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 1fw0_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.609 176.600 0.015 0.000 0.988 4 K CA 0.000 56.291 56.287 0.007 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.141 116.710 114.554 0.024 0.000 2.853 5 T HA 0.385 4.720 4.350 -0.025 0.000 0.298 5 T C 0.342 175.051 174.700 0.015 0.000 0.978 5 T CA -0.130 61.999 62.100 0.049 0.000 1.152 5 T CB 0.314 69.208 68.868 0.043 0.000 0.914 5 T HN 0.539 nan 8.240 nan 0.000 0.539 6 V N 5.212 125.134 119.914 0.014 0.000 2.555 6 V HA 0.143 4.248 4.120 -0.025 0.000 0.286 6 V C 0.449 176.552 176.094 0.015 0.000 1.044 6 V CA -0.457 61.784 62.300 -0.097 0.000 1.026 6 V CB 1.262 32.827 31.823 -0.430 0.000 0.981 6 V HN 0.605 nan 8.190 nan 0.000 0.480 7 V N 6.295 126.190 119.914 -0.031 0.000 2.333 7 V HA 0.248 4.352 4.120 -0.025 0.000 0.274 7 V C 0.051 176.137 176.094 -0.014 0.000 1.028 7 V CA -0.370 61.932 62.300 0.002 0.000 0.851 7 V CB 1.534 33.348 31.823 -0.015 0.000 1.000 7 V HN 0.629 nan 8.190 nan 0.000 0.456 8 V N 4.576 124.511 119.914 0.036 0.000 2.406 8 V HA 0.297 4.401 4.120 -0.025 0.000 0.272 8 V C 0.594 176.666 176.094 -0.036 0.000 1.043 8 V CA -0.086 62.215 62.300 0.002 0.000 0.915 8 V CB 1.600 33.456 31.823 0.055 0.000 0.988 8 V HN 0.884 nan 8.190 nan 0.000 0.466 9 T N 4.094 118.609 114.554 -0.065 0.000 2.837 9 T HA 0.577 4.912 4.350 -0.025 0.000 0.285 9 T C -0.161 174.471 174.700 -0.114 0.000 0.984 9 T CA 0.069 62.116 62.100 -0.088 0.000 1.049 9 T CB 1.232 70.050 68.868 -0.083 0.000 0.947 9 T HN 0.936 nan 8.240 nan 0.000 0.472 10 T N 3.598 118.061 114.554 -0.152 0.000 2.681 10 T HA 0.723 5.057 4.350 -0.025 0.000 0.296 10 T C -1.679 172.893 174.700 -0.213 0.000 1.157 10 T CA -0.699 61.295 62.100 -0.177 0.000 1.025 10 T CB 1.191 69.953 68.868 -0.177 0.000 1.441 10 T HN 0.665 nan 8.240 nan 0.000 0.504 11 I N 1.366 121.803 120.570 -0.222 0.000 2.802 11 I HA 0.510 4.665 4.170 -0.025 0.000 0.298 11 I C -1.262 174.775 176.117 -0.134 0.000 1.176 11 I CA -1.259 59.906 61.300 -0.226 0.000 1.025 11 I CB 1.857 39.608 38.000 -0.415 0.000 1.243 11 I HN 0.599 nan 8.210 nan 0.000 0.424 12 L N 5.796 126.969 121.223 -0.085 0.000 2.361 12 L HA 0.369 4.694 4.340 -0.025 0.000 0.278 12 L C -0.640 176.239 176.870 0.016 0.000 1.113 12 L CA 0.424 55.249 54.840 -0.026 0.000 0.849 12 L CB 0.449 42.504 42.059 -0.006 0.000 1.155 12 L HN 0.500 nan 8.230 nan 0.000 0.452 13 E N 2.170 122.397 120.200 0.044 0.000 2.647 13 E HA 0.225 4.560 4.350 -0.025 0.000 0.320 13 E C -1.422 175.210 176.600 0.053 0.000 0.951 13 E CA -0.356 56.107 56.400 0.105 0.000 0.809 13 E CB 1.303 31.123 29.700 0.199 0.000 1.295 13 E HN 0.415 nan 8.360 nan 0.000 0.407 14 S N 5.469 121.123 115.700 -0.077 0.000 2.565 14 S HA 0.353 4.808 4.470 -0.025 0.000 0.276 14 S C -1.914 172.119 174.600 -0.945 0.000 1.326 14 S CA -0.848 57.128 58.200 -0.373 0.000 1.045 14 S CB 1.048 64.120 63.200 -0.214 0.000 0.918 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.213 nan 4.420 nan 0.000 0.266 15 P C -0.084 176.746 177.300 -0.783 0.000 1.561 15 P CA -0.086 62.421 63.100 -0.987 0.000 1.089 15 P CB -0.067 31.004 31.700 -1.050 0.000 1.534 16 Y N 0.127 120.209 120.300 -0.363 0.000 2.133 16 Y HA -0.013 4.520 4.550 -0.029 0.000 0.287 16 Y C 1.400 177.152 175.900 -0.248 0.000 1.134 16 Y CA 1.020 59.005 58.100 -0.192 0.000 1.133 16 Y CB -0.432 37.977 38.460 -0.085 0.000 0.987 16 Y HN -0.241 nan 8.280 nan 0.000 0.502 17 V N 0.712 120.587 119.914 -0.065 0.000 2.711 17 V HA 0.393 4.497 4.120 -0.025 0.000 0.304 17 V C -0.736 175.321 176.094 -0.063 0.000 1.097 17 V CA -1.009 61.231 62.300 -0.100 0.000 0.906 17 V CB 1.851 33.622 31.823 -0.087 0.000 1.015 17 V HN 0.081 nan 8.190 nan 0.000 0.427 18 M N 4.428 124.004 119.600 -0.040 0.000 2.531 18 M HA 0.639 5.104 4.480 -0.025 0.000 0.286 18 M C -0.898 175.432 176.300 0.049 0.000 1.232 18 M CA -0.649 54.654 55.300 0.004 0.000 0.877 18 M CB 2.497 35.096 32.600 -0.002 0.000 1.726 18 M HN 0.350 nan 8.290 nan 0.000 0.463 19 M N 2.115 121.711 119.600 -0.007 0.000 2.188 19 M HA 0.299 4.764 4.480 -0.025 0.000 0.354 19 M C -0.154 176.133 176.300 -0.023 0.000 1.342 19 M CA 0.119 55.351 55.300 -0.113 0.000 1.117 19 M CB 0.100 32.441 32.600 -0.432 0.000 1.670 19 M HN 0.579 nan 8.290 nan 0.000 0.466 20 K N 2.036 122.451 120.400 0.025 0.000 2.336 20 K HA 0.064 4.369 4.320 -0.025 0.000 0.262 20 K C 1.451 178.134 176.600 0.139 0.000 0.992 20 K CA 0.320 56.659 56.287 0.087 0.000 0.927 20 K CB 0.321 32.868 32.500 0.078 0.000 0.956 20 K HN 0.707 nan 8.250 nan 0.000 0.495 21 K N 1.038 121.507 120.400 0.116 0.000 2.026 21 K HA -0.185 4.120 4.320 -0.025 0.000 0.208 21 K C 1.812 178.470 176.600 0.096 0.000 1.048 21 K CA 2.326 58.683 56.287 0.116 0.000 0.929 21 K CB -1.769 nan 32.500 nan 0.000 0.713 21 K HN 0.800 nan 8.250 nan 0.000 0.439 22 N N 1.667 120.399 118.700 0.054 0.000 2.375 22 N HA 0.127 4.852 4.740 -0.025 0.000 0.220 22 N C 1.345 176.838 175.510 -0.030 0.000 1.170 22 N CA 0.795 53.841 53.050 -0.007 0.000 0.833 22 N CB -1.077 37.408 38.487 -0.003 0.000 1.069 22 N HN 0.946 nan 8.380 nan 0.000 0.479 23 H N -2.942 116.101 119.070 -0.045 0.000 2.426 23 H HA -0.072 4.470 4.556 -0.025 0.000 0.298 23 H C 2.059 177.338 175.328 -0.081 0.000 1.107 23 H CA 2.221 58.217 56.048 -0.088 0.000 1.298 23 H CB -0.338 29.353 29.762 -0.118 0.000 1.377 23 H HN 0.502 nan 8.280 nan 0.000 0.519 24 E N 2.704 122.553 120.200 -0.586 0.000 2.160 24 E HA -0.138 4.197 4.350 -0.025 0.000 0.195 24 E C 2.179 178.678 176.600 -0.168 0.000 0.991 24 E CA 1.826 57.997 56.400 -0.381 0.000 0.810 24 E CB -0.735 nan 29.700 nan 0.000 0.742 24 E HN 0.927 nan 8.360 nan 0.000 0.466 25 M N -1.343 118.182 119.600 -0.126 0.000 2.431 25 M HA 0.437 4.902 4.480 -0.025 0.000 0.237 25 M C 0.156 176.425 176.300 -0.052 0.000 1.130 25 M CA 0.093 55.349 55.300 -0.073 0.000 1.002 25 M CB 0.000 32.565 32.600 -0.059 0.000 1.524 25 M HN 0.098 nan 8.290 nan 0.000 0.482 26 L N 0.949 122.139 121.223 -0.055 0.000 2.304 26 L HA 0.882 5.207 4.340 -0.025 0.000 0.268 26 L C 0.203 177.042 176.870 -0.051 0.000 1.010 26 L CA -0.471 54.342 54.840 -0.044 0.000 0.813 26 L CB 1.736 43.772 42.059 -0.039 0.000 1.315 26 L HN 0.292 nan 8.230 nan 0.000 0.445 27 E N -0.357 119.815 120.200 -0.047 0.000 2.429 27 E HA 0.653 4.987 4.350 -0.025 0.000 0.276 27 E C 0.106 176.684 176.600 -0.037 0.000 0.953 27 E CA -0.354 56.021 56.400 -0.043 0.000 0.787 27 E CB 1.307 nan 29.700 nan 0.000 1.307 27 E HN 1.096 nan 8.360 nan 0.000 0.458 28 G N 0.803 109.594 108.800 -0.016 0.000 2.596 28 G HA2 -0.412 3.533 3.960 -0.025 0.000 0.295 28 G HA3 -0.412 3.533 3.960 -0.025 0.000 0.295 28 G C 1.034 175.977 174.900 0.071 0.000 1.240 28 G CA 0.958 46.072 45.100 0.024 0.000 0.985 28 G HN 1.094 nan 8.290 nan 0.000 0.555 29 N N 1.587 120.327 118.700 0.067 0.000 2.453 29 N HA 0.211 4.935 4.740 -0.025 0.000 0.183 29 N C 2.276 177.862 175.510 0.127 0.000 1.041 29 N CA 1.400 54.537 53.050 0.145 0.000 0.900 29 N CB -0.155 38.328 38.487 -0.006 0.000 0.961 29 N HN 0.850 nan 8.380 nan 0.000 0.443 30 E N 2.167 122.386 120.200 0.031 0.000 2.478 30 E HA -0.105 4.229 4.350 -0.025 0.000 0.198 30 E C 1.656 178.238 176.600 -0.030 0.000 1.046 30 E CA 0.604 57.013 56.400 0.015 0.000 0.870 30 E CB -0.721 nan 29.700 nan 0.000 0.818 30 E HN 0.564 nan 8.360 nan 0.000 0.527 31 R N -1.132 119.274 120.500 -0.157 0.000 2.334 31 R HA 0.186 4.511 4.340 -0.025 0.000 0.216 31 R C -0.497 175.560 176.300 -0.405 0.000 0.905 31 R CA -0.159 55.764 56.100 -0.295 0.000 1.064 31 R CB -0.212 29.867 30.300 -0.369 0.000 1.046 31 R HN 0.402 nan 8.270 nan 0.000 0.508 32 Y N 1.243 121.556 120.300 0.022 0.000 2.549 32 Y HA 0.417 4.952 4.550 -0.025 0.000 0.339 32 Y C -0.136 175.764 175.900 -0.000 0.000 1.053 32 Y CA -1.251 56.845 58.100 -0.007 0.000 1.105 32 Y CB 1.644 40.093 38.460 -0.019 0.000 1.258 32 Y HN 0.138 nan 8.280 nan 0.000 0.478 33 E N 0.090 120.363 120.200 0.123 0.000 2.392 33 E HA 0.786 5.121 4.350 -0.025 0.000 0.279 33 E C -0.862 175.566 176.600 -0.288 0.000 0.964 33 E CA -1.193 55.221 56.400 0.024 0.000 0.777 33 E CB 2.504 32.303 29.700 0.165 0.000 1.249 33 E HN 0.948 nan 8.360 nan 0.000 0.449 34 G N 0.488 108.832 108.800 -0.759 0.000 2.361 34 G HA2 -0.073 3.872 3.960 -0.025 0.000 0.305 34 G HA3 -0.073 3.872 3.960 -0.025 0.000 0.305 34 G C -0.580 173.489 174.900 -1.385 0.000 1.367 34 G CA -0.331 43.852 45.100 -1.527 0.000 0.951 34 G HN 0.605 nan 8.290 nan 0.000 0.615 35 Y N 0.041 119.429 120.300 -1.520 0.000 2.040 35 Y HA -0.237 4.299 4.550 -0.023 0.000 0.275 35 Y C 2.998 178.733 175.900 -0.275 0.000 1.171 35 Y CA 3.247 60.966 58.100 -0.635 0.000 1.123 35 Y CB -0.482 37.942 38.460 -0.059 0.000 0.963 35 Y HN 0.548 nan 8.280 nan 0.000 0.493 36 C N -0.877 118.439 119.300 0.026 0.000 2.437 36 C HA -0.066 4.379 4.460 -0.025 0.000 0.283 36 C C 2.732 177.628 174.990 -0.157 0.000 1.424 36 C CA 0.760 59.749 59.018 -0.048 0.000 1.782 36 C CB -1.253 26.517 27.740 0.050 0.000 1.833 36 C HN 0.525 nan 8.230 nan 0.000 0.532 37 V N 0.846 120.657 119.914 -0.171 0.000 2.407 37 V HA -0.128 3.977 4.120 -0.025 0.000 0.245 37 V C 2.099 178.150 176.094 -0.072 0.000 1.041 37 V CA 2.008 64.255 62.300 -0.088 0.000 1.040 37 V CB -0.580 31.206 31.823 -0.061 0.000 0.671 37 V HN 0.389 nan 8.190 nan 0.000 0.455 38 D N 0.105 120.437 120.400 -0.114 0.000 2.117 38 D HA -0.138 4.486 4.640 -0.025 0.000 0.197 38 D C 1.920 178.127 176.300 -0.155 0.000 0.987 38 D CA 1.075 55.042 54.000 -0.056 0.000 0.829 38 D CB -0.263 40.562 40.800 0.042 0.000 0.961 38 D HN 0.315 nan 8.370 nan 0.000 0.460 39 L N 0.777 121.822 121.223 -0.296 0.000 2.056 39 L HA -0.019 4.306 4.340 -0.025 0.000 0.207 39 L C 2.047 178.752 176.870 -0.275 0.000 1.078 39 L CA 1.700 56.328 54.840 -0.353 0.000 0.749 39 L CB -0.831 40.917 42.059 -0.519 0.000 0.901 39 L HN -0.027 nan 8.230 nan 0.000 0.433 40 A N -0.420 122.253 122.820 -0.245 0.000 1.902 40 A HA -0.082 4.223 4.320 -0.025 0.000 0.217 40 A C 2.454 179.820 177.584 -0.363 0.000 1.181 40 A CA 1.756 53.610 52.037 -0.305 0.000 0.623 40 A CB -1.155 17.688 19.000 -0.263 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.443 41 A N -0.560 122.173 122.820 -0.145 0.000 1.933 41 A HA -0.138 4.166 4.320 -0.025 0.000 0.218 41 A C 1.969 179.499 177.584 -0.090 0.000 1.175 41 A CA 1.688 53.712 52.037 -0.021 0.000 0.628 41 A CB -0.374 18.678 19.000 0.087 0.000 0.814 41 A HN 0.451 nan 8.150 nan 0.000 0.444 42 E N -0.060 120.075 120.200 -0.108 0.000 2.072 42 E HA -0.115 4.219 4.350 -0.025 0.000 0.191 42 E C 2.040 178.571 176.600 -0.115 0.000 0.985 42 E CA 0.783 57.140 56.400 -0.072 0.000 0.801 42 E CB -0.328 29.304 29.700 -0.113 0.000 0.750 42 E HN 0.546 nan 8.360 nan 0.000 0.452 43 I N 1.041 121.481 120.570 -0.218 0.000 2.286 43 I HA -0.199 3.956 4.170 -0.025 0.000 0.248 43 I C 2.357 178.244 176.117 -0.383 0.000 1.115 43 I CA 0.994 62.160 61.300 -0.223 0.000 1.392 43 I CB -1.328 36.570 38.000 -0.170 0.000 1.065 43 I HN -0.059 nan 8.210 nan 0.000 0.418 44 A N 0.680 123.135 122.820 -0.608 0.000 1.898 44 A HA -0.239 4.066 4.320 -0.025 0.000 0.216 44 A C 2.453 179.687 177.584 -0.583 0.000 1.181 44 A CA 1.794 53.181 52.037 -1.082 0.000 0.620 44 A CB -0.503 18.030 19.000 -0.779 0.000 0.819 44 A HN 0.363 nan 8.150 nan 0.000 0.442 45 K N -1.049 119.204 120.400 -0.245 0.000 2.026 45 K HA -0.188 4.117 4.320 -0.025 0.000 0.208 45 K C 1.972 178.503 176.600 -0.114 0.000 1.048 45 K CA 1.588 57.802 56.287 -0.121 0.000 0.929 45 K CB -0.334 32.146 32.500 -0.034 0.000 0.713 45 K HN 0.695 nan 8.250 nan 0.000 0.439 46 H N -1.116 117.852 119.070 -0.169 0.000 2.423 46 H HA -0.065 4.476 4.556 -0.024 0.000 0.297 46 H C 1.730 177.001 175.328 -0.095 0.000 1.075 46 H CA 1.366 57.349 56.048 -0.108 0.000 1.342 46 H CB 0.203 29.916 29.762 -0.081 0.000 1.395 46 H HN 0.339 nan 8.280 nan 0.000 0.530 47 C N -0.131 119.142 119.300 -0.045 0.000 2.791 47 C HA 0.258 4.702 4.460 -0.025 0.000 0.270 47 C C 1.625 176.626 174.990 0.018 0.000 1.257 47 C CA 0.486 59.516 59.018 0.020 0.000 1.699 47 C CB -0.398 27.438 27.740 0.159 0.000 1.904 47 C HN 0.790 nan 8.230 nan 0.000 0.603 48 G N 1.812 110.551 108.800 -0.102 0.000 2.246 48 G HA2 -0.238 3.707 3.960 -0.025 0.000 0.273 48 G HA3 -0.238 3.707 3.960 -0.025 0.000 0.273 48 G C -0.298 174.638 174.900 0.059 0.000 1.055 48 G CA 0.534 45.614 45.100 -0.033 0.000 0.851 48 G HN 0.749 nan 8.290 nan 0.000 0.500 49 F N -2.361 117.625 119.950 0.060 0.000 2.577 49 F HA 0.944 5.455 4.527 -0.026 0.000 0.318 49 F C -0.088 175.811 175.800 0.165 0.000 1.065 49 F CA -1.728 56.323 58.000 0.084 0.000 0.929 49 F CB 0.870 39.909 39.000 0.066 0.000 1.237 49 F HN 0.359 nan 8.300 nan 0.000 0.468 50 K N 1.626 122.274 120.400 0.413 0.000 2.174 50 K HA 0.696 5.000 4.320 -0.025 0.000 0.275 50 K C -1.603 175.277 176.600 0.467 0.000 1.015 50 K CA -0.047 56.422 56.287 0.303 0.000 0.933 50 K CB 0.495 33.077 32.500 0.136 0.000 1.025 50 K HN 1.030 nan 8.250 nan 0.000 0.463 51 Y N -2.793 117.628 120.300 0.202 0.000 2.655 51 Y HA 0.787 5.322 4.550 -0.025 0.000 0.336 51 Y C -0.319 175.640 175.900 0.097 0.000 1.154 51 Y CA -1.268 56.939 58.100 0.178 0.000 1.055 51 Y CB 0.914 39.551 38.460 0.296 0.000 1.295 51 Y HN 0.667 nan 8.280 nan 0.000 0.465 52 K N 2.093 122.559 120.400 0.110 0.000 2.535 52 K HA 0.680 4.985 4.320 -0.025 0.000 0.253 52 K C -1.597 175.074 176.600 0.119 0.000 0.953 52 K CA -0.664 55.641 56.287 0.030 0.000 0.863 52 K CB 0.866 33.382 32.500 0.026 0.000 1.111 52 K HN 0.858 nan 8.250 nan 0.000 0.431 53 L N 2.980 124.270 121.223 0.112 0.000 2.360 53 L HA 0.474 4.798 4.340 -0.025 0.000 0.276 53 L C 0.940 177.775 176.870 -0.058 0.000 1.121 53 L CA -0.342 54.521 54.840 0.038 0.000 0.845 53 L CB 1.430 43.469 42.059 -0.033 0.000 1.143 53 L HN 0.944 nan 8.230 nan 0.000 0.452 54 T N 1.177 115.671 114.554 -0.100 0.000 2.893 54 T HA 0.578 4.913 4.350 -0.025 0.000 0.291 54 T C -0.421 174.188 174.700 -0.152 0.000 1.028 54 T CA -0.896 61.154 62.100 -0.083 0.000 0.995 54 T CB 1.851 70.704 68.868 -0.025 0.000 1.051 54 T HN 0.147 nan 8.240 nan 0.000 0.470 55 I N 3.163 123.663 120.570 -0.116 0.000 2.325 55 I HA 0.243 4.398 4.170 -0.025 0.000 0.291 55 I C 1.075 177.146 176.117 -0.077 0.000 1.019 55 I CA -1.065 60.163 61.300 -0.121 0.000 1.302 55 I CB 1.082 39.041 38.000 -0.068 0.000 1.401 55 I HN 0.714 nan 8.210 nan 0.000 0.485 56 V N 7.983 127.837 119.914 -0.101 0.000 2.678 56 V HA -0.072 4.033 4.120 -0.025 0.000 0.304 56 V C 1.711 177.778 176.094 -0.045 0.000 1.086 56 V CA 1.189 63.441 62.300 -0.079 0.000 1.246 56 V CB 0.774 32.526 31.823 -0.118 0.000 0.861 56 V HN 1.053 nan 8.190 nan 0.000 0.491 57 G N 5.307 114.095 108.800 -0.020 0.000 2.599 57 G HA2 -0.312 3.633 3.960 -0.025 0.000 0.219 57 G HA3 -0.312 3.633 3.960 -0.025 0.000 0.219 57 G C 0.808 175.708 174.900 0.000 0.000 1.193 57 G CA 1.097 46.196 45.100 -0.003 0.000 0.778 57 G HN 1.082 nan 8.290 nan 0.000 0.589 58 D N -0.624 119.779 120.400 0.005 0.000 2.325 58 D HA 0.288 4.913 4.640 -0.025 0.000 0.225 58 D C 1.633 177.937 176.300 0.007 0.000 1.096 58 D CA 0.481 54.489 54.000 0.013 0.000 0.844 58 D CB -0.621 40.197 40.800 0.030 0.000 0.925 58 D HN 0.611 nan 8.370 nan 0.000 0.513 59 G N 0.128 108.915 108.800 -0.022 0.000 2.203 59 G HA2 -0.355 3.590 3.960 -0.025 0.000 0.263 59 G HA3 -0.355 3.590 3.960 -0.025 0.000 0.263 59 G C 0.147 175.028 174.900 -0.031 0.000 1.012 59 G CA 0.631 45.709 45.100 -0.037 0.000 0.749 59 G HN 0.498 nan 8.290 nan 0.000 0.512 60 K N -2.039 118.343 120.400 -0.029 0.000 2.258 60 K HA 0.672 4.977 4.320 -0.025 0.000 0.236 60 K C 0.613 177.182 176.600 -0.052 0.000 1.008 60 K CA -1.038 55.274 56.287 0.042 0.000 0.869 60 K CB 1.066 33.625 32.500 0.098 0.000 1.171 60 K HN 0.008 nan 8.250 nan 0.000 0.447 61 Y N -0.216 120.117 120.300 0.054 0.000 2.259 61 Y HA 0.249 4.785 4.550 -0.024 0.000 0.285 61 Y C 0.942 176.899 175.900 0.095 0.000 1.130 61 Y CA 0.507 58.639 58.100 0.053 0.000 1.144 61 Y CB 0.769 39.257 38.460 0.046 0.000 1.093 61 Y HN 0.704 nan 8.280 nan 0.000 0.507 62 G N -0.455 108.540 108.800 0.325 0.000 1.788 62 G HA2 0.541 4.486 3.960 -0.025 0.000 0.267 62 G HA3 0.541 4.486 3.960 -0.025 0.000 0.267 62 G C -1.820 173.362 174.900 0.470 0.000 1.786 62 G CA -0.046 45.271 45.100 0.362 0.000 0.915 62 G HN 0.410 nan 8.290 nan 0.000 0.625 63 A N 2.445 125.504 122.820 0.397 0.000 2.572 63 A HA 0.916 5.220 4.320 -0.025 0.000 0.295 63 A C -0.490 176.842 177.584 -0.419 0.000 1.072 63 A CA -0.894 51.177 52.037 0.056 0.000 0.691 63 A CB 1.848 20.862 19.000 0.023 0.000 1.291 63 A HN 0.875 nan 8.150 nan 0.000 0.404 64 R N 1.063 120.964 120.500 -0.999 0.000 2.229 64 R HA 0.494 4.819 4.340 -0.025 0.000 0.332 64 R C -0.212 175.794 176.300 -0.489 0.000 0.989 64 R CA 0.479 55.907 56.100 -1.121 0.000 0.842 64 R CB 0.402 29.721 30.300 -1.634 0.000 1.119 64 R HN 0.956 nan 8.270 nan 0.000 0.456 65 D N 3.091 123.311 120.400 -0.301 0.000 2.450 65 D HA 0.205 4.830 4.640 -0.025 0.000 0.247 65 D C 1.266 177.471 176.300 -0.157 0.000 1.162 65 D CA 0.384 54.285 54.000 -0.164 0.000 0.879 65 D CB 1.077 41.820 40.800 -0.094 0.000 1.163 65 D HN 0.716 nan 8.370 nan 0.000 0.472 66 A N 1.503 124.249 122.820 -0.122 0.000 1.863 66 A HA -0.016 4.288 4.320 -0.025 0.000 0.218 66 A C 2.220 179.760 177.584 -0.074 0.000 1.233 66 A CA 3.190 55.169 52.037 -0.097 0.000 0.655 66 A CB -1.023 17.936 19.000 -0.068 0.000 0.839 66 A HN 1.042 nan 8.150 nan 0.000 0.454 67 D N -3.163 117.205 120.400 -0.055 0.000 2.327 67 D HA 0.155 4.779 4.640 -0.025 0.000 0.205 67 D C 1.902 178.181 176.300 -0.035 0.000 0.989 67 D CA 1.303 55.280 54.000 -0.038 0.000 0.873 67 D CB -0.662 nan 40.800 nan 0.000 0.955 67 D HN 0.420 nan 8.370 nan 0.000 0.515 68 T N -0.637 113.892 114.554 -0.043 0.000 2.904 68 T HA 0.010 4.345 4.350 -0.025 0.000 0.267 68 T C 1.193 175.875 174.700 -0.030 0.000 1.059 68 T CA 1.208 63.287 62.100 -0.035 0.000 1.137 68 T CB -0.240 68.605 68.868 -0.038 0.000 0.879 68 T HN 0.459 nan 8.240 nan 0.000 0.467 69 K N -0.104 120.260 120.400 -0.061 0.000 3.193 69 K HA -0.156 4.149 4.320 -0.025 0.000 0.294 69 K C -0.342 176.245 176.600 -0.023 0.000 1.185 69 K CA 0.280 56.526 56.287 -0.069 0.000 0.866 69 K CB -1.610 30.882 32.500 -0.013 0.000 1.227 69 K HN 0.437 nan 8.250 nan 0.000 0.467 70 I N 0.562 121.127 120.570 -0.009 0.000 2.396 70 I HA 0.134 4.289 4.170 -0.025 0.000 0.292 70 I C 0.441 176.624 176.117 0.110 0.000 0.999 70 I CA -0.493 60.887 61.300 0.134 0.000 1.310 70 I CB 0.537 38.572 38.000 0.059 0.000 1.404 70 I HN 0.024 nan 8.210 nan 0.000 0.496 71 W N 6.289 127.753 121.300 0.273 0.000 2.365 71 W HA 0.211 4.855 4.660 -0.027 0.000 0.316 71 W C 0.359 176.992 176.519 0.190 0.000 1.164 71 W CA -0.165 57.271 57.345 0.151 0.000 1.204 71 W CB 0.824 30.284 29.460 -0.001 0.000 1.213 71 W HN 0.501 nan 8.180 nan 0.000 0.539 72 N N 1.816 120.729 118.700 0.355 0.000 2.563 72 N HA 0.786 5.511 4.740 -0.025 0.000 0.288 72 N C 0.550 176.197 175.510 0.227 0.000 1.246 72 N CA 0.137 53.334 53.050 0.244 0.000 0.946 72 N CB 0.319 38.891 38.487 0.142 0.000 1.213 72 N HN 0.707 nan 8.380 nan 0.000 0.578 73 G N -0.617 108.268 108.800 0.142 0.000 2.601 73 G HA2 -0.315 3.630 3.960 -0.025 0.000 0.252 73 G HA3 -0.315 3.630 3.960 -0.025 0.000 0.252 73 G C 0.660 175.584 174.900 0.040 0.000 1.294 73 G CA 0.484 45.633 45.100 0.081 0.000 0.912 73 G HN 0.670 nan 8.290 nan 0.000 0.574 74 M N -0.533 119.056 119.600 -0.019 0.000 2.159 74 M HA -0.098 4.367 4.480 -0.025 0.000 0.263 74 M C 2.771 179.028 176.300 -0.071 0.000 1.063 74 M CA 2.086 57.350 55.300 -0.060 0.000 1.110 74 M CB -0.509 32.031 32.600 -0.100 0.000 1.374 74 M HN 0.383 nan 8.290 nan 0.000 0.411 75 V N 0.053 119.933 119.914 -0.056 0.000 2.343 75 V HA -0.185 3.919 4.120 -0.025 0.000 0.247 75 V C 2.555 178.523 176.094 -0.210 0.000 1.051 75 V CA 2.148 64.335 62.300 -0.188 0.000 1.036 75 V CB -1.655 30.033 31.823 -0.225 0.000 0.654 75 V HN 0.628 nan 8.190 nan 0.000 0.451 76 G N -0.585 108.202 108.800 -0.021 0.000 2.422 76 G HA2 -0.201 3.744 3.960 -0.025 0.000 0.218 76 G HA3 -0.201 3.744 3.960 -0.025 0.000 0.218 76 G C 1.451 176.350 174.900 -0.001 0.000 1.146 76 G CA 0.664 45.778 45.100 0.023 0.000 0.769 76 G HN 0.573 nan 8.290 nan 0.000 0.547 77 E N -0.422 119.784 120.200 0.010 0.000 2.204 77 E HA -0.046 4.289 4.350 -0.025 0.000 0.194 77 E C 2.335 178.895 176.600 -0.067 0.000 0.989 77 E CA 0.273 56.679 56.400 0.009 0.000 0.824 77 E CB -0.029 29.666 29.700 -0.010 0.000 0.756 77 E HN 0.263 nan 8.360 nan 0.000 0.477 78 L N 0.098 121.231 121.223 -0.149 0.000 2.049 78 L HA -0.105 4.219 4.340 -0.025 0.000 0.203 78 L C 2.321 179.042 176.870 -0.248 0.000 1.074 78 L CA 1.074 55.798 54.840 -0.194 0.000 0.749 78 L CB -0.756 41.156 42.059 -0.244 0.000 0.907 78 L HN -0.027 nan 8.230 nan 0.000 0.439 79 V N -1.317 118.365 119.914 -0.387 0.000 2.343 79 V HA -0.297 3.808 4.120 -0.025 0.000 0.247 79 V C 2.020 177.818 176.094 -0.493 0.000 1.051 79 V CA 1.544 63.525 62.300 -0.532 0.000 1.036 79 V CB -0.678 30.663 31.823 -0.805 0.000 0.654 79 V HN 0.382 nan 8.190 nan 0.000 0.451 80 Y N 0.210 120.485 120.300 -0.042 0.000 2.466 80 Y HA 0.431 4.966 4.550 -0.025 0.000 0.272 80 Y C 1.918 177.800 175.900 -0.029 0.000 1.169 80 Y CA 0.049 58.138 58.100 -0.018 0.000 1.285 80 Y CB -0.398 38.065 38.460 0.005 0.000 1.078 80 Y HN 0.318 nan 8.280 nan 0.000 0.523 81 G N -0.410 108.402 108.800 0.020 0.000 2.137 81 G HA2 -0.370 3.574 3.960 -0.025 0.000 0.237 81 G HA3 -0.370 3.574 3.960 -0.025 0.000 0.237 81 G C 1.201 176.107 174.900 0.010 0.000 1.002 81 G CA 0.647 45.746 45.100 -0.001 0.000 0.702 81 G HN 0.505 nan 8.290 nan 0.000 0.515 82 K N -1.417 118.999 120.400 0.026 0.000 2.418 82 K HA 0.801 5.106 4.320 -0.025 0.000 0.195 82 K C 1.113 177.707 176.600 -0.010 0.000 1.035 82 K CA 2.030 58.329 56.287 0.019 0.000 1.003 82 K CB 0.295 32.822 32.500 0.044 0.000 0.793 82 K HN 2.231 nan 8.250 nan 0.000 0.494 83 A N -0.067 122.733 122.820 -0.034 0.000 2.572 83 A HA 0.575 4.880 4.320 -0.025 0.000 0.295 83 A C -0.676 176.859 177.584 -0.082 0.000 1.072 83 A CA -0.190 51.814 52.037 -0.054 0.000 0.691 83 A CB 1.218 20.183 19.000 -0.058 0.000 1.291 83 A HN 0.023 nan 8.150 nan 0.000 0.404 84 D N -0.143 120.200 120.400 -0.095 0.000 2.277 84 D HA 0.195 4.820 4.640 -0.025 0.000 0.209 84 D C 0.021 176.234 176.300 -0.145 0.000 0.970 84 D CA 1.335 55.258 54.000 -0.129 0.000 0.874 84 D CB 0.687 41.390 40.800 -0.161 0.000 0.982 84 D HN 0.467 nan 8.370 nan 0.000 0.504 85 I N -0.255 120.238 120.570 -0.129 0.000 2.775 85 I HA 0.444 4.598 4.170 -0.025 0.000 0.295 85 I C -1.961 174.103 176.117 -0.087 0.000 1.287 85 I CA -0.832 60.399 61.300 -0.115 0.000 1.029 85 I CB 2.158 40.084 38.000 -0.122 0.000 1.282 85 I HN -0.179 nan 8.210 nan 0.000 0.426 86 A N 8.140 130.916 122.820 -0.074 0.000 2.273 86 A HA 0.747 5.052 4.320 -0.025 0.000 0.315 86 A C -0.859 176.723 177.584 -0.003 0.000 1.256 86 A CA -0.382 51.622 52.037 -0.055 0.000 0.851 86 A CB 0.352 19.313 19.000 -0.066 0.000 1.172 86 A HN 0.593 nan 8.150 nan 0.000 0.508 87 I N 2.885 123.438 120.570 -0.028 0.000 2.460 87 I HA 0.559 4.714 4.170 -0.025 0.000 0.277 87 I C 0.313 176.418 176.117 -0.020 0.000 1.057 87 I CA 0.120 61.406 61.300 -0.024 0.000 1.179 87 I CB 0.898 38.837 38.000 -0.101 0.000 1.329 87 I HN 0.748 nan 8.210 nan 0.000 0.478 88 A N 7.556 130.417 122.820 0.068 0.000 2.581 88 A HA 0.753 5.058 4.320 -0.025 0.000 0.290 88 A C -2.751 174.819 177.584 -0.023 0.000 1.119 88 A CA -1.022 51.012 52.037 -0.005 0.000 0.670 88 A CB 1.408 20.351 19.000 -0.095 0.000 1.280 88 A HN 0.307 nan 8.150 nan 0.000 0.425 89 P HA 0.257 nan 4.420 nan 0.000 0.230 89 P C -0.864 175.957 177.300 -0.798 0.000 1.791 89 P CA 0.191 62.562 63.100 -1.216 0.000 1.020 89 P CB -0.372 30.253 31.700 -1.791 0.000 1.977 90 L N 2.288 123.354 121.223 -0.262 0.000 2.259 90 L HA 0.307 4.632 4.340 -0.025 0.000 0.288 90 L C 0.101 177.025 176.870 0.091 0.000 1.051 90 L CA 0.014 54.906 54.840 0.086 0.000 0.824 90 L CB 0.604 42.830 42.059 0.279 0.000 1.206 90 L HN -0.035 nan 8.230 nan 0.000 0.429 91 T N 6.178 120.790 114.554 0.097 0.000 2.902 91 T HA 0.227 4.562 4.350 -0.025 0.000 0.301 91 T C 0.593 175.144 174.700 -0.250 0.000 1.012 91 T CA 0.196 62.310 62.100 0.023 0.000 1.151 91 T CB -0.064 68.804 68.868 -0.001 0.000 0.946 91 T HN 0.400 nan 8.240 nan 0.000 0.542 92 I N 4.560 124.795 120.570 -0.558 0.000 2.421 92 I HA 0.201 4.356 4.170 -0.025 0.000 0.291 92 I C 1.134 177.010 176.117 -0.402 0.000 1.089 92 I CA -0.127 60.574 61.300 -0.997 0.000 1.354 92 I CB -0.085 37.411 38.000 -0.840 0.000 1.413 92 I HN 0.710 nan 8.210 nan 0.000 0.513 93 T N 2.609 117.059 114.554 -0.174 0.000 2.901 93 T HA 0.341 4.675 4.350 -0.025 0.000 0.293 93 T C 0.481 175.230 174.700 0.081 0.000 1.084 93 T CA -0.890 61.205 62.100 -0.008 0.000 1.008 93 T CB 1.966 70.868 68.868 0.056 0.000 1.170 93 T HN 0.338 nan 8.240 nan 0.000 0.509 94 L N 2.500 123.759 121.223 0.061 0.000 2.017 94 L HA -0.007 4.317 4.340 -0.025 0.000 0.208 94 L C 2.722 179.663 176.870 0.118 0.000 1.073 94 L CA 2.545 57.429 54.840 0.074 0.000 0.745 94 L CB -1.022 41.061 42.059 0.041 0.000 0.894 94 L HN 0.792 nan 8.230 nan 0.000 0.432 95 V N -2.327 117.677 119.914 0.150 0.000 2.469 95 V HA -0.248 3.856 4.120 -0.025 0.000 0.251 95 V C 2.551 178.823 176.094 0.298 0.000 1.064 95 V CA 1.984 64.429 62.300 0.242 0.000 1.066 95 V CB -1.057 30.925 31.823 0.265 0.000 0.667 95 V HN 0.482 nan 8.190 nan 0.000 0.461 96 R N 0.367 121.008 120.500 0.234 0.000 2.075 96 R HA -0.012 4.313 4.340 -0.025 0.000 0.226 96 R C 2.420 178.701 176.300 -0.031 0.000 1.114 96 R CA 1.361 57.487 56.100 0.043 0.000 0.972 96 R CB -0.325 30.122 30.300 0.245 0.000 0.869 96 R HN 0.614 nan 8.270 nan 0.000 0.437 97 E N 1.214 121.523 120.200 0.182 0.000 2.333 97 E HA -0.175 4.160 4.350 -0.025 0.000 0.198 97 E C 1.266 177.868 176.600 0.004 0.000 1.007 97 E CA 1.014 57.494 56.400 0.133 0.000 0.845 97 E CB 0.163 30.000 29.700 0.228 0.000 0.766 97 E HN 0.296 nan 8.360 nan 0.000 0.507 98 E N -0.869 119.336 120.200 0.008 0.000 2.208 98 E HA -0.119 4.216 4.350 -0.025 0.000 0.193 98 E C 1.764 178.319 176.600 -0.075 0.000 0.988 98 E CA 1.259 57.659 56.400 -0.001 0.000 0.828 98 E CB 0.349 30.089 29.700 0.067 0.000 0.763 98 E HN 0.372 nan 8.360 nan 0.000 0.478 99 V N -1.649 118.142 119.914 -0.205 0.000 3.635 99 V HA 0.260 4.365 4.120 -0.025 0.000 0.266 99 V C 0.561 176.419 176.094 -0.393 0.000 1.316 99 V CA -0.285 61.813 62.300 -0.337 0.000 1.060 99 V CB -0.245 31.215 31.823 -0.605 0.000 0.820 99 V HN 0.111 nan 8.190 nan 0.000 0.447 100 I N -3.138 117.191 120.570 -0.402 0.000 3.264 100 I HA 0.781 4.936 4.170 -0.025 0.000 0.315 100 I C -1.470 174.433 176.117 -0.356 0.000 1.154 100 I CA -0.853 60.199 61.300 -0.413 0.000 0.962 100 I CB 1.650 39.324 38.000 -0.544 0.000 1.265 100 I HN -0.238 nan 8.210 nan 0.000 0.463 101 D N 1.565 121.769 120.400 -0.326 0.000 2.168 101 D HA 0.509 5.134 4.640 -0.025 0.000 0.246 101 D C -1.351 174.798 176.300 -0.253 0.000 1.050 101 D CA 0.309 54.185 54.000 -0.205 0.000 0.857 101 D CB 1.528 42.257 40.800 -0.118 0.000 1.169 101 D HN 0.285 nan 8.370 nan 0.000 0.453 102 F N 0.699 120.625 119.950 -0.040 0.000 2.495 102 F HA 0.247 4.761 4.527 -0.021 0.000 0.327 102 F C 1.119 176.918 175.800 -0.002 0.000 1.103 102 F CA -0.829 57.159 58.000 -0.019 0.000 0.949 102 F CB 1.502 40.486 39.000 -0.026 0.000 1.142 102 F HN 0.137 nan 8.300 nan 0.000 0.457 103 S N 2.649 118.505 115.700 0.260 0.000 2.661 103 S HA 0.424 4.879 4.470 -0.025 0.000 0.265 103 S C -0.008 174.667 174.600 0.126 0.000 1.225 103 S CA -0.968 57.330 58.200 0.162 0.000 0.986 103 S CB 0.631 63.935 63.200 0.172 0.000 1.008 103 S HN 0.385 nan 8.310 nan 0.000 0.565 104 K N 1.516 121.966 120.400 0.084 0.000 2.380 104 K HA 0.300 4.605 4.320 -0.025 0.000 0.267 104 K C -2.518 174.098 176.600 0.027 0.000 0.990 104 K CA -1.753 54.556 56.287 0.037 0.000 0.946 104 K CB -0.522 31.998 32.500 0.034 0.000 0.937 104 K HN 0.477 nan 8.250 nan 0.000 0.491 105 P HA -0.038 nan 4.420 nan 0.000 0.266 105 P C 0.150 177.443 177.300 -0.011 0.000 1.195 105 P CA 0.173 63.193 63.100 -0.133 0.000 0.768 105 P CB 0.078 31.666 31.700 -0.187 0.000 0.838 106 F N 0.629 120.621 119.950 0.069 0.000 2.721 106 F HA 0.525 5.037 4.527 -0.025 0.000 0.301 106 F C 0.422 176.292 175.800 0.117 0.000 1.096 106 F CA -0.251 57.813 58.000 0.107 0.000 1.308 106 F CB 0.067 39.164 39.000 0.161 0.000 1.086 106 F HN 0.108 nan 8.300 nan 0.000 0.587 107 M N 0.399 119.936 119.600 -0.105 0.000 2.413 107 M HA 0.513 4.978 4.480 -0.025 0.000 0.287 107 M C -1.583 174.537 176.300 -0.301 0.000 1.186 107 M CA -0.313 54.920 55.300 -0.112 0.000 0.927 107 M CB 2.208 34.799 32.600 -0.014 0.000 1.715 107 M HN -0.123 nan 8.290 nan 0.000 0.478 108 S N 4.998 120.543 115.700 -0.258 0.000 2.454 108 S HA 0.854 5.309 4.470 -0.025 0.000 0.306 108 S C -0.941 173.466 174.600 -0.322 0.000 1.100 108 S CA -0.815 57.214 58.200 -0.284 0.000 1.087 108 S CB 1.348 64.437 63.200 -0.184 0.000 1.019 108 S HN 0.561 nan 8.310 nan 0.000 0.480 109 L N 0.137 121.132 121.223 -0.380 0.000 2.441 109 L HA 1.088 5.412 4.340 -0.025 0.000 0.240 109 L C -0.135 176.552 176.870 -0.305 0.000 1.145 109 L CA -0.924 53.707 54.840 -0.348 0.000 1.025 109 L CB 0.541 42.320 42.059 -0.466 0.000 1.585 109 L HN 0.789 nan 8.230 nan 0.000 0.410 110 G N -0.417 108.210 108.800 -0.287 0.000 2.519 110 G HA2 0.506 4.451 3.960 -0.025 0.000 0.292 110 G HA3 0.506 4.451 3.960 -0.025 0.000 0.292 110 G C -1.440 173.279 174.900 -0.302 0.000 1.507 110 G CA -0.778 44.139 45.100 -0.305 0.000 0.806 110 G HN 0.597 nan 8.290 nan 0.000 0.523 111 I N 1.377 121.700 120.570 -0.411 0.000 2.754 111 I HA 0.379 4.533 4.170 -0.025 0.000 0.285 111 I C 1.007 176.979 176.117 -0.242 0.000 1.166 111 I CA 0.495 61.577 61.300 -0.364 0.000 1.417 111 I CB 1.194 38.852 38.000 -0.571 0.000 1.382 111 I HN 0.673 nan 8.210 nan 0.000 0.588 112 S N 5.649 121.253 115.700 -0.161 0.000 2.671 112 S HA 0.714 5.169 4.470 -0.025 0.000 0.277 112 S C -0.842 173.710 174.600 -0.080 0.000 1.165 112 S CA -0.991 57.149 58.200 -0.100 0.000 0.822 112 S CB 1.577 64.732 63.200 -0.074 0.000 1.150 112 S HN 0.388 nan 8.310 nan 0.000 0.479 113 I N 1.610 122.150 120.570 -0.050 0.000 2.354 113 I HA 0.438 4.592 4.170 -0.025 0.000 0.292 113 I C -0.283 175.814 176.117 -0.033 0.000 0.989 113 I CA -0.536 60.735 61.300 -0.048 0.000 1.188 113 I CB 1.720 39.695 38.000 -0.041 0.000 1.342 113 I HN 0.670 nan 8.210 nan 0.000 0.457 114 M N 8.440 128.024 119.600 -0.028 0.000 2.167 114 M HA 0.614 5.079 4.480 -0.025 0.000 0.333 114 M C -1.317 174.998 176.300 0.025 0.000 1.030 114 M CA -0.575 54.739 55.300 0.024 0.000 0.963 114 M CB 1.257 33.907 32.600 0.083 0.000 1.589 114 M HN 0.622 nan 8.290 nan 0.000 0.431 115 I N 1.336 121.920 120.570 0.024 0.000 2.957 115 I HA 0.600 4.755 4.170 -0.025 0.000 0.310 115 I C -0.723 175.416 176.117 0.037 0.000 1.063 115 I CA -0.884 60.427 61.300 0.018 0.000 1.033 115 I CB 1.384 39.385 38.000 0.000 0.000 1.230 115 I HN 0.517 nan 8.210 nan 0.000 0.447 116 K N 2.338 122.762 120.400 0.039 0.000 2.270 116 K HA 0.249 4.554 4.320 -0.025 0.000 0.276 116 K C -0.472 176.146 176.600 0.031 0.000 1.023 116 K CA -0.446 55.867 56.287 0.043 0.000 0.955 116 K CB 0.802 33.331 32.500 0.049 0.000 0.975 116 K HN 0.600 nan 8.250 nan 0.000 0.471 117 K N 0.552 120.970 120.400 0.030 0.000 2.437 117 K HA -0.051 4.254 4.320 -0.025 0.000 0.277 117 K C 0.705 177.317 176.600 0.019 0.000 1.073 117 K CA 0.988 57.289 56.287 0.023 0.000 1.105 117 K CB 0.092 32.605 32.500 0.022 0.000 0.881 117 K HN 0.931 nan 8.250 nan 0.000 0.475 118 G N 2.334 111.143 108.800 0.015 0.000 2.148 118 G HA2 -0.176 3.769 3.960 -0.025 0.000 0.157 118 G HA3 -0.176 3.769 3.960 -0.025 0.000 0.157 118 G C -0.089 174.818 174.900 0.011 0.000 1.012 118 G CA -0.590 44.517 45.100 0.012 0.000 0.677 118 G HN 0.530 nan 8.290 nan 0.000 0.506 119 T N 2.559 117.119 114.554 0.009 0.000 2.767 119 T HA 0.520 4.855 4.350 -0.025 0.000 0.284 119 T C -0.798 173.900 174.700 -0.004 0.000 0.973 119 T CA -0.786 61.317 62.100 0.005 0.000 0.996 119 T CB 2.112 70.983 68.868 0.005 0.000 0.927 119 T HN 0.054 nan 8.240 nan 0.000 0.456 120 P HA 0.035 nan 4.420 nan 0.000 0.240 120 P C -0.078 177.209 177.300 -0.021 0.000 1.186 120 P CA 0.357 63.450 63.100 -0.011 0.000 0.755 120 P CB 0.090 31.784 31.700 -0.009 0.000 0.870 121 I N 0.522 121.076 120.570 -0.027 0.000 2.331 121 I HA 0.221 4.376 4.170 -0.025 0.000 0.292 121 I C 1.433 177.528 176.117 -0.036 0.000 0.998 121 I CA -0.326 60.947 61.300 -0.045 0.000 1.267 121 I CB 0.993 38.953 38.000 -0.066 0.000 1.386 121 I HN -0.026 nan 8.210 nan 0.000 0.476 122 E N 3.942 124.120 120.200 -0.036 0.000 2.606 122 E HA 0.328 4.663 4.350 -0.025 0.000 0.224 122 E C 0.421 177.006 176.600 -0.025 0.000 0.930 122 E CA 0.412 56.797 56.400 -0.025 0.000 1.125 122 E CB 0.572 nan 29.700 nan 0.000 1.123 122 E HN 0.721 nan 8.360 nan 0.000 0.522 123 S N -3.083 112.595 115.700 -0.036 0.000 2.643 123 S HA 0.704 5.158 4.470 -0.025 0.000 0.270 123 S C 1.316 175.890 174.600 -0.043 0.000 1.166 123 S CA 0.013 58.199 58.200 -0.023 0.000 0.815 123 S CB 1.032 64.224 63.200 -0.012 0.000 1.139 123 S HN 0.835 nan 8.310 nan 0.000 0.472 124 A N 0.425 123.251 122.820 0.010 0.000 1.930 124 A HA 0.248 4.553 4.320 -0.025 0.000 0.217 124 A C 2.219 179.778 177.584 -0.043 0.000 1.175 124 A CA 2.016 54.069 52.037 0.028 0.000 0.627 124 A CB -1.877 17.291 19.000 0.280 0.000 0.815 124 A HN 1.303 nan 8.150 nan 0.000 0.443 125 E N 0.506 120.685 120.200 -0.035 0.000 2.031 125 E HA -0.281 4.054 4.350 -0.025 0.000 0.193 125 E C 1.612 178.165 176.600 -0.077 0.000 0.994 125 E CA 1.657 58.022 56.400 -0.059 0.000 0.800 125 E CB -1.100 nan 29.700 nan 0.000 0.752 125 E HN 0.602 nan 8.360 nan 0.000 0.447 126 D N 0.158 120.513 120.400 -0.076 0.000 2.172 126 D HA -0.125 4.500 4.640 -0.025 0.000 0.196 126 D C 1.971 178.192 176.300 -0.132 0.000 0.999 126 D CA 0.940 54.890 54.000 -0.084 0.000 0.856 126 D CB -0.214 40.543 40.800 -0.072 0.000 0.934 126 D HN 0.424 nan 8.370 nan 0.000 0.453 127 L N 0.453 121.543 121.223 -0.222 0.000 1.988 127 L HA -0.173 4.152 4.340 -0.025 0.000 0.207 127 L C 2.597 179.252 176.870 -0.359 0.000 1.071 127 L CA 1.513 56.084 54.840 -0.447 0.000 0.744 127 L CB -0.505 41.064 42.059 -0.816 0.000 0.893 127 L HN 0.123 nan 8.230 nan 0.000 0.433 128 S N -0.509 115.057 115.700 -0.224 0.000 2.368 128 S HA -0.239 4.215 4.470 -0.025 0.000 0.225 128 S C 1.883 176.481 174.600 -0.005 0.000 1.030 128 S CA 1.047 59.254 58.200 0.011 0.000 0.999 128 S CB -0.395 62.843 63.200 0.064 0.000 0.844 128 S HN 0.269 nan 8.310 nan 0.000 0.459 129 K N 1.349 121.726 120.400 -0.039 0.000 2.585 129 K HA -0.033 4.271 4.320 -0.025 0.000 0.194 129 K C 0.789 177.367 176.600 -0.036 0.000 1.037 129 K CA 0.814 57.081 56.287 -0.032 0.000 0.964 129 K CB -0.053 32.425 32.500 -0.036 0.000 0.787 129 K HN 0.796 nan 8.250 nan 0.000 0.488 130 Q N -3.257 116.516 119.800 -0.046 0.000 2.892 130 Q HA 0.533 4.858 4.340 -0.025 0.000 0.307 130 Q C 0.354 176.306 176.000 -0.080 0.000 1.039 130 Q CA -0.410 55.364 55.803 -0.049 0.000 0.792 130 Q CB 0.973 29.686 28.738 -0.041 0.000 1.504 130 Q HN -0.071 nan 8.270 nan 0.000 0.487 131 T N -2.464 112.039 114.554 -0.086 0.000 3.147 131 T HA 0.357 4.692 4.350 -0.025 0.000 0.275 131 T C 1.280 175.930 174.700 -0.083 0.000 0.879 131 T CA 0.580 62.584 62.100 -0.159 0.000 0.863 131 T CB -0.463 nan 68.868 nan 0.000 1.236 131 T HN 0.623 nan 8.240 nan 0.000 0.582 132 E N 0.604 120.784 120.200 -0.033 0.000 2.268 132 E HA 0.525 4.860 4.350 -0.025 0.000 0.195 132 E C 1.137 177.751 176.600 0.024 0.000 0.995 132 E CA 0.995 57.394 56.400 -0.002 0.000 0.836 132 E CB -0.944 nan 29.700 nan 0.000 0.763 132 E HN 1.318 nan 8.360 nan 0.000 0.491 133 I N 0.518 121.107 120.570 0.032 0.000 2.328 133 I HA 0.850 5.005 4.170 -0.025 0.000 0.287 133 I C 0.696 176.912 176.117 0.164 0.000 1.012 133 I CA -0.983 60.365 61.300 0.081 0.000 1.195 133 I CB 0.301 nan 38.000 nan 0.000 1.350 133 I HN 0.540 nan 8.210 nan 0.000 0.464 134 A N 5.197 128.135 122.820 0.198 0.000 2.445 134 A HA 0.752 5.057 4.320 -0.025 0.000 0.242 134 A C -0.378 177.412 177.584 0.344 0.000 1.075 134 A CA 0.227 52.436 52.037 0.287 0.000 0.777 134 A CB -0.096 19.120 19.000 0.359 0.000 1.013 134 A HN 2.086 nan 8.150 nan 0.000 0.493 135 Y N -0.979 119.444 120.300 0.205 0.000 2.390 135 Y HA 0.665 5.202 4.550 -0.021 0.000 0.324 135 Y C -0.091 175.826 175.900 0.028 0.000 1.151 135 Y CA -0.402 57.682 58.100 -0.025 0.000 1.053 135 Y CB 0.670 39.096 38.460 -0.057 0.000 1.277 135 Y HN 0.997 nan 8.280 nan 0.000 0.432 136 G N 0.904 109.760 108.800 0.093 0.000 2.727 136 G HA2 0.684 4.629 3.960 -0.025 0.000 0.289 136 G HA3 0.684 4.629 3.960 -0.025 0.000 0.289 136 G C -1.117 173.875 174.900 0.152 0.000 1.418 136 G CA -0.497 44.578 45.100 -0.041 0.000 0.818 136 G HN 1.020 nan 8.290 nan 0.000 0.486 137 T N -2.311 112.309 114.554 0.109 0.000 2.762 137 T HA 0.715 5.050 4.350 -0.025 0.000 0.272 137 T C 0.196 175.245 174.700 0.581 0.000 0.982 137 T CA -0.776 61.570 62.100 0.410 0.000 1.013 137 T CB 0.893 70.038 68.868 0.461 0.000 1.309 137 T HN 0.408 nan 8.240 nan 0.000 0.572 138 L N 1.244 122.787 121.223 0.534 0.000 2.467 138 L HA 0.198 4.522 4.340 -0.025 0.000 0.270 138 L C 1.460 178.587 176.870 0.428 0.000 1.205 138 L CA -0.132 54.970 54.840 0.436 0.000 0.828 138 L CB 0.407 42.654 42.059 0.314 0.000 1.101 138 L HN 0.822 nan 8.230 nan 0.000 0.479 139 D N -0.124 120.452 120.400 0.294 0.000 2.263 139 D HA -0.071 4.554 4.640 -0.025 0.000 0.208 139 D C 0.142 176.464 176.300 0.037 0.000 0.971 139 D CA 0.774 54.847 54.000 0.122 0.000 0.867 139 D CB 0.318 41.166 40.800 0.079 0.000 0.929 139 D HN 0.522 nan 8.370 nan 0.000 0.492 140 S N -2.477 113.287 115.700 0.107 0.000 2.547 140 S HA 0.729 5.184 4.470 -0.025 0.000 0.270 140 S C -0.116 174.546 174.600 0.104 0.000 1.150 140 S CA -0.188 58.061 58.200 0.083 0.000 0.850 140 S CB 2.055 65.292 63.200 0.061 0.000 1.118 140 S HN 0.333 nan 8.310 nan 0.000 0.461 141 G N 0.820 109.671 108.800 0.085 0.000 2.359 141 G HA2 0.282 4.226 3.960 -0.025 0.000 0.303 141 G HA3 0.282 4.226 3.960 -0.025 0.000 0.303 141 G C 0.220 175.154 174.900 0.057 0.000 1.293 141 G CA -0.096 45.035 45.100 0.051 0.000 0.964 141 G HN 1.086 nan 8.290 nan 0.000 0.531 142 S N -0.720 114.991 115.700 0.018 0.000 2.406 142 S HA -0.027 4.428 4.470 -0.025 0.000 0.228 142 S C 2.479 177.101 174.600 0.037 0.000 1.020 142 S CA 2.192 60.404 58.200 0.022 0.000 0.965 142 S CB -0.249 62.941 63.200 -0.017 0.000 0.798 142 S HN 0.758 nan 8.310 nan 0.000 0.488 143 T N 1.915 116.494 114.554 0.043 0.000 2.777 143 T HA -0.058 4.277 4.350 -0.025 0.000 0.266 143 T C 1.805 176.667 174.700 0.271 0.000 1.040 143 T CA 1.089 63.233 62.100 0.074 0.000 1.141 143 T CB -0.128 68.793 68.868 0.088 0.000 0.868 143 T HN 0.364 nan 8.240 nan 0.000 0.444 144 K N 0.819 121.405 120.400 0.310 0.000 2.057 144 K HA -0.126 4.179 4.320 -0.025 0.000 0.207 144 K C 2.108 178.856 176.600 0.246 0.000 1.049 144 K CA 1.148 57.689 56.287 0.423 0.000 0.931 144 K CB 0.051 32.755 32.500 0.340 0.000 0.714 144 K HN 0.158 nan 8.250 nan 0.000 0.440 145 E N -0.052 120.213 120.200 0.108 0.000 2.268 145 E HA -0.172 4.163 4.350 -0.025 0.000 0.195 145 E C 1.637 178.211 176.600 -0.043 0.000 0.995 145 E CA 0.629 57.020 56.400 -0.016 0.000 0.836 145 E CB -0.192 29.506 29.700 -0.004 0.000 0.763 145 E HN 0.359 nan 8.360 nan 0.000 0.491 146 F N 0.157 120.011 119.950 -0.161 0.000 2.206 146 F HA -0.137 4.378 4.527 -0.020 0.000 0.298 146 F C 1.749 177.346 175.800 -0.338 0.000 1.090 146 F CA 1.047 58.862 58.000 -0.308 0.000 1.323 146 F CB -0.064 38.647 39.000 -0.481 0.000 1.028 146 F HN -0.130 nan 8.300 nan 0.000 0.492 147 F N 0.095 120.111 119.950 0.111 0.000 2.367 147 F HA 0.075 4.585 4.527 -0.027 0.000 0.298 147 F C 2.552 178.131 175.800 -0.369 0.000 1.094 147 F CA 0.924 58.983 58.000 0.099 0.000 1.409 147 F CB -0.719 38.565 39.000 0.473 0.000 1.064 147 F HN -0.152 nan 8.300 nan 0.000 0.528 148 R N 0.943 121.075 120.500 -0.612 0.000 2.056 148 R HA -0.045 4.279 4.340 -0.025 0.000 0.227 148 R C 2.127 178.052 176.300 -0.626 0.000 1.149 148 R CA 1.417 56.764 56.100 -1.256 0.000 0.937 148 R CB -0.391 29.308 30.300 -1.002 0.000 0.835 148 R HN 0.090 nan 8.270 nan 0.000 0.430 149 R N 1.117 121.377 120.500 -0.400 0.000 3.441 149 R HA 0.054 4.378 4.340 -0.025 0.000 0.225 149 R C 0.147 176.268 176.300 -0.298 0.000 1.756 149 R CA 0.743 56.672 56.100 -0.285 0.000 1.504 149 R CB -1.065 29.104 30.300 -0.219 0.000 1.183 149 R HN 0.268 nan 8.270 nan 0.000 0.567 150 S N -0.953 114.578 115.700 -0.281 0.000 2.503 150 S HA 0.653 5.108 4.470 -0.025 0.000 0.301 150 S C 0.206 174.773 174.600 -0.055 0.000 1.087 150 S CA 0.271 58.344 58.200 -0.212 0.000 1.042 150 S CB 1.539 64.628 63.200 -0.184 0.000 1.043 150 S HN 0.744 nan 8.310 nan 0.000 0.489 151 K N 1.635 122.015 120.400 -0.033 0.000 2.932 151 K HA 0.636 4.940 4.320 -0.025 0.000 0.194 151 K C -0.170 176.443 176.600 0.022 0.000 1.132 151 K CA 0.325 56.619 56.287 0.011 0.000 1.071 151 K CB -0.402 32.091 32.500 -0.012 0.000 0.727 151 K HN 1.291 nan 8.250 nan 0.000 0.441 152 I N 0.610 121.213 120.570 0.054 0.000 2.336 152 I HA 0.810 4.965 4.170 -0.025 0.000 0.292 152 I C 1.713 177.813 176.117 -0.027 0.000 0.991 152 I CA -0.365 60.953 61.300 0.030 0.000 1.227 152 I CB 0.051 nan 38.000 nan 0.000 1.366 152 I HN 0.779 nan 8.210 nan 0.000 0.466 153 A N 4.511 127.295 122.820 -0.060 0.000 1.879 153 A HA -0.226 4.079 4.320 -0.025 0.000 0.234 153 A C 2.164 179.706 177.584 -0.070 0.000 1.742 153 A CA 3.330 55.331 52.037 -0.060 0.000 0.775 153 A CB -1.465 nan 19.000 nan 0.000 0.849 153 A HN 1.722 nan 8.150 nan 0.000 0.487 154 V N -1.484 118.291 119.914 -0.231 0.000 2.358 154 V HA -0.196 3.908 4.120 -0.025 0.000 0.246 154 V C 2.352 178.465 176.094 0.031 0.000 1.047 154 V CA 2.117 64.300 62.300 -0.194 0.000 1.035 154 V CB -1.162 30.432 31.823 -0.383 0.000 0.658 154 V HN 0.513 nan 8.190 nan 0.000 0.452 155 F N 1.775 121.894 119.950 0.281 0.000 2.163 155 F HA -0.013 4.495 4.527 -0.031 0.000 0.297 155 F C 2.630 178.696 175.800 0.444 0.000 1.094 155 F CA 0.815 59.098 58.000 0.471 0.000 1.290 155 F CB -1.683 37.513 39.000 0.327 0.000 1.017 155 F HN 0.340 nan 8.300 nan 0.000 0.483 156 D N 0.272 120.908 120.400 0.394 0.000 2.178 156 D HA -0.167 4.458 4.640 -0.025 0.000 0.202 156 D C 2.133 178.637 176.300 0.341 0.000 0.974 156 D CA 1.491 55.685 54.000 0.323 0.000 0.841 156 D CB -0.653 nan 40.800 nan 0.000 0.953 156 D HN 0.356 nan 8.370 nan 0.000 0.478 157 K N -1.068 119.493 120.400 0.268 0.000 2.167 157 K HA 0.036 4.341 4.320 -0.025 0.000 0.203 157 K C 2.320 179.095 176.600 0.291 0.000 1.052 157 K CA 0.589 57.012 56.287 0.227 0.000 0.956 157 K CB -0.153 32.434 32.500 0.146 0.000 0.735 157 K HN 0.340 nan 8.250 nan 0.000 0.451 158 M N -0.040 119.786 119.600 0.377 0.000 2.117 158 M HA -0.184 4.280 4.480 -0.025 0.000 0.262 158 M C 2.044 178.514 176.300 0.284 0.000 1.065 158 M CA 1.509 57.062 55.300 0.421 0.000 1.114 158 M CB -0.404 32.455 32.600 0.432 0.000 1.361 158 M HN 0.414 nan 8.290 nan 0.000 0.408 159 W N 1.306 122.718 121.300 0.186 0.000 2.355 159 W HA -0.186 4.458 4.660 -0.027 0.000 0.309 159 W C 1.710 178.287 176.519 0.098 0.000 1.206 159 W CA 1.925 59.359 57.345 0.149 0.000 1.284 159 W CB -0.644 28.976 29.460 0.266 0.000 1.145 159 W HN 0.156 nan 8.180 nan 0.000 0.502 160 T N 0.964 115.567 114.554 0.082 0.000 2.653 160 T HA -0.367 3.968 4.350 -0.025 0.000 0.268 160 T C 1.392 175.998 174.700 -0.156 0.000 1.035 160 T CA 2.508 64.583 62.100 -0.040 0.000 1.154 160 T CB -1.162 67.780 68.868 0.122 0.000 0.862 160 T HN 0.419 nan 8.240 nan 0.000 0.441 161 Y N 1.649 121.860 120.300 -0.148 0.000 2.145 161 Y HA -0.086 4.448 4.550 -0.026 0.000 0.286 161 Y C 2.266 177.968 175.900 -0.331 0.000 1.145 161 Y CA 1.177 59.153 58.100 -0.207 0.000 1.148 161 Y CB -0.607 37.743 38.460 -0.184 0.000 0.981 161 Y HN 0.157 nan 8.280 nan 0.000 0.507 162 M N 0.471 119.459 119.600 -1.021 0.000 2.065 162 M HA -0.213 4.252 4.480 -0.025 0.000 0.259 162 M C 2.644 178.534 176.300 -0.683 0.000 1.071 162 M CA 2.495 57.139 55.300 -1.092 0.000 1.109 162 M CB -0.842 31.281 32.600 -0.795 0.000 1.313 162 M HN 0.306 nan 8.290 nan 0.000 0.408 163 R N 0.603 120.731 120.500 -0.621 0.000 2.119 163 R HA -0.152 4.173 4.340 -0.025 0.000 0.246 163 R C 2.178 178.317 176.300 -0.269 0.000 1.146 163 R CA 2.568 58.426 56.100 -0.405 0.000 0.962 163 R CB -2.292 27.589 30.300 -0.699 0.000 0.863 163 R HN 0.715 nan 8.270 nan 0.000 0.442 164 S N 0.271 115.770 115.700 -0.335 0.000 2.496 164 S HA 0.617 5.072 4.470 -0.025 0.000 0.224 164 S C 1.532 175.995 174.600 -0.227 0.000 0.996 164 S CA 0.460 58.526 58.200 -0.222 0.000 0.927 164 S CB -0.267 nan 63.200 nan 0.000 0.774 164 S HN 1.222 nan 8.310 nan 0.000 0.524 165 A N 1.090 123.676 122.820 -0.390 0.000 2.632 165 A HA 0.405 4.710 4.320 -0.025 0.000 0.229 165 A C 1.345 178.837 177.584 -0.155 0.000 1.047 165 A CA 0.859 52.701 52.037 -0.325 0.000 0.754 165 A CB -0.608 18.091 19.000 -0.503 0.000 0.969 165 A HN 0.861 nan 8.150 nan 0.000 0.509 166 E N 3.350 123.498 120.200 -0.086 0.000 1.977 166 E HA 0.040 4.375 4.350 -0.025 0.000 0.201 166 E C -0.974 175.592 176.600 -0.058 0.000 0.976 166 E CA 1.198 57.566 56.400 -0.054 0.000 0.868 166 E CB -2.272 nan 29.700 nan 0.000 0.816 166 E HN 0.781 nan 8.360 nan 0.000 0.522 167 P HA 0.317 nan 4.420 nan 0.000 0.262 167 P C -0.317 176.935 177.300 -0.079 0.000 1.182 167 P CA 0.919 63.980 63.100 -0.065 0.000 0.761 167 P CB 0.567 32.222 31.700 -0.075 0.000 0.795 168 S N 2.035 117.705 115.700 -0.050 0.000 2.558 168 S HA -0.006 4.449 4.470 -0.025 0.000 0.293 168 S C 1.266 175.813 174.600 -0.089 0.000 1.292 168 S CA -0.165 58.025 58.200 -0.017 0.000 1.063 168 S CB 0.089 nan 63.200 nan 0.000 0.831 168 S HN 0.346 nan 8.310 nan 0.000 0.499 169 V N 3.798 123.614 119.914 -0.163 0.000 3.506 169 V HA 0.248 4.353 4.120 -0.025 0.000 0.263 169 V C -0.190 175.784 176.094 -0.200 0.000 1.203 169 V CA 0.051 62.205 62.300 -0.243 0.000 1.133 169 V CB -0.667 30.974 31.823 -0.303 0.000 0.802 169 V HN 0.697 nan 8.190 nan 0.000 0.459 170 F N 0.523 120.466 119.950 -0.011 0.000 2.429 170 F HA 0.432 4.944 4.527 -0.025 0.000 0.348 170 F C 0.461 176.275 175.800 0.024 0.000 1.109 170 F CA 0.033 58.066 58.000 0.056 0.000 1.232 170 F CB 0.880 39.904 39.000 0.041 0.000 1.157 170 F HN -0.023 nan 8.300 nan 0.000 0.564 171 V N 0.236 120.303 119.914 0.256 0.000 3.166 171 V HA 0.878 4.982 4.120 -0.025 0.000 0.317 171 V C 0.382 176.562 176.094 0.142 0.000 1.136 171 V CA -0.544 61.824 62.300 0.114 0.000 1.035 171 V CB 1.276 33.095 31.823 -0.008 0.000 1.110 171 V HN 0.751 nan 8.190 nan 0.000 0.450 172 R N -0.311 120.240 120.500 0.084 0.000 2.279 172 R HA 0.532 4.857 4.340 -0.025 0.000 0.195 172 R C 1.033 177.393 176.300 0.101 0.000 0.905 172 R CA 1.044 57.199 56.100 0.091 0.000 1.044 172 R CB -0.790 29.547 30.300 0.061 0.000 1.056 172 R HN 1.269 nan 8.270 nan 0.000 0.535 173 T N -5.728 108.877 114.554 0.086 0.000 2.841 173 T HA 0.340 4.675 4.350 -0.025 0.000 0.296 173 T C 0.716 175.479 174.700 0.106 0.000 1.166 173 T CA 0.275 62.438 62.100 0.105 0.000 1.007 173 T CB 1.575 70.494 68.868 0.084 0.000 1.253 173 T HN -0.084 nan 8.240 nan 0.000 0.511 174 T N 0.984 115.636 114.554 0.164 0.000 2.777 174 T HA 0.057 4.391 4.350 -0.025 0.000 0.266 174 T C 2.351 177.125 174.700 0.124 0.000 1.040 174 T CA 1.457 63.695 62.100 0.231 0.000 1.141 174 T CB -0.803 68.220 68.868 0.258 0.000 0.868 174 T HN 0.838 nan 8.240 nan 0.000 0.444 175 A N 1.183 124.061 122.820 0.097 0.000 2.070 175 A HA -0.105 4.200 4.320 -0.025 0.000 0.220 175 A C 2.132 179.722 177.584 0.009 0.000 1.159 175 A CA 1.673 53.749 52.037 0.066 0.000 0.656 175 A CB -0.479 18.561 19.000 0.067 0.000 0.800 175 A HN 0.624 nan 8.150 nan 0.000 0.453 176 E N -0.560 119.624 120.200 -0.027 0.000 2.158 176 E HA -0.033 4.301 4.350 -0.025 0.000 0.191 176 E C 1.966 178.466 176.600 -0.167 0.000 0.982 176 E CA 0.749 57.107 56.400 -0.070 0.000 0.823 176 E CB -0.297 29.374 29.700 -0.049 0.000 0.766 176 E HN 0.499 nan 8.360 nan 0.000 0.468 177 G N 0.447 109.027 108.800 -0.367 0.000 2.403 177 G HA2 -0.156 3.789 3.960 -0.025 0.000 0.216 177 G HA3 -0.156 3.789 3.960 -0.025 0.000 0.216 177 G C 1.585 176.302 174.900 -0.306 0.000 1.154 177 G CA 0.716 45.351 45.100 -0.775 0.000 0.784 177 G HN 0.190 nan 8.290 nan 0.000 0.538 178 V N 1.546 121.396 119.914 -0.107 0.000 2.379 178 V HA -0.051 4.054 4.120 -0.025 0.000 0.245 178 V C 3.290 179.412 176.094 0.047 0.000 1.044 178 V CA 1.836 64.176 62.300 0.067 0.000 1.036 178 V CB -0.851 31.036 31.823 0.106 0.000 0.664 178 V HN 0.426 nan 8.190 nan 0.000 0.453 179 A N 0.208 123.035 122.820 0.012 0.000 1.933 179 A HA -0.248 4.056 4.320 -0.025 0.000 0.218 179 A C 2.414 180.007 177.584 0.015 0.000 1.175 179 A CA 2.079 54.124 52.037 0.013 0.000 0.628 179 A CB -0.545 18.454 19.000 -0.002 0.000 0.814 179 A HN 0.489 nan 8.150 nan 0.000 0.444 180 R N -0.634 119.867 120.500 0.002 0.000 2.193 180 R HA 0.019 4.344 4.340 -0.025 0.000 0.213 180 R C 1.537 177.931 176.300 0.156 0.000 1.055 180 R CA 1.141 57.245 56.100 0.006 0.000 0.995 180 R CB -0.138 30.079 30.300 -0.139 0.000 0.893 180 R HN 0.302 nan 8.270 nan 0.000 0.459 181 V N 0.547 120.589 119.914 0.215 0.000 2.591 181 V HA -0.083 4.022 4.120 -0.025 0.000 0.249 181 V C 2.091 178.264 176.094 0.132 0.000 1.053 181 V CA 1.525 63.963 62.300 0.230 0.000 1.068 181 V CB -0.322 31.611 31.823 0.183 0.000 0.689 181 V HN 0.323 nan 8.190 nan 0.000 0.462 182 R N 0.332 120.888 120.500 0.093 0.000 2.161 182 R HA 0.022 4.346 4.340 -0.025 0.000 0.213 182 R C 2.408 178.738 176.300 0.050 0.000 1.055 182 R CA 1.210 57.348 56.100 0.063 0.000 0.996 182 R CB -0.221 30.108 30.300 0.050 0.000 0.901 182 R HN 0.508 nan 8.270 nan 0.000 0.456 183 K N 0.311 120.738 120.400 0.044 0.000 2.361 183 K HA 0.163 4.468 4.320 -0.025 0.000 0.196 183 K C 1.817 178.436 176.600 0.032 0.000 1.039 183 K CA 1.167 57.470 56.287 0.027 0.000 1.001 183 K CB -0.539 31.966 32.500 0.010 0.000 0.795 183 K HN 0.333 nan 8.250 nan 0.000 0.495 184 S N 0.273 116.007 115.700 0.058 0.000 2.607 184 S HA 0.336 4.791 4.470 -0.025 0.000 0.224 184 S C 1.617 176.259 174.600 0.071 0.000 0.969 184 S CA 1.467 59.711 58.200 0.073 0.000 0.927 184 S CB -0.882 nan 63.200 nan 0.000 0.772 184 S HN 1.354 nan 8.310 nan 0.000 0.533 185 K N -0.361 120.074 120.400 0.058 0.000 3.003 185 K HA 0.005 4.309 4.320 -0.025 0.000 0.257 185 K C 1.985 178.614 176.600 0.050 0.000 0.958 185 K CA 1.688 58.003 56.287 0.047 0.000 0.707 185 K CB -2.848 nan 32.500 nan 0.000 1.279 185 K HN 2.304 nan 8.250 nan 0.000 0.479 186 G N -3.616 105.222 108.800 0.064 0.000 2.316 186 G HA2 0.181 4.126 3.960 -0.025 0.000 0.203 186 G HA3 0.181 4.126 3.960 -0.025 0.000 0.203 186 G C 1.339 176.281 174.900 0.069 0.000 0.999 186 G CA 1.199 46.333 45.100 0.056 0.000 0.649 186 G HN 1.834 nan 8.290 nan 0.000 0.489 187 K N -0.682 119.773 120.400 0.092 0.000 2.116 187 K HA 0.461 4.765 4.320 -0.025 0.000 0.203 187 K C 0.946 177.656 176.600 0.183 0.000 1.052 187 K CA 1.287 57.642 56.287 0.114 0.000 0.952 187 K CB -0.206 nan 32.500 nan 0.000 0.729 187 K HN 0.819 nan 8.250 nan 0.000 0.446 188 Y N 0.832 121.166 120.300 0.056 0.000 2.326 188 Y HA 0.537 5.075 4.550 -0.021 0.000 0.337 188 Y C -0.079 175.885 175.900 0.107 0.000 1.023 188 Y CA -2.146 56.001 58.100 0.077 0.000 1.143 188 Y CB 1.196 39.686 38.460 0.050 0.000 1.183 188 Y HN 0.252 nan 8.280 nan 0.000 0.485 189 A N 6.369 128.878 122.820 -0.519 0.000 2.303 189 A HA 0.456 4.761 4.320 -0.025 0.000 0.320 189 A C -2.049 175.196 177.584 -0.564 0.000 1.192 189 A CA -0.558 51.257 52.037 -0.371 0.000 0.821 189 A CB 0.234 19.151 19.000 -0.138 0.000 1.188 189 A HN 0.671 nan 8.150 nan 0.000 0.492 190 Y N 2.920 122.965 120.300 -0.425 0.000 2.326 190 Y HA 0.568 5.105 4.550 -0.021 0.000 0.337 190 Y C -0.823 175.049 175.900 -0.047 0.000 1.023 190 Y CA -1.219 56.749 58.100 -0.220 0.000 1.143 190 Y CB 0.976 39.419 38.460 -0.028 0.000 1.183 190 Y HN 0.541 nan 8.280 nan 0.000 0.485 191 L N 8.392 129.511 121.223 -0.173 0.000 2.257 191 L HA 0.527 4.852 4.340 -0.025 0.000 0.290 191 L C -0.530 176.093 176.870 -0.411 0.000 1.044 191 L CA -0.253 54.488 54.840 -0.166 0.000 0.810 191 L CB 0.541 42.665 42.059 0.108 0.000 1.193 191 L HN 0.693 nan 8.230 nan 0.000 0.425 192 L N -0.176 120.805 121.223 -0.403 0.000 2.630 192 L HA 0.640 4.964 4.340 -0.025 0.000 0.258 192 L C -0.947 175.810 176.870 -0.188 0.000 1.072 192 L CA -1.119 53.498 54.840 -0.372 0.000 0.885 192 L CB 1.800 43.492 42.059 -0.611 0.000 1.502 192 L HN 0.290 nan 8.230 nan 0.000 0.406 193 E N 0.719 120.853 120.200 -0.111 0.000 2.344 193 E HA 0.100 4.435 4.350 -0.025 0.000 0.270 193 E C 0.927 177.515 176.600 -0.020 0.000 1.021 193 E CA 0.438 56.788 56.400 -0.083 0.000 0.887 193 E CB 1.414 31.093 29.700 -0.035 0.000 0.997 193 E HN 0.753 nan 8.360 nan 0.000 0.429 194 S N 2.081 117.746 115.700 -0.060 0.000 2.400 194 S HA -0.321 4.134 4.470 -0.025 0.000 0.234 194 S C 1.955 176.615 174.600 0.100 0.000 1.049 194 S CA 2.118 60.313 58.200 -0.008 0.000 1.039 194 S CB -0.998 62.163 63.200 -0.064 0.000 0.856 194 S HN 0.740 nan 8.310 nan 0.000 0.465 195 T N 0.112 114.745 114.554 0.130 0.000 2.684 195 T HA -0.063 4.272 4.350 -0.025 0.000 0.267 195 T C 1.759 176.790 174.700 0.551 0.000 1.036 195 T CA 1.657 63.963 62.100 0.343 0.000 1.148 195 T CB -0.605 68.519 68.868 0.426 0.000 0.863 195 T HN 0.326 nan 8.240 nan 0.000 0.436 196 M N 1.809 121.649 119.600 0.400 0.000 2.254 196 M HA 0.128 4.593 4.480 -0.025 0.000 0.265 196 M C 2.276 178.755 176.300 0.298 0.000 1.066 196 M CA 0.890 56.396 55.300 0.342 0.000 1.123 196 M CB -0.787 31.978 32.600 0.275 0.000 1.388 196 M HN 0.216 nan 8.290 nan 0.000 0.425 197 N N 0.439 119.271 118.700 0.221 0.000 2.084 197 N HA -0.155 4.570 4.740 -0.025 0.000 0.190 197 N C 1.488 177.124 175.510 0.210 0.000 1.030 197 N CA 1.514 54.666 53.050 0.169 0.000 0.849 197 N CB -0.003 38.537 38.487 0.088 0.000 1.012 197 N HN 0.434 nan 8.380 nan 0.000 0.423 198 E N -1.231 119.139 120.200 0.283 0.000 2.110 198 E HA -0.199 4.136 4.350 -0.025 0.000 0.193 198 E C 1.605 178.421 176.600 0.360 0.000 0.988 198 E CA 0.915 57.526 56.400 0.351 0.000 0.804 198 E CB -0.221 29.743 29.700 0.440 0.000 0.745 198 E HN 0.451 nan 8.360 nan 0.000 0.458 199 Y N 1.082 121.496 120.300 0.190 0.000 2.163 199 Y HA -0.199 4.333 4.550 -0.029 0.000 0.288 199 Y C 1.879 177.746 175.900 -0.055 0.000 1.136 199 Y CA 1.250 59.268 58.100 -0.136 0.000 1.147 199 Y CB 0.013 38.223 38.460 -0.417 0.000 0.987 199 Y HN -0.018 nan 8.280 nan 0.000 0.509 200 I N 0.699 121.301 120.570 0.053 0.000 2.493 200 I HA -0.228 3.927 4.170 -0.025 0.000 0.254 200 I C 2.229 178.327 176.117 -0.030 0.000 1.160 200 I CA 1.416 62.700 61.300 -0.028 0.000 1.445 200 I CB -1.386 36.682 38.000 0.113 0.000 1.086 200 I HN 0.401 nan 8.210 nan 0.000 0.433 201 E N 0.714 120.937 120.200 0.039 0.000 2.472 201 E HA -0.172 4.162 4.350 -0.025 0.000 0.200 201 E C 1.217 177.835 176.600 0.029 0.000 1.046 201 E CA 0.569 57.001 56.400 0.053 0.000 0.871 201 E CB 0.289 30.052 29.700 0.104 0.000 0.806 201 E HN 0.468 nan 8.360 nan 0.000 0.533 202 Q N 0.234 120.013 119.800 -0.035 0.000 2.179 202 Q HA 0.137 4.462 4.340 -0.025 0.000 0.213 202 Q C -0.356 175.551 176.000 -0.154 0.000 0.833 202 Q CA 0.029 55.795 55.803 -0.061 0.000 0.990 202 Q CB 0.927 29.646 28.738 -0.032 0.000 1.132 202 Q HN 0.004 nan 8.270 nan 0.000 0.493 203 R N 0.795 121.193 120.500 -0.170 0.000 2.637 203 R HA 0.437 4.761 4.340 -0.025 0.000 0.291 203 R C -0.072 176.183 176.300 -0.075 0.000 0.963 203 R CA -0.696 55.305 56.100 -0.165 0.000 0.901 203 R CB 1.350 31.519 30.300 -0.217 0.000 1.160 203 R HN -0.067 nan 8.270 nan 0.000 0.457 204 K N 2.620 122.986 120.400 -0.055 0.000 2.319 204 K HA 0.084 4.389 4.320 -0.025 0.000 0.265 204 K C -1.239 175.352 176.600 -0.016 0.000 1.000 204 K CA -0.928 55.344 56.287 -0.026 0.000 0.943 204 K CB 0.493 32.982 32.500 -0.019 0.000 0.950 204 K HN 0.328 nan 8.250 nan 0.000 0.485 205 P HA 0.053 nan 4.420 nan 0.000 0.253 205 P C -0.702 176.600 177.300 0.004 0.000 1.281 205 P CA 0.095 63.196 63.100 0.002 0.000 0.792 205 P CB -0.214 31.491 31.700 0.008 0.000 1.193 206 c N 0.675 119.276 118.600 0.001 0.000 4.549 206 c HA -0.106 4.449 4.570 -0.025 0.000 0.290 206 c C 1.069 175.168 174.090 0.015 0.000 1.328 206 c CA 0.916 57.248 56.329 0.004 0.000 2.002 206 c CB -2.922 39.590 42.510 0.004 0.000 1.238 206 c HN 0.506 nan 8.230 nan 0.000 0.780 207 D N -0.063 120.349 120.400 0.019 0.000 2.363 207 D HA 0.211 4.835 4.640 -0.025 0.000 0.214 207 D C 0.642 176.962 176.300 0.034 0.000 1.093 207 D CA 0.870 54.886 54.000 0.025 0.000 0.837 207 D CB 0.019 40.834 40.800 0.025 0.000 0.948 207 D HN 0.717 nan 8.370 nan 0.000 0.507 208 T N -2.012 112.565 114.554 0.038 0.000 2.926 208 T HA 0.762 5.097 4.350 -0.025 0.000 0.289 208 T C -0.131 174.597 174.700 0.047 0.000 1.054 208 T CA -0.991 61.138 62.100 0.049 0.000 1.015 208 T CB 2.208 71.117 68.868 0.067 0.000 1.167 208 T HN 0.230 nan 8.240 nan 0.000 0.526 209 M N -0.679 118.950 119.600 0.049 0.000 2.562 209 M HA 0.553 5.018 4.480 -0.025 0.000 0.281 209 M C -1.282 175.044 176.300 0.044 0.000 1.195 209 M CA -1.082 54.246 55.300 0.047 0.000 0.888 209 M CB 2.090 34.711 32.600 0.036 0.000 1.731 209 M HN 0.682 nan 8.290 nan 0.000 0.493 210 K N 2.197 122.625 120.400 0.047 0.000 2.249 210 K HA 0.641 4.946 4.320 -0.025 0.000 0.280 210 K C -1.165 175.446 176.600 0.018 0.000 1.033 210 K CA -0.551 55.756 56.287 0.034 0.000 0.946 210 K CB 1.073 33.600 32.500 0.045 0.000 1.005 210 K HN 0.773 nan 8.250 nan 0.000 0.469 211 V N 0.577 120.494 119.914 0.004 0.000 2.588 211 V HA 0.792 4.897 4.120 -0.025 0.000 0.304 211 V C 0.172 176.262 176.094 -0.007 0.000 1.042 211 V CA -0.003 62.295 62.300 -0.002 0.000 0.877 211 V CB 0.544 32.362 31.823 -0.008 0.000 0.996 211 V HN 1.118 nan 8.190 nan 0.000 0.425 212 G N 2.867 111.664 108.800 -0.005 0.000 2.796 212 G HA2 0.291 4.235 3.960 -0.025 0.000 0.226 212 G HA3 0.291 4.235 3.960 -0.025 0.000 0.226 212 G C 0.264 175.160 174.900 -0.006 0.000 1.381 212 G CA -0.029 45.069 45.100 -0.004 0.000 0.867 212 G HN 2.045 nan 8.290 nan 0.000 0.552 213 G N -0.546 108.253 108.800 -0.002 0.000 2.580 213 G HA2 0.504 4.449 3.960 -0.025 0.000 0.278 213 G HA3 0.504 4.449 3.960 -0.025 0.000 0.278 213 G C 0.137 175.024 174.900 -0.021 0.000 1.212 213 G CA -0.075 45.019 45.100 -0.011 0.000 0.939 213 G HN 0.826 nan 8.290 nan 0.000 0.513 214 N N -0.744 117.927 118.700 -0.049 0.000 2.525 214 N HA 0.129 4.854 4.740 -0.025 0.000 0.271 214 N C 1.261 176.712 175.510 -0.098 0.000 1.194 214 N CA -0.631 52.362 53.050 -0.096 0.000 0.964 214 N CB 1.589 39.995 38.487 -0.134 0.000 1.126 214 N HN 0.152 nan 8.380 nan 0.000 0.452 215 L N 0.482 121.591 121.223 -0.189 0.000 2.156 215 L HA -0.046 4.279 4.340 -0.025 0.000 0.208 215 L C 0.658 177.372 176.870 -0.260 0.000 1.095 215 L CA 1.452 56.148 54.840 -0.240 0.000 0.770 215 L CB -0.581 41.139 42.059 -0.565 0.000 0.914 215 L HN 0.671 nan 8.230 nan 0.000 0.439 216 D N -4.147 116.045 120.400 -0.347 0.000 2.664 216 D HA 0.325 4.949 4.640 -0.025 0.000 0.292 216 D C -0.896 175.273 176.300 -0.218 0.000 1.214 216 D CA -0.711 53.142 54.000 -0.246 0.000 0.932 216 D CB 1.058 41.650 40.800 -0.346 0.000 1.420 216 D HN -0.280 nan 8.370 nan 0.000 0.471 217 S N -0.514 115.089 115.700 -0.162 0.000 2.640 217 S HA 0.554 5.009 4.470 -0.025 0.000 0.320 217 S C -0.451 174.040 174.600 -0.182 0.000 1.097 217 S CA -0.813 57.289 58.200 -0.162 0.000 1.092 217 S CB 0.920 64.053 63.200 -0.113 0.000 0.988 217 S HN 0.313 nan 8.310 nan 0.000 0.470 218 K N 0.930 121.186 120.400 -0.241 0.000 2.197 218 K HA 0.875 5.179 4.320 -0.025 0.000 0.247 218 K C -0.166 176.235 176.600 -0.332 0.000 1.077 218 K CA -1.105 55.019 56.287 -0.272 0.000 0.882 218 K CB 1.929 34.244 32.500 -0.307 0.000 1.396 218 K HN 0.643 nan 8.250 nan 0.000 0.482 219 G N -0.130 108.441 108.800 -0.381 0.000 2.677 219 G HA2 0.495 4.439 3.960 -0.025 0.000 0.291 219 G HA3 0.495 4.439 3.960 -0.025 0.000 0.291 219 G C -2.128 172.495 174.900 -0.462 0.000 1.435 219 G CA -0.403 44.430 45.100 -0.445 0.000 0.826 219 G HN 0.225 nan 8.290 nan 0.000 0.491 220 Y N -0.115 119.849 120.300 -0.559 0.000 2.341 220 Y HA 0.714 5.253 4.550 -0.018 0.000 0.337 220 Y C 0.805 176.168 175.900 -0.894 0.000 1.014 220 Y CA -1.075 56.601 58.100 -0.705 0.000 1.111 220 Y CB 2.153 40.095 38.460 -0.863 0.000 1.194 220 Y HN 0.749 nan 8.280 nan 0.000 0.462 221 G N 2.931 111.561 108.800 -0.283 0.000 2.519 221 G HA2 0.625 4.569 3.960 -0.025 0.000 0.307 221 G HA3 0.625 4.569 3.960 -0.025 0.000 0.307 221 G C -1.164 174.029 174.900 0.487 0.000 1.266 221 G CA -0.910 44.220 45.100 0.050 0.000 0.970 221 G HN 0.556 nan 8.290 nan 0.000 0.481 222 I N 1.425 122.309 120.570 0.523 0.000 2.416 222 I HA 0.392 4.547 4.170 -0.025 0.000 0.288 222 I C 0.797 177.047 176.117 0.222 0.000 1.051 222 I CA -0.194 61.324 61.300 0.363 0.000 1.375 222 I CB 1.376 39.518 38.000 0.236 0.000 1.407 222 I HN 0.494 nan 8.210 nan 0.000 0.516 223 A N 5.151 128.009 122.820 0.063 0.000 2.325 223 A HA 0.846 5.151 4.320 -0.025 0.000 0.333 223 A C -0.111 177.373 177.584 -0.167 0.000 1.155 223 A CA -0.404 51.520 52.037 -0.187 0.000 0.814 223 A CB 1.157 19.871 19.000 -0.477 0.000 1.206 223 A HN 0.727 nan 8.150 nan 0.000 0.482 224 T N -0.027 114.405 114.554 -0.203 0.000 2.896 224 T HA 0.771 5.106 4.350 -0.025 0.000 0.297 224 T C -3.181 171.394 174.700 -0.209 0.000 1.108 224 T CA -1.987 60.011 62.100 -0.170 0.000 1.004 224 T CB 1.800 70.596 68.868 -0.120 0.000 1.159 224 T HN 0.448 nan 8.240 nan 0.000 0.499 225 P HA 0.263 nan 4.420 nan 0.000 0.271 225 P C -0.006 177.193 177.300 -0.169 0.000 1.216 225 P CA -0.172 62.807 63.100 -0.201 0.000 0.776 225 P CB 0.015 31.614 31.700 -0.169 0.000 0.881 226 K N 1.608 121.900 120.400 -0.180 0.000 2.504 226 K HA 0.255 4.560 4.320 -0.025 0.000 0.278 226 K C 1.306 177.846 176.600 -0.099 0.000 1.025 226 K CA 0.433 56.638 56.287 -0.136 0.000 1.093 226 K CB -1.702 30.718 32.500 -0.132 0.000 0.873 226 K HN 0.964 nan 8.250 nan 0.000 0.483 227 G N 0.928 109.681 108.800 -0.077 0.000 2.182 227 G HA2 -0.184 3.761 3.960 -0.025 0.000 0.248 227 G HA3 -0.184 3.761 3.960 -0.025 0.000 0.248 227 G C 0.360 175.225 174.900 -0.058 0.000 1.042 227 G CA 0.603 45.668 45.100 -0.058 0.000 0.775 227 G HN 1.781 nan 8.290 nan 0.000 0.501 228 S N -0.312 115.347 115.700 -0.068 0.000 2.565 228 S HA 0.581 5.035 4.470 -0.025 0.000 0.274 228 S C 2.001 176.570 174.600 -0.052 0.000 1.309 228 S CA 0.802 58.960 58.200 -0.070 0.000 1.043 228 S CB 1.074 64.220 63.200 -0.090 0.000 0.939 228 S HN 1.533 nan 8.310 nan 0.000 0.504 229 S N 5.154 120.823 115.700 -0.051 0.000 2.419 229 S HA -0.071 4.384 4.470 -0.025 0.000 0.233 229 S C 1.672 176.255 174.600 -0.028 0.000 1.016 229 S CA 0.537 58.716 58.200 -0.035 0.000 0.974 229 S CB -0.345 62.834 63.200 -0.034 0.000 0.786 229 S HN 0.661 nan 8.310 nan 0.000 0.492 230 L N 1.911 123.104 121.223 -0.051 0.000 2.313 230 L HA 0.201 4.525 4.340 -0.025 0.000 0.214 230 L C 2.686 179.553 176.870 -0.006 0.000 1.119 230 L CA 1.285 56.102 54.840 -0.038 0.000 0.809 230 L CB -2.190 39.797 42.059 -0.120 0.000 0.933 230 L HN 0.500 nan 8.230 nan 0.000 0.449 231 G N 0.799 109.586 108.800 -0.022 0.000 2.672 231 G HA2 -0.452 3.493 3.960 -0.025 0.000 0.218 231 G HA3 -0.452 3.493 3.960 -0.025 0.000 0.218 231 G C 1.446 176.356 174.900 0.018 0.000 1.238 231 G CA 1.407 46.502 45.100 -0.008 0.000 0.791 231 G HN 0.449 nan 8.290 nan 0.000 0.606 232 N N 0.944 119.654 118.700 0.017 0.000 2.149 232 N HA -0.008 4.716 4.740 -0.025 0.000 0.188 232 N C 2.352 177.886 175.510 0.041 0.000 1.019 232 N CA 1.924 54.990 53.050 0.026 0.000 0.857 232 N CB -0.351 38.148 38.487 0.020 0.000 0.997 232 N HN 0.340 nan 8.380 nan 0.000 0.426 233 A N 0.154 123.005 122.820 0.052 0.000 1.873 233 A HA -0.090 4.215 4.320 -0.025 0.000 0.215 233 A C 2.437 180.069 177.584 0.080 0.000 1.186 233 A CA 1.910 53.991 52.037 0.074 0.000 0.616 233 A CB -1.170 17.892 19.000 0.104 0.000 0.823 233 A HN 0.350 nan 8.150 nan 0.000 0.442 234 V N -1.078 118.887 119.914 0.085 0.000 2.515 234 V HA -0.190 3.915 4.120 -0.025 0.000 0.250 234 V C 1.937 178.067 176.094 0.059 0.000 1.058 234 V CA 2.639 64.986 62.300 0.079 0.000 1.064 234 V CB -1.313 30.563 31.823 0.087 0.000 0.675 234 V HN 0.544 nan 8.190 nan 0.000 0.461 235 N N 0.535 119.270 118.700 0.058 0.000 2.188 235 N HA -0.036 4.689 4.740 -0.025 0.000 0.184 235 N C 1.659 177.195 175.510 0.044 0.000 1.018 235 N CA 1.860 54.944 53.050 0.057 0.000 0.858 235 N CB -0.373 38.144 38.487 0.050 0.000 0.989 235 N HN 0.582 nan 8.380 nan 0.000 0.426 236 L N -0.598 120.649 121.223 0.040 0.000 2.240 236 L HA 0.108 4.432 4.340 -0.025 0.000 0.211 236 L C 2.267 179.151 176.870 0.022 0.000 1.106 236 L CA 0.725 55.586 54.840 0.035 0.000 0.793 236 L CB -0.531 41.554 42.059 0.042 0.000 0.927 236 L HN 0.224 nan 8.230 nan 0.000 0.446 237 A N 0.117 122.943 122.820 0.010 0.000 1.898 237 A HA -0.116 4.189 4.320 -0.025 0.000 0.216 237 A C 2.336 179.854 177.584 -0.110 0.000 1.181 237 A CA 1.405 53.401 52.037 -0.068 0.000 0.620 237 A CB -0.666 18.296 19.000 -0.064 0.000 0.819 237 A HN 0.152 nan 8.150 nan 0.000 0.442 238 V N 0.332 120.229 119.914 -0.028 0.000 2.295 238 V HA -0.267 3.838 4.120 -0.025 0.000 0.246 238 V C 2.580 178.681 176.094 0.012 0.000 1.049 238 V CA 1.999 64.307 62.300 0.013 0.000 1.024 238 V CB -0.800 31.084 31.823 0.102 0.000 0.648 238 V HN 0.565 nan 8.190 nan 0.000 0.447 239 L N -0.307 120.926 121.223 0.017 0.000 2.046 239 L HA -0.212 4.113 4.340 -0.025 0.000 0.208 239 L C 2.577 179.450 176.870 0.004 0.000 1.077 239 L CA 1.820 56.670 54.840 0.017 0.000 0.747 239 L CB -0.592 41.480 42.059 0.021 0.000 0.896 239 L HN 0.299 nan 8.230 nan 0.000 0.432 240 K N 0.802 121.194 120.400 -0.013 0.000 2.026 240 K HA -0.138 4.167 4.320 -0.025 0.000 0.208 240 K C 2.020 178.597 176.600 -0.039 0.000 1.048 240 K CA 1.364 57.646 56.287 -0.008 0.000 0.929 240 K CB -0.259 32.250 32.500 0.015 0.000 0.713 240 K HN 0.139 nan 8.250 nan 0.000 0.439 241 L N 0.654 121.810 121.223 -0.112 0.000 2.046 241 L HA -0.199 4.125 4.340 -0.025 0.000 0.208 241 L C 2.288 179.146 176.870 -0.019 0.000 1.077 241 L CA 1.478 56.256 54.840 -0.103 0.000 0.747 241 L CB -0.669 41.295 42.059 -0.158 0.000 0.896 241 L HN 0.343 nan 8.230 nan 0.000 0.432 242 N N 0.382 119.086 118.700 0.006 0.000 2.062 242 N HA -0.199 4.526 4.740 -0.025 0.000 0.191 242 N C 1.750 177.274 175.510 0.024 0.000 1.042 242 N CA 1.510 54.580 53.050 0.033 0.000 0.845 242 N CB -0.002 38.510 38.487 0.040 0.000 1.024 242 N HN 0.253 nan 8.380 nan 0.000 0.424 243 E N -0.244 119.967 120.200 0.018 0.000 2.130 243 E HA -0.250 4.085 4.350 -0.025 0.000 0.196 243 E C 1.635 178.247 176.600 0.021 0.000 0.998 243 E CA 1.287 57.698 56.400 0.018 0.000 0.806 243 E CB -0.207 29.504 29.700 0.018 0.000 0.738 243 E HN 0.719 nan 8.360 nan 0.000 0.459 244 Q N -0.347 119.467 119.800 0.023 0.000 2.444 244 Q HA 0.068 4.393 4.340 -0.025 0.000 0.206 244 Q C 1.157 177.173 176.000 0.028 0.000 0.948 244 Q CA 0.705 56.525 55.803 0.028 0.000 0.946 244 Q CB 0.513 29.274 28.738 0.039 0.000 1.027 244 Q HN 0.233 nan 8.270 nan 0.000 0.513 245 G N 1.421 110.237 108.800 0.028 0.000 2.179 245 G HA2 -0.322 3.623 3.960 -0.025 0.000 0.260 245 G HA3 -0.322 3.623 3.960 -0.025 0.000 0.260 245 G C 0.492 175.417 174.900 0.042 0.000 0.977 245 G CA 0.370 45.490 45.100 0.034 0.000 0.641 245 G HN 0.400 nan 8.290 nan 0.000 0.533 246 L N 0.513 121.756 121.223 0.033 0.000 2.201 246 L HA 0.268 4.593 4.340 -0.025 0.000 0.212 246 L C 2.655 179.553 176.870 0.047 0.000 1.105 246 L CA 2.089 56.949 54.840 0.033 0.000 0.775 246 L CB -0.339 41.727 42.059 0.011 0.000 0.913 246 L HN 0.419 nan 8.230 nan 0.000 0.440 247 L N -0.818 120.441 121.223 0.060 0.000 2.083 247 L HA -0.200 4.125 4.340 -0.025 0.000 0.209 247 L C 2.019 179.001 176.870 0.187 0.000 1.083 247 L CA 1.336 56.251 54.840 0.125 0.000 0.752 247 L CB -0.776 41.377 42.059 0.157 0.000 0.899 247 L HN 0.305 nan 8.230 nan 0.000 0.433 248 D N -0.191 120.286 120.400 0.128 0.000 2.234 248 D HA -0.152 4.473 4.640 -0.025 0.000 0.205 248 D C 2.066 178.454 176.300 0.146 0.000 0.962 248 D CA 0.871 54.945 54.000 0.123 0.000 0.855 248 D CB 0.146 40.991 40.800 0.075 0.000 0.951 248 D HN 0.281 nan 8.370 nan 0.000 0.500 249 K N 0.454 120.930 120.400 0.126 0.000 2.103 249 K HA -0.075 4.230 4.320 -0.025 0.000 0.204 249 K C 2.051 178.755 176.600 0.173 0.000 1.052 249 K CA 0.383 56.743 56.287 0.122 0.000 0.945 249 K CB -0.027 32.522 32.500 0.080 0.000 0.722 249 K HN -0.074 nan 8.250 nan 0.000 0.443 250 L N 1.714 123.060 121.223 0.206 0.000 2.141 250 L HA -0.104 4.220 4.340 -0.025 0.000 0.209 250 L C 2.323 179.560 176.870 0.612 0.000 1.094 250 L CA 1.599 56.629 54.840 0.316 0.000 0.763 250 L CB -0.267 41.838 42.059 0.077 0.000 0.908 250 L HN 0.144 nan 8.230 nan 0.000 0.437 251 K N -0.982 119.730 120.400 0.519 0.000 2.103 251 K HA -0.122 4.182 4.320 -0.025 0.000 0.204 251 K C 1.839 178.693 176.600 0.424 0.000 1.052 251 K CA 1.046 57.581 56.287 0.413 0.000 0.945 251 K CB 0.054 32.543 32.500 -0.019 0.000 0.722 251 K HN 0.322 nan 8.250 nan 0.000 0.443 252 N N 1.540 120.452 118.700 0.354 0.000 2.120 252 N HA -0.191 4.534 4.740 -0.025 0.000 0.188 252 N C 1.588 177.254 175.510 0.260 0.000 1.024 252 N CA 1.047 54.327 53.050 0.383 0.000 0.852 252 N CB -0.153 38.495 38.487 0.267 0.000 1.003 252 N HN 0.279 nan 8.380 nan 0.000 0.424 253 K N 0.073 120.572 120.400 0.165 0.000 1.991 253 K HA -0.152 4.153 4.320 -0.025 0.000 0.212 253 K C 1.559 178.032 176.600 -0.211 0.000 1.049 253 K CA 1.470 57.703 56.287 -0.091 0.000 0.932 253 K CB -0.188 32.185 32.500 -0.211 0.000 0.717 253 K HN 0.183 nan 8.250 nan 0.000 0.441 254 W N -1.052 120.418 121.300 0.282 0.000 2.863 254 W HA 0.047 4.689 4.660 -0.029 0.000 0.258 254 W C 1.891 178.469 176.519 0.098 0.000 1.298 254 W CA -0.493 56.967 57.345 0.191 0.000 1.451 254 W CB 0.103 29.698 29.460 0.225 0.000 1.107 254 W HN 0.244 nan 8.180 nan 0.000 0.641 255 W N -2.331 118.975 121.300 0.011 0.000 3.008 255 W HA -0.004 4.645 4.660 -0.019 0.000 0.259 255 W C 1.360 177.611 176.519 -0.446 0.000 1.045 255 W CA 0.658 57.818 57.345 -0.309 0.000 1.814 255 W CB -0.728 28.249 29.460 -0.805 0.000 1.089 255 W HN -0.171 nan 8.180 nan 0.000 0.606 256 Y N 0.369 120.870 120.300 0.335 0.000 2.507 256 Y HA 0.039 4.577 4.550 -0.019 0.000 0.263 256 Y C 1.824 177.775 175.900 0.086 0.000 1.093 256 Y CA 0.142 58.346 58.100 0.172 0.000 1.285 256 Y CB -0.882 37.667 38.460 0.148 0.000 1.115 256 Y HN -0.197 nan 8.280 nan 0.000 0.533 257 D N 1.195 121.695 120.400 0.167 0.000 2.097 257 D HA -0.119 4.506 4.640 -0.025 0.000 0.195 257 D C 1.971 178.289 176.300 0.030 0.000 0.989 257 D CA 2.104 56.147 54.000 0.070 0.000 0.827 257 D CB -0.108 40.687 40.800 -0.008 0.000 0.966 257 D HN 0.353 nan 8.370 nan 0.000 0.456 258 K N 0.867 121.267 120.400 -0.001 0.000 2.596 258 K HA 0.409 4.714 4.320 -0.025 0.000 0.211 258 K C 0.871 177.467 176.600 -0.007 0.000 1.046 258 K CA 0.268 56.544 56.287 -0.018 0.000 1.202 258 K CB -0.479 nan 32.500 nan 0.000 0.925 258 K HN 0.211 nan 8.250 nan 0.000 0.486 259 G N 0.818 109.638 108.800 0.035 0.000 2.313 259 G HA2 0.208 4.153 3.960 -0.025 0.000 0.250 259 G HA3 0.208 4.153 3.960 -0.025 0.000 0.250 259 G C 0.319 175.226 174.900 0.012 0.000 1.281 259 G CA -0.235 44.887 45.100 0.037 0.000 0.917 259 G HN 0.637 nan 8.290 nan 0.000 0.501 260 E N 0.815 121.004 120.200 -0.019 0.000 2.479 260 E HA 0.087 4.422 4.350 -0.025 0.000 0.193 260 E C 0.507 177.104 176.600 -0.006 0.000 1.049 260 E CA -0.178 56.211 56.400 -0.018 0.000 0.870 260 E CB 0.311 29.986 29.700 -0.041 0.000 0.944 260 E HN 0.445 nan 8.360 nan 0.000 0.492 261 c N 0.000 118.604 118.600 0.007 0.000 2.653 261 c HA 0.000 4.555 4.570 -0.025 0.000 0.325 261 c CA 0.000 56.338 56.329 0.014 0.000 1.963 261 c CB 0.000 42.519 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568