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 1pr6_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTXXXXXQTT FNDMIKIALE SVLLGDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.650 177.584 0.110 0.000 1.274 1 A CA 0.000 52.146 52.037 0.181 0.000 0.836 1 A CB 0.000 19.071 19.000 0.118 0.000 0.831 2 T N 0.048 114.720 114.554 0.196 0.000 2.922 2 T HA 0.731 5.082 4.350 0.001 0.000 0.281 2 T C -1.972 172.766 174.700 0.063 0.000 1.005 2 T CA -1.700 60.470 62.100 0.117 0.000 0.982 2 T CB 0.976 69.960 68.868 0.193 0.000 1.158 2 T HN 0.179 nan 8.240 nan 0.000 0.566 3 P HA -0.041 nan 4.420 nan 0.000 0.219 3 P C 0.334 177.394 177.300 -0.401 0.000 1.146 3 P CA 1.273 64.251 63.100 -0.203 0.000 0.808 3 P CB -0.058 31.500 31.700 -0.237 0.000 0.779 4 H N -3.022 116.068 119.070 0.032 0.000 3.078 4 H HA 0.385 4.941 4.556 0.001 0.000 0.263 4 H C 0.168 175.592 175.328 0.160 0.000 1.177 4 H CA -0.183 55.902 56.048 0.061 0.000 1.128 4 H CB 0.371 30.093 29.762 -0.067 0.000 1.623 4 H HN 0.052 nan 8.280 nan 0.000 0.592 5 I N 0.952 121.660 120.570 0.229 0.000 2.534 5 I HA 0.135 4.306 4.170 0.001 0.000 0.286 5 I C -0.689 175.548 176.117 0.200 0.000 1.094 5 I CA -0.857 60.564 61.300 0.202 0.000 1.055 5 I CB 1.875 39.967 38.000 0.154 0.000 1.225 5 I HN 0.029 nan 8.210 nan 0.000 0.435 6 N N 5.857 124.636 118.700 0.132 0.000 2.767 6 N HA 0.694 5.435 4.740 0.001 0.000 0.238 6 N C -0.889 174.696 175.510 0.125 0.000 1.083 6 N CA -0.016 53.108 53.050 0.122 0.000 0.964 6 N CB 0.669 39.193 38.487 0.061 0.000 1.252 6 N HN 0.801 nan 8.380 nan 0.000 0.512 7 A N 1.638 124.608 122.820 0.249 0.000 2.557 7 A HA 0.737 5.057 4.320 0.001 0.000 0.292 7 A C -1.410 176.461 177.584 0.478 0.000 1.139 7 A CA -0.719 51.473 52.037 0.258 0.000 0.665 7 A CB 1.130 20.216 19.000 0.144 0.000 1.285 7 A HN 0.382 nan 8.150 nan 0.000 0.433 8 E N -0.353 120.100 120.200 0.422 0.000 2.336 8 E HA 0.469 4.819 4.350 0.001 0.000 0.267 8 E C -0.801 176.027 176.600 0.379 0.000 0.906 8 E CA -1.172 55.420 56.400 0.321 0.000 0.781 8 E CB 1.621 31.405 29.700 0.141 0.000 1.261 8 E HN 0.701 nan 8.360 nan 0.000 0.436 9 M N 1.125 120.820 119.600 0.158 0.000 2.338 9 M HA 0.183 4.663 4.480 0.001 0.000 0.360 9 M C 0.868 177.277 176.300 0.182 0.000 1.547 9 M CA 1.591 56.984 55.300 0.156 0.000 1.001 9 M CB -0.716 31.891 32.600 0.011 0.000 2.008 9 M HN 0.750 nan 8.290 nan 0.000 0.464 10 G N 3.296 112.235 108.800 0.232 0.000 2.278 10 G HA2 -0.210 3.750 3.960 0.001 0.000 0.210 10 G HA3 -0.210 3.750 3.960 0.001 0.000 0.210 10 G C 0.668 175.637 174.900 0.116 0.000 1.000 10 G CA 0.182 45.369 45.100 0.146 0.000 0.635 10 G HN 0.640 nan 8.290 nan 0.000 0.495 11 D N 0.078 120.555 120.400 0.128 0.000 2.183 11 D HA 0.166 4.807 4.640 0.001 0.000 0.203 11 D C 0.777 176.921 176.300 -0.261 0.000 0.969 11 D CA 0.654 54.601 54.000 -0.088 0.000 0.842 11 D CB 0.003 40.695 40.800 -0.179 0.000 0.957 11 D HN 0.401 nan 8.370 nan 0.000 0.484 12 F N 0.190 120.159 119.950 0.031 0.000 2.432 12 F HA 0.530 5.057 4.527 0.000 0.000 0.329 12 F C 0.892 176.718 175.800 0.042 0.000 1.076 12 F CA -1.184 56.815 58.000 -0.003 0.000 1.018 12 F CB 1.049 40.016 39.000 -0.055 0.000 1.201 12 F HN -0.256 nan 8.300 nan 0.000 0.489 13 A N 0.705 123.655 122.820 0.216 0.000 2.259 13 A HA 0.255 4.575 4.320 0.001 0.000 0.278 13 A C 0.721 178.399 177.584 0.156 0.000 1.107 13 A CA -0.152 51.973 52.037 0.147 0.000 0.828 13 A CB 0.021 19.087 19.000 0.110 0.000 1.111 13 A HN 0.794 nan 8.150 nan 0.000 0.498 14 D N -0.997 119.470 120.400 0.113 0.000 2.363 14 D HA 0.072 4.712 4.640 0.001 0.000 0.226 14 D C -0.026 176.321 176.300 0.079 0.000 1.020 14 D CA 0.429 54.487 54.000 0.097 0.000 0.892 14 D CB -0.343 40.504 40.800 0.078 0.000 0.900 14 D HN 0.093 nan 8.370 nan 0.000 0.531 15 V N 0.323 120.285 119.914 0.080 0.000 2.709 15 V HA 0.465 4.585 4.120 0.001 0.000 0.308 15 V C -0.554 175.581 176.094 0.068 0.000 1.062 15 V CA -0.998 61.338 62.300 0.060 0.000 0.901 15 V CB 2.538 34.388 31.823 0.045 0.000 1.003 15 V HN -0.081 nan 8.190 nan 0.000 0.425 16 V N 5.335 125.279 119.914 0.051 0.000 2.577 16 V HA 0.484 4.604 4.120 0.001 0.000 0.303 16 V C -0.739 175.372 176.094 0.028 0.000 1.042 16 V CA -0.602 61.731 62.300 0.055 0.000 0.872 16 V CB 1.816 33.661 31.823 0.038 0.000 0.998 16 V HN 0.614 nan 8.190 nan 0.000 0.423 17 L N 5.527 126.761 121.223 0.018 0.000 2.326 17 L HA 0.605 4.945 4.340 0.001 0.000 0.278 17 L C -0.011 176.857 176.870 -0.002 0.000 1.092 17 L CA 0.423 55.258 54.840 -0.009 0.000 0.810 17 L CB 1.130 43.160 42.059 -0.050 0.000 1.153 17 L HN 0.575 nan 8.230 nan 0.000 0.439 18 M N 6.263 125.866 119.600 0.004 0.000 2.124 18 M HA 0.403 4.884 4.480 0.001 0.000 0.280 18 M C -2.594 173.662 176.300 -0.073 0.000 0.954 18 M CA -1.408 53.891 55.300 -0.001 0.000 0.958 18 M CB 2.436 35.108 32.600 0.119 0.000 1.611 18 M HN 0.283 nan 8.290 nan 0.000 0.449 19 P HA 0.317 nan 4.420 nan 0.000 0.283 19 P C 0.213 177.109 177.300 -0.673 0.000 1.278 19 P CA -0.301 62.602 63.100 -0.328 0.000 0.834 19 P CB 1.547 33.084 31.700 -0.273 0.000 1.150 20 G N -0.105 108.318 108.800 -0.627 0.000 2.408 20 G HA2 -0.099 3.861 3.960 0.001 0.000 0.215 20 G HA3 -0.099 3.861 3.960 0.001 0.000 0.215 20 G C 0.406 175.084 174.900 -0.371 0.000 1.156 20 G CA 0.457 45.154 45.100 -0.673 0.000 0.793 20 G HN 0.511 nan 8.290 nan 0.000 0.535 21 D N 0.816 121.047 120.400 -0.281 0.000 2.325 21 D HA 0.179 4.820 4.640 0.001 0.000 0.251 21 D C -0.945 175.262 176.300 -0.156 0.000 1.196 21 D CA -2.368 51.520 54.000 -0.187 0.000 0.866 21 D CB 1.977 42.673 40.800 -0.175 0.000 1.101 21 D HN 0.059 nan 8.370 nan 0.000 0.476 22 P HA -0.117 nan 4.420 nan 0.000 0.220 22 P C 1.719 179.025 177.300 0.009 0.000 1.148 22 P CA 0.648 63.708 63.100 -0.067 0.000 0.803 22 P CB 0.437 32.097 31.700 -0.068 0.000 0.782 23 L N -0.800 120.420 121.223 -0.005 0.000 2.201 23 L HA -0.024 4.316 4.340 0.001 0.000 0.212 23 L C 2.977 179.871 176.870 0.041 0.000 1.105 23 L CA 1.056 55.914 54.840 0.030 0.000 0.775 23 L CB -0.649 41.414 42.059 0.007 0.000 0.913 23 L HN -0.066 nan 8.230 nan 0.000 0.440 24 R N 0.160 120.648 120.500 -0.019 0.000 2.153 24 R HA -0.032 4.308 4.340 0.001 0.000 0.218 24 R C 2.339 178.678 176.300 0.064 0.000 1.072 24 R CA 0.948 57.040 56.100 -0.014 0.000 0.990 24 R CB -0.034 30.158 30.300 -0.180 0.000 0.889 24 R HN 0.299 nan 8.270 nan 0.000 0.452 25 A N 1.042 123.888 122.820 0.043 0.000 1.873 25 A HA -0.182 4.138 4.320 0.001 0.000 0.215 25 A C 1.995 179.633 177.584 0.090 0.000 1.186 25 A CA 1.466 53.559 52.037 0.094 0.000 0.616 25 A CB -0.409 18.674 19.000 0.138 0.000 0.823 25 A HN 0.308 nan 8.150 nan 0.000 0.442 26 K N -1.534 118.938 120.400 0.120 0.000 2.026 26 K HA -0.225 4.095 4.320 0.001 0.000 0.208 26 K C 1.958 178.445 176.600 -0.188 0.000 1.048 26 K CA 1.874 58.058 56.287 -0.172 0.000 0.929 26 K CB -0.431 32.109 32.500 0.066 0.000 0.713 26 K HN 0.548 nan 8.250 nan 0.000 0.439 27 Y N 1.326 121.568 120.300 -0.097 0.000 2.165 27 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 27 Y C 1.722 177.623 175.900 0.002 0.000 1.155 27 Y CA 1.774 59.848 58.100 -0.043 0.000 1.164 27 Y CB -0.101 38.362 38.460 0.005 0.000 0.978 27 Y HN 0.042 nan 8.280 nan 0.000 0.513 28 I N 0.176 120.758 120.570 0.020 0.000 2.315 28 I HA -0.269 3.901 4.170 0.001 0.000 0.248 28 I C 2.686 178.774 176.117 -0.049 0.000 1.117 28 I CA 1.061 62.373 61.300 0.021 0.000 1.404 28 I CB -0.707 37.308 38.000 0.025 0.000 1.071 28 I HN 0.363 nan 8.210 nan 0.000 0.419 29 A N 0.734 123.431 122.820 -0.205 0.000 1.898 29 A HA -0.200 4.120 4.320 0.001 0.000 0.216 29 A C 2.194 179.624 177.584 -0.256 0.000 1.181 29 A CA 1.595 53.463 52.037 -0.281 0.000 0.620 29 A CB -0.505 18.063 19.000 -0.720 0.000 0.819 29 A HN 0.455 nan 8.150 nan 0.000 0.442 30 E N -0.981 119.026 120.200 -0.321 0.000 2.152 30 E HA -0.083 4.267 4.350 0.001 0.000 0.192 30 E C 1.828 178.270 176.600 -0.262 0.000 0.983 30 E CA 1.461 57.702 56.400 -0.265 0.000 0.818 30 E CB -0.207 29.343 29.700 -0.250 0.000 0.758 30 E HN 0.571 nan 8.360 nan 0.000 0.467 31 T N -0.150 114.194 114.554 -0.351 0.000 3.009 31 T HA 0.036 4.387 4.350 0.001 0.000 0.258 31 T C 0.980 175.383 174.700 -0.495 0.000 1.063 31 T CA 0.694 62.503 62.100 -0.486 0.000 1.139 31 T CB 0.044 68.431 68.868 -0.802 0.000 0.890 31 T HN 0.070 nan 8.240 nan 0.000 0.471 32 F N -0.332 119.529 119.950 -0.149 0.000 2.746 32 F HA 0.466 4.993 4.527 0.000 0.000 0.313 32 F C 0.088 175.930 175.800 0.069 0.000 1.095 32 F CA -0.592 57.405 58.000 -0.005 0.000 1.224 32 F CB 0.310 39.307 39.000 -0.005 0.000 1.060 32 F HN -0.026 nan 8.300 nan 0.000 0.584 33 L N 0.299 121.610 121.223 0.147 0.000 2.344 33 L HA 0.411 4.752 4.340 0.001 0.000 0.272 33 L C -0.135 176.758 176.870 0.037 0.000 1.035 33 L CA -0.707 54.198 54.840 0.109 0.000 0.807 33 L CB 1.045 43.140 42.059 0.060 0.000 1.237 33 L HN -0.153 nan 8.230 nan 0.000 0.442 34 E N 0.500 120.726 120.200 0.043 0.000 2.197 34 E HA 0.314 4.664 4.350 0.001 0.000 0.281 34 E C -1.001 175.602 176.600 0.005 0.000 0.995 34 E CA -0.229 56.176 56.400 0.007 0.000 0.808 34 E CB 0.494 30.196 29.700 0.004 0.000 1.093 34 E HN 0.531 nan 8.360 nan 0.000 0.394 35 D N 2.051 122.446 120.400 -0.009 0.000 2.697 35 D HA -0.241 4.399 4.640 0.001 0.000 0.235 35 D C -0.967 175.337 176.300 0.006 0.000 1.167 35 D CA 0.834 54.831 54.000 -0.005 0.000 0.656 35 D CB -0.998 39.802 40.800 -0.001 0.000 1.025 35 D HN 0.442 nan 8.370 nan 0.000 0.419 36 A N 1.538 124.356 122.820 -0.003 0.000 2.440 36 A HA 0.560 4.881 4.320 0.001 0.000 0.251 36 A C 0.838 178.464 177.584 0.069 0.000 1.089 36 A CA -0.251 51.798 52.037 0.020 0.000 0.779 36 A CB 0.562 19.529 19.000 -0.055 0.000 1.022 36 A HN 0.410 nan 8.150 nan 0.000 0.492 37 R N 2.123 122.696 120.500 0.121 0.000 2.686 37 R HA 0.586 4.926 4.340 0.001 0.000 0.286 37 R C -0.672 175.728 176.300 0.167 0.000 0.969 37 R CA -0.724 55.448 56.100 0.120 0.000 0.898 37 R CB 1.610 31.926 30.300 0.026 0.000 1.183 37 R HN 0.690 nan 8.270 nan 0.000 0.456 38 E N 1.955 122.222 120.200 0.112 0.000 2.316 38 E HA 0.090 4.440 4.350 0.001 0.000 0.275 38 E C 0.358 176.802 176.600 -0.259 0.000 1.029 38 E CA -0.426 55.841 56.400 -0.220 0.000 0.871 38 E CB 1.286 30.865 29.700 -0.202 0.000 1.022 38 E HN 0.605 nan 8.360 nan 0.000 0.418 39 V N 1.090 120.767 119.914 -0.395 0.000 3.477 39 V HA 0.410 4.531 4.120 0.001 0.000 0.297 39 V C -0.177 175.743 176.094 -0.291 0.000 1.433 39 V CA -0.329 61.752 62.300 -0.365 0.000 1.052 39 V CB -0.106 31.354 31.823 -0.605 0.000 0.895 39 V HN 0.577 nan 8.190 nan 0.000 0.438 40 N N 1.345 119.876 118.700 -0.282 0.000 3.049 40 N HA 0.351 5.091 4.740 0.001 0.000 0.244 40 N C -0.739 174.658 175.510 -0.189 0.000 1.203 40 N CA 0.380 53.333 53.050 -0.163 0.000 0.945 40 N CB 1.517 39.965 38.487 -0.065 0.000 1.616 40 N HN 0.159 nan 8.380 nan 0.000 0.505 41 N N 1.312 119.950 118.700 -0.103 0.000 2.036 41 N HA 0.031 4.771 4.740 0.001 0.000 0.224 41 N C -1.316 174.179 175.510 -0.025 0.000 1.381 41 N CA -0.068 52.930 53.050 -0.086 0.000 0.746 41 N CB 0.054 38.489 38.487 -0.087 0.000 1.213 41 N HN 0.198 nan 8.380 nan 0.000 0.524 42 V N 2.414 122.333 119.914 0.008 0.000 2.694 42 V HA 0.072 4.192 4.120 0.001 0.000 0.306 42 V C 1.275 177.412 176.094 0.071 0.000 1.054 42 V CA 0.447 62.774 62.300 0.046 0.000 1.161 42 V CB -0.178 31.692 31.823 0.079 0.000 0.916 42 V HN 0.465 nan 8.190 nan 0.000 0.490 43 R N 2.773 123.313 120.500 0.066 0.000 3.946 43 R HA -0.247 4.094 4.340 0.001 0.000 0.329 43 R C 1.285 177.616 176.300 0.051 0.000 1.209 43 R CA 0.785 56.932 56.100 0.078 0.000 0.909 43 R CB -1.809 28.578 30.300 0.145 0.000 1.355 43 R HN 1.533 nan 8.270 nan 0.000 0.539 44 G N -0.418 108.394 108.800 0.020 0.000 2.162 44 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 44 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 44 G C 0.120 175.000 174.900 -0.034 0.000 0.976 44 G CA 0.414 45.511 45.100 -0.004 0.000 0.655 44 G HN 0.237 nan 8.290 nan 0.000 0.533 45 M N 2.004 121.574 119.600 -0.050 0.000 3.237 45 M HA 0.508 4.989 4.480 0.001 0.000 0.266 45 M C 0.804 176.994 176.300 -0.183 0.000 1.456 45 M CA -0.855 54.355 55.300 -0.149 0.000 1.593 45 M CB -0.579 31.861 32.600 -0.267 0.000 1.129 45 M HN 0.187 nan 8.290 nan 0.000 0.547 46 L N 2.479 123.610 121.223 -0.153 0.000 2.578 46 L HA 0.244 4.585 4.340 0.001 0.000 0.279 46 L C 0.929 177.615 176.870 -0.307 0.000 1.227 46 L CA 0.001 54.695 54.840 -0.243 0.000 0.900 46 L CB -0.325 41.679 42.059 -0.092 0.000 1.144 46 L HN 0.717 nan 8.230 nan 0.000 0.496 47 G N 3.129 111.611 108.800 -0.529 0.000 2.591 47 G HA2 0.722 4.682 3.960 0.001 0.000 0.306 47 G HA3 0.722 4.682 3.960 0.001 0.000 0.306 47 G C -1.393 173.087 174.900 -0.700 0.000 1.334 47 G CA -0.343 44.547 45.100 -0.351 0.000 0.981 47 G HN 0.317 nan 8.290 nan 0.000 0.491 48 F N -0.215 119.692 119.950 -0.072 0.000 2.613 48 F HA 0.730 5.257 4.527 0.001 0.000 0.314 48 F C 0.208 175.939 175.800 -0.116 0.000 1.075 48 F CA -0.746 57.191 58.000 -0.105 0.000 0.945 48 F CB 3.065 42.032 39.000 -0.056 0.000 1.310 48 F HN 0.359 nan 8.300 nan 0.000 0.467 49 T N 0.641 115.239 114.554 0.074 0.000 2.921 49 T HA 0.741 5.092 4.350 0.001 0.000 0.297 49 T C -0.241 174.484 174.700 0.043 0.000 1.013 49 T CA -0.762 61.346 62.100 0.013 0.000 0.990 49 T CB 1.818 70.626 68.868 -0.101 0.000 1.023 49 T HN 1.004 nan 8.240 nan 0.000 0.447 50 G N 1.388 110.220 108.800 0.052 0.000 2.793 50 G HA2 0.771 4.731 3.960 0.001 0.000 0.248 50 G HA3 0.771 4.731 3.960 0.001 0.000 0.248 50 G C -0.977 173.961 174.900 0.063 0.000 1.198 50 G CA -0.302 44.827 45.100 0.049 0.000 0.865 50 G HN 0.916 nan 8.290 nan 0.000 0.534 51 T N -2.849 111.749 114.554 0.072 0.000 2.906 51 T HA 0.660 5.010 4.350 0.001 0.000 0.295 51 T C -1.754 173.037 174.700 0.151 0.000 1.061 51 T CA -0.597 61.559 62.100 0.093 0.000 1.000 51 T CB 2.259 71.158 68.868 0.051 0.000 1.103 51 T HN 0.976 nan 8.240 nan 0.000 0.486 52 Y N 1.200 121.518 120.300 0.030 0.000 2.329 52 Y HA 0.483 5.034 4.550 0.000 0.000 0.328 52 Y C -0.037 175.881 175.900 0.031 0.000 0.992 52 Y CA -0.747 57.377 58.100 0.040 0.000 1.151 52 Y CB 1.131 39.622 38.460 0.051 0.000 1.150 52 Y HN 0.909 nan 8.280 nan 0.000 0.450 53 K N 4.510 124.680 120.400 -0.384 0.000 3.077 53 K HA -0.200 4.120 4.320 0.001 0.000 0.264 53 K C 0.860 177.408 176.600 -0.087 0.000 1.008 53 K CA 1.339 57.462 56.287 -0.274 0.000 0.740 53 K CB -1.506 30.802 32.500 -0.320 0.000 1.273 53 K HN 1.382 nan 8.250 nan 0.000 0.477 54 G N -1.295 107.478 108.800 -0.045 0.000 2.205 54 G HA2 -0.375 3.586 3.960 0.001 0.000 0.261 54 G HA3 -0.375 3.586 3.960 0.001 0.000 0.261 54 G C 0.073 174.990 174.900 0.029 0.000 0.980 54 G CA 0.341 45.438 45.100 -0.006 0.000 0.632 54 G HN 0.281 nan 8.290 nan 0.000 0.533 55 R N 1.060 121.596 120.500 0.060 0.000 2.297 55 R HA 0.399 4.739 4.340 0.001 0.000 0.308 55 R C 0.380 176.738 176.300 0.096 0.000 1.029 55 R CA -0.515 55.637 56.100 0.087 0.000 0.929 55 R CB 0.790 31.166 30.300 0.127 0.000 1.046 55 R HN 0.381 nan 8.270 nan 0.000 0.461 56 K N 4.635 125.080 120.400 0.075 0.000 2.368 56 K HA 0.239 4.560 4.320 0.001 0.000 0.282 56 K C -0.574 176.075 176.600 0.081 0.000 1.035 56 K CA 0.076 56.406 56.287 0.071 0.000 0.973 56 K CB 0.426 32.961 32.500 0.058 0.000 0.957 56 K HN 0.505 nan 8.250 nan 0.000 0.474 57 I N 1.936 122.555 120.570 0.083 0.000 2.827 57 I HA 0.146 4.316 4.170 0.001 0.000 0.298 57 I C -0.850 175.316 176.117 0.082 0.000 1.235 57 I CA -0.755 60.592 61.300 0.080 0.000 1.021 57 I CB 2.667 40.709 38.000 0.070 0.000 1.259 57 I HN 0.570 nan 8.210 nan 0.000 0.427 58 S N 2.833 118.594 115.700 0.101 0.000 2.607 58 S HA 0.747 5.217 4.470 0.001 0.000 0.303 58 S C -1.224 173.450 174.600 0.123 0.000 1.086 58 S CA -0.661 57.618 58.200 0.133 0.000 0.995 58 S CB 2.684 66.032 63.200 0.247 0.000 1.084 58 S HN 0.402 nan 8.310 nan 0.000 0.507 59 V N 3.588 123.592 119.914 0.150 0.000 2.711 59 V HA 0.754 4.874 4.120 0.001 0.000 0.304 59 V C -1.390 174.794 176.094 0.150 0.000 1.097 59 V CA -0.400 61.971 62.300 0.118 0.000 0.906 59 V CB 1.540 33.416 31.823 0.088 0.000 1.015 59 V HN 0.953 nan 8.190 nan 0.000 0.427 60 M N 5.401 125.038 119.600 0.062 0.000 2.421 60 M HA 0.727 5.208 4.480 0.001 0.000 0.287 60 M C 0.078 176.306 176.300 -0.121 0.000 1.183 60 M CA -0.213 55.079 55.300 -0.013 0.000 0.916 60 M CB 2.156 34.749 32.600 -0.012 0.000 1.701 60 M HN 0.850 nan 8.290 nan 0.000 0.470 61 G N 0.877 109.562 108.800 -0.190 0.000 2.569 61 G HA2 0.319 4.279 3.960 0.001 0.000 0.249 61 G HA3 0.319 4.279 3.960 0.001 0.000 0.249 61 G C -0.236 174.443 174.900 -0.368 0.000 1.216 61 G CA -0.031 44.892 45.100 -0.295 0.000 0.845 61 G HN 1.007 nan 8.290 nan 0.000 0.568 62 H N -1.558 117.389 119.070 -0.204 0.000 3.233 62 H HA 0.454 5.011 4.556 0.000 0.000 0.263 62 H C 0.990 176.336 175.328 0.031 0.000 1.168 62 H CA -0.180 55.785 56.048 -0.138 0.000 1.159 62 H CB -0.226 29.523 29.762 -0.022 0.000 1.593 62 H HN 1.326 nan 8.280 nan 0.000 0.580 63 G N 0.906 109.749 108.800 0.071 0.000 2.828 63 G HA2 -0.227 3.733 3.960 0.001 0.000 0.463 63 G HA3 -0.227 3.733 3.960 0.001 0.000 0.463 63 G C -0.440 174.588 174.900 0.214 0.000 1.394 63 G CA -0.298 44.885 45.100 0.137 0.000 0.862 63 G HN 0.382 nan 8.290 nan 0.000 0.540 64 M N 1.148 120.814 119.600 0.109 0.000 2.188 64 M HA 0.555 5.036 4.480 0.001 0.000 0.357 64 M C 0.757 177.097 176.300 0.067 0.000 1.204 64 M CA 0.774 56.127 55.300 0.088 0.000 1.095 64 M CB 1.130 33.744 32.600 0.023 0.000 1.604 64 M HN 2.480 nan 8.290 nan 0.000 0.464 65 G N 2.172 111.003 108.800 0.051 0.000 2.697 65 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 65 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 65 G C 0.106 174.986 174.900 -0.034 0.000 1.179 65 G CA -0.966 44.141 45.100 0.011 0.000 0.765 65 G HN 0.813 nan 8.290 nan 0.000 0.649 66 I N 1.334 121.871 120.570 -0.056 0.000 2.194 66 I HA -0.138 4.032 4.170 0.001 0.000 0.246 66 I C 0.160 176.231 176.117 -0.076 0.000 1.093 66 I CA 1.960 63.210 61.300 -0.085 0.000 1.355 66 I CB -0.690 37.262 38.000 -0.079 0.000 1.046 66 I HN 0.427 nan 8.210 nan 0.000 0.413 67 P HA -0.136 nan 4.420 nan 0.000 0.217 67 P C 1.876 179.115 177.300 -0.100 0.000 1.150 67 P CA 1.328 64.387 63.100 -0.069 0.000 0.832 67 P CB 0.086 31.757 31.700 -0.048 0.000 0.787 68 S N -0.686 114.974 115.700 -0.066 0.000 2.345 68 S HA -0.144 4.326 4.470 0.001 0.000 0.219 68 S C 2.077 176.659 174.600 -0.030 0.000 1.031 68 S CA 1.528 59.696 58.200 -0.053 0.000 0.984 68 S CB -1.222 62.016 63.200 0.064 0.000 0.874 68 S HN 0.346 nan 8.310 nan 0.000 0.451 69 C N 1.023 120.313 119.300 -0.018 0.000 2.432 69 C HA 0.195 4.656 4.460 0.001 0.000 0.282 69 C C 2.663 177.603 174.990 -0.083 0.000 1.388 69 C CA 0.564 59.555 59.018 -0.045 0.000 1.777 69 C CB -1.703 25.811 27.740 -0.377 0.000 1.882 69 C HN 0.461 nan 8.230 nan 0.000 0.520 70 S N 1.476 117.107 115.700 -0.115 0.000 2.402 70 S HA 0.021 4.491 4.470 0.001 0.000 0.229 70 S C 1.692 176.192 174.600 -0.166 0.000 1.021 70 S CA 1.526 59.661 58.200 -0.109 0.000 0.974 70 S CB -0.360 62.792 63.200 -0.080 0.000 0.800 70 S HN 0.710 nan 8.310 nan 0.000 0.484 71 I N 0.094 120.505 120.570 -0.266 0.000 2.163 71 I HA -0.184 3.987 4.170 0.001 0.000 0.240 71 I C 1.994 177.890 176.117 -0.368 0.000 1.081 71 I CA 1.345 62.396 61.300 -0.416 0.000 1.353 71 I CB -0.335 37.211 38.000 -0.757 0.000 1.054 71 I HN 0.250 nan 8.210 nan 0.000 0.407 72 Y N 1.068 121.269 120.300 -0.165 0.000 2.145 72 Y HA -0.251 4.299 4.550 0.001 0.000 0.286 72 Y C 3.071 178.883 175.900 -0.146 0.000 1.145 72 Y CA 1.787 59.807 58.100 -0.133 0.000 1.148 72 Y CB -1.474 36.931 38.460 -0.091 0.000 0.981 72 Y HN 0.300 nan 8.280 nan 0.000 0.507 73 T N -1.611 112.951 114.554 0.014 0.000 2.788 73 T HA -0.182 4.168 4.350 0.001 0.000 0.268 73 T C 1.974 176.602 174.700 -0.120 0.000 1.044 73 T CA 1.342 63.416 62.100 -0.044 0.000 1.139 73 T CB -0.163 68.686 68.868 -0.032 0.000 0.867 73 T HN 0.090 nan 8.240 nan 0.000 0.454 74 K N 1.595 121.866 120.400 -0.215 0.000 2.001 74 K HA -0.114 4.206 4.320 0.001 0.000 0.208 74 K C 2.209 178.616 176.600 -0.322 0.000 1.048 74 K CA 1.742 57.755 56.287 -0.456 0.000 0.932 74 K CB -0.437 31.697 32.500 -0.610 0.000 0.715 74 K HN 0.567 nan 8.250 nan 0.000 0.437 75 E N 0.667 120.767 120.200 -0.167 0.000 2.085 75 E HA -0.158 4.192 4.350 0.001 0.000 0.194 75 E C 2.227 178.890 176.600 0.106 0.000 0.994 75 E CA 1.152 57.541 56.400 -0.018 0.000 0.801 75 E CB -0.094 29.656 29.700 0.084 0.000 0.743 75 E HN 0.248 nan 8.360 nan 0.000 0.453 76 L N 0.540 121.778 121.223 0.026 0.000 2.046 76 L HA -0.204 4.136 4.340 0.001 0.000 0.208 76 L C 2.415 179.319 176.870 0.056 0.000 1.077 76 L CA 1.015 55.859 54.840 0.007 0.000 0.747 76 L CB -0.312 41.623 42.059 -0.208 0.000 0.896 76 L HN 0.179 nan 8.230 nan 0.000 0.432 77 I N -0.496 120.063 120.570 -0.018 0.000 2.202 77 I HA -0.240 3.930 4.170 0.001 0.000 0.242 77 I C 2.631 178.747 176.117 -0.001 0.000 1.091 77 I CA 1.869 63.167 61.300 -0.002 0.000 1.368 77 I CB -0.454 37.540 38.000 -0.009 0.000 1.058 77 I HN 0.398 nan 8.210 nan 0.000 0.410 78 T N -3.350 111.168 114.554 -0.060 0.000 3.043 78 T HA 0.002 4.352 4.350 0.001 0.000 0.263 78 T C 0.889 175.539 174.700 -0.084 0.000 1.094 78 T CA 0.961 63.032 62.100 -0.048 0.000 1.127 78 T CB -0.157 68.666 68.868 -0.075 0.000 0.905 78 T HN 0.214 nan 8.240 nan 0.000 0.490 79 D N -0.769 119.548 120.400 -0.138 0.000 2.500 79 D HA 0.316 4.956 4.640 0.001 0.000 0.217 79 D C -0.066 175.829 176.300 -0.675 0.000 1.159 79 D CA -0.175 53.596 54.000 -0.381 0.000 0.828 79 D CB 0.382 40.883 40.800 -0.498 0.000 1.039 79 D HN 0.442 nan 8.370 nan 0.000 0.512 80 F N -0.432 119.512 119.950 -0.010 0.000 2.817 80 F HA 0.309 4.836 4.527 0.000 0.000 0.319 80 F C 1.547 177.373 175.800 0.044 0.000 1.136 80 F CA -0.482 57.539 58.000 0.036 0.000 1.177 80 F CB 1.175 40.181 39.000 0.010 0.000 1.088 80 F HN -0.019 nan 8.300 nan 0.000 0.520 81 G N 1.290 110.162 108.800 0.120 0.000 2.233 81 G HA2 -0.296 3.665 3.960 0.001 0.000 0.270 81 G HA3 -0.296 3.665 3.960 0.001 0.000 0.270 81 G C 0.133 175.096 174.900 0.105 0.000 1.011 81 G CA 0.305 45.464 45.100 0.098 0.000 0.762 81 G HN 0.185 nan 8.290 nan 0.000 0.511 82 V N -0.144 119.833 119.914 0.105 0.000 2.521 82 V HA 0.216 4.337 4.120 0.001 0.000 0.286 82 V C 1.449 177.579 176.094 0.060 0.000 1.034 82 V CA 1.027 63.373 62.300 0.076 0.000 1.045 82 V CB 1.393 33.233 31.823 0.029 0.000 0.974 82 V HN 0.450 nan 8.190 nan 0.000 0.480 83 K N 2.895 123.331 120.400 0.060 0.000 2.313 83 K HA 0.248 4.568 4.320 0.001 0.000 0.197 83 K C 0.256 176.885 176.600 0.049 0.000 1.061 83 K CA 0.392 56.711 56.287 0.054 0.000 0.980 83 K CB 0.446 32.977 32.500 0.052 0.000 0.888 83 K HN 0.494 nan 8.250 nan 0.000 0.502 84 K N 1.312 121.739 120.400 0.046 0.000 2.397 84 K HA 0.395 4.716 4.320 0.001 0.000 0.253 84 K C -1.101 175.523 176.600 0.040 0.000 0.932 84 K CA -0.570 55.742 56.287 0.041 0.000 0.795 84 K CB 2.251 34.771 32.500 0.034 0.000 1.159 84 K HN -0.131 nan 8.250 nan 0.000 0.424 85 I N 4.493 125.091 120.570 0.046 0.000 2.406 85 I HA 0.412 4.582 4.170 0.001 0.000 0.290 85 I C -0.318 175.833 176.117 0.056 0.000 0.999 85 I CA -0.635 60.693 61.300 0.046 0.000 1.124 85 I CB 1.477 39.507 38.000 0.050 0.000 1.289 85 I HN 0.559 nan 8.210 nan 0.000 0.441 86 I N 5.945 126.541 120.570 0.042 0.000 2.420 86 I HA 0.348 4.518 4.170 0.001 0.000 0.282 86 I C 0.341 176.483 176.117 0.042 0.000 1.019 86 I CA -0.654 60.670 61.300 0.041 0.000 1.130 86 I CB 1.556 39.561 38.000 0.009 0.000 1.262 86 I HN 0.512 nan 8.210 nan 0.000 0.454 87 R N 6.307 126.843 120.500 0.060 0.000 2.389 87 R HA 0.449 4.789 4.340 0.001 0.000 0.295 87 R C -0.726 175.599 176.300 0.042 0.000 1.075 87 R CA -0.289 55.854 56.100 0.071 0.000 1.005 87 R CB 1.011 31.349 30.300 0.064 0.000 0.987 87 R HN 0.512 nan 8.270 nan 0.000 0.452 88 V N 2.330 122.252 119.914 0.014 0.000 2.320 88 V HA 0.667 4.788 4.120 0.001 0.000 0.268 88 V C 0.105 176.167 176.094 -0.055 0.000 1.021 88 V CA -0.379 61.912 62.300 -0.015 0.000 0.813 88 V CB 0.828 32.619 31.823 -0.053 0.000 1.054 88 V HN 0.863 nan 8.190 nan 0.000 0.444 89 G N 2.972 111.772 108.800 0.001 0.000 3.217 89 G HA2 0.836 4.796 3.960 0.001 0.000 0.213 89 G HA3 0.836 4.796 3.960 0.001 0.000 0.213 89 G C -0.396 174.562 174.900 0.097 0.000 1.294 89 G CA -0.146 44.935 45.100 -0.032 0.000 0.987 89 G HN 1.093 nan 8.290 nan 0.000 0.584 90 S N -2.298 113.472 115.700 0.117 0.000 2.677 90 S HA 0.785 5.255 4.470 0.001 0.000 0.304 90 S C -0.230 174.448 174.600 0.130 0.000 1.108 90 S CA -0.203 58.141 58.200 0.239 0.000 0.944 90 S CB 1.131 64.524 63.200 0.322 0.000 1.127 90 S HN 1.858 nan 8.310 nan 0.000 0.511 91 C N -1.226 118.134 119.300 0.101 0.000 3.320 91 C HA 0.967 5.427 4.460 0.001 0.000 0.335 91 C C 0.151 175.135 174.990 -0.011 0.000 1.430 91 C CA -0.401 58.643 59.018 0.044 0.000 1.271 91 C CB 0.766 28.525 27.740 0.032 0.000 1.609 91 C HN 1.304 nan 8.230 nan 0.000 0.457 92 G N 0.217 108.974 108.800 -0.073 0.000 2.415 92 G HA2 0.792 4.753 3.960 0.001 0.000 0.327 92 G HA3 0.792 4.753 3.960 0.001 0.000 0.327 92 G C -0.282 174.468 174.900 -0.249 0.000 1.182 92 G CA 0.105 45.100 45.100 -0.174 0.000 0.924 92 G HN 1.649 nan 8.290 nan 0.000 0.470 93 A N 1.293 123.879 122.820 -0.390 0.000 2.293 93 A HA 0.655 4.975 4.320 0.001 0.000 0.302 93 A C 0.662 177.818 177.584 -0.715 0.000 1.119 93 A CA -0.465 51.268 52.037 -0.507 0.000 0.823 93 A CB 1.849 20.533 19.000 -0.526 0.000 1.097 93 A HN 1.310 nan 8.150 nan 0.000 0.491 94 V N 2.014 121.661 119.914 -0.446 0.000 3.539 94 V HA 0.274 4.394 4.120 0.001 0.000 0.262 94 V C 0.243 176.246 176.094 -0.151 0.000 1.381 94 V CA 0.288 62.402 62.300 -0.309 0.000 1.060 94 V CB -0.290 31.421 31.823 -0.187 0.000 0.842 94 V HN 0.682 nan 8.190 nan 0.000 0.445 95 L N 1.620 122.735 121.223 -0.179 0.000 2.371 95 L HA 0.309 4.649 4.340 0.001 0.000 0.272 95 L C -1.309 175.505 176.870 -0.093 0.000 1.124 95 L CA -1.308 53.423 54.840 -0.182 0.000 0.816 95 L CB 0.897 42.715 42.059 -0.402 0.000 1.129 95 L HN 0.051 nan 8.230 nan 0.000 0.448 96 P HA -0.175 nan 4.420 nan 0.000 0.216 96 P C 0.885 178.204 177.300 0.032 0.000 1.150 96 P CA 1.429 64.545 63.100 0.026 0.000 0.837 96 P CB 0.004 31.731 31.700 0.045 0.000 0.786 97 H N -3.038 116.064 119.070 0.053 0.000 2.547 97 H HA 0.238 4.794 4.556 0.001 0.000 0.266 97 H C -0.023 175.334 175.328 0.047 0.000 0.988 97 H CA -0.231 55.839 56.048 0.037 0.000 1.147 97 H CB -0.980 28.795 29.762 0.021 0.000 1.365 97 H HN -0.130 nan 8.280 nan 0.000 0.589 98 V N 2.863 122.706 119.914 -0.119 0.000 2.364 98 V HA 0.197 4.317 4.120 0.001 0.000 0.272 98 V C -0.071 176.062 176.094 0.064 0.000 1.036 98 V CA -0.811 61.468 62.300 -0.034 0.000 0.880 98 V CB 1.003 32.747 31.823 -0.131 0.000 0.991 98 V HN 0.303 nan 8.190 nan 0.000 0.460 99 K N 4.272 124.709 120.400 0.061 0.000 2.139 99 K HA 0.607 4.928 4.320 0.001 0.000 0.243 99 K C -0.338 176.286 176.600 0.040 0.000 0.983 99 K CA -0.876 55.451 56.287 0.067 0.000 0.890 99 K CB 1.852 34.376 32.500 0.039 0.000 1.090 99 K HN 0.415 nan 8.250 nan 0.000 0.445 100 L N 2.057 123.301 121.223 0.035 0.000 2.483 100 L HA 0.039 4.379 4.340 0.001 0.000 0.276 100 L C 1.133 177.986 176.870 -0.029 0.000 1.213 100 L CA 0.501 55.340 54.840 -0.002 0.000 0.843 100 L CB -0.027 42.029 42.059 -0.006 0.000 1.107 100 L HN 0.672 nan 8.230 nan 0.000 0.487 101 R N -0.573 119.889 120.500 -0.064 0.000 3.489 101 R HA -0.145 4.195 4.340 0.001 0.000 0.489 101 R C -0.365 175.905 176.300 -0.051 0.000 0.770 101 R CA 0.694 56.743 56.100 -0.084 0.000 1.404 101 R CB -1.279 28.980 30.300 -0.069 0.000 2.091 101 R HN 0.680 nan 8.270 nan 0.000 0.456 102 D N 0.768 121.153 120.400 -0.024 0.000 2.423 102 D HA 0.207 4.847 4.640 0.001 0.000 0.238 102 D C -0.083 176.215 176.300 -0.003 0.000 1.142 102 D CA 0.329 54.326 54.000 -0.004 0.000 0.884 102 D CB 0.859 41.666 40.800 0.011 0.000 1.199 102 D HN -0.107 nan 8.370 nan 0.000 0.438 103 V N 2.774 122.694 119.914 0.010 0.000 2.370 103 V HA 0.345 4.466 4.120 0.001 0.000 0.283 103 V C 0.084 176.194 176.094 0.028 0.000 1.023 103 V CA -0.726 61.586 62.300 0.019 0.000 0.857 103 V CB 1.385 33.220 31.823 0.019 0.000 0.985 103 V HN 0.383 nan 8.190 nan 0.000 0.443 104 V N 3.852 123.786 119.914 0.034 0.000 2.628 104 V HA 0.707 4.827 4.120 0.001 0.000 0.306 104 V C -0.555 175.567 176.094 0.046 0.000 1.045 104 V CA -0.733 61.591 62.300 0.039 0.000 0.905 104 V CB 1.900 33.746 31.823 0.037 0.000 0.997 104 V HN 0.647 nan 8.190 nan 0.000 0.436 105 I N 3.828 124.427 120.570 0.048 0.000 2.382 105 I HA 0.577 4.747 4.170 0.001 0.000 0.286 105 I C 0.865 177.026 176.117 0.073 0.000 1.002 105 I CA -0.437 60.895 61.300 0.054 0.000 1.135 105 I CB 1.805 39.826 38.000 0.035 0.000 1.288 105 I HN 0.903 nan 8.210 nan 0.000 0.448 106 G N 5.888 114.750 108.800 0.103 0.000 2.530 106 G HA2 0.241 4.202 3.960 0.001 0.000 0.313 106 G HA3 0.241 4.202 3.960 0.001 0.000 0.313 106 G C 0.654 175.651 174.900 0.163 0.000 0.971 106 G CA -0.443 44.741 45.100 0.139 0.000 1.237 106 G HN 0.793 nan 8.290 nan 0.000 0.446 107 M N 2.923 122.581 119.600 0.098 0.000 2.319 107 M HA 0.169 4.650 4.480 0.001 0.000 0.265 107 M C 0.978 177.300 176.300 0.037 0.000 1.068 107 M CA 1.339 56.670 55.300 0.050 0.000 1.118 107 M CB 0.221 32.853 32.600 0.054 0.000 1.395 107 M HN 0.447 nan 8.290 nan 0.000 0.435 108 G N -0.329 108.535 108.800 0.107 0.000 2.680 108 G HA2 0.721 4.681 3.960 0.001 0.000 0.290 108 G HA3 0.721 4.681 3.960 0.001 0.000 0.290 108 G C -2.069 172.940 174.900 0.183 0.000 1.355 108 G CA -0.369 44.800 45.100 0.116 0.000 0.903 108 G HN 0.331 nan 8.290 nan 0.000 0.474 109 A N -0.416 122.492 122.820 0.147 0.000 2.442 109 A HA 0.598 4.919 4.320 0.001 0.000 0.284 109 A C -0.218 177.341 177.584 -0.042 0.000 1.058 109 A CA -0.531 51.532 52.037 0.044 0.000 0.738 109 A CB 0.392 19.365 19.000 -0.045 0.000 1.242 109 A HN 1.027 nan 8.150 nan 0.000 0.421 110 C N 0.622 119.882 119.300 -0.067 0.000 2.480 110 C HA 0.973 5.433 4.460 0.001 0.000 0.358 110 C C 1.008 175.703 174.990 -0.491 0.000 1.309 110 C CA -0.080 58.856 59.018 -0.136 0.000 2.465 110 C CB 1.265 29.054 27.740 0.082 0.000 2.379 110 C HN 0.996 nan 8.230 nan 0.000 0.642 111 T N -0.645 113.584 114.554 -0.543 0.000 2.786 111 T HA 0.353 4.703 4.350 0.001 0.000 0.316 111 T C -1.005 173.458 174.700 -0.396 0.000 1.503 111 T CA -0.327 61.332 62.100 -0.735 0.000 1.019 111 T CB 1.232 69.874 68.868 -0.376 0.000 1.415 111 T HN 0.796 nan 8.240 nan 0.000 0.496 112 D N 0.611 120.844 120.400 -0.278 0.000 2.440 112 D HA 0.272 4.913 4.640 0.001 0.000 0.216 112 D C 0.705 176.988 176.300 -0.029 0.000 1.150 112 D CA -0.208 53.784 54.000 -0.013 0.000 0.832 112 D CB 0.313 41.209 40.800 0.159 0.000 0.992 112 D HN 0.313 nan 8.370 nan 0.000 0.502 113 S N -0.035 115.618 115.700 -0.078 0.000 2.632 113 S HA 0.260 4.730 4.470 0.001 0.000 0.267 113 S C 0.822 175.406 174.600 -0.027 0.000 1.276 113 S CA -0.499 57.673 58.200 -0.048 0.000 0.998 113 S CB 1.500 64.659 63.200 -0.068 0.000 0.953 113 S HN 0.083 nan 8.310 nan 0.000 0.547 114 K N 1.409 121.800 120.400 -0.015 0.000 2.358 114 K HA 0.118 4.439 4.320 0.001 0.000 0.197 114 K C 1.685 178.283 176.600 -0.004 0.000 1.025 114 K CA 0.557 56.841 56.287 -0.004 0.000 1.104 114 K CB -0.061 32.437 32.500 -0.003 0.000 0.855 114 K HN 0.621 nan 8.250 nan 0.000 0.531 115 V N -1.240 118.667 119.914 -0.013 0.000 2.324 115 V HA -0.321 3.800 4.120 0.001 0.000 0.250 115 V C 1.334 177.421 176.094 -0.011 0.000 1.060 115 V CA 2.012 64.304 62.300 -0.014 0.000 1.042 115 V CB -0.749 31.062 31.823 -0.021 0.000 0.650 115 V HN 0.315 nan 8.190 nan 0.000 0.450 116 N N 0.024 118.727 118.700 0.005 0.000 2.331 116 N HA -0.017 4.723 4.740 0.001 0.000 0.180 116 N C 2.044 177.592 175.510 0.064 0.000 1.019 116 N CA 0.881 53.940 53.050 0.015 0.000 0.881 116 N CB -0.155 38.392 38.487 0.101 0.000 0.972 116 N HN 0.508 nan 8.380 nan 0.000 0.435 117 R N 0.668 121.207 120.500 0.066 0.000 2.115 117 R HA 0.044 4.384 4.340 0.001 0.000 0.226 117 R C 1.924 178.246 176.300 0.037 0.000 1.100 117 R CA 0.722 56.869 56.100 0.078 0.000 0.980 117 R CB -0.143 30.183 30.300 0.045 0.000 0.875 117 R HN 0.275 nan 8.270 nan 0.000 0.445 118 I N 0.333 120.910 120.570 0.011 0.000 2.394 118 I HA -0.237 3.933 4.170 0.001 0.000 0.251 118 I C 2.201 178.310 176.117 -0.014 0.000 1.136 118 I CA 1.299 62.593 61.300 -0.010 0.000 1.425 118 I CB -0.074 37.917 38.000 -0.015 0.000 1.079 118 I HN 0.121 nan 8.210 nan 0.000 0.425 119 R N -0.520 119.976 120.500 -0.006 0.000 2.127 119 R HA -0.022 4.318 4.340 0.001 0.000 0.217 119 R C 0.970 177.313 176.300 0.072 0.000 1.074 119 R CA 0.789 56.876 56.100 -0.022 0.000 0.991 119 R CB 0.068 30.303 30.300 -0.107 0.000 0.895 119 R HN 0.126 nan 8.270 nan 0.000 0.450 120 F N 1.824 121.708 119.950 -0.110 0.000 2.925 120 F HA 0.247 4.775 4.527 0.001 0.000 0.302 120 F C -0.093 175.676 175.800 -0.051 0.000 1.189 120 F CA -0.638 57.330 58.000 -0.053 0.000 1.346 120 F CB 0.037 39.052 39.000 0.026 0.000 0.954 120 F HN -0.176 nan 8.300 nan 0.000 0.506 121 K N 1.213 121.542 120.400 -0.119 0.000 3.077 121 K HA -0.311 4.010 4.320 0.001 0.000 0.264 121 K C 0.271 176.626 176.600 -0.407 0.000 1.008 121 K CA 1.148 57.282 56.287 -0.255 0.000 0.740 121 K CB -1.399 30.914 32.500 -0.311 0.000 1.273 121 K HN 0.607 nan 8.250 nan 0.000 0.477 122 D N -1.097 119.187 120.400 -0.194 0.000 3.059 122 D HA -0.166 4.474 4.640 0.001 0.000 0.220 122 D C 0.033 176.260 176.300 -0.122 0.000 1.169 122 D CA 1.596 55.502 54.000 -0.157 0.000 0.902 122 D CB -0.372 40.318 40.800 -0.184 0.000 1.116 122 D HN 0.575 nan 8.370 nan 0.000 0.417 123 H N -0.244 118.908 119.070 0.136 0.000 2.760 123 H HA 0.495 5.051 4.556 0.001 0.000 0.301 123 H C -0.063 175.441 175.328 0.294 0.000 1.498 123 H CA -0.327 55.833 56.048 0.186 0.000 1.525 123 H CB 0.282 30.136 29.762 0.152 0.000 1.771 123 H HN -0.054 nan 8.280 nan 0.000 0.827 124 D N 0.872 121.528 120.400 0.426 0.000 2.380 124 D HA 0.109 4.749 4.640 0.001 0.000 0.230 124 D C -0.624 175.807 176.300 0.217 0.000 1.154 124 D CA -0.156 53.997 54.000 0.255 0.000 0.859 124 D CB -0.161 40.715 40.800 0.126 0.000 1.045 124 D HN 0.159 nan 8.370 nan 0.000 0.495 125 F N 2.350 122.231 119.950 -0.115 0.000 2.405 125 F HA 0.503 5.031 4.527 0.001 0.000 0.355 125 F C -0.055 175.592 175.800 -0.256 0.000 1.121 125 F CA -1.448 56.238 58.000 -0.524 0.000 1.112 125 F CB 0.883 39.419 39.000 -0.772 0.000 1.126 125 F HN 0.313 nan 8.300 nan 0.000 0.481 126 A N 6.050 128.333 122.820 -0.895 0.000 2.457 126 A HA 0.579 4.899 4.320 0.001 0.000 0.298 126 A C 0.166 177.167 177.584 -0.972 0.000 1.288 126 A CA -0.085 51.553 52.037 -0.665 0.000 0.956 126 A CB -0.917 17.830 19.000 -0.421 0.000 1.135 126 A HN 1.132 nan 8.150 nan 0.000 0.535 127 A N 4.204 126.700 122.820 -0.540 0.000 2.457 127 A HA 0.513 4.834 4.320 0.001 0.000 0.298 127 A C 0.335 177.894 177.584 -0.042 0.000 1.288 127 A CA -0.176 51.744 52.037 -0.195 0.000 0.956 127 A CB -0.826 18.263 19.000 0.148 0.000 1.135 127 A HN 1.189 nan 8.150 nan 0.000 0.535 128 I N -0.665 119.762 120.570 -0.237 0.000 2.846 128 I HA 0.892 5.062 4.170 0.001 0.000 0.307 128 I C 0.261 175.925 176.117 -0.756 0.000 1.053 128 I CA -1.190 59.899 61.300 -0.352 0.000 1.050 128 I CB 2.125 39.977 38.000 -0.247 0.000 1.239 128 I HN 0.468 nan 8.210 nan 0.000 0.439 129 A N 2.272 124.621 122.820 -0.785 0.000 2.246 129 A HA 0.339 4.659 4.320 0.001 0.000 0.291 129 A C -0.604 176.809 177.584 -0.285 0.000 1.103 129 A CA -0.326 51.264 52.037 -0.746 0.000 0.844 129 A CB 0.387 19.104 19.000 -0.471 0.000 1.136 129 A HN 0.887 nan 8.150 nan 0.000 0.500 130 D N -0.848 119.450 120.400 -0.170 0.000 2.348 130 D HA 0.189 4.829 4.640 0.001 0.000 0.253 130 D C 0.661 176.961 176.300 -0.000 0.000 1.161 130 D CA -0.184 53.787 54.000 -0.047 0.000 0.876 130 D CB 0.144 40.928 40.800 -0.027 0.000 1.160 130 D HN 0.355 nan 8.370 nan 0.000 0.459 131 F N 3.625 123.534 119.950 -0.070 0.000 2.095 131 F HA -0.204 4.323 4.527 0.000 0.000 0.298 131 F C 1.603 177.385 175.800 -0.030 0.000 1.104 131 F CA 1.683 59.654 58.000 -0.049 0.000 1.232 131 F CB -0.135 38.841 39.000 -0.040 0.000 0.987 131 F HN 0.452 nan 8.300 nan 0.000 0.475 132 D N 0.106 120.420 120.400 -0.144 0.000 2.123 132 D HA -0.224 4.417 4.640 0.001 0.000 0.196 132 D C 2.391 178.560 176.300 -0.219 0.000 0.992 132 D CA 1.758 55.626 54.000 -0.220 0.000 0.833 132 D CB -0.412 40.365 40.800 -0.039 0.000 0.954 132 D HN 0.363 nan 8.370 nan 0.000 0.455 133 M N -0.096 119.422 119.600 -0.137 0.000 2.175 133 M HA -0.119 4.362 4.480 0.001 0.000 0.264 133 M C 2.220 178.442 176.300 -0.129 0.000 1.063 133 M CA 0.701 55.941 55.300 -0.100 0.000 1.119 133 M CB 0.032 32.601 32.600 -0.051 0.000 1.377 133 M HN -0.092 nan 8.290 nan 0.000 0.415 134 V N 0.138 119.942 119.914 -0.183 0.000 2.307 134 V HA -0.255 3.865 4.120 0.001 0.000 0.245 134 V C 2.433 178.393 176.094 -0.223 0.000 1.045 134 V CA 1.808 64.006 62.300 -0.169 0.000 1.024 134 V CB -0.839 30.892 31.823 -0.155 0.000 0.651 134 V HN 0.482 nan 8.190 nan 0.000 0.449 135 R N 0.393 120.650 120.500 -0.405 0.000 2.081 135 R HA -0.194 4.147 4.340 0.001 0.000 0.235 135 R C 2.196 178.383 176.300 -0.188 0.000 1.131 135 R CA 1.971 57.856 56.100 -0.358 0.000 0.960 135 R CB -0.366 29.600 30.300 -0.556 0.000 0.856 135 R HN 0.520 nan 8.270 nan 0.000 0.436 136 N N 0.794 119.396 118.700 -0.164 0.000 2.069 136 N HA -0.173 4.567 4.740 0.001 0.000 0.191 136 N C 1.647 177.118 175.510 -0.064 0.000 1.031 136 N CA 1.759 54.754 53.050 -0.091 0.000 0.852 136 N CB -0.491 37.953 38.487 -0.071 0.000 1.018 136 N HN 0.336 nan 8.380 nan 0.000 0.423 137 A N 0.601 123.381 122.820 -0.067 0.000 1.930 137 A HA -0.054 4.266 4.320 0.001 0.000 0.217 137 A C 2.531 180.095 177.584 -0.033 0.000 1.175 137 A CA 1.183 53.194 52.037 -0.043 0.000 0.627 137 A CB -0.708 18.271 19.000 -0.035 0.000 0.815 137 A HN 0.111 nan 8.150 nan 0.000 0.443 138 V N 0.643 120.529 119.914 -0.046 0.000 2.295 138 V HA -0.241 3.880 4.120 0.001 0.000 0.246 138 V C 2.179 178.260 176.094 -0.021 0.000 1.049 138 V CA 2.344 64.626 62.300 -0.030 0.000 1.024 138 V CB -0.789 31.010 31.823 -0.039 0.000 0.648 138 V HN 0.496 nan 8.190 nan 0.000 0.447 139 D N 0.412 120.794 120.400 -0.030 0.000 2.117 139 D HA -0.106 4.534 4.640 0.001 0.000 0.197 139 D C 2.243 178.540 176.300 -0.004 0.000 0.987 139 D CA 1.625 55.615 54.000 -0.016 0.000 0.829 139 D CB -0.464 40.323 40.800 -0.022 0.000 0.961 139 D HN 0.416 nan 8.370 nan 0.000 0.460 140 A N 1.246 124.062 122.820 -0.006 0.000 1.883 140 A HA -0.131 4.190 4.320 0.001 0.000 0.217 140 A C 2.344 179.935 177.584 0.011 0.000 1.186 140 A CA 2.629 54.669 52.037 0.006 0.000 0.624 140 A CB -0.955 18.044 19.000 -0.000 0.000 0.822 140 A HN 0.240 nan 8.150 nan 0.000 0.444 141 A N -0.264 122.558 122.820 0.005 0.000 1.892 141 A HA -0.254 4.067 4.320 0.001 0.000 0.218 141 A C 2.175 179.767 177.584 0.014 0.000 1.188 141 A CA 2.289 54.332 52.037 0.010 0.000 0.631 141 A CB -0.568 18.436 19.000 0.007 0.000 0.822 141 A HN 0.583 nan 8.150 nan 0.000 0.447 142 K N -0.465 119.941 120.400 0.010 0.000 2.057 142 K HA -0.106 4.214 4.320 0.001 0.000 0.207 142 K C 2.133 178.742 176.600 0.016 0.000 1.049 142 K CA 1.289 57.583 56.287 0.012 0.000 0.931 142 K CB -0.353 32.152 32.500 0.009 0.000 0.714 142 K HN 0.377 nan 8.250 nan 0.000 0.440 143 A N 0.950 123.780 122.820 0.017 0.000 2.019 143 A HA -0.095 4.225 4.320 0.001 0.000 0.219 143 A C 1.901 179.501 177.584 0.027 0.000 1.164 143 A CA 1.177 53.227 52.037 0.022 0.000 0.644 143 A CB -0.344 18.671 19.000 0.025 0.000 0.805 143 A HN 0.349 nan 8.150 nan 0.000 0.449 144 L N -1.335 119.906 121.223 0.030 0.000 2.592 144 L HA 0.220 4.561 4.340 0.001 0.000 0.227 144 L C 1.587 178.475 176.870 0.030 0.000 1.127 144 L CA 0.444 55.305 54.840 0.036 0.000 0.884 144 L CB -0.086 41.999 42.059 0.043 0.000 1.065 144 L HN 0.541 nan 8.230 nan 0.000 0.457 145 G N 1.216 110.030 108.800 0.024 0.000 2.179 145 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 145 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 145 G C 0.141 175.053 174.900 0.020 0.000 1.010 145 G CA 0.103 45.215 45.100 0.020 0.000 0.736 145 G HN 0.333 nan 8.290 nan 0.000 0.513 146 I N 0.578 121.161 120.570 0.021 0.000 2.412 146 I HA 0.330 4.500 4.170 0.001 0.000 0.296 146 I C -0.192 175.935 176.117 0.017 0.000 0.987 146 I CA -1.075 60.236 61.300 0.019 0.000 1.180 146 I CB 1.220 39.233 38.000 0.022 0.000 1.340 146 I HN -0.114 nan 8.210 nan 0.000 0.455 147 D N 4.657 125.067 120.400 0.016 0.000 2.339 147 D HA 0.619 5.260 4.640 0.001 0.000 0.245 147 D C -0.325 175.987 176.300 0.019 0.000 1.115 147 D CA 0.117 54.128 54.000 0.018 0.000 0.917 147 D CB 1.595 42.406 40.800 0.019 0.000 1.192 147 D HN 0.672 nan 8.370 nan 0.000 0.428 148 A N 1.558 124.391 122.820 0.022 0.000 2.530 148 A HA 0.465 4.786 4.320 0.001 0.000 0.297 148 A C -0.714 176.888 177.584 0.030 0.000 1.059 148 A CA -0.830 51.222 52.037 0.025 0.000 0.782 148 A CB 1.111 20.122 19.000 0.019 0.000 1.301 148 A HN 0.429 nan 8.150 nan 0.000 0.394 149 R N 0.802 121.325 120.500 0.039 0.000 2.486 149 R HA 0.652 4.992 4.340 0.001 0.000 0.286 149 R C -0.831 175.496 176.300 0.046 0.000 0.999 149 R CA -0.667 55.461 56.100 0.047 0.000 0.993 149 R CB 1.836 32.175 30.300 0.064 0.000 1.084 149 R HN 0.404 nan 8.270 nan 0.000 0.487 150 V N 1.836 121.779 119.914 0.048 0.000 2.417 150 V HA 0.769 4.889 4.120 0.001 0.000 0.291 150 V C 0.520 176.650 176.094 0.060 0.000 1.024 150 V CA -0.238 62.092 62.300 0.050 0.000 0.861 150 V CB 1.324 33.174 31.823 0.044 0.000 0.985 150 V HN 1.085 nan 8.190 nan 0.000 0.436 151 G N 3.927 112.767 108.800 0.066 0.000 2.393 151 G HA2 0.196 4.156 3.960 0.001 0.000 0.264 151 G HA3 0.196 4.156 3.960 0.001 0.000 0.264 151 G C -1.476 173.473 174.900 0.081 0.000 1.221 151 G CA -0.689 44.454 45.100 0.072 0.000 0.912 151 G HN 0.447 nan 8.290 nan 0.000 0.483 152 N N 0.263 119.015 118.700 0.087 0.000 2.518 152 N HA 0.669 5.409 4.740 0.001 0.000 0.283 152 N C -0.323 175.249 175.510 0.103 0.000 1.119 152 N CA -0.147 52.961 53.050 0.097 0.000 0.983 152 N CB 1.343 39.894 38.487 0.106 0.000 1.139 152 N HN 0.410 nan 8.380 nan 0.000 0.465 153 L N 0.946 122.229 121.223 0.101 0.000 2.304 153 L HA 0.578 4.918 4.340 0.001 0.000 0.268 153 L C -0.762 176.192 176.870 0.140 0.000 1.010 153 L CA -0.984 53.916 54.840 0.100 0.000 0.813 153 L CB 1.393 43.483 42.059 0.051 0.000 1.315 153 L HN 0.388 nan 8.230 nan 0.000 0.445 154 F N 0.058 120.010 119.950 0.003 0.000 2.507 154 F HA 0.396 4.923 4.527 0.000 0.000 0.328 154 F C -0.452 175.342 175.800 -0.011 0.000 1.136 154 F CA -0.368 57.633 58.000 0.002 0.000 0.930 154 F CB 1.694 40.706 39.000 0.020 0.000 1.166 154 F HN 0.214 nan 8.300 nan 0.000 0.436 155 S N 5.450 120.862 115.700 -0.480 0.000 2.404 155 S HA 0.710 5.180 4.470 0.001 0.000 0.309 155 S C -0.037 174.354 174.600 -0.348 0.000 1.076 155 S CA -0.557 57.468 58.200 -0.292 0.000 1.095 155 S CB 0.746 63.783 63.200 -0.271 0.000 0.972 155 S HN 0.784 nan 8.310 nan 0.000 0.484 156 A N 2.309 125.130 122.820 0.001 0.000 2.304 156 A HA 0.504 4.824 4.320 0.001 0.000 0.301 156 A C 0.531 178.156 177.584 0.069 0.000 1.132 156 A CA -0.578 51.545 52.037 0.142 0.000 0.819 156 A CB 0.405 19.591 19.000 0.309 0.000 1.094 156 A HN 0.622 nan 8.150 nan 0.000 0.492 157 D N 0.380 120.819 120.400 0.066 0.000 2.271 157 D HA 0.109 4.749 4.640 0.001 0.000 0.206 157 D C 0.017 176.370 176.300 0.088 0.000 0.967 157 D CA 1.149 55.180 54.000 0.052 0.000 0.867 157 D CB 0.101 40.921 40.800 0.034 0.000 0.960 157 D HN 0.453 nan 8.370 nan 0.000 0.509 158 L N 1.093 122.381 121.223 0.107 0.000 2.318 158 L HA 0.244 4.585 4.340 0.001 0.000 0.277 158 L C 0.599 177.552 176.870 0.138 0.000 1.008 158 L CA -0.677 54.242 54.840 0.132 0.000 0.846 158 L CB 1.682 43.808 42.059 0.112 0.000 1.220 158 L HN -0.122 nan 8.230 nan 0.000 0.423 159 F N 3.466 123.396 119.950 -0.033 0.000 2.171 159 F HA -0.138 4.389 4.527 0.000 0.000 0.300 159 F C 0.519 176.156 175.800 -0.272 0.000 1.090 159 F CA 1.186 59.075 58.000 -0.186 0.000 1.293 159 F CB 0.178 38.977 39.000 -0.335 0.000 1.013 159 F HN 0.274 nan 8.300 nan 0.000 0.486 160 Y N 0.907 121.385 120.300 0.297 0.000 2.804 160 Y HA 0.295 4.845 4.550 0.001 0.000 0.330 160 Y C 0.381 176.341 175.900 0.101 0.000 1.092 160 Y CA -0.915 57.296 58.100 0.185 0.000 1.315 160 Y CB 0.261 38.848 38.460 0.211 0.000 1.188 160 Y HN -0.183 nan 8.280 nan 0.000 0.512 161 S N 4.163 119.951 115.700 0.146 0.000 2.545 161 S HA 0.283 4.753 4.470 0.001 0.000 0.275 161 S C -0.977 173.650 174.600 0.044 0.000 1.299 161 S CA -1.213 57.018 58.200 0.052 0.000 1.048 161 S CB 0.782 63.926 63.200 -0.094 0.000 0.938 161 S HN 0.546 nan 8.310 nan 0.000 0.496 162 P HA 0.165 nan 4.420 nan 0.000 0.245 162 P C -0.439 176.849 177.300 -0.020 0.000 1.206 162 P CA 0.286 63.398 63.100 0.020 0.000 0.781 162 P CB 0.010 31.724 31.700 0.024 0.000 0.994 163 D N 0.408 120.761 120.400 -0.079 0.000 2.479 163 D HA 0.293 4.933 4.640 0.001 0.000 0.247 163 D C 1.399 177.561 176.300 -0.229 0.000 1.119 163 D CA -0.575 53.350 54.000 -0.124 0.000 0.922 163 D CB 0.221 40.940 40.800 -0.135 0.000 1.014 163 D HN -0.046 nan 8.370 nan 0.000 0.510 164 G N 2.235 110.964 108.800 -0.119 0.000 2.484 164 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 164 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 164 G C 1.180 176.034 174.900 -0.077 0.000 1.130 164 G CA 0.043 45.099 45.100 -0.073 0.000 0.784 164 G HN 0.451 nan 8.290 nan 0.000 0.543 165 E N 0.207 120.359 120.200 -0.081 0.000 2.204 165 E HA -0.115 4.236 4.350 0.001 0.000 0.194 165 E C 2.244 178.782 176.600 -0.104 0.000 0.989 165 E CA 0.685 57.056 56.400 -0.049 0.000 0.824 165 E CB -0.120 29.560 29.700 -0.033 0.000 0.756 165 E HN 0.374 nan 8.360 nan 0.000 0.477 166 M N -0.387 119.067 119.600 -0.244 0.000 2.346 166 M HA -0.100 4.380 4.480 0.001 0.000 0.263 166 M C 1.456 177.575 176.300 -0.302 0.000 1.064 166 M CA 1.202 56.318 55.300 -0.307 0.000 1.083 166 M CB -0.532 31.809 32.600 -0.432 0.000 1.399 166 M HN 0.079 nan 8.290 nan 0.000 0.435 167 F N -0.258 119.608 119.950 -0.141 0.000 2.293 167 F HA -0.183 4.344 4.527 0.001 0.000 0.300 167 F C 1.787 177.530 175.800 -0.095 0.000 1.086 167 F CA 0.469 58.379 58.000 -0.149 0.000 1.375 167 F CB -0.396 38.532 39.000 -0.120 0.000 1.045 167 F HN 0.173 nan 8.300 nan 0.000 0.516 168 D N 0.017 120.479 120.400 0.103 0.000 2.144 168 D HA -0.121 4.519 4.640 0.001 0.000 0.200 168 D C 2.415 178.748 176.300 0.055 0.000 0.978 168 D CA 1.006 55.046 54.000 0.066 0.000 0.833 168 D CB -0.559 40.270 40.800 0.048 0.000 0.961 168 D HN 0.083 nan 8.370 nan 0.000 0.470 169 V N 0.766 120.705 119.914 0.042 0.000 2.358 169 V HA -0.203 3.917 4.120 0.001 0.000 0.246 169 V C 2.474 178.649 176.094 0.136 0.000 1.047 169 V CA 1.210 63.570 62.300 0.100 0.000 1.035 169 V CB -0.389 31.459 31.823 0.042 0.000 0.658 169 V HN 0.181 nan 8.190 nan 0.000 0.452 170 M N -0.304 119.309 119.600 0.021 0.000 2.086 170 M HA -0.229 4.252 4.480 0.001 0.000 0.261 170 M C 2.330 178.671 176.300 0.069 0.000 1.067 170 M CA 2.210 57.518 55.300 0.013 0.000 1.116 170 M CB -0.479 32.065 32.600 -0.093 0.000 1.348 170 M HN 0.407 nan 8.290 nan 0.000 0.407 171 E N 0.744 120.972 120.200 0.046 0.000 2.058 171 E HA -0.289 4.061 4.350 0.001 0.000 0.194 171 E C 1.906 178.513 176.600 0.012 0.000 0.997 171 E CA 1.619 58.032 56.400 0.022 0.000 0.801 171 E CB 0.030 29.740 29.700 0.016 0.000 0.746 171 E HN 0.156 nan 8.360 nan 0.000 0.450 172 K N 0.030 120.433 120.400 0.004 0.000 2.113 172 K HA -0.193 4.127 4.320 0.001 0.000 0.208 172 K C 1.079 177.511 176.600 -0.279 0.000 1.047 172 K CA 1.571 57.789 56.287 -0.114 0.000 0.928 172 K CB -0.463 31.978 32.500 -0.099 0.000 0.716 172 K HN 0.276 nan 8.250 nan 0.000 0.446 173 Y N -0.236 120.077 120.300 0.022 0.000 2.532 173 Y HA 0.261 4.811 4.550 0.001 0.000 0.283 173 Y C 1.030 176.954 175.900 0.040 0.000 1.181 173 Y CA 0.223 58.341 58.100 0.031 0.000 1.256 173 Y CB 0.457 38.938 38.460 0.035 0.000 1.112 173 Y HN 0.305 nan 8.280 nan 0.000 0.521 174 G N 0.650 109.497 108.800 0.079 0.000 2.176 174 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 174 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 174 G C -0.057 174.896 174.900 0.088 0.000 1.024 174 G CA -0.231 44.917 45.100 0.079 0.000 0.755 174 G HN 0.149 nan 8.290 nan 0.000 0.507 175 I N 0.683 121.307 120.570 0.090 0.000 2.668 175 I HA 0.078 4.249 4.170 0.001 0.000 0.285 175 I C 1.960 178.099 176.117 0.036 0.000 1.168 175 I CA -0.119 61.234 61.300 0.088 0.000 1.424 175 I CB 0.589 38.648 38.000 0.097 0.000 1.377 175 I HN 0.106 nan 8.210 nan 0.000 0.560 176 L N 5.496 126.745 121.223 0.043 0.000 2.162 176 L HA 0.154 4.494 4.340 0.001 0.000 0.205 176 L C 1.115 177.973 176.870 -0.019 0.000 1.086 176 L CA 0.519 55.364 54.840 0.009 0.000 0.778 176 L CB -0.189 41.891 42.059 0.036 0.000 0.928 176 L HN 0.762 nan 8.230 nan 0.000 0.446 177 G N -0.846 107.962 108.800 0.014 0.000 2.733 177 G HA2 0.509 4.469 3.960 0.001 0.000 0.297 177 G HA3 0.509 4.469 3.960 0.001 0.000 0.297 177 G C -1.728 173.200 174.900 0.047 0.000 1.422 177 G CA -0.323 44.776 45.100 -0.002 0.000 0.942 177 G HN -0.268 nan 8.290 nan 0.000 0.510 178 V N 1.847 121.773 119.914 0.021 0.000 2.350 178 V HA 0.572 4.693 4.120 0.001 0.000 0.276 178 V C 0.071 176.209 176.094 0.073 0.000 1.028 178 V CA -0.337 62.018 62.300 0.092 0.000 0.860 178 V CB 0.506 32.361 31.823 0.053 0.000 0.990 178 V HN 1.035 nan 8.190 nan 0.000 0.453 179 E N 4.473 124.733 120.200 0.100 0.000 2.419 179 E HA 0.663 5.013 4.350 0.001 0.000 0.222 179 E C -0.378 176.264 176.600 0.069 0.000 0.826 179 E CA -0.854 55.591 56.400 0.075 0.000 0.903 179 E CB 1.349 31.078 29.700 0.048 0.000 1.838 179 E HN 0.288 nan 8.360 nan 0.000 0.403 180 M N -0.570 119.054 119.600 0.040 0.000 2.540 180 M HA 0.345 4.826 4.480 0.001 0.000 0.404 180 M C -0.371 175.896 176.300 -0.056 0.000 1.133 180 M CA 0.197 55.505 55.300 0.013 0.000 0.900 180 M CB 0.805 33.445 32.600 0.067 0.000 1.540 180 M HN 0.468 nan 8.290 nan 0.000 0.539 181 E N 0.090 120.225 120.200 -0.108 0.000 2.489 181 E HA 0.330 4.680 4.350 0.001 0.000 0.208 181 E C 1.803 178.236 176.600 -0.278 0.000 0.814 181 E CA 0.687 56.968 56.400 -0.199 0.000 1.348 181 E CB 0.029 29.559 29.700 -0.284 0.000 1.334 181 E HN 0.289 nan 8.360 nan 0.000 0.672 182 A N 1.839 124.470 122.820 -0.315 0.000 1.882 182 A HA -0.313 4.008 4.320 0.001 0.000 0.220 182 A C 2.395 179.573 177.584 -0.677 0.000 1.253 182 A CA 2.933 54.627 52.037 -0.571 0.000 0.664 182 A CB -1.302 17.412 19.000 -0.477 0.000 0.838 182 A HN 0.306 nan 8.150 nan 0.000 0.460 183 A N -1.180 121.408 122.820 -0.386 0.000 1.986 183 A HA 0.069 4.389 4.320 0.001 0.000 0.220 183 A C 2.421 179.937 177.584 -0.113 0.000 1.171 183 A CA 2.249 54.167 52.037 -0.198 0.000 0.640 183 A CB -1.399 17.507 19.000 -0.157 0.000 0.811 183 A HN 0.962 nan 8.150 nan 0.000 0.451 184 G N -0.125 108.581 108.800 -0.158 0.000 2.394 184 G HA2 -0.126 3.835 3.960 0.001 0.000 0.214 184 G HA3 -0.126 3.835 3.960 0.001 0.000 0.214 184 G C 1.517 176.376 174.900 -0.069 0.000 1.176 184 G CA 1.000 46.042 45.100 -0.097 0.000 0.786 184 G HN 0.479 nan 8.290 nan 0.000 0.533 185 I N -0.506 119.976 120.570 -0.146 0.000 2.226 185 I HA -0.183 3.987 4.170 0.001 0.000 0.245 185 I C 2.466 178.664 176.117 0.135 0.000 1.100 185 I CA 1.034 62.297 61.300 -0.062 0.000 1.374 185 I CB -0.320 37.598 38.000 -0.137 0.000 1.057 185 I HN 0.237 nan 8.210 nan 0.000 0.413 186 Y N 0.579 120.895 120.300 0.027 0.000 2.293 186 Y HA -0.157 4.394 4.550 0.001 0.000 0.291 186 Y C 2.694 178.668 175.900 0.124 0.000 1.137 186 Y CA 0.337 58.481 58.100 0.073 0.000 1.202 186 Y CB -0.511 37.988 38.460 0.065 0.000 0.990 186 Y HN 0.211 nan 8.280 nan 0.000 0.537 187 G N -0.338 108.611 108.800 0.247 0.000 2.402 187 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 187 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 187 G C 1.675 176.617 174.900 0.069 0.000 1.162 187 G CA 0.953 46.118 45.100 0.108 0.000 0.777 187 G HN 0.220 nan 8.290 nan 0.000 0.539 188 V N 1.536 121.528 119.914 0.129 0.000 2.358 188 V HA -0.107 4.014 4.120 0.001 0.000 0.246 188 V C 3.326 179.577 176.094 0.262 0.000 1.047 188 V CA 1.940 64.380 62.300 0.234 0.000 1.035 188 V CB -0.730 31.191 31.823 0.164 0.000 0.658 188 V HN 0.460 nan 8.190 nan 0.000 0.452 189 A N -0.071 122.863 122.820 0.190 0.000 1.940 189 A HA -0.147 4.173 4.320 0.001 0.000 0.219 189 A C 2.385 180.046 177.584 0.128 0.000 1.176 189 A CA 2.196 54.332 52.037 0.165 0.000 0.631 189 A CB -0.678 18.414 19.000 0.153 0.000 0.814 189 A HN 0.575 nan 8.150 nan 0.000 0.446 190 A N -0.689 122.192 122.820 0.101 0.000 1.897 190 A HA -0.105 4.215 4.320 0.001 0.000 0.215 190 A C 2.044 179.595 177.584 -0.055 0.000 1.181 190 A CA 1.599 53.659 52.037 0.039 0.000 0.620 190 A CB -0.446 18.582 19.000 0.045 0.000 0.821 190 A HN 0.645 nan 8.150 nan 0.000 0.443 191 E N -1.246 118.882 120.200 -0.120 0.000 2.072 191 E HA -0.123 4.227 4.350 0.001 0.000 0.191 191 E C 0.887 177.197 176.600 -0.484 0.000 0.985 191 E CA 1.043 57.237 56.400 -0.344 0.000 0.801 191 E CB -0.105 29.304 29.700 -0.485 0.000 0.750 191 E HN 0.639 nan 8.360 nan 0.000 0.452 192 F N -0.501 119.442 119.950 -0.011 0.000 2.695 192 F HA 0.323 4.850 4.527 0.000 0.000 0.303 192 F C 1.051 176.855 175.800 0.006 0.000 1.091 192 F CA 0.394 58.392 58.000 -0.003 0.000 1.300 192 F CB 1.245 40.244 39.000 -0.002 0.000 1.071 192 F HN 0.102 nan 8.300 nan 0.000 0.578 193 G N 1.161 110.028 108.800 0.111 0.000 2.289 193 G HA2 0.033 3.993 3.960 0.001 0.000 0.280 193 G HA3 0.033 3.993 3.960 0.001 0.000 0.280 193 G C -0.034 174.921 174.900 0.091 0.000 1.089 193 G CA -0.002 45.148 45.100 0.083 0.000 0.939 193 G HN 0.706 nan 8.290 nan 0.000 0.499 194 A N -0.581 122.298 122.820 0.098 0.000 2.539 194 A HA 0.998 5.318 4.320 0.001 0.000 0.272 194 A C -0.050 177.576 177.584 0.070 0.000 1.286 194 A CA -0.597 51.489 52.037 0.082 0.000 0.792 194 A CB 1.252 20.304 19.000 0.087 0.000 1.355 194 A HN 0.489 nan 8.150 nan 0.000 0.472 195 K N -0.982 119.454 120.400 0.060 0.000 2.375 195 K HA 0.745 5.065 4.320 0.001 0.000 0.249 195 K C -0.867 175.767 176.600 0.056 0.000 0.942 195 K CA -0.365 55.949 56.287 0.045 0.000 0.806 195 K CB 2.463 34.982 32.500 0.031 0.000 1.227 195 K HN 1.010 nan 8.250 nan 0.000 0.430 196 A N 1.761 124.611 122.820 0.051 0.000 2.594 196 A HA 0.858 5.178 4.320 0.001 0.000 0.291 196 A C -2.085 175.562 177.584 0.106 0.000 1.105 196 A CA -0.643 51.461 52.037 0.112 0.000 0.694 196 A CB 1.564 20.701 19.000 0.227 0.000 1.291 196 A HN 0.529 nan 8.150 nan 0.000 0.410 197 L N -0.152 121.186 121.223 0.193 0.000 2.545 197 L HA 0.747 5.087 4.340 0.001 0.000 0.258 197 L C -1.002 176.000 176.870 0.219 0.000 0.942 197 L CA 0.281 55.242 54.840 0.200 0.000 0.855 197 L CB 2.432 44.532 42.059 0.068 0.000 1.374 197 L HN 0.683 nan 8.230 nan 0.000 0.411 198 T N 5.633 120.338 114.554 0.252 0.000 2.792 198 T HA 0.713 5.064 4.350 0.001 0.000 0.280 198 T C -0.469 174.287 174.700 0.092 0.000 0.990 198 T CA -0.127 62.043 62.100 0.117 0.000 0.960 198 T CB 0.780 69.657 68.868 0.014 0.000 0.939 198 T HN 0.432 nan 8.240 nan 0.000 0.439 199 I N 2.170 122.777 120.570 0.062 0.000 2.509 199 I HA 0.598 4.768 4.170 0.001 0.000 0.293 199 I C -0.448 175.706 176.117 0.062 0.000 1.020 199 I CA -0.741 60.592 61.300 0.054 0.000 1.088 199 I CB 1.823 39.844 38.000 0.036 0.000 1.267 199 I HN 0.566 nan 8.210 nan 0.000 0.430 200 C N 2.597 121.939 119.300 0.069 0.000 2.994 200 C HA 0.640 5.101 4.460 0.001 0.000 0.304 200 C C -0.048 175.002 174.990 0.100 0.000 1.273 200 C CA -0.460 58.615 59.018 0.095 0.000 1.537 200 C CB 2.407 30.193 27.740 0.078 0.000 2.001 200 C HN 0.695 nan 8.230 nan 0.000 0.471 201 T N 1.661 116.306 114.554 0.151 0.000 2.786 201 T HA 0.367 4.718 4.350 0.001 0.000 0.283 201 T C -0.275 174.447 174.700 0.037 0.000 0.992 201 T CA -0.252 61.886 62.100 0.064 0.000 0.954 201 T CB 1.074 69.928 68.868 -0.024 0.000 0.934 201 T HN 0.463 nan 8.240 nan 0.000 0.440 202 V N 4.391 124.299 119.914 -0.010 0.000 2.434 202 V HA 0.053 4.173 4.120 0.001 0.000 0.281 202 V C 1.457 177.526 176.094 -0.042 0.000 1.005 202 V CA 0.495 62.781 62.300 -0.023 0.000 1.089 202 V CB 0.168 31.969 31.823 -0.037 0.000 0.978 202 V HN 1.121 nan 8.190 nan 0.000 0.474 203 S N 1.938 117.634 115.700 -0.006 0.000 2.523 203 S HA 0.176 4.646 4.470 0.001 0.000 0.217 203 S C 0.265 174.868 174.600 0.006 0.000 0.996 203 S CA -0.062 58.133 58.200 -0.009 0.000 0.921 203 S CB 0.084 63.336 63.200 0.087 0.000 0.829 203 S HN 0.894 nan 8.310 nan 0.000 0.495 204 D N -0.526 119.869 120.400 -0.008 0.000 2.623 204 D HA 0.149 4.789 4.640 0.001 0.000 0.241 204 D C -1.836 174.434 176.300 -0.049 0.000 1.241 204 D CA -0.469 53.525 54.000 -0.010 0.000 0.788 204 D CB 0.808 41.600 40.800 -0.014 0.000 1.413 204 D HN 0.109 nan 8.370 nan 0.000 0.429 205 H N 1.430 120.442 119.070 -0.097 0.000 2.587 205 H HA 0.338 4.894 4.556 0.000 0.000 0.325 205 H C 0.900 176.106 175.328 -0.203 0.000 1.012 205 H CA -0.489 55.483 56.048 -0.126 0.000 1.213 205 H CB 1.496 31.212 29.762 -0.077 0.000 1.431 205 H HN 0.449 nan 8.280 nan 0.000 0.492 206 I N 3.284 123.662 120.570 -0.320 0.000 2.335 206 I HA -0.287 3.883 4.170 0.001 0.000 0.251 206 I C 1.973 177.946 176.117 -0.239 0.000 1.129 206 I CA 1.041 62.078 61.300 -0.438 0.000 1.402 206 I CB 0.093 37.638 38.000 -0.759 0.000 1.069 206 I HN 0.374 nan 8.210 nan 0.000 0.424 207 R N 0.368 120.952 120.500 0.141 0.000 2.057 207 R HA -0.055 4.285 4.340 0.001 0.000 0.224 207 R C 2.468 178.933 176.300 0.276 0.000 1.136 207 R CA 1.872 58.080 56.100 0.180 0.000 0.968 207 R CB -1.022 29.376 30.300 0.163 0.000 0.863 207 R HN 0.433 nan 8.270 nan 0.000 0.433 208 T N -2.933 111.714 114.554 0.155 0.000 3.023 208 T HA -0.048 4.303 4.350 0.001 0.000 0.266 208 T C 0.005 174.860 174.700 0.257 0.000 1.093 208 T CA 0.936 63.073 62.100 0.063 0.000 1.129 208 T CB -0.152 68.609 68.868 -0.177 0.000 0.899 208 T HN 0.434 nan 8.240 nan 0.000 0.491 209 H N 0.077 119.152 119.070 0.009 0.000 3.237 209 H HA -0.096 4.460 4.556 0.000 0.000 0.231 209 H C 0.133 175.471 175.328 0.017 0.000 1.148 209 H CA 0.659 56.712 56.048 0.009 0.000 1.155 209 H CB -2.256 27.508 29.762 0.003 0.000 1.210 209 H HN 0.729 nan 8.280 nan 0.000 0.317 210 E N 1.422 121.693 120.200 0.119 0.000 2.383 210 E HA 0.179 4.530 4.350 0.001 0.000 0.264 210 E C -0.020 176.614 176.600 0.057 0.000 1.050 210 E CA -0.264 56.178 56.400 0.070 0.000 0.896 210 E CB 0.542 30.266 29.700 0.041 0.000 0.982 210 E HN 0.230 nan 8.360 nan 0.000 0.424 211 Q N 1.796 121.621 119.800 0.043 0.000 2.433 211 Q HA 0.255 4.595 4.340 0.001 0.000 0.279 211 Q C -0.148 175.862 176.000 0.016 0.000 1.105 211 Q CA -0.760 55.064 55.803 0.035 0.000 0.815 211 Q CB 1.598 30.363 28.738 0.046 0.000 1.403 211 Q HN 0.776 nan 8.270 nan 0.000 0.435 219 T N -3.824 110.678 114.554 -0.087 0.000 10.265 219 T HA -0.312 4.039 4.350 0.001 0.000 0.414 219 T C 1.050 175.776 174.700 0.043 0.000 1.478 219 T CA 2.935 65.092 62.100 0.096 0.000 2.460 219 T CB -1.875 67.037 68.868 0.074 0.000 2.923 219 T HN 0.675 nan 8.240 nan 0.000 1.128 220 T N 0.517 115.023 114.554 -0.080 0.000 2.995 220 T HA 0.262 4.613 4.350 0.001 0.000 0.269 220 T C 1.100 175.552 174.700 -0.413 0.000 1.091 220 T CA 1.328 63.256 62.100 -0.286 0.000 1.128 220 T CB -0.358 68.216 68.868 -0.490 0.000 0.891 220 T HN 0.650 nan 8.240 nan 0.000 0.492 221 F N 1.288 121.242 119.950 0.005 0.000 2.727 221 F HA 0.323 4.850 4.527 0.001 0.000 0.302 221 F C 1.877 177.707 175.800 0.050 0.000 1.097 221 F CA -0.624 57.383 58.000 0.012 0.000 1.330 221 F CB -0.400 38.591 39.000 -0.016 0.000 1.084 221 F HN 0.000 nan 8.300 nan 0.000 0.578 222 N N 0.882 119.726 118.700 0.240 0.000 2.104 222 N HA -0.186 4.555 4.740 0.001 0.000 0.190 222 N C 1.367 176.979 175.510 0.170 0.000 1.024 222 N CA 1.639 54.868 53.050 0.299 0.000 0.853 222 N CB -0.328 38.374 38.487 0.358 0.000 1.008 222 N HN 0.254 nan 8.380 nan 0.000 0.424 223 D N 0.871 121.334 120.400 0.105 0.000 2.117 223 D HA -0.130 4.510 4.640 0.001 0.000 0.197 223 D C 1.960 178.280 176.300 0.033 0.000 0.987 223 D CA 0.528 54.568 54.000 0.067 0.000 0.829 223 D CB -0.247 40.576 40.800 0.039 0.000 0.961 223 D HN 0.292 nan 8.370 nan 0.000 0.460 224 M N 0.259 119.882 119.600 0.038 0.000 2.086 224 M HA -0.163 4.317 4.480 0.001 0.000 0.261 224 M C 2.026 178.300 176.300 -0.043 0.000 1.067 224 M CA 1.444 56.759 55.300 0.026 0.000 1.116 224 M CB -0.086 32.571 32.600 0.094 0.000 1.348 224 M HN -0.074 nan 8.290 nan 0.000 0.407 225 I N 0.226 120.739 120.570 -0.095 0.000 2.264 225 I HA -0.315 3.855 4.170 0.001 0.000 0.248 225 I C 2.486 178.372 176.117 -0.385 0.000 1.111 225 I CA 1.467 62.580 61.300 -0.313 0.000 1.382 225 I CB -0.542 37.106 38.000 -0.587 0.000 1.060 225 I HN 0.395 nan 8.210 nan 0.000 0.418 226 K N 1.334 121.595 120.400 -0.232 0.000 2.155 226 K HA -0.080 4.241 4.320 0.001 0.000 0.203 226 K C 2.092 178.640 176.600 -0.086 0.000 1.052 226 K CA 1.001 57.220 56.287 -0.114 0.000 0.948 226 K CB 0.054 32.610 32.500 0.095 0.000 0.728 226 K HN 0.234 nan 8.250 nan 0.000 0.448 227 I N 0.782 121.316 120.570 -0.060 0.000 2.226 227 I HA -0.260 3.911 4.170 0.001 0.000 0.245 227 I C 2.419 178.494 176.117 -0.071 0.000 1.100 227 I CA 1.121 62.397 61.300 -0.039 0.000 1.374 227 I CB -0.380 37.608 38.000 -0.019 0.000 1.057 227 I HN 0.233 nan 8.210 nan 0.000 0.413 228 A N 1.181 123.938 122.820 -0.106 0.000 1.865 228 A HA -0.188 4.132 4.320 0.001 0.000 0.217 228 A C 2.295 179.785 177.584 -0.157 0.000 1.191 228 A CA 1.550 53.517 52.037 -0.115 0.000 0.623 228 A CB -0.980 17.942 19.000 -0.129 0.000 0.826 228 A HN 0.364 nan 8.150 nan 0.000 0.444 229 L N -0.663 120.393 121.223 -0.278 0.000 2.046 229 L HA -0.181 4.160 4.340 0.001 0.000 0.208 229 L C 2.650 179.384 176.870 -0.227 0.000 1.077 229 L CA 1.367 55.955 54.840 -0.420 0.000 0.747 229 L CB -0.549 40.922 42.059 -0.981 0.000 0.896 229 L HN 0.370 nan 8.230 nan 0.000 0.432 230 E N -0.096 120.037 120.200 -0.111 0.000 2.150 230 E HA -0.151 4.199 4.350 0.001 0.000 0.193 230 E C 2.386 178.998 176.600 0.020 0.000 0.985 230 E CA 1.462 57.888 56.400 0.042 0.000 0.814 230 E CB -0.136 29.605 29.700 0.068 0.000 0.752 230 E HN 0.553 nan 8.360 nan 0.000 0.466 231 S N 0.365 116.053 115.700 -0.020 0.000 2.402 231 S HA -0.084 4.387 4.470 0.001 0.000 0.229 231 S C 2.231 176.825 174.600 -0.011 0.000 1.021 231 S CA 0.952 59.141 58.200 -0.019 0.000 0.974 231 S CB -0.468 62.712 63.200 -0.035 0.000 0.800 231 S HN 0.029 nan 8.310 nan 0.000 0.484 232 V N 2.348 122.254 119.914 -0.012 0.000 2.358 232 V HA -0.104 4.016 4.120 0.001 0.000 0.246 232 V C 2.588 178.701 176.094 0.031 0.000 1.047 232 V CA 1.732 64.035 62.300 0.005 0.000 1.035 232 V CB -0.889 30.935 31.823 0.001 0.000 0.658 232 V HN 0.478 nan 8.190 nan 0.000 0.452 233 L N -0.691 120.566 121.223 0.057 0.000 2.042 233 L HA -0.219 4.122 4.340 0.001 0.000 0.210 233 L C 2.456 179.353 176.870 0.045 0.000 1.076 233 L CA 1.622 56.505 54.840 0.072 0.000 0.749 233 L CB -0.650 41.477 42.059 0.113 0.000 0.893 233 L HN 0.306 nan 8.230 nan 0.000 0.432 234 L N -0.349 120.893 121.223 0.032 0.000 2.083 234 L HA -0.142 4.198 4.340 0.001 0.000 0.209 234 L C 2.671 179.547 176.870 0.010 0.000 1.083 234 L CA 1.351 56.201 54.840 0.017 0.000 0.752 234 L CB -1.075 40.987 42.059 0.005 0.000 0.899 234 L HN 0.330 nan 8.230 nan 0.000 0.433 235 G N -0.670 108.134 108.800 0.006 0.000 2.432 235 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 235 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 235 G C 1.125 176.034 174.900 0.015 0.000 1.135 235 G CA 0.658 45.760 45.100 0.004 0.000 0.767 235 G HN 0.313 nan 8.290 nan 0.000 0.550 236 D N 0.818 121.232 120.400 0.023 0.000 2.310 236 D HA 0.121 4.761 4.640 0.001 0.000 0.212 236 D C 1.841 178.156 176.300 0.025 0.000 0.965 236 D CA 1.270 55.287 54.000 0.028 0.000 0.879 236 D CB 0.069 40.890 40.800 0.036 0.000 0.921 236 D HN 0.499 nan 8.370 nan 0.000 0.510 237 K N 0.000 120.413 120.400 0.022 0.000 2.780 237 K HA 0.000 4.320 4.320 0.001 0.000 0.191 237 K CA 0.000 56.299 56.287 0.019 0.000 0.838 237 K CB 0.000 32.511 32.500 0.019 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543