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 3mcu_1_F DATA FIRST_RESID 2 DATA SEQUENCE SLKGKRIGFG FTGSHCTYEE VXPHLEKLIA EGAEVRPVVS YTXXXXXXXX DATA SEQUENCE XXXAEWIKKI EEITGFKAIN SIVGAEPLGP KIPLDCXVIA PLTGNSXSKF DATA SEQUENCE ANAXTDSPVL XAAKATLRNG KPVVLAVSTN DALGLNGVNL XRLXATKNIY DATA SEQUENCE FVPFGQDAPE KKPNSXVARX ELLEDTVLEA LQGKQLQPVV VEKFRYXN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 L N 2.754 123.977 121.223 0.000 0.000 2.599 3 L HA 0.270 4.612 4.340 0.004 0.000 0.230 3 L C 1.421 178.296 176.870 0.008 0.000 1.141 3 L CA 0.803 55.645 54.840 0.003 0.000 0.877 3 L CB -0.993 41.074 42.059 0.014 0.000 1.009 3 L HN 0.631 nan 8.230 nan 0.000 0.447 4 K N 0.876 121.281 120.400 0.008 0.000 2.436 4 K HA 0.210 4.533 4.320 0.004 0.000 0.282 4 K C 1.085 177.690 176.600 0.009 0.000 1.044 4 K CA 0.905 57.199 56.287 0.011 0.000 1.028 4 K CB 0.189 32.695 32.500 0.009 0.000 0.919 4 K HN 0.317 nan 8.250 nan 0.000 0.474 5 G N 3.412 112.221 108.800 0.014 0.000 2.179 5 G HA2 -0.206 3.756 3.960 0.004 0.000 0.260 5 G HA3 -0.206 3.756 3.960 0.004 0.000 0.260 5 G C -0.383 174.521 174.900 0.006 0.000 0.977 5 G CA 0.086 45.193 45.100 0.013 0.000 0.641 5 G HN 0.559 nan 8.290 nan 0.000 0.533 6 K N 0.379 120.781 120.400 0.003 0.000 2.183 6 K HA 0.427 4.749 4.320 0.004 0.000 0.274 6 K C 0.344 176.937 176.600 -0.011 0.000 1.009 6 K CA -0.862 55.420 56.287 -0.008 0.000 0.888 6 K CB 1.611 34.102 32.500 -0.014 0.000 1.078 6 K HN 0.368 nan 8.250 nan 0.000 0.459 7 R N 3.786 124.270 120.500 -0.027 0.000 2.216 7 R HA 0.224 4.566 4.340 0.004 0.000 0.332 7 R C -0.323 175.941 176.300 -0.060 0.000 1.056 7 R CA -0.226 55.843 56.100 -0.052 0.000 0.901 7 R CB 0.292 30.549 30.300 -0.072 0.000 1.039 7 R HN 0.583 nan 8.270 nan 0.000 0.456 8 I N 4.349 124.888 120.570 -0.052 0.000 2.418 8 I HA 0.432 4.604 4.170 0.004 0.000 0.287 8 I C -0.394 175.693 176.117 -0.050 0.000 1.008 8 I CA -0.237 61.033 61.300 -0.050 0.000 1.104 8 I CB 1.341 39.326 38.000 -0.025 0.000 1.264 8 I HN 0.746 nan 8.210 nan 0.000 0.438 9 G N 6.345 115.090 108.800 -0.093 0.000 2.467 9 G HA2 0.365 4.327 3.960 0.004 0.000 0.257 9 G HA3 0.365 4.327 3.960 0.004 0.000 0.257 9 G C -1.500 173.335 174.900 -0.109 0.000 1.227 9 G CA -0.306 44.733 45.100 -0.101 0.000 0.835 9 G HN 0.635 nan 8.290 nan 0.000 0.556 10 F N 1.572 121.373 119.950 -0.247 0.000 2.659 10 F HA 0.530 5.059 4.527 0.003 0.000 0.342 10 F C 0.449 175.888 175.800 -0.601 0.000 1.168 10 F CA -0.697 57.062 58.000 -0.400 0.000 1.003 10 F CB 1.719 40.523 39.000 -0.326 0.000 1.267 10 F HN 0.714 nan 8.300 nan 0.000 0.463 11 G N 4.202 112.684 108.800 -0.531 0.000 2.400 11 G HA2 0.595 4.557 3.960 0.004 0.000 0.333 11 G HA3 0.595 4.557 3.960 0.004 0.000 0.333 11 G C -1.790 172.698 174.900 -0.687 0.000 1.143 11 G CA -0.429 44.386 45.100 -0.475 0.000 0.914 11 G HN 0.431 nan 8.290 nan 0.000 0.480 12 F N 0.710 120.583 119.950 -0.128 0.000 2.493 12 F HA 0.573 5.103 4.527 0.005 0.000 0.329 12 F C 0.687 176.423 175.800 -0.107 0.000 1.126 12 F CA -0.773 57.117 58.000 -0.183 0.000 0.937 12 F CB 2.761 41.442 39.000 -0.531 0.000 1.146 12 F HN 0.573 nan 8.300 nan 0.000 0.442 13 T N -0.110 114.527 114.554 0.138 0.000 2.924 13 T HA 0.908 5.260 4.350 0.004 0.000 0.291 13 T C 0.053 174.867 174.700 0.190 0.000 1.045 13 T CA -0.199 61.942 62.100 0.067 0.000 1.015 13 T CB 1.679 70.531 68.868 -0.027 0.000 1.103 13 T HN 1.523 nan 8.240 nan 0.000 0.496 14 G N 1.012 109.886 108.800 0.123 0.000 2.627 14 G HA2 0.063 4.025 3.960 0.004 0.000 0.214 14 G HA3 0.063 4.025 3.960 0.004 0.000 0.214 14 G C 0.083 175.089 174.900 0.175 0.000 1.331 14 G CA -0.206 44.979 45.100 0.141 0.000 0.891 14 G HN 1.649 nan 8.290 nan 0.000 0.539 15 S N -1.107 114.612 115.700 0.033 0.000 2.540 15 S HA 0.076 4.549 4.470 0.004 0.000 0.272 15 S C 1.531 176.078 174.600 -0.089 0.000 1.357 15 S CA 1.311 59.463 58.200 -0.080 0.000 1.011 15 S CB 0.058 63.182 63.200 -0.127 0.000 0.852 15 S HN 0.702 nan 8.310 nan 0.000 0.535 16 H N 0.823 119.859 119.070 -0.056 0.000 2.384 16 H HA -0.005 4.553 4.556 0.004 0.000 0.300 16 H C 2.221 177.347 175.328 -0.336 0.000 1.057 16 H CA 1.216 57.234 56.048 -0.051 0.000 1.370 16 H CB -0.237 29.580 29.762 0.092 0.000 1.417 16 H HN 0.839 nan 8.280 nan 0.000 0.527 17 C N 0.986 120.205 119.300 -0.136 0.000 2.485 17 C HA 0.031 4.493 4.460 0.004 0.000 0.283 17 C C 1.884 176.603 174.990 -0.452 0.000 1.478 17 C CA 0.237 59.136 59.018 -0.199 0.000 1.741 17 C CB -1.720 26.002 27.740 -0.031 0.000 1.675 17 C HN 0.352 nan 8.230 nan 0.000 0.573 18 T N -0.272 113.823 114.554 -0.765 0.000 3.215 18 T HA 0.031 4.383 4.350 0.004 0.000 0.254 18 T C 0.016 174.328 174.700 -0.647 0.000 1.149 18 T CA 0.786 62.462 62.100 -0.707 0.000 1.042 18 T CB -0.541 67.927 68.868 -0.667 0.000 0.966 18 T HN 0.755 nan 8.240 nan 0.000 0.534 19 Y N 0.795 120.892 120.300 -0.339 0.000 2.713 19 Y HA 0.335 4.889 4.550 0.007 0.000 0.269 19 Y C 1.171 176.701 175.900 -0.617 0.000 1.106 19 Y CA -1.840 56.008 58.100 -0.421 0.000 1.174 19 Y CB -0.647 37.495 38.460 -0.531 0.000 1.186 19 Y HN 0.306 nan 8.280 nan 0.000 0.555 20 E N -0.802 119.159 120.200 -0.399 0.000 2.482 20 E HA -0.036 4.316 4.350 0.004 0.000 0.196 20 E C 0.909 177.495 176.600 -0.023 0.000 1.047 20 E CA 0.903 57.181 56.400 -0.203 0.000 0.869 20 E CB 0.050 29.717 29.700 -0.055 0.000 0.836 20 E HN 0.513 nan 8.360 nan 0.000 0.520 21 E N 0.641 120.852 120.200 0.019 0.000 2.132 21 E HA 0.042 4.394 4.350 0.004 0.000 0.193 21 E C 0.974 177.703 176.600 0.216 0.000 0.951 21 E CA 0.720 57.191 56.400 0.119 0.000 0.843 21 E CB 0.344 30.134 29.700 0.149 0.000 0.807 21 E HN 0.241 nan 8.360 nan 0.000 0.467 25 H N 0.125 119.199 119.070 0.007 0.000 2.372 25 H HA 0.144 4.702 4.556 0.003 0.000 0.301 25 H C 1.877 177.178 175.328 -0.044 0.000 1.065 25 H CA 1.177 57.240 56.048 0.024 0.000 1.364 25 H CB 0.001 29.830 29.762 0.111 0.000 1.406 25 H HN 0.112 nan 8.280 nan 0.000 0.521 26 L N 0.597 121.778 121.223 -0.070 0.000 2.013 26 L HA -0.216 4.126 4.340 0.004 0.000 0.212 26 L C 2.661 179.521 176.870 -0.017 0.000 1.073 26 L CA 1.401 56.170 54.840 -0.117 0.000 0.753 26 L CB -0.345 41.624 42.059 -0.150 0.000 0.890 26 L HN 0.187 nan 8.230 nan 0.000 0.432 27 E N 0.595 120.786 120.200 -0.015 0.000 2.033 27 E HA -0.236 4.116 4.350 0.004 0.000 0.199 27 E C 2.147 178.755 176.600 0.013 0.000 1.011 27 E CA 1.622 58.021 56.400 -0.002 0.000 0.815 27 E CB 0.002 29.694 29.700 -0.013 0.000 0.755 27 E HN 0.254 nan 8.360 nan 0.000 0.451 28 K N -0.232 120.179 120.400 0.017 0.000 2.032 28 K HA -0.125 4.197 4.320 0.004 0.000 0.209 28 K C 2.269 178.903 176.600 0.055 0.000 1.048 28 K CA 1.374 57.682 56.287 0.036 0.000 0.927 28 K CB -0.277 32.253 32.500 0.050 0.000 0.712 28 K HN 0.135 nan 8.250 nan 0.000 0.441 29 L N 0.753 122.023 121.223 0.080 0.000 2.012 29 L HA -0.226 4.117 4.340 0.004 0.000 0.210 29 L C 2.399 179.305 176.870 0.059 0.000 1.073 29 L CA 1.280 56.169 54.840 0.083 0.000 0.748 29 L CB -0.431 41.700 42.059 0.120 0.000 0.891 29 L HN 0.208 nan 8.230 nan 0.000 0.431 30 I N -0.238 120.363 120.570 0.051 0.000 2.163 30 I HA -0.271 3.901 4.170 0.004 0.000 0.240 30 I C 2.796 178.935 176.117 0.037 0.000 1.081 30 I CA 1.136 62.464 61.300 0.047 0.000 1.353 30 I CB -0.469 37.556 38.000 0.043 0.000 1.054 30 I HN 0.196 nan 8.210 nan 0.000 0.407 31 A N 0.098 122.936 122.820 0.029 0.000 2.032 31 A HA -0.276 4.046 4.320 0.004 0.000 0.221 31 A C 2.052 179.651 177.584 0.024 0.000 1.165 31 A CA 1.964 54.014 52.037 0.023 0.000 0.645 31 A CB -0.546 18.465 19.000 0.018 0.000 0.807 31 A HN 0.389 nan 8.150 nan 0.000 0.453 32 E N -1.513 118.705 120.200 0.030 0.000 2.502 32 E HA 0.284 4.636 4.350 0.004 0.000 0.194 32 E C 1.022 177.637 176.600 0.025 0.000 1.062 32 E CA 0.764 57.180 56.400 0.027 0.000 0.867 32 E CB -0.244 29.474 29.700 0.031 0.000 0.888 32 E HN 0.781 nan 8.360 nan 0.000 0.510 33 G N -0.762 108.056 108.800 0.029 0.000 2.140 33 G HA2 -0.177 3.786 3.960 0.004 0.000 0.211 33 G HA3 -0.177 3.786 3.960 0.004 0.000 0.211 33 G C 0.127 175.047 174.900 0.034 0.000 1.013 33 G CA 0.026 45.143 45.100 0.029 0.000 0.705 33 G HN 0.487 nan 8.290 nan 0.000 0.508 34 A N -0.356 122.489 122.820 0.041 0.000 2.320 34 A HA 0.803 5.125 4.320 0.004 0.000 0.334 34 A C 0.192 177.813 177.584 0.062 0.000 1.147 34 A CA -0.030 52.032 52.037 0.042 0.000 0.820 34 A CB 1.054 20.077 19.000 0.038 0.000 1.218 34 A HN 0.613 nan 8.150 nan 0.000 0.482 35 E N 1.696 121.931 120.200 0.059 0.000 2.130 35 E HA 0.448 4.800 4.350 0.004 0.000 0.284 35 E C -1.331 175.283 176.600 0.025 0.000 1.018 35 E CA -0.314 56.140 56.400 0.090 0.000 0.817 35 E CB 0.716 30.466 29.700 0.085 0.000 1.078 35 E HN 0.350 nan 8.360 nan 0.000 0.396 36 V N 6.274 126.230 119.914 0.070 0.000 2.370 36 V HA 0.337 4.459 4.120 0.004 0.000 0.279 36 V C 0.065 176.141 176.094 -0.030 0.000 1.029 36 V CA -0.766 61.557 62.300 0.038 0.000 0.870 36 V CB 1.236 33.111 31.823 0.085 0.000 0.984 36 V HN 0.608 nan 8.190 nan 0.000 0.451 37 R N 5.508 125.935 120.500 -0.122 0.000 2.215 37 R HA 0.426 4.768 4.340 0.004 0.000 0.336 37 R C -2.808 173.478 176.300 -0.023 0.000 0.996 37 R CA -2.209 53.783 56.100 -0.181 0.000 0.847 37 R CB 1.563 31.687 30.300 -0.293 0.000 1.127 37 R HN 0.400 nan 8.270 nan 0.000 0.465 38 P HA 0.184 nan 4.420 nan 0.000 0.284 38 P C -0.655 176.696 177.300 0.085 0.000 1.253 38 P CA -0.498 62.681 63.100 0.132 0.000 0.800 38 P CB 1.370 33.181 31.700 0.185 0.000 0.961 39 V N 4.123 124.085 119.914 0.081 0.000 2.686 39 V HA 0.670 4.792 4.120 0.004 0.000 0.306 39 V C -1.056 175.092 176.094 0.091 0.000 1.065 39 V CA -0.995 61.330 62.300 0.041 0.000 0.894 39 V CB 2.150 33.952 31.823 -0.036 0.000 1.004 39 V HN 0.383 nan 8.190 nan 0.000 0.424 40 V N 3.697 123.653 119.914 0.070 0.000 2.540 40 V HA 0.616 4.739 4.120 0.004 0.000 0.302 40 V C 0.960 177.037 176.094 -0.028 0.000 1.035 40 V CA 0.348 62.688 62.300 0.067 0.000 0.873 40 V CB 1.036 32.895 31.823 0.060 0.000 0.992 40 V HN 1.158 nan 8.190 nan 0.000 0.428 41 S N 2.151 117.765 115.700 -0.143 0.000 2.547 41 S HA 0.094 4.566 4.470 0.004 0.000 0.235 41 S C 0.147 174.477 174.600 -0.450 0.000 0.980 41 S CA 0.641 58.636 58.200 -0.341 0.000 0.941 41 S CB -0.649 62.247 63.200 -0.506 0.000 0.763 41 S HN 0.809 nan 8.310 nan 0.000 0.532 42 Y N 1.322 121.689 120.300 0.111 0.000 2.373 42 Y HA 0.520 5.073 4.550 0.005 0.000 0.336 42 Y C 0.811 176.747 175.900 0.061 0.000 0.979 42 Y CA -1.719 56.442 58.100 0.103 0.000 1.080 42 Y CB 0.717 39.284 38.460 0.177 0.000 1.190 42 Y HN -0.109 nan 8.280 nan 0.000 0.446 56 E N -0.085 120.125 120.200 0.017 0.000 2.392 56 E HA 0.176 4.528 4.350 0.004 0.000 0.307 56 E C 0.586 177.228 176.600 0.070 0.000 1.505 56 E CA -0.436 55.982 56.400 0.030 0.000 1.716 56 E CB -0.810 28.890 29.700 -0.001 0.000 1.450 56 E HN 0.617 nan 8.360 nan 0.000 0.484 57 W N 0.548 121.824 121.300 -0.039 0.000 2.468 57 W HA -0.068 4.591 4.660 -0.002 0.000 0.262 57 W C 1.487 177.958 176.519 -0.080 0.000 1.241 57 W CA 0.803 58.123 57.345 -0.043 0.000 1.232 57 W CB 0.069 29.520 29.460 -0.015 0.000 1.124 57 W HN 0.507 nan 8.180 nan 0.000 0.597 58 I N 0.624 121.279 120.570 0.141 0.000 2.703 58 I HA -0.185 3.987 4.170 0.004 0.000 0.259 58 I C 1.969 178.096 176.117 0.018 0.000 1.151 58 I CA 0.938 62.247 61.300 0.016 0.000 1.470 58 I CB -0.265 37.720 38.000 -0.025 0.000 1.112 58 I HN -0.248 nan 8.210 nan 0.000 0.437 59 K N 0.946 121.362 120.400 0.027 0.000 2.211 59 K HA -0.231 4.092 4.320 0.004 0.000 0.204 59 K C 1.932 178.542 176.600 0.017 0.000 1.047 59 K CA 1.021 57.317 56.287 0.014 0.000 0.935 59 K CB -0.163 32.338 32.500 0.003 0.000 0.728 59 K HN 0.364 nan 8.250 nan 0.000 0.452 60 K N 0.964 121.386 120.400 0.036 0.000 2.116 60 K HA 0.010 4.332 4.320 0.004 0.000 0.203 60 K C 2.149 178.770 176.600 0.035 0.000 1.052 60 K CA 0.447 56.757 56.287 0.039 0.000 0.952 60 K CB 0.050 32.591 32.500 0.069 0.000 0.729 60 K HN -0.019 nan 8.250 nan 0.000 0.446 61 I N 1.375 121.960 120.570 0.024 0.000 2.127 61 I HA -0.292 3.880 4.170 0.004 0.000 0.241 61 I C 1.784 177.915 176.117 0.023 0.000 1.075 61 I CA 1.591 62.885 61.300 -0.009 0.000 1.334 61 I CB -0.260 37.689 38.000 -0.085 0.000 1.040 61 I HN 0.223 nan 8.210 nan 0.000 0.405 62 E N 0.101 120.318 120.200 0.028 0.000 2.401 62 E HA -0.237 4.115 4.350 0.004 0.000 0.199 62 E C 1.931 178.546 176.600 0.025 0.000 1.023 62 E CA 0.731 57.158 56.400 0.044 0.000 0.859 62 E CB -0.002 29.720 29.700 0.037 0.000 0.780 62 E HN 0.520 nan 8.360 nan 0.000 0.523 63 E N 0.867 121.076 120.200 0.015 0.000 2.045 63 E HA -0.096 4.256 4.350 0.004 0.000 0.190 63 E C 2.078 178.680 176.600 0.005 0.000 0.968 63 E CA 0.250 56.651 56.400 0.002 0.000 0.813 63 E CB 0.041 29.741 29.700 0.000 0.000 0.780 63 E HN 0.137 nan 8.360 nan 0.000 0.455 64 I N 1.197 121.775 120.570 0.014 0.000 2.143 64 I HA -0.244 3.928 4.170 0.004 0.000 0.245 64 I C 1.901 178.034 176.117 0.026 0.000 1.068 64 I CA 1.343 62.653 61.300 0.016 0.000 1.326 64 I CB -0.346 37.663 38.000 0.015 0.000 1.028 64 I HN 0.189 nan 8.210 nan 0.000 0.412 65 T N -0.724 113.859 114.554 0.049 0.000 2.944 65 T HA 0.481 4.833 4.350 0.004 0.000 0.284 65 T C 0.570 175.291 174.700 0.035 0.000 1.010 65 T CA -0.332 61.822 62.100 0.090 0.000 1.025 65 T CB 1.609 70.595 68.868 0.197 0.000 1.079 65 T HN 0.261 nan 8.240 nan 0.000 0.516 66 G N 1.878 110.637 108.800 -0.069 0.000 3.782 66 G HA2 0.466 4.428 3.960 0.004 0.000 0.288 66 G HA3 0.466 4.428 3.960 0.004 0.000 0.288 66 G C -0.674 173.856 174.900 -0.616 0.000 1.300 66 G CA -0.312 44.594 45.100 -0.323 0.000 1.261 66 G HN 0.477 nan 8.290 nan 0.000 0.591 67 F N -0.273 119.682 119.950 0.008 0.000 2.578 67 F HA 0.460 4.989 4.527 0.003 0.000 0.311 67 F C -0.143 175.664 175.800 0.012 0.000 1.094 67 F CA -1.345 56.662 58.000 0.011 0.000 0.923 67 F CB 2.076 41.085 39.000 0.014 0.000 1.230 67 F HN -0.189 nan 8.300 nan 0.000 0.450 68 K N 1.664 122.179 120.400 0.192 0.000 2.401 68 K HA 0.503 4.825 4.320 0.004 0.000 0.278 68 K C -0.171 176.503 176.600 0.124 0.000 1.018 68 K CA -0.249 56.108 56.287 0.118 0.000 0.981 68 K CB 0.368 32.919 32.500 0.085 0.000 0.933 68 K HN 0.633 nan 8.250 nan 0.000 0.477 69 A N 4.125 126.998 122.820 0.089 0.000 2.451 69 A HA 0.182 4.505 4.320 0.004 0.000 0.266 69 A C 0.006 177.625 177.584 0.059 0.000 1.119 69 A CA -0.518 51.566 52.037 0.079 0.000 0.786 69 A CB -0.528 18.513 19.000 0.068 0.000 1.061 69 A HN 0.769 nan 8.150 nan 0.000 0.503 70 I N 2.910 123.507 120.570 0.045 0.000 2.742 70 I HA -0.084 4.088 4.170 0.004 0.000 0.287 70 I C 0.722 176.855 176.117 0.027 0.000 1.186 70 I CA 0.402 61.718 61.300 0.027 0.000 1.417 70 I CB 0.342 38.344 38.000 0.002 0.000 1.377 70 I HN 0.900 nan 8.210 nan 0.000 0.556 71 N N 2.625 121.343 118.700 0.031 0.000 2.143 71 N HA 0.050 4.792 4.740 0.004 0.000 0.229 71 N C -0.398 175.136 175.510 0.039 0.000 1.294 71 N CA -0.438 52.636 53.050 0.039 0.000 0.883 71 N CB 0.584 39.102 38.487 0.052 0.000 1.148 71 N HN 0.491 nan 8.380 nan 0.000 0.511 72 S N -0.930 114.786 115.700 0.027 0.000 2.570 72 S HA 0.535 5.007 4.470 0.004 0.000 0.286 72 S C 0.826 175.434 174.600 0.013 0.000 1.099 72 S CA -0.955 57.261 58.200 0.026 0.000 0.913 72 S CB 1.023 64.240 63.200 0.028 0.000 1.085 72 S HN -0.002 nan 8.310 nan 0.000 0.480 73 I N 1.170 121.748 120.570 0.014 0.000 2.208 73 I HA -0.167 4.005 4.170 0.004 0.000 0.245 73 I C 2.131 178.250 176.117 0.004 0.000 1.097 73 I CA 1.150 62.453 61.300 0.006 0.000 1.363 73 I CB -0.499 37.507 38.000 0.011 0.000 1.051 73 I HN 0.524 nan 8.210 nan 0.000 0.413 74 V N 1.102 121.021 119.914 0.009 0.000 2.427 74 V HA -0.155 3.967 4.120 0.004 0.000 0.248 74 V C 2.570 178.667 176.094 0.006 0.000 1.051 74 V CA 2.037 64.342 62.300 0.008 0.000 1.048 74 V CB -1.134 30.696 31.823 0.012 0.000 0.666 74 V HN 0.566 nan 8.190 nan 0.000 0.456 75 G N -0.639 108.166 108.800 0.008 0.000 2.498 75 G HA2 -0.101 3.861 3.960 0.004 0.000 0.219 75 G HA3 -0.101 3.861 3.960 0.004 0.000 0.219 75 G C 1.569 176.467 174.900 -0.004 0.000 1.119 75 G CA 0.966 46.071 45.100 0.007 0.000 0.766 75 G HN 0.601 nan 8.290 nan 0.000 0.552 76 A N 0.497 123.311 122.820 -0.010 0.000 1.984 76 A HA 0.235 4.557 4.320 0.004 0.000 0.214 76 A C 2.014 179.584 177.584 -0.023 0.000 1.173 76 A CA 1.145 53.168 52.037 -0.024 0.000 0.673 76 A CB -0.079 18.903 19.000 -0.030 0.000 0.830 76 A HN 0.374 nan 8.150 nan 0.000 0.453 77 E N 0.092 120.284 120.200 -0.013 0.000 2.097 77 E HA -0.180 4.173 4.350 0.004 0.000 0.196 77 E C -0.784 175.808 176.600 -0.013 0.000 1.000 77 E CA 1.566 57.960 56.400 -0.011 0.000 0.804 77 E CB -1.008 28.690 29.700 -0.004 0.000 0.740 77 E HN 0.449 nan 8.360 nan 0.000 0.454 78 P HA -0.131 nan 4.420 nan 0.000 0.223 78 P C 0.870 178.156 177.300 -0.022 0.000 1.144 78 P CA 0.713 63.805 63.100 -0.013 0.000 0.783 78 P CB 0.080 31.774 31.700 -0.008 0.000 0.771 79 L N -1.207 119.998 121.223 -0.032 0.000 2.450 79 L HA -0.030 4.313 4.340 0.004 0.000 0.224 79 L C 2.155 179.004 176.870 -0.034 0.000 1.149 79 L CA 1.464 56.278 54.840 -0.044 0.000 0.816 79 L CB -1.830 40.196 42.059 -0.056 0.000 0.932 79 L HN 0.020 nan 8.230 nan 0.000 0.449 80 G N 0.151 108.937 108.800 -0.023 0.000 2.518 80 G HA2 -0.063 3.900 3.960 0.004 0.000 0.213 80 G HA3 -0.063 3.900 3.960 0.004 0.000 0.213 80 G C -0.820 174.072 174.900 -0.013 0.000 1.226 80 G CA 0.680 45.770 45.100 -0.016 0.000 0.822 80 G HN 0.353 nan 8.290 nan 0.000 0.546 81 P HA 0.178 nan 4.420 nan 0.000 0.238 81 P C 1.050 178.345 177.300 -0.008 0.000 1.183 81 P CA 0.883 63.979 63.100 -0.007 0.000 0.813 81 P CB 0.512 32.209 31.700 -0.004 0.000 0.944 82 K N 0.451 120.846 120.400 -0.009 0.000 2.225 82 K HA 0.240 4.563 4.320 0.004 0.000 0.204 82 K C 1.378 177.971 176.600 -0.012 0.000 1.047 82 K CA 0.721 57.004 56.287 -0.007 0.000 0.970 82 K CB 0.155 32.653 32.500 -0.003 0.000 0.939 82 K HN 0.158 nan 8.250 nan 0.000 0.472 83 I N 1.493 122.049 120.570 -0.023 0.000 2.778 83 I HA 0.340 4.512 4.170 0.004 0.000 0.285 83 I C -2.768 173.319 176.117 -0.049 0.000 1.236 83 I CA -2.433 58.844 61.300 -0.038 0.000 1.089 83 I CB 0.612 38.580 38.000 -0.054 0.000 1.601 83 I HN -0.218 nan 8.210 nan 0.000 0.573 84 P HA 0.190 nan 4.420 nan 0.000 0.269 84 P C -0.346 176.924 177.300 -0.050 0.000 1.209 84 P CA 0.157 63.234 63.100 -0.038 0.000 0.776 84 P CB 1.451 33.136 31.700 -0.025 0.000 0.876 85 L N 2.256 123.446 121.223 -0.055 0.000 2.399 85 L HA 0.251 4.594 4.340 0.004 0.000 0.265 85 L C 1.549 178.391 176.870 -0.048 0.000 1.089 85 L CA -0.398 54.403 54.840 -0.064 0.000 0.802 85 L CB 0.503 42.515 42.059 -0.079 0.000 1.180 85 L HN 0.305 nan 8.230 nan 0.000 0.454 86 D N -0.379 119.993 120.400 -0.048 0.000 2.305 86 D HA 0.043 4.686 4.640 0.004 0.000 0.206 86 D C 0.175 176.448 176.300 -0.045 0.000 0.974 86 D CA 0.716 54.693 54.000 -0.039 0.000 0.871 86 D CB 0.709 41.488 40.800 -0.036 0.000 0.947 86 D HN 0.417 nan 8.370 nan 0.000 0.516 90 I N 3.345 123.540 120.570 -0.626 0.000 2.420 90 I HA 0.829 5.002 4.170 0.004 0.000 0.282 90 I C -0.015 175.819 176.117 -0.471 0.000 1.019 90 I CA -0.504 60.464 61.300 -0.553 0.000 1.130 90 I CB 1.728 39.458 38.000 -0.451 0.000 1.262 90 I HN 0.754 nan 8.210 nan 0.000 0.454 91 A N 8.637 131.180 122.820 -0.462 0.000 2.442 91 A HA 0.798 5.120 4.320 0.004 0.000 0.284 91 A C -2.897 174.736 177.584 0.082 0.000 1.058 91 A CA -1.228 50.694 52.037 -0.192 0.000 0.738 91 A CB 1.625 20.494 19.000 -0.217 0.000 1.242 91 A HN 0.344 nan 8.150 nan 0.000 0.421 92 P HA 0.328 nan 4.420 nan 0.000 0.278 92 P C -0.740 176.560 177.300 -0.001 0.000 1.266 92 P CA -0.486 62.657 63.100 0.070 0.000 0.807 92 P CB 1.212 32.990 31.700 0.131 0.000 1.094 93 L N 2.276 123.469 121.223 -0.050 0.000 2.295 93 L HA 0.245 4.588 4.340 0.004 0.000 0.281 93 L C 0.519 177.374 176.870 -0.025 0.000 1.018 93 L CA -0.284 54.510 54.840 -0.077 0.000 0.841 93 L CB 1.018 42.992 42.059 -0.142 0.000 1.218 93 L HN 0.539 nan 8.230 nan 0.000 0.424 94 T N 0.866 115.419 114.554 -0.002 0.000 2.766 94 T HA 0.193 4.545 4.350 0.004 0.000 0.295 94 T C 1.435 176.141 174.700 0.010 0.000 1.024 94 T CA 0.009 62.118 62.100 0.015 0.000 1.018 94 T CB 1.258 70.143 68.868 0.028 0.000 1.002 94 T HN 0.660 nan 8.240 nan 0.000 0.532 95 G N 0.441 109.251 108.800 0.017 0.000 2.422 95 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 95 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 95 G C 1.511 176.425 174.900 0.023 0.000 1.146 95 G CA 0.801 45.912 45.100 0.018 0.000 0.769 95 G HN 0.806 nan 8.290 nan 0.000 0.547 96 N N 0.214 118.929 118.700 0.025 0.000 2.084 96 N HA -0.047 4.695 4.740 0.004 0.000 0.190 96 N C 1.506 177.034 175.510 0.030 0.000 1.030 96 N CA 0.949 54.017 53.050 0.029 0.000 0.849 96 N CB -0.124 38.383 38.487 0.035 0.000 1.012 96 N HN 0.221 nan 8.380 nan 0.000 0.423 100 K N 0.390 120.828 120.400 0.064 0.000 2.057 100 K HA 0.019 4.341 4.320 0.004 0.000 0.207 100 K C 1.711 178.385 176.600 0.124 0.000 1.049 100 K CA 1.739 58.069 56.287 0.072 0.000 0.931 100 K CB -0.335 32.202 32.500 0.061 0.000 0.714 100 K HN 0.433 nan 8.250 nan 0.000 0.440 101 F N 1.829 121.758 119.950 -0.036 0.000 2.146 101 F HA -0.104 4.425 4.527 0.004 0.000 0.298 101 F C 2.150 177.929 175.800 -0.035 0.000 1.096 101 F CA 1.040 59.012 58.000 -0.046 0.000 1.275 101 F CB -0.613 38.345 39.000 -0.069 0.000 1.008 101 F HN -0.044 nan 8.300 nan 0.000 0.480 102 A N 0.014 122.778 122.820 -0.093 0.000 1.972 102 A HA -0.211 4.111 4.320 0.004 0.000 0.219 102 A C 1.801 179.299 177.584 -0.144 0.000 1.169 102 A CA 1.910 53.833 52.037 -0.190 0.000 0.635 102 A CB -1.008 17.944 19.000 -0.080 0.000 0.810 102 A HN 0.564 nan 8.150 nan 0.000 0.446 103 N N -0.815 117.844 118.700 -0.068 0.000 2.336 103 N HA 0.444 5.187 4.740 0.004 0.000 0.189 103 N C 0.306 175.793 175.510 -0.038 0.000 1.113 103 N CA 0.523 53.545 53.050 -0.045 0.000 0.858 103 N CB 0.214 38.691 38.487 -0.016 0.000 0.970 103 N HN 0.702 nan 8.380 nan 0.000 0.471 107 D N 1.609 122.022 120.400 0.021 0.000 2.519 107 D HA 0.387 5.029 4.640 0.004 0.000 0.238 107 D C 0.523 176.835 176.300 0.020 0.000 1.192 107 D CA -0.067 53.947 54.000 0.023 0.000 0.835 107 D CB -0.114 40.705 40.800 0.031 0.000 0.975 107 D HN 0.647 nan 8.370 nan 0.000 0.490 108 S N -2.248 113.452 115.700 0.000 0.000 2.550 108 S HA 0.514 4.986 4.470 0.004 0.000 0.270 108 S C -2.484 172.095 174.600 -0.035 0.000 1.145 108 S CA -1.244 56.945 58.200 -0.018 0.000 0.852 108 S CB 2.127 65.297 63.200 -0.050 0.000 1.119 108 S HN -0.258 nan 8.310 nan 0.000 0.465 109 P HA -0.065 nan 4.420 nan 0.000 0.216 109 P C 1.522 178.777 177.300 -0.076 0.000 1.150 109 P CA 0.849 63.924 63.100 -0.041 0.000 0.837 109 P CB -0.047 31.637 31.700 -0.026 0.000 0.786 110 V N -1.007 118.844 119.914 -0.106 0.000 2.358 110 V HA -0.155 3.967 4.120 0.004 0.000 0.246 110 V C 1.771 177.745 176.094 -0.199 0.000 1.047 110 V CA 1.111 63.313 62.300 -0.162 0.000 1.035 110 V CB -0.958 30.754 31.823 -0.184 0.000 0.658 110 V HN 0.026 nan 8.190 nan 0.000 0.452 114 A N 0.858 123.569 122.820 -0.182 0.000 1.898 114 A HA -0.063 4.259 4.320 0.004 0.000 0.216 114 A C 1.980 179.559 177.584 -0.009 0.000 1.181 114 A CA 2.191 54.102 52.037 -0.210 0.000 0.620 114 A CB -0.491 18.150 19.000 -0.597 0.000 0.819 114 A HN 0.520 nan 8.150 nan 0.000 0.442 115 K N -0.152 120.273 120.400 0.042 0.000 2.097 115 K HA -0.078 4.244 4.320 0.004 0.000 0.206 115 K C 1.984 178.604 176.600 0.033 0.000 1.049 115 K CA 1.231 57.570 56.287 0.086 0.000 0.933 115 K CB -0.303 32.241 32.500 0.073 0.000 0.717 115 K HN 0.352 nan 8.250 nan 0.000 0.442 116 A N 0.345 123.165 122.820 0.000 0.000 2.066 116 A HA -0.064 4.258 4.320 0.004 0.000 0.218 116 A C 1.968 179.545 177.584 -0.011 0.000 1.157 116 A CA 1.705 53.736 52.037 -0.009 0.000 0.670 116 A CB -0.491 18.496 19.000 -0.023 0.000 0.804 116 A HN 0.411 nan 8.150 nan 0.000 0.453 117 T N 0.318 114.863 114.554 -0.014 0.000 2.770 117 T HA 0.021 4.373 4.350 0.004 0.000 0.258 117 T C 1.735 176.443 174.700 0.013 0.000 1.039 117 T CA 1.150 63.242 62.100 -0.013 0.000 1.143 117 T CB -0.328 68.518 68.868 -0.036 0.000 0.866 117 T HN 0.358 nan 8.240 nan 0.000 0.428 118 L N 1.166 122.413 121.223 0.040 0.000 2.265 118 L HA -0.023 4.320 4.340 0.004 0.000 0.215 118 L C 2.801 179.685 176.870 0.022 0.000 1.117 118 L CA 0.858 55.724 54.840 0.043 0.000 0.782 118 L CB -0.582 41.517 42.059 0.067 0.000 0.914 118 L HN 0.213 nan 8.230 nan 0.000 0.441 119 R N 0.873 121.384 120.500 0.017 0.000 2.105 119 R HA -0.177 4.165 4.340 0.004 0.000 0.239 119 R C 1.250 177.553 176.300 0.005 0.000 1.135 119 R CA 1.779 57.884 56.100 0.008 0.000 0.967 119 R CB -0.054 30.249 30.300 0.005 0.000 0.861 119 R HN 0.410 nan 8.270 nan 0.000 0.442 120 N N -0.658 118.045 118.700 0.005 0.000 2.280 120 N HA 0.082 4.825 4.740 0.004 0.000 0.192 120 N C 0.442 175.956 175.510 0.008 0.000 1.109 120 N CA 0.915 53.967 53.050 0.003 0.000 0.855 120 N CB 1.189 39.675 38.487 -0.002 0.000 0.974 120 N HN 0.477 nan 8.380 nan 0.000 0.482 121 G N 0.866 109.674 108.800 0.013 0.000 2.147 121 G HA2 -0.257 3.705 3.960 0.004 0.000 0.244 121 G HA3 -0.257 3.705 3.960 0.004 0.000 0.244 121 G C -0.042 174.878 174.900 0.033 0.000 1.005 121 G CA 0.114 45.226 45.100 0.021 0.000 0.713 121 G HN 0.124 nan 8.290 nan 0.000 0.515 122 K N 0.529 120.947 120.400 0.031 0.000 2.098 122 K HA 0.501 4.823 4.320 0.004 0.000 0.258 122 K C -2.324 174.316 176.600 0.068 0.000 0.973 122 K CA -2.110 54.199 56.287 0.036 0.000 0.898 122 K CB 1.629 34.134 32.500 0.008 0.000 1.057 122 K HN 0.096 nan 8.250 nan 0.000 0.447 123 P HA 0.078 nan 4.420 nan 0.000 0.271 123 P C -0.440 176.915 177.300 0.090 0.000 1.216 123 P CA -0.215 62.993 63.100 0.180 0.000 0.771 123 P CB 0.602 32.361 31.700 0.098 0.000 0.864 124 V N 4.449 124.437 119.914 0.123 0.000 2.459 124 V HA 0.294 4.416 4.120 0.004 0.000 0.295 124 V C 0.332 176.436 176.094 0.016 0.000 1.029 124 V CA -0.707 61.599 62.300 0.009 0.000 0.874 124 V CB 2.215 34.050 31.823 0.020 0.000 0.985 124 V HN 0.270 nan 8.190 nan 0.000 0.438 125 V N 6.316 126.158 119.914 -0.120 0.000 2.495 125 V HA 0.537 4.659 4.120 0.004 0.000 0.298 125 V C -0.382 175.527 176.094 -0.308 0.000 1.031 125 V CA -0.489 61.719 62.300 -0.153 0.000 0.871 125 V CB 1.748 33.474 31.823 -0.160 0.000 0.988 125 V HN 0.628 nan 8.190 nan 0.000 0.432 126 L N 4.075 125.059 121.223 -0.397 0.000 2.341 126 L HA 0.806 5.148 4.340 0.004 0.000 0.278 126 L C 0.117 176.761 176.870 -0.376 0.000 1.005 126 L CA -0.703 53.833 54.840 -0.507 0.000 0.818 126 L CB 1.963 43.522 42.059 -0.833 0.000 1.259 126 L HN 0.686 nan 8.230 nan 0.000 0.418 127 A N 3.575 126.237 122.820 -0.263 0.000 2.540 127 A HA 0.476 4.798 4.320 0.004 0.000 0.340 127 A C -0.256 177.277 177.584 -0.085 0.000 1.424 127 A CA -0.404 51.558 52.037 -0.126 0.000 0.940 127 A CB 0.835 19.767 19.000 -0.113 0.000 1.149 127 A HN 0.491 nan 8.150 nan 0.000 0.505 128 V N 2.569 122.451 119.914 -0.053 0.000 2.999 128 V HA 0.498 4.620 4.120 0.004 0.000 0.307 128 V C 0.526 176.622 176.094 0.003 0.000 1.084 128 V CA 1.170 63.443 62.300 -0.045 0.000 1.155 128 V CB 1.662 33.426 31.823 -0.098 0.000 0.975 128 V HN 1.109 nan 8.190 nan 0.000 0.490 129 S N 3.702 119.406 115.700 0.006 0.000 2.417 129 S HA 0.426 4.898 4.470 0.004 0.000 0.189 129 S C -0.746 173.870 174.600 0.027 0.000 1.005 129 S CA 0.088 58.307 58.200 0.032 0.000 1.116 129 S CB 0.564 63.789 63.200 0.042 0.000 1.343 129 S HN 1.246 nan 8.310 nan 0.000 0.406 130 T N 2.573 117.145 114.554 0.029 0.000 2.982 130 T HA 0.371 4.724 4.350 0.004 0.000 0.321 130 T C 0.573 175.293 174.700 0.033 0.000 1.229 130 T CA -0.477 61.639 62.100 0.026 0.000 1.044 130 T CB 0.971 69.849 68.868 0.017 0.000 1.184 130 T HN 0.600 nan 8.240 nan 0.000 0.477 131 N N 2.085 120.803 118.700 0.031 0.000 2.521 131 N HA 0.014 4.756 4.740 0.004 0.000 0.188 131 N C 0.404 175.931 175.510 0.027 0.000 1.146 131 N CA 0.601 53.670 53.050 0.032 0.000 0.893 131 N CB 0.111 38.614 38.487 0.027 0.000 0.975 131 N HN 0.648 nan 8.380 nan 0.000 0.451 132 D N -1.772 118.643 120.400 0.024 0.000 2.538 132 D HA 0.298 4.940 4.640 0.004 0.000 0.231 132 D C 1.132 177.443 176.300 0.018 0.000 1.229 132 D CA -0.295 53.717 54.000 0.020 0.000 0.828 132 D CB -0.081 40.728 40.800 0.015 0.000 1.035 132 D HN 0.183 nan 8.370 nan 0.000 0.495 133 A N 0.462 123.296 122.820 0.022 0.000 1.972 133 A HA -0.025 4.297 4.320 0.004 0.000 0.219 133 A C 1.909 179.506 177.584 0.023 0.000 1.169 133 A CA 0.859 52.905 52.037 0.015 0.000 0.635 133 A CB -0.470 18.542 19.000 0.019 0.000 0.810 133 A HN 0.365 nan 8.150 nan 0.000 0.446 134 L N -1.324 119.919 121.223 0.034 0.000 2.628 134 L HA 0.253 4.596 4.340 0.004 0.000 0.229 134 L C 1.533 178.415 176.870 0.021 0.000 1.137 134 L CA -0.011 54.849 54.840 0.033 0.000 0.909 134 L CB 0.072 42.157 42.059 0.043 0.000 1.137 134 L HN 0.443 nan 8.230 nan 0.000 0.470 135 G N -0.476 108.334 108.800 0.017 0.000 3.271 135 G HA2 0.245 4.208 3.960 0.004 0.000 0.174 135 G HA3 0.245 4.208 3.960 0.004 0.000 0.174 135 G C 0.781 175.686 174.900 0.008 0.000 1.385 135 G CA -0.510 44.597 45.100 0.012 0.000 0.979 135 G HN -0.030 nan 8.290 nan 0.000 0.610 136 L N 0.436 121.663 121.223 0.007 0.000 2.261 136 L HA -0.078 4.264 4.340 0.004 0.000 0.216 136 L C 2.253 179.125 176.870 0.003 0.000 1.114 136 L CA 0.709 55.551 54.840 0.004 0.000 0.777 136 L CB -0.114 41.948 42.059 0.005 0.000 0.910 136 L HN 0.288 nan 8.230 nan 0.000 0.440 137 N N 0.015 118.718 118.700 0.004 0.000 2.412 137 N HA -0.027 4.715 4.740 0.004 0.000 0.184 137 N C 1.727 177.234 175.510 -0.005 0.000 1.101 137 N CA 0.783 53.834 53.050 0.003 0.000 0.881 137 N CB 0.214 38.705 38.487 0.006 0.000 0.969 137 N HN 0.283 nan 8.380 nan 0.000 0.459 138 G N 0.248 109.045 108.800 -0.004 0.000 2.446 138 G HA2 -0.200 3.762 3.960 0.004 0.000 0.217 138 G HA3 -0.200 3.762 3.960 0.004 0.000 0.217 138 G C 1.604 176.493 174.900 -0.019 0.000 1.168 138 G CA 0.779 45.874 45.100 -0.009 0.000 0.771 138 G HN 0.211 nan 8.290 nan 0.000 0.551 139 V N 1.491 121.396 119.914 -0.015 0.000 2.407 139 V HA -0.187 3.936 4.120 0.004 0.000 0.248 139 V C 2.651 178.729 176.094 -0.026 0.000 1.055 139 V CA 1.825 64.113 62.300 -0.021 0.000 1.049 139 V CB -0.422 31.391 31.823 -0.017 0.000 0.662 139 V HN 0.344 nan 8.190 nan 0.000 0.455 140 N N 0.022 118.711 118.700 -0.019 0.000 2.142 140 N HA -0.041 4.701 4.740 0.004 0.000 0.186 140 N C 1.073 176.579 175.510 -0.007 0.000 1.023 140 N CA 0.715 53.756 53.050 -0.016 0.000 0.852 140 N CB -0.292 38.194 38.487 -0.001 0.000 0.998 140 N HN 0.446 nan 8.380 nan 0.000 0.424 147 T N 2.022 116.524 114.554 -0.086 0.000 2.909 147 T HA 0.359 4.711 4.350 0.004 0.000 0.289 147 T C 0.106 174.727 174.700 -0.131 0.000 1.005 147 T CA -0.175 61.861 62.100 -0.106 0.000 1.084 147 T CB 0.998 69.787 68.868 -0.130 0.000 0.975 147 T HN 0.325 nan 8.240 nan 0.000 0.509 148 K N 3.118 123.455 120.400 -0.105 0.000 2.484 148 K HA -0.021 4.301 4.320 0.004 0.000 0.280 148 K C 0.500 177.030 176.600 -0.117 0.000 1.013 148 K CA 0.080 56.309 56.287 -0.097 0.000 1.029 148 K CB 0.086 32.555 32.500 -0.051 0.000 0.902 148 K HN 0.582 nan 8.250 nan 0.000 0.481 149 N N 0.822 119.429 118.700 -0.156 0.000 2.800 149 N HA -0.213 4.529 4.740 0.004 0.000 0.250 149 N C -0.802 174.594 175.510 -0.191 0.000 1.078 149 N CA 1.076 54.079 53.050 -0.079 0.000 0.804 149 N CB -1.283 37.231 38.487 0.045 0.000 1.135 149 N HN 0.485 nan 8.380 nan 0.000 0.565 150 I N 0.769 121.064 120.570 -0.458 0.000 2.406 150 I HA 0.373 4.546 4.170 0.004 0.000 0.290 150 I C -0.356 175.455 176.117 -0.509 0.000 0.999 150 I CA -0.716 60.417 61.300 -0.279 0.000 1.124 150 I CB 0.961 38.915 38.000 -0.076 0.000 1.289 150 I HN -0.127 nan 8.210 nan 0.000 0.441 151 Y N 4.866 125.205 120.300 0.066 0.000 2.570 151 Y HA 0.603 5.155 4.550 0.003 0.000 0.345 151 Y C -0.712 175.235 175.900 0.078 0.000 1.014 151 Y CA -0.862 57.323 58.100 0.141 0.000 1.063 151 Y CB 1.918 40.412 38.460 0.057 0.000 1.272 151 Y HN 0.261 nan 8.280 nan 0.000 0.477 152 F N 0.468 120.530 119.950 0.186 0.000 2.520 152 F HA 0.537 5.066 4.527 0.003 0.000 0.322 152 F C -0.372 175.516 175.800 0.148 0.000 1.103 152 F CA -1.321 56.766 58.000 0.145 0.000 0.926 152 F CB 1.484 40.612 39.000 0.214 0.000 1.154 152 F HN 0.070 nan 8.300 nan 0.000 0.453 153 V N 4.902 124.940 119.914 0.206 0.000 2.585 153 V HA 0.103 4.225 4.120 0.004 0.000 0.296 153 V C -1.991 174.278 176.094 0.291 0.000 1.035 153 V CA -1.413 60.980 62.300 0.155 0.000 1.084 153 V CB 0.204 32.053 31.823 0.043 0.000 0.953 153 V HN 0.513 nan 8.190 nan 0.000 0.483 154 P HA 0.124 nan 4.420 nan 0.000 0.264 154 P C -0.799 176.582 177.300 0.135 0.000 1.183 154 P CA 0.516 63.665 63.100 0.082 0.000 0.763 154 P CB 0.157 31.824 31.700 -0.054 0.000 0.807 155 F N 0.403 120.367 119.950 0.023 0.000 2.685 155 F HA 0.923 5.452 4.527 0.004 0.000 0.315 155 F C 0.006 175.825 175.800 0.032 0.000 1.126 155 F CA -0.765 57.259 58.000 0.039 0.000 0.950 155 F CB 1.194 40.246 39.000 0.087 0.000 1.360 155 F HN 0.532 nan 8.300 nan 0.000 0.469 156 G N -0.010 108.928 108.800 0.229 0.000 2.427 156 G HA2 0.333 4.296 3.960 0.004 0.000 0.306 156 G HA3 0.333 4.296 3.960 0.004 0.000 0.306 156 G C -2.169 172.879 174.900 0.247 0.000 1.280 156 G CA -1.137 44.064 45.100 0.169 0.000 0.837 156 G HN 0.781 nan 8.290 nan 0.000 0.482 157 Q N 0.887 120.844 119.800 0.262 0.000 2.271 157 Q HA 0.141 4.484 4.340 0.004 0.000 0.273 157 Q C 0.367 176.569 176.000 0.337 0.000 1.051 157 Q CA 0.236 56.203 55.803 0.274 0.000 0.901 157 Q CB 1.062 29.947 28.738 0.245 0.000 1.174 157 Q HN 0.671 nan 8.270 nan 0.000 0.385 158 D N 1.137 121.677 120.400 0.233 0.000 2.348 158 D HA 0.042 4.684 4.640 0.004 0.000 0.211 158 D C 0.002 176.418 176.300 0.194 0.000 0.998 158 D CA 0.229 54.362 54.000 0.222 0.000 0.873 158 D CB 0.485 41.380 40.800 0.157 0.000 0.925 158 D HN 0.375 nan 8.370 nan 0.000 0.524 159 A N 0.824 123.722 122.820 0.131 0.000 3.044 159 A HA 0.423 4.745 4.320 0.004 0.000 0.289 159 A C -2.341 175.236 177.584 -0.011 0.000 1.236 159 A CA -0.814 51.255 52.037 0.052 0.000 0.871 159 A CB 1.001 20.032 19.000 0.050 0.000 1.424 159 A HN -0.179 nan 8.150 nan 0.000 0.564 160 P HA -0.193 nan 4.420 nan 0.000 0.216 160 P C 1.206 178.456 177.300 -0.082 0.000 1.150 160 P CA 1.607 64.635 63.100 -0.119 0.000 0.843 160 P CB 0.427 31.957 31.700 -0.284 0.000 0.787 161 E N -0.755 119.395 120.200 -0.083 0.000 2.102 161 E HA -0.025 4.328 4.350 0.004 0.000 0.190 161 E C 1.886 178.470 176.600 -0.027 0.000 0.971 161 E CA 0.711 57.080 56.400 -0.053 0.000 0.821 161 E CB -0.650 29.017 29.700 -0.055 0.000 0.777 161 E HN 0.206 nan 8.360 nan 0.000 0.460 162 K N 1.053 121.442 120.400 -0.018 0.000 2.097 162 K HA -0.032 4.290 4.320 0.004 0.000 0.205 162 K C 0.358 176.961 176.600 0.005 0.000 1.050 162 K CA 0.868 57.154 56.287 -0.002 0.000 0.938 162 K CB 0.177 32.681 32.500 0.007 0.000 0.718 162 K HN 0.060 nan 8.250 nan 0.000 0.442 163 K N -0.001 120.405 120.400 0.009 0.000 2.950 163 K HA 0.200 4.522 4.320 0.004 0.000 0.199 163 K C -2.468 174.143 176.600 0.019 0.000 1.144 163 K CA -1.209 55.088 56.287 0.017 0.000 0.983 163 K CB 1.713 34.231 32.500 0.029 0.000 1.187 163 K HN -0.226 nan 8.250 nan 0.000 0.595 164 P HA -0.156 nan 4.420 nan 0.000 0.218 164 P C 0.361 177.674 177.300 0.023 0.000 1.146 164 P CA 1.192 64.296 63.100 0.007 0.000 0.813 164 P CB 0.247 31.947 31.700 0.000 0.000 0.778 165 N N -1.773 116.943 118.700 0.027 0.000 2.280 165 N HA 0.046 4.788 4.740 0.004 0.000 0.192 165 N C 0.697 176.235 175.510 0.048 0.000 1.109 165 N CA 0.273 53.343 53.050 0.034 0.000 0.855 165 N CB -0.160 38.342 38.487 0.025 0.000 0.974 165 N HN 0.063 nan 8.380 nan 0.000 0.482 169 A N 3.554 126.473 122.820 0.165 0.000 2.351 169 A HA 0.760 5.082 4.320 0.004 0.000 0.257 169 A C 0.268 177.916 177.584 0.107 0.000 1.087 169 A CA -0.035 52.109 52.037 0.179 0.000 0.798 169 A CB 0.416 19.492 19.000 0.127 0.000 1.033 169 A HN 0.864 nan 8.150 nan 0.000 0.488 173 L N 1.543 122.781 121.223 0.026 0.000 2.611 173 L HA 0.332 4.674 4.340 0.004 0.000 0.229 173 L C 1.800 178.666 176.870 -0.006 0.000 1.137 173 L CA 0.086 54.925 54.840 -0.001 0.000 0.901 173 L CB 0.008 42.043 42.059 -0.039 0.000 1.098 173 L HN 0.139 nan 8.230 nan 0.000 0.456 174 L N 0.129 121.337 121.223 -0.025 0.000 2.012 174 L HA -0.235 4.107 4.340 0.004 0.000 0.210 174 L C 2.351 179.203 176.870 -0.030 0.000 1.073 174 L CA 1.784 56.575 54.840 -0.083 0.000 0.748 174 L CB 0.134 42.045 42.059 -0.246 0.000 0.891 174 L HN 0.186 nan 8.230 nan 0.000 0.431 175 E N 0.229 120.452 120.200 0.037 0.000 2.051 175 E HA -0.214 4.138 4.350 0.004 0.000 0.192 175 E C 1.912 178.516 176.600 0.006 0.000 0.991 175 E CA 1.511 57.937 56.400 0.043 0.000 0.799 175 E CB -0.365 29.385 29.700 0.083 0.000 0.748 175 E HN 0.528 nan 8.360 nan 0.000 0.449 176 D N -0.226 120.178 120.400 0.006 0.000 2.182 176 D HA -0.126 4.516 4.640 0.004 0.000 0.201 176 D C 1.754 178.037 176.300 -0.029 0.000 0.986 176 D CA 1.434 55.428 54.000 -0.010 0.000 0.847 176 D CB -0.423 40.372 40.800 -0.007 0.000 0.942 176 D HN 0.188 nan 8.370 nan 0.000 0.467 177 T N 0.755 115.291 114.554 -0.030 0.000 2.701 177 T HA -0.122 4.230 4.350 0.004 0.000 0.263 177 T C 2.309 176.959 174.700 -0.084 0.000 1.040 177 T CA 1.764 63.840 62.100 -0.041 0.000 1.147 177 T CB -0.449 68.406 68.868 -0.023 0.000 0.865 177 T HN 0.191 nan 8.240 nan 0.000 0.426 178 V N 0.756 120.619 119.914 -0.084 0.000 2.343 178 V HA -0.082 4.040 4.120 0.004 0.000 0.247 178 V C 2.312 178.340 176.094 -0.110 0.000 1.051 178 V CA 1.433 63.669 62.300 -0.108 0.000 1.036 178 V CB -1.219 30.551 31.823 -0.088 0.000 0.654 178 V HN 0.435 nan 8.190 nan 0.000 0.451 179 L N -0.155 121.023 121.223 -0.075 0.000 2.013 179 L HA -0.144 4.198 4.340 0.004 0.000 0.212 179 L C 3.139 179.950 176.870 -0.098 0.000 1.073 179 L CA 2.170 56.969 54.840 -0.068 0.000 0.753 179 L CB -0.697 41.338 42.059 -0.040 0.000 0.890 179 L HN 0.357 nan 8.230 nan 0.000 0.432 180 E N -0.107 120.026 120.200 -0.111 0.000 2.077 180 E HA -0.189 4.163 4.350 0.004 0.000 0.193 180 E C 2.243 178.681 176.600 -0.271 0.000 0.989 180 E CA 1.369 57.683 56.400 -0.143 0.000 0.800 180 E CB -0.226 29.409 29.700 -0.108 0.000 0.746 180 E HN 0.486 nan 8.360 nan 0.000 0.452 181 A N 1.057 123.649 122.820 -0.379 0.000 1.969 181 A HA -0.087 4.235 4.320 0.004 0.000 0.218 181 A C 2.343 179.667 177.584 -0.435 0.000 1.169 181 A CA 0.731 52.330 52.037 -0.729 0.000 0.635 181 A CB -0.612 18.006 19.000 -0.636 0.000 0.810 181 A HN 0.176 nan 8.150 nan 0.000 0.445 182 L N -0.765 120.317 121.223 -0.236 0.000 2.187 182 L HA -0.216 4.126 4.340 0.004 0.000 0.213 182 L C 2.085 178.887 176.870 -0.114 0.000 1.100 182 L CA 1.208 55.965 54.840 -0.138 0.000 0.765 182 L CB -0.340 41.663 42.059 -0.093 0.000 0.904 182 L HN 0.517 nan 8.230 nan 0.000 0.437 183 Q N -0.387 119.334 119.800 -0.131 0.000 2.247 183 Q HA 0.156 4.498 4.340 0.004 0.000 0.205 183 Q C 1.160 177.112 176.000 -0.079 0.000 0.896 183 Q CA 0.427 56.179 55.803 -0.085 0.000 0.950 183 Q CB 0.584 29.281 28.738 -0.069 0.000 1.054 183 Q HN 0.506 nan 8.270 nan 0.000 0.482 184 G N 1.721 110.446 108.800 -0.125 0.000 2.225 184 G HA2 -0.246 3.716 3.960 0.004 0.000 0.267 184 G HA3 -0.246 3.716 3.960 0.004 0.000 0.267 184 G C -0.186 174.717 174.900 0.005 0.000 1.024 184 G CA 0.324 45.406 45.100 -0.031 0.000 0.784 184 G HN 0.053 nan 8.290 nan 0.000 0.507 185 K N -0.447 119.857 120.400 -0.160 0.000 2.318 185 K HA 0.594 4.916 4.320 0.004 0.000 0.249 185 K C -0.078 176.493 176.600 -0.048 0.000 0.942 185 K CA -1.179 55.096 56.287 -0.021 0.000 0.808 185 K CB 1.749 34.235 32.500 -0.022 0.000 1.189 185 K HN 0.266 nan 8.250 nan 0.000 0.428 186 Q N 1.982 121.898 119.800 0.194 0.000 2.274 186 Q HA 0.274 4.616 4.340 0.004 0.000 0.256 186 Q C -0.876 175.184 176.000 0.101 0.000 0.927 186 Q CA -0.578 55.376 55.803 0.252 0.000 0.939 186 Q CB 0.801 29.721 28.738 0.302 0.000 1.201 186 Q HN 0.521 nan 8.270 nan 0.000 0.426 187 L N 3.831 125.094 121.223 0.067 0.000 2.490 187 L HA 0.196 4.538 4.340 0.004 0.000 0.274 187 L C -0.828 176.059 176.870 0.027 0.000 1.201 187 L CA 0.900 55.756 54.840 0.027 0.000 0.869 187 L CB 0.528 42.594 42.059 0.011 0.000 1.123 187 L HN 0.660 nan 8.230 nan 0.000 0.484 188 Q N 5.054 124.856 119.800 0.003 0.000 2.387 188 Q HA 0.567 4.909 4.340 0.004 0.000 0.273 188 Q C -2.280 173.702 176.000 -0.030 0.000 1.089 188 Q CA -1.738 54.057 55.803 -0.014 0.000 0.824 188 Q CB 1.168 29.901 28.738 -0.009 0.000 1.367 188 Q HN 0.574 nan 8.270 nan 0.000 0.443 189 P HA 0.111 nan 4.420 nan 0.000 0.275 189 P C 0.326 177.569 177.300 -0.095 0.000 1.227 189 P CA -0.200 62.860 63.100 -0.068 0.000 0.781 189 P CB 1.120 32.774 31.700 -0.076 0.000 0.906 190 V N 2.752 122.599 119.914 -0.112 0.000 3.174 190 V HA 0.003 4.125 4.120 0.004 0.000 0.254 190 V C 0.539 176.379 176.094 -0.424 0.000 1.120 190 V CA 0.627 62.835 62.300 -0.153 0.000 1.114 190 V CB 0.379 32.171 31.823 -0.052 0.000 0.756 190 V HN 0.291 nan 8.190 nan 0.000 0.467 191 V N 2.595 122.280 119.914 -0.382 0.000 2.328 191 V HA 0.526 4.648 4.120 0.004 0.000 0.278 191 V C -0.277 175.650 176.094 -0.279 0.000 1.021 191 V CA -0.269 61.742 62.300 -0.481 0.000 0.838 191 V CB 1.179 32.797 31.823 -0.341 0.000 0.999 191 V HN 0.241 nan 8.190 nan 0.000 0.447 192 V N 1.688 121.441 119.914 -0.269 0.000 3.102 192 V HA 0.629 4.751 4.120 0.004 0.000 0.312 192 V C -0.246 175.786 176.094 -0.104 0.000 1.135 192 V CA -1.075 61.133 62.300 -0.153 0.000 1.022 192 V CB 2.291 34.014 31.823 -0.168 0.000 1.056 192 V HN 0.733 nan 8.190 nan 0.000 0.436 193 E N 1.297 121.425 120.200 -0.119 0.000 1.775 193 E HA 0.119 4.471 4.350 0.004 0.000 0.266 193 E C 0.654 177.040 176.600 -0.356 0.000 1.191 193 E CA -0.164 56.011 56.400 -0.375 0.000 1.048 193 E CB 0.729 30.043 29.700 -0.645 0.000 1.081 193 E HN 0.696 nan 8.360 nan 0.000 0.434 194 K N 2.519 122.863 120.400 -0.093 0.000 2.152 194 K HA -0.204 4.118 4.320 0.004 0.000 0.206 194 K C 1.218 177.871 176.600 0.089 0.000 1.048 194 K CA 1.484 57.818 56.287 0.078 0.000 0.933 194 K CB -0.233 32.350 32.500 0.138 0.000 0.721 194 K HN 0.485 nan 8.250 nan 0.000 0.447 195 F N -0.823 119.205 119.950 0.131 0.000 2.494 195 F HA 0.083 4.612 4.527 0.003 0.000 0.298 195 F C 1.403 177.225 175.800 0.036 0.000 1.106 195 F CA 0.464 58.511 58.000 0.078 0.000 1.452 195 F CB -0.359 38.671 39.000 0.049 0.000 1.085 195 F HN -0.103 nan 8.300 nan 0.000 0.569 196 R N -0.989 119.287 120.500 -0.373 0.000 2.297 196 R HA 0.127 4.470 4.340 0.004 0.000 0.197 196 R C -0.493 175.504 176.300 -0.505 0.000 0.943 196 R CA 0.163 56.010 56.100 -0.421 0.000 1.038 196 R CB -0.070 29.834 30.300 -0.660 0.000 0.957 196 R HN 0.323 nan 8.270 nan 0.000 0.484 199 N N 0.000 118.741 118.700 0.068 0.000 1.763 199 N HA 0.000 4.742 4.740 0.004 0.000 0.220 199 N CA 0.000 53.080 53.050 0.050 0.000 0.885 199 N CB 0.000 38.504 38.487 0.028 0.000 1.341 199 N HN 0.000 nan 8.380 nan 0.000 0.667