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_E DATA FIRST_RESID 2 DATA SEQUENCE SLKGKRIGFG FTGSHCTYEE VXPHLEKLIA EGAEVRPVVS YXXXXXXXXX DATA SEQUENCE XXXXXWIKKI EEITGFKAIN SIVGAEPLGP KIPLDCXVIA PLTGNSXSKF DATA SEQUENCE ANAXTDSPVL XAAKATLRNG KPVVLAVSTN DALGLNGVNL XRLXATKNIY DATA SEQUENCE FVPFGQDAPE KKPNSXVARX ELLEDTVLEA LQGKQLQPVV VEKFRY 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 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 L N 2.113 123.335 121.223 -0.003 0.000 2.552 3 L HA 0.309 4.648 4.340 -0.000 0.000 0.227 3 L C 1.277 178.149 176.870 0.002 0.000 1.146 3 L CA 0.992 55.832 54.840 -0.000 0.000 0.858 3 L CB -0.914 41.150 42.059 0.009 0.000 0.969 3 L HN 0.527 nan 8.230 nan 0.000 0.451 4 K N 0.295 120.697 120.400 0.003 0.000 2.405 4 K HA 0.181 4.501 4.320 -0.000 0.000 0.276 4 K C 1.305 177.907 176.600 0.004 0.000 1.099 4 K CA 0.900 57.190 56.287 0.005 0.000 1.120 4 K CB -0.385 32.117 32.500 0.004 0.000 0.877 4 K HN 0.360 nan 8.250 nan 0.000 0.472 5 G N 2.625 111.430 108.800 0.008 0.000 2.176 5 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 5 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 5 G C -0.197 174.704 174.900 0.001 0.000 0.979 5 G CA -0.168 44.937 45.100 0.007 0.000 0.641 5 G HN 0.454 nan 8.290 nan 0.000 0.530 6 K N 0.403 120.801 120.400 -0.004 0.000 2.185 6 K HA 0.378 4.697 4.320 -0.000 0.000 0.271 6 K C 0.452 177.040 176.600 -0.020 0.000 1.013 6 K CA -0.664 55.615 56.287 -0.014 0.000 0.943 6 K CB 1.208 33.698 32.500 -0.017 0.000 0.998 6 K HN 0.374 nan 8.250 nan 0.000 0.468 7 R N 3.424 123.902 120.500 -0.036 0.000 2.198 7 R HA 0.208 4.548 4.340 -0.000 0.000 0.339 7 R C -0.564 175.698 176.300 -0.064 0.000 1.020 7 R CA -0.414 55.648 56.100 -0.063 0.000 0.864 7 R CB 0.292 30.541 30.300 -0.085 0.000 1.105 7 R HN 0.412 nan 8.270 nan 0.000 0.463 8 I N 4.298 124.836 120.570 -0.053 0.000 2.355 8 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 8 I C 0.858 176.952 176.117 -0.037 0.000 0.999 8 I CA -0.576 60.703 61.300 -0.035 0.000 1.163 8 I CB 1.058 39.065 38.000 0.012 0.000 1.316 8 I HN 0.682 nan 8.210 nan 0.000 0.454 9 G N 5.431 114.188 108.800 -0.072 0.000 2.415 9 G HA2 0.407 4.366 3.960 -0.000 0.000 0.269 9 G HA3 0.407 4.366 3.960 -0.000 0.000 0.269 9 G C -1.257 173.593 174.900 -0.084 0.000 1.209 9 G CA -0.161 44.889 45.100 -0.083 0.000 0.835 9 G HN 0.458 nan 8.290 nan 0.000 0.534 10 F N 2.122 121.939 119.950 -0.222 0.000 2.610 10 F HA 0.533 5.060 4.527 -0.000 0.000 0.355 10 F C 0.549 176.018 175.800 -0.550 0.000 1.140 10 F CA -0.639 57.142 58.000 -0.364 0.000 1.037 10 F CB 1.589 40.400 39.000 -0.315 0.000 1.287 10 F HN 0.666 nan 8.300 nan 0.000 0.457 11 G N 4.143 112.579 108.800 -0.607 0.000 2.389 11 G HA2 0.555 4.515 3.960 -0.000 0.000 0.328 11 G HA3 0.555 4.515 3.960 -0.000 0.000 0.328 11 G C -1.642 172.841 174.900 -0.696 0.000 1.133 11 G CA -0.356 44.455 45.100 -0.481 0.000 0.891 11 G HN 0.419 nan 8.290 nan 0.000 0.485 12 F N 0.464 120.356 119.950 -0.096 0.000 2.520 12 F HA 0.597 5.124 4.527 0.000 0.000 0.322 12 F C 0.678 176.458 175.800 -0.033 0.000 1.103 12 F CA -0.771 57.129 58.000 -0.166 0.000 0.926 12 F CB 2.818 41.583 39.000 -0.392 0.000 1.154 12 F HN 0.556 nan 8.300 nan 0.000 0.453 13 T N -0.298 114.373 114.554 0.195 0.000 2.887 13 T HA 0.903 5.253 4.350 -0.000 0.000 0.288 13 T C -0.022 174.884 174.700 0.344 0.000 1.021 13 T CA -0.169 62.039 62.100 0.179 0.000 1.000 13 T CB 1.683 70.573 68.868 0.036 0.000 1.034 13 T HN 1.489 nan 8.240 nan 0.000 0.467 14 G N 1.234 110.212 108.800 0.295 0.000 2.416 14 G HA2 0.093 4.053 3.960 -0.000 0.000 0.203 14 G HA3 0.093 4.053 3.960 -0.000 0.000 0.203 14 G C -0.012 175.063 174.900 0.292 0.000 1.227 14 G CA -0.236 45.031 45.100 0.278 0.000 1.041 14 G HN 1.547 nan 8.290 nan 0.000 0.546 15 S N -0.646 115.094 115.700 0.067 0.000 2.573 15 S HA 0.292 4.762 4.470 -0.000 0.000 0.277 15 S C 1.549 175.923 174.600 -0.378 0.000 1.346 15 S CA 0.977 59.093 58.200 -0.140 0.000 1.034 15 S CB 0.166 63.255 63.200 -0.184 0.000 0.879 15 S HN 0.641 nan 8.310 nan 0.000 0.528 16 H N 1.688 120.425 119.070 -0.554 0.000 2.299 16 H HA -0.087 4.469 4.556 -0.000 0.000 0.302 16 H C 2.308 176.936 175.328 -1.167 0.000 1.078 16 H CA 1.551 56.985 56.048 -1.023 0.000 1.323 16 H CB -0.344 28.894 29.762 -0.874 0.000 1.381 16 H HN 0.861 nan 8.280 nan 0.000 0.498 17 C N 0.968 119.920 119.300 -0.580 0.000 2.456 17 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 17 C C 2.645 177.444 174.990 -0.318 0.000 1.427 17 C CA 0.566 59.329 59.018 -0.425 0.000 1.778 17 C CB -1.546 26.036 27.740 -0.263 0.000 1.842 17 C HN 0.604 nan 8.230 nan 0.000 0.531 18 T N -3.419 110.914 114.554 -0.369 0.000 3.163 18 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 18 T C 0.993 175.778 174.700 0.140 0.000 1.156 18 T CA 0.814 62.850 62.100 -0.107 0.000 1.072 18 T CB -0.714 68.131 68.868 -0.038 0.000 0.937 18 T HN 0.569 nan 8.240 nan 0.000 0.528 19 Y N 1.550 121.843 120.300 -0.013 0.000 2.482 19 Y HA 0.350 4.900 4.550 -0.000 0.000 0.270 19 Y C 1.938 177.881 175.900 0.072 0.000 1.152 19 Y CA -1.221 56.911 58.100 0.053 0.000 1.292 19 Y CB -0.482 37.962 38.460 -0.027 0.000 1.070 19 Y HN 0.473 nan 8.280 nan 0.000 0.528 20 E N 0.735 121.041 120.200 0.177 0.000 2.396 20 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 20 E C 1.672 178.355 176.600 0.138 0.000 1.023 20 E CA 1.266 57.739 56.400 0.122 0.000 0.857 20 E CB -0.050 29.690 29.700 0.066 0.000 0.775 20 E HN 0.709 nan 8.360 nan 0.000 0.525 21 E N 0.932 121.247 120.200 0.192 0.000 2.190 21 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 21 E C 1.380 178.167 176.600 0.311 0.000 0.978 21 E CA 0.592 57.118 56.400 0.210 0.000 0.839 21 E CB -0.057 29.772 29.700 0.216 0.000 0.787 21 E HN 0.152 nan 8.360 nan 0.000 0.473 25 H N 0.532 119.600 119.070 -0.003 0.000 2.363 25 H HA 0.142 4.698 4.556 -0.000 0.000 0.301 25 H C 1.992 177.273 175.328 -0.077 0.000 1.074 25 H CA 1.153 57.200 56.048 -0.003 0.000 1.354 25 H CB 0.364 30.164 29.762 0.064 0.000 1.397 25 H HN 0.084 nan 8.280 nan 0.000 0.516 26 L N 0.842 122.011 121.223 -0.090 0.000 2.081 26 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 26 L C 2.491 179.319 176.870 -0.070 0.000 1.080 26 L CA 1.374 56.087 54.840 -0.211 0.000 0.754 26 L CB -0.036 41.870 42.059 -0.255 0.000 0.893 26 L HN 0.205 nan 8.230 nan 0.000 0.433 27 E N -0.084 120.091 120.200 -0.042 0.000 2.072 27 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 27 E C 2.122 178.719 176.600 -0.005 0.000 0.982 27 E CA 1.182 57.569 56.400 -0.022 0.000 0.803 27 E CB 0.126 29.809 29.700 -0.028 0.000 0.755 27 E HN 0.303 nan 8.360 nan 0.000 0.453 28 K N 0.010 120.413 120.400 0.004 0.000 2.063 28 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 28 K C 2.177 178.798 176.600 0.035 0.000 1.048 28 K CA 1.328 57.630 56.287 0.025 0.000 0.928 28 K CB -0.212 32.321 32.500 0.054 0.000 0.713 28 K HN 0.168 nan 8.250 nan 0.000 0.442 29 L N 0.707 121.955 121.223 0.043 0.000 2.046 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 29 L C 2.394 179.283 176.870 0.031 0.000 1.077 29 L CA 0.963 55.830 54.840 0.044 0.000 0.747 29 L CB -0.624 41.468 42.059 0.056 0.000 0.896 29 L HN 0.247 nan 8.230 nan 0.000 0.432 30 I N -1.985 118.599 120.570 0.024 0.000 2.315 30 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 30 I C 2.450 178.581 176.117 0.023 0.000 1.117 30 I CA 1.573 62.890 61.300 0.028 0.000 1.404 30 I CB -1.033 36.984 38.000 0.028 0.000 1.071 30 I HN 0.009 nan 8.210 nan 0.000 0.419 31 A N 0.100 122.930 122.820 0.017 0.000 2.119 31 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 31 A C 2.055 179.648 177.584 0.015 0.000 1.153 31 A CA 1.346 53.391 52.037 0.013 0.000 0.692 31 A CB -0.669 18.337 19.000 0.009 0.000 0.799 31 A HN 0.487 nan 8.150 nan 0.000 0.458 32 E N -1.494 118.717 120.200 0.019 0.000 2.479 32 E HA 0.301 4.651 4.350 -0.000 0.000 0.193 32 E C 0.993 177.603 176.600 0.017 0.000 1.049 32 E CA 0.735 57.146 56.400 0.017 0.000 0.870 32 E CB 0.138 29.850 29.700 0.020 0.000 0.944 32 E HN 0.675 nan 8.360 nan 0.000 0.492 33 G N -0.472 108.340 108.800 0.020 0.000 2.131 33 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.201 33 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.201 33 G C 0.151 175.066 174.900 0.025 0.000 1.000 33 G CA -0.040 45.073 45.100 0.022 0.000 0.680 33 G HN 0.451 nan 8.290 nan 0.000 0.514 34 A N -0.159 122.677 122.820 0.028 0.000 2.303 34 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 34 A C 0.258 177.866 177.584 0.041 0.000 1.149 34 A CA 0.008 52.061 52.037 0.026 0.000 0.822 34 A CB 0.914 19.928 19.000 0.023 0.000 1.131 34 A HN 0.586 nan 8.150 nan 0.000 0.493 35 E N 1.989 122.207 120.200 0.030 0.000 2.130 35 E HA 0.452 4.802 4.350 -0.000 0.000 0.284 35 E C -1.362 175.214 176.600 -0.041 0.000 1.018 35 E CA -0.316 56.108 56.400 0.040 0.000 0.817 35 E CB 0.739 30.455 29.700 0.027 0.000 1.078 35 E HN 0.355 nan 8.360 nan 0.000 0.396 36 V N 6.239 126.155 119.914 0.003 0.000 2.370 36 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 36 V C -0.031 176.016 176.094 -0.079 0.000 1.023 36 V CA -0.836 61.456 62.300 -0.013 0.000 0.857 36 V CB 1.312 33.161 31.823 0.043 0.000 0.985 36 V HN 0.606 nan 8.190 nan 0.000 0.443 37 R N 5.208 125.625 120.500 -0.138 0.000 2.215 37 R HA 0.400 4.740 4.340 -0.000 0.000 0.337 37 R C -2.811 173.492 176.300 0.005 0.000 1.010 37 R CA -2.368 53.642 56.100 -0.151 0.000 0.871 37 R CB 1.280 31.439 30.300 -0.236 0.000 1.134 37 R HN 0.389 nan 8.270 nan 0.000 0.477 38 P HA 0.103 nan 4.420 nan 0.000 0.271 38 P C -0.498 176.878 177.300 0.126 0.000 1.216 38 P CA -0.156 63.056 63.100 0.186 0.000 0.771 38 P CB 0.828 32.664 31.700 0.226 0.000 0.864 39 V N 4.028 124.019 119.914 0.128 0.000 2.656 39 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 39 V C 0.075 176.270 176.094 0.169 0.000 1.051 39 V CA -0.825 61.521 62.300 0.077 0.000 0.893 39 V CB 2.226 34.033 31.823 -0.028 0.000 0.999 39 V HN 0.421 nan 8.190 nan 0.000 0.426 40 V N 1.239 121.235 119.914 0.137 0.000 2.588 40 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 40 V C 0.901 177.019 176.094 0.040 0.000 1.042 40 V CA 0.211 62.615 62.300 0.174 0.000 0.877 40 V CB 1.641 33.581 31.823 0.196 0.000 0.996 40 V HN 0.934 nan 8.190 nan 0.000 0.425 41 S N 2.363 118.023 115.700 -0.068 0.000 2.547 41 S HA 0.122 4.592 4.470 -0.000 0.000 0.235 41 S C 0.335 174.651 174.600 -0.472 0.000 0.980 41 S CA 0.627 58.641 58.200 -0.310 0.000 0.941 41 S CB -0.654 62.268 63.200 -0.464 0.000 0.763 41 S HN 0.840 nan 8.310 nan 0.000 0.532 58 I N 3.275 123.312 120.570 -0.889 0.000 2.099 58 I HA -0.316 3.854 4.170 -0.000 0.000 0.239 58 I C 2.540 178.452 176.117 -0.341 0.000 1.066 58 I CA 2.272 63.127 61.300 -0.742 0.000 1.324 58 I CB -0.770 36.640 38.000 -0.984 0.000 1.037 58 I HN -0.197 nan 8.210 nan 0.000 0.401 59 K N 1.333 121.548 120.400 -0.309 0.000 2.059 59 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 59 K C 2.009 178.551 176.600 -0.096 0.000 1.050 59 K CA 1.607 57.795 56.287 -0.165 0.000 0.927 59 K CB -0.698 31.721 32.500 -0.135 0.000 0.714 59 K HN 0.396 nan 8.250 nan 0.000 0.447 60 K N 1.152 121.510 120.400 -0.070 0.000 2.063 60 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 60 K C 2.299 178.887 176.600 -0.021 0.000 1.048 60 K CA 1.151 57.424 56.287 -0.024 0.000 0.928 60 K CB -0.130 32.381 32.500 0.017 0.000 0.713 60 K HN 0.076 nan 8.250 nan 0.000 0.442 61 I N 1.338 121.889 120.570 -0.032 0.000 2.226 61 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 61 I C 2.056 178.177 176.117 0.006 0.000 1.100 61 I CA 1.448 62.742 61.300 -0.011 0.000 1.374 61 I CB -0.215 37.772 38.000 -0.021 0.000 1.057 61 I HN 0.269 nan 8.210 nan 0.000 0.413 62 E N 0.379 120.568 120.200 -0.018 0.000 2.204 62 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 62 E C 1.930 178.521 176.600 -0.014 0.000 0.989 62 E CA 1.228 57.627 56.400 -0.001 0.000 0.824 62 E CB -0.124 29.557 29.700 -0.030 0.000 0.756 62 E HN 0.569 nan 8.360 nan 0.000 0.477 63 E N 1.564 121.749 120.200 -0.026 0.000 2.046 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 63 E C 2.074 178.664 176.600 -0.017 0.000 0.982 63 E CA 0.812 57.195 56.400 -0.028 0.000 0.800 63 E CB -0.106 29.578 29.700 -0.027 0.000 0.756 63 E HN 0.186 nan 8.360 nan 0.000 0.449 64 I N 0.443 121.010 120.570 -0.005 0.000 2.264 64 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 64 I C 2.443 178.573 176.117 0.021 0.000 1.111 64 I CA 1.532 62.834 61.300 0.003 0.000 1.382 64 I CB -0.329 37.673 38.000 0.003 0.000 1.060 64 I HN 0.246 nan 8.210 nan 0.000 0.418 65 T N -0.948 113.633 114.554 0.046 0.000 3.037 65 T HA 0.192 4.541 4.350 -0.000 0.000 0.252 65 T C 1.397 176.173 174.700 0.128 0.000 1.073 65 T CA 0.917 63.092 62.100 0.124 0.000 1.091 65 T CB 0.131 69.101 68.868 0.171 0.000 0.935 65 T HN 0.622 nan 8.240 nan 0.000 0.488 66 G N 0.596 109.381 108.800 -0.024 0.000 2.184 66 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 66 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 66 G C 0.015 174.637 174.900 -0.464 0.000 0.975 66 G CA 0.193 45.145 45.100 -0.246 0.000 0.642 66 G HN 0.517 nan 8.290 nan 0.000 0.536 67 F N 0.498 120.443 119.950 -0.007 0.000 2.546 67 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 67 F C 0.464 176.258 175.800 -0.009 0.000 1.076 67 F CA -1.286 56.711 58.000 -0.005 0.000 0.928 67 F CB 1.546 40.548 39.000 0.003 0.000 1.189 67 F HN -0.089 nan 8.300 nan 0.000 0.465 68 K N 1.373 121.879 120.400 0.176 0.000 2.414 68 K HA 0.435 4.755 4.320 -0.000 0.000 0.272 68 K C -0.282 176.378 176.600 0.099 0.000 0.993 68 K CA -0.272 56.070 56.287 0.092 0.000 0.964 68 K CB 0.002 32.543 32.500 0.068 0.000 0.925 68 K HN 0.612 nan 8.250 nan 0.000 0.487 69 A N 3.515 126.365 122.820 0.049 0.000 2.404 69 A HA 0.266 4.585 4.320 -0.000 0.000 0.273 69 A C -0.025 177.583 177.584 0.040 0.000 1.144 69 A CA -0.651 51.417 52.037 0.051 0.000 0.806 69 A CB -0.447 18.564 19.000 0.019 0.000 1.080 69 A HN 0.720 nan 8.150 nan 0.000 0.509 70 I N 2.922 123.517 120.570 0.041 0.000 2.668 70 I HA -0.031 4.139 4.170 -0.000 0.000 0.285 70 I C 0.744 176.877 176.117 0.027 0.000 1.168 70 I CA 0.273 61.587 61.300 0.024 0.000 1.424 70 I CB 0.398 38.401 38.000 0.006 0.000 1.377 70 I HN 0.906 nan 8.210 nan 0.000 0.560 71 N N 3.180 121.894 118.700 0.023 0.000 2.184 71 N HA 0.051 4.791 4.740 -0.000 0.000 0.234 71 N C -0.497 175.032 175.510 0.031 0.000 1.282 71 N CA -0.395 52.674 53.050 0.031 0.000 0.877 71 N CB 0.635 39.138 38.487 0.027 0.000 1.184 71 N HN 0.528 nan 8.380 nan 0.000 0.510 72 S N -1.299 114.413 115.700 0.019 0.000 2.579 72 S HA 0.520 4.990 4.470 -0.000 0.000 0.272 72 S C 0.551 175.155 174.600 0.007 0.000 1.141 72 S CA -0.895 57.316 58.200 0.018 0.000 0.843 72 S CB 0.648 63.859 63.200 0.019 0.000 1.122 72 S HN -0.045 nan 8.310 nan 0.000 0.468 73 I N 1.261 121.835 120.570 0.007 0.000 2.226 73 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 73 I C 2.220 178.337 176.117 -0.001 0.000 1.100 73 I CA 1.087 62.387 61.300 -0.000 0.000 1.374 73 I CB -0.295 37.708 38.000 0.003 0.000 1.057 73 I HN 0.595 nan 8.210 nan 0.000 0.413 74 V N 0.913 120.829 119.914 0.004 0.000 2.490 74 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 74 V C 2.478 178.573 176.094 0.001 0.000 1.061 74 V CA 2.048 64.350 62.300 0.003 0.000 1.064 74 V CB -1.335 30.492 31.823 0.006 0.000 0.670 74 V HN 0.597 nan 8.190 nan 0.000 0.461 75 G N -0.729 108.072 108.800 0.002 0.000 2.534 75 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 75 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 75 G C 1.559 176.455 174.900 -0.007 0.000 1.128 75 G CA 0.860 45.961 45.100 0.002 0.000 0.784 75 G HN 0.606 nan 8.290 nan 0.000 0.542 76 A N 0.472 123.284 122.820 -0.012 0.000 2.030 76 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 76 A C 1.985 179.555 177.584 -0.024 0.000 1.164 76 A CA 1.039 53.061 52.037 -0.025 0.000 0.697 76 A CB -0.051 18.930 19.000 -0.032 0.000 0.827 76 A HN 0.371 nan 8.150 nan 0.000 0.457 77 E N 0.055 120.245 120.200 -0.015 0.000 2.118 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 77 E C -0.796 175.796 176.600 -0.014 0.000 0.992 77 E CA 1.322 57.714 56.400 -0.013 0.000 0.804 77 E CB -0.796 28.900 29.700 -0.006 0.000 0.741 77 E HN 0.475 nan 8.360 nan 0.000 0.458 78 P HA -0.118 nan 4.420 nan 0.000 0.225 78 P C 0.953 178.239 177.300 -0.022 0.000 1.148 78 P CA 0.631 63.723 63.100 -0.014 0.000 0.779 78 P CB 0.110 31.805 31.700 -0.010 0.000 0.780 79 L N -0.890 120.315 121.223 -0.031 0.000 2.349 79 L HA -0.063 4.277 4.340 -0.000 0.000 0.220 79 L C 2.117 178.967 176.870 -0.033 0.000 1.130 79 L CA 1.541 56.356 54.840 -0.042 0.000 0.791 79 L CB -1.806 40.221 42.059 -0.053 0.000 0.918 79 L HN 0.010 nan 8.230 nan 0.000 0.444 80 G N 0.096 108.881 108.800 -0.024 0.000 2.607 80 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 80 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 80 G C -0.787 174.104 174.900 -0.014 0.000 1.275 80 G CA 0.714 45.804 45.100 -0.017 0.000 0.842 80 G HN 0.336 nan 8.290 nan 0.000 0.555 81 P HA 0.123 nan 4.420 nan 0.000 0.221 81 P C 1.201 178.495 177.300 -0.009 0.000 1.155 81 P CA 1.222 64.317 63.100 -0.008 0.000 0.812 81 P CB 0.286 31.983 31.700 -0.005 0.000 0.801 82 K N -0.187 120.206 120.400 -0.011 0.000 2.240 82 K HA 0.228 4.548 4.320 -0.000 0.000 0.202 82 K C 1.315 177.907 176.600 -0.014 0.000 1.053 82 K CA 0.627 56.908 56.287 -0.009 0.000 0.973 82 K CB 0.294 32.791 32.500 -0.005 0.000 0.924 82 K HN 0.147 nan 8.250 nan 0.000 0.477 83 I N 1.616 122.172 120.570 -0.024 0.000 2.886 83 I HA 0.306 4.475 4.170 -0.000 0.000 0.311 83 I C -2.688 173.400 176.117 -0.047 0.000 1.287 83 I CA -2.346 58.931 61.300 -0.037 0.000 0.995 83 I CB 0.228 38.198 38.000 -0.050 0.000 1.962 83 I HN -0.270 nan 8.210 nan 0.000 0.586 84 P HA 0.102 nan 4.420 nan 0.000 0.264 84 P C -0.126 177.145 177.300 -0.049 0.000 1.193 84 P CA 0.388 63.466 63.100 -0.037 0.000 0.763 84 P CB 1.038 32.723 31.700 -0.025 0.000 0.810 85 L N 3.005 124.195 121.223 -0.055 0.000 2.418 85 L HA 0.164 4.503 4.340 -0.000 0.000 0.265 85 L C 1.570 178.412 176.870 -0.046 0.000 1.143 85 L CA -0.187 54.615 54.840 -0.063 0.000 0.809 85 L CB 0.297 42.311 42.059 -0.075 0.000 1.124 85 L HN 0.313 nan 8.230 nan 0.000 0.456 86 D N -0.188 120.184 120.400 -0.046 0.000 2.271 86 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 86 D C 0.241 176.518 176.300 -0.039 0.000 0.967 86 D CA 0.698 54.677 54.000 -0.036 0.000 0.867 86 D CB 0.590 41.370 40.800 -0.034 0.000 0.960 86 D HN 0.443 nan 8.370 nan 0.000 0.509 90 I N 3.393 123.583 120.570 -0.633 0.000 2.439 90 I HA 0.872 5.041 4.170 -0.000 0.000 0.285 90 I C -0.076 175.738 176.117 -0.505 0.000 1.021 90 I CA -0.520 60.426 61.300 -0.591 0.000 1.091 90 I CB 1.904 39.630 38.000 -0.457 0.000 1.242 90 I HN 0.794 nan 8.210 nan 0.000 0.439 91 A N 8.201 130.705 122.820 -0.527 0.000 2.500 91 A HA 0.695 5.015 4.320 -0.000 0.000 0.288 91 A C -3.006 174.540 177.584 -0.063 0.000 1.045 91 A CA -1.025 50.854 52.037 -0.264 0.000 0.830 91 A CB 1.338 20.178 19.000 -0.267 0.000 1.337 91 A HN 0.338 nan 8.150 nan 0.000 0.400 92 P HA 0.372 nan 4.420 nan 0.000 0.278 92 P C -0.646 176.655 177.300 0.001 0.000 1.258 92 P CA -0.457 62.678 63.100 0.058 0.000 0.811 92 P CB 1.236 33.038 31.700 0.170 0.000 1.063 93 L N 2.418 123.627 121.223 -0.024 0.000 2.276 93 L HA 0.263 4.603 4.340 -0.000 0.000 0.286 93 L C 0.516 177.393 176.870 0.010 0.000 1.024 93 L CA -0.340 54.474 54.840 -0.043 0.000 0.826 93 L CB 1.137 43.143 42.059 -0.088 0.000 1.211 93 L HN 0.525 nan 8.230 nan 0.000 0.422 94 T N 0.782 115.355 114.554 0.032 0.000 2.828 94 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 94 T C 1.423 176.144 174.700 0.035 0.000 1.019 94 T CA -0.012 62.116 62.100 0.048 0.000 1.031 94 T CB 1.458 70.365 68.868 0.065 0.000 1.001 94 T HN 0.655 nan 8.240 nan 0.000 0.531 95 G N 0.648 109.470 108.800 0.036 0.000 2.422 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 95 G C 1.493 176.414 174.900 0.035 0.000 1.146 95 G CA 0.946 46.065 45.100 0.031 0.000 0.769 95 G HN 0.836 nan 8.290 nan 0.000 0.547 96 N N 0.231 118.954 118.700 0.039 0.000 2.058 96 N HA -0.051 4.688 4.740 -0.000 0.000 0.191 96 N C 1.521 177.056 175.510 0.041 0.000 1.037 96 N CA 1.047 54.120 53.050 0.040 0.000 0.848 96 N CB -0.141 38.373 38.487 0.045 0.000 1.021 96 N HN 0.236 nan 8.380 nan 0.000 0.422 100 K N 0.552 120.995 120.400 0.072 0.000 2.057 100 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 100 K C 1.748 178.430 176.600 0.136 0.000 1.049 100 K CA 1.790 58.124 56.287 0.078 0.000 0.931 100 K CB -0.381 32.158 32.500 0.065 0.000 0.714 100 K HN 0.429 nan 8.250 nan 0.000 0.440 101 F N 1.963 121.894 119.950 -0.032 0.000 2.102 101 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 101 F C 2.220 177.999 175.800 -0.035 0.000 1.105 101 F CA 1.215 59.188 58.000 -0.044 0.000 1.239 101 F CB -0.792 38.168 39.000 -0.067 0.000 0.991 101 F HN -0.023 nan 8.300 nan 0.000 0.474 102 A N -0.127 122.641 122.820 -0.086 0.000 2.019 102 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 102 A C 1.812 179.319 177.584 -0.128 0.000 1.164 102 A CA 1.902 53.822 52.037 -0.195 0.000 0.644 102 A CB -0.999 17.948 19.000 -0.090 0.000 0.805 102 A HN 0.574 nan 8.150 nan 0.000 0.449 103 N N -0.997 117.672 118.700 -0.051 0.000 2.280 103 N HA 0.444 5.184 4.740 -0.000 0.000 0.192 103 N C 0.311 175.810 175.510 -0.019 0.000 1.109 103 N CA 0.612 53.644 53.050 -0.030 0.000 0.855 103 N CB 0.248 38.732 38.487 -0.005 0.000 0.974 103 N HN 0.697 nan 8.380 nan 0.000 0.482 107 D N 1.385 121.792 120.400 0.012 0.000 2.519 107 D HA 0.342 4.982 4.640 -0.000 0.000 0.238 107 D C 0.478 176.781 176.300 0.004 0.000 1.192 107 D CA 0.010 54.017 54.000 0.013 0.000 0.835 107 D CB -0.075 40.738 40.800 0.022 0.000 0.975 107 D HN 0.656 nan 8.370 nan 0.000 0.490 108 S N -1.925 113.766 115.700 -0.014 0.000 2.565 108 S HA 0.488 4.958 4.470 -0.000 0.000 0.269 108 S C -2.512 172.061 174.600 -0.045 0.000 1.153 108 S CA -1.132 57.048 58.200 -0.033 0.000 0.835 108 S CB 2.002 65.164 63.200 -0.064 0.000 1.122 108 S HN -0.265 nan 8.310 nan 0.000 0.462 109 P HA -0.096 nan 4.420 nan 0.000 0.216 109 P C 1.523 178.779 177.300 -0.074 0.000 1.150 109 P CA 1.000 64.075 63.100 -0.042 0.000 0.843 109 P CB -0.008 31.678 31.700 -0.023 0.000 0.787 110 V N -1.139 118.715 119.914 -0.101 0.000 2.323 110 V HA -0.145 3.974 4.120 -0.000 0.000 0.244 110 V C 1.778 177.748 176.094 -0.207 0.000 1.041 110 V CA 1.041 63.247 62.300 -0.157 0.000 1.025 110 V CB -0.925 30.796 31.823 -0.171 0.000 0.656 110 V HN 0.019 nan 8.190 nan 0.000 0.451 114 A N 0.839 123.543 122.820 -0.194 0.000 1.883 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 114 A C 2.029 179.602 177.584 -0.019 0.000 1.186 114 A CA 2.317 54.224 52.037 -0.215 0.000 0.624 114 A CB -0.564 18.066 19.000 -0.617 0.000 0.822 114 A HN 0.518 nan 8.150 nan 0.000 0.444 115 K N -0.285 120.129 120.400 0.024 0.000 2.032 115 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 115 K C 2.068 178.684 176.600 0.026 0.000 1.048 115 K CA 1.346 57.675 56.287 0.069 0.000 0.927 115 K CB -0.346 32.188 32.500 0.057 0.000 0.712 115 K HN 0.367 nan 8.250 nan 0.000 0.441 116 A N 0.324 123.141 122.820 -0.005 0.000 2.125 116 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 116 A C 1.950 179.526 177.584 -0.014 0.000 1.156 116 A CA 1.893 53.922 52.037 -0.012 0.000 0.671 116 A CB -0.487 18.498 19.000 -0.025 0.000 0.794 116 A HN 0.439 nan 8.150 nan 0.000 0.459 117 T N -0.052 114.492 114.554 -0.016 0.000 2.939 117 T HA 0.084 4.434 4.350 -0.000 0.000 0.254 117 T C 1.697 176.404 174.700 0.011 0.000 1.041 117 T CA 0.964 63.055 62.100 -0.014 0.000 1.142 117 T CB -0.254 68.594 68.868 -0.034 0.000 0.874 117 T HN 0.363 nan 8.240 nan 0.000 0.452 118 L N 1.139 122.383 121.223 0.034 0.000 2.275 118 L HA 0.038 4.377 4.340 -0.000 0.000 0.215 118 L C 2.777 179.660 176.870 0.021 0.000 1.119 118 L CA 0.770 55.633 54.840 0.039 0.000 0.790 118 L CB -0.554 41.542 42.059 0.062 0.000 0.919 118 L HN 0.185 nan 8.230 nan 0.000 0.443 119 R N 1.001 121.510 120.500 0.016 0.000 2.103 119 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 119 R C 1.232 177.535 176.300 0.005 0.000 1.142 119 R CA 1.911 58.015 56.100 0.008 0.000 0.960 119 R CB -0.086 30.216 30.300 0.004 0.000 0.858 119 R HN 0.408 nan 8.270 nan 0.000 0.439 120 N N -0.587 118.115 118.700 0.004 0.000 2.270 120 N HA 0.080 4.820 4.740 -0.000 0.000 0.198 120 N C 0.443 175.957 175.510 0.007 0.000 1.117 120 N CA 0.925 53.977 53.050 0.003 0.000 0.845 120 N CB 1.095 39.581 38.487 -0.002 0.000 0.980 120 N HN 0.494 nan 8.380 nan 0.000 0.486 121 G N 0.679 109.486 108.800 0.013 0.000 2.160 121 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.251 121 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.251 121 G C -0.005 174.914 174.900 0.032 0.000 1.008 121 G CA 0.183 45.295 45.100 0.020 0.000 0.724 121 G HN 0.114 nan 8.290 nan 0.000 0.514 122 K N 0.371 120.789 120.400 0.029 0.000 2.123 122 K HA 0.560 4.880 4.320 -0.000 0.000 0.248 122 K C -2.321 174.317 176.600 0.063 0.000 0.969 122 K CA -2.247 54.060 56.287 0.034 0.000 0.882 122 K CB 1.678 34.182 32.500 0.008 0.000 1.080 122 K HN 0.091 nan 8.250 nan 0.000 0.441 123 P HA 0.134 nan 4.420 nan 0.000 0.276 123 P C -0.526 176.827 177.300 0.089 0.000 1.230 123 P CA -0.329 62.870 63.100 0.165 0.000 0.776 123 P CB 0.695 32.465 31.700 0.116 0.000 0.888 124 V N 4.237 124.223 119.914 0.119 0.000 2.459 124 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 124 V C 0.302 176.404 176.094 0.014 0.000 1.029 124 V CA -0.712 61.597 62.300 0.016 0.000 0.874 124 V CB 2.143 33.995 31.823 0.049 0.000 0.985 124 V HN 0.268 nan 8.190 nan 0.000 0.438 125 V N 6.411 126.265 119.914 -0.099 0.000 2.459 125 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 125 V C -0.311 175.628 176.094 -0.257 0.000 1.029 125 V CA -0.481 61.747 62.300 -0.120 0.000 0.874 125 V CB 1.759 33.514 31.823 -0.112 0.000 0.985 125 V HN 0.625 nan 8.190 nan 0.000 0.438 126 L N 4.079 125.102 121.223 -0.335 0.000 2.341 126 L HA 0.788 5.128 4.340 -0.000 0.000 0.278 126 L C 0.141 176.866 176.870 -0.242 0.000 1.005 126 L CA -0.692 53.907 54.840 -0.402 0.000 0.818 126 L CB 1.962 43.595 42.059 -0.709 0.000 1.259 126 L HN 0.695 nan 8.230 nan 0.000 0.418 127 A N 3.693 126.409 122.820 -0.174 0.000 2.511 127 A HA 0.463 4.783 4.320 -0.000 0.000 0.340 127 A C -0.343 177.228 177.584 -0.022 0.000 1.396 127 A CA -0.382 51.621 52.037 -0.057 0.000 0.887 127 A CB 0.854 19.811 19.000 -0.072 0.000 1.145 127 A HN 0.467 nan 8.150 nan 0.000 0.497 128 V N 2.545 122.468 119.914 0.015 0.000 2.843 128 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 128 V C 0.494 176.593 176.094 0.009 0.000 1.065 128 V CA 0.955 63.244 62.300 -0.019 0.000 1.116 128 V CB 1.653 33.392 31.823 -0.140 0.000 0.968 128 V HN 0.998 nan 8.190 nan 0.000 0.487 129 S N 4.001 119.710 115.700 0.015 0.000 2.387 129 S HA 0.468 4.938 4.470 -0.000 0.000 0.211 129 S C -0.733 173.890 174.600 0.040 0.000 1.055 129 S CA 0.003 58.230 58.200 0.044 0.000 1.133 129 S CB 0.638 63.879 63.200 0.068 0.000 1.235 129 S HN 1.180 nan 8.310 nan 0.000 0.425 130 T N 2.546 117.120 114.554 0.032 0.000 3.012 130 T HA 0.358 4.708 4.350 -0.000 0.000 0.330 130 T C 0.411 175.131 174.700 0.033 0.000 1.321 130 T CA -0.514 61.604 62.100 0.031 0.000 1.067 130 T CB 0.927 69.808 68.868 0.020 0.000 1.235 130 T HN 0.572 nan 8.240 nan 0.000 0.479 131 N N 1.971 120.691 118.700 0.033 0.000 2.461 131 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 131 N C 0.409 175.934 175.510 0.026 0.000 1.134 131 N CA 0.488 53.558 53.050 0.032 0.000 0.878 131 N CB 0.114 38.619 38.487 0.029 0.000 0.972 131 N HN 0.669 nan 8.380 nan 0.000 0.456 132 D N -1.571 118.842 120.400 0.022 0.000 2.538 132 D HA 0.288 4.928 4.640 -0.000 0.000 0.231 132 D C 1.086 177.395 176.300 0.014 0.000 1.229 132 D CA -0.288 53.722 54.000 0.017 0.000 0.828 132 D CB -0.052 40.757 40.800 0.015 0.000 1.035 132 D HN 0.182 nan 8.370 nan 0.000 0.495 133 A N 0.444 123.272 122.820 0.014 0.000 2.019 133 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 133 A C 1.926 179.517 177.584 0.012 0.000 1.164 133 A CA 0.784 52.822 52.037 0.001 0.000 0.644 133 A CB -0.422 18.573 19.000 -0.008 0.000 0.805 133 A HN 0.359 nan 8.150 nan 0.000 0.449 134 L N -1.447 119.791 121.223 0.026 0.000 2.667 134 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 134 L C 1.651 178.532 176.870 0.017 0.000 1.138 134 L CA 0.010 54.866 54.840 0.028 0.000 0.921 134 L CB 0.125 42.207 42.059 0.039 0.000 1.180 134 L HN 0.440 nan 8.230 nan 0.000 0.487 135 G N -0.220 108.588 108.800 0.014 0.000 3.329 135 G HA2 0.186 4.146 3.960 -0.000 0.000 0.180 135 G HA3 0.186 4.146 3.960 -0.000 0.000 0.180 135 G C 0.822 175.726 174.900 0.006 0.000 1.640 135 G CA -0.432 44.674 45.100 0.010 0.000 1.018 135 G HN -0.004 nan 8.290 nan 0.000 0.581 136 L N 0.398 121.625 121.223 0.006 0.000 2.275 136 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 136 L C 2.258 179.130 176.870 0.003 0.000 1.119 136 L CA 0.462 55.305 54.840 0.004 0.000 0.790 136 L CB -0.070 41.992 42.059 0.006 0.000 0.919 136 L HN 0.276 nan 8.230 nan 0.000 0.443 137 N N 0.073 118.776 118.700 0.004 0.000 2.461 137 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 137 N C 1.707 177.213 175.510 -0.007 0.000 1.134 137 N CA 0.778 53.829 53.050 0.001 0.000 0.878 137 N CB 0.227 38.716 38.487 0.004 0.000 0.972 137 N HN 0.283 nan 8.380 nan 0.000 0.456 138 G N 0.466 109.262 108.800 -0.007 0.000 2.418 138 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 138 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 138 G C 1.634 176.523 174.900 -0.018 0.000 1.158 138 G CA 1.356 46.449 45.100 -0.012 0.000 0.771 138 G HN 0.275 nan 8.290 nan 0.000 0.545 139 V N -0.346 119.560 119.914 -0.013 0.000 2.407 139 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 139 V C 2.334 178.416 176.094 -0.021 0.000 1.055 139 V CA 1.983 64.273 62.300 -0.017 0.000 1.049 139 V CB -0.658 31.157 31.823 -0.014 0.000 0.662 139 V HN 0.198 nan 8.190 nan 0.000 0.455 140 N N 0.634 119.325 118.700 -0.015 0.000 2.142 140 N HA 0.054 4.794 4.740 -0.000 0.000 0.186 140 N C 1.041 176.550 175.510 -0.002 0.000 1.023 140 N CA 1.132 54.175 53.050 -0.012 0.000 0.852 140 N CB -0.296 38.191 38.487 0.001 0.000 0.998 140 N HN 0.606 nan 8.380 nan 0.000 0.424 147 T N 2.323 116.831 114.554 -0.078 0.000 2.889 147 T HA 0.346 4.695 4.350 -0.000 0.000 0.291 147 T C 0.106 174.727 174.700 -0.132 0.000 0.995 147 T CA -0.178 61.859 62.100 -0.105 0.000 1.092 147 T CB 0.884 69.669 68.868 -0.139 0.000 0.954 147 T HN 0.335 nan 8.240 nan 0.000 0.506 148 K N 3.375 123.713 120.400 -0.102 0.000 2.511 148 K HA -0.050 4.269 4.320 -0.000 0.000 0.280 148 K C 0.477 177.008 176.600 -0.115 0.000 1.008 148 K CA 0.121 56.353 56.287 -0.092 0.000 1.050 148 K CB 0.060 32.532 32.500 -0.046 0.000 0.889 148 K HN 0.585 nan 8.250 nan 0.000 0.484 149 N N 0.627 119.240 118.700 -0.145 0.000 2.850 149 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 149 N C -0.831 174.579 175.510 -0.167 0.000 1.060 149 N CA 1.034 54.054 53.050 -0.051 0.000 0.825 149 N CB -1.301 37.216 38.487 0.050 0.000 1.132 149 N HN 0.493 nan 8.380 nan 0.000 0.564 150 I N 0.723 120.997 120.570 -0.494 0.000 2.406 150 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 150 I C -0.513 175.214 176.117 -0.650 0.000 0.999 150 I CA -0.714 60.366 61.300 -0.368 0.000 1.124 150 I CB 1.086 38.974 38.000 -0.188 0.000 1.289 150 I HN -0.129 nan 8.210 nan 0.000 0.441 151 Y N 4.813 125.093 120.300 -0.033 0.000 2.545 151 Y HA 0.581 5.130 4.550 -0.001 0.000 0.348 151 Y C -0.787 175.081 175.900 -0.054 0.000 1.002 151 Y CA -0.821 57.313 58.100 0.056 0.000 1.039 151 Y CB 2.014 40.490 38.460 0.027 0.000 1.271 151 Y HN 0.268 nan 8.280 nan 0.000 0.467 152 F N 1.151 121.224 119.950 0.204 0.000 2.482 152 F HA 0.497 5.024 4.527 -0.000 0.000 0.331 152 F C -0.078 175.821 175.800 0.165 0.000 1.115 152 F CA -1.265 56.839 58.000 0.173 0.000 0.955 152 F CB 1.659 40.820 39.000 0.268 0.000 1.136 152 F HN 0.269 nan 8.300 nan 0.000 0.452 153 V N 3.966 124.028 119.914 0.246 0.000 2.585 153 V HA 0.361 4.481 4.120 -0.000 0.000 0.296 153 V C -2.424 173.842 176.094 0.287 0.000 1.035 153 V CA -1.716 60.690 62.300 0.177 0.000 1.084 153 V CB 0.428 32.285 31.823 0.058 0.000 0.953 153 V HN 0.512 nan 8.190 nan 0.000 0.483 154 P HA 0.194 nan 4.420 nan 0.000 0.264 154 P C -0.883 176.497 177.300 0.133 0.000 1.179 154 P CA 0.692 63.828 63.100 0.059 0.000 0.763 154 P CB 0.009 31.672 31.700 -0.061 0.000 0.806 155 F N -0.119 119.839 119.950 0.014 0.000 2.685 155 F HA 0.913 5.440 4.527 0.000 0.000 0.315 155 F C -0.104 175.710 175.800 0.023 0.000 1.126 155 F CA -0.776 57.241 58.000 0.028 0.000 0.950 155 F CB 1.072 40.109 39.000 0.061 0.000 1.360 155 F HN 0.541 nan 8.300 nan 0.000 0.469 156 G N -0.122 108.858 108.800 0.300 0.000 2.489 156 G HA2 0.371 4.331 3.960 -0.000 0.000 0.305 156 G HA3 0.371 4.331 3.960 -0.000 0.000 0.305 156 G C -2.235 172.826 174.900 0.269 0.000 1.311 156 G CA -1.145 44.085 45.100 0.217 0.000 0.813 156 G HN 0.789 nan 8.290 nan 0.000 0.480 157 Q N 0.750 120.713 119.800 0.272 0.000 2.271 157 Q HA 0.140 4.480 4.340 -0.000 0.000 0.273 157 Q C 0.434 176.626 176.000 0.320 0.000 1.051 157 Q CA 0.197 56.158 55.803 0.263 0.000 0.901 157 Q CB 1.111 29.985 28.738 0.226 0.000 1.174 157 Q HN 0.676 nan 8.270 nan 0.000 0.385 158 D N 1.206 121.743 120.400 0.228 0.000 2.305 158 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 158 D C 0.080 176.501 176.300 0.202 0.000 0.974 158 D CA 0.329 54.462 54.000 0.223 0.000 0.871 158 D CB 0.438 41.335 40.800 0.161 0.000 0.947 158 D HN 0.383 nan 8.370 nan 0.000 0.516 159 A N 0.775 123.675 122.820 0.133 0.000 3.277 159 A HA 0.438 4.758 4.320 -0.000 0.000 0.281 159 A C -2.305 175.274 177.584 -0.008 0.000 1.179 159 A CA -0.833 51.239 52.037 0.058 0.000 0.879 159 A CB 1.106 20.139 19.000 0.055 0.000 1.374 159 A HN -0.175 nan 8.150 nan 0.000 0.590 160 P HA -0.174 nan 4.420 nan 0.000 0.219 160 P C 1.168 178.409 177.300 -0.098 0.000 1.146 160 P CA 1.495 64.514 63.100 -0.137 0.000 0.808 160 P CB 0.447 31.942 31.700 -0.342 0.000 0.779 161 E N -0.766 119.380 120.200 -0.089 0.000 2.099 161 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 161 E C 1.822 178.404 176.600 -0.030 0.000 0.962 161 E CA 0.665 57.030 56.400 -0.059 0.000 0.826 161 E CB -0.577 29.087 29.700 -0.060 0.000 0.788 161 E HN 0.227 nan 8.360 nan 0.000 0.461 162 K N 1.084 121.472 120.400 -0.019 0.000 2.057 162 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 162 K C 0.565 177.166 176.600 0.003 0.000 1.050 162 K CA 0.842 57.127 56.287 -0.004 0.000 0.935 162 K CB 0.137 32.641 32.500 0.006 0.000 0.715 162 K HN 0.015 nan 8.250 nan 0.000 0.439 163 K N 0.350 120.754 120.400 0.007 0.000 2.827 163 K HA 0.194 4.513 4.320 -0.000 0.000 0.186 163 K C -2.381 174.228 176.600 0.015 0.000 1.093 163 K CA -1.278 55.018 56.287 0.015 0.000 0.993 163 K CB 1.718 34.236 32.500 0.029 0.000 1.199 163 K HN -0.200 nan 8.250 nan 0.000 0.598 164 P HA -0.134 nan 4.420 nan 0.000 0.218 164 P C 0.362 177.673 177.300 0.018 0.000 1.148 164 P CA 1.106 64.207 63.100 0.002 0.000 0.822 164 P CB 0.274 31.971 31.700 -0.005 0.000 0.784 165 N N -1.486 117.228 118.700 0.023 0.000 2.322 165 N HA 0.047 4.787 4.740 -0.000 0.000 0.194 165 N C 0.681 176.216 175.510 0.042 0.000 1.126 165 N CA 0.289 53.357 53.050 0.029 0.000 0.845 165 N CB -0.188 38.312 38.487 0.021 0.000 0.976 165 N HN 0.072 nan 8.380 nan 0.000 0.475 169 A N 3.717 126.642 122.820 0.175 0.000 2.366 169 A HA 0.770 5.090 4.320 -0.000 0.000 0.249 169 A C 0.274 177.929 177.584 0.119 0.000 1.084 169 A CA -0.001 52.153 52.037 0.194 0.000 0.794 169 A CB 0.416 19.506 19.000 0.151 0.000 1.034 169 A HN 0.863 nan 8.150 nan 0.000 0.491 173 L N 1.478 122.699 121.223 -0.003 0.000 2.640 173 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 173 L C 2.061 178.914 176.870 -0.029 0.000 1.123 173 L CA -0.055 54.775 54.840 -0.018 0.000 0.900 173 L CB -0.012 42.022 42.059 -0.041 0.000 1.146 173 L HN -0.014 nan 8.230 nan 0.000 0.484 174 L N 0.822 121.995 121.223 -0.084 0.000 1.971 174 L HA -0.253 4.086 4.340 -0.000 0.000 0.215 174 L C 2.308 179.159 176.870 -0.032 0.000 1.072 174 L CA 2.107 56.885 54.840 -0.102 0.000 0.758 174 L CB -0.182 41.731 42.059 -0.244 0.000 0.889 174 L HN 0.166 nan 8.230 nan 0.000 0.433 175 E N -0.159 120.051 120.200 0.017 0.000 2.058 175 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 175 E C 1.958 178.563 176.600 0.009 0.000 0.997 175 E CA 1.559 57.982 56.400 0.038 0.000 0.801 175 E CB -0.461 29.284 29.700 0.076 0.000 0.746 175 E HN 0.536 nan 8.360 nan 0.000 0.450 176 D N -0.275 120.128 120.400 0.006 0.000 2.123 176 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 176 D C 1.901 178.187 176.300 -0.023 0.000 0.992 176 D CA 1.651 55.646 54.000 -0.008 0.000 0.833 176 D CB -0.612 40.184 40.800 -0.007 0.000 0.954 176 D HN 0.171 nan 8.370 nan 0.000 0.455 177 T N 0.582 115.123 114.554 -0.021 0.000 2.684 177 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 177 T C 2.261 176.922 174.700 -0.065 0.000 1.036 177 T CA 0.966 63.050 62.100 -0.026 0.000 1.148 177 T CB -0.418 68.449 68.868 -0.001 0.000 0.863 177 T HN -0.019 nan 8.240 nan 0.000 0.436 178 V N 1.384 121.264 119.914 -0.058 0.000 2.392 178 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 178 V C 2.460 178.501 176.094 -0.087 0.000 1.059 178 V CA 1.404 63.660 62.300 -0.074 0.000 1.051 178 V CB -0.695 31.104 31.823 -0.041 0.000 0.658 178 V HN 0.414 nan 8.190 nan 0.000 0.455 179 L N -0.516 120.669 121.223 -0.063 0.000 1.994 179 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 179 L C 2.794 179.608 176.870 -0.094 0.000 1.071 179 L CA 1.459 56.263 54.840 -0.062 0.000 0.745 179 L CB -0.562 41.475 42.059 -0.036 0.000 0.892 179 L HN 0.292 nan 8.230 nan 0.000 0.431 180 E N 0.016 120.153 120.200 -0.106 0.000 2.110 180 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 180 E C 2.231 178.669 176.600 -0.271 0.000 0.988 180 E CA 1.341 57.658 56.400 -0.139 0.000 0.804 180 E CB -0.265 29.374 29.700 -0.102 0.000 0.745 180 E HN 0.480 nan 8.360 nan 0.000 0.458 181 A N 1.216 123.811 122.820 -0.375 0.000 1.933 181 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 181 A C 2.378 179.706 177.584 -0.425 0.000 1.175 181 A CA 0.934 52.541 52.037 -0.718 0.000 0.628 181 A CB -0.710 17.925 19.000 -0.608 0.000 0.814 181 A HN 0.193 nan 8.150 nan 0.000 0.444 182 L N -0.788 120.298 121.223 -0.228 0.000 2.127 182 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 182 L C 2.391 179.195 176.870 -0.110 0.000 1.089 182 L CA 1.431 56.193 54.840 -0.131 0.000 0.757 182 L CB -0.466 41.540 42.059 -0.088 0.000 0.899 182 L HN 0.517 nan 8.230 nan 0.000 0.434 183 Q N -0.404 119.319 119.800 -0.128 0.000 2.403 183 Q HA 0.119 4.458 4.340 -0.000 0.000 0.203 183 Q C 1.221 177.172 176.000 -0.082 0.000 0.932 183 Q CA 0.474 56.226 55.803 -0.086 0.000 0.945 183 Q CB 0.535 29.231 28.738 -0.071 0.000 1.045 183 Q HN 0.566 nan 8.270 nan 0.000 0.511 184 G N 1.658 110.374 108.800 -0.140 0.000 2.176 184 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 184 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 184 G C -0.218 174.670 174.900 -0.021 0.000 1.024 184 G CA 0.064 45.132 45.100 -0.053 0.000 0.755 184 G HN 0.055 nan 8.290 nan 0.000 0.507 185 K N -0.379 119.912 120.400 -0.181 0.000 2.259 185 K HA 0.555 4.874 4.320 -0.000 0.000 0.249 185 K C -0.139 176.421 176.600 -0.066 0.000 0.942 185 K CA -1.051 55.208 56.287 -0.046 0.000 0.816 185 K CB 1.901 34.374 32.500 -0.044 0.000 1.155 185 K HN 0.229 nan 8.250 nan 0.000 0.428 186 Q N 2.219 122.129 119.800 0.183 0.000 2.296 186 Q HA 0.210 4.550 4.340 -0.000 0.000 0.257 186 Q C -0.880 175.179 176.000 0.099 0.000 0.942 186 Q CA -0.579 55.370 55.803 0.245 0.000 0.939 186 Q CB 0.730 29.647 28.738 0.300 0.000 1.198 186 Q HN 0.503 nan 8.270 nan 0.000 0.429 187 L N 4.000 125.262 121.223 0.065 0.000 2.525 187 L HA 0.108 4.448 4.340 -0.000 0.000 0.278 187 L C -0.775 176.112 176.870 0.029 0.000 1.218 187 L CA 1.105 55.962 54.840 0.029 0.000 0.878 187 L CB 0.405 42.474 42.059 0.016 0.000 1.127 187 L HN 0.664 nan 8.230 nan 0.000 0.492 188 Q N 5.380 125.183 119.800 0.005 0.000 2.387 188 Q HA 0.581 4.921 4.340 -0.000 0.000 0.273 188 Q C -2.228 173.755 176.000 -0.028 0.000 1.089 188 Q CA -1.717 54.079 55.803 -0.012 0.000 0.824 188 Q CB 1.158 29.892 28.738 -0.007 0.000 1.367 188 Q HN 0.561 nan 8.270 nan 0.000 0.443 189 P HA 0.139 nan 4.420 nan 0.000 0.275 189 P C 0.251 177.493 177.300 -0.097 0.000 1.227 189 P CA -0.267 62.793 63.100 -0.066 0.000 0.781 189 P CB 1.216 32.873 31.700 -0.072 0.000 0.906 190 V N 2.543 122.384 119.914 -0.122 0.000 3.307 190 V HA 0.022 4.141 4.120 -0.000 0.000 0.253 190 V C 0.413 176.239 176.094 -0.447 0.000 1.149 190 V CA 0.529 62.725 62.300 -0.174 0.000 1.112 190 V CB 0.370 32.153 31.823 -0.067 0.000 0.777 190 V HN 0.285 nan 8.190 nan 0.000 0.464 191 V N 3.095 122.777 119.914 -0.386 0.000 2.328 191 V HA 0.522 4.642 4.120 -0.000 0.000 0.278 191 V C -0.114 175.821 176.094 -0.265 0.000 1.021 191 V CA -0.200 61.823 62.300 -0.461 0.000 0.838 191 V CB 0.922 32.552 31.823 -0.322 0.000 0.999 191 V HN 0.272 nan 8.190 nan 0.000 0.447 192 V N 1.683 121.447 119.914 -0.250 0.000 3.141 192 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 192 V C -0.202 175.844 176.094 -0.082 0.000 1.157 192 V CA -1.110 61.110 62.300 -0.134 0.000 1.041 192 V CB 2.305 34.039 31.823 -0.148 0.000 1.071 192 V HN 0.702 nan 8.190 nan 0.000 0.441 193 E N 0.899 121.041 120.200 -0.096 0.000 1.892 193 E HA 0.151 4.501 4.350 -0.000 0.000 0.271 193 E C 0.614 177.064 176.600 -0.249 0.000 1.146 193 E CA -0.268 55.935 56.400 -0.328 0.000 1.096 193 E CB 0.771 30.051 29.700 -0.700 0.000 1.155 193 E HN 0.698 nan 8.360 nan 0.000 0.458 194 K N 2.166 122.559 120.400 -0.010 0.000 2.144 194 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 194 K C 1.288 177.969 176.600 0.135 0.000 1.047 194 K CA 1.812 58.173 56.287 0.123 0.000 0.927 194 K CB -0.323 32.279 32.500 0.170 0.000 0.716 194 K HN 0.502 nan 8.250 nan 0.000 0.454 195 F N -0.815 119.219 119.950 0.140 0.000 2.333 195 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 195 F C 1.458 177.283 175.800 0.042 0.000 1.083 195 F CA 0.617 58.667 58.000 0.084 0.000 1.395 195 F CB -0.444 38.588 39.000 0.053 0.000 1.056 195 F HN -0.106 nan 8.300 nan 0.000 0.529 196 R N -0.779 119.478 120.500 -0.404 0.000 2.299 196 R HA 0.115 4.455 4.340 -0.000 0.000 0.197 196 R C -0.588 175.412 176.300 -0.499 0.000 0.971 196 R CA 0.277 56.116 56.100 -0.434 0.000 1.030 196 R CB -0.198 29.697 30.300 -0.675 0.000 0.932 196 R HN 0.358 nan 8.270 nan 0.000 0.477 197 Y N 0.000 120.261 120.300 -0.065 0.000 2.660 197 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 197 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 197 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758