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_E DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAVPKVKLLC 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 0.000 176.564 176.600 -0.060 0.000 0.988 6 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 6 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 7 T N 2.607 117.118 114.554 -0.073 0.000 2.780 7 T HA 0.137 4.487 4.350 -0.000 0.000 0.294 7 T C -0.187 174.600 174.700 0.145 0.000 0.949 7 T CA -0.410 61.721 62.100 0.053 0.000 1.074 7 T CB 0.702 69.643 68.868 0.121 0.000 0.910 7 T HN 0.312 nan 8.240 nan 0.000 0.501 8 E N 2.018 122.280 120.200 0.102 0.000 2.338 8 E HA 0.364 4.714 4.350 -0.000 0.000 0.272 8 E C -0.580 176.094 176.600 0.125 0.000 1.029 8 E CA -0.335 56.124 56.400 0.098 0.000 0.872 8 E CB 1.091 30.830 29.700 0.065 0.000 1.015 8 E HN 0.247 nan 8.360 nan 0.000 0.417 9 V N 3.057 123.040 119.914 0.115 0.000 2.823 9 V HA 0.337 4.457 4.120 -0.000 0.000 0.312 9 V C -0.406 175.756 176.094 0.113 0.000 1.072 9 V CA -0.846 61.514 62.300 0.100 0.000 0.937 9 V CB 2.334 34.179 31.823 0.036 0.000 1.013 9 V HN 0.376 nan 8.190 nan 0.000 0.430 10 V N 4.888 124.875 119.914 0.122 0.000 2.444 10 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 10 V C -0.418 175.767 176.094 0.152 0.000 1.022 10 V CA -0.471 61.922 62.300 0.155 0.000 0.850 10 V CB 1.702 33.604 31.823 0.131 0.000 0.992 10 V HN 0.620 nan 8.190 nan 0.000 0.426 11 L N 5.847 127.199 121.223 0.215 0.000 2.276 11 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 11 L C -0.569 176.408 176.870 0.178 0.000 1.061 11 L CA -0.468 54.473 54.840 0.168 0.000 0.807 11 L CB 1.292 43.470 42.059 0.197 0.000 1.177 11 L HN 0.456 nan 8.230 nan 0.000 0.429 12 L N 3.954 125.226 121.223 0.081 0.000 2.349 12 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 12 L C -0.372 176.538 176.870 0.067 0.000 0.996 12 L CA -0.171 54.703 54.840 0.057 0.000 0.825 12 L CB 1.566 43.610 42.059 -0.025 0.000 1.243 12 L HN 0.635 nan 8.230 nan 0.000 0.412 13 A N 4.977 127.894 122.820 0.162 0.000 2.273 13 A HA 0.665 4.985 4.320 -0.000 0.000 0.315 13 A C -0.492 177.290 177.584 0.330 0.000 1.256 13 A CA -0.457 51.714 52.037 0.223 0.000 0.851 13 A CB 0.365 19.573 19.000 0.347 0.000 1.172 13 A HN 0.791 nan 8.150 nan 0.000 0.508 14 C N 1.553 121.010 119.300 0.262 0.000 2.364 14 C HA 0.998 5.458 4.460 -0.000 0.000 0.356 14 C C 0.967 176.103 174.990 0.243 0.000 1.201 14 C CA 0.692 59.873 59.018 0.271 0.000 2.227 14 C CB 0.833 28.669 27.740 0.161 0.000 2.387 14 C HN 1.394 nan 8.230 nan 0.000 0.546 15 G N 0.935 109.860 108.800 0.208 0.000 2.321 15 G HA2 0.295 4.255 3.960 -0.000 0.000 0.298 15 G HA3 0.295 4.255 3.960 -0.000 0.000 0.298 15 G C 0.176 175.007 174.900 -0.115 0.000 1.385 15 G CA 0.058 45.041 45.100 -0.196 0.000 0.856 15 G HN 0.500 nan 8.290 nan 0.000 0.584 16 S N -0.894 114.683 115.700 -0.205 0.000 2.406 16 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 16 S C 0.848 175.481 174.600 0.056 0.000 1.020 16 S CA 0.989 59.185 58.200 -0.006 0.000 0.965 16 S CB -0.460 62.766 63.200 0.043 0.000 0.798 16 S HN 1.017 nan 8.310 nan 0.000 0.488 17 F N 1.711 121.599 119.950 -0.103 0.000 2.635 17 F HA -0.186 4.341 4.527 -0.000 0.000 0.228 17 F C 0.342 176.098 175.800 -0.074 0.000 1.029 17 F CA 0.041 57.900 58.000 -0.234 0.000 0.907 17 F CB -1.689 37.171 39.000 -0.232 0.000 0.893 17 F HN 0.155 nan 8.300 nan 0.000 0.845 18 N N 1.905 120.629 118.700 0.041 0.000 2.765 18 N HA 0.349 5.089 4.740 -0.000 0.000 0.277 18 N C -2.748 172.749 175.510 -0.021 0.000 1.750 18 N CA -1.889 51.233 53.050 0.120 0.000 0.827 18 N CB 1.279 39.845 38.487 0.132 0.000 1.200 18 N HN 0.074 nan 8.380 nan 0.000 0.494 19 P HA 0.308 nan 4.420 nan 0.000 0.284 19 P C -0.018 177.327 177.300 0.075 0.000 1.287 19 P CA -0.716 62.441 63.100 0.096 0.000 0.824 19 P CB 1.807 33.582 31.700 0.125 0.000 1.180 20 I N 0.628 121.250 120.570 0.086 0.000 2.696 20 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 20 I C 0.236 176.477 176.117 0.206 0.000 1.129 20 I CA 0.549 61.907 61.300 0.098 0.000 1.410 20 I CB 0.815 38.854 38.000 0.065 0.000 1.399 20 I HN 0.530 nan 8.210 nan 0.000 0.579 21 T N 2.040 116.842 114.554 0.414 0.000 2.865 21 T HA 0.330 4.680 4.350 -0.000 0.000 0.294 21 T C 0.712 175.532 174.700 0.200 0.000 1.119 21 T CA -0.849 61.391 62.100 0.233 0.000 1.007 21 T CB 1.242 70.209 68.868 0.164 0.000 1.225 21 T HN 0.589 nan 8.240 nan 0.000 0.515 22 N N 0.214 118.983 118.700 0.115 0.000 2.258 22 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 22 N C 1.644 177.210 175.510 0.093 0.000 1.012 22 N CA 1.155 54.264 53.050 0.098 0.000 0.870 22 N CB -0.525 38.011 38.487 0.081 0.000 0.977 22 N HN 0.590 nan 8.380 nan 0.000 0.434 23 M N 0.229 119.855 119.600 0.044 0.000 2.132 23 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 23 M C 1.283 177.575 176.300 -0.014 0.000 1.065 23 M CA 1.660 56.940 55.300 -0.034 0.000 1.122 23 M CB -0.545 31.967 32.600 -0.147 0.000 1.365 23 M HN 0.200 nan 8.290 nan 0.000 0.411 24 H N 0.078 119.221 119.070 0.123 0.000 2.387 24 H HA -0.062 4.494 4.556 0.000 0.000 0.299 24 H C 2.083 177.585 175.328 0.290 0.000 1.090 24 H CA 1.840 58.018 56.048 0.216 0.000 1.332 24 H CB -0.206 29.760 29.762 0.341 0.000 1.386 24 H HN 0.339 nan 8.280 nan 0.000 0.516 25 L N -0.112 121.305 121.223 0.324 0.000 2.056 25 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 25 L C 2.580 179.601 176.870 0.252 0.000 1.078 25 L CA 1.084 56.064 54.840 0.235 0.000 0.749 25 L CB -0.212 41.913 42.059 0.111 0.000 0.901 25 L HN 0.138 nan 8.230 nan 0.000 0.433 26 R N 0.521 121.131 120.500 0.183 0.000 2.120 26 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 26 R C 2.038 178.436 176.300 0.163 0.000 1.123 26 R CA 1.412 57.603 56.100 0.153 0.000 0.975 26 R CB -0.642 29.712 30.300 0.090 0.000 0.866 26 R HN 0.116 nan 8.270 nan 0.000 0.446 27 L N -0.461 120.850 121.223 0.147 0.000 2.079 27 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 27 L C 1.856 178.766 176.870 0.067 0.000 1.081 27 L CA 1.700 56.575 54.840 0.058 0.000 0.752 27 L CB -0.573 41.486 42.059 -0.001 0.000 0.896 27 L HN 0.167 nan 8.230 nan 0.000 0.433 28 F N -0.515 119.519 119.950 0.141 0.000 2.163 28 F HA -0.141 4.387 4.527 0.000 0.000 0.297 28 F C 2.491 178.541 175.800 0.417 0.000 1.094 28 F CA 1.070 59.213 58.000 0.239 0.000 1.290 28 F CB -0.352 38.665 39.000 0.028 0.000 1.017 28 F HN 0.066 nan 8.300 nan 0.000 0.483 29 E N 0.358 120.877 120.200 0.532 0.000 2.058 29 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 29 E C 2.520 179.272 176.600 0.254 0.000 0.997 29 E CA 0.937 57.588 56.400 0.419 0.000 0.801 29 E CB -0.834 29.045 29.700 0.298 0.000 0.746 29 E HN 0.395 nan 8.360 nan 0.000 0.450 30 L N 0.373 121.709 121.223 0.190 0.000 2.017 30 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 30 L C 2.463 179.411 176.870 0.131 0.000 1.073 30 L CA 1.350 56.266 54.840 0.126 0.000 0.745 30 L CB -0.444 41.652 42.059 0.061 0.000 0.894 30 L HN 0.090 nan 8.230 nan 0.000 0.432 31 A N -0.048 122.840 122.820 0.113 0.000 1.902 31 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 31 A C 2.333 180.003 177.584 0.144 0.000 1.181 31 A CA 2.054 54.152 52.037 0.103 0.000 0.623 31 A CB -0.471 18.544 19.000 0.025 0.000 0.818 31 A HN 0.415 nan 8.150 nan 0.000 0.443 32 K N -0.487 119.999 120.400 0.144 0.000 2.026 32 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 32 K C 1.401 177.989 176.600 -0.021 0.000 1.048 32 K CA 1.809 58.088 56.287 -0.013 0.000 0.929 32 K CB -0.297 32.034 32.500 -0.282 0.000 0.713 32 K HN 0.308 nan 8.250 nan 0.000 0.439 33 D N -0.180 120.241 120.400 0.034 0.000 2.123 33 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 33 D C 1.721 178.053 176.300 0.054 0.000 0.992 33 D CA 1.194 55.214 54.000 0.034 0.000 0.833 33 D CB -0.393 40.453 40.800 0.076 0.000 0.954 33 D HN 0.337 nan 8.370 nan 0.000 0.455 34 Y N 0.775 121.073 120.300 -0.004 0.000 2.114 34 Y HA -0.232 4.317 4.550 -0.000 0.000 0.284 34 Y C 2.223 178.105 175.900 -0.029 0.000 1.143 34 Y CA 1.577 59.673 58.100 -0.006 0.000 1.135 34 Y CB -0.204 38.251 38.460 -0.009 0.000 0.980 34 Y HN -0.164 nan 8.280 nan 0.000 0.499 35 M N 0.597 120.194 119.600 -0.004 0.000 2.080 35 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 35 M C 1.769 178.023 176.300 -0.075 0.000 1.068 35 M CA 1.549 56.778 55.300 -0.118 0.000 1.109 35 M CB -1.464 31.080 32.600 -0.094 0.000 1.342 35 M HN 0.366 nan 8.290 nan 0.000 0.405 36 N N 0.339 119.000 118.700 -0.065 0.000 2.188 36 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 36 N C 1.774 177.234 175.510 -0.084 0.000 1.018 36 N CA 1.530 54.546 53.050 -0.057 0.000 0.858 36 N CB -0.735 37.706 38.487 -0.078 0.000 0.989 36 N HN 0.481 nan 8.380 nan 0.000 0.426 37 G N -0.041 108.686 108.800 -0.121 0.000 2.559 37 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 37 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 37 G C 1.472 176.270 174.900 -0.170 0.000 1.126 37 G CA 1.408 46.432 45.100 -0.127 0.000 0.778 37 G HN 0.485 nan 8.290 nan 0.000 0.543 38 T N -2.614 111.802 114.554 -0.231 0.000 3.035 38 T HA 0.281 4.631 4.350 -0.000 0.000 0.268 38 T C 2.095 176.719 174.700 -0.127 0.000 1.109 38 T CA 1.030 63.006 62.100 -0.206 0.000 1.119 38 T CB -0.176 68.581 68.868 -0.186 0.000 0.900 38 T HN 1.222 nan 8.240 nan 0.000 0.503 39 G N 1.766 110.503 108.800 -0.106 0.000 2.168 39 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 39 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 39 G C 0.954 175.775 174.900 -0.133 0.000 0.977 39 G CA 0.447 45.490 45.100 -0.096 0.000 0.659 39 G HN 0.592 nan 8.290 nan 0.000 0.533 40 R N -1.566 118.817 120.500 -0.195 0.000 2.404 40 R HA 0.366 4.706 4.340 -0.000 0.000 0.237 40 R C 0.039 175.998 176.300 -0.569 0.000 0.907 40 R CA 0.279 56.138 56.100 -0.403 0.000 1.063 40 R CB 0.623 30.588 30.300 -0.559 0.000 1.134 40 R HN 0.476 nan 8.270 nan 0.000 0.529 41 Y N -1.043 119.205 120.300 -0.086 0.000 2.605 41 Y HA 0.413 4.963 4.550 -0.000 0.000 0.343 41 Y C -0.092 175.767 175.900 -0.067 0.000 1.036 41 Y CA -1.016 57.044 58.100 -0.067 0.000 1.065 41 Y CB 2.379 40.795 38.460 -0.073 0.000 1.288 41 Y HN -0.338 nan 8.280 nan 0.000 0.481 42 T N 1.615 116.253 114.554 0.140 0.000 2.965 42 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 42 T C -1.229 173.496 174.700 0.041 0.000 0.991 42 T CA -0.622 61.505 62.100 0.044 0.000 1.001 42 T CB 0.756 69.634 68.868 0.017 0.000 0.984 42 T HN 0.328 nan 8.240 nan 0.000 0.446 43 V N 4.892 124.796 119.914 -0.016 0.000 2.405 43 V HA 0.108 4.228 4.120 -0.000 0.000 0.264 43 V C 1.595 177.676 176.094 -0.022 0.000 1.048 43 V CA -0.004 62.285 62.300 -0.018 0.000 0.966 43 V CB 0.668 32.427 31.823 -0.106 0.000 1.015 43 V HN 0.864 nan 8.190 nan 0.000 0.477 44 V N 1.827 121.783 119.914 0.070 0.000 3.125 44 V HA 0.392 4.512 4.120 -0.000 0.000 0.249 44 V C 0.661 176.876 176.094 0.201 0.000 1.113 44 V CA 0.721 63.076 62.300 0.092 0.000 1.106 44 V CB -0.140 31.731 31.823 0.081 0.000 0.768 44 V HN 0.716 nan 8.190 nan 0.000 0.468 45 K N -0.534 120.043 120.400 0.295 0.000 2.556 45 K HA 0.634 4.954 4.320 -0.000 0.000 0.274 45 K C -1.011 175.870 176.600 0.469 0.000 0.966 45 K CA -0.129 56.387 56.287 0.382 0.000 0.865 45 K CB 2.327 34.943 32.500 0.194 0.000 1.444 45 K HN 0.353 nan 8.250 nan 0.000 0.433 46 G N 2.417 111.381 108.800 0.273 0.000 2.590 46 G HA2 0.648 4.608 3.960 -0.000 0.000 0.310 46 G HA3 0.648 4.608 3.960 -0.000 0.000 0.310 46 G C -1.080 173.757 174.900 -0.105 0.000 1.347 46 G CA -0.543 44.633 45.100 0.127 0.000 0.963 46 G HN 0.412 nan 8.290 nan 0.000 0.494 47 I N 2.338 122.944 120.570 0.061 0.000 2.436 47 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 47 I C -0.449 175.648 176.117 -0.033 0.000 1.010 47 I CA -0.730 60.514 61.300 -0.092 0.000 1.098 47 I CB 2.328 40.235 38.000 -0.156 0.000 1.266 47 I HN 0.207 nan 8.210 nan 0.000 0.434 48 I N 4.717 125.158 120.570 -0.214 0.000 2.321 48 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 48 I C 0.079 176.030 176.117 -0.277 0.000 0.998 48 I CA -0.128 60.994 61.300 -0.297 0.000 1.227 48 I CB 1.702 39.349 38.000 -0.589 0.000 1.368 48 I HN 0.474 nan 8.210 nan 0.000 0.466 49 S N 8.377 123.978 115.700 -0.165 0.000 2.653 49 S HA 0.490 4.960 4.470 -0.000 0.000 0.272 49 S C -2.601 172.031 174.600 0.053 0.000 1.221 49 S CA -1.493 56.684 58.200 -0.038 0.000 1.149 49 S CB 0.835 64.069 63.200 0.057 0.000 1.029 49 S HN 0.209 nan 8.310 nan 0.000 0.481 50 P HA 0.086 nan 4.420 nan 0.000 0.271 50 P C -0.145 177.221 177.300 0.109 0.000 1.216 50 P CA -0.297 62.894 63.100 0.152 0.000 0.771 50 P CB 0.736 32.472 31.700 0.059 0.000 0.864 51 V N 3.902 123.885 119.914 0.115 0.000 2.963 51 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 51 V C 0.885 177.022 176.094 0.072 0.000 1.077 51 V CA 0.422 62.747 62.300 0.042 0.000 1.124 51 V CB 0.459 32.220 31.823 -0.103 0.000 0.987 51 V HN 0.719 nan 8.190 nan 0.000 0.487 52 G N 3.227 112.070 108.800 0.071 0.000 2.572 52 G HA2 0.180 4.140 3.960 -0.000 0.000 0.261 52 G HA3 0.180 4.140 3.960 -0.000 0.000 0.261 52 G C 0.431 175.411 174.900 0.132 0.000 1.197 52 G CA -0.114 45.023 45.100 0.062 0.000 0.870 52 G HN 0.813 nan 8.290 nan 0.000 0.548 53 D N 0.831 121.287 120.400 0.094 0.000 2.311 53 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 53 D C 2.382 178.751 176.300 0.115 0.000 0.972 53 D CA 1.149 55.209 54.000 0.100 0.000 0.887 53 D CB -0.023 40.815 40.800 0.064 0.000 0.915 53 D HN 0.402 nan 8.370 nan 0.000 0.497 54 A N -0.018 122.885 122.820 0.138 0.000 2.239 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.209 54 A C 1.760 179.470 177.584 0.210 0.000 1.171 54 A CA 0.229 52.356 52.037 0.151 0.000 0.768 54 A CB -0.612 18.483 19.000 0.158 0.000 0.790 54 A HN 0.190 nan 8.150 nan 0.000 0.478 55 Y N 0.440 120.774 120.300 0.057 0.000 2.242 55 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 55 Y C 0.815 176.607 175.900 -0.181 0.000 1.137 55 Y CA 1.709 59.729 58.100 -0.133 0.000 1.181 55 Y CB 0.191 38.620 38.460 -0.052 0.000 0.989 55 Y HN 0.389 nan 8.280 nan 0.000 0.527 56 K N 0.596 120.957 120.400 -0.065 0.000 3.230 56 K HA -0.253 4.067 4.320 -0.000 0.000 0.285 56 K C -0.029 176.420 176.600 -0.251 0.000 1.196 56 K CA 0.862 57.063 56.287 -0.142 0.000 0.838 56 K CB -1.794 30.619 32.500 -0.143 0.000 1.262 56 K HN 0.485 nan 8.250 nan 0.000 0.492 57 K N 2.139 122.354 120.400 -0.308 0.000 2.298 57 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 57 K C 0.327 176.844 176.600 -0.139 0.000 1.032 57 K CA -0.230 55.861 56.287 -0.325 0.000 0.958 57 K CB 0.616 32.920 32.500 -0.327 0.000 0.978 57 K HN 0.104 nan 8.250 nan 0.000 0.472 58 K N 2.311 122.634 120.400 -0.128 0.000 2.524 58 K HA -0.087 4.233 4.320 -0.000 0.000 0.279 58 K C 0.672 177.256 176.600 -0.027 0.000 0.993 58 K CA 1.450 57.697 56.287 -0.068 0.000 1.030 58 K CB 0.008 32.469 32.500 -0.065 0.000 0.891 58 K HN 0.843 nan 8.250 nan 0.000 0.488 59 G N 2.890 111.692 108.800 0.002 0.000 2.184 59 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 59 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 59 G C -0.131 174.818 174.900 0.082 0.000 0.975 59 G CA 0.305 45.431 45.100 0.044 0.000 0.642 59 G HN 0.574 nan 8.290 nan 0.000 0.536 60 L N 2.742 124.000 121.223 0.058 0.000 2.485 60 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 60 L C 1.214 178.127 176.870 0.073 0.000 1.124 60 L CA -0.672 54.221 54.840 0.088 0.000 0.888 60 L CB -0.206 41.904 42.059 0.085 0.000 1.217 60 L HN 0.378 nan 8.230 nan 0.000 0.464 61 I N 3.651 124.270 120.570 0.083 0.000 3.269 61 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 61 I C -1.964 174.150 176.117 -0.005 0.000 1.152 61 I CA -2.124 59.175 61.300 -0.001 0.000 1.263 61 I CB -0.314 37.604 38.000 -0.136 0.000 1.439 61 I HN 0.448 nan 8.210 nan 0.000 0.637 62 P HA -0.065 nan 4.420 nan 0.000 0.260 62 P C 0.278 177.500 177.300 -0.129 0.000 1.172 62 P CA 0.506 63.549 63.100 -0.094 0.000 0.760 62 P CB 0.793 32.346 31.700 -0.244 0.000 0.773 63 A N 4.608 127.417 122.820 -0.018 0.000 1.997 63 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 63 A C 1.869 179.444 177.584 -0.016 0.000 1.172 63 A CA 2.094 54.135 52.037 0.007 0.000 0.645 63 A CB -1.770 17.254 19.000 0.040 0.000 0.813 63 A HN 0.747 nan 8.150 nan 0.000 0.454 64 Y N -1.644 118.610 120.300 -0.076 0.000 2.224 64 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 64 Y C 2.211 178.036 175.900 -0.124 0.000 1.146 64 Y CA 1.562 59.584 58.100 -0.130 0.000 1.182 64 Y CB -0.843 37.503 38.460 -0.190 0.000 0.983 64 Y HN 0.405 nan 8.280 nan 0.000 0.524 65 H N 1.105 119.852 119.070 -0.538 0.000 2.357 65 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 65 H C 2.189 177.394 175.328 -0.204 0.000 1.082 65 H CA 1.765 57.610 56.048 -0.338 0.000 1.342 65 H CB -0.103 29.425 29.762 -0.391 0.000 1.389 65 H HN 0.433 nan 8.280 nan 0.000 0.511 66 R N 0.061 120.553 120.500 -0.012 0.000 2.083 66 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 66 R C 2.493 178.756 176.300 -0.061 0.000 1.137 66 R CA 1.252 57.356 56.100 0.005 0.000 0.951 66 R CB -0.435 29.902 30.300 0.062 0.000 0.851 66 R HN 0.062 nan 8.270 nan 0.000 0.434 67 V N 1.576 121.451 119.914 -0.064 0.000 2.332 67 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 67 V C 2.283 178.292 176.094 -0.141 0.000 1.055 67 V CA 1.796 64.039 62.300 -0.094 0.000 1.038 67 V CB -0.396 31.398 31.823 -0.049 0.000 0.651 67 V HN 0.277 nan 8.190 nan 0.000 0.450 68 I N -0.768 119.706 120.570 -0.160 0.000 2.226 68 I HA -0.312 3.857 4.170 -0.000 0.000 0.245 68 I C 2.508 178.400 176.117 -0.376 0.000 1.100 68 I CA 1.821 62.965 61.300 -0.260 0.000 1.374 68 I CB -0.318 37.501 38.000 -0.301 0.000 1.057 68 I HN 0.280 nan 8.210 nan 0.000 0.413 69 M N 0.223 119.572 119.600 -0.419 0.000 2.117 69 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 69 M C 2.583 178.759 176.300 -0.206 0.000 1.065 69 M CA 1.914 57.017 55.300 -0.329 0.000 1.114 69 M CB -0.570 31.917 32.600 -0.189 0.000 1.361 69 M HN 0.317 nan 8.290 nan 0.000 0.408 70 A N 0.521 123.222 122.820 -0.199 0.000 1.902 70 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 70 A C 1.927 179.379 177.584 -0.219 0.000 1.181 70 A CA 1.849 53.748 52.037 -0.230 0.000 0.623 70 A CB -0.689 18.129 19.000 -0.304 0.000 0.818 70 A HN 0.542 nan 8.150 nan 0.000 0.443 71 E N -0.169 119.913 120.200 -0.197 0.000 2.051 71 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 71 E C 1.967 178.481 176.600 -0.144 0.000 0.991 71 E CA 1.254 57.555 56.400 -0.164 0.000 0.799 71 E CB -0.317 29.303 29.700 -0.133 0.000 0.748 71 E HN 0.637 nan 8.360 nan 0.000 0.449 72 L N 0.602 121.735 121.223 -0.150 0.000 2.046 72 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 72 L C 2.601 179.415 176.870 -0.093 0.000 1.077 72 L CA 0.970 55.746 54.840 -0.107 0.000 0.747 72 L CB -0.519 41.473 42.059 -0.111 0.000 0.896 72 L HN 0.146 nan 8.230 nan 0.000 0.432 73 A N 0.031 122.784 122.820 -0.112 0.000 1.933 73 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 73 A C 2.230 179.742 177.584 -0.120 0.000 1.175 73 A CA 2.236 54.216 52.037 -0.094 0.000 0.628 73 A CB -0.777 18.167 19.000 -0.093 0.000 0.814 73 A HN 0.523 nan 8.150 nan 0.000 0.444 74 T N -3.263 111.192 114.554 -0.165 0.000 3.092 74 T HA 0.196 4.546 4.350 -0.000 0.000 0.258 74 T C 1.388 176.000 174.700 -0.146 0.000 1.031 74 T CA 0.596 62.576 62.100 -0.201 0.000 0.925 74 T CB 0.141 68.831 68.868 -0.297 0.000 1.036 74 T HN 0.507 nan 8.240 nan 0.000 0.544 75 K N 2.266 122.603 120.400 -0.105 0.000 2.127 75 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 75 K C 1.221 177.789 176.600 -0.054 0.000 1.047 75 K CA 1.935 58.178 56.287 -0.072 0.000 0.927 75 K CB -0.315 32.156 32.500 -0.050 0.000 0.716 75 K HN 0.540 nan 8.250 nan 0.000 0.450 76 N N 0.120 118.791 118.700 -0.048 0.000 2.270 76 N HA -0.013 4.727 4.740 -0.000 0.000 0.198 76 N C -0.646 174.850 175.510 -0.024 0.000 1.117 76 N CA -0.402 52.634 53.050 -0.023 0.000 0.845 76 N CB 0.861 39.345 38.487 -0.005 0.000 0.980 76 N HN -0.019 nan 8.380 nan 0.000 0.486 77 S N 0.966 116.623 115.700 -0.072 0.000 2.474 77 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 77 S C 1.052 175.629 174.600 -0.038 0.000 1.227 77 S CA -0.676 57.469 58.200 -0.092 0.000 1.050 77 S CB 0.622 63.659 63.200 -0.272 0.000 0.939 77 S HN 0.097 nan 8.310 nan 0.000 0.490 78 K N 4.767 125.215 120.400 0.079 0.000 2.148 78 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 78 K C 1.464 178.177 176.600 0.188 0.000 1.050 78 K CA 1.138 57.503 56.287 0.130 0.000 0.942 78 K CB -0.186 32.418 32.500 0.173 0.000 0.724 78 K HN 0.877 nan 8.250 nan 0.000 0.446 79 W N -0.610 120.671 121.300 -0.033 0.000 2.741 79 W HA 0.428 5.088 4.660 0.000 0.000 0.317 79 W C -0.785 175.692 176.519 -0.070 0.000 1.029 79 W CA -0.396 56.931 57.345 -0.031 0.000 1.511 79 W CB 0.138 29.598 29.460 0.000 0.000 1.025 79 W HN -0.279 nan 8.180 nan 0.000 0.554 80 V N 3.912 123.348 119.914 -0.797 0.000 2.427 80 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 80 V C 0.044 175.820 176.094 -0.531 0.000 1.034 80 V CA -0.317 61.429 62.300 -0.924 0.000 0.893 80 V CB 1.338 32.315 31.823 -1.409 0.000 0.982 80 V HN 0.162 nan 8.190 nan 0.000 0.452 81 E N 3.633 123.586 120.200 -0.412 0.000 2.423 81 E HA 0.801 5.151 4.350 -0.000 0.000 0.269 81 E C -1.799 174.635 176.600 -0.276 0.000 0.948 81 E CA -0.930 55.306 56.400 -0.275 0.000 0.802 81 E CB 2.333 31.943 29.700 -0.150 0.000 1.339 81 E HN 0.254 nan 8.360 nan 0.000 0.445 82 V N 0.721 120.513 119.914 -0.203 0.000 2.581 82 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 82 V C -0.693 175.350 176.094 -0.085 0.000 1.041 82 V CA -0.671 61.517 62.300 -0.187 0.000 0.907 82 V CB 1.573 33.281 31.823 -0.193 0.000 0.994 82 V HN 0.734 nan 8.190 nan 0.000 0.442 83 D N 2.258 122.632 120.400 -0.043 0.000 2.549 83 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 83 D C 0.808 177.167 176.300 0.098 0.000 1.153 83 D CA -0.126 53.923 54.000 0.082 0.000 0.861 83 D CB 2.422 43.356 40.800 0.222 0.000 1.207 83 D HN 0.713 nan 8.370 nan 0.000 0.543 84 T N 0.649 115.254 114.554 0.086 0.000 3.148 84 T HA -0.048 4.302 4.350 -0.000 0.000 0.253 84 T C 1.652 176.387 174.700 0.058 0.000 1.134 84 T CA -0.206 61.923 62.100 0.049 0.000 1.051 84 T CB -0.326 68.550 68.868 0.013 0.000 0.959 84 T HN 0.551 nan 8.240 nan 0.000 0.525 85 W N 2.442 123.717 121.300 -0.041 0.000 2.302 85 W HA -0.231 4.429 4.660 -0.000 0.000 0.320 85 W C 2.148 178.572 176.519 -0.159 0.000 1.241 85 W CA 1.924 59.187 57.345 -0.135 0.000 1.264 85 W CB -0.332 28.954 29.460 -0.290 0.000 1.154 85 W HN 0.420 nan 8.180 nan 0.000 0.483 86 E N -0.117 120.046 120.200 -0.060 0.000 2.085 86 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 86 E C 2.267 178.679 176.600 -0.314 0.000 0.994 86 E CA 2.276 58.497 56.400 -0.299 0.000 0.801 86 E CB -0.471 29.256 29.700 0.045 0.000 0.743 86 E HN 0.348 nan 8.360 nan 0.000 0.453 87 S N 0.275 115.883 115.700 -0.154 0.000 2.419 87 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 87 S C 1.954 176.460 174.600 -0.157 0.000 1.016 87 S CA 0.707 58.843 58.200 -0.108 0.000 0.974 87 S CB -0.329 62.847 63.200 -0.039 0.000 0.786 87 S HN 0.308 nan 8.310 nan 0.000 0.492 88 L N 0.628 121.704 121.223 -0.244 0.000 2.492 88 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 88 L C 0.754 177.441 176.870 -0.305 0.000 1.132 88 L CA 0.179 54.875 54.840 -0.239 0.000 0.850 88 L CB -0.285 41.642 42.059 -0.221 0.000 0.966 88 L HN 0.281 nan 8.230 nan 0.000 0.454 89 Q N 0.477 120.011 119.800 -0.442 0.000 2.373 89 Q HA 0.026 4.366 4.340 -0.000 0.000 0.255 89 Q C 0.830 176.699 176.000 -0.218 0.000 0.980 89 Q CA 0.312 55.869 55.803 -0.410 0.000 0.882 89 Q CB 0.914 29.311 28.738 -0.569 0.000 1.249 89 Q HN 0.178 nan 8.270 nan 0.000 0.438 90 K N 0.813 121.120 120.400 -0.155 0.000 2.103 90 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 90 K C 0.152 176.726 176.600 -0.044 0.000 1.052 90 K CA 0.777 57.015 56.287 -0.081 0.000 0.945 90 K CB 0.441 32.906 32.500 -0.059 0.000 0.722 90 K HN 0.473 nan 8.250 nan 0.000 0.443 91 E N 0.029 120.195 120.200 -0.057 0.000 2.204 91 E HA 0.043 4.393 4.350 -0.000 0.000 0.276 91 E C -1.076 175.529 176.600 0.009 0.000 0.974 91 E CA -0.754 55.649 56.400 0.005 0.000 0.815 91 E CB 0.927 30.627 29.700 -0.000 0.000 1.119 91 E HN 0.040 nan 8.360 nan 0.000 0.393 92 W N 2.945 124.221 121.300 -0.040 0.000 2.257 92 W HA 0.029 4.688 4.660 -0.000 0.000 0.337 92 W C -0.206 176.284 176.519 -0.049 0.000 1.321 92 W CA 0.213 57.538 57.345 -0.033 0.000 1.267 92 W CB 0.436 29.917 29.460 0.035 0.000 1.187 92 W HN 0.105 nan 8.180 nan 0.000 0.565 93 K N 4.692 124.409 120.400 -1.139 0.000 2.213 93 K HA 0.204 4.524 4.320 -0.000 0.000 0.270 93 K C -0.526 175.173 176.600 -1.501 0.000 1.002 93 K CA -0.528 55.148 56.287 -1.018 0.000 0.868 93 K CB 0.943 33.128 32.500 -0.525 0.000 1.093 93 K HN 0.427 nan 8.250 nan 0.000 0.454 94 E N 0.571 120.105 120.200 -1.110 0.000 2.437 94 E HA -0.023 4.327 4.350 -0.000 0.000 0.263 94 E C 0.660 177.061 176.600 -0.333 0.000 1.030 94 E CA 0.553 56.516 56.400 -0.729 0.000 0.934 94 E CB 0.462 29.999 29.700 -0.271 0.000 0.943 94 E HN 0.554 nan 8.360 nan 0.000 0.444 95 T N 2.240 116.728 114.554 -0.111 0.000 2.720 95 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 95 T C 1.663 176.377 174.700 0.023 0.000 1.037 95 T CA 0.968 63.096 62.100 0.048 0.000 1.144 95 T CB -0.155 68.888 68.868 0.292 0.000 0.864 95 T HN 0.334 nan 8.240 nan 0.000 0.444 96 L N 1.356 122.607 121.223 0.047 0.000 2.043 96 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 96 L C 2.124 178.945 176.870 -0.082 0.000 1.075 96 L CA 1.856 56.679 54.840 -0.028 0.000 0.752 96 L CB -0.522 41.564 42.059 0.044 0.000 0.891 96 L HN 0.127 nan 8.230 nan 0.000 0.432 97 K N -1.357 119.012 120.400 -0.050 0.000 2.148 97 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 97 K C 1.912 178.528 176.600 0.026 0.000 1.050 97 K CA 1.347 57.627 56.287 -0.012 0.000 0.942 97 K CB -0.206 32.290 32.500 -0.007 0.000 0.724 97 K HN 0.277 nan 8.250 nan 0.000 0.446 98 V N 1.729 121.671 119.914 0.047 0.000 2.358 98 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 98 V C 2.189 178.345 176.094 0.103 0.000 1.047 98 V CA 1.514 63.909 62.300 0.158 0.000 1.035 98 V CB -0.407 31.521 31.823 0.175 0.000 0.658 98 V HN 0.256 nan 8.190 nan 0.000 0.452 99 L N -0.307 120.873 121.223 -0.071 0.000 2.012 99 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 99 L C 2.771 179.511 176.870 -0.216 0.000 1.073 99 L CA 2.039 56.729 54.840 -0.250 0.000 0.748 99 L CB -0.568 41.051 42.059 -0.734 0.000 0.891 99 L HN 0.270 nan 8.230 nan 0.000 0.431 100 R N -0.579 119.799 120.500 -0.202 0.000 2.083 100 R HA -0.268 4.072 4.340 -0.000 0.000 0.237 100 R C 2.440 178.705 176.300 -0.057 0.000 1.137 100 R CA 2.099 58.201 56.100 0.003 0.000 0.951 100 R CB -0.434 29.890 30.300 0.040 0.000 0.851 100 R HN 0.420 nan 8.270 nan 0.000 0.434 101 H N -0.530 118.384 119.070 -0.261 0.000 2.390 101 H HA -0.169 4.386 4.556 -0.000 0.000 0.298 101 H C 1.787 176.800 175.328 -0.526 0.000 1.106 101 H CA 2.324 58.047 56.048 -0.542 0.000 1.297 101 H CB -0.096 28.979 29.762 -1.144 0.000 1.375 101 H HN 0.373 nan 8.280 nan 0.000 0.509 102 H N -1.080 117.869 119.070 -0.201 0.000 2.470 102 H HA -0.052 4.504 4.556 -0.000 0.000 0.289 102 H C 2.050 177.307 175.328 -0.119 0.000 1.033 102 H CA 1.225 57.175 56.048 -0.163 0.000 1.331 102 H CB 0.222 29.979 29.762 -0.009 0.000 1.414 102 H HN 0.435 nan 8.280 nan 0.000 0.545 103 Q N 1.433 121.265 119.800 0.053 0.000 2.123 103 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 103 Q C 1.886 177.872 176.000 -0.023 0.000 0.966 103 Q CA 1.308 57.165 55.803 0.090 0.000 0.845 103 Q CB 0.120 29.008 28.738 0.249 0.000 0.907 103 Q HN 0.458 nan 8.270 nan 0.000 0.439 104 E N -0.138 119.997 120.200 -0.108 0.000 2.150 104 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 104 E C 1.700 178.173 176.600 -0.211 0.000 0.985 104 E CA 0.928 57.236 56.400 -0.153 0.000 0.814 104 E CB -0.058 29.530 29.700 -0.187 0.000 0.752 104 E HN 0.278 nan 8.360 nan 0.000 0.466 105 K N 0.987 121.191 120.400 -0.328 0.000 2.148 105 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 105 K C 1.969 178.486 176.600 -0.138 0.000 1.050 105 K CA 0.741 56.845 56.287 -0.305 0.000 0.942 105 K CB 0.056 32.286 32.500 -0.449 0.000 0.724 105 K HN 0.106 nan 8.250 nan 0.000 0.446 106 L N 1.142 122.317 121.223 -0.080 0.000 2.217 106 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 106 L C 0.415 177.270 176.870 -0.025 0.000 1.107 106 L CA 0.826 55.652 54.840 -0.022 0.000 0.783 106 L CB -0.078 41.992 42.059 0.019 0.000 0.919 106 L HN 0.140 nan 8.230 nan 0.000 0.442 107 E N 0.786 120.961 120.200 -0.041 0.000 1.852 107 E HA 0.453 4.803 4.350 -0.000 0.000 0.276 107 E C -0.129 176.445 176.600 -0.044 0.000 1.163 107 E CA -0.148 56.231 56.400 -0.034 0.000 1.117 107 E CB 0.284 29.963 29.700 -0.035 0.000 1.124 107 E HN 0.336 nan 8.360 nan 0.000 0.458 148 V N 2.419 122.341 119.914 0.014 0.000 2.406 148 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 148 V C -2.039 174.074 176.094 0.032 0.000 1.043 148 V CA -1.420 60.891 62.300 0.019 0.000 0.915 148 V CB 0.928 32.757 31.823 0.010 0.000 0.988 148 V HN 0.430 nan 8.190 nan 0.000 0.466 149 P HA 0.053 nan 4.420 nan 0.000 0.264 149 P C -0.516 176.828 177.300 0.074 0.000 1.179 149 P CA 0.205 63.343 63.100 0.064 0.000 0.763 149 P CB 0.349 32.090 31.700 0.068 0.000 0.806 150 K N 1.633 122.088 120.400 0.091 0.000 2.213 150 K HA 0.366 4.686 4.320 -0.000 0.000 0.270 150 K C -0.686 175.989 176.600 0.125 0.000 1.002 150 K CA -0.924 55.422 56.287 0.099 0.000 0.868 150 K CB 1.408 33.966 32.500 0.096 0.000 1.093 150 K HN 0.165 nan 8.250 nan 0.000 0.454 151 V N 4.433 124.448 119.914 0.168 0.000 2.530 151 V HA 0.158 4.278 4.120 -0.000 0.000 0.282 151 V C 0.105 176.329 176.094 0.217 0.000 1.048 151 V CA -0.197 62.216 62.300 0.188 0.000 0.997 151 V CB 0.665 32.622 31.823 0.224 0.000 0.987 151 V HN 0.599 nan 8.190 nan 0.000 0.477 152 K N 3.941 124.428 120.400 0.145 0.000 2.378 152 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 152 K C -1.003 175.649 176.600 0.086 0.000 0.931 152 K CA -1.072 55.292 56.287 0.128 0.000 0.794 152 K CB 2.706 35.250 32.500 0.074 0.000 1.181 152 K HN 0.459 nan 8.250 nan 0.000 0.425 153 L N 3.156 124.430 121.223 0.084 0.000 2.410 153 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 153 L C -0.525 176.352 176.870 0.011 0.000 1.144 153 L CA 0.063 54.935 54.840 0.054 0.000 0.863 153 L CB 0.150 42.257 42.059 0.080 0.000 1.140 153 L HN 0.526 nan 8.230 nan 0.000 0.463 154 L N 6.481 127.683 121.223 -0.035 0.000 2.282 154 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 154 L C -0.592 176.221 176.870 -0.094 0.000 1.033 154 L CA -0.423 54.344 54.840 -0.121 0.000 0.807 154 L CB 0.982 42.855 42.059 -0.309 0.000 1.209 154 L HN 1.019 nan 8.230 nan 0.000 0.423 155 C N 1.668 120.906 119.300 -0.103 0.000 3.320 155 C HA 0.878 5.338 4.460 -0.000 0.000 0.335 155 C C 0.238 175.151 174.990 -0.128 0.000 1.430 155 C CA -0.479 58.483 59.018 -0.093 0.000 1.271 155 C CB 0.925 28.616 27.740 -0.083 0.000 1.609 155 C HN 0.866 nan 8.230 nan 0.000 0.457 156 G N -0.500 108.220 108.800 -0.135 0.000 2.521 156 G HA2 0.636 4.596 3.960 -0.000 0.000 0.323 156 G HA3 0.636 4.596 3.960 -0.000 0.000 0.323 156 G C 0.846 175.630 174.900 -0.192 0.000 1.211 156 G CA -0.108 44.899 45.100 -0.156 0.000 0.979 156 G HN 1.833 nan 8.290 nan 0.000 0.490 157 A N -0.349 122.353 122.820 -0.196 0.000 1.972 157 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 157 A C 1.937 179.345 177.584 -0.293 0.000 1.169 157 A CA 2.131 54.026 52.037 -0.236 0.000 0.635 157 A CB -0.436 18.449 19.000 -0.191 0.000 0.810 157 A HN 0.551 nan 8.150 nan 0.000 0.446 158 D N -0.143 120.121 120.400 -0.227 0.000 2.092 158 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 158 D C 1.932 178.084 176.300 -0.247 0.000 0.994 158 D CA 1.464 55.337 54.000 -0.211 0.000 0.828 158 D CB -0.475 40.244 40.800 -0.134 0.000 0.963 158 D HN 0.462 nan 8.370 nan 0.000 0.450 159 L N 0.361 121.455 121.223 -0.214 0.000 2.012 159 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 159 L C 2.366 178.911 176.870 -0.542 0.000 1.073 159 L CA 1.009 55.734 54.840 -0.192 0.000 0.748 159 L CB -0.226 41.779 42.059 -0.089 0.000 0.891 159 L HN 0.028 nan 8.230 nan 0.000 0.431 160 L N 0.341 121.165 121.223 -0.665 0.000 1.990 160 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 160 L C 2.295 178.416 176.870 -1.248 0.000 1.072 160 L CA 2.095 56.309 54.840 -1.043 0.000 0.755 160 L CB -0.736 40.957 42.059 -0.610 0.000 0.889 160 L HN 0.323 nan 8.230 nan 0.000 0.432 161 E N -0.824 118.707 120.200 -1.115 0.000 2.338 161 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 161 E C 2.130 178.342 176.600 -0.647 0.000 1.007 161 E CA 0.948 56.479 56.400 -1.449 0.000 0.849 161 E CB -0.171 28.977 29.700 -0.920 0.000 0.774 161 E HN 0.744 nan 8.360 nan 0.000 0.506 162 S N 0.123 115.596 115.700 -0.377 0.000 2.474 162 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 162 S C 1.659 176.399 174.600 0.233 0.000 0.997 162 S CA 0.370 58.587 58.200 0.027 0.000 0.949 162 S CB -0.607 62.731 63.200 0.229 0.000 0.766 162 S HN 0.307 nan 8.310 nan 0.000 0.517 163 F N 1.503 121.358 119.950 -0.159 0.000 2.307 163 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 163 F C 2.694 178.592 175.800 0.162 0.000 1.076 163 F CA 0.445 58.323 58.000 -0.203 0.000 1.383 163 F CB -0.174 38.738 39.000 -0.147 0.000 1.055 163 F HN 0.426 nan 8.300 nan 0.000 0.526 164 A N -0.226 122.866 122.820 0.454 0.000 2.178 164 A HA 0.123 4.443 4.320 -0.000 0.000 0.211 164 A C 0.846 178.585 177.584 0.258 0.000 1.157 164 A CA 0.055 52.310 52.037 0.363 0.000 0.780 164 A CB -0.523 18.731 19.000 0.423 0.000 0.828 164 A HN -0.002 nan 8.150 nan 0.000 0.476 165 V N 2.378 122.453 119.914 0.268 0.000 2.493 165 V HA 0.091 4.211 4.120 -0.000 0.000 0.292 165 V C -2.265 173.946 176.094 0.196 0.000 1.016 165 V CA -1.035 61.386 62.300 0.202 0.000 1.097 165 V CB 0.286 32.223 31.823 0.191 0.000 0.947 165 V HN 0.263 nan 8.190 nan 0.000 0.479 166 P HA 0.080 nan 4.420 nan 0.000 0.261 166 P C 0.482 177.838 177.300 0.093 0.000 1.183 166 P CA 0.403 63.566 63.100 0.106 0.000 0.761 166 P CB 0.108 31.850 31.700 0.070 0.000 0.785 167 N N 0.314 119.074 118.700 0.100 0.000 2.863 167 N HA -0.193 4.547 4.740 -0.000 0.000 0.245 167 N C 0.545 176.091 175.510 0.060 0.000 1.001 167 N CA 0.622 53.716 53.050 0.073 0.000 0.901 167 N CB -1.396 37.110 38.487 0.032 0.000 1.124 167 N HN 0.314 nan 8.380 nan 0.000 0.582 168 L N -1.378 119.914 121.223 0.116 0.000 2.249 168 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 168 L C 0.031 176.865 176.870 -0.060 0.000 1.090 168 L CA 1.308 56.161 54.840 0.021 0.000 0.802 168 L CB 0.128 42.270 42.059 0.138 0.000 0.947 168 L HN 0.261 nan 8.230 nan 0.000 0.453 169 W N 0.086 121.460 121.300 0.124 0.000 2.883 169 W HA 0.446 5.106 4.660 0.000 0.000 0.335 169 W C -0.259 176.296 176.519 0.060 0.000 1.083 169 W CA -0.879 56.535 57.345 0.114 0.000 1.233 169 W CB 0.961 30.479 29.460 0.097 0.000 1.412 169 W HN -0.382 nan 8.180 nan 0.000 0.490 170 K N 1.335 121.900 120.400 0.275 0.000 2.368 170 K HA 0.096 4.416 4.320 -0.000 0.000 0.282 170 K C 1.198 177.874 176.600 0.127 0.000 1.035 170 K CA 0.203 56.589 56.287 0.163 0.000 0.973 170 K CB 1.133 33.710 32.500 0.129 0.000 0.957 170 K HN 0.612 nan 8.250 nan 0.000 0.474 171 S N 2.487 118.235 115.700 0.080 0.000 2.399 171 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 171 S C 1.208 175.811 174.600 0.004 0.000 1.022 171 S CA 1.171 59.386 58.200 0.026 0.000 0.983 171 S CB -0.208 63.008 63.200 0.026 0.000 0.803 171 S HN 0.622 nan 8.310 nan 0.000 0.480 172 E N 1.758 121.975 120.200 0.028 0.000 2.204 172 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 172 E C 1.430 178.042 176.600 0.020 0.000 0.989 172 E CA 1.034 57.447 56.400 0.021 0.000 0.824 172 E CB -0.373 29.347 29.700 0.034 0.000 0.756 172 E HN 0.450 nan 8.360 nan 0.000 0.477 173 D N 0.363 120.791 120.400 0.046 0.000 2.117 173 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 173 D C 1.799 178.093 176.300 -0.010 0.000 0.982 173 D CA 0.733 54.776 54.000 0.072 0.000 0.828 173 D CB -0.068 40.837 40.800 0.175 0.000 0.967 173 D HN 0.171 nan 8.370 nan 0.000 0.464 174 I N 0.601 121.084 120.570 -0.144 0.000 2.179 174 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 174 I C 2.224 178.196 176.117 -0.241 0.000 1.088 174 I CA 1.144 62.188 61.300 -0.427 0.000 1.357 174 I CB -0.460 37.164 38.000 -0.626 0.000 1.051 174 I HN -0.003 nan 8.210 nan 0.000 0.409 175 T N 0.062 114.529 114.554 -0.144 0.000 2.684 175 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 175 T C 1.876 176.489 174.700 -0.145 0.000 1.036 175 T CA 1.482 63.507 62.100 -0.126 0.000 1.148 175 T CB -0.347 68.488 68.868 -0.054 0.000 0.863 175 T HN 0.406 nan 8.240 nan 0.000 0.436 176 Q N 0.010 119.777 119.800 -0.055 0.000 2.167 176 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 176 Q C 2.351 178.408 176.000 0.096 0.000 0.970 176 Q CA 0.977 56.785 55.803 0.010 0.000 0.855 176 Q CB -0.327 28.456 28.738 0.076 0.000 0.911 176 Q HN 0.536 nan 8.270 nan 0.000 0.438 177 I N 0.135 120.753 120.570 0.080 0.000 2.202 177 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 177 I C 2.336 178.527 176.117 0.123 0.000 1.091 177 I CA 1.092 62.489 61.300 0.163 0.000 1.368 177 I CB -0.380 37.667 38.000 0.079 0.000 1.058 177 I HN 0.143 nan 8.210 nan 0.000 0.410 178 V N -1.079 118.827 119.914 -0.015 0.000 2.453 178 V HA -0.048 4.072 4.120 -0.000 0.000 0.247 178 V C 2.464 178.463 176.094 -0.158 0.000 1.048 178 V CA 1.441 63.715 62.300 -0.042 0.000 1.049 178 V CB -1.192 30.613 31.823 -0.029 0.000 0.672 178 V HN 0.302 nan 8.190 nan 0.000 0.457 179 A N 1.261 123.860 122.820 -0.369 0.000 1.898 179 A HA -0.040 4.279 4.320 -0.000 0.000 0.214 179 A C 1.993 179.478 177.584 -0.166 0.000 1.183 179 A CA 1.696 53.480 52.037 -0.422 0.000 0.622 179 A CB -0.609 18.048 19.000 -0.572 0.000 0.824 179 A HN 0.623 nan 8.150 nan 0.000 0.444 180 N N -2.307 116.303 118.700 -0.150 0.000 2.299 180 N HA 0.128 4.867 4.740 -0.000 0.000 0.187 180 N C 0.542 175.729 175.510 -0.538 0.000 1.099 180 N CA 0.730 53.601 53.050 -0.298 0.000 0.867 180 N CB 0.116 38.394 38.487 -0.348 0.000 0.974 180 N HN 0.652 nan 8.380 nan 0.000 0.477 181 Y N -0.069 120.230 120.300 -0.002 0.000 2.921 181 Y HA 0.435 4.985 4.550 -0.000 0.000 0.246 181 Y C 1.307 177.227 175.900 0.033 0.000 1.030 181 Y CA 0.431 58.546 58.100 0.025 0.000 1.338 181 Y CB 0.380 38.862 38.460 0.037 0.000 1.493 181 Y HN 0.004 nan 8.280 nan 0.000 0.452 182 G N 0.726 109.638 108.800 0.187 0.000 2.576 182 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 182 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 182 G C -1.752 173.215 174.900 0.111 0.000 1.242 182 G CA -0.956 44.213 45.100 0.114 0.000 0.819 182 G HN 0.146 nan 8.290 nan 0.000 0.655 183 L N 0.972 122.236 121.223 0.067 0.000 2.381 183 L HA 0.612 4.952 4.340 -0.000 0.000 0.274 183 L C 0.095 176.983 176.870 0.030 0.000 0.988 183 L CA -0.917 53.950 54.840 0.046 0.000 0.824 183 L CB 1.998 44.077 42.059 0.033 0.000 1.263 183 L HN 0.515 nan 8.230 nan 0.000 0.410 184 I N 2.951 123.528 120.570 0.012 0.000 2.359 184 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 184 I C -0.331 175.738 176.117 -0.080 0.000 1.018 184 I CA -0.296 60.998 61.300 -0.010 0.000 1.173 184 I CB 1.633 39.622 38.000 -0.018 0.000 1.326 184 I HN 0.543 nan 8.210 nan 0.000 0.462 185 C N 8.231 127.467 119.300 -0.107 0.000 2.239 185 C HA 0.558 5.018 4.460 -0.000 0.000 0.323 185 C C 0.237 175.123 174.990 -0.173 0.000 1.205 185 C CA -0.306 58.628 59.018 -0.139 0.000 1.584 185 C CB -0.110 27.549 27.740 -0.134 0.000 2.201 185 C HN 0.540 nan 8.230 nan 0.000 0.475 186 V N 6.293 126.105 119.914 -0.170 0.000 2.509 186 V HA 0.761 4.881 4.120 -0.000 0.000 0.284 186 V C 0.525 176.510 176.094 -0.180 0.000 1.047 186 V CA 0.263 62.455 62.300 -0.180 0.000 0.952 186 V CB 1.636 33.370 31.823 -0.149 0.000 0.988 186 V HN 0.985 nan 8.190 nan 0.000 0.469 187 T N 3.727 118.158 114.554 -0.205 0.000 2.827 187 T HA 0.328 4.678 4.350 -0.000 0.000 0.328 187 T C 0.356 174.905 174.700 -0.251 0.000 1.598 187 T CA -0.608 61.371 62.100 -0.201 0.000 1.043 187 T CB 1.498 70.258 68.868 -0.180 0.000 1.447 187 T HN 0.606 nan 8.240 nan 0.000 0.491 188 R N 1.046 121.415 120.500 -0.219 0.000 2.210 188 R HA 0.361 4.701 4.340 -0.000 0.000 0.203 188 R C 0.958 177.128 176.300 -0.216 0.000 1.010 188 R CA 0.703 56.657 56.100 -0.243 0.000 1.008 188 R CB 0.262 30.467 30.300 -0.158 0.000 0.923 188 R HN 0.517 nan 8.270 nan 0.000 0.469 189 A N 0.673 123.395 122.820 -0.163 0.000 3.079 189 A HA 0.362 4.682 4.320 -0.000 0.000 0.315 189 A C 1.106 178.622 177.584 -0.113 0.000 1.334 189 A CA -0.345 51.624 52.037 -0.114 0.000 1.048 189 A CB 0.244 19.196 19.000 -0.081 0.000 1.156 189 A HN 0.322 nan 8.150 nan 0.000 0.523 190 G N 0.913 109.626 108.800 -0.144 0.000 2.440 190 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 190 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 190 G C 1.414 176.293 174.900 -0.036 0.000 1.154 190 G CA 1.003 46.034 45.100 -0.114 0.000 0.767 190 G HN 0.629 nan 8.290 nan 0.000 0.552 191 N N 0.529 119.223 118.700 -0.011 0.000 2.244 191 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 191 N C 1.651 177.186 175.510 0.042 0.000 1.016 191 N CA 1.071 54.137 53.050 0.027 0.000 0.866 191 N CB -0.103 38.401 38.487 0.029 0.000 0.980 191 N HN 0.134 nan 8.380 nan 0.000 0.430 192 D N 0.613 121.024 120.400 0.019 0.000 2.092 192 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 192 D C 1.803 178.147 176.300 0.073 0.000 0.994 192 D CA 1.271 55.292 54.000 0.034 0.000 0.828 192 D CB -0.273 40.517 40.800 -0.015 0.000 0.963 192 D HN 0.292 nan 8.370 nan 0.000 0.450 193 A N 0.568 123.405 122.820 0.028 0.000 1.873 193 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 193 A C 2.088 179.755 177.584 0.138 0.000 1.186 193 A CA 1.214 53.283 52.037 0.053 0.000 0.616 193 A CB -0.472 18.508 19.000 -0.032 0.000 0.823 193 A HN 0.112 nan 8.150 nan 0.000 0.442 194 Q N -0.211 119.652 119.800 0.106 0.000 2.096 194 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 194 Q C 2.090 178.223 176.000 0.221 0.000 0.982 194 Q CA 2.043 57.934 55.803 0.147 0.000 0.850 194 Q CB -0.390 28.414 28.738 0.110 0.000 0.901 194 Q HN 0.806 nan 8.270 nan 0.000 0.422 195 K N -0.231 120.287 120.400 0.197 0.000 2.097 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 195 K C 1.997 178.753 176.600 0.260 0.000 1.050 195 K CA 0.704 57.136 56.287 0.243 0.000 0.938 195 K CB -0.203 32.400 32.500 0.173 0.000 0.718 195 K HN 0.052 nan 8.250 nan 0.000 0.442 196 F N 1.673 121.681 119.950 0.097 0.000 2.171 196 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 196 F C 1.718 177.573 175.800 0.092 0.000 1.090 196 F CA 1.344 59.383 58.000 0.064 0.000 1.293 196 F CB -0.017 38.988 39.000 0.008 0.000 1.013 196 F HN -0.022 nan 8.300 nan 0.000 0.486 197 I N -1.016 119.690 120.570 0.227 0.000 2.315 197 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 197 I C 2.236 178.485 176.117 0.219 0.000 1.117 197 I CA 1.387 62.804 61.300 0.194 0.000 1.404 197 I CB -0.686 37.451 38.000 0.229 0.000 1.071 197 I HN 0.227 nan 8.210 nan 0.000 0.419 198 Y N 1.895 122.304 120.300 0.181 0.000 2.293 198 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 198 Y C 2.124 177.996 175.900 -0.046 0.000 1.137 198 Y CA 1.461 59.648 58.100 0.145 0.000 1.202 198 Y CB -0.272 38.232 38.460 0.072 0.000 0.990 198 Y HN 0.170 nan 8.280 nan 0.000 0.537 199 E N -0.293 119.668 120.200 -0.398 0.000 2.481 199 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 199 E C 0.132 176.483 176.600 -0.415 0.000 1.047 199 E CA 0.343 56.437 56.400 -0.509 0.000 0.867 199 E CB 0.150 29.676 29.700 -0.289 0.000 0.858 199 E HN 0.151 nan 8.360 nan 0.000 0.513 200 S N 0.461 115.967 115.700 -0.323 0.000 2.474 200 S HA 0.091 4.561 4.470 -0.000 0.000 0.321 200 S C 0.151 174.704 174.600 -0.080 0.000 1.080 200 S CA -0.803 57.266 58.200 -0.220 0.000 1.106 200 S CB 1.034 64.097 63.200 -0.228 0.000 0.984 200 S HN -0.067 nan 8.310 nan 0.000 0.464 201 D N 3.548 123.900 120.400 -0.081 0.000 2.116 201 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 201 D C 1.962 178.308 176.300 0.077 0.000 0.998 201 D CA 1.162 55.160 54.000 -0.004 0.000 0.836 201 D CB -0.187 40.594 40.800 -0.031 0.000 0.951 201 D HN 0.402 nan 8.370 nan 0.000 0.449 202 V N 0.307 120.257 119.914 0.060 0.000 2.358 202 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 202 V C 2.234 178.436 176.094 0.180 0.000 1.047 202 V CA 1.231 63.606 62.300 0.124 0.000 1.035 202 V CB -0.247 31.628 31.823 0.087 0.000 0.658 202 V HN 0.195 nan 8.190 nan 0.000 0.452 203 L N -0.880 120.423 121.223 0.133 0.000 2.027 203 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 203 L C 2.487 179.439 176.870 0.137 0.000 1.074 203 L CA 2.307 57.239 54.840 0.153 0.000 0.745 203 L CB -0.847 41.304 42.059 0.153 0.000 0.898 203 L HN 0.592 nan 8.230 nan 0.000 0.433 204 W N 2.267 123.557 121.300 -0.016 0.000 2.338 204 W HA -0.279 4.381 4.660 -0.001 0.000 0.304 204 W C 2.457 178.948 176.519 -0.047 0.000 1.212 204 W CA 2.022 59.354 57.345 -0.022 0.000 1.264 204 W CB -0.140 29.288 29.460 -0.053 0.000 1.142 204 W HN 0.182 nan 8.180 nan 0.000 0.512 205 K N -0.486 119.935 120.400 0.036 0.000 2.103 205 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 205 K C 1.341 177.668 176.600 -0.455 0.000 1.048 205 K CA 1.665 57.832 56.287 -0.200 0.000 0.930 205 K CB -0.588 31.778 32.500 -0.223 0.000 0.716 205 K HN 0.157 nan 8.250 nan 0.000 0.444 206 H N 0.043 119.062 119.070 -0.085 0.000 2.487 206 H HA 0.075 4.631 4.556 0.000 0.000 0.290 206 H C 1.298 176.540 175.328 -0.144 0.000 1.081 206 H CA 0.105 56.097 56.048 -0.092 0.000 1.116 206 H CB 0.434 30.171 29.762 -0.041 0.000 1.560 206 H HN 0.340 nan 8.280 nan 0.000 0.548 207 R N 0.976 121.359 120.500 -0.195 0.000 2.170 207 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 207 R C 1.722 177.885 176.300 -0.228 0.000 1.145 207 R CA 1.699 57.650 56.100 -0.247 0.000 0.984 207 R CB -0.331 29.675 30.300 -0.490 0.000 0.869 207 R HN 0.155 nan 8.270 nan 0.000 0.455 208 S N -0.450 115.137 115.700 -0.190 0.000 2.507 208 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 208 S C 1.309 175.819 174.600 -0.150 0.000 0.988 208 S CA 1.102 59.225 58.200 -0.129 0.000 0.944 208 S CB -0.330 62.832 63.200 -0.063 0.000 0.762 208 S HN 0.638 nan 8.310 nan 0.000 0.526 209 N N -0.146 118.471 118.700 -0.138 0.000 2.203 209 N HA 0.373 5.113 4.740 -0.000 0.000 0.207 209 N C -0.891 174.483 175.510 -0.227 0.000 1.130 209 N CA -0.108 52.869 53.050 -0.121 0.000 0.861 209 N CB 0.382 38.878 38.487 0.015 0.000 1.005 209 N HN 0.398 nan 8.380 nan 0.000 0.507 210 I N 1.582 121.954 120.570 -0.331 0.000 2.411 210 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 210 I C -0.750 175.150 176.117 -0.363 0.000 1.012 210 I CA -0.663 60.494 61.300 -0.238 0.000 1.119 210 I CB 1.067 39.015 38.000 -0.086 0.000 1.261 210 I HN 0.047 nan 8.210 nan 0.000 0.448 211 H N 5.929 124.989 119.070 -0.017 0.000 2.504 211 H HA 0.351 4.907 4.556 -0.000 0.000 0.322 211 H C -0.550 174.665 175.328 -0.187 0.000 1.055 211 H CA -0.592 55.425 56.048 -0.052 0.000 1.231 211 H CB 2.247 32.025 29.762 0.026 0.000 1.417 211 H HN 0.198 nan 8.280 nan 0.000 0.472 212 V N 5.108 124.964 119.914 -0.096 0.000 2.385 212 V HA 0.087 4.207 4.120 -0.000 0.000 0.269 212 V C 0.344 176.244 176.094 -0.323 0.000 1.043 212 V CA -0.590 61.611 62.300 -0.164 0.000 0.906 212 V CB 1.217 32.990 31.823 -0.083 0.000 0.995 212 V HN 0.438 nan 8.190 nan 0.000 0.467 213 V N 5.669 125.345 119.914 -0.396 0.000 2.347 213 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 213 V C 0.279 176.188 176.094 -0.307 0.000 1.021 213 V CA -0.921 61.093 62.300 -0.478 0.000 0.847 213 V CB 1.358 32.876 31.823 -0.509 0.000 0.990 213 V HN 0.799 nan 8.190 nan 0.000 0.444 214 N N 3.596 122.127 118.700 -0.283 0.000 2.497 214 N HA 0.148 4.888 4.740 -0.000 0.000 0.268 214 N C -0.143 175.030 175.510 -0.561 0.000 1.171 214 N CA -0.158 52.594 53.050 -0.497 0.000 0.948 214 N CB 1.532 39.636 38.487 -0.639 0.000 1.069 214 N HN 0.749 nan 8.380 nan 0.000 0.460 215 E N 1.953 121.818 120.200 -0.558 0.000 2.081 215 E HA 0.170 4.520 4.350 -0.000 0.000 0.276 215 E C -0.376 175.955 176.600 -0.449 0.000 0.950 215 E CA -0.479 55.709 56.400 -0.353 0.000 0.776 215 E CB 0.193 29.774 29.700 -0.199 0.000 1.094 215 E HN 0.504 nan 8.360 nan 0.000 0.402 216 W N 4.056 125.361 121.300 0.008 0.000 3.003 216 W HA 0.304 4.964 4.660 -0.000 0.000 0.257 216 W C 0.208 176.732 176.519 0.008 0.000 1.308 216 W CA -0.311 57.039 57.345 0.009 0.000 1.529 216 W CB 0.424 29.893 29.460 0.015 0.000 1.115 216 W HN 0.399 nan 8.180 nan 0.000 0.659 217 I N 1.822 122.482 120.570 0.150 0.000 2.377 217 I HA 0.305 4.475 4.170 -0.000 0.000 0.282 217 I C 0.662 176.805 176.117 0.043 0.000 1.091 217 I CA -1.004 60.358 61.300 0.103 0.000 1.207 217 I CB -0.163 37.893 38.000 0.092 0.000 1.429 217 I HN -0.205 nan 8.210 nan 0.000 0.491 218 A N 4.285 127.124 122.820 0.033 0.000 2.592 218 A HA -0.122 4.198 4.320 -0.000 0.000 0.250 218 A C 0.672 178.255 177.584 -0.003 0.000 1.017 218 A CA 0.746 52.782 52.037 -0.002 0.000 0.794 218 A CB -0.266 18.738 19.000 0.006 0.000 0.917 218 A HN 0.821 nan 8.150 nan 0.000 0.515 219 N N 1.066 119.752 118.700 -0.023 0.000 2.475 219 N HA 0.050 4.790 4.740 -0.000 0.000 0.272 219 N C -0.623 174.863 175.510 -0.039 0.000 1.482 219 N CA -0.304 52.735 53.050 -0.019 0.000 0.863 219 N CB 0.517 38.998 38.487 -0.011 0.000 1.400 219 N HN 0.610 nan 8.380 nan 0.000 0.489 220 D N 1.387 121.759 120.400 -0.047 0.000 2.821 220 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 220 D C -0.062 176.202 176.300 -0.059 0.000 1.071 220 D CA 0.569 54.531 54.000 -0.063 0.000 1.182 220 D CB -0.066 40.700 40.800 -0.056 0.000 1.161 220 D HN 0.506 nan 8.370 nan 0.000 0.449 221 I N 1.745 122.277 120.570 -0.064 0.000 2.224 221 I HA -0.037 4.133 4.170 -0.000 0.000 0.293 221 I C 1.110 177.181 176.117 -0.075 0.000 1.155 221 I CA -0.367 60.904 61.300 -0.049 0.000 1.297 221 I CB 0.054 38.042 38.000 -0.019 0.000 1.487 221 I HN -0.035 nan 8.210 nan 0.000 0.564 222 S N 2.648 118.304 115.700 -0.072 0.000 2.585 222 S HA 0.184 4.654 4.470 -0.000 0.000 0.273 222 S C 1.218 175.793 174.600 -0.042 0.000 1.339 222 S CA -0.603 57.553 58.200 -0.074 0.000 1.028 222 S CB 1.670 64.829 63.200 -0.068 0.000 0.906 222 S HN 0.496 nan 8.310 nan 0.000 0.528 223 S N 1.936 117.630 115.700 -0.010 0.000 2.356 223 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 223 S C 2.025 176.565 174.600 -0.101 0.000 1.032 223 S CA 1.761 59.943 58.200 -0.029 0.000 1.005 223 S CB -0.999 62.202 63.200 0.001 0.000 0.867 223 S HN 0.889 nan 8.310 nan 0.000 0.449 224 T N 2.368 116.877 114.554 -0.075 0.000 2.653 224 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 224 T C 1.718 176.370 174.700 -0.080 0.000 1.035 224 T CA 1.380 63.434 62.100 -0.077 0.000 1.154 224 T CB -0.284 68.552 68.868 -0.053 0.000 0.862 224 T HN 0.434 nan 8.240 nan 0.000 0.441 225 K N 0.252 120.613 120.400 -0.065 0.000 2.211 225 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 225 K C 2.131 178.692 176.600 -0.065 0.000 1.050 225 K CA 0.661 56.916 56.287 -0.054 0.000 0.945 225 K CB -0.107 32.369 32.500 -0.040 0.000 0.732 225 K HN 0.284 nan 8.250 nan 0.000 0.451 226 I N 1.362 121.879 120.570 -0.089 0.000 2.252 226 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 226 I C 2.183 178.204 176.117 -0.160 0.000 1.102 226 I CA 1.384 62.620 61.300 -0.107 0.000 1.385 226 I CB -0.800 37.128 38.000 -0.121 0.000 1.064 226 I HN 0.175 nan 8.210 nan 0.000 0.414 227 R N 0.237 120.591 120.500 -0.244 0.000 2.081 227 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 227 R C 2.358 178.605 176.300 -0.088 0.000 1.131 227 R CA 1.202 57.146 56.100 -0.260 0.000 0.960 227 R CB -0.384 29.735 30.300 -0.302 0.000 0.856 227 R HN 0.278 nan 8.270 nan 0.000 0.436 228 R N 1.039 121.498 120.500 -0.068 0.000 2.070 228 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 228 R C 2.257 178.545 176.300 -0.020 0.000 1.137 228 R CA 1.700 57.781 56.100 -0.032 0.000 0.945 228 R CB -0.381 29.901 30.300 -0.030 0.000 0.845 228 R HN 0.219 nan 8.270 nan 0.000 0.430 229 A N 0.861 123.666 122.820 -0.025 0.000 1.892 229 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 229 A C 2.230 179.814 177.584 0.001 0.000 1.188 229 A CA 1.690 53.721 52.037 -0.011 0.000 0.631 229 A CB -0.734 18.260 19.000 -0.011 0.000 0.822 229 A HN 0.383 nan 8.150 nan 0.000 0.447 230 L N -1.142 120.082 121.223 0.001 0.000 2.046 230 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 230 L C 2.833 179.726 176.870 0.039 0.000 1.077 230 L CA 1.534 56.393 54.840 0.033 0.000 0.747 230 L CB -0.476 41.627 42.059 0.073 0.000 0.896 230 L HN 0.339 nan 8.230 nan 0.000 0.432 231 R N 0.120 120.642 120.500 0.036 0.000 2.127 231 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 231 R C 1.812 178.123 176.300 0.020 0.000 1.134 231 R CA 1.176 57.296 56.100 0.033 0.000 0.975 231 R CB -0.231 30.086 30.300 0.028 0.000 0.865 231 R HN 0.380 nan 8.270 nan 0.000 0.447 232 R N -0.239 120.269 120.500 0.013 0.000 2.391 232 R HA 0.117 4.457 4.340 -0.000 0.000 0.249 232 R C 0.758 177.064 176.300 0.010 0.000 0.957 232 R CA 0.416 56.522 56.100 0.009 0.000 1.093 232 R CB 0.551 30.854 30.300 0.006 0.000 1.156 232 R HN 0.293 nan 8.270 nan 0.000 0.526 233 G N 1.516 110.324 108.800 0.013 0.000 2.258 233 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.274 233 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.274 233 G C -0.069 174.838 174.900 0.011 0.000 1.021 233 G CA 0.315 45.422 45.100 0.012 0.000 0.798 233 G HN 0.402 nan 8.290 nan 0.000 0.507 234 Q N -0.220 119.587 119.800 0.012 0.000 2.260 234 Q HA 0.559 4.899 4.340 -0.000 0.000 0.238 234 Q C 0.687 176.695 176.000 0.013 0.000 0.948 234 Q CA -0.015 55.795 55.803 0.013 0.000 0.895 234 Q CB 1.254 29.999 28.738 0.012 0.000 1.218 234 Q HN 0.320 nan 8.270 nan 0.000 0.470 235 S N 1.120 116.831 115.700 0.017 0.000 2.531 235 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 235 S C 0.496 175.104 174.600 0.013 0.000 1.305 235 S CA -0.522 57.687 58.200 0.014 0.000 1.058 235 S CB 0.029 63.245 63.200 0.026 0.000 0.899 235 S HN 0.601 nan 8.310 nan 0.000 0.493 236 I N 1.530 122.098 120.570 -0.003 0.000 3.877 236 I HA 0.504 4.674 4.170 -0.000 0.000 0.332 236 I C 0.409 176.506 176.117 -0.034 0.000 1.525 236 I CA -0.874 60.425 61.300 -0.002 0.000 1.146 236 I CB -0.032 37.968 38.000 0.000 0.000 1.137 236 I HN 0.347 nan 8.210 nan 0.000 0.424 237 R N 1.465 121.912 120.500 -0.088 0.000 2.570 237 R HA 0.064 4.404 4.340 -0.000 0.000 0.277 237 R C -0.299 175.852 176.300 -0.248 0.000 1.039 237 R CA 0.666 56.574 56.100 -0.320 0.000 1.065 237 R CB -0.392 29.632 30.300 -0.459 0.000 0.964 237 R HN 0.430 nan 8.270 nan 0.000 0.428 238 Y N 1.214 121.531 120.300 0.029 0.000 4.841 238 Y HA -0.301 4.249 4.550 -0.000 0.000 0.242 238 Y C 0.559 176.475 175.900 0.026 0.000 1.002 238 Y CA 0.654 58.771 58.100 0.027 0.000 2.011 238 Y CB -1.778 36.696 38.460 0.023 0.000 1.554 238 Y HN 0.523 nan 8.280 nan 0.000 0.618 239 L N -0.928 120.353 121.223 0.096 0.000 2.642 239 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 239 L C 0.806 177.712 176.870 0.060 0.000 1.077 239 L CA 0.534 55.419 54.840 0.075 0.000 0.879 239 L CB 0.798 42.886 42.059 0.049 0.000 1.151 239 L HN 0.122 nan 8.230 nan 0.000 0.495 240 V N -4.639 115.300 119.914 0.042 0.000 3.130 240 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 240 V C -2.826 173.283 176.094 0.026 0.000 1.158 240 V CA -2.486 59.840 62.300 0.044 0.000 1.029 240 V CB 1.516 33.364 31.823 0.042 0.000 1.057 240 V HN -0.173 nan 8.190 nan 0.000 0.436 241 P HA 0.215 nan 4.420 nan 0.000 0.268 241 P C 0.036 177.335 177.300 -0.001 0.000 1.205 241 P CA 0.134 63.245 63.100 0.017 0.000 0.771 241 P CB 0.429 32.136 31.700 0.011 0.000 0.858 242 D N 2.034 122.425 120.400 -0.015 0.000 2.170 242 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 242 D C 1.809 178.111 176.300 0.003 0.000 1.004 242 D CA 1.571 55.551 54.000 -0.034 0.000 0.860 242 D CB -0.366 40.419 40.800 -0.026 0.000 0.931 242 D HN 0.373 nan 8.370 nan 0.000 0.448 243 L N 0.426 121.660 121.223 0.019 0.000 2.131 243 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 243 L C 2.581 179.494 176.870 0.073 0.000 1.092 243 L CA 0.485 55.351 54.840 0.044 0.000 0.759 243 L CB -0.189 41.886 42.059 0.026 0.000 0.903 243 L HN -0.055 nan 8.230 nan 0.000 0.435 244 V N -0.795 119.146 119.914 0.045 0.000 2.379 244 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 244 V C 2.440 178.606 176.094 0.120 0.000 1.044 244 V CA 1.450 63.789 62.300 0.065 0.000 1.036 244 V CB -0.485 31.357 31.823 0.032 0.000 0.664 244 V HN 0.491 nan 8.190 nan 0.000 0.453 245 Q N 0.587 120.426 119.800 0.066 0.000 2.050 245 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 245 Q C 2.195 178.239 176.000 0.074 0.000 0.980 245 Q CA 2.221 58.054 55.803 0.051 0.000 0.840 245 Q CB -0.114 28.612 28.738 -0.020 0.000 0.898 245 Q HN 0.740 nan 8.270 nan 0.000 0.424 246 E N -0.724 119.520 120.200 0.073 0.000 2.085 246 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 246 E C 1.835 178.513 176.600 0.129 0.000 0.994 246 E CA 1.399 57.844 56.400 0.076 0.000 0.801 246 E CB -0.322 29.417 29.700 0.065 0.000 0.743 246 E HN 0.418 nan 8.360 nan 0.000 0.453 247 Y N 0.975 121.313 120.300 0.063 0.000 2.181 247 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 247 Y C 1.952 177.931 175.900 0.132 0.000 1.146 247 Y CA 1.460 59.633 58.100 0.123 0.000 1.164 247 Y CB -0.031 38.474 38.460 0.076 0.000 0.982 247 Y HN -0.040 nan 8.280 nan 0.000 0.515 248 I N 0.212 120.938 120.570 0.260 0.000 2.179 248 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 248 I C 2.498 178.634 176.117 0.032 0.000 1.088 248 I CA 1.894 63.282 61.300 0.147 0.000 1.357 248 I CB -0.430 37.688 38.000 0.196 0.000 1.051 248 I HN 0.346 nan 8.210 nan 0.000 0.409 249 E N 1.515 121.735 120.200 0.034 0.000 2.023 249 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 249 E C 2.242 178.803 176.600 -0.065 0.000 1.003 249 E CA 1.823 58.218 56.400 -0.008 0.000 0.809 249 E CB -0.108 29.591 29.700 -0.003 0.000 0.755 249 E HN 0.250 nan 8.360 nan 0.000 0.449 250 K N -0.572 119.772 120.400 -0.093 0.000 2.127 250 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 250 K C 1.584 177.957 176.600 -0.378 0.000 1.047 250 K CA 1.864 58.021 56.287 -0.217 0.000 0.927 250 K CB -0.127 32.237 32.500 -0.226 0.000 0.716 250 K HN 0.391 nan 8.250 nan 0.000 0.450 251 H N -0.532 118.360 119.070 -0.297 0.000 2.586 251 H HA 0.091 4.647 4.556 -0.000 0.000 0.273 251 H C -0.027 175.157 175.328 -0.241 0.000 0.997 251 H CA -0.097 55.766 56.048 -0.309 0.000 1.177 251 H CB 0.316 29.765 29.762 -0.523 0.000 1.471 251 H HN 0.288 nan 8.280 nan 0.000 0.538 252 N N 1.574 120.218 118.700 -0.094 0.000 2.699 252 N HA -0.191 4.549 4.740 -0.000 0.000 0.256 252 N C 1.190 176.629 175.510 -0.118 0.000 0.993 252 N CA 0.100 53.105 53.050 -0.075 0.000 0.759 252 N CB -1.014 37.435 38.487 -0.065 0.000 0.906 252 N HN 0.436 nan 8.380 nan 0.000 0.541 253 L N -1.096 120.013 121.223 -0.190 0.000 2.012 253 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 253 L C 0.655 177.221 176.870 -0.507 0.000 1.073 253 L CA 1.585 56.166 54.840 -0.432 0.000 0.748 253 L CB -0.268 41.416 42.059 -0.626 0.000 0.891 253 L HN 0.246 nan 8.230 nan 0.000 0.431 254 Y N -0.382 119.886 120.300 -0.053 0.000 2.342 254 Y HA 0.389 4.939 4.550 0.000 0.000 0.334 254 Y C 0.464 176.349 175.900 -0.024 0.000 1.067 254 Y CA -0.464 57.616 58.100 -0.033 0.000 1.128 254 Y CB 1.657 40.105 38.460 -0.020 0.000 1.200 254 Y HN 0.017 nan 8.280 nan 0.000 0.464 255 S N -0.765 115.011 115.700 0.127 0.000 2.661 255 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 255 S C 0.133 174.767 174.600 0.055 0.000 1.162 255 S CA -0.623 57.617 58.200 0.066 0.000 0.817 255 S CB 1.023 64.236 63.200 0.022 0.000 1.141 255 S HN 0.426 nan 8.310 nan 0.000 0.477 256 S N 0.635 116.355 115.700 0.033 0.000 2.370 256 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 256 S C 1.608 176.220 174.600 0.021 0.000 1.033 256 S CA 1.672 59.886 58.200 0.024 0.000 1.011 256 S CB -0.644 62.564 63.200 0.014 0.000 0.852 256 S HN 0.761 nan 8.310 nan 0.000 0.457 257 E N 1.248 121.458 120.200 0.015 0.000 2.031 257 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 257 E C 2.304 178.911 176.600 0.012 0.000 0.994 257 E CA 1.495 57.901 56.400 0.009 0.000 0.800 257 E CB -0.170 29.531 29.700 0.003 0.000 0.752 257 E HN 0.613 nan 8.360 nan 0.000 0.447 258 S N 0.502 116.211 115.700 0.015 0.000 2.383 258 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 258 S C 1.932 176.560 174.600 0.047 0.000 1.030 258 S CA 1.481 59.692 58.200 0.018 0.000 1.002 258 S CB -0.349 62.848 63.200 -0.005 0.000 0.829 258 S HN 0.205 nan 8.310 nan 0.000 0.467 259 E N 1.605 121.842 120.200 0.061 0.000 2.267 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 259 E C 1.366 177.979 176.600 0.022 0.000 0.998 259 E CA 1.148 57.578 56.400 0.051 0.000 0.830 259 E CB -0.505 29.220 29.700 0.042 0.000 0.751 259 E HN 0.582 nan 8.360 nan 0.000 0.491 260 D N -0.424 119.984 120.400 0.014 0.000 2.349 260 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 260 D C -0.106 176.191 176.300 -0.004 0.000 1.016 260 D CA 0.024 54.025 54.000 0.001 0.000 0.870 260 D CB 0.184 40.984 40.800 0.000 0.000 0.917 260 D HN 0.120 nan 8.370 nan 0.000 0.524 261 R N 1.440 121.941 120.500 0.002 0.000 2.537 261 R HA -0.032 4.308 4.340 -0.000 0.000 0.281 261 R C 0.702 176.991 176.300 -0.018 0.000 0.988 261 R CA 0.231 56.330 56.100 -0.003 0.000 1.077 261 R CB 0.138 30.442 30.300 0.006 0.000 0.932 261 R HN 0.051 nan 8.270 nan 0.000 0.409 262 N N -0.990 117.695 118.700 -0.025 0.000 2.828 262 N HA -0.196 4.543 4.740 -0.000 0.000 0.248 262 N C -0.576 174.905 175.510 -0.050 0.000 1.044 262 N CA 1.209 54.233 53.050 -0.043 0.000 0.851 262 N CB -1.280 37.168 38.487 -0.064 0.000 1.136 262 N HN 0.775 nan 8.380 nan 0.000 0.572 263 A N 0.313 123.111 122.820 -0.036 0.000 2.567 263 A HA 0.411 4.731 4.320 -0.000 0.000 0.240 263 A C 1.729 179.289 177.584 -0.040 0.000 1.053 263 A CA 1.549 53.564 52.037 -0.036 0.000 0.755 263 A CB -0.340 18.646 19.000 -0.024 0.000 0.978 263 A HN 1.311 nan 8.150 nan 0.000 0.507 264 G N 1.160 109.932 108.800 -0.046 0.000 2.245 264 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 264 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 264 G C 0.395 175.261 174.900 -0.056 0.000 0.985 264 G CA 0.304 45.377 45.100 -0.046 0.000 0.625 264 G HN 1.514 nan 8.290 nan 0.000 0.536 265 V N 2.159 122.034 119.914 -0.066 0.000 2.637 265 V HA 0.389 4.509 4.120 -0.000 0.000 0.296 265 V C 1.249 177.278 176.094 -0.107 0.000 1.046 265 V CA -0.199 62.053 62.300 -0.079 0.000 1.066 265 V CB 1.409 33.183 31.823 -0.082 0.000 0.968 265 V HN 0.331 nan 8.190 nan 0.000 0.483 266 I N 4.605 125.111 120.570 -0.107 0.000 2.441 266 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 266 I C 0.185 176.186 176.117 -0.194 0.000 1.049 266 I CA -0.434 60.788 61.300 -0.131 0.000 1.381 266 I CB 1.022 38.962 38.000 -0.100 0.000 1.409 266 I HN 0.437 nan 8.210 nan 0.000 0.523 267 L N 6.469 127.533 121.223 -0.265 0.000 2.578 267 L HA -0.074 4.266 4.340 -0.000 0.000 0.279 267 L C 1.453 178.078 176.870 -0.409 0.000 1.227 267 L CA 0.857 55.440 54.840 -0.428 0.000 0.900 267 L CB 0.731 42.499 42.059 -0.485 0.000 1.144 267 L HN 0.827 nan 8.230 nan 0.000 0.496 268 A N 6.430 128.963 122.820 -0.479 0.000 1.896 268 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 268 A C -0.507 176.823 177.584 -0.423 0.000 1.206 268 A CA 2.213 54.021 52.037 -0.381 0.000 0.647 268 A CB -2.034 16.763 19.000 -0.339 0.000 0.828 268 A HN 0.850 nan 8.150 nan 0.000 0.455 269 P HA -0.146 nan 4.420 nan 0.000 0.215 269 P C 1.506 178.671 177.300 -0.226 0.000 1.157 269 P CA 1.039 63.810 63.100 -0.548 0.000 0.868 269 P CB -0.190 31.083 31.700 -0.711 0.000 0.788 270 L N -1.102 119.979 121.223 -0.237 0.000 2.042 270 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 270 L C 2.776 179.593 176.870 -0.089 0.000 1.076 270 L CA 1.541 56.302 54.840 -0.132 0.000 0.749 270 L CB -1.045 40.932 42.059 -0.138 0.000 0.893 270 L HN 0.002 nan 8.230 nan 0.000 0.432 271 Q N 0.803 120.538 119.800 -0.109 0.000 2.002 271 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 271 Q C 2.295 178.282 176.000 -0.021 0.000 0.988 271 Q CA 1.934 57.700 55.803 -0.062 0.000 0.843 271 Q CB -0.266 28.430 28.738 -0.069 0.000 0.908 271 Q HN 0.236 nan 8.270 nan 0.000 0.420 272 R N -0.531 119.969 120.500 -0.000 0.000 2.081 272 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 272 R C 1.521 177.849 176.300 0.047 0.000 1.131 272 R CA 1.698 57.828 56.100 0.050 0.000 0.960 272 R CB -0.190 30.185 30.300 0.126 0.000 0.856 272 R HN 0.381 nan 8.270 nan 0.000 0.436 273 N N -0.643 118.078 118.700 0.036 0.000 2.409 273 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 273 N C 1.151 176.678 175.510 0.029 0.000 1.032 273 N CA 1.250 54.325 53.050 0.042 0.000 0.898 273 N CB 0.031 38.546 38.487 0.047 0.000 0.971 273 N HN 0.210 nan 8.380 nan 0.000 0.441 274 T N 0.124 114.685 114.554 0.012 0.000 3.043 274 T HA 0.236 4.586 4.350 -0.000 0.000 0.263 274 T C 0.948 175.655 174.700 0.012 0.000 1.094 274 T CA 0.302 62.408 62.100 0.009 0.000 1.127 274 T CB 0.205 69.071 68.868 -0.004 0.000 0.905 274 T HN 0.249 nan 8.240 nan 0.000 0.490 275 A N 0.000 122.828 122.820 0.014 0.000 2.254 275 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 275 A CA 0.000 52.046 52.037 0.015 0.000 0.836 275 A CB 0.000 19.008 19.000 0.013 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486