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 3oqf_1_B DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.910 174.900 0.016 0.000 0.946 -2 G CA 0.000 45.106 45.100 0.009 0.000 0.502 -1 N N 0.485 119.195 118.700 0.016 0.000 2.145 -1 N HA 0.153 4.893 4.740 0.000 0.000 0.219 -1 N C 0.873 176.397 175.510 0.024 0.000 1.266 -1 N CA 0.819 53.881 53.050 0.019 0.000 0.902 -1 N CB 1.208 39.704 38.487 0.014 0.000 1.078 -1 N HN 0.767 nan 8.380 nan 0.000 0.513 0 T N -1.903 112.667 114.554 0.026 0.000 2.942 0 T HA 0.714 5.064 4.350 0.000 0.000 0.289 0 T C -0.045 174.681 174.700 0.043 0.000 1.044 0 T CA -0.538 61.580 62.100 0.030 0.000 1.023 0 T CB 1.885 70.767 68.868 0.023 0.000 1.123 0 T HN 0.092 nan 8.240 nan 0.000 0.512 1 T N -1.692 112.890 114.554 0.047 0.000 2.907 1 T HA 0.727 5.078 4.350 0.000 0.000 0.292 1 T C -0.643 174.085 174.700 0.047 0.000 1.043 1 T CA -0.855 61.281 62.100 0.060 0.000 1.003 1 T CB 1.719 70.629 68.868 0.071 0.000 1.084 1 T HN 0.885 nan 8.240 nan 0.000 0.483 2 S N 1.099 116.828 115.700 0.047 0.000 2.614 2 S HA 0.670 5.141 4.470 0.000 0.000 0.288 2 S C -0.563 174.037 174.600 0.001 0.000 1.137 2 S CA -0.607 57.607 58.200 0.024 0.000 0.992 2 S CB 0.898 64.111 63.200 0.021 0.000 1.026 2 S HN 1.249 nan 8.310 nan 0.000 0.486 3 S N 3.128 118.824 115.700 -0.007 0.000 2.537 3 S HA 0.832 5.302 4.470 0.000 0.000 0.301 3 S C -0.804 173.755 174.600 -0.067 0.000 1.092 3 S CA -0.660 57.519 58.200 -0.035 0.000 1.048 3 S CB 1.479 64.685 63.200 0.010 0.000 1.053 3 S HN 0.602 nan 8.310 nan 0.000 0.501 4 V N 3.658 123.487 119.914 -0.141 0.000 2.444 4 V HA 0.367 4.487 4.120 0.000 0.000 0.294 4 V C -0.407 175.626 176.094 -0.102 0.000 1.022 4 V CA -0.910 61.301 62.300 -0.148 0.000 0.850 4 V CB 1.329 32.958 31.823 -0.323 0.000 0.992 4 V HN 0.836 nan 8.190 nan 0.000 0.426 5 I N 5.854 126.410 120.570 -0.023 0.000 2.556 5 I HA 0.259 4.429 4.170 0.000 0.000 0.284 5 I C 0.109 176.233 176.117 0.011 0.000 1.114 5 I CA 0.277 61.583 61.300 0.009 0.000 1.418 5 I CB 0.710 38.728 38.000 0.030 0.000 1.394 5 I HN 0.414 nan 8.210 nan 0.000 0.552 6 L N 5.555 126.787 121.223 0.015 0.000 2.331 6 L HA 0.456 4.796 4.340 0.000 0.000 0.275 6 L C 0.396 177.216 176.870 -0.084 0.000 1.022 6 L CA -0.612 54.228 54.840 0.001 0.000 0.812 6 L CB 1.711 43.820 42.059 0.083 0.000 1.257 6 L HN 0.497 nan 8.230 nan 0.000 0.435 7 T N 1.278 115.655 114.554 -0.294 0.000 2.837 7 T HA 0.188 4.538 4.350 0.000 0.000 0.285 7 T C -0.151 174.233 174.700 -0.527 0.000 0.984 7 T CA -0.379 61.467 62.100 -0.424 0.000 1.049 7 T CB 0.809 69.304 68.868 -0.622 0.000 0.947 7 T HN 0.396 nan 8.240 nan 0.000 0.472 8 N N 2.370 120.845 118.700 -0.375 0.000 2.457 8 N HA 0.137 4.877 4.740 0.000 0.000 0.250 8 N C -1.619 173.687 175.510 -0.341 0.000 0.982 8 N CA -0.598 52.109 53.050 -0.571 0.000 0.941 8 N CB 0.324 38.561 38.487 -0.417 0.000 1.120 8 N HN 0.624 nan 8.380 nan 0.000 0.505 9 Y N 5.563 125.604 120.300 -0.432 0.000 2.434 9 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 9 Y C 0.750 176.532 175.900 -0.197 0.000 0.965 9 Y CA -0.368 57.627 58.100 -0.175 0.000 1.205 9 Y CB 0.322 38.817 38.460 0.058 0.000 1.121 9 Y HN 0.662 nan 8.280 nan 0.000 0.507 10 M N 4.693 123.946 119.600 -0.578 0.000 2.612 10 M HA -0.384 4.097 4.480 0.000 0.000 0.194 10 M C -0.081 176.066 176.300 -0.256 0.000 0.530 10 M CA 1.426 56.427 55.300 -0.498 0.000 0.548 10 M CB -1.114 31.032 32.600 -0.757 0.000 2.013 10 M HN 0.790 nan 8.290 nan 0.000 0.711 11 D N -1.946 118.327 120.400 -0.211 0.000 3.077 11 D HA -0.186 4.454 4.640 0.000 0.000 0.217 11 D C 1.126 177.472 176.300 0.076 0.000 1.162 11 D CA 1.973 55.971 54.000 -0.003 0.000 0.943 11 D CB -1.222 39.761 40.800 0.306 0.000 1.122 11 D HN 0.850 nan 8.370 nan 0.000 0.413 12 T N -4.405 110.099 114.554 -0.084 0.000 2.978 12 T HA 0.183 4.533 4.350 0.000 0.000 0.248 12 T C 0.668 175.369 174.700 0.001 0.000 1.018 12 T CA -0.061 62.018 62.100 -0.036 0.000 1.026 12 T CB 0.735 69.578 68.868 -0.040 0.000 1.032 12 T HN 0.111 nan 8.240 nan 0.000 0.485 13 Q N 0.244 120.032 119.800 -0.020 0.000 2.304 13 Q HA 0.522 4.862 4.340 0.000 0.000 0.270 13 Q C -2.033 173.889 176.000 -0.131 0.000 1.035 13 Q CA -0.718 55.160 55.803 0.125 0.000 0.781 13 Q CB 2.354 31.339 28.738 0.412 0.000 1.261 13 Q HN 0.457 nan 8.270 nan 0.000 0.444 14 Y N 2.263 122.524 120.300 -0.066 0.000 2.331 14 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 14 Y C -0.789 175.118 175.900 0.012 0.000 0.960 14 Y CA -0.892 57.067 58.100 -0.235 0.000 1.130 14 Y CB 1.171 39.195 38.460 -0.727 0.000 1.164 14 Y HN 0.534 nan 8.280 nan 0.000 0.458 15 Y N 0.185 120.563 120.300 0.131 0.000 2.571 15 Y HA 0.968 5.518 4.550 0.000 0.000 0.341 15 Y C -0.433 175.579 175.900 0.186 0.000 1.076 15 Y CA -1.650 56.533 58.100 0.139 0.000 1.029 15 Y CB 1.328 39.833 38.460 0.075 0.000 1.308 15 Y HN 0.644 nan 8.280 nan 0.000 0.461 16 G N 0.538 109.601 108.800 0.437 0.000 3.042 16 G HA2 0.621 4.581 3.960 0.000 0.000 0.278 16 G HA3 0.621 4.581 3.960 0.000 0.000 0.278 16 G C -1.689 173.413 174.900 0.337 0.000 1.371 16 G CA -1.290 44.025 45.100 0.359 0.000 1.009 16 G HN 0.679 nan 8.290 nan 0.000 0.523 17 E N -0.695 119.655 120.200 0.250 0.000 2.204 17 E HA 0.543 4.893 4.350 0.000 0.000 0.276 17 E C -0.406 176.301 176.600 0.179 0.000 0.974 17 E CA -0.430 56.079 56.400 0.182 0.000 0.815 17 E CB 2.387 32.162 29.700 0.125 0.000 1.119 17 E HN 0.556 nan 8.360 nan 0.000 0.393 18 I N -2.202 118.449 120.570 0.134 0.000 2.828 18 I HA 0.760 4.931 4.170 0.000 0.000 0.302 18 I C -0.183 176.001 176.117 0.112 0.000 1.101 18 I CA -1.135 60.227 61.300 0.103 0.000 1.031 18 I CB 2.219 40.236 38.000 0.028 0.000 1.231 18 I HN 0.486 nan 8.210 nan 0.000 0.427 19 G N 4.765 113.614 108.800 0.082 0.000 2.415 19 G HA2 0.755 4.715 3.960 0.000 0.000 0.327 19 G HA3 0.755 4.715 3.960 0.000 0.000 0.327 19 G C -0.996 173.949 174.900 0.074 0.000 1.182 19 G CA -0.733 44.424 45.100 0.095 0.000 0.924 19 G HN 0.611 nan 8.290 nan 0.000 0.470 20 I N 1.605 122.262 120.570 0.145 0.000 2.466 20 I HA 0.681 4.851 4.170 0.000 0.000 0.289 20 I C 0.616 176.894 176.117 0.269 0.000 1.026 20 I CA -0.328 61.000 61.300 0.046 0.000 1.078 20 I CB 1.824 39.641 38.000 -0.304 0.000 1.249 20 I HN 1.015 nan 8.210 nan 0.000 0.429 21 G N 4.049 112.993 108.800 0.238 0.000 2.710 21 G HA2 -0.115 3.846 3.960 0.000 0.000 0.668 21 G HA3 -0.115 3.846 3.960 0.000 0.000 0.668 21 G C -0.660 174.362 174.900 0.204 0.000 1.320 21 G CA -0.871 44.425 45.100 0.327 0.000 0.860 21 G HN 0.578 nan 8.290 nan 0.000 0.538 22 T N 3.447 118.110 114.554 0.183 0.000 2.864 22 T HA 0.651 5.002 4.350 0.000 0.000 0.299 22 T C -2.197 172.561 174.700 0.096 0.000 1.011 22 T CA -0.481 61.692 62.100 0.121 0.000 0.975 22 T CB 2.344 71.277 68.868 0.109 0.000 0.962 22 T HN 0.674 nan 8.240 nan 0.000 0.448 23 P HA 0.306 nan 4.420 nan 0.000 0.272 23 P C -2.864 174.488 177.300 0.086 0.000 1.240 23 P CA -1.756 61.383 63.100 0.065 0.000 0.791 23 P CB -0.437 31.287 31.700 0.039 0.000 0.978 24 P HA 0.130 nan 4.420 nan 0.000 0.267 24 P C -0.531 176.817 177.300 0.079 0.000 1.205 24 P CA 0.488 63.645 63.100 0.095 0.000 0.765 24 P CB 0.181 31.921 31.700 0.066 0.000 0.828 25 Q N 1.410 121.295 119.800 0.141 0.000 2.340 25 Q HA 0.314 4.654 4.340 0.000 0.000 0.259 25 Q C -0.257 175.705 176.000 -0.063 0.000 0.964 25 Q CA -0.368 55.462 55.803 0.046 0.000 0.900 25 Q CB 1.045 29.917 28.738 0.224 0.000 1.228 25 Q HN 0.346 nan 8.270 nan 0.000 0.449 26 T N 3.197 117.595 114.554 -0.260 0.000 2.856 26 T HA 0.486 4.837 4.350 0.000 0.000 0.292 26 T C -0.746 173.634 174.700 -0.533 0.000 0.980 26 T CA 0.054 62.027 62.100 -0.212 0.000 1.091 26 T CB 0.209 69.017 68.868 -0.101 0.000 0.936 26 T HN 0.248 nan 8.240 nan 0.000 0.503 27 F N 1.354 121.297 119.950 -0.011 0.000 2.576 27 F HA 0.455 4.983 4.527 0.001 0.000 0.313 27 F C 0.390 176.176 175.800 -0.025 0.000 1.078 27 F CA -1.304 56.677 58.000 -0.031 0.000 0.921 27 F CB 1.775 40.721 39.000 -0.090 0.000 1.232 27 F HN 0.207 nan 8.300 nan 0.000 0.459 28 K N 2.617 123.108 120.400 0.151 0.000 2.276 28 K HA 0.607 4.928 4.320 0.000 0.000 0.285 28 K C -0.961 175.665 176.600 0.043 0.000 1.062 28 K CA -0.574 55.782 56.287 0.116 0.000 0.918 28 K CB 1.297 33.782 32.500 -0.025 0.000 1.055 28 K HN 0.470 nan 8.250 nan 0.000 0.477 29 V N -0.254 119.650 119.914 -0.017 0.000 2.876 29 V HA 0.496 4.616 4.120 0.000 0.000 0.312 29 V C -0.320 175.545 176.094 -0.383 0.000 1.085 29 V CA -1.152 60.964 62.300 -0.307 0.000 0.945 29 V CB 1.782 33.280 31.823 -0.541 0.000 1.017 29 V HN 0.345 nan 8.190 nan 0.000 0.428 30 V N 3.671 123.220 119.914 -0.608 0.000 2.546 30 V HA 0.426 4.547 4.120 0.000 0.000 0.284 30 V C -0.370 175.438 176.094 -0.476 0.000 1.050 30 V CA 0.029 62.040 62.300 -0.481 0.000 0.981 30 V CB 1.048 32.408 31.823 -0.772 0.000 0.990 30 V HN 0.742 nan 8.190 nan 0.000 0.474 31 F N 3.093 123.022 119.950 -0.034 0.000 2.350 31 F HA 0.373 4.900 4.527 0.000 0.000 0.365 31 F C 0.269 176.095 175.800 0.043 0.000 1.122 31 F CA -0.516 57.497 58.000 0.021 0.000 1.139 31 F CB 0.846 39.902 39.000 0.094 0.000 1.220 31 F HN 0.427 nan 8.300 nan 0.000 0.499 32 D N 1.938 122.343 120.400 0.007 0.000 2.441 32 D HA 0.134 4.774 4.640 0.000 0.000 0.231 32 D C 1.040 177.290 176.300 -0.083 0.000 1.073 32 D CA -0.369 53.592 54.000 -0.066 0.000 0.850 32 D CB 1.225 41.972 40.800 -0.089 0.000 1.062 32 D HN 0.532 nan 8.370 nan 0.000 0.524 33 T N -0.029 114.397 114.554 -0.214 0.000 3.072 33 T HA 0.047 4.397 4.350 0.000 0.000 0.266 33 T C 1.746 176.515 174.700 0.115 0.000 1.127 33 T CA 0.515 62.502 62.100 -0.189 0.000 1.107 33 T CB 0.026 68.442 68.868 -0.752 0.000 0.910 33 T HN 0.324 nan 8.240 nan 0.000 0.513 34 G N 1.094 109.942 108.800 0.080 0.000 2.920 34 G HA2 0.339 4.300 3.960 0.000 0.000 0.208 34 G HA3 0.339 4.300 3.960 0.000 0.000 0.208 34 G C 0.466 175.484 174.900 0.197 0.000 1.159 34 G CA 0.258 45.450 45.100 0.154 0.000 0.784 34 G HN 0.813 nan 8.290 nan 0.000 0.535 35 S N -2.243 113.571 115.700 0.190 0.000 2.638 35 S HA 0.623 5.093 4.470 0.000 0.000 0.274 35 S C 0.029 174.733 174.600 0.173 0.000 1.157 35 S CA -0.210 58.126 58.200 0.227 0.000 0.826 35 S CB 1.877 65.312 63.200 0.391 0.000 1.139 35 S HN -0.086 nan 8.310 nan 0.000 0.474 36 S N 0.296 116.093 115.700 0.162 0.000 2.666 36 S HA 0.356 4.826 4.470 0.000 0.000 0.239 36 S C -0.293 174.371 174.600 0.106 0.000 1.031 36 S CA -0.389 57.885 58.200 0.124 0.000 1.015 36 S CB -0.313 62.961 63.200 0.124 0.000 0.981 36 S HN 0.717 nan 8.310 nan 0.000 0.547 37 N N 0.870 119.656 118.700 0.142 0.000 2.417 37 N HA 0.542 5.282 4.740 0.000 0.000 0.300 37 N C -1.061 174.519 175.510 0.117 0.000 1.102 37 N CA -0.439 52.700 53.050 0.148 0.000 0.886 37 N CB 1.514 40.123 38.487 0.203 0.000 1.203 37 N HN -0.117 nan 8.380 nan 0.000 0.496 38 V N 2.607 122.571 119.914 0.083 0.000 2.427 38 V HA 0.578 4.698 4.120 0.000 0.000 0.286 38 V C -0.586 175.580 176.094 0.120 0.000 1.034 38 V CA -0.522 61.767 62.300 -0.018 0.000 0.893 38 V CB 0.296 32.091 31.823 -0.046 0.000 0.982 38 V HN 0.673 nan 8.190 nan 0.000 0.452 39 W N 4.950 126.187 121.300 -0.104 0.000 3.213 39 W HA 0.825 5.485 4.660 0.000 0.000 0.318 39 W C -1.769 174.603 176.519 -0.244 0.000 1.248 39 W CA -1.142 56.131 57.345 -0.120 0.000 1.187 39 W CB 1.293 30.694 29.460 -0.098 0.000 1.403 39 W HN 0.561 nan 8.180 nan 0.000 0.556 40 V N -1.453 118.511 119.914 0.082 0.000 3.078 40 V HA 0.711 4.831 4.120 0.000 0.000 0.311 40 V C -2.897 173.263 176.094 0.111 0.000 1.138 40 V CA -2.985 59.217 62.300 -0.164 0.000 1.007 40 V CB 1.765 33.055 31.823 -0.888 0.000 1.045 40 V HN 0.336 nan 8.190 nan 0.000 0.432 41 P HA 0.298 nan 4.420 nan 0.000 0.271 41 P C -0.418 176.962 177.300 0.133 0.000 1.218 41 P CA 0.326 63.490 63.100 0.107 0.000 0.780 41 P CB 0.840 32.619 31.700 0.131 0.000 0.901 42 S N 0.581 116.337 115.700 0.093 0.000 2.617 42 S HA 0.249 4.719 4.470 0.000 0.000 0.283 42 S C 1.429 176.117 174.600 0.148 0.000 1.189 42 S CA -0.165 58.121 58.200 0.144 0.000 1.036 42 S CB 0.320 63.567 63.200 0.079 0.000 1.014 42 S HN 0.453 nan 8.310 nan 0.000 0.522 43 S N 3.197 118.983 115.700 0.144 0.000 2.447 43 S HA -0.014 4.456 4.470 0.000 0.000 0.233 43 S C 1.148 175.806 174.600 0.097 0.000 1.006 43 S CA 0.747 59.002 58.200 0.091 0.000 0.957 43 S CB -0.365 62.852 63.200 0.027 0.000 0.773 43 S HN 0.713 nan 8.310 nan 0.000 0.507 44 K N 0.471 120.956 120.400 0.143 0.000 2.487 44 K HA 0.268 4.589 4.320 0.000 0.000 0.192 44 K C 1.051 177.740 176.600 0.148 0.000 1.027 44 K CA -0.053 56.328 56.287 0.156 0.000 1.054 44 K CB -0.400 32.249 32.500 0.248 0.000 0.824 44 K HN 0.524 nan 8.250 nan 0.000 0.510 45 c N -0.577 118.099 118.600 0.127 0.000 2.820 45 c HA 0.113 4.684 4.570 0.000 0.000 0.287 45 c C 1.774 175.966 174.090 0.169 0.000 1.664 45 c CA -0.234 56.169 56.329 0.124 0.000 2.071 45 c CB -0.558 41.995 42.510 0.072 0.000 2.008 45 c HN 0.729 nan 8.230 nan 0.000 0.619 46 L N -1.373 119.837 121.223 -0.022 0.000 5.385 46 L HA -0.262 4.079 4.340 0.000 0.000 0.450 46 L C -0.306 176.472 176.870 -0.153 0.000 0.995 46 L CA 1.322 56.091 54.840 -0.118 0.000 1.055 46 L CB -1.473 40.460 42.059 -0.211 0.000 1.558 46 L HN 0.746 nan 8.230 nan 0.000 0.723 47 Y N 0.770 121.101 120.300 0.053 0.000 2.539 47 Y HA 0.092 4.642 4.550 0.000 0.000 0.352 47 Y C 1.863 177.821 175.900 0.097 0.000 1.004 47 Y CA 0.513 58.654 58.100 0.067 0.000 1.278 47 Y CB 0.712 39.206 38.460 0.057 0.000 1.136 47 Y HN -0.034 nan 8.280 nan 0.000 0.528 48 T N 1.269 115.961 114.554 0.231 0.000 2.803 48 T HA -0.263 4.087 4.350 0.000 0.000 0.269 48 T C 2.134 177.028 174.700 0.323 0.000 1.052 48 T CA 1.492 63.740 62.100 0.248 0.000 1.136 48 T CB -0.087 68.893 68.868 0.187 0.000 0.864 48 T HN 0.774 nan 8.240 nan 0.000 0.467 49 A N 0.434 123.432 122.820 0.297 0.000 1.972 49 A HA -0.101 4.220 4.320 0.000 0.000 0.219 49 A C 2.542 180.355 177.584 0.382 0.000 1.169 49 A CA 1.197 53.446 52.037 0.353 0.000 0.635 49 A CB -1.153 18.039 19.000 0.320 0.000 0.810 49 A HN 0.635 nan 8.150 nan 0.000 0.446 50 c N -1.388 117.374 118.600 0.271 0.000 2.481 50 c HA 0.095 4.665 4.570 0.000 0.000 0.275 50 c C 2.529 176.713 174.090 0.157 0.000 1.419 50 c CA 0.670 57.123 56.329 0.207 0.000 1.773 50 c CB -0.976 41.638 42.510 0.173 0.000 1.862 50 c HN 0.464 nan 8.230 nan 0.000 0.530 51 V N -1.333 118.665 119.914 0.141 0.000 2.649 51 V HA -0.087 4.034 4.120 0.000 0.000 0.248 51 V C 1.418 177.421 176.094 -0.151 0.000 1.054 51 V CA 1.511 63.800 62.300 -0.018 0.000 1.073 51 V CB -0.578 31.212 31.823 -0.056 0.000 0.699 51 V HN 0.536 nan 8.190 nan 0.000 0.463 52 Y N -1.075 119.199 120.300 -0.044 0.000 2.468 52 Y HA 0.314 4.865 4.550 0.000 0.000 0.268 52 Y C 0.770 176.427 175.900 -0.405 0.000 1.177 52 Y CA -0.193 57.785 58.100 -0.203 0.000 1.265 52 Y CB -0.028 38.284 38.460 -0.248 0.000 1.103 52 Y HN 0.378 nan 8.280 nan 0.000 0.522 53 H N -1.574 117.551 119.070 0.092 0.000 2.865 53 H HA 0.311 4.867 4.556 0.000 0.000 0.372 53 H C -0.443 174.924 175.328 0.065 0.000 1.173 53 H CA -1.290 54.795 56.048 0.061 0.000 1.147 53 H CB 1.137 30.941 29.762 0.069 0.000 1.805 53 H HN -0.272 nan 8.280 nan 0.000 0.553 54 K N 2.009 122.542 120.400 0.222 0.000 2.350 54 K HA 0.194 4.514 4.320 0.000 0.000 0.279 54 K C -0.914 175.892 176.600 0.343 0.000 1.027 54 K CA -0.029 56.348 56.287 0.149 0.000 0.969 54 K CB 0.344 32.819 32.500 -0.041 0.000 0.954 54 K HN 0.439 nan 8.250 nan 0.000 0.474 55 L N 4.389 125.781 121.223 0.281 0.000 2.329 55 L HA 0.379 4.719 4.340 0.000 0.000 0.279 55 L C -0.028 177.109 176.870 0.445 0.000 1.014 55 L CA -1.109 53.936 54.840 0.340 0.000 0.814 55 L CB 0.939 43.106 42.059 0.181 0.000 1.257 55 L HN 0.449 nan 8.230 nan 0.000 0.424 56 F N 2.857 123.027 119.950 0.367 0.000 2.472 56 F HA 0.173 4.700 4.527 0.000 0.000 0.364 56 F C 0.305 176.209 175.800 0.174 0.000 1.090 56 F CA -0.230 57.983 58.000 0.354 0.000 1.188 56 F CB 0.479 39.592 39.000 0.187 0.000 1.105 56 F HN 0.391 nan 8.300 nan 0.000 0.536 57 D N 5.408 125.488 120.400 -0.534 0.000 2.412 57 D HA 0.311 4.951 4.640 0.000 0.000 0.224 57 D C 0.736 176.476 176.300 -0.934 0.000 1.093 57 D CA 0.108 53.796 54.000 -0.519 0.000 0.850 57 D CB 1.660 42.301 40.800 -0.265 0.000 1.046 57 D HN 0.733 nan 8.370 nan 0.000 0.507 58 A N 2.802 125.110 122.820 -0.854 0.000 1.972 58 A HA -0.161 4.160 4.320 0.000 0.000 0.219 58 A C 2.091 179.376 177.584 -0.500 0.000 1.169 58 A CA 1.750 53.278 52.037 -0.847 0.000 0.635 58 A CB -0.330 17.990 19.000 -1.133 0.000 0.810 58 A HN 0.584 nan 8.150 nan 0.000 0.446 59 S N 0.015 115.523 115.700 -0.320 0.000 2.423 59 S HA -0.153 4.317 4.470 0.000 0.000 0.231 59 S C 1.001 175.539 174.600 -0.104 0.000 1.014 59 S CA 1.516 59.626 58.200 -0.151 0.000 0.965 59 S CB -0.529 62.607 63.200 -0.106 0.000 0.785 59 S HN 0.547 nan 8.310 nan 0.000 0.495 60 D N 1.150 121.460 120.400 -0.151 0.000 2.355 60 D HA 0.187 4.828 4.640 0.000 0.000 0.218 60 D C 0.288 176.568 176.300 -0.033 0.000 1.004 60 D CA 0.345 54.292 54.000 -0.089 0.000 0.880 60 D CB 0.236 40.970 40.800 -0.110 0.000 0.911 60 D HN 0.354 nan 8.370 nan 0.000 0.528 61 S N -0.387 115.304 115.700 -0.014 0.000 2.433 61 S HA 0.233 4.704 4.470 0.000 0.000 0.310 61 S C 1.213 175.917 174.600 0.173 0.000 1.097 61 S CA -0.678 57.596 58.200 0.123 0.000 1.103 61 S CB 0.967 64.327 63.200 0.266 0.000 0.992 61 S HN 0.122 nan 8.310 nan 0.000 0.469 62 S N 3.141 118.929 115.700 0.146 0.000 2.527 62 S HA -0.035 4.436 4.470 0.000 0.000 0.222 62 S C 1.364 176.058 174.600 0.157 0.000 0.985 62 S CA 0.693 58.974 58.200 0.134 0.000 0.921 62 S CB -0.270 62.984 63.200 0.091 0.000 0.772 62 S HN 0.778 nan 8.310 nan 0.000 0.529 63 S N -0.432 115.384 115.700 0.193 0.000 2.540 63 S HA 0.236 4.706 4.470 0.000 0.000 0.218 63 S C 0.172 174.913 174.600 0.235 0.000 0.977 63 S CA -0.806 57.502 58.200 0.179 0.000 0.918 63 S CB -0.848 62.445 63.200 0.155 0.000 0.806 63 S HN 0.609 nan 8.310 nan 0.000 0.496 64 Y N 3.485 123.902 120.300 0.194 0.000 2.526 64 Y HA 0.319 4.870 4.550 0.000 0.000 0.330 64 Y C -0.156 175.849 175.900 0.176 0.000 1.156 64 Y CA 0.052 58.298 58.100 0.242 0.000 1.419 64 Y CB 0.407 39.049 38.460 0.303 0.000 1.250 64 Y HN 0.002 nan 8.280 nan 0.000 0.540 65 K N 6.682 126.773 120.400 -0.515 0.000 2.413 65 K HA 0.113 4.433 4.320 0.000 0.000 0.257 65 K C -0.826 175.332 176.600 -0.738 0.000 0.946 65 K CA -0.861 55.126 56.287 -0.499 0.000 0.823 65 K CB 1.139 33.527 32.500 -0.187 0.000 1.109 65 K HN 0.783 nan 8.250 nan 0.000 0.427 66 H N 3.166 121.807 119.070 -0.716 0.000 2.871 66 H HA 0.017 4.573 4.556 0.000 0.000 0.355 66 H C -0.458 174.773 175.328 -0.162 0.000 1.092 66 H CA 1.224 57.059 56.048 -0.356 0.000 1.420 66 H CB 1.002 30.709 29.762 -0.092 0.000 1.400 66 H HN 0.736 nan 8.280 nan 0.000 0.604 67 N N 1.815 120.055 118.700 -0.766 0.000 2.995 67 N HA 0.003 4.743 4.740 0.000 0.000 0.254 67 N C 1.085 176.185 175.510 -0.683 0.000 0.967 67 N CA 0.873 53.590 53.050 -0.554 0.000 1.054 67 N CB 0.407 38.736 38.487 -0.263 0.000 1.615 67 N HN 0.857 nan 8.380 nan 0.000 0.766 68 G N 0.807 109.351 108.800 -0.425 0.000 2.176 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 68 G C -0.025 174.854 174.900 -0.034 0.000 0.979 68 G CA 0.827 45.805 45.100 -0.203 0.000 0.641 68 G HN 0.457 nan 8.290 nan 0.000 0.530 69 T N 1.514 116.045 114.554 -0.038 0.000 2.867 69 T HA 0.334 4.684 4.350 0.000 0.000 0.297 69 T C 0.468 175.192 174.700 0.039 0.000 0.989 69 T CA 0.425 62.519 62.100 -0.010 0.000 1.159 69 T CB 1.280 70.128 68.868 -0.033 0.000 0.928 69 T HN 0.425 nan 8.240 nan 0.000 0.538 70 E N 3.082 123.303 120.200 0.035 0.000 2.376 70 E HA 0.205 4.555 4.350 0.000 0.000 0.266 70 E C -0.711 175.892 176.600 0.004 0.000 1.009 70 E CA -0.164 56.262 56.400 0.044 0.000 0.902 70 E CB 0.455 30.171 29.700 0.027 0.000 0.972 70 E HN 0.486 nan 8.360 nan 0.000 0.439 71 L N 3.188 124.402 121.223 -0.014 0.000 2.346 71 L HA 0.410 4.750 4.340 0.000 0.000 0.274 71 L C -0.619 176.202 176.870 -0.082 0.000 1.007 71 L CA -0.520 54.286 54.840 -0.055 0.000 0.818 71 L CB 2.328 44.338 42.059 -0.082 0.000 1.284 71 L HN 0.524 nan 8.230 nan 0.000 0.424 72 T N 4.166 118.666 114.554 -0.090 0.000 2.906 72 T HA 0.468 4.818 4.350 0.000 0.000 0.302 72 T C -0.509 174.107 174.700 -0.140 0.000 1.002 72 T CA -0.355 61.679 62.100 -0.111 0.000 0.988 72 T CB 0.751 69.572 68.868 -0.078 0.000 0.972 72 T HN 0.255 nan 8.240 nan 0.000 0.447 73 L N 4.980 126.090 121.223 -0.189 0.000 2.277 73 L HA 0.539 4.879 4.340 0.000 0.000 0.284 73 L C 0.702 177.363 176.870 -0.349 0.000 1.028 73 L CA -0.882 53.795 54.840 -0.273 0.000 0.835 73 L CB 0.532 42.476 42.059 -0.192 0.000 1.215 73 L HN 0.475 nan 8.230 nan 0.000 0.425 74 R N 2.457 122.725 120.500 -0.387 0.000 2.294 74 R HA 0.595 4.935 4.340 0.000 0.000 0.319 74 R C -1.448 174.606 176.300 -0.410 0.000 0.984 74 R CA -0.608 55.339 56.100 -0.256 0.000 0.861 74 R CB 1.004 31.239 30.300 -0.108 0.000 1.104 74 R HN 0.288 nan 8.270 nan 0.000 0.451 75 Y N 0.593 120.946 120.300 0.088 0.000 2.650 75 Y HA 0.286 4.836 4.550 0.001 0.000 0.331 75 Y C 1.514 177.458 175.900 0.073 0.000 1.082 75 Y CA -1.019 57.141 58.100 0.099 0.000 1.171 75 Y CB 1.964 40.513 38.460 0.148 0.000 1.326 75 Y HN 0.606 nan 8.280 nan 0.000 0.513 76 S N -0.376 115.470 115.700 0.244 0.000 2.382 76 S HA -0.167 4.303 4.470 0.000 0.000 0.228 76 S C 1.837 176.511 174.600 0.124 0.000 1.027 76 S CA 2.028 60.316 58.200 0.147 0.000 0.991 76 S CB -0.470 62.808 63.200 0.129 0.000 0.823 76 S HN 0.902 nan 8.310 nan 0.000 0.469 77 T N -1.909 112.725 114.554 0.133 0.000 3.054 77 T HA 0.488 4.838 4.350 0.000 0.000 0.259 77 T C 0.816 175.540 174.700 0.041 0.000 1.092 77 T CA 0.630 62.764 62.100 0.057 0.000 1.121 77 T CB 0.362 69.227 68.868 -0.006 0.000 0.912 77 T HN 0.447 nan 8.240 nan 0.000 0.489 78 G N -0.469 108.411 108.800 0.134 0.000 2.320 78 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 78 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 78 G C -1.646 173.432 174.900 0.297 0.000 1.306 78 G CA -0.641 44.553 45.100 0.156 0.000 0.836 78 G HN 0.199 nan 8.290 nan 0.000 0.517 79 T N -0.046 114.661 114.554 0.256 0.000 2.876 79 T HA 0.719 5.070 4.350 0.000 0.000 0.289 79 T C -0.162 174.600 174.700 0.104 0.000 1.014 79 T CA -0.244 61.962 62.100 0.176 0.000 0.986 79 T CB 1.584 70.487 68.868 0.060 0.000 1.021 79 T HN 1.587 nan 8.240 nan 0.000 0.458 80 V N -0.127 119.741 119.914 -0.076 0.000 2.769 80 V HA 0.970 5.090 4.120 0.000 0.000 0.312 80 V C -0.493 175.401 176.094 -0.334 0.000 1.061 80 V CA -0.716 61.357 62.300 -0.379 0.000 0.931 80 V CB 2.040 33.304 31.823 -0.930 0.000 1.010 80 V HN 0.843 nan 8.190 nan 0.000 0.433 81 S N 1.246 116.746 115.700 -0.333 0.000 2.570 81 S HA 1.028 5.499 4.470 0.000 0.000 0.286 81 S C 0.192 174.653 174.600 -0.231 0.000 1.099 81 S CA 0.049 58.114 58.200 -0.226 0.000 0.913 81 S CB 1.765 64.886 63.200 -0.132 0.000 1.085 81 S HN 1.701 nan 8.310 nan 0.000 0.480 82 G N 0.820 109.531 108.800 -0.147 0.000 2.474 82 G HA2 0.603 4.563 3.960 0.000 0.000 0.234 82 G HA3 0.603 4.563 3.960 0.000 0.000 0.234 82 G C -2.035 172.884 174.900 0.030 0.000 1.204 82 G CA -0.544 44.495 45.100 -0.101 0.000 0.939 82 G HN 0.880 nan 8.290 nan 0.000 0.491 83 F N -0.922 118.982 119.950 -0.076 0.000 2.626 83 F HA 0.840 5.368 4.527 0.000 0.000 0.311 83 F C -0.850 174.877 175.800 -0.121 0.000 1.088 83 F CA -1.522 56.430 58.000 -0.080 0.000 0.949 83 F CB 1.234 40.206 39.000 -0.047 0.000 1.322 83 F HN 0.441 nan 8.300 nan 0.000 0.461 84 L N 2.423 123.658 121.223 0.019 0.000 2.397 84 L HA 0.574 4.914 4.340 0.000 0.000 0.271 84 L C -0.104 176.672 176.870 -0.157 0.000 1.148 84 L CA -0.046 54.705 54.840 -0.148 0.000 0.825 84 L CB 1.391 43.383 42.059 -0.111 0.000 1.117 84 L HN 0.821 nan 8.230 nan 0.000 0.456 85 S N 1.677 117.099 115.700 -0.464 0.000 2.588 85 S HA 0.427 4.897 4.470 0.000 0.000 0.275 85 S C -1.231 173.014 174.600 -0.592 0.000 1.130 85 S CA -0.687 57.242 58.200 -0.452 0.000 0.855 85 S CB 2.405 65.367 63.200 -0.398 0.000 1.116 85 S HN 0.562 nan 8.310 nan 0.000 0.472 86 Q N 1.201 120.835 119.800 -0.277 0.000 2.353 86 Q HA 0.610 4.950 4.340 0.000 0.000 0.268 86 Q C -1.896 174.195 176.000 0.152 0.000 1.045 86 Q CA -0.443 55.320 55.803 -0.067 0.000 0.811 86 Q CB 1.530 30.222 28.738 -0.078 0.000 1.305 86 Q HN 0.691 nan 8.270 nan 0.000 0.447 87 D N 2.049 122.630 120.400 0.302 0.000 2.738 87 D HA 0.340 4.980 4.640 0.000 0.000 0.308 87 D C -1.194 175.211 176.300 0.175 0.000 1.311 87 D CA -0.483 53.696 54.000 0.299 0.000 0.799 87 D CB 1.402 42.477 40.800 0.457 0.000 1.332 87 D HN 0.592 nan 8.370 nan 0.000 0.441 88 I N 1.770 122.420 120.570 0.134 0.000 2.416 88 I HA 0.289 4.459 4.170 0.000 0.000 0.288 88 I C 0.131 176.264 176.117 0.027 0.000 1.051 88 I CA -0.185 61.160 61.300 0.075 0.000 1.375 88 I CB 0.678 38.725 38.000 0.079 0.000 1.407 88 I HN 0.149 nan 8.210 nan 0.000 0.516 89 I N 5.582 126.147 120.570 -0.008 0.000 2.404 89 I HA 0.276 4.446 4.170 0.000 0.000 0.293 89 I C -0.203 175.912 176.117 -0.003 0.000 0.992 89 I CA -0.421 60.850 61.300 -0.049 0.000 1.149 89 I CB 1.834 39.769 38.000 -0.110 0.000 1.315 89 I HN 0.478 nan 8.210 nan 0.000 0.446 90 T N 5.816 120.377 114.554 0.012 0.000 2.749 90 T HA 0.477 4.827 4.350 0.000 0.000 0.287 90 T C -0.236 174.491 174.700 0.044 0.000 0.970 90 T CA -0.458 61.661 62.100 0.031 0.000 0.980 90 T CB 1.312 70.203 68.868 0.039 0.000 0.924 90 T HN 0.257 nan 8.240 nan 0.000 0.456 91 V N 2.216 122.159 119.914 0.049 0.000 2.419 91 V HA 0.609 4.729 4.120 0.000 0.000 0.287 91 V C 0.933 177.050 176.094 0.039 0.000 1.017 91 V CA -0.934 61.408 62.300 0.071 0.000 0.844 91 V CB 0.975 32.857 31.823 0.099 0.000 1.011 91 V HN 1.159 nan 8.190 nan 0.000 0.429 92 G N 3.253 112.073 108.800 0.032 0.000 2.395 92 G HA2 0.092 4.052 3.960 0.000 0.000 0.300 92 G HA3 0.092 4.052 3.960 0.000 0.000 0.300 92 G C 1.249 176.160 174.900 0.017 0.000 0.998 92 G CA 0.985 46.093 45.100 0.013 0.000 1.046 92 G HN 2.356 nan 8.290 nan 0.000 0.513 93 G N -1.571 107.243 108.800 0.024 0.000 2.217 93 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 93 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 93 G C 0.493 175.406 174.900 0.020 0.000 0.990 93 G CA 0.368 45.481 45.100 0.022 0.000 0.627 93 G HN 1.268 nan 8.290 nan 0.000 0.522 94 I N 1.886 122.468 120.570 0.020 0.000 2.396 94 I HA 0.432 4.603 4.170 0.000 0.000 0.292 94 I C 0.141 176.269 176.117 0.018 0.000 0.999 94 I CA -0.242 61.068 61.300 0.016 0.000 1.310 94 I CB 1.674 39.682 38.000 0.013 0.000 1.404 94 I HN -0.002 nan 8.210 nan 0.000 0.496 95 T N 5.899 120.462 114.554 0.015 0.000 2.779 95 T HA 0.490 4.840 4.350 0.000 0.000 0.280 95 T C -0.746 173.962 174.700 0.012 0.000 0.987 95 T CA -0.418 61.693 62.100 0.018 0.000 0.966 95 T CB 1.710 70.592 68.868 0.023 0.000 0.933 95 T HN 0.295 nan 8.240 nan 0.000 0.442 96 V N 3.710 123.632 119.914 0.013 0.000 2.760 96 V HA 0.556 4.676 4.120 0.000 0.000 0.309 96 V C 0.098 176.204 176.094 0.020 0.000 1.077 96 V CA -0.414 61.892 62.300 0.009 0.000 0.910 96 V CB 2.526 34.349 31.823 -0.001 0.000 1.008 96 V HN 0.977 nan 8.190 nan 0.000 0.424 100 M N 4.709 124.363 119.600 0.090 0.000 2.146 100 M HA 0.501 4.981 4.480 0.000 0.000 0.357 100 M C -0.651 175.704 176.300 0.091 0.000 1.261 100 M CA -0.142 55.172 55.300 0.023 0.000 1.106 100 M CB -0.261 32.322 32.600 -0.028 0.000 1.612 100 M HN 0.658 nan 8.290 nan 0.000 0.470 101 F N 0.175 120.073 119.950 -0.086 0.000 2.664 101 F HA 0.890 5.417 4.527 0.001 0.000 0.317 101 F C -0.076 175.653 175.800 -0.117 0.000 1.108 101 F CA -1.394 56.541 58.000 -0.107 0.000 0.957 101 F CB 0.881 39.771 39.000 -0.182 0.000 1.365 101 F HN 0.502 nan 8.300 nan 0.000 0.475 102 G N 0.484 109.317 108.800 0.055 0.000 2.338 102 G HA2 0.463 4.423 3.960 0.000 0.000 0.298 102 G HA3 0.463 4.423 3.960 0.000 0.000 0.298 102 G C -1.310 173.529 174.900 -0.101 0.000 1.140 102 G CA -0.604 44.436 45.100 -0.100 0.000 0.860 102 G HN 0.692 nan 8.290 nan 0.000 0.470 103 E N 1.751 121.670 120.200 -0.470 0.000 2.014 103 E HA 0.217 4.568 4.350 0.000 0.000 0.275 103 E C -0.399 175.927 176.600 -0.456 0.000 0.997 103 E CA -0.393 55.717 56.400 -0.482 0.000 0.804 103 E CB 1.849 30.978 29.700 -0.953 0.000 1.090 103 E HN 0.181 nan 8.360 nan 0.000 0.401 104 V N 3.596 123.369 119.914 -0.235 0.000 2.470 104 V HA -0.002 4.118 4.120 0.000 0.000 0.276 104 V C 1.367 177.333 176.094 -0.212 0.000 1.040 104 V CA 0.500 62.619 62.300 -0.302 0.000 1.008 104 V CB 0.954 32.486 31.823 -0.485 0.000 0.990 104 V HN 0.795 nan 8.190 nan 0.000 0.477 105 T N 0.727 115.170 114.554 -0.185 0.000 3.023 105 T HA 0.290 4.640 4.350 0.000 0.000 0.253 105 T C 0.326 174.870 174.700 -0.261 0.000 1.038 105 T CA -0.132 61.913 62.100 -0.091 0.000 0.962 105 T CB 0.164 69.080 68.868 0.079 0.000 1.018 105 T HN 0.642 nan 8.240 nan 0.000 0.521 106 E N 1.037 120.962 120.200 -0.458 0.000 2.279 106 E HA 0.483 4.834 4.350 0.000 0.000 0.252 106 E C -1.634 174.504 176.600 -0.770 0.000 0.894 106 E CA -0.234 55.667 56.400 -0.831 0.000 0.785 106 E CB 2.040 31.508 29.700 -0.387 0.000 1.237 106 E HN 0.252 nan 8.360 nan 0.000 0.418 107 M N 5.003 124.036 119.600 -0.946 0.000 2.007 107 M HA 0.301 4.781 4.480 0.000 0.000 0.285 107 M C -2.703 173.547 176.300 -0.083 0.000 0.893 107 M CA -2.016 52.999 55.300 -0.475 0.000 0.925 107 M CB 1.605 33.960 32.600 -0.409 0.000 1.568 107 M HN 0.149 nan 8.290 nan 0.000 0.414 108 P HA 0.127 nan 4.420 nan 0.000 0.271 108 P C 0.058 177.526 177.300 0.280 0.000 1.218 108 P CA 0.139 63.396 63.100 0.262 0.000 0.780 108 P CB 0.943 32.774 31.700 0.219 0.000 0.901 109 A N 3.942 126.888 122.820 0.210 0.000 1.908 109 A HA -0.105 4.215 4.320 0.000 0.000 0.218 109 A C 1.294 178.922 177.584 0.075 0.000 1.181 109 A CA 1.242 53.363 52.037 0.140 0.000 0.627 109 A CB -0.937 18.117 19.000 0.091 0.000 0.818 109 A HN 0.557 nan 8.150 nan 0.000 0.445 110 L N 0.480 121.734 121.223 0.050 0.000 2.265 110 L HA 0.300 4.640 4.340 0.000 0.000 0.289 110 L C -1.639 175.192 176.870 -0.065 0.000 1.033 110 L CA -1.481 53.346 54.840 -0.022 0.000 0.814 110 L CB 1.945 43.998 42.059 -0.010 0.000 1.203 110 L HN 0.170 nan 8.230 nan 0.000 0.423 111 P HA 0.095 nan 4.420 nan 0.000 0.275 111 P C 1.041 178.108 177.300 -0.389 0.000 1.310 111 P CA 0.125 63.020 63.100 -0.342 0.000 0.904 111 P CB 0.286 31.726 31.700 -0.433 0.000 1.381 112 F N -0.488 119.454 119.950 -0.013 0.000 2.365 112 F HA 0.036 4.563 4.527 0.000 0.000 0.300 112 F C 2.238 178.045 175.800 0.012 0.000 1.090 112 F CA 0.852 58.825 58.000 -0.044 0.000 1.408 112 F CB -0.779 38.200 39.000 -0.035 0.000 1.060 112 F HN -0.150 nan 8.300 nan 0.000 0.534 113 M N -0.430 119.236 119.600 0.111 0.000 2.630 113 M HA 0.005 4.486 4.480 0.000 0.000 0.254 113 M C 1.600 177.851 176.300 -0.081 0.000 1.092 113 M CA 1.060 56.368 55.300 0.014 0.000 1.087 113 M CB -0.757 31.813 32.600 -0.050 0.000 1.453 113 M HN 0.237 nan 8.290 nan 0.000 0.509 114 L N -1.034 120.134 121.223 -0.092 0.000 2.590 114 L HA 0.239 4.579 4.340 0.000 0.000 0.227 114 L C 0.945 177.707 176.870 -0.181 0.000 1.099 114 L CA -0.313 54.454 54.840 -0.122 0.000 0.872 114 L CB -0.210 41.788 42.059 -0.102 0.000 1.088 114 L HN 0.036 nan 8.230 nan 0.000 0.479 115 A N 0.411 123.066 122.820 -0.275 0.000 2.409 115 A HA 0.147 4.467 4.320 0.000 0.000 0.267 115 A C 0.968 178.276 177.584 -0.459 0.000 1.127 115 A CA -0.234 51.405 52.037 -0.663 0.000 0.795 115 A CB 0.348 18.593 19.000 -1.258 0.000 1.061 115 A HN 0.114 nan 8.150 nan 0.000 0.502 116 E N 1.616 121.508 120.200 -0.513 0.000 2.371 116 E HA 0.026 4.376 4.350 0.000 0.000 0.194 116 E C 0.114 176.380 176.600 -0.557 0.000 1.012 116 E CA 0.398 56.490 56.400 -0.514 0.000 0.860 116 E CB -0.122 29.183 29.700 -0.658 0.000 0.811 116 E HN 0.754 nan 8.360 nan 0.000 0.502 117 F N -0.300 119.355 119.950 -0.493 0.000 2.380 117 F HA 0.382 4.909 4.527 0.000 0.000 0.321 117 F C 1.015 176.683 175.800 -0.219 0.000 1.103 117 F CA -0.921 56.782 58.000 -0.496 0.000 1.067 117 F CB 0.691 39.438 39.000 -0.421 0.000 1.265 117 F HN -0.362 nan 8.300 nan 0.000 0.517 118 D N 0.447 120.854 120.400 0.012 0.000 2.269 118 D HA 0.226 4.867 4.640 0.000 0.000 0.220 118 D C 0.906 177.086 176.300 -0.200 0.000 0.962 118 D CA 1.149 55.109 54.000 -0.066 0.000 0.884 118 D CB 0.194 41.113 40.800 0.198 0.000 1.023 118 D HN 0.746 nan 8.370 nan 0.000 0.484 119 G N -0.410 108.241 108.800 -0.249 0.000 3.058 119 G HA2 0.543 4.503 3.960 0.000 0.000 0.282 119 G HA3 0.543 4.503 3.960 0.000 0.000 0.282 119 G C -1.511 172.874 174.900 -0.859 0.000 1.248 119 G CA -0.326 44.256 45.100 -0.863 0.000 0.822 119 G HN -0.024 nan 8.290 nan 0.000 0.579 120 V N -0.515 118.682 119.914 -1.194 0.000 2.841 120 V HA 0.583 4.704 4.120 0.000 0.000 0.310 120 V C -0.755 174.928 176.094 -0.685 0.000 1.090 120 V CA -0.701 61.063 62.300 -0.893 0.000 0.930 120 V CB 1.920 33.245 31.823 -0.829 0.000 1.014 120 V HN 0.540 nan 8.190 nan 0.000 0.425 121 V N 2.759 122.313 119.914 -0.599 0.000 2.313 121 V HA 0.561 4.682 4.120 0.000 0.000 0.278 121 V C 0.848 176.802 176.094 -0.233 0.000 1.017 121 V CA -0.320 61.721 62.300 -0.431 0.000 0.823 121 V CB 1.496 32.974 31.823 -0.576 0.000 1.010 121 V HN 1.044 nan 8.190 nan 0.000 0.443 122 G N 5.380 114.111 108.800 -0.115 0.000 2.354 122 G HA2 0.322 4.283 3.960 0.000 0.000 0.266 122 G HA3 0.322 4.283 3.960 0.000 0.000 0.266 122 G C 0.560 175.446 174.900 -0.023 0.000 1.242 122 G CA -0.360 44.729 45.100 -0.019 0.000 0.923 122 G HN 0.542 nan 8.290 nan 0.000 0.476 123 M N 2.870 122.443 119.600 -0.045 0.000 2.383 123 M HA 0.182 4.662 4.480 0.000 0.000 0.247 123 M C 1.364 177.731 176.300 0.111 0.000 1.117 123 M CA -0.595 54.617 55.300 -0.145 0.000 0.995 123 M CB 0.194 32.547 32.600 -0.411 0.000 1.480 123 M HN 0.506 nan 8.290 nan 0.000 0.485 124 G N -0.053 108.856 108.800 0.182 0.000 2.563 124 G HA2 0.457 4.417 3.960 0.000 0.000 0.283 124 G HA3 0.457 4.417 3.960 0.000 0.000 0.283 124 G C -0.693 174.267 174.900 0.100 0.000 1.309 124 G CA -0.510 44.758 45.100 0.279 0.000 1.022 124 G HN 0.132 nan 8.290 nan 0.000 0.501 125 F N -1.042 118.918 119.950 0.017 0.000 2.370 125 F HA 0.313 4.841 4.527 0.000 0.000 0.324 125 F C 1.682 177.488 175.800 0.009 0.000 1.116 125 F CA -0.509 57.477 58.000 -0.022 0.000 1.123 125 F CB 1.366 40.278 39.000 -0.148 0.000 1.238 125 F HN 0.295 nan 8.300 nan 0.000 0.536 126 I N 0.795 121.487 120.570 0.204 0.000 2.423 126 I HA -0.274 3.896 4.170 0.000 0.000 0.254 126 I C 1.735 177.907 176.117 0.092 0.000 1.151 126 I CA 1.421 62.793 61.300 0.119 0.000 1.421 126 I CB -0.048 38.008 38.000 0.092 0.000 1.079 126 I HN 0.688 nan 8.210 nan 0.000 0.431 127 E N 0.457 120.713 120.200 0.093 0.000 2.171 127 E HA -0.260 4.090 4.350 0.000 0.000 0.197 127 E C 1.745 178.362 176.600 0.029 0.000 0.997 127 E CA 1.215 57.633 56.400 0.030 0.000 0.810 127 E CB -0.060 29.622 29.700 -0.030 0.000 0.738 127 E HN 0.584 nan 8.360 nan 0.000 0.467 128 Q N -0.666 119.171 119.800 0.061 0.000 2.247 128 Q HA 0.300 4.640 4.340 0.000 0.000 0.204 128 Q C -0.311 175.721 176.000 0.053 0.000 0.872 128 Q CA -0.045 55.790 55.803 0.053 0.000 0.951 128 Q CB 1.073 29.856 28.738 0.076 0.000 1.099 128 Q HN 0.108 nan 8.270 nan 0.000 0.501 129 A N 1.403 124.258 122.820 0.058 0.000 2.409 129 A HA 0.309 4.629 4.320 0.000 0.000 0.267 129 A C 0.025 177.623 177.584 0.023 0.000 1.127 129 A CA -0.288 51.780 52.037 0.051 0.000 0.795 129 A CB -0.006 19.028 19.000 0.057 0.000 1.061 129 A HN 0.259 nan 8.150 nan 0.000 0.502 130 I N 2.250 122.827 120.570 0.012 0.000 2.471 130 I HA 0.347 4.517 4.170 0.000 0.000 0.286 130 I C 1.454 177.567 176.117 -0.008 0.000 1.079 130 I CA 1.412 62.705 61.300 -0.012 0.000 1.398 130 I CB 0.784 38.760 38.000 -0.039 0.000 1.403 130 I HN 1.020 nan 8.210 nan 0.000 0.530 131 G N 4.913 113.706 108.800 -0.012 0.000 2.148 131 G HA2 -0.357 3.603 3.960 0.000 0.000 0.254 131 G HA3 -0.357 3.603 3.960 0.000 0.000 0.254 131 G C 0.697 175.593 174.900 -0.006 0.000 0.981 131 G CA 0.147 45.239 45.100 -0.013 0.000 0.670 131 G HN 0.694 nan 8.290 nan 0.000 0.528 132 R N -2.338 118.163 120.500 0.002 0.000 3.502 132 R HA -0.186 4.154 4.340 0.000 0.000 0.266 132 R C 1.029 177.337 176.300 0.012 0.000 1.077 132 R CA 1.126 57.232 56.100 0.010 0.000 0.718 132 R CB -2.461 27.842 30.300 0.006 0.000 1.120 132 R HN 1.696 nan 8.270 nan 0.000 0.457 133 V N -2.246 117.676 119.914 0.014 0.000 2.572 133 V HA 0.258 4.378 4.120 0.000 0.000 0.291 133 V C 0.947 177.058 176.094 0.029 0.000 1.039 133 V CA -0.384 61.924 62.300 0.014 0.000 1.055 133 V CB 1.638 33.468 31.823 0.010 0.000 0.969 133 V HN 0.202 nan 8.190 nan 0.000 0.482 134 T N 8.326 122.895 114.554 0.026 0.000 2.831 134 T HA 0.199 4.550 4.350 0.000 0.000 0.291 134 T C -2.110 172.616 174.700 0.042 0.000 0.981 134 T CA 0.065 62.185 62.100 0.033 0.000 1.174 134 T CB 0.257 69.139 68.868 0.023 0.000 0.929 134 T HN 0.757 nan 8.240 nan 0.000 0.532 135 P HA 0.180 nan 4.420 nan 0.000 0.269 135 P C 1.213 178.548 177.300 0.059 0.000 1.215 135 P CA -0.441 62.696 63.100 0.062 0.000 0.780 135 P CB 0.586 32.331 31.700 0.077 0.000 0.898 136 I N 1.178 121.781 120.570 0.055 0.000 2.208 136 I HA -0.284 3.886 4.170 0.000 0.000 0.245 136 I C 1.793 177.953 176.117 0.072 0.000 1.097 136 I CA 1.567 62.897 61.300 0.049 0.000 1.363 136 I CB -0.173 37.846 38.000 0.032 0.000 1.051 136 I HN 0.242 nan 8.210 nan 0.000 0.413 137 F N 1.877 121.796 119.950 -0.052 0.000 2.234 137 F HA -0.225 4.302 4.527 0.000 0.000 0.299 137 F C 1.840 177.643 175.800 0.005 0.000 1.087 137 F CA 1.878 59.852 58.000 -0.043 0.000 1.340 137 F CB -0.323 38.624 39.000 -0.089 0.000 1.031 137 F HN 0.174 nan 8.300 nan 0.000 0.500 138 D N -0.367 120.059 120.400 0.043 0.000 2.117 138 D HA -0.171 4.469 4.640 0.000 0.000 0.198 138 D C 1.811 178.069 176.300 -0.070 0.000 0.982 138 D CA 1.562 55.553 54.000 -0.016 0.000 0.828 138 D CB -0.526 40.299 40.800 0.042 0.000 0.967 138 D HN 0.384 nan 8.370 nan 0.000 0.464 139 N N -0.218 118.453 118.700 -0.047 0.000 2.188 139 N HA -0.016 4.724 4.740 0.000 0.000 0.184 139 N C 1.712 177.170 175.510 -0.087 0.000 1.018 139 N CA 0.424 53.446 53.050 -0.047 0.000 0.858 139 N CB 0.101 38.578 38.487 -0.015 0.000 0.989 139 N HN 0.116 nan 8.380 nan 0.000 0.426 140 I N 0.653 121.139 120.570 -0.141 0.000 2.252 140 I HA -0.213 3.957 4.170 0.000 0.000 0.245 140 I C 1.773 177.745 176.117 -0.242 0.000 1.102 140 I CA 0.998 62.190 61.300 -0.181 0.000 1.385 140 I CB -0.161 37.721 38.000 -0.197 0.000 1.064 140 I HN 0.119 nan 8.210 nan 0.000 0.414 141 I N 0.201 120.550 120.570 -0.367 0.000 2.286 141 I HA -0.271 3.899 4.170 0.000 0.000 0.248 141 I C 2.511 178.541 176.117 -0.144 0.000 1.115 141 I CA 1.180 62.300 61.300 -0.299 0.000 1.392 141 I CB -0.282 37.515 38.000 -0.339 0.000 1.065 141 I HN 0.106 nan 8.210 nan 0.000 0.418 142 S N 0.064 115.699 115.700 -0.109 0.000 2.419 142 S HA -0.212 4.258 4.470 0.000 0.000 0.233 142 S C 1.861 176.431 174.600 -0.050 0.000 1.016 142 S CA 1.051 59.214 58.200 -0.061 0.000 0.974 142 S CB -0.260 62.914 63.200 -0.044 0.000 0.786 142 S HN 0.522 nan 8.310 nan 0.000 0.492 143 Q N 0.154 119.918 119.800 -0.060 0.000 2.364 143 Q HA 0.071 4.412 4.340 0.000 0.000 0.207 143 Q C 1.371 177.350 176.000 -0.036 0.000 0.970 143 Q CA 0.483 56.261 55.803 -0.042 0.000 0.888 143 Q CB -0.237 28.476 28.738 -0.043 0.000 0.951 143 Q HN 0.614 nan 8.270 nan 0.000 0.469 144 G N 1.172 109.945 108.800 -0.045 0.000 2.273 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 144 G C 0.661 175.548 174.900 -0.023 0.000 1.047 144 G CA 0.493 45.574 45.100 -0.032 0.000 0.869 144 G HN 0.405 nan 8.290 nan 0.000 0.502 145 V N -3.254 116.643 119.914 -0.029 0.000 3.212 145 V HA 0.498 4.618 4.120 0.000 0.000 0.244 145 V C 1.540 177.631 176.094 -0.004 0.000 1.151 145 V CA 0.391 62.683 62.300 -0.014 0.000 1.119 145 V CB -0.114 31.701 31.823 -0.013 0.000 0.838 145 V HN 0.341 nan 8.190 nan 0.000 0.470 146 L N 1.509 122.724 121.223 -0.013 0.000 2.416 146 L HA 0.252 4.592 4.340 0.000 0.000 0.272 146 L C 1.697 178.586 176.870 0.031 0.000 1.161 146 L CA 0.122 54.972 54.840 0.017 0.000 0.845 146 L CB 0.630 42.699 42.059 0.017 0.000 1.119 146 L HN 0.175 nan 8.230 nan 0.000 0.464 147 K N 1.486 121.914 120.400 0.048 0.000 2.032 147 K HA -0.100 4.220 4.320 0.000 0.000 0.209 147 K C 0.057 176.690 176.600 0.054 0.000 1.048 147 K CA 1.441 57.757 56.287 0.048 0.000 0.927 147 K CB 0.210 32.743 32.500 0.055 0.000 0.712 147 K HN 0.607 nan 8.250 nan 0.000 0.441 148 E N -0.409 119.839 120.200 0.079 0.000 2.369 148 E HA 0.057 4.407 4.350 0.000 0.000 0.270 148 E C -1.297 175.389 176.600 0.145 0.000 0.909 148 E CA -0.548 55.905 56.400 0.089 0.000 0.775 148 E CB 1.650 31.398 29.700 0.080 0.000 1.270 148 E HN -0.071 nan 8.360 nan 0.000 0.445 149 D N 2.155 122.643 120.400 0.147 0.000 3.085 149 D HA 0.129 4.769 4.640 0.000 0.000 0.243 149 D C -0.963 175.540 176.300 0.338 0.000 1.232 149 D CA -0.026 54.121 54.000 0.245 0.000 0.913 149 D CB -0.276 40.623 40.800 0.165 0.000 1.108 149 D HN 0.267 nan 8.370 nan 0.000 0.468 150 V N -1.126 118.995 119.914 0.346 0.000 3.159 150 V HA 0.875 4.995 4.120 0.000 0.000 0.308 150 V C -1.087 175.101 176.094 0.158 0.000 1.190 150 V CA -1.167 61.206 62.300 0.122 0.000 1.037 150 V CB 1.931 33.741 31.823 -0.022 0.000 1.060 150 V HN 0.039 nan 8.190 nan 0.000 0.437 151 F N -0.104 119.767 119.950 -0.132 0.000 2.591 151 F HA 0.944 5.472 4.527 0.000 0.000 0.309 151 F C -0.560 175.216 175.800 -0.042 0.000 1.098 151 F CA -0.743 57.159 58.000 -0.163 0.000 0.937 151 F CB 1.531 40.271 39.000 -0.434 0.000 1.250 151 F HN 0.554 nan 8.300 nan 0.000 0.447 152 S N 1.866 117.641 115.700 0.124 0.000 2.542 152 S HA 0.770 5.240 4.470 0.000 0.000 0.293 152 S C -1.651 172.900 174.600 -0.082 0.000 1.089 152 S CA -0.543 57.682 58.200 0.042 0.000 0.961 152 S CB 1.554 64.835 63.200 0.136 0.000 1.062 152 S HN 0.499 nan 8.310 nan 0.000 0.483 153 F N 2.022 121.732 119.950 -0.400 0.000 2.507 153 F HA 0.482 5.009 4.527 0.000 0.000 0.325 153 F C -0.685 174.709 175.800 -0.677 0.000 1.116 153 F CA -0.762 56.969 58.000 -0.448 0.000 0.930 153 F CB 1.374 40.114 39.000 -0.433 0.000 1.146 153 F HN 0.597 nan 8.300 nan 0.000 0.447 154 Y N 4.433 124.506 120.300 -0.378 0.000 2.331 154 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 154 Y C -2.025 173.877 175.900 0.004 0.000 0.960 154 Y CA -1.309 56.677 58.100 -0.190 0.000 1.130 154 Y CB 0.649 39.102 38.460 -0.012 0.000 1.164 154 Y HN 0.425 nan 8.280 nan 0.000 0.458 155 Y N 5.103 124.962 120.300 -0.734 0.000 2.328 155 Y HA 0.316 4.867 4.550 0.000 0.000 0.336 155 Y C 0.196 175.598 175.900 -0.830 0.000 0.960 155 Y CA -1.545 56.070 58.100 -0.808 0.000 1.134 155 Y CB 1.117 39.027 38.460 -0.916 0.000 1.166 155 Y HN 0.677 nan 8.280 nan 0.000 0.464 156 N N 2.944 121.357 118.700 -0.479 0.000 2.379 156 N HA 0.347 5.087 4.740 0.000 0.000 0.260 156 N C 0.060 175.597 175.510 0.045 0.000 1.254 156 N CA -0.389 52.518 53.050 -0.239 0.000 0.958 156 N CB 0.899 39.358 38.487 -0.048 0.000 1.208 156 N HN 0.666 nan 8.380 nan 0.000 0.532 157 R N -0.312 120.227 120.500 0.064 0.000 2.981 157 R HA 0.361 4.701 4.340 0.000 0.000 0.228 157 R C -0.802 175.537 176.300 0.066 0.000 1.421 157 R CA -0.582 55.572 56.100 0.089 0.000 1.073 157 R CB -0.186 30.158 30.300 0.073 0.000 1.568 157 R HN 0.537 nan 8.270 nan 0.000 0.514 158 D N 0.472 120.908 120.400 0.060 0.000 2.828 158 D HA -0.146 4.494 4.640 0.000 0.000 0.241 158 D C -0.826 175.479 176.300 0.008 0.000 1.142 158 D CA 0.536 54.558 54.000 0.037 0.000 0.755 158 D CB -0.742 40.082 40.800 0.039 0.000 1.014 158 D HN 0.579 nan 8.370 nan 0.000 0.420 159 S N 1.421 117.107 115.700 -0.023 0.000 2.898 159 S HA 0.315 4.785 4.470 0.000 0.000 0.324 159 S C -0.280 174.285 174.600 -0.060 0.000 1.171 159 S CA 0.951 59.105 58.200 -0.077 0.000 1.288 159 S CB -0.993 62.112 63.200 -0.157 0.000 1.490 159 S HN 1.227 nan 8.310 nan 0.000 0.570 160 S N 1.996 117.724 115.700 0.046 0.000 3.155 160 S HA -0.217 4.253 4.470 0.000 0.000 0.857 160 S C -0.575 174.070 174.600 0.075 0.000 1.046 160 S CA -0.497 57.744 58.200 0.069 0.000 1.228 160 S CB -1.351 61.894 63.200 0.074 0.000 0.867 160 S HN 1.187 nan 8.310 nan 0.000 0.250 161 L N 3.617 124.906 121.223 0.109 0.000 2.540 161 L HA 0.545 4.885 4.340 0.000 0.000 0.276 161 L C 1.520 178.455 176.870 0.108 0.000 1.212 161 L CA 1.514 56.424 54.840 0.117 0.000 0.893 161 L CB 0.062 42.223 42.059 0.171 0.000 1.138 161 L HN 1.055 nan 8.230 nan 0.000 0.491 162 G N 3.079 111.914 108.800 0.059 0.000 2.403 162 G HA2 0.400 4.360 3.960 0.000 0.000 0.216 162 G HA3 0.400 4.360 3.960 0.000 0.000 0.216 162 G C 0.535 175.492 174.900 0.096 0.000 1.154 162 G CA 0.591 45.710 45.100 0.031 0.000 0.784 162 G HN 1.173 nan 8.290 nan 0.000 0.538 163 G N -2.025 106.836 108.800 0.101 0.000 2.320 163 G HA2 0.488 4.449 3.960 0.000 0.000 0.296 163 G HA3 0.488 4.449 3.960 0.000 0.000 0.296 163 G C -2.080 172.904 174.900 0.140 0.000 1.306 163 G CA -0.310 44.853 45.100 0.105 0.000 0.836 163 G HN 0.384 nan 8.290 nan 0.000 0.517 164 Q N -0.503 119.377 119.800 0.133 0.000 2.352 164 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 164 Q C -1.769 174.146 176.000 -0.141 0.000 1.006 164 Q CA -0.791 55.032 55.803 0.034 0.000 0.880 164 Q CB 2.052 30.861 28.738 0.119 0.000 1.392 164 Q HN 0.513 nan 8.270 nan 0.000 0.401 165 I N 3.088 123.470 120.570 -0.313 0.000 2.404 165 I HA 0.443 4.613 4.170 0.000 0.000 0.293 165 I C -0.262 175.695 176.117 -0.266 0.000 0.992 165 I CA -0.909 60.070 61.300 -0.536 0.000 1.149 165 I CB 1.567 38.990 38.000 -0.961 0.000 1.315 165 I HN 0.354 nan 8.210 nan 0.000 0.446 166 V N 6.780 126.611 119.914 -0.138 0.000 2.357 166 V HA 0.407 4.527 4.120 0.000 0.000 0.284 166 V C 0.159 176.275 176.094 0.036 0.000 1.018 166 V CA -0.627 61.673 62.300 -0.000 0.000 0.841 166 V CB 1.795 33.690 31.823 0.120 0.000 0.991 166 V HN 0.432 nan 8.190 nan 0.000 0.437 167 L N 4.679 125.934 121.223 0.052 0.000 2.265 167 L HA 0.640 4.980 4.340 0.000 0.000 0.288 167 L C 1.267 178.266 176.870 0.215 0.000 1.058 167 L CA 0.334 55.289 54.840 0.191 0.000 0.809 167 L CB 0.965 43.132 42.059 0.181 0.000 1.179 167 L HN 0.936 nan 8.230 nan 0.000 0.429 168 G N 2.076 111.057 108.800 0.302 0.000 2.157 168 G HA2 -0.041 3.919 3.960 0.000 0.000 0.239 168 G HA3 -0.041 3.919 3.960 0.000 0.000 0.239 168 G C 0.234 175.229 174.900 0.158 0.000 0.982 168 G CA -0.111 45.122 45.100 0.221 0.000 0.650 168 G HN 1.218 nan 8.290 nan 0.000 0.527 169 G N -1.800 107.092 108.800 0.153 0.000 2.392 169 G HA2 0.694 4.654 3.960 0.000 0.000 0.260 169 G HA3 0.694 4.654 3.960 0.000 0.000 0.260 169 G C -0.899 174.103 174.900 0.171 0.000 1.226 169 G CA 0.721 45.902 45.100 0.135 0.000 0.913 169 G HN 1.206 nan 8.290 nan 0.000 0.483 170 S N -0.542 115.299 115.700 0.234 0.000 2.595 170 S HA 0.644 5.114 4.470 0.000 0.000 0.281 170 S C -1.894 172.918 174.600 0.353 0.000 1.117 170 S CA -0.495 57.941 58.200 0.394 0.000 0.873 170 S CB 2.116 65.610 63.200 0.489 0.000 1.108 170 S HN 0.673 nan 8.310 nan 0.000 0.477 171 D N 1.856 122.494 120.400 0.398 0.000 2.441 171 D HA 0.386 5.027 4.640 0.000 0.000 0.231 171 D C -1.680 174.568 176.300 -0.087 0.000 1.073 171 D CA -2.252 51.851 54.000 0.172 0.000 0.850 171 D CB 1.430 42.363 40.800 0.222 0.000 1.062 171 D HN 0.065 nan 8.370 nan 0.000 0.524 172 P HA -0.123 nan 4.420 nan 0.000 0.228 172 P C 1.037 177.902 177.300 -0.724 0.000 1.151 172 P CA 0.663 63.256 63.100 -0.846 0.000 0.770 172 P CB 0.503 31.896 31.700 -0.512 0.000 0.786 173 Q N -1.012 118.476 119.800 -0.521 0.000 2.297 173 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 173 Q C 1.142 176.711 176.000 -0.718 0.000 0.962 173 Q CA 0.983 56.437 55.803 -0.580 0.000 0.879 173 Q CB -0.207 28.170 28.738 -0.602 0.000 0.947 173 Q HN 0.605 nan 8.270 nan 0.000 0.462 174 H N -1.448 117.386 119.070 -0.393 0.000 2.594 174 H HA 0.125 4.681 4.556 0.000 0.000 0.279 174 H C -0.390 174.813 175.328 -0.209 0.000 1.042 174 H CA 0.047 55.865 56.048 -0.384 0.000 1.177 174 H CB 0.214 29.664 29.762 -0.520 0.000 1.524 174 H HN 0.186 nan 8.280 nan 0.000 0.537 175 Y N -1.471 118.616 120.300 -0.354 0.000 2.588 175 Y HA 0.615 5.165 4.550 0.000 0.000 0.343 175 Y C -0.910 174.832 175.900 -0.264 0.000 1.065 175 Y CA -1.370 56.536 58.100 -0.324 0.000 1.038 175 Y CB 1.358 39.469 38.460 -0.582 0.000 1.297 175 Y HN -0.222 nan 8.280 nan 0.000 0.467 176 E N 1.341 121.518 120.200 -0.038 0.000 2.212 176 E HA 0.537 4.887 4.350 0.000 0.000 0.270 176 E C 0.239 176.834 176.600 -0.009 0.000 0.956 176 E CA -0.410 55.943 56.400 -0.077 0.000 0.825 176 E CB 1.793 31.468 29.700 -0.041 0.000 1.167 176 E HN 1.162 nan 8.360 nan 0.000 0.400 177 G N 2.853 111.627 108.800 -0.042 0.000 2.564 177 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 177 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 177 G C -0.367 174.536 174.900 0.005 0.000 1.242 177 G CA -0.368 44.722 45.100 -0.016 0.000 0.951 177 G HN 0.581 nan 8.290 nan 0.000 0.564 178 N N -0.388 118.306 118.700 -0.010 0.000 2.384 178 N HA 0.616 5.356 4.740 0.000 0.000 0.301 178 N C -0.575 174.875 175.510 -0.100 0.000 1.133 178 N CA -0.532 52.512 53.050 -0.010 0.000 0.853 178 N CB 1.134 39.667 38.487 0.076 0.000 1.241 178 N HN 0.273 nan 8.380 nan 0.000 0.502 179 F N 0.543 120.457 119.950 -0.060 0.000 2.471 179 F HA 0.090 4.617 4.527 0.000 0.000 0.353 179 F C 1.040 176.713 175.800 -0.211 0.000 1.113 179 F CA 0.160 57.992 58.000 -0.279 0.000 1.262 179 F CB 0.309 38.940 39.000 -0.615 0.000 1.146 179 F HN 0.437 nan 8.300 nan 0.000 0.578 180 H N 2.608 121.631 119.070 -0.078 0.000 2.489 180 H HA 0.451 5.007 4.556 0.000 0.000 0.343 180 H C -1.626 173.610 175.328 -0.152 0.000 1.086 180 H CA -0.753 55.294 56.048 -0.001 0.000 1.198 180 H CB 0.718 30.550 29.762 0.116 0.000 1.490 180 H HN 0.475 nan 8.280 nan 0.000 0.504 181 Y N 4.102 124.102 120.300 -0.500 0.000 2.420 181 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 181 Y C -0.461 175.235 175.900 -0.341 0.000 1.094 181 Y CA -0.912 56.975 58.100 -0.355 0.000 1.126 181 Y CB 1.269 39.571 38.460 -0.262 0.000 1.217 181 Y HN 0.482 nan 8.280 nan 0.000 0.462 182 I N 2.262 122.819 120.570 -0.022 0.000 2.447 182 I HA 0.262 4.433 4.170 0.000 0.000 0.287 182 I C -0.661 175.474 176.117 0.031 0.000 1.023 182 I CA -0.564 60.756 61.300 0.033 0.000 1.083 182 I CB 1.451 39.507 38.000 0.094 0.000 1.245 182 I HN 0.578 nan 8.210 nan 0.000 0.434 183 N N 5.402 124.122 118.700 0.034 0.000 2.508 183 N HA 0.376 5.116 4.740 0.000 0.000 0.264 183 N C -0.730 174.801 175.510 0.034 0.000 1.216 183 N CA -0.589 52.477 53.050 0.027 0.000 0.943 183 N CB 0.693 39.186 38.487 0.010 0.000 1.113 183 N HN 0.404 nan 8.380 nan 0.000 0.447 184 L N 2.717 123.958 121.223 0.030 0.000 2.426 184 L HA 0.039 4.380 4.340 0.000 0.000 0.271 184 L C 1.637 178.493 176.870 -0.024 0.000 1.169 184 L CA -0.453 54.393 54.840 0.011 0.000 0.836 184 L CB 0.489 42.520 42.059 -0.047 0.000 1.112 184 L HN 0.627 nan 8.230 nan 0.000 0.465 185 I N 1.422 121.979 120.570 -0.021 0.000 2.208 185 I HA -0.187 3.983 4.170 0.000 0.000 0.245 185 I C 0.955 177.033 176.117 -0.064 0.000 1.097 185 I CA 1.736 63.019 61.300 -0.028 0.000 1.363 185 I CB -0.674 37.316 38.000 -0.015 0.000 1.051 185 I HN 0.744 nan 8.210 nan 0.000 0.413 186 K N -1.159 119.174 120.400 -0.113 0.000 2.551 186 K HA 0.328 4.648 4.320 0.000 0.000 0.269 186 K C -0.394 176.021 176.600 -0.308 0.000 0.949 186 K CA -0.670 55.517 56.287 -0.168 0.000 0.849 186 K CB 1.695 34.109 32.500 -0.143 0.000 1.411 186 K HN -0.232 nan 8.250 nan 0.000 0.432 187 T N -0.381 113.953 114.554 -0.367 0.000 2.856 187 T HA 0.403 4.754 4.350 0.000 0.000 0.306 187 T C 1.132 175.346 174.700 -0.811 0.000 1.062 187 T CA 1.712 63.407 62.100 -0.674 0.000 1.083 187 T CB 0.063 68.672 68.868 -0.431 0.000 0.984 187 T HN 1.083 nan 8.240 nan 0.000 0.542 188 G N 1.013 108.896 108.800 -1.528 0.000 2.238 188 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 188 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 188 G C 0.092 174.626 174.900 -0.610 0.000 0.996 188 G CA 0.094 44.671 45.100 -0.871 0.000 0.632 188 G HN 1.413 nan 8.290 nan 0.000 0.503 189 V N 0.171 119.660 119.914 -0.708 0.000 2.817 189 V HA 0.645 4.765 4.120 0.000 0.000 0.303 189 V C -1.048 174.976 176.094 -0.117 0.000 1.151 189 V CA -1.066 61.113 62.300 -0.202 0.000 0.929 189 V CB 1.151 32.929 31.823 -0.075 0.000 1.030 189 V HN 0.426 nan 8.190 nan 0.000 0.427 190 W N 5.360 126.815 121.300 0.258 0.000 1.371 190 W HA 0.449 5.110 4.660 0.001 0.000 0.482 190 W C 0.524 177.128 176.519 0.142 0.000 0.640 190 W CA 0.036 57.536 57.345 0.259 0.000 2.164 190 W CB 0.118 29.751 29.460 0.289 0.000 1.613 190 W HN 0.591 nan 8.180 nan 0.000 0.212 191 Q N 2.710 122.649 119.800 0.230 0.000 2.356 191 Q HA 0.599 4.939 4.340 0.000 0.000 0.270 191 Q C -0.466 175.594 176.000 0.099 0.000 1.058 191 Q CA -0.803 55.086 55.803 0.144 0.000 0.802 191 Q CB 1.786 30.576 28.738 0.087 0.000 1.303 191 Q HN 0.443 nan 8.270 nan 0.000 0.444 192 I N -0.721 119.901 120.570 0.087 0.000 3.002 192 I HA 0.579 4.749 4.170 0.000 0.000 0.310 192 I C -0.816 175.331 176.117 0.049 0.000 1.087 192 I CA -1.291 60.047 61.300 0.065 0.000 1.017 192 I CB 2.014 40.056 38.000 0.071 0.000 1.226 192 I HN 0.481 nan 8.210 nan 0.000 0.443 193 Q N 3.068 122.895 119.800 0.045 0.000 2.314 193 Q HA 0.421 4.761 4.340 0.000 0.000 0.258 193 Q C -0.966 175.055 176.000 0.035 0.000 0.954 193 Q CA 0.201 56.026 55.803 0.038 0.000 0.890 193 Q CB 1.165 29.924 28.738 0.034 0.000 1.210 193 Q HN 0.753 nan 8.270 nan 0.000 0.410 194 M N 3.915 123.523 119.600 0.013 0.000 2.311 194 M HA 0.362 4.842 4.480 0.000 0.000 0.325 194 M C -0.504 175.779 176.300 -0.028 0.000 1.061 194 M CA -0.073 55.220 55.300 -0.011 0.000 0.957 194 M CB 1.127 33.672 32.600 -0.091 0.000 1.646 194 M HN 0.616 nan 8.290 nan 0.000 0.434 195 K N 2.929 123.307 120.400 -0.037 0.000 2.387 195 K HA 0.414 4.735 4.320 0.000 0.000 0.198 195 K C -0.013 176.491 176.600 -0.161 0.000 1.022 195 K CA 0.023 56.223 56.287 -0.145 0.000 1.128 195 K CB 0.738 33.048 32.500 -0.317 0.000 0.853 195 K HN 0.914 nan 8.250 nan 0.000 0.523 196 G N 0.254 109.000 108.800 -0.090 0.000 2.368 196 G HA2 0.139 4.099 3.960 0.000 0.000 0.301 196 G HA3 0.139 4.099 3.960 0.000 0.000 0.301 196 G C -1.757 173.060 174.900 -0.138 0.000 1.640 196 G CA -0.893 44.152 45.100 -0.092 0.000 0.941 196 G HN -0.109 nan 8.290 nan 0.000 0.695 197 V N 1.226 121.011 119.914 -0.215 0.000 2.409 197 V HA 0.663 4.783 4.120 0.000 0.000 0.290 197 V C 0.155 176.092 176.094 -0.262 0.000 1.017 197 V CA -0.713 61.357 62.300 -0.382 0.000 0.841 197 V CB 1.456 32.924 31.823 -0.592 0.000 1.003 197 V HN 0.847 nan 8.190 nan 0.000 0.426 198 S N 3.618 119.158 115.700 -0.267 0.000 2.489 198 S HA 0.660 5.131 4.470 0.000 0.000 0.291 198 S C -0.265 174.222 174.600 -0.188 0.000 1.151 198 S CA -0.612 57.487 58.200 -0.169 0.000 1.082 198 S CB 1.956 65.091 63.200 -0.108 0.000 1.019 198 S HN 0.443 nan 8.310 nan 0.000 0.492 199 V N 3.334 123.175 119.914 -0.121 0.000 2.313 199 V HA 0.698 4.818 4.120 0.000 0.000 0.278 199 V C 0.919 176.982 176.094 -0.051 0.000 1.017 199 V CA 0.402 62.645 62.300 -0.095 0.000 0.823 199 V CB -0.100 31.676 31.823 -0.079 0.000 1.010 199 V HN 1.259 nan 8.190 nan 0.000 0.443 200 G N 5.175 113.954 108.800 -0.036 0.000 2.512 200 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 200 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 200 G C 1.090 175.975 174.900 -0.026 0.000 1.199 200 G CA 0.629 45.718 45.100 -0.017 0.000 0.941 200 G HN 1.286 nan 8.290 nan 0.000 0.569 201 S N -0.425 115.263 115.700 -0.019 0.000 2.446 201 S HA 0.321 4.791 4.470 0.000 0.000 0.225 201 S C 1.395 175.982 174.600 -0.022 0.000 1.016 201 S CA 1.418 59.607 58.200 -0.019 0.000 0.943 201 S CB -0.316 62.876 63.200 -0.013 0.000 0.786 201 S HN 2.223 nan 8.310 nan 0.000 0.508 202 S N 1.488 117.174 115.700 -0.023 0.000 2.525 202 S HA 0.456 4.926 4.470 0.000 0.000 0.278 202 S C -0.309 174.271 174.600 -0.033 0.000 1.234 202 S CA -0.636 57.550 58.200 -0.022 0.000 1.058 202 S CB 0.970 64.159 63.200 -0.017 0.000 0.983 202 S HN 0.166 nan 8.310 nan 0.000 0.495 203 T N 4.570 119.107 114.554 -0.029 0.000 2.775 203 T HA 0.218 4.568 4.350 0.000 0.000 0.287 203 T C 1.130 175.812 174.700 -0.030 0.000 0.909 203 T CA -0.273 61.804 62.100 -0.038 0.000 1.081 203 T CB -0.387 68.463 68.868 -0.030 0.000 0.891 203 T HN 0.579 nan 8.240 nan 0.000 0.544 204 L N 2.934 124.135 121.223 -0.036 0.000 2.249 204 L HA 0.320 4.660 4.340 0.000 0.000 0.207 204 L C 0.605 177.478 176.870 0.005 0.000 1.090 204 L CA 0.745 55.576 54.840 -0.016 0.000 0.802 204 L CB -0.121 41.927 42.059 -0.018 0.000 0.947 204 L HN 0.422 nan 8.230 nan 0.000 0.453 205 L N -2.149 119.076 121.223 0.002 0.000 2.279 205 L HA 0.302 4.642 4.340 0.000 0.000 0.262 205 L C 0.432 177.320 176.870 0.030 0.000 1.019 205 L CA -0.890 53.986 54.840 0.059 0.000 0.823 205 L CB 2.220 44.376 42.059 0.162 0.000 1.358 205 L HN -0.088 nan 8.230 nan 0.000 0.432 206 c N 1.817 120.474 118.600 0.096 0.000 4.235 206 c HA -0.132 4.438 4.570 0.000 0.000 0.301 206 c C 0.825 174.919 174.090 0.006 0.000 1.409 206 c CA 0.241 56.608 56.329 0.064 0.000 2.024 206 c CB -2.157 40.342 42.510 -0.019 0.000 1.286 206 c HN 0.802 nan 8.230 nan 0.000 0.746 207 E N 0.707 120.914 120.200 0.013 0.000 2.259 207 E HA 0.395 4.746 4.350 0.000 0.000 0.281 207 E C 0.612 177.211 176.600 -0.001 0.000 1.037 207 E CA 0.317 56.712 56.400 -0.008 0.000 0.854 207 E CB 0.493 30.191 29.700 -0.002 0.000 1.051 207 E HN 0.601 nan 8.360 nan 0.000 0.409 208 D N 1.346 121.736 120.400 -0.017 0.000 3.059 208 D HA -0.122 4.518 4.640 0.000 0.000 0.208 208 D C 0.582 176.879 176.300 -0.005 0.000 1.079 208 D CA 1.280 55.273 54.000 -0.011 0.000 0.986 208 D CB -1.703 39.098 40.800 0.001 0.000 1.090 208 D HN 1.046 nan 8.370 nan 0.000 0.428 209 G N -0.477 108.316 108.800 -0.012 0.000 2.712 209 G HA2 0.203 4.163 3.960 0.000 0.000 0.686 209 G HA3 0.203 4.163 3.960 0.000 0.000 0.686 209 G C 0.168 175.091 174.900 0.037 0.000 1.321 209 G CA 0.046 45.144 45.100 -0.003 0.000 0.813 209 G HN 1.446 nan 8.290 nan 0.000 0.599 210 c N -0.568 118.062 118.600 0.050 0.000 3.249 210 c HA 0.829 5.399 4.570 0.000 0.000 0.350 210 c C -0.293 173.859 174.090 0.104 0.000 1.431 210 c CA -1.262 55.134 56.329 0.112 0.000 1.209 210 c CB 0.729 43.370 42.510 0.218 0.000 1.546 210 c HN 1.243 nan 8.230 nan 0.000 0.450 211 L N 1.558 122.880 121.223 0.164 0.000 2.334 211 L HA 0.773 5.114 4.340 0.000 0.000 0.275 211 L C 0.299 177.275 176.870 0.178 0.000 1.036 211 L CA -0.414 54.507 54.840 0.136 0.000 0.807 211 L CB 1.578 43.708 42.059 0.117 0.000 1.231 211 L HN 1.086 nan 8.230 nan 0.000 0.438 212 A N 3.015 125.897 122.820 0.104 0.000 2.411 212 A HA 0.579 4.899 4.320 0.000 0.000 0.285 212 A C -1.180 176.449 177.584 0.075 0.000 1.129 212 A CA -0.429 51.654 52.037 0.077 0.000 0.736 212 A CB 1.194 20.157 19.000 -0.062 0.000 1.186 212 A HN 0.550 nan 8.150 nan 0.000 0.445 213 L N 3.695 124.981 121.223 0.106 0.000 2.281 213 L HA 0.496 4.836 4.340 0.000 0.000 0.285 213 L C -0.422 176.508 176.870 0.100 0.000 1.074 213 L CA 0.092 55.008 54.840 0.126 0.000 0.817 213 L CB 1.322 43.461 42.059 0.133 0.000 1.168 213 L HN 0.424 nan 8.230 nan 0.000 0.434 214 V N 4.790 124.798 119.914 0.155 0.000 2.322 214 V HA 0.250 4.371 4.120 0.000 0.000 0.258 214 V C -0.344 175.842 176.094 0.153 0.000 1.074 214 V CA -0.423 61.964 62.300 0.146 0.000 0.909 214 V CB 0.581 32.520 31.823 0.193 0.000 1.090 214 V HN 0.676 nan 8.190 nan 0.000 0.486 215 D N 3.464 123.906 120.400 0.069 0.000 2.461 215 D HA 0.217 4.858 4.640 0.000 0.000 0.240 215 D C 1.357 177.630 176.300 -0.044 0.000 1.094 215 D CA -0.121 53.891 54.000 0.020 0.000 0.868 215 D CB 1.943 42.782 40.800 0.066 0.000 1.062 215 D HN 0.579 nan 8.370 nan 0.000 0.530 216 T N -0.163 114.266 114.554 -0.208 0.000 2.995 216 T HA 0.015 4.365 4.350 0.000 0.000 0.269 216 T C 1.689 176.398 174.700 0.015 0.000 1.091 216 T CA 0.727 62.666 62.100 -0.268 0.000 1.128 216 T CB 0.051 68.352 68.868 -0.945 0.000 0.891 216 T HN 0.298 nan 8.240 nan 0.000 0.492 217 G N 0.643 109.430 108.800 -0.021 0.000 2.985 217 G HA2 0.512 4.472 3.960 0.000 0.000 0.209 217 G HA3 0.512 4.472 3.960 0.000 0.000 0.209 217 G C 0.448 175.352 174.900 0.007 0.000 1.165 217 G CA 0.049 45.139 45.100 -0.015 0.000 0.776 217 G HN 0.826 nan 8.290 nan 0.000 0.541 218 A N -0.010 122.833 122.820 0.038 0.000 2.305 218 A HA 0.658 4.978 4.320 0.000 0.000 0.322 218 A C 1.286 178.874 177.584 0.006 0.000 1.187 218 A CA -0.127 51.928 52.037 0.031 0.000 0.825 218 A CB 1.237 20.277 19.000 0.067 0.000 1.164 218 A HN 0.083 nan 8.150 nan 0.000 0.498 219 S N 0.621 116.228 115.700 -0.156 0.000 2.387 219 S HA 0.048 4.518 4.470 0.000 0.000 0.226 219 S C 0.151 174.556 174.600 -0.326 0.000 1.026 219 S CA 1.301 59.276 58.200 -0.375 0.000 0.972 219 S CB -0.339 62.310 63.200 -0.918 0.000 0.814 219 S HN 0.708 nan 8.310 nan 0.000 0.477 220 Y N -0.384 120.019 120.300 0.172 0.000 2.753 220 Y HA 0.595 5.145 4.550 0.000 0.000 0.324 220 Y C 0.021 176.033 175.900 0.187 0.000 1.147 220 Y CA -1.745 56.479 58.100 0.207 0.000 1.173 220 Y CB 0.290 38.896 38.460 0.244 0.000 1.361 220 Y HN -0.107 nan 8.280 nan 0.000 0.545 221 I N 1.700 122.514 120.570 0.406 0.000 2.342 221 I HA 0.333 4.503 4.170 0.000 0.000 0.291 221 I C -0.289 176.030 176.117 0.336 0.000 1.010 221 I CA -0.040 61.440 61.300 0.300 0.000 1.308 221 I CB 0.750 38.917 38.000 0.278 0.000 1.400 221 I HN 0.633 nan 8.210 nan 0.000 0.488 222 S N 4.428 120.294 115.700 0.278 0.000 2.568 222 S HA 0.928 5.399 4.470 0.000 0.000 0.293 222 S C -0.448 174.166 174.600 0.023 0.000 1.089 222 S CA -0.670 57.637 58.200 0.178 0.000 0.945 222 S CB 2.189 65.486 63.200 0.163 0.000 1.077 222 S HN 0.755 nan 8.310 nan 0.000 0.485 223 G N 0.653 109.262 108.800 -0.319 0.000 2.798 223 G HA2 0.642 4.603 3.960 0.000 0.000 0.286 223 G HA3 0.642 4.603 3.960 0.000 0.000 0.286 223 G C -0.341 174.232 174.900 -0.545 0.000 1.389 223 G CA -0.465 44.049 45.100 -0.976 0.000 0.894 223 G HN 1.353 nan 8.290 nan 0.000 0.488 224 S N -1.012 114.353 115.700 -0.559 0.000 2.576 224 S HA 0.167 4.637 4.470 0.000 0.000 0.272 224 S C 1.459 175.945 174.600 -0.190 0.000 1.352 224 S CA 0.787 58.828 58.200 -0.266 0.000 1.021 224 S CB 0.922 64.001 63.200 -0.200 0.000 0.887 224 S HN 0.541 nan 8.310 nan 0.000 0.542 225 T N 2.099 116.602 114.554 -0.086 0.000 2.699 225 T HA -0.169 4.181 4.350 0.000 0.000 0.268 225 T C 2.258 176.938 174.700 -0.034 0.000 1.036 225 T CA 2.045 64.127 62.100 -0.030 0.000 1.147 225 T CB -0.881 67.988 68.868 0.002 0.000 0.862 225 T HN 0.926 nan 8.240 nan 0.000 0.446 226 S N 1.234 116.905 115.700 -0.047 0.000 2.355 226 S HA -0.089 4.381 4.470 0.000 0.000 0.222 226 S C 2.340 176.912 174.600 -0.046 0.000 1.031 226 S CA 1.404 59.586 58.200 -0.031 0.000 0.993 226 S CB -0.640 62.548 63.200 -0.020 0.000 0.859 226 S HN 0.374 nan 8.310 nan 0.000 0.453 227 S N 1.975 117.613 115.700 -0.102 0.000 2.356 227 S HA 0.042 4.512 4.470 0.000 0.000 0.223 227 S C 1.852 176.391 174.600 -0.102 0.000 1.032 227 S CA 1.312 59.454 58.200 -0.097 0.000 1.005 227 S CB -0.464 62.565 63.200 -0.286 0.000 0.867 227 S HN 0.422 nan 8.310 nan 0.000 0.449 228 I N 2.418 122.883 120.570 -0.175 0.000 2.252 228 I HA -0.154 4.017 4.170 0.000 0.000 0.245 228 I C 2.652 178.662 176.117 -0.178 0.000 1.102 228 I CA 1.315 62.515 61.300 -0.166 0.000 1.385 228 I CB -1.550 36.363 38.000 -0.146 0.000 1.064 228 I HN 0.548 nan 8.210 nan 0.000 0.414 229 E N 1.371 121.529 120.200 -0.069 0.000 2.150 229 E HA -0.223 4.128 4.350 0.000 0.000 0.193 229 E C 1.934 178.508 176.600 -0.044 0.000 0.985 229 E CA 1.028 57.418 56.400 -0.018 0.000 0.814 229 E CB -0.258 29.488 29.700 0.077 0.000 0.752 229 E HN 0.440 nan 8.360 nan 0.000 0.466 230 K N 0.365 120.745 120.400 -0.034 0.000 2.062 230 K HA -0.065 4.255 4.320 0.000 0.000 0.205 230 K C 2.212 178.789 176.600 -0.038 0.000 1.051 230 K CA 0.977 57.253 56.287 -0.018 0.000 0.941 230 K CB -0.175 32.330 32.500 0.008 0.000 0.719 230 K HN 0.061 nan 8.250 nan 0.000 0.440 231 L N 1.048 122.239 121.223 -0.053 0.000 2.012 231 L HA -0.180 4.160 4.340 0.000 0.000 0.210 231 L C 2.090 178.879 176.870 -0.136 0.000 1.073 231 L CA 1.722 56.520 54.840 -0.070 0.000 0.748 231 L CB -0.237 41.798 42.059 -0.040 0.000 0.891 231 L HN 0.172 nan 8.230 nan 0.000 0.431 232 M N -1.018 118.436 119.600 -0.242 0.000 2.229 232 M HA -0.163 4.317 4.480 0.000 0.000 0.264 232 M C 2.174 178.403 176.300 -0.118 0.000 1.063 232 M CA 1.355 56.476 55.300 -0.298 0.000 1.114 232 M CB -1.122 31.014 32.600 -0.772 0.000 1.387 232 M HN 0.371 nan 8.290 nan 0.000 0.420 233 E N 0.533 120.691 120.200 -0.070 0.000 2.058 233 E HA -0.146 4.204 4.350 0.000 0.000 0.194 233 E C 2.102 178.693 176.600 -0.015 0.000 0.997 233 E CA 1.478 57.869 56.400 -0.016 0.000 0.801 233 E CB -0.058 29.639 29.700 -0.006 0.000 0.746 233 E HN 0.507 nan 8.360 nan 0.000 0.450 234 A N 0.675 123.479 122.820 -0.027 0.000 1.930 234 A HA -0.131 4.189 4.320 0.000 0.000 0.217 234 A C 2.098 179.675 177.584 -0.011 0.000 1.175 234 A CA 0.977 53.003 52.037 -0.019 0.000 0.627 234 A CB -0.452 18.531 19.000 -0.028 0.000 0.815 234 A HN 0.158 nan 8.150 nan 0.000 0.443 235 L N -1.589 119.623 121.223 -0.019 0.000 2.313 235 L HA 0.112 4.452 4.340 0.000 0.000 0.214 235 L C 1.788 178.675 176.870 0.028 0.000 1.119 235 L CA 0.688 55.535 54.840 0.013 0.000 0.809 235 L CB -0.411 41.656 42.059 0.013 0.000 0.933 235 L HN 0.598 nan 8.230 nan 0.000 0.449 236 G N 0.138 108.949 108.800 0.018 0.000 2.137 236 G HA2 -0.232 3.729 3.960 0.000 0.000 0.237 236 G HA3 -0.232 3.729 3.960 0.000 0.000 0.237 236 G C 0.273 175.204 174.900 0.051 0.000 1.002 236 G CA 0.017 45.137 45.100 0.032 0.000 0.702 236 G HN 0.507 nan 8.290 nan 0.000 0.515 237 A N -0.159 122.693 122.820 0.054 0.000 2.354 237 A HA 0.723 5.043 4.320 0.000 0.000 0.269 237 A C 0.473 178.164 177.584 0.177 0.000 1.109 237 A CA 0.089 52.188 52.037 0.102 0.000 0.800 237 A CB 0.639 19.688 19.000 0.081 0.000 1.045 237 A HN 0.380 nan 8.150 nan 0.000 0.489 238 K N 1.364 121.874 120.400 0.184 0.000 2.259 238 K HA 0.320 4.641 4.320 0.000 0.000 0.249 238 K C -0.707 175.958 176.600 0.108 0.000 0.942 238 K CA -0.805 55.578 56.287 0.161 0.000 0.816 238 K CB 2.383 34.925 32.500 0.071 0.000 1.155 238 K HN 0.676 nan 8.250 nan 0.000 0.428 239 K N 3.053 123.414 120.400 -0.065 0.000 2.378 239 K HA 0.035 4.355 4.320 0.000 0.000 0.288 239 K C 0.239 176.735 176.600 -0.173 0.000 1.057 239 K CA -0.004 56.076 56.287 -0.345 0.000 0.971 239 K CB 0.590 32.763 32.500 -0.544 0.000 0.975 239 K HN 0.455 nan 8.250 nan 0.000 0.475 243 F N 0.029 119.940 119.950 -0.066 0.000 2.453 243 F HA 0.254 4.782 4.527 0.000 0.000 0.284 243 F C 0.567 176.314 175.800 -0.089 0.000 1.065 243 F CA -0.020 57.949 58.000 -0.052 0.000 1.411 243 F CB 0.346 39.345 39.000 -0.002 0.000 1.131 243 F HN -0.066 nan 8.300 nan 0.000 0.582 244 D N -1.749 118.695 120.400 0.073 0.000 2.450 244 D HA 0.205 4.845 4.640 0.000 0.000 0.238 244 D C -1.179 175.032 176.300 -0.149 0.000 1.020 244 D CA -0.507 53.464 54.000 -0.049 0.000 1.010 244 D CB 1.144 41.977 40.800 0.054 0.000 1.342 244 D HN -0.143 nan 8.370 nan 0.000 0.530 245 Y N 0.030 120.273 120.300 -0.096 0.000 2.309 245 Y HA 0.345 4.896 4.550 0.000 0.000 0.327 245 Y C 0.759 176.650 175.900 -0.014 0.000 1.172 245 Y CA -0.224 57.842 58.100 -0.057 0.000 1.280 245 Y CB 0.985 39.398 38.460 -0.079 0.000 1.234 245 Y HN 0.034 nan 8.280 nan 0.000 0.512 246 V N 1.160 121.175 119.914 0.167 0.000 3.130 246 V HA 0.882 5.002 4.120 0.000 0.000 0.310 246 V C -1.383 174.779 176.094 0.114 0.000 1.158 246 V CA -0.956 61.418 62.300 0.123 0.000 1.029 246 V CB 1.647 33.521 31.823 0.085 0.000 1.057 246 V HN 0.528 nan 8.190 nan 0.000 0.436 247 V N 0.673 120.644 119.914 0.095 0.000 3.078 247 V HA 0.556 4.676 4.120 0.000 0.000 0.311 247 V C -0.303 175.826 176.094 0.059 0.000 1.138 247 V CA -0.928 61.417 62.300 0.076 0.000 1.007 247 V CB 2.428 34.297 31.823 0.078 0.000 1.045 247 V HN 1.042 nan 8.190 nan 0.000 0.432 248 K N 2.266 122.694 120.400 0.046 0.000 2.412 248 K HA 0.145 4.465 4.320 0.000 0.000 0.281 248 K C 0.958 177.579 176.600 0.034 0.000 1.027 248 K CA -0.113 56.195 56.287 0.036 0.000 0.989 248 K CB 0.660 33.177 32.500 0.029 0.000 0.935 248 K HN 0.855 nan 8.250 nan 0.000 0.475 249 c N 2.344 120.964 118.600 0.033 0.000 2.413 249 c HA -0.153 4.417 4.570 0.000 0.000 0.277 249 c C 2.358 176.458 174.090 0.017 0.000 1.265 249 c CA 1.101 57.447 56.329 0.029 0.000 1.752 249 c CB -1.094 41.435 42.510 0.032 0.000 1.998 249 c HN 0.918 nan 8.230 nan 0.000 0.489 250 N N 1.579 120.288 118.700 0.015 0.000 2.289 250 N HA -0.168 4.572 4.740 0.000 0.000 0.184 250 N C 1.146 176.660 175.510 0.007 0.000 1.016 250 N CA 1.439 54.494 53.050 0.010 0.000 0.872 250 N CB -0.727 37.766 38.487 0.010 0.000 0.973 250 N HN 0.645 nan 8.380 nan 0.000 0.433 251 E N -0.066 120.140 120.200 0.011 0.000 2.442 251 E HA 0.082 4.432 4.350 0.000 0.000 0.195 251 E C 1.886 178.489 176.600 0.005 0.000 1.030 251 E CA 0.273 56.679 56.400 0.011 0.000 0.869 251 E CB -0.107 29.604 29.700 0.020 0.000 0.857 251 E HN 0.536 nan 8.360 nan 0.000 0.505 252 G N 2.866 111.664 108.800 -0.003 0.000 2.491 252 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 252 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 252 G C -0.777 174.087 174.900 -0.060 0.000 1.180 252 G CA 0.645 45.727 45.100 -0.031 0.000 0.774 252 G HN 0.243 nan 8.290 nan 0.000 0.562 253 P HA -0.079 nan 4.420 nan 0.000 0.219 253 P C 2.123 179.403 177.300 -0.032 0.000 1.146 253 P CA 2.037 65.108 63.100 -0.048 0.000 0.808 253 P CB -0.290 31.392 31.700 -0.030 0.000 0.779 254 T N -4.043 110.502 114.554 -0.015 0.000 3.085 254 T HA 0.044 4.395 4.350 0.000 0.000 0.263 254 T C 0.775 175.482 174.700 0.011 0.000 1.127 254 T CA 0.080 62.180 62.100 -0.001 0.000 1.103 254 T CB -0.898 67.974 68.868 0.005 0.000 0.921 254 T HN -0.056 nan 8.240 nan 0.000 0.510 255 L N 3.021 124.252 121.223 0.013 0.000 2.461 255 L HA 0.300 4.640 4.340 0.000 0.000 0.272 255 L C -1.628 175.294 176.870 0.085 0.000 1.197 255 L CA -1.940 52.937 54.840 0.062 0.000 0.836 255 L CB 0.210 42.328 42.059 0.099 0.000 1.105 255 L HN 0.171 nan 8.230 nan 0.000 0.477 256 P HA 0.118 nan 4.420 nan 0.000 0.274 256 P C -1.163 176.237 177.300 0.166 0.000 1.246 256 P CA -0.608 62.550 63.100 0.096 0.000 0.795 256 P CB 0.634 32.367 31.700 0.055 0.000 1.006 257 D N 0.266 120.732 120.400 0.110 0.000 2.372 257 D HA 0.267 4.907 4.640 0.000 0.000 0.243 257 D C 0.174 176.514 176.300 0.065 0.000 1.121 257 D CA 0.400 54.480 54.000 0.132 0.000 0.898 257 D CB 0.255 41.096 40.800 0.068 0.000 1.202 257 D HN 0.228 nan 8.370 nan 0.000 0.428 258 I N 1.150 121.752 120.570 0.053 0.000 2.389 258 I HA 0.180 4.350 4.170 0.000 0.000 0.288 258 I C -0.146 175.850 176.117 -0.201 0.000 0.999 258 I CA -0.440 60.756 61.300 -0.173 0.000 1.129 258 I CB 1.434 39.240 38.000 -0.323 0.000 1.288 258 I HN 0.009 nan 8.210 nan 0.000 0.444 259 S N 5.857 121.361 115.700 -0.328 0.000 2.473 259 S HA 0.622 5.093 4.470 0.000 0.000 0.307 259 S C -0.733 173.618 174.600 -0.415 0.000 1.094 259 S CA -0.452 57.621 58.200 -0.213 0.000 1.070 259 S CB 0.872 64.014 63.200 -0.097 0.000 1.019 259 S HN 0.267 nan 8.310 nan 0.000 0.480 260 F N 1.939 121.911 119.950 0.037 0.000 2.388 260 F HA 0.298 4.825 4.527 0.000 0.000 0.358 260 F C 0.555 176.391 175.800 0.061 0.000 1.122 260 F CA -0.741 57.241 58.000 -0.029 0.000 1.056 260 F CB 0.765 39.717 39.000 -0.081 0.000 1.155 260 F HN 0.629 nan 8.300 nan 0.000 0.461 261 H N 4.833 123.944 119.070 0.068 0.000 2.846 261 H HA 0.559 5.115 4.556 0.000 0.000 0.278 261 H C -1.093 174.295 175.328 0.100 0.000 1.117 261 H CA -0.274 55.815 56.048 0.068 0.000 1.406 261 H CB 0.384 30.145 29.762 -0.003 0.000 1.445 261 H HN 0.556 nan 8.280 nan 0.000 0.469 262 L N 4.259 125.704 121.223 0.371 0.000 2.376 262 L HA 0.332 4.672 4.340 0.000 0.000 0.275 262 L C 0.804 177.913 176.870 0.400 0.000 0.987 262 L CA -0.609 54.426 54.840 0.325 0.000 0.828 262 L CB 2.028 44.189 42.059 0.170 0.000 1.249 262 L HN 0.957 nan 8.230 nan 0.000 0.409 263 G N 1.895 110.898 108.800 0.337 0.000 2.356 263 G HA2 -0.076 3.884 3.960 0.000 0.000 0.296 263 G HA3 -0.076 3.884 3.960 0.000 0.000 0.296 263 G C 1.002 176.118 174.900 0.360 0.000 1.022 263 G CA 0.794 46.108 45.100 0.357 0.000 0.961 263 G HN 1.441 nan 8.290 nan 0.000 0.510 264 G N -1.652 107.343 108.800 0.326 0.000 2.205 264 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 264 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 264 G C 0.463 175.309 174.900 -0.090 0.000 0.980 264 G CA 1.305 46.553 45.100 0.247 0.000 0.632 264 G HN 0.965 nan 8.290 nan 0.000 0.533 265 K N 0.102 120.373 120.400 -0.215 0.000 2.166 265 K HA 0.577 4.897 4.320 0.000 0.000 0.245 265 K C -0.796 175.478 176.600 -0.544 0.000 0.967 265 K CA -0.788 55.230 56.287 -0.447 0.000 0.863 265 K CB 1.521 33.676 32.500 -0.574 0.000 1.107 265 K HN 0.064 nan 8.250 nan 0.000 0.436 266 E N 1.333 121.192 120.200 -0.569 0.000 2.134 266 E HA 0.190 4.540 4.350 0.000 0.000 0.278 266 E C -1.638 174.690 176.600 -0.454 0.000 0.959 266 E CA -0.362 55.795 56.400 -0.405 0.000 0.783 266 E CB 0.570 30.094 29.700 -0.294 0.000 1.095 266 E HN 0.274 nan 8.360 nan 0.000 0.399 267 Y N 2.495 122.743 120.300 -0.087 0.000 2.504 267 Y HA 0.297 4.847 4.550 0.000 0.000 0.339 267 Y C 0.029 176.068 175.900 0.233 0.000 0.974 267 Y CA -0.609 57.430 58.100 -0.101 0.000 1.232 267 Y CB 1.320 39.587 38.460 -0.321 0.000 1.108 267 Y HN 0.277 nan 8.280 nan 0.000 0.509 268 T N 5.315 120.069 114.554 0.333 0.000 2.799 268 T HA 0.524 4.875 4.350 0.000 0.000 0.286 268 T C -0.204 174.684 174.700 0.314 0.000 0.973 268 T CA -0.587 61.676 62.100 0.273 0.000 1.035 268 T CB 0.506 69.446 68.868 0.119 0.000 0.932 268 T HN 0.363 nan 8.240 nan 0.000 0.469 269 L N 3.737 125.147 121.223 0.313 0.000 2.313 269 L HA 0.477 4.817 4.340 0.000 0.000 0.283 269 L C 1.139 178.172 176.870 0.273 0.000 1.013 269 L CA -0.993 54.017 54.840 0.284 0.000 0.816 269 L CB 1.735 44.049 42.059 0.426 0.000 1.236 269 L HN 0.742 nan 8.230 nan 0.000 0.419 270 T N -1.891 112.749 114.554 0.144 0.000 2.847 270 T HA 0.123 4.474 4.350 0.000 0.000 0.279 270 T C 1.317 175.951 174.700 -0.110 0.000 0.984 270 T CA -0.122 62.017 62.100 0.065 0.000 0.988 270 T CB 1.389 70.250 68.868 -0.013 0.000 1.040 270 T HN 0.673 nan 8.240 nan 0.000 0.528 271 S N 0.631 116.141 115.700 -0.316 0.000 2.400 271 S HA -0.122 4.348 4.470 0.000 0.000 0.232 271 S C 2.374 176.612 174.600 -0.603 0.000 1.025 271 S CA 0.752 58.443 58.200 -0.848 0.000 0.993 271 S CB -1.263 61.674 63.200 -0.438 0.000 0.808 271 S HN 1.049 nan 8.310 nan 0.000 0.478 272 A N 2.158 124.804 122.820 -0.290 0.000 2.019 272 A HA -0.114 4.206 4.320 0.000 0.000 0.219 272 A C 1.889 179.374 177.584 -0.164 0.000 1.164 272 A CA 1.594 53.522 52.037 -0.181 0.000 0.644 272 A CB -0.582 18.355 19.000 -0.104 0.000 0.805 272 A HN 0.542 nan 8.150 nan 0.000 0.449 273 D N -1.695 118.614 120.400 -0.151 0.000 2.249 273 D HA -0.036 4.605 4.640 0.000 0.000 0.205 273 D C 1.287 177.581 176.300 -0.009 0.000 0.962 273 D CA 1.508 55.474 54.000 -0.057 0.000 0.860 273 D CB -0.126 40.682 40.800 0.014 0.000 0.955 273 D HN 0.839 nan 8.370 nan 0.000 0.505 274 Y N -1.137 119.134 120.300 -0.049 0.000 2.500 274 Y HA 0.426 4.977 4.550 0.001 0.000 0.246 274 Y C 0.084 175.898 175.900 -0.142 0.000 1.146 274 Y CA -0.570 57.489 58.100 -0.068 0.000 1.230 274 Y CB 0.117 38.603 38.460 0.043 0.000 1.214 274 Y HN -0.367 nan 8.280 nan 0.000 0.526 275 V N 2.148 121.893 119.914 -0.282 0.000 2.435 275 V HA 0.205 4.325 4.120 0.000 0.000 0.290 275 V C -0.757 175.258 176.094 -0.132 0.000 1.030 275 V CA -0.713 61.492 62.300 -0.157 0.000 0.881 275 V CB 0.806 32.529 31.823 -0.167 0.000 0.983 275 V HN 0.093 nan 8.190 nan 0.000 0.445 276 F N 3.203 123.197 119.950 0.074 0.000 2.600 276 F HA 0.251 4.778 4.527 0.000 0.000 0.345 276 F C 1.049 176.869 175.800 0.034 0.000 1.271 276 F CA -0.192 57.847 58.000 0.066 0.000 1.138 276 F CB 0.240 39.296 39.000 0.092 0.000 1.449 276 F HN 0.489 nan 8.300 nan 0.000 0.645 277 Q N 2.525 122.416 119.800 0.152 0.000 3.184 277 Q HA 0.044 4.384 4.340 0.000 0.000 0.288 277 Q C 1.331 177.381 176.000 0.085 0.000 1.412 277 Q CA 0.159 56.011 55.803 0.083 0.000 0.991 277 Q CB -0.126 28.626 28.738 0.023 0.000 1.688 277 Q HN 0.430 nan 8.270 nan 0.000 0.554 278 E N 1.445 121.704 120.200 0.098 0.000 2.007 278 E HA -0.212 4.139 4.350 0.000 0.000 0.194 278 E C 0.547 177.172 176.600 0.041 0.000 0.999 278 E CA 0.988 57.426 56.400 0.063 0.000 0.811 278 E CB -0.046 29.685 29.700 0.051 0.000 0.762 278 E HN 0.479 nan 8.360 nan 0.000 0.450 279 K N 0.100 120.509 120.400 0.015 0.000 2.827 279 K HA -0.217 4.103 4.320 0.000 0.000 0.265 279 K C 0.232 176.843 176.600 0.018 0.000 0.996 279 K CA 1.219 57.515 56.287 0.015 0.000 0.795 279 K CB -0.401 32.107 32.500 0.012 0.000 1.237 279 K HN 0.022 nan 8.250 nan 0.000 0.440 280 K N 0.246 120.658 120.400 0.021 0.000 2.340 280 K HA 0.464 4.784 4.320 0.000 0.000 0.244 280 K C -0.279 176.340 176.600 0.032 0.000 0.973 280 K CA -0.756 55.547 56.287 0.026 0.000 0.828 280 K CB 1.698 34.213 32.500 0.026 0.000 1.226 280 K HN -0.075 nan 8.250 nan 0.000 0.437 281 L N 1.050 122.295 121.223 0.038 0.000 2.317 281 L HA 0.438 4.778 4.340 0.000 0.000 0.281 281 L C -0.552 176.356 176.870 0.063 0.000 1.024 281 L CA -0.894 53.975 54.840 0.049 0.000 0.810 281 L CB 1.660 43.747 42.059 0.047 0.000 1.240 281 L HN 0.475 nan 8.230 nan 0.000 0.427 282 c N 1.462 120.108 118.600 0.077 0.000 2.379 282 c HA 0.553 5.123 4.570 0.000 0.000 0.323 282 c C 0.790 174.963 174.090 0.138 0.000 1.262 282 c CA -0.680 55.712 56.329 0.105 0.000 1.581 282 c CB 1.406 43.971 42.510 0.092 0.000 2.221 282 c HN 0.856 nan 8.230 nan 0.000 0.497 283 T N 2.258 116.927 114.554 0.193 0.000 2.849 283 T HA 0.654 5.004 4.350 0.000 0.000 0.284 283 T C -0.404 174.476 174.700 0.300 0.000 1.004 283 T CA -0.466 61.777 62.100 0.237 0.000 1.021 283 T CB 0.545 69.568 68.868 0.258 0.000 1.013 283 T HN 0.517 nan 8.240 nan 0.000 0.527 284 L N 0.889 122.256 121.223 0.239 0.000 2.330 284 L HA 0.624 4.964 4.340 0.000 0.000 0.271 284 L C 0.932 177.912 176.870 0.184 0.000 1.013 284 L CA -1.488 53.466 54.840 0.190 0.000 0.816 284 L CB 1.667 43.830 42.059 0.174 0.000 1.287 284 L HN 0.918 nan 8.230 nan 0.000 0.435 285 A N 3.865 126.720 122.820 0.058 0.000 2.734 285 A HA 0.491 4.811 4.320 0.000 0.000 0.279 285 A C 0.118 177.889 177.584 0.312 0.000 1.386 285 A CA 0.065 52.204 52.037 0.169 0.000 0.987 285 A CB -0.847 18.049 19.000 -0.173 0.000 1.041 285 A HN 0.532 nan 8.150 nan 0.000 0.569 286 I N -0.114 120.576 120.570 0.201 0.000 2.499 286 I HA 0.412 4.583 4.170 0.000 0.000 0.288 286 I C -0.860 175.300 176.117 0.071 0.000 1.048 286 I CA -0.631 60.789 61.300 0.200 0.000 1.062 286 I CB 1.847 39.910 38.000 0.106 0.000 1.238 286 I HN 0.257 nan 8.210 nan 0.000 0.426 287 H N 3.123 122.221 119.070 0.047 0.000 2.865 287 H HA 0.722 5.278 4.556 0.000 0.000 0.372 287 H C -0.335 175.036 175.328 0.073 0.000 1.173 287 H CA -0.636 55.445 56.048 0.055 0.000 1.147 287 H CB 1.961 31.729 29.762 0.010 0.000 1.805 287 H HN 0.674 nan 8.280 nan 0.000 0.553 288 A N 2.044 124.977 122.820 0.189 0.000 2.363 288 A HA 0.531 4.851 4.320 0.000 0.000 0.270 288 A C -0.403 177.245 177.584 0.107 0.000 1.121 288 A CA -0.234 51.858 52.037 0.091 0.000 0.800 288 A CB -0.055 19.001 19.000 0.092 0.000 1.052 288 A HN 0.686 nan 8.150 nan 0.000 0.493 289 M N 2.919 122.545 119.600 0.044 0.000 2.182 289 M HA 0.214 4.694 4.480 0.000 0.000 0.266 289 M C -1.838 174.467 176.300 0.008 0.000 0.989 289 M CA -0.427 54.906 55.300 0.054 0.000 1.003 289 M CB 1.553 34.209 32.600 0.092 0.000 1.812 289 M HN 0.650 nan 8.290 nan 0.000 0.472 290 D N 6.460 126.869 120.400 0.015 0.000 2.422 290 D HA 0.328 4.968 4.640 0.000 0.000 0.227 290 D C -0.325 175.987 176.300 0.020 0.000 1.190 290 D CA 0.174 54.175 54.000 0.001 0.000 0.905 290 D CB 0.728 41.530 40.800 0.003 0.000 1.034 290 D HN 0.571 nan 8.370 nan 0.000 0.507 291 I N 4.823 125.405 120.570 0.019 0.000 2.352 291 I HA 0.148 4.318 4.170 0.000 0.000 0.290 291 I C -1.774 174.360 176.117 0.029 0.000 1.036 291 I CA -1.600 59.722 61.300 0.037 0.000 1.336 291 I CB 0.971 39.001 38.000 0.051 0.000 1.407 291 I HN 0.035 nan 8.210 nan 0.000 0.497 292 P HA 0.351 nan 4.420 nan 0.000 0.276 292 P C -2.671 174.643 177.300 0.022 0.000 1.261 292 P CA -1.898 61.215 63.100 0.023 0.000 0.800 292 P CB -0.138 31.575 31.700 0.021 0.000 1.066 293 P HA 0.094 nan 4.420 nan 0.000 0.270 293 P C -1.449 175.858 177.300 0.011 0.000 1.223 293 P CA -0.664 62.445 63.100 0.014 0.000 0.785 293 P CB -0.748 30.958 31.700 0.010 0.000 0.923 294 P HA -0.027 nan 4.420 nan 0.000 0.235 294 P C 0.930 178.238 177.300 0.013 0.000 1.177 294 P CA 1.018 64.122 63.100 0.006 0.000 0.785 294 P CB -0.103 31.595 31.700 -0.003 0.000 0.885 295 T N -0.581 113.986 114.554 0.021 0.000 2.708 295 T HA 0.026 4.377 4.350 0.000 0.000 0.266 295 T C 1.308 176.034 174.700 0.044 0.000 1.037 295 T CA 1.582 63.702 62.100 0.035 0.000 1.146 295 T CB -0.716 68.181 68.868 0.049 0.000 0.865 295 T HN 0.238 nan 8.240 nan 0.000 0.435 296 G N 1.348 110.172 108.800 0.040 0.000 2.552 296 G HA2 0.548 4.508 3.960 0.000 0.000 0.318 296 G HA3 0.548 4.508 3.960 0.000 0.000 0.318 296 G C -2.902 172.016 174.900 0.031 0.000 1.240 296 G CA -1.651 43.473 45.100 0.040 0.000 1.002 296 G HN 0.050 nan 8.290 nan 0.000 0.493 297 P HA 0.306 nan 4.420 nan 0.000 0.265 297 P C -0.498 176.832 177.300 0.049 0.000 1.193 297 P CA 0.402 63.515 63.100 0.022 0.000 0.765 297 P CB 1.053 32.760 31.700 0.013 0.000 0.823 298 T N 1.746 116.326 114.554 0.044 0.000 2.885 298 T HA 0.269 4.619 4.350 0.000 0.000 0.322 298 T C -1.232 173.530 174.700 0.102 0.000 1.387 298 T CA -0.434 61.737 62.100 0.118 0.000 1.041 298 T CB 0.466 69.405 68.868 0.117 0.000 1.287 298 T HN 0.176 nan 8.240 nan 0.000 0.491 299 W N 1.596 122.919 121.300 0.038 0.000 2.184 299 W HA 0.642 5.302 4.660 0.000 0.000 0.338 299 W C 0.322 176.849 176.519 0.013 0.000 1.257 299 W CA -0.305 57.062 57.345 0.036 0.000 1.243 299 W CB 0.568 30.048 29.460 0.034 0.000 1.122 299 W HN 0.781 nan 8.180 nan 0.000 0.585 300 A N 3.157 126.124 122.820 0.245 0.000 2.330 300 A HA 0.715 5.035 4.320 0.000 0.000 0.313 300 A C -1.375 176.260 177.584 0.085 0.000 1.124 300 A CA -0.800 51.322 52.037 0.141 0.000 0.774 300 A CB 0.570 19.647 19.000 0.129 0.000 1.198 300 A HN 0.644 nan 8.150 nan 0.000 0.465 301 L N 4.058 125.257 121.223 -0.039 0.000 2.314 301 L HA 0.464 4.804 4.340 0.000 0.000 0.275 301 L C 1.041 177.912 176.870 0.002 0.000 1.068 301 L CA -0.336 54.400 54.840 -0.173 0.000 0.894 301 L CB 0.778 42.457 42.059 -0.634 0.000 1.275 301 L HN 0.901 nan 8.230 nan 0.000 0.432 302 G N 0.947 109.802 108.800 0.092 0.000 2.714 302 G HA2 0.408 4.369 3.960 0.000 0.000 0.197 302 G HA3 0.408 4.369 3.960 0.000 0.000 0.197 302 G C 1.062 176.064 174.900 0.171 0.000 1.449 302 G CA 0.293 45.466 45.100 0.122 0.000 1.065 302 G HN 0.546 nan 8.290 nan 0.000 0.575 303 A N -1.145 121.793 122.820 0.196 0.000 1.948 303 A HA -0.068 4.252 4.320 0.000 0.000 0.220 303 A C 2.431 180.144 177.584 0.216 0.000 1.177 303 A CA 2.779 54.972 52.037 0.260 0.000 0.636 303 A CB -1.228 17.918 19.000 0.244 0.000 0.815 303 A HN 0.531 nan 8.150 nan 0.000 0.449 304 T N -1.166 113.522 114.554 0.223 0.000 2.720 304 T HA -0.165 4.185 4.350 0.000 0.000 0.268 304 T C 1.622 176.423 174.700 0.168 0.000 1.037 304 T CA 1.651 63.873 62.100 0.203 0.000 1.144 304 T CB -0.377 68.648 68.868 0.262 0.000 0.864 304 T HN 0.501 nan 8.240 nan 0.000 0.444 305 F N 1.047 121.013 119.950 0.027 0.000 2.163 305 F HA 0.122 4.649 4.527 0.000 0.000 0.297 305 F C 1.976 177.781 175.800 0.009 0.000 1.094 305 F CA 0.815 58.804 58.000 -0.018 0.000 1.290 305 F CB -0.203 38.696 39.000 -0.168 0.000 1.017 305 F HN 0.039 nan 8.300 nan 0.000 0.483 306 I N -0.037 120.607 120.570 0.123 0.000 2.361 306 I HA -0.277 3.893 4.170 0.000 0.000 0.251 306 I C 2.433 178.504 176.117 -0.077 0.000 1.133 306 I CA 1.048 62.345 61.300 -0.006 0.000 1.413 306 I CB -0.504 37.391 38.000 -0.176 0.000 1.073 306 I HN 0.057 nan 8.210 nan 0.000 0.424 307 R N 0.805 121.278 120.500 -0.045 0.000 2.091 307 R HA -0.236 4.104 4.340 0.000 0.000 0.238 307 R C 2.309 178.527 176.300 -0.137 0.000 1.136 307 R CA 1.701 57.763 56.100 -0.065 0.000 0.959 307 R CB -0.224 30.074 30.300 -0.003 0.000 0.856 307 R HN 0.267 nan 8.270 nan 0.000 0.437 308 K N -0.469 119.751 120.400 -0.301 0.000 2.098 308 K HA -0.012 4.308 4.320 0.000 0.000 0.203 308 K C -0.341 175.791 176.600 -0.780 0.000 1.051 308 K CA 0.815 56.732 56.287 -0.616 0.000 0.957 308 K CB 0.315 32.246 32.500 -0.949 0.000 0.738 308 K HN -0.102 nan 8.250 nan 0.000 0.447 309 F N 0.932 120.742 119.950 -0.232 0.000 2.382 309 F HA 0.220 4.747 4.527 0.001 0.000 0.361 309 F C -0.631 175.234 175.800 0.108 0.000 1.109 309 F CA -1.367 56.568 58.000 -0.108 0.000 1.031 309 F CB 0.490 39.239 39.000 -0.418 0.000 1.234 309 F HN -0.090 nan 8.300 nan 0.000 0.445 310 Y N 2.882 123.329 120.300 0.245 0.000 2.805 310 Y HA 0.155 4.705 4.550 0.000 0.000 0.331 310 Y C 0.267 176.332 175.900 0.276 0.000 1.241 310 Y CA 0.421 58.674 58.100 0.255 0.000 1.546 310 Y CB 0.257 38.878 38.460 0.269 0.000 1.248 310 Y HN 0.563 nan 8.280 nan 0.000 0.559 311 T N 7.236 121.759 114.554 -0.051 0.000 2.807 311 T HA 0.244 4.594 4.350 0.000 0.000 0.279 311 T C -0.960 173.452 174.700 -0.481 0.000 0.993 311 T CA -0.874 61.077 62.100 -0.250 0.000 0.970 311 T CB 1.117 69.768 68.868 -0.362 0.000 0.950 311 T HN 0.640 nan 8.240 nan 0.000 0.441 312 E N 2.553 122.331 120.200 -0.702 0.000 2.158 312 E HA 0.423 4.773 4.350 0.000 0.000 0.271 312 E C -1.309 174.695 176.600 -0.993 0.000 0.911 312 E CA -0.736 55.223 56.400 -0.734 0.000 0.767 312 E CB 0.721 29.872 29.700 -0.915 0.000 1.120 312 E HN 0.452 nan 8.360 nan 0.000 0.405 313 F N 3.236 122.631 119.950 -0.925 0.000 2.361 313 F HA 0.191 4.718 4.527 0.000 0.000 0.364 313 F C 0.298 175.595 175.800 -0.838 0.000 1.120 313 F CA -0.763 56.458 58.000 -1.297 0.000 1.102 313 F CB 0.978 38.514 39.000 -2.441 0.000 1.183 313 F HN 0.333 nan 8.300 nan 0.000 0.476 314 D N 3.582 123.886 120.400 -0.159 0.000 2.443 314 D HA 0.198 4.838 4.640 0.000 0.000 0.221 314 D C 1.138 177.606 176.300 0.280 0.000 1.097 314 D CA -0.203 53.813 54.000 0.025 0.000 0.865 314 D CB 0.686 41.456 40.800 -0.050 0.000 1.034 314 D HN 0.323 nan 8.370 nan 0.000 0.511 315 R N 2.820 123.504 120.500 0.307 0.000 2.119 315 R HA -0.051 4.289 4.340 0.000 0.000 0.222 315 R C 1.753 178.173 176.300 0.201 0.000 1.088 315 R CA 0.506 56.800 56.100 0.322 0.000 0.984 315 R CB -0.203 30.326 30.300 0.382 0.000 0.884 315 R HN 0.339 nan 8.270 nan 0.000 0.447 316 R N 1.483 122.070 120.500 0.145 0.000 2.083 316 R HA -0.102 4.239 4.340 0.000 0.000 0.237 316 R C 0.827 177.154 176.300 0.045 0.000 1.137 316 R CA 2.126 58.274 56.100 0.080 0.000 0.951 316 R CB -0.400 29.927 30.300 0.045 0.000 0.851 316 R HN 0.264 nan 8.270 nan 0.000 0.434 317 N N -0.038 118.677 118.700 0.024 0.000 2.205 317 N HA 0.127 4.867 4.740 0.000 0.000 0.201 317 N C -0.864 174.656 175.510 0.016 0.000 1.128 317 N CA -0.003 53.038 53.050 -0.014 0.000 0.867 317 N CB 0.468 38.897 38.487 -0.097 0.000 0.996 317 N HN 0.161 nan 8.380 nan 0.000 0.503 318 N N 1.553 120.303 118.700 0.083 0.000 2.667 318 N HA -0.180 4.560 4.740 0.000 0.000 0.263 318 N C -0.998 174.572 175.510 0.099 0.000 1.038 318 N CA 1.048 54.154 53.050 0.094 0.000 0.749 318 N CB -0.661 37.828 38.487 0.002 0.000 0.892 318 N HN 0.539 nan 8.380 nan 0.000 0.546 319 R N -1.164 119.441 120.500 0.175 0.000 2.752 319 R HA 0.770 5.110 4.340 0.000 0.000 0.271 319 R C -0.862 175.510 176.300 0.120 0.000 1.026 319 R CA -0.830 55.344 56.100 0.123 0.000 0.901 319 R CB 1.078 31.394 30.300 0.027 0.000 1.243 319 R HN 0.058 nan 8.270 nan 0.000 0.463 320 I N 0.645 121.184 120.570 -0.051 0.000 2.465 320 I HA 0.592 4.762 4.170 0.000 0.000 0.291 320 I C -0.105 175.653 176.117 -0.598 0.000 1.014 320 I CA -0.973 60.063 61.300 -0.440 0.000 1.093 320 I CB 2.415 40.068 38.000 -0.578 0.000 1.267 320 I HN 0.862 nan 8.210 nan 0.000 0.431 321 G N 5.261 113.570 108.800 -0.819 0.000 2.379 321 G HA2 0.727 4.687 3.960 0.000 0.000 0.327 321 G HA3 0.727 4.687 3.960 0.000 0.000 0.327 321 G C -1.303 173.125 174.900 -0.787 0.000 1.145 321 G CA -0.202 44.297 45.100 -1.000 0.000 0.905 321 G HN 0.287 nan 8.290 nan 0.000 0.466 322 F N 0.559 120.481 119.950 -0.048 0.000 2.532 322 F HA 0.793 5.320 4.527 0.000 0.000 0.321 322 F C 0.425 176.332 175.800 0.180 0.000 1.089 322 F CA -0.880 57.187 58.000 0.111 0.000 0.926 322 F CB 2.682 41.633 39.000 -0.081 0.000 1.168 322 F HN 0.705 nan 8.300 nan 0.000 0.459 323 A N 2.503 125.518 122.820 0.325 0.000 2.572 323 A HA 0.605 4.925 4.320 0.000 0.000 0.295 323 A C -1.531 176.223 177.584 0.284 0.000 1.072 323 A CA -0.787 51.277 52.037 0.046 0.000 0.691 323 A CB 1.498 20.089 19.000 -0.683 0.000 1.291 323 A HN 0.828 nan 8.150 nan 0.000 0.404 324 L N 2.119 123.486 121.223 0.240 0.000 2.534 324 L HA 0.327 4.667 4.340 0.000 0.000 0.271 324 L C 0.933 177.884 176.870 0.136 0.000 1.178 324 L CA -0.108 54.834 54.840 0.169 0.000 0.907 324 L CB 0.569 42.680 42.059 0.087 0.000 1.164 324 L HN 0.943 nan 8.230 nan 0.000 0.482 325 A N 6.782 129.680 122.820 0.129 0.000 2.386 325 A HA 0.565 4.886 4.320 0.000 0.000 0.248 325 A C 0.052 177.739 177.584 0.171 0.000 1.082 325 A CA -0.247 51.943 52.037 0.256 0.000 0.789 325 A CB 0.567 19.761 19.000 0.322 0.000 1.025 325 A HN 0.949 nan 8.150 nan 0.000 0.490 326 R N 0.000 120.626 120.500 0.209 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.176 56.100 0.127 0.000 0.921 326 R CB 0.000 30.304 30.300 0.007 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535