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 1njf_1_B DATA FIRST_RESID 5 DATA SEQUENCE VLARKWRPQT FADVVGQEHV LTALANGLSL GRIHHAYLFS GTRGVGKTSI DATA SEQUENCE ARLLAKGLNC ETGITATPCG VCDNCREIEQ GRFVDLIEID AASRTKVEDT DATA SEQUENCE RDLLDNVQYA PARGRFKVYL IDEVHMLSRH SFNALLKTLE EPPEHVKFLL DATA SEQUENCE ATTDPQKLPV TILSRCLQFH LKALDVEQIR HQLEHILNEE HIAHEPRALQ DATA SEQUENCE LLARAAEGSL RDALSLTDQA IASGDGQVST QAVSAMLGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.136 176.094 0.071 0.000 1.182 5 V CA 0.000 62.323 62.300 0.039 0.000 1.235 5 V CB 0.000 31.840 31.823 0.028 0.000 1.184 6 L N 1.697 122.973 121.223 0.089 0.000 2.081 6 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 6 L C 2.893 179.871 176.870 0.180 0.000 1.080 6 L CA 2.581 57.521 54.840 0.167 0.000 0.754 6 L CB -0.587 41.514 42.059 0.069 0.000 0.893 6 L HN 1.049 nan 8.230 nan 0.000 0.433 7 A N 0.207 123.084 122.820 0.095 0.000 1.883 7 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 7 A C 2.361 179.988 177.584 0.072 0.000 1.186 7 A CA 2.109 54.194 52.037 0.079 0.000 0.624 7 A CB -0.467 18.558 19.000 0.041 0.000 0.822 7 A HN 0.316 nan 8.150 nan 0.000 0.444 8 R N 0.155 120.683 120.500 0.047 0.000 2.075 8 R HA -0.011 4.327 4.340 -0.003 0.000 0.226 8 R C 2.110 178.404 176.300 -0.011 0.000 1.114 8 R CA 2.039 58.147 56.100 0.014 0.000 0.972 8 R CB -0.538 29.764 30.300 0.002 0.000 0.869 8 R HN 0.520 nan 8.270 nan 0.000 0.437 9 K N -1.167 119.232 120.400 -0.002 0.000 2.097 9 K HA -0.139 4.179 4.320 -0.003 0.000 0.206 9 K C 0.205 176.635 176.600 -0.283 0.000 1.049 9 K CA 1.359 57.581 56.287 -0.109 0.000 0.933 9 K CB -0.097 32.379 32.500 -0.040 0.000 0.717 9 K HN 0.223 nan 8.250 nan 0.000 0.442 10 W N 1.924 123.200 121.300 -0.040 0.000 2.987 10 W HA 0.269 4.926 4.660 -0.004 0.000 0.441 10 W C -0.229 176.272 176.519 -0.030 0.000 0.853 10 W CA -0.712 56.610 57.345 -0.037 0.000 2.222 10 W CB 0.316 29.750 29.460 -0.044 0.000 1.139 10 W HN -0.105 nan 8.180 nan 0.000 0.819 11 R N 1.390 121.903 120.500 0.022 0.000 2.389 11 R HA 0.189 4.528 4.340 -0.003 0.000 0.295 11 R C -2.192 174.101 176.300 -0.012 0.000 1.075 11 R CA -1.580 54.526 56.100 0.010 0.000 1.005 11 R CB 0.426 30.709 30.300 -0.027 0.000 0.987 11 R HN -0.207 nan 8.270 nan 0.000 0.452 12 P HA -0.065 nan 4.420 nan 0.000 0.258 12 P C -0.462 176.822 177.300 -0.026 0.000 1.187 12 P CA 0.356 63.455 63.100 -0.001 0.000 0.767 12 P CB 0.829 32.511 31.700 -0.030 0.000 0.770 13 Q N 0.816 120.605 119.800 -0.019 0.000 2.396 13 Q HA 0.080 4.418 4.340 -0.003 0.000 0.209 13 Q C 0.920 176.929 176.000 0.016 0.000 0.906 13 Q CA 0.864 56.652 55.803 -0.026 0.000 0.927 13 Q CB 0.244 28.951 28.738 -0.052 0.000 1.069 13 Q HN 0.528 nan 8.270 nan 0.000 0.523 14 T N -4.260 110.325 114.554 0.051 0.000 2.865 14 T HA 0.437 4.785 4.350 -0.003 0.000 0.294 14 T C 0.371 175.193 174.700 0.204 0.000 1.119 14 T CA -0.687 61.487 62.100 0.124 0.000 1.007 14 T CB 0.456 69.368 68.868 0.073 0.000 1.225 14 T HN -0.210 nan 8.240 nan 0.000 0.515 15 F N 0.926 120.844 119.950 -0.053 0.000 2.269 15 F HA 0.153 4.676 4.527 -0.005 0.000 0.301 15 F C 2.804 178.579 175.800 -0.041 0.000 1.082 15 F CA 1.104 59.070 58.000 -0.056 0.000 1.360 15 F CB -1.052 37.917 39.000 -0.052 0.000 1.041 15 F HN 0.833 nan 8.300 nan 0.000 0.512 16 A N -0.500 122.416 122.820 0.161 0.000 1.968 16 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 16 A C 1.848 179.458 177.584 0.043 0.000 1.169 16 A CA 1.578 53.662 52.037 0.078 0.000 0.638 16 A CB -0.595 18.440 19.000 0.057 0.000 0.812 16 A HN 0.197 nan 8.150 nan 0.000 0.446 17 D N -0.280 120.152 120.400 0.052 0.000 2.312 17 D HA 0.026 4.664 4.640 -0.003 0.000 0.211 17 D C 0.464 176.781 176.300 0.028 0.000 0.964 17 D CA 0.412 54.444 54.000 0.054 0.000 0.877 17 D CB -0.181 40.663 40.800 0.074 0.000 0.924 17 D HN 0.194 nan 8.370 nan 0.000 0.515 18 V N 1.784 121.692 119.914 -0.010 0.000 2.555 18 V HA 0.115 4.233 4.120 -0.003 0.000 0.286 18 V C 0.622 176.696 176.094 -0.034 0.000 1.044 18 V CA -0.700 61.572 62.300 -0.048 0.000 1.026 18 V CB 1.445 33.191 31.823 -0.128 0.000 0.981 18 V HN -0.043 nan 8.190 nan 0.000 0.480 19 V N 3.710 123.609 119.914 -0.025 0.000 2.617 19 V HA 0.852 4.970 4.120 -0.003 0.000 0.298 19 V C 1.092 177.170 176.094 -0.026 0.000 1.048 19 V CA 0.333 62.623 62.300 -0.017 0.000 0.964 19 V CB 0.816 32.641 31.823 0.004 0.000 1.004 19 V HN 1.490 nan 8.190 nan 0.000 0.466 20 G N 3.379 112.161 108.800 -0.029 0.000 2.180 20 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.263 20 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.263 20 G C 0.350 175.231 174.900 -0.032 0.000 0.989 20 G CA 0.750 45.831 45.100 -0.031 0.000 0.692 20 G HN 1.036 nan 8.290 nan 0.000 0.526 21 Q N -0.465 119.309 119.800 -0.045 0.000 2.233 21 Q HA 0.330 4.668 4.340 -0.003 0.000 0.340 21 Q C 1.390 177.367 176.000 -0.039 0.000 0.899 21 Q CA 0.152 55.938 55.803 -0.027 0.000 1.139 21 Q CB 0.507 29.218 28.738 -0.045 0.000 1.273 21 Q HN 0.620 nan 8.270 nan 0.000 0.431 22 E N -0.072 120.071 120.200 -0.094 0.000 2.065 22 E HA -0.222 4.126 4.350 -0.003 0.000 0.201 22 E C 1.451 178.004 176.600 -0.078 0.000 1.016 22 E CA 1.675 57.993 56.400 -0.136 0.000 0.818 22 E CB -0.135 29.399 29.700 -0.276 0.000 0.749 22 E HN 0.441 nan 8.360 nan 0.000 0.453 23 H N -0.291 118.824 119.070 0.076 0.000 2.353 23 H HA -0.006 4.552 4.556 0.004 0.000 0.300 23 H C 2.287 177.712 175.328 0.161 0.000 1.090 23 H CA 1.314 57.427 56.048 0.109 0.000 1.327 23 H CB -0.547 29.277 29.762 0.105 0.000 1.383 23 H HN 0.040 nan 8.280 nan 0.000 0.508 24 V N 0.925 121.001 119.914 0.269 0.000 2.307 24 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 24 V C 2.622 178.761 176.094 0.075 0.000 1.045 24 V CA 1.053 63.509 62.300 0.261 0.000 1.024 24 V CB -0.523 31.411 31.823 0.186 0.000 0.651 24 V HN 0.164 nan 8.190 nan 0.000 0.449 25 L N -0.040 121.188 121.223 0.009 0.000 2.042 25 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 25 L C 2.596 179.559 176.870 0.155 0.000 1.076 25 L CA 2.312 57.146 54.840 -0.009 0.000 0.749 25 L CB -1.578 40.465 42.059 -0.026 0.000 0.893 25 L HN 0.355 nan 8.230 nan 0.000 0.432 26 T N -0.645 114.003 114.554 0.157 0.000 2.777 26 T HA -0.133 4.215 4.350 -0.003 0.000 0.266 26 T C 1.882 176.707 174.700 0.209 0.000 1.040 26 T CA 1.273 63.477 62.100 0.174 0.000 1.141 26 T CB -0.257 68.705 68.868 0.157 0.000 0.868 26 T HN 0.412 nan 8.240 nan 0.000 0.444 27 A N 0.754 123.733 122.820 0.265 0.000 1.968 27 A HA 0.181 4.499 4.320 -0.003 0.000 0.217 27 A C 2.248 180.065 177.584 0.389 0.000 1.169 27 A CA 0.724 52.962 52.037 0.335 0.000 0.638 27 A CB -0.617 18.644 19.000 0.436 0.000 0.812 27 A HN 0.459 nan 8.150 nan 0.000 0.446 28 L N -0.964 120.426 121.223 0.279 0.000 2.072 28 L HA -0.081 4.257 4.340 -0.003 0.000 0.205 28 L C 2.829 179.870 176.870 0.284 0.000 1.079 28 L CA 1.297 56.244 54.840 0.178 0.000 0.752 28 L CB -0.401 41.533 42.059 -0.209 0.000 0.906 28 L HN 0.425 nan 8.230 nan 0.000 0.436 29 A N -0.373 122.633 122.820 0.310 0.000 1.897 29 A HA -0.244 4.074 4.320 -0.003 0.000 0.215 29 A C 2.033 179.684 177.584 0.111 0.000 1.181 29 A CA 1.692 53.833 52.037 0.173 0.000 0.620 29 A CB -0.831 18.233 19.000 0.106 0.000 0.821 29 A HN 0.577 nan 8.150 nan 0.000 0.443 30 N N -0.229 118.557 118.700 0.144 0.000 2.120 30 N HA -0.145 4.593 4.740 -0.003 0.000 0.188 30 N C 1.887 177.478 175.510 0.135 0.000 1.024 30 N CA 1.271 54.393 53.050 0.119 0.000 0.852 30 N CB -0.254 38.310 38.487 0.129 0.000 1.003 30 N HN 0.415 nan 8.380 nan 0.000 0.424 31 G N 1.382 110.299 108.800 0.194 0.000 2.418 31 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.217 31 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.217 31 G C 1.684 176.697 174.900 0.189 0.000 1.158 31 G CA 0.297 45.528 45.100 0.218 0.000 0.771 31 G HN 0.205 nan 8.290 nan 0.000 0.545 32 L N 0.627 121.956 121.223 0.178 0.000 2.027 32 L HA -0.078 4.260 4.340 -0.003 0.000 0.206 32 L C 3.211 180.127 176.870 0.077 0.000 1.074 32 L CA 1.276 56.194 54.840 0.130 0.000 0.745 32 L CB -0.416 41.692 42.059 0.082 0.000 0.898 32 L HN 0.163 nan 8.230 nan 0.000 0.433 33 S N -0.082 115.648 115.700 0.050 0.000 2.383 33 S HA -0.115 4.353 4.470 -0.003 0.000 0.229 33 S C 1.722 176.347 174.600 0.042 0.000 1.030 33 S CA 1.143 59.360 58.200 0.028 0.000 1.002 33 S CB -0.220 62.989 63.200 0.015 0.000 0.829 33 S HN 0.306 nan 8.310 nan 0.000 0.467 34 L N 0.637 121.897 121.223 0.062 0.000 2.612 34 L HA 0.203 4.541 4.340 -0.003 0.000 0.230 34 L C 1.637 178.540 176.870 0.055 0.000 1.140 34 L CA 0.306 55.179 54.840 0.056 0.000 0.896 34 L CB -0.540 41.557 42.059 0.064 0.000 1.065 34 L HN 0.497 nan 8.230 nan 0.000 0.447 35 G N 0.895 109.734 108.800 0.065 0.000 2.155 35 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.257 35 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.257 35 G C 0.400 175.331 174.900 0.051 0.000 0.983 35 G CA -0.113 45.024 45.100 0.062 0.000 0.676 35 G HN 0.423 nan 8.290 nan 0.000 0.528 36 R N 0.499 121.039 120.500 0.067 0.000 2.429 36 R HA 0.353 4.691 4.340 -0.003 0.000 0.302 36 R C 0.334 176.651 176.300 0.029 0.000 1.268 36 R CA -0.240 55.870 56.100 0.018 0.000 1.090 36 R CB 0.231 30.580 30.300 0.082 0.000 1.102 36 R HN 0.218 nan 8.270 nan 0.000 0.522 37 I N 2.990 123.518 120.570 -0.070 0.000 2.392 37 I HA 0.283 4.451 4.170 -0.003 0.000 0.295 37 I C 0.804 176.723 176.117 -0.330 0.000 0.985 37 I CA -0.553 60.741 61.300 -0.009 0.000 1.221 37 I CB 1.173 39.203 38.000 0.049 0.000 1.366 37 I HN 0.461 nan 8.210 nan 0.000 0.467 38 H N 4.332 123.294 119.070 -0.180 0.000 2.710 38 H HA 0.376 4.931 4.556 -0.003 0.000 0.361 38 H C 0.487 175.618 175.328 -0.328 0.000 1.175 38 H CA -0.648 55.156 56.048 -0.407 0.000 1.206 38 H CB 2.123 31.490 29.762 -0.658 0.000 1.750 38 H HN 0.512 nan 8.280 nan 0.000 0.553 39 H N 0.123 119.196 119.070 0.005 0.000 2.436 39 H HA 0.185 4.739 4.556 -0.003 0.000 0.294 39 H C 0.372 175.778 175.328 0.131 0.000 1.048 39 H CA 0.881 56.962 56.048 0.056 0.000 1.353 39 H CB 0.515 30.318 29.762 0.068 0.000 1.414 39 H HN 0.556 nan 8.280 nan 0.000 0.536 40 A N 0.079 122.986 122.820 0.145 0.000 2.486 40 A HA 0.568 4.886 4.320 -0.003 0.000 0.300 40 A C -1.742 175.808 177.584 -0.057 0.000 1.048 40 A CA -0.574 51.571 52.037 0.181 0.000 0.696 40 A CB 1.386 20.491 19.000 0.174 0.000 1.278 40 A HN 0.073 nan 8.150 nan 0.000 0.405 41 Y N 0.347 120.678 120.300 0.051 0.000 2.462 41 Y HA 0.692 5.239 4.550 -0.005 0.000 0.346 41 Y C -0.265 175.508 175.900 -0.212 0.000 0.976 41 Y CA -0.793 57.248 58.100 -0.098 0.000 1.044 41 Y CB 2.234 40.676 38.460 -0.029 0.000 1.230 41 Y HN 0.731 nan 8.280 nan 0.000 0.455 42 L N 3.400 124.459 121.223 -0.274 0.000 2.365 42 L HA 0.683 5.021 4.340 -0.003 0.000 0.273 42 L C -1.934 174.601 176.870 -0.558 0.000 1.000 42 L CA -0.701 53.980 54.840 -0.265 0.000 0.819 42 L CB 1.226 43.194 42.059 -0.153 0.000 1.284 42 L HN 0.558 nan 8.230 nan 0.000 0.418 43 F N 2.915 122.916 119.950 0.084 0.000 2.496 43 F HA 0.449 4.973 4.527 -0.006 0.000 0.341 43 F C 0.247 176.055 175.800 0.013 0.000 1.134 43 F CA -0.483 57.549 58.000 0.052 0.000 0.968 43 F CB 2.029 41.055 39.000 0.043 0.000 1.205 43 F HN 0.411 nan 8.300 nan 0.000 0.436 44 S N 1.621 117.370 115.700 0.082 0.000 2.689 44 S HA 1.034 5.502 4.470 -0.003 0.000 0.306 44 S C -0.186 174.478 174.600 0.106 0.000 1.104 44 S CA -0.428 57.812 58.200 0.067 0.000 0.973 44 S CB 2.161 65.364 63.200 0.005 0.000 1.121 44 S HN 1.363 nan 8.310 nan 0.000 0.523 45 G N -0.046 108.809 108.800 0.092 0.000 2.347 45 G HA2 0.328 4.286 3.960 -0.003 0.000 0.321 45 G HA3 0.328 4.286 3.960 -0.003 0.000 0.321 45 G C -0.393 174.544 174.900 0.062 0.000 1.412 45 G CA -0.308 44.845 45.100 0.089 0.000 0.990 45 G HN 1.193 nan 8.290 nan 0.000 0.637 46 T N -0.356 114.229 114.554 0.052 0.000 2.791 46 T HA 0.405 4.753 4.350 -0.003 0.000 0.323 46 T C 1.355 176.079 174.700 0.040 0.000 1.082 46 T CA 0.766 62.890 62.100 0.039 0.000 1.084 46 T CB 0.010 68.898 68.868 0.033 0.000 0.992 46 T HN 0.946 nan 8.240 nan 0.000 0.547 47 R N 1.702 122.224 120.500 0.036 0.000 2.623 47 R HA 0.371 4.709 4.340 -0.003 0.000 0.271 47 R C 1.158 177.474 176.300 0.027 0.000 1.043 47 R CA 0.098 56.220 56.100 0.036 0.000 1.083 47 R CB -0.573 29.748 30.300 0.036 0.000 0.974 47 R HN 1.061 nan 8.270 nan 0.000 0.436 48 G N 1.516 110.330 108.800 0.023 0.000 2.249 48 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.273 48 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.273 48 G C 0.450 175.355 174.900 0.008 0.000 1.036 48 G CA 0.378 45.486 45.100 0.014 0.000 0.824 48 G HN 0.876 nan 8.290 nan 0.000 0.504 49 V N -3.784 116.136 119.914 0.009 0.000 3.621 49 V HA 0.678 4.796 4.120 -0.003 0.000 0.285 49 V C 1.591 177.675 176.094 -0.015 0.000 1.346 49 V CA 1.015 63.318 62.300 0.005 0.000 1.104 49 V CB 0.238 32.074 31.823 0.021 0.000 0.913 49 V HN 2.133 nan 8.190 nan 0.000 0.432 50 G N 0.620 109.402 108.800 -0.031 0.000 2.145 50 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.145 50 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.145 50 G C 0.548 175.371 174.900 -0.127 0.000 1.017 50 G CA 0.236 45.289 45.100 -0.077 0.000 0.682 50 G HN 0.439 nan 8.290 nan 0.000 0.504 51 K N 0.051 120.406 120.400 -0.075 0.000 2.002 51 K HA -0.083 4.235 4.320 -0.003 0.000 0.209 51 K C 2.818 179.299 176.600 -0.199 0.000 1.048 51 K CA 2.062 58.296 56.287 -0.089 0.000 0.930 51 K CB -0.339 32.188 32.500 0.046 0.000 0.714 51 K HN 0.519 nan 8.250 nan 0.000 0.438 52 T N -1.284 113.202 114.554 -0.112 0.000 2.985 52 T HA 0.013 4.361 4.350 -0.003 0.000 0.266 52 T C 2.111 176.703 174.700 -0.180 0.000 1.076 52 T CA 1.035 63.063 62.100 -0.120 0.000 1.135 52 T CB -0.021 68.824 68.868 -0.038 0.000 0.890 52 T HN -0.061 nan 8.240 nan 0.000 0.480 53 S N 1.599 117.193 115.700 -0.176 0.000 2.356 53 S HA 0.060 4.528 4.470 -0.003 0.000 0.223 53 S C 1.936 176.363 174.600 -0.289 0.000 1.032 53 S CA 1.242 59.334 58.200 -0.180 0.000 1.005 53 S CB -0.462 62.654 63.200 -0.140 0.000 0.867 53 S HN 0.489 nan 8.310 nan 0.000 0.449 54 I N 1.553 121.867 120.570 -0.427 0.000 2.252 54 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 54 I C 2.692 178.383 176.117 -0.710 0.000 1.102 54 I CA 1.002 61.921 61.300 -0.636 0.000 1.385 54 I CB -0.519 37.017 38.000 -0.774 0.000 1.064 54 I HN 0.263 nan 8.210 nan 0.000 0.414 55 A N 0.726 123.077 122.820 -0.781 0.000 1.908 55 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 55 A C 2.416 179.854 177.584 -0.244 0.000 1.181 55 A CA 1.592 53.309 52.037 -0.532 0.000 0.627 55 A CB -0.594 18.238 19.000 -0.280 0.000 0.818 55 A HN 0.308 nan 8.150 nan 0.000 0.445 56 R N -0.891 119.489 120.500 -0.200 0.000 2.092 56 R HA 0.021 4.359 4.340 -0.003 0.000 0.231 56 R C 2.030 178.269 176.300 -0.101 0.000 1.119 56 R CA 1.165 57.197 56.100 -0.113 0.000 0.970 56 R CB -0.386 29.860 30.300 -0.090 0.000 0.864 56 R HN 0.546 nan 8.270 nan 0.000 0.440 57 L N 0.371 121.510 121.223 -0.139 0.000 2.093 57 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 57 L C 2.335 179.238 176.870 0.056 0.000 1.085 57 L CA 0.586 55.407 54.840 -0.031 0.000 0.755 57 L CB -0.383 41.619 42.059 -0.095 0.000 0.904 57 L HN 0.203 nan 8.230 nan 0.000 0.435 58 L N 0.288 121.476 121.223 -0.059 0.000 1.994 58 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 58 L C 2.665 179.514 176.870 -0.035 0.000 1.071 58 L CA 2.128 56.946 54.840 -0.036 0.000 0.745 58 L CB -0.886 41.068 42.059 -0.175 0.000 0.892 58 L HN 0.136 nan 8.230 nan 0.000 0.431 59 A N -0.533 122.260 122.820 -0.045 0.000 1.917 59 A HA -0.308 4.010 4.320 -0.003 0.000 0.219 59 A C 2.487 180.079 177.584 0.013 0.000 1.182 59 A CA 2.219 54.257 52.037 0.002 0.000 0.633 59 A CB -0.739 18.270 19.000 0.014 0.000 0.819 59 A HN 0.546 nan 8.150 nan 0.000 0.448 60 K N -0.881 119.507 120.400 -0.021 0.000 2.057 60 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 60 K C 1.990 178.571 176.600 -0.032 0.000 1.049 60 K CA 1.361 57.613 56.287 -0.059 0.000 0.931 60 K CB -0.459 32.007 32.500 -0.057 0.000 0.714 60 K HN 0.426 nan 8.250 nan 0.000 0.440 61 G N 0.799 109.606 108.800 0.013 0.000 2.421 61 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.217 61 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.217 61 G C 1.412 176.340 174.900 0.048 0.000 1.143 61 G CA 0.256 45.360 45.100 0.007 0.000 0.784 61 G HN 0.188 nan 8.290 nan 0.000 0.541 62 L N 0.265 121.545 121.223 0.094 0.000 2.217 62 L HA 0.068 4.406 4.340 -0.003 0.000 0.211 62 L C 1.856 178.905 176.870 0.298 0.000 1.107 62 L CA 0.588 55.569 54.840 0.235 0.000 0.783 62 L CB -0.063 42.127 42.059 0.218 0.000 0.919 62 L HN 0.129 nan 8.230 nan 0.000 0.442 63 N N -1.385 117.409 118.700 0.157 0.000 2.184 63 N HA 0.042 4.780 4.740 -0.003 0.000 0.206 63 N C 0.139 175.638 175.510 -0.019 0.000 1.151 63 N CA -0.057 53.051 53.050 0.097 0.000 0.878 63 N CB 0.278 38.844 38.487 0.131 0.000 1.014 63 N HN 0.162 nan 8.380 nan 0.000 0.512 64 C N 1.833 121.112 119.300 -0.035 0.000 2.563 64 C HA -0.001 4.457 4.460 -0.003 0.000 0.411 64 C C 1.980 176.941 174.990 -0.049 0.000 1.386 64 C CA 0.064 59.041 59.018 -0.067 0.000 1.703 64 C CB -0.163 27.542 27.740 -0.058 0.000 2.596 64 C HN 0.470 nan 8.230 nan 0.000 0.605 65 E N 1.304 121.470 120.200 -0.057 0.000 2.153 65 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 65 E C 2.091 178.669 176.600 -0.035 0.000 0.988 65 E CA 1.892 58.268 56.400 -0.041 0.000 0.811 65 E CB -0.011 29.666 29.700 -0.038 0.000 0.746 65 E HN 1.002 nan 8.360 nan 0.000 0.466 66 T N -2.098 112.433 114.554 -0.038 0.000 3.007 66 T HA 0.133 4.481 4.350 -0.003 0.000 0.270 66 T C 0.910 175.594 174.700 -0.026 0.000 1.107 66 T CA 0.521 62.602 62.100 -0.032 0.000 1.118 66 T CB 0.137 68.983 68.868 -0.036 0.000 0.889 66 T HN 0.295 nan 8.240 nan 0.000 0.506 67 G N 0.546 109.332 108.800 -0.024 0.000 2.343 67 G HA2 0.138 4.096 3.960 -0.003 0.000 0.465 67 G HA3 0.138 4.096 3.960 -0.003 0.000 0.465 67 G C -1.069 173.834 174.900 0.005 0.000 1.282 67 G CA -0.736 44.357 45.100 -0.011 0.000 0.996 67 G HN 0.431 nan 8.290 nan 0.000 0.521 68 I N 2.447 123.037 120.570 0.034 0.000 2.471 68 I HA 0.266 4.434 4.170 -0.003 0.000 0.294 68 I C 0.764 176.893 176.117 0.019 0.000 1.123 68 I CA 0.318 61.658 61.300 0.067 0.000 1.336 68 I CB -0.293 37.785 38.000 0.129 0.000 1.430 68 I HN 0.565 nan 8.210 nan 0.000 0.533 69 T N 2.508 117.050 114.554 -0.020 0.000 2.924 69 T HA 0.556 4.904 4.350 -0.003 0.000 0.291 69 T C 0.692 175.285 174.700 -0.178 0.000 1.045 69 T CA -0.743 61.306 62.100 -0.086 0.000 1.015 69 T CB 2.258 71.063 68.868 -0.105 0.000 1.103 69 T HN 0.484 nan 8.240 nan 0.000 0.496 70 A N 0.676 123.314 122.820 -0.303 0.000 2.238 70 A HA 0.314 4.632 4.320 -0.003 0.000 0.210 70 A C 1.341 178.413 177.584 -0.852 0.000 1.179 70 A CA 0.471 52.087 52.037 -0.702 0.000 0.827 70 A CB -0.372 18.289 19.000 -0.565 0.000 0.856 70 A HN 0.952 nan 8.150 nan 0.000 0.488 71 T N -1.129 113.181 114.554 -0.408 0.000 3.427 71 T HA 0.502 4.850 4.350 -0.003 0.000 0.306 71 T C -2.965 171.640 174.700 -0.157 0.000 1.733 71 T CA -1.950 59.988 62.100 -0.271 0.000 1.599 71 T CB 0.319 69.079 68.868 -0.180 0.000 0.964 71 T HN -0.040 nan 8.240 nan 0.000 0.701 72 P HA 0.023 nan 4.420 nan 0.000 0.264 72 P C 1.569 178.824 177.300 -0.074 0.000 1.173 72 P CA -0.352 62.697 63.100 -0.084 0.000 0.761 72 P CB 0.355 32.020 31.700 -0.058 0.000 0.794 73 C N 1.501 120.759 119.300 -0.070 0.000 2.435 73 C HA 0.141 4.599 4.460 -0.003 0.000 0.279 73 C C 1.963 176.918 174.990 -0.058 0.000 1.321 73 C CA 0.798 59.780 59.018 -0.061 0.000 1.752 73 C CB -1.722 25.984 27.740 -0.056 0.000 1.959 73 C HN 0.788 nan 8.230 nan 0.000 0.500 74 G N 0.197 108.957 108.800 -0.068 0.000 2.184 74 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.264 74 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.264 74 G C 0.788 175.649 174.900 -0.065 0.000 0.975 74 G CA 1.146 46.205 45.100 -0.067 0.000 0.642 74 G HN 1.655 nan 8.290 nan 0.000 0.536 75 V N -2.506 117.372 119.914 -0.061 0.000 3.562 75 V HA 0.341 4.459 4.120 -0.003 0.000 0.270 75 V C 1.902 177.964 176.094 -0.054 0.000 1.418 75 V CA 0.513 62.782 62.300 -0.053 0.000 1.033 75 V CB -0.869 30.928 31.823 -0.042 0.000 0.820 75 V HN 1.348 nan 8.190 nan 0.000 0.441 76 C N 0.794 120.057 119.300 -0.062 0.000 2.649 76 C HA 0.365 4.823 4.460 -0.003 0.000 0.377 76 C C 1.761 176.709 174.990 -0.071 0.000 1.321 76 C CA 0.409 59.391 59.018 -0.060 0.000 2.368 76 C CB 0.567 28.268 27.740 -0.065 0.000 2.597 76 C HN 0.530 nan 8.230 nan 0.000 0.678 77 D N 1.115 121.484 120.400 -0.052 0.000 2.117 77 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 77 D C 1.789 178.034 176.300 -0.093 0.000 0.987 77 D CA 1.612 55.587 54.000 -0.041 0.000 0.829 77 D CB -0.328 40.474 40.800 0.004 0.000 0.961 77 D HN 0.657 nan 8.370 nan 0.000 0.460 78 N N 0.233 118.836 118.700 -0.161 0.000 2.149 78 N HA -0.119 4.619 4.740 -0.003 0.000 0.188 78 N C 1.938 177.115 175.510 -0.556 0.000 1.019 78 N CA 0.547 53.300 53.050 -0.494 0.000 0.857 78 N CB -0.684 37.532 38.487 -0.451 0.000 0.997 78 N HN 0.227 nan 8.380 nan 0.000 0.426 79 C N 0.621 119.742 119.300 -0.298 0.000 2.466 79 C HA 0.056 4.514 4.460 -0.003 0.000 0.278 79 C C 2.645 177.534 174.990 -0.169 0.000 1.288 79 C CA 0.176 59.059 59.018 -0.224 0.000 1.722 79 C CB -0.723 26.930 27.740 -0.145 0.000 2.017 79 C HN 0.459 nan 8.230 nan 0.000 0.488 80 R N 0.959 121.383 120.500 -0.127 0.000 2.073 80 R HA -0.133 4.205 4.340 -0.003 0.000 0.234 80 R C 2.065 178.322 176.300 -0.072 0.000 1.134 80 R CA 1.554 57.603 56.100 -0.085 0.000 0.952 80 R CB -0.387 29.878 30.300 -0.058 0.000 0.850 80 R HN 0.607 nan 8.270 nan 0.000 0.433 81 E N 0.303 120.465 120.200 -0.064 0.000 2.070 81 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 81 E C 1.971 178.568 176.600 -0.005 0.000 1.004 81 E CA 1.171 57.576 56.400 0.007 0.000 0.805 81 E CB -0.077 29.704 29.700 0.135 0.000 0.744 81 E HN 0.220 nan 8.360 nan 0.000 0.451 82 I N 1.378 121.889 120.570 -0.099 0.000 2.226 82 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 82 I C 2.104 178.187 176.117 -0.056 0.000 1.100 82 I CA 1.531 62.786 61.300 -0.074 0.000 1.374 82 I CB -0.893 37.006 38.000 -0.169 0.000 1.057 82 I HN 0.208 nan 8.210 nan 0.000 0.413 83 E N 0.346 120.501 120.200 -0.076 0.000 2.110 83 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 83 E C 2.029 178.597 176.600 -0.053 0.000 0.988 83 E CA 1.089 57.447 56.400 -0.069 0.000 0.804 83 E CB -0.113 29.540 29.700 -0.079 0.000 0.745 83 E HN 0.624 nan 8.360 nan 0.000 0.458 84 Q N -0.704 119.072 119.800 -0.039 0.000 2.398 84 Q HA 0.088 4.426 4.340 -0.003 0.000 0.204 84 Q C 0.822 176.815 176.000 -0.011 0.000 0.932 84 Q CA 0.460 56.248 55.803 -0.027 0.000 0.916 84 Q CB 0.795 29.522 28.738 -0.018 0.000 1.024 84 Q HN 0.335 nan 8.270 nan 0.000 0.504 85 G N 1.813 110.613 108.800 -0.001 0.000 2.291 85 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.271 85 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.271 85 G C 0.107 175.027 174.900 0.034 0.000 1.099 85 G CA 0.052 45.161 45.100 0.016 0.000 0.919 85 G HN 0.324 nan 8.290 nan 0.000 0.496 86 R N -1.187 119.351 120.500 0.063 0.000 2.629 86 R HA 0.265 4.603 4.340 -0.003 0.000 0.408 86 R C 0.137 176.517 176.300 0.132 0.000 1.057 86 R CA -0.637 55.503 56.100 0.067 0.000 1.119 86 R CB 0.703 31.030 30.300 0.046 0.000 1.403 86 R HN 0.270 nan 8.270 nan 0.000 0.576 87 F N 1.086 121.013 119.950 -0.038 0.000 2.456 87 F HA 0.071 4.596 4.527 -0.003 0.000 0.358 87 F C 1.419 177.189 175.800 -0.049 0.000 1.095 87 F CA -0.568 57.408 58.000 -0.040 0.000 1.216 87 F CB 1.181 40.158 39.000 -0.038 0.000 1.125 87 F HN -0.271 nan 8.300 nan 0.000 0.549 88 V N 3.857 123.431 119.914 -0.568 0.000 3.129 88 V HA -0.137 3.981 4.120 -0.003 0.000 0.259 88 V C 0.821 176.567 176.094 -0.580 0.000 1.116 88 V CA 1.464 63.481 62.300 -0.473 0.000 1.127 88 V CB -0.632 30.978 31.823 -0.354 0.000 0.742 88 V HN 0.652 nan 8.190 nan 0.000 0.474 89 D N -0.177 119.602 120.400 -1.035 0.000 2.340 89 D HA 0.181 4.819 4.640 -0.003 0.000 0.217 89 D C 0.128 176.301 176.300 -0.211 0.000 1.081 89 D CA 0.142 53.805 54.000 -0.561 0.000 0.842 89 D CB 0.495 41.005 40.800 -0.484 0.000 0.934 89 D HN 0.299 nan 8.370 nan 0.000 0.511 90 L N 1.364 122.511 121.223 -0.127 0.000 2.324 90 L HA 0.420 4.758 4.340 -0.003 0.000 0.274 90 L C -1.245 175.541 176.870 -0.139 0.000 1.012 90 L CA -0.494 54.334 54.840 -0.021 0.000 0.859 90 L CB 0.676 42.836 42.059 0.168 0.000 1.224 90 L HN -0.121 nan 8.230 nan 0.000 0.429 91 I N 4.552 124.943 120.570 -0.299 0.000 2.297 91 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 91 I C -0.025 176.000 176.117 -0.154 0.000 1.033 91 I CA -0.341 60.773 61.300 -0.311 0.000 1.253 91 I CB 0.885 38.496 38.000 -0.648 0.000 1.396 91 I HN 0.562 nan 8.210 nan 0.000 0.476 92 E N 7.387 127.554 120.200 -0.055 0.000 2.146 92 E HA 0.490 4.838 4.350 -0.003 0.000 0.282 92 E C -0.728 175.897 176.600 0.042 0.000 0.989 92 E CA -0.425 55.981 56.400 0.010 0.000 0.799 92 E CB 1.955 31.663 29.700 0.012 0.000 1.088 92 E HN 0.483 nan 8.360 nan 0.000 0.397 93 I N 2.505 123.128 120.570 0.087 0.000 2.378 93 I HA 0.157 4.325 4.170 -0.003 0.000 0.291 93 I C -0.467 175.699 176.117 0.081 0.000 0.992 93 I CA -0.746 60.613 61.300 0.098 0.000 1.154 93 I CB 1.498 39.589 38.000 0.152 0.000 1.315 93 I HN 0.403 nan 8.210 nan 0.000 0.448 94 D N 5.323 125.758 120.400 0.059 0.000 2.460 94 D HA 0.412 5.050 4.640 -0.003 0.000 0.232 94 D C 0.672 176.993 176.300 0.036 0.000 1.079 94 D CA -0.432 53.595 54.000 0.046 0.000 0.864 94 D CB 1.874 42.695 40.800 0.034 0.000 1.048 94 D HN 0.601 nan 8.370 nan 0.000 0.523 95 A N 3.285 126.123 122.820 0.030 0.000 2.121 95 A HA 0.135 4.453 4.320 -0.003 0.000 0.218 95 A C 1.864 179.437 177.584 -0.018 0.000 1.154 95 A CA 1.346 53.389 52.037 0.009 0.000 0.679 95 A CB -0.155 18.844 19.000 -0.002 0.000 0.795 95 A HN 0.582 nan 8.150 nan 0.000 0.458 96 A N -0.809 122.000 122.820 -0.018 0.000 2.178 96 A HA 0.290 4.608 4.320 -0.003 0.000 0.211 96 A C 1.426 179.010 177.584 -0.001 0.000 1.157 96 A CA 0.746 52.770 52.037 -0.021 0.000 0.780 96 A CB -0.357 18.634 19.000 -0.015 0.000 0.828 96 A HN 0.461 nan 8.150 nan 0.000 0.476 97 S N 0.929 116.635 115.700 0.009 0.000 2.430 97 S HA 0.167 4.635 4.470 -0.003 0.000 0.282 97 S C 1.464 176.072 174.600 0.014 0.000 1.186 97 S CA -0.268 57.941 58.200 0.014 0.000 1.060 97 S CB 0.175 63.386 63.200 0.018 0.000 0.966 97 S HN 0.589 nan 8.310 nan 0.000 0.501 98 R N 3.469 123.977 120.500 0.012 0.000 2.189 98 R HA -0.040 4.298 4.340 -0.003 0.000 0.218 98 R C 1.353 177.662 176.300 0.015 0.000 1.074 98 R CA 1.418 57.526 56.100 0.013 0.000 0.991 98 R CB -1.343 28.964 30.300 0.011 0.000 0.883 98 R HN 0.567 nan 8.270 nan 0.000 0.457 99 T N 1.965 116.527 114.554 0.014 0.000 2.759 99 T HA -0.140 4.208 4.350 -0.003 0.000 0.269 99 T C 0.943 175.653 174.700 0.017 0.000 1.042 99 T CA 2.050 64.158 62.100 0.014 0.000 1.140 99 T CB -0.066 68.810 68.868 0.013 0.000 0.864 99 T HN 0.559 nan 8.240 nan 0.000 0.455 100 K N 0.822 121.234 120.400 0.020 0.000 3.202 100 K HA 0.483 4.801 4.320 -0.003 0.000 0.206 100 K C 0.547 177.165 176.600 0.030 0.000 1.142 100 K CA -0.198 56.103 56.287 0.024 0.000 0.979 100 K CB 0.588 33.102 32.500 0.024 0.000 0.863 100 K HN -0.007 nan 8.250 nan 0.000 0.479 101 V N 0.799 120.730 119.914 0.029 0.000 2.283 101 V HA -0.178 3.940 4.120 -0.003 0.000 0.243 101 V C 2.265 178.385 176.094 0.044 0.000 1.039 101 V CA 1.501 63.822 62.300 0.035 0.000 1.016 101 V CB -0.295 31.546 31.823 0.030 0.000 0.650 101 V HN 0.559 nan 8.190 nan 0.000 0.449 102 E N -0.035 120.188 120.200 0.039 0.000 2.171 102 E HA -0.305 4.043 4.350 -0.003 0.000 0.197 102 E C 1.957 178.587 176.600 0.050 0.000 0.997 102 E CA 1.653 58.078 56.400 0.043 0.000 0.810 102 E CB -0.181 29.538 29.700 0.032 0.000 0.738 102 E HN 0.627 nan 8.360 nan 0.000 0.467 103 D N -0.334 120.093 120.400 0.045 0.000 2.144 103 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 103 D C 1.771 178.109 176.300 0.063 0.000 0.978 103 D CA 1.300 55.329 54.000 0.048 0.000 0.833 103 D CB -0.046 40.777 40.800 0.039 0.000 0.961 103 D HN -0.028 nan 8.370 nan 0.000 0.470 104 T N -0.237 114.355 114.554 0.063 0.000 2.746 104 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 104 T C 1.831 176.578 174.700 0.078 0.000 1.039 104 T CA 1.741 63.885 62.100 0.073 0.000 1.142 104 T CB -0.177 68.729 68.868 0.063 0.000 0.866 104 T HN 0.282 nan 8.240 nan 0.000 0.444 105 R N 1.462 122.013 120.500 0.085 0.000 2.153 105 R HA 0.032 4.370 4.340 -0.003 0.000 0.218 105 R C 1.770 178.138 176.300 0.113 0.000 1.072 105 R CA 1.670 57.839 56.100 0.114 0.000 0.990 105 R CB -0.720 29.675 30.300 0.158 0.000 0.889 105 R HN 0.303 nan 8.270 nan 0.000 0.452 106 D N 0.372 120.826 120.400 0.090 0.000 2.091 106 D HA -0.076 4.562 4.640 -0.003 0.000 0.199 106 D C 1.850 178.202 176.300 0.086 0.000 0.980 106 D CA 1.502 55.552 54.000 0.083 0.000 0.831 106 D CB -0.033 40.806 40.800 0.066 0.000 0.987 106 D HN 0.286 nan 8.370 nan 0.000 0.460 107 L N 0.053 121.335 121.223 0.097 0.000 2.012 107 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 107 L C 2.622 179.561 176.870 0.115 0.000 1.073 107 L CA 0.866 55.789 54.840 0.138 0.000 0.748 107 L CB -0.477 41.693 42.059 0.185 0.000 0.891 107 L HN 0.181 nan 8.230 nan 0.000 0.431 108 L N -0.719 120.541 121.223 0.062 0.000 2.275 108 L HA -0.162 4.176 4.340 -0.003 0.000 0.215 108 L C 1.586 178.422 176.870 -0.056 0.000 1.119 108 L CA 0.636 55.454 54.840 -0.036 0.000 0.790 108 L CB -0.394 41.623 42.059 -0.069 0.000 0.919 108 L HN 0.267 nan 8.230 nan 0.000 0.443 109 D N -0.625 119.782 120.400 0.011 0.000 2.354 109 D HA 0.024 4.662 4.640 -0.003 0.000 0.209 109 D C 0.445 176.778 176.300 0.056 0.000 1.015 109 D CA 0.554 54.575 54.000 0.035 0.000 0.867 109 D CB 0.264 41.129 40.800 0.108 0.000 0.933 109 D HN 0.211 nan 8.370 nan 0.000 0.520 110 N N 0.776 119.510 118.700 0.057 0.000 2.813 110 N HA 0.115 4.853 4.740 -0.003 0.000 0.282 110 N C -0.692 174.852 175.510 0.056 0.000 1.748 110 N CA -0.112 52.986 53.050 0.079 0.000 0.860 110 N CB 2.175 40.713 38.487 0.086 0.000 1.204 110 N HN -0.154 nan 8.380 nan 0.000 0.490 111 V N 1.388 121.273 119.914 -0.048 0.000 2.763 111 V HA -0.036 4.082 4.120 -0.003 0.000 0.306 111 V C 0.824 176.767 176.094 -0.250 0.000 1.059 111 V CA 0.174 62.333 62.300 -0.235 0.000 1.138 111 V CB 0.819 32.282 31.823 -0.601 0.000 0.940 111 V HN 0.356 nan 8.190 nan 0.000 0.489 112 Q N 3.385 123.167 119.800 -0.030 0.000 2.421 112 Q HA 0.266 4.604 4.340 -0.003 0.000 0.242 112 Q C -0.350 175.641 176.000 -0.016 0.000 1.024 112 Q CA -0.197 55.624 55.803 0.030 0.000 0.891 112 Q CB 0.578 29.356 28.738 0.066 0.000 1.222 112 Q HN 0.768 nan 8.270 nan 0.000 0.483 113 Y N 0.462 120.844 120.300 0.137 0.000 2.516 113 Y HA 0.076 4.624 4.550 -0.003 0.000 0.291 113 Y C 1.026 177.027 175.900 0.168 0.000 1.131 113 Y CA 0.028 58.218 58.100 0.150 0.000 1.281 113 Y CB 0.540 39.074 38.460 0.123 0.000 1.013 113 Y HN 0.477 nan 8.280 nan 0.000 0.554 114 A N 1.178 124.145 122.820 0.244 0.000 2.273 114 A HA 0.506 4.824 4.320 -0.003 0.000 0.320 114 A C -2.453 175.158 177.584 0.046 0.000 1.358 114 A CA -1.679 50.441 52.037 0.137 0.000 0.910 114 A CB -0.158 18.899 19.000 0.097 0.000 1.159 114 A HN -0.034 nan 8.150 nan 0.000 0.526 115 P HA 0.243 nan 4.420 nan 0.000 0.267 115 P C 0.786 178.043 177.300 -0.072 0.000 1.200 115 P CA 0.508 63.589 63.100 -0.031 0.000 0.772 115 P CB 1.193 32.878 31.700 -0.025 0.000 0.855 116 A N 3.216 125.975 122.820 -0.103 0.000 1.944 116 A HA 0.102 4.420 4.320 -0.003 0.000 0.209 116 A C 1.898 179.429 177.584 -0.088 0.000 1.328 116 A CA 0.679 52.657 52.037 -0.099 0.000 0.693 116 A CB -0.124 18.803 19.000 -0.122 0.000 0.994 116 A HN 0.426 nan 8.150 nan 0.000 0.485 117 R N -0.882 119.549 120.500 -0.114 0.000 2.221 117 R HA 0.198 4.536 4.340 -0.003 0.000 0.195 117 R C 1.103 177.462 176.300 0.100 0.000 0.956 117 R CA 0.514 56.606 56.100 -0.014 0.000 1.064 117 R CB 0.355 30.659 30.300 0.006 0.000 1.049 117 R HN 0.467 nan 8.270 nan 0.000 0.534 118 G N 0.177 109.062 108.800 0.141 0.000 2.511 118 G HA2 0.135 4.093 3.960 -0.003 0.000 0.316 118 G HA3 0.135 4.093 3.960 -0.003 0.000 0.316 118 G C 0.354 175.267 174.900 0.021 0.000 1.210 118 G CA -0.584 44.648 45.100 0.219 0.000 0.969 118 G HN 0.225 nan 8.290 nan 0.000 0.492 119 R N -1.631 118.817 120.500 -0.086 0.000 2.276 119 R HA 0.206 4.544 4.340 -0.003 0.000 0.203 119 R C -0.583 175.456 176.300 -0.435 0.000 1.017 119 R CA 0.513 56.411 56.100 -0.337 0.000 1.010 119 R CB -0.074 29.907 30.300 -0.533 0.000 0.900 119 R HN 0.204 nan 8.270 nan 0.000 0.469 120 F N 0.555 120.573 119.950 0.113 0.000 2.588 120 F HA 0.373 4.898 4.527 -0.003 0.000 0.310 120 F C -0.467 175.381 175.800 0.079 0.000 1.082 120 F CA -1.784 56.290 58.000 0.124 0.000 0.929 120 F CB 1.858 40.933 39.000 0.125 0.000 1.254 120 F HN -0.274 nan 8.300 nan 0.000 0.455 121 K N 1.889 122.455 120.400 0.277 0.000 2.234 121 K HA 0.711 5.029 4.320 -0.003 0.000 0.277 121 K C -1.766 174.863 176.600 0.049 0.000 1.038 121 K CA -0.269 56.068 56.287 0.084 0.000 0.888 121 K CB 0.971 33.516 32.500 0.074 0.000 1.091 121 K HN 0.432 nan 8.250 nan 0.000 0.467 122 V N 5.861 125.751 119.914 -0.040 0.000 2.448 122 V HA 0.384 4.502 4.120 -0.003 0.000 0.295 122 V C -1.094 174.894 176.094 -0.176 0.000 1.025 122 V CA -0.835 61.435 62.300 -0.049 0.000 0.859 122 V CB 0.917 32.764 31.823 0.041 0.000 0.988 122 V HN 0.622 nan 8.190 nan 0.000 0.431 123 Y N 4.489 124.677 120.300 -0.188 0.000 2.331 123 Y HA 0.578 5.126 4.550 -0.004 0.000 0.338 123 Y C -0.013 175.917 175.900 0.051 0.000 0.976 123 Y CA -0.553 57.505 58.100 -0.071 0.000 1.137 123 Y CB 1.704 40.122 38.460 -0.070 0.000 1.172 123 Y HN 0.498 nan 8.280 nan 0.000 0.478 124 L N 6.066 127.389 121.223 0.166 0.000 2.294 124 L HA 0.584 4.922 4.340 -0.003 0.000 0.283 124 L C -1.245 175.729 176.870 0.174 0.000 1.015 124 L CA -0.425 54.509 54.840 0.157 0.000 0.831 124 L CB 0.370 42.477 42.059 0.080 0.000 1.217 124 L HN 0.624 nan 8.230 nan 0.000 0.420 125 I N 4.038 124.730 120.570 0.204 0.000 2.359 125 I HA 0.239 4.407 4.170 -0.003 0.000 0.284 125 I C -0.566 175.639 176.117 0.147 0.000 1.018 125 I CA -0.547 60.858 61.300 0.174 0.000 1.173 125 I CB 1.537 39.650 38.000 0.188 0.000 1.326 125 I HN 0.510 nan 8.210 nan 0.000 0.462 126 D N 6.240 126.707 120.400 0.112 0.000 2.255 126 D HA 0.105 4.743 4.640 -0.003 0.000 0.249 126 D C 0.195 176.546 176.300 0.086 0.000 1.078 126 D CA 0.424 54.485 54.000 0.102 0.000 0.896 126 D CB 0.811 41.655 40.800 0.073 0.000 1.194 126 D HN 0.351 nan 8.370 nan 0.000 0.429 127 E N 1.823 122.093 120.200 0.118 0.000 2.230 127 E HA -0.173 4.175 4.350 -0.003 0.000 0.206 127 E C 0.942 177.524 176.600 -0.031 0.000 1.309 127 E CA 0.227 56.674 56.400 0.079 0.000 0.697 127 E CB -1.517 28.166 29.700 -0.028 0.000 1.146 127 E HN 0.372 nan 8.360 nan 0.000 0.363 128 V N 1.373 121.365 119.914 0.130 0.000 2.568 128 V HA -0.285 3.833 4.120 -0.003 0.000 0.253 128 V C 2.397 178.578 176.094 0.145 0.000 1.072 128 V CA 2.512 64.897 62.300 0.141 0.000 1.084 128 V CB -0.444 31.494 31.823 0.191 0.000 0.676 128 V HN 0.664 nan 8.190 nan 0.000 0.469 129 H N -1.899 117.229 119.070 0.097 0.000 2.545 129 H HA -0.087 4.468 4.556 -0.002 0.000 0.282 129 H C 1.876 177.199 175.328 -0.009 0.000 1.020 129 H CA 1.462 57.523 56.048 0.022 0.000 1.243 129 H CB -0.375 29.386 29.762 -0.002 0.000 1.377 129 H HN 0.472 nan 8.280 nan 0.000 0.581 130 M N 0.976 120.269 119.600 -0.512 0.000 2.506 130 M HA 0.167 4.645 4.480 -0.003 0.000 0.260 130 M C 0.500 176.734 176.300 -0.109 0.000 1.104 130 M CA 0.198 55.298 55.300 -0.334 0.000 1.112 130 M CB 0.011 32.408 32.600 -0.339 0.000 1.401 130 M HN 0.082 nan 8.290 nan 0.000 0.473 131 L N 0.806 122.015 121.223 -0.022 0.000 2.529 131 L HA -0.039 4.300 4.340 -0.003 0.000 0.287 131 L C 0.949 177.852 176.870 0.055 0.000 1.241 131 L CA -0.366 54.511 54.840 0.062 0.000 0.857 131 L CB -0.100 42.065 42.059 0.177 0.000 1.113 131 L HN 0.312 nan 8.230 nan 0.000 0.504 132 S N 2.929 118.670 115.700 0.069 0.000 2.589 132 S HA 0.104 4.572 4.470 -0.003 0.000 0.265 132 S C 1.120 175.786 174.600 0.109 0.000 1.342 132 S CA -0.436 57.806 58.200 0.070 0.000 1.005 132 S CB 1.056 64.310 63.200 0.091 0.000 0.909 132 S HN 0.695 nan 8.310 nan 0.000 0.555 133 R N 0.062 120.617 120.500 0.092 0.000 2.094 133 R HA -0.223 4.115 4.340 -0.003 0.000 0.239 133 R C 2.378 178.776 176.300 0.164 0.000 1.137 133 R CA 2.303 58.472 56.100 0.115 0.000 0.943 133 R CB -0.969 29.379 30.300 0.080 0.000 0.850 133 R HN 0.981 nan 8.270 nan 0.000 0.433 134 H N -0.294 118.818 119.070 0.069 0.000 2.319 134 H HA -0.007 4.548 4.556 -0.003 0.000 0.299 134 H C 1.899 177.257 175.328 0.050 0.000 1.092 134 H CA 2.407 58.486 56.048 0.052 0.000 1.302 134 H CB -0.191 29.590 29.762 0.032 0.000 1.373 134 H HN 0.080 nan 8.280 nan 0.000 0.497 135 S N -0.540 115.073 115.700 -0.145 0.000 2.428 135 S HA -0.053 4.415 4.470 -0.003 0.000 0.230 135 S C 1.749 176.277 174.600 -0.119 0.000 1.014 135 S CA 0.723 58.801 58.200 -0.203 0.000 0.957 135 S CB -0.414 62.779 63.200 -0.012 0.000 0.784 135 S HN 0.451 nan 8.310 nan 0.000 0.499 136 F N 3.498 123.371 119.950 -0.127 0.000 2.113 136 F HA -0.075 4.450 4.527 -0.004 0.000 0.297 136 F C 1.899 177.619 175.800 -0.133 0.000 1.103 136 F CA 1.267 59.205 58.000 -0.104 0.000 1.248 136 F CB -0.413 38.553 39.000 -0.058 0.000 0.999 136 F HN 0.120 nan 8.300 nan 0.000 0.475 137 N N 0.689 119.348 118.700 -0.068 0.000 2.309 137 N HA -0.100 4.638 4.740 -0.003 0.000 0.182 137 N C 1.933 177.293 175.510 -0.250 0.000 1.018 137 N CA 1.169 54.128 53.050 -0.151 0.000 0.876 137 N CB -0.700 37.777 38.487 -0.017 0.000 0.972 137 N HN 0.413 nan 8.380 nan 0.000 0.434 138 A N 0.803 123.441 122.820 -0.303 0.000 1.930 138 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 138 A C 2.193 179.582 177.584 -0.325 0.000 1.175 138 A CA 0.845 52.702 52.037 -0.301 0.000 0.627 138 A CB -0.498 18.281 19.000 -0.369 0.000 0.815 138 A HN 0.243 nan 8.150 nan 0.000 0.443 139 L N -0.724 120.254 121.223 -0.408 0.000 2.072 139 L HA 0.022 4.360 4.340 -0.003 0.000 0.205 139 L C 2.169 178.699 176.870 -0.567 0.000 1.079 139 L CA 1.457 55.980 54.840 -0.527 0.000 0.752 139 L CB -0.400 41.338 42.059 -0.534 0.000 0.906 139 L HN 0.402 nan 8.230 nan 0.000 0.436 140 L N -0.427 120.464 121.223 -0.553 0.000 2.017 140 L HA -0.260 4.079 4.340 -0.003 0.000 0.208 140 L C 2.676 179.365 176.870 -0.301 0.000 1.073 140 L CA 1.796 56.371 54.840 -0.442 0.000 0.745 140 L CB -0.346 41.471 42.059 -0.403 0.000 0.894 140 L HN 0.383 nan 8.230 nan 0.000 0.432 141 K N -0.872 119.377 120.400 -0.250 0.000 2.059 141 K HA -0.235 4.083 4.320 -0.003 0.000 0.212 141 K C 1.801 178.301 176.600 -0.167 0.000 1.050 141 K CA 2.329 58.515 56.287 -0.168 0.000 0.927 141 K CB -0.089 32.331 32.500 -0.134 0.000 0.714 141 K HN 0.328 nan 8.250 nan 0.000 0.447 142 T N 1.233 115.646 114.554 -0.235 0.000 2.867 142 T HA -0.046 4.302 4.350 -0.003 0.000 0.268 142 T C 1.661 176.221 174.700 -0.233 0.000 1.057 142 T CA 0.906 62.878 62.100 -0.214 0.000 1.136 142 T CB 0.019 68.693 68.868 -0.324 0.000 0.874 142 T HN 0.167 nan 8.240 nan 0.000 0.466 143 L N 0.445 121.467 121.223 -0.334 0.000 2.313 143 L HA 0.062 4.400 4.340 -0.003 0.000 0.214 143 L C 2.509 179.284 176.870 -0.160 0.000 1.119 143 L CA 1.000 55.687 54.840 -0.255 0.000 0.809 143 L CB -0.345 41.536 42.059 -0.298 0.000 0.933 143 L HN 0.294 nan 8.230 nan 0.000 0.449 144 E N 0.328 120.438 120.200 -0.150 0.000 2.208 144 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 144 E C 0.170 176.716 176.600 -0.090 0.000 0.988 144 E CA 0.659 56.996 56.400 -0.104 0.000 0.828 144 E CB 0.256 29.899 29.700 -0.094 0.000 0.763 144 E HN 0.480 nan 8.360 nan 0.000 0.478 145 E N 0.878 121.023 120.200 -0.092 0.000 3.568 145 E HA 0.179 4.527 4.350 -0.003 0.000 0.213 145 E C -2.569 173.984 176.600 -0.078 0.000 1.197 145 E CA -1.726 54.630 56.400 -0.073 0.000 1.126 145 E CB 1.128 30.803 29.700 -0.042 0.000 1.285 145 E HN -0.023 nan 8.360 nan 0.000 0.418 146 P HA -0.027 nan 4.420 nan 0.000 0.250 146 P C -2.340 174.849 177.300 -0.185 0.000 1.161 146 P CA -0.452 62.477 63.100 -0.284 0.000 0.863 146 P CB -0.239 30.960 31.700 -0.836 0.000 0.827 147 P HA -0.021 nan 4.420 nan 0.000 0.269 147 P C 1.110 178.447 177.300 0.061 0.000 1.217 147 P CA -0.017 63.161 63.100 0.130 0.000 0.783 147 P CB 0.707 32.604 31.700 0.328 0.000 0.898 148 E N 0.581 120.776 120.200 -0.007 0.000 2.047 148 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 148 E C 0.273 176.794 176.600 -0.131 0.000 0.987 148 E CA 1.229 57.534 56.400 -0.157 0.000 0.799 148 E CB -0.065 29.353 29.700 -0.470 0.000 0.752 148 E HN 0.579 nan 8.360 nan 0.000 0.449 149 H N -1.176 118.068 119.070 0.290 0.000 2.487 149 H HA 0.271 4.825 4.556 -0.003 0.000 0.290 149 H C -0.840 174.694 175.328 0.344 0.000 1.081 149 H CA -0.553 55.730 56.048 0.393 0.000 1.116 149 H CB 0.743 30.659 29.762 0.257 0.000 1.560 149 H HN -0.127 nan 8.280 nan 0.000 0.548 150 V N 1.587 121.650 119.914 0.248 0.000 2.513 150 V HA 0.322 4.440 4.120 -0.003 0.000 0.299 150 V C -0.139 175.909 176.094 -0.076 0.000 1.035 150 V CA -0.976 61.357 62.300 0.055 0.000 0.889 150 V CB 1.919 33.708 31.823 -0.057 0.000 0.988 150 V HN 0.178 nan 8.190 nan 0.000 0.440 151 K N 3.624 123.902 120.400 -0.203 0.000 2.324 151 K HA 0.597 4.915 4.320 -0.003 0.000 0.253 151 K C -1.428 175.005 176.600 -0.278 0.000 0.932 151 K CA -0.381 55.815 56.287 -0.152 0.000 0.799 151 K CB 2.203 34.630 32.500 -0.122 0.000 1.154 151 K HN 0.466 nan 8.250 nan 0.000 0.425 152 F N 3.054 123.113 119.950 0.182 0.000 2.347 152 F HA 0.375 4.900 4.527 -0.004 0.000 0.366 152 F C 0.211 176.141 175.800 0.217 0.000 1.107 152 F CA -0.680 57.422 58.000 0.171 0.000 1.058 152 F CB 0.805 39.847 39.000 0.069 0.000 1.236 152 F HN 0.098 nan 8.300 nan 0.000 0.456 153 L N 5.732 127.165 121.223 0.350 0.000 2.262 153 L HA 0.510 4.848 4.340 -0.003 0.000 0.288 153 L C -0.560 176.509 176.870 0.332 0.000 1.035 153 L CA -0.414 54.637 54.840 0.352 0.000 0.820 153 L CB 0.700 42.920 42.059 0.268 0.000 1.204 153 L HN 0.469 nan 8.230 nan 0.000 0.424 154 L N 3.092 124.504 121.223 0.316 0.000 2.334 154 L HA 0.913 5.251 4.340 -0.003 0.000 0.273 154 L C 0.021 177.063 176.870 0.288 0.000 1.013 154 L CA -0.579 54.413 54.840 0.253 0.000 0.816 154 L CB 1.906 44.069 42.059 0.174 0.000 1.278 154 L HN 0.659 nan 8.230 nan 0.000 0.431 155 A N 1.063 124.029 122.820 0.243 0.000 2.475 155 A HA 0.849 5.167 4.320 -0.003 0.000 0.301 155 A C -0.708 177.000 177.584 0.207 0.000 1.059 155 A CA -0.526 51.654 52.037 0.239 0.000 0.710 155 A CB 2.212 21.333 19.000 0.202 0.000 1.288 155 A HN 0.610 nan 8.150 nan 0.000 0.408 156 T N -0.506 114.160 114.554 0.186 0.000 3.047 156 T HA 0.475 4.823 4.350 -0.003 0.000 0.340 156 T C 0.530 175.281 174.700 0.085 0.000 1.421 156 T CA 0.437 62.658 62.100 0.203 0.000 1.090 156 T CB 1.116 70.111 68.868 0.210 0.000 1.292 156 T HN 1.370 nan 8.240 nan 0.000 0.480 157 T N -0.098 114.478 114.554 0.037 0.000 3.060 157 T HA 0.280 4.628 4.350 -0.003 0.000 0.249 157 T C 0.284 174.891 174.700 -0.155 0.000 1.079 157 T CA 0.247 62.336 62.100 -0.019 0.000 1.013 157 T CB -0.006 68.884 68.868 0.035 0.000 0.975 157 T HN 0.472 nan 8.240 nan 0.000 0.518 158 D N 1.490 121.647 120.400 -0.406 0.000 2.468 158 D HA 0.384 5.023 4.640 -0.003 0.000 0.272 158 D C -2.195 173.930 176.300 -0.292 0.000 1.221 158 D CA -2.316 51.435 54.000 -0.415 0.000 0.860 158 D CB 1.543 41.966 40.800 -0.628 0.000 1.190 158 D HN -0.049 nan 8.370 nan 0.000 0.509 159 P HA -0.140 nan 4.420 nan 0.000 0.217 159 P C 1.465 178.753 177.300 -0.020 0.000 1.150 159 P CA 0.857 63.940 63.100 -0.028 0.000 0.832 159 P CB 0.308 32.024 31.700 0.026 0.000 0.787 160 Q N -0.125 119.655 119.800 -0.033 0.000 2.248 160 Q HA -0.186 4.152 4.340 -0.003 0.000 0.208 160 Q C 1.748 177.729 176.000 -0.032 0.000 0.984 160 Q CA 1.237 57.025 55.803 -0.025 0.000 0.875 160 Q CB -0.456 28.264 28.738 -0.030 0.000 0.910 160 Q HN 0.426 nan 8.270 nan 0.000 0.433 161 K N 0.153 120.523 120.400 -0.050 0.000 2.486 161 K HA 0.092 4.410 4.320 -0.003 0.000 0.194 161 K C 0.294 176.862 176.600 -0.054 0.000 1.033 161 K CA 0.041 56.298 56.287 -0.051 0.000 1.004 161 K CB 0.201 32.679 32.500 -0.036 0.000 0.798 161 K HN 0.134 nan 8.250 nan 0.000 0.495 162 L N 2.331 123.552 121.223 -0.004 0.000 2.275 162 L HA 0.269 4.607 4.340 -0.003 0.000 0.288 162 L C -2.220 174.687 176.870 0.062 0.000 1.046 162 L CA -2.348 52.525 54.840 0.054 0.000 0.805 162 L CB 0.780 42.909 42.059 0.118 0.000 1.193 162 L HN -0.181 nan 8.230 nan 0.000 0.426 163 P HA -0.050 nan 4.420 nan 0.000 0.270 163 P C 0.826 178.170 177.300 0.073 0.000 1.221 163 P CA -0.275 62.880 63.100 0.091 0.000 0.788 163 P CB 0.734 32.537 31.700 0.172 0.000 0.904 164 V N 0.537 120.476 119.914 0.042 0.000 2.719 164 V HA -0.169 3.949 4.120 -0.003 0.000 0.252 164 V C 2.304 178.409 176.094 0.018 0.000 1.065 164 V CA 2.366 64.679 62.300 0.023 0.000 1.086 164 V CB -1.716 30.113 31.823 0.010 0.000 0.700 164 V HN 0.761 nan 8.190 nan 0.000 0.467 165 T N -1.520 113.051 114.554 0.028 0.000 2.833 165 T HA -0.168 4.180 4.350 -0.003 0.000 0.269 165 T C 1.775 176.468 174.700 -0.012 0.000 1.054 165 T CA 1.639 63.744 62.100 0.008 0.000 1.135 165 T CB -0.246 68.631 68.868 0.015 0.000 0.869 165 T HN 0.310 nan 8.240 nan 0.000 0.466 166 I N 0.577 121.159 120.570 0.020 0.000 2.512 166 I HA 0.275 4.443 4.170 -0.003 0.000 0.247 166 I C 2.246 178.355 176.117 -0.013 0.000 1.094 166 I CA 0.322 61.613 61.300 -0.016 0.000 1.427 166 I CB -0.299 37.734 38.000 0.055 0.000 1.149 166 I HN 0.178 nan 8.210 nan 0.000 0.438 167 L N 0.165 121.397 121.223 0.015 0.000 2.043 167 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 167 L C 2.627 179.476 176.870 -0.035 0.000 1.075 167 L CA 1.823 56.658 54.840 -0.008 0.000 0.752 167 L CB -0.976 41.088 42.059 0.008 0.000 0.891 167 L HN 0.402 nan 8.230 nan 0.000 0.432 168 S N -0.071 115.614 115.700 -0.026 0.000 2.442 168 S HA -0.176 4.292 4.470 -0.003 0.000 0.236 168 S C 1.763 176.339 174.600 -0.041 0.000 1.007 168 S CA 0.800 58.980 58.200 -0.033 0.000 0.965 168 S CB -0.328 62.859 63.200 -0.022 0.000 0.773 168 S HN 0.447 nan 8.310 nan 0.000 0.504 169 R N -0.234 120.239 120.500 -0.045 0.000 2.466 169 R HA 0.362 4.700 4.340 -0.003 0.000 0.279 169 R C -0.746 175.522 176.300 -0.053 0.000 0.976 169 R CA -0.228 55.849 56.100 -0.039 0.000 1.081 169 R CB -0.040 30.231 30.300 -0.048 0.000 1.215 169 R HN 0.339 nan 8.270 nan 0.000 0.546 170 C N 0.919 120.163 119.300 -0.093 0.000 2.547 170 C HA 0.322 4.780 4.460 -0.003 0.000 0.313 170 C C -0.404 174.429 174.990 -0.262 0.000 1.191 170 C CA -1.286 57.642 59.018 -0.150 0.000 1.474 170 C CB 1.485 29.156 27.740 -0.115 0.000 2.081 170 C HN 0.315 nan 8.230 nan 0.000 0.476 171 L N 3.953 124.917 121.223 -0.431 0.000 2.325 171 L HA 0.311 4.649 4.340 -0.003 0.000 0.284 171 L C 0.133 176.697 176.870 -0.511 0.000 1.089 171 L CA 0.886 55.371 54.840 -0.592 0.000 0.836 171 L CB 0.042 41.531 42.059 -0.950 0.000 1.184 171 L HN 0.693 nan 8.230 nan 0.000 0.444 172 Q N 4.523 124.015 119.800 -0.514 0.000 2.259 172 Q HA 0.476 4.814 4.340 -0.003 0.000 0.246 172 Q C -1.424 174.107 176.000 -0.781 0.000 0.920 172 Q CA -0.146 55.347 55.803 -0.518 0.000 0.895 172 Q CB 1.539 30.091 28.738 -0.311 0.000 1.220 172 Q HN 0.552 nan 8.270 nan 0.000 0.439 173 F N 0.566 120.245 119.950 -0.452 0.000 2.557 173 F HA 0.277 4.800 4.527 -0.007 0.000 0.316 173 F C -0.841 174.759 175.800 -0.334 0.000 1.141 173 F CA -0.814 57.056 58.000 -0.218 0.000 0.922 173 F CB 1.587 40.547 39.000 -0.067 0.000 1.194 173 F HN 0.500 nan 8.300 nan 0.000 0.443 174 H N 3.693 122.891 119.070 0.213 0.000 2.685 174 H HA 0.514 5.069 4.556 -0.001 0.000 0.307 174 H C -0.843 174.587 175.328 0.170 0.000 1.017 174 H CA -0.768 55.372 56.048 0.154 0.000 1.237 174 H CB 0.871 30.678 29.762 0.075 0.000 1.409 174 H HN 0.336 nan 8.280 nan 0.000 0.488 175 L N 3.054 124.416 121.223 0.233 0.000 2.426 175 L HA 0.173 4.511 4.340 -0.003 0.000 0.271 175 L C 0.576 177.529 176.870 0.138 0.000 1.169 175 L CA 0.119 55.060 54.840 0.169 0.000 0.836 175 L CB 0.366 42.494 42.059 0.116 0.000 1.112 175 L HN 0.520 nan 8.230 nan 0.000 0.465 176 K N 2.087 122.555 120.400 0.115 0.000 2.098 176 K HA 0.653 4.971 4.320 -0.003 0.000 0.257 176 K C -0.203 176.433 176.600 0.061 0.000 0.999 176 K CA -0.794 55.547 56.287 0.090 0.000 0.924 176 K CB 0.662 33.216 32.500 0.091 0.000 1.028 176 K HN 0.650 nan 8.250 nan 0.000 0.466 177 A N 2.070 124.920 122.820 0.049 0.000 2.407 177 A HA 0.250 4.568 4.320 -0.003 0.000 0.248 177 A C -0.084 177.516 177.584 0.027 0.000 1.082 177 A CA -0.402 51.656 52.037 0.035 0.000 0.785 177 A CB -0.043 18.975 19.000 0.030 0.000 1.020 177 A HN 0.596 nan 8.150 nan 0.000 0.489 178 L N 2.467 123.702 121.223 0.019 0.000 2.275 178 L HA 0.312 4.650 4.340 -0.003 0.000 0.288 178 L C -0.160 176.716 176.870 0.011 0.000 1.046 178 L CA -0.892 53.956 54.840 0.013 0.000 0.805 178 L CB 1.136 43.201 42.059 0.009 0.000 1.193 178 L HN 0.881 nan 8.230 nan 0.000 0.426 179 D N 2.228 122.633 120.400 0.009 0.000 2.423 179 D HA 0.149 4.787 4.640 -0.003 0.000 0.255 179 D C 1.053 177.357 176.300 0.006 0.000 1.174 179 D CA -0.757 53.247 54.000 0.007 0.000 1.008 179 D CB 1.013 41.816 40.800 0.005 0.000 1.101 179 D HN 0.131 nan 8.370 nan 0.000 0.516 180 V N 0.211 120.128 119.914 0.006 0.000 2.278 180 V HA -0.258 3.860 4.120 -0.003 0.000 0.251 180 V C 2.369 178.470 176.094 0.012 0.000 1.062 180 V CA 2.130 64.434 62.300 0.008 0.000 1.038 180 V CB -0.657 31.170 31.823 0.007 0.000 0.646 180 V HN 0.592 nan 8.190 nan 0.000 0.447 181 E N -0.242 119.962 120.200 0.008 0.000 2.077 181 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 181 E C 2.350 178.965 176.600 0.024 0.000 0.989 181 E CA 1.345 57.751 56.400 0.010 0.000 0.800 181 E CB -0.251 29.441 29.700 -0.015 0.000 0.746 181 E HN 0.709 nan 8.360 nan 0.000 0.452 182 Q N -0.060 119.747 119.800 0.011 0.000 2.084 182 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 182 Q C 2.404 178.430 176.000 0.044 0.000 0.978 182 Q CA 1.126 56.943 55.803 0.023 0.000 0.844 182 Q CB -0.089 28.652 28.738 0.005 0.000 0.898 182 Q HN 0.319 nan 8.270 nan 0.000 0.426 183 I N 0.249 120.834 120.570 0.024 0.000 2.202 183 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 183 I C 2.668 178.792 176.117 0.011 0.000 1.091 183 I CA 1.029 62.336 61.300 0.012 0.000 1.368 183 I CB -0.366 37.635 38.000 0.003 0.000 1.058 183 I HN 0.180 nan 8.210 nan 0.000 0.410 184 R N 0.312 120.827 120.500 0.025 0.000 2.091 184 R HA -0.249 4.089 4.340 -0.003 0.000 0.238 184 R C 2.536 178.864 176.300 0.048 0.000 1.136 184 R CA 1.720 57.836 56.100 0.026 0.000 0.959 184 R CB -0.521 29.802 30.300 0.039 0.000 0.856 184 R HN 0.474 nan 8.270 nan 0.000 0.437 185 H N -0.402 118.652 119.070 -0.028 0.000 2.387 185 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 185 H C 1.949 177.256 175.328 -0.034 0.000 1.090 185 H CA 1.896 57.929 56.048 -0.026 0.000 1.332 185 H CB 0.344 30.089 29.762 -0.028 0.000 1.386 185 H HN 0.256 nan 8.280 nan 0.000 0.516 186 Q N 0.917 120.706 119.800 -0.019 0.000 2.167 186 Q HA -0.055 4.283 4.340 -0.003 0.000 0.202 186 Q C 2.516 178.418 176.000 -0.162 0.000 0.970 186 Q CA 0.974 56.730 55.803 -0.079 0.000 0.855 186 Q CB -0.268 28.451 28.738 -0.031 0.000 0.911 186 Q HN 0.507 nan 8.270 nan 0.000 0.438 187 L N -0.088 121.044 121.223 -0.151 0.000 2.093 187 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 187 L C 2.239 178.922 176.870 -0.311 0.000 1.085 187 L CA 1.407 56.113 54.840 -0.222 0.000 0.755 187 L CB -0.414 41.554 42.059 -0.153 0.000 0.904 187 L HN 0.324 nan 8.230 nan 0.000 0.435 188 E N -0.734 119.326 120.200 -0.234 0.000 2.051 188 E HA -0.274 4.074 4.350 -0.003 0.000 0.192 188 E C 2.076 178.517 176.600 -0.265 0.000 0.991 188 E CA 1.356 57.623 56.400 -0.223 0.000 0.799 188 E CB -0.130 29.505 29.700 -0.108 0.000 0.748 188 E HN 0.439 nan 8.360 nan 0.000 0.449 189 H N 0.904 119.743 119.070 -0.385 0.000 2.319 189 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 189 H C 1.894 176.915 175.328 -0.512 0.000 1.092 189 H CA 1.917 57.738 56.048 -0.378 0.000 1.302 189 H CB -0.222 29.326 29.762 -0.357 0.000 1.373 189 H HN 0.091 nan 8.280 nan 0.000 0.497 190 I N -0.162 119.928 120.570 -0.801 0.000 2.179 190 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 190 I C 2.332 177.951 176.117 -0.831 0.000 1.088 190 I CA 1.112 61.647 61.300 -1.275 0.000 1.357 190 I CB -0.297 36.968 38.000 -1.225 0.000 1.051 190 I HN 0.259 nan 8.210 nan 0.000 0.409 191 L N 0.467 121.313 121.223 -0.627 0.000 2.083 191 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 191 L C 2.311 178.980 176.870 -0.335 0.000 1.083 191 L CA 1.121 55.649 54.840 -0.520 0.000 0.752 191 L CB -0.833 40.717 42.059 -0.848 0.000 0.899 191 L HN 0.352 nan 8.230 nan 0.000 0.433 192 N N 0.015 118.540 118.700 -0.292 0.000 2.106 192 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 192 N C 1.740 177.115 175.510 -0.226 0.000 1.029 192 N CA 1.122 54.112 53.050 -0.100 0.000 0.848 192 N CB -0.161 38.294 38.487 -0.053 0.000 1.007 192 N HN 0.313 nan 8.380 nan 0.000 0.423 193 E N 1.057 121.038 120.200 -0.365 0.000 2.204 193 E HA -0.109 4.239 4.350 -0.003 0.000 0.195 193 E C 1.274 177.594 176.600 -0.466 0.000 0.990 193 E CA 0.665 56.867 56.400 -0.329 0.000 0.821 193 E CB -0.011 29.599 29.700 -0.148 0.000 0.750 193 E HN 0.421 nan 8.360 nan 0.000 0.477 194 E N -0.060 119.923 120.200 -0.362 0.000 2.442 194 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 194 E C -0.154 176.310 176.600 -0.227 0.000 1.030 194 E CA 0.154 56.414 56.400 -0.234 0.000 0.869 194 E CB 0.004 29.639 29.700 -0.109 0.000 0.857 194 E HN 0.317 nan 8.360 nan 0.000 0.505 195 H N -0.970 118.106 119.070 0.009 0.000 2.903 195 H HA -0.160 4.395 4.556 -0.003 0.000 0.285 195 H C -0.071 175.278 175.328 0.036 0.000 1.231 195 H CA 0.620 56.685 56.048 0.027 0.000 1.135 195 H CB -2.495 27.282 29.762 0.025 0.000 1.328 195 H HN 0.194 nan 8.280 nan 0.000 0.388 196 I N 0.518 121.146 120.570 0.097 0.000 2.336 196 I HA 0.429 4.597 4.170 -0.003 0.000 0.292 196 I C 1.121 177.355 176.117 0.196 0.000 0.991 196 I CA -0.486 60.870 61.300 0.092 0.000 1.227 196 I CB 1.511 39.520 38.000 0.014 0.000 1.366 196 I HN 0.303 nan 8.210 nan 0.000 0.466 197 A N 7.424 130.329 122.820 0.141 0.000 2.511 197 A HA 0.333 4.651 4.320 -0.003 0.000 0.242 197 A C -0.247 177.441 177.584 0.173 0.000 1.069 197 A CA 0.229 52.333 52.037 0.110 0.000 0.763 197 A CB -0.086 18.933 19.000 0.032 0.000 1.001 197 A HN 0.866 nan 8.150 nan 0.000 0.498 198 H N 0.294 119.353 119.070 -0.018 0.000 3.046 198 H HA 0.525 5.079 4.556 -0.003 0.000 0.363 198 H C -1.518 173.799 175.328 -0.018 0.000 1.203 198 H CA -0.985 55.049 56.048 -0.024 0.000 1.169 198 H CB 0.723 30.462 29.762 -0.039 0.000 1.851 198 H HN 0.638 nan 8.280 nan 0.000 0.546 199 E N 2.503 122.717 120.200 0.023 0.000 2.175 199 E HA 0.205 4.554 4.350 -0.003 0.000 0.278 199 E C -1.978 174.640 176.600 0.029 0.000 0.969 199 E CA -1.989 54.398 56.400 -0.021 0.000 0.796 199 E CB 2.105 31.800 29.700 -0.008 0.000 1.104 199 E HN 0.330 nan 8.360 nan 0.000 0.395 200 P HA -0.252 nan 4.420 nan 0.000 0.216 200 P C 1.313 178.635 177.300 0.036 0.000 1.154 200 P CA 1.388 64.513 63.100 0.042 0.000 0.865 200 P CB 0.217 31.928 31.700 0.017 0.000 0.789 201 R N -0.249 120.263 120.500 0.021 0.000 2.096 201 R HA -0.067 4.271 4.340 -0.003 0.000 0.235 201 R C 2.062 178.374 176.300 0.019 0.000 1.127 201 R CA 1.637 57.747 56.100 0.017 0.000 0.968 201 R CB -1.073 29.232 30.300 0.009 0.000 0.861 201 R HN 0.059 nan 8.270 nan 0.000 0.440 202 A N 0.947 123.782 122.820 0.024 0.000 1.902 202 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 202 A C 2.173 179.769 177.584 0.020 0.000 1.181 202 A CA 1.398 53.449 52.037 0.023 0.000 0.623 202 A CB -0.601 18.416 19.000 0.030 0.000 0.818 202 A HN 0.358 nan 8.150 nan 0.000 0.443 203 L N -0.747 120.495 121.223 0.032 0.000 2.131 203 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 203 L C 2.869 179.745 176.870 0.011 0.000 1.092 203 L CA 1.871 56.720 54.840 0.015 0.000 0.759 203 L CB -0.707 41.368 42.059 0.027 0.000 0.903 203 L HN 0.658 nan 8.230 nan 0.000 0.435 204 Q N 0.650 120.461 119.800 0.018 0.000 2.079 204 Q HA -0.180 4.158 4.340 -0.003 0.000 0.200 204 Q C 2.394 178.400 176.000 0.009 0.000 0.974 204 Q CA 1.251 57.063 55.803 0.014 0.000 0.840 204 Q CB 0.038 28.785 28.738 0.016 0.000 0.898 204 Q HN 0.510 nan 8.270 nan 0.000 0.430 205 L N 0.319 121.547 121.223 0.008 0.000 2.046 205 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 205 L C 2.406 179.277 176.870 0.002 0.000 1.077 205 L CA 0.862 55.705 54.840 0.005 0.000 0.747 205 L CB -0.368 41.695 42.059 0.006 0.000 0.896 205 L HN 0.322 nan 8.230 nan 0.000 0.432 206 L N -0.449 120.773 121.223 -0.001 0.000 2.027 206 L HA -0.145 4.193 4.340 -0.003 0.000 0.206 206 L C 2.867 179.733 176.870 -0.007 0.000 1.074 206 L CA 1.139 55.975 54.840 -0.007 0.000 0.745 206 L CB -0.707 41.343 42.059 -0.016 0.000 0.898 206 L HN 0.198 nan 8.230 nan 0.000 0.433 207 A N -0.039 122.777 122.820 -0.006 0.000 1.972 207 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 207 A C 2.380 179.964 177.584 0.001 0.000 1.169 207 A CA 1.482 53.517 52.037 -0.003 0.000 0.635 207 A CB -0.450 18.551 19.000 0.002 0.000 0.810 207 A HN 0.336 nan 8.150 nan 0.000 0.446 208 R N -1.005 119.497 120.500 0.002 0.000 2.153 208 R HA 0.108 4.446 4.340 -0.003 0.000 0.218 208 R C 2.111 178.413 176.300 0.003 0.000 1.072 208 R CA 0.857 56.959 56.100 0.004 0.000 0.990 208 R CB -0.194 30.109 30.300 0.004 0.000 0.889 208 R HN 0.477 nan 8.270 nan 0.000 0.452 209 A N 0.474 123.295 122.820 0.002 0.000 2.178 209 A HA 0.175 4.493 4.320 -0.003 0.000 0.211 209 A C 2.015 179.600 177.584 0.002 0.000 1.157 209 A CA 0.803 52.841 52.037 0.002 0.000 0.780 209 A CB -0.009 18.991 19.000 0.001 0.000 0.828 209 A HN 0.305 nan 8.150 nan 0.000 0.476 210 A N -0.530 122.291 122.820 0.001 0.000 2.119 210 A HA 0.115 4.433 4.320 -0.003 0.000 0.217 210 A C 0.760 178.347 177.584 0.005 0.000 1.153 210 A CA 0.776 52.814 52.037 0.001 0.000 0.692 210 A CB -0.252 18.747 19.000 -0.002 0.000 0.799 210 A HN 0.411 nan 8.150 nan 0.000 0.458 211 E N -2.044 118.159 120.200 0.005 0.000 2.228 211 E HA -0.264 4.084 4.350 -0.003 0.000 0.213 211 E C 0.970 177.575 176.600 0.009 0.000 1.282 211 E CA 0.993 57.398 56.400 0.008 0.000 0.707 211 E CB -2.028 27.677 29.700 0.008 0.000 1.150 211 E HN 1.517 nan 8.360 nan 0.000 0.362 212 G N -0.329 108.476 108.800 0.009 0.000 2.205 212 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.261 212 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.261 212 G C 0.275 175.182 174.900 0.011 0.000 0.980 212 G CA 0.686 45.793 45.100 0.011 0.000 0.632 212 G HN 0.757 nan 8.290 nan 0.000 0.533 213 S N 0.150 115.856 115.700 0.009 0.000 2.420 213 S HA 0.546 5.014 4.470 -0.003 0.000 0.313 213 S C 1.244 175.847 174.600 0.004 0.000 1.079 213 S CA -0.144 58.061 58.200 0.009 0.000 1.104 213 S CB 0.993 64.199 63.200 0.011 0.000 0.969 213 S HN 0.805 nan 8.310 nan 0.000 0.471 214 L N 5.830 127.054 121.223 0.003 0.000 2.291 214 L HA 0.203 4.541 4.340 -0.003 0.000 0.214 214 L C 2.393 179.263 176.870 -0.000 0.000 1.120 214 L CA 1.420 56.259 54.840 -0.002 0.000 0.799 214 L CB -0.701 41.358 42.059 -0.001 0.000 0.925 214 L HN 0.629 nan 8.230 nan 0.000 0.446 215 R N 0.116 120.619 120.500 0.005 0.000 2.066 215 R HA -0.130 4.208 4.340 -0.003 0.000 0.232 215 R C 1.629 177.932 176.300 0.005 0.000 1.131 215 R CA 1.784 57.889 56.100 0.008 0.000 0.955 215 R CB -0.601 29.706 30.300 0.011 0.000 0.851 215 R HN 0.361 nan 8.270 nan 0.000 0.432 216 D N 0.281 120.684 120.400 0.005 0.000 2.219 216 D HA -0.046 4.592 4.640 -0.003 0.000 0.205 216 D C 1.659 177.957 176.300 -0.003 0.000 0.970 216 D CA 1.289 55.291 54.000 0.003 0.000 0.851 216 D CB -0.130 40.673 40.800 0.005 0.000 0.943 216 D HN 0.303 nan 8.370 nan 0.000 0.488 217 A N 0.505 123.320 122.820 -0.007 0.000 1.877 217 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 217 A C 2.289 179.857 177.584 -0.027 0.000 1.186 217 A CA 0.866 52.893 52.037 -0.017 0.000 0.620 217 A CB -0.763 18.224 19.000 -0.021 0.000 0.822 217 A HN 0.207 nan 8.150 nan 0.000 0.443 218 L N -0.565 120.644 121.223 -0.025 0.000 2.083 218 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 218 L C 2.943 179.804 176.870 -0.016 0.000 1.083 218 L CA 1.499 56.321 54.840 -0.029 0.000 0.752 218 L CB -0.462 41.592 42.059 -0.010 0.000 0.899 218 L HN 0.542 nan 8.230 nan 0.000 0.433 219 S N 0.273 115.970 115.700 -0.005 0.000 2.356 219 S HA -0.145 4.323 4.470 -0.003 0.000 0.223 219 S C 2.004 176.601 174.600 -0.005 0.000 1.032 219 S CA 1.154 59.354 58.200 -0.001 0.000 1.005 219 S CB -0.173 63.029 63.200 0.004 0.000 0.867 219 S HN 0.313 nan 8.310 nan 0.000 0.449 220 L N 0.701 121.919 121.223 -0.009 0.000 2.093 220 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 220 L C 2.811 179.671 176.870 -0.016 0.000 1.085 220 L CA 1.522 56.356 54.840 -0.010 0.000 0.755 220 L CB -1.044 41.010 42.059 -0.009 0.000 0.904 220 L HN 0.340 nan 8.230 nan 0.000 0.435 221 T N -1.196 113.341 114.554 -0.028 0.000 2.746 221 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 221 T C 1.578 176.258 174.700 -0.032 0.000 1.039 221 T CA 1.350 63.425 62.100 -0.042 0.000 1.142 221 T CB -0.224 68.599 68.868 -0.075 0.000 0.866 221 T HN 0.305 nan 8.240 nan 0.000 0.444 222 D N 0.742 121.128 120.400 -0.024 0.000 2.123 222 D HA -0.123 4.515 4.640 -0.003 0.000 0.196 222 D C 2.220 178.517 176.300 -0.006 0.000 0.992 222 D CA 1.140 55.133 54.000 -0.011 0.000 0.833 222 D CB -0.162 40.638 40.800 -0.000 0.000 0.954 222 D HN 0.490 nan 8.370 nan 0.000 0.455 223 Q N 0.146 119.943 119.800 -0.005 0.000 2.172 223 Q HA -0.080 4.258 4.340 -0.003 0.000 0.200 223 Q C 1.994 177.993 176.000 -0.002 0.000 0.964 223 Q CA 1.225 57.027 55.803 -0.001 0.000 0.855 223 Q CB 0.041 28.779 28.738 -0.000 0.000 0.918 223 Q HN 0.157 nan 8.270 nan 0.000 0.444 224 A N 0.958 123.774 122.820 -0.006 0.000 1.877 224 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 224 A C 1.972 179.555 177.584 -0.001 0.000 1.186 224 A CA 1.326 53.360 52.037 -0.004 0.000 0.620 224 A CB -0.620 18.376 19.000 -0.007 0.000 0.822 224 A HN 0.469 nan 8.150 nan 0.000 0.443 225 I N -0.269 120.299 120.570 -0.005 0.000 2.113 225 I HA -0.271 3.897 4.170 -0.003 0.000 0.238 225 I C 3.016 179.135 176.117 0.004 0.000 1.070 225 I CA 1.146 62.446 61.300 -0.001 0.000 1.332 225 I CB -0.506 37.490 38.000 -0.006 0.000 1.044 225 I HN 0.344 nan 8.210 nan 0.000 0.402 226 A N 0.688 123.510 122.820 0.003 0.000 1.940 226 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 226 A C 2.371 179.958 177.584 0.005 0.000 1.176 226 A CA 2.448 54.489 52.037 0.005 0.000 0.631 226 A CB -0.749 18.254 19.000 0.005 0.000 0.814 226 A HN 0.562 nan 8.150 nan 0.000 0.446 227 S N -1.760 113.943 115.700 0.004 0.000 2.556 227 S HA 0.352 4.820 4.470 -0.003 0.000 0.216 227 S C 0.997 175.600 174.600 0.005 0.000 0.970 227 S CA 0.474 58.676 58.200 0.004 0.000 0.912 227 S CB 0.078 63.281 63.200 0.004 0.000 0.790 227 S HN 0.789 nan 8.310 nan 0.000 0.504 228 G N 1.062 109.865 108.800 0.006 0.000 4.928 228 G HA2 0.486 4.445 3.960 -0.003 0.000 0.321 228 G HA3 0.486 4.445 3.960 -0.003 0.000 0.321 228 G C -0.737 174.169 174.900 0.009 0.000 1.455 228 G CA -0.722 44.382 45.100 0.007 0.000 1.081 228 G HN 0.243 nan 8.290 nan 0.000 0.569 229 D N -0.117 120.288 120.400 0.008 0.000 2.733 229 D HA -0.187 4.451 4.640 -0.003 0.000 0.232 229 D C 1.698 178.005 176.300 0.012 0.000 1.161 229 D CA 2.009 56.015 54.000 0.009 0.000 0.653 229 D CB -1.035 39.770 40.800 0.008 0.000 1.052 229 D HN 1.198 nan 8.370 nan 0.000 0.424 230 G N -0.808 108.000 108.800 0.013 0.000 2.148 230 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.254 230 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.254 230 G C 0.161 175.074 174.900 0.022 0.000 0.981 230 G CA 0.841 45.951 45.100 0.017 0.000 0.670 230 G HN 0.825 nan 8.290 nan 0.000 0.528 231 Q N -1.884 117.929 119.800 0.022 0.000 2.605 231 Q HA 0.770 5.108 4.340 -0.003 0.000 0.296 231 Q C -1.084 174.934 176.000 0.030 0.000 1.056 231 Q CA -1.193 54.629 55.803 0.033 0.000 0.778 231 Q CB 2.219 30.976 28.738 0.031 0.000 1.497 231 Q HN 0.430 nan 8.270 nan 0.000 0.443 232 V N 2.161 122.105 119.914 0.050 0.000 2.305 232 V HA 0.421 4.539 4.120 -0.003 0.000 0.275 232 V C -0.602 175.520 176.094 0.046 0.000 1.020 232 V CA -0.403 61.922 62.300 0.042 0.000 0.811 232 V CB 0.696 32.544 31.823 0.042 0.000 1.031 232 V HN 0.792 nan 8.190 nan 0.000 0.439 233 S N 2.233 117.948 115.700 0.025 0.000 2.549 233 S HA 0.370 4.838 4.470 -0.003 0.000 0.297 233 S C 1.070 175.678 174.600 0.014 0.000 1.115 233 S CA -0.160 58.051 58.200 0.018 0.000 1.059 233 S CB 1.802 65.008 63.200 0.010 0.000 1.046 233 S HN 0.506 nan 8.310 nan 0.000 0.506 234 T N 2.189 116.749 114.554 0.011 0.000 2.720 234 T HA -0.157 4.191 4.350 -0.003 0.000 0.268 234 T C 1.863 176.567 174.700 0.006 0.000 1.037 234 T CA 1.820 63.925 62.100 0.009 0.000 1.144 234 T CB -0.415 68.457 68.868 0.006 0.000 0.864 234 T HN 0.686 nan 8.240 nan 0.000 0.444 235 Q N 0.303 120.106 119.800 0.005 0.000 2.020 235 Q HA -0.083 4.255 4.340 -0.003 0.000 0.202 235 Q C 2.811 178.814 176.000 0.004 0.000 0.982 235 Q CA 1.543 57.348 55.803 0.004 0.000 0.838 235 Q CB -0.370 28.370 28.738 0.003 0.000 0.899 235 Q HN 0.568 nan 8.270 nan 0.000 0.423 236 A N 0.480 123.303 122.820 0.005 0.000 1.865 236 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 236 A C 2.369 179.955 177.584 0.005 0.000 1.191 236 A CA 1.735 53.775 52.037 0.005 0.000 0.623 236 A CB -0.988 18.015 19.000 0.006 0.000 0.826 236 A HN 0.224 nan 8.150 nan 0.000 0.444 237 V N -0.453 119.465 119.914 0.006 0.000 2.287 237 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 237 V C 2.797 178.893 176.094 0.004 0.000 1.053 237 V CA 2.442 64.745 62.300 0.004 0.000 1.027 237 V CB -0.933 30.894 31.823 0.006 0.000 0.646 237 V HN 0.634 nan 8.190 nan 0.000 0.447 238 S N -0.744 114.959 115.700 0.004 0.000 2.383 238 S HA -0.210 4.258 4.470 -0.003 0.000 0.229 238 S C 2.073 176.675 174.600 0.003 0.000 1.030 238 S CA 1.631 59.833 58.200 0.004 0.000 1.002 238 S CB -0.310 62.892 63.200 0.004 0.000 0.829 238 S HN 0.649 nan 8.310 nan 0.000 0.467 239 A N 1.112 123.934 122.820 0.003 0.000 1.897 239 A HA 0.042 4.360 4.320 -0.003 0.000 0.215 239 A C 2.170 179.756 177.584 0.003 0.000 1.181 239 A CA 1.500 53.539 52.037 0.003 0.000 0.620 239 A CB -0.676 18.326 19.000 0.003 0.000 0.821 239 A HN 0.655 nan 8.150 nan 0.000 0.443 240 M N -0.356 119.245 119.600 0.003 0.000 2.065 240 M HA -0.131 4.347 4.480 -0.003 0.000 0.259 240 M C 1.813 178.114 176.300 0.002 0.000 1.069 240 M CA 1.867 57.168 55.300 0.003 0.000 1.110 240 M CB -0.310 32.291 32.600 0.002 0.000 1.328 240 M HN 0.361 nan 8.290 nan 0.000 0.405 241 L N 0.449 121.673 121.223 0.002 0.000 2.275 241 L HA 0.030 4.368 4.340 -0.003 0.000 0.215 241 L C 1.394 178.265 176.870 0.003 0.000 1.119 241 L CA 0.545 55.387 54.840 0.002 0.000 0.790 241 L CB -1.282 40.778 42.059 0.002 0.000 0.919 241 L HN 0.756 nan 8.230 nan 0.000 0.443 242 G N -0.173 108.629 108.800 0.003 0.000 2.645 242 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.239 242 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.239 242 G C 0.114 175.016 174.900 0.003 0.000 1.331 242 G CA 0.039 45.141 45.100 0.003 0.000 0.890 242 G HN 0.562 nan 8.290 nan 0.000 0.572 243 T N 0.000 114.556 114.554 0.003 0.000 3.816 243 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 243 T CA 0.000 62.102 62.100 0.003 0.000 1.349 243 T CB 0.000 68.870 68.868 0.003 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658