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 1kr2_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKTEVVLLAC GSFNPITNMH LRLFELAKDY MNGTGRYTVV KGIISPVGDA DATA SEQUENCE YKKKGLIPAY HRVIMAELAT KNSKWVEVDT WESLQKEWKE TLKVLRHHQE DATA SEQUENCE KLEAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAVPKVKLL DATA SEQUENCE CGADLLESFA VPNLWKSEDI TQIVANYGLI CVTRAGNDAQ KFIYESDVLW DATA SEQUENCE KHRSNIHVVN EWIANDISST KIRRALRRGQ SIRYLVPDLV QEYIEKHNLY DATA SEQUENCE SSESEDRNAG VILAPLQRNT A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.567 176.600 -0.054 0.000 1.382 5 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 5 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 6 K N 1.759 122.127 120.400 -0.055 0.000 2.154 6 K HA 0.420 4.741 4.320 0.003 0.000 0.264 6 K C -0.693 175.884 176.600 -0.038 0.000 1.008 6 K CA -0.097 56.142 56.287 -0.080 0.000 0.937 6 K CB 1.311 33.773 32.500 -0.063 0.000 1.002 6 K HN -0.015 nan 8.250 nan 0.000 0.469 7 T N 2.807 117.335 114.554 -0.043 0.000 2.761 7 T HA 0.057 4.409 4.350 0.003 0.000 0.296 7 T C -0.204 174.590 174.700 0.158 0.000 0.934 7 T CA -0.359 61.786 62.100 0.075 0.000 1.091 7 T CB 0.243 69.207 68.868 0.160 0.000 0.896 7 T HN 0.372 nan 8.240 nan 0.000 0.515 8 E N 2.131 122.393 120.200 0.104 0.000 2.338 8 E HA 0.352 4.704 4.350 0.003 0.000 0.272 8 E C -0.531 176.136 176.600 0.112 0.000 1.029 8 E CA -0.383 56.075 56.400 0.097 0.000 0.872 8 E CB 1.041 30.780 29.700 0.064 0.000 1.015 8 E HN 0.242 nan 8.360 nan 0.000 0.417 9 V N 3.302 123.275 119.914 0.097 0.000 2.769 9 V HA 0.323 4.445 4.120 0.003 0.000 0.312 9 V C -0.431 175.717 176.094 0.089 0.000 1.061 9 V CA -0.814 61.528 62.300 0.070 0.000 0.931 9 V CB 2.302 34.114 31.823 -0.018 0.000 1.010 9 V HN 0.378 nan 8.190 nan 0.000 0.433 10 V N 5.155 125.127 119.914 0.097 0.000 2.444 10 V HA 0.461 4.583 4.120 0.003 0.000 0.294 10 V C -0.367 175.802 176.094 0.125 0.000 1.022 10 V CA -0.499 61.879 62.300 0.129 0.000 0.850 10 V CB 1.695 33.581 31.823 0.105 0.000 0.992 10 V HN 0.614 nan 8.190 nan 0.000 0.426 11 L N 5.885 127.226 121.223 0.196 0.000 2.281 11 L HA 0.512 4.853 4.340 0.003 0.000 0.285 11 L C -0.516 176.456 176.870 0.169 0.000 1.074 11 L CA -0.385 54.555 54.840 0.166 0.000 0.817 11 L CB 1.197 43.404 42.059 0.245 0.000 1.168 11 L HN 0.450 nan 8.230 nan 0.000 0.434 12 L N 4.234 125.497 121.223 0.067 0.000 2.325 12 L HA 0.764 5.106 4.340 0.003 0.000 0.281 12 L C -0.343 176.559 176.870 0.053 0.000 1.004 12 L CA -0.201 54.660 54.840 0.035 0.000 0.823 12 L CB 1.520 43.539 42.059 -0.067 0.000 1.236 12 L HN 0.615 nan 8.230 nan 0.000 0.415 13 A N 5.014 127.927 122.820 0.154 0.000 2.291 13 A HA 0.676 4.998 4.320 0.003 0.000 0.311 13 A C -0.416 177.351 177.584 0.304 0.000 1.224 13 A CA -0.489 51.663 52.037 0.193 0.000 0.821 13 A CB 0.397 19.559 19.000 0.270 0.000 1.172 13 A HN 0.807 nan 8.150 nan 0.000 0.494 14 C N 1.191 120.614 119.300 0.205 0.000 2.325 14 C HA 1.019 5.480 4.460 0.003 0.000 0.370 14 C C 1.005 176.038 174.990 0.072 0.000 1.217 14 C CA 0.687 59.825 59.018 0.200 0.000 2.254 14 C CB 1.050 28.869 27.740 0.132 0.000 2.282 14 C HN 1.507 nan 8.230 nan 0.000 0.564 15 G N 0.081 108.845 108.800 -0.060 0.000 2.352 15 G HA2 0.310 4.272 3.960 0.003 0.000 0.302 15 G HA3 0.310 4.272 3.960 0.003 0.000 0.302 15 G C 0.207 174.875 174.900 -0.387 0.000 1.370 15 G CA 0.335 45.179 45.100 -0.427 0.000 0.918 15 G HN 1.026 nan 8.290 nan 0.000 0.610 16 S N -0.998 114.475 115.700 -0.377 0.000 2.470 16 S HA 0.224 4.696 4.470 0.003 0.000 0.225 16 S C 1.123 175.704 174.600 -0.033 0.000 1.006 16 S CA 1.149 59.267 58.200 -0.137 0.000 0.934 16 S CB -0.460 62.721 63.200 -0.032 0.000 0.778 16 S HN 1.640 nan 8.310 nan 0.000 0.517 17 F N 1.779 121.655 119.950 -0.122 0.000 2.738 17 F HA -0.158 4.371 4.527 0.003 0.000 0.232 17 F C 0.359 176.139 175.800 -0.034 0.000 1.025 17 F CA 0.414 58.290 58.000 -0.206 0.000 0.895 17 F CB -2.185 36.679 39.000 -0.227 0.000 0.839 17 F HN 0.361 nan 8.300 nan 0.000 0.850 18 N N 1.836 120.596 118.700 0.100 0.000 2.818 18 N HA 0.339 5.080 4.740 0.003 0.000 0.301 18 N C -2.658 172.877 175.510 0.042 0.000 1.821 18 N CA -1.885 51.270 53.050 0.175 0.000 0.930 18 N CB 1.016 39.600 38.487 0.160 0.000 1.263 18 N HN 0.103 nan 8.380 nan 0.000 0.487 19 P HA 0.317 nan 4.420 nan 0.000 0.288 19 P C -0.064 177.342 177.300 0.176 0.000 1.297 19 P CA -0.768 62.436 63.100 0.173 0.000 0.864 19 P CB 1.874 33.701 31.700 0.212 0.000 1.237 20 I N 0.716 121.399 120.570 0.189 0.000 2.813 20 I HA 0.136 4.308 4.170 0.003 0.000 0.287 20 I C 0.329 176.636 176.117 0.317 0.000 1.196 20 I CA 0.875 62.324 61.300 0.248 0.000 1.421 20 I CB 0.603 38.663 38.000 0.100 0.000 1.365 20 I HN 0.535 nan 8.210 nan 0.000 0.591 21 T N 2.156 117.028 114.554 0.529 0.000 2.831 21 T HA 0.344 4.696 4.350 0.003 0.000 0.287 21 T C 0.713 175.516 174.700 0.172 0.000 1.070 21 T CA -0.843 61.399 62.100 0.237 0.000 1.010 21 T CB 1.134 70.073 68.868 0.117 0.000 1.264 21 T HN 0.560 nan 8.240 nan 0.000 0.532 22 N N -0.225 118.530 118.700 0.090 0.000 2.205 22 N HA -0.061 4.681 4.740 0.003 0.000 0.186 22 N C 1.524 177.068 175.510 0.056 0.000 1.015 22 N CA 0.899 53.995 53.050 0.078 0.000 0.862 22 N CB -0.689 37.838 38.487 0.066 0.000 0.986 22 N HN 0.453 nan 8.380 nan 0.000 0.429 23 M N 0.717 120.304 119.600 -0.022 0.000 2.117 23 M HA -0.088 4.394 4.480 0.003 0.000 0.262 23 M C 1.633 177.891 176.300 -0.069 0.000 1.065 23 M CA 1.463 56.709 55.300 -0.090 0.000 1.114 23 M CB -0.874 31.609 32.600 -0.196 0.000 1.361 23 M HN 0.219 nan 8.290 nan 0.000 0.408 24 H N -0.525 118.630 119.070 0.142 0.000 2.387 24 H HA -0.097 4.461 4.556 0.003 0.000 0.299 24 H C 2.207 177.715 175.328 0.300 0.000 1.099 24 H CA 1.789 57.983 56.048 0.243 0.000 1.315 24 H CB -0.577 29.419 29.762 0.390 0.000 1.380 24 H HN 0.366 nan 8.280 nan 0.000 0.513 25 L N 0.144 121.555 121.223 0.313 0.000 2.109 25 L HA -0.120 4.222 4.340 0.003 0.000 0.207 25 L C 2.799 179.831 176.870 0.271 0.000 1.086 25 L CA 0.640 55.632 54.840 0.254 0.000 0.760 25 L CB -0.203 41.925 42.059 0.115 0.000 0.910 25 L HN 0.063 nan 8.230 nan 0.000 0.437 26 R N -0.030 120.579 120.500 0.181 0.000 2.105 26 R HA -0.139 4.203 4.340 0.003 0.000 0.239 26 R C 2.159 178.551 176.300 0.154 0.000 1.135 26 R CA 1.134 57.322 56.100 0.147 0.000 0.967 26 R CB -0.928 29.419 30.300 0.078 0.000 0.861 26 R HN 0.214 nan 8.270 nan 0.000 0.442 27 L N -0.061 121.233 121.223 0.119 0.000 2.021 27 L HA -0.194 4.148 4.340 0.003 0.000 0.215 27 L C 2.209 179.092 176.870 0.023 0.000 1.074 27 L CA 1.731 56.579 54.840 0.013 0.000 0.760 27 L CB -0.959 41.054 42.059 -0.078 0.000 0.889 27 L HN 0.053 nan 8.230 nan 0.000 0.433 28 F N -0.521 119.517 119.950 0.146 0.000 2.146 28 F HA -0.140 4.389 4.527 0.003 0.000 0.298 28 F C 2.484 178.538 175.800 0.423 0.000 1.096 28 F CA 0.969 59.129 58.000 0.265 0.000 1.275 28 F CB -0.445 38.602 39.000 0.077 0.000 1.008 28 F HN 0.094 nan 8.300 nan 0.000 0.480 29 E N 0.636 121.145 120.200 0.516 0.000 2.038 29 E HA -0.206 4.146 4.350 0.003 0.000 0.195 29 E C 2.474 179.210 176.600 0.226 0.000 1.000 29 E CA 1.241 57.867 56.400 0.376 0.000 0.803 29 E CB -0.969 28.892 29.700 0.268 0.000 0.750 29 E HN 0.385 nan 8.360 nan 0.000 0.448 30 L N 0.587 121.913 121.223 0.172 0.000 2.013 30 L HA -0.225 4.117 4.340 0.003 0.000 0.212 30 L C 2.588 179.536 176.870 0.129 0.000 1.073 30 L CA 1.503 56.415 54.840 0.120 0.000 0.753 30 L CB -0.574 41.521 42.059 0.060 0.000 0.890 30 L HN 0.093 nan 8.230 nan 0.000 0.432 31 A N -0.236 122.649 122.820 0.108 0.000 1.933 31 A HA -0.255 4.067 4.320 0.003 0.000 0.218 31 A C 2.371 180.031 177.584 0.128 0.000 1.175 31 A CA 2.033 54.127 52.037 0.095 0.000 0.628 31 A CB -0.427 18.586 19.000 0.022 0.000 0.814 31 A HN 0.383 nan 8.150 nan 0.000 0.444 32 K N -0.460 120.014 120.400 0.124 0.000 2.001 32 K HA -0.177 4.145 4.320 0.003 0.000 0.208 32 K C 1.446 178.032 176.600 -0.023 0.000 1.048 32 K CA 1.608 57.881 56.287 -0.023 0.000 0.932 32 K CB -0.240 32.114 32.500 -0.243 0.000 0.715 32 K HN 0.283 nan 8.250 nan 0.000 0.437 33 D N -0.205 120.211 120.400 0.027 0.000 2.133 33 D HA -0.207 4.435 4.640 0.003 0.000 0.195 33 D C 1.708 178.037 176.300 0.048 0.000 0.997 33 D CA 1.191 55.209 54.000 0.029 0.000 0.840 33 D CB -0.356 40.486 40.800 0.069 0.000 0.947 33 D HN 0.311 nan 8.370 nan 0.000 0.452 34 Y N 0.819 121.123 120.300 0.006 0.000 2.089 34 Y HA -0.241 4.310 4.550 0.003 0.000 0.282 34 Y C 2.269 178.172 175.900 0.006 0.000 1.139 34 Y CA 1.600 59.710 58.100 0.016 0.000 1.123 34 Y CB -0.217 38.250 38.460 0.012 0.000 0.980 34 Y HN -0.172 nan 8.280 nan 0.000 0.493 35 M N 0.661 120.285 119.600 0.040 0.000 2.073 35 M HA -0.264 4.218 4.480 0.003 0.000 0.258 35 M C 1.785 178.064 176.300 -0.035 0.000 1.070 35 M CA 1.632 56.895 55.300 -0.061 0.000 1.103 35 M CB -1.610 30.927 32.600 -0.105 0.000 1.321 35 M HN 0.366 nan 8.290 nan 0.000 0.405 36 N N 0.420 119.092 118.700 -0.048 0.000 2.223 36 N HA -0.078 4.663 4.740 0.003 0.000 0.185 36 N C 1.827 177.292 175.510 -0.075 0.000 1.016 36 N CA 1.554 54.575 53.050 -0.048 0.000 0.863 36 N CB -0.806 37.636 38.487 -0.075 0.000 0.983 36 N HN 0.512 nan 8.380 nan 0.000 0.429 37 G N 0.195 108.925 108.800 -0.117 0.000 2.432 37 G HA2 -0.253 3.709 3.960 0.003 0.000 0.219 37 G HA3 -0.253 3.709 3.960 0.003 0.000 0.219 37 G C 1.562 176.374 174.900 -0.147 0.000 1.135 37 G CA 1.663 46.688 45.100 -0.126 0.000 0.767 37 G HN 0.503 nan 8.290 nan 0.000 0.550 38 T N -1.977 112.456 114.554 -0.201 0.000 2.977 38 T HA 0.235 4.587 4.350 0.003 0.000 0.271 38 T C 2.172 176.815 174.700 -0.095 0.000 1.105 38 T CA 1.117 63.128 62.100 -0.148 0.000 1.116 38 T CB -0.375 68.436 68.868 -0.094 0.000 0.878 38 T HN 1.406 nan 8.240 nan 0.000 0.509 39 G N 1.608 110.358 108.800 -0.083 0.000 2.212 39 G HA2 -0.338 3.623 3.960 0.003 0.000 0.266 39 G HA3 -0.338 3.623 3.960 0.003 0.000 0.266 39 G C 1.126 175.954 174.900 -0.120 0.000 0.978 39 G CA 0.475 45.526 45.100 -0.082 0.000 0.632 39 G HN 0.592 nan 8.290 nan 0.000 0.537 40 R N -1.266 119.124 120.500 -0.184 0.000 2.282 40 R HA 0.338 4.680 4.340 0.003 0.000 0.195 40 R C 0.237 176.201 176.300 -0.560 0.000 0.909 40 R CA 0.499 56.362 56.100 -0.396 0.000 1.039 40 R CB 0.428 30.395 30.300 -0.555 0.000 1.015 40 R HN 0.488 nan 8.270 nan 0.000 0.513 41 Y N -0.760 119.502 120.300 -0.064 0.000 2.602 41 Y HA 0.387 4.939 4.550 0.003 0.000 0.342 41 Y C -0.067 175.796 175.900 -0.062 0.000 1.029 41 Y CA -1.016 57.049 58.100 -0.058 0.000 1.080 41 Y CB 2.297 40.713 38.460 -0.074 0.000 1.284 41 Y HN -0.328 nan 8.280 nan 0.000 0.485 42 T N 1.561 116.201 114.554 0.143 0.000 2.965 42 T HA 0.331 4.683 4.350 0.003 0.000 0.306 42 T C -1.127 173.595 174.700 0.036 0.000 0.991 42 T CA -0.623 61.504 62.100 0.045 0.000 1.001 42 T CB 0.814 69.695 68.868 0.021 0.000 0.984 42 T HN 0.316 nan 8.240 nan 0.000 0.446 43 V N 4.841 124.743 119.914 -0.020 0.000 2.405 43 V HA 0.087 4.208 4.120 0.003 0.000 0.264 43 V C 1.610 177.695 176.094 -0.015 0.000 1.048 43 V CA 0.054 62.342 62.300 -0.020 0.000 0.966 43 V CB 0.694 32.459 31.823 -0.097 0.000 1.015 43 V HN 0.875 nan 8.190 nan 0.000 0.477 44 V N 2.027 121.983 119.914 0.071 0.000 2.992 44 V HA 0.366 4.488 4.120 0.003 0.000 0.250 44 V C 0.614 176.825 176.094 0.195 0.000 1.090 44 V CA 0.767 63.122 62.300 0.091 0.000 1.101 44 V CB -0.242 31.627 31.823 0.078 0.000 0.743 44 V HN 0.759 nan 8.190 nan 0.000 0.468 45 K N -0.509 120.067 120.400 0.293 0.000 2.597 45 K HA 0.586 4.908 4.320 0.003 0.000 0.282 45 K C -1.009 175.848 176.600 0.428 0.000 0.975 45 K CA -0.056 56.455 56.287 0.374 0.000 0.867 45 K CB 2.073 34.680 32.500 0.178 0.000 1.465 45 K HN 0.327 nan 8.250 nan 0.000 0.417 46 G N 2.452 111.371 108.800 0.199 0.000 2.495 46 G HA2 0.702 4.663 3.960 0.003 0.000 0.318 46 G HA3 0.702 4.663 3.960 0.003 0.000 0.318 46 G C -1.173 173.621 174.900 -0.176 0.000 1.257 46 G CA -0.674 44.437 45.100 0.018 0.000 0.962 46 G HN 0.431 nan 8.290 nan 0.000 0.483 47 I N 2.026 122.602 120.570 0.011 0.000 2.499 47 I HA 0.343 4.515 4.170 0.003 0.000 0.288 47 I C -0.519 175.582 176.117 -0.027 0.000 1.048 47 I CA -0.648 60.589 61.300 -0.105 0.000 1.062 47 I CB 2.325 40.247 38.000 -0.129 0.000 1.238 47 I HN 0.197 nan 8.210 nan 0.000 0.426 48 I N 4.560 125.012 120.570 -0.197 0.000 2.315 48 I HA 0.216 4.388 4.170 0.003 0.000 0.291 48 I C 0.204 176.207 176.117 -0.190 0.000 1.006 48 I CA -0.118 61.043 61.300 -0.231 0.000 1.265 48 I CB 1.703 39.368 38.000 -0.558 0.000 1.387 48 I HN 0.474 nan 8.210 nan 0.000 0.475 49 S N 8.518 124.205 115.700 -0.022 0.000 2.532 49 S HA 0.459 4.931 4.470 0.003 0.000 0.256 49 S C -2.512 172.197 174.600 0.182 0.000 1.298 49 S CA -1.516 56.730 58.200 0.076 0.000 1.166 49 S CB 0.579 63.862 63.200 0.139 0.000 1.022 49 S HN 0.246 nan 8.310 nan 0.000 0.480 50 P HA 0.082 nan 4.420 nan 0.000 0.271 50 P C -0.243 177.144 177.300 0.144 0.000 1.216 50 P CA -0.319 62.925 63.100 0.241 0.000 0.776 50 P CB 0.712 32.485 31.700 0.123 0.000 0.881 51 V N 3.758 123.741 119.914 0.115 0.000 2.811 51 V HA 0.389 4.510 4.120 0.003 0.000 0.302 51 V C 0.871 177.016 176.094 0.085 0.000 1.063 51 V CA 0.293 62.625 62.300 0.053 0.000 1.088 51 V CB 0.485 32.248 31.823 -0.100 0.000 0.982 51 V HN 0.721 nan 8.190 nan 0.000 0.485 52 G N 3.573 112.428 108.800 0.091 0.000 2.606 52 G HA2 0.131 4.093 3.960 0.003 0.000 0.252 52 G HA3 0.131 4.093 3.960 0.003 0.000 0.252 52 G C 0.497 175.481 174.900 0.142 0.000 1.206 52 G CA -0.103 45.044 45.100 0.079 0.000 0.861 52 G HN 0.824 nan 8.290 nan 0.000 0.561 53 D N 0.958 121.418 120.400 0.100 0.000 2.309 53 D HA -0.117 4.525 4.640 0.003 0.000 0.212 53 D C 2.444 178.808 176.300 0.106 0.000 0.968 53 D CA 1.168 55.229 54.000 0.101 0.000 0.882 53 D CB -0.002 40.835 40.800 0.061 0.000 0.918 53 D HN 0.410 nan 8.370 nan 0.000 0.503 54 A N 0.127 123.021 122.820 0.124 0.000 2.216 54 A HA -0.182 4.140 4.320 0.003 0.000 0.214 54 A C 1.816 179.492 177.584 0.154 0.000 1.160 54 A CA 0.371 52.482 52.037 0.123 0.000 0.725 54 A CB -0.686 18.394 19.000 0.133 0.000 0.784 54 A HN 0.250 nan 8.150 nan 0.000 0.472 55 Y N 0.300 120.613 120.300 0.021 0.000 2.352 55 Y HA -0.104 4.448 4.550 0.003 0.000 0.292 55 Y C 0.922 176.683 175.900 -0.232 0.000 1.136 55 Y CA 1.581 59.545 58.100 -0.227 0.000 1.227 55 Y CB 0.217 38.592 38.460 -0.141 0.000 0.991 55 Y HN 0.352 nan 8.280 nan 0.000 0.545 56 K N 0.564 120.899 120.400 -0.108 0.000 3.274 56 K HA -0.284 4.037 4.320 0.003 0.000 0.300 56 K C 0.133 176.585 176.600 -0.248 0.000 1.230 56 K CA 1.114 57.297 56.287 -0.174 0.000 0.884 56 K CB -1.808 30.574 32.500 -0.196 0.000 1.242 56 K HN 0.533 nan 8.250 nan 0.000 0.467 57 K N 2.290 122.529 120.400 -0.269 0.000 2.436 57 K HA 0.040 4.362 4.320 0.003 0.000 0.275 57 K C 0.322 176.873 176.600 -0.082 0.000 0.999 57 K CA 0.012 56.166 56.287 -0.223 0.000 0.980 57 K CB 0.518 32.992 32.500 -0.043 0.000 0.919 57 K HN 0.103 nan 8.250 nan 0.000 0.484 58 K N 2.312 122.664 120.400 -0.079 0.000 2.448 58 K HA -0.004 4.318 4.320 0.003 0.000 0.278 58 K C 0.598 177.205 176.600 0.011 0.000 1.009 58 K CA 1.168 57.434 56.287 -0.034 0.000 0.995 58 K CB 0.144 32.621 32.500 -0.039 0.000 0.917 58 K HN 0.832 nan 8.250 nan 0.000 0.481 59 G N 2.862 111.680 108.800 0.031 0.000 2.189 59 G HA2 -0.287 3.675 3.960 0.003 0.000 0.267 59 G HA3 -0.287 3.675 3.960 0.003 0.000 0.267 59 G C -0.152 174.818 174.900 0.116 0.000 0.975 59 G CA 0.367 45.511 45.100 0.073 0.000 0.644 59 G HN 0.560 nan 8.290 nan 0.000 0.537 60 L N 2.206 123.486 121.223 0.095 0.000 2.433 60 L HA 0.586 4.927 4.340 0.003 0.000 0.275 60 L C 1.102 178.038 176.870 0.111 0.000 1.128 60 L CA -0.613 54.301 54.840 0.124 0.000 0.875 60 L CB 0.142 42.271 42.059 0.116 0.000 1.171 60 L HN 0.372 nan 8.230 nan 0.000 0.463 61 I N 3.547 124.194 120.570 0.127 0.000 3.110 61 I HA 0.538 4.710 4.170 0.003 0.000 0.314 61 I C -2.103 174.076 176.117 0.104 0.000 1.020 61 I CA -2.500 58.841 61.300 0.068 0.000 1.169 61 I CB 0.148 38.112 38.000 -0.060 0.000 1.437 61 I HN 0.447 nan 8.210 nan 0.000 0.595 62 P HA -0.028 nan 4.420 nan 0.000 0.264 62 P C 0.198 177.580 177.300 0.136 0.000 1.183 62 P CA 0.380 63.554 63.100 0.122 0.000 0.763 62 P CB 0.815 32.589 31.700 0.124 0.000 0.807 63 A N 3.546 126.430 122.820 0.107 0.000 1.917 63 A HA -0.274 4.047 4.320 0.003 0.000 0.219 63 A C 1.982 179.623 177.584 0.094 0.000 1.182 63 A CA 1.652 53.749 52.037 0.100 0.000 0.633 63 A CB -1.885 17.162 19.000 0.079 0.000 0.819 63 A HN 0.619 nan 8.150 nan 0.000 0.448 64 Y N 0.142 120.409 120.300 -0.056 0.000 2.165 64 Y HA -0.295 4.257 4.550 0.003 0.000 0.286 64 Y C 2.334 178.179 175.900 -0.091 0.000 1.155 64 Y CA 2.265 60.297 58.100 -0.113 0.000 1.164 64 Y CB -0.685 37.656 38.460 -0.198 0.000 0.978 64 Y HN 0.599 nan 8.280 nan 0.000 0.513 65 H N -1.083 118.002 119.070 0.025 0.000 2.321 65 H HA -0.096 4.461 4.556 0.003 0.000 0.300 65 H C 2.353 177.628 175.328 -0.088 0.000 1.087 65 H CA 1.520 57.556 56.048 -0.021 0.000 1.319 65 H CB 0.003 29.811 29.762 0.078 0.000 1.379 65 H HN 0.209 nan 8.280 nan 0.000 0.501 66 R N 0.012 120.577 120.500 0.108 0.000 2.120 66 R HA -0.096 4.246 4.340 0.003 0.000 0.234 66 R C 2.271 178.536 176.300 -0.058 0.000 1.123 66 R CA 1.135 57.276 56.100 0.069 0.000 0.975 66 R CB -0.177 30.201 30.300 0.130 0.000 0.866 66 R HN 0.161 nan 8.270 nan 0.000 0.446 67 V N 1.218 121.061 119.914 -0.118 0.000 2.427 67 V HA -0.212 3.910 4.120 0.003 0.000 0.248 67 V C 2.197 178.113 176.094 -0.297 0.000 1.051 67 V CA 1.584 63.763 62.300 -0.202 0.000 1.048 67 V CB -0.312 31.386 31.823 -0.209 0.000 0.666 67 V HN 0.278 nan 8.190 nan 0.000 0.456 68 I N -0.821 119.510 120.570 -0.399 0.000 2.252 68 I HA -0.269 3.903 4.170 0.003 0.000 0.245 68 I C 2.507 178.358 176.117 -0.444 0.000 1.102 68 I CA 1.654 62.663 61.300 -0.484 0.000 1.385 68 I CB -0.245 37.370 38.000 -0.642 0.000 1.064 68 I HN 0.270 nan 8.210 nan 0.000 0.414 69 M N 0.241 119.611 119.600 -0.384 0.000 2.149 69 M HA -0.224 4.258 4.480 0.003 0.000 0.261 69 M C 2.482 178.666 176.300 -0.195 0.000 1.064 69 M CA 2.048 57.196 55.300 -0.253 0.000 1.102 69 M CB -0.498 32.060 32.600 -0.071 0.000 1.369 69 M HN 0.316 nan 8.290 nan 0.000 0.408 70 A N 0.130 122.819 122.820 -0.218 0.000 1.930 70 A HA -0.133 4.189 4.320 0.003 0.000 0.217 70 A C 1.954 179.385 177.584 -0.254 0.000 1.175 70 A CA 1.343 53.222 52.037 -0.263 0.000 0.627 70 A CB -0.501 18.280 19.000 -0.365 0.000 0.815 70 A HN 0.511 nan 8.150 nan 0.000 0.443 71 E N 0.037 120.090 120.200 -0.245 0.000 2.072 71 E HA -0.113 4.239 4.350 0.003 0.000 0.191 71 E C 1.973 178.464 176.600 -0.183 0.000 0.985 71 E CA 0.978 57.250 56.400 -0.213 0.000 0.801 71 E CB -0.328 29.248 29.700 -0.208 0.000 0.750 71 E HN 0.631 nan 8.360 nan 0.000 0.452 72 L N 0.801 121.910 121.223 -0.190 0.000 2.083 72 L HA -0.151 4.190 4.340 0.003 0.000 0.209 72 L C 2.614 179.417 176.870 -0.111 0.000 1.083 72 L CA 1.037 55.793 54.840 -0.140 0.000 0.752 72 L CB -0.475 41.498 42.059 -0.144 0.000 0.899 72 L HN 0.105 nan 8.230 nan 0.000 0.433 73 A N -0.307 122.438 122.820 -0.125 0.000 1.969 73 A HA -0.149 4.173 4.320 0.003 0.000 0.218 73 A C 2.093 179.597 177.584 -0.133 0.000 1.169 73 A CA 1.943 53.918 52.037 -0.103 0.000 0.635 73 A CB -0.651 18.291 19.000 -0.097 0.000 0.810 73 A HN 0.499 nan 8.150 nan 0.000 0.445 74 T N -3.387 111.058 114.554 -0.180 0.000 3.134 74 T HA 0.237 4.589 4.350 0.003 0.000 0.260 74 T C 1.284 175.887 174.700 -0.163 0.000 1.027 74 T CA 0.419 62.391 62.100 -0.213 0.000 0.913 74 T CB 0.263 68.945 68.868 -0.311 0.000 1.046 74 T HN 0.454 nan 8.240 nan 0.000 0.553 75 K N 2.401 122.728 120.400 -0.121 0.000 2.044 75 K HA -0.152 4.170 4.320 0.003 0.000 0.210 75 K C 0.994 177.553 176.600 -0.069 0.000 1.049 75 K CA 1.949 58.183 56.287 -0.089 0.000 0.927 75 K CB -0.268 32.192 32.500 -0.067 0.000 0.713 75 K HN 0.470 nan 8.250 nan 0.000 0.443 76 N N 0.297 118.962 118.700 -0.058 0.000 2.322 76 N HA -0.006 4.736 4.740 0.003 0.000 0.216 76 N C -0.892 174.597 175.510 -0.035 0.000 1.144 76 N CA -0.364 52.666 53.050 -0.033 0.000 0.830 76 N CB 0.960 39.439 38.487 -0.013 0.000 1.034 76 N HN -0.014 nan 8.380 nan 0.000 0.484 77 S N 0.566 116.218 115.700 -0.081 0.000 2.462 77 S HA 0.221 4.692 4.470 0.003 0.000 0.294 77 S C 0.931 175.500 174.600 -0.051 0.000 1.144 77 S CA -0.804 57.338 58.200 -0.097 0.000 1.088 77 S CB 0.735 63.774 63.200 -0.267 0.000 1.009 77 S HN 0.085 nan 8.310 nan 0.000 0.484 78 K N 4.148 124.587 120.400 0.066 0.000 2.296 78 K HA 0.114 4.435 4.320 0.003 0.000 0.200 78 K C 1.256 177.967 176.600 0.185 0.000 1.048 78 K CA 0.780 57.139 56.287 0.120 0.000 0.966 78 K CB -0.137 32.462 32.500 0.163 0.000 0.754 78 K HN 0.851 nan 8.250 nan 0.000 0.466 79 W N -1.086 120.185 121.300 -0.048 0.000 2.413 79 W HA 0.424 5.085 4.660 0.002 0.000 0.288 79 W C -0.940 175.525 176.519 -0.090 0.000 0.958 79 W CA -0.410 56.907 57.345 -0.047 0.000 1.333 79 W CB 0.215 29.665 29.460 -0.016 0.000 1.002 79 W HN -0.275 nan 8.180 nan 0.000 0.562 80 V N 4.293 123.679 119.914 -0.881 0.000 2.394 80 V HA 0.298 4.420 4.120 0.003 0.000 0.282 80 V C 0.101 175.853 176.094 -0.569 0.000 1.031 80 V CA -0.248 61.453 62.300 -0.998 0.000 0.881 80 V CB 1.192 32.172 31.823 -1.405 0.000 0.982 80 V HN 0.157 nan 8.190 nan 0.000 0.451 81 E N 4.068 124.004 120.200 -0.440 0.000 2.378 81 E HA 0.778 5.130 4.350 0.003 0.000 0.265 81 E C -1.734 174.696 176.600 -0.283 0.000 0.932 81 E CA -0.912 55.313 56.400 -0.290 0.000 0.795 81 E CB 2.395 31.994 29.700 -0.169 0.000 1.296 81 E HN 0.261 nan 8.360 nan 0.000 0.438 82 V N 1.107 120.893 119.914 -0.214 0.000 2.483 82 V HA 0.295 4.417 4.120 0.003 0.000 0.295 82 V C -0.509 175.532 176.094 -0.089 0.000 1.035 82 V CA -0.587 61.596 62.300 -0.194 0.000 0.896 82 V CB 1.475 33.172 31.823 -0.209 0.000 0.986 82 V HN 0.714 nan 8.190 nan 0.000 0.447 83 D N 2.485 122.865 120.400 -0.033 0.000 2.505 83 D HA 0.242 4.884 4.640 0.003 0.000 0.249 83 D C 0.730 177.093 176.300 0.105 0.000 1.082 83 D CA -0.150 53.903 54.000 0.088 0.000 0.839 83 D CB 2.574 43.512 40.800 0.230 0.000 1.317 83 D HN 0.679 nan 8.370 nan 0.000 0.497 84 T N 0.431 115.051 114.554 0.110 0.000 3.081 84 T HA -0.026 4.326 4.350 0.003 0.000 0.250 84 T C 1.648 176.415 174.700 0.111 0.000 1.100 84 T CA -0.331 61.819 62.100 0.083 0.000 1.038 84 T CB -0.288 68.609 68.868 0.049 0.000 0.962 84 T HN 0.542 nan 8.240 nan 0.000 0.516 85 W N 2.568 123.854 121.300 -0.022 0.000 2.290 85 W HA -0.212 4.450 4.660 0.003 0.000 0.323 85 W C 1.946 178.389 176.519 -0.128 0.000 1.260 85 W CA 1.995 59.265 57.345 -0.124 0.000 1.266 85 W CB -0.292 28.982 29.460 -0.309 0.000 1.149 85 W HN 0.332 nan 8.180 nan 0.000 0.482 86 E N -0.506 119.707 120.200 0.022 0.000 2.118 86 E HA -0.246 4.106 4.350 0.003 0.000 0.195 86 E C 2.308 178.797 176.600 -0.186 0.000 0.992 86 E CA 1.960 58.252 56.400 -0.180 0.000 0.804 86 E CB -0.516 29.210 29.700 0.044 0.000 0.741 86 E HN 0.393 nan 8.360 nan 0.000 0.458 87 S N 0.567 116.224 115.700 -0.071 0.000 2.442 87 S HA -0.084 4.388 4.470 0.003 0.000 0.236 87 S C 1.880 176.432 174.600 -0.080 0.000 1.007 87 S CA 0.671 58.849 58.200 -0.037 0.000 0.965 87 S CB -0.231 62.974 63.200 0.010 0.000 0.773 87 S HN 0.186 nan 8.310 nan 0.000 0.504 88 L N 0.521 121.648 121.223 -0.161 0.000 2.558 88 L HA 0.171 4.513 4.340 0.003 0.000 0.225 88 L C 0.475 177.190 176.870 -0.259 0.000 1.128 88 L CA 0.011 54.745 54.840 -0.177 0.000 0.868 88 L CB -0.246 41.716 42.059 -0.162 0.000 1.006 88 L HN 0.249 nan 8.230 nan 0.000 0.454 89 Q N 1.141 120.719 119.800 -0.370 0.000 2.271 89 Q HA 0.007 4.349 4.340 0.003 0.000 0.273 89 Q C 0.707 176.593 176.000 -0.189 0.000 1.051 89 Q CA 0.407 55.982 55.803 -0.380 0.000 0.901 89 Q CB 0.996 29.419 28.738 -0.525 0.000 1.174 89 Q HN 0.255 nan 8.270 nan 0.000 0.385 90 K N 1.145 121.457 120.400 -0.146 0.000 2.217 90 K HA -0.041 4.280 4.320 0.003 0.000 0.202 90 K C 0.118 176.695 176.600 -0.039 0.000 1.051 90 K CA 0.786 57.029 56.287 -0.074 0.000 0.952 90 K CB 0.492 32.954 32.500 -0.063 0.000 0.736 90 K HN 0.401 nan 8.250 nan 0.000 0.453 91 E N 0.102 120.265 120.200 -0.063 0.000 2.145 91 E HA 0.038 4.390 4.350 0.003 0.000 0.270 91 E C -1.276 175.320 176.600 -0.006 0.000 0.906 91 E CA -0.796 55.600 56.400 -0.006 0.000 0.761 91 E CB 0.783 30.469 29.700 -0.023 0.000 1.116 91 E HN 0.059 nan 8.360 nan 0.000 0.408 92 W N 4.049 125.320 121.300 -0.049 0.000 2.343 92 W HA -0.048 4.614 4.660 0.003 0.000 0.337 92 W C -0.234 176.262 176.519 -0.039 0.000 1.320 92 W CA 0.388 57.716 57.345 -0.027 0.000 1.290 92 W CB 0.421 29.911 29.460 0.050 0.000 1.206 92 W HN 0.096 nan 8.180 nan 0.000 0.565 93 K N 4.817 124.579 120.400 -1.063 0.000 2.185 93 K HA 0.214 4.536 4.320 0.003 0.000 0.269 93 K C -0.514 175.224 176.600 -1.438 0.000 0.987 93 K CA -0.649 55.069 56.287 -0.948 0.000 0.865 93 K CB 1.003 33.213 32.500 -0.484 0.000 1.090 93 K HN 0.394 nan 8.250 nan 0.000 0.450 94 E N 0.492 120.071 120.200 -1.034 0.000 2.413 94 E HA -0.014 4.338 4.350 0.003 0.000 0.263 94 E C 0.630 177.049 176.600 -0.302 0.000 1.015 94 E CA 0.540 56.521 56.400 -0.698 0.000 0.916 94 E CB 0.390 29.936 29.700 -0.257 0.000 0.947 94 E HN 0.532 nan 8.360 nan 0.000 0.440 95 T N 2.453 116.951 114.554 -0.094 0.000 2.737 95 T HA -0.220 4.132 4.350 0.003 0.000 0.269 95 T C 1.658 176.396 174.700 0.063 0.000 1.040 95 T CA 1.165 63.312 62.100 0.080 0.000 1.142 95 T CB -0.164 68.894 68.868 0.316 0.000 0.861 95 T HN 0.366 nan 8.240 nan 0.000 0.456 96 L N 1.277 122.552 121.223 0.086 0.000 2.042 96 L HA -0.084 4.258 4.340 0.003 0.000 0.210 96 L C 2.103 178.944 176.870 -0.047 0.000 1.076 96 L CA 1.817 56.674 54.840 0.028 0.000 0.749 96 L CB -0.528 41.586 42.059 0.092 0.000 0.893 96 L HN 0.120 nan 8.230 nan 0.000 0.432 97 K N -1.177 119.206 120.400 -0.029 0.000 2.097 97 K HA -0.073 4.249 4.320 0.003 0.000 0.205 97 K C 1.925 178.530 176.600 0.008 0.000 1.050 97 K CA 1.358 57.643 56.287 -0.003 0.000 0.938 97 K CB -0.231 32.279 32.500 0.018 0.000 0.718 97 K HN 0.288 nan 8.250 nan 0.000 0.442 98 V N 1.893 121.839 119.914 0.054 0.000 2.343 98 V HA -0.238 3.884 4.120 0.003 0.000 0.247 98 V C 2.220 178.349 176.094 0.058 0.000 1.051 98 V CA 1.547 63.928 62.300 0.134 0.000 1.036 98 V CB -0.450 31.498 31.823 0.208 0.000 0.654 98 V HN 0.246 nan 8.190 nan 0.000 0.451 99 L N -0.377 120.783 121.223 -0.105 0.000 2.012 99 L HA -0.207 4.135 4.340 0.003 0.000 0.210 99 L C 2.759 179.420 176.870 -0.349 0.000 1.073 99 L CA 2.006 56.644 54.840 -0.337 0.000 0.748 99 L CB -0.572 40.977 42.059 -0.851 0.000 0.891 99 L HN 0.246 nan 8.230 nan 0.000 0.431 100 R N -0.791 119.535 120.500 -0.289 0.000 2.083 100 R HA -0.259 4.083 4.340 0.003 0.000 0.237 100 R C 2.436 178.667 176.300 -0.115 0.000 1.137 100 R CA 1.971 58.026 56.100 -0.076 0.000 0.951 100 R CB -0.365 29.936 30.300 0.000 0.000 0.851 100 R HN 0.385 nan 8.270 nan 0.000 0.434 101 H N -0.290 118.581 119.070 -0.331 0.000 2.319 101 H HA -0.187 4.371 4.556 0.003 0.000 0.297 101 H C 1.916 176.919 175.328 -0.541 0.000 1.097 101 H CA 2.453 58.135 56.048 -0.611 0.000 1.285 101 H CB -0.179 28.827 29.762 -1.259 0.000 1.368 101 H HN 0.358 nan 8.280 nan 0.000 0.495 102 H N -0.920 118.005 119.070 -0.243 0.000 2.423 102 H HA -0.088 4.470 4.556 0.003 0.000 0.297 102 H C 2.198 177.445 175.328 -0.137 0.000 1.075 102 H CA 1.386 57.321 56.048 -0.190 0.000 1.342 102 H CB 0.033 29.761 29.762 -0.057 0.000 1.395 102 H HN 0.428 nan 8.280 nan 0.000 0.530 103 Q N 1.346 121.163 119.800 0.028 0.000 2.046 103 Q HA -0.114 4.228 4.340 0.003 0.000 0.200 103 Q C 2.056 178.044 176.000 -0.020 0.000 0.975 103 Q CA 1.492 57.342 55.803 0.078 0.000 0.836 103 Q CB 0.022 28.904 28.738 0.239 0.000 0.896 103 Q HN 0.445 nan 8.270 nan 0.000 0.428 104 E N -0.105 120.036 120.200 -0.099 0.000 2.077 104 E HA -0.214 4.137 4.350 0.003 0.000 0.193 104 E C 1.799 178.284 176.600 -0.192 0.000 0.989 104 E CA 1.270 57.585 56.400 -0.140 0.000 0.800 104 E CB -0.103 29.488 29.700 -0.181 0.000 0.746 104 E HN 0.276 nan 8.360 nan 0.000 0.452 105 K N 0.706 120.916 120.400 -0.317 0.000 2.097 105 K HA -0.159 4.163 4.320 0.003 0.000 0.206 105 K C 1.985 178.505 176.600 -0.134 0.000 1.049 105 K CA 0.980 57.090 56.287 -0.294 0.000 0.933 105 K CB -0.026 32.208 32.500 -0.442 0.000 0.717 105 K HN 0.103 nan 8.250 nan 0.000 0.442 106 L N 0.575 121.752 121.223 -0.077 0.000 2.156 106 L HA -0.128 4.214 4.340 0.003 0.000 0.208 106 L C 2.190 179.047 176.870 -0.022 0.000 1.095 106 L CA 1.188 56.015 54.840 -0.021 0.000 0.770 106 L CB -0.197 41.873 42.059 0.020 0.000 0.914 106 L HN 0.256 nan 8.230 nan 0.000 0.439 107 E N 0.128 120.308 120.200 -0.033 0.000 2.106 107 E HA -0.072 4.279 4.350 0.003 0.000 0.192 107 E C 1.137 177.717 176.600 -0.033 0.000 0.984 107 E CA 0.634 57.019 56.400 -0.026 0.000 0.806 107 E CB 0.040 29.724 29.700 -0.026 0.000 0.750 107 E HN 0.490 nan 8.360 nan 0.000 0.458 148 V N 2.180 122.106 119.914 0.021 0.000 2.357 148 V HA 0.416 4.538 4.120 0.003 0.000 0.284 148 V C -2.242 173.876 176.094 0.040 0.000 1.018 148 V CA -1.691 60.625 62.300 0.026 0.000 0.841 148 V CB 1.257 33.092 31.823 0.020 0.000 0.991 148 V HN 0.409 nan 8.190 nan 0.000 0.437 149 P HA 0.066 nan 4.420 nan 0.000 0.266 149 P C -0.512 176.833 177.300 0.076 0.000 1.186 149 P CA 0.172 63.311 63.100 0.065 0.000 0.767 149 P CB 0.398 32.138 31.700 0.066 0.000 0.820 150 K N 1.378 121.832 120.400 0.090 0.000 2.159 150 K HA 0.390 4.712 4.320 0.003 0.000 0.266 150 K C -0.706 175.964 176.600 0.117 0.000 0.975 150 K CA -0.955 55.394 56.287 0.103 0.000 0.865 150 K CB 1.496 34.058 32.500 0.102 0.000 1.087 150 K HN 0.155 nan 8.250 nan 0.000 0.446 151 V N 4.218 124.229 119.914 0.161 0.000 2.461 151 V HA 0.188 4.310 4.120 0.003 0.000 0.275 151 V C 0.052 176.253 176.094 0.177 0.000 1.047 151 V CA -0.386 62.008 62.300 0.156 0.000 0.955 151 V CB 0.710 32.632 31.823 0.164 0.000 0.988 151 V HN 0.588 nan 8.190 nan 0.000 0.471 152 K N 3.969 124.433 120.400 0.107 0.000 2.371 152 K HA 0.530 4.852 4.320 0.003 0.000 0.251 152 K C -0.956 175.680 176.600 0.061 0.000 0.934 152 K CA -1.052 55.293 56.287 0.097 0.000 0.798 152 K CB 2.786 35.305 32.500 0.032 0.000 1.204 152 K HN 0.484 nan 8.250 nan 0.000 0.427 153 L N 3.128 124.394 121.223 0.071 0.000 2.361 153 L HA 0.249 4.591 4.340 0.003 0.000 0.278 153 L C -0.481 176.388 176.870 -0.002 0.000 1.113 153 L CA -0.019 54.847 54.840 0.044 0.000 0.849 153 L CB 0.220 42.326 42.059 0.079 0.000 1.155 153 L HN 0.501 nan 8.230 nan 0.000 0.452 154 L N 6.382 127.576 121.223 -0.048 0.000 2.289 154 L HA 0.588 4.929 4.340 0.003 0.000 0.285 154 L C -0.499 176.305 176.870 -0.110 0.000 1.049 154 L CA -0.371 54.390 54.840 -0.132 0.000 0.804 154 L CB 0.907 42.783 42.059 -0.305 0.000 1.195 154 L HN 1.036 nan 8.230 nan 0.000 0.428 155 C N 1.638 120.867 119.300 -0.119 0.000 3.272 155 C HA 0.859 5.320 4.460 0.003 0.000 0.363 155 C C 0.167 175.077 174.990 -0.133 0.000 1.514 155 C CA -0.370 58.584 59.018 -0.105 0.000 1.185 155 C CB 0.899 28.584 27.740 -0.092 0.000 1.716 155 C HN 0.870 nan 8.230 nan 0.000 0.440 156 G N -0.655 108.063 108.800 -0.136 0.000 2.820 156 G HA2 0.678 4.640 3.960 0.003 0.000 0.291 156 G HA3 0.678 4.640 3.960 0.003 0.000 0.291 156 G C 0.848 175.632 174.900 -0.193 0.000 1.323 156 G CA -0.029 44.979 45.100 -0.154 0.000 1.055 156 G HN 1.823 nan 8.290 nan 0.000 0.520 157 A N -0.273 122.430 122.820 -0.195 0.000 1.883 157 A HA -0.076 4.246 4.320 0.003 0.000 0.217 157 A C 1.958 179.373 177.584 -0.282 0.000 1.186 157 A CA 2.310 54.208 52.037 -0.232 0.000 0.624 157 A CB -0.647 18.239 19.000 -0.190 0.000 0.822 157 A HN 0.570 nan 8.150 nan 0.000 0.444 158 D N -0.282 119.989 120.400 -0.214 0.000 2.126 158 D HA -0.201 4.441 4.640 0.003 0.000 0.190 158 D C 1.923 178.085 176.300 -0.230 0.000 1.001 158 D CA 1.630 55.512 54.000 -0.196 0.000 0.841 158 D CB -0.503 40.224 40.800 -0.121 0.000 0.949 158 D HN 0.450 nan 8.370 nan 0.000 0.446 159 L N 0.368 121.468 121.223 -0.206 0.000 2.042 159 L HA -0.183 4.159 4.340 0.003 0.000 0.210 159 L C 2.384 178.946 176.870 -0.515 0.000 1.076 159 L CA 0.941 55.665 54.840 -0.194 0.000 0.749 159 L CB -0.173 41.822 42.059 -0.107 0.000 0.893 159 L HN 0.015 nan 8.230 nan 0.000 0.432 160 L N -0.066 120.771 121.223 -0.643 0.000 2.017 160 L HA -0.240 4.101 4.340 0.003 0.000 0.208 160 L C 2.269 178.454 176.870 -1.142 0.000 1.073 160 L CA 1.917 56.148 54.840 -1.015 0.000 0.745 160 L CB -0.571 41.108 42.059 -0.634 0.000 0.894 160 L HN 0.271 nan 8.230 nan 0.000 0.432 161 E N -0.758 118.840 120.200 -1.003 0.000 2.265 161 E HA -0.173 4.179 4.350 0.003 0.000 0.196 161 E C 2.127 178.418 176.600 -0.515 0.000 0.996 161 E CA 1.044 56.712 56.400 -1.220 0.000 0.832 161 E CB -0.119 29.117 29.700 -0.773 0.000 0.756 161 E HN 0.729 nan 8.360 nan 0.000 0.491 162 S N -0.223 115.305 115.700 -0.286 0.000 2.547 162 S HA -0.068 4.404 4.470 0.003 0.000 0.235 162 S C 1.605 176.373 174.600 0.279 0.000 0.980 162 S CA 0.232 58.479 58.200 0.078 0.000 0.941 162 S CB -0.578 62.770 63.200 0.247 0.000 0.763 162 S HN 0.296 nan 8.310 nan 0.000 0.532 163 F N 1.530 121.393 119.950 -0.144 0.000 2.307 163 F HA -0.074 4.455 4.527 0.003 0.000 0.301 163 F C 2.626 178.521 175.800 0.158 0.000 1.076 163 F CA 0.496 58.375 58.000 -0.202 0.000 1.383 163 F CB -0.144 38.761 39.000 -0.158 0.000 1.055 163 F HN 0.427 nan 8.300 nan 0.000 0.526 164 A N -0.199 122.886 122.820 0.441 0.000 2.275 164 A HA 0.184 4.506 4.320 0.003 0.000 0.212 164 A C 0.673 178.409 177.584 0.254 0.000 1.201 164 A CA 0.014 52.260 52.037 0.348 0.000 0.843 164 A CB -0.469 18.771 19.000 0.400 0.000 0.873 164 A HN -0.003 nan 8.150 nan 0.000 0.492 165 V N 2.314 122.388 119.914 0.268 0.000 2.521 165 V HA 0.126 4.248 4.120 0.003 0.000 0.286 165 V C -2.242 173.967 176.094 0.192 0.000 1.034 165 V CA -1.248 61.172 62.300 0.199 0.000 1.045 165 V CB 0.566 32.504 31.823 0.192 0.000 0.974 165 V HN 0.260 nan 8.190 nan 0.000 0.480 166 P HA 0.067 nan 4.420 nan 0.000 0.261 166 P C 0.476 177.833 177.300 0.096 0.000 1.183 166 P CA 0.444 63.607 63.100 0.105 0.000 0.761 166 P CB 0.105 31.846 31.700 0.070 0.000 0.785 167 N N 0.215 118.977 118.700 0.104 0.000 2.900 167 N HA -0.200 4.542 4.740 0.003 0.000 0.240 167 N C 0.616 176.167 175.510 0.068 0.000 0.953 167 N CA 0.677 53.774 53.050 0.078 0.000 0.950 167 N CB -1.413 37.095 38.487 0.036 0.000 1.102 167 N HN 0.315 nan 8.380 nan 0.000 0.593 168 L N -1.298 120.000 121.223 0.125 0.000 2.209 168 L HA 0.173 4.515 4.340 0.003 0.000 0.207 168 L C 0.090 176.910 176.870 -0.083 0.000 1.094 168 L CA 1.381 56.238 54.840 0.029 0.000 0.790 168 L CB 0.102 42.258 42.059 0.163 0.000 0.932 168 L HN 0.265 nan 8.230 nan 0.000 0.447 169 W N -0.019 121.357 121.300 0.127 0.000 2.883 169 W HA 0.449 5.111 4.660 0.003 0.000 0.335 169 W C -0.299 176.254 176.519 0.056 0.000 1.083 169 W CA -0.906 56.505 57.345 0.111 0.000 1.233 169 W CB 0.951 30.454 29.460 0.072 0.000 1.412 169 W HN -0.374 nan 8.180 nan 0.000 0.490 170 K N 1.413 121.969 120.400 0.258 0.000 2.339 170 K HA 0.108 4.430 4.320 0.003 0.000 0.286 170 K C 1.297 177.973 176.600 0.128 0.000 1.050 170 K CA 0.218 56.600 56.287 0.157 0.000 0.956 170 K CB 1.254 33.827 32.500 0.121 0.000 0.990 170 K HN 0.607 nan 8.250 nan 0.000 0.475 171 S N 2.803 118.553 115.700 0.083 0.000 2.374 171 S HA -0.241 4.231 4.470 0.003 0.000 0.227 171 S C 1.278 175.883 174.600 0.007 0.000 1.037 171 S CA 1.623 59.841 58.200 0.030 0.000 1.024 171 S CB -0.245 62.973 63.200 0.031 0.000 0.861 171 S HN 0.661 nan 8.310 nan 0.000 0.456 172 E N 1.739 121.958 120.200 0.031 0.000 2.204 172 E HA -0.037 4.314 4.350 0.003 0.000 0.194 172 E C 1.575 178.190 176.600 0.025 0.000 0.989 172 E CA 1.173 57.587 56.400 0.024 0.000 0.824 172 E CB -0.391 29.330 29.700 0.035 0.000 0.756 172 E HN 0.528 nan 8.360 nan 0.000 0.477 173 D N 0.498 120.931 120.400 0.054 0.000 2.097 173 D HA -0.064 4.578 4.640 0.003 0.000 0.197 173 D C 1.917 178.220 176.300 0.004 0.000 0.984 173 D CA 0.731 54.782 54.000 0.085 0.000 0.826 173 D CB -0.188 40.725 40.800 0.188 0.000 0.973 173 D HN 0.165 nan 8.370 nan 0.000 0.460 174 I N 0.898 121.387 120.570 -0.136 0.000 2.194 174 I HA -0.307 3.865 4.170 0.003 0.000 0.246 174 I C 2.243 178.220 176.117 -0.233 0.000 1.093 174 I CA 1.230 62.260 61.300 -0.450 0.000 1.355 174 I CB -0.444 37.166 38.000 -0.649 0.000 1.046 174 I HN 0.016 nan 8.210 nan 0.000 0.413 175 T N 0.002 114.476 114.554 -0.133 0.000 2.708 175 T HA -0.236 4.116 4.350 0.003 0.000 0.266 175 T C 1.859 176.472 174.700 -0.145 0.000 1.037 175 T CA 1.412 63.440 62.100 -0.119 0.000 1.146 175 T CB -0.273 68.562 68.868 -0.055 0.000 0.865 175 T HN 0.437 nan 8.240 nan 0.000 0.435 176 Q N 0.013 119.781 119.800 -0.053 0.000 2.172 176 Q HA 0.097 4.439 4.340 0.003 0.000 0.200 176 Q C 2.301 178.350 176.000 0.080 0.000 0.964 176 Q CA 0.830 56.630 55.803 -0.005 0.000 0.855 176 Q CB -0.283 28.497 28.738 0.069 0.000 0.918 176 Q HN 0.512 nan 8.270 nan 0.000 0.444 177 I N 0.333 120.967 120.570 0.107 0.000 2.163 177 I HA -0.241 3.931 4.170 0.003 0.000 0.240 177 I C 2.332 178.526 176.117 0.128 0.000 1.081 177 I CA 1.172 62.598 61.300 0.210 0.000 1.353 177 I CB -0.320 37.766 38.000 0.143 0.000 1.054 177 I HN 0.145 nan 8.210 nan 0.000 0.407 178 V N -1.263 118.648 119.914 -0.005 0.000 2.591 178 V HA -0.025 4.097 4.120 0.003 0.000 0.249 178 V C 2.426 178.424 176.094 -0.161 0.000 1.053 178 V CA 1.400 63.683 62.300 -0.029 0.000 1.068 178 V CB -1.134 30.694 31.823 0.008 0.000 0.689 178 V HN 0.303 nan 8.190 nan 0.000 0.462 179 A N 1.019 123.593 122.820 -0.411 0.000 1.930 179 A HA -0.018 4.303 4.320 0.003 0.000 0.215 179 A C 2.003 179.470 177.584 -0.195 0.000 1.176 179 A CA 1.677 53.423 52.037 -0.485 0.000 0.632 179 A CB -0.516 18.079 19.000 -0.675 0.000 0.819 179 A HN 0.627 nan 8.150 nan 0.000 0.445 180 N N -2.596 115.978 118.700 -0.209 0.000 2.250 180 N HA 0.150 4.892 4.740 0.003 0.000 0.190 180 N C 0.670 175.817 175.510 -0.604 0.000 1.116 180 N CA 0.623 53.452 53.050 -0.369 0.000 0.881 180 N CB 0.149 38.361 38.487 -0.458 0.000 1.006 180 N HN 0.625 nan 8.380 nan 0.000 0.491 181 Y N 0.199 120.508 120.300 0.014 0.000 2.891 181 Y HA 0.485 5.037 4.550 0.003 0.000 0.228 181 Y C 1.340 177.273 175.900 0.054 0.000 1.000 181 Y CA 0.481 58.605 58.100 0.040 0.000 1.491 181 Y CB 0.329 38.818 38.460 0.049 0.000 1.394 181 Y HN 0.003 nan 8.280 nan 0.000 0.477 182 G N 0.349 109.279 108.800 0.217 0.000 2.428 182 G HA2 0.134 4.096 3.960 0.003 0.000 0.681 182 G HA3 0.134 4.096 3.960 0.003 0.000 0.681 182 G C -1.962 173.030 174.900 0.154 0.000 1.340 182 G CA -1.015 44.182 45.100 0.162 0.000 0.915 182 G HN 0.153 nan 8.290 nan 0.000 0.645 183 L N 0.291 121.593 121.223 0.131 0.000 2.381 183 L HA 0.684 5.026 4.340 0.003 0.000 0.268 183 L C -0.176 176.748 176.870 0.090 0.000 0.997 183 L CA -0.991 53.898 54.840 0.083 0.000 0.818 183 L CB 2.299 44.383 42.059 0.040 0.000 1.310 183 L HN 0.520 nan 8.230 nan 0.000 0.416 184 I N 2.395 122.974 120.570 0.016 0.000 2.437 184 I HA 0.212 4.384 4.170 0.003 0.000 0.279 184 I C -0.517 175.545 176.117 -0.093 0.000 1.028 184 I CA -0.277 61.007 61.300 -0.027 0.000 1.142 184 I CB 1.774 39.733 38.000 -0.069 0.000 1.266 184 I HN 0.518 nan 8.210 nan 0.000 0.461 185 C N 7.991 127.222 119.300 -0.114 0.000 2.239 185 C HA 0.599 5.060 4.460 0.003 0.000 0.325 185 C C 0.246 175.127 174.990 -0.183 0.000 1.231 185 C CA -0.268 58.660 59.018 -0.149 0.000 1.652 185 C CB -0.029 27.622 27.740 -0.147 0.000 2.284 185 C HN 0.531 nan 8.230 nan 0.000 0.499 186 V N 6.169 125.977 119.914 -0.177 0.000 2.567 186 V HA 0.804 4.926 4.120 0.003 0.000 0.289 186 V C 0.478 176.463 176.094 -0.183 0.000 1.049 186 V CA 0.204 62.394 62.300 -0.184 0.000 0.969 186 V CB 1.767 33.499 31.823 -0.152 0.000 0.995 186 V HN 0.990 nan 8.190 nan 0.000 0.471 187 T N 3.634 118.064 114.554 -0.207 0.000 2.831 187 T HA 0.292 4.644 4.350 0.003 0.000 0.333 187 T C 0.252 174.801 174.700 -0.251 0.000 1.684 187 T CA -0.627 61.352 62.100 -0.201 0.000 1.049 187 T CB 1.385 70.144 68.868 -0.183 0.000 1.518 187 T HN 0.598 nan 8.240 nan 0.000 0.491 188 R N 0.995 121.366 120.500 -0.215 0.000 2.276 188 R HA 0.379 4.721 4.340 0.003 0.000 0.196 188 R C 0.747 176.921 176.300 -0.209 0.000 0.961 188 R CA 0.653 56.613 56.100 -0.233 0.000 1.024 188 R CB 0.349 30.560 30.300 -0.148 0.000 0.940 188 R HN 0.521 nan 8.270 nan 0.000 0.480 189 A N 0.266 122.985 122.820 -0.169 0.000 2.938 189 A HA 0.402 4.724 4.320 0.003 0.000 0.344 189 A C 0.912 178.425 177.584 -0.119 0.000 1.142 189 A CA -0.503 51.463 52.037 -0.119 0.000 0.841 189 A CB 0.699 19.649 19.000 -0.084 0.000 1.083 189 A HN 0.272 nan 8.150 nan 0.000 0.479 190 G N 0.708 109.422 108.800 -0.144 0.000 2.403 190 G HA2 -0.200 3.762 3.960 0.003 0.000 0.216 190 G HA3 -0.200 3.762 3.960 0.003 0.000 0.216 190 G C 1.306 176.183 174.900 -0.039 0.000 1.154 190 G CA 0.877 45.909 45.100 -0.114 0.000 0.784 190 G HN 0.612 nan 8.290 nan 0.000 0.538 191 N N 0.686 119.377 118.700 -0.014 0.000 2.396 191 N HA -0.087 4.655 4.740 0.003 0.000 0.180 191 N C 1.709 177.241 175.510 0.038 0.000 1.028 191 N CA 1.141 54.204 53.050 0.022 0.000 0.893 191 N CB -0.020 38.484 38.487 0.027 0.000 0.967 191 N HN 0.283 nan 8.380 nan 0.000 0.440 192 D N 0.356 120.766 120.400 0.017 0.000 2.084 192 D HA -0.033 4.608 4.640 0.003 0.000 0.196 192 D C 1.848 178.187 176.300 0.066 0.000 0.985 192 D CA 1.548 55.566 54.000 0.031 0.000 0.826 192 D CB -0.111 40.679 40.800 -0.017 0.000 0.978 192 D HN 0.237 nan 8.370 nan 0.000 0.456 193 A N 0.027 122.859 122.820 0.020 0.000 1.898 193 A HA -0.159 4.163 4.320 0.003 0.000 0.216 193 A C 2.179 179.837 177.584 0.123 0.000 1.181 193 A CA 1.251 53.312 52.037 0.040 0.000 0.620 193 A CB -0.570 18.403 19.000 -0.045 0.000 0.819 193 A HN 0.228 nan 8.150 nan 0.000 0.442 194 Q N -0.117 119.738 119.800 0.093 0.000 2.096 194 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 194 Q C 2.065 178.188 176.000 0.205 0.000 0.982 194 Q CA 1.884 57.764 55.803 0.128 0.000 0.850 194 Q CB -0.408 28.385 28.738 0.092 0.000 0.901 194 Q HN 0.789 nan 8.270 nan 0.000 0.422 195 K N -0.054 120.458 120.400 0.187 0.000 2.002 195 K HA -0.163 4.158 4.320 0.003 0.000 0.209 195 K C 2.043 178.801 176.600 0.262 0.000 1.048 195 K CA 1.138 57.562 56.287 0.229 0.000 0.930 195 K CB -0.303 32.299 32.500 0.169 0.000 0.714 195 K HN 0.060 nan 8.250 nan 0.000 0.438 196 F N 1.699 121.707 119.950 0.098 0.000 2.120 196 F HA -0.214 4.315 4.527 0.003 0.000 0.300 196 F C 1.858 177.715 175.800 0.094 0.000 1.095 196 F CA 1.527 59.569 58.000 0.069 0.000 1.249 196 F CB -0.088 38.920 39.000 0.013 0.000 0.995 196 F HN 0.037 nan 8.300 nan 0.000 0.480 197 I N -1.141 119.582 120.570 0.256 0.000 2.226 197 I HA -0.328 3.843 4.170 0.003 0.000 0.245 197 I C 2.275 178.527 176.117 0.225 0.000 1.100 197 I CA 1.567 62.989 61.300 0.203 0.000 1.374 197 I CB -0.698 37.421 38.000 0.198 0.000 1.057 197 I HN 0.232 nan 8.210 nan 0.000 0.413 198 Y N 1.956 122.370 120.300 0.191 0.000 2.224 198 Y HA -0.231 4.321 4.550 0.003 0.000 0.289 198 Y C 2.167 178.085 175.900 0.030 0.000 1.146 198 Y CA 1.569 59.795 58.100 0.210 0.000 1.182 198 Y CB -0.335 38.206 38.460 0.135 0.000 0.983 198 Y HN 0.166 nan 8.280 nan 0.000 0.524 199 E N -0.040 120.002 120.200 -0.264 0.000 2.516 199 E HA -0.033 4.319 4.350 0.003 0.000 0.199 199 E C 0.048 176.436 176.600 -0.353 0.000 1.069 199 E CA 0.492 56.656 56.400 -0.395 0.000 0.876 199 E CB 0.011 29.570 29.700 -0.235 0.000 0.843 199 E HN 0.179 nan 8.360 nan 0.000 0.530 200 S N 0.067 115.605 115.700 -0.270 0.000 2.605 200 S HA 0.113 4.584 4.470 0.003 0.000 0.308 200 S C 0.177 174.745 174.600 -0.054 0.000 1.113 200 S CA -0.902 57.187 58.200 -0.185 0.000 1.049 200 S CB 1.301 64.376 63.200 -0.209 0.000 1.001 200 S HN -0.105 nan 8.310 nan 0.000 0.480 201 D N 3.455 123.823 120.400 -0.053 0.000 2.123 201 D HA -0.121 4.520 4.640 0.003 0.000 0.196 201 D C 2.013 178.368 176.300 0.092 0.000 0.992 201 D CA 1.242 55.253 54.000 0.019 0.000 0.833 201 D CB -0.208 40.583 40.800 -0.014 0.000 0.954 201 D HN 0.411 nan 8.370 nan 0.000 0.455 202 V N 0.569 120.527 119.914 0.073 0.000 2.358 202 V HA -0.184 3.938 4.120 0.003 0.000 0.246 202 V C 2.311 178.515 176.094 0.184 0.000 1.047 202 V CA 1.224 63.604 62.300 0.134 0.000 1.035 202 V CB -0.283 31.594 31.823 0.091 0.000 0.658 202 V HN 0.151 nan 8.190 nan 0.000 0.452 203 L N -0.711 120.594 121.223 0.137 0.000 2.027 203 L HA -0.176 4.166 4.340 0.003 0.000 0.206 203 L C 2.524 179.458 176.870 0.106 0.000 1.074 203 L CA 2.351 57.279 54.840 0.147 0.000 0.745 203 L CB -0.925 41.227 42.059 0.153 0.000 0.898 203 L HN 0.611 nan 8.230 nan 0.000 0.433 204 W N 2.286 123.587 121.300 0.002 0.000 2.338 204 W HA -0.282 4.380 4.660 0.003 0.000 0.304 204 W C 2.435 178.934 176.519 -0.034 0.000 1.212 204 W CA 2.088 59.427 57.345 -0.009 0.000 1.264 204 W CB -0.207 29.229 29.460 -0.041 0.000 1.142 204 W HN 0.186 nan 8.180 nan 0.000 0.512 205 K N -0.537 119.864 120.400 0.002 0.000 2.103 205 K HA -0.223 4.099 4.320 0.003 0.000 0.207 205 K C 1.403 177.731 176.600 -0.454 0.000 1.048 205 K CA 1.646 57.814 56.287 -0.199 0.000 0.930 205 K CB -0.585 31.796 32.500 -0.198 0.000 0.716 205 K HN 0.170 nan 8.250 nan 0.000 0.444 206 H N 0.190 119.198 119.070 -0.104 0.000 2.505 206 H HA 0.085 4.643 4.556 0.003 0.000 0.286 206 H C 1.246 176.480 175.328 -0.157 0.000 1.072 206 H CA 0.110 56.097 56.048 -0.102 0.000 1.141 206 H CB 0.435 30.172 29.762 -0.041 0.000 1.550 206 H HN 0.337 nan 8.280 nan 0.000 0.547 207 R N 0.826 121.196 120.500 -0.217 0.000 2.211 207 R HA -0.139 4.202 4.340 0.003 0.000 0.240 207 R C 1.651 177.806 176.300 -0.242 0.000 1.144 207 R CA 1.663 57.605 56.100 -0.264 0.000 0.992 207 R CB -0.593 29.410 30.300 -0.495 0.000 0.869 207 R HN 0.139 nan 8.270 nan 0.000 0.462 208 S N 0.170 115.749 115.700 -0.202 0.000 2.469 208 S HA -0.099 4.373 4.470 0.003 0.000 0.238 208 S C 1.195 175.681 174.600 -0.190 0.000 0.998 208 S CA 1.270 59.375 58.200 -0.159 0.000 0.957 208 S CB -0.272 62.882 63.200 -0.077 0.000 0.764 208 S HN 0.564 nan 8.310 nan 0.000 0.514 209 N N 0.144 118.763 118.700 -0.135 0.000 2.230 209 N HA 0.396 5.137 4.740 0.003 0.000 0.202 209 N C -0.834 174.583 175.510 -0.155 0.000 1.119 209 N CA -0.079 52.920 53.050 -0.086 0.000 0.851 209 N CB 0.353 38.869 38.487 0.049 0.000 0.990 209 N HN 0.412 nan 8.380 nan 0.000 0.497 210 I N 1.469 121.874 120.570 -0.275 0.000 2.405 210 I HA 0.163 4.334 4.170 0.003 0.000 0.280 210 I C -0.564 175.381 176.117 -0.288 0.000 1.027 210 I CA -0.614 60.586 61.300 -0.167 0.000 1.161 210 I CB 0.709 38.667 38.000 -0.069 0.000 1.300 210 I HN 0.093 nan 8.210 nan 0.000 0.463 211 H N 5.952 124.996 119.070 -0.043 0.000 2.640 211 H HA 0.310 4.868 4.556 0.003 0.000 0.297 211 H C -0.400 174.799 175.328 -0.215 0.000 1.073 211 H CA -0.604 55.396 56.048 -0.080 0.000 1.305 211 H CB 1.818 31.569 29.762 -0.019 0.000 1.404 211 H HN 0.215 nan 8.280 nan 0.000 0.459 212 V N 5.057 124.886 119.914 -0.143 0.000 2.461 212 V HA 0.068 4.190 4.120 0.003 0.000 0.275 212 V C 0.397 176.268 176.094 -0.371 0.000 1.047 212 V CA -0.540 61.641 62.300 -0.199 0.000 0.955 212 V CB 1.393 33.145 31.823 -0.119 0.000 0.988 212 V HN 0.455 nan 8.190 nan 0.000 0.471 213 V N 5.648 125.324 119.914 -0.398 0.000 2.357 213 V HA 0.359 4.481 4.120 0.003 0.000 0.284 213 V C 0.211 176.123 176.094 -0.303 0.000 1.018 213 V CA -0.982 61.033 62.300 -0.474 0.000 0.841 213 V CB 1.441 32.983 31.823 -0.468 0.000 0.991 213 V HN 0.823 nan 8.190 nan 0.000 0.437 214 N N 3.882 122.419 118.700 -0.273 0.000 2.492 214 N HA 0.106 4.848 4.740 0.003 0.000 0.262 214 N C -0.035 175.162 175.510 -0.523 0.000 1.202 214 N CA 0.048 52.813 53.050 -0.475 0.000 0.926 214 N CB 1.467 39.584 38.487 -0.616 0.000 1.078 214 N HN 0.854 nan 8.380 nan 0.000 0.454 215 E N 2.120 121.978 120.200 -0.570 0.000 2.101 215 E HA 0.135 4.487 4.350 0.003 0.000 0.260 215 E C -0.143 176.187 176.600 -0.450 0.000 0.897 215 E CA -0.662 55.522 56.400 -0.362 0.000 0.744 215 E CB 0.287 29.860 29.700 -0.213 0.000 1.140 215 E HN 0.537 nan 8.360 nan 0.000 0.419 216 W N 3.655 124.961 121.300 0.009 0.000 2.518 216 W HA 0.161 4.823 4.660 0.002 0.000 0.273 216 W C 0.471 176.994 176.519 0.007 0.000 1.247 216 W CA -0.482 56.868 57.345 0.009 0.000 1.288 216 W CB 0.286 29.755 29.460 0.016 0.000 1.107 216 W HN 0.429 nan 8.180 nan 0.000 0.586 217 I N 1.665 122.331 120.570 0.160 0.000 2.379 217 I HA 0.109 4.280 4.170 0.003 0.000 0.290 217 I C 0.730 176.872 176.117 0.042 0.000 1.063 217 I CA -0.376 60.985 61.300 0.101 0.000 1.351 217 I CB 0.578 38.627 38.000 0.082 0.000 1.410 217 I HN -0.142 nan 8.210 nan 0.000 0.505 218 A N 7.022 129.866 122.820 0.040 0.000 2.489 218 A HA 0.224 4.546 4.320 0.003 0.000 0.289 218 A C -0.099 177.483 177.584 -0.002 0.000 1.216 218 A CA -0.001 52.040 52.037 0.007 0.000 0.883 218 A CB -0.709 18.300 19.000 0.015 0.000 1.110 218 A HN 0.851 nan 8.150 nan 0.000 0.523 219 N N 2.401 121.089 118.700 -0.021 0.000 2.399 219 N HA 0.361 5.102 4.740 0.003 0.000 0.284 219 N C -1.652 173.829 175.510 -0.047 0.000 1.025 219 N CA -0.625 52.411 53.050 -0.024 0.000 0.885 219 N CB 1.795 40.270 38.487 -0.021 0.000 1.339 219 N HN 0.501 nan 8.380 nan 0.000 0.487 220 D N 2.883 123.256 120.400 -0.044 0.000 2.879 220 D HA 0.179 4.821 4.640 0.003 0.000 0.351 220 D C -0.213 176.054 176.300 -0.055 0.000 1.239 220 D CA -0.056 53.909 54.000 -0.058 0.000 0.771 220 D CB 0.939 41.709 40.800 -0.050 0.000 1.176 220 D HN 0.460 nan 8.370 nan 0.000 0.496 221 I N 2.163 122.695 120.570 -0.064 0.000 2.268 221 I HA -0.027 4.144 4.170 0.003 0.000 0.298 221 I C 1.074 177.145 176.117 -0.078 0.000 1.185 221 I CA -0.015 61.253 61.300 -0.054 0.000 1.548 221 I CB -0.219 37.757 38.000 -0.040 0.000 1.492 221 I HN -0.014 nan 8.210 nan 0.000 0.711 222 S N 2.467 118.129 115.700 -0.064 0.000 2.580 222 S HA 0.169 4.641 4.470 0.003 0.000 0.274 222 S C 1.243 175.824 174.600 -0.032 0.000 1.329 222 S CA -0.629 57.536 58.200 -0.058 0.000 1.036 222 S CB 1.726 64.897 63.200 -0.049 0.000 0.919 222 S HN 0.489 nan 8.310 nan 0.000 0.515 223 S N 2.551 118.254 115.700 0.006 0.000 2.383 223 S HA -0.115 4.357 4.470 0.003 0.000 0.229 223 S C 1.919 176.473 174.600 -0.075 0.000 1.030 223 S CA 1.890 60.088 58.200 -0.003 0.000 1.002 223 S CB -0.857 62.368 63.200 0.042 0.000 0.829 223 S HN 0.898 nan 8.310 nan 0.000 0.467 224 T N 2.005 116.528 114.554 -0.052 0.000 2.788 224 T HA -0.068 4.284 4.350 0.003 0.000 0.268 224 T C 1.708 176.371 174.700 -0.062 0.000 1.044 224 T CA 1.134 63.200 62.100 -0.057 0.000 1.139 224 T CB -0.169 68.678 68.868 -0.034 0.000 0.867 224 T HN 0.434 nan 8.240 nan 0.000 0.454 225 K N 0.317 120.686 120.400 -0.052 0.000 2.217 225 K HA 0.085 4.407 4.320 0.003 0.000 0.202 225 K C 2.022 178.588 176.600 -0.056 0.000 1.051 225 K CA 0.523 56.783 56.287 -0.044 0.000 0.952 225 K CB -0.039 32.441 32.500 -0.032 0.000 0.736 225 K HN 0.240 nan 8.250 nan 0.000 0.453 226 I N 1.447 121.970 120.570 -0.078 0.000 2.163 226 I HA -0.215 3.957 4.170 0.003 0.000 0.240 226 I C 2.160 178.187 176.117 -0.150 0.000 1.081 226 I CA 1.451 62.693 61.300 -0.097 0.000 1.353 226 I CB -0.874 37.062 38.000 -0.108 0.000 1.054 226 I HN 0.161 nan 8.210 nan 0.000 0.407 227 R N 0.227 120.584 120.500 -0.238 0.000 2.091 227 R HA -0.196 4.146 4.340 0.003 0.000 0.238 227 R C 2.356 178.603 176.300 -0.088 0.000 1.136 227 R CA 1.445 57.390 56.100 -0.259 0.000 0.959 227 R CB -0.448 29.686 30.300 -0.277 0.000 0.856 227 R HN 0.306 nan 8.270 nan 0.000 0.437 228 R N 0.992 121.454 120.500 -0.064 0.000 2.073 228 R HA -0.126 4.216 4.340 0.003 0.000 0.234 228 R C 2.235 178.524 176.300 -0.018 0.000 1.134 228 R CA 1.617 57.701 56.100 -0.027 0.000 0.952 228 R CB -0.323 29.963 30.300 -0.023 0.000 0.850 228 R HN 0.226 nan 8.270 nan 0.000 0.433 229 A N 0.974 123.779 122.820 -0.026 0.000 1.883 229 A HA -0.155 4.167 4.320 0.003 0.000 0.217 229 A C 2.216 179.798 177.584 -0.002 0.000 1.186 229 A CA 1.546 53.575 52.037 -0.012 0.000 0.624 229 A CB -0.653 18.339 19.000 -0.014 0.000 0.822 229 A HN 0.378 nan 8.150 nan 0.000 0.444 230 L N -1.149 120.072 121.223 -0.003 0.000 2.017 230 L HA -0.201 4.141 4.340 0.003 0.000 0.208 230 L C 2.849 179.741 176.870 0.038 0.000 1.073 230 L CA 1.572 56.429 54.840 0.028 0.000 0.745 230 L CB -0.504 41.592 42.059 0.063 0.000 0.894 230 L HN 0.345 nan 8.230 nan 0.000 0.432 231 R N 0.021 120.544 120.500 0.038 0.000 2.127 231 R HA -0.156 4.186 4.340 0.003 0.000 0.238 231 R C 2.017 178.331 176.300 0.022 0.000 1.134 231 R CA 1.210 57.333 56.100 0.037 0.000 0.975 231 R CB -0.261 30.060 30.300 0.034 0.000 0.865 231 R HN 0.361 nan 8.270 nan 0.000 0.447 232 R N -0.458 120.051 120.500 0.015 0.000 2.320 232 R HA 0.084 4.426 4.340 0.003 0.000 0.211 232 R C 0.827 177.133 176.300 0.009 0.000 0.931 232 R CA 0.468 56.574 56.100 0.010 0.000 1.071 232 R CB 0.569 30.873 30.300 0.006 0.000 1.025 232 R HN 0.355 nan 8.270 nan 0.000 0.495 233 G N 1.236 110.043 108.800 0.012 0.000 2.160 233 G HA2 -0.326 3.635 3.960 0.003 0.000 0.251 233 G HA3 -0.326 3.635 3.960 0.003 0.000 0.251 233 G C -0.115 174.789 174.900 0.007 0.000 1.008 233 G CA 0.063 45.168 45.100 0.009 0.000 0.724 233 G HN 0.369 nan 8.290 nan 0.000 0.514 234 Q N -0.054 119.750 119.800 0.007 0.000 2.221 234 Q HA 0.574 4.916 4.340 0.003 0.000 0.242 234 Q C 0.629 176.632 176.000 0.005 0.000 0.940 234 Q CA -0.019 55.788 55.803 0.007 0.000 0.896 234 Q CB 1.428 30.171 28.738 0.007 0.000 1.226 234 Q HN 0.308 nan 8.270 nan 0.000 0.463 235 S N 0.981 116.686 115.700 0.008 0.000 2.564 235 S HA 0.200 4.672 4.470 0.003 0.000 0.278 235 S C 0.478 175.079 174.600 0.001 0.000 1.333 235 S CA -0.388 57.813 58.200 0.001 0.000 1.048 235 S CB 0.142 63.348 63.200 0.010 0.000 0.900 235 S HN 0.609 nan 8.310 nan 0.000 0.505 236 I N 1.166 121.727 120.570 -0.015 0.000 3.966 236 I HA 0.469 4.641 4.170 0.003 0.000 0.324 236 I C 0.392 176.486 176.117 -0.039 0.000 1.517 236 I CA -0.800 60.494 61.300 -0.010 0.000 1.117 236 I CB 0.049 38.044 38.000 -0.007 0.000 1.190 236 I HN 0.420 nan 8.210 nan 0.000 0.466 237 R N 1.318 121.756 120.500 -0.103 0.000 2.623 237 R HA 0.078 4.420 4.340 0.003 0.000 0.271 237 R C -0.265 175.909 176.300 -0.211 0.000 1.043 237 R CA 0.792 56.711 56.100 -0.301 0.000 1.083 237 R CB 0.093 30.064 30.300 -0.548 0.000 0.974 237 R HN 0.409 nan 8.270 nan 0.000 0.436 238 Y N 0.617 120.930 120.300 0.022 0.000 4.936 238 Y HA -0.312 4.240 4.550 0.004 0.000 0.260 238 Y C 0.598 176.511 175.900 0.021 0.000 0.928 238 Y CA 0.538 58.651 58.100 0.021 0.000 1.869 238 Y CB -1.502 36.968 38.460 0.018 0.000 1.344 238 Y HN 0.543 nan 8.280 nan 0.000 0.521 239 L N -0.436 120.846 121.223 0.098 0.000 2.609 239 L HA 0.310 4.652 4.340 0.003 0.000 0.230 239 L C 0.651 177.554 176.870 0.056 0.000 1.087 239 L CA 0.470 55.352 54.840 0.071 0.000 0.874 239 L CB 0.888 42.975 42.059 0.046 0.000 1.114 239 L HN 0.115 nan 8.230 nan 0.000 0.488 240 V N -4.940 115.000 119.914 0.044 0.000 3.114 240 V HA 0.623 4.744 4.120 0.003 0.000 0.308 240 V C -2.852 173.262 176.094 0.034 0.000 1.168 240 V CA -2.442 59.888 62.300 0.050 0.000 1.015 240 V CB 1.565 33.419 31.823 0.051 0.000 1.050 240 V HN -0.182 nan 8.190 nan 0.000 0.433 241 P HA 0.187 nan 4.420 nan 0.000 0.267 241 P C 0.043 177.346 177.300 0.004 0.000 1.200 241 P CA 0.241 63.355 63.100 0.022 0.000 0.772 241 P CB 0.480 32.188 31.700 0.013 0.000 0.855 242 D N 1.146 121.540 120.400 -0.010 0.000 2.133 242 D HA -0.166 4.475 4.640 0.003 0.000 0.192 242 D C 1.785 178.084 176.300 -0.001 0.000 1.001 242 D CA 1.553 55.535 54.000 -0.031 0.000 0.844 242 D CB -0.406 40.380 40.800 -0.023 0.000 0.944 242 D HN 0.342 nan 8.370 nan 0.000 0.447 243 L N -0.106 121.124 121.223 0.012 0.000 2.131 243 L HA -0.130 4.212 4.340 0.003 0.000 0.210 243 L C 2.445 179.357 176.870 0.070 0.000 1.092 243 L CA 0.418 55.278 54.840 0.033 0.000 0.759 243 L CB -0.230 41.836 42.059 0.011 0.000 0.903 243 L HN -0.022 nan 8.230 nan 0.000 0.435 244 V N -0.513 119.432 119.914 0.052 0.000 2.323 244 V HA -0.258 3.864 4.120 0.003 0.000 0.244 244 V C 2.483 178.657 176.094 0.133 0.000 1.041 244 V CA 1.694 64.047 62.300 0.089 0.000 1.025 244 V CB -0.524 31.333 31.823 0.058 0.000 0.656 244 V HN 0.518 nan 8.190 nan 0.000 0.451 245 Q N 0.363 120.206 119.800 0.072 0.000 2.084 245 Q HA -0.258 4.084 4.340 0.003 0.000 0.202 245 Q C 2.149 178.181 176.000 0.053 0.000 0.978 245 Q CA 2.105 57.938 55.803 0.050 0.000 0.844 245 Q CB -0.077 28.652 28.738 -0.014 0.000 0.898 245 Q HN 0.741 nan 8.270 nan 0.000 0.426 246 E N -0.673 119.556 120.200 0.049 0.000 2.077 246 E HA -0.200 4.152 4.350 0.003 0.000 0.193 246 E C 1.828 178.465 176.600 0.062 0.000 0.989 246 E CA 1.281 57.701 56.400 0.034 0.000 0.800 246 E CB -0.268 29.450 29.700 0.030 0.000 0.746 246 E HN 0.389 nan 8.360 nan 0.000 0.452 247 Y N 1.154 121.468 120.300 0.023 0.000 2.145 247 Y HA -0.209 4.342 4.550 0.002 0.000 0.286 247 Y C 1.940 177.904 175.900 0.107 0.000 1.145 247 Y CA 1.467 59.620 58.100 0.088 0.000 1.148 247 Y CB -0.069 38.457 38.460 0.111 0.000 0.981 247 Y HN -0.037 nan 8.280 nan 0.000 0.507 248 I N 0.117 120.801 120.570 0.191 0.000 2.179 248 I HA -0.292 3.880 4.170 0.003 0.000 0.242 248 I C 2.147 178.260 176.117 -0.006 0.000 1.088 248 I CA 1.589 62.956 61.300 0.112 0.000 1.357 248 I CB -0.373 37.750 38.000 0.206 0.000 1.051 248 I HN 0.286 nan 8.210 nan 0.000 0.409 249 E N 0.846 121.034 120.200 -0.019 0.000 2.152 249 E HA -0.233 4.119 4.350 0.003 0.000 0.192 249 E C 2.001 178.519 176.600 -0.136 0.000 0.983 249 E CA 0.827 57.194 56.400 -0.055 0.000 0.818 249 E CB -0.314 29.361 29.700 -0.042 0.000 0.758 249 E HN 0.484 nan 8.360 nan 0.000 0.467 250 K N 0.568 120.826 120.400 -0.236 0.000 2.097 250 K HA -0.143 4.179 4.320 0.003 0.000 0.206 250 K C 1.470 177.769 176.600 -0.503 0.000 1.049 250 K CA 1.184 57.225 56.287 -0.409 0.000 0.933 250 K CB 0.056 32.196 32.500 -0.601 0.000 0.717 250 K HN 0.198 nan 8.250 nan 0.000 0.442 251 H N 0.222 119.122 119.070 -0.284 0.000 2.549 251 H HA 0.148 4.706 4.556 0.003 0.000 0.279 251 H C -0.169 175.024 175.328 -0.225 0.000 1.018 251 H CA -0.026 55.847 56.048 -0.292 0.000 1.175 251 H CB 0.271 29.740 29.762 -0.488 0.000 1.485 251 H HN 0.270 nan 8.280 nan 0.000 0.543 252 N N 1.471 120.121 118.700 -0.084 0.000 2.707 252 N HA -0.197 4.545 4.740 0.003 0.000 0.253 252 N C 1.190 176.636 175.510 -0.106 0.000 0.998 252 N CA 0.268 53.281 53.050 -0.061 0.000 0.751 252 N CB -1.341 37.119 38.487 -0.045 0.000 0.920 252 N HN 0.439 nan 8.380 nan 0.000 0.539 253 L N -1.540 119.571 121.223 -0.187 0.000 2.127 253 L HA -0.132 4.210 4.340 0.003 0.000 0.211 253 L C 0.455 177.002 176.870 -0.538 0.000 1.089 253 L CA 1.472 56.054 54.840 -0.430 0.000 0.757 253 L CB -0.201 41.492 42.059 -0.611 0.000 0.899 253 L HN 0.251 nan 8.230 nan 0.000 0.434 254 Y N -0.704 119.585 120.300 -0.019 0.000 2.364 254 Y HA 0.430 4.982 4.550 0.003 0.000 0.340 254 Y C 0.354 176.251 175.900 -0.004 0.000 0.975 254 Y CA -0.605 57.493 58.100 -0.003 0.000 1.089 254 Y CB 1.822 40.286 38.460 0.008 0.000 1.192 254 Y HN -0.053 nan 8.280 nan 0.000 0.454 255 S N -0.621 115.168 115.700 0.150 0.000 2.703 255 S HA 0.292 4.764 4.470 0.003 0.000 0.273 255 S C 0.145 174.786 174.600 0.069 0.000 1.178 255 S CA -0.681 57.568 58.200 0.082 0.000 0.838 255 S CB 1.069 64.291 63.200 0.037 0.000 1.178 255 S HN 0.391 nan 8.310 nan 0.000 0.494 256 S N 0.678 116.403 115.700 0.043 0.000 2.370 256 S HA -0.144 4.327 4.470 0.003 0.000 0.226 256 S C 1.667 176.285 174.600 0.030 0.000 1.033 256 S CA 1.782 60.002 58.200 0.032 0.000 1.011 256 S CB -0.659 62.553 63.200 0.020 0.000 0.852 256 S HN 0.770 nan 8.310 nan 0.000 0.457 257 E N 1.238 121.452 120.200 0.023 0.000 2.051 257 E HA -0.168 4.184 4.350 0.003 0.000 0.192 257 E C 2.187 178.800 176.600 0.022 0.000 0.991 257 E CA 1.531 57.941 56.400 0.016 0.000 0.799 257 E CB -0.204 29.500 29.700 0.007 0.000 0.748 257 E HN 0.599 nan 8.360 nan 0.000 0.449 258 S N 0.212 115.929 115.700 0.029 0.000 2.399 258 S HA -0.195 4.277 4.470 0.003 0.000 0.231 258 S C 1.926 176.566 174.600 0.067 0.000 1.022 258 S CA 1.341 59.562 58.200 0.036 0.000 0.983 258 S CB -0.222 62.988 63.200 0.016 0.000 0.803 258 S HN 0.214 nan 8.310 nan 0.000 0.480 259 E N 1.630 121.877 120.200 0.078 0.000 2.265 259 E HA -0.076 4.276 4.350 0.003 0.000 0.196 259 E C 1.497 178.120 176.600 0.038 0.000 0.996 259 E CA 1.043 57.484 56.400 0.069 0.000 0.832 259 E CB -0.496 29.238 29.700 0.057 0.000 0.756 259 E HN 0.578 nan 8.360 nan 0.000 0.491 260 D N -0.260 120.156 120.400 0.027 0.000 2.347 260 D HA -0.030 4.612 4.640 0.003 0.000 0.215 260 D C 0.020 176.324 176.300 0.008 0.000 0.976 260 D CA 0.090 54.098 54.000 0.012 0.000 0.884 260 D CB 0.199 41.004 40.800 0.008 0.000 0.915 260 D HN 0.130 nan 8.370 nan 0.000 0.526 261 R N 1.251 121.760 120.500 0.015 0.000 2.638 261 R HA -0.045 4.296 4.340 0.003 0.000 0.268 261 R C 0.780 177.077 176.300 -0.005 0.000 1.006 261 R CA 0.153 56.258 56.100 0.008 0.000 1.088 261 R CB 0.149 30.461 30.300 0.020 0.000 0.950 261 R HN 0.043 nan 8.270 nan 0.000 0.419 262 N N -1.277 117.413 118.700 -0.016 0.000 2.713 262 N HA -0.215 4.527 4.740 0.003 0.000 0.251 262 N C -0.536 174.950 175.510 -0.040 0.000 1.117 262 N CA 1.243 54.272 53.050 -0.035 0.000 0.770 262 N CB -1.292 37.165 38.487 -0.051 0.000 1.137 262 N HN 0.765 nan 8.380 nan 0.000 0.566 263 A N -0.026 122.778 122.820 -0.027 0.000 2.520 263 A HA 0.442 4.764 4.320 0.003 0.000 0.235 263 A C 1.738 179.301 177.584 -0.035 0.000 1.065 263 A CA 1.169 53.189 52.037 -0.028 0.000 0.764 263 A CB -0.246 18.744 19.000 -0.018 0.000 1.002 263 A HN 1.247 nan 8.150 nan 0.000 0.502 264 G N 0.191 108.968 108.800 -0.038 0.000 2.205 264 G HA2 -0.193 3.769 3.960 0.003 0.000 0.269 264 G HA3 -0.193 3.769 3.960 0.003 0.000 0.269 264 G C 0.287 175.156 174.900 -0.051 0.000 0.977 264 G CA 0.587 45.663 45.100 -0.040 0.000 0.652 264 G HN 1.423 nan 8.290 nan 0.000 0.539 265 V N 0.935 120.811 119.914 -0.064 0.000 2.716 265 V HA 0.584 4.706 4.120 0.003 0.000 0.304 265 V C 0.944 176.972 176.094 -0.109 0.000 1.053 265 V CA -0.838 61.414 62.300 -0.079 0.000 0.984 265 V CB 1.865 33.639 31.823 -0.081 0.000 1.021 265 V HN 0.267 nan 8.190 nan 0.000 0.467 266 I N 3.516 124.016 120.570 -0.117 0.000 2.371 266 I HA 0.191 4.363 4.170 0.003 0.000 0.290 266 I C 0.034 176.017 176.117 -0.223 0.000 1.028 266 I CA -0.471 60.741 61.300 -0.146 0.000 1.345 266 I CB 1.213 39.145 38.000 -0.113 0.000 1.407 266 I HN 0.433 nan 8.210 nan 0.000 0.501 267 L N 6.320 127.364 121.223 -0.299 0.000 2.593 267 L HA -0.085 4.256 4.340 0.003 0.000 0.287 267 L C 1.477 178.046 176.870 -0.503 0.000 1.243 267 L CA 0.893 55.430 54.840 -0.505 0.000 0.890 267 L CB 0.690 42.418 42.059 -0.552 0.000 1.134 267 L HN 0.834 nan 8.230 nan 0.000 0.502 268 A N 6.312 128.748 122.820 -0.639 0.000 1.869 268 A HA -0.163 4.159 4.320 0.003 0.000 0.218 268 A C -0.499 176.823 177.584 -0.436 0.000 1.203 268 A CA 2.108 53.863 52.037 -0.471 0.000 0.638 268 A CB -2.107 16.622 19.000 -0.451 0.000 0.831 268 A HN 0.867 nan 8.150 nan 0.000 0.450 269 P HA -0.164 nan 4.420 nan 0.000 0.216 269 P C 1.539 178.723 177.300 -0.193 0.000 1.153 269 P CA 1.054 63.902 63.100 -0.421 0.000 0.858 269 P CB -0.207 31.147 31.700 -0.577 0.000 0.789 270 L N -1.061 120.020 121.223 -0.236 0.000 1.989 270 L HA -0.250 4.091 4.340 0.003 0.000 0.211 270 L C 2.784 179.600 176.870 -0.090 0.000 1.071 270 L CA 1.708 56.468 54.840 -0.135 0.000 0.749 270 L CB -1.200 40.771 42.059 -0.147 0.000 0.890 270 L HN -0.003 nan 8.230 nan 0.000 0.431 271 Q N 0.789 120.521 119.800 -0.113 0.000 2.045 271 Q HA -0.281 4.061 4.340 0.003 0.000 0.206 271 Q C 2.245 178.229 176.000 -0.026 0.000 0.991 271 Q CA 2.056 57.818 55.803 -0.068 0.000 0.851 271 Q CB -0.323 28.368 28.738 -0.078 0.000 0.911 271 Q HN 0.258 nan 8.270 nan 0.000 0.418 272 R N -0.815 119.681 120.500 -0.006 0.000 2.148 272 R HA -0.040 4.302 4.340 0.003 0.000 0.223 272 R C 1.098 177.424 176.300 0.044 0.000 1.088 272 R CA 1.356 57.481 56.100 0.042 0.000 0.985 272 R CB 0.006 30.372 30.300 0.109 0.000 0.880 272 R HN 0.333 nan 8.270 nan 0.000 0.451 273 N N -0.821 117.898 118.700 0.032 0.000 2.405 273 N HA -0.023 4.718 4.740 0.003 0.000 0.175 273 N C 1.122 176.649 175.510 0.028 0.000 1.051 273 N CA 1.056 54.131 53.050 0.041 0.000 0.899 273 N CB 0.231 38.747 38.487 0.048 0.000 1.000 273 N HN 0.130 nan 8.380 nan 0.000 0.451 274 T N 0.604 115.165 114.554 0.012 0.000 2.896 274 T HA 0.182 4.533 4.350 0.003 0.000 0.263 274 T C 1.097 175.802 174.700 0.009 0.000 1.050 274 T CA 0.595 62.700 62.100 0.009 0.000 1.140 274 T CB 0.072 68.938 68.868 -0.004 0.000 0.877 274 T HN 0.243 nan 8.240 nan 0.000 0.457 275 A N 0.000 122.825 122.820 0.008 0.000 2.254 275 A HA 0.000 4.322 4.320 0.003 0.000 0.244 275 A CA 0.000 52.043 52.037 0.010 0.000 0.836 275 A CB 0.000 19.003 19.000 0.006 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486