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_C 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 0.000 176.559 176.600 -0.069 0.000 1.382 5 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 5 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 6 K N 1.739 122.098 120.400 -0.067 0.000 2.143 6 K HA 0.455 4.775 4.320 -0.001 0.000 0.272 6 K C -0.937 175.630 176.600 -0.056 0.000 1.001 6 K CA -0.272 55.957 56.287 -0.096 0.000 0.915 6 K CB 1.720 34.175 32.500 -0.075 0.000 1.047 6 K HN 0.080 nan 8.250 nan 0.000 0.458 7 T N 2.826 117.335 114.554 -0.076 0.000 2.794 7 T HA 0.061 4.410 4.350 -0.001 0.000 0.296 7 T C -0.113 174.680 174.700 0.156 0.000 0.949 7 T CA -0.307 61.825 62.100 0.052 0.000 1.101 7 T CB 0.348 69.283 68.868 0.112 0.000 0.905 7 T HN 0.393 nan 8.240 nan 0.000 0.516 8 E N 1.915 122.181 120.200 0.110 0.000 2.338 8 E HA 0.391 4.741 4.350 -0.001 0.000 0.272 8 E C -0.618 176.056 176.600 0.124 0.000 1.029 8 E CA -0.403 56.059 56.400 0.104 0.000 0.872 8 E CB 0.993 30.734 29.700 0.068 0.000 1.015 8 E HN 0.242 nan 8.360 nan 0.000 0.417 9 V N 3.366 123.346 119.914 0.110 0.000 2.823 9 V HA 0.326 4.445 4.120 -0.001 0.000 0.312 9 V C -0.574 175.582 176.094 0.103 0.000 1.072 9 V CA -0.814 61.538 62.300 0.088 0.000 0.937 9 V CB 2.294 34.126 31.823 0.015 0.000 1.013 9 V HN 0.369 nan 8.190 nan 0.000 0.430 10 V N 5.331 125.310 119.914 0.109 0.000 2.444 10 V HA 0.478 4.597 4.120 -0.001 0.000 0.294 10 V C -0.354 175.819 176.094 0.132 0.000 1.022 10 V CA -0.512 61.871 62.300 0.139 0.000 0.850 10 V CB 1.706 33.597 31.823 0.114 0.000 0.992 10 V HN 0.615 nan 8.190 nan 0.000 0.426 11 L N 5.770 127.113 121.223 0.200 0.000 2.276 11 L HA 0.544 4.883 4.340 -0.001 0.000 0.286 11 L C -0.574 176.405 176.870 0.181 0.000 1.061 11 L CA -0.457 54.484 54.840 0.169 0.000 0.807 11 L CB 1.334 43.533 42.059 0.234 0.000 1.177 11 L HN 0.467 nan 8.230 nan 0.000 0.429 12 L N 4.203 125.470 121.223 0.073 0.000 2.343 12 L HA 0.731 5.070 4.340 -0.001 0.000 0.278 12 L C -0.361 176.548 176.870 0.064 0.000 0.996 12 L CA -0.205 54.661 54.840 0.043 0.000 0.831 12 L CB 1.466 43.481 42.059 -0.074 0.000 1.232 12 L HN 0.605 nan 8.230 nan 0.000 0.413 13 A N 5.039 127.965 122.820 0.177 0.000 2.258 13 A HA 0.660 4.979 4.320 -0.001 0.000 0.316 13 A C -0.341 177.425 177.584 0.302 0.000 1.279 13 A CA -0.453 51.709 52.037 0.208 0.000 0.876 13 A CB 0.331 19.511 19.000 0.299 0.000 1.170 13 A HN 0.800 nan 8.150 nan 0.000 0.520 14 C N 1.526 120.946 119.300 0.200 0.000 2.351 14 C HA 0.991 5.451 4.460 -0.001 0.000 0.359 14 C C 1.022 176.058 174.990 0.077 0.000 1.193 14 C CA 0.770 59.901 59.018 0.189 0.000 2.270 14 C CB 0.913 28.725 27.740 0.120 0.000 2.369 14 C HN 1.379 nan 8.230 nan 0.000 0.553 15 G N 0.746 109.531 108.800 -0.026 0.000 2.320 15 G HA2 0.307 4.267 3.960 -0.001 0.000 0.297 15 G HA3 0.307 4.267 3.960 -0.001 0.000 0.297 15 G C 0.141 174.837 174.900 -0.338 0.000 1.344 15 G CA 0.124 44.965 45.100 -0.432 0.000 0.851 15 G HN 0.501 nan 8.290 nan 0.000 0.567 16 S N -1.016 114.465 115.700 -0.365 0.000 2.406 16 S HA 0.190 4.659 4.470 -0.001 0.000 0.224 16 S C 0.825 175.423 174.600 -0.003 0.000 1.030 16 S CA 0.908 59.050 58.200 -0.098 0.000 0.958 16 S CB -0.447 62.742 63.200 -0.019 0.000 0.811 16 S HN 1.017 nan 8.310 nan 0.000 0.489 17 F N 1.669 121.544 119.950 -0.125 0.000 2.773 17 F HA -0.180 4.346 4.527 -0.001 0.000 0.251 17 F C 0.319 176.107 175.800 -0.020 0.000 1.020 17 F CA -0.049 57.828 58.000 -0.206 0.000 0.924 17 F CB -1.815 37.042 39.000 -0.238 0.000 0.919 17 F HN 0.140 nan 8.300 nan 0.000 0.846 18 N N 1.890 120.658 118.700 0.114 0.000 2.818 18 N HA 0.338 5.077 4.740 -0.001 0.000 0.301 18 N C -2.648 172.874 175.510 0.019 0.000 1.821 18 N CA -1.916 51.236 53.050 0.170 0.000 0.930 18 N CB 1.001 39.579 38.487 0.153 0.000 1.263 18 N HN 0.102 nan 8.380 nan 0.000 0.487 19 P HA 0.307 nan 4.420 nan 0.000 0.288 19 P C -0.030 177.396 177.300 0.209 0.000 1.297 19 P CA -0.760 62.447 63.100 0.178 0.000 0.864 19 P CB 1.840 33.669 31.700 0.214 0.000 1.237 20 I N 0.781 121.488 120.570 0.228 0.000 2.813 20 I HA 0.131 4.301 4.170 -0.001 0.000 0.287 20 I C 0.398 176.717 176.117 0.337 0.000 1.196 20 I CA 0.801 62.298 61.300 0.328 0.000 1.421 20 I CB 0.622 38.705 38.000 0.139 0.000 1.365 20 I HN 0.524 nan 8.210 nan 0.000 0.591 21 T N 2.256 117.106 114.554 0.493 0.000 2.831 21 T HA 0.355 4.704 4.350 -0.001 0.000 0.287 21 T C 0.747 175.528 174.700 0.135 0.000 1.070 21 T CA -0.820 61.392 62.100 0.187 0.000 1.010 21 T CB 1.180 70.070 68.868 0.037 0.000 1.264 21 T HN 0.568 nan 8.240 nan 0.000 0.532 22 N N -0.091 118.649 118.700 0.066 0.000 2.166 22 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 22 N C 1.650 177.188 175.510 0.047 0.000 1.019 22 N CA 0.935 54.024 53.050 0.064 0.000 0.856 22 N CB -0.619 37.902 38.487 0.058 0.000 0.993 22 N HN 0.429 nan 8.380 nan 0.000 0.426 23 M N 0.426 120.008 119.600 -0.030 0.000 2.159 23 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 23 M C 1.531 177.807 176.300 -0.041 0.000 1.063 23 M CA 1.379 56.634 55.300 -0.074 0.000 1.110 23 M CB -1.220 31.279 32.600 -0.169 0.000 1.374 23 M HN 0.276 nan 8.290 nan 0.000 0.411 24 H N -0.888 118.263 119.070 0.134 0.000 2.387 24 H HA -0.084 4.471 4.556 -0.001 0.000 0.299 24 H C 2.004 177.498 175.328 0.278 0.000 1.090 24 H CA 1.491 57.676 56.048 0.229 0.000 1.332 24 H CB -0.106 29.878 29.762 0.370 0.000 1.386 24 H HN 0.291 nan 8.280 nan 0.000 0.516 25 L N -0.230 121.174 121.223 0.302 0.000 2.179 25 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 25 L C 2.444 179.472 176.870 0.264 0.000 1.096 25 L CA 0.479 55.469 54.840 0.251 0.000 0.779 25 L CB -0.143 41.981 42.059 0.109 0.000 0.922 25 L HN 0.169 nan 8.230 nan 0.000 0.443 26 R N 0.153 120.761 120.500 0.180 0.000 2.081 26 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 26 R C 2.183 178.574 176.300 0.152 0.000 1.131 26 R CA 1.155 57.342 56.100 0.146 0.000 0.960 26 R CB -0.925 29.422 30.300 0.078 0.000 0.856 26 R HN 0.210 nan 8.270 nan 0.000 0.436 27 L N -0.063 121.232 121.223 0.119 0.000 2.021 27 L HA -0.198 4.142 4.340 -0.001 0.000 0.215 27 L C 2.213 179.086 176.870 0.004 0.000 1.074 27 L CA 1.752 56.597 54.840 0.009 0.000 0.760 27 L CB -0.878 41.138 42.059 -0.071 0.000 0.889 27 L HN 0.059 nan 8.230 nan 0.000 0.433 28 F N -0.525 119.511 119.950 0.144 0.000 2.146 28 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 28 F C 2.479 178.539 175.800 0.434 0.000 1.096 28 F CA 1.001 59.156 58.000 0.259 0.000 1.275 28 F CB -0.391 38.637 39.000 0.046 0.000 1.008 28 F HN 0.109 nan 8.300 nan 0.000 0.480 29 E N 0.514 121.018 120.200 0.507 0.000 2.051 29 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 29 E C 2.455 179.191 176.600 0.227 0.000 0.991 29 E CA 1.061 57.691 56.400 0.383 0.000 0.799 29 E CB -0.871 28.994 29.700 0.275 0.000 0.748 29 E HN 0.397 nan 8.360 nan 0.000 0.449 30 L N 0.723 122.049 121.223 0.172 0.000 1.989 30 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 30 L C 2.609 179.554 176.870 0.125 0.000 1.071 30 L CA 1.503 56.413 54.840 0.116 0.000 0.749 30 L CB -0.586 41.506 42.059 0.055 0.000 0.890 30 L HN 0.079 nan 8.230 nan 0.000 0.431 31 A N -0.246 122.635 122.820 0.101 0.000 1.933 31 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 31 A C 2.382 180.040 177.584 0.122 0.000 1.175 31 A CA 2.096 54.187 52.037 0.091 0.000 0.628 31 A CB -0.494 18.512 19.000 0.009 0.000 0.814 31 A HN 0.375 nan 8.150 nan 0.000 0.444 32 K N -0.569 119.905 120.400 0.123 0.000 2.025 32 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 32 K C 1.377 177.956 176.600 -0.036 0.000 1.049 32 K CA 1.679 57.948 56.287 -0.030 0.000 0.933 32 K CB -0.222 32.111 32.500 -0.278 0.000 0.714 32 K HN 0.342 nan 8.250 nan 0.000 0.438 33 D N -0.271 120.141 120.400 0.021 0.000 2.117 33 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 33 D C 1.707 178.026 176.300 0.032 0.000 0.987 33 D CA 1.042 55.054 54.000 0.019 0.000 0.829 33 D CB -0.345 40.491 40.800 0.060 0.000 0.961 33 D HN 0.286 nan 8.370 nan 0.000 0.460 34 Y N 1.116 121.412 120.300 -0.006 0.000 2.089 34 Y HA -0.240 4.309 4.550 -0.001 0.000 0.282 34 Y C 2.271 178.159 175.900 -0.019 0.000 1.139 34 Y CA 1.644 59.742 58.100 -0.002 0.000 1.123 34 Y CB -0.253 38.201 38.460 -0.010 0.000 0.980 34 Y HN -0.176 nan 8.280 nan 0.000 0.493 35 M N 0.513 120.093 119.600 -0.034 0.000 2.108 35 M HA -0.244 4.236 4.480 -0.001 0.000 0.261 35 M C 1.721 177.980 176.300 -0.069 0.000 1.066 35 M CA 1.578 56.808 55.300 -0.117 0.000 1.107 35 M CB -1.442 31.090 32.600 -0.114 0.000 1.356 35 M HN 0.375 nan 8.290 nan 0.000 0.406 36 N N 0.351 119.009 118.700 -0.070 0.000 2.270 36 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 36 N C 1.844 177.301 175.510 -0.089 0.000 1.016 36 N CA 1.416 54.430 53.050 -0.061 0.000 0.870 36 N CB -0.682 37.756 38.487 -0.082 0.000 0.979 36 N HN 0.473 nan 8.380 nan 0.000 0.431 37 G N 0.376 109.098 108.800 -0.130 0.000 2.432 37 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 37 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 37 G C 1.580 176.382 174.900 -0.163 0.000 1.135 37 G CA 1.672 46.692 45.100 -0.135 0.000 0.767 37 G HN 0.484 nan 8.290 nan 0.000 0.550 38 T N -1.838 112.574 114.554 -0.237 0.000 2.897 38 T HA 0.191 4.540 4.350 -0.001 0.000 0.271 38 T C 2.177 176.811 174.700 -0.109 0.000 1.084 38 T CA 1.239 63.229 62.100 -0.183 0.000 1.123 38 T CB -0.449 68.339 68.868 -0.133 0.000 0.865 38 T HN 1.448 nan 8.240 nan 0.000 0.496 39 G N 1.533 110.276 108.800 -0.095 0.000 2.184 39 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.264 39 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.264 39 G C 1.043 175.869 174.900 -0.123 0.000 0.975 39 G CA 0.403 45.451 45.100 -0.088 0.000 0.642 39 G HN 0.603 nan 8.290 nan 0.000 0.536 40 R N -1.254 119.137 120.500 -0.181 0.000 2.365 40 R HA 0.377 4.716 4.340 -0.001 0.000 0.223 40 R C 0.059 176.002 176.300 -0.593 0.000 0.899 40 R CA 0.339 56.208 56.100 -0.386 0.000 1.059 40 R CB 0.534 30.529 30.300 -0.509 0.000 1.086 40 R HN 0.475 nan 8.270 nan 0.000 0.522 41 Y N -0.945 119.309 120.300 -0.077 0.000 2.609 41 Y HA 0.386 4.936 4.550 -0.002 0.000 0.342 41 Y C -0.072 175.788 175.900 -0.068 0.000 1.058 41 Y CA -1.007 57.054 58.100 -0.065 0.000 1.055 41 Y CB 2.358 40.770 38.460 -0.080 0.000 1.292 41 Y HN -0.331 nan 8.280 nan 0.000 0.476 42 T N 1.608 116.246 114.554 0.140 0.000 2.965 42 T HA 0.339 4.688 4.350 -0.001 0.000 0.306 42 T C -1.175 173.551 174.700 0.042 0.000 0.991 42 T CA -0.598 61.529 62.100 0.045 0.000 1.001 42 T CB 0.868 69.747 68.868 0.018 0.000 0.984 42 T HN 0.319 nan 8.240 nan 0.000 0.446 43 V N 4.947 124.853 119.914 -0.013 0.000 2.405 43 V HA 0.095 4.214 4.120 -0.001 0.000 0.264 43 V C 1.504 177.593 176.094 -0.010 0.000 1.048 43 V CA 0.073 62.364 62.300 -0.014 0.000 0.966 43 V CB 0.748 32.515 31.823 -0.094 0.000 1.015 43 V HN 0.868 nan 8.190 nan 0.000 0.477 44 V N 2.072 122.032 119.914 0.076 0.000 3.590 44 V HA 0.435 4.555 4.120 -0.001 0.000 0.265 44 V C 0.517 176.733 176.094 0.203 0.000 1.239 44 V CA 0.554 62.914 62.300 0.100 0.000 1.117 44 V CB -0.324 31.548 31.823 0.081 0.000 0.818 44 V HN 0.755 nan 8.190 nan 0.000 0.451 45 K N -0.355 120.232 120.400 0.311 0.000 2.622 45 K HA 0.550 4.869 4.320 -0.001 0.000 0.273 45 K C -0.871 175.976 176.600 0.413 0.000 0.957 45 K CA 0.020 56.525 56.287 0.364 0.000 0.861 45 K CB 1.934 34.541 32.500 0.178 0.000 1.405 45 K HN 0.323 nan 8.250 nan 0.000 0.406 46 G N 3.101 112.020 108.800 0.197 0.000 2.452 46 G HA2 0.717 4.676 3.960 -0.001 0.000 0.324 46 G HA3 0.717 4.676 3.960 -0.001 0.000 0.324 46 G C -1.023 173.756 174.900 -0.202 0.000 1.214 46 G CA -0.648 44.451 45.100 -0.000 0.000 0.947 46 G HN 0.430 nan 8.290 nan 0.000 0.478 47 I N 2.118 122.680 120.570 -0.014 0.000 2.478 47 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 47 I C -0.550 175.539 176.117 -0.047 0.000 1.042 47 I CA -0.582 60.648 61.300 -0.117 0.000 1.067 47 I CB 2.283 40.210 38.000 -0.122 0.000 1.233 47 I HN 0.210 nan 8.210 nan 0.000 0.431 48 I N 4.691 125.127 120.570 -0.223 0.000 2.315 48 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 48 I C 0.206 176.202 176.117 -0.202 0.000 1.006 48 I CA -0.105 61.038 61.300 -0.262 0.000 1.265 48 I CB 1.695 39.348 38.000 -0.577 0.000 1.387 48 I HN 0.473 nan 8.210 nan 0.000 0.475 49 S N 8.507 124.182 115.700 -0.042 0.000 2.399 49 S HA 0.461 4.931 4.470 -0.001 0.000 0.215 49 S C -2.546 172.149 174.600 0.159 0.000 1.456 49 S CA -1.514 56.720 58.200 0.056 0.000 1.199 49 S CB 0.561 63.830 63.200 0.115 0.000 1.063 49 S HN 0.230 nan 8.310 nan 0.000 0.476 50 P HA 0.074 nan 4.420 nan 0.000 0.268 50 P C -0.104 177.276 177.300 0.133 0.000 1.204 50 P CA -0.275 62.959 63.100 0.224 0.000 0.768 50 P CB 0.682 32.443 31.700 0.101 0.000 0.842 51 V N 3.749 123.733 119.914 0.117 0.000 2.811 51 V HA 0.345 4.464 4.120 -0.001 0.000 0.302 51 V C 0.984 177.127 176.094 0.082 0.000 1.063 51 V CA 0.413 62.746 62.300 0.056 0.000 1.088 51 V CB 0.540 32.326 31.823 -0.061 0.000 0.982 51 V HN 0.739 nan 8.190 nan 0.000 0.485 52 G N 3.217 112.067 108.800 0.083 0.000 2.572 52 G HA2 0.147 4.106 3.960 -0.001 0.000 0.261 52 G HA3 0.147 4.106 3.960 -0.001 0.000 0.261 52 G C 0.506 175.487 174.900 0.135 0.000 1.197 52 G CA -0.163 44.980 45.100 0.071 0.000 0.870 52 G HN 0.809 nan 8.290 nan 0.000 0.548 53 D N 0.925 121.381 120.400 0.093 0.000 2.263 53 D HA -0.119 4.521 4.640 -0.001 0.000 0.208 53 D C 2.520 178.881 176.300 0.101 0.000 0.971 53 D CA 1.188 55.245 54.000 0.095 0.000 0.867 53 D CB -0.016 40.818 40.800 0.057 0.000 0.929 53 D HN 0.408 nan 8.370 nan 0.000 0.492 54 A N 0.268 123.157 122.820 0.116 0.000 2.178 54 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 54 A C 1.898 179.569 177.584 0.145 0.000 1.157 54 A CA 0.565 52.672 52.037 0.117 0.000 0.689 54 A CB -0.765 18.314 19.000 0.132 0.000 0.787 54 A HN 0.260 nan 8.150 nan 0.000 0.465 55 Y N 0.398 120.708 120.300 0.016 0.000 2.274 55 Y HA -0.175 4.374 4.550 -0.002 0.000 0.290 55 Y C 0.928 176.686 175.900 -0.236 0.000 1.145 55 Y CA 1.767 59.731 58.100 -0.228 0.000 1.203 55 Y CB 0.130 38.502 38.460 -0.146 0.000 0.984 55 Y HN 0.395 nan 8.280 nan 0.000 0.533 56 K N 0.403 120.730 120.400 -0.120 0.000 3.209 56 K HA -0.286 4.033 4.320 -0.001 0.000 0.289 56 K C 0.142 176.578 176.600 -0.273 0.000 1.191 56 K CA 1.093 57.270 56.287 -0.184 0.000 0.851 56 K CB -1.866 30.522 32.500 -0.187 0.000 1.242 56 K HN 0.524 nan 8.250 nan 0.000 0.480 57 K N 2.373 122.572 120.400 -0.335 0.000 2.436 57 K HA 0.031 4.351 4.320 -0.001 0.000 0.275 57 K C 0.370 176.899 176.600 -0.119 0.000 0.999 57 K CA 0.045 56.156 56.287 -0.293 0.000 0.980 57 K CB 0.515 32.916 32.500 -0.165 0.000 0.919 57 K HN 0.111 nan 8.250 nan 0.000 0.484 58 K N 2.405 122.741 120.400 -0.107 0.000 2.485 58 K HA -0.051 4.269 4.320 -0.001 0.000 0.277 58 K C 0.598 177.194 176.600 -0.005 0.000 0.990 58 K CA 1.235 57.491 56.287 -0.052 0.000 0.994 58 K CB 0.070 32.540 32.500 -0.051 0.000 0.906 58 K HN 0.847 nan 8.250 nan 0.000 0.488 59 G N 2.822 111.634 108.800 0.020 0.000 2.168 59 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.263 59 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.263 59 G C -0.172 174.793 174.900 0.109 0.000 0.977 59 G CA 0.332 45.471 45.100 0.065 0.000 0.659 59 G HN 0.552 nan 8.290 nan 0.000 0.533 60 L N 2.200 123.473 121.223 0.085 0.000 2.369 60 L HA 0.590 4.929 4.340 -0.001 0.000 0.279 60 L C 1.156 178.094 176.870 0.112 0.000 1.108 60 L CA -0.688 54.223 54.840 0.118 0.000 0.852 60 L CB 0.149 42.270 42.059 0.103 0.000 1.169 60 L HN 0.361 nan 8.230 nan 0.000 0.452 61 I N 3.517 124.169 120.570 0.137 0.000 3.156 61 I HA 0.501 4.670 4.170 -0.001 0.000 0.306 61 I C -2.077 174.110 176.117 0.116 0.000 1.048 61 I CA -2.381 58.970 61.300 0.086 0.000 1.207 61 I CB -0.031 37.958 38.000 -0.018 0.000 1.456 61 I HN 0.444 nan 8.210 nan 0.000 0.616 62 P HA -0.016 nan 4.420 nan 0.000 0.264 62 P C 0.153 177.530 177.300 0.129 0.000 1.183 62 P CA 0.321 63.495 63.100 0.124 0.000 0.763 62 P CB 0.837 32.609 31.700 0.119 0.000 0.807 63 A N 3.359 126.236 122.820 0.096 0.000 1.940 63 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 63 A C 1.959 179.583 177.584 0.068 0.000 1.176 63 A CA 1.542 53.630 52.037 0.085 0.000 0.631 63 A CB -1.795 17.244 19.000 0.066 0.000 0.814 63 A HN 0.613 nan 8.150 nan 0.000 0.446 64 Y N 0.242 120.495 120.300 -0.079 0.000 2.128 64 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 64 Y C 2.347 178.172 175.900 -0.124 0.000 1.154 64 Y CA 2.290 60.306 58.100 -0.139 0.000 1.149 64 Y CB -0.682 37.640 38.460 -0.230 0.000 0.976 64 Y HN 0.595 nan 8.280 nan 0.000 0.505 65 H N -1.092 117.984 119.070 0.010 0.000 2.353 65 H HA -0.084 4.471 4.556 -0.001 0.000 0.300 65 H C 2.339 177.585 175.328 -0.136 0.000 1.090 65 H CA 1.528 57.538 56.048 -0.063 0.000 1.327 65 H CB -0.012 29.780 29.762 0.051 0.000 1.383 65 H HN 0.217 nan 8.280 nan 0.000 0.508 66 R N 0.050 120.596 120.500 0.076 0.000 2.096 66 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 66 R C 2.302 178.555 176.300 -0.077 0.000 1.127 66 R CA 1.157 57.286 56.100 0.048 0.000 0.968 66 R CB -0.270 30.101 30.300 0.119 0.000 0.861 66 R HN 0.151 nan 8.270 nan 0.000 0.440 67 V N 1.578 121.410 119.914 -0.137 0.000 2.343 67 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 67 V C 2.297 178.203 176.094 -0.312 0.000 1.051 67 V CA 1.661 63.832 62.300 -0.215 0.000 1.036 67 V CB -0.357 31.337 31.823 -0.216 0.000 0.654 67 V HN 0.290 nan 8.190 nan 0.000 0.451 68 I N -0.754 119.557 120.570 -0.432 0.000 2.179 68 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 68 I C 2.524 178.365 176.117 -0.459 0.000 1.088 68 I CA 1.884 62.877 61.300 -0.511 0.000 1.357 68 I CB -0.404 37.178 38.000 -0.697 0.000 1.051 68 I HN 0.312 nan 8.210 nan 0.000 0.409 69 M N 0.421 119.775 119.600 -0.410 0.000 2.117 69 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 69 M C 2.545 178.721 176.300 -0.206 0.000 1.065 69 M CA 2.008 57.143 55.300 -0.276 0.000 1.114 69 M CB -0.480 32.054 32.600 -0.109 0.000 1.361 69 M HN 0.291 nan 8.290 nan 0.000 0.408 70 A N -0.197 122.489 122.820 -0.225 0.000 1.930 70 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 70 A C 1.909 179.338 177.584 -0.258 0.000 1.175 70 A CA 1.885 53.761 52.037 -0.269 0.000 0.627 70 A CB -0.584 18.197 19.000 -0.365 0.000 0.815 70 A HN 0.422 nan 8.150 nan 0.000 0.443 71 E N -0.136 119.914 120.200 -0.249 0.000 2.077 71 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 71 E C 1.898 178.388 176.600 -0.182 0.000 0.989 71 E CA 1.008 57.279 56.400 -0.215 0.000 0.800 71 E CB -0.254 29.319 29.700 -0.212 0.000 0.746 71 E HN 0.614 nan 8.360 nan 0.000 0.452 72 L N -0.302 120.810 121.223 -0.185 0.000 2.093 72 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 72 L C 2.385 179.189 176.870 -0.109 0.000 1.085 72 L CA 1.046 55.805 54.840 -0.135 0.000 0.755 72 L CB -0.412 41.564 42.059 -0.138 0.000 0.904 72 L HN 0.193 nan 8.230 nan 0.000 0.435 73 A N -0.362 122.384 122.820 -0.124 0.000 1.972 73 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 73 A C 2.115 179.624 177.584 -0.126 0.000 1.169 73 A CA 2.022 53.999 52.037 -0.100 0.000 0.635 73 A CB -0.678 18.264 19.000 -0.095 0.000 0.810 73 A HN 0.504 nan 8.150 nan 0.000 0.446 74 T N -3.481 110.968 114.554 -0.175 0.000 3.134 74 T HA 0.224 4.573 4.350 -0.001 0.000 0.260 74 T C 1.337 175.940 174.700 -0.162 0.000 1.027 74 T CA 0.466 62.440 62.100 -0.210 0.000 0.913 74 T CB 0.218 68.902 68.868 -0.307 0.000 1.046 74 T HN 0.459 nan 8.240 nan 0.000 0.553 75 K N 2.259 122.588 120.400 -0.119 0.000 2.044 75 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 75 K C 1.094 177.654 176.600 -0.066 0.000 1.049 75 K CA 1.926 58.161 56.287 -0.087 0.000 0.927 75 K CB -0.264 32.197 32.500 -0.065 0.000 0.713 75 K HN 0.460 nan 8.250 nan 0.000 0.443 76 N N 0.203 118.869 118.700 -0.055 0.000 2.314 76 N HA -0.013 4.726 4.740 -0.001 0.000 0.200 76 N C -0.729 174.764 175.510 -0.029 0.000 1.135 76 N CA -0.329 52.703 53.050 -0.030 0.000 0.835 76 N CB 0.897 39.378 38.487 -0.010 0.000 0.989 76 N HN -0.012 nan 8.380 nan 0.000 0.478 77 S N 0.524 116.178 115.700 -0.077 0.000 2.499 77 S HA 0.192 4.661 4.470 -0.001 0.000 0.279 77 S C 0.956 175.522 174.600 -0.057 0.000 1.219 77 S CA -0.760 57.386 58.200 -0.091 0.000 1.062 77 S CB 0.712 63.755 63.200 -0.262 0.000 0.978 77 S HN 0.057 nan 8.310 nan 0.000 0.489 78 K N 4.152 124.591 120.400 0.064 0.000 2.217 78 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 78 K C 1.285 177.994 176.600 0.183 0.000 1.051 78 K CA 0.906 57.268 56.287 0.125 0.000 0.952 78 K CB -0.124 32.487 32.500 0.185 0.000 0.736 78 K HN 0.865 nan 8.250 nan 0.000 0.453 79 W N -1.191 120.083 121.300 -0.044 0.000 2.413 79 W HA 0.421 5.080 4.660 -0.002 0.000 0.288 79 W C -0.901 175.567 176.519 -0.086 0.000 0.958 79 W CA -0.409 56.911 57.345 -0.042 0.000 1.333 79 W CB 0.146 29.600 29.460 -0.010 0.000 1.002 79 W HN -0.286 nan 8.180 nan 0.000 0.562 80 V N 4.645 124.019 119.914 -0.900 0.000 2.370 80 V HA 0.256 4.375 4.120 -0.001 0.000 0.279 80 V C 0.203 175.950 176.094 -0.578 0.000 1.029 80 V CA -0.210 61.484 62.300 -1.009 0.000 0.870 80 V CB 1.009 32.016 31.823 -1.361 0.000 0.984 80 V HN 0.144 nan 8.190 nan 0.000 0.451 81 E N 4.246 124.184 120.200 -0.437 0.000 2.404 81 E HA 0.784 5.133 4.350 -0.001 0.000 0.264 81 E C -1.627 174.800 176.600 -0.288 0.000 0.946 81 E CA -0.930 55.294 56.400 -0.294 0.000 0.806 81 E CB 2.347 31.948 29.700 -0.166 0.000 1.334 81 E HN 0.251 nan 8.360 nan 0.000 0.429 82 V N 0.856 120.643 119.914 -0.212 0.000 2.459 82 V HA 0.295 4.414 4.120 -0.001 0.000 0.295 82 V C -0.517 175.526 176.094 -0.084 0.000 1.029 82 V CA -0.682 61.504 62.300 -0.190 0.000 0.874 82 V CB 1.451 33.151 31.823 -0.205 0.000 0.985 82 V HN 0.689 nan 8.190 nan 0.000 0.438 83 D N 2.594 122.978 120.400 -0.026 0.000 2.391 83 D HA 0.241 4.880 4.640 -0.001 0.000 0.245 83 D C 0.774 177.135 176.300 0.102 0.000 1.069 83 D CA -0.157 53.900 54.000 0.096 0.000 0.831 83 D CB 2.557 43.510 40.800 0.255 0.000 1.204 83 D HN 0.689 nan 8.370 nan 0.000 0.503 84 T N 0.513 115.127 114.554 0.100 0.000 3.081 84 T HA -0.030 4.319 4.350 -0.001 0.000 0.250 84 T C 1.644 176.394 174.700 0.084 0.000 1.100 84 T CA -0.352 61.787 62.100 0.065 0.000 1.038 84 T CB -0.267 68.622 68.868 0.034 0.000 0.962 84 T HN 0.538 nan 8.240 nan 0.000 0.516 85 W N 2.565 123.847 121.300 -0.030 0.000 2.290 85 W HA -0.224 4.435 4.660 -0.002 0.000 0.328 85 W C 1.966 178.404 176.519 -0.135 0.000 1.272 85 W CA 2.002 59.268 57.345 -0.132 0.000 1.262 85 W CB -0.360 28.906 29.460 -0.323 0.000 1.151 85 W HN 0.326 nan 8.180 nan 0.000 0.473 86 E N -0.477 119.688 120.200 -0.057 0.000 2.085 86 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 86 E C 2.334 178.801 176.600 -0.222 0.000 0.994 86 E CA 2.030 58.283 56.400 -0.246 0.000 0.801 86 E CB -0.534 29.163 29.700 -0.005 0.000 0.743 86 E HN 0.391 nan 8.360 nan 0.000 0.453 87 S N 0.683 116.326 115.700 -0.096 0.000 2.419 87 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 87 S C 1.847 176.389 174.600 -0.097 0.000 1.019 87 S CA 0.785 58.951 58.200 -0.056 0.000 0.982 87 S CB -0.307 62.886 63.200 -0.012 0.000 0.789 87 S HN 0.202 nan 8.310 nan 0.000 0.490 88 L N 0.617 121.734 121.223 -0.177 0.000 2.591 88 L HA 0.194 4.533 4.340 -0.001 0.000 0.228 88 L C 0.445 177.153 176.870 -0.270 0.000 1.133 88 L CA -0.039 54.688 54.840 -0.189 0.000 0.880 88 L CB -0.269 41.688 42.059 -0.171 0.000 1.033 88 L HN 0.255 nan 8.230 nan 0.000 0.450 89 Q N 0.958 120.538 119.800 -0.367 0.000 2.296 89 Q HA 0.071 4.410 4.340 -0.001 0.000 0.262 89 Q C 0.645 176.534 176.000 -0.186 0.000 0.981 89 Q CA 0.220 55.799 55.803 -0.374 0.000 0.905 89 Q CB 1.326 29.744 28.738 -0.533 0.000 1.186 89 Q HN 0.224 nan 8.270 nan 0.000 0.399 90 K N 0.998 121.314 120.400 -0.140 0.000 2.288 90 K HA -0.024 4.296 4.320 -0.001 0.000 0.201 90 K C 0.121 176.702 176.600 -0.033 0.000 1.048 90 K CA 0.776 57.021 56.287 -0.069 0.000 0.956 90 K CB 0.513 32.979 32.500 -0.057 0.000 0.746 90 K HN 0.401 nan 8.250 nan 0.000 0.461 91 E N 0.011 120.182 120.200 -0.049 0.000 2.199 91 E HA 0.048 4.397 4.350 -0.001 0.000 0.265 91 E C -1.348 175.268 176.600 0.025 0.000 0.882 91 E CA -0.826 55.583 56.400 0.014 0.000 0.759 91 E CB 0.923 30.624 29.700 0.002 0.000 1.148 91 E HN 0.050 nan 8.360 nan 0.000 0.412 92 W N 3.737 125.007 121.300 -0.049 0.000 2.409 92 W HA -0.053 4.606 4.660 -0.002 0.000 0.338 92 W C -0.228 176.263 176.519 -0.047 0.000 1.273 92 W CA 0.512 57.835 57.345 -0.037 0.000 1.299 92 W CB 0.434 29.920 29.460 0.044 0.000 1.192 92 W HN 0.128 nan 8.180 nan 0.000 0.565 93 K N 4.764 124.546 120.400 -1.030 0.000 2.206 93 K HA 0.217 4.536 4.320 -0.001 0.000 0.264 93 K C -0.518 175.159 176.600 -1.538 0.000 0.967 93 K CA -0.605 55.111 56.287 -0.953 0.000 0.844 93 K CB 1.090 33.308 32.500 -0.469 0.000 1.099 93 K HN 0.394 nan 8.250 nan 0.000 0.441 94 E N 0.450 119.962 120.200 -1.147 0.000 2.437 94 E HA -0.023 4.326 4.350 -0.001 0.000 0.263 94 E C 0.637 177.016 176.600 -0.368 0.000 1.030 94 E CA 0.529 56.445 56.400 -0.807 0.000 0.934 94 E CB 0.410 29.934 29.700 -0.292 0.000 0.943 94 E HN 0.536 nan 8.360 nan 0.000 0.444 95 T N 2.205 116.669 114.554 -0.149 0.000 2.737 95 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 95 T C 1.655 176.373 174.700 0.030 0.000 1.040 95 T CA 1.070 63.193 62.100 0.039 0.000 1.142 95 T CB -0.152 68.895 68.868 0.298 0.000 0.861 95 T HN 0.349 nan 8.240 nan 0.000 0.456 96 L N 1.239 122.494 121.223 0.053 0.000 2.042 96 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 96 L C 2.108 178.936 176.870 -0.069 0.000 1.076 96 L CA 1.821 56.657 54.840 -0.007 0.000 0.749 96 L CB -0.489 41.606 42.059 0.061 0.000 0.893 96 L HN 0.113 nan 8.230 nan 0.000 0.432 97 K N -1.273 119.101 120.400 -0.044 0.000 2.155 97 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 97 K C 1.927 178.526 176.600 -0.001 0.000 1.052 97 K CA 1.285 57.564 56.287 -0.013 0.000 0.948 97 K CB -0.193 32.313 32.500 0.010 0.000 0.728 97 K HN 0.269 nan 8.250 nan 0.000 0.448 98 V N 1.923 121.862 119.914 0.042 0.000 2.295 98 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 98 V C 2.219 178.355 176.094 0.071 0.000 1.049 98 V CA 1.581 63.962 62.300 0.136 0.000 1.024 98 V CB -0.439 31.494 31.823 0.183 0.000 0.648 98 V HN 0.251 nan 8.190 nan 0.000 0.447 99 L N -0.378 120.790 121.223 -0.091 0.000 2.012 99 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 99 L C 2.757 179.456 176.870 -0.286 0.000 1.073 99 L CA 2.035 56.697 54.840 -0.296 0.000 0.748 99 L CB -0.582 41.020 42.059 -0.761 0.000 0.891 99 L HN 0.255 nan 8.230 nan 0.000 0.431 100 R N -0.716 119.642 120.500 -0.236 0.000 2.073 100 R HA -0.254 4.085 4.340 -0.001 0.000 0.234 100 R C 2.442 178.689 176.300 -0.088 0.000 1.134 100 R CA 1.959 58.040 56.100 -0.031 0.000 0.952 100 R CB -0.360 29.954 30.300 0.023 0.000 0.850 100 R HN 0.413 nan 8.270 nan 0.000 0.433 101 H N -0.389 118.491 119.070 -0.317 0.000 2.319 101 H HA -0.173 4.383 4.556 -0.001 0.000 0.297 101 H C 1.859 176.876 175.328 -0.518 0.000 1.097 101 H CA 2.380 58.070 56.048 -0.597 0.000 1.285 101 H CB -0.153 28.843 29.762 -1.276 0.000 1.368 101 H HN 0.358 nan 8.280 nan 0.000 0.495 102 H N -0.948 117.970 119.070 -0.253 0.000 2.428 102 H HA -0.081 4.474 4.556 -0.001 0.000 0.296 102 H C 2.150 177.397 175.328 -0.134 0.000 1.062 102 H CA 1.351 57.281 56.048 -0.198 0.000 1.350 102 H CB 0.090 29.820 29.762 -0.053 0.000 1.403 102 H HN 0.427 nan 8.280 nan 0.000 0.533 103 Q N 1.407 121.236 119.800 0.048 0.000 2.079 103 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 103 Q C 1.951 177.942 176.000 -0.014 0.000 0.974 103 Q CA 1.411 57.269 55.803 0.092 0.000 0.840 103 Q CB 0.076 28.975 28.738 0.269 0.000 0.898 103 Q HN 0.512 nan 8.270 nan 0.000 0.430 104 E N -0.041 120.103 120.200 -0.093 0.000 2.110 104 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 104 E C 1.845 178.338 176.600 -0.178 0.000 0.988 104 E CA 1.099 57.420 56.400 -0.131 0.000 0.804 104 E CB -0.139 29.461 29.700 -0.167 0.000 0.745 104 E HN 0.277 nan 8.360 nan 0.000 0.458 105 K N 1.107 121.332 120.400 -0.293 0.000 2.063 105 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 105 K C 2.065 178.590 176.600 -0.126 0.000 1.048 105 K CA 0.942 57.064 56.287 -0.275 0.000 0.928 105 K CB -0.043 32.201 32.500 -0.427 0.000 0.713 105 K HN 0.088 nan 8.250 nan 0.000 0.442 106 L N 0.742 121.922 121.223 -0.072 0.000 2.201 106 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 106 L C 1.122 177.981 176.870 -0.019 0.000 1.105 106 L CA 0.990 55.819 54.840 -0.017 0.000 0.775 106 L CB -0.120 41.953 42.059 0.024 0.000 0.913 106 L HN 0.164 nan 8.230 nan 0.000 0.440 107 E N 0.041 120.220 120.200 -0.034 0.000 2.301 107 E HA 0.281 4.631 4.350 -0.001 0.000 0.195 107 E C 0.047 176.626 176.600 -0.035 0.000 1.171 107 E CA -0.156 56.228 56.400 -0.027 0.000 1.142 107 E CB 0.210 29.893 29.700 -0.027 0.000 1.218 107 E HN 0.408 nan 8.360 nan 0.000 0.448 148 V N 3.119 123.044 119.914 0.018 0.000 2.406 148 V HA 0.381 4.501 4.120 -0.001 0.000 0.272 148 V C -2.145 173.971 176.094 0.038 0.000 1.043 148 V CA -1.431 60.883 62.300 0.023 0.000 0.915 148 V CB 0.918 32.750 31.823 0.016 0.000 0.988 148 V HN 0.332 nan 8.190 nan 0.000 0.466 149 P HA 0.098 nan 4.420 nan 0.000 0.267 149 P C -0.642 176.705 177.300 0.078 0.000 1.201 149 P CA 0.067 63.208 63.100 0.067 0.000 0.775 149 P CB 0.402 32.144 31.700 0.069 0.000 0.854 150 K N 0.968 121.426 120.400 0.095 0.000 2.206 150 K HA 0.457 4.776 4.320 -0.001 0.000 0.264 150 K C -0.774 175.902 176.600 0.126 0.000 0.967 150 K CA -1.022 55.330 56.287 0.109 0.000 0.844 150 K CB 2.029 34.594 32.500 0.109 0.000 1.099 150 K HN 0.172 nan 8.250 nan 0.000 0.441 151 V N 3.951 123.966 119.914 0.167 0.000 2.498 151 V HA 0.283 4.402 4.120 -0.001 0.000 0.279 151 V C -0.902 175.298 176.094 0.177 0.000 1.048 151 V CA -0.104 62.288 62.300 0.154 0.000 0.967 151 V CB 0.732 32.643 31.823 0.147 0.000 0.988 151 V HN 0.600 nan 8.190 nan 0.000 0.473 152 K N 5.600 126.066 120.400 0.110 0.000 2.375 152 K HA 0.478 4.797 4.320 -0.001 0.000 0.249 152 K C -1.055 175.579 176.600 0.056 0.000 0.942 152 K CA -0.884 55.463 56.287 0.101 0.000 0.806 152 K CB 2.240 34.773 32.500 0.055 0.000 1.227 152 K HN 0.645 nan 8.250 nan 0.000 0.430 153 L N 2.775 124.032 121.223 0.056 0.000 2.361 153 L HA 0.277 4.617 4.340 -0.001 0.000 0.278 153 L C -0.556 176.309 176.870 -0.009 0.000 1.113 153 L CA -0.055 54.804 54.840 0.031 0.000 0.849 153 L CB 0.233 42.328 42.059 0.060 0.000 1.155 153 L HN 0.501 nan 8.230 nan 0.000 0.452 154 L N 6.362 127.554 121.223 -0.052 0.000 2.295 154 L HA 0.587 4.926 4.340 -0.001 0.000 0.285 154 L C -0.524 176.283 176.870 -0.106 0.000 1.035 154 L CA -0.422 54.338 54.840 -0.133 0.000 0.806 154 L CB 0.925 42.797 42.059 -0.312 0.000 1.214 154 L HN 1.027 nan 8.230 nan 0.000 0.426 155 C N 1.615 120.847 119.300 -0.113 0.000 3.293 155 C HA 0.900 5.359 4.460 -0.001 0.000 0.362 155 C C 0.188 175.103 174.990 -0.126 0.000 1.539 155 C CA -0.463 58.498 59.018 -0.097 0.000 1.201 155 C CB 0.938 28.624 27.740 -0.091 0.000 1.770 155 C HN 0.853 nan 8.230 nan 0.000 0.440 156 G N -0.733 107.991 108.800 -0.126 0.000 2.597 156 G HA2 0.656 4.615 3.960 -0.001 0.000 0.317 156 G HA3 0.656 4.615 3.960 -0.001 0.000 0.317 156 G C 0.804 175.592 174.900 -0.186 0.000 1.230 156 G CA -0.091 44.923 45.100 -0.144 0.000 0.996 156 G HN 1.793 nan 8.290 nan 0.000 0.490 157 A N -0.240 122.466 122.820 -0.191 0.000 1.940 157 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 157 A C 1.950 179.367 177.584 -0.279 0.000 1.176 157 A CA 2.271 54.168 52.037 -0.233 0.000 0.631 157 A CB -0.505 18.380 19.000 -0.192 0.000 0.814 157 A HN 0.550 nan 8.150 nan 0.000 0.446 158 D N -0.328 119.947 120.400 -0.209 0.000 2.106 158 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 158 D C 1.874 178.044 176.300 -0.218 0.000 0.997 158 D CA 1.492 55.379 54.000 -0.188 0.000 0.834 158 D CB -0.401 40.329 40.800 -0.116 0.000 0.956 158 D HN 0.442 nan 8.370 nan 0.000 0.448 159 L N 0.085 121.191 121.223 -0.195 0.000 2.046 159 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 159 L C 2.297 178.880 176.870 -0.478 0.000 1.077 159 L CA 0.932 55.669 54.840 -0.172 0.000 0.747 159 L CB -0.224 41.785 42.059 -0.083 0.000 0.896 159 L HN 0.042 nan 8.230 nan 0.000 0.432 160 L N 0.077 120.923 121.223 -0.627 0.000 2.013 160 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 160 L C 2.302 178.457 176.870 -1.191 0.000 1.073 160 L CA 2.004 56.237 54.840 -1.011 0.000 0.753 160 L CB -0.689 40.987 42.059 -0.638 0.000 0.890 160 L HN 0.330 nan 8.230 nan 0.000 0.432 161 E N -0.810 118.767 120.200 -1.039 0.000 2.268 161 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 161 E C 2.116 178.399 176.600 -0.529 0.000 0.995 161 E CA 1.007 56.644 56.400 -1.272 0.000 0.836 161 E CB -0.184 29.012 29.700 -0.841 0.000 0.763 161 E HN 0.741 nan 8.360 nan 0.000 0.491 162 S N 0.288 115.821 115.700 -0.277 0.000 2.500 162 S HA -0.096 4.373 4.470 -0.001 0.000 0.239 162 S C 1.669 176.458 174.600 0.315 0.000 0.989 162 S CA 0.381 58.642 58.200 0.102 0.000 0.951 162 S CB -0.687 62.690 63.200 0.295 0.000 0.759 162 S HN 0.302 nan 8.310 nan 0.000 0.523 163 F N 1.469 121.342 119.950 -0.129 0.000 2.307 163 F HA -0.093 4.433 4.527 -0.002 0.000 0.301 163 F C 2.659 178.565 175.800 0.178 0.000 1.076 163 F CA 0.494 58.403 58.000 -0.151 0.000 1.383 163 F CB -0.179 38.760 39.000 -0.103 0.000 1.055 163 F HN 0.435 nan 8.300 nan 0.000 0.526 164 A N -0.227 122.864 122.820 0.451 0.000 2.238 164 A HA 0.163 4.482 4.320 -0.001 0.000 0.210 164 A C 0.732 178.467 177.584 0.252 0.000 1.179 164 A CA 0.022 52.270 52.037 0.351 0.000 0.827 164 A CB -0.457 18.784 19.000 0.400 0.000 0.856 164 A HN -0.005 nan 8.150 nan 0.000 0.488 165 V N 2.471 122.543 119.914 0.264 0.000 2.485 165 V HA 0.107 4.227 4.120 -0.001 0.000 0.287 165 V C -2.233 173.972 176.094 0.186 0.000 1.022 165 V CA -1.171 61.246 62.300 0.196 0.000 1.067 165 V CB 0.392 32.328 31.823 0.188 0.000 0.967 165 V HN 0.269 nan 8.190 nan 0.000 0.479 166 P HA 0.035 nan 4.420 nan 0.000 0.260 166 P C 0.587 177.943 177.300 0.093 0.000 1.172 166 P CA 0.526 63.687 63.100 0.101 0.000 0.760 166 P CB 0.102 31.842 31.700 0.067 0.000 0.773 167 N N 0.149 118.909 118.700 0.100 0.000 2.929 167 N HA -0.212 4.527 4.740 -0.001 0.000 0.234 167 N C 0.766 176.322 175.510 0.076 0.000 0.908 167 N CA 0.845 53.942 53.050 0.077 0.000 0.993 167 N CB -1.429 37.079 38.487 0.036 0.000 1.075 167 N HN 0.303 nan 8.380 nan 0.000 0.603 168 L N -0.755 120.542 121.223 0.123 0.000 2.093 168 L HA 0.065 4.404 4.340 -0.001 0.000 0.208 168 L C 0.189 177.043 176.870 -0.027 0.000 1.085 168 L CA 1.668 56.536 54.840 0.047 0.000 0.755 168 L CB -0.013 42.147 42.059 0.168 0.000 0.904 168 L HN 0.296 nan 8.230 nan 0.000 0.435 169 W N -0.155 121.212 121.300 0.112 0.000 2.883 169 W HA 0.434 5.093 4.660 -0.001 0.000 0.335 169 W C -0.253 176.287 176.519 0.035 0.000 1.083 169 W CA -0.969 56.429 57.345 0.089 0.000 1.233 169 W CB 0.859 30.335 29.460 0.025 0.000 1.412 169 W HN -0.363 nan 8.180 nan 0.000 0.490 170 K N 1.588 122.136 120.400 0.248 0.000 2.379 170 K HA 0.077 4.396 4.320 -0.001 0.000 0.284 170 K C 1.312 177.974 176.600 0.103 0.000 1.044 170 K CA 0.336 56.711 56.287 0.146 0.000 0.974 170 K CB 1.150 33.720 32.500 0.116 0.000 0.962 170 K HN 0.631 nan 8.250 nan 0.000 0.474 171 S N 2.934 118.674 115.700 0.067 0.000 2.380 171 S HA -0.253 4.216 4.470 -0.001 0.000 0.229 171 S C 1.298 175.897 174.600 -0.003 0.000 1.043 171 S CA 1.735 59.945 58.200 0.017 0.000 1.038 171 S CB -0.276 62.938 63.200 0.023 0.000 0.872 171 S HN 0.676 nan 8.310 nan 0.000 0.456 172 E N 1.687 121.901 120.200 0.022 0.000 2.268 172 E HA 0.019 4.368 4.350 -0.001 0.000 0.195 172 E C 1.457 178.068 176.600 0.019 0.000 0.995 172 E CA 1.053 57.464 56.400 0.018 0.000 0.836 172 E CB -0.463 29.255 29.700 0.030 0.000 0.763 172 E HN 0.531 nan 8.360 nan 0.000 0.491 173 D N 0.553 120.977 120.400 0.041 0.000 2.084 173 D HA -0.055 4.584 4.640 -0.001 0.000 0.196 173 D C 1.854 178.146 176.300 -0.014 0.000 0.985 173 D CA 0.754 54.796 54.000 0.069 0.000 0.826 173 D CB -0.183 40.717 40.800 0.166 0.000 0.978 173 D HN 0.149 nan 8.370 nan 0.000 0.456 174 I N 0.816 121.293 120.570 -0.155 0.000 2.118 174 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 174 I C 2.258 178.251 176.117 -0.206 0.000 1.070 174 I CA 1.328 62.366 61.300 -0.436 0.000 1.327 174 I CB -0.549 37.071 38.000 -0.634 0.000 1.034 174 I HN 0.035 nan 8.210 nan 0.000 0.405 175 T N 0.071 114.552 114.554 -0.121 0.000 2.635 175 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 175 T C 1.857 176.486 174.700 -0.119 0.000 1.040 175 T CA 1.604 63.647 62.100 -0.095 0.000 1.156 175 T CB -0.371 68.475 68.868 -0.036 0.000 0.863 175 T HN 0.429 nan 8.240 nan 0.000 0.430 176 Q N 0.008 119.783 119.800 -0.040 0.000 2.167 176 Q HA 0.040 4.379 4.340 -0.001 0.000 0.202 176 Q C 2.330 178.386 176.000 0.093 0.000 0.970 176 Q CA 0.936 56.745 55.803 0.010 0.000 0.855 176 Q CB -0.341 28.443 28.738 0.078 0.000 0.911 176 Q HN 0.536 nan 8.270 nan 0.000 0.438 177 I N 0.188 120.815 120.570 0.096 0.000 2.163 177 I HA -0.243 3.926 4.170 -0.001 0.000 0.240 177 I C 2.356 178.548 176.117 0.126 0.000 1.081 177 I CA 1.190 62.598 61.300 0.180 0.000 1.353 177 I CB -0.415 37.656 38.000 0.118 0.000 1.054 177 I HN 0.157 nan 8.210 nan 0.000 0.407 178 V N -0.986 118.932 119.914 0.008 0.000 2.515 178 V HA -0.087 4.032 4.120 -0.001 0.000 0.250 178 V C 2.390 178.387 176.094 -0.162 0.000 1.058 178 V CA 1.559 63.843 62.300 -0.026 0.000 1.064 178 V CB -1.136 30.689 31.823 0.004 0.000 0.675 178 V HN 0.321 nan 8.190 nan 0.000 0.461 179 A N 0.792 123.385 122.820 -0.379 0.000 1.935 179 A HA 0.027 4.346 4.320 -0.001 0.000 0.214 179 A C 1.986 179.462 177.584 -0.181 0.000 1.178 179 A CA 1.479 53.246 52.037 -0.449 0.000 0.640 179 A CB -0.499 18.119 19.000 -0.636 0.000 0.825 179 A HN 0.602 nan 8.150 nan 0.000 0.447 180 N N -2.306 116.295 118.700 -0.165 0.000 2.322 180 N HA 0.143 4.882 4.740 -0.001 0.000 0.181 180 N C 0.668 175.856 175.510 -0.536 0.000 1.088 180 N CA 0.748 53.601 53.050 -0.329 0.000 0.885 180 N CB 0.083 38.326 38.487 -0.408 0.000 1.013 180 N HN 0.624 nan 8.380 nan 0.000 0.472 181 Y N -0.079 120.223 120.300 0.005 0.000 3.059 181 Y HA 0.525 5.074 4.550 -0.001 0.000 0.212 181 Y C 1.329 177.254 175.900 0.042 0.000 0.947 181 Y CA 0.367 58.486 58.100 0.031 0.000 1.571 181 Y CB 0.223 38.707 38.460 0.040 0.000 1.432 181 Y HN -0.015 nan 8.280 nan 0.000 0.450 182 G N 0.135 109.070 108.800 0.225 0.000 2.335 182 G HA2 0.256 4.215 3.960 -0.001 0.000 0.592 182 G HA3 0.256 4.215 3.960 -0.001 0.000 0.592 182 G C -2.132 172.844 174.900 0.126 0.000 1.442 182 G CA -1.063 44.124 45.100 0.144 0.000 0.976 182 G HN 0.156 nan 8.290 nan 0.000 0.652 183 L N 0.254 121.531 121.223 0.090 0.000 2.408 183 L HA 0.690 5.029 4.340 -0.001 0.000 0.268 183 L C -0.356 176.547 176.870 0.053 0.000 0.986 183 L CA -0.928 53.942 54.840 0.050 0.000 0.820 183 L CB 2.358 44.426 42.059 0.014 0.000 1.303 183 L HN 0.508 nan 8.230 nan 0.000 0.411 184 I N 2.549 123.123 120.570 0.007 0.000 2.420 184 I HA 0.242 4.411 4.170 -0.001 0.000 0.282 184 I C -0.624 175.435 176.117 -0.097 0.000 1.019 184 I CA -0.315 60.972 61.300 -0.022 0.000 1.130 184 I CB 1.787 39.760 38.000 -0.046 0.000 1.262 184 I HN 0.515 nan 8.210 nan 0.000 0.454 185 C N 8.038 127.263 119.300 -0.125 0.000 2.251 185 C HA 0.631 5.091 4.460 -0.001 0.000 0.323 185 C C 0.195 175.073 174.990 -0.185 0.000 1.241 185 C CA -0.294 58.630 59.018 -0.157 0.000 1.601 185 C CB 0.070 27.715 27.740 -0.158 0.000 2.251 185 C HN 0.545 nan 8.230 nan 0.000 0.488 186 V N 6.129 125.936 119.914 -0.177 0.000 2.567 186 V HA 0.797 4.916 4.120 -0.001 0.000 0.289 186 V C 0.519 176.505 176.094 -0.182 0.000 1.049 186 V CA 0.233 62.423 62.300 -0.183 0.000 0.969 186 V CB 1.719 33.452 31.823 -0.150 0.000 0.995 186 V HN 1.004 nan 8.190 nan 0.000 0.471 187 T N 3.383 117.813 114.554 -0.208 0.000 2.831 187 T HA 0.278 4.627 4.350 -0.001 0.000 0.333 187 T C 0.241 174.790 174.700 -0.252 0.000 1.684 187 T CA -0.625 61.354 62.100 -0.201 0.000 1.049 187 T CB 1.369 70.129 68.868 -0.179 0.000 1.518 187 T HN 0.609 nan 8.240 nan 0.000 0.491 188 R N 0.771 121.144 120.500 -0.210 0.000 2.297 188 R HA 0.418 4.757 4.340 -0.001 0.000 0.197 188 R C 0.523 176.709 176.300 -0.190 0.000 0.943 188 R CA 0.640 56.608 56.100 -0.220 0.000 1.038 188 R CB 0.356 30.575 30.300 -0.136 0.000 0.957 188 R HN 0.515 nan 8.270 nan 0.000 0.484 189 A N -0.173 122.552 122.820 -0.160 0.000 2.709 189 A HA 0.430 4.749 4.320 -0.001 0.000 0.332 189 A C 0.680 178.194 177.584 -0.117 0.000 1.241 189 A CA -0.580 51.389 52.037 -0.112 0.000 0.782 189 A CB 1.072 20.026 19.000 -0.076 0.000 1.109 189 A HN 0.264 nan 8.150 nan 0.000 0.472 190 G N 0.647 109.367 108.800 -0.133 0.000 2.453 190 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.215 190 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.215 190 G C 1.139 176.017 174.900 -0.036 0.000 1.147 190 G CA 0.590 45.623 45.100 -0.110 0.000 0.802 190 G HN 0.613 nan 8.290 nan 0.000 0.535 191 N N 0.578 119.272 118.700 -0.011 0.000 2.515 191 N HA -0.053 4.686 4.740 -0.001 0.000 0.185 191 N C 1.324 176.858 175.510 0.039 0.000 1.109 191 N CA 0.614 53.680 53.050 0.026 0.000 0.903 191 N CB 0.120 38.624 38.487 0.029 0.000 0.969 191 N HN 0.217 nan 8.380 nan 0.000 0.450 192 D N 0.236 120.644 120.400 0.014 0.000 2.107 192 D HA 0.059 4.699 4.640 -0.001 0.000 0.204 192 D C 1.847 178.182 176.300 0.058 0.000 0.978 192 D CA 1.339 55.352 54.000 0.020 0.000 0.852 192 D CB -0.029 40.751 40.800 -0.034 0.000 1.008 192 D HN 0.206 nan 8.370 nan 0.000 0.458 193 A N 0.292 123.120 122.820 0.012 0.000 1.873 193 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 193 A C 2.127 179.781 177.584 0.117 0.000 1.186 193 A CA 1.258 53.315 52.037 0.033 0.000 0.616 193 A CB -0.637 18.332 19.000 -0.052 0.000 0.823 193 A HN 0.198 nan 8.150 nan 0.000 0.442 194 Q N -0.147 119.703 119.800 0.084 0.000 2.077 194 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 194 Q C 2.079 178.198 176.000 0.199 0.000 0.989 194 Q CA 2.054 57.929 55.803 0.121 0.000 0.853 194 Q CB -0.435 28.356 28.738 0.089 0.000 0.907 194 Q HN 0.786 nan 8.270 nan 0.000 0.418 195 K N -0.279 120.230 120.400 0.182 0.000 2.057 195 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 195 K C 2.037 178.791 176.600 0.257 0.000 1.050 195 K CA 0.850 57.273 56.287 0.227 0.000 0.935 195 K CB -0.221 32.377 32.500 0.164 0.000 0.715 195 K HN 0.068 nan 8.250 nan 0.000 0.439 196 F N 1.675 121.681 119.950 0.093 0.000 2.134 196 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 196 F C 1.763 177.617 175.800 0.090 0.000 1.097 196 F CA 1.379 59.416 58.000 0.063 0.000 1.264 196 F CB -0.037 38.966 39.000 0.005 0.000 1.001 196 F HN -0.016 nan 8.300 nan 0.000 0.479 197 I N -1.044 119.658 120.570 0.221 0.000 2.252 197 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 197 I C 2.261 178.510 176.117 0.220 0.000 1.102 197 I CA 1.455 62.860 61.300 0.175 0.000 1.385 197 I CB -0.737 37.375 38.000 0.187 0.000 1.064 197 I HN 0.220 nan 8.210 nan 0.000 0.414 198 Y N 2.144 122.561 120.300 0.195 0.000 2.274 198 Y HA -0.208 4.341 4.550 -0.002 0.000 0.290 198 Y C 2.091 177.998 175.900 0.013 0.000 1.145 198 Y CA 1.498 59.723 58.100 0.208 0.000 1.203 198 Y CB -0.313 38.225 38.460 0.129 0.000 0.984 198 Y HN 0.196 nan 8.280 nan 0.000 0.533 199 E N -0.100 119.939 120.200 -0.268 0.000 2.511 199 E HA 0.004 4.353 4.350 -0.001 0.000 0.196 199 E C 0.125 176.512 176.600 -0.355 0.000 1.066 199 E CA 0.468 56.626 56.400 -0.404 0.000 0.871 199 E CB 0.054 29.617 29.700 -0.229 0.000 0.863 199 E HN 0.190 nan 8.360 nan 0.000 0.520 200 S N 0.426 115.960 115.700 -0.277 0.000 2.659 200 S HA 0.127 4.596 4.470 -0.001 0.000 0.312 200 S C 0.118 174.680 174.600 -0.063 0.000 1.114 200 S CA -0.819 57.262 58.200 -0.199 0.000 1.063 200 S CB 1.348 64.402 63.200 -0.243 0.000 0.996 200 S HN -0.149 nan 8.310 nan 0.000 0.478 201 D N 3.493 123.853 120.400 -0.067 0.000 2.123 201 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 201 D C 1.974 178.322 176.300 0.080 0.000 0.992 201 D CA 1.213 55.216 54.000 0.004 0.000 0.833 201 D CB -0.166 40.617 40.800 -0.028 0.000 0.954 201 D HN 0.401 nan 8.370 nan 0.000 0.455 202 V N 0.382 120.333 119.914 0.063 0.000 2.358 202 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 202 V C 2.250 178.455 176.094 0.185 0.000 1.047 202 V CA 1.216 63.593 62.300 0.127 0.000 1.035 202 V CB -0.260 31.619 31.823 0.093 0.000 0.658 202 V HN 0.169 nan 8.190 nan 0.000 0.452 203 L N -0.733 120.573 121.223 0.137 0.000 2.027 203 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 203 L C 2.515 179.455 176.870 0.117 0.000 1.074 203 L CA 2.281 57.212 54.840 0.151 0.000 0.745 203 L CB -0.909 41.238 42.059 0.146 0.000 0.898 203 L HN 0.600 nan 8.230 nan 0.000 0.433 204 W N 2.355 123.650 121.300 -0.009 0.000 2.335 204 W HA -0.271 4.389 4.660 0.000 0.000 0.311 204 W C 2.456 178.948 176.519 -0.046 0.000 1.213 204 W CA 2.039 59.373 57.345 -0.018 0.000 1.274 204 W CB -0.253 29.179 29.460 -0.046 0.000 1.148 204 W HN 0.180 nan 8.180 nan 0.000 0.498 205 K N -0.448 119.992 120.400 0.066 0.000 2.113 205 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 205 K C 1.313 177.647 176.600 -0.444 0.000 1.047 205 K CA 1.798 57.985 56.287 -0.167 0.000 0.928 205 K CB -0.622 31.747 32.500 -0.218 0.000 0.716 205 K HN 0.188 nan 8.250 nan 0.000 0.446 206 H N 0.075 119.098 119.070 -0.079 0.000 2.487 206 H HA 0.087 4.642 4.556 -0.001 0.000 0.290 206 H C 1.215 176.451 175.328 -0.153 0.000 1.081 206 H CA 0.097 56.090 56.048 -0.091 0.000 1.116 206 H CB 0.418 30.159 29.762 -0.035 0.000 1.560 206 H HN 0.349 nan 8.280 nan 0.000 0.548 207 R N 0.777 121.148 120.500 -0.215 0.000 2.170 207 R HA -0.134 4.205 4.340 -0.001 0.000 0.242 207 R C 1.647 177.800 176.300 -0.246 0.000 1.145 207 R CA 1.690 57.624 56.100 -0.275 0.000 0.984 207 R CB -0.518 29.459 30.300 -0.537 0.000 0.869 207 R HN 0.140 nan 8.270 nan 0.000 0.455 208 S N -0.025 115.555 115.700 -0.199 0.000 2.474 208 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 208 S C 1.240 175.742 174.600 -0.163 0.000 0.997 208 S CA 1.174 59.286 58.200 -0.145 0.000 0.949 208 S CB -0.297 62.863 63.200 -0.067 0.000 0.766 208 S HN 0.577 nan 8.310 nan 0.000 0.517 209 N N 0.135 118.756 118.700 -0.133 0.000 2.230 209 N HA 0.387 5.126 4.740 -0.001 0.000 0.202 209 N C -0.836 174.542 175.510 -0.219 0.000 1.119 209 N CA -0.084 52.906 53.050 -0.101 0.000 0.851 209 N CB 0.324 38.827 38.487 0.025 0.000 0.990 209 N HN 0.417 nan 8.380 nan 0.000 0.497 210 I N 1.265 121.623 120.570 -0.353 0.000 2.411 210 I HA 0.206 4.375 4.170 -0.001 0.000 0.284 210 I C -0.713 175.164 176.117 -0.401 0.000 1.012 210 I CA -0.679 60.463 61.300 -0.263 0.000 1.119 210 I CB 1.065 38.998 38.000 -0.111 0.000 1.261 210 I HN 0.066 nan 8.210 nan 0.000 0.448 211 H N 5.920 124.956 119.070 -0.057 0.000 2.541 211 H HA 0.354 4.909 4.556 -0.001 0.000 0.316 211 H C -0.539 174.641 175.328 -0.247 0.000 1.043 211 H CA -0.695 55.289 56.048 -0.108 0.000 1.232 211 H CB 2.180 31.916 29.762 -0.044 0.000 1.406 211 H HN 0.216 nan 8.280 nan 0.000 0.469 212 V N 4.748 124.564 119.914 -0.163 0.000 2.432 212 V HA 0.074 4.193 4.120 -0.001 0.000 0.271 212 V C 0.423 176.285 176.094 -0.388 0.000 1.046 212 V CA -0.553 61.618 62.300 -0.215 0.000 0.945 212 V CB 1.311 33.057 31.823 -0.128 0.000 0.992 212 V HN 0.455 nan 8.190 nan 0.000 0.471 213 V N 5.736 125.408 119.914 -0.404 0.000 2.357 213 V HA 0.371 4.490 4.120 -0.001 0.000 0.284 213 V C 0.184 176.097 176.094 -0.302 0.000 1.018 213 V CA -0.943 61.083 62.300 -0.456 0.000 0.841 213 V CB 1.440 33.010 31.823 -0.421 0.000 0.991 213 V HN 0.832 nan 8.190 nan 0.000 0.437 214 N N 3.960 122.492 118.700 -0.280 0.000 2.518 214 N HA 0.261 5.000 4.740 -0.001 0.000 0.266 214 N C -0.126 175.069 175.510 -0.525 0.000 1.196 214 N CA -0.247 52.503 53.050 -0.499 0.000 0.947 214 N CB 1.600 39.647 38.487 -0.733 0.000 1.098 214 N HN 0.895 nan 8.380 nan 0.000 0.450 215 E N 0.481 120.323 120.200 -0.596 0.000 2.182 215 E HA 0.227 4.576 4.350 -0.001 0.000 0.258 215 E C -0.542 175.780 176.600 -0.465 0.000 0.879 215 E CA -0.732 55.445 56.400 -0.372 0.000 0.754 215 E CB 0.069 29.643 29.700 -0.209 0.000 1.162 215 E HN 0.529 nan 8.360 nan 0.000 0.419 216 W N 3.090 124.395 121.300 0.009 0.000 2.576 216 W HA 0.267 4.926 4.660 -0.002 0.000 0.270 216 W C 0.378 176.901 176.519 0.007 0.000 1.255 216 W CA -0.448 56.903 57.345 0.009 0.000 1.314 216 W CB 0.263 29.732 29.460 0.014 0.000 1.101 216 W HN 0.430 nan 8.180 nan 0.000 0.595 217 I N 2.198 122.866 120.570 0.164 0.000 2.268 217 I HA 0.112 4.281 4.170 -0.001 0.000 0.298 217 I C 0.907 177.054 176.117 0.049 0.000 1.185 217 I CA -0.438 60.926 61.300 0.106 0.000 1.548 217 I CB -0.668 37.386 38.000 0.089 0.000 1.492 217 I HN -0.115 nan 8.210 nan 0.000 0.711 218 A N 5.063 127.911 122.820 0.047 0.000 2.547 218 A HA -0.097 4.222 4.320 -0.001 0.000 0.269 218 A C 0.677 178.263 177.584 0.002 0.000 1.041 218 A CA 0.501 52.546 52.037 0.012 0.000 0.855 218 A CB -0.760 18.255 19.000 0.026 0.000 0.934 218 A HN 0.866 nan 8.150 nan 0.000 0.521 219 N N 1.095 119.784 118.700 -0.019 0.000 2.849 219 N HA 0.602 5.341 4.740 -0.001 0.000 0.307 219 N C 0.095 175.585 175.510 -0.033 0.000 1.370 219 N CA 0.179 53.215 53.050 -0.023 0.000 0.790 219 N CB 0.422 38.888 38.487 -0.037 0.000 1.117 219 N HN 0.494 nan 8.380 nan 0.000 0.495 220 D N -2.906 117.465 120.400 -0.048 0.000 4.429 220 D HA -0.093 4.546 4.640 -0.001 0.000 0.097 220 D C -1.322 174.944 176.300 -0.056 0.000 0.398 220 D CA -0.166 53.802 54.000 -0.054 0.000 0.576 220 D CB -1.754 39.023 40.800 -0.038 0.000 1.637 220 D HN 0.513 nan 8.370 nan 0.000 0.040 221 I N 2.127 122.657 120.570 -0.067 0.000 2.280 221 I HA 0.107 4.276 4.170 -0.001 0.000 0.287 221 I C 0.978 177.038 176.117 -0.093 0.000 1.121 221 I CA -0.049 61.211 61.300 -0.066 0.000 1.798 221 I CB -0.557 37.409 38.000 -0.057 0.000 1.489 221 I HN 0.275 nan 8.210 nan 0.000 0.805 222 S N 1.397 117.049 115.700 -0.079 0.000 2.572 222 S HA 0.109 4.578 4.470 -0.001 0.000 0.279 222 S C 1.318 175.886 174.600 -0.053 0.000 1.341 222 S CA -0.585 57.571 58.200 -0.074 0.000 1.043 222 S CB 1.539 64.705 63.200 -0.057 0.000 0.887 222 S HN 0.461 nan 8.310 nan 0.000 0.516 223 S N 2.534 118.222 115.700 -0.020 0.000 2.383 223 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 223 S C 1.981 176.526 174.600 -0.091 0.000 1.030 223 S CA 1.787 59.971 58.200 -0.027 0.000 1.002 223 S CB -0.942 62.272 63.200 0.023 0.000 0.829 223 S HN 0.894 nan 8.310 nan 0.000 0.467 224 T N 2.153 116.668 114.554 -0.064 0.000 2.720 224 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 224 T C 1.724 176.382 174.700 -0.069 0.000 1.037 224 T CA 1.259 63.320 62.100 -0.065 0.000 1.144 224 T CB -0.210 68.634 68.868 -0.040 0.000 0.864 224 T HN 0.441 nan 8.240 nan 0.000 0.444 225 K N 0.226 120.591 120.400 -0.058 0.000 2.217 225 K HA 0.078 4.397 4.320 -0.001 0.000 0.202 225 K C 2.079 178.644 176.600 -0.060 0.000 1.051 225 K CA 0.539 56.797 56.287 -0.049 0.000 0.952 225 K CB -0.057 32.420 32.500 -0.038 0.000 0.736 225 K HN 0.243 nan 8.250 nan 0.000 0.453 226 I N 1.492 122.012 120.570 -0.082 0.000 2.202 226 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 226 I C 2.115 178.150 176.117 -0.137 0.000 1.091 226 I CA 1.478 62.721 61.300 -0.095 0.000 1.368 226 I CB -0.864 37.070 38.000 -0.110 0.000 1.058 226 I HN 0.162 nan 8.210 nan 0.000 0.410 227 R N 0.142 120.511 120.500 -0.217 0.000 2.096 227 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 227 R C 2.340 178.597 176.300 -0.072 0.000 1.127 227 R CA 1.106 57.071 56.100 -0.225 0.000 0.968 227 R CB -0.378 29.756 30.300 -0.277 0.000 0.861 227 R HN 0.301 nan 8.270 nan 0.000 0.440 228 R N 1.024 121.491 120.500 -0.056 0.000 2.075 228 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 228 R C 2.221 178.513 176.300 -0.013 0.000 1.126 228 R CA 1.450 57.536 56.100 -0.023 0.000 0.963 228 R CB -0.253 30.034 30.300 -0.022 0.000 0.858 228 R HN 0.209 nan 8.270 nan 0.000 0.435 229 A N 1.018 123.826 122.820 -0.020 0.000 1.883 229 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 229 A C 2.183 179.770 177.584 0.005 0.000 1.186 229 A CA 1.520 53.552 52.037 -0.007 0.000 0.624 229 A CB -0.683 18.311 19.000 -0.011 0.000 0.822 229 A HN 0.361 nan 8.150 nan 0.000 0.444 230 L N -1.043 120.185 121.223 0.008 0.000 2.012 230 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 230 L C 2.840 179.737 176.870 0.045 0.000 1.073 230 L CA 1.649 56.513 54.840 0.040 0.000 0.748 230 L CB -0.492 41.616 42.059 0.083 0.000 0.891 230 L HN 0.344 nan 8.230 nan 0.000 0.431 231 R N -0.093 120.434 120.500 0.044 0.000 2.152 231 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 231 R C 1.969 178.284 176.300 0.024 0.000 1.117 231 R CA 0.987 57.111 56.100 0.040 0.000 0.981 231 R CB -0.238 30.084 30.300 0.036 0.000 0.870 231 R HN 0.375 nan 8.270 nan 0.000 0.451 232 R N -0.246 120.264 120.500 0.017 0.000 2.334 232 R HA 0.086 4.425 4.340 -0.001 0.000 0.220 232 R C 0.734 177.041 176.300 0.012 0.000 0.917 232 R CA 0.456 56.563 56.100 0.012 0.000 1.073 232 R CB 0.619 30.924 30.300 0.008 0.000 1.056 232 R HN 0.335 nan 8.270 nan 0.000 0.506 233 G N 1.573 110.382 108.800 0.016 0.000 2.179 233 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.257 233 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.257 233 G C -0.122 174.785 174.900 0.012 0.000 1.010 233 G CA 0.117 45.225 45.100 0.013 0.000 0.736 233 G HN 0.369 nan 8.290 nan 0.000 0.513 234 Q N -0.082 119.725 119.800 0.012 0.000 2.221 234 Q HA 0.579 4.918 4.340 -0.001 0.000 0.242 234 Q C 0.664 176.671 176.000 0.011 0.000 0.940 234 Q CA 0.001 55.811 55.803 0.012 0.000 0.896 234 Q CB 1.382 30.127 28.738 0.011 0.000 1.226 234 Q HN 0.311 nan 8.270 nan 0.000 0.463 235 S N 0.930 116.637 115.700 0.012 0.000 2.564 235 S HA 0.215 4.684 4.470 -0.001 0.000 0.278 235 S C 0.445 175.047 174.600 0.004 0.000 1.333 235 S CA -0.411 57.792 58.200 0.006 0.000 1.048 235 S CB 0.165 63.374 63.200 0.014 0.000 0.900 235 S HN 0.608 nan 8.310 nan 0.000 0.505 236 I N 0.905 121.467 120.570 -0.013 0.000 4.102 236 I HA 0.504 4.673 4.170 -0.001 0.000 0.325 236 I C 0.314 176.403 176.117 -0.048 0.000 1.471 236 I CA -0.841 60.452 61.300 -0.011 0.000 1.133 236 I CB 0.108 38.106 38.000 -0.005 0.000 1.184 236 I HN 0.390 nan 8.210 nan 0.000 0.451 237 R N 1.252 121.682 120.500 -0.117 0.000 2.623 237 R HA 0.066 4.405 4.340 -0.001 0.000 0.271 237 R C -0.202 175.927 176.300 -0.284 0.000 1.043 237 R CA 0.963 56.855 56.100 -0.348 0.000 1.083 237 R CB -0.149 29.819 30.300 -0.552 0.000 0.974 237 R HN 0.407 nan 8.270 nan 0.000 0.436 238 Y N 0.520 120.834 120.300 0.024 0.000 4.929 238 Y HA -0.333 4.216 4.550 -0.001 0.000 0.253 238 Y C 0.660 176.572 175.900 0.020 0.000 0.946 238 Y CA 0.762 58.876 58.100 0.022 0.000 1.905 238 Y CB -1.618 36.853 38.460 0.019 0.000 1.400 238 Y HN 0.504 nan 8.280 nan 0.000 0.531 239 L N -0.519 120.757 121.223 0.088 0.000 2.515 239 L HA 0.278 4.617 4.340 -0.001 0.000 0.223 239 L C 0.791 177.689 176.870 0.046 0.000 1.079 239 L CA 0.523 55.401 54.840 0.062 0.000 0.857 239 L CB 0.653 42.734 42.059 0.036 0.000 1.050 239 L HN 0.129 nan 8.230 nan 0.000 0.476 240 V N -5.092 114.842 119.914 0.034 0.000 3.130 240 V HA 0.636 4.755 4.120 -0.001 0.000 0.310 240 V C -2.817 173.293 176.094 0.026 0.000 1.158 240 V CA -2.516 59.808 62.300 0.041 0.000 1.029 240 V CB 1.480 33.330 31.823 0.045 0.000 1.057 240 V HN -0.194 nan 8.190 nan 0.000 0.436 241 P HA 0.193 nan 4.420 nan 0.000 0.268 241 P C 0.041 177.341 177.300 -0.000 0.000 1.208 241 P CA 0.164 63.275 63.100 0.019 0.000 0.777 241 P CB 0.452 32.160 31.700 0.012 0.000 0.875 242 D N 1.202 121.595 120.400 -0.012 0.000 2.116 242 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 242 D C 1.867 178.168 176.300 0.002 0.000 0.998 242 D CA 1.532 55.513 54.000 -0.031 0.000 0.836 242 D CB -0.379 40.409 40.800 -0.020 0.000 0.951 242 D HN 0.346 nan 8.370 nan 0.000 0.449 243 L N 0.341 121.573 121.223 0.016 0.000 2.131 243 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 243 L C 2.506 179.420 176.870 0.074 0.000 1.092 243 L CA 0.474 55.337 54.840 0.038 0.000 0.759 243 L CB -0.222 41.847 42.059 0.017 0.000 0.903 243 L HN -0.042 nan 8.230 nan 0.000 0.435 244 V N -0.714 119.232 119.914 0.053 0.000 2.407 244 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 244 V C 2.448 178.620 176.094 0.130 0.000 1.041 244 V CA 1.484 63.836 62.300 0.086 0.000 1.040 244 V CB -0.438 31.417 31.823 0.054 0.000 0.671 244 V HN 0.495 nan 8.190 nan 0.000 0.455 245 Q N 0.509 120.351 119.800 0.070 0.000 2.084 245 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 245 Q C 2.130 178.168 176.000 0.064 0.000 0.978 245 Q CA 2.131 57.965 55.803 0.051 0.000 0.844 245 Q CB -0.075 28.651 28.738 -0.021 0.000 0.898 245 Q HN 0.742 nan 8.270 nan 0.000 0.426 246 E N -0.764 119.473 120.200 0.062 0.000 2.072 246 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 246 E C 1.829 178.485 176.600 0.093 0.000 0.985 246 E CA 1.209 57.641 56.400 0.053 0.000 0.801 246 E CB -0.278 29.448 29.700 0.043 0.000 0.750 246 E HN 0.386 nan 8.360 nan 0.000 0.452 247 Y N 1.037 121.367 120.300 0.050 0.000 2.181 247 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 247 Y C 1.913 177.901 175.900 0.146 0.000 1.146 247 Y CA 1.401 59.574 58.100 0.122 0.000 1.164 247 Y CB 0.004 38.528 38.460 0.106 0.000 0.982 247 Y HN -0.031 nan 8.280 nan 0.000 0.515 248 I N -0.010 120.699 120.570 0.231 0.000 2.202 248 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 248 I C 2.517 178.653 176.117 0.033 0.000 1.091 248 I CA 1.823 63.211 61.300 0.145 0.000 1.368 248 I CB -0.416 37.714 38.000 0.217 0.000 1.058 248 I HN 0.302 nan 8.210 nan 0.000 0.410 249 E N 1.355 121.567 120.200 0.020 0.000 2.077 249 E HA -0.304 4.045 4.350 -0.001 0.000 0.193 249 E C 2.231 178.774 176.600 -0.095 0.000 0.989 249 E CA 1.396 57.782 56.400 -0.024 0.000 0.800 249 E CB 0.016 29.704 29.700 -0.021 0.000 0.746 249 E HN 0.293 nan 8.360 nan 0.000 0.452 250 K N -0.473 119.828 120.400 -0.165 0.000 2.147 250 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 250 K C 1.349 177.676 176.600 -0.455 0.000 1.049 250 K CA 1.315 57.409 56.287 -0.322 0.000 0.936 250 K CB 0.016 32.260 32.500 -0.426 0.000 0.722 250 K HN 0.311 nan 8.250 nan 0.000 0.446 251 H N 0.284 119.185 119.070 -0.282 0.000 2.594 251 H HA 0.147 4.702 4.556 -0.001 0.000 0.279 251 H C -0.253 174.942 175.328 -0.222 0.000 1.042 251 H CA -0.068 55.806 56.048 -0.290 0.000 1.177 251 H CB 0.312 29.789 29.762 -0.475 0.000 1.524 251 H HN 0.266 nan 8.280 nan 0.000 0.537 252 N N 1.637 120.294 118.700 -0.073 0.000 2.707 252 N HA -0.205 4.534 4.740 -0.001 0.000 0.253 252 N C 1.252 176.697 175.510 -0.109 0.000 0.998 252 N CA 0.258 53.272 53.050 -0.059 0.000 0.751 252 N CB -1.247 37.213 38.487 -0.046 0.000 0.920 252 N HN 0.446 nan 8.380 nan 0.000 0.539 253 L N -1.330 119.776 121.223 -0.194 0.000 2.042 253 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 253 L C 0.537 177.089 176.870 -0.530 0.000 1.076 253 L CA 1.630 56.199 54.840 -0.451 0.000 0.749 253 L CB -0.238 41.416 42.059 -0.674 0.000 0.893 253 L HN 0.262 nan 8.230 nan 0.000 0.432 254 Y N -0.431 119.861 120.300 -0.012 0.000 2.331 254 Y HA 0.388 4.937 4.550 -0.001 0.000 0.338 254 Y C 0.436 176.335 175.900 -0.001 0.000 0.992 254 Y CA -0.578 57.522 58.100 0.000 0.000 1.121 254 Y CB 1.598 40.065 38.460 0.011 0.000 1.184 254 Y HN -0.010 nan 8.280 nan 0.000 0.469 255 S N -0.508 115.275 115.700 0.138 0.000 2.757 255 S HA 0.324 4.794 4.470 -0.001 0.000 0.285 255 S C 0.196 174.837 174.600 0.068 0.000 1.196 255 S CA -0.728 57.518 58.200 0.077 0.000 0.856 255 S CB 1.181 64.400 63.200 0.032 0.000 1.212 255 S HN 0.365 nan 8.310 nan 0.000 0.516 256 S N 0.436 116.161 115.700 0.042 0.000 2.402 256 S HA -0.043 4.426 4.470 -0.001 0.000 0.229 256 S C 1.620 176.238 174.600 0.029 0.000 1.021 256 S CA 1.356 59.576 58.200 0.033 0.000 0.974 256 S CB -0.536 62.676 63.200 0.020 0.000 0.800 256 S HN 0.726 nan 8.310 nan 0.000 0.484 257 E N 1.382 121.596 120.200 0.023 0.000 2.051 257 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 257 E C 2.157 178.770 176.600 0.022 0.000 0.991 257 E CA 1.464 57.873 56.400 0.016 0.000 0.799 257 E CB -0.137 29.567 29.700 0.007 0.000 0.748 257 E HN 0.602 nan 8.360 nan 0.000 0.449 258 S N 0.262 115.979 115.700 0.029 0.000 2.399 258 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 258 S C 1.879 176.520 174.600 0.069 0.000 1.022 258 S CA 1.312 59.535 58.200 0.038 0.000 0.983 258 S CB -0.155 63.058 63.200 0.022 0.000 0.803 258 S HN 0.174 nan 8.310 nan 0.000 0.480 259 E N 1.604 121.848 120.200 0.075 0.000 2.204 259 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 259 E C 1.313 177.933 176.600 0.033 0.000 0.989 259 E CA 1.012 57.450 56.400 0.064 0.000 0.824 259 E CB -0.407 29.325 29.700 0.053 0.000 0.756 259 E HN 0.513 nan 8.360 nan 0.000 0.477 260 D N -0.148 120.266 120.400 0.024 0.000 2.355 260 D HA -0.013 4.626 4.640 -0.001 0.000 0.218 260 D C -0.008 176.295 176.300 0.004 0.000 1.004 260 D CA 0.135 54.140 54.000 0.009 0.000 0.880 260 D CB 0.109 40.912 40.800 0.006 0.000 0.911 260 D HN 0.116 nan 8.370 nan 0.000 0.528 261 R N 1.255 121.762 120.500 0.012 0.000 2.585 261 R HA -0.017 4.322 4.340 -0.001 0.000 0.275 261 R C 0.779 177.073 176.300 -0.009 0.000 1.018 261 R CA 0.137 56.240 56.100 0.006 0.000 1.072 261 R CB 0.212 30.523 30.300 0.018 0.000 0.953 261 R HN 0.007 nan 8.270 nan 0.000 0.419 262 N N -1.162 117.527 118.700 -0.020 0.000 2.828 262 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 262 N C -0.615 174.868 175.510 -0.046 0.000 1.044 262 N CA 1.243 54.269 53.050 -0.040 0.000 0.851 262 N CB -1.222 37.230 38.487 -0.057 0.000 1.136 262 N HN 0.767 nan 8.380 nan 0.000 0.572 263 A N 0.227 123.027 122.820 -0.032 0.000 2.565 263 A HA 0.436 4.756 4.320 -0.001 0.000 0.237 263 A C 1.701 179.262 177.584 -0.038 0.000 1.053 263 A CA 1.340 53.358 52.037 -0.033 0.000 0.755 263 A CB -0.250 18.737 19.000 -0.021 0.000 0.980 263 A HN 1.284 nan 8.150 nan 0.000 0.506 264 G N 0.613 109.387 108.800 -0.043 0.000 2.168 264 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.263 264 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.263 264 G C 0.206 175.074 174.900 -0.053 0.000 0.977 264 G CA 0.395 45.469 45.100 -0.043 0.000 0.659 264 G HN 1.445 nan 8.290 nan 0.000 0.533 265 V N 1.320 121.193 119.914 -0.068 0.000 2.532 265 V HA 0.591 4.710 4.120 -0.001 0.000 0.295 265 V C 0.939 176.966 176.094 -0.112 0.000 1.041 265 V CA -0.894 61.357 62.300 -0.082 0.000 0.926 265 V CB 1.823 33.596 31.823 -0.084 0.000 0.992 265 V HN 0.295 nan 8.190 nan 0.000 0.457 266 I N 3.892 124.393 120.570 -0.116 0.000 2.474 266 I HA 0.169 4.338 4.170 -0.001 0.000 0.287 266 I C 0.063 176.048 176.117 -0.219 0.000 1.048 266 I CA -0.434 60.779 61.300 -0.145 0.000 1.383 266 I CB 1.045 38.978 38.000 -0.112 0.000 1.412 266 I HN 0.408 nan 8.210 nan 0.000 0.531 267 L N 6.028 127.074 121.223 -0.294 0.000 2.525 267 L HA 0.003 4.342 4.340 -0.001 0.000 0.278 267 L C 1.389 177.971 176.870 -0.479 0.000 1.218 267 L CA 0.809 55.355 54.840 -0.490 0.000 0.878 267 L CB 0.779 42.519 42.059 -0.532 0.000 1.127 267 L HN 0.833 nan 8.230 nan 0.000 0.492 268 A N 6.631 129.097 122.820 -0.590 0.000 1.881 268 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 268 A C -0.550 176.781 177.584 -0.421 0.000 1.215 268 A CA 2.185 53.955 52.037 -0.444 0.000 0.648 268 A CB -2.182 16.563 19.000 -0.425 0.000 0.832 268 A HN 0.864 nan 8.150 nan 0.000 0.455 269 P HA -0.151 nan 4.420 nan 0.000 0.215 269 P C 1.559 178.749 177.300 -0.182 0.000 1.153 269 P CA 1.049 63.907 63.100 -0.405 0.000 0.853 269 P CB -0.226 31.152 31.700 -0.536 0.000 0.788 270 L N -0.976 120.114 121.223 -0.222 0.000 1.994 270 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 270 L C 2.822 179.640 176.870 -0.088 0.000 1.071 270 L CA 1.747 56.510 54.840 -0.128 0.000 0.745 270 L CB -1.183 40.792 42.059 -0.140 0.000 0.892 270 L HN -0.008 nan 8.230 nan 0.000 0.431 271 Q N 0.500 120.234 119.800 -0.110 0.000 2.096 271 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 271 Q C 2.265 178.248 176.000 -0.028 0.000 0.982 271 Q CA 1.775 57.537 55.803 -0.067 0.000 0.850 271 Q CB -0.195 28.495 28.738 -0.079 0.000 0.901 271 Q HN 0.228 nan 8.270 nan 0.000 0.422 272 R N -0.727 119.766 120.500 -0.012 0.000 2.115 272 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 272 R C 1.159 177.485 176.300 0.043 0.000 1.100 272 R CA 1.401 57.524 56.100 0.039 0.000 0.980 272 R CB 0.025 30.388 30.300 0.106 0.000 0.875 272 R HN 0.334 nan 8.270 nan 0.000 0.445 273 N N -0.692 118.027 118.700 0.033 0.000 2.395 273 N HA -0.041 4.698 4.740 -0.001 0.000 0.175 273 N C 1.318 176.845 175.510 0.028 0.000 1.029 273 N CA 1.124 54.199 53.050 0.042 0.000 0.897 273 N CB -0.037 38.480 38.487 0.051 0.000 0.991 273 N HN 0.128 nan 8.380 nan 0.000 0.441 274 T N 0.941 115.501 114.554 0.011 0.000 2.732 274 T HA 0.138 4.487 4.350 -0.001 0.000 0.261 274 T C 1.084 175.790 174.700 0.010 0.000 1.040 274 T CA 0.987 63.092 62.100 0.008 0.000 1.145 274 T CB -0.099 68.766 68.868 -0.005 0.000 0.866 274 T HN 0.278 nan 8.240 nan 0.000 0.427 275 A N 0.000 122.824 122.820 0.006 0.000 2.254 275 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 275 A CA 0.000 52.041 52.037 0.008 0.000 0.836 275 A CB 0.000 19.001 19.000 0.001 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486