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_O 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 0.471 120.892 120.400 0.035 0.000 2.132 2 K HA 0.896 5.213 4.320 -0.004 0.000 0.241 2 K C -0.905 175.711 176.600 0.025 0.000 1.000 2 K CA -0.902 55.410 56.287 0.043 0.000 0.911 2 K CB 2.109 34.652 32.500 0.072 0.000 1.093 2 K HN 0.594 nan 8.250 nan 0.000 0.460 3 V N 0.617 120.550 119.914 0.032 0.000 2.532 3 V HA 0.555 4.672 4.120 -0.004 0.000 0.295 3 V C 0.251 176.368 176.094 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 33.401 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 -0.068 0.000 2.524 4 G HA2 0.784 4.742 3.960 -0.004 0.000 0.310 4 G HA3 0.784 4.742 3.960 -0.004 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 0.054 0.000 0.974 4 G HN 0.579 nan 8.290 nan 0.000 0.484 5 I N 1.104 121.806 120.570 0.219 0.000 2.465 5 I HA 0.283 4.450 4.170 -0.004 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 4.635 123.483 118.700 0.247 0.000 2.479 6 N HA 0.649 5.386 4.740 -0.004 0.000 0.261 6 N C -0.518 175.143 175.510 0.251 0.000 0.979 6 N CA -0.092 53.150 53.050 0.320 0.000 0.930 6 N CB 1.445 40.179 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 -0.127 3.830 3.960 -0.004 0.000 0.680 7 G HA3 -0.127 3.830 3.960 -0.004 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 3.768 123.753 119.950 0.058 0.000 2.461 8 F HA 0.586 5.110 4.527 -0.004 0.000 0.321 8 F C 1.007 176.835 175.800 0.047 0.000 1.203 8 F CA -0.021 58.005 58.000 0.044 0.000 1.238 8 F CB 0.221 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 1.609 110.433 108.800 0.040 0.000 2.940 9 G HA2 0.204 4.162 3.960 -0.004 0.000 0.164 9 G HA3 0.204 4.162 3.960 -0.004 0.000 0.164 9 G C 0.946 175.818 174.900 -0.046 0.000 1.326 9 G CA -0.381 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 4.293 4.340 -0.004 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 0.055 120.657 120.570 0.053 0.000 2.315 11 I HA -0.076 4.092 4.170 -0.004 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 1.295 110.107 108.800 0.019 0.000 2.440 12 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.218 12 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.218 12 G C 1.903 176.728 174.900 -0.125 0.000 1.154 12 G CA 0.505 45.617 45.100 0.020 0.000 0.767 12 G HN 0.345 nan 8.290 nan 0.000 0.552 13 R N -0.626 119.655 120.500 -0.365 0.000 2.075 13 R HA 0.027 4.364 4.340 -0.004 0.000 0.226 13 R C 2.737 179.008 176.300 -0.048 0.000 1.114 13 R CA 1.044 56.847 56.100 -0.495 0.000 0.972 13 R CB -0.316 29.632 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 4.244 4.340 -0.004 0.000 0.202 14 Q C 2.217 178.118 176.000 -0.166 0.000 0.980 14 Q CA 1.349 57.114 55.803 -0.064 0.000 0.840 14 Q CB -0.469 28.213 28.738 -0.095 0.000 0.898 14 Q HN 0.096 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 3.864 4.120 -0.004 0.000 0.249 15 V C 1.905 177.970 176.094 -0.048 0.000 1.059 15 V CA 1.871 64.101 62.300 -0.116 0.000 1.051 15 V CB -0.659 31.145 31.823 -0.032 0.000 0.658 15 V HN 0.325 nan 8.190 nan 0.000 0.455 16 F N 1.366 121.320 119.950 0.006 0.000 2.075 16 F HA -0.175 4.349 4.527 -0.005 0.000 0.297 16 F C 2.621 178.517 175.800 0.159 0.000 1.113 16 F CA 1.780 59.851 58.000 0.119 0.000 1.218 16 F CB -0.348 38.789 39.000 0.229 0.000 0.984 16 F HN -0.041 nan 8.300 nan 0.000 0.472 17 R N 0.297 120.850 120.500 0.090 0.000 2.117 17 R HA -0.184 4.154 4.340 -0.004 0.000 0.243 17 R C 2.236 178.524 176.300 -0.020 0.000 1.143 17 R CA 2.058 58.242 56.100 0.140 0.000 0.968 17 R CB -0.701 29.762 30.300 0.272 0.000 0.863 17 R HN 0.403 nan 8.270 nan 0.000 0.444 18 I N 0.643 121.117 120.570 -0.161 0.000 2.162 18 I HA -0.259 3.909 4.170 -0.004 0.000 0.238 18 I C 2.368 178.372 176.117 -0.188 0.000 1.076 18 I CA 1.106 62.273 61.300 -0.222 0.000 1.353 18 I CB -0.294 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 0.128 121.227 121.223 -0.206 0.000 2.043 19 L HA -0.313 4.024 4.340 -0.004 0.000 0.212 19 L C 2.773 179.529 176.870 -0.190 0.000 1.075 19 L CA 1.748 56.481 54.840 -0.178 0.000 0.752 19 L CB -0.891 41.078 42.059 -0.149 0.000 0.891 19 L HN 0.382 nan 8.230 nan 0.000 0.432 20 H N 0.079 118.923 119.070 -0.378 0.000 2.352 20 H HA -0.177 4.376 4.556 -0.005 0.000 0.299 20 H C 2.403 177.651 175.328 -0.133 0.000 1.097 20 H CA 1.979 57.839 56.048 -0.313 0.000 1.311 20 H CB 0.035 29.521 29.762 -0.459 0.000 1.377 20 H HN 0.397 nan 8.280 nan 0.000 0.504 21 S N -0.272 115.298 115.700 -0.216 0.000 2.436 21 S HA -0.031 4.436 4.470 -0.004 0.000 0.228 21 S C 2.023 176.521 174.600 -0.170 0.000 1.014 21 S CA 0.490 58.569 58.200 -0.201 0.000 0.950 21 S CB -0.015 63.138 63.200 -0.078 0.000 0.784 21 S HN 0.415 nan 8.310 nan 0.000 0.504 22 R N 1.591 122.001 120.500 -0.149 0.000 2.235 22 R HA 0.269 4.607 4.340 -0.004 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 -0.587 29.646 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 5.017 4.350 -0.004 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 31.508 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 4.682 4.120 -0.004 0.000 0.279 27 V C 1.185 177.399 176.094 0.201 0.000 1.029 27 V CA 0.369 62.794 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 5.040 127.962 122.820 0.171 0.000 2.085 28 A HA 0.527 4.844 4.320 -0.004 0.000 0.208 28 A C 0.243 177.906 177.584 0.131 0.000 1.191 28 A CA 0.524 52.651 52.037 0.150 0.000 0.799 28 A CB 0.297 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 5.058 4.340 -0.004 0.000 0.258 29 L C -1.713 175.236 176.870 0.132 0.000 0.973 29 L CA -0.571 54.328 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 0.133 nan 8.230 nan 0.000 0.409 30 I N 3.266 123.809 120.570 -0.044 0.000 2.533 30 I HA 0.470 4.638 4.170 -0.004 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 4.660 123.356 118.700 -0.007 0.000 2.346 31 N HA 0.422 5.159 4.740 -0.004 0.000 0.289 31 N C -1.510 174.026 175.510 0.043 0.000 1.027 31 N CA -0.326 52.709 53.050 -0.024 0.000 0.864 31 N CB 2.244 40.735 38.487 0.007 0.000 1.370 31 N HN 0.685 nan 8.380 nan 0.000 0.481 32 D N 2.105 122.512 120.400 0.011 0.000 3.096 32 D HA 0.382 5.020 4.640 -0.004 0.000 0.277 32 D C -0.606 175.719 176.300 0.042 0.000 1.256 32 D CA -0.273 53.765 54.000 0.063 0.000 1.044 32 D CB 0.933 41.775 40.800 0.070 0.000 1.318 32 D HN 0.444 nan 8.370 nan 0.000 0.622 33 L N 1.010 122.258 121.223 0.041 0.000 3.288 33 L HA 0.279 4.617 4.340 -0.004 0.000 0.293 33 L C 0.274 177.153 176.870 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 43.297 42.059 0.035 0.000 1.407 33 L HN 0.194 nan 8.230 nan 0.000 0.592 37 N N -0.291 118.387 118.700 -0.038 0.000 2.289 37 N HA -0.171 4.567 4.740 -0.004 0.000 0.184 37 N C 1.377 176.731 175.510 -0.261 0.000 1.016 37 N CA 0.496 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 1.179 121.382 120.400 -0.330 0.000 2.057 38 K HA -0.089 4.229 4.320 -0.004 0.000 0.206 38 K C 1.581 177.984 176.600 -0.329 0.000 1.050 38 K CA 1.211 57.091 56.287 -0.677 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 2.124 116.596 114.554 -0.137 0.000 2.770 39 T HA -0.034 4.314 4.350 -0.004 0.000 0.263 39 T C 1.876 176.587 174.700 0.018 0.000 1.039 39 T CA 0.967 63.057 62.100 -0.018 0.000 1.142 39 T CB -0.083 68.790 68.868 0.009 0.000 0.868 39 T HN 0.150 nan 8.240 nan 0.000 0.435 40 L N 0.828 122.037 121.223 -0.023 0.000 2.042 40 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 40 L C 2.965 179.852 176.870 0.028 0.000 1.076 40 L CA 1.473 56.332 54.840 0.032 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 4.101 4.320 -0.004 0.000 0.217 41 A C 2.032 179.611 177.584 -0.010 0.000 1.162 41 A CA 1.278 53.258 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 0.245 119.278 119.070 -0.061 0.000 2.307 42 H HA 0.063 4.617 4.556 -0.004 0.000 0.303 42 H C 1.698 177.107 175.328 0.135 0.000 1.073 42 H CA 1.827 57.914 56.048 0.066 0.000 1.338 42 H CB -0.272 29.532 29.762 0.069 0.000 1.389 42 H HN 0.316 nan 8.280 nan 0.000 0.503 43 L N -0.215 121.045 121.223 0.060 0.000 2.127 43 L HA -0.151 4.187 4.340 -0.004 0.000 0.211 43 L C 2.432 179.303 176.870 0.002 0.000 1.089 43 L CA 1.094 55.945 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 0.277 121.509 121.223 0.015 0.000 2.156 44 L HA -0.179 4.158 4.340 -0.004 0.000 0.208 44 L C 2.503 179.358 176.870 -0.026 0.000 1.095 44 L CA 1.690 56.525 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 0.097 nan 8.230 nan 0.000 0.439 45 K N -1.358 118.965 120.400 -0.127 0.000 2.103 45 K HA -0.101 4.216 4.320 -0.004 0.000 0.204 45 K C -0.456 175.918 176.600 -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 0.913 121.167 120.300 -0.076 0.000 2.328 46 Y HA 0.309 4.856 4.550 -0.005 0.000 0.336 46 Y C -0.828 175.055 175.900 -0.028 0.000 0.960 46 Y CA -1.485 56.577 58.100 -0.063 0.000 1.134 46 Y CB 1.497 39.832 38.460 -0.209 0.000 1.166 46 Y HN -0.015 nan 8.280 nan 0.000 0.464 47 D N 1.130 121.645 120.400 0.192 0.000 2.505 47 D HA 0.228 4.865 4.640 -0.004 0.000 0.249 47 D C 0.152 176.499 176.300 0.079 0.000 1.082 47 D CA -0.194 53.883 54.000 0.128 0.000 0.839 47 D CB 2.167 43.066 40.800 0.165 0.000 1.317 47 D HN 0.532 nan 8.370 nan 0.000 0.497 48 S N 2.496 118.213 115.700 0.027 0.000 2.423 48 S HA -0.076 4.392 4.470 -0.004 0.000 0.231 48 S C 1.758 176.234 174.600 -0.207 0.000 1.014 48 S CA 0.755 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 -1.101 119.250 120.570 -0.365 0.000 2.729 49 I HA 0.084 4.251 4.170 -0.004 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 -0.185 119.908 120.300 -0.345 0.000 2.457 50 Y HA 0.270 4.816 4.550 -0.006 0.000 0.263 50 Y C 0.616 176.397 175.900 -0.200 0.000 1.164 50 Y CA -0.608 57.301 58.100 -0.317 0.000 1.274 50 Y CB -1.202 37.147 38.460 -0.185 0.000 1.097 50 Y HN 0.148 nan 8.280 nan 0.000 0.523 51 H N -1.344 117.765 119.070 0.064 0.000 1.452 51 H HA -0.256 4.297 4.556 -0.005 0.000 0.090 51 H C 0.594 175.981 175.328 0.098 0.000 2.273 51 H CA -0.069 56.023 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 0.019 4.357 4.340 -0.004 0.000 0.281 52 R C -0.313 176.053 176.300 0.111 0.000 0.969 52 R CA 0.154 56.325 56.100 0.118 0.000 1.093 52 R CB 0.024 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 4.679 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 -1.802 56.212 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 0.368 nan 4.420 nan 0.000 0.225 54 P C -0.464 176.660 177.300 -0.293 0.000 1.830 54 P CA 0.106 62.986 63.100 -0.365 0.000 1.051 54 P CB 0.222 31.732 31.700 -0.317 0.000 1.929 55 G N 1.104 110.007 108.800 0.173 0.000 2.313 55 G HA2 0.173 4.130 3.960 -0.004 0.000 0.296 55 G HA3 0.173 4.130 3.960 -0.004 0.000 0.296 55 G C -1.774 173.395 174.900 0.448 0.000 1.356 55 G CA -0.606 44.751 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 4.926 4.350 -0.004 0.000 0.281 56 E C -0.439 176.215 176.600 0.090 0.000 0.995 56 E CA -0.438 56.065 56.400 0.170 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 1.676 121.610 119.914 0.034 0.000 2.495 57 V HA 0.840 4.958 4.120 -0.004 0.000 0.298 57 V C -0.004 176.156 176.094 0.109 0.000 1.031 57 V CA -0.567 61.722 62.300 -0.019 0.000 0.871 57 V CB 1.544 33.276 31.823 -0.151 0.000 0.988 57 V HN 0.816 nan 8.190 nan 0.000 0.432 58 A N 4.053 126.994 122.820 0.201 0.000 2.568 58 A HA 1.074 5.391 4.320 -0.004 0.000 0.291 58 A C -1.581 176.315 177.584 0.520 0.000 1.159 58 A CA -0.535 51.699 52.037 0.329 0.000 0.679 58 A CB 2.175 21.284 19.000 0.180 0.000 1.285 58 A HN 1.608 nan 8.150 nan 0.000 0.428 59 Y N -1.674 118.786 120.300 0.266 0.000 2.779 59 Y HA 0.723 5.270 4.550 -0.005 0.000 0.340 59 Y C -1.167 174.916 175.900 0.304 0.000 1.252 59 Y CA -0.799 57.487 58.100 0.310 0.000 1.072 59 Y CB 0.311 38.837 38.460 0.111 0.000 1.343 59 Y HN 0.981 nan 8.280 nan 0.000 0.450 60 D N -1.616 118.900 120.400 0.193 0.000 2.895 60 D HA 0.401 5.039 4.640 -0.004 0.000 0.320 60 D C 0.378 176.767 176.300 0.149 0.000 1.249 60 D CA 0.098 54.130 54.000 0.055 0.000 0.997 60 D CB 0.205 41.127 40.800 0.202 0.000 1.430 60 D HN 0.776 nan 8.370 nan 0.000 0.558 61 D N -1.576 118.885 120.400 0.102 0.000 2.312 61 D HA -0.025 4.613 4.640 -0.004 0.000 0.211 61 D C 1.312 177.626 176.300 0.022 0.000 0.964 61 D CA 1.299 55.345 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 -2.537 117.272 119.800 0.014 0.000 2.185 62 Q HA 0.296 4.633 4.340 -0.004 0.000 0.234 62 Q C -0.805 174.912 176.000 -0.472 0.000 0.819 62 Q CA -0.171 55.496 55.803 -0.226 0.000 0.961 62 Q CB 1.381 29.928 28.738 -0.318 0.000 1.140 62 Q HN 0.624 nan 8.270 nan 0.000 0.492 63 Y N -0.065 120.190 120.300 -0.076 0.000 2.609 63 Y HA 0.523 5.070 4.550 -0.005 0.000 0.342 63 Y C -0.817 174.895 175.900 -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 1.892 122.974 121.223 -0.235 0.000 2.329 64 L HA 0.470 4.808 4.340 -0.004 0.000 0.279 64 L C -1.580 175.045 176.870 -0.407 0.000 1.014 64 L CA -0.855 53.858 54.840 -0.211 0.000 0.814 64 L CB 1.348 43.254 42.059 -0.254 0.000 1.257 64 L HN 0.590 nan 8.230 nan 0.000 0.424 65 Y N 2.702 123.030 120.300 0.046 0.000 2.356 65 Y HA 0.436 4.983 4.550 -0.005 0.000 0.334 65 Y C -0.279 175.622 175.900 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 40.193 38.460 0.027 0.000 1.137 65 Y HN 0.096 nan 8.280 nan 0.000 0.485 66 V N 3.534 123.506 119.914 0.098 0.000 2.349 66 V HA 0.246 4.364 4.120 -0.004 0.000 0.284 66 V C -0.625 175.577 176.094 0.179 0.000 1.014 66 V CA -1.150 61.184 62.300 0.056 0.000 0.826 66 V CB 1.122 32.916 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 4.449 4.640 -0.004 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 -1.247 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 3.757 3.960 -0.004 0.000 0.237 68 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.237 68 G C 0.654 175.661 174.900 0.178 0.000 1.027 68 G CA 1.108 46.305 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 5.202 4.320 -0.004 0.000 0.264 69 K C 0.300 176.951 176.600 0.084 0.000 1.010 69 K CA 0.756 57.125 56.287 0.137 0.000 0.940 69 K CB 0.870 33.471 32.500 0.168 0.000 0.983 69 K HN 2.006 nan 8.250 nan 0.000 0.475 70 A N 1.177 124.000 122.820 0.005 0.000 2.330 70 A HA 0.760 5.077 4.320 -0.004 0.000 0.327 70 A C -0.831 176.747 177.584 -0.011 0.000 1.155 70 A CA -0.579 51.361 52.037 -0.163 0.000 0.803 70 A CB 0.355 19.147 19.000 -0.346 0.000 1.208 70 A HN 0.663 nan 8.150 nan 0.000 0.477 71 I N 2.236 122.795 120.570 -0.018 0.000 2.436 71 I HA 0.356 4.524 4.170 -0.004 0.000 0.289 71 I C 0.260 176.379 176.117 0.003 0.000 1.010 71 I CA -0.522 60.795 61.300 0.029 0.000 1.098 71 I CB 1.673 39.640 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 4.880 4.340 -0.004 0.000 0.305 72 R C -0.620 175.514 176.300 -0.277 0.000 1.039 72 R CA -0.165 55.752 56.100 -0.305 0.000 1.003 72 R CB 0.642 30.791 30.300 -0.252 0.000 0.959 72 R HN 0.722 nan 8.270 nan 0.000 0.427 73 A N 3.433 126.056 122.820 -0.327 0.000 2.311 73 A HA 0.458 4.776 4.320 -0.004 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 -1.120 113.301 114.554 -0.221 0.000 2.849 74 T HA 0.798 5.145 4.350 -0.004 0.000 0.272 74 T C 0.335 174.958 174.700 -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 70.208 68.868 -0.215 0.000 1.721 74 T HN 1.854 nan 8.240 nan 0.000 0.594 75 A N 0.167 122.927 122.820 -0.100 0.000 3.076 75 A HA 0.522 4.840 4.320 -0.004 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 1.138 121.024 119.914 -0.046 0.000 2.408 76 V HA 0.461 4.578 4.120 -0.004 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 0.501 32.278 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 -0.049 4.268 4.320 -0.004 0.000 0.193 77 K C 0.567 177.251 176.600 0.139 0.000 1.035 77 K CA 1.230 57.575 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 -1.174 119.263 120.400 0.061 0.000 2.696 78 D HA 0.269 4.907 4.640 -0.004 0.000 0.251 78 D C -2.430 173.818 176.300 -0.086 0.000 1.188 78 D CA -2.109 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 -0.157 nan 4.420 nan 0.000 0.217 79 P C 1.240 178.451 177.300 -0.148 0.000 1.148 79 P CA 1.939 64.887 63.100 -0.253 0.000 0.828 79 P CB 0.333 31.508 31.700 -0.875 0.000 0.783 80 K N 0.766 121.061 120.400 -0.174 0.000 2.009 80 K HA -0.195 4.123 4.320 -0.004 0.000 0.210 80 K C 1.758 178.318 176.600 -0.066 0.000 1.049 80 K CA 1.806 58.033 56.287 -0.100 0.000 0.929 80 K CB -1.796 30.646 32.500 -0.097 0.000 0.714 80 K HN 0.390 nan 8.250 nan 0.000 0.440 81 E N -0.223 119.927 120.200 -0.084 0.000 2.463 81 E HA 0.175 4.522 4.350 -0.004 0.000 0.191 81 E C -0.361 176.146 176.600 -0.155 0.000 1.083 81 E CA -0.338 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 2.140 122.583 120.570 -0.211 0.000 2.352 82 I HA 0.091 4.258 4.170 -0.004 0.000 0.290 82 I C -1.946 173.805 176.117 -0.609 0.000 1.036 82 I CA -2.376 58.634 61.300 -0.483 0.000 1.336 82 I CB 1.008 38.631 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 -0.267 31.268 31.700 -0.276 0.000 1.757 84 W N 0.805 122.116 121.300 0.018 0.000 2.311 84 W HA -0.270 4.387 4.660 -0.005 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 -1.067 28.418 29.460 0.041 0.000 1.165 84 W HN 0.055 nan 8.180 nan 0.000 0.466 85 A N 0.569 123.542 122.820 0.254 0.000 1.883 85 A HA -0.272 4.045 4.320 -0.004 0.000 0.217 85 A C 1.706 179.348 177.584 0.097 0.000 1.186 85 A CA 2.061 54.186 52.037 0.147 0.000 0.624 85 A CB -1.003 18.058 19.000 0.102 0.000 0.822 85 A HN 0.451 nan 8.150 nan 0.000 0.444 86 E N -0.533 119.703 120.200 0.060 0.000 2.333 86 E HA -0.080 4.267 4.350 -0.004 0.000 0.198 86 E C 1.881 178.507 176.600 0.042 0.000 1.007 86 E CA 0.732 57.152 56.400 0.032 0.000 0.845 86 E CB -0.204 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 4.636 4.320 -0.004 0.000 0.210 87 A C 1.747 179.397 177.584 0.110 0.000 1.168 87 A CA 0.759 52.847 52.037 0.086 0.000 0.813 87 A CB 0.242 19.300 19.000 0.097 0.000 0.861 87 A HN 0.293 nan 8.150 nan 0.000 0.481 88 G N -1.322 107.548 108.800 0.116 0.000 2.131 88 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.223 88 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.223 88 G C 0.052 175.017 174.900 0.108 0.000 0.990 88 G CA 0.010 45.169 45.100 0.098 0.000 0.671 88 G HN 0.762 nan 8.290 nan 0.000 0.521 89 V N 1.401 121.414 119.914 0.164 0.000 2.387 89 V HA 0.526 4.644 4.120 -0.004 0.000 0.260 89 V C 1.666 177.792 176.094 0.054 0.000 1.054 89 V CA 0.960 63.347 62.300 0.146 0.000 0.967 89 V CB 0.779 32.811 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 4.072 3.960 -0.004 0.000 0.212 90 G HA3 0.115 4.072 3.960 -0.004 0.000 0.212 90 G C 0.415 175.262 174.900 -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 4.582 4.120 -0.004 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 33.556 31.823 -0.105 0.000 0.994 91 V HN -0.079 nan 8.190 nan 0.000 0.431 92 V N 6.556 126.204 119.914 -0.442 0.000 2.328 92 V HA 0.437 4.554 4.120 -0.004 0.000 0.278 92 V C 0.084 175.930 176.094 -0.413 0.000 1.021 92 V CA -0.331 61.557 62.300 -0.687 0.000 0.838 92 V CB 1.466 32.623 31.823 -1.109 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 0.273 4.441 4.170 -0.004 0.000 0.287 93 I C 0.320 176.374 176.117 -0.104 0.000 1.049 93 I CA 0.019 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 5.078 125.250 120.200 -0.046 0.000 2.256 94 E HA 0.249 4.596 4.350 -0.004 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 0.622 30.359 29.700 0.062 0.000 1.206 94 E HN 0.458 nan 8.360 nan 0.000 0.428 95 S N 2.072 117.842 115.700 0.116 0.000 2.573 95 S HA 0.011 4.478 4.470 -0.004 0.000 0.244 95 S C 1.283 175.937 174.600 0.090 0.000 0.984 95 S CA 0.175 58.438 58.200 0.105 0.000 1.001 95 S CB 0.013 63.281 63.200 0.113 0.000 0.788 95 S HN 0.641 nan 8.310 nan 0.000 0.456 96 T N -1.123 113.485 114.554 0.090 0.000 2.942 96 T HA 0.284 4.631 4.350 -0.004 0.000 0.265 96 T C 1.879 176.537 174.700 -0.070 0.000 1.062 96 T CA 1.106 63.211 62.100 0.009 0.000 1.139 96 T CB -0.507 68.320 68.868 -0.069 0.000 0.883 96 T HN 0.764 nan 8.240 nan 0.000 0.468 97 G N 0.450 109.209 108.800 -0.068 0.000 2.195 97 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.246 97 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.246 97 G C 0.906 175.711 174.900 -0.158 0.000 0.984 97 G CA 0.551 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 4.785 4.120 -0.004 0.000 0.294 98 V C 0.725 176.514 176.094 -0.507 0.000 1.404 98 V CA 0.179 62.179 62.300 -0.499 0.000 1.065 98 V CB -0.332 31.079 31.823 -0.685 0.000 0.904 98 V HN 0.316 nan 8.190 nan 0.000 0.435 99 F N 2.035 122.029 119.950 0.073 0.000 2.627 99 F HA 0.453 4.977 4.527 -0.004 0.000 0.329 99 F C 1.568 177.413 175.800 0.075 0.000 1.378 99 F CA -0.436 57.611 58.000 0.078 0.000 1.134 99 F CB 0.087 39.159 39.000 0.119 0.000 1.229 99 F HN 0.155 nan 8.300 nan 0.000 0.537 100 T N -4.752 109.903 114.554 0.167 0.000 3.057 100 T HA 0.153 4.500 4.350 -0.004 0.000 0.254 100 T C 0.634 175.397 174.700 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 0.804 121.273 120.400 0.114 0.000 2.348 101 D HA 0.664 5.302 4.640 -0.004 0.000 0.253 101 D C 1.325 177.683 176.300 0.097 0.000 1.161 101 D CA -0.025 54.028 54.000 0.088 0.000 0.876 101 D CB 0.536 41.384 40.800 0.080 0.000 1.160 101 D HN 0.432 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 4.315 4.320 -0.004 0.000 0.214 102 A C 1.599 179.219 177.584 0.059 0.000 1.160 102 A CA 1.345 53.427 52.037 0.076 0.000 0.725 102 A CB -0.058 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 0.207 120.638 120.400 0.051 0.000 2.084 103 D HA -0.096 4.542 4.640 -0.004 0.000 0.196 103 D C 1.873 178.178 176.300 0.008 0.000 0.985 103 D CA 1.361 55.380 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 0.038 4.356 4.320 -0.004 0.000 0.204 104 K C 1.966 178.496 176.600 -0.117 0.000 1.050 104 K CA 0.977 57.243 56.287 -0.035 0.000 0.942 104 K CB 0.006 32.573 32.500 0.113 0.000 0.724 104 K HN 0.014 nan 8.250 nan 0.000 0.446 105 A N 1.486 124.327 122.820 0.035 0.000 2.014 105 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 105 A C 2.237 179.843 177.584 0.036 0.000 1.163 105 A CA 1.879 53.970 52.037 0.090 0.000 0.652 105 A CB -0.673 18.438 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 4.378 4.320 -0.004 0.000 0.206 106 K C 2.221 178.799 176.600 -0.037 0.000 1.047 106 K CA 1.921 58.215 56.287 0.012 0.000 0.930 106 K CB -1.495 31.012 32.500 0.013 0.000 0.720 106 K HN 1.008 nan 8.250 nan 0.000 0.450 107 A N 0.746 123.479 122.820 -0.145 0.000 2.084 107 A HA -0.229 4.088 4.320 -0.004 0.000 0.221 107 A C 2.093 179.567 177.584 -0.184 0.000 1.161 107 A CA 1.582 53.493 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 0.775 nan 8.150 nan 0.000 0.457 108 H N -0.713 118.374 119.070 0.029 0.000 2.470 108 H HA 0.083 4.636 4.556 -0.004 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 29.597 29.762 -0.045 0.000 1.414 108 H HN 0.466 nan 8.280 nan 0.000 0.545 109 L N 1.117 122.412 121.223 0.121 0.000 2.017 109 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 109 L C 2.227 179.138 176.870 0.069 0.000 1.073 109 L CA 1.484 56.367 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 4.325 4.350 -0.004 0.000 0.189 110 E C 1.465 178.106 176.600 0.069 0.000 1.091 110 E CA 0.646 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 0.506 109.395 108.800 0.149 0.000 2.921 111 G HA2 0.274 4.232 3.960 -0.004 0.000 0.213 111 G HA3 0.274 4.232 3.960 -0.004 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 -1.212 107.699 108.800 0.185 0.000 2.192 112 G HA2 0.193 4.150 3.960 -0.004 0.000 0.193 112 G HA3 0.193 4.150 3.960 -0.004 0.000 0.193 112 G C 0.459 175.441 174.900 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 0.093 122.997 122.820 0.140 0.000 2.371 113 A HA 0.729 5.046 4.320 -0.004 0.000 0.257 113 A C 1.207 178.782 177.584 -0.015 0.000 1.089 113 A CA 0.821 52.860 52.037 0.002 0.000 0.794 113 A CB 0.495 19.391 19.000 -0.173 0.000 1.029 113 A HN 0.280 nan 8.150 nan 0.000 0.488 114 K N 0.249 120.625 120.400 -0.041 0.000 2.202 114 K HA 0.091 4.408 4.320 -0.004 0.000 0.201 114 K C -0.222 176.367 176.600 -0.019 0.000 1.051 114 K CA 0.761 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 1.445 121.833 120.400 -0.021 0.000 2.482 115 K HA 0.346 4.663 4.320 -0.004 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 4.093 123.999 119.914 -0.012 0.000 2.483 116 V HA 0.500 4.618 4.120 -0.004 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 1.625 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 5.726 126.253 120.570 -0.072 0.000 2.502 117 I HA 0.382 4.549 4.170 -0.004 0.000 0.276 117 I C -0.288 175.822 176.117 -0.012 0.000 1.057 117 I CA -0.244 61.023 61.300 -0.056 0.000 1.163 117 I CB 1.092 39.035 38.000 -0.095 0.000 1.288 117 I HN 0.471 nan 8.210 nan 0.000 0.479 118 I N 5.119 125.704 120.570 0.026 0.000 2.494 118 I HA -0.033 4.135 4.170 -0.004 0.000 0.289 118 I C 1.364 177.529 176.117 0.081 0.000 1.106 118 I CA 0.203 61.542 61.300 0.066 0.000 1.369 118 I CB 0.647 38.696 38.000 0.081 0.000 1.410 118 I HN 0.573 nan 8.210 nan 0.000 0.523 119 T N 3.378 117.998 114.554 0.111 0.000 3.792 119 T HA 0.590 4.938 4.350 -0.004 0.000 0.233 119 T C 0.119 174.924 174.700 0.175 0.000 0.860 119 T CA -0.249 61.980 62.100 0.216 0.000 0.915 119 T CB -0.399 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 1.101 123.994 122.820 0.121 0.000 2.515 120 A HA 0.762 5.079 4.320 -0.004 0.000 0.292 120 A C -3.159 174.456 177.584 0.051 0.000 1.065 120 A CA -1.616 50.447 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 -0.974 176.343 177.300 0.029 0.000 1.266 121 P CA -0.154 62.960 63.100 0.024 0.000 0.793 121 P CB 0.501 32.204 31.700 0.005 0.000 1.074 122 K N -0.482 119.942 120.400 0.041 0.000 2.588 122 K HA 0.497 4.814 4.320 -0.004 0.000 0.250 122 K C 0.010 176.634 176.600 0.039 0.000 0.972 122 K CA -0.193 56.115 56.287 0.035 0.000 0.821 122 K CB 0.456 32.978 32.500 0.036 0.000 1.249 122 K HN 0.647 nan 8.250 nan 0.000 0.442 123 G N 2.962 111.782 108.800 0.034 0.000 2.198 123 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.260 123 G HA3 -0.282 3.675 3.960 -0.004 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 -0.199 120.025 120.200 0.040 0.000 2.405 124 E HA 0.283 4.631 4.350 -0.004 0.000 0.253 124 E C 0.495 177.121 176.600 0.043 0.000 1.257 124 E CA 0.068 56.494 56.400 0.043 0.000 0.960 124 E CB 0.532 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 -0.224 120.205 120.400 0.050 0.000 2.137 125 D HA 0.235 4.872 4.640 -0.004 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 0.336 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 -0.716 119.821 120.570 -0.056 0.000 2.842 126 I HA 0.141 4.308 4.170 -0.004 0.000 0.297 126 I C -1.438 174.622 176.117 -0.094 0.000 1.380 126 I CA -0.320 60.894 61.300 -0.143 0.000 1.018 126 I CB 2.310 40.050 38.000 -0.435 0.000 1.311 126 I HN -0.306 nan 8.210 nan 0.000 0.439 127 T N 7.061 121.575 114.554 -0.067 0.000 2.794 127 T HA 0.623 4.971 4.350 -0.004 0.000 0.280 127 T C -0.434 174.236 174.700 -0.049 0.000 0.987 127 T CA -0.195 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 2.668 123.207 120.570 -0.052 0.000 2.646 128 I HA 0.594 4.762 4.170 -0.004 0.000 0.299 128 I C -0.881 175.216 176.117 -0.034 0.000 1.036 128 I CA -1.023 60.251 61.300 -0.044 0.000 1.074 128 I CB 2.284 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 6.288 126.193 119.914 -0.015 0.000 2.488 129 V HA 0.303 4.421 4.120 -0.004 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 1.725 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 3.679 123.217 119.600 -0.104 0.000 2.303 130 M HA 0.271 4.749 4.480 -0.004 0.000 0.350 130 M C 1.406 177.566 176.300 -0.233 0.000 1.518 130 M CA 1.479 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 3.753 3.960 -0.004 0.000 0.209 131 G HA3 -0.205 3.753 3.960 -0.004 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 1.859 121.814 119.914 0.069 0.000 2.484 132 V HA 0.193 4.311 4.120 -0.004 0.000 0.236 132 V C 1.587 177.756 176.094 0.125 0.000 1.062 132 V CA 2.020 64.372 62.300 0.086 0.000 1.081 132 V CB -0.035 31.815 31.823 0.046 0.000 0.751 132 V HN 0.738 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 4.717 4.740 -0.004 0.000 0.270 133 N C 1.176 176.741 175.510 0.092 0.000 1.354 133 N CA -0.107 52.993 53.050 0.083 0.000 0.889 133 N CB -0.538 37.972 38.487 0.038 0.000 1.285 133 N HN 0.691 nan 8.380 nan 0.000 0.503 134 H N -0.958 118.109 119.070 -0.005 0.000 2.521 134 H HA 0.044 4.597 4.556 -0.004 0.000 0.286 134 H C 1.146 176.503 175.328 0.048 0.000 1.034 134 H CA 1.483 57.531 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 1.554 121.508 120.200 -0.409 0.000 2.482 135 E HA 0.320 4.668 4.350 -0.004 0.000 0.196 135 E C 2.264 178.819 176.600 -0.074 0.000 1.047 135 E CA 0.670 56.901 56.400 -0.282 0.000 0.869 135 E CB -0.480 29.049 29.700 -0.285 0.000 0.836 135 E HN 0.761 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 4.539 4.320 -0.004 0.000 0.217 136 A C 1.263 178.916 177.584 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 0.961 121.252 120.300 -0.015 0.000 2.223 137 Y HA 0.348 4.896 4.550 -0.004 0.000 0.352 137 Y C -1.429 174.568 175.900 0.163 0.000 1.293 137 Y CA -0.760 57.378 58.100 0.064 0.000 1.601 137 Y CB 0.711 39.177 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 0.401 177.625 177.300 -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 4.482 4.470 -0.004 0.000 0.223 139 S C 2.251 176.801 174.600 -0.084 0.000 1.030 139 S CA 1.868 60.021 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 0.396 120.705 120.500 -0.318 0.000 2.344 140 R HA 0.327 4.665 4.340 -0.004 0.000 0.209 140 R C 0.204 176.126 176.300 -0.630 0.000 0.886 140 R CA 0.268 56.121 56.100 -0.412 0.000 1.040 140 R CB -0.788 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 0.351 119.168 119.070 -0.421 0.000 2.640 141 H HA 0.414 4.968 4.556 -0.004 0.000 0.297 141 H C 0.002 175.134 175.328 -0.327 0.000 1.073 141 H CA -0.794 55.083 56.048 -0.286 0.000 1.305 141 H CB 1.097 30.911 29.762 0.086 0.000 1.404 141 H HN 0.353 nan 8.280 nan 0.000 0.459 142 H N 2.385 121.594 119.070 0.231 0.000 2.545 142 H HA 0.201 4.755 4.556 -0.004 0.000 0.251 142 H C 0.360 175.746 175.328 0.096 0.000 0.934 142 H CA 0.200 56.335 56.048 0.146 0.000 1.116 142 H CB 1.026 30.842 29.762 0.090 0.000 1.439 142 H HN 0.433 nan 8.280 nan 0.000 0.445 143 I N 3.126 123.787 120.570 0.153 0.000 2.307 143 I HA 0.218 4.386 4.170 -0.004 0.000 0.287 143 I C -0.483 175.664 176.117 0.051 0.000 1.054 143 I CA -0.173 61.186 61.300 0.099 0.000 1.218 143 I CB 0.584 38.644 38.000 0.101 0.000 1.398 143 I HN -0.094 nan 8.210 nan 0.000 0.475 144 I N 4.755 125.332 120.570 0.012 0.000 2.412 144 I HA 0.282 4.449 4.170 -0.004 0.000 0.296 144 I C 0.410 176.510 176.117 -0.029 0.000 0.987 144 I CA -0.264 61.012 61.300 -0.039 0.000 1.180 144 I CB 1.865 39.798 38.000 -0.112 0.000 1.340 144 I HN 0.443 nan 8.210 nan 0.000 0.455 145 S N 3.412 119.098 115.700 -0.024 0.000 2.525 145 S HA 0.312 4.779 4.470 -0.004 0.000 0.290 145 S C 0.232 174.827 174.600 -0.009 0.000 1.152 145 S CA -0.547 57.655 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 2.735 121.450 118.700 0.024 0.000 2.238 146 N HA 0.430 5.168 4.740 -0.004 0.000 0.222 146 N C 0.190 175.755 175.510 0.092 0.000 1.133 146 N CA 0.645 53.697 53.050 0.002 0.000 0.854 146 N CB 0.026 38.470 38.487 -0.071 0.000 1.041 146 N HN 1.035 nan 8.380 nan 0.000 0.510 147 A N -0.771 122.109 122.820 0.099 0.000 6.643 147 A HA -0.111 4.206 4.320 -0.004 0.000 0.230 147 A C 0.333 178.022 177.584 0.174 0.000 2.273 147 A CA 0.368 52.466 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 -1.054 114.697 115.700 0.086 0.000 2.669 148 S HA 0.464 4.931 4.470 -0.004 0.000 0.270 148 S C 1.641 176.275 174.600 0.057 0.000 1.225 148 S CA 0.118 58.321 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 -0.161 119.094 119.300 -0.075 0.000 2.429 149 C HA -0.035 4.423 4.460 -0.004 0.000 0.277 149 C C 2.575 177.568 174.990 0.005 0.000 1.262 149 C CA 1.167 60.245 59.018 0.099 0.000 1.733 149 C CB -2.328 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 1.356 115.906 114.554 -0.006 0.000 2.708 150 T HA -0.131 4.216 4.350 -0.004 0.000 0.266 150 T C 1.876 176.474 174.700 -0.169 0.000 1.037 150 T CA 2.434 64.440 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 2.344 116.855 114.554 -0.072 0.000 2.849 151 T HA -0.080 4.268 4.350 -0.004 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 -0.285 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 4.702 4.740 -0.004 0.000 0.179 152 N C 2.123 177.585 175.510 -0.081 0.000 1.032 152 N CA 1.111 54.149 53.050 -0.019 0.000 0.898 152 N CB 0.039 38.550 38.487 0.039 0.000 0.971 152 N HN 0.511 nan 8.380 nan 0.000 0.441 153 S N 0.457 116.015 115.700 -0.236 0.000 2.425 153 S HA 0.088 4.556 4.470 -0.004 0.000 0.225 153 S C 2.067 176.620 174.600 -0.078 0.000 1.024 153 S CA 0.091 58.144 58.200 -0.246 0.000 0.951 153 S CB -0.293 62.497 63.200 -0.683 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 4.439 4.340 -0.004 0.000 0.205 154 L C 3.287 180.211 176.870 0.091 0.000 1.073 154 L CA 1.088 55.977 54.840 0.080 0.000 0.745 154 L CB -1.118 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 0.796 123.660 122.820 0.073 0.000 1.903 155 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 155 A C 0.006 177.614 177.584 0.039 0.000 1.191 155 A CA 2.301 54.376 52.037 0.063 0.000 0.638 155 A CB -2.004 17.025 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 1.047 64.165 63.100 0.029 0.000 0.817 156 P CB -0.040 31.682 31.700 0.037 0.000 0.785 157 V N -0.968 118.969 119.914 0.039 0.000 2.407 157 V HA -0.164 3.953 4.120 -0.004 0.000 0.245 157 V C 2.344 178.443 176.094 0.008 0.000 1.041 157 V CA 1.489 63.811 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 0.006 119.604 119.600 -0.003 0.000 2.213 158 M HA -0.185 4.293 4.480 -0.004 0.000 0.263 158 M C 2.177 178.449 176.300 -0.046 0.000 1.062 158 M CA 1.694 56.959 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 0.517 120.905 120.400 -0.020 0.000 2.025 159 K HA -0.109 4.209 4.320 -0.004 0.000 0.207 159 K C 1.859 178.430 176.600 -0.049 0.000 1.049 159 K CA 1.237 57.508 56.287 -0.026 0.000 0.933 159 K CB 0.059 32.556 32.500 -0.007 0.000 0.714 159 K HN 0.099 nan 8.250 nan 0.000 0.438 160 V N 2.109 121.994 119.914 -0.048 0.000 2.287 160 V HA -0.275 3.842 4.120 -0.004 0.000 0.248 160 V C 2.391 178.404 176.094 -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 4.130 4.340 -0.004 0.000 0.208 161 L C 2.641 179.487 176.870 -0.041 0.000 1.077 161 L CA 2.058 56.889 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 4.132 4.350 -0.004 0.000 0.194 162 E C 1.911 178.473 176.600 -0.064 0.000 0.988 162 E CA 1.371 57.743 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 -0.531 119.607 120.200 -0.103 0.000 2.170 163 E HA 0.020 4.367 4.350 -0.004 0.000 0.191 163 E C 1.893 178.387 176.600 -0.176 0.000 0.981 163 E CA 0.715 57.046 56.400 -0.114 0.000 0.830 163 E CB 0.024 29.663 29.700 -0.102 0.000 0.775 163 E HN 0.370 nan 8.360 nan 0.000 0.470 164 A N 0.340 122.955 122.820 -0.342 0.000 1.911 164 A HA 0.021 4.338 4.320 -0.004 0.000 0.212 164 A C 1.385 178.703 177.584 -0.443 0.000 1.189 164 A CA 0.771 52.464 52.037 -0.573 0.000 0.639 164 A CB -0.030 18.262 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 4.986 4.527 -0.005 0.000 0.310 165 F C 1.204 176.987 175.800 -0.028 0.000 1.097 165 F CA -0.255 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 0.342 nan 8.300 nan 0.000 0.591 166 G N 1.541 110.407 108.800 0.109 0.000 2.999 166 G HA2 0.025 3.983 3.960 -0.004 0.000 0.686 166 G HA3 0.025 3.983 3.960 -0.004 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 3.091 123.004 119.914 -0.001 0.000 2.555 167 V HA 0.561 4.679 4.120 -0.004 0.000 0.302 167 V C 1.086 177.160 176.094 -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 33.560 31.823 -0.093 0.000 0.991 167 V HN 0.962 nan 8.190 nan 0.000 0.434 168 E N 2.388 122.568 120.200 -0.034 0.000 2.206 168 E HA 0.245 4.592 4.350 -0.004 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 0.679 30.371 29.700 -0.014 0.000 0.841 168 E HN 0.600 nan 8.360 nan 0.000 0.477 169 K N -1.103 119.274 120.400 -0.037 0.000 2.548 169 K HA 0.682 5.000 4.320 -0.004 0.000 0.282 169 K C -1.698 174.871 176.600 -0.051 0.000 1.006 169 K CA -0.601 55.674 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 1.387 124.204 122.820 -0.005 0.000 2.594 170 A HA 0.687 5.005 4.320 -0.004 0.000 0.296 170 A C -1.960 175.758 177.584 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 5.229 4.340 -0.004 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 -0.102 119.572 119.600 0.123 0.000 2.578 172 M HA 0.683 5.161 4.480 -0.004 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 2.193 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 0.809 115.356 114.554 -0.011 0.000 2.861 173 T HA 0.684 5.031 4.350 -0.004 0.000 0.287 173 T C -1.228 173.489 174.700 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 70.683 68.868 -0.005 0.000 0.996 173 T HN 0.842 nan 8.240 nan 0.000 0.448 174 T N 2.382 116.973 114.554 0.061 0.000 2.797 174 T HA 0.568 4.916 4.350 -0.004 0.000 0.279 174 T C -0.646 174.129 174.700 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 0.321 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 4.516 4.120 -0.004 0.000 0.276 175 V C 0.081 176.225 176.094 0.084 0.000 1.028 175 V CA -0.715 61.629 62.300 0.074 0.000 0.860 175 V CB 0.733 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 5.026 4.556 -0.003 0.000 0.359 176 H C -0.121 175.168 175.328 -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 4.494 4.470 -0.004 0.000 0.266 177 S C -0.389 174.177 174.600 -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 63.017 63.200 -0.357 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 5.129 4.550 -0.004 0.000 0.334 178 Y C 0.791 176.748 175.900 0.096 0.000 1.266 178 Y CA -1.125 57.029 58.100 0.089 0.000 1.391 178 Y CB -0.558 37.930 38.460 0.046 0.000 1.306 178 Y HN 0.644 nan 8.280 nan 0.000 0.558 179 T N -2.357 112.412 114.554 0.359 0.000 2.858 179 T HA 0.302 4.650 4.350 -0.004 0.000 0.285 179 T C 0.317 175.121 174.700 0.174 0.000 1.052 179 T CA -1.059 61.187 62.100 0.242 0.000 1.009 179 T CB 1.156 70.125 68.868 0.168 0.000 1.241 179 T HN 0.574 nan 8.240 nan 0.000 0.542 180 N N 1.291 120.063 118.700 0.121 0.000 2.609 180 N HA -0.048 4.689 4.740 -0.004 0.000 0.190 180 N C 0.950 176.500 175.510 0.067 0.000 1.157 180 N CA 0.628 53.724 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 -1.163 119.288 120.400 0.084 0.000 2.340 181 D HA -0.023 4.615 4.640 -0.004 0.000 0.220 181 D C 0.376 176.780 176.300 0.173 0.000 1.039 181 D CA 0.228 54.297 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 -0.277 119.583 119.800 0.100 0.000 2.252 182 Q HA 0.471 4.809 4.340 -0.004 0.000 0.256 182 Q C -0.222 175.800 176.000 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 0.866 121.374 120.500 0.013 0.000 2.536 183 R HA 0.212 4.549 4.340 -0.004 0.000 0.279 183 R C 0.515 176.774 176.300 -0.067 0.000 1.001 183 R CA -0.447 55.650 56.100 -0.005 0.000 1.027 183 R CB 0.618 30.927 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 4.603 4.340 -0.004 0.000 0.205 184 L C 0.072 176.899 176.870 -0.072 0.000 1.083 184 L CA 1.598 56.373 54.840 -0.109 0.000 0.790 184 L CB 0.192 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 4.706 4.340 -0.004 0.000 0.258 185 L C -0.790 176.070 176.870 -0.015 0.000 1.024 185 L CA -1.147 53.677 54.840 -0.027 0.000 0.825 185 L CB 1.476 43.522 42.059 -0.021 0.000 1.386 185 L HN -0.224 nan 8.230 nan 0.000 0.417 186 D N 2.363 122.757 120.400 -0.010 0.000 2.570 186 D HA 0.284 4.921 4.640 -0.004 0.000 0.243 186 D C -0.783 175.520 176.300 0.005 0.000 1.171 186 D CA 0.805 54.803 54.000 -0.003 0.000 0.879 186 D CB 0.377 41.176 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 4.684 4.340 -0.004 0.000 0.258 187 L C -2.334 174.567 176.870 0.051 0.000 0.942 187 L CA -1.730 53.126 54.840 0.026 0.000 0.855 187 L CB 2.188 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 1.166 121.681 120.400 0.191 0.000 2.209 191 K HA -0.069 4.248 4.320 -0.004 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 32.445 32.500 0.063 0.000 0.729 191 K HN 0.489 nan 8.250 nan 0.000 0.451 192 D N -0.135 120.468 120.400 0.338 0.000 2.381 192 D HA 0.262 4.899 4.640 -0.004 0.000 0.235 192 D C 0.708 176.992 176.300 -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 3.296 124.515 121.223 -0.007 0.000 2.642 193 L HA -0.069 4.268 4.340 -0.004 0.000 0.236 193 L C 2.127 178.968 176.870 -0.048 0.000 1.169 193 L CA 0.486 55.317 54.840 -0.015 0.000 0.851 193 L CB -0.142 41.916 42.059 -0.002 0.000 0.968 193 L HN 0.235 nan 8.230 nan 0.000 0.453 194 R N -0.033 120.416 120.500 -0.084 0.000 2.074 194 R HA 0.071 4.409 4.340 -0.004 0.000 0.218 194 R C 2.083 178.301 176.300 -0.138 0.000 1.137 194 R CA 0.475 56.523 56.100 -0.086 0.000 0.998 194 R CB -0.359 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 4.403 4.340 -0.004 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 4.293 4.320 -0.004 0.000 0.209 196 A C 0.362 177.931 177.584 -0.024 0.000 1.171 196 A CA 0.520 52.537 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 4.883 4.340 -0.004 0.000 0.279 197 R C 0.100 176.383 176.300 -0.029 0.000 0.976 197 R CA -0.142 55.940 56.100 -0.029 0.000 0.978 197 R CB 0.514 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 0.033 4.350 4.320 -0.004 0.000 0.289 198 A C 1.505 179.069 177.584 -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 2.370 125.150 122.820 -0.067 0.000 2.084 199 A HA 0.080 4.398 4.320 -0.004 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 1.731 nan 8.150 nan 0.000 0.457 200 A N -0.650 122.149 122.820 -0.036 0.000 2.348 200 A HA 0.438 4.755 4.320 -0.004 0.000 0.224 200 A C 1.312 178.941 177.584 0.074 0.000 1.227 200 A CA 0.545 52.622 52.037 0.066 0.000 0.885 200 A CB -0.248 18.764 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 0.450 4.618 4.170 -0.004 0.000 0.330 201 I C -0.799 175.336 176.117 0.030 0.000 1.572 201 I CA -0.484 60.836 61.300 0.032 0.000 1.104 201 I CB 0.081 38.090 38.000 0.015 0.000 1.240 201 I HN -0.078 nan 8.210 nan 0.000 0.475 202 N N 1.223 119.949 118.700 0.043 0.000 2.610 202 N HA 0.587 5.325 4.740 -0.004 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 3.121 41.622 38.487 0.022 0.000 1.521 202 N HN 0.061 nan 8.380 nan 0.000 0.497 203 I N 1.632 122.221 120.570 0.032 0.000 2.404 203 I HA 0.453 4.620 4.170 -0.004 0.000 0.293 203 I C -0.504 175.627 176.117 0.024 0.000 0.992 203 I CA -0.508 60.812 61.300 0.033 0.000 1.149 203 I CB 1.392 39.407 38.000 0.025 0.000 1.315 203 I HN 0.289 nan 8.210 nan 0.000 0.446 204 I N 8.458 129.043 120.570 0.025 0.000 2.439 204 I HA 0.329 4.497 4.170 -0.004 0.000 0.283 204 I C -2.482 173.635 176.117 -0.000 0.000 1.023 204 I CA -1.914 59.390 61.300 0.007 0.000 1.100 204 I CB 1.945 39.946 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 -0.072 63.021 63.100 -0.011 0.000 0.776 205 P CB 1.130 32.823 31.700 -0.010 0.000 0.888 206 T N 0.599 115.135 114.554 -0.030 0.000 2.868 206 T HA 0.522 4.870 4.350 -0.004 0.000 0.306 206 T C -0.717 173.956 174.700 -0.045 0.000 1.224 206 T CA -0.483 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 5.002 4.350 -0.004 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 -0.149 114.364 114.554 -0.068 0.000 2.868 208 T HA 0.635 4.982 4.350 -0.004 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 0.411 109.156 108.800 -0.092 0.000 3.441 209 G HA2 0.477 4.434 3.960 -0.004 0.000 0.263 209 G HA3 0.477 4.434 3.960 -0.004 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 0.162 4.480 4.320 -0.004 0.000 0.219 210 A C 2.700 180.151 177.584 -0.222 0.000 1.182 210 A CA 2.455 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 0.778 nan 8.150 nan 0.000 0.448 211 A N -0.318 122.273 122.820 -0.382 0.000 1.835 211 A HA -0.155 4.162 4.320 -0.004 0.000 0.215 211 A C 2.087 179.402 177.584 -0.448 0.000 1.199 211 A CA 1.889 53.448 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 4.120 4.320 -0.004 0.000 0.212 212 K C 2.103 178.677 176.600 -0.043 0.000 1.050 212 K CA 1.478 57.708 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 4.196 4.320 -0.004 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 0.222 114.791 114.554 0.026 0.000 2.915 214 T HA 0.020 4.367 4.350 -0.004 0.000 0.269 214 T C 2.047 176.815 174.700 0.114 0.000 1.071 214 T CA 1.105 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 0.599 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 0.073 4.391 4.320 -0.004 0.000 0.219 215 A C 2.150 179.765 177.584 0.051 0.000 1.156 215 A CA 0.869 52.957 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 -0.494 120.753 121.223 0.039 0.000 2.217 216 L HA -0.105 4.232 4.340 -0.004 0.000 0.211 216 L C 2.169 179.054 176.870 0.024 0.000 1.107 216 L CA 1.269 56.124 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 -4.503 115.430 119.914 0.032 0.000 3.661 217 V HA 0.208 4.326 4.120 -0.004 0.000 0.271 217 V C 0.763 176.876 176.094 0.032 0.000 1.315 217 V CA -0.053 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 4.775 4.340 -0.004 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 2.315 44.397 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 1.545 178.860 177.300 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 -0.674 115.036 115.700 0.017 0.000 2.440 220 S HA -0.114 4.354 4.470 -0.004 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 -1.468 61.731 63.200 -0.001 0.000 0.774 220 S HN 0.156 nan 8.310 nan 0.000 0.501 221 L N 0.061 121.300 121.223 0.028 0.000 2.592 221 L HA 0.267 4.604 4.340 -0.004 0.000 0.227 221 L C 0.856 177.774 176.870 0.081 0.000 1.127 221 L CA -0.161 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 1.585 122.020 120.400 0.059 0.000 2.405 222 K HA 0.109 4.426 4.320 -0.004 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 -0.339 32.183 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 3.647 3.960 -0.004 0.000 0.253 223 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.253 223 G C 0.550 175.488 174.900 0.063 0.000 0.979 223 G CA 0.420 45.550 45.100 0.050 0.000 0.641 223 G HN 0.638 nan 8.290 nan 0.000 0.530 224 R N -1.059 119.494 120.500 0.087 0.000 2.543 224 R HA 0.495 4.832 4.340 -0.004 0.000 0.323 224 R C -0.422 175.980 176.300 0.170 0.000 1.002 224 R CA -0.211 55.942 56.100 0.088 0.000 1.106 224 R CB 0.787 31.112 30.300 0.042 0.000 1.280 224 R HN 0.238 nan 8.270 nan 0.000 0.549 225 F N 0.905 120.853 119.950 -0.004 0.000 2.574 225 F HA 0.506 5.030 4.527 -0.005 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 2.010 41.006 39.000 -0.007 0.000 1.219 225 F HN -0.138 nan 8.300 nan 0.000 0.445 226 D N 1.530 121.974 120.400 0.073 0.000 2.665 226 D HA 0.737 5.375 4.640 -0.004 0.000 0.287 226 D C -0.846 175.353 176.300 -0.168 0.000 1.266 226 D CA 0.202 54.126 54.000 -0.127 0.000 0.830 226 D CB 2.331 43.115 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 4.536 3.960 -0.004 0.000 0.310 227 G HA3 0.578 4.536 3.960 -0.004 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 5.374 4.480 -0.004 0.000 0.273 228 M C -1.274 175.007 176.300 -0.032 0.000 1.286 228 M CA -0.529 54.745 55.300 -0.043 0.000 0.807 228 M CB 1.948 34.533 32.600 -0.025 0.000 1.684 228 M HN 1.754 nan 8.290 nan 0.000 0.458 229 A N 1.416 124.221 122.820 -0.025 0.000 2.549 229 A HA 0.862 5.179 4.320 -0.004 0.000 0.297 229 A C -2.189 175.398 177.584 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 4.901 4.340 -0.004 0.000 0.274 230 L C -0.341 176.567 176.870 0.064 0.000 0.988 230 L CA -0.876 53.986 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 2.724 123.259 120.500 0.059 0.000 2.312 231 R HA 0.673 5.010 4.340 -0.004 0.000 0.311 231 R C -0.587 175.764 176.300 0.085 0.000 1.004 231 R CA -0.563 55.594 56.100 0.095 0.000 0.902 231 R CB 2.038 32.397 30.300 0.098 0.000 1.073 231 R HN 0.476 nan 8.270 nan 0.000 0.457 232 V N -0.304 119.653 119.914 0.071 0.000 3.001 232 V HA 0.531 4.649 4.120 -0.004 0.000 0.314 232 V C -2.380 173.739 176.094 0.041 0.000 1.099 232 V CA -2.783 59.549 62.300 0.052 0.000 0.989 232 V CB 2.274 34.110 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 0.011 177.281 177.300 -0.050 0.000 1.553 233 P CA 0.822 64.002 63.100 0.133 0.000 0.901 233 P CB -0.996 30.780 31.700 0.126 0.000 1.816 234 T N -4.839 109.510 114.554 -0.343 0.000 2.916 234 T HA 0.690 5.037 4.350 -0.004 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 -0.383 0.000 1.009 234 T CB 2.183 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 0.830 123.347 122.820 -0.505 0.000 1.911 235 A HA 0.472 4.789 4.320 -0.004 0.000 0.212 235 A C 1.285 178.698 177.584 -0.286 0.000 1.189 235 A CA 1.053 52.831 52.037 -0.431 0.000 0.639 235 A CB -0.467 18.457 19.000 -0.127 0.000 0.839 235 A HN 1.031 nan 8.150 nan 0.000 0.449 236 T N -2.179 112.232 114.554 -0.237 0.000 2.894 236 T HA 0.554 4.901 4.350 -0.004 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 1.385 70.208 68.868 -0.075 0.000 1.192 236 T HN 1.975 nan 8.240 nan 0.000 0.491 237 G N 1.965 110.643 108.800 -0.203 0.000 2.885 237 G HA2 0.360 4.318 3.960 -0.004 0.000 0.685 237 G HA3 0.360 4.318 3.960 -0.004 0.000 0.685 237 G C -0.728 173.980 174.900 -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 -0.073 115.373 115.700 -0.423 0.000 2.776 238 S HA 0.870 5.338 4.470 -0.004 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 64.707 63.200 -1.167 0.000 1.199 238 S HN 1.512 nan 8.310 nan 0.000 0.514 239 I N 1.049 121.485 120.570 -0.222 0.000 2.649 239 I HA 0.410 4.577 4.170 -0.004 0.000 0.289 239 I C -1.343 174.855 176.117 0.135 0.000 1.222 239 I CA -0.032 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 4.887 120.760 115.700 0.288 0.000 2.480 240 S HA 0.291 4.758 4.470 -0.004 0.000 0.286 240 S C -0.744 173.852 174.600 -0.008 0.000 1.180 240 S CA -0.310 58.011 58.200 0.201 0.000 1.075 240 S CB 0.979 64.311 63.200 0.220 0.000 0.996 240 S HN 0.564 nan 8.310 nan 0.000 0.487 241 D N 3.485 123.817 120.400 -0.113 0.000 2.477 241 D HA 0.342 4.980 4.640 -0.004 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 0.062 40.662 40.800 -0.332 0.000 1.026 241 D HN 0.347 nan 8.370 nan 0.000 0.515 242 I N 1.913 122.333 120.570 -0.251 0.000 2.396 242 I HA 0.275 4.443 4.170 -0.004 0.000 0.292 242 I C 0.365 176.400 176.117 -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 0.141 nan 8.210 nan 0.000 0.496 243 T N 5.570 120.085 114.554 -0.065 0.000 2.934 243 T HA 0.593 4.941 4.350 -0.004 0.000 0.328 243 T C -0.276 174.395 174.700 -0.048 0.000 1.068 243 T CA -0.508 61.552 62.100 -0.066 0.000 1.018 243 T CB 1.089 69.927 68.868 -0.050 0.000 1.009 243 T HN 0.672 nan 8.240 nan 0.000 0.471 244 A N 2.996 125.777 122.820 -0.066 0.000 2.312 244 A HA 0.830 5.147 4.320 -0.004 0.000 0.328 244 A C -0.699 176.851 177.584 -0.056 0.000 1.158 244 A CA -0.699 51.291 52.037 -0.078 0.000 0.821 244 A CB 0.771 19.717 19.000 -0.089 0.000 1.170 244 A HN 0.662 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 4.811 4.340 -0.004 0.000 0.281 245 L C -0.531 176.317 176.870 -0.037 0.000 1.033 245 L CA -0.004 54.812 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 4.705 4.340 -0.004 0.000 0.256 246 L C 1.171 178.034 176.870 -0.012 0.000 1.136 246 L CA -0.530 54.300 54.840 -0.017 0.000 0.804 246 L CB 0.456 42.498 42.059 -0.027 0.000 1.181 246 L HN 0.500 nan 8.230 nan 0.000 0.469 247 K N 0.471 120.878 120.400 0.013 0.000 2.458 247 K HA 0.069 4.387 4.320 -0.004 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 -0.578 119.915 120.500 -0.012 0.000 2.728 248 R HA 0.237 4.574 4.340 -0.004 0.000 0.274 248 R C -1.625 174.626 176.300 -0.082 0.000 1.030 248 R CA -0.878 55.206 56.100 -0.027 0.000 0.876 248 R CB 0.984 31.288 30.300 0.006 0.000 1.259 248 R HN -0.162 nan 8.270 nan 0.000 0.468 249 E N 1.191 121.343 120.200 -0.081 0.000 2.283 249 E HA 0.398 4.745 4.350 -0.004 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 0.704 4.822 4.120 -0.004 0.000 0.312 250 V C -0.152 175.833 176.094 -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 33.175 31.823 -0.597 0.000 1.071 250 V HN 0.801 nan 8.190 nan 0.000 0.441 251 T N -2.105 112.359 114.554 -0.151 0.000 2.924 251 T HA 0.764 5.111 4.350 -0.004 0.000 0.291 251 T C 1.085 175.748 174.700 -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 1.063 123.871 122.820 -0.021 0.000 1.927 252 A HA -0.149 4.168 4.320 -0.004 0.000 0.220 252 A C 2.039 179.651 177.584 0.047 0.000 1.185 252 A CA 2.172 54.219 52.037 0.016 0.000 0.639 252 A CB -1.175 17.844 19.000 0.032 0.000 0.820 252 A HN 0.925 nan 8.150 nan 0.000 0.451 253 E N 0.115 120.339 120.200 0.041 0.000 2.118 253 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 253 E C 1.943 178.590 176.600 0.078 0.000 0.992 253 E CA 1.592 58.029 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 0.786 nan 8.360 nan 0.000 0.458 254 E N -0.049 120.191 120.200 0.066 0.000 2.072 254 E HA -0.112 4.235 4.350 -0.004 0.000 0.190 254 E C 2.131 178.912 176.600 0.302 0.000 0.982 254 E CA 1.010 57.496 56.400 0.143 0.000 0.803 254 E CB 0.009 29.754 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 3.809 4.120 -0.004 0.000 0.245 255 V C 1.844 178.095 176.094 0.262 0.000 1.046 255 V CA 2.114 64.612 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 0.080 118.900 118.700 0.200 0.000 2.149 256 N HA -0.179 4.559 4.740 -0.004 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 4.348 4.320 -0.004 0.000 0.218 257 A C 2.272 179.821 177.584 -0.058 0.000 1.169 257 A CA 1.532 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 -0.195 122.633 122.820 0.014 0.000 1.897 258 A HA 0.056 4.374 4.320 -0.004 0.000 0.215 258 A C 2.135 179.671 177.584 -0.080 0.000 1.181 258 A CA 1.294 53.290 52.037 -0.069 0.000 0.620 258 A CB -0.519 18.397 19.000 -0.140 0.000 0.821 258 A HN 0.452 nan 8.150 nan 0.000 0.443 259 L N -0.452 120.761 121.223 -0.016 0.000 2.017 259 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 259 L C 2.636 179.440 176.870 -0.110 0.000 1.073 259 L CA 1.896 56.746 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 0.445 nan 8.230 nan 0.000 0.432 260 K N 0.559 120.707 120.400 -0.419 0.000 2.147 260 K HA -0.186 4.131 4.320 -0.004 0.000 0.205 260 K C 2.015 178.422 176.600 -0.323 0.000 1.049 260 K CA 1.390 57.223 56.287 -0.756 0.000 0.936 260 K CB -0.006 31.767 32.500 -1.213 0.000 0.722 260 K HN 0.293 nan 8.250 nan 0.000 0.446 261 A N 0.670 123.362 122.820 -0.212 0.000 1.970 261 A HA 0.079 4.396 4.320 -0.004 0.000 0.216 261 A C 2.214 179.747 177.584 -0.085 0.000 1.170 261 A CA 1.247 53.208 52.037 -0.127 0.000 0.645 261 A CB -0.397 18.540 19.000 -0.105 0.000 0.816 261 A HN 0.432 nan 8.150 nan 0.000 0.447 262 A N 0.070 122.844 122.820 -0.078 0.000 1.898 262 A HA 0.220 4.538 4.320 -0.004 0.000 0.216 262 A C 2.418 179.990 177.584 -0.019 0.000 1.181 262 A CA 1.754 53.766 52.037 -0.043 0.000 0.620 262 A CB -0.878 18.101 19.000 -0.035 0.000 0.819 262 A HN 0.992 nan 8.150 nan 0.000 0.442 263 A N -0.650 122.158 122.820 -0.021 0.000 2.067 263 A HA -0.078 4.240 4.320 -0.004 0.000 0.219 263 A C 1.758 179.351 177.584 0.014 0.000 1.158 263 A CA 1.608 53.653 52.037 0.013 0.000 0.661 263 A CB -0.293 18.735 19.000 0.046 0.000 0.801 263 A HN 0.605 nan 8.150 nan 0.000 0.452 264 E N -1.549 118.641 120.200 -0.015 0.000 2.481 264 E HA 0.217 4.565 4.350 -0.004 0.000 0.198 264 E C 1.352 177.950 176.600 -0.002 0.000 1.027 264 E CA 0.255 56.653 56.400 -0.004 0.000 0.900 264 E CB 0.495 30.181 29.700 -0.024 0.000 0.993 264 E HN 0.559 nan 8.360 nan 0.000 0.482 265 G N 0.939 109.735 108.800 -0.007 0.000 2.667 265 G HA2 0.065 4.023 3.960 -0.004 0.000 0.209 265 G HA3 0.065 4.023 3.960 -0.004 0.000 0.209 265 G C -1.429 173.475 174.900 0.006 0.000 1.963 265 G CA -0.224 44.873 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 1.415 178.726 177.300 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 -1.335 119.898 121.223 0.017 0.000 2.685 267 L HA 0.143 4.480 4.340 -0.004 0.000 0.233 267 L C 1.053 177.951 176.870 0.048 0.000 1.173 267 L CA -0.383 54.472 54.840 0.025 0.000 0.961 267 L CB -0.431 41.645 42.059 0.028 0.000 1.217 267 L HN -0.043 nan 8.230 nan 0.000 0.478 268 K N 0.466 120.894 120.400 0.046 0.000 2.485 268 K HA 0.130 4.448 4.320 -0.004 0.000 0.277 268 K C 1.319 177.972 176.600 0.089 0.000 0.990 268 K CA 1.058 57.391 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 0.216 nan 8.250 nan 0.000 0.488 269 G N 3.221 112.125 108.800 0.173 0.000 2.347 269 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.247 269 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.247 269 G C 0.795 175.739 174.900 0.073 0.000 1.037 269 G CA 0.590 45.729 45.100 0.065 0.000 0.622 269 G HN 0.618 nan 8.290 nan 0.000 0.521 270 I N -0.378 120.286 120.570 0.156 0.000 2.899 270 I HA 0.419 4.587 4.170 -0.004 0.000 0.257 270 I C 0.959 177.219 176.117 0.238 0.000 1.115 270 I CA 0.157 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 5.110 4.340 -0.004 0.000 0.282 271 L C -0.273 176.608 176.870 0.018 0.000 1.036 271 L CA -0.168 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 3.975 126.729 122.820 -0.110 0.000 2.387 272 A HA 0.765 5.083 4.320 -0.004 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 -0.388 119.855 120.300 -0.095 0.000 2.399 273 Y HA 0.592 5.139 4.550 -0.005 0.000 0.327 273 Y C -0.533 175.366 175.900 -0.003 0.000 1.111 273 Y CA -0.008 58.085 58.100 -0.013 0.000 1.047 273 Y CB 1.916 40.374 38.460 -0.002 0.000 1.259 273 Y HN 0.881 nan 8.280 nan 0.000 0.434 274 T N 3.877 118.151 114.554 -0.466 0.000 2.906 274 T HA 0.356 4.704 4.350 -0.004 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 1.891 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 0.864 120.946 120.200 -0.198 0.000 2.562 275 E HA 0.177 4.525 4.350 -0.004 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 4.671 4.640 -0.004 0.000 0.244 276 D C -0.129 176.155 176.300 -0.026 0.000 1.163 276 D CA 0.202 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 4.549 4.350 -0.004 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 -0.187 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 -1.073 119.488 120.570 -0.015 0.000 2.713 278 I HA 0.431 4.599 4.170 -0.004 0.000 0.300 278 I C 0.361 176.442 176.117 -0.061 0.000 1.009 278 I CA -0.957 60.291 61.300 -0.086 0.000 1.305 278 I CB 0.875 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 2.750 122.546 119.914 -0.197 0.000 3.181 279 V HA 0.409 4.527 4.120 -0.004 0.000 0.314 279 V C 0.934 176.662 176.094 -0.611 0.000 1.173 279 V CA -0.755 61.434 62.300 -0.186 0.000 1.052 279 V CB 1.410 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 4.167 4.340 -0.004 0.000 0.216 280 L C 2.587 179.205 176.870 -0.420 0.000 1.074 280 L CA 2.270 56.788 54.840 -0.536 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 4.145 4.340 -0.004 0.000 0.210 281 Q C 1.653 177.508 176.000 -0.241 0.000 0.982 281 Q CA 1.433 57.103 55.803 -0.221 0.000 0.884 281 Q CB -0.493 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 0.227 120.440 120.400 -0.311 0.000 2.323 282 D HA -0.040 4.598 4.640 -0.004 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 0.453 nan 8.370 nan 0.000 0.521 283 I N -2.430 117.921 120.570 -0.366 0.000 3.956 283 I HA 0.120 4.287 4.170 -0.004 0.000 0.333 283 I C 0.361 176.398 176.117 -0.133 0.000 1.302 283 I CA -0.261 60.881 61.300 -0.264 0.000 1.122 283 I CB 0.363 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 3.676 123.497 119.914 -0.154 0.000 2.479 284 V HA 0.063 4.181 4.120 -0.004 0.000 0.281 284 V C 0.929 176.974 176.094 -0.080 0.000 1.031 284 V CA 0.517 62.759 62.300 -0.096 0.000 1.038 284 V CB 0.553 32.277 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 4.324 4.480 -0.004 0.000 0.213 285 M C 0.075 176.263 176.300 -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 31.625 32.600 -0.501 0.000 2.887 285 M HN 0.796 nan 8.290 nan 0.000 0.325 286 D N 1.511 121.954 120.400 0.073 0.000 2.302 286 D HA 0.229 4.867 4.640 -0.004 0.000 0.248 286 D C -1.745 174.748 176.300 0.321 0.000 1.094 286 D CA -0.957 53.141 54.000 0.163 0.000 0.897 286 D CB 1.235 42.126 40.800 0.152 0.000 1.200 286 D HN 0.192 nan 8.370 nan 0.000 0.429 287 P HA 0.034 nan 4.420 nan 0.000 0.255 287 P C -0.275 177.016 177.300 -0.014 0.000 1.248 287 P CA 0.143 63.324 63.100 0.134 0.000 0.807 287 P CB 0.360 32.067 31.700 0.011 0.000 1.150 288 H N -0.534 118.612 119.070 0.126 0.000 2.615 288 H HA 0.220 4.773 4.556 -0.005 0.000 0.363 288 H C 1.645 177.049 175.328 0.126 0.000 1.148 288 H CA 0.294 56.403 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 0.314 116.145 115.700 0.218 0.000 2.406 289 S HA -0.012 4.455 4.470 -0.004 0.000 0.228 289 S C 0.373 175.087 174.600 0.189 0.000 1.020 289 S CA 0.710 59.004 58.200 0.156 0.000 0.965 289 S CB 0.300 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 -0.045 115.784 115.700 0.214 0.000 2.572 290 S HA 0.590 5.057 4.470 -0.004 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 3.420 124.147 120.570 0.261 0.000 2.437 291 I HA 0.316 4.484 4.170 -0.004 0.000 0.279 291 I C -0.407 175.853 176.117 0.240 0.000 1.028 291 I CA -0.731 60.689 61.300 0.201 0.000 1.142 291 I CB 1.695 39.826 38.000 0.217 0.000 1.266 291 I HN 0.264 nan 8.210 nan 0.000 0.461 292 V N 5.087 125.093 119.914 0.153 0.000 2.425 292 V HA -0.036 4.082 4.120 -0.004 0.000 0.276 292 V C 0.465 176.580 176.094 0.035 0.000 1.017 292 V CA 0.237 62.614 62.300 0.128 0.000 1.062 292 V CB 0.509 32.434 31.823 0.170 0.000 0.997 292 V HN 0.619 nan 8.190 nan 0.000 0.476 293 D N 4.879 125.336 120.400 0.095 0.000 2.453 293 D HA 0.338 4.976 4.640 -0.004 0.000 0.223 293 D C 1.064 177.342 176.300 -0.037 0.000 1.183 293 D CA 0.290 54.318 54.000 0.048 0.000 0.933 293 D CB 1.456 42.315 40.800 0.098 0.000 1.038 293 D HN 0.589 nan 8.370 nan 0.000 0.513 294 A N 4.665 127.374 122.820 -0.184 0.000 1.927 294 A HA -0.227 4.090 4.320 -0.004 0.000 0.220 294 A C 1.905 179.476 177.584 -0.021 0.000 1.185 294 A CA 1.323 53.284 52.037 -0.126 0.000 0.639 294 A CB -0.245 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 -0.629 119.745 120.400 -0.044 0.000 2.574 295 K HA 0.100 4.417 4.320 -0.004 0.000 0.193 295 K C 0.884 177.465 176.600 -0.031 0.000 1.035 295 K CA 0.536 56.809 56.287 -0.024 0.000 0.982 295 K CB -0.200 32.281 32.500 -0.033 0.000 0.795 295 K HN 0.543 nan 8.250 nan 0.000 0.491 296 L N -0.138 121.064 121.223 -0.036 0.000 2.664 296 L HA 0.078 4.416 4.340 -0.004 0.000 0.233 296 L C 0.404 177.343 176.870 0.115 0.000 1.113 296 L CA -0.123 54.677 54.840 -0.067 0.000 0.896 296 L CB 0.233 42.067 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 4.474 4.350 -0.004 0.000 0.306 297 T C 0.167 174.929 174.700 0.104 0.000 1.042 297 T CA 0.448 62.638 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 5.079 4.320 -0.004 0.000 0.251 298 K C -1.080 175.531 176.600 0.018 0.000 0.954 298 K CA -1.068 55.251 56.287 0.054 0.000 0.820 298 K CB 2.683 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 4.936 4.320 -0.004 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 4.984 4.740 -0.004 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 0.612 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 1.712 121.279 119.600 -0.056 0.000 2.055 304 M HA 0.336 4.813 4.480 -0.004 0.000 0.347 304 M C -1.182 175.088 176.300 -0.050 0.000 1.123 304 M CA -0.593 54.679 55.300 -0.046 0.000 1.035 304 M CB 1.151 33.731 32.600 -0.032 0.000 1.484 304 M HN -0.123 nan 8.290 nan 0.000 0.428 305 V N 5.182 125.062 119.914 -0.056 0.000 3.096 305 V HA 0.650 4.767 4.120 -0.004 0.000 0.319 305 V C -1.110 174.958 176.094 -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 3.376 123.758 120.400 -0.030 0.000 2.668 306 K HA 0.604 4.921 4.320 -0.004 0.000 0.246 306 K C -1.997 174.569 176.600 -0.055 0.000 0.976 306 K CA -0.509 55.735 56.287 -0.072 0.000 0.902 306 K CB 1.800 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 4.716 4.120 -0.004 0.000 0.310 307 V C -0.714 175.273 176.094 -0.177 0.000 1.053 307 V CA -0.715 61.572 62.300 -0.022 0.000 0.957 307 V CB 1.291 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 1.415 121.349 119.950 -0.027 0.000 2.518 308 F HA 0.763 5.287 4.527 -0.004 0.000 0.323 308 F C 0.214 175.971 175.800 -0.071 0.000 1.129 308 F CA -0.431 57.515 58.000 -0.091 0.000 0.920 308 F CB 1.999 40.883 39.000 -0.193 0.000 1.160 308 F HN 0.582 nan 8.300 nan 0.000 0.440 309 A N 3.643 126.542 122.820 0.132 0.000 2.343 309 A HA 0.685 5.003 4.320 -0.004 0.000 0.308 309 A C -1.599 176.164 177.584 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 0.937 122.367 121.300 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 0.455 57.895 57.345 0.157 0.000 1.335 310 W CB 0.793 30.283 29.460 0.051 0.000 1.165 310 W HN 0.696 nan 8.180 nan 0.000 0.631 311 Y N -1.052 119.454 120.300 0.343 0.000 2.474 311 Y HA 0.247 4.795 4.550 -0.004 0.000 0.326 311 Y C -1.260 174.743 175.900 0.172 0.000 1.160 311 Y CA -1.984 56.252 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 3.472 124.021 120.400 0.248 0.000 2.393 312 D HA 0.071 4.709 4.640 -0.004 0.000 0.232 312 D C 0.727 177.184 176.300 0.262 0.000 1.192 312 D CA -0.027 54.078 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 3.251 122.044 118.700 0.156 0.000 2.430 313 N HA -0.174 4.563 4.740 -0.004 0.000 0.186 313 N C 0.753 176.408 175.510 0.243 0.000 1.032 313 N CA 0.886 54.086 53.050 0.249 0.000 0.893 313 N CB 0.288 38.849 38.487 0.123 0.000 0.957 313 N HN 0.565 nan 8.380 nan 0.000 0.442 314 E N 0.047 120.407 120.200 0.265 0.000 2.068 314 E HA 0.005 4.353 4.350 -0.004 0.000 0.201 314 E C 1.544 178.320 176.600 0.294 0.000 0.947 314 E CA -0.356 56.216 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 1.763 123.103 121.300 0.067 0.000 2.305 315 W HA -0.196 4.463 4.660 -0.001 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 -1.196 107.762 108.800 0.264 0.000 2.402 316 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.216 316 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.216 316 G C 1.206 176.136 174.900 0.050 0.000 1.162 316 G CA 1.033 46.227 45.100 0.156 0.000 0.777 316 G HN 0.359 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 4.500 4.550 -0.005 0.000 0.286 317 Y C 2.990 178.827 175.900 -0.106 0.000 1.145 317 Y CA 1.483 59.575 58.100 -0.013 0.000 1.148 317 Y CB -0.473 38.009 38.460 0.037 0.000 0.981 317 Y HN 0.251 nan 8.280 nan 0.000 0.507 318 A N 0.469 123.260 122.820 -0.048 0.000 1.917 318 A HA -0.276 4.041 4.320 -0.004 0.000 0.219 318 A C 2.148 179.486 177.584 -0.409 0.000 1.182 318 A CA 2.126 54.019 52.037 -0.241 0.000 0.633 318 A CB -0.934 17.852 19.000 -0.355 0.000 0.819 318 A HN 0.678 nan 8.150 nan 0.000 0.448 319 N N -1.003 117.418 118.700 -0.466 0.000 2.309 319 N HA -0.102 4.635 4.740 -0.004 0.000 0.182 319 N C 1.792 177.108 175.510 -0.325 0.000 1.018 319 N CA 0.724 53.523 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 0.856 121.149 120.500 -0.344 0.000 2.073 320 R HA 0.017 4.355 4.340 -0.004 0.000 0.229 320 R C 2.291 178.364 176.300 -0.377 0.000 1.120 320 R CA 0.471 56.361 56.100 -0.349 0.000 0.967 320 R CB -0.999 29.068 30.300 -0.388 0.000 0.862 320 R HN 0.076 nan 8.270 nan 0.000 0.436 321 V N 1.648 121.284 119.914 -0.463 0.000 2.287 321 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 321 V C 2.605 178.555 176.094 -0.240 0.000 1.053 321 V CA 2.021 64.117 62.300 -0.340 0.000 1.027 321 V CB -0.993 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 -0.071 122.604 122.820 -0.242 0.000 1.873 322 A HA -0.315 4.003 4.320 -0.004 0.000 0.218 322 A C 2.042 179.519 177.584 -0.178 0.000 1.193 322 A CA 2.270 54.186 52.037 -0.201 0.000 0.629 322 A CB -0.851 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 -0.593 119.690 120.400 -0.195 0.000 2.133 323 D HA -0.159 4.479 4.640 -0.004 0.000 0.195 323 D C 1.838 178.049 176.300 -0.149 0.000 0.997 323 D CA 1.515 55.417 54.000 -0.164 0.000 0.840 323 D CB -0.429 40.263 40.800 -0.180 0.000 0.947 323 D HN 0.327 nan 8.370 nan 0.000 0.452 324 L N 0.624 121.742 121.223 -0.176 0.000 2.017 324 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 324 L C 2.368 179.143 176.870 -0.159 0.000 1.073 324 L CA 1.291 56.027 54.840 -0.173 0.000 0.745 324 L CB -0.747 41.191 42.059 -0.201 0.000 0.894 324 L HN -0.119 nan 8.230 nan 0.000 0.432 325 V N 0.159 119.985 119.914 -0.147 0.000 2.324 325 V HA -0.344 3.774 4.120 -0.004 0.000 0.250 325 V C 2.566 178.607 176.094 -0.088 0.000 1.060 325 V CA 2.225 64.454 62.300 -0.118 0.000 1.042 325 V CB -0.603 31.156 31.823 -0.107 0.000 0.650 325 V HN 0.552 nan 8.190 nan 0.000 0.450 326 E N -0.570 119.579 120.200 -0.085 0.000 2.153 326 E HA -0.245 4.102 4.350 -0.004 0.000 0.194 326 E C 2.108 178.689 176.600 -0.031 0.000 0.988 326 E CA 1.324 57.691 56.400 -0.056 0.000 0.811 326 E CB -0.190 29.474 29.700 -0.060 0.000 0.746 326 E HN 0.488 nan 8.360 nan 0.000 0.466 327 L N 0.694 121.893 121.223 -0.041 0.000 2.027 327 L HA -0.138 4.199 4.340 -0.004 0.000 0.206 327 L C 2.275 179.166 176.870 0.034 0.000 1.074 327 L CA 1.145 55.988 54.840 0.005 0.000 0.745 327 L CB -0.175 41.886 42.059 0.004 0.000 0.898 327 L HN -0.096 nan 8.230 nan 0.000 0.433 328 V N -0.133 119.745 119.914 -0.060 0.000 2.392 328 V HA -0.318 3.799 4.120 -0.004 0.000 0.249 328 V C 2.465 178.614 176.094 0.092 0.000 1.059 328 V CA 2.035 64.334 62.300 -0.003 0.000 1.051 328 V CB -0.586 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 -0.080 121.162 121.223 0.031 0.000 1.973 329 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 329 L C 3.128 180.026 176.870 0.047 0.000 1.073 329 L CA 2.102 56.961 54.840 0.032 0.000 0.746 329 L CB -1.050 41.011 42.059 0.003 0.000 0.891 329 L HN 0.302 nan 8.230 nan 0.000 0.433 330 R N 0.594 121.118 120.500 0.040 0.000 2.185 330 R HA -0.167 4.170 4.340 -0.004 0.000 0.247 330 R C 1.883 178.217 176.300 0.057 0.000 1.159 330 R CA 1.462 57.586 56.100 0.041 0.000 0.988 330 R CB -1.152 29.168 30.300 0.034 0.000 0.871 330 R HN 0.253 nan 8.270 nan 0.000 0.458 331 K N -0.533 119.925 120.400 0.096 0.000 2.476 331 K HA 0.154 4.471 4.320 -0.004 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 -0.177 32.435 32.500 0.187 0.000 0.860 331 K HN 0.715 nan 8.250 nan 0.000 0.515 332 G N 0.263 109.101 108.800 0.063 0.000 2.940 332 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.273 332 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.273 332 G C -0.308 174.634 174.900 0.070 0.000 1.030 332 G CA -0.037 45.092 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 4.117 4.120 -0.004 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