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 1cer_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGXVEVALI NDLTXDNKTL AHLLKYDSIY DATA SEQUENCE HRFPGEVAYD DQYLYVDGKA IRATAVKDPK EIPWAEAGVG VVIESTGVFT DATA SEQUENCE DADKAKAHLE GGAKKVIITA PKGEDITIVM GVNHEAYPSR HHIISNASCT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPXH KDLRRARAAA DATA SEQUENCE INIIPTTTGA AKATALVLPS LKGRFDGMAL RVPTATGSIS DITALLKREV DATA SEQUENCE TAEEVNAALK AAAEGPLKGI LAYTEDEIVL QDIVMDPHSS IVDAKLTKAL DATA SEQUENCE XGNMVKVFAW YDNEWGYANR VADLVELVLR KGV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 0.469 120.891 120.400 0.035 0.000 2.132 2 K HA 0.896 5.216 4.320 -0.000 0.000 0.241 2 K C -0.905 175.710 176.600 0.025 0.000 1.000 2 K CA -0.903 55.410 56.287 0.043 0.000 0.911 2 K CB 2.109 34.653 32.500 0.072 0.000 1.093 2 K HN 0.594 nan 8.250 nan 0.000 0.460 3 V N 0.616 120.549 119.914 0.032 0.000 2.532 3 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 3 V C 0.249 176.367 176.094 0.039 0.000 1.041 3 V CA -0.693 61.606 62.300 -0.002 0.000 0.926 3 V CB 1.574 33.402 31.823 0.007 0.000 0.992 3 V HN 0.926 nan 8.190 nan 0.000 0.457 4 G N 3.318 112.077 108.800 -0.067 0.000 2.524 4 G HA2 0.784 4.744 3.960 -0.000 0.000 0.310 4 G HA3 0.784 4.744 3.960 -0.000 0.000 0.310 4 G C -1.322 173.553 174.900 -0.041 0.000 1.279 4 G CA -0.603 44.529 45.100 0.055 0.000 0.974 4 G HN 0.579 nan 8.290 nan 0.000 0.484 5 I N 1.103 121.804 120.570 0.219 0.000 2.465 5 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 5 I C -0.830 175.471 176.117 0.307 0.000 1.014 5 I CA -0.913 60.505 61.300 0.196 0.000 1.093 5 I CB 2.416 40.577 38.000 0.267 0.000 1.267 5 I HN 0.434 nan 8.210 nan 0.000 0.431 6 N N 4.633 123.481 118.700 0.247 0.000 2.479 6 N HA 0.649 5.389 4.740 -0.000 0.000 0.261 6 N C -0.518 175.143 175.510 0.251 0.000 0.979 6 N CA -0.091 53.150 53.050 0.320 0.000 0.930 6 N CB 1.446 40.180 38.487 0.412 0.000 1.172 6 N HN 0.873 nan 8.380 nan 0.000 0.499 7 G N 2.757 111.703 108.800 0.242 0.000 3.017 7 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.680 7 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.680 7 G C -1.197 173.873 174.900 0.283 0.000 1.179 7 G CA -0.848 44.378 45.100 0.210 0.000 1.142 7 G HN 0.465 nan 8.290 nan 0.000 0.489 8 F N 3.769 123.754 119.950 0.058 0.000 2.461 8 F HA 0.586 5.113 4.527 -0.000 0.000 0.321 8 F C 1.007 176.835 175.800 0.047 0.000 1.203 8 F CA -0.022 58.004 58.000 0.044 0.000 1.238 8 F CB 0.222 39.224 39.000 0.004 0.000 1.528 8 F HN 0.639 nan 8.300 nan 0.000 0.554 9 G N 1.610 110.434 108.800 0.040 0.000 2.940 9 G HA2 0.204 4.164 3.960 -0.000 0.000 0.164 9 G HA3 0.204 4.164 3.960 -0.000 0.000 0.164 9 G C 0.946 175.818 174.900 -0.046 0.000 1.326 9 G CA -0.382 44.722 45.100 0.006 0.000 1.020 9 G HN 0.109 nan 8.290 nan 0.000 0.586 10 R N -0.523 119.987 120.500 0.016 0.000 2.082 10 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 10 R C 2.422 178.750 176.300 0.046 0.000 1.136 10 R CA 0.967 57.096 56.100 0.049 0.000 0.935 10 R CB -1.044 29.310 30.300 0.089 0.000 0.842 10 R HN 0.401 nan 8.270 nan 0.000 0.430 11 I N 0.054 120.655 120.570 0.053 0.000 2.315 11 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 11 I C 2.401 178.537 176.117 0.032 0.000 1.117 11 I CA 1.333 62.676 61.300 0.072 0.000 1.404 11 I CB -1.906 36.166 38.000 0.121 0.000 1.071 11 I HN 0.213 nan 8.210 nan 0.000 0.419 12 G N 1.296 110.107 108.800 0.019 0.000 2.469 12 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 12 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 12 G C 1.903 176.728 174.900 -0.125 0.000 1.150 12 G CA 0.506 45.618 45.100 0.020 0.000 0.763 12 G HN 0.345 nan 8.290 nan 0.000 0.561 13 R N -0.626 119.655 120.500 -0.365 0.000 2.075 13 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 13 R C 2.737 179.008 176.300 -0.048 0.000 1.114 13 R CA 1.045 56.848 56.100 -0.495 0.000 0.972 13 R CB -0.317 29.631 30.300 -0.587 0.000 0.869 13 R HN 0.231 nan 8.270 nan 0.000 0.437 14 Q N 0.624 120.402 119.800 -0.037 0.000 2.050 14 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 14 Q C 2.217 178.118 176.000 -0.166 0.000 0.980 14 Q CA 1.348 57.113 55.803 -0.064 0.000 0.840 14 Q CB -0.469 28.212 28.738 -0.095 0.000 0.898 14 Q HN 0.097 nan 8.270 nan 0.000 0.424 15 V N 0.486 120.335 119.914 -0.109 0.000 2.392 15 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 15 V C 1.905 177.970 176.094 -0.048 0.000 1.059 15 V CA 1.871 64.102 62.300 -0.116 0.000 1.051 15 V CB -0.660 31.144 31.823 -0.032 0.000 0.658 15 V HN 0.325 nan 8.190 nan 0.000 0.455 16 F N 1.367 121.320 119.950 0.006 0.000 2.075 16 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 16 F C 2.622 178.517 175.800 0.159 0.000 1.113 16 F CA 1.782 59.853 58.000 0.119 0.000 1.218 16 F CB -0.349 38.788 39.000 0.228 0.000 0.984 16 F HN -0.041 nan 8.300 nan 0.000 0.472 17 R N 0.295 120.849 120.500 0.090 0.000 2.117 17 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 17 R C 2.236 178.523 176.300 -0.020 0.000 1.143 17 R CA 2.057 58.241 56.100 0.140 0.000 0.968 17 R CB -0.701 29.763 30.300 0.272 0.000 0.863 17 R HN 0.403 nan 8.270 nan 0.000 0.444 18 I N 0.641 121.115 120.570 -0.161 0.000 2.162 18 I HA -0.258 3.911 4.170 -0.000 0.000 0.238 18 I C 2.367 178.371 176.117 -0.188 0.000 1.076 18 I CA 1.104 62.271 61.300 -0.222 0.000 1.353 18 I CB -0.293 37.455 38.000 -0.419 0.000 1.063 18 I HN 0.098 nan 8.210 nan 0.000 0.408 19 L N 0.129 121.229 121.223 -0.206 0.000 2.043 19 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 19 L C 2.773 179.529 176.870 -0.190 0.000 1.075 19 L CA 1.750 56.483 54.840 -0.178 0.000 0.752 19 L CB -0.892 41.078 42.059 -0.149 0.000 0.891 19 L HN 0.383 nan 8.230 nan 0.000 0.432 20 H N 0.079 118.922 119.070 -0.378 0.000 2.352 20 H HA -0.176 4.379 4.556 -0.000 0.000 0.299 20 H C 2.403 177.651 175.328 -0.133 0.000 1.097 20 H CA 1.978 57.838 56.048 -0.314 0.000 1.311 20 H CB 0.035 29.522 29.762 -0.459 0.000 1.377 20 H HN 0.397 nan 8.280 nan 0.000 0.504 21 S N -0.274 115.296 115.700 -0.217 0.000 2.436 21 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 21 S C 2.023 176.521 174.600 -0.170 0.000 1.014 21 S CA 0.487 58.566 58.200 -0.201 0.000 0.950 21 S CB -0.014 63.139 63.200 -0.078 0.000 0.784 21 S HN 0.415 nan 8.310 nan 0.000 0.504 22 R N 1.590 122.000 120.500 -0.150 0.000 2.235 22 R HA 0.269 4.609 4.340 -0.000 0.000 0.213 22 R C 1.328 177.558 176.300 -0.116 0.000 1.059 22 R CA 0.460 56.489 56.100 -0.118 0.000 0.997 22 R CB -0.586 29.647 30.300 -0.112 0.000 0.884 22 R HN 0.597 nan 8.270 nan 0.000 0.462 26 E N 1.912 122.122 120.200 0.016 0.000 2.115 26 E HA 0.669 5.019 4.350 -0.000 0.000 0.282 26 E C -0.839 175.816 176.600 0.092 0.000 0.987 26 E CA -0.378 56.059 56.400 0.062 0.000 0.797 26 E CB 1.771 31.507 29.700 0.061 0.000 1.086 26 E HN 0.748 nan 8.360 nan 0.000 0.397 27 V N 1.997 122.004 119.914 0.155 0.000 2.370 27 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 27 V C 1.185 177.399 176.094 0.201 0.000 1.029 27 V CA 0.369 62.793 62.300 0.208 0.000 0.870 27 V CB 0.891 32.935 31.823 0.368 0.000 0.984 27 V HN 0.984 nan 8.190 nan 0.000 0.451 28 A N 5.040 127.963 122.820 0.171 0.000 2.085 28 A HA 0.527 4.846 4.320 -0.000 0.000 0.208 28 A C 0.243 177.906 177.584 0.131 0.000 1.191 28 A CA 0.523 52.650 52.037 0.150 0.000 0.799 28 A CB 0.298 19.383 19.000 0.142 0.000 0.877 28 A HN 0.696 nan 8.150 nan 0.000 0.473 29 L N -0.877 120.449 121.223 0.172 0.000 2.466 29 L HA 0.720 5.060 4.340 -0.000 0.000 0.258 29 L C -1.713 175.236 176.870 0.132 0.000 0.973 29 L CA -0.571 54.327 54.840 0.098 0.000 0.826 29 L CB 1.726 43.823 42.059 0.064 0.000 1.372 29 L HN 0.132 nan 8.230 nan 0.000 0.409 30 I N 3.267 123.810 120.570 -0.044 0.000 2.533 30 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 30 I C -1.182 174.861 176.117 -0.124 0.000 1.056 30 I CA -0.613 60.632 61.300 -0.092 0.000 1.057 30 I CB 2.203 39.949 38.000 -0.423 0.000 1.240 30 I HN 0.751 nan 8.210 nan 0.000 0.423 31 N N 4.663 123.359 118.700 -0.007 0.000 2.346 31 N HA 0.422 5.162 4.740 -0.000 0.000 0.289 31 N C -1.510 174.027 175.510 0.043 0.000 1.027 31 N CA -0.326 52.710 53.050 -0.024 0.000 0.864 31 N CB 2.243 40.735 38.487 0.007 0.000 1.370 31 N HN 0.684 nan 8.380 nan 0.000 0.481 32 D N 2.106 122.512 120.400 0.011 0.000 3.096 32 D HA 0.382 5.022 4.640 -0.000 0.000 0.277 32 D C -0.605 175.720 176.300 0.042 0.000 1.256 32 D CA -0.273 53.765 54.000 0.063 0.000 1.044 32 D CB 0.932 41.774 40.800 0.070 0.000 1.318 32 D HN 0.444 nan 8.370 nan 0.000 0.622 33 L N 1.008 122.256 121.223 0.041 0.000 3.288 33 L HA 0.279 4.619 4.340 -0.000 0.000 0.293 33 L C 0.274 177.154 176.870 0.015 0.000 1.294 33 L CA -0.006 54.851 54.840 0.028 0.000 1.006 33 L CB 1.217 43.298 42.059 0.035 0.000 1.407 33 L HN 0.194 nan 8.230 nan 0.000 0.592 37 N N -0.289 118.388 118.700 -0.038 0.000 2.289 37 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 37 N C 1.377 176.731 175.510 -0.261 0.000 1.016 37 N CA 0.497 53.503 53.050 -0.072 0.000 0.872 37 N CB 0.114 38.642 38.487 0.068 0.000 0.973 37 N HN 0.365 nan 8.380 nan 0.000 0.433 38 K N 1.179 121.381 120.400 -0.330 0.000 2.057 38 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 38 K C 1.581 177.984 176.600 -0.329 0.000 1.050 38 K CA 1.210 57.091 56.287 -0.678 0.000 0.935 38 K CB 0.021 32.333 32.500 -0.313 0.000 0.715 38 K HN 0.036 nan 8.250 nan 0.000 0.439 39 T N 2.122 116.593 114.554 -0.137 0.000 2.770 39 T HA -0.033 4.316 4.350 -0.000 0.000 0.263 39 T C 1.876 176.587 174.700 0.018 0.000 1.039 39 T CA 0.965 63.054 62.100 -0.017 0.000 1.142 39 T CB -0.082 68.791 68.868 0.009 0.000 0.868 39 T HN 0.150 nan 8.240 nan 0.000 0.435 40 L N 0.829 122.038 121.223 -0.023 0.000 2.042 40 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 40 L C 2.965 179.852 176.870 0.028 0.000 1.076 40 L CA 1.472 56.331 54.840 0.031 0.000 0.749 40 L CB -0.650 41.325 42.059 -0.140 0.000 0.893 40 L HN 0.261 nan 8.230 nan 0.000 0.432 41 A N -1.261 121.496 122.820 -0.105 0.000 2.016 41 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 41 A C 2.033 179.611 177.584 -0.010 0.000 1.162 41 A CA 1.278 53.257 52.037 -0.096 0.000 0.662 41 A CB -0.599 18.302 19.000 -0.165 0.000 0.812 41 A HN 0.488 nan 8.150 nan 0.000 0.450 42 H N 0.246 119.279 119.070 -0.061 0.000 2.307 42 H HA 0.063 4.619 4.556 -0.000 0.000 0.303 42 H C 1.699 177.108 175.328 0.135 0.000 1.073 42 H CA 1.828 57.915 56.048 0.066 0.000 1.338 42 H CB -0.272 29.531 29.762 0.069 0.000 1.389 42 H HN 0.316 nan 8.280 nan 0.000 0.503 43 L N -0.215 121.044 121.223 0.060 0.000 2.127 43 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 43 L C 2.432 179.303 176.870 0.002 0.000 1.089 43 L CA 1.096 55.947 54.840 0.017 0.000 0.757 43 L CB -0.441 41.664 42.059 0.076 0.000 0.899 43 L HN 0.327 nan 8.230 nan 0.000 0.434 44 L N 0.274 121.506 121.223 0.015 0.000 2.156 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 44 L C 2.502 179.357 176.870 -0.026 0.000 1.095 44 L CA 1.688 56.523 54.840 -0.008 0.000 0.770 44 L CB -0.393 41.656 42.059 -0.017 0.000 0.914 44 L HN 0.096 nan 8.230 nan 0.000 0.439 45 K N -1.356 118.968 120.400 -0.127 0.000 2.103 45 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 45 K C -0.457 175.918 176.600 -0.376 0.000 1.052 45 K CA 0.932 57.062 56.287 -0.262 0.000 0.945 45 K CB -0.059 32.197 32.500 -0.406 0.000 0.722 45 K HN 0.285 nan 8.250 nan 0.000 0.443 46 Y N 0.915 121.170 120.300 -0.076 0.000 2.328 46 Y HA 0.309 4.859 4.550 -0.000 0.000 0.336 46 Y C -0.828 175.055 175.900 -0.028 0.000 0.960 46 Y CA -1.486 56.576 58.100 -0.063 0.000 1.134 46 Y CB 1.496 39.831 38.460 -0.209 0.000 1.166 46 Y HN -0.015 nan 8.280 nan 0.000 0.464 47 D N 1.131 121.646 120.400 0.192 0.000 2.505 47 D HA 0.228 4.867 4.640 -0.000 0.000 0.249 47 D C 0.153 176.500 176.300 0.079 0.000 1.082 47 D CA -0.193 53.883 54.000 0.128 0.000 0.839 47 D CB 2.166 43.065 40.800 0.165 0.000 1.317 47 D HN 0.531 nan 8.370 nan 0.000 0.497 48 S N 2.497 118.213 115.700 0.027 0.000 2.423 48 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 48 S C 1.758 176.234 174.600 -0.207 0.000 1.014 48 S CA 0.754 58.950 58.200 -0.008 0.000 0.965 48 S CB 0.202 63.406 63.200 0.006 0.000 0.785 48 S HN 0.541 nan 8.310 nan 0.000 0.495 49 I N -1.100 119.251 120.570 -0.365 0.000 2.729 49 I HA 0.084 4.254 4.170 -0.000 0.000 0.256 49 I C 1.011 176.521 176.117 -1.012 0.000 1.115 49 I CA 0.800 61.673 61.300 -0.712 0.000 1.446 49 I CB -0.059 37.439 38.000 -0.836 0.000 1.176 49 I HN 0.164 nan 8.210 nan 0.000 0.446 50 Y N -0.183 119.910 120.300 -0.345 0.000 2.457 50 Y HA 0.270 4.819 4.550 -0.000 0.000 0.263 50 Y C 0.617 176.397 175.900 -0.200 0.000 1.164 50 Y CA -0.609 57.300 58.100 -0.317 0.000 1.274 50 Y CB -1.203 37.146 38.460 -0.185 0.000 1.097 50 Y HN 0.148 nan 8.280 nan 0.000 0.523 51 H N -1.344 117.764 119.070 0.064 0.000 1.452 51 H HA -0.256 4.300 4.556 -0.000 0.000 0.090 51 H C 0.594 175.981 175.328 0.098 0.000 2.273 51 H CA -0.068 56.024 56.048 0.073 0.000 1.901 51 H CB -0.506 29.273 29.762 0.029 0.000 2.257 51 H HN 0.200 nan 8.280 nan 0.000 0.961 52 R N 0.827 121.473 120.500 0.243 0.000 2.523 52 R HA 0.020 4.360 4.340 -0.000 0.000 0.281 52 R C -0.314 176.053 176.300 0.111 0.000 0.969 52 R CA 0.154 56.325 56.100 0.118 0.000 1.093 52 R CB 0.025 30.375 30.300 0.084 0.000 0.917 52 R HN 0.293 nan 8.270 nan 0.000 0.408 53 F N 7.098 127.033 119.950 -0.025 0.000 2.572 53 F HA 0.153 4.680 4.527 -0.000 0.000 0.370 53 F C -1.496 174.324 175.800 0.032 0.000 1.103 53 F CA -1.806 56.209 58.000 0.024 0.000 1.286 53 F CB 0.742 39.745 39.000 0.005 0.000 1.105 53 F HN 0.449 nan 8.300 nan 0.000 0.583 54 P HA 0.367 nan 4.420 nan 0.000 0.225 54 P C -0.463 176.661 177.300 -0.293 0.000 1.830 54 P CA 0.107 62.987 63.100 -0.365 0.000 1.051 54 P CB 0.219 31.729 31.700 -0.317 0.000 1.929 55 G N 1.105 110.008 108.800 0.173 0.000 2.313 55 G HA2 0.172 4.132 3.960 -0.000 0.000 0.296 55 G HA3 0.172 4.132 3.960 -0.000 0.000 0.296 55 G C -1.773 173.395 174.900 0.448 0.000 1.356 55 G CA -0.606 44.750 45.100 0.428 0.000 0.833 55 G HN 0.070 nan 8.290 nan 0.000 0.552 56 E N -0.217 120.161 120.200 0.297 0.000 2.197 56 E HA 0.579 4.929 4.350 -0.000 0.000 0.281 56 E C -0.438 176.216 176.600 0.090 0.000 0.995 56 E CA -0.437 56.065 56.400 0.171 0.000 0.808 56 E CB 1.937 31.715 29.700 0.131 0.000 1.093 56 E HN 0.375 nan 8.360 nan 0.000 0.394 57 V N 1.675 121.610 119.914 0.034 0.000 2.495 57 V HA 0.840 4.960 4.120 -0.000 0.000 0.298 57 V C -0.004 176.155 176.094 0.109 0.000 1.031 57 V CA -0.567 61.721 62.300 -0.019 0.000 0.871 57 V CB 1.544 33.277 31.823 -0.151 0.000 0.988 57 V HN 0.816 nan 8.190 nan 0.000 0.432 58 A N 4.053 126.993 122.820 0.201 0.000 2.568 58 A HA 1.074 5.394 4.320 -0.000 0.000 0.291 58 A C -1.582 176.314 177.584 0.521 0.000 1.159 58 A CA -0.535 51.699 52.037 0.329 0.000 0.679 58 A CB 2.175 21.283 19.000 0.180 0.000 1.285 58 A HN 1.608 nan 8.150 nan 0.000 0.428 59 Y N -1.671 118.789 120.300 0.266 0.000 2.779 59 Y HA 0.723 5.273 4.550 -0.000 0.000 0.340 59 Y C -1.165 174.917 175.900 0.304 0.000 1.252 59 Y CA -0.798 57.488 58.100 0.310 0.000 1.072 59 Y CB 0.311 38.838 38.460 0.111 0.000 1.343 59 Y HN 0.981 nan 8.280 nan 0.000 0.450 60 D N -1.618 118.898 120.400 0.193 0.000 2.895 60 D HA 0.401 5.041 4.640 -0.000 0.000 0.320 60 D C 0.377 176.766 176.300 0.149 0.000 1.249 60 D CA 0.098 54.130 54.000 0.054 0.000 0.997 60 D CB 0.205 41.126 40.800 0.202 0.000 1.430 60 D HN 0.776 nan 8.370 nan 0.000 0.558 61 D N -1.577 118.884 120.400 0.102 0.000 2.312 61 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 61 D C 1.311 177.625 176.300 0.022 0.000 0.964 61 D CA 1.297 55.343 54.000 0.077 0.000 0.877 61 D CB -0.438 40.389 40.800 0.044 0.000 0.924 61 D HN 0.448 nan 8.370 nan 0.000 0.515 62 Q N -2.537 117.271 119.800 0.014 0.000 2.185 62 Q HA 0.296 4.636 4.340 -0.000 0.000 0.234 62 Q C -0.807 174.910 176.000 -0.472 0.000 0.819 62 Q CA -0.172 55.495 55.803 -0.226 0.000 0.961 62 Q CB 1.382 29.929 28.738 -0.318 0.000 1.140 62 Q HN 0.624 nan 8.270 nan 0.000 0.492 63 Y N -0.065 120.189 120.300 -0.076 0.000 2.609 63 Y HA 0.523 5.073 4.550 -0.000 0.000 0.342 63 Y C -0.818 174.894 175.900 -0.313 0.000 1.058 63 Y CA -1.006 56.929 58.100 -0.275 0.000 1.055 63 Y CB 1.774 39.912 38.460 -0.537 0.000 1.292 63 Y HN -0.127 nan 8.280 nan 0.000 0.476 64 L N 1.890 122.972 121.223 -0.235 0.000 2.329 64 L HA 0.470 4.810 4.340 -0.000 0.000 0.279 64 L C -1.580 175.045 176.870 -0.407 0.000 1.014 64 L CA -0.856 53.858 54.840 -0.211 0.000 0.814 64 L CB 1.349 43.255 42.059 -0.255 0.000 1.257 64 L HN 0.590 nan 8.230 nan 0.000 0.424 65 Y N 2.701 123.028 120.300 0.046 0.000 2.356 65 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 65 Y C -0.280 175.621 175.900 0.001 0.000 0.958 65 Y CA -0.723 57.395 58.100 0.030 0.000 1.196 65 Y CB 1.717 40.194 38.460 0.027 0.000 1.137 65 Y HN 0.096 nan 8.280 nan 0.000 0.485 66 V N 3.534 123.507 119.914 0.098 0.000 2.349 66 V HA 0.246 4.366 4.120 -0.000 0.000 0.284 66 V C -0.625 175.576 176.094 0.179 0.000 1.014 66 V CA -1.150 61.184 62.300 0.056 0.000 0.826 66 V CB 1.124 32.918 31.823 -0.048 0.000 1.009 66 V HN 0.818 nan 8.190 nan 0.000 0.431 67 D N 4.190 124.708 120.400 0.196 0.000 2.837 67 D HA -0.188 4.452 4.640 -0.000 0.000 0.230 67 D C 1.382 177.790 176.300 0.180 0.000 1.152 67 D CA 2.030 56.159 54.000 0.215 0.000 0.736 67 D CB -1.248 39.727 40.800 0.291 0.000 1.084 67 D HN 1.347 nan 8.370 nan 0.000 0.429 68 G N -2.064 106.841 108.800 0.176 0.000 2.299 68 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 68 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 68 G C 0.654 175.661 174.900 0.178 0.000 1.027 68 G CA 1.107 46.304 45.100 0.162 0.000 0.619 68 G HN 1.061 nan 8.290 nan 0.000 0.513 69 K N 0.238 120.741 120.400 0.172 0.000 2.202 69 K HA 0.885 5.205 4.320 -0.000 0.000 0.264 69 K C 0.300 176.950 176.600 0.084 0.000 1.010 69 K CA 0.756 57.125 56.287 0.137 0.000 0.940 69 K CB 0.871 33.472 32.500 0.168 0.000 0.983 69 K HN 2.006 nan 8.250 nan 0.000 0.475 70 A N 1.173 123.997 122.820 0.005 0.000 2.330 70 A HA 0.760 5.080 4.320 -0.000 0.000 0.327 70 A C -0.832 176.746 177.584 -0.011 0.000 1.155 70 A CA -0.579 51.360 52.037 -0.163 0.000 0.803 70 A CB 0.357 19.149 19.000 -0.346 0.000 1.208 70 A HN 0.663 nan 8.150 nan 0.000 0.477 71 I N 2.233 122.792 120.570 -0.018 0.000 2.436 71 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 71 I C 0.259 176.378 176.117 0.003 0.000 1.010 71 I CA -0.522 60.795 61.300 0.029 0.000 1.098 71 I CB 1.674 39.641 38.000 -0.055 0.000 1.266 71 I HN 0.524 nan 8.210 nan 0.000 0.434 72 R N 4.342 124.819 120.500 -0.037 0.000 2.421 72 R HA 0.542 4.881 4.340 -0.000 0.000 0.305 72 R C -0.619 175.514 176.300 -0.277 0.000 1.039 72 R CA -0.165 55.752 56.100 -0.305 0.000 1.003 72 R CB 0.641 30.790 30.300 -0.252 0.000 0.959 72 R HN 0.722 nan 8.270 nan 0.000 0.427 73 A N 3.433 126.057 122.820 -0.327 0.000 2.311 73 A HA 0.458 4.778 4.320 -0.000 0.000 0.306 73 A C 0.412 177.848 177.584 -0.246 0.000 1.189 73 A CA -0.564 51.304 52.037 -0.281 0.000 0.791 73 A CB 0.845 19.676 19.000 -0.281 0.000 1.172 73 A HN 0.785 nan 8.150 nan 0.000 0.481 74 T N -1.120 113.302 114.554 -0.221 0.000 2.849 74 T HA 0.798 5.148 4.350 -0.000 0.000 0.272 74 T C 0.336 174.958 174.700 -0.129 0.000 1.046 74 T CA -0.037 61.952 62.100 -0.185 0.000 0.983 74 T CB 1.468 70.207 68.868 -0.215 0.000 1.721 74 T HN 1.854 nan 8.240 nan 0.000 0.594 75 A N 0.167 122.926 122.820 -0.100 0.000 3.076 75 A HA 0.522 4.842 4.320 -0.000 0.000 0.192 75 A C -0.371 177.191 177.584 -0.037 0.000 1.076 75 A CA -0.563 51.441 52.037 -0.054 0.000 1.235 75 A CB -0.115 18.857 19.000 -0.046 0.000 1.249 75 A HN 0.670 nan 8.150 nan 0.000 0.622 76 V N 1.138 121.025 119.914 -0.046 0.000 2.408 76 V HA 0.461 4.581 4.120 -0.000 0.000 0.267 76 V C 1.615 177.726 176.094 0.028 0.000 1.047 76 V CA 0.596 62.877 62.300 -0.032 0.000 0.937 76 V CB 0.502 32.279 31.823 -0.078 0.000 0.999 76 V HN 0.645 nan 8.190 nan 0.000 0.472 77 K N 2.723 123.148 120.400 0.042 0.000 2.574 77 K HA -0.050 4.270 4.320 -0.000 0.000 0.193 77 K C 0.567 177.251 176.600 0.139 0.000 1.035 77 K CA 1.231 57.576 56.287 0.097 0.000 0.982 77 K CB -0.196 32.348 32.500 0.072 0.000 0.795 77 K HN 0.760 nan 8.250 nan 0.000 0.491 78 D N -1.176 119.261 120.400 0.061 0.000 2.696 78 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 78 D C -2.431 173.817 176.300 -0.086 0.000 1.188 78 D CA -2.110 51.882 54.000 -0.014 0.000 0.876 78 D CB 2.363 43.141 40.800 -0.036 0.000 1.334 78 D HN -0.161 nan 8.370 nan 0.000 0.540 79 P HA -0.156 nan 4.420 nan 0.000 0.217 79 P C 1.239 178.450 177.300 -0.148 0.000 1.148 79 P CA 1.937 64.886 63.100 -0.253 0.000 0.828 79 P CB 0.334 31.509 31.700 -0.875 0.000 0.783 80 K N 0.767 121.062 120.400 -0.174 0.000 2.009 80 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 80 K C 1.758 178.318 176.600 -0.067 0.000 1.049 80 K CA 1.806 58.033 56.287 -0.100 0.000 0.929 80 K CB -1.796 30.645 32.500 -0.097 0.000 0.714 80 K HN 0.390 nan 8.250 nan 0.000 0.440 81 E N -0.222 119.927 120.200 -0.084 0.000 2.463 81 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 81 E C -0.361 176.146 176.600 -0.155 0.000 1.083 81 E CA -0.339 56.005 56.400 -0.094 0.000 0.872 81 E CB -0.254 29.399 29.700 -0.078 0.000 0.966 81 E HN 0.582 nan 8.360 nan 0.000 0.491 82 I N 2.138 122.581 120.570 -0.211 0.000 2.352 82 I HA 0.091 4.260 4.170 -0.000 0.000 0.290 82 I C -1.946 173.806 176.117 -0.609 0.000 1.036 82 I CA -2.376 58.635 61.300 -0.483 0.000 1.336 82 I CB 1.009 38.632 38.000 -0.628 0.000 1.407 82 I HN -0.285 nan 8.210 nan 0.000 0.497 83 P HA -0.095 nan 4.420 nan 0.000 0.297 83 P C 0.369 177.517 177.300 -0.254 0.000 1.544 83 P CA 0.618 63.528 63.100 -0.317 0.000 0.798 83 P CB -0.266 31.268 31.700 -0.276 0.000 1.757 84 W N 0.806 122.117 121.300 0.018 0.000 2.311 84 W HA -0.270 4.390 4.660 -0.000 0.000 0.326 84 W C 2.557 179.085 176.519 0.015 0.000 1.239 84 W CA 0.859 58.217 57.345 0.022 0.000 1.258 84 W CB -1.068 28.417 29.460 0.041 0.000 1.165 84 W HN 0.055 nan 8.180 nan 0.000 0.466 85 A N 0.569 123.541 122.820 0.254 0.000 1.883 85 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 85 A C 1.706 179.348 177.584 0.097 0.000 1.186 85 A CA 2.062 54.187 52.037 0.147 0.000 0.624 85 A CB -1.004 18.057 19.000 0.102 0.000 0.822 85 A HN 0.451 nan 8.150 nan 0.000 0.444 86 E N -0.535 119.701 120.200 0.060 0.000 2.333 86 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 86 E C 1.881 178.507 176.600 0.042 0.000 1.007 86 E CA 0.732 57.151 56.400 0.032 0.000 0.845 86 E CB -0.203 29.494 29.700 -0.004 0.000 0.766 86 E HN 0.656 nan 8.360 nan 0.000 0.507 87 A N 0.065 122.927 122.820 0.069 0.000 2.169 87 A HA 0.319 4.639 4.320 -0.000 0.000 0.210 87 A C 1.746 179.396 177.584 0.110 0.000 1.168 87 A CA 0.758 52.847 52.037 0.086 0.000 0.813 87 A CB 0.243 19.301 19.000 0.097 0.000 0.861 87 A HN 0.293 nan 8.150 nan 0.000 0.481 88 G N -1.321 107.549 108.800 0.116 0.000 2.131 88 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 88 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 88 G C 0.052 175.017 174.900 0.108 0.000 0.990 88 G CA 0.010 45.168 45.100 0.098 0.000 0.671 88 G HN 0.762 nan 8.290 nan 0.000 0.521 89 V N 1.400 121.412 119.914 0.164 0.000 2.387 89 V HA 0.527 4.646 4.120 -0.000 0.000 0.260 89 V C 1.666 177.792 176.094 0.054 0.000 1.054 89 V CA 0.959 63.347 62.300 0.146 0.000 0.967 89 V CB 0.780 32.812 31.823 0.349 0.000 1.036 89 V HN 0.513 nan 8.190 nan 0.000 0.481 90 G N 4.259 113.061 108.800 0.003 0.000 2.545 90 G HA2 0.115 4.075 3.960 -0.000 0.000 0.212 90 G HA3 0.115 4.075 3.960 -0.000 0.000 0.212 90 G C 0.415 175.261 174.900 -0.089 0.000 1.144 90 G CA 0.257 45.343 45.100 -0.024 0.000 0.813 90 G HN 0.530 nan 8.290 nan 0.000 0.531 91 V N 1.508 121.349 119.914 -0.122 0.000 2.378 91 V HA 0.465 4.585 4.120 -0.000 0.000 0.288 91 V C -0.621 175.289 176.094 -0.308 0.000 1.016 91 V CA -0.856 61.342 62.300 -0.171 0.000 0.840 91 V CB 1.796 33.557 31.823 -0.105 0.000 0.994 91 V HN -0.079 nan 8.190 nan 0.000 0.431 92 V N 6.557 126.205 119.914 -0.442 0.000 2.328 92 V HA 0.437 4.556 4.120 -0.000 0.000 0.278 92 V C 0.084 175.931 176.094 -0.413 0.000 1.021 92 V CA -0.330 61.557 62.300 -0.688 0.000 0.838 92 V CB 1.465 32.622 31.823 -1.110 0.000 0.999 92 V HN 0.705 nan 8.190 nan 0.000 0.447 93 I N 4.306 124.716 120.570 -0.267 0.000 2.441 93 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 93 I C 0.319 176.374 176.117 -0.104 0.000 1.049 93 I CA 0.020 61.244 61.300 -0.126 0.000 1.381 93 I CB 1.190 39.166 38.000 -0.040 0.000 1.409 93 I HN 0.644 nan 8.210 nan 0.000 0.523 94 E N 5.075 125.247 120.200 -0.046 0.000 2.256 94 E HA 0.249 4.599 4.350 -0.000 0.000 0.243 94 E C -0.694 175.969 176.600 0.104 0.000 0.925 94 E CA -0.519 55.904 56.400 0.038 0.000 0.748 94 E CB 0.624 30.361 29.700 0.062 0.000 1.206 94 E HN 0.458 nan 8.360 nan 0.000 0.428 95 S N 2.071 117.841 115.700 0.116 0.000 2.573 95 S HA 0.011 4.481 4.470 -0.000 0.000 0.244 95 S C 1.284 175.938 174.600 0.090 0.000 0.984 95 S CA 0.175 58.438 58.200 0.105 0.000 1.001 95 S CB 0.012 63.280 63.200 0.113 0.000 0.788 95 S HN 0.641 nan 8.310 nan 0.000 0.456 96 T N -1.120 113.489 114.554 0.091 0.000 2.942 96 T HA 0.283 4.633 4.350 -0.000 0.000 0.265 96 T C 1.879 176.537 174.700 -0.070 0.000 1.062 96 T CA 1.107 63.212 62.100 0.009 0.000 1.139 96 T CB -0.508 68.318 68.868 -0.069 0.000 0.883 96 T HN 0.764 nan 8.240 nan 0.000 0.468 97 G N 0.448 109.207 108.800 -0.068 0.000 2.195 97 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 97 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 97 G C 0.906 175.712 174.900 -0.158 0.000 0.984 97 G CA 0.552 45.604 45.100 -0.079 0.000 0.633 97 G HN 1.469 nan 8.290 nan 0.000 0.525 98 V N -3.228 116.469 119.914 -0.362 0.000 3.528 98 V HA 0.667 4.787 4.120 -0.000 0.000 0.294 98 V C 0.726 176.515 176.094 -0.507 0.000 1.404 98 V CA 0.179 62.180 62.300 -0.499 0.000 1.065 98 V CB -0.332 31.080 31.823 -0.685 0.000 0.904 98 V HN 0.316 nan 8.190 nan 0.000 0.435 99 F N 2.036 122.030 119.950 0.073 0.000 2.627 99 F HA 0.452 4.979 4.527 -0.000 0.000 0.329 99 F C 1.569 177.414 175.800 0.075 0.000 1.378 99 F CA -0.437 57.610 58.000 0.078 0.000 1.134 99 F CB 0.086 39.157 39.000 0.119 0.000 1.229 99 F HN 0.155 nan 8.300 nan 0.000 0.537 100 T N -4.751 109.903 114.554 0.167 0.000 3.057 100 T HA 0.153 4.503 4.350 -0.000 0.000 0.254 100 T C 0.633 175.396 174.700 0.105 0.000 1.094 100 T CA 0.646 62.815 62.100 0.115 0.000 1.088 100 T CB -0.735 68.169 68.868 0.061 0.000 0.934 100 T HN 0.322 nan 8.240 nan 0.000 0.497 101 D N 0.803 121.272 120.400 0.114 0.000 2.348 101 D HA 0.665 5.305 4.640 -0.000 0.000 0.253 101 D C 1.325 177.683 176.300 0.097 0.000 1.161 101 D CA -0.026 54.027 54.000 0.088 0.000 0.876 101 D CB 0.538 41.386 40.800 0.080 0.000 1.160 101 D HN 0.431 nan 8.370 nan 0.000 0.459 102 A N 1.555 124.421 122.820 0.077 0.000 2.216 102 A HA -0.002 4.317 4.320 -0.000 0.000 0.214 102 A C 1.599 179.219 177.584 0.059 0.000 1.160 102 A CA 1.344 53.427 52.037 0.076 0.000 0.725 102 A CB -0.057 18.983 19.000 0.067 0.000 0.784 102 A HN 0.679 nan 8.150 nan 0.000 0.472 103 D N 0.206 120.636 120.400 0.051 0.000 2.084 103 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 103 D C 1.873 178.178 176.300 0.008 0.000 0.985 103 D CA 1.360 55.379 54.000 0.030 0.000 0.826 103 D CB -0.197 40.621 40.800 0.031 0.000 0.978 103 D HN 0.424 nan 8.370 nan 0.000 0.456 104 K N 0.421 120.837 120.400 0.027 0.000 2.148 104 K HA 0.039 4.359 4.320 -0.000 0.000 0.204 104 K C 1.965 178.495 176.600 -0.117 0.000 1.050 104 K CA 0.976 57.242 56.287 -0.035 0.000 0.942 104 K CB 0.006 32.574 32.500 0.113 0.000 0.724 104 K HN 0.014 nan 8.250 nan 0.000 0.446 105 A N 1.485 124.326 122.820 0.034 0.000 2.014 105 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 105 A C 2.237 179.842 177.584 0.036 0.000 1.163 105 A CA 1.878 53.969 52.037 0.090 0.000 0.652 105 A CB -0.672 18.439 19.000 0.185 0.000 0.808 105 A HN 0.309 nan 8.150 nan 0.000 0.449 106 K N -0.282 120.123 120.400 0.007 0.000 2.160 106 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 106 K C 2.220 178.798 176.600 -0.037 0.000 1.047 106 K CA 1.920 58.214 56.287 0.012 0.000 0.930 106 K CB -1.494 31.013 32.500 0.013 0.000 0.720 106 K HN 1.008 nan 8.250 nan 0.000 0.450 107 A N 0.745 123.478 122.820 -0.145 0.000 2.084 107 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 107 A C 2.093 179.567 177.584 -0.184 0.000 1.161 107 A CA 1.580 53.492 52.037 -0.209 0.000 0.653 107 A CB -0.726 18.062 19.000 -0.354 0.000 0.802 107 A HN 0.774 nan 8.150 nan 0.000 0.457 108 H N -0.712 118.375 119.070 0.029 0.000 2.470 108 H HA 0.083 4.639 4.556 -0.000 0.000 0.289 108 H C 1.965 177.345 175.328 0.087 0.000 1.033 108 H CA 1.159 57.275 56.048 0.113 0.000 1.331 108 H CB -0.138 29.598 29.762 -0.044 0.000 1.414 108 H HN 0.466 nan 8.280 nan 0.000 0.545 109 L N 1.116 122.412 121.223 0.121 0.000 2.017 109 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 109 L C 2.228 179.139 176.870 0.069 0.000 1.073 109 L CA 1.484 56.366 54.840 0.071 0.000 0.745 109 L CB -0.301 41.781 42.059 0.038 0.000 0.894 109 L HN 0.328 nan 8.230 nan 0.000 0.432 110 E N 0.183 120.414 120.200 0.052 0.000 2.416 110 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 110 E C 1.465 178.107 176.600 0.069 0.000 1.091 110 E CA 0.647 57.071 56.400 0.041 0.000 0.889 110 E CB 0.078 29.784 29.700 0.010 0.000 1.015 110 E HN 0.428 nan 8.360 nan 0.000 0.479 111 G N 0.506 109.396 108.800 0.149 0.000 2.921 111 G HA2 0.274 4.234 3.960 -0.000 0.000 0.213 111 G HA3 0.274 4.234 3.960 -0.000 0.000 0.213 111 G C 1.074 176.111 174.900 0.228 0.000 1.143 111 G CA 0.111 45.337 45.100 0.211 0.000 0.764 111 G HN 0.505 nan 8.290 nan 0.000 0.542 112 G N -1.213 107.698 108.800 0.185 0.000 2.192 112 G HA2 0.193 4.153 3.960 -0.000 0.000 0.193 112 G HA3 0.193 4.153 3.960 -0.000 0.000 0.193 112 G C 0.459 175.440 174.900 0.136 0.000 0.999 112 G CA 0.119 45.305 45.100 0.142 0.000 0.659 112 G HN 1.205 nan 8.290 nan 0.000 0.503 113 A N 0.092 122.996 122.820 0.140 0.000 2.371 113 A HA 0.729 5.049 4.320 -0.000 0.000 0.257 113 A C 1.206 178.782 177.584 -0.015 0.000 1.089 113 A CA 0.818 52.857 52.037 0.003 0.000 0.794 113 A CB 0.496 19.392 19.000 -0.173 0.000 1.029 113 A HN 0.280 nan 8.150 nan 0.000 0.488 114 K N 0.249 120.624 120.400 -0.041 0.000 2.202 114 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 114 K C -0.222 176.367 176.600 -0.019 0.000 1.051 114 K CA 0.762 57.025 56.287 -0.040 0.000 0.977 114 K CB 0.134 32.620 32.500 -0.023 0.000 0.792 114 K HN 0.472 nan 8.250 nan 0.000 0.469 115 K N 1.444 121.832 120.400 -0.021 0.000 2.482 115 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 115 K C -1.049 175.517 176.600 -0.057 0.000 0.936 115 K CA -0.558 55.742 56.287 0.022 0.000 0.791 115 K CB 2.690 35.209 32.500 0.031 0.000 1.213 115 K HN -0.226 nan 8.250 nan 0.000 0.428 116 V N 4.092 123.998 119.914 -0.012 0.000 2.483 116 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 116 V C 0.154 176.225 176.094 -0.038 0.000 1.035 116 V CA -0.789 61.477 62.300 -0.056 0.000 0.896 116 V CB 1.626 33.468 31.823 0.032 0.000 0.986 116 V HN 0.603 nan 8.190 nan 0.000 0.447 117 I N 5.725 126.252 120.570 -0.072 0.000 2.502 117 I HA 0.382 4.552 4.170 -0.000 0.000 0.276 117 I C -0.288 175.822 176.117 -0.012 0.000 1.057 117 I CA -0.244 61.022 61.300 -0.056 0.000 1.163 117 I CB 1.093 39.036 38.000 -0.095 0.000 1.288 117 I HN 0.471 nan 8.210 nan 0.000 0.479 118 I N 5.118 125.704 120.570 0.026 0.000 2.494 118 I HA -0.033 4.137 4.170 -0.000 0.000 0.289 118 I C 1.363 177.529 176.117 0.081 0.000 1.106 118 I CA 0.204 61.544 61.300 0.066 0.000 1.369 118 I CB 0.647 38.695 38.000 0.081 0.000 1.410 118 I HN 0.573 nan 8.210 nan 0.000 0.523 119 T N 3.378 117.999 114.554 0.111 0.000 3.792 119 T HA 0.591 4.941 4.350 -0.000 0.000 0.233 119 T C 0.118 174.923 174.700 0.176 0.000 0.860 119 T CA -0.250 61.979 62.100 0.216 0.000 0.915 119 T CB -0.398 68.621 68.868 0.253 0.000 1.216 119 T HN 0.734 nan 8.240 nan 0.000 0.664 120 A N 1.103 123.995 122.820 0.121 0.000 2.515 120 A HA 0.762 5.082 4.320 -0.000 0.000 0.292 120 A C -3.159 174.456 177.584 0.051 0.000 1.065 120 A CA -1.616 50.448 52.037 0.044 0.000 0.641 120 A CB 0.318 19.322 19.000 0.007 0.000 1.306 120 A HN 0.277 nan 8.150 nan 0.000 0.441 121 P HA 0.548 nan 4.420 nan 0.000 0.275 121 P C -0.973 176.344 177.300 0.029 0.000 1.266 121 P CA -0.154 62.961 63.100 0.024 0.000 0.793 121 P CB 0.501 32.203 31.700 0.005 0.000 1.074 122 K N -0.486 119.939 120.400 0.041 0.000 2.588 122 K HA 0.497 4.817 4.320 -0.000 0.000 0.250 122 K C 0.010 176.633 176.600 0.039 0.000 0.972 122 K CA -0.194 56.115 56.287 0.035 0.000 0.821 122 K CB 0.457 32.979 32.500 0.036 0.000 1.249 122 K HN 0.647 nan 8.250 nan 0.000 0.442 123 G N 2.964 111.784 108.800 0.034 0.000 2.198 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 123 G C 0.062 174.987 174.900 0.043 0.000 1.025 123 G CA 0.865 45.987 45.100 0.037 0.000 0.769 123 G HN 0.687 nan 8.290 nan 0.000 0.507 124 E N -0.202 120.023 120.200 0.040 0.000 2.405 124 E HA 0.283 4.633 4.350 -0.000 0.000 0.253 124 E C 0.495 177.121 176.600 0.043 0.000 1.257 124 E CA 0.067 56.493 56.400 0.043 0.000 0.960 124 E CB 0.533 30.252 29.700 0.033 0.000 1.077 124 E HN 0.041 nan 8.360 nan 0.000 0.512 125 D N -0.225 120.205 120.400 0.050 0.000 2.137 125 D HA 0.235 4.875 4.640 -0.000 0.000 0.202 125 D C 0.332 176.652 176.300 0.033 0.000 0.970 125 D CA 0.834 54.882 54.000 0.080 0.000 0.837 125 D CB 0.337 41.211 40.800 0.124 0.000 0.981 125 D HN 0.406 nan 8.370 nan 0.000 0.475 126 I N -0.715 119.821 120.570 -0.056 0.000 2.842 126 I HA 0.141 4.311 4.170 -0.000 0.000 0.297 126 I C -1.438 174.623 176.117 -0.094 0.000 1.380 126 I CA -0.321 60.894 61.300 -0.143 0.000 1.018 126 I CB 2.311 40.051 38.000 -0.434 0.000 1.311 126 I HN -0.306 nan 8.210 nan 0.000 0.439 127 T N 7.061 121.574 114.554 -0.067 0.000 2.794 127 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 127 T C -0.434 174.236 174.700 -0.049 0.000 0.987 127 T CA -0.196 61.880 62.100 -0.041 0.000 0.993 127 T CB 0.898 69.758 68.868 -0.014 0.000 0.939 127 T HN 0.281 nan 8.240 nan 0.000 0.449 128 I N 2.669 123.208 120.570 -0.052 0.000 2.646 128 I HA 0.594 4.764 4.170 -0.000 0.000 0.299 128 I C -0.880 175.216 176.117 -0.034 0.000 1.036 128 I CA -1.023 60.251 61.300 -0.044 0.000 1.074 128 I CB 2.285 40.238 38.000 -0.077 0.000 1.258 128 I HN 0.247 nan 8.210 nan 0.000 0.430 129 V N 6.290 126.195 119.914 -0.015 0.000 2.488 129 V HA 0.303 4.423 4.120 -0.000 0.000 0.293 129 V C -0.025 176.048 176.094 -0.036 0.000 1.027 129 V CA -0.707 61.577 62.300 -0.026 0.000 0.862 129 V CB 1.726 33.548 31.823 -0.001 0.000 1.008 129 V HN 0.590 nan 8.190 nan 0.000 0.428 130 M N 3.680 123.217 119.600 -0.104 0.000 2.303 130 M HA 0.271 4.751 4.480 -0.000 0.000 0.350 130 M C 1.406 177.566 176.300 -0.234 0.000 1.518 130 M CA 1.478 56.648 55.300 -0.217 0.000 1.070 130 M CB -0.320 32.132 32.600 -0.246 0.000 1.910 130 M HN 1.038 nan 8.290 nan 0.000 0.458 131 G N 2.621 111.204 108.800 -0.362 0.000 2.339 131 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 131 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 131 G C 0.573 175.497 174.900 0.041 0.000 1.015 131 G CA 0.128 45.127 45.100 -0.169 0.000 0.635 131 G HN 0.495 nan 8.290 nan 0.000 0.499 132 V N 1.857 121.812 119.914 0.069 0.000 2.484 132 V HA 0.194 4.314 4.120 -0.000 0.000 0.236 132 V C 1.586 177.756 176.094 0.126 0.000 1.062 132 V CA 2.019 64.371 62.300 0.086 0.000 1.081 132 V CB -0.034 31.817 31.823 0.046 0.000 0.751 132 V HN 0.737 nan 8.190 nan 0.000 0.484 133 N N 0.074 118.851 118.700 0.129 0.000 2.433 133 N HA -0.020 4.720 4.740 -0.000 0.000 0.270 133 N C 1.177 176.742 175.510 0.092 0.000 1.354 133 N CA -0.107 52.993 53.050 0.083 0.000 0.889 133 N CB -0.539 37.971 38.487 0.038 0.000 1.285 133 N HN 0.691 nan 8.380 nan 0.000 0.503 134 H N -0.957 118.110 119.070 -0.005 0.000 2.521 134 H HA 0.043 4.599 4.556 -0.000 0.000 0.286 134 H C 1.146 176.503 175.328 0.048 0.000 1.034 134 H CA 1.484 57.533 56.048 0.001 0.000 1.278 134 H CB -0.599 29.152 29.762 -0.019 0.000 1.386 134 H HN 0.473 nan 8.280 nan 0.000 0.567 135 E N 1.553 121.508 120.200 -0.408 0.000 2.482 135 E HA 0.320 4.670 4.350 -0.000 0.000 0.196 135 E C 2.263 178.819 176.600 -0.074 0.000 1.047 135 E CA 0.670 56.901 56.400 -0.282 0.000 0.869 135 E CB -0.479 29.049 29.700 -0.285 0.000 0.836 135 E HN 0.762 nan 8.360 nan 0.000 0.520 136 A N -0.506 122.301 122.820 -0.021 0.000 2.119 136 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 136 A C 1.263 178.917 177.584 0.116 0.000 1.153 136 A CA 0.528 52.585 52.037 0.033 0.000 0.692 136 A CB -0.443 18.565 19.000 0.014 0.000 0.799 136 A HN 0.604 nan 8.150 nan 0.000 0.458 137 Y N 0.962 121.253 120.300 -0.015 0.000 2.223 137 Y HA 0.348 4.898 4.550 -0.000 0.000 0.352 137 Y C -1.429 174.569 175.900 0.163 0.000 1.293 137 Y CA -0.759 57.379 58.100 0.064 0.000 1.601 137 Y CB 0.710 39.176 38.460 0.010 0.000 1.407 137 Y HN 0.104 nan 8.280 nan 0.000 0.639 138 P HA 0.261 nan 4.420 nan 0.000 0.422 138 P C 0.403 177.626 177.300 -0.127 0.000 1.240 138 P CA 0.879 63.716 63.100 -0.439 0.000 1.578 138 P CB 0.752 32.282 31.700 -0.283 0.000 1.537 139 S N 0.909 116.504 115.700 -0.175 0.000 2.377 139 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 139 S C 2.252 176.801 174.600 -0.084 0.000 1.030 139 S CA 1.869 60.022 58.200 -0.077 0.000 0.970 139 S CB -0.548 62.590 63.200 -0.103 0.000 0.830 139 S HN 0.169 nan 8.310 nan 0.000 0.473 140 R N 0.395 120.704 120.500 -0.318 0.000 2.344 140 R HA 0.327 4.667 4.340 -0.000 0.000 0.209 140 R C 0.205 176.127 176.300 -0.630 0.000 0.886 140 R CA 0.269 56.121 56.100 -0.412 0.000 1.040 140 R CB -0.787 29.261 30.300 -0.419 0.000 1.114 140 R HN 0.743 nan 8.270 nan 0.000 0.547 141 H N 0.353 119.170 119.070 -0.421 0.000 2.640 141 H HA 0.414 4.970 4.556 -0.000 0.000 0.297 141 H C 0.002 175.134 175.328 -0.327 0.000 1.073 141 H CA -0.793 55.084 56.048 -0.286 0.000 1.305 141 H CB 1.096 30.910 29.762 0.086 0.000 1.404 141 H HN 0.353 nan 8.280 nan 0.000 0.459 142 H N 2.386 121.594 119.070 0.231 0.000 2.545 142 H HA 0.201 4.757 4.556 -0.000 0.000 0.251 142 H C 0.361 175.746 175.328 0.096 0.000 0.934 142 H CA 0.199 56.335 56.048 0.146 0.000 1.116 142 H CB 1.025 30.841 29.762 0.090 0.000 1.439 142 H HN 0.433 nan 8.280 nan 0.000 0.445 143 I N 3.127 123.789 120.570 0.153 0.000 2.307 143 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 143 I C -0.483 175.665 176.117 0.051 0.000 1.054 143 I CA -0.173 61.186 61.300 0.099 0.000 1.218 143 I CB 0.580 38.641 38.000 0.101 0.000 1.398 143 I HN -0.094 nan 8.210 nan 0.000 0.475 144 I N 4.753 125.330 120.570 0.012 0.000 2.412 144 I HA 0.281 4.451 4.170 -0.000 0.000 0.296 144 I C 0.411 176.511 176.117 -0.029 0.000 0.987 144 I CA -0.263 61.013 61.300 -0.039 0.000 1.180 144 I CB 1.863 39.796 38.000 -0.112 0.000 1.340 144 I HN 0.443 nan 8.210 nan 0.000 0.455 145 S N 3.413 119.098 115.700 -0.024 0.000 2.525 145 S HA 0.312 4.782 4.470 -0.000 0.000 0.290 145 S C 0.233 174.827 174.600 -0.009 0.000 1.152 145 S CA -0.548 57.654 58.200 0.004 0.000 1.072 145 S CB 1.029 64.241 63.200 0.020 0.000 1.027 145 S HN 0.663 nan 8.310 nan 0.000 0.500 146 N N 2.737 121.452 118.700 0.024 0.000 2.238 146 N HA 0.430 5.170 4.740 -0.000 0.000 0.222 146 N C 0.191 175.756 175.510 0.092 0.000 1.133 146 N CA 0.645 53.697 53.050 0.002 0.000 0.854 146 N CB 0.024 38.468 38.487 -0.071 0.000 1.041 146 N HN 1.035 nan 8.380 nan 0.000 0.510 147 A N -0.770 122.110 122.820 0.099 0.000 6.643 147 A HA -0.111 4.209 4.320 -0.000 0.000 0.230 147 A C 0.334 178.022 177.584 0.174 0.000 2.273 147 A CA 0.369 52.467 52.037 0.103 0.000 0.690 147 A CB -2.055 16.990 19.000 0.074 0.000 0.908 147 A HN 0.823 nan 8.150 nan 0.000 0.366 148 S N -1.054 114.698 115.700 0.086 0.000 2.669 148 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 148 S C 1.641 176.275 174.600 0.057 0.000 1.225 148 S CA 0.119 58.322 58.200 0.005 0.000 0.991 148 S CB 0.697 63.876 63.200 -0.036 0.000 0.987 148 S HN 2.363 nan 8.310 nan 0.000 0.552 149 C N -0.156 119.099 119.300 -0.076 0.000 2.429 149 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 149 C C 2.575 177.568 174.990 0.005 0.000 1.262 149 C CA 1.169 60.246 59.018 0.099 0.000 1.733 149 C CB -2.329 25.516 27.740 0.174 0.000 2.010 149 C HN 0.903 nan 8.230 nan 0.000 0.483 150 T N 1.354 115.904 114.554 -0.006 0.000 2.708 150 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 150 T C 1.876 176.474 174.700 -0.169 0.000 1.037 150 T CA 2.434 64.439 62.100 -0.157 0.000 1.146 150 T CB -0.775 68.092 68.868 -0.001 0.000 0.865 150 T HN 0.679 nan 8.240 nan 0.000 0.435 151 T N 2.345 116.855 114.554 -0.072 0.000 2.849 151 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 151 T C 1.837 176.522 174.700 -0.026 0.000 1.066 151 T CA 0.801 62.878 62.100 -0.038 0.000 1.130 151 T CB -0.286 68.576 68.868 -0.011 0.000 0.864 151 T HN 0.413 nan 8.240 nan 0.000 0.481 152 N N 0.791 119.473 118.700 -0.029 0.000 2.409 152 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 152 N C 2.124 177.585 175.510 -0.081 0.000 1.032 152 N CA 1.111 54.150 53.050 -0.019 0.000 0.898 152 N CB 0.039 38.549 38.487 0.039 0.000 0.971 152 N HN 0.511 nan 8.380 nan 0.000 0.441 153 S N 0.459 116.017 115.700 -0.236 0.000 2.425 153 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 153 S C 2.068 176.621 174.600 -0.078 0.000 1.024 153 S CA 0.092 58.145 58.200 -0.246 0.000 0.951 153 S CB -0.294 62.497 63.200 -0.682 0.000 0.796 153 S HN 0.130 nan 8.310 nan 0.000 0.498 154 L N 1.604 122.799 121.223 -0.047 0.000 2.023 154 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 154 L C 3.287 180.211 176.870 0.091 0.000 1.073 154 L CA 1.089 55.977 54.840 0.080 0.000 0.745 154 L CB -1.117 41.045 42.059 0.172 0.000 0.900 154 L HN 0.425 nan 8.230 nan 0.000 0.435 155 A N 0.795 123.659 122.820 0.073 0.000 1.903 155 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 155 A C 0.006 177.613 177.584 0.039 0.000 1.191 155 A CA 2.298 54.373 52.037 0.063 0.000 0.638 155 A CB -2.003 17.026 19.000 0.048 0.000 0.823 155 A HN 0.307 nan 8.150 nan 0.000 0.451 156 P HA -0.051 nan 4.420 nan 0.000 0.218 156 P C 1.514 178.832 177.300 0.029 0.000 1.149 156 P CA 1.045 64.162 63.100 0.029 0.000 0.817 156 P CB -0.040 31.683 31.700 0.037 0.000 0.785 157 V N -0.966 118.971 119.914 0.039 0.000 2.407 157 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 157 V C 2.344 178.443 176.094 0.008 0.000 1.041 157 V CA 1.489 63.812 62.300 0.038 0.000 1.040 157 V CB -0.995 30.860 31.823 0.054 0.000 0.671 157 V HN 0.072 nan 8.190 nan 0.000 0.455 158 M N 0.005 119.603 119.600 -0.003 0.000 2.213 158 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 158 M C 2.177 178.449 176.300 -0.046 0.000 1.062 158 M CA 1.694 56.958 55.300 -0.059 0.000 1.105 158 M CB -1.051 31.495 32.600 -0.090 0.000 1.385 158 M HN 0.362 nan 8.290 nan 0.000 0.417 159 K N 0.518 120.906 120.400 -0.020 0.000 2.025 159 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 159 K C 1.859 178.430 176.600 -0.049 0.000 1.049 159 K CA 1.236 57.508 56.287 -0.026 0.000 0.933 159 K CB 0.059 32.555 32.500 -0.007 0.000 0.714 159 K HN 0.099 nan 8.250 nan 0.000 0.438 160 V N 2.110 121.995 119.914 -0.048 0.000 2.287 160 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 160 V C 2.392 178.404 176.094 -0.136 0.000 1.053 160 V CA 1.719 63.966 62.300 -0.089 0.000 1.027 160 V CB -0.384 31.402 31.823 -0.062 0.000 0.646 160 V HN 0.341 nan 8.190 nan 0.000 0.447 161 L N -0.117 121.066 121.223 -0.066 0.000 2.046 161 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 161 L C 2.641 179.487 176.870 -0.041 0.000 1.077 161 L CA 2.059 56.890 54.840 -0.015 0.000 0.747 161 L CB -0.660 41.429 42.059 0.050 0.000 0.896 161 L HN 0.402 nan 8.230 nan 0.000 0.432 162 E N 0.671 120.837 120.200 -0.056 0.000 2.153 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 162 E C 1.911 178.473 176.600 -0.064 0.000 0.988 162 E CA 1.372 57.744 56.400 -0.048 0.000 0.811 162 E CB 0.055 29.726 29.700 -0.049 0.000 0.746 162 E HN 0.466 nan 8.360 nan 0.000 0.466 163 E N -0.533 119.606 120.200 -0.103 0.000 2.170 163 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 163 E C 1.892 178.386 176.600 -0.176 0.000 0.981 163 E CA 0.714 57.046 56.400 -0.114 0.000 0.830 163 E CB 0.025 29.664 29.700 -0.102 0.000 0.775 163 E HN 0.370 nan 8.360 nan 0.000 0.470 164 A N 0.339 122.954 122.820 -0.342 0.000 1.911 164 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 164 A C 1.384 178.703 177.584 -0.443 0.000 1.189 164 A CA 0.769 52.462 52.037 -0.573 0.000 0.639 164 A CB -0.030 18.263 19.000 -1.179 0.000 0.839 164 A HN 0.147 nan 8.150 nan 0.000 0.449 165 F N -1.087 118.849 119.950 -0.023 0.000 2.752 165 F HA 0.462 4.989 4.527 -0.000 0.000 0.310 165 F C 1.204 176.987 175.800 -0.028 0.000 1.097 165 F CA -0.256 57.730 58.000 -0.024 0.000 1.238 165 F CB -0.284 38.701 39.000 -0.025 0.000 1.061 165 F HN 0.341 nan 8.300 nan 0.000 0.591 166 G N 1.542 110.407 108.800 0.109 0.000 2.999 166 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 166 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 166 G C -1.216 173.712 174.900 0.046 0.000 1.057 166 G CA -0.695 44.437 45.100 0.053 0.000 0.784 166 G HN 0.134 nan 8.290 nan 0.000 0.575 167 V N 3.091 123.005 119.914 -0.001 0.000 2.555 167 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 167 V C 1.086 177.159 176.094 -0.035 0.000 1.038 167 V CA -0.125 62.156 62.300 -0.031 0.000 0.887 167 V CB 1.793 33.561 31.823 -0.093 0.000 0.991 167 V HN 0.961 nan 8.190 nan 0.000 0.434 168 E N 2.387 122.567 120.200 -0.034 0.000 2.206 168 E HA 0.245 4.595 4.350 -0.000 0.000 0.195 168 E C 0.163 176.748 176.600 -0.026 0.000 0.935 168 E CA 0.506 56.892 56.400 -0.023 0.000 0.875 168 E CB 0.680 30.371 29.700 -0.014 0.000 0.841 168 E HN 0.601 nan 8.360 nan 0.000 0.477 169 K N -1.103 119.275 120.400 -0.037 0.000 2.548 169 K HA 0.682 5.002 4.320 -0.000 0.000 0.282 169 K C -1.697 174.872 176.600 -0.051 0.000 1.006 169 K CA -0.601 55.673 56.287 -0.020 0.000 0.892 169 K CB 2.441 34.942 32.500 0.002 0.000 1.499 169 K HN 0.026 nan 8.250 nan 0.000 0.433 170 A N 1.385 124.202 122.820 -0.005 0.000 2.594 170 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 170 A C -1.961 175.757 177.584 0.224 0.000 1.056 170 A CA -0.664 51.367 52.037 -0.011 0.000 0.693 170 A CB 1.140 19.930 19.000 -0.351 0.000 1.278 170 A HN 0.485 nan 8.150 nan 0.000 0.408 171 L N 1.175 122.513 121.223 0.192 0.000 2.371 171 L HA 0.891 5.231 4.340 -0.000 0.000 0.262 171 L C -0.565 176.420 176.870 0.192 0.000 1.006 171 L CA -0.938 54.017 54.840 0.192 0.000 0.818 171 L CB 2.362 44.468 42.059 0.078 0.000 1.354 171 L HN 1.032 nan 8.230 nan 0.000 0.415 172 M N -0.100 119.574 119.600 0.123 0.000 2.578 172 M HA 0.684 5.164 4.480 -0.000 0.000 0.276 172 M C -1.276 175.023 176.300 -0.001 0.000 1.245 172 M CA -0.276 55.064 55.300 0.067 0.000 0.871 172 M CB 2.194 34.878 32.600 0.140 0.000 1.722 172 M HN 0.217 nan 8.290 nan 0.000 0.473 173 T N 0.808 115.355 114.554 -0.011 0.000 2.861 173 T HA 0.684 5.034 4.350 -0.000 0.000 0.287 173 T C -1.228 173.488 174.700 0.027 0.000 1.003 173 T CA -0.585 61.514 62.100 -0.002 0.000 0.977 173 T CB 1.817 70.682 68.868 -0.005 0.000 0.996 173 T HN 0.842 nan 8.240 nan 0.000 0.448 174 T N 2.383 116.974 114.554 0.061 0.000 2.797 174 T HA 0.569 4.918 4.350 -0.000 0.000 0.279 174 T C -0.646 174.128 174.700 0.124 0.000 0.991 174 T CA -0.482 61.700 62.100 0.137 0.000 0.979 174 T CB 0.478 69.499 68.868 0.254 0.000 0.943 174 T HN 0.320 nan 8.240 nan 0.000 0.444 175 V N 7.240 127.214 119.914 0.100 0.000 2.350 175 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 175 V C 0.080 176.225 176.094 0.084 0.000 1.028 175 V CA -0.716 61.629 62.300 0.074 0.000 0.860 175 V CB 0.734 32.576 31.823 0.033 0.000 0.990 175 V HN 0.825 nan 8.190 nan 0.000 0.453 176 H N 2.640 121.702 119.070 -0.013 0.000 2.572 176 H HA 0.472 5.028 4.556 -0.000 0.000 0.359 176 H C -0.121 175.169 175.328 -0.065 0.000 1.134 176 H CA -0.493 55.533 56.048 -0.037 0.000 1.187 176 H CB 2.312 32.085 29.762 0.018 0.000 1.597 176 H HN 0.631 nan 8.280 nan 0.000 0.524 177 S N 2.749 118.323 115.700 -0.210 0.000 2.580 177 S HA 0.026 4.496 4.470 -0.000 0.000 0.266 177 S C -0.389 174.176 174.600 -0.057 0.000 1.354 177 S CA -0.412 57.633 58.200 -0.258 0.000 1.008 177 S CB 0.031 63.018 63.200 -0.356 0.000 0.898 177 S HN 0.440 nan 8.310 nan 0.000 0.555 178 Y N -0.043 120.304 120.300 0.079 0.000 2.314 178 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 178 Y C 0.790 176.748 175.900 0.096 0.000 1.266 178 Y CA -1.125 57.028 58.100 0.089 0.000 1.391 178 Y CB -0.558 37.929 38.460 0.046 0.000 1.306 178 Y HN 0.644 nan 8.280 nan 0.000 0.558 179 T N -2.356 112.413 114.554 0.359 0.000 2.858 179 T HA 0.302 4.652 4.350 -0.000 0.000 0.285 179 T C 0.318 175.122 174.700 0.173 0.000 1.052 179 T CA -1.059 61.187 62.100 0.242 0.000 1.009 179 T CB 1.157 70.126 68.868 0.168 0.000 1.241 179 T HN 0.574 nan 8.240 nan 0.000 0.542 180 N N 1.290 120.063 118.700 0.121 0.000 2.609 180 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 180 N C 0.952 176.502 175.510 0.067 0.000 1.157 180 N CA 0.629 53.725 53.050 0.078 0.000 0.918 180 N CB -0.260 38.264 38.487 0.061 0.000 0.978 180 N HN 0.744 nan 8.380 nan 0.000 0.448 181 D N -1.161 119.290 120.400 0.084 0.000 2.340 181 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 181 D C 0.377 176.781 176.300 0.173 0.000 1.039 181 D CA 0.230 54.299 54.000 0.114 0.000 0.866 181 D CB 0.082 40.950 40.800 0.112 0.000 0.913 181 D HN 0.188 nan 8.370 nan 0.000 0.523 182 Q N -0.276 119.583 119.800 0.100 0.000 2.252 182 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 182 Q C -0.221 175.801 176.000 0.036 0.000 1.020 182 Q CA -0.976 54.863 55.803 0.059 0.000 0.913 182 Q CB 1.514 30.265 28.738 0.021 0.000 1.286 182 Q HN -0.123 nan 8.270 nan 0.000 0.480 183 R N 0.867 121.374 120.500 0.013 0.000 2.536 183 R HA 0.212 4.552 4.340 -0.000 0.000 0.279 183 R C 0.515 176.775 176.300 -0.067 0.000 1.001 183 R CA -0.447 55.650 56.100 -0.005 0.000 1.027 183 R CB 0.617 30.926 30.300 0.015 0.000 1.096 183 R HN 0.562 nan 8.270 nan 0.000 0.502 184 L N 1.051 122.229 121.223 -0.075 0.000 2.202 184 L HA 0.266 4.606 4.340 -0.000 0.000 0.205 184 L C 0.071 176.898 176.870 -0.072 0.000 1.083 184 L CA 1.597 56.372 54.840 -0.109 0.000 0.790 184 L CB 0.193 42.195 42.059 -0.094 0.000 0.942 184 L HN 0.433 nan 8.230 nan 0.000 0.452 185 L N -0.990 120.207 121.223 -0.042 0.000 2.327 185 L HA 0.368 4.708 4.340 -0.000 0.000 0.258 185 L C -0.791 176.069 176.870 -0.015 0.000 1.024 185 L CA -1.147 53.677 54.840 -0.027 0.000 0.825 185 L CB 1.477 43.523 42.059 -0.021 0.000 1.386 185 L HN -0.224 nan 8.230 nan 0.000 0.417 186 D N 2.365 122.759 120.400 -0.010 0.000 2.570 186 D HA 0.283 4.923 4.640 -0.000 0.000 0.243 186 D C -0.783 175.520 176.300 0.005 0.000 1.171 186 D CA 0.806 54.804 54.000 -0.003 0.000 0.879 186 D CB 0.375 41.174 40.800 -0.002 0.000 1.143 186 D HN 0.049 nan 8.370 nan 0.000 0.511 187 L N 4.384 125.617 121.223 0.017 0.000 2.545 187 L HA 0.347 4.687 4.340 -0.000 0.000 0.258 187 L C -2.334 174.567 176.870 0.051 0.000 0.942 187 L CA -1.731 53.125 54.840 0.026 0.000 0.855 187 L CB 2.187 44.260 42.059 0.022 0.000 1.374 187 L HN 0.138 nan 8.230 nan 0.000 0.411 191 K N 1.165 121.679 120.400 0.191 0.000 2.209 191 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 191 K C 0.536 177.261 176.600 0.208 0.000 1.048 191 K CA 1.946 58.326 56.287 0.155 0.000 0.940 191 K CB -0.092 32.446 32.500 0.062 0.000 0.729 191 K HN 0.488 nan 8.250 nan 0.000 0.451 192 D N -0.134 120.469 120.400 0.338 0.000 2.381 192 D HA 0.262 4.902 4.640 -0.000 0.000 0.235 192 D C 0.708 176.993 176.300 -0.026 0.000 1.068 192 D CA -0.693 53.342 54.000 0.058 0.000 0.832 192 D CB 1.101 41.857 40.800 -0.073 0.000 1.101 192 D HN 0.139 nan 8.370 nan 0.000 0.515 193 L N 3.295 124.514 121.223 -0.007 0.000 2.642 193 L HA -0.070 4.270 4.340 -0.000 0.000 0.236 193 L C 2.127 178.969 176.870 -0.048 0.000 1.169 193 L CA 0.488 55.319 54.840 -0.015 0.000 0.851 193 L CB -0.142 41.915 42.059 -0.002 0.000 0.968 193 L HN 0.235 nan 8.230 nan 0.000 0.453 194 R N -0.032 120.417 120.500 -0.084 0.000 2.074 194 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 194 R C 2.084 178.301 176.300 -0.138 0.000 1.137 194 R CA 0.475 56.524 56.100 -0.086 0.000 0.998 194 R CB -0.360 29.896 30.300 -0.074 0.000 0.895 194 R HN 0.266 nan 8.270 nan 0.000 0.442 195 R N 1.092 121.431 120.500 -0.268 0.000 2.285 195 R HA 0.066 4.406 4.340 -0.000 0.000 0.213 195 R C 1.733 177.833 176.300 -0.334 0.000 1.068 195 R CA 0.806 56.675 56.100 -0.385 0.000 1.004 195 R CB -0.131 29.754 30.300 -0.691 0.000 0.873 195 R HN 0.149 nan 8.270 nan 0.000 0.467 196 A N 1.115 123.802 122.820 -0.222 0.000 2.239 196 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 196 A C 0.362 177.931 177.584 -0.024 0.000 1.171 196 A CA 0.519 52.536 52.037 -0.033 0.000 0.768 196 A CB 0.001 19.013 19.000 0.020 0.000 0.790 196 A HN 0.021 nan 8.150 nan 0.000 0.478 197 R N -0.927 119.543 120.500 -0.050 0.000 2.668 197 R HA 0.546 4.885 4.340 -0.000 0.000 0.279 197 R C 0.100 176.383 176.300 -0.029 0.000 0.976 197 R CA -0.142 55.941 56.100 -0.029 0.000 0.978 197 R CB 0.515 30.799 30.300 -0.025 0.000 1.133 197 R HN 0.144 nan 8.270 nan 0.000 0.484 198 A N 1.791 124.597 122.820 -0.024 0.000 2.577 198 A HA 0.032 4.352 4.320 -0.000 0.000 0.289 198 A C 1.505 179.070 177.584 -0.033 0.000 1.337 198 A CA 0.893 52.911 52.037 -0.031 0.000 1.022 198 A CB -0.767 18.221 19.000 -0.020 0.000 0.960 198 A HN 0.836 nan 8.150 nan 0.000 0.570 199 A N 2.369 125.149 122.820 -0.067 0.000 2.084 199 A HA 0.080 4.400 4.320 -0.000 0.000 0.221 199 A C 2.048 179.634 177.584 0.003 0.000 1.161 199 A CA 2.064 54.068 52.037 -0.055 0.000 0.653 199 A CB -0.204 18.690 19.000 -0.177 0.000 0.802 199 A HN 1.732 nan 8.150 nan 0.000 0.457 200 A N -0.651 122.148 122.820 -0.036 0.000 2.348 200 A HA 0.438 4.758 4.320 -0.000 0.000 0.224 200 A C 1.312 178.940 177.584 0.074 0.000 1.227 200 A CA 0.545 52.622 52.037 0.066 0.000 0.885 200 A CB -0.249 18.763 19.000 0.020 0.000 0.933 200 A HN 0.943 nan 8.150 nan 0.000 0.506 201 I N -4.201 116.393 120.570 0.040 0.000 3.707 201 I HA 0.451 4.621 4.170 -0.000 0.000 0.330 201 I C -0.800 175.335 176.117 0.030 0.000 1.572 201 I CA -0.484 60.835 61.300 0.032 0.000 1.104 201 I CB 0.082 38.091 38.000 0.015 0.000 1.240 201 I HN -0.078 nan 8.210 nan 0.000 0.475 202 N N 1.224 119.950 118.700 0.043 0.000 2.610 202 N HA 0.587 5.327 4.740 -0.000 0.000 0.264 202 N C -1.429 174.108 175.510 0.046 0.000 1.348 202 N CA -0.461 52.609 53.050 0.035 0.000 0.819 202 N CB 3.122 41.622 38.487 0.022 0.000 1.521 202 N HN 0.062 nan 8.380 nan 0.000 0.497 203 I N 1.633 122.222 120.570 0.032 0.000 2.404 203 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 203 I C -0.504 175.628 176.117 0.024 0.000 0.992 203 I CA -0.508 60.812 61.300 0.033 0.000 1.149 203 I CB 1.391 39.406 38.000 0.025 0.000 1.315 203 I HN 0.289 nan 8.210 nan 0.000 0.446 204 I N 8.460 129.045 120.570 0.025 0.000 2.439 204 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 204 I C -2.481 173.635 176.117 -0.000 0.000 1.023 204 I CA -1.914 59.390 61.300 0.007 0.000 1.100 204 I CB 1.942 39.943 38.000 0.001 0.000 1.238 204 I HN 0.219 nan 8.210 nan 0.000 0.445 205 P HA 0.227 nan 4.420 nan 0.000 0.276 205 P C -0.529 176.756 177.300 -0.025 0.000 1.230 205 P CA -0.073 63.021 63.100 -0.011 0.000 0.776 205 P CB 1.130 32.824 31.700 -0.010 0.000 0.888 206 T N 0.601 115.137 114.554 -0.030 0.000 2.868 206 T HA 0.522 4.872 4.350 -0.000 0.000 0.306 206 T C -0.716 173.957 174.700 -0.045 0.000 1.224 206 T CA -0.482 61.591 62.100 -0.044 0.000 1.012 206 T CB 0.923 69.755 68.868 -0.059 0.000 1.221 206 T HN 0.417 nan 8.240 nan 0.000 0.499 207 T N 0.361 114.887 114.554 -0.046 0.000 2.882 207 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 207 T C -0.016 174.648 174.700 -0.060 0.000 1.014 207 T CA -0.221 61.851 62.100 -0.047 0.000 1.049 207 T CB 1.277 70.123 68.868 -0.037 0.000 1.001 207 T HN 0.692 nan 8.240 nan 0.000 0.525 208 T N -0.152 114.361 114.554 -0.068 0.000 2.868 208 T HA 0.635 4.985 4.350 -0.000 0.000 0.306 208 T C 0.535 175.180 174.700 -0.091 0.000 1.224 208 T CA -0.108 61.942 62.100 -0.083 0.000 1.012 208 T CB 1.246 70.056 68.868 -0.096 0.000 1.221 208 T HN 0.952 nan 8.240 nan 0.000 0.499 209 G N 0.410 109.155 108.800 -0.092 0.000 3.441 209 G HA2 0.477 4.437 3.960 -0.000 0.000 0.263 209 G HA3 0.477 4.437 3.960 -0.000 0.000 0.263 209 G C 1.364 176.193 174.900 -0.119 0.000 1.014 209 G CA 0.704 45.746 45.100 -0.096 0.000 0.833 209 G HN 0.943 nan 8.290 nan 0.000 0.514 210 A N 1.221 123.962 122.820 -0.131 0.000 1.917 210 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 210 A C 2.700 180.151 177.584 -0.222 0.000 1.182 210 A CA 2.454 54.410 52.037 -0.136 0.000 0.633 210 A CB -0.578 18.350 19.000 -0.120 0.000 0.819 210 A HN 0.777 nan 8.150 nan 0.000 0.448 211 A N -0.317 122.273 122.820 -0.382 0.000 1.835 211 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 211 A C 2.087 179.402 177.584 -0.448 0.000 1.199 211 A CA 1.888 53.447 52.037 -0.797 0.000 0.615 211 A CB -0.628 17.768 19.000 -1.007 0.000 0.838 211 A HN 0.492 nan 8.150 nan 0.000 0.444 212 K N -0.370 119.876 120.400 -0.258 0.000 2.059 212 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 212 K C 2.102 178.677 176.600 -0.043 0.000 1.050 212 K CA 1.478 57.707 56.287 -0.096 0.000 0.927 212 K CB -0.385 32.075 32.500 -0.067 0.000 0.714 212 K HN 0.474 nan 8.250 nan 0.000 0.447 213 A N 0.533 123.317 122.820 -0.060 0.000 2.125 213 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 213 A C 1.977 179.567 177.584 0.009 0.000 1.156 213 A CA 1.731 53.755 52.037 -0.022 0.000 0.671 213 A CB -0.656 18.326 19.000 -0.029 0.000 0.794 213 A HN 0.285 nan 8.150 nan 0.000 0.459 214 T N 0.221 114.791 114.554 0.026 0.000 2.915 214 T HA 0.020 4.370 4.350 -0.000 0.000 0.269 214 T C 2.047 176.815 174.700 0.114 0.000 1.071 214 T CA 1.104 63.268 62.100 0.106 0.000 1.132 214 T CB -0.280 68.744 68.868 0.260 0.000 0.878 214 T HN 0.598 nan 8.240 nan 0.000 0.479 215 A N 1.129 124.013 122.820 0.106 0.000 2.125 215 A HA 0.074 4.393 4.320 -0.000 0.000 0.219 215 A C 2.150 179.765 177.584 0.051 0.000 1.156 215 A CA 0.869 52.956 52.037 0.084 0.000 0.671 215 A CB -0.725 18.320 19.000 0.076 0.000 0.794 215 A HN 0.509 nan 8.150 nan 0.000 0.459 216 L N -0.494 120.752 121.223 0.039 0.000 2.217 216 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 216 L C 2.170 179.054 176.870 0.024 0.000 1.107 216 L CA 1.269 56.125 54.840 0.025 0.000 0.783 216 L CB -0.197 41.872 42.059 0.017 0.000 0.919 216 L HN 0.430 nan 8.230 nan 0.000 0.442 217 V N -4.504 115.429 119.914 0.032 0.000 3.661 217 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 217 V C 0.763 176.877 176.094 0.032 0.000 1.315 217 V CA -0.052 62.265 62.300 0.029 0.000 1.072 217 V CB 0.227 32.068 31.823 0.030 0.000 0.830 217 V HN 0.155 nan 8.190 nan 0.000 0.443 218 L N 1.288 122.535 121.223 0.040 0.000 2.490 218 L HA 0.438 4.778 4.340 -0.000 0.000 0.256 218 L C -2.058 174.834 176.870 0.037 0.000 1.089 218 L CA -1.291 53.569 54.840 0.034 0.000 0.916 218 L CB 2.313 44.395 42.059 0.038 0.000 1.188 218 L HN 0.009 nan 8.230 nan 0.000 0.476 219 P HA -0.163 nan 4.420 nan 0.000 0.218 219 P C 1.546 178.860 177.300 0.025 0.000 1.148 219 P CA 1.113 64.229 63.100 0.027 0.000 0.822 219 P CB 0.231 31.943 31.700 0.020 0.000 0.784 220 S N -0.673 115.037 115.700 0.017 0.000 2.440 220 S HA -0.114 4.356 4.470 -0.000 0.000 0.238 220 S C 1.667 176.275 174.600 0.013 0.000 1.010 220 S CA 1.025 59.231 58.200 0.010 0.000 0.972 220 S CB -1.469 61.730 63.200 -0.001 0.000 0.774 220 S HN 0.156 nan 8.310 nan 0.000 0.501 221 L N 0.062 121.301 121.223 0.028 0.000 2.592 221 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 221 L C 0.856 177.774 176.870 0.081 0.000 1.127 221 L CA -0.160 54.709 54.840 0.049 0.000 0.884 221 L CB -0.291 41.818 42.059 0.083 0.000 1.065 221 L HN 0.124 nan 8.230 nan 0.000 0.457 222 K N 1.584 122.019 120.400 0.059 0.000 2.405 222 K HA 0.109 4.429 4.320 -0.000 0.000 0.276 222 K C 1.063 177.693 176.600 0.050 0.000 1.099 222 K CA 1.047 57.366 56.287 0.053 0.000 1.120 222 K CB -0.338 32.184 32.500 0.036 0.000 0.877 222 K HN 0.277 nan 8.250 nan 0.000 0.472 223 G N 4.261 113.096 108.800 0.058 0.000 2.176 223 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 223 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 223 G C 0.551 175.488 174.900 0.063 0.000 0.979 223 G CA 0.421 45.551 45.100 0.050 0.000 0.641 223 G HN 0.638 nan 8.290 nan 0.000 0.530 224 R N -1.060 119.492 120.500 0.087 0.000 2.543 224 R HA 0.495 4.835 4.340 -0.000 0.000 0.323 224 R C -0.421 175.981 176.300 0.170 0.000 1.002 224 R CA -0.211 55.942 56.100 0.088 0.000 1.106 224 R CB 0.788 31.113 30.300 0.042 0.000 1.280 224 R HN 0.238 nan 8.270 nan 0.000 0.549 225 F N 0.905 120.852 119.950 -0.004 0.000 2.574 225 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 225 F C -1.369 174.426 175.800 -0.008 0.000 1.130 225 F CA -1.794 56.202 58.000 -0.007 0.000 0.936 225 F CB 2.011 41.007 39.000 -0.007 0.000 1.219 225 F HN -0.138 nan 8.300 nan 0.000 0.445 226 D N 1.528 121.972 120.400 0.073 0.000 2.665 226 D HA 0.737 5.377 4.640 -0.000 0.000 0.287 226 D C -0.846 175.353 176.300 -0.168 0.000 1.266 226 D CA 0.203 54.127 54.000 -0.127 0.000 0.830 226 D CB 2.330 43.114 40.800 -0.027 0.000 1.356 226 D HN 0.904 nan 8.370 nan 0.000 0.437 227 G N -0.612 108.092 108.800 -0.161 0.000 2.561 227 G HA2 0.578 4.538 3.960 -0.000 0.000 0.310 227 G HA3 0.578 4.538 3.960 -0.000 0.000 0.310 227 G C -1.633 173.218 174.900 -0.082 0.000 1.292 227 G CA -0.350 44.678 45.100 -0.120 0.000 0.811 227 G HN 0.498 nan 8.290 nan 0.000 0.482 228 M N -0.862 118.702 119.600 -0.061 0.000 2.843 228 M HA 0.897 5.377 4.480 -0.000 0.000 0.273 228 M C -1.274 175.006 176.300 -0.032 0.000 1.286 228 M CA -0.528 54.746 55.300 -0.043 0.000 0.807 228 M CB 1.948 34.532 32.600 -0.025 0.000 1.684 228 M HN 1.755 nan 8.290 nan 0.000 0.458 229 A N 1.417 124.222 122.820 -0.025 0.000 2.549 229 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 229 A C -2.189 175.397 177.584 0.005 0.000 1.061 229 A CA -0.612 51.420 52.037 -0.008 0.000 0.690 229 A CB 1.407 20.383 19.000 -0.040 0.000 1.287 229 A HN 0.770 nan 8.150 nan 0.000 0.402 230 L N 2.323 123.566 121.223 0.034 0.000 2.381 230 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 230 L C -0.341 176.567 176.870 0.063 0.000 0.988 230 L CA -0.876 53.985 54.840 0.035 0.000 0.824 230 L CB 1.930 44.009 42.059 0.033 0.000 1.263 230 L HN 0.656 nan 8.230 nan 0.000 0.410 231 R N 2.721 123.257 120.500 0.059 0.000 2.312 231 R HA 0.673 5.013 4.340 -0.000 0.000 0.311 231 R C -0.587 175.764 176.300 0.085 0.000 1.004 231 R CA -0.564 55.593 56.100 0.095 0.000 0.902 231 R CB 2.041 32.400 30.300 0.098 0.000 1.073 231 R HN 0.476 nan 8.270 nan 0.000 0.457 232 V N -0.307 119.650 119.914 0.071 0.000 3.001 232 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 232 V C -2.380 173.738 176.094 0.041 0.000 1.099 232 V CA -2.782 59.550 62.300 0.052 0.000 0.989 232 V CB 2.275 34.111 31.823 0.022 0.000 1.040 232 V HN 0.448 nan 8.190 nan 0.000 0.434 233 P HA 0.119 nan 4.420 nan 0.000 0.248 233 P C 0.012 177.282 177.300 -0.050 0.000 1.553 233 P CA 0.822 64.002 63.100 0.133 0.000 0.901 233 P CB -0.995 30.781 31.700 0.126 0.000 1.816 234 T N -4.841 109.508 114.554 -0.342 0.000 2.916 234 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 234 T C 0.990 175.209 174.700 -0.802 0.000 1.055 234 T CA -0.593 61.278 62.100 -0.382 0.000 1.009 234 T CB 2.182 70.913 68.868 -0.230 0.000 1.118 234 T HN -0.097 nan 8.240 nan 0.000 0.497 235 A N 0.826 123.343 122.820 -0.505 0.000 1.911 235 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 235 A C 1.285 178.698 177.584 -0.286 0.000 1.189 235 A CA 1.051 52.829 52.037 -0.431 0.000 0.639 235 A CB -0.466 18.458 19.000 -0.127 0.000 0.839 235 A HN 1.031 nan 8.150 nan 0.000 0.449 236 T N -2.178 112.233 114.554 -0.237 0.000 2.894 236 T HA 0.554 4.904 4.350 -0.000 0.000 0.309 236 T C -0.623 173.964 174.700 -0.188 0.000 1.208 236 T CA 0.520 62.521 62.100 -0.165 0.000 1.016 236 T CB 1.386 70.208 68.868 -0.076 0.000 1.192 236 T HN 1.975 nan 8.240 nan 0.000 0.491 237 G N 1.964 110.642 108.800 -0.203 0.000 2.885 237 G HA2 0.360 4.320 3.960 -0.000 0.000 0.685 237 G HA3 0.360 4.320 3.960 -0.000 0.000 0.685 237 G C -0.728 173.979 174.900 -0.321 0.000 1.216 237 G CA -0.142 44.834 45.100 -0.207 0.000 0.790 237 G HN 1.019 nan 8.290 nan 0.000 0.631 238 S N -0.073 115.372 115.700 -0.424 0.000 2.776 238 S HA 0.870 5.340 4.470 -0.000 0.000 0.292 238 S C -0.784 173.620 174.600 -0.326 0.000 1.187 238 S CA -0.542 57.329 58.200 -0.548 0.000 0.834 238 S CB 2.207 64.706 63.200 -1.168 0.000 1.199 238 S HN 1.512 nan 8.310 nan 0.000 0.514 239 I N 1.049 121.486 120.570 -0.222 0.000 2.649 239 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 239 I C -1.343 174.855 176.117 0.135 0.000 1.222 239 I CA -0.033 61.228 61.300 -0.065 0.000 1.046 239 I CB 1.897 39.658 38.000 -0.398 0.000 1.272 239 I HN 0.556 nan 8.210 nan 0.000 0.425 240 S N 4.888 120.761 115.700 0.288 0.000 2.480 240 S HA 0.290 4.760 4.470 -0.000 0.000 0.286 240 S C -0.743 173.853 174.600 -0.008 0.000 1.180 240 S CA -0.309 58.011 58.200 0.201 0.000 1.075 240 S CB 0.978 64.309 63.200 0.220 0.000 0.996 240 S HN 0.564 nan 8.310 nan 0.000 0.487 241 D N 3.487 123.819 120.400 -0.113 0.000 2.477 241 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 241 D C -0.569 175.565 176.300 -0.276 0.000 1.102 241 D CA -0.409 53.335 54.000 -0.426 0.000 0.901 241 D CB 0.061 40.661 40.800 -0.332 0.000 1.026 241 D HN 0.347 nan 8.370 nan 0.000 0.515 242 I N 1.911 122.330 120.570 -0.251 0.000 2.396 242 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 242 I C 0.366 176.400 176.117 -0.138 0.000 0.999 242 I CA -0.295 60.949 61.300 -0.093 0.000 1.310 242 I CB 1.772 39.751 38.000 -0.035 0.000 1.404 242 I HN 0.140 nan 8.210 nan 0.000 0.496 243 T N 5.571 120.086 114.554 -0.065 0.000 2.934 243 T HA 0.593 4.943 4.350 -0.000 0.000 0.328 243 T C -0.275 174.396 174.700 -0.048 0.000 1.068 243 T CA -0.508 61.552 62.100 -0.066 0.000 1.018 243 T CB 1.088 69.926 68.868 -0.050 0.000 1.009 243 T HN 0.672 nan 8.240 nan 0.000 0.471 244 A N 2.997 125.777 122.820 -0.066 0.000 2.312 244 A HA 0.830 5.150 4.320 -0.000 0.000 0.328 244 A C -0.699 176.852 177.584 -0.056 0.000 1.158 244 A CA -0.699 51.291 52.037 -0.078 0.000 0.821 244 A CB 0.770 19.717 19.000 -0.089 0.000 1.170 244 A HN 0.661 nan 8.150 nan 0.000 0.490 245 L N 3.234 124.425 121.223 -0.053 0.000 2.283 245 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 245 L C -0.530 176.318 176.870 -0.037 0.000 1.033 245 L CA -0.003 54.813 54.840 -0.040 0.000 0.848 245 L CB 0.037 42.079 42.059 -0.029 0.000 1.226 245 L HN 0.662 nan 8.230 nan 0.000 0.429 246 L N 3.698 124.899 121.223 -0.037 0.000 2.454 246 L HA 0.367 4.707 4.340 -0.000 0.000 0.256 246 L C 1.171 178.034 176.870 -0.012 0.000 1.136 246 L CA -0.531 54.299 54.840 -0.017 0.000 0.804 246 L CB 0.457 42.499 42.059 -0.027 0.000 1.181 246 L HN 0.500 nan 8.230 nan 0.000 0.469 247 K N 0.470 120.878 120.400 0.013 0.000 2.458 247 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 247 K C -0.058 176.546 176.600 0.008 0.000 1.024 247 K CA 0.134 56.428 56.287 0.012 0.000 1.108 247 K CB 0.171 32.687 32.500 0.026 0.000 0.846 247 K HN 0.465 nan 8.250 nan 0.000 0.518 248 R N -0.579 119.914 120.500 -0.012 0.000 2.728 248 R HA 0.237 4.577 4.340 -0.000 0.000 0.274 248 R C -1.625 174.626 176.300 -0.081 0.000 1.030 248 R CA -0.878 55.205 56.100 -0.027 0.000 0.876 248 R CB 0.983 31.287 30.300 0.006 0.000 1.259 248 R HN -0.162 nan 8.270 nan 0.000 0.468 249 E N 1.190 121.342 120.200 -0.081 0.000 2.283 249 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 249 E C -0.165 176.335 176.600 -0.167 0.000 1.027 249 E CA -0.817 55.518 56.400 -0.108 0.000 0.843 249 E CB 2.016 31.674 29.700 -0.070 0.000 1.062 249 E HN 0.438 nan 8.360 nan 0.000 0.401 250 V N -0.864 118.919 119.914 -0.219 0.000 3.141 250 V HA 0.705 4.824 4.120 -0.000 0.000 0.312 250 V C -0.152 175.832 176.094 -0.182 0.000 1.157 250 V CA -1.000 61.123 62.300 -0.296 0.000 1.041 250 V CB 1.711 33.176 31.823 -0.597 0.000 1.071 250 V HN 0.801 nan 8.190 nan 0.000 0.441 251 T N -2.104 112.359 114.554 -0.151 0.000 2.924 251 T HA 0.764 5.114 4.350 -0.000 0.000 0.291 251 T C 1.084 175.747 174.700 -0.061 0.000 1.045 251 T CA -0.040 62.013 62.100 -0.079 0.000 1.015 251 T CB 1.716 70.559 68.868 -0.042 0.000 1.103 251 T HN 1.624 nan 8.240 nan 0.000 0.496 252 A N 1.062 123.870 122.820 -0.021 0.000 1.927 252 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 252 A C 2.039 179.651 177.584 0.047 0.000 1.185 252 A CA 2.171 54.217 52.037 0.016 0.000 0.639 252 A CB -1.174 17.845 19.000 0.032 0.000 0.820 252 A HN 0.925 nan 8.150 nan 0.000 0.451 253 E N 0.115 120.340 120.200 0.041 0.000 2.118 253 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 253 E C 1.943 178.590 176.600 0.078 0.000 0.992 253 E CA 1.591 58.028 56.400 0.061 0.000 0.804 253 E CB -0.269 29.457 29.700 0.043 0.000 0.741 253 E HN 0.785 nan 8.360 nan 0.000 0.458 254 E N -0.048 120.192 120.200 0.066 0.000 2.072 254 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 254 E C 2.131 178.912 176.600 0.301 0.000 0.982 254 E CA 1.011 57.497 56.400 0.143 0.000 0.803 254 E CB 0.008 29.753 29.700 0.075 0.000 0.755 254 E HN 0.072 nan 8.360 nan 0.000 0.453 255 V N 1.942 121.977 119.914 0.202 0.000 2.237 255 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 255 V C 1.844 178.095 176.094 0.262 0.000 1.046 255 V CA 2.114 64.613 62.300 0.331 0.000 1.007 255 V CB -0.666 31.241 31.823 0.140 0.000 0.638 255 V HN 0.288 nan 8.190 nan 0.000 0.445 256 N N 0.079 118.899 118.700 0.200 0.000 2.149 256 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 256 N C 1.853 177.427 175.510 0.107 0.000 1.019 256 N CA 1.205 54.400 53.050 0.241 0.000 0.857 256 N CB -0.290 38.366 38.487 0.282 0.000 0.997 256 N HN 0.501 nan 8.380 nan 0.000 0.426 257 A N 0.930 123.793 122.820 0.071 0.000 1.969 257 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 257 A C 2.271 179.821 177.584 -0.058 0.000 1.169 257 A CA 1.531 53.553 52.037 -0.026 0.000 0.635 257 A CB -0.573 18.440 19.000 0.021 0.000 0.810 257 A HN 0.361 nan 8.150 nan 0.000 0.445 258 A N -0.198 122.631 122.820 0.014 0.000 1.897 258 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 258 A C 2.135 179.671 177.584 -0.080 0.000 1.181 258 A CA 1.293 53.288 52.037 -0.069 0.000 0.620 258 A CB -0.518 18.398 19.000 -0.140 0.000 0.821 258 A HN 0.452 nan 8.150 nan 0.000 0.443 259 L N -0.453 120.761 121.223 -0.016 0.000 2.017 259 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 259 L C 2.636 179.440 176.870 -0.109 0.000 1.073 259 L CA 1.894 56.745 54.840 0.017 0.000 0.745 259 L CB -0.455 41.710 42.059 0.176 0.000 0.894 259 L HN 0.444 nan 8.230 nan 0.000 0.432 260 K N 0.559 120.708 120.400 -0.419 0.000 2.147 260 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 260 K C 2.015 178.421 176.600 -0.323 0.000 1.049 260 K CA 1.391 57.224 56.287 -0.756 0.000 0.936 260 K CB -0.006 31.766 32.500 -1.213 0.000 0.722 260 K HN 0.293 nan 8.250 nan 0.000 0.446 261 A N 0.668 123.361 122.820 -0.212 0.000 1.970 261 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 261 A C 2.214 179.747 177.584 -0.085 0.000 1.170 261 A CA 1.247 53.207 52.037 -0.127 0.000 0.645 261 A CB -0.396 18.541 19.000 -0.105 0.000 0.816 261 A HN 0.432 nan 8.150 nan 0.000 0.447 262 A N 0.071 122.845 122.820 -0.078 0.000 1.898 262 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 262 A C 2.418 179.991 177.584 -0.019 0.000 1.181 262 A CA 1.755 53.766 52.037 -0.043 0.000 0.620 262 A CB -0.879 18.100 19.000 -0.035 0.000 0.819 262 A HN 0.992 nan 8.150 nan 0.000 0.442 263 A N -0.649 122.159 122.820 -0.020 0.000 2.067 263 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 263 A C 1.759 179.352 177.584 0.014 0.000 1.158 263 A CA 1.610 53.655 52.037 0.013 0.000 0.661 263 A CB -0.294 18.734 19.000 0.046 0.000 0.801 263 A HN 0.606 nan 8.150 nan 0.000 0.452 264 E N -1.551 118.640 120.200 -0.015 0.000 2.481 264 E HA 0.217 4.567 4.350 -0.000 0.000 0.198 264 E C 1.353 177.952 176.600 -0.002 0.000 1.027 264 E CA 0.255 56.653 56.400 -0.004 0.000 0.900 264 E CB 0.494 30.180 29.700 -0.024 0.000 0.993 264 E HN 0.559 nan 8.360 nan 0.000 0.482 265 G N 0.940 109.736 108.800 -0.007 0.000 2.667 265 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 265 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 265 G C -1.428 173.476 174.900 0.006 0.000 1.963 265 G CA -0.224 44.874 45.100 -0.004 0.000 0.728 265 G HN -0.063 nan 8.290 nan 0.000 0.807 266 P HA 0.064 nan 4.420 nan 0.000 0.216 266 P C 1.414 178.725 177.300 0.018 0.000 1.153 266 P CA 0.829 63.936 63.100 0.012 0.000 0.848 266 P CB 0.085 31.788 31.700 0.005 0.000 0.787 267 L N -1.336 119.897 121.223 0.017 0.000 2.685 267 L HA 0.143 4.483 4.340 -0.000 0.000 0.233 267 L C 1.052 177.951 176.870 0.048 0.000 1.173 267 L CA -0.384 54.471 54.840 0.025 0.000 0.961 267 L CB -0.430 41.646 42.059 0.028 0.000 1.217 267 L HN -0.043 nan 8.230 nan 0.000 0.478 268 K N 0.466 120.893 120.400 0.046 0.000 2.485 268 K HA 0.130 4.450 4.320 -0.000 0.000 0.277 268 K C 1.319 177.972 176.600 0.089 0.000 0.990 268 K CA 1.059 57.392 56.287 0.076 0.000 0.994 268 K CB 0.469 33.002 32.500 0.054 0.000 0.906 268 K HN 0.217 nan 8.250 nan 0.000 0.488 269 G N 3.223 112.127 108.800 0.173 0.000 2.347 269 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.247 269 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.247 269 G C 0.795 175.739 174.900 0.073 0.000 1.037 269 G CA 0.589 45.728 45.100 0.065 0.000 0.622 269 G HN 0.618 nan 8.290 nan 0.000 0.521 270 I N -0.376 120.288 120.570 0.156 0.000 2.899 270 I HA 0.419 4.589 4.170 -0.000 0.000 0.257 270 I C 0.960 177.219 176.117 0.238 0.000 1.115 270 I CA 0.158 61.537 61.300 0.132 0.000 1.451 270 I CB 0.225 38.237 38.000 0.020 0.000 1.251 270 I HN 0.213 nan 8.210 nan 0.000 0.456 271 L N 0.914 122.245 121.223 0.180 0.000 2.309 271 L HA 0.773 5.113 4.340 -0.000 0.000 0.282 271 L C -0.273 176.608 176.870 0.018 0.000 1.036 271 L CA -0.169 54.740 54.840 0.114 0.000 0.806 271 L CB 1.161 43.267 42.059 0.077 0.000 1.220 271 L HN 0.090 nan 8.230 nan 0.000 0.429 272 A N 3.974 126.728 122.820 -0.110 0.000 2.387 272 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 272 A C -1.960 175.637 177.584 0.022 0.000 1.165 272 A CA -0.460 51.415 52.037 -0.270 0.000 0.814 272 A CB 1.196 19.745 19.000 -0.752 0.000 1.357 272 A HN 0.774 nan 8.150 nan 0.000 0.443 273 Y N -0.387 119.856 120.300 -0.095 0.000 2.399 273 Y HA 0.592 5.142 4.550 -0.000 0.000 0.327 273 Y C -0.532 175.366 175.900 -0.003 0.000 1.111 273 Y CA -0.008 58.084 58.100 -0.013 0.000 1.047 273 Y CB 1.917 40.376 38.460 -0.002 0.000 1.259 273 Y HN 0.880 nan 8.280 nan 0.000 0.434 274 T N 3.878 118.152 114.554 -0.466 0.000 2.906 274 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 274 T C -0.267 174.194 174.700 -0.399 0.000 1.061 274 T CA -0.385 61.529 62.100 -0.310 0.000 1.000 274 T CB 1.890 70.684 68.868 -0.124 0.000 1.103 274 T HN 0.881 nan 8.240 nan 0.000 0.486 275 E N 0.866 120.947 120.200 -0.198 0.000 2.562 275 E HA 0.177 4.527 4.350 -0.000 0.000 0.214 275 E C -0.639 175.924 176.600 -0.061 0.000 0.979 275 E CA -0.208 56.115 56.400 -0.128 0.000 1.002 275 E CB 0.505 30.183 29.700 -0.038 0.000 1.048 275 E HN 0.585 nan 8.360 nan 0.000 0.488 276 D N 1.126 121.494 120.400 -0.054 0.000 2.358 276 D HA 0.034 4.674 4.640 -0.000 0.000 0.244 276 D C -0.129 176.155 176.300 -0.026 0.000 1.163 276 D CA 0.201 54.181 54.000 -0.034 0.000 0.945 276 D CB 0.650 41.428 40.800 -0.038 0.000 1.152 276 D HN -0.057 nan 8.370 nan 0.000 0.451 277 E N 0.734 120.921 120.200 -0.021 0.000 2.127 277 E HA 0.202 4.552 4.350 -0.000 0.000 0.262 277 E C -0.217 176.373 176.600 -0.016 0.000 1.144 277 E CA -0.235 56.159 56.400 -0.010 0.000 1.144 277 E CB -0.186 29.506 29.700 -0.012 0.000 1.297 277 E HN 0.370 nan 8.360 nan 0.000 0.469 278 I N -1.072 119.489 120.570 -0.015 0.000 2.713 278 I HA 0.432 4.602 4.170 -0.000 0.000 0.300 278 I C 0.361 176.441 176.117 -0.061 0.000 1.009 278 I CA -0.958 60.291 61.300 -0.086 0.000 1.305 278 I CB 0.876 38.767 38.000 -0.181 0.000 1.430 278 I HN -0.065 nan 8.210 nan 0.000 0.546 279 V N 2.749 122.546 119.914 -0.197 0.000 3.181 279 V HA 0.409 4.529 4.120 -0.000 0.000 0.314 279 V C 0.934 176.661 176.094 -0.611 0.000 1.173 279 V CA -0.755 61.433 62.300 -0.186 0.000 1.052 279 V CB 1.411 33.196 31.823 -0.062 0.000 1.123 279 V HN 0.975 nan 8.190 nan 0.000 0.454 280 L N 0.794 121.724 121.223 -0.488 0.000 1.997 280 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 280 L C 2.587 179.205 176.870 -0.420 0.000 1.074 280 L CA 2.269 56.788 54.840 -0.537 0.000 0.763 280 L CB -0.819 41.164 42.059 -0.126 0.000 0.890 280 L HN 0.876 nan 8.230 nan 0.000 0.434 281 Q N -0.405 119.232 119.800 -0.272 0.000 2.368 281 Q HA -0.192 4.148 4.340 -0.000 0.000 0.210 281 Q C 1.652 177.508 176.000 -0.241 0.000 0.982 281 Q CA 1.432 57.102 55.803 -0.221 0.000 0.884 281 Q CB -0.492 28.152 28.738 -0.155 0.000 0.933 281 Q HN 0.679 nan 8.270 nan 0.000 0.460 282 D N 0.227 120.441 120.400 -0.311 0.000 2.323 282 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 282 D C 1.719 177.852 176.300 -0.278 0.000 0.973 282 D CA 0.466 54.305 54.000 -0.268 0.000 0.874 282 D CB 0.199 40.843 40.800 -0.260 0.000 0.930 282 D HN 0.452 nan 8.370 nan 0.000 0.521 283 I N -2.430 117.920 120.570 -0.366 0.000 3.956 283 I HA 0.119 4.289 4.170 -0.000 0.000 0.333 283 I C 0.362 176.399 176.117 -0.133 0.000 1.302 283 I CA -0.261 60.881 61.300 -0.264 0.000 1.122 283 I CB 0.362 38.141 38.000 -0.370 0.000 1.013 283 I HN -0.388 nan 8.210 nan 0.000 0.405 284 V N 3.677 123.499 119.914 -0.154 0.000 2.479 284 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 284 V C 0.929 176.974 176.094 -0.080 0.000 1.031 284 V CA 0.519 62.761 62.300 -0.096 0.000 1.038 284 V CB 0.551 32.275 31.823 -0.165 0.000 0.981 284 V HN 0.743 nan 8.190 nan 0.000 0.478 285 M N 2.018 121.612 119.600 -0.011 0.000 3.008 285 M HA -0.154 4.326 4.480 -0.000 0.000 0.213 285 M C 0.075 176.264 176.300 -0.185 0.000 0.575 285 M CA 0.607 55.693 55.300 -0.357 0.000 0.809 285 M CB -0.674 31.626 32.600 -0.501 0.000 2.887 285 M HN 0.796 nan 8.290 nan 0.000 0.325 286 D N 1.513 121.956 120.400 0.073 0.000 2.302 286 D HA 0.229 4.869 4.640 -0.000 0.000 0.248 286 D C -1.745 174.748 176.300 0.321 0.000 1.094 286 D CA -0.956 53.142 54.000 0.163 0.000 0.897 286 D CB 1.234 42.126 40.800 0.152 0.000 1.200 286 D HN 0.193 nan 8.370 nan 0.000 0.429 287 P HA 0.034 nan 4.420 nan 0.000 0.255 287 P C -0.276 177.016 177.300 -0.014 0.000 1.248 287 P CA 0.142 63.323 63.100 0.134 0.000 0.807 287 P CB 0.359 32.066 31.700 0.011 0.000 1.150 288 H N -0.533 118.613 119.070 0.126 0.000 2.615 288 H HA 0.220 4.776 4.556 -0.000 0.000 0.363 288 H C 1.645 177.049 175.328 0.126 0.000 1.148 288 H CA 0.295 56.404 56.048 0.101 0.000 1.401 288 H CB 0.838 30.664 29.762 0.107 0.000 1.461 288 H HN -0.153 nan 8.280 nan 0.000 0.588 289 S N 0.317 116.147 115.700 0.218 0.000 2.406 289 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 289 S C 0.374 175.087 174.600 0.189 0.000 1.020 289 S CA 0.709 59.003 58.200 0.156 0.000 0.965 289 S CB 0.301 63.542 63.200 0.070 0.000 0.798 289 S HN 0.478 nan 8.310 nan 0.000 0.488 290 S N -0.044 115.784 115.700 0.214 0.000 2.572 290 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 290 S C -1.275 173.450 174.600 0.208 0.000 1.150 290 S CA -0.602 57.726 58.200 0.215 0.000 0.944 290 S CB 0.983 64.264 63.200 0.135 0.000 1.071 290 S HN 0.182 nan 8.310 nan 0.000 0.479 291 I N 3.420 124.146 120.570 0.261 0.000 2.437 291 I HA 0.317 4.486 4.170 -0.000 0.000 0.279 291 I C -0.408 175.853 176.117 0.239 0.000 1.028 291 I CA -0.731 60.690 61.300 0.201 0.000 1.142 291 I CB 1.695 39.825 38.000 0.217 0.000 1.266 291 I HN 0.264 nan 8.210 nan 0.000 0.461 292 V N 5.088 125.094 119.914 0.153 0.000 2.425 292 V HA -0.036 4.084 4.120 -0.000 0.000 0.276 292 V C 0.466 176.580 176.094 0.035 0.000 1.017 292 V CA 0.235 62.612 62.300 0.128 0.000 1.062 292 V CB 0.510 32.435 31.823 0.170 0.000 0.997 292 V HN 0.619 nan 8.190 nan 0.000 0.476 293 D N 4.880 125.337 120.400 0.095 0.000 2.453 293 D HA 0.337 4.977 4.640 -0.000 0.000 0.223 293 D C 1.064 177.342 176.300 -0.037 0.000 1.183 293 D CA 0.290 54.319 54.000 0.047 0.000 0.933 293 D CB 1.455 42.314 40.800 0.098 0.000 1.038 293 D HN 0.589 nan 8.370 nan 0.000 0.513 294 A N 4.664 127.373 122.820 -0.185 0.000 1.927 294 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 294 A C 1.905 179.476 177.584 -0.021 0.000 1.185 294 A CA 1.322 53.283 52.037 -0.126 0.000 0.639 294 A CB -0.244 18.565 19.000 -0.318 0.000 0.820 294 A HN 0.552 nan 8.150 nan 0.000 0.451 295 K N -0.629 119.744 120.400 -0.044 0.000 2.574 295 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 295 K C 0.882 177.464 176.600 -0.031 0.000 1.035 295 K CA 0.533 56.806 56.287 -0.024 0.000 0.982 295 K CB -0.199 32.281 32.500 -0.033 0.000 0.795 295 K HN 0.542 nan 8.250 nan 0.000 0.491 296 L N -0.138 121.063 121.223 -0.036 0.000 2.664 296 L HA 0.079 4.418 4.340 -0.000 0.000 0.233 296 L C 0.403 177.342 176.870 0.115 0.000 1.113 296 L CA -0.123 54.677 54.840 -0.067 0.000 0.896 296 L CB 0.234 42.068 42.059 -0.374 0.000 1.163 296 L HN -0.076 nan 8.230 nan 0.000 0.497 297 T N 2.429 117.063 114.554 0.133 0.000 2.934 297 T HA 0.127 4.477 4.350 -0.000 0.000 0.306 297 T C 0.167 174.929 174.700 0.104 0.000 1.042 297 T CA 0.449 62.639 62.100 0.150 0.000 1.145 297 T CB 0.547 69.488 68.868 0.122 0.000 0.982 297 T HN 0.126 nan 8.240 nan 0.000 0.544 298 K N 1.002 121.458 120.400 0.093 0.000 2.435 298 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 298 K C -1.080 175.531 176.600 0.018 0.000 0.954 298 K CA -1.068 55.252 56.287 0.054 0.000 0.820 298 K CB 2.682 35.221 32.500 0.064 0.000 1.292 298 K HN 0.607 nan 8.250 nan 0.000 0.436 299 A N 2.786 125.605 122.820 -0.002 0.000 2.408 299 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 299 A C -1.161 176.405 177.584 -0.029 0.000 1.040 299 A CA -0.671 51.348 52.037 -0.030 0.000 0.707 299 A CB 0.954 19.921 19.000 -0.055 0.000 1.235 299 A HN 0.600 nan 8.150 nan 0.000 0.418 303 N N 0.343 119.001 118.700 -0.069 0.000 2.171 303 N HA 0.247 4.987 4.740 -0.000 0.000 0.212 303 N C 0.623 176.091 175.510 -0.069 0.000 1.184 303 N CA -0.132 52.869 53.050 -0.082 0.000 0.888 303 N CB 0.613 39.061 38.487 -0.064 0.000 1.038 303 N HN 0.471 nan 8.380 nan 0.000 0.517 304 M N 1.713 121.279 119.600 -0.056 0.000 2.055 304 M HA 0.336 4.816 4.480 -0.000 0.000 0.347 304 M C -1.183 175.087 176.300 -0.050 0.000 1.123 304 M CA -0.594 54.679 55.300 -0.046 0.000 1.035 304 M CB 1.152 33.732 32.600 -0.032 0.000 1.484 304 M HN -0.123 nan 8.290 nan 0.000 0.428 305 V N 5.183 125.063 119.914 -0.056 0.000 3.096 305 V HA 0.650 4.770 4.120 -0.000 0.000 0.319 305 V C -1.111 174.957 176.094 -0.043 0.000 1.082 305 V CA -0.547 61.723 62.300 -0.050 0.000 1.022 305 V CB 2.148 33.934 31.823 -0.062 0.000 1.103 305 V HN 0.908 nan 8.190 nan 0.000 0.455 306 K N 3.379 123.761 120.400 -0.030 0.000 2.668 306 K HA 0.604 4.924 4.320 -0.000 0.000 0.246 306 K C -1.997 174.570 176.600 -0.055 0.000 0.976 306 K CA -0.509 55.735 56.287 -0.072 0.000 0.902 306 K CB 1.801 34.263 32.500 -0.062 0.000 1.172 306 K HN 0.536 nan 8.250 nan 0.000 0.452 307 V N 3.976 123.827 119.914 -0.105 0.000 2.732 307 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 307 V C -0.714 175.274 176.094 -0.177 0.000 1.053 307 V CA -0.715 61.572 62.300 -0.022 0.000 0.957 307 V CB 1.290 33.130 31.823 0.028 0.000 1.018 307 V HN 0.582 nan 8.190 nan 0.000 0.452 308 F N 1.413 121.347 119.950 -0.027 0.000 2.518 308 F HA 0.763 5.290 4.527 -0.000 0.000 0.323 308 F C 0.213 175.971 175.800 -0.071 0.000 1.129 308 F CA -0.431 57.515 58.000 -0.091 0.000 0.920 308 F CB 2.000 40.885 39.000 -0.193 0.000 1.160 308 F HN 0.582 nan 8.300 nan 0.000 0.440 309 A N 3.642 126.541 122.820 0.132 0.000 2.343 309 A HA 0.685 5.005 4.320 -0.000 0.000 0.308 309 A C -1.600 176.164 177.584 0.299 0.000 1.092 309 A CA -0.629 51.527 52.037 0.198 0.000 0.751 309 A CB 0.551 19.674 19.000 0.205 0.000 1.203 309 A HN 0.810 nan 8.150 nan 0.000 0.452 310 W N 0.936 122.366 121.300 0.217 0.000 2.253 310 W HA 0.608 5.268 4.660 -0.000 0.000 0.348 310 W C -0.220 176.479 176.519 0.301 0.000 1.229 310 W CA 0.454 57.894 57.345 0.157 0.000 1.335 310 W CB 0.793 30.284 29.460 0.051 0.000 1.165 310 W HN 0.696 nan 8.180 nan 0.000 0.631 311 Y N -1.052 119.453 120.300 0.343 0.000 2.474 311 Y HA 0.247 4.797 4.550 -0.000 0.000 0.326 311 Y C -1.261 174.742 175.900 0.172 0.000 1.160 311 Y CA -1.983 56.253 58.100 0.226 0.000 1.056 311 Y CB 0.466 39.042 38.460 0.194 0.000 1.330 311 Y HN 0.292 nan 8.280 nan 0.000 0.447 312 D N 3.473 124.021 120.400 0.248 0.000 2.393 312 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 312 D C 0.727 177.184 176.300 0.262 0.000 1.192 312 D CA -0.027 54.079 54.000 0.176 0.000 0.882 312 D CB 0.575 41.529 40.800 0.256 0.000 1.038 312 D HN 0.788 nan 8.370 nan 0.000 0.499 313 N N 3.252 122.045 118.700 0.156 0.000 2.430 313 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 313 N C 0.754 176.409 175.510 0.242 0.000 1.032 313 N CA 0.887 54.086 53.050 0.249 0.000 0.893 313 N CB 0.288 38.848 38.487 0.123 0.000 0.957 313 N HN 0.564 nan 8.380 nan 0.000 0.442 314 E N 0.048 120.407 120.200 0.265 0.000 2.068 314 E HA 0.005 4.355 4.350 -0.000 0.000 0.201 314 E C 1.544 178.320 176.600 0.294 0.000 0.947 314 E CA -0.356 56.217 56.400 0.288 0.000 0.909 314 E CB -0.336 29.594 29.700 0.384 0.000 1.015 314 E HN 0.225 nan 8.360 nan 0.000 0.484 315 W N 1.762 123.102 121.300 0.067 0.000 2.305 315 W HA -0.196 4.463 4.660 -0.000 0.000 0.308 315 W C 1.935 178.459 176.519 0.008 0.000 1.226 315 W CA 2.019 59.319 57.345 -0.075 0.000 1.253 315 W CB -0.291 29.088 29.460 -0.136 0.000 1.146 315 W HN 0.226 nan 8.180 nan 0.000 0.507 316 G N -1.197 107.762 108.800 0.264 0.000 2.402 316 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.216 316 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.216 316 G C 1.206 176.136 174.900 0.050 0.000 1.162 316 G CA 1.032 46.226 45.100 0.156 0.000 0.777 316 G HN 0.358 nan 8.290 nan 0.000 0.539 317 Y N 2.024 122.339 120.300 0.025 0.000 2.145 317 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 317 Y C 2.990 178.827 175.900 -0.106 0.000 1.145 317 Y CA 1.484 59.576 58.100 -0.013 0.000 1.148 317 Y CB -0.474 38.008 38.460 0.037 0.000 0.981 317 Y HN 0.251 nan 8.280 nan 0.000 0.507 318 A N 0.468 123.259 122.820 -0.048 0.000 1.917 318 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 318 A C 2.148 179.486 177.584 -0.409 0.000 1.182 318 A CA 2.127 54.020 52.037 -0.241 0.000 0.633 318 A CB -0.934 17.853 19.000 -0.355 0.000 0.819 318 A HN 0.678 nan 8.150 nan 0.000 0.448 319 N N -1.004 117.417 118.700 -0.466 0.000 2.309 319 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 319 N C 1.792 177.108 175.510 -0.325 0.000 1.018 319 N CA 0.725 53.524 53.050 -0.418 0.000 0.876 319 N CB -0.147 38.122 38.487 -0.363 0.000 0.972 319 N HN 0.345 nan 8.380 nan 0.000 0.434 320 R N 0.855 121.149 120.500 -0.344 0.000 2.073 320 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 320 R C 2.290 178.364 176.300 -0.378 0.000 1.120 320 R CA 0.470 56.360 56.100 -0.349 0.000 0.967 320 R CB -0.997 29.070 30.300 -0.388 0.000 0.862 320 R HN 0.076 nan 8.270 nan 0.000 0.436 321 V N 1.646 121.282 119.914 -0.463 0.000 2.287 321 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 321 V C 2.605 178.555 176.094 -0.240 0.000 1.053 321 V CA 2.020 64.116 62.300 -0.341 0.000 1.027 321 V CB -0.992 30.669 31.823 -0.269 0.000 0.646 321 V HN 0.321 nan 8.190 nan 0.000 0.447 322 A N -0.070 122.605 122.820 -0.242 0.000 1.873 322 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 322 A C 2.042 179.519 177.584 -0.178 0.000 1.193 322 A CA 2.270 54.187 52.037 -0.201 0.000 0.629 322 A CB -0.852 18.009 19.000 -0.232 0.000 0.826 322 A HN 0.545 nan 8.150 nan 0.000 0.447 323 D N -0.594 119.689 120.400 -0.195 0.000 2.133 323 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 323 D C 1.838 178.049 176.300 -0.149 0.000 0.997 323 D CA 1.515 55.416 54.000 -0.164 0.000 0.840 323 D CB -0.428 40.264 40.800 -0.180 0.000 0.947 323 D HN 0.327 nan 8.370 nan 0.000 0.452 324 L N 0.622 121.740 121.223 -0.176 0.000 2.017 324 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 324 L C 2.368 179.142 176.870 -0.159 0.000 1.073 324 L CA 1.291 56.027 54.840 -0.173 0.000 0.745 324 L CB -0.746 41.192 42.059 -0.201 0.000 0.894 324 L HN -0.119 nan 8.230 nan 0.000 0.432 325 V N 0.157 119.983 119.914 -0.147 0.000 2.324 325 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 325 V C 2.565 178.606 176.094 -0.088 0.000 1.060 325 V CA 2.223 64.452 62.300 -0.118 0.000 1.042 325 V CB -0.602 31.157 31.823 -0.107 0.000 0.650 325 V HN 0.551 nan 8.190 nan 0.000 0.450 326 E N -0.569 119.580 120.200 -0.085 0.000 2.153 326 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 326 E C 2.108 178.689 176.600 -0.031 0.000 0.988 326 E CA 1.322 57.689 56.400 -0.056 0.000 0.811 326 E CB -0.189 29.475 29.700 -0.060 0.000 0.746 326 E HN 0.488 nan 8.360 nan 0.000 0.466 327 L N 0.695 121.893 121.223 -0.041 0.000 2.027 327 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 327 L C 2.275 179.166 176.870 0.034 0.000 1.074 327 L CA 1.146 55.989 54.840 0.005 0.000 0.745 327 L CB -0.176 41.885 42.059 0.004 0.000 0.898 327 L HN -0.096 nan 8.230 nan 0.000 0.433 328 V N -0.132 119.746 119.914 -0.060 0.000 2.392 328 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 328 V C 2.465 178.614 176.094 0.092 0.000 1.059 328 V CA 2.037 64.335 62.300 -0.003 0.000 1.051 328 V CB -0.587 31.164 31.823 -0.121 0.000 0.658 328 V HN 0.422 nan 8.190 nan 0.000 0.455 329 L N -0.081 121.161 121.223 0.031 0.000 1.973 329 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 329 L C 3.128 180.026 176.870 0.047 0.000 1.073 329 L CA 2.101 56.960 54.840 0.032 0.000 0.746 329 L CB -1.049 41.012 42.059 0.003 0.000 0.891 329 L HN 0.302 nan 8.230 nan 0.000 0.433 330 R N 0.593 121.117 120.500 0.041 0.000 2.185 330 R HA -0.167 4.173 4.340 -0.000 0.000 0.247 330 R C 1.882 178.216 176.300 0.057 0.000 1.159 330 R CA 1.459 57.584 56.100 0.041 0.000 0.988 330 R CB -1.151 29.170 30.300 0.034 0.000 0.871 330 R HN 0.253 nan 8.270 nan 0.000 0.458 331 K N -0.532 119.926 120.400 0.096 0.000 2.476 331 K HA 0.154 4.473 4.320 -0.000 0.000 0.196 331 K C 0.450 177.092 176.600 0.071 0.000 1.025 331 K CA 0.454 56.799 56.287 0.097 0.000 1.138 331 K CB -0.176 32.436 32.500 0.187 0.000 0.860 331 K HN 0.714 nan 8.250 nan 0.000 0.515 332 G N 0.264 109.102 108.800 0.063 0.000 2.940 332 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.273 332 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.273 332 G C -0.308 174.634 174.900 0.070 0.000 1.030 332 G CA -0.037 45.093 45.100 0.049 0.000 1.066 332 G HN 0.376 nan 8.290 nan 0.000 0.466 333 V N 0.000 119.953 119.914 0.065 0.000 2.409 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 333 V CA 0.000 62.341 62.300 0.069 0.000 1.235 333 V CB 0.000 31.877 31.823 0.090 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556