 0.000 0.439 154 K N 0.030 120.461 120.400 0.051 0.000 2.074 154 K HA -0.162 4.122 4.320 -0.061 0.000 0.209 154 K C 1.789 178.426 176.600 0.061 0.000 1.048 154 K CA 1.928 58.245 56.287 0.050 0.000 0.926 154 K CB -0.022 32.506 32.500 0.047 0.000 0.713 154 K HN 0.126 nan 8.250 nan 0.000 0.444 155 T N 1.729 116.334 114.554 0.085 0.000 2.708 155 T HA -0.091 4.222 4.350 -0.061 0.000 0.266 155 T C 1.708 176.450 174.700 0.070 0.000 1.037 155 T CA 1.315 63.480 62.100 0.109 0.000 1.146 155 T CB -0.097 68.865 68.868 0.155 0.000 0.865 155 T HN 0.188 nan 8.240 nan 0.000 0.435 156 L N 1.165 122.423 121.223 0.059 0.000 2.265 156 L HA -0.030 4.273 4.340 -0.061 0.000 0.215 156 L C 1.774 178.661 176.870 0.027 0.000 1.117 156 L CA 0.730 55.592 54.840 0.036 0.000 0.782 156 L CB -0.521 41.563 42.059 0.042 0.000 0.914 156 L HN 0.183 nan 8.230 nan 0.000 0.441 157 N N -0.616 118.103 118.700 0.031 0.000 2.383 157 N HA -0.024 4.679 4.740 -0.061 0.000 0.192 157 N C -0.022 175.498 175.510 0.016 0.000 1.141 157 N CA 0.403 53.466 53.050 0.022 0.000 0.851 157 N CB -0.060 38.441 38.487 0.023 0.000 0.976 157 N HN 0.194 nan 8.380 nan 0.000 0.465 158 D N 0.332 120.743 120.400 0.018 0.000 2.461 158 D HA 0.145 4.748 4.640 -0.061 0.000 0.240 158 D C 0.037 176.334 176.300 -0.006 0.000 1.094 158 D CA -0.435 53.571 54.000 0.009 0.000 0.868 158 D CB 0.912 41.724 40.800 0.020 0.000 1.062 158 D HN -0.216 nan 8.370 nan 0.000 0.530 159 D N 2.227 122.619 120.400 -0.014 0.000 2.158 159 D HA -0.146 4.457 4.640 -0.061 0.000 0.197 159 D C 2.054 178.326 176.300 -0.046 0.000 0.995 159 D CA 0.920 54.905 54.000 -0.026 0.000 0.846 159 D CB 0.327 41.114 40.800 -0.022 0.000 0.941 159 D HN 0.274 nan 8.370 nan 0.000 0.456 160 V N 0.875 120.759 119.914 -0.051 0.000 2.307 160 V HA -0.223 3.860 4.120 -0.061 0.000 0.245 160 V C 2.429 178.451 176.094 -0.120 0.000 1.045 160 V CA 1.822 64.075 62.300 -0.078 0.000 1.024 160 V CB -0.795 30.987 31.823 -0.069 0.000 0.651 160 V HN 0.228 nan 8.190 nan 0.000 0.449 161 A N -0.358 122.403 122.820 -0.098 0.000 1.902 161 A HA -0.153 4.130 4.320 -0.061 0.000 0.217 161 A C 2.411 179.912 177.584 -0.139 0.000 1.181 161 A CA 1.969 53.920 52.037 -0.143 0.000 0.623 161 A CB -0.739 18.267 19.000 0.010 0.000 0.818 161 A HN 0.301 nan 8.150 nan 0.000 0.443 162 V N 0.069 119.953 119.914 -0.050 0.000 2.252 162 V HA -0.263 3.820 4.120 -0.061 0.000 0.249 162 V C 2.843 178.856 176.094 -0.135 0.000 1.056 162 V CA 2.209 64.473 62.300 -0.060 0.000 1.022 162 V CB -1.516 30.282 31.823 -0.041 0.000 0.641 162 V HN 0.631 nan 8.190 nan 0.000 0.445 163 G N -0.328 108.393 108.800 -0.132 0.000 2.491 163 G HA2 -0.317 3.606 3.960 -0.061 0.000 0.218 163 G HA3 -0.317 3.606 3.960 -0.061 0.000 0.218 163 G C 1.232 176.003 174.900 -0.215 0.000 1.180 163 G CA 1.253 46.267 45.100 -0.144 0.000 0.774 163 G HN 0.528 nan 8.290 nan 0.000 0.562 164 D N 0.150 120.374 120.400 -0.293 0.000 2.123 164 D HA -0.107 4.496 4.640 -0.061 0.000 0.196 164 D C 2.147 178.137 176.300 -0.517 0.000 0.992 164 D CA 0.790 54.544 54.000 -0.411 0.000 0.833 164 D CB -0.415 40.063 40.800 -0.537 0.000 0.954 164 D HN 0.650 nan 8.370 nan 0.000 0.455 165 W N 0.875 121.914 121.300 -0.435 0.000 2.381 165 W HA 0.007 4.630 4.660 -0.063 0.000 0.301 165 W C 2.404 178.199 176.519 -1.207 0.000 1.205 165 W CA -0.009 56.878 57.345 -0.762 0.000 1.285 165 W CB -0.358 28.485 29.460 -1.028 0.000 1.133 165 W HN -0.081 nan 8.180 nan 0.000 0.521 166 I N 0.218 120.392 120.570 -0.660 0.000 2.226 166 I HA -0.340 3.793 4.170 -0.061 0.000 0.245 166 I C 2.606 178.561 176.117 -0.269 0.000 1.100 166 I CA 1.455 62.433 61.300 -0.536 0.000 1.374 166 I CB -0.865 37.030 38.000 -0.174 0.000 1.057 166 I HN -0.022 nan 8.210 nan 0.000 0.413 167 A N 0.249 122.950 122.820 -0.197 0.000 1.858 167 A HA -0.292 3.992 4.320 -0.061 0.000 0.216 167 A C 2.285 179.864 177.584 -0.007 0.000 1.190 167 A CA 1.997 53.986 52.037 -0.080 0.000 0.617 167 A CB -0.718 18.224 19.000 -0.096 0.000 0.827 167 A HN 0.369 nan 8.150 nan 0.000 0.443 168 M N -0.899 118.679 119.600 -0.036 0.000 2.192 168 M HA -0.167 4.277 4.480 -0.061 0.000 0.259 168 M C 1.458 178.006 176.300 0.413 0.000 1.071 168 M CA 1.494 56.906 55.300 0.187 0.000 1.082 168 M CB -0.850 31.873 32.600 0.205 0.000 1.373 168 M HN 0.371 nan 8.290 nan 0.000 0.408 169 F N -0.957 119.147 119.950 0.256 0.000 2.216 169 F HA -0.105 4.385 4.527 -0.062 0.000 0.300 169 F C 2.629 178.544 175.800 0.191 0.000 1.085 169 F CA 1.179 59.314 58.000 0.225 0.000 1.326 169 F CB -1.790 37.298 39.000 0.147 0.000 1.027 169 F HN 0.130 nan 8.300 nan 0.000 0.497 170 S N -0.319 115.564 115.700 0.305 0.000 2.423 170 S HA -0.144 4.290 4.470 -0.061 0.000 0.231 170 S C 1.948 176.629 174.600 0.134 0.000 1.014 170 S CA 0.979 59.287 58.200 0.180 0.000 0.965 170 S CB -0.304 62.962 63.200 0.110 0.000 0.785 170 S HN 0.332 nan 8.310 nan 0.000 0.495 171 M N -1.429 118.265 119.600 0.157 0.000 2.541 171 M HA 0.080 4.523 4.480 -0.061 0.000 0.252 171 M C -0.280 175.922 176.300 -0.162 0.000 1.125 171 M CA 0.621 55.919 55.300 -0.004 0.000 1.091 171 M CB 0.151 32.750 32.600 -0.000 0.000 1.420 171 M HN 0.252 nan 8.290 nan 0.000 0.486 172 W N 2.089 123.469 121.300 0.135 0.000 1.817 172 W HA 0.321 4.943 4.660 -0.062 0.000 0.289 172 W C -2.280 174.282 176.519 0.072 0.000 0.841 172 W CA -1.803 55.602 57.345 0.100 0.000 2.216 172 W CB 0.057 29.580 29.460 0.105 0.000 2.396 172 W HN -0.116 nan 8.180 nan 0.000 0.421 173 P HA 0.100 nan 4.420 nan 0.000 0.268 173 P C -0.057 177.321 177.300 0.131 0.000 1.204 173 P CA 0.464 63.646 63.100 0.136 0.000 0.768 173 P CB 1.637 33.385 31.700 0.080 0.000 0.842 174 I N 2.678 123.305 120.570 0.095 0.000 2.412 174 I HA 0.250 4.384 4.170 -0.061 0.000 0.279 174 I C 0.945 177.101 176.117 0.065 0.000 1.063 174 I CA -0.797 60.548 61.300 0.076 0.000 1.193 174 I CB 0.529 38.551 38.000 0.037 0.000 1.370 174 I HN 0.364 nan 8.210 nan 0.000 0.479 175 K N 3.252 123.695 120.400 0.071 0.000 2.355 175 K HA 0.088 4.371 4.320 -0.061 0.000 0.270 175 K C 0.382 177.034 176.600 0.086 0.000 1.003 175 K CA 0.058 56.388 56.287 0.072 0.000 0.957 175 K CB 0.824 33.365 32.500 0.069 0.000 0.939 175 K HN 0.478 nan 8.250 nan 0.000 0.482 176 S N 3.037 118.802 115.700 0.107 0.000 2.473 176 S HA 0.141 4.574 4.470 -0.061 0.000 0.312 176 S C -0.519 174.221 174.600 0.233 0.000 1.087 176 S CA -0.657 57.646 58.200 0.172 0.000 1.077 176 S CB -0.361 62.955 63.200 0.193 0.000 1.065 176 S HN 0.665 nan 8.310 nan 0.000 0.510 177 T N 2.807 117.466 114.554 0.175 0.000 2.927 177 T HA 0.580 4.894 4.350 -0.061 0.000 0.286 177 T C -2.296 172.475 174.700 0.118 0.000 1.040 177 T CA -1.937 60.260 62.100 0.162 0.000 1.010 177 T CB 1.067 69.998 68.868 0.106 0.000 1.177 177 T HN 0.131 nan 8.240 nan 0.000 0.546 178 P HA 0.061 nan 4.420 nan 0.000 0.218 178 P C 1.767 179.065 177.300 -0.004 0.000 1.149 178 P CA 1.082 64.217 63.100 0.058 0.000 0.817 178 P CB -0.392 31.373 31.700 0.110 0.000 0.785 179 G N 0.214 109.073 108.800 0.098 0.000 2.421 179 G HA2 -0.258 3.665 3.960 -0.061 0.000 0.216 179 G HA3 -0.258 3.665 3.960 -0.061 0.000 0.216 179 G C 1.472 176.440 174.900 0.113 0.000 1.171 179 G CA 0.551 45.773 45.100 0.204 0.000 0.775 179 G HN 0.212 nan 8.290 nan 0.000 0.543 180 L N 0.651 121.888 121.223 0.024 0.000 2.043 180 L HA -0.047 4.256 4.340 -0.061 0.000 0.212 180 L C 2.783 179.557 176.870 -0.159 0.000 1.075 180 L CA 2.287 57.110 54.840 -0.029 0.000 0.752 180 L CB -0.374 41.674 42.059 -0.019 0.000 0.891 180 L HN 0.253 nan 8.230 nan 0.000 0.432 181 R N -1.148 119.126 120.500 -0.377 0.000 2.092 181 R HA -0.159 4.145 4.340 -0.061 0.000 0.231 181 R C 2.424 178.510 176.300 -0.357 0.000 1.119 181 R CA 1.958 57.714 56.100 -0.574 0.000 0.970 181 R CB -1.482 28.092 30.300 -1.211 0.000 0.864 181 R HN 0.584 nan 8.270 nan 0.000 0.440 182 C N 0.554 119.655 119.300 -0.331 0.000 2.440 182 C HA 0.012 4.436 4.460 -0.061 0.000 0.278 182 C C 2.323 177.079 174.990 -0.390 0.000 1.295 182 C CA 0.851 59.565 59.018 -0.505 0.000 1.738 182 C CB -0.790 26.390 27.740 -0.933 0.000 1.987 182 C HN 0.602 nan 8.230 nan 0.000 0.492 183 Q N -0.184 119.571 119.800 -0.075 0.000 2.226 183 Q HA -0.196 4.108 4.340 -0.061 0.000 0.204 183 Q C 1.995 178.000 176.000 0.009 0.000 0.975 183 Q CA 1.190 57.053 55.803 0.099 0.000 0.866 183 Q CB -0.299 28.541 28.738 0.169 0.000 0.915 183 Q HN 0.630 nan 8.270 nan 0.000 0.440 184 L N 1.097 122.279 121.223 -0.069 0.000 2.127 184 L HA -0.192 4.111 4.340 -0.061 0.000 0.211 184 L C 1.163 177.989 176.870 -0.074 0.000 1.089 184 L CA 1.749 56.545 54.840 -0.074 0.000 0.757 184 L CB -0.067 41.928 42.059 -0.106 0.000 0.899 184 L HN 0.097 nan 8.230 nan 0.000 0.434 185 D N -1.904 118.439 120.400 -0.094 0.000 2.339 185 D HA 0.069 4.672 4.640 -0.061 0.000 0.217 185 D C 0.486 176.773 176.300 -0.021 0.000 1.050 185 D CA 0.288 54.241 54.000 -0.079 0.000 0.856 185 D CB -0.136 40.598 40.800 -0.109 0.000 0.922 185 D HN 0.287 nan 8.370 nan 0.000 0.518 186 C N 2.288 121.609 119.300 0.035 0.000 2.615 186 C HA 0.719 5.142 4.460 -0.061 0.000 0.503 186 C C 0.815 175.868 174.990 0.105 0.000 1.039 186 C CA -0.539 58.580 59.018 0.169 0.000 1.226 186 C CB -1.943 25.957 27.740 0.267 0.000 1.447 186 C HN 0.215 nan 8.230 nan 0.000 0.572 187 A N 2.600 125.355 122.820 -0.109 0.000 2.609 187 A HA 0.833 5.116 4.320 -0.061 0.000 0.291 187 A C -2.998 174.206 177.584 -0.634 0.000 1.096 187 A CA -1.220 50.467 52.037 -0.582 0.000 0.684 187 A CB 0.831 19.647 19.000 -0.307 0.000 1.282 187 A HN 0.231 nan 8.150 nan 0.000 0.412 188 P HA 0.056 nan 4.420 nan 0.000 0.257 188 P C 0.128 177.342 177.300 -0.144 0.000 1.189 188 P CA 0.512 63.401 63.100 -0.353 0.000 0.780 188 P CB 0.535 32.067 31.700 -0.280 0.000 0.772 189 Q N 0.946 120.725 119.800 -0.035 0.000 2.245 189 Q HA 0.012 4.315 4.340 -0.061 0.000 0.201 189 Q C 1.127 177.116 176.000 -0.019 0.000 0.955 189 Q CA 1.184 56.974 55.803 -0.021 0.000 0.870 189 Q CB -0.246 28.499 28.738 0.011 0.000 0.945 189 Q HN 0.566 nan 8.270 nan 0.000 0.461 190 T N -2.354 112.195 114.554 -0.008 0.000 2.804 190 T HA 0.373 4.686 4.350 -0.061 0.000 0.290 190 T C -0.382 174.300 174.700 -0.030 0.000 1.099 190 T CA -1.002 61.088 62.100 -0.017 0.000 1.011 190 T CB 1.221 70.084 68.868 -0.008 0.000 1.291 190 T HN -0.116 nan 8.240 nan 0.000 0.523 191 N N 0.586 119.258 118.700 -0.047 0.000 2.402 191 N HA 0.211 4.915 4.740 -0.061 0.000 0.252 191 N C 0.650 176.088 175.510 -0.121 0.000 1.118 191 N CA -0.532 52.474 53.050 -0.072 0.000 0.945 191 N CB 0.338 38.785 38.487 -0.066 0.000 1.147 191 N HN 0.417 nan 8.380 nan 0.000 0.495 192 R N 3.373 123.768 120.500 -0.175 0.000 2.317 192 R HA 0.173 4.476 4.340 -0.061 0.000 0.208 192 R C 1.226 177.066 176.300 -0.767 0.000 0.914 192 R CA -0.017 55.851 56.100 -0.387 0.000 1.060 192 R CB -0.260 29.878 30.300 -0.271 0.000 1.015 192 R HN 0.622 nan 8.270 nan 0.000 0.498 193 L N 0.860 121.824 121.223 -0.431 0.000 2.056 193 L HA -0.082 4.221 4.340 -0.061 0.000 0.207 193 L C -0.609 176.123 176.870 -0.231 0.000 1.078 193 L CA 1.323 55.969 54.840 -0.324 0.000 0.749 193 L CB -1.548 40.453 42.059 -0.096 0.000 0.901 193 L HN 0.031 nan 8.230 nan 0.000 0.433 194 P HA -0.223 nan 4.420 nan 0.000 0.216 194 P C 1.462 178.706 177.300 -0.093 0.000 1.150 194 P CA 1.967 65.008 63.100 -0.098 0.000 0.843 194 P CB -0.026 31.625 31.700 -0.081 0.000 0.787 195 A N -1.711 121.002 122.820 -0.180 0.000 2.015 195 A HA -0.185 4.098 4.320 -0.061 0.000 0.219 195 A C 1.631 179.261 177.584 0.077 0.000 1.163 195 A CA 1.175 53.163 52.037 -0.083 0.000 0.646 195 A CB -1.610 17.322 19.000 -0.114 0.000 0.806 195 A HN 0.135 nan 8.150 nan 0.000 0.448 196 Y N 0.006 120.302 120.300 -0.007 0.000 2.561 196 Y HA 0.037 4.552 4.550 -0.058 0.000 0.291 196 Y C 2.198 178.091 175.900 -0.010 0.000 1.141 196 Y CA 0.112 58.205 58.100 -0.012 0.000 1.303 196 Y CB -0.533 37.921 38.460 -0.009 0.000 1.015 196 Y HN 0.314 nan 8.280 nan 0.000 0.547 197 R N 0.111 120.681 120.500 0.117 0.000 2.237 197 R HA -0.092 4.211 4.340 -0.061 0.000 0.219 197 R C 0.852 177.184 176.300 0.053 0.000 1.080 197 R CA 1.151 57.291 56.100 0.066 0.000 0.995 197 R CB -0.331 29.988 30.300 0.032 0.000 0.875 197 R HN 0.531 nan 8.270 nan 0.000 0.462 198 N N 0.086 118.821 118.700 0.060 0.000 2.325 198 N HA 0.117 4.820 4.740 -0.061 0.000 0.182 198 N C -0.034 175.500 175.510 0.040 0.000 1.088 198 N CA -0.199 52.876 53.050 0.041 0.000 0.879 198 N CB 0.472 38.979 38.487 0.033 0.000 0.983 198 N HN 0.008 nan 8.380 nan 0.000 0.471 199 I N 1.393 121.995 120.570 0.054 0.000 2.587 199 I HA -0.047 4.087 4.170 -0.061 0.000 0.284 199 I C 1.163 177.292 176.117 0.021 0.000 1.134 199 I CA -0.254 61.062 61.300 0.028 0.000 1.410 199 I CB 1.033 39.037 38.000 0.006 0.000 1.392 199 I HN 0.176 nan 8.210 nan 0.000 0.545 200 A N 5.867 128.696 122.820 0.015 0.000 2.044 200 A HA 0.376 4.660 4.320 -0.061 0.000 0.213 200 A C 1.372 178.970 177.584 0.023 0.000 1.169 200 A CA 0.523 52.571 52.037 0.018 0.000 0.724 200 A CB -0.067 18.941 19.000 0.013 0.000 0.840 200 A HN 0.721 nan 8.150 nan 0.000 0.463 201 A N 0.835 123.668 122.820 0.021 0.000 2.425 201 A HA 0.506 4.790 4.320 -0.061 0.000 0.242 201 A C -2.485 175.142 177.584 0.072 0.000 1.077 201 A CA -1.000 51.060 52.037 0.037 0.000 0.781 201 A CB -0.473 18.544 19.000 0.028 0.000 1.020 201 A HN 0.227 nan 8.150 nan 0.000 0.494 202 P HA 0.384 nan 4.420 nan 0.000 0.271 202 P C -1.000 176.503 177.300 0.338 0.000 1.216 202 P CA 0.030 63.264 63.100 0.222 0.000 0.771 202 P CB 0.893 32.733 31.700 0.233 0.000 0.864 203 V N 4.138 124.154 119.914 0.171 0.000 2.733 203 V HA 0.305 4.388 4.120 -0.061 0.000 0.306 203 V C -0.570 175.201 176.094 -0.538 0.000 1.084 203 V CA -0.703 61.526 62.300 -0.118 0.000 0.905 203 V CB 2.210 33.969 31.823 -0.108 0.000 1.010 203 V HN 0.330 nan 8.190 nan 0.000 0.424 204 L N 5.884 126.462 121.223 -1.074 0.000 2.287 204 L HA 0.727 5.030 4.340 -0.061 0.000 0.287 204 L C -0.590 175.964 176.870 -0.527 0.000 1.022 204 L CA 0.061 54.326 54.840 -0.957 0.000 0.814 204 L CB 1.641 42.864 42.059 -1.394 0.000 1.217 204 L HN 0.457 nan 8.230 nan 0.000 0.420 205 V N 6.985 126.701 119.914 -0.330 0.000 2.370 205 V HA 0.443 4.527 4.120 -0.061 0.000 0.283 205 V C 0.148 176.068 176.094 -0.290 0.000 1.023 205 V CA -0.382 61.792 62.300 -0.211 0.000 0.857 205 V CB 1.451 33.260 31.823 -0.024 0.000 0.985 205 V HN 0.602 nan 8.190 nan 0.000 0.443 206 I N 4.309 124.678 120.570 -0.336 0.000 2.354 206 I HA 0.611 4.744 4.170 -0.061 0.000 0.292 206 I C 0.776 176.589 176.117 -0.506 0.000 0.989 206 I CA -0.174 60.856 61.300 -0.449 0.000 1.188 206 I CB 1.712 39.505 38.000 -0.346 0.000 1.342 206 I HN 0.689 nan 8.210 nan 0.000 0.457 207 G N 5.411 113.925 108.800 -0.476 0.000 2.420 207 G HA2 0.677 4.600 3.960 -0.061 0.000 0.331 207 G HA3 0.677 4.600 3.960 -0.061 0.000 0.331 207 G C -1.183 173.631 174.900 -0.144 0.000 1.168 207 G CA -0.296 44.679 45.100 -0.209 0.000 0.936 207 G HN 0.271 nan 8.290 nan 0.000 0.479 208 F N 1.470 121.461 119.950 0.068 0.000 2.388 208 F HA 0.494 4.983 4.527 -0.062 0.000 0.358 208 F C 1.336 177.180 175.800 0.074 0.000 1.122 208 F CA -1.208 56.820 58.000 0.047 0.000 1.056 208 F CB 1.546 40.562 39.000 0.027 0.000 1.155 208 F HN 0.602 nan 8.300 nan 0.000 0.461 209 A N 1.832 124.800 122.820 0.248 0.000 1.940 209 A HA -0.233 4.050 4.320 -0.061 0.000 0.221 209 A C 1.601 179.275 177.584 0.150 0.000 1.190 209 A CA 2.320 54.459 52.037 0.170 0.000 0.647 209 A CB -0.445 18.630 19.000 0.124 0.000 0.821 209 A HN 0.663 nan 8.150 nan 0.000 0.457 210 D N -0.433 120.052 120.400 0.140 0.000 2.363 210 D HA 0.102 4.706 4.640 -0.061 0.000 0.214 210 D C -0.266 176.104 176.300 0.116 0.000 1.093 210 D CA -0.124 53.938 54.000 0.103 0.000 0.837 210 D CB -0.013 40.826 40.800 0.065 0.000 0.948 210 D HN 0.312 nan 8.370 nan 0.000 0.507 211 D N 0.709 121.214 120.400 0.176 0.000 2.358 211 D HA -0.021 4.582 4.640 -0.061 0.000 0.258 211 D C 1.424 177.819 176.300 0.159 0.000 1.223 211 D CA 0.001 54.122 54.000 0.203 0.000 0.886 211 D CB 1.315 42.302 40.800 0.312 0.000 1.120 211 D HN -0.053 nan 8.370 nan 0.000 0.482 212 V N 2.014 121.998 119.914 0.116 0.000 3.590 212 V HA 0.030 4.114 4.120 -0.061 0.000 0.265 212 V C 1.803 177.997 176.094 0.167 0.000 1.239 212 V CA -0.047 62.338 62.300 0.142 0.000 1.117 212 V CB 0.202 32.103 31.823 0.130 0.000 0.818 212 V HN 0.358 nan 8.190 nan 0.000 0.451 213 V N 1.557 121.493 119.914 0.037 0.000 2.426 213 V HA 0.052 4.136 4.120 -0.061 0.000 0.242 213 V C 1.363 177.460 176.094 0.005 0.000 1.036 213 V CA 2.029 64.284 62.300 -0.076 0.000 1.044 213 V CB 0.006 31.472 31.823 -0.596 0.000 0.688 213 V HN 0.796 nan 8.190 nan 0.000 0.462 214 T N -0.527 114.076 114.554 0.082 0.000 3.141 214 T HA 0.406 4.719 4.350 -0.061 0.000 0.377 214 T C -2.826 171.949 174.700 0.126 0.000 1.258 214 T CA -1.830 60.337 62.100 0.110 0.000 1.263 214 T CB 1.327 70.296 68.868 0.169 0.000 1.066 214 T HN 0.117 nan 8.240 nan 0.000 0.546 215 P HA 0.184 nan 4.420 nan 0.000 0.269 215 P C -1.826 175.555 177.300 0.135 0.000 1.209 215 P CA -1.163 62.038 63.100 0.168 0.000 0.776 215 P CB 0.628 32.485 31.700 0.262 0.000 0.876 216 P HA -0.215 nan 4.420 nan 0.000 0.217 216 P C 1.595 178.938 177.300 0.073 0.000 1.151 216 P CA 1.824 65.028 63.100 0.173 0.000 0.849 216 P CB -0.705 31.135 31.700 0.234 0.000 0.787 217 Y N -0.230 120.055 120.300 -0.025 0.000 2.333 217 Y HA -0.071 4.443 4.550 -0.061 0.000 0.290 217 Y C 1.981 177.831 175.900 -0.084 0.000 1.144 217 Y CA 0.907 58.956 58.100 -0.085 0.000 1.228 217 Y CB -1.627 36.799 38.460 -0.056 0.000 0.985 217 Y HN -0.172 nan 8.280 nan 0.000 0.542 218 L N 0.436 121.242 121.223 -0.695 0.000 2.240 218 L HA 0.058 4.361 4.340 -0.061 0.000 0.211 218 L C 2.748 179.475 176.870 -0.239 0.000 1.106 218 L CA 0.809 55.317 54.840 -0.553 0.000 0.793 218 L CB -1.004 40.774 42.059 -0.468 0.000 0.927 218 L HN 0.472 nan 8.230 nan 0.000 0.446 219 G N -0.038 108.676 108.800 -0.144 0.000 2.459 219 G HA2 -0.259 3.664 3.960 -0.061 0.000 0.217 219 G HA3 -0.259 3.664 3.960 -0.061 0.000 0.217 219 G C 1.737 176.567 174.900 -0.117 0.000 1.183 219 G CA 0.442 45.519 45.100 -0.038 0.000 0.776 219 G HN 0.185 nan 8.290 nan 0.000 0.552 220 R N 0.364 120.637 120.500 -0.378 0.000 2.096 220 R HA -0.127 4.176 4.340 -0.061 0.000 0.240 220 R C 2.625 178.783 176.300 -0.238 0.000 1.139 220 R CA 1.809 57.578 56.100 -0.551 0.000 0.952 220 R CB -0.359 29.564 30.300 -0.629 0.000 0.854 220 R HN 0.525 nan 8.270 nan 0.000 0.436 221 E N -0.371 119.722 120.200 -0.178 0.000 2.070 221 E HA -0.219 4.094 4.350 -0.061 0.000 0.197 221 E C 2.022 178.600 176.600 -0.036 0.000 1.004 221 E CA 1.708 58.048 56.400 -0.100 0.000 0.805 221 E CB -0.110 29.519 29.700 -0.118 0.000 0.744 221 E HN 0.143 nan 8.360 nan 0.000 0.451 222 V N 1.315 121.220 119.914 -0.015 0.000 2.295 222 V HA -0.302 3.782 4.120 -0.061 0.000 0.246 222 V C 2.360 178.471 176.094 0.030 0.000 1.049 222 V CA 1.902 64.240 62.300 0.063 0.000 1.024 222 V CB -0.767 31.085 31.823 0.048 0.000 0.648 222 V HN 0.353 nan 8.190 nan 0.000 0.447 223 A N -0.321 122.497 122.820 -0.005 0.000 1.940 223 A HA -0.281 4.003 4.320 -0.061 0.000 0.219 223 A C 1.981 179.565 177.584 0.000 0.000 1.176 223 A CA 2.166 54.204 52.037 0.002 0.000 0.631 223 A CB -0.579 18.449 19.000 0.046 0.000 0.814 223 A HN 0.579 nan 8.150 nan 0.000 0.446 224 D N -0.200 120.191 120.400 -0.014 0.000 2.123 224 D HA 0.025 4.628 4.640 -0.061 0.000 0.200 224 D C 2.249 178.558 176.300 0.014 0.000 0.976 224 D CA 1.378 55.374 54.000 -0.008 0.000 0.831 224 D CB -0.410 40.376 40.800 -0.024 0.000 0.974 224 D HN 0.423 nan 8.370 nan 0.000 0.469 225 A N 0.706 123.545 122.820 0.032 0.000 1.969 225 A HA -0.051 4.232 4.320 -0.061 0.000 0.218 225 A C 1.300 178.924 177.584 0.067 0.000 1.169 225 A CA 0.478 52.550 52.037 0.059 0.000 0.635 225 A CB -0.548 18.514 19.000 0.104 0.000 0.810 225 A HN 0.188 nan 8.150 nan 0.000 0.445 226 L N 0.391 121.647 121.223 0.054 0.000 2.369 226 L HA 0.164 4.467 4.340 -0.061 0.000 0.279 226 L C -1.601 175.285 176.870 0.027 0.000 1.108 226 L CA -1.579 53.283 54.840 0.036 0.000 0.852 226 L CB 0.900 42.958 42.059 -0.001 0.000 1.169 226 L HN 0.093 nan 8.230 nan 0.000 0.452 227 P HA -0.094 nan 4.420 nan 0.000 0.218 227 P C 0.321 177.637 177.300 0.028 0.000 1.149 227 P CA 1.252 64.368 63.100 0.027 0.000 0.817 227 P CB 0.234 31.949 31.700 0.026 0.000 0.785 228 N N -0.823 117.896 118.700 0.032 0.000 2.401 228 N HA 0.153 4.856 4.740 -0.061 0.000 0.264 228 N C 0.562 176.099 175.510 0.045 0.000 1.238 228 N CA 0.044 53.121 53.050 0.045 0.000 0.889 228 N CB 0.889 39.409 38.487 0.056 0.000 1.196 228 N HN 0.035 nan 8.380 nan 0.000 0.511 229 G N 0.669 109.478 108.800 0.016 0.000 2.377 229 G HA2 0.469 4.392 3.960 -0.061 0.000 0.299 229 G HA3 0.469 4.392 3.960 -0.061 0.000 0.299 229 G C -0.157 174.736 174.900 -0.011 0.000 1.150 229 G CA -0.331 44.757 45.100 -0.021 0.000 0.847 229 G HN 0.186 nan 8.290 nan 0.000 0.501 230 R N 0.558 121.027 120.500 -0.053 0.000 2.892 230 R HA 0.650 4.954 4.340 -0.061 0.000 0.265 230 R C -1.843 174.452 176.300 -0.009 0.000 1.025 230 R CA -0.921 55.166 56.100 -0.020 0.000 0.982 230 R CB 1.773 32.050 30.300 -0.037 0.000 1.185 230 R HN 0.536 nan 8.270 nan 0.000 0.484 231 Y N 2.531 122.770 120.300 -0.101 0.000 2.499 231 Y HA 0.644 5.158 4.550 -0.060 0.000 0.347 231 Y C -1.853 173.997 175.900 -0.084 0.000 0.987 231 Y CA -1.032 57.005 58.100 -0.104 0.000 1.044 231 Y CB 1.766 40.184 38.460 -0.070 0.000 1.245 231 Y HN 0.575 nan 8.280 nan 0.000 0.461 232 L N 5.002 125.682 121.223 -0.904 0.000 2.464 232 L HA 0.494 4.797 4.340 -0.061 0.000 0.266 232 L C -1.578 174.779 176.870 -0.856 0.000 0.965 232 L CA -0.352 54.108 54.840 -0.634 0.000 0.833 232 L CB 2.319 44.180 42.059 -0.331 0.000 1.296 232 L HN 0.768 nan 8.230 nan 0.000 0.405 233 Q N 3.934 123.456 119.800 -0.463 0.000 2.271 233 Q HA 0.569 4.872 4.340 -0.061 0.000 0.258 233 Q C -1.143 174.832 176.000 -0.041 0.000 0.936 233 Q CA -0.777 54.900 55.803 -0.210 0.000 0.909 233 Q CB 1.358 30.123 28.738 0.045 0.000 1.253 233 Q HN 0.588 nan 8.270 nan 0.000 0.440 234 I N 6.640 127.251 120.570 0.069 0.000 2.325 234 I HA 0.291 4.424 4.170 -0.061 0.000 0.291 234 I C -2.090 174.099 176.117 0.120 0.000 1.019 234 I CA -2.549 58.828 61.300 0.128 0.000 1.302 234 I CB 0.368 38.510 38.000 0.237 0.000 1.401 234 I HN 0.523 nan 8.210 nan 0.000 0.485 235 P HA 0.115 nan 4.420 nan 0.000 0.274 235 P C -0.235 177.096 177.300 0.053 0.000 1.231 235 P CA -0.035 63.106 63.100 0.068 0.000 0.790 235 P CB 0.609 32.340 31.700 0.052 0.000 0.951 236 D N -1.436 118.994 120.400 0.051 0.000 2.708 236 D HA -0.170 4.433 4.640 -0.061 0.000 0.236 236 D C -0.282 176.019 176.300 0.003 0.000 1.146 236 D CA 1.246 55.267 54.000 0.035 0.000 0.662 236 D CB -1.221 39.599 40.800 0.035 0.000 1.059 236 D HN 0.575 nan 8.370 nan 0.000 0.428 237 A N 0.168 122.981 122.820 -0.012 0.000 2.330 237 A HA 0.693 4.976 4.320 -0.061 0.000 0.313 237 A C 0.870 178.389 177.584 -0.108 0.000 1.124 237 A CA 0.118 52.068 52.037 -0.145 0.000 0.774 237 A CB 1.694 20.538 19.000 -0.260 0.000 1.198 237 A HN 0.168 nan 8.150 nan 0.000 0.465 238 G N -0.212 108.469 108.800 -0.199 0.000 2.570 238 G HA2 0.278 4.201 3.960 -0.061 0.000 0.276 238 G HA3 0.278 4.201 3.960 -0.061 0.000 0.276 238 G C 0.736 175.527 174.900 -0.181 0.000 1.346 238 G CA 0.297 45.295 45.100 -0.170 0.000 1.034 238 G HN 1.028 nan 8.290 nan 0.000 0.512 239 H N -1.229 117.748 119.070 -0.155 0.000 2.460 239 H HA -0.039 4.481 4.556 -0.060 0.000 0.297 239 H C 1.580 176.862 175.328 -0.077 0.000 1.103 239 H CA 1.148 57.204 56.048 0.013 0.000 1.292 239 H CB 0.088 29.810 29.762 -0.067 0.000 1.376 239 H HN 0.102 nan 8.280 nan 0.000 0.531 240 L N 0.872 121.780 121.223 -0.525 0.000 2.978 240 L HA 0.275 4.578 4.340 -0.061 0.000 0.239 240 L C 2.080 178.439 176.870 -0.853 0.000 1.293 240 L CA 0.626 55.031 54.840 -0.726 0.000 1.085 240 L CB -0.323 41.126 42.059 -1.016 0.000 1.432 240 L HN 0.426 nan 8.230 nan 0.000 0.512 241 G N 0.019 108.127 108.800 -1.153 0.000 2.485 241 G HA2 -0.345 3.579 3.960 -0.061 0.000 0.221 241 G HA3 -0.345 3.579 3.960 -0.061 0.000 0.221 241 G C 1.412 175.875 174.900 -0.729 0.000 1.115 241 G CA 1.148 45.396 45.100 -1.420 0.000 0.751 241 G HN 0.550 nan 8.290 nan 0.000 0.567 242 F N -1.268 118.461 119.950 -0.369 0.000 2.325 242 F HA 0.322 4.813 4.527 -0.061 0.000 0.299 242 F C 1.995 177.823 175.800 0.047 0.000 1.090 242 F CA 0.153 58.181 58.000 0.047 0.000 1.392 242 F CB -0.534 38.644 39.000 0.297 0.000 1.053 242 F HN 0.077 nan 8.300 nan 0.000 0.521 243 F N 0.750 120.113 119.950 -0.978 0.000 2.387 243 F HA 0.080 4.570 4.527 -0.061 0.000 0.294 243 F C 2.568 178.132 175.800 -0.394 0.000 1.093 243 F CA 0.966 58.572 58.000 -0.657 0.000 1.420 243 F CB -0.077 38.516 39.000 -0.678 0.000 1.086 243 F HN 0.055 nan 8.300 nan 0.000 0.531 244 E N -0.220 119.856 120.200 -0.206 0.000 2.190 244 E HA -0.024 4.290 4.350 -0.061 0.000 0.191 244 E C 0.586 177.162 176.600 -0.039 0.000 0.978 244 E CA 0.443 56.828 56.400 -0.025 0.000 0.839 244 E CB 0.388 29.970 29.700 -0.198 0.000 0.787 244 E HN -0.000 nan 8.360 nan 0.000 0.473 245 R N 0.410 120.823 120.500 -0.145 0.000 2.881 245 R HA 0.191 4.494 4.340 -0.061 0.000 0.331 245 R C -2.156 174.113 176.300 -0.052 0.000 1.207 245 R CA -1.591 54.462 56.100 -0.079 0.000 1.265 245 R CB 0.763 31.016 30.300 -0.078 0.000 1.351 245 R HN 0.215 nan 8.270 nan 0.000 0.613 246 P HA -0.116 nan 4.420 nan 0.000 0.218 246 P C 0.383 177.720 177.300 0.062 0.000 1.149 246 P CA 1.179 64.255 63.100 -0.039 0.000 0.817 246 P CB 0.561 32.133 31.700 -0.213 0.000 0.785 247 E N 0.829 121.053 120.200 0.040 0.000 2.047 247 E HA -0.073 4.241 4.350 -0.061 0.000 0.191 247 E C 2.318 178.955 176.600 0.062 0.000 0.987 247 E CA 1.437 57.872 56.400 0.058 0.000 0.799 247 E CB -1.429 28.296 29.700 0.042 0.000 0.752 247 E HN 0.174 nan 8.360 nan 0.000 0.449 248 A N 0.999 123.851 122.820 0.053 0.000 1.902 248 A HA -0.132 4.151 4.320 -0.061 0.000 0.217 248 A C 2.507 180.141 177.584 0.083 0.000 1.181 248 A CA 1.472 53.543 52.037 0.057 0.000 0.623 248 A CB -0.791 18.238 19.000 0.047 0.000 0.818 248 A HN 0.156 nan 8.150 nan 0.000 0.443 249 V N 0.911 120.899 119.914 0.123 0.000 2.358 249 V HA -0.219 3.865 4.120 -0.061 0.000 0.246 249 V C 2.263 178.467 176.094 0.182 0.000 1.047 249 V CA 1.993 64.403 62.300 0.183 0.000 1.035 249 V CB -0.986 31.011 31.823 0.289 0.000 0.658 249 V HN 0.531 nan 8.190 nan 0.000 0.452 250 N N 0.293 119.108 118.700 0.191 0.000 2.084 250 N HA -0.140 4.563 4.740 -0.061 0.000 0.190 250 N C 1.952 177.505 175.510 0.072 0.000 1.030 250 N CA 1.995 55.152 53.050 0.179 0.000 0.849 250 N CB -0.859 37.741 38.487 0.188 0.000 1.012 250 N HN 0.408 nan 8.380 nan 0.000 0.423 251 T N 1.133 115.722 114.554 0.059 0.000 2.685 251 T HA -0.155 4.158 4.350 -0.061 0.000 0.268 251 T C 1.898 176.613 174.700 0.025 0.000 1.034 251 T CA 1.698 63.817 62.100 0.032 0.000 1.149 251 T CB -0.358 68.530 68.868 0.034 0.000 0.860 251 T HN 0.394 nan 8.240 nan 0.000 0.449 252 A N 0.923 123.762 122.820 0.030 0.000 1.897 252 A HA 0.084 4.367 4.320 -0.061 0.000 0.215 252 A C 2.358 179.934 177.584 -0.013 0.000 1.181 252 A CA 1.120 53.160 52.037 0.005 0.000 0.620 252 A CB -0.560 18.431 19.000 -0.015 0.000 0.821 252 A HN 0.425 nan 8.150 nan 0.000 0.443 253 M N -0.392 119.202 119.600 -0.009 0.000 2.080 253 M HA -0.155 4.288 4.480 -0.061 0.000 0.260 253 M C 2.160 178.420 176.300 -0.066 0.000 1.068 253 M CA 1.548 56.805 55.300 -0.073 0.000 1.109 253 M CB -0.647 32.039 32.600 0.145 0.000 1.342 253 M HN 0.383 nan 8.290 nan 0.000 0.405 254 L N -0.424 120.779 121.223 -0.034 0.000 2.017 254 L HA -0.215 4.089 4.340 -0.061 0.000 0.208 254 L C 2.514 179.423 176.870 0.064 0.000 1.073 254 L CA 1.228 56.062 54.840 -0.010 0.000 0.745 254 L CB -0.706 41.303 42.059 -0.083 0.000 0.894 254 L HN 0.211 nan 8.230 nan 0.000 0.432 255 K N -0.022 120.402 120.400 0.040 0.000 2.020 255 K HA -0.256 4.027 4.320 -0.061 0.000 0.212 255 K C 1.931 178.570 176.600 0.064 0.000 1.050 255 K CA 1.948 58.264 56.287 0.049 0.000 0.929 255 K CB -0.443 32.083 32.500 0.043 0.000 0.714 255 K HN 0.141 nan 8.250 nan 0.000 0.443 256 F N -0.071 119.819 119.950 -0.101 0.000 2.084 256 F HA -0.145 4.362 4.527 -0.033 0.000 0.296 256 F C 1.671 177.453 175.800 -0.029 0.000 1.111 256 F CA 1.306 59.224 58.000 -0.136 0.000 1.224 256 F CB -0.419 38.402 39.000 -0.299 0.000 0.991 256 F HN -0.045 nan 8.300 nan 0.000 0.471 257 F N 1.044 120.866 119.950 -0.213 0.000 2.202 257 F HA -0.108 4.387 4.527 -0.053 0.000 0.301 257 F C 2.605 178.320 175.800 -0.142 0.000 1.082 257 F CA 0.904 58.744 58.000 -0.266 0.000 1.313 257 F CB -1.694 37.227 39.000 -0.132 0.000 1.024 257 F HN 0.125 nan 8.300 nan 0.000 0.495 258 A N -0.836 122.059 122.820 0.125 0.000 2.167 258 A HA -0.046 4.237 4.320 -0.061 0.000 0.214 258 A C 2.096 179.671 177.584 -0.015 0.000 1.151 258 A CA 1.263 53.342 52.037 0.070 0.000 0.735 258 A CB -0.828 18.212 19.000 0.066 0.000 0.802 258 A HN 0.335 nan 8.150 nan 0.000 0.467 259 S N -0.797 114.851 115.700 -0.087 0.000 2.556 259 S HA 0.330 4.763 4.470 -0.061 0.000 0.216 259 S C 0.321 174.837 174.600 -0.139 0.000 0.970 259 S CA 0.286 58.428 58.200 -0.096 0.000 0.912 259 S CB -0.743 62.410 63.200 -0.078 0.000 0.790 259 S HN 1.011 nan 8.310 nan 0.000 0.504 260 V N -0.258 119.550 119.914 -0.177 0.000 2.789 260 V HA 0.778 4.861 4.120 -0.061 0.000 0.311 260 V C -0.692 175.354 176.094 -0.081 0.000 1.073 260 V CA -1.483 60.724 62.300 -0.156 0.000 0.921 260 V CB 1.468 33.131 31.823 -0.267 0.000 1.009 260 V HN 0.339 nan 8.190 nan 0.000 0.426 261 K N 4.101 124.466 120.400 -0.057 0.000 2.319 261 K HA 0.729 5.012 4.320 -0.061 0.000 0.265 261 K C 0.364 176.940 176.600 -0.040 0.000 1.000 261 K CA 0.560 56.823 56.287 -0.040 0.000 0.943 261 K CB 0.471 32.951 32.500 -0.032 0.000 0.950 261 K HN 1.368 nan 8.250 nan 0.000 0.485 262 A N 0.000 122.799 122.820 -0.035 0.000 2.254 262 A HA 0.000 4.283 4.320 -0.061 0.000 0.244 262 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 262 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486