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 1kqn_1_B DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQRNTA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.583 176.600 -0.029 0.000 0.988 6 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 6 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 7 T N 2.831 117.374 114.554 -0.018 0.000 2.779 7 T HA 0.095 4.377 4.350 -0.113 0.000 0.296 7 T C -0.162 174.625 174.700 0.145 0.000 0.938 7 T CA -0.189 61.961 62.100 0.083 0.000 1.119 7 T CB 0.384 69.356 68.868 0.174 0.000 0.891 7 T HN 0.293 nan 8.240 nan 0.000 0.526 8 E N 1.724 121.980 120.200 0.093 0.000 2.354 8 E HA 0.413 4.695 4.350 -0.113 0.000 0.269 8 E C -0.514 176.143 176.600 0.095 0.000 1.036 8 E CA -0.450 56.000 56.400 0.082 0.000 0.876 8 E CB 1.609 31.342 29.700 0.055 0.000 1.009 8 E HN 0.268 nan 8.360 nan 0.000 0.416 9 V N 2.866 122.827 119.914 0.078 0.000 2.925 9 V HA 0.351 4.403 4.120 -0.113 0.000 0.311 9 V C -1.245 174.898 176.094 0.082 0.000 1.104 9 V CA -0.699 61.636 62.300 0.058 0.000 0.954 9 V CB 2.276 34.087 31.823 -0.020 0.000 1.022 9 V HN 0.392 nan 8.190 nan 0.000 0.427 10 V N 7.231 127.203 119.914 0.096 0.000 2.409 10 V HA 0.474 4.526 4.120 -0.113 0.000 0.291 10 V C -0.136 176.040 176.094 0.137 0.000 1.020 10 V CA -0.536 61.846 62.300 0.137 0.000 0.848 10 V CB 1.555 33.453 31.823 0.126 0.000 0.990 10 V HN 0.732 nan 8.190 nan 0.000 0.430 11 L N 5.987 127.334 121.223 0.207 0.000 2.281 11 L HA 0.484 4.756 4.340 -0.113 0.000 0.285 11 L C -0.479 176.505 176.870 0.190 0.000 1.074 11 L CA -0.315 54.632 54.840 0.179 0.000 0.817 11 L CB 1.145 43.357 42.059 0.256 0.000 1.168 11 L HN 0.477 nan 8.230 nan 0.000 0.434 12 L N 4.409 125.679 121.223 0.077 0.000 2.325 12 L HA 0.760 5.032 4.340 -0.113 0.000 0.281 12 L C -0.406 176.487 176.870 0.037 0.000 1.004 12 L CA -0.134 54.733 54.840 0.045 0.000 0.823 12 L CB 1.578 43.603 42.059 -0.056 0.000 1.236 12 L HN 0.594 nan 8.230 nan 0.000 0.415 13 A N 4.926 127.818 122.820 0.120 0.000 2.285 13 A HA 0.636 4.888 4.320 -0.113 0.000 0.310 13 A C -0.555 177.177 177.584 0.246 0.000 1.266 13 A CA -0.472 51.647 52.037 0.138 0.000 0.832 13 A CB 0.377 19.458 19.000 0.136 0.000 1.163 13 A HN 0.784 nan 8.150 nan 0.000 0.499 14 C N 1.926 121.333 119.300 0.178 0.000 2.463 14 C HA 0.911 5.303 4.460 -0.113 0.000 0.380 14 C C 1.079 176.167 174.990 0.164 0.000 1.264 14 C CA 0.582 59.714 59.018 0.190 0.000 2.161 14 C CB 0.324 28.131 27.740 0.112 0.000 2.515 14 C HN 1.196 nan 8.230 nan 0.000 0.565 15 G N 1.428 110.333 108.800 0.174 0.000 2.441 15 G HA2 0.415 4.307 3.960 -0.113 0.000 0.294 15 G HA3 0.415 4.307 3.960 -0.113 0.000 0.294 15 G C 0.157 174.912 174.900 -0.242 0.000 1.393 15 G CA -0.087 44.838 45.100 -0.292 0.000 0.796 15 G HN 0.472 nan 8.290 nan 0.000 0.494 16 S N -0.988 114.477 115.700 -0.392 0.000 2.406 16 S HA 0.168 4.570 4.470 -0.113 0.000 0.224 16 S C 0.649 175.229 174.600 -0.033 0.000 1.030 16 S CA 0.588 58.712 58.200 -0.127 0.000 0.958 16 S CB -0.446 62.721 63.200 -0.054 0.000 0.811 16 S HN 0.869 nan 8.310 nan 0.000 0.489 17 F N 1.778 121.659 119.950 -0.116 0.000 2.667 17 F HA -0.178 4.281 4.527 -0.112 0.000 0.250 17 F C 0.288 176.072 175.800 -0.028 0.000 1.029 17 F CA -0.001 57.886 58.000 -0.189 0.000 0.944 17 F CB -1.880 36.984 39.000 -0.228 0.000 0.994 17 F HN 0.148 nan 8.300 nan 0.000 0.842 18 N N 2.014 120.763 118.700 0.083 0.000 2.886 18 N HA 0.355 5.027 4.740 -0.113 0.000 0.285 18 N C -2.757 172.766 175.510 0.022 0.000 1.706 18 N CA -1.862 51.277 53.050 0.148 0.000 0.904 18 N CB 1.172 39.738 38.487 0.132 0.000 1.224 18 N HN 0.117 nan 8.380 nan 0.000 0.488 19 P HA 0.326 nan 4.420 nan 0.000 0.287 19 P C -0.059 177.356 177.300 0.191 0.000 1.292 19 P CA -0.772 62.419 63.100 0.153 0.000 0.879 19 P CB 1.950 33.749 31.700 0.166 0.000 1.214 20 I N 1.055 121.754 120.570 0.214 0.000 2.813 20 I HA 0.121 4.223 4.170 -0.113 0.000 0.287 20 I C 0.320 176.652 176.117 0.357 0.000 1.196 20 I CA 0.996 62.481 61.300 0.307 0.000 1.421 20 I CB 0.547 38.637 38.000 0.151 0.000 1.365 20 I HN 0.531 nan 8.210 nan 0.000 0.591 21 T N 2.175 117.067 114.554 0.563 0.000 2.864 21 T HA 0.358 4.640 4.350 -0.113 0.000 0.289 21 T C 0.739 175.525 174.700 0.144 0.000 1.082 21 T CA -0.858 61.364 62.100 0.203 0.000 1.009 21 T CB 1.193 70.085 68.868 0.040 0.000 1.234 21 T HN 0.577 nan 8.240 nan 0.000 0.526 22 N N 0.161 118.905 118.700 0.074 0.000 2.205 22 N HA -0.098 4.574 4.740 -0.113 0.000 0.186 22 N C 1.733 177.272 175.510 0.047 0.000 1.015 22 N CA 0.987 54.079 53.050 0.069 0.000 0.862 22 N CB -0.553 37.971 38.487 0.063 0.000 0.986 22 N HN 0.598 nan 8.380 nan 0.000 0.429 23 M N 0.694 120.273 119.600 -0.036 0.000 2.080 23 M HA -0.187 4.225 4.480 -0.113 0.000 0.260 23 M C 1.475 177.738 176.300 -0.062 0.000 1.068 23 M CA 1.685 56.925 55.300 -0.101 0.000 1.109 23 M CB -0.534 31.932 32.600 -0.223 0.000 1.342 23 M HN 0.238 nan 8.290 nan 0.000 0.405 24 H N 0.365 119.513 119.070 0.131 0.000 2.353 24 H HA -0.085 4.405 4.556 -0.110 0.000 0.300 24 H C 2.269 177.773 175.328 0.294 0.000 1.090 24 H CA 1.753 57.937 56.048 0.227 0.000 1.327 24 H CB -0.669 29.309 29.762 0.360 0.000 1.383 24 H HN 0.429 nan 8.280 nan 0.000 0.508 25 L N 0.242 121.657 121.223 0.320 0.000 2.056 25 L HA -0.142 4.130 4.340 -0.113 0.000 0.207 25 L C 2.808 179.829 176.870 0.251 0.000 1.078 25 L CA 0.904 55.878 54.840 0.224 0.000 0.749 25 L CB -0.302 41.812 42.059 0.091 0.000 0.901 25 L HN 0.068 nan 8.230 nan 0.000 0.433 26 R N 0.635 121.243 120.500 0.181 0.000 2.105 26 R HA -0.160 4.112 4.340 -0.113 0.000 0.239 26 R C 2.123 178.520 176.300 0.162 0.000 1.135 26 R CA 1.425 57.614 56.100 0.149 0.000 0.967 26 R CB -0.792 29.558 30.300 0.083 0.000 0.861 26 R HN 0.194 nan 8.270 nan 0.000 0.442 27 L N -0.694 120.619 121.223 0.149 0.000 2.012 27 L HA -0.147 4.126 4.340 -0.113 0.000 0.210 27 L C 1.898 178.824 176.870 0.092 0.000 1.073 27 L CA 1.631 56.513 54.840 0.070 0.000 0.748 27 L CB -0.362 41.708 42.059 0.018 0.000 0.891 27 L HN 0.165 nan 8.230 nan 0.000 0.431 28 F N -0.311 119.721 119.950 0.137 0.000 2.102 28 F HA -0.228 4.232 4.527 -0.112 0.000 0.298 28 F C 2.580 178.624 175.800 0.407 0.000 1.105 28 F CA 1.346 59.482 58.000 0.227 0.000 1.239 28 F CB -0.357 38.660 39.000 0.028 0.000 0.991 28 F HN 0.078 nan 8.300 nan 0.000 0.474 29 E N 0.401 120.920 120.200 0.531 0.000 2.058 29 E HA -0.205 4.077 4.350 -0.113 0.000 0.194 29 E C 2.458 179.207 176.600 0.249 0.000 0.997 29 E CA 1.162 57.812 56.400 0.416 0.000 0.801 29 E CB -0.853 29.022 29.700 0.292 0.000 0.746 29 E HN 0.403 nan 8.360 nan 0.000 0.450 30 L N 0.423 121.759 121.223 0.189 0.000 2.017 30 L HA -0.168 4.104 4.340 -0.113 0.000 0.208 30 L C 2.527 179.478 176.870 0.136 0.000 1.073 30 L CA 1.308 56.224 54.840 0.127 0.000 0.745 30 L CB -0.482 41.616 42.059 0.064 0.000 0.894 30 L HN 0.072 nan 8.230 nan 0.000 0.432 31 A N -0.311 122.584 122.820 0.124 0.000 1.933 31 A HA -0.249 4.003 4.320 -0.113 0.000 0.218 31 A C 2.380 180.048 177.584 0.141 0.000 1.175 31 A CA 1.907 54.012 52.037 0.114 0.000 0.628 31 A CB -0.420 18.602 19.000 0.036 0.000 0.814 31 A HN 0.347 nan 8.150 nan 0.000 0.444 32 K N -0.519 119.967 120.400 0.144 0.000 2.025 32 K HA -0.183 4.069 4.320 -0.113 0.000 0.207 32 K C 1.388 177.972 176.600 -0.026 0.000 1.049 32 K CA 1.589 57.870 56.287 -0.010 0.000 0.933 32 K CB -0.215 32.149 32.500 -0.226 0.000 0.714 32 K HN 0.314 nan 8.250 nan 0.000 0.438 33 D N -0.181 120.239 120.400 0.033 0.000 2.104 33 D HA -0.200 4.372 4.640 -0.113 0.000 0.194 33 D C 1.707 178.036 176.300 0.048 0.000 0.994 33 D CA 1.138 55.158 54.000 0.033 0.000 0.830 33 D CB -0.389 40.457 40.800 0.076 0.000 0.959 33 D HN 0.279 nan 8.370 nan 0.000 0.452 34 Y N 0.865 121.167 120.300 0.003 0.000 2.114 34 Y HA -0.226 4.256 4.550 -0.114 0.000 0.284 34 Y C 2.205 178.099 175.900 -0.010 0.000 1.143 34 Y CA 1.613 59.716 58.100 0.005 0.000 1.135 34 Y CB -0.214 38.245 38.460 -0.002 0.000 0.980 34 Y HN -0.140 nan 8.280 nan 0.000 0.499 35 M N 0.304 119.833 119.600 -0.119 0.000 2.117 35 M HA -0.203 4.209 4.480 -0.113 0.000 0.262 35 M C 1.658 177.895 176.300 -0.105 0.000 1.065 35 M CA 1.408 56.585 55.300 -0.206 0.000 1.114 35 M CB -1.320 31.175 32.600 -0.175 0.000 1.361 35 M HN 0.345 nan 8.290 nan 0.000 0.408 36 N N 0.490 119.136 118.700 -0.091 0.000 2.331 36 N HA -0.039 4.633 4.740 -0.113 0.000 0.180 36 N C 1.835 177.292 175.510 -0.089 0.000 1.019 36 N CA 1.329 54.336 53.050 -0.071 0.000 0.881 36 N CB -0.594 37.840 38.487 -0.088 0.000 0.972 36 N HN 0.463 nan 8.380 nan 0.000 0.435 37 G N 0.349 109.074 108.800 -0.125 0.000 2.422 37 G HA2 -0.226 3.666 3.960 -0.113 0.000 0.218 37 G HA3 -0.226 3.666 3.960 -0.113 0.000 0.218 37 G C 1.536 176.349 174.900 -0.145 0.000 1.140 37 G CA 1.548 46.577 45.100 -0.118 0.000 0.775 37 G HN 0.473 nan 8.290 nan 0.000 0.545 38 T N -1.862 112.556 114.554 -0.227 0.000 3.025 38 T HA 0.227 4.509 4.350 -0.113 0.000 0.270 38 T C 2.146 176.771 174.700 -0.124 0.000 1.126 38 T CA 1.104 63.094 62.100 -0.183 0.000 1.105 38 T CB -0.373 68.387 68.868 -0.181 0.000 0.884 38 T HN 1.387 nan 8.240 nan 0.000 0.522 39 G N 2.561 111.296 108.800 -0.108 0.000 2.212 39 G HA2 -0.367 3.525 3.960 -0.113 0.000 0.266 39 G HA3 -0.367 3.525 3.960 -0.113 0.000 0.266 39 G C 0.805 175.625 174.900 -0.135 0.000 0.978 39 G CA 0.352 45.394 45.100 -0.098 0.000 0.632 39 G HN 0.837 nan 8.290 nan 0.000 0.537 40 R N -1.300 119.069 120.500 -0.217 0.000 2.613 40 R HA 0.645 4.917 4.340 -0.113 0.000 0.361 40 R C -0.090 175.882 176.300 -0.546 0.000 1.072 40 R CA -0.455 55.422 56.100 -0.372 0.000 1.089 40 R CB 0.173 30.195 30.300 -0.462 0.000 1.343 40 R HN 0.388 nan 8.270 nan 0.000 0.571 41 Y N -0.673 119.574 120.300 -0.087 0.000 2.625 41 Y HA 0.451 4.934 4.550 -0.112 0.000 0.338 41 Y C -0.423 175.430 175.900 -0.078 0.000 1.123 41 Y CA -1.210 56.844 58.100 -0.078 0.000 1.046 41 Y CB 2.946 41.345 38.460 -0.102 0.000 1.299 41 Y HN -0.166 nan 8.280 nan 0.000 0.464 42 T N 1.795 116.426 114.554 0.129 0.000 2.985 42 T HA 0.303 4.585 4.350 -0.113 0.000 0.315 42 T C -1.223 173.487 174.700 0.018 0.000 1.001 42 T CA -0.606 61.513 62.100 0.033 0.000 1.016 42 T CB 0.819 69.695 68.868 0.013 0.000 0.993 42 T HN 0.310 nan 8.240 nan 0.000 0.454 43 V N 4.901 124.792 119.914 -0.038 0.000 2.397 43 V HA 0.077 4.129 4.120 -0.113 0.000 0.262 43 V C 1.622 177.692 176.094 -0.041 0.000 1.047 43 V CA 0.084 62.357 62.300 -0.044 0.000 1.003 43 V CB 0.527 32.270 31.823 -0.133 0.000 1.037 43 V HN 0.862 nan 8.190 nan 0.000 0.480 44 V N 1.886 121.829 119.914 0.049 0.000 3.354 44 V HA 0.404 4.456 4.120 -0.113 0.000 0.258 44 V C 0.603 176.802 176.094 0.175 0.000 1.159 44 V CA 0.713 63.057 62.300 0.073 0.000 1.125 44 V CB -0.268 31.594 31.823 0.066 0.000 0.774 44 V HN 0.747 nan 8.190 nan 0.000 0.464 45 K N -0.641 119.924 120.400 0.275 0.000 2.610 45 K HA 0.575 4.827 4.320 -0.113 0.000 0.278 45 K C -0.970 175.910 176.600 0.467 0.000 0.964 45 K CA -0.053 56.465 56.287 0.385 0.000 0.859 45 K CB 2.064 34.685 32.500 0.202 0.000 1.434 45 K HN 0.322 nan 8.250 nan 0.000 0.410 46 G N 2.607 111.583 108.800 0.294 0.000 2.513 46 G HA2 0.687 4.579 3.960 -0.113 0.000 0.317 46 G HA3 0.687 4.579 3.960 -0.113 0.000 0.317 46 G C -1.090 173.740 174.900 -0.116 0.000 1.277 46 G CA -0.589 44.584 45.100 0.123 0.000 0.955 46 G HN 0.409 nan 8.290 nan 0.000 0.484 47 I N 2.229 122.852 120.570 0.088 0.000 2.447 47 I HA 0.358 4.460 4.170 -0.113 0.000 0.287 47 I C -0.494 175.635 176.117 0.021 0.000 1.023 47 I CA -0.616 60.657 61.300 -0.045 0.000 1.083 47 I CB 2.248 40.208 38.000 -0.066 0.000 1.245 47 I HN 0.216 nan 8.210 nan 0.000 0.434 48 I N 4.785 125.258 120.570 -0.160 0.000 2.336 48 I HA 0.227 4.329 4.170 -0.113 0.000 0.292 48 I C 0.163 176.157 176.117 -0.205 0.000 0.991 48 I CA -0.095 61.074 61.300 -0.219 0.000 1.227 48 I CB 1.700 39.381 38.000 -0.532 0.000 1.366 48 I HN 0.465 nan 8.210 nan 0.000 0.466 49 S N 8.362 124.009 115.700 -0.089 0.000 2.532 49 S HA 0.475 4.877 4.470 -0.113 0.000 0.256 49 S C -2.505 172.144 174.600 0.082 0.000 1.298 49 S CA -1.565 56.638 58.200 0.005 0.000 1.166 49 S CB 0.604 63.843 63.200 0.064 0.000 1.022 49 S HN 0.219 nan 8.310 nan 0.000 0.480 50 P HA 0.053 nan 4.420 nan 0.000 0.268 50 P C -0.285 177.079 177.300 0.106 0.000 1.205 50 P CA -0.239 62.958 63.100 0.161 0.000 0.771 50 P CB 0.629 32.369 31.700 0.066 0.000 0.858 51 V N 3.399 123.373 119.914 0.100 0.000 2.881 51 V HA 0.431 4.483 4.120 -0.113 0.000 0.303 51 V C 0.879 177.007 176.094 0.056 0.000 1.070 51 V CA 0.236 62.550 62.300 0.024 0.000 1.074 51 V CB 0.736 32.490 31.823 -0.115 0.000 1.012 51 V HN 0.713 nan 8.190 nan 0.000 0.482 52 G N 3.013 111.852 108.800 0.064 0.000 2.572 52 G HA2 0.159 4.051 3.960 -0.113 0.000 0.261 52 G HA3 0.159 4.051 3.960 -0.113 0.000 0.261 52 G C 0.486 175.467 174.900 0.134 0.000 1.197 52 G CA -0.170 44.970 45.100 0.066 0.000 0.870 52 G HN 0.809 nan 8.290 nan 0.000 0.548 53 D N 1.011 121.467 120.400 0.092 0.000 2.263 53 D HA -0.128 4.444 4.640 -0.113 0.000 0.208 53 D C 2.482 178.850 176.300 0.113 0.000 0.971 53 D CA 1.176 55.233 54.000 0.095 0.000 0.867 53 D CB -0.009 40.825 40.800 0.057 0.000 0.929 53 D HN 0.414 nan 8.370 nan 0.000 0.492 54 A N 0.256 123.156 122.820 0.134 0.000 2.178 54 A HA -0.211 4.041 4.320 -0.113 0.000 0.218 54 A C 1.884 179.578 177.584 0.184 0.000 1.157 54 A CA 0.547 52.671 52.037 0.145 0.000 0.689 54 A CB -0.723 18.376 19.000 0.165 0.000 0.787 54 A HN 0.228 nan 8.150 nan 0.000 0.465 55 Y N 0.224 120.555 120.300 0.052 0.000 2.224 55 Y HA -0.159 4.322 4.550 -0.114 0.000 0.289 55 Y C 0.896 176.677 175.900 -0.199 0.000 1.146 55 Y CA 1.812 59.816 58.100 -0.159 0.000 1.182 55 Y CB 0.196 38.617 38.460 -0.065 0.000 0.983 55 Y HN 0.387 nan 8.280 nan 0.000 0.524 56 K N 0.321 120.675 120.400 -0.076 0.000 3.281 56 K HA -0.273 3.979 4.320 -0.113 0.000 0.295 56 K C 0.101 176.553 176.600 -0.247 0.000 1.233 56 K CA 1.019 57.211 56.287 -0.157 0.000 0.866 56 K CB -1.890 30.503 32.500 -0.177 0.000 1.265 56 K HN 0.498 nan 8.250 nan 0.000 0.482 57 K N 2.121 122.355 120.400 -0.276 0.000 2.355 57 K HA 0.068 4.321 4.320 -0.113 0.000 0.270 57 K C 0.373 176.914 176.600 -0.099 0.000 1.003 57 K CA -0.062 56.076 56.287 -0.248 0.000 0.957 57 K CB 0.541 32.987 32.500 -0.091 0.000 0.939 57 K HN 0.104 nan 8.250 nan 0.000 0.482 58 K N 1.994 122.340 120.400 -0.091 0.000 2.448 58 K HA -0.001 4.251 4.320 -0.113 0.000 0.278 58 K C 0.588 177.186 176.600 -0.003 0.000 1.009 58 K CA 1.138 57.398 56.287 -0.045 0.000 0.995 58 K CB 0.221 32.693 32.500 -0.046 0.000 0.917 58 K HN 0.840 nan 8.250 nan 0.000 0.481 59 G N 2.840 111.649 108.800 0.016 0.000 2.184 59 G HA2 -0.281 3.611 3.960 -0.113 0.000 0.264 59 G HA3 -0.281 3.611 3.960 -0.113 0.000 0.264 59 G C -0.104 174.850 174.900 0.090 0.000 0.975 59 G CA 0.264 45.397 45.100 0.055 0.000 0.642 59 G HN 0.563 nan 8.290 nan 0.000 0.536 60 L N 2.811 124.075 121.223 0.069 0.000 2.638 60 L HA 0.478 4.750 4.340 -0.113 0.000 0.273 60 L C 1.278 178.188 176.870 0.066 0.000 1.147 60 L CA -0.421 54.473 54.840 0.090 0.000 0.941 60 L CB -0.307 41.806 42.059 0.089 0.000 1.251 60 L HN 0.406 nan 8.230 nan 0.000 0.479 61 I N 3.974 124.585 120.570 0.069 0.000 3.269 61 I HA 0.408 4.510 4.170 -0.113 0.000 0.287 61 I C -2.028 174.071 176.117 -0.030 0.000 1.152 61 I CA -2.112 59.178 61.300 -0.018 0.000 1.263 61 I CB -0.150 37.761 38.000 -0.147 0.000 1.439 61 I HN 0.449 nan 8.210 nan 0.000 0.637 62 P HA -0.004 nan 4.420 nan 0.000 0.264 62 P C 0.265 177.435 177.300 -0.216 0.000 1.183 62 P CA 0.296 63.295 63.100 -0.169 0.000 0.763 62 P CB 0.846 32.362 31.700 -0.306 0.000 0.807 63 A N 4.278 127.050 122.820 -0.080 0.000 1.927 63 A HA -0.277 3.975 4.320 -0.113 0.000 0.220 63 A C 1.933 179.489 177.584 -0.048 0.000 1.185 63 A CA 2.390 54.411 52.037 -0.027 0.000 0.639 63 A CB -2.072 16.943 19.000 0.025 0.000 0.820 63 A HN 0.766 nan 8.150 nan 0.000 0.451 64 Y N -1.455 118.822 120.300 -0.039 0.000 2.207 64 Y HA -0.214 4.312 4.550 -0.039 0.000 0.287 64 Y C 2.097 177.969 175.900 -0.048 0.000 1.156 64 Y CA 1.759 59.812 58.100 -0.079 0.000 1.182 64 Y CB -1.180 37.197 38.460 -0.139 0.000 0.979 64 Y HN 0.490 nan 8.280 nan 0.000 0.521 65 H N 0.206 118.974 119.070 -0.503 0.000 2.357 65 H HA 0.022 4.536 4.556 -0.070 0.000 0.301 65 H C 2.149 177.416 175.328 -0.101 0.000 1.082 65 H CA 1.329 57.245 56.048 -0.220 0.000 1.342 65 H CB 0.056 29.620 29.762 -0.331 0.000 1.389 65 H HN 0.263 nan 8.280 nan 0.000 0.511 66 R N -0.079 120.444 120.500 0.037 0.000 2.115 66 R HA -0.071 4.201 4.340 -0.113 0.000 0.230 66 R C 2.205 178.496 176.300 -0.015 0.000 1.111 66 R CA 0.890 57.019 56.100 0.049 0.000 0.976 66 R CB -0.029 30.323 30.300 0.087 0.000 0.870 66 R HN 0.148 nan 8.270 nan 0.000 0.445 67 V N 1.312 121.208 119.914 -0.030 0.000 2.283 67 V HA -0.206 3.846 4.120 -0.113 0.000 0.243 67 V C 2.229 178.254 176.094 -0.115 0.000 1.039 67 V CA 1.612 63.873 62.300 -0.066 0.000 1.016 67 V CB -0.296 31.510 31.823 -0.028 0.000 0.650 67 V HN 0.243 nan 8.190 nan 0.000 0.449 68 I N -0.663 119.831 120.570 -0.126 0.000 2.163 68 I HA -0.350 3.753 4.170 -0.113 0.000 0.243 68 I C 2.540 178.446 176.117 -0.351 0.000 1.085 68 I CA 1.944 63.097 61.300 -0.245 0.000 1.347 68 I CB -0.325 37.482 38.000 -0.322 0.000 1.044 68 I HN 0.294 nan 8.210 nan 0.000 0.408 69 M N 0.116 119.507 119.600 -0.347 0.000 2.117 69 M HA -0.188 4.224 4.480 -0.113 0.000 0.262 69 M C 2.510 178.710 176.300 -0.166 0.000 1.065 69 M CA 1.977 57.120 55.300 -0.260 0.000 1.114 69 M CB -0.438 32.112 32.600 -0.084 0.000 1.361 69 M HN 0.317 nan 8.290 nan 0.000 0.408 70 A N -0.096 122.626 122.820 -0.164 0.000 2.015 70 A HA -0.152 4.100 4.320 -0.113 0.000 0.219 70 A C 1.878 179.335 177.584 -0.211 0.000 1.163 70 A CA 1.523 53.434 52.037 -0.211 0.000 0.646 70 A CB -0.542 18.277 19.000 -0.301 0.000 0.806 70 A HN 0.527 nan 8.150 nan 0.000 0.448 71 E N -0.335 119.752 120.200 -0.189 0.000 2.112 71 E HA -0.025 4.257 4.350 -0.113 0.000 0.190 71 E C 1.867 178.378 176.600 -0.148 0.000 0.979 71 E CA 0.652 56.953 56.400 -0.165 0.000 0.814 71 E CB -0.182 29.435 29.700 -0.138 0.000 0.762 71 E HN 0.603 nan 8.360 nan 0.000 0.460 72 L N 0.603 121.731 121.223 -0.159 0.000 2.083 72 L HA -0.164 4.108 4.340 -0.113 0.000 0.209 72 L C 2.531 179.344 176.870 -0.095 0.000 1.083 72 L CA 0.926 55.693 54.840 -0.122 0.000 0.752 72 L CB -0.381 41.593 42.059 -0.142 0.000 0.899 72 L HN 0.151 nan 8.230 nan 0.000 0.433 73 A N -0.139 122.617 122.820 -0.107 0.000 1.930 73 A HA -0.172 4.080 4.320 -0.113 0.000 0.217 73 A C 2.227 179.741 177.584 -0.117 0.000 1.175 73 A CA 2.038 54.023 52.037 -0.088 0.000 0.627 73 A CB -0.719 18.232 19.000 -0.081 0.000 0.815 73 A HN 0.496 nan 8.150 nan 0.000 0.443 74 T N -3.118 111.338 114.554 -0.164 0.000 3.086 74 T HA 0.177 4.459 4.350 -0.113 0.000 0.250 74 T C 1.436 176.046 174.700 -0.149 0.000 1.074 74 T CA 0.680 62.659 62.100 -0.202 0.000 0.988 74 T CB 0.104 68.797 68.868 -0.291 0.000 0.988 74 T HN 0.480 nan 8.240 nan 0.000 0.530 75 K N 2.044 122.380 120.400 -0.107 0.000 2.063 75 K HA -0.097 4.155 4.320 -0.113 0.000 0.208 75 K C 0.985 177.551 176.600 -0.056 0.000 1.048 75 K CA 1.644 57.886 56.287 -0.074 0.000 0.928 75 K CB -0.225 32.242 32.500 -0.055 0.000 0.713 75 K HN 0.440 nan 8.250 nan 0.000 0.442 76 N N 0.259 118.928 118.700 -0.050 0.000 2.295 76 N HA -0.004 4.668 4.740 -0.113 0.000 0.221 76 N C -0.955 174.538 175.510 -0.028 0.000 1.129 76 N CA -0.339 52.695 53.050 -0.026 0.000 0.836 76 N CB 1.043 39.526 38.487 -0.007 0.000 1.040 76 N HN -0.019 nan 8.380 nan 0.000 0.494 77 S N 0.511 116.167 115.700 -0.074 0.000 2.462 77 S HA 0.239 4.641 4.470 -0.113 0.000 0.294 77 S C 0.780 175.356 174.600 -0.040 0.000 1.144 77 S CA -0.760 57.382 58.200 -0.096 0.000 1.088 77 S CB 0.722 63.752 63.200 -0.283 0.000 1.009 77 S HN 0.077 nan 8.310 nan 0.000 0.484 78 K N 4.067 124.516 120.400 0.082 0.000 2.444 78 K HA 0.197 4.449 4.320 -0.113 0.000 0.193 78 K C 0.964 177.691 176.600 0.211 0.000 1.024 78 K CA 0.309 56.673 56.287 0.128 0.000 1.077 78 K CB -0.076 32.516 32.500 0.153 0.000 0.833 78 K HN 0.834 nan 8.250 nan 0.000 0.517 79 W N -1.458 119.815 121.300 -0.046 0.000 1.857 79 W HA 0.395 4.991 4.660 -0.107 0.000 0.244 79 W C -1.131 175.333 176.519 -0.091 0.000 0.859 79 W CA -0.365 56.953 57.345 -0.045 0.000 1.112 79 W CB 0.257 29.708 29.460 -0.014 0.000 0.967 79 W HN -0.266 nan 8.180 nan 0.000 0.524 80 V N 4.315 123.749 119.914 -0.801 0.000 2.435 80 V HA 0.377 4.429 4.120 -0.113 0.000 0.290 80 V C -0.002 175.765 176.094 -0.544 0.000 1.030 80 V CA -0.232 61.497 62.300 -0.951 0.000 0.881 80 V CB 1.439 32.419 31.823 -1.405 0.000 0.983 80 V HN 0.149 nan 8.190 nan 0.000 0.445 81 E N 3.603 123.552 120.200 -0.418 0.000 2.433 81 E HA 0.745 5.027 4.350 -0.113 0.000 0.273 81 E C -1.698 174.752 176.600 -0.251 0.000 0.950 81 E CA -0.930 55.306 56.400 -0.274 0.000 0.796 81 E CB 2.328 31.938 29.700 -0.150 0.000 1.330 81 E HN 0.242 nan 8.360 nan 0.000 0.455 82 V N 0.724 120.523 119.914 -0.192 0.000 2.567 82 V HA 0.280 4.332 4.120 -0.113 0.000 0.289 82 V C -0.637 175.420 176.094 -0.061 0.000 1.049 82 V CA -0.287 61.914 62.300 -0.165 0.000 0.969 82 V CB 1.330 33.051 31.823 -0.171 0.000 0.995 82 V HN 0.792 nan 8.190 nan 0.000 0.471 83 D N 1.349 121.743 120.400 -0.010 0.000 2.502 83 D HA 0.422 4.994 4.640 -0.113 0.000 0.249 83 D C 0.697 177.064 176.300 0.112 0.000 1.092 83 D CA -0.238 53.828 54.000 0.110 0.000 0.839 83 D CB 1.906 42.871 40.800 0.275 0.000 1.264 83 D HN 0.655 nan 8.370 nan 0.000 0.511 84 T N 0.662 115.281 114.554 0.110 0.000 3.122 84 T HA 0.023 4.305 4.350 -0.113 0.000 0.250 84 T C 1.455 176.210 174.700 0.092 0.000 1.067 84 T CA -0.513 61.630 62.100 0.072 0.000 0.966 84 T CB -0.360 68.527 68.868 0.032 0.000 1.002 84 T HN 0.573 nan 8.240 nan 0.000 0.542 85 W N 2.659 123.950 121.300 -0.014 0.000 2.311 85 W HA -0.193 4.400 4.660 -0.111 0.000 0.326 85 W C 2.104 178.544 176.519 -0.131 0.000 1.239 85 W CA 1.911 59.194 57.345 -0.104 0.000 1.258 85 W CB -0.464 28.857 29.460 -0.233 0.000 1.165 85 W HN 0.409 nan 8.180 nan 0.000 0.466 86 E N -0.034 120.112 120.200 -0.090 0.000 2.065 86 E HA -0.350 3.933 4.350 -0.113 0.000 0.201 86 E C 2.226 178.624 176.600 -0.336 0.000 1.016 86 E CA 2.797 58.992 56.400 -0.343 0.000 0.818 86 E CB -0.628 29.059 29.700 -0.021 0.000 0.749 86 E HN 0.323 nan 8.360 nan 0.000 0.453 87 S N -0.145 115.460 115.700 -0.157 0.000 2.469 87 S HA -0.090 4.312 4.470 -0.113 0.000 0.238 87 S C 1.883 176.398 174.600 -0.142 0.000 0.998 87 S CA 0.800 58.935 58.200 -0.108 0.000 0.957 87 S CB -0.217 62.962 63.200 -0.035 0.000 0.764 87 S HN 0.341 nan 8.310 nan 0.000 0.514 88 L N 0.258 121.346 121.223 -0.225 0.000 2.477 88 L HA 0.177 4.449 4.340 -0.113 0.000 0.220 88 L C 0.747 177.452 176.870 -0.275 0.000 1.106 88 L CA -0.019 54.699 54.840 -0.204 0.000 0.851 88 L CB -0.200 41.760 42.059 -0.165 0.000 0.994 88 L HN 0.258 nan 8.230 nan 0.000 0.462 89 Q N 0.660 120.197 119.800 -0.440 0.000 2.392 89 Q HA -0.003 4.269 4.340 -0.113 0.000 0.262 89 Q C 0.799 176.663 176.000 -0.227 0.000 1.003 89 Q CA 0.416 55.967 55.803 -0.421 0.000 0.888 89 Q CB 0.819 29.181 28.738 -0.626 0.000 1.260 89 Q HN 0.169 nan 8.270 nan 0.000 0.435 90 K N 0.706 121.010 120.400 -0.160 0.000 2.103 90 K HA -0.030 4.223 4.320 -0.113 0.000 0.204 90 K C 0.129 176.699 176.600 -0.049 0.000 1.052 90 K CA 0.814 57.051 56.287 -0.083 0.000 0.945 90 K CB 0.409 32.873 32.500 -0.059 0.000 0.722 90 K HN 0.440 nan 8.250 nan 0.000 0.443 91 E N -0.088 120.073 120.200 -0.064 0.000 2.191 91 E HA 0.045 4.327 4.350 -0.113 0.000 0.274 91 E C -1.033 175.562 176.600 -0.009 0.000 0.948 91 E CA -0.817 55.582 56.400 -0.002 0.000 0.802 91 E CB 0.784 30.485 29.700 0.001 0.000 1.137 91 E HN 0.039 nan 8.360 nan 0.000 0.397 92 W N 2.756 124.025 121.300 -0.051 0.000 2.293 92 W HA -0.007 4.583 4.660 -0.118 0.000 0.342 92 W C -0.265 176.217 176.519 -0.061 0.000 1.274 92 W CA 0.483 57.805 57.345 -0.039 0.000 1.290 92 W CB 0.431 29.913 29.460 0.038 0.000 1.176 92 W HN 0.170 nan 8.180 nan 0.000 0.570 93 K N 4.073 123.707 120.400 -1.277 0.000 2.292 93 K HA 0.224 4.476 4.320 -0.113 0.000 0.257 93 K C -0.752 174.900 176.600 -1.579 0.000 0.940 93 K CA -0.643 54.968 56.287 -1.125 0.000 0.811 93 K CB 1.161 33.315 32.500 -0.577 0.000 1.120 93 K HN 0.362 nan 8.250 nan 0.000 0.428 94 E N 0.713 120.195 120.200 -1.197 0.000 2.442 94 E HA -0.031 4.252 4.350 -0.113 0.000 0.262 94 E C 0.564 176.955 176.600 -0.348 0.000 1.004 94 E CA 0.556 56.508 56.400 -0.746 0.000 0.928 94 E CB 0.433 29.957 29.700 -0.294 0.000 0.937 94 E HN 0.545 nan 8.360 nan 0.000 0.446 95 T N 2.371 116.836 114.554 -0.149 0.000 2.803 95 T HA -0.191 4.091 4.350 -0.113 0.000 0.269 95 T C 1.622 176.323 174.700 0.001 0.000 1.052 95 T CA 0.974 63.084 62.100 0.016 0.000 1.136 95 T CB -0.133 68.883 68.868 0.247 0.000 0.864 95 T HN 0.363 nan 8.240 nan 0.000 0.467 96 L N 1.063 122.294 121.223 0.013 0.000 2.131 96 L HA -0.026 4.246 4.340 -0.113 0.000 0.210 96 L C 2.072 178.871 176.870 -0.120 0.000 1.092 96 L CA 1.774 56.568 54.840 -0.077 0.000 0.759 96 L CB -0.431 41.628 42.059 0.000 0.000 0.903 96 L HN 0.086 nan 8.230 nan 0.000 0.435 97 K N -1.233 119.128 120.400 -0.066 0.000 2.062 97 K HA -0.056 4.196 4.320 -0.113 0.000 0.205 97 K C 1.926 178.551 176.600 0.042 0.000 1.051 97 K CA 1.388 57.669 56.287 -0.010 0.000 0.941 97 K CB -0.190 32.309 32.500 -0.003 0.000 0.719 97 K HN 0.253 nan 8.250 nan 0.000 0.440 98 V N 1.951 121.906 119.914 0.068 0.000 2.343 98 V HA -0.235 3.817 4.120 -0.113 0.000 0.247 98 V C 2.206 178.369 176.094 0.115 0.000 1.051 98 V CA 1.546 63.957 62.300 0.185 0.000 1.036 98 V CB -0.452 31.475 31.823 0.173 0.000 0.654 98 V HN 0.262 nan 8.190 nan 0.000 0.451 99 L N -0.295 120.884 121.223 -0.073 0.000 2.012 99 L HA -0.216 4.056 4.340 -0.113 0.000 0.210 99 L C 2.764 179.535 176.870 -0.165 0.000 1.073 99 L CA 2.065 56.769 54.840 -0.226 0.000 0.748 99 L CB -0.632 41.001 42.059 -0.710 0.000 0.891 99 L HN 0.263 nan 8.230 nan 0.000 0.431 100 R N -0.699 119.683 120.500 -0.197 0.000 2.081 100 R HA -0.246 4.027 4.340 -0.113 0.000 0.235 100 R C 2.408 178.710 176.300 0.003 0.000 1.131 100 R CA 1.890 58.014 56.100 0.041 0.000 0.960 100 R CB -0.337 29.996 30.300 0.055 0.000 0.856 100 R HN 0.384 nan 8.270 nan 0.000 0.436 101 H N -0.115 118.825 119.070 -0.216 0.000 2.265 101 H HA -0.180 4.308 4.556 -0.112 0.000 0.295 101 H C 1.963 177.058 175.328 -0.388 0.000 1.084 101 H CA 2.489 58.248 56.048 -0.481 0.000 1.261 101 H CB -0.268 28.874 29.762 -1.033 0.000 1.360 101 H HN 0.347 nan 8.280 nan 0.000 0.487 102 H N -0.881 118.100 119.070 -0.148 0.000 2.387 102 H HA -0.125 4.361 4.556 -0.116 0.000 0.299 102 H C 2.233 177.513 175.328 -0.079 0.000 1.090 102 H CA 1.482 57.459 56.048 -0.117 0.000 1.332 102 H CB 0.006 29.772 29.762 0.006 0.000 1.386 102 H HN 0.426 nan 8.280 nan 0.000 0.516 103 Q N 1.309 121.180 119.800 0.119 0.000 2.124 103 Q HA -0.124 4.148 4.340 -0.113 0.000 0.202 103 Q C 1.948 177.947 176.000 -0.001 0.000 0.977 103 Q CA 1.493 57.368 55.803 0.122 0.000 0.850 103 Q CB 0.087 28.983 28.738 0.264 0.000 0.901 103 Q HN 0.550 nan 8.270 nan 0.000 0.429 104 E N 0.015 120.167 120.200 -0.079 0.000 2.028 104 E HA -0.190 4.093 4.350 -0.113 0.000 0.191 104 E C 1.863 178.346 176.600 -0.195 0.000 0.988 104 E CA 1.097 57.417 56.400 -0.134 0.000 0.799 104 E CB -0.244 29.355 29.700 -0.169 0.000 0.755 104 E HN 0.305 nan 8.360 nan 0.000 0.447 105 K N 1.267 121.463 120.400 -0.340 0.000 2.228 105 K HA -0.189 4.063 4.320 -0.113 0.000 0.205 105 K C 2.062 178.561 176.600 -0.169 0.000 1.045 105 K CA 0.957 57.044 56.287 -0.334 0.000 0.931 105 K CB -0.045 32.141 32.500 -0.523 0.000 0.727 105 K HN 0.105 nan 8.250 nan 0.000 0.458 106 L N 0.879 122.040 121.223 -0.105 0.000 2.044 106 L HA -0.101 4.171 4.340 -0.113 0.000 0.205 106 L C 0.906 177.751 176.870 -0.041 0.000 1.075 106 L CA 1.101 55.917 54.840 -0.040 0.000 0.747 106 L CB -0.258 41.805 42.059 0.006 0.000 0.903 106 L HN 0.223 nan 8.230 nan 0.000 0.435 107 E N 0.804 120.975 120.200 -0.047 0.000 3.057 107 E HA 0.223 4.505 4.350 -0.113 0.000 0.314 107 E C -0.110 176.460 176.600 -0.050 0.000 1.433 107 E CA -0.246 56.130 56.400 -0.041 0.000 1.546 107 E CB -0.085 29.592 29.700 -0.038 0.000 1.224 107 E HN 0.347 nan 8.360 nan 0.000 0.483 149 P HA 0.275 nan 4.420 nan 0.000 0.267 149 P C -0.618 176.715 177.300 0.056 0.000 1.200 149 P CA -0.070 63.060 63.100 0.051 0.000 0.772 149 P CB 0.521 32.257 31.700 0.060 0.000 0.855 150 K N 1.128 121.567 120.400 0.065 0.000 2.183 150 K HA 0.381 4.633 4.320 -0.113 0.000 0.274 150 K C -0.761 175.894 176.600 0.092 0.000 1.009 150 K CA -0.828 55.499 56.287 0.067 0.000 0.888 150 K CB 1.247 33.783 32.500 0.061 0.000 1.078 150 K HN 0.147 nan 8.250 nan 0.000 0.459 151 V N 4.755 124.751 119.914 0.137 0.000 2.461 151 V HA 0.179 4.231 4.120 -0.113 0.000 0.275 151 V C -0.025 176.185 176.094 0.194 0.000 1.047 151 V CA -0.285 62.117 62.300 0.170 0.000 0.955 151 V CB 0.865 32.823 31.823 0.226 0.000 0.988 151 V HN 0.611 nan 8.190 nan 0.000 0.471 152 K N 4.125 124.600 120.400 0.125 0.000 2.371 152 K HA 0.515 4.767 4.320 -0.113 0.000 0.251 152 K C -0.925 175.719 176.600 0.074 0.000 0.934 152 K CA -1.037 55.316 56.287 0.110 0.000 0.798 152 K CB 2.780 35.306 32.500 0.042 0.000 1.204 152 K HN 0.476 nan 8.250 nan 0.000 0.427 153 L N 3.135 124.405 121.223 0.078 0.000 2.360 153 L HA 0.254 4.526 4.340 -0.113 0.000 0.276 153 L C -0.567 176.301 176.870 -0.003 0.000 1.121 153 L CA 0.006 54.873 54.840 0.044 0.000 0.845 153 L CB 0.284 42.388 42.059 0.074 0.000 1.143 153 L HN 0.506 nan 8.230 nan 0.000 0.452 154 L N 6.710 127.900 121.223 -0.054 0.000 2.296 154 L HA 0.591 4.863 4.340 -0.113 0.000 0.286 154 L C -0.748 176.050 176.870 -0.119 0.000 1.023 154 L CA -0.401 54.355 54.840 -0.140 0.000 0.812 154 L CB 0.931 42.792 42.059 -0.331 0.000 1.223 154 L HN 1.040 nan 8.230 nan 0.000 0.421 155 C N 1.653 120.881 119.300 -0.120 0.000 3.320 155 C HA 0.854 5.246 4.460 -0.113 0.000 0.335 155 C C 0.358 175.266 174.990 -0.136 0.000 1.430 155 C CA -0.524 58.428 59.018 -0.109 0.000 1.271 155 C CB 0.934 28.611 27.740 -0.105 0.000 1.609 155 C HN 0.865 nan 8.230 nan 0.000 0.457 156 G N -0.398 108.321 108.800 -0.136 0.000 2.531 156 G HA2 0.603 4.495 3.960 -0.113 0.000 0.313 156 G HA3 0.603 4.495 3.960 -0.113 0.000 0.313 156 G C 0.911 175.688 174.900 -0.206 0.000 1.238 156 G CA -0.082 44.926 45.100 -0.154 0.000 0.994 156 G HN 1.828 nan 8.290 nan 0.000 0.493 157 A N -0.494 122.199 122.820 -0.211 0.000 1.972 157 A HA -0.048 4.204 4.320 -0.113 0.000 0.219 157 A C 1.867 179.261 177.584 -0.316 0.000 1.169 157 A CA 2.276 54.152 52.037 -0.267 0.000 0.635 157 A CB -0.674 18.195 19.000 -0.217 0.000 0.810 157 A HN 0.688 nan 8.150 nan 0.000 0.446 158 D N -0.415 119.848 120.400 -0.228 0.000 2.137 158 D HA -0.214 4.358 4.640 -0.113 0.000 0.189 158 D C 1.862 178.023 176.300 -0.231 0.000 0.998 158 D CA 1.814 55.697 54.000 -0.194 0.000 0.839 158 D CB -0.183 40.545 40.800 -0.121 0.000 0.962 158 D HN 0.387 nan 8.370 nan 0.000 0.446 159 L N -0.174 120.926 121.223 -0.206 0.000 2.017 159 L HA -0.143 4.129 4.340 -0.113 0.000 0.208 159 L C 2.186 178.708 176.870 -0.580 0.000 1.073 159 L CA 1.015 55.738 54.840 -0.195 0.000 0.745 159 L CB -0.355 41.655 42.059 -0.083 0.000 0.894 159 L HN 0.169 nan 8.230 nan 0.000 0.432 160 L N 0.345 121.144 121.223 -0.706 0.000 1.997 160 L HA -0.315 3.957 4.340 -0.113 0.000 0.216 160 L C 2.302 178.421 176.870 -1.252 0.000 1.074 160 L CA 2.210 56.401 54.840 -1.082 0.000 0.763 160 L CB -0.708 40.922 42.059 -0.716 0.000 0.890 160 L HN 0.361 nan 8.230 nan 0.000 0.434 161 E N -1.006 118.550 120.200 -1.074 0.000 2.347 161 E HA -0.126 4.157 4.350 -0.113 0.000 0.196 161 E C 2.040 178.410 176.600 -0.385 0.000 1.008 161 E CA 0.882 56.568 56.400 -1.190 0.000 0.852 161 E CB -0.128 29.079 29.700 -0.821 0.000 0.783 161 E HN 0.741 nan 8.360 nan 0.000 0.505 162 S N -0.037 115.520 115.700 -0.238 0.000 2.555 162 S HA -0.046 4.356 4.470 -0.113 0.000 0.230 162 S C 1.575 176.340 174.600 0.276 0.000 0.978 162 S CA 0.201 58.467 58.200 0.110 0.000 0.934 162 S CB -0.553 62.820 63.200 0.287 0.000 0.766 162 S HN 0.287 nan 8.310 nan 0.000 0.533 163 F N 1.455 121.320 119.950 -0.142 0.000 2.333 163 F HA -0.063 4.396 4.527 -0.114 0.000 0.300 163 F C 2.672 178.563 175.800 0.151 0.000 1.083 163 F CA 0.438 58.325 58.000 -0.190 0.000 1.395 163 F CB -0.114 38.815 39.000 -0.119 0.000 1.056 163 F HN 0.429 nan 8.300 nan 0.000 0.529 164 A N -0.270 122.820 122.820 0.449 0.000 2.132 164 A HA 0.112 4.364 4.320 -0.113 0.000 0.213 164 A C 0.891 178.619 177.584 0.240 0.000 1.154 164 A CA 0.047 52.279 52.037 0.326 0.000 0.753 164 A CB -0.509 18.710 19.000 0.366 0.000 0.826 164 A HN -0.018 nan 8.150 nan 0.000 0.469 165 V N 2.339 122.407 119.914 0.257 0.000 2.540 165 V HA 0.075 4.127 4.120 -0.113 0.000 0.297 165 V C -2.243 173.962 176.094 0.185 0.000 1.024 165 V CA -0.940 61.477 62.300 0.196 0.000 1.105 165 V CB 0.137 32.077 31.823 0.194 0.000 0.938 165 V HN 0.258 nan 8.190 nan 0.000 0.482 166 P HA 0.031 nan 4.420 nan 0.000 0.261 166 P C 0.448 177.804 177.300 0.093 0.000 1.183 166 P CA 0.457 63.615 63.100 0.098 0.000 0.761 166 P CB 0.067 31.805 31.700 0.064 0.000 0.785 167 N N 0.427 119.186 118.700 0.098 0.000 2.741 167 N HA -0.200 4.472 4.740 -0.113 0.000 0.251 167 N C 0.446 176.000 175.510 0.072 0.000 1.112 167 N CA 0.490 53.586 53.050 0.077 0.000 0.750 167 N CB -1.333 37.176 38.487 0.036 0.000 1.119 167 N HN 0.313 nan 8.380 nan 0.000 0.561 168 L N -1.685 119.625 121.223 0.144 0.000 2.253 168 L HA 0.243 4.515 4.340 -0.113 0.000 0.205 168 L C 0.035 176.897 176.870 -0.014 0.000 1.078 168 L CA 1.285 56.175 54.840 0.083 0.000 0.805 168 L CB 0.176 42.384 42.059 0.249 0.000 0.963 168 L HN 0.251 nan 8.230 nan 0.000 0.459 169 W N 0.621 121.990 121.300 0.116 0.000 2.739 169 W HA 0.448 5.041 4.660 -0.112 0.000 0.331 169 W C -0.285 176.258 176.519 0.039 0.000 1.049 169 W CA -0.896 56.506 57.345 0.095 0.000 1.234 169 W CB 0.871 30.360 29.460 0.049 0.000 1.404 169 W HN -0.318 nan 8.180 nan 0.000 0.477 170 K N 1.488 122.026 120.400 0.229 0.000 2.412 170 K HA 0.071 4.323 4.320 -0.113 0.000 0.281 170 K C 1.267 177.932 176.600 0.108 0.000 1.027 170 K CA 0.285 56.655 56.287 0.139 0.000 0.989 170 K CB 1.022 33.586 32.500 0.107 0.000 0.935 170 K HN 0.606 nan 8.250 nan 0.000 0.475 171 S N 2.406 118.148 115.700 0.071 0.000 2.419 171 S HA -0.205 4.197 4.470 -0.113 0.000 0.235 171 S C 1.186 175.791 174.600 0.009 0.000 1.019 171 S CA 1.347 59.562 58.200 0.026 0.000 0.982 171 S CB -0.208 63.009 63.200 0.028 0.000 0.789 171 S HN 0.636 nan 8.310 nan 0.000 0.490 172 E N 1.610 121.828 120.200 0.030 0.000 2.216 172 E HA 0.038 4.321 4.350 -0.113 0.000 0.192 172 E C 1.468 178.084 176.600 0.026 0.000 0.988 172 E CA 0.926 57.342 56.400 0.026 0.000 0.834 172 E CB -0.375 29.347 29.700 0.036 0.000 0.772 172 E HN 0.458 nan 8.360 nan 0.000 0.479 173 D N 0.680 121.107 120.400 0.046 0.000 2.097 173 D HA -0.114 4.458 4.640 -0.113 0.000 0.195 173 D C 1.809 178.110 176.300 0.001 0.000 0.989 173 D CA 0.873 54.913 54.000 0.068 0.000 0.827 173 D CB -0.167 40.725 40.800 0.154 0.000 0.966 173 D HN 0.133 nan 8.370 nan 0.000 0.456 174 I N 0.657 121.154 120.570 -0.121 0.000 2.163 174 I HA -0.298 3.804 4.170 -0.113 0.000 0.243 174 I C 2.230 178.242 176.117 -0.174 0.000 1.085 174 I CA 1.285 62.362 61.300 -0.372 0.000 1.347 174 I CB -0.382 37.274 38.000 -0.573 0.000 1.044 174 I HN 0.028 nan 8.210 nan 0.000 0.408 175 T N -0.240 114.259 114.554 -0.090 0.000 2.746 175 T HA -0.230 4.052 4.350 -0.113 0.000 0.267 175 T C 1.868 176.512 174.700 -0.093 0.000 1.039 175 T CA 1.311 63.372 62.100 -0.065 0.000 1.142 175 T CB -0.253 68.608 68.868 -0.011 0.000 0.866 175 T HN 0.411 nan 8.240 nan 0.000 0.444 176 Q N 0.059 119.848 119.800 -0.019 0.000 2.123 176 Q HA 0.062 4.334 4.340 -0.113 0.000 0.199 176 Q C 2.382 178.460 176.000 0.130 0.000 0.966 176 Q CA 0.956 56.785 55.803 0.044 0.000 0.845 176 Q CB -0.285 28.511 28.738 0.097 0.000 0.907 176 Q HN 0.513 nan 8.270 nan 0.000 0.439 177 I N 0.418 121.050 120.570 0.104 0.000 2.127 177 I HA -0.271 3.831 4.170 -0.113 0.000 0.241 177 I C 2.397 178.610 176.117 0.161 0.000 1.075 177 I CA 1.362 62.761 61.300 0.165 0.000 1.334 177 I CB -0.514 37.546 38.000 0.101 0.000 1.040 177 I HN 0.162 nan 8.210 nan 0.000 0.405 178 V N -0.922 119.021 119.914 0.048 0.000 2.453 178 V HA -0.100 3.952 4.120 -0.113 0.000 0.247 178 V C 2.468 178.507 176.094 -0.092 0.000 1.048 178 V CA 1.538 63.855 62.300 0.028 0.000 1.049 178 V CB -1.265 30.596 31.823 0.063 0.000 0.672 178 V HN 0.333 nan 8.190 nan 0.000 0.457 179 A N 1.033 123.668 122.820 -0.309 0.000 1.898 179 A HA -0.035 4.217 4.320 -0.113 0.000 0.214 179 A C 2.023 179.513 177.584 -0.157 0.000 1.183 179 A CA 1.679 53.459 52.037 -0.427 0.000 0.622 179 A CB -0.628 17.972 19.000 -0.668 0.000 0.824 179 A HN 0.595 nan 8.150 nan 0.000 0.444 180 N N -1.999 116.640 118.700 -0.102 0.000 2.405 180 N HA 0.079 4.751 4.740 -0.113 0.000 0.175 180 N C 0.905 176.128 175.510 -0.479 0.000 1.051 180 N CA 1.086 53.981 53.050 -0.258 0.000 0.899 180 N CB -0.122 38.190 38.487 -0.293 0.000 1.000 180 N HN 0.636 nan 8.380 nan 0.000 0.451 181 Y N -0.399 119.906 120.300 0.008 0.000 2.808 181 Y HA 0.521 5.004 4.550 -0.112 0.000 0.244 181 Y C 1.419 177.345 175.900 0.043 0.000 1.033 181 Y CA 0.377 58.496 58.100 0.032 0.000 1.415 181 Y CB 0.031 38.517 38.460 0.043 0.000 1.420 181 Y HN 0.011 nan 8.280 nan 0.000 0.484 182 G N 0.123 109.057 108.800 0.222 0.000 2.362 182 G HA2 0.205 4.097 3.960 -0.113 0.000 0.656 182 G HA3 0.205 4.097 3.960 -0.113 0.000 0.656 182 G C -2.098 172.888 174.900 0.143 0.000 1.376 182 G CA -1.020 44.173 45.100 0.155 0.000 0.971 182 G HN 0.159 nan 8.290 nan 0.000 0.636 183 L N 0.144 121.441 121.223 0.123 0.000 2.436 183 L HA 0.683 4.955 4.340 -0.113 0.000 0.268 183 L C -0.358 176.559 176.870 0.078 0.000 0.974 183 L CA -0.901 53.987 54.840 0.081 0.000 0.826 183 L CB 2.181 44.275 42.059 0.059 0.000 1.291 183 L HN 0.533 nan 8.230 nan 0.000 0.406 184 I N 2.949 123.531 120.570 0.020 0.000 2.420 184 I HA 0.228 4.330 4.170 -0.113 0.000 0.282 184 I C -0.588 175.481 176.117 -0.081 0.000 1.019 184 I CA -0.335 60.960 61.300 -0.009 0.000 1.130 184 I CB 1.640 39.622 38.000 -0.031 0.000 1.262 184 I HN 0.494 nan 8.210 nan 0.000 0.454 185 C N 7.931 127.167 119.300 -0.106 0.000 2.239 185 C HA 0.576 4.969 4.460 -0.113 0.000 0.325 185 C C 0.182 175.067 174.990 -0.176 0.000 1.231 185 C CA -0.266 58.662 59.018 -0.150 0.000 1.652 185 C CB 0.064 27.708 27.740 -0.160 0.000 2.284 185 C HN 0.534 nan 8.230 nan 0.000 0.499 186 V N 6.700 126.512 119.914 -0.170 0.000 2.383 186 V HA 0.697 4.749 4.120 -0.113 0.000 0.275 186 V C 0.482 176.469 176.094 -0.178 0.000 1.036 186 V CA 0.264 62.458 62.300 -0.177 0.000 0.889 186 V CB 1.489 33.227 31.823 -0.140 0.000 0.985 186 V HN 0.996 nan 8.190 nan 0.000 0.459 187 T N 4.121 118.551 114.554 -0.207 0.000 2.802 187 T HA 0.393 4.675 4.350 -0.113 0.000 0.311 187 T C 0.607 175.162 174.700 -0.240 0.000 1.405 187 T CA -0.597 61.383 62.100 -0.199 0.000 1.016 187 T CB 1.718 70.475 68.868 -0.185 0.000 1.352 187 T HN 0.599 nan 8.240 nan 0.000 0.498 188 R N 1.007 121.388 120.500 -0.199 0.000 2.140 188 R HA 0.345 4.618 4.340 -0.113 0.000 0.213 188 R C 1.000 177.187 176.300 -0.189 0.000 1.059 188 R CA 0.681 56.657 56.100 -0.207 0.000 1.000 188 R CB 0.091 30.314 30.300 -0.130 0.000 0.910 188 R HN 0.501 nan 8.270 nan 0.000 0.455 189 A N 1.168 123.900 122.820 -0.146 0.000 2.910 189 A HA 0.368 4.621 4.320 -0.113 0.000 0.316 189 A C 1.080 178.595 177.584 -0.116 0.000 1.493 189 A CA -0.298 51.675 52.037 -0.106 0.000 1.150 189 A CB 0.181 19.134 19.000 -0.079 0.000 1.159 189 A HN 0.355 nan 8.150 nan 0.000 0.526 190 G N 1.026 109.743 108.800 -0.139 0.000 2.394 190 G HA2 -0.188 3.704 3.960 -0.113 0.000 0.215 190 G HA3 -0.188 3.704 3.960 -0.113 0.000 0.215 190 G C 1.337 176.208 174.900 -0.048 0.000 1.165 190 G CA 0.674 45.699 45.100 -0.125 0.000 0.784 190 G HN 0.596 nan 8.290 nan 0.000 0.535 191 N N 0.905 119.592 118.700 -0.021 0.000 2.188 191 N HA -0.081 4.591 4.740 -0.113 0.000 0.184 191 N C 1.710 177.238 175.510 0.030 0.000 1.018 191 N CA 1.012 54.071 53.050 0.015 0.000 0.858 191 N CB -0.155 38.344 38.487 0.020 0.000 0.989 191 N HN 0.152 nan 8.380 nan 0.000 0.426 192 D N 0.589 120.997 120.400 0.012 0.000 2.117 192 D HA -0.049 4.523 4.640 -0.113 0.000 0.197 192 D C 1.795 178.131 176.300 0.060 0.000 0.987 192 D CA 1.068 55.088 54.000 0.034 0.000 0.829 192 D CB -0.272 40.525 40.800 -0.004 0.000 0.961 192 D HN 0.232 nan 8.370 nan 0.000 0.460 193 A N 0.866 123.688 122.820 0.003 0.000 1.877 193 A HA -0.200 4.052 4.320 -0.113 0.000 0.216 193 A C 2.082 179.730 177.584 0.106 0.000 1.186 193 A CA 1.270 53.309 52.037 0.005 0.000 0.620 193 A CB -0.492 18.462 19.000 -0.077 0.000 0.822 193 A HN 0.153 nan 8.150 nan 0.000 0.443 194 Q N -0.360 119.491 119.800 0.085 0.000 2.135 194 Q HA -0.214 4.058 4.340 -0.113 0.000 0.204 194 Q C 2.111 178.244 176.000 0.221 0.000 0.981 194 Q CA 1.733 57.616 55.803 0.133 0.000 0.856 194 Q CB -0.321 28.474 28.738 0.095 0.000 0.902 194 Q HN 0.768 nan 8.270 nan 0.000 0.425 195 K N 0.220 120.737 120.400 0.194 0.000 2.057 195 K HA -0.144 4.108 4.320 -0.113 0.000 0.206 195 K C 1.977 178.758 176.600 0.302 0.000 1.050 195 K CA 0.837 57.268 56.287 0.240 0.000 0.935 195 K CB -0.182 32.414 32.500 0.161 0.000 0.715 195 K HN 0.063 nan 8.250 nan 0.000 0.439 196 F N 1.557 121.572 119.950 0.109 0.000 2.134 196 F HA -0.165 4.295 4.527 -0.112 0.000 0.299 196 F C 1.827 177.689 175.800 0.102 0.000 1.097 196 F CA 1.369 59.414 58.000 0.076 0.000 1.264 196 F CB -0.044 38.964 39.000 0.014 0.000 1.001 196 F HN -0.024 nan 8.300 nan 0.000 0.479 197 I N -0.864 119.910 120.570 0.339 0.000 2.226 197 I HA -0.325 3.777 4.170 -0.113 0.000 0.245 197 I C 2.270 178.555 176.117 0.281 0.000 1.100 197 I CA 1.590 63.053 61.300 0.272 0.000 1.374 197 I CB -0.664 37.484 38.000 0.246 0.000 1.057 197 I HN 0.265 nan 8.210 nan 0.000 0.413 198 Y N 1.996 122.443 120.300 0.244 0.000 2.224 198 Y HA -0.220 4.262 4.550 -0.113 0.000 0.289 198 Y C 2.070 177.972 175.900 0.003 0.000 1.146 198 Y CA 1.530 59.761 58.100 0.218 0.000 1.182 198 Y CB -0.317 38.213 38.460 0.116 0.000 0.983 198 Y HN 0.197 nan 8.280 nan 0.000 0.524 199 E N 0.152 120.196 120.200 -0.260 0.000 2.512 199 E HA 0.002 4.284 4.350 -0.113 0.000 0.195 199 E C 0.129 176.518 176.600 -0.351 0.000 1.083 199 E CA 0.476 56.635 56.400 -0.403 0.000 0.873 199 E CB 0.008 29.583 29.700 -0.208 0.000 0.897 199 E HN 0.214 nan 8.360 nan 0.000 0.514 200 S N 0.132 115.674 115.700 -0.263 0.000 2.561 200 S HA 0.150 4.553 4.470 -0.113 0.000 0.303 200 S C 0.044 174.611 174.600 -0.055 0.000 1.110 200 S CA -0.815 57.280 58.200 -0.175 0.000 1.034 200 S CB 1.636 64.730 63.200 -0.175 0.000 1.010 200 S HN -0.180 nan 8.310 nan 0.000 0.482 201 D N 3.013 123.380 120.400 -0.055 0.000 2.117 201 D HA -0.094 4.478 4.640 -0.113 0.000 0.197 201 D C 2.110 178.456 176.300 0.077 0.000 0.987 201 D CA 1.650 55.655 54.000 0.009 0.000 0.829 201 D CB -0.277 40.508 40.800 -0.025 0.000 0.961 201 D HN 0.456 nan 8.370 nan 0.000 0.460 202 V N 0.671 120.627 119.914 0.070 0.000 2.261 202 V HA -0.230 3.822 4.120 -0.113 0.000 0.246 202 V C 2.643 178.845 176.094 0.180 0.000 1.047 202 V CA 1.271 63.652 62.300 0.135 0.000 1.015 202 V CB -0.979 30.919 31.823 0.125 0.000 0.642 202 V HN 0.163 nan 8.190 nan 0.000 0.446 203 L N -0.894 120.423 121.223 0.158 0.000 2.012 203 L HA -0.216 4.056 4.340 -0.113 0.000 0.210 203 L C 2.573 179.519 176.870 0.126 0.000 1.073 203 L CA 2.374 57.318 54.840 0.173 0.000 0.748 203 L CB -0.744 41.431 42.059 0.193 0.000 0.891 203 L HN 0.565 nan 8.230 nan 0.000 0.431 204 W N 2.137 123.430 121.300 -0.012 0.000 2.338 204 W HA -0.270 4.322 4.660 -0.113 0.000 0.304 204 W C 2.506 178.987 176.519 -0.064 0.000 1.212 204 W CA 2.059 59.387 57.345 -0.029 0.000 1.264 204 W CB -0.156 29.264 29.460 -0.067 0.000 1.142 204 W HN 0.198 nan 8.180 nan 0.000 0.512 205 K N -0.545 119.855 120.400 0.000 0.000 2.103 205 K HA -0.221 4.031 4.320 -0.113 0.000 0.207 205 K C 1.187 177.490 176.600 -0.495 0.000 1.048 205 K CA 1.528 57.672 56.287 -0.237 0.000 0.930 205 K CB -0.568 31.769 32.500 -0.272 0.000 0.716 205 K HN 0.155 nan 8.250 nan 0.000 0.444 206 H N 0.360 119.391 119.070 -0.064 0.000 2.524 206 H HA 0.090 4.579 4.556 -0.113 0.000 0.299 206 H C 1.204 176.459 175.328 -0.122 0.000 1.074 206 H CA 0.062 56.069 56.048 -0.069 0.000 1.115 206 H CB 0.413 30.168 29.762 -0.012 0.000 1.522 206 H HN 0.345 nan 8.280 nan 0.000 0.543 207 R N 0.475 120.858 120.500 -0.194 0.000 2.159 207 R HA -0.108 4.164 4.340 -0.113 0.000 0.237 207 R C 1.650 177.807 176.300 -0.238 0.000 1.131 207 R CA 1.556 57.502 56.100 -0.255 0.000 0.982 207 R CB -0.484 29.505 30.300 -0.519 0.000 0.868 207 R HN 0.107 nan 8.270 nan 0.000 0.453 208 S N -0.087 115.498 115.700 -0.192 0.000 2.547 208 S HA -0.103 4.299 4.470 -0.113 0.000 0.235 208 S C 1.300 175.833 174.600 -0.111 0.000 0.980 208 S CA 0.996 59.112 58.200 -0.140 0.000 0.941 208 S CB -0.331 62.827 63.200 -0.071 0.000 0.763 208 S HN 0.596 nan 8.310 nan 0.000 0.532 209 N N 0.081 118.733 118.700 -0.081 0.000 2.187 209 N HA 0.327 4.999 4.740 -0.113 0.000 0.212 209 N C -0.823 174.649 175.510 -0.063 0.000 1.152 209 N CA -0.117 52.933 53.050 0.001 0.000 0.872 209 N CB 0.419 38.956 38.487 0.083 0.000 1.025 209 N HN 0.372 nan 8.380 nan 0.000 0.514 210 I N 1.359 121.791 120.570 -0.230 0.000 2.406 210 I HA 0.285 4.387 4.170 -0.113 0.000 0.290 210 I C -0.659 175.237 176.117 -0.368 0.000 0.999 210 I CA -0.673 60.529 61.300 -0.163 0.000 1.124 210 I CB 1.469 39.428 38.000 -0.068 0.000 1.289 210 I HN 0.022 nan 8.210 nan 0.000 0.441 211 H N 5.555 124.615 119.070 -0.016 0.000 2.589 211 H HA 0.377 4.865 4.556 -0.113 0.000 0.335 211 H C -0.838 174.374 175.328 -0.193 0.000 1.019 211 H CA -0.678 55.334 56.048 -0.060 0.000 1.213 211 H CB 2.552 32.337 29.762 0.039 0.000 1.472 211 H HN 0.217 nan 8.280 nan 0.000 0.508 212 V N 4.382 124.216 119.914 -0.132 0.000 2.432 212 V HA 0.112 4.165 4.120 -0.113 0.000 0.275 212 V C 0.320 176.202 176.094 -0.353 0.000 1.043 212 V CA -0.597 61.587 62.300 -0.194 0.000 0.925 212 V CB 1.480 33.227 31.823 -0.126 0.000 0.985 212 V HN 0.449 nan 8.190 nan 0.000 0.466 213 V N 5.500 125.191 119.914 -0.371 0.000 2.334 213 V HA 0.352 4.405 4.120 -0.113 0.000 0.281 213 V C 0.185 176.076 176.094 -0.338 0.000 1.016 213 V CA -0.961 61.075 62.300 -0.441 0.000 0.832 213 V CB 1.425 33.009 31.823 -0.398 0.000 0.999 213 V HN 0.829 nan 8.190 nan 0.000 0.439 214 N N 3.827 122.305 118.700 -0.370 0.000 2.483 214 N HA 0.070 4.742 4.740 -0.113 0.000 0.264 214 N C 0.048 175.178 175.510 -0.633 0.000 1.197 214 N CA 0.126 52.803 53.050 -0.622 0.000 0.927 214 N CB 1.334 39.250 38.487 -0.952 0.000 1.065 214 N HN 0.766 nan 8.380 nan 0.000 0.461 215 E N 2.390 122.238 120.200 -0.587 0.000 2.103 215 E HA 0.092 4.374 4.350 -0.113 0.000 0.254 215 E C -0.001 176.378 176.600 -0.368 0.000 0.940 215 E CA -0.533 55.660 56.400 -0.344 0.000 0.771 215 E CB 0.190 29.760 29.700 -0.217 0.000 1.153 215 E HN 0.572 nan 8.360 nan 0.000 0.428 216 W N 3.352 124.653 121.300 0.002 0.000 2.519 216 W HA 0.090 4.683 4.660 -0.112 0.000 0.266 216 W C 0.694 177.216 176.519 0.004 0.000 1.253 216 W CA -0.218 57.129 57.345 0.004 0.000 1.274 216 W CB 0.362 29.828 29.460 0.011 0.000 1.114 216 W HN 0.413 nan 8.180 nan 0.000 0.596 217 I N 1.760 122.430 120.570 0.166 0.000 2.316 217 I HA 0.220 4.322 4.170 -0.113 0.000 0.286 217 I C 0.539 176.685 176.117 0.047 0.000 1.107 217 I CA -0.800 60.564 61.300 0.107 0.000 1.219 217 I CB 0.023 38.076 38.000 0.089 0.000 1.455 217 I HN -0.194 nan 8.210 nan 0.000 0.498 218 A N 5.859 128.703 122.820 0.040 0.000 2.507 218 A HA 0.078 4.330 4.320 -0.113 0.000 0.281 218 A C 0.076 177.658 177.584 -0.004 0.000 1.154 218 A CA 0.424 52.462 52.037 0.001 0.000 0.828 218 A CB -0.474 18.531 19.000 0.008 0.000 1.069 218 A HN 0.808 nan 8.150 nan 0.000 0.522 219 N N 0.934 119.623 118.700 -0.019 0.000 2.335 219 N HA 0.300 4.972 4.740 -0.113 0.000 0.304 219 N C -0.044 175.441 175.510 -0.042 0.000 1.135 219 N CA -0.687 52.351 53.050 -0.020 0.000 0.817 219 N CB 1.552 40.032 38.487 -0.011 0.000 1.294 219 N HN 0.629 nan 8.380 nan 0.000 0.497 220 D N 1.234 121.609 120.400 -0.042 0.000 2.995 220 D HA 0.190 4.762 4.640 -0.113 0.000 0.289 220 D C 0.399 176.654 176.300 -0.075 0.000 1.116 220 D CA 0.124 54.090 54.000 -0.056 0.000 0.994 220 D CB 0.183 40.959 40.800 -0.041 0.000 1.209 220 D HN 0.595 nan 8.370 nan 0.000 0.458 221 I N 2.362 122.896 120.570 -0.059 0.000 2.732 221 I HA -0.269 3.833 4.170 -0.113 0.000 0.126 221 I C 0.167 176.221 176.117 -0.104 0.000 0.882 221 I CA -0.022 61.238 61.300 -0.067 0.000 2.786 221 I CB -1.654 36.314 38.000 -0.054 0.000 0.555 221 I HN 0.023 nan 8.210 nan 0.000 0.352 222 S N 1.406 117.053 115.700 -0.087 0.000 2.601 222 S HA 0.350 4.752 4.470 -0.113 0.000 0.271 222 S C 1.232 175.790 174.600 -0.069 0.000 1.305 222 S CA -0.257 57.890 58.200 -0.089 0.000 1.022 222 S CB 2.012 65.170 63.200 -0.070 0.000 0.940 222 S HN 0.383 nan 8.310 nan 0.000 0.525 223 S N 1.877 117.552 115.700 -0.042 0.000 2.368 223 S HA -0.103 4.299 4.470 -0.113 0.000 0.225 223 S C 1.960 176.496 174.600 -0.107 0.000 1.030 223 S CA 1.766 59.934 58.200 -0.052 0.000 0.999 223 S CB -0.917 62.279 63.200 -0.007 0.000 0.844 223 S HN 0.884 nan 8.310 nan 0.000 0.459 224 T N 2.009 116.518 114.554 -0.075 0.000 2.699 224 T HA -0.123 4.159 4.350 -0.113 0.000 0.268 224 T C 1.766 176.419 174.700 -0.078 0.000 1.036 224 T CA 1.366 63.421 62.100 -0.074 0.000 1.147 224 T CB -0.224 68.615 68.868 -0.048 0.000 0.862 224 T HN 0.383 nan 8.240 nan 0.000 0.446 225 K N 0.109 120.468 120.400 -0.068 0.000 2.217 225 K HA 0.064 4.316 4.320 -0.113 0.000 0.202 225 K C 2.094 178.652 176.600 -0.070 0.000 1.051 225 K CA 0.610 56.862 56.287 -0.058 0.000 0.952 225 K CB -0.039 32.433 32.500 -0.045 0.000 0.736 225 K HN 0.236 nan 8.250 nan 0.000 0.453 226 I N 1.129 121.641 120.570 -0.097 0.000 2.233 226 I HA -0.206 3.896 4.170 -0.113 0.000 0.243 226 I C 2.092 178.108 176.117 -0.168 0.000 1.093 226 I CA 1.405 62.637 61.300 -0.114 0.000 1.380 226 I CB -0.788 37.138 38.000 -0.124 0.000 1.067 226 I HN 0.170 nan 8.210 nan 0.000 0.413 227 R N 0.303 120.643 120.500 -0.266 0.000 2.091 227 R HA -0.208 4.064 4.340 -0.113 0.000 0.238 227 R C 2.356 178.598 176.300 -0.098 0.000 1.136 227 R CA 1.527 57.453 56.100 -0.289 0.000 0.959 227 R CB -0.476 29.641 30.300 -0.306 0.000 0.856 227 R HN 0.276 nan 8.270 nan 0.000 0.437 228 R N 0.956 121.411 120.500 -0.076 0.000 2.083 228 R HA -0.152 4.120 4.340 -0.113 0.000 0.237 228 R C 2.234 178.519 176.300 -0.025 0.000 1.137 228 R CA 1.769 57.848 56.100 -0.035 0.000 0.951 228 R CB -0.369 29.911 30.300 -0.032 0.000 0.851 228 R HN 0.251 nan 8.270 nan 0.000 0.434 229 A N 0.668 123.468 122.820 -0.033 0.000 1.933 229 A HA -0.129 4.123 4.320 -0.113 0.000 0.218 229 A C 2.203 179.783 177.584 -0.007 0.000 1.175 229 A CA 1.426 53.452 52.037 -0.018 0.000 0.628 229 A CB -0.569 18.419 19.000 -0.020 0.000 0.814 229 A HN 0.374 nan 8.150 nan 0.000 0.444 230 L N -1.068 120.151 121.223 -0.008 0.000 2.017 230 L HA -0.194 4.078 4.340 -0.113 0.000 0.208 230 L C 2.829 179.720 176.870 0.036 0.000 1.073 230 L CA 1.490 56.345 54.840 0.025 0.000 0.745 230 L CB -0.499 41.597 42.059 0.061 0.000 0.894 230 L HN 0.337 nan 8.230 nan 0.000 0.432 231 R N 0.105 120.626 120.500 0.036 0.000 2.139 231 R HA -0.166 4.106 4.340 -0.113 0.000 0.243 231 R C 1.989 178.301 176.300 0.019 0.000 1.145 231 R CA 1.315 57.435 56.100 0.034 0.000 0.976 231 R CB -0.292 30.025 30.300 0.029 0.000 0.866 231 R HN 0.409 nan 8.270 nan 0.000 0.449 232 R N -0.485 120.021 120.500 0.011 0.000 2.334 232 R HA 0.105 4.377 4.340 -0.113 0.000 0.220 232 R C 0.877 177.181 176.300 0.007 0.000 0.917 232 R CA 0.462 56.567 56.100 0.007 0.000 1.073 232 R CB 0.625 30.927 30.300 0.003 0.000 1.056 232 R HN 0.339 nan 8.270 nan 0.000 0.506 233 G N 1.571 110.377 108.800 0.010 0.000 2.179 233 G HA2 -0.327 3.565 3.960 -0.113 0.000 0.257 233 G HA3 -0.327 3.565 3.960 -0.113 0.000 0.257 233 G C -0.107 174.796 174.900 0.005 0.000 1.010 233 G CA 0.131 45.236 45.100 0.008 0.000 0.736 233 G HN 0.376 nan 8.290 nan 0.000 0.513 234 Q N -0.013 119.790 119.800 0.004 0.000 2.221 234 Q HA 0.558 4.830 4.340 -0.113 0.000 0.242 234 Q C 0.652 176.652 176.000 0.001 0.000 0.940 234 Q CA -0.019 55.785 55.803 0.003 0.000 0.896 234 Q CB 1.370 30.109 28.738 0.003 0.000 1.226 234 Q HN 0.309 nan 8.270 nan 0.000 0.463 235 S N 1.310 117.010 115.700 0.001 0.000 2.533 235 S HA 0.107 4.509 4.470 -0.113 0.000 0.282 235 S C 0.534 175.128 174.600 -0.010 0.000 1.304 235 S CA -0.396 57.800 58.200 -0.008 0.000 1.063 235 S CB -0.010 63.188 63.200 -0.004 0.000 0.881 235 S HN 0.604 nan 8.310 nan 0.000 0.493 236 I N 1.734 122.289 120.570 -0.026 0.000 3.877 236 I HA 0.503 4.605 4.170 -0.113 0.000 0.332 236 I C 0.385 176.467 176.117 -0.058 0.000 1.525 236 I CA -0.883 60.403 61.300 -0.023 0.000 1.146 236 I CB 0.033 38.023 38.000 -0.016 0.000 1.137 236 I HN 0.363 nan 8.210 nan 0.000 0.424 237 R N 1.453 121.874 120.500 -0.131 0.000 2.570 237 R HA 0.043 4.315 4.340 -0.113 0.000 0.277 237 R C -0.253 175.878 176.300 -0.281 0.000 1.039 237 R CA 0.844 56.721 56.100 -0.371 0.000 1.065 237 R CB -0.410 29.555 30.300 -0.557 0.000 0.964 237 R HN 0.456 nan 8.270 nan 0.000 0.428 238 Y N 0.975 121.288 120.300 0.022 0.000 4.936 238 Y HA -0.329 4.154 4.550 -0.112 0.000 0.260 238 Y C 0.664 176.575 175.900 0.018 0.000 0.928 238 Y CA 0.658 58.771 58.100 0.020 0.000 1.869 238 Y CB -1.622 36.848 38.460 0.018 0.000 1.344 238 Y HN 0.512 nan 8.280 nan 0.000 0.521 239 L N -0.574 120.708 121.223 0.098 0.000 2.575 239 L HA 0.262 4.534 4.340 -0.113 0.000 0.228 239 L C 0.841 177.742 176.870 0.052 0.000 1.075 239 L CA 0.546 55.426 54.840 0.067 0.000 0.867 239 L CB 0.713 42.794 42.059 0.036 0.000 1.097 239 L HN 0.132 nan 8.230 nan 0.000 0.485 240 V N -4.882 115.058 119.914 0.044 0.000 3.130 240 V HA 0.630 4.682 4.120 -0.113 0.000 0.310 240 V C -2.832 173.287 176.094 0.043 0.000 1.158 240 V CA -2.512 59.818 62.300 0.051 0.000 1.029 240 V CB 1.442 33.296 31.823 0.051 0.000 1.057 240 V HN -0.183 nan 8.190 nan 0.000 0.436 241 P HA 0.243 nan 4.420 nan 0.000 0.271 241 P C 0.123 177.437 177.300 0.023 0.000 1.216 241 P CA 0.105 63.227 63.100 0.036 0.000 0.771 241 P CB 0.457 32.172 31.700 0.025 0.000 0.864 242 D N 1.944 122.352 120.400 0.014 0.000 2.200 242 D HA -0.196 4.376 4.640 -0.113 0.000 0.192 242 D C 1.805 178.121 176.300 0.026 0.000 1.008 242 D CA 1.565 55.566 54.000 0.002 0.000 0.872 242 D CB -0.221 40.583 40.800 0.007 0.000 0.923 242 D HN 0.386 nan 8.370 nan 0.000 0.447 243 L N 0.338 121.580 121.223 0.031 0.000 2.083 243 L HA -0.150 4.122 4.340 -0.113 0.000 0.209 243 L C 2.628 179.542 176.870 0.073 0.000 1.083 243 L CA 0.580 55.447 54.840 0.045 0.000 0.752 243 L CB -0.334 41.736 42.059 0.017 0.000 0.899 243 L HN -0.038 nan 8.230 nan 0.000 0.433 244 V N -0.383 119.564 119.914 0.055 0.000 2.358 244 V HA -0.311 3.741 4.120 -0.113 0.000 0.246 244 V C 2.465 178.642 176.094 0.138 0.000 1.047 244 V CA 1.859 64.211 62.300 0.086 0.000 1.035 244 V CB -0.535 31.325 31.823 0.063 0.000 0.658 244 V HN 0.534 nan 8.190 nan 0.000 0.452 245 Q N 0.056 119.907 119.800 0.086 0.000 2.061 245 Q HA -0.297 3.975 4.340 -0.113 0.000 0.204 245 Q C 2.223 178.276 176.000 0.088 0.000 0.984 245 Q CA 2.286 58.130 55.803 0.068 0.000 0.846 245 Q CB -0.075 28.669 28.738 0.009 0.000 0.902 245 Q HN 0.711 nan 8.270 nan 0.000 0.421 246 E N -0.663 119.592 120.200 0.093 0.000 2.110 246 E HA -0.206 4.076 4.350 -0.113 0.000 0.193 246 E C 1.651 178.349 176.600 0.164 0.000 0.988 246 E CA 1.365 57.825 56.400 0.100 0.000 0.804 246 E CB -0.224 29.527 29.700 0.086 0.000 0.745 246 E HN 0.439 nan 8.360 nan 0.000 0.458 247 Y N 0.693 121.037 120.300 0.073 0.000 2.163 247 Y HA -0.190 4.277 4.550 -0.137 0.000 0.288 247 Y C 1.892 177.869 175.900 0.128 0.000 1.136 247 Y CA 1.473 59.643 58.100 0.117 0.000 1.147 247 Y CB -0.142 38.345 38.460 0.044 0.000 0.987 247 Y HN -0.023 nan 8.280 nan 0.000 0.509 248 I N 0.331 121.015 120.570 0.190 0.000 2.194 248 I HA -0.358 3.744 4.170 -0.113 0.000 0.246 248 I C 2.235 178.358 176.117 0.011 0.000 1.093 248 I CA 2.000 63.350 61.300 0.082 0.000 1.355 248 I CB -0.349 37.753 38.000 0.170 0.000 1.046 248 I HN 0.354 nan 8.210 nan 0.000 0.413 249 E N 0.384 120.604 120.200 0.033 0.000 2.047 249 E HA -0.260 4.022 4.350 -0.113 0.000 0.191 249 E C 2.165 178.743 176.600 -0.037 0.000 0.987 249 E CA 0.959 57.361 56.400 0.002 0.000 0.799 249 E CB -0.124 29.582 29.700 0.010 0.000 0.752 249 E HN 0.349 nan 8.360 nan 0.000 0.449 250 K N 0.581 120.961 120.400 -0.033 0.000 2.063 250 K HA -0.176 4.076 4.320 -0.113 0.000 0.208 250 K C 1.438 177.860 176.600 -0.296 0.000 1.048 250 K CA 1.369 57.579 56.287 -0.128 0.000 0.928 250 K CB -0.006 32.441 32.500 -0.088 0.000 0.713 250 K HN 0.330 nan 8.250 nan 0.000 0.442 251 H N -0.319 118.570 119.070 -0.302 0.000 2.549 251 H HA 0.117 4.608 4.556 -0.109 0.000 0.279 251 H C -0.180 175.006 175.328 -0.236 0.000 1.018 251 H CA -0.246 55.629 56.048 -0.288 0.000 1.175 251 H CB 0.282 29.769 29.762 -0.458 0.000 1.485 251 H HN 0.247 nan 8.280 nan 0.000 0.543 252 N N 1.628 120.271 118.700 -0.094 0.000 2.705 252 N HA -0.193 4.479 4.740 -0.113 0.000 0.255 252 N C 1.188 176.618 175.510 -0.132 0.000 1.008 252 N CA 0.157 53.159 53.050 -0.079 0.000 0.742 252 N CB -1.085 37.364 38.487 -0.063 0.000 0.906 252 N HN 0.467 nan 8.380 nan 0.000 0.541 253 L N -1.249 119.848 121.223 -0.210 0.000 2.042 253 L HA -0.157 4.115 4.340 -0.113 0.000 0.210 253 L C 0.480 176.979 176.870 -0.618 0.000 1.076 253 L CA 1.631 56.185 54.840 -0.476 0.000 0.749 253 L CB -0.187 41.505 42.059 -0.611 0.000 0.893 253 L HN 0.270 nan 8.230 nan 0.000 0.432 254 Y N -0.829 119.436 120.300 -0.059 0.000 2.377 254 Y HA 0.404 4.889 4.550 -0.109 0.000 0.339 254 Y C 0.370 176.255 175.900 -0.026 0.000 1.011 254 Y CA -0.594 57.484 58.100 -0.037 0.000 1.093 254 Y CB 1.833 40.279 38.460 -0.024 0.000 1.201 254 Y HN -0.049 nan 8.280 nan 0.000 0.455 255 S N -0.654 115.119 115.700 0.121 0.000 2.672 255 S HA 0.352 4.755 4.470 -0.113 0.000 0.271 255 S C 0.162 174.797 174.600 0.058 0.000 1.171 255 S CA -0.567 57.672 58.200 0.065 0.000 0.817 255 S CB 1.114 64.325 63.200 0.019 0.000 1.150 255 S HN 0.413 nan 8.310 nan 0.000 0.478 256 S N 0.768 116.489 115.700 0.035 0.000 2.368 256 S HA -0.091 4.311 4.470 -0.113 0.000 0.225 256 S C 1.629 176.243 174.600 0.022 0.000 1.030 256 S CA 1.500 59.715 58.200 0.026 0.000 0.999 256 S CB -0.644 62.565 63.200 0.015 0.000 0.844 256 S HN 0.700 nan 8.310 nan 0.000 0.459 257 E N 1.213 121.422 120.200 0.015 0.000 2.023 257 E HA -0.173 4.109 4.350 -0.113 0.000 0.196 257 E C 2.537 179.144 176.600 0.011 0.000 1.003 257 E CA 1.629 58.034 56.400 0.008 0.000 0.809 257 E CB -0.293 29.407 29.700 0.001 0.000 0.755 257 E HN 0.636 nan 8.360 nan 0.000 0.449 258 S N 0.906 116.614 115.700 0.012 0.000 2.387 258 S HA -0.226 4.176 4.470 -0.113 0.000 0.230 258 S C 1.903 176.532 174.600 0.049 0.000 1.035 258 S CA 1.540 59.749 58.200 0.014 0.000 1.014 258 S CB -0.188 63.003 63.200 -0.015 0.000 0.836 258 S HN 0.092 nan 8.310 nan 0.000 0.466 259 E N 1.621 121.858 120.200 0.060 0.000 2.204 259 E HA -0.076 4.206 4.350 -0.113 0.000 0.195 259 E C 1.324 177.939 176.600 0.025 0.000 0.990 259 E CA 1.217 57.649 56.400 0.053 0.000 0.821 259 E CB -0.420 29.308 29.700 0.047 0.000 0.750 259 E HN 0.593 nan 8.360 nan 0.000 0.477 260 D N -0.056 120.353 120.400 0.016 0.000 2.347 260 D HA -0.036 4.536 4.640 -0.113 0.000 0.215 260 D C 0.069 176.369 176.300 -0.001 0.000 0.976 260 D CA 0.170 54.172 54.000 0.004 0.000 0.884 260 D CB -0.001 40.799 40.800 0.001 0.000 0.915 260 D HN 0.129 nan 8.370 nan 0.000 0.526 261 R N 1.794 122.297 120.500 0.005 0.000 2.523 261 R HA -0.071 4.201 4.340 -0.113 0.000 0.281 261 R C 0.535 176.827 176.300 -0.014 0.000 0.969 261 R CA 0.246 56.345 56.100 -0.001 0.000 1.093 261 R CB 0.034 30.339 30.300 0.008 0.000 0.917 261 R HN 0.068 nan 8.270 nan 0.000 0.408 262 N N -1.190 117.497 118.700 -0.022 0.000 2.741 262 N HA -0.199 4.473 4.740 -0.113 0.000 0.251 262 N C -0.531 174.952 175.510 -0.046 0.000 1.112 262 N CA 1.258 54.284 53.050 -0.041 0.000 0.750 262 N CB -1.300 37.151 38.487 -0.060 0.000 1.119 262 N HN 0.775 nan 8.380 nan 0.000 0.561 263 A N -0.066 122.735 122.820 -0.032 0.000 2.540 263 A HA 0.458 4.710 4.320 -0.113 0.000 0.239 263 A C 1.737 179.298 177.584 -0.037 0.000 1.061 263 A CA 1.322 53.340 52.037 -0.031 0.000 0.758 263 A CB -0.189 18.799 19.000 -0.021 0.000 0.991 263 A HN 1.268 nan 8.150 nan 0.000 0.502 264 G N 1.115 109.890 108.800 -0.042 0.000 2.377 264 G HA2 -0.252 3.640 3.960 -0.113 0.000 0.250 264 G HA3 -0.252 3.640 3.960 -0.113 0.000 0.250 264 G C 0.488 175.355 174.900 -0.055 0.000 1.039 264 G CA 0.355 45.430 45.100 -0.042 0.000 0.625 264 G HN 1.550 nan 8.290 nan 0.000 0.526 265 V N 2.158 122.033 119.914 -0.064 0.000 2.843 265 V HA 0.387 4.439 4.120 -0.113 0.000 0.305 265 V C 1.177 177.206 176.094 -0.109 0.000 1.065 265 V CA 0.138 62.390 62.300 -0.079 0.000 1.116 265 V CB 1.343 33.117 31.823 -0.082 0.000 0.968 265 V HN 0.359 nan 8.190 nan 0.000 0.487 266 I N 3.973 124.474 120.570 -0.115 0.000 2.325 266 I HA 0.199 4.301 4.170 -0.113 0.000 0.291 266 I C 0.061 176.050 176.117 -0.214 0.000 1.019 266 I CA -0.545 60.669 61.300 -0.142 0.000 1.302 266 I CB 1.146 39.080 38.000 -0.110 0.000 1.401 266 I HN 0.443 nan 8.210 nan 0.000 0.485 267 L N 6.579 127.627 121.223 -0.291 0.000 2.640 267 L HA -0.097 4.175 4.340 -0.113 0.000 0.280 267 L C 1.572 178.155 176.870 -0.477 0.000 1.229 267 L CA 0.822 55.373 54.840 -0.481 0.000 0.919 267 L CB 0.645 42.376 42.059 -0.547 0.000 1.168 267 L HN 0.848 nan 8.230 nan 0.000 0.496 268 A N 6.468 128.954 122.820 -0.556 0.000 1.909 268 A HA -0.234 4.018 4.320 -0.113 0.000 0.221 268 A C -0.451 176.840 177.584 -0.489 0.000 1.223 268 A CA 2.344 54.106 52.037 -0.459 0.000 0.658 268 A CB -2.184 16.540 19.000 -0.460 0.000 0.831 268 A HN 0.864 nan 8.150 nan 0.000 0.462 269 P HA -0.150 nan 4.420 nan 0.000 0.216 269 P C 1.476 178.632 177.300 -0.239 0.000 1.153 269 P CA 1.106 63.863 63.100 -0.571 0.000 0.858 269 P CB -0.172 31.127 31.700 -0.669 0.000 0.789 270 L N -1.179 119.893 121.223 -0.252 0.000 2.044 270 L HA -0.170 4.102 4.340 -0.113 0.000 0.205 270 L C 2.755 179.564 176.870 -0.102 0.000 1.075 270 L CA 1.344 56.099 54.840 -0.142 0.000 0.747 270 L CB -1.025 40.946 42.059 -0.147 0.000 0.903 270 L HN -0.046 nan 8.230 nan 0.000 0.435 271 Q N 0.675 120.400 119.800 -0.126 0.000 2.135 271 Q HA -0.245 4.027 4.340 -0.113 0.000 0.204 271 Q C 2.223 178.200 176.000 -0.038 0.000 0.981 271 Q CA 1.772 57.528 55.803 -0.079 0.000 0.856 271 Q CB -0.154 28.531 28.738 -0.088 0.000 0.902 271 Q HN 0.258 nan 8.270 nan 0.000 0.425 272 R N -0.611 119.873 120.500 -0.027 0.000 2.075 272 R HA 0.019 4.291 4.340 -0.113 0.000 0.226 272 R C 0.940 177.259 176.300 0.030 0.000 1.114 272 R CA 1.302 57.418 56.100 0.028 0.000 0.972 272 R CB 0.001 30.359 30.300 0.096 0.000 0.869 272 R HN 0.302 nan 8.270 nan 0.000 0.437 273 N N -0.142 118.570 118.700 0.020 0.000 2.449 273 N HA -0.011 4.661 4.740 -0.113 0.000 0.191 273 N C 0.051 175.571 175.510 0.017 0.000 1.161 273 N CA 0.584 53.651 53.050 0.030 0.000 0.863 273 N CB 0.934 39.443 38.487 0.037 0.000 0.980 273 N HN 0.242 nan 8.380 nan 0.000 0.458 274 T N -0.404 114.153 114.554 0.004 0.000 2.977 274 T HA 0.525 4.807 4.350 -0.113 0.000 0.152 274 T C 0.018 174.718 174.700 0.000 0.000 0.867 274 T CA 0.693 62.792 62.100 -0.000 0.000 0.917 274 T CB -0.174 68.686 68.868 -0.013 0.000 2.051 274 T HN 0.224 nan 8.240 nan 0.000 0.350 275 A N 0.000 122.815 122.820 -0.008 0.000 2.254 275 A HA 0.000 4.252 4.320 -0.113 0.000 0.244 275 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 275 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486