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 3pla_1_E DATA FIRST_RESID 5 DATA SEQUENCE ITVKQTNMEN IYECEFNDGS FRLCTRNLVP NFNVYGERLI KYEGVEYREW DATA SEQUENCE NAFRSKLAGA ILKGLKTNPI RKGTKVLYLG AASGTTISHV SDIIELNGKA DATA SEQUENCE YGVEFSPRVV RELLLVAQRR PNIFPLLADA RFPQSYKSVV ENVDVLYVDI DATA SEQUENCE AQPDQTDIAI YNAKFFLKVN GDMLLVIKAR SIDVTKDPKE IYKTEVEKLE DATA SEQUENCE NSNFETIQII NLDPYDKDHA IVLSKYK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.925 176.117 -0.320 0.000 1.063 5 I CA 0.000 61.148 61.300 -0.254 0.000 1.566 5 I CB 0.000 37.888 38.000 -0.186 0.000 1.214 6 T N 3.609 117.816 114.554 -0.579 0.000 3.097 6 T HA 0.567 4.917 4.350 -0.000 0.000 0.332 6 T C -1.101 173.039 174.700 -0.934 0.000 1.269 6 T CA -0.629 60.985 62.100 -0.811 0.000 1.076 6 T CB 2.538 71.146 68.868 -0.432 0.000 1.209 6 T HN 0.270 nan 8.240 nan 0.000 0.474 7 V N 3.483 122.650 119.914 -1.244 0.000 2.540 7 V HA 0.774 4.894 4.120 -0.000 0.000 0.302 7 V C -0.443 175.402 176.094 -0.414 0.000 1.035 7 V CA -0.880 60.944 62.300 -0.792 0.000 0.873 7 V CB 1.805 33.067 31.823 -0.935 0.000 0.992 7 V HN 0.963 nan 8.190 nan 0.000 0.428 8 K N 2.666 122.956 120.400 -0.183 0.000 2.532 8 K HA 0.689 5.009 4.320 -0.000 0.000 0.265 8 K C -0.934 175.765 176.600 0.164 0.000 0.948 8 K CA -1.038 55.267 56.287 0.030 0.000 0.842 8 K CB 2.287 34.788 32.500 0.002 0.000 1.392 8 K HN 0.426 nan 8.250 nan 0.000 0.436 9 Q N 1.252 121.167 119.800 0.192 0.000 2.428 9 Q HA 0.086 4.426 4.340 -0.000 0.000 0.276 9 Q C -0.331 175.651 176.000 -0.029 0.000 1.059 9 Q CA 0.758 56.568 55.803 0.012 0.000 0.923 9 Q CB 0.776 29.522 28.738 0.013 0.000 1.283 9 Q HN 0.775 nan 8.270 nan 0.000 0.447 10 T N -0.660 113.832 114.554 -0.103 0.000 2.870 10 T HA 0.348 4.697 4.350 -0.000 0.000 0.277 10 T C 0.719 175.391 174.700 -0.046 0.000 1.000 10 T CA -0.568 61.505 62.100 -0.046 0.000 0.982 10 T CB 0.582 69.432 68.868 -0.030 0.000 1.249 10 T HN 0.629 nan 8.240 nan 0.000 0.589 11 N N -0.089 118.596 118.700 -0.024 0.000 2.348 11 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 11 N C 0.252 175.750 175.510 -0.019 0.000 1.019 11 N CA 0.999 54.039 53.050 -0.016 0.000 0.880 11 N CB -0.595 37.887 38.487 -0.008 0.000 0.965 11 N HN 0.591 nan 8.380 nan 0.000 0.437 12 M N 0.794 120.376 119.600 -0.030 0.000 2.268 12 M HA 0.175 4.655 4.480 -0.000 0.000 0.344 12 M C 0.097 176.362 176.300 -0.058 0.000 1.106 12 M CA -0.402 54.886 55.300 -0.020 0.000 1.010 12 M CB 2.378 34.983 32.600 0.009 0.000 1.649 12 M HN -0.120 nan 8.290 nan 0.000 0.443 13 E N 2.436 122.614 120.200 -0.037 0.000 2.534 13 E HA -0.113 4.237 4.350 -0.000 0.000 0.264 13 E C 0.016 176.565 176.600 -0.085 0.000 0.981 13 E CA 0.441 56.809 56.400 -0.053 0.000 0.948 13 E CB 0.214 29.912 29.700 -0.004 0.000 0.934 13 E HN 0.625 nan 8.360 nan 0.000 0.459 14 N N 1.141 119.752 118.700 -0.148 0.000 2.686 14 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 14 N C -0.902 174.524 175.510 -0.140 0.000 1.082 14 N CA 1.121 54.107 53.050 -0.106 0.000 0.725 14 N CB -0.888 37.651 38.487 0.087 0.000 1.009 14 N HN 0.372 nan 8.380 nan 0.000 0.545 15 I N 0.468 120.808 120.570 -0.384 0.000 2.466 15 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 15 I C -0.453 175.462 176.117 -0.337 0.000 1.026 15 I CA -0.692 60.538 61.300 -0.116 0.000 1.078 15 I CB 1.254 39.308 38.000 0.089 0.000 1.249 15 I HN -0.111 nan 8.210 nan 0.000 0.429 16 Y N 3.186 123.547 120.300 0.102 0.000 2.576 16 Y HA 0.577 5.127 4.550 -0.000 0.000 0.346 16 Y C -0.213 175.670 175.900 -0.029 0.000 1.018 16 Y CA -0.916 57.177 58.100 -0.013 0.000 1.050 16 Y CB 1.750 40.114 38.460 -0.161 0.000 1.280 16 Y HN 0.400 nan 8.280 nan 0.000 0.474 17 E N 0.538 120.787 120.200 0.083 0.000 2.244 17 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 17 E C -1.564 174.922 176.600 -0.189 0.000 0.914 17 E CA -0.796 55.617 56.400 0.021 0.000 0.794 17 E CB 1.857 31.640 29.700 0.138 0.000 1.210 17 E HN 0.567 nan 8.360 nan 0.000 0.414 18 C N 2.046 121.168 119.300 -0.297 0.000 2.351 18 C HA 0.339 4.799 4.460 -0.000 0.000 0.326 18 C C 0.123 174.583 174.990 -0.882 0.000 1.272 18 C CA -0.866 57.770 59.018 -0.637 0.000 1.650 18 C CB 0.746 27.965 27.740 -0.869 0.000 2.257 18 C HN 0.624 nan 8.230 nan 0.000 0.505 19 E N 1.491 121.133 120.200 -0.931 0.000 2.289 19 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 19 E C -1.084 175.134 176.600 -0.638 0.000 1.032 19 E CA 0.158 56.023 56.400 -0.892 0.000 0.854 19 E CB 0.829 30.182 29.700 -0.578 0.000 1.046 19 E HN 0.546 nan 8.360 nan 0.000 0.409 20 F N 1.978 121.747 119.950 -0.302 0.000 2.541 20 F HA 0.176 4.703 4.527 -0.000 0.000 0.331 20 F C 1.895 177.642 175.800 -0.090 0.000 1.057 20 F CA -0.792 57.113 58.000 -0.159 0.000 0.975 20 F CB 1.000 39.935 39.000 -0.108 0.000 1.246 20 F HN 0.394 nan 8.300 nan 0.000 0.484 21 N N 1.028 119.865 118.700 0.228 0.000 2.242 21 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 21 N C 0.862 176.427 175.510 0.092 0.000 1.005 21 N CA 2.078 55.200 53.050 0.120 0.000 0.877 21 N CB -0.573 37.984 38.487 0.117 0.000 0.983 21 N HN 0.717 nan 8.380 nan 0.000 0.439 22 D N -1.868 118.600 120.400 0.113 0.000 2.379 22 D HA 0.170 4.810 4.640 -0.000 0.000 0.218 22 D C 1.067 177.423 176.300 0.093 0.000 1.006 22 D CA 0.788 54.834 54.000 0.077 0.000 0.893 22 D CB 0.050 40.877 40.800 0.045 0.000 1.019 22 D HN 0.203 nan 8.370 nan 0.000 0.503 23 G N 0.003 108.881 108.800 0.129 0.000 2.186 23 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.130 23 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.130 23 G C 0.035 175.077 174.900 0.236 0.000 1.031 23 G CA 0.001 45.195 45.100 0.156 0.000 0.697 23 G HN 0.764 nan 8.290 nan 0.000 0.494 24 S N -0.669 115.172 115.700 0.236 0.000 2.690 24 S HA 0.871 5.341 4.470 -0.000 0.000 0.291 24 S C -0.666 174.155 174.600 0.368 0.000 1.138 24 S CA -0.912 57.465 58.200 0.294 0.000 1.013 24 S CB 2.057 65.341 63.200 0.139 0.000 1.053 24 S HN 0.474 nan 8.310 nan 0.000 0.539 25 F N 0.576 120.632 119.950 0.177 0.000 2.445 25 F HA 0.548 5.075 4.527 -0.000 0.000 0.348 25 F C 0.586 176.487 175.800 0.169 0.000 1.125 25 F CA -0.560 57.536 58.000 0.159 0.000 0.983 25 F CB 1.779 40.823 39.000 0.073 0.000 1.198 25 F HN 0.486 nan 8.300 nan 0.000 0.436 26 R N 3.257 123.947 120.500 0.317 0.000 2.670 26 R HA 0.621 4.960 4.340 -0.000 0.000 0.289 26 R C -0.944 175.472 176.300 0.194 0.000 0.965 26 R CA -1.050 55.208 56.100 0.263 0.000 0.899 26 R CB 2.237 32.723 30.300 0.310 0.000 1.173 26 R HN 0.562 nan 8.270 nan 0.000 0.456 27 L N 2.543 123.853 121.223 0.146 0.000 2.467 27 L HA 0.281 4.620 4.340 -0.000 0.000 0.270 27 L C 0.075 177.113 176.870 0.281 0.000 1.205 27 L CA 0.035 54.975 54.840 0.166 0.000 0.828 27 L CB 0.524 42.616 42.059 0.054 0.000 1.101 27 L HN 0.802 nan 8.230 nan 0.000 0.479 28 C N -0.574 118.928 119.300 0.336 0.000 3.321 28 C HA 0.862 5.322 4.460 -0.000 0.000 0.329 28 C C -0.187 175.076 174.990 0.455 0.000 1.394 28 C CA -0.707 58.535 59.018 0.374 0.000 1.291 28 C CB 1.310 29.199 27.740 0.249 0.000 1.606 28 C HN 0.860 nan 8.230 nan 0.000 0.463 29 T N -1.225 113.576 114.554 0.413 0.000 2.916 29 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 29 T C -0.705 174.208 174.700 0.355 0.000 1.055 29 T CA -0.601 61.736 62.100 0.395 0.000 1.009 29 T CB 1.430 70.394 68.868 0.161 0.000 1.118 29 T HN 1.017 nan 8.240 nan 0.000 0.497 30 R N 1.393 122.084 120.500 0.318 0.000 2.316 30 R HA 0.168 4.508 4.340 -0.000 0.000 0.314 30 R C 0.145 176.407 176.300 -0.063 0.000 1.069 30 R CA -0.176 55.932 56.100 0.012 0.000 0.959 30 R CB 0.040 30.385 30.300 0.074 0.000 0.987 30 R HN 0.748 nan 8.270 nan 0.000 0.446 31 N N 4.323 122.931 118.700 -0.154 0.000 2.405 31 N HA -0.051 4.688 4.740 -0.000 0.000 0.260 31 N C 1.045 176.492 175.510 -0.106 0.000 1.152 31 N CA -0.323 52.659 53.050 -0.113 0.000 0.948 31 N CB 0.662 39.086 38.487 -0.105 0.000 1.111 31 N HN 0.532 nan 8.380 nan 0.000 0.485 32 L N 4.823 125.991 121.223 -0.092 0.000 2.201 32 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 32 L C -0.017 176.806 176.870 -0.078 0.000 1.105 32 L CA 1.131 55.920 54.840 -0.084 0.000 0.775 32 L CB 0.410 42.414 42.059 -0.092 0.000 0.913 32 L HN 0.378 nan 8.230 nan 0.000 0.440 33 V N 0.611 120.485 119.914 -0.066 0.000 2.313 33 V HA 0.350 4.469 4.120 -0.000 0.000 0.262 33 V C -2.311 173.812 176.094 0.048 0.000 1.011 33 V CA -1.587 60.692 62.300 -0.035 0.000 0.858 33 V CB 0.217 31.997 31.823 -0.073 0.000 1.104 33 V HN 0.060 nan 8.190 nan 0.000 0.456 34 P HA 0.188 nan 4.420 nan 0.000 0.267 34 P C 0.667 178.027 177.300 0.101 0.000 1.200 34 P CA 0.569 63.681 63.100 0.020 0.000 0.772 34 P CB 0.268 31.953 31.700 -0.024 0.000 0.855 35 N N -1.179 117.514 118.700 -0.012 0.000 2.984 35 N HA -0.185 4.555 4.740 -0.000 0.000 0.227 35 N C -0.703 174.543 175.510 -0.439 0.000 0.903 35 N CA 1.166 54.105 53.050 -0.186 0.000 0.995 35 N CB -1.660 36.698 38.487 -0.215 0.000 1.065 35 N HN 0.339 nan 8.380 nan 0.000 0.585 36 F N 1.582 121.486 119.950 -0.077 0.000 2.539 36 F HA 0.409 4.935 4.527 -0.000 0.000 0.318 36 F C 0.272 176.009 175.800 -0.105 0.000 1.135 36 F CA -1.032 56.918 58.000 -0.082 0.000 0.915 36 F CB 1.365 40.318 39.000 -0.079 0.000 1.176 36 F HN -0.076 nan 8.300 nan 0.000 0.440 37 N N 2.217 120.935 118.700 0.030 0.000 2.314 37 N HA 0.397 5.137 4.740 -0.000 0.000 0.304 37 N C 0.160 175.642 175.510 -0.048 0.000 1.073 37 N CA -0.680 52.328 53.050 -0.071 0.000 0.822 37 N CB 1.957 40.362 38.487 -0.136 0.000 1.280 37 N HN 0.470 nan 8.380 nan 0.000 0.489 38 V N 0.072 119.931 119.914 -0.092 0.000 2.374 38 V HA 0.148 4.268 4.120 -0.000 0.000 0.241 38 V C 1.144 177.314 176.094 0.127 0.000 1.034 38 V CA 0.795 63.110 62.300 0.024 0.000 1.037 38 V CB -1.211 30.642 31.823 0.051 0.000 0.682 38 V HN 0.667 nan 8.190 nan 0.000 0.463 39 Y N 0.758 121.069 120.300 0.017 0.000 2.865 39 Y HA 0.804 5.354 4.550 -0.000 0.000 0.404 39 Y C 1.986 177.910 175.900 0.040 0.000 1.281 39 Y CA -0.358 57.765 58.100 0.038 0.000 1.502 39 Y CB -0.247 38.251 38.460 0.065 0.000 1.563 39 Y HN 0.018 nan 8.280 nan 0.000 0.763 40 G N 0.180 109.014 108.800 0.055 0.000 3.026 40 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.208 40 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.208 40 G C 0.089 174.909 174.900 -0.133 0.000 1.169 40 G CA -0.179 44.904 45.100 -0.029 0.000 0.788 40 G HN 0.592 nan 8.290 nan 0.000 0.533 41 E N 0.785 120.756 120.200 -0.382 0.000 2.436 41 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 41 E C -0.318 176.205 176.600 -0.129 0.000 1.063 41 E CA -0.266 55.960 56.400 -0.290 0.000 0.944 41 E CB 0.918 30.305 29.700 -0.521 0.000 0.950 41 E HN -0.052 nan 8.360 nan 0.000 0.444 42 R N 2.219 122.702 120.500 -0.028 0.000 2.491 42 R HA 0.212 4.551 4.340 -0.000 0.000 0.283 42 R C -0.365 175.951 176.300 0.026 0.000 1.072 42 R CA -0.337 55.771 56.100 0.013 0.000 1.048 42 R CB 0.135 30.475 30.300 0.066 0.000 0.983 42 R HN 0.509 nan 8.270 nan 0.000 0.450 43 L N 6.352 127.581 121.223 0.010 0.000 2.275 43 L HA 0.472 4.811 4.340 -0.000 0.000 0.288 43 L C 0.368 177.272 176.870 0.057 0.000 1.046 43 L CA -0.500 54.351 54.840 0.018 0.000 0.805 43 L CB 1.077 43.117 42.059 -0.032 0.000 1.193 43 L HN 0.483 nan 8.230 nan 0.000 0.426 44 I N 0.067 120.696 120.570 0.098 0.000 2.447 44 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 44 I C -0.715 175.492 176.117 0.150 0.000 1.023 44 I CA -0.853 60.520 61.300 0.120 0.000 1.083 44 I CB 1.575 39.648 38.000 0.121 0.000 1.245 44 I HN 0.532 nan 8.210 nan 0.000 0.434 45 K N 5.244 125.707 120.400 0.106 0.000 2.201 45 K HA 0.421 4.741 4.320 -0.000 0.000 0.278 45 K C -1.690 175.024 176.600 0.190 0.000 1.027 45 K CA -0.589 55.760 56.287 0.103 0.000 0.909 45 K CB 1.830 34.348 32.500 0.030 0.000 1.062 45 K HN 0.663 nan 8.250 nan 0.000 0.465 46 Y N 0.886 121.229 120.300 0.071 0.000 2.401 46 Y HA 0.052 4.601 4.550 -0.000 0.000 0.330 46 Y C -0.702 175.226 175.900 0.046 0.000 1.071 46 Y CA -0.582 57.543 58.100 0.042 0.000 1.049 46 Y CB 1.243 39.709 38.460 0.010 0.000 1.239 46 Y HN 0.853 nan 8.280 nan 0.000 0.437 47 E N 4.254 124.076 120.200 -0.629 0.000 2.199 47 E HA -0.244 4.106 4.350 -0.000 0.000 0.208 47 E C 0.988 177.476 176.600 -0.186 0.000 1.310 47 E CA 1.157 57.294 56.400 -0.438 0.000 0.709 47 E CB -1.177 28.215 29.700 -0.513 0.000 1.127 47 E HN 1.283 nan 8.360 nan 0.000 0.354 48 G N -1.030 107.693 108.800 -0.128 0.000 2.258 48 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.274 48 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.274 48 G C 0.160 175.005 174.900 -0.092 0.000 1.021 48 G CA 0.441 45.488 45.100 -0.089 0.000 0.798 48 G HN 0.391 nan 8.290 nan 0.000 0.507 49 V N -0.409 119.449 119.914 -0.094 0.000 2.656 49 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 49 V C 0.064 175.974 176.094 -0.307 0.000 1.051 49 V CA -0.874 61.301 62.300 -0.208 0.000 0.893 49 V CB 2.077 33.753 31.823 -0.245 0.000 0.999 49 V HN 0.400 nan 8.190 nan 0.000 0.426 50 E N 3.026 122.992 120.200 -0.391 0.000 2.156 50 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 50 E C -1.829 174.481 176.600 -0.484 0.000 0.965 50 E CA -0.433 55.789 56.400 -0.297 0.000 0.789 50 E CB 1.114 30.723 29.700 -0.152 0.000 1.098 50 E HN 0.607 nan 8.360 nan 0.000 0.397 51 Y N 2.104 122.368 120.300 -0.060 0.000 2.468 51 Y HA 0.438 4.988 4.550 -0.000 0.000 0.342 51 Y C 0.124 176.026 175.900 0.002 0.000 1.021 51 Y CA -1.020 57.051 58.100 -0.049 0.000 1.079 51 Y CB 1.583 39.992 38.460 -0.085 0.000 1.226 51 Y HN 0.328 nan 8.280 nan 0.000 0.460 52 R N 1.605 122.215 120.500 0.184 0.000 2.255 52 R HA 0.178 4.518 4.340 -0.000 0.000 0.326 52 R C -0.461 176.004 176.300 0.275 0.000 0.986 52 R CA -0.718 55.471 56.100 0.148 0.000 0.847 52 R CB 1.091 31.417 30.300 0.043 0.000 1.111 52 R HN 0.669 nan 8.270 nan 0.000 0.452 53 E N 3.020 123.360 120.200 0.234 0.000 2.351 53 E HA -0.088 4.262 4.350 -0.000 0.000 0.266 53 E C -0.857 175.974 176.600 0.385 0.000 1.031 53 E CA -0.066 56.505 56.400 0.285 0.000 0.911 53 E CB 0.574 30.411 29.700 0.228 0.000 0.986 53 E HN 0.410 nan 8.360 nan 0.000 0.446 54 W N 6.776 128.141 121.300 0.107 0.000 2.228 54 W HA 0.188 4.848 4.660 -0.000 0.000 0.364 54 W C -0.361 176.147 176.519 -0.018 0.000 0.917 54 W CA -1.453 55.830 57.345 -0.104 0.000 1.513 54 W CB -0.473 28.788 29.460 -0.333 0.000 1.494 54 W HN 0.421 nan 8.180 nan 0.000 0.346 55 N N 3.070 122.011 118.700 0.400 0.000 2.434 55 N HA 0.071 4.811 4.740 -0.000 0.000 0.268 55 N C 1.073 176.591 175.510 0.015 0.000 1.256 55 N CA 0.836 54.032 53.050 0.244 0.000 0.914 55 N CB 1.407 40.116 38.487 0.369 0.000 1.088 55 N HN 0.411 nan 8.380 nan 0.000 0.478 56 A N 4.134 126.833 122.820 -0.201 0.000 2.015 56 A HA -0.060 4.259 4.320 -0.000 0.000 0.219 56 A C 1.573 178.886 177.584 -0.452 0.000 1.163 56 A CA 0.847 52.529 52.037 -0.593 0.000 0.646 56 A CB -0.609 17.703 19.000 -1.146 0.000 0.806 56 A HN 0.721 nan 8.150 nan 0.000 0.448 57 F N -0.262 119.634 119.950 -0.090 0.000 2.451 57 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 57 F C 2.566 178.364 175.800 -0.004 0.000 1.101 57 F CA 1.238 59.258 58.000 0.033 0.000 1.436 57 F CB 0.008 39.057 39.000 0.083 0.000 1.074 57 F HN 0.141 nan 8.300 nan 0.000 0.553 58 R N -1.600 118.964 120.500 0.107 0.000 2.167 58 R HA 0.149 4.489 4.340 -0.000 0.000 0.201 58 R C 0.702 177.003 176.300 0.003 0.000 1.024 58 R CA 0.388 56.504 56.100 0.027 0.000 1.053 58 R CB 0.033 30.295 30.300 -0.063 0.000 0.987 58 R HN -0.024 nan 8.270 nan 0.000 0.493 59 S N 0.976 116.681 115.700 0.008 0.000 2.420 59 S HA 0.196 4.666 4.470 -0.000 0.000 0.313 59 S C 0.370 174.948 174.600 -0.036 0.000 1.079 59 S CA -0.478 57.773 58.200 0.085 0.000 1.104 59 S CB 1.130 64.557 63.200 0.377 0.000 0.969 59 S HN -0.011 nan 8.310 nan 0.000 0.471 60 K N 3.879 124.309 120.400 0.051 0.000 2.209 60 K HA 0.051 4.370 4.320 -0.000 0.000 0.204 60 K C 1.680 178.286 176.600 0.010 0.000 1.048 60 K CA 0.872 57.170 56.287 0.017 0.000 0.940 60 K CB -0.135 32.420 32.500 0.093 0.000 0.729 60 K HN 0.582 nan 8.250 nan 0.000 0.451 61 L N -0.034 121.251 121.223 0.104 0.000 2.056 61 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 61 L C 2.102 178.764 176.870 -0.347 0.000 1.078 61 L CA 1.588 56.467 54.840 0.064 0.000 0.749 61 L CB -0.505 41.719 42.059 0.275 0.000 0.901 61 L HN 0.259 nan 8.230 nan 0.000 0.433 62 A N -0.207 122.126 122.820 -0.811 0.000 1.933 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 62 A C 2.281 179.401 177.584 -0.774 0.000 1.175 62 A CA 1.531 52.784 52.037 -1.307 0.000 0.628 62 A CB -1.165 16.725 19.000 -1.850 0.000 0.814 62 A HN 0.514 nan 8.150 nan 0.000 0.444 63 G N -0.324 108.104 108.800 -0.620 0.000 2.446 63 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 63 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 63 G C 1.771 176.506 174.900 -0.275 0.000 1.168 63 G CA 1.559 46.327 45.100 -0.553 0.000 0.771 63 G HN 0.825 nan 8.290 nan 0.000 0.551 64 A N 0.477 123.182 122.820 -0.193 0.000 1.933 64 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 64 A C 2.410 179.921 177.584 -0.123 0.000 1.175 64 A CA 1.358 53.332 52.037 -0.106 0.000 0.628 64 A CB -0.338 18.630 19.000 -0.054 0.000 0.814 64 A HN 0.389 nan 8.150 nan 0.000 0.444 65 I N -0.415 120.033 120.570 -0.204 0.000 2.142 65 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 65 I C 2.167 178.195 176.117 -0.149 0.000 1.078 65 I CA 1.200 62.393 61.300 -0.178 0.000 1.343 65 I CB -0.250 37.594 38.000 -0.260 0.000 1.046 65 I HN 0.253 nan 8.210 nan 0.000 0.405 66 L N 0.334 121.433 121.223 -0.206 0.000 2.450 66 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 66 L C 1.604 178.469 176.870 -0.008 0.000 1.149 66 L CA 0.798 55.568 54.840 -0.118 0.000 0.816 66 L CB -0.372 41.569 42.059 -0.195 0.000 0.932 66 L HN 0.165 nan 8.230 nan 0.000 0.449 67 K N 0.397 120.788 120.400 -0.014 0.000 2.437 67 K HA 0.220 4.540 4.320 -0.000 0.000 0.205 67 K C 0.701 177.288 176.600 -0.022 0.000 1.026 67 K CA 0.457 56.747 56.287 0.006 0.000 1.153 67 K CB 0.572 33.082 32.500 0.017 0.000 0.863 67 K HN 0.233 nan 8.250 nan 0.000 0.502 68 G N 2.270 111.051 108.800 -0.032 0.000 2.341 68 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.278 68 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.278 68 G C -0.325 174.559 174.900 -0.027 0.000 1.111 68 G CA -0.230 44.852 45.100 -0.029 0.000 0.982 68 G HN 0.298 nan 8.290 nan 0.000 0.502 69 L N 0.428 121.632 121.223 -0.031 0.000 2.485 69 L HA 0.466 4.806 4.340 -0.000 0.000 0.279 69 L C 1.704 178.569 176.870 -0.008 0.000 1.124 69 L CA 0.393 55.221 54.840 -0.019 0.000 0.888 69 L CB 0.053 42.101 42.059 -0.018 0.000 1.217 69 L HN 0.345 nan 8.230 nan 0.000 0.464 70 K N 2.043 122.441 120.400 -0.004 0.000 1.988 70 K HA -0.212 4.108 4.320 -0.000 0.000 0.231 70 K C 0.215 176.820 176.600 0.007 0.000 1.044 70 K CA 2.482 58.770 56.287 0.002 0.000 1.013 70 K CB -0.287 32.217 32.500 0.006 0.000 0.736 70 K HN 0.866 nan 8.250 nan 0.000 0.446 71 T N -1.155 113.409 114.554 0.016 0.000 2.881 71 T HA 0.279 4.628 4.350 -0.000 0.000 0.290 71 T C -0.870 173.851 174.700 0.036 0.000 1.000 71 T CA -1.124 60.990 62.100 0.024 0.000 0.978 71 T CB 1.736 70.620 68.868 0.026 0.000 0.997 71 T HN 0.036 nan 8.240 nan 0.000 0.443 72 N N 3.605 122.330 118.700 0.042 0.000 2.439 72 N HA 0.361 5.101 4.740 -0.000 0.000 0.249 72 N C -1.582 173.969 175.510 0.070 0.000 1.003 72 N CA -2.409 50.679 53.050 0.063 0.000 0.942 72 N CB 1.490 40.019 38.487 0.071 0.000 1.115 72 N HN 0.417 nan 8.380 nan 0.000 0.505 73 P HA 0.116 nan 4.420 nan 0.000 0.245 73 P C -0.014 177.339 177.300 0.090 0.000 1.212 73 P CA 0.433 63.583 63.100 0.083 0.000 0.774 73 P CB 0.374 32.130 31.700 0.092 0.000 0.999 74 I N 2.019 122.647 120.570 0.097 0.000 2.297 74 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 74 I C 1.122 177.285 176.117 0.078 0.000 1.033 74 I CA -0.529 60.827 61.300 0.093 0.000 1.253 74 I CB 0.533 38.596 38.000 0.104 0.000 1.396 74 I HN -0.024 nan 8.210 nan 0.000 0.476 75 R N 4.189 124.728 120.500 0.065 0.000 3.015 75 R HA 0.506 4.845 4.340 -0.000 0.000 0.258 75 R C -0.807 175.520 176.300 0.046 0.000 1.172 75 R CA -1.221 54.910 56.100 0.051 0.000 1.003 75 R CB 0.745 31.072 30.300 0.045 0.000 1.326 75 R HN 0.134 nan 8.270 nan 0.000 0.449 76 K N 0.426 120.850 120.400 0.040 0.000 2.473 76 K HA 0.039 4.358 4.320 -0.000 0.000 0.277 76 K C 0.364 176.988 176.600 0.039 0.000 1.052 76 K CA 1.832 58.141 56.287 0.038 0.000 1.114 76 K CB -0.018 32.504 32.500 0.036 0.000 0.869 76 K HN 0.833 nan 8.250 nan 0.000 0.481 77 G N 2.967 111.790 108.800 0.038 0.000 2.221 77 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.265 77 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.265 77 G C 0.012 174.944 174.900 0.053 0.000 1.041 77 G CA 0.371 45.496 45.100 0.042 0.000 0.807 77 G HN 0.591 nan 8.290 nan 0.000 0.502 78 T N 0.096 114.684 114.554 0.058 0.000 2.909 78 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 78 T C 0.432 175.184 174.700 0.086 0.000 1.002 78 T CA -0.234 61.910 62.100 0.073 0.000 1.074 78 T CB 1.623 70.537 68.868 0.077 0.000 0.984 78 T HN 0.322 nan 8.240 nan 0.000 0.495 79 K N 2.201 122.665 120.400 0.107 0.000 2.263 79 K HA 0.527 4.847 4.320 -0.000 0.000 0.272 79 K C -0.450 176.251 176.600 0.168 0.000 1.033 79 K CA -0.690 55.681 56.287 0.140 0.000 0.884 79 K CB 1.056 33.650 32.500 0.157 0.000 1.107 79 K HN 0.488 nan 8.250 nan 0.000 0.460 80 V N 1.741 121.766 119.914 0.184 0.000 2.540 80 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 80 V C -0.626 175.633 176.094 0.276 0.000 1.035 80 V CA -1.060 61.365 62.300 0.208 0.000 0.873 80 V CB 1.530 33.463 31.823 0.183 0.000 0.992 80 V HN 0.685 nan 8.190 nan 0.000 0.428 81 L N 5.582 126.955 121.223 0.251 0.000 2.264 81 L HA 0.532 4.871 4.340 -0.000 0.000 0.289 81 L C -1.445 175.578 176.870 0.255 0.000 1.044 81 L CA -0.716 54.266 54.840 0.237 0.000 0.807 81 L CB 1.295 43.443 42.059 0.149 0.000 1.192 81 L HN 0.955 nan 8.230 nan 0.000 0.425 82 Y N 6.129 126.510 120.300 0.135 0.000 2.575 82 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 82 Y C -0.611 175.355 175.900 0.111 0.000 0.979 82 Y CA -0.941 57.259 58.100 0.167 0.000 1.286 82 Y CB 0.885 39.419 38.460 0.122 0.000 1.093 82 Y HN 0.434 nan 8.280 nan 0.000 0.501 83 L N 5.875 127.255 121.223 0.261 0.000 2.319 83 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 83 L C 0.835 177.860 176.870 0.259 0.000 1.099 83 L CA -0.109 54.840 54.840 0.183 0.000 0.828 83 L CB 0.764 42.871 42.059 0.079 0.000 1.150 83 L HN 0.988 nan 8.230 nan 0.000 0.442 84 G N 2.467 111.405 108.800 0.230 0.000 2.520 84 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.264 84 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.264 84 G C 0.686 175.777 174.900 0.318 0.000 1.140 84 G CA -0.008 45.233 45.100 0.234 0.000 1.012 84 G HN 0.899 nan 8.290 nan 0.000 0.511 85 A N -0.214 122.707 122.820 0.167 0.000 2.066 85 A HA 0.626 4.946 4.320 -0.000 0.000 0.218 85 A C 2.443 179.999 177.584 -0.046 0.000 1.157 85 A CA 2.118 54.094 52.037 -0.102 0.000 0.670 85 A CB -0.412 18.466 19.000 -0.202 0.000 0.804 85 A HN 2.838 nan 8.150 nan 0.000 0.453 86 A N -1.356 121.494 122.820 0.050 0.000 5.578 86 A HA -0.293 4.027 4.320 -0.000 0.000 0.312 86 A C 1.671 179.259 177.584 0.007 0.000 1.861 86 A CA 1.710 53.780 52.037 0.054 0.000 0.719 86 A CB -1.899 17.150 19.000 0.081 0.000 1.323 86 A HN 0.989 nan 8.150 nan 0.000 0.387 87 S N 0.117 115.822 115.700 0.008 0.000 2.507 87 S HA 0.350 4.819 4.470 -0.000 0.000 0.235 87 S C 1.847 176.431 174.600 -0.027 0.000 0.988 87 S CA 1.790 59.988 58.200 -0.003 0.000 0.944 87 S CB -0.084 63.123 63.200 0.011 0.000 0.762 87 S HN 2.590 nan 8.310 nan 0.000 0.526 88 G N 0.377 109.141 108.800 -0.059 0.000 2.148 88 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.203 88 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.203 88 G C 0.707 175.571 174.900 -0.060 0.000 0.993 88 G CA 0.456 45.498 45.100 -0.097 0.000 0.661 88 G HN 0.403 nan 8.290 nan 0.000 0.518 89 T N 0.808 115.337 114.554 -0.041 0.000 2.614 89 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 89 T C 2.554 177.296 174.700 0.071 0.000 1.055 89 T CA 2.450 64.514 62.100 -0.060 0.000 1.162 89 T CB -0.458 68.267 68.868 -0.240 0.000 0.863 89 T HN 0.403 nan 8.240 nan 0.000 0.414 90 T N 1.827 116.441 114.554 0.101 0.000 2.812 90 T HA 0.116 4.466 4.350 -0.000 0.000 0.264 90 T C 1.979 176.723 174.700 0.072 0.000 1.042 90 T CA 0.654 62.885 62.100 0.218 0.000 1.140 90 T CB -0.397 68.657 68.868 0.310 0.000 0.870 90 T HN 0.253 nan 8.240 nan 0.000 0.445 91 I N 1.854 122.332 120.570 -0.153 0.000 2.454 91 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 91 I C 2.499 178.501 176.117 -0.192 0.000 1.156 91 I CA 1.224 62.339 61.300 -0.309 0.000 1.433 91 I CB -0.121 37.456 38.000 -0.704 0.000 1.082 91 I HN 0.308 nan 8.210 nan 0.000 0.432 92 S N -0.584 115.010 115.700 -0.176 0.000 2.383 92 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 92 S C 2.041 176.450 174.600 -0.318 0.000 1.026 92 S CA 0.943 59.007 58.200 -0.227 0.000 0.981 92 S CB -0.661 62.406 63.200 -0.221 0.000 0.818 92 S HN 0.534 nan 8.310 nan 0.000 0.472 93 H N 0.977 119.886 119.070 -0.268 0.000 2.428 93 H HA 0.069 4.625 4.556 -0.000 0.000 0.296 93 H C 2.532 177.614 175.328 -0.410 0.000 1.062 93 H CA 1.645 57.378 56.048 -0.525 0.000 1.350 93 H CB -0.251 28.822 29.762 -1.149 0.000 1.403 93 H HN 0.526 nan 8.280 nan 0.000 0.533 94 V N -0.979 118.857 119.914 -0.129 0.000 2.871 94 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 94 V C 2.441 178.496 176.094 -0.066 0.000 1.082 94 V CA 1.708 63.969 62.300 -0.065 0.000 1.105 94 V CB -0.110 31.720 31.823 0.011 0.000 0.713 94 V HN 0.200 nan 8.190 nan 0.000 0.473 95 S N 0.696 116.331 115.700 -0.108 0.000 2.348 95 S HA -0.246 4.224 4.470 -0.000 0.000 0.221 95 S C 1.764 176.305 174.600 -0.098 0.000 1.033 95 S CA 2.077 60.211 58.200 -0.111 0.000 1.010 95 S CB -0.664 62.445 63.200 -0.151 0.000 0.891 95 S HN 0.753 nan 8.310 nan 0.000 0.442 96 D N 1.062 121.387 120.400 -0.124 0.000 2.133 96 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 96 D C 1.845 178.128 176.300 -0.028 0.000 0.997 96 D CA 1.329 55.278 54.000 -0.085 0.000 0.840 96 D CB -0.416 40.320 40.800 -0.106 0.000 0.947 96 D HN 0.474 nan 8.370 nan 0.000 0.452 97 I N 0.138 120.686 120.570 -0.036 0.000 2.252 97 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 97 I C 2.370 178.498 176.117 0.019 0.000 1.102 97 I CA 0.604 61.909 61.300 0.009 0.000 1.385 97 I CB 0.007 38.013 38.000 0.010 0.000 1.064 97 I HN -0.062 nan 8.210 nan 0.000 0.414 98 I N -0.132 120.441 120.570 0.006 0.000 2.546 98 I HA -0.155 4.015 4.170 -0.000 0.000 0.255 98 I C 0.651 176.775 176.117 0.011 0.000 1.163 98 I CA 0.609 61.919 61.300 0.016 0.000 1.457 98 I CB -0.064 37.946 38.000 0.016 0.000 1.092 98 I HN 0.281 nan 8.210 nan 0.000 0.434 99 E N -1.529 118.668 120.200 -0.005 0.000 9.212 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.454 99 E C 0.669 177.261 176.600 -0.014 0.000 1.405 99 E CA 0.338 56.732 56.400 -0.010 0.000 2.440 99 E CB -0.652 29.052 29.700 0.007 0.000 1.035 99 E HN 0.129 nan 8.360 nan 0.000 0.400 100 L N 0.872 122.083 121.223 -0.020 0.000 2.189 100 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 100 L C 1.923 178.795 176.870 0.002 0.000 1.097 100 L CA 2.379 57.206 54.840 -0.021 0.000 0.764 100 L CB -0.633 41.411 42.059 -0.024 0.000 0.900 100 L HN 0.413 nan 8.230 nan 0.000 0.436 101 N N -0.115 118.592 118.700 0.012 0.000 2.025 101 N HA -0.089 4.651 4.740 -0.000 0.000 0.194 101 N C 1.139 176.672 175.510 0.039 0.000 1.044 101 N CA 1.268 54.334 53.050 0.027 0.000 0.851 101 N CB -0.606 37.898 38.487 0.028 0.000 1.036 101 N HN 0.354 nan 8.380 nan 0.000 0.422 102 G N -0.548 108.273 108.800 0.036 0.000 2.580 102 G HA2 0.524 4.484 3.960 -0.000 0.000 0.278 102 G HA3 0.524 4.484 3.960 -0.000 0.000 0.278 102 G C -0.558 174.372 174.900 0.050 0.000 1.212 102 G CA -0.221 44.908 45.100 0.048 0.000 0.939 102 G HN 0.042 nan 8.290 nan 0.000 0.513 103 K N -1.304 119.129 120.400 0.055 0.000 2.502 103 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 103 K C -0.836 175.749 176.600 -0.024 0.000 0.938 103 K CA -0.347 55.964 56.287 0.040 0.000 0.819 103 K CB 2.510 35.014 32.500 0.008 0.000 1.333 103 K HN 0.730 nan 8.250 nan 0.000 0.434 104 A N 2.260 125.038 122.820 -0.070 0.000 2.385 104 A HA 0.545 4.865 4.320 -0.000 0.000 0.290 104 A C -1.726 175.822 177.584 -0.060 0.000 1.094 104 A CA -0.571 51.453 52.037 -0.022 0.000 0.729 104 A CB 0.318 19.322 19.000 0.006 0.000 1.194 104 A HN 0.644 nan 8.150 nan 0.000 0.442 105 Y N 1.444 121.835 120.300 0.151 0.000 2.434 105 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 105 Y C 1.183 177.102 175.900 0.032 0.000 0.965 105 Y CA -0.157 57.995 58.100 0.087 0.000 1.205 105 Y CB 1.867 40.303 38.460 -0.041 0.000 1.121 105 Y HN 0.746 nan 8.280 nan 0.000 0.507 106 G N 3.473 112.337 108.800 0.106 0.000 2.475 106 G HA2 0.435 4.395 3.960 -0.000 0.000 0.322 106 G HA3 0.435 4.395 3.960 -0.000 0.000 0.322 106 G C -0.791 174.097 174.900 -0.019 0.000 1.044 106 G CA -0.392 44.716 45.100 0.014 0.000 1.047 106 G HN 0.447 nan 8.290 nan 0.000 0.436 107 V N 2.432 122.323 119.914 -0.038 0.000 2.461 107 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 107 V C -0.030 176.063 176.094 -0.002 0.000 1.047 107 V CA -0.158 62.060 62.300 -0.136 0.000 0.955 107 V CB 1.257 32.872 31.823 -0.347 0.000 0.988 107 V HN 0.820 nan 8.190 nan 0.000 0.471 108 E N 3.671 123.894 120.200 0.038 0.000 2.343 108 E HA 0.279 4.628 4.350 -0.000 0.000 0.286 108 E C -0.517 176.223 176.600 0.234 0.000 0.915 108 E CA -0.597 55.886 56.400 0.137 0.000 0.784 108 E CB 1.239 30.995 29.700 0.094 0.000 1.251 108 E HN 0.474 nan 8.360 nan 0.000 0.407 109 F N 2.216 122.188 119.950 0.038 0.000 2.653 109 F HA 0.510 5.037 4.527 -0.000 0.000 0.304 109 F C 0.231 176.058 175.800 0.045 0.000 1.092 109 F CA -0.586 57.445 58.000 0.051 0.000 1.279 109 F CB 0.942 39.986 39.000 0.074 0.000 1.044 109 F HN 0.282 nan 8.300 nan 0.000 0.564 110 S N 2.366 118.063 115.700 -0.004 0.000 2.420 110 S HA 0.364 4.834 4.470 -0.000 0.000 0.313 110 S C -1.654 172.906 174.600 -0.067 0.000 1.079 110 S CA -1.466 56.629 58.200 -0.175 0.000 1.104 110 S CB 1.107 64.255 63.200 -0.087 0.000 0.969 110 S HN -0.015 nan 8.310 nan 0.000 0.471 111 P HA -0.055 nan 4.420 nan 0.000 0.217 111 P C 1.421 178.705 177.300 -0.027 0.000 1.150 111 P CA 0.513 63.589 63.100 -0.040 0.000 0.832 111 P CB 0.135 31.808 31.700 -0.045 0.000 0.787 112 R N -0.203 120.276 120.500 -0.036 0.000 2.261 112 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 112 R C 1.524 177.819 176.300 -0.007 0.000 1.141 112 R CA 1.558 57.646 56.100 -0.020 0.000 1.001 112 R CB -1.261 29.026 30.300 -0.023 0.000 0.866 112 R HN 0.089 nan 8.270 nan 0.000 0.468 113 V N -1.863 118.049 119.914 -0.004 0.000 3.151 113 V HA 0.008 4.128 4.120 -0.000 0.000 0.241 113 V C 1.770 177.869 176.094 0.007 0.000 1.173 113 V CA 0.721 63.027 62.300 0.010 0.000 1.154 113 V CB 0.576 32.414 31.823 0.026 0.000 0.898 113 V HN 0.085 nan 8.190 nan 0.000 0.473 114 V N 0.811 120.730 119.914 0.008 0.000 2.688 114 V HA -0.267 3.853 4.120 -0.000 0.000 0.256 114 V C 2.448 178.538 176.094 -0.006 0.000 1.084 114 V CA 2.276 64.578 62.300 0.003 0.000 1.103 114 V CB -1.004 30.826 31.823 0.012 0.000 0.688 114 V HN 0.506 nan 8.190 nan 0.000 0.480 115 R N 0.648 121.145 120.500 -0.005 0.000 2.094 115 R HA -0.252 4.087 4.340 -0.000 0.000 0.239 115 R C 2.205 178.500 176.300 -0.009 0.000 1.137 115 R CA 2.371 58.466 56.100 -0.007 0.000 0.943 115 R CB -0.162 30.135 30.300 -0.005 0.000 0.850 115 R HN 0.574 nan 8.270 nan 0.000 0.433 116 E N -0.307 119.889 120.200 -0.006 0.000 2.318 116 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 116 E C 1.630 178.220 176.600 -0.017 0.000 0.998 116 E CA 0.319 56.715 56.400 -0.005 0.000 0.859 116 E CB 0.082 29.786 29.700 0.007 0.000 0.812 116 E HN 0.208 nan 8.360 nan 0.000 0.492 117 L N 0.722 121.932 121.223 -0.023 0.000 2.056 117 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 117 L C 1.853 178.690 176.870 -0.054 0.000 1.078 117 L CA 1.440 56.254 54.840 -0.043 0.000 0.749 117 L CB -0.323 41.709 42.059 -0.043 0.000 0.901 117 L HN 0.190 nan 8.230 nan 0.000 0.433 118 L N -0.991 120.207 121.223 -0.042 0.000 2.010 118 L HA -0.353 3.986 4.340 -0.000 0.000 0.219 118 L C 2.593 179.426 176.870 -0.062 0.000 1.077 118 L CA 2.097 56.908 54.840 -0.049 0.000 0.773 118 L CB -0.544 41.494 42.059 -0.034 0.000 0.892 118 L HN 0.356 nan 8.230 nan 0.000 0.436 119 L N -1.285 119.908 121.223 -0.051 0.000 2.079 119 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 119 L C 2.364 179.189 176.870 -0.076 0.000 1.081 119 L CA 1.041 55.847 54.840 -0.056 0.000 0.752 119 L CB -0.397 41.642 42.059 -0.033 0.000 0.896 119 L HN 0.129 nan 8.230 nan 0.000 0.433 120 V N -0.456 119.414 119.914 -0.073 0.000 2.358 120 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 120 V C 2.541 178.558 176.094 -0.129 0.000 1.047 120 V CA 1.771 64.016 62.300 -0.092 0.000 1.035 120 V CB -0.776 30.996 31.823 -0.085 0.000 0.658 120 V HN 0.477 nan 8.190 nan 0.000 0.452 121 A N -1.270 121.471 122.820 -0.131 0.000 2.123 121 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 121 A C 2.147 179.627 177.584 -0.174 0.000 1.152 121 A CA 0.897 52.834 52.037 -0.167 0.000 0.728 121 A CB -0.279 18.627 19.000 -0.157 0.000 0.814 121 A HN 0.591 nan 8.150 nan 0.000 0.464 122 Q N -0.514 119.201 119.800 -0.141 0.000 2.020 122 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 122 Q C 1.953 177.853 176.000 -0.166 0.000 0.982 122 Q CA 1.077 56.796 55.803 -0.140 0.000 0.838 122 Q CB -0.168 28.501 28.738 -0.115 0.000 0.899 122 Q HN 0.352 nan 8.270 nan 0.000 0.423 123 R N 0.634 121.027 120.500 -0.179 0.000 2.341 123 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 123 R C 0.127 176.311 176.300 -0.195 0.000 1.082 123 R CA 0.660 56.634 56.100 -0.210 0.000 1.017 123 R CB 0.068 30.223 30.300 -0.242 0.000 0.860 123 R HN 0.157 nan 8.270 nan 0.000 0.473 124 R N 0.021 120.403 120.500 -0.197 0.000 2.407 124 R HA 0.214 4.554 4.340 -0.000 0.000 0.298 124 R C -1.999 174.141 176.300 -0.266 0.000 1.166 124 R CA -1.648 54.327 56.100 -0.208 0.000 1.006 124 R CB 1.577 31.757 30.300 -0.200 0.000 1.145 124 R HN -0.154 nan 8.270 nan 0.000 0.538 125 P HA -0.144 nan 4.420 nan 0.000 0.221 125 P C 0.316 177.366 177.300 -0.417 0.000 1.145 125 P CA 1.240 64.161 63.100 -0.298 0.000 0.795 125 P CB 0.239 31.832 31.700 -0.179 0.000 0.775 126 N N -0.865 117.647 118.700 -0.313 0.000 2.289 126 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 126 N C 0.303 175.564 175.510 -0.415 0.000 1.016 126 N CA 0.459 53.349 53.050 -0.267 0.000 0.872 126 N CB -0.199 38.186 38.487 -0.169 0.000 0.973 126 N HN 0.179 nan 8.380 nan 0.000 0.433 127 I N 0.579 120.825 120.570 -0.539 0.000 2.354 127 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 127 I C -1.135 174.615 176.117 -0.612 0.000 0.989 127 I CA -0.568 60.474 61.300 -0.430 0.000 1.188 127 I CB 1.149 38.986 38.000 -0.271 0.000 1.342 127 I HN -0.142 nan 8.210 nan 0.000 0.457 128 F N 7.122 126.952 119.950 -0.200 0.000 2.359 128 F HA 0.363 4.889 4.527 -0.000 0.000 0.370 128 F C -2.035 173.738 175.800 -0.045 0.000 1.077 128 F CA -2.423 55.508 58.000 -0.115 0.000 1.136 128 F CB 0.575 39.499 39.000 -0.126 0.000 1.387 128 F HN 0.229 nan 8.300 nan 0.000 0.468 129 P HA 0.171 nan 4.420 nan 0.000 0.269 129 P C -0.762 176.571 177.300 0.054 0.000 1.209 129 P CA 0.032 63.145 63.100 0.021 0.000 0.776 129 P CB 1.562 33.253 31.700 -0.016 0.000 0.876 130 L N 2.715 123.949 121.223 0.018 0.000 2.491 130 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 130 L C 0.234 177.113 176.870 0.015 0.000 0.971 130 L CA -0.613 54.232 54.840 0.009 0.000 0.857 130 L CB 2.040 44.061 42.059 -0.063 0.000 1.226 130 L HN 0.265 nan 8.230 nan 0.000 0.408 131 L N 4.108 125.360 121.223 0.049 0.000 2.395 131 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 131 L C 0.124 177.067 176.870 0.121 0.000 1.223 131 L CA 0.230 55.116 54.840 0.077 0.000 1.093 131 L CB -0.008 42.087 42.059 0.061 0.000 1.349 131 L HN 0.771 nan 8.230 nan 0.000 0.427 132 A N 2.824 125.733 122.820 0.148 0.000 2.587 132 A HA 0.416 4.736 4.320 -0.000 0.000 0.293 132 A C -1.521 176.232 177.584 0.282 0.000 1.087 132 A CA -0.755 51.422 52.037 0.233 0.000 0.692 132 A CB 1.401 20.575 19.000 0.290 0.000 1.291 132 A HN 0.416 nan 8.150 nan 0.000 0.407 133 D N 1.577 122.188 120.400 0.352 0.000 2.316 133 D HA 0.453 5.093 4.640 -0.000 0.000 0.245 133 D C 1.187 177.609 176.300 0.204 0.000 1.171 133 D CA 0.440 54.586 54.000 0.243 0.000 0.856 133 D CB 1.580 42.587 40.800 0.345 0.000 1.090 133 D HN 0.593 nan 8.370 nan 0.000 0.476 134 A N 4.970 127.826 122.820 0.060 0.000 2.178 134 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 134 A C 2.000 179.617 177.584 0.055 0.000 1.157 134 A CA 0.908 53.035 52.037 0.150 0.000 0.689 134 A CB -0.192 18.827 19.000 0.033 0.000 0.787 134 A HN 0.651 nan 8.150 nan 0.000 0.465 135 R N -1.773 118.631 120.500 -0.160 0.000 2.189 135 R HA 0.034 4.373 4.340 -0.000 0.000 0.218 135 R C -0.565 175.465 176.300 -0.451 0.000 1.074 135 R CA 0.600 56.473 56.100 -0.379 0.000 0.991 135 R CB -0.058 29.841 30.300 -0.667 0.000 0.883 135 R HN 0.560 nan 8.270 nan 0.000 0.457 136 F N 1.061 121.057 119.950 0.077 0.000 2.366 136 F HA 0.295 4.822 4.527 -0.000 0.000 0.357 136 F C -1.570 174.089 175.800 -0.235 0.000 1.107 136 F CA -2.454 55.543 58.000 -0.005 0.000 1.208 136 F CB 1.583 40.593 39.000 0.016 0.000 1.464 136 F HN -0.173 nan 8.300 nan 0.000 0.501 137 P HA -0.180 nan 4.420 nan 0.000 0.225 137 P C 1.031 177.811 177.300 -0.866 0.000 1.148 137 P CA 1.143 63.645 63.100 -0.998 0.000 0.779 137 P CB 0.321 31.409 31.700 -1.020 0.000 0.780 138 Q N 0.672 120.168 119.800 -0.507 0.000 2.135 138 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 138 Q C 2.181 178.089 176.000 -0.155 0.000 0.981 138 Q CA 2.198 57.858 55.803 -0.238 0.000 0.856 138 Q CB -1.133 27.564 28.738 -0.068 0.000 0.902 138 Q HN 0.395 nan 8.270 nan 0.000 0.425 139 S N -0.890 114.732 115.700 -0.129 0.000 2.650 139 S HA -0.023 4.447 4.470 -0.000 0.000 0.219 139 S C 0.741 175.399 174.600 0.097 0.000 0.960 139 S CA 0.316 58.521 58.200 0.008 0.000 0.925 139 S CB -0.246 63.020 63.200 0.108 0.000 0.775 139 S HN 0.627 nan 8.310 nan 0.000 0.525 140 Y N -2.002 118.309 120.300 0.017 0.000 2.729 140 Y HA 0.513 5.062 4.550 -0.000 0.000 0.266 140 Y C 1.269 177.127 175.900 -0.070 0.000 1.064 140 Y CA -1.110 56.968 58.100 -0.037 0.000 1.251 140 Y CB -0.153 38.263 38.460 -0.075 0.000 1.379 140 Y HN 0.032 nan 8.280 nan 0.000 0.569 141 K N 1.442 121.788 120.400 -0.091 0.000 2.148 141 K HA -0.222 4.098 4.320 -0.000 0.000 0.213 141 K C 1.189 177.829 176.600 0.067 0.000 1.050 141 K CA 2.272 58.618 56.287 0.099 0.000 0.932 141 K CB -0.247 32.285 32.500 0.053 0.000 0.717 141 K HN 0.384 nan 8.250 nan 0.000 0.462 142 S N -0.520 115.200 115.700 0.032 0.000 2.593 142 S HA 0.036 4.505 4.470 -0.000 0.000 0.217 142 S C 1.111 175.714 174.600 0.005 0.000 0.966 142 S CA 0.353 58.568 58.200 0.025 0.000 0.914 142 S CB 0.656 63.873 63.200 0.029 0.000 0.776 142 S HN 0.144 nan 8.310 nan 0.000 0.523 143 V N 0.046 119.945 119.914 -0.024 0.000 3.371 143 V HA 0.201 4.321 4.120 -0.000 0.000 0.246 143 V C 0.831 176.805 176.094 -0.199 0.000 1.303 143 V CA 0.093 62.365 62.300 -0.048 0.000 1.156 143 V CB 0.225 32.059 31.823 0.019 0.000 0.929 143 V HN 0.437 nan 8.190 nan 0.000 0.459 144 V N 0.442 120.138 119.914 -0.363 0.000 3.262 144 V HA 0.676 4.796 4.120 -0.000 0.000 0.313 144 V C -0.130 175.674 176.094 -0.484 0.000 1.070 144 V CA -0.487 61.308 62.300 -0.841 0.000 1.049 144 V CB 1.528 32.712 31.823 -1.065 0.000 1.157 144 V HN 0.642 nan 8.190 nan 0.000 0.454 145 E N 0.990 120.887 120.200 -0.505 0.000 2.450 145 E HA 0.507 4.857 4.350 -0.000 0.000 0.248 145 E C -0.972 175.621 176.600 -0.012 0.000 0.930 145 E CA -1.228 55.094 56.400 -0.130 0.000 0.854 145 E CB 0.634 30.310 29.700 -0.040 0.000 1.355 145 E HN 0.625 nan 8.360 nan 0.000 0.402 146 N N -0.421 118.332 118.700 0.089 0.000 2.424 146 N HA 0.378 5.117 4.740 -0.000 0.000 0.257 146 N C -0.681 174.908 175.510 0.132 0.000 1.250 146 N CA -0.298 52.842 53.050 0.149 0.000 0.946 146 N CB 1.396 39.963 38.487 0.133 0.000 1.175 146 N HN 0.456 nan 8.380 nan 0.000 0.477 147 V N -2.412 117.597 119.914 0.159 0.000 3.130 147 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 147 V C 0.027 176.211 176.094 0.150 0.000 1.158 147 V CA -0.740 61.657 62.300 0.162 0.000 1.029 147 V CB 2.303 34.237 31.823 0.185 0.000 1.057 147 V HN 0.465 nan 8.190 nan 0.000 0.436 148 D N 0.655 121.139 120.400 0.141 0.000 2.201 148 D HA 0.134 4.774 4.640 -0.000 0.000 0.209 148 D C 0.479 176.862 176.300 0.138 0.000 0.961 148 D CA 1.304 55.380 54.000 0.127 0.000 0.861 148 D CB 0.831 41.696 40.800 0.109 0.000 0.997 148 D HN 0.398 nan 8.370 nan 0.000 0.486 149 V N 1.904 121.908 119.914 0.149 0.000 2.540 149 V HA 0.270 4.390 4.120 -0.000 0.000 0.302 149 V C -0.228 175.966 176.094 0.167 0.000 1.035 149 V CA -0.701 61.693 62.300 0.156 0.000 0.873 149 V CB 2.984 34.900 31.823 0.155 0.000 0.992 149 V HN 0.066 nan 8.190 nan 0.000 0.428 150 L N 5.318 126.632 121.223 0.151 0.000 2.297 150 L HA 0.468 4.808 4.340 -0.000 0.000 0.277 150 L C -1.249 175.666 176.870 0.075 0.000 1.040 150 L CA -0.533 54.385 54.840 0.129 0.000 0.867 150 L CB 0.526 42.655 42.059 0.117 0.000 1.244 150 L HN 0.774 nan 8.230 nan 0.000 0.433 151 Y N 4.472 124.723 120.300 -0.082 0.000 2.383 151 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 151 Y C -0.622 175.101 175.900 -0.295 0.000 0.986 151 Y CA -0.350 57.608 58.100 -0.237 0.000 1.175 151 Y CB 1.148 39.351 38.460 -0.427 0.000 1.152 151 Y HN 0.210 nan 8.280 nan 0.000 0.511 152 V N 6.516 126.105 119.914 -0.541 0.000 2.349 152 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 152 V C -0.947 174.936 176.094 -0.351 0.000 1.014 152 V CA -0.665 61.451 62.300 -0.307 0.000 0.826 152 V CB 1.321 33.033 31.823 -0.184 0.000 1.009 152 V HN 0.696 nan 8.190 nan 0.000 0.431 153 D N 5.424 125.728 120.400 -0.160 0.000 2.441 153 D HA 0.419 5.059 4.640 -0.000 0.000 0.287 153 D C -0.509 175.831 176.300 0.066 0.000 1.198 153 D CA -0.176 53.810 54.000 -0.024 0.000 0.894 153 D CB 0.595 41.469 40.800 0.122 0.000 1.070 153 D HN 0.566 nan 8.370 nan 0.000 0.499 154 I N -0.977 119.600 120.570 0.012 0.000 2.433 154 I HA 0.755 4.925 4.170 -0.000 0.000 0.292 154 I C 0.039 176.159 176.117 0.004 0.000 1.001 154 I CA -1.467 59.842 61.300 0.015 0.000 1.119 154 I CB 2.181 40.159 38.000 -0.037 0.000 1.289 154 I HN 0.092 nan 8.210 nan 0.000 0.438 155 A N 6.073 128.914 122.820 0.035 0.000 2.437 155 A HA 0.575 4.895 4.320 -0.000 0.000 0.303 155 A C -0.141 177.445 177.584 0.002 0.000 1.324 155 A CA -0.097 51.961 52.037 0.035 0.000 0.983 155 A CB -0.018 19.031 19.000 0.081 0.000 1.142 155 A HN 0.729 nan 8.150 nan 0.000 0.541 156 Q N 2.699 122.483 119.800 -0.027 0.000 2.403 156 Q HA 0.225 4.565 4.340 -0.000 0.000 0.267 156 Q C -2.437 173.533 176.000 -0.049 0.000 0.991 156 Q CA -1.333 54.441 55.803 -0.047 0.000 0.906 156 Q CB 2.358 31.041 28.738 -0.092 0.000 1.422 156 Q HN 0.408 nan 8.270 nan 0.000 0.400 157 P HA -0.149 nan 4.420 nan 0.000 0.216 157 P C 0.384 177.651 177.300 -0.056 0.000 1.150 157 P CA 1.499 64.572 63.100 -0.044 0.000 0.837 157 P CB 0.266 31.945 31.700 -0.035 0.000 0.786 158 D N 0.034 120.394 120.400 -0.066 0.000 2.561 158 D HA -0.038 4.602 4.640 -0.000 0.000 0.232 158 D C 1.497 177.746 176.300 -0.084 0.000 1.198 158 D CA -0.184 53.770 54.000 -0.075 0.000 0.826 158 D CB -0.606 40.142 40.800 -0.086 0.000 0.992 158 D HN 0.320 nan 8.370 nan 0.000 0.490 159 Q N -0.098 119.654 119.800 -0.080 0.000 2.135 159 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 159 Q C 1.111 177.058 176.000 -0.087 0.000 0.981 159 Q CA 1.620 57.373 55.803 -0.083 0.000 0.856 159 Q CB -0.803 27.889 28.738 -0.076 0.000 0.902 159 Q HN 0.059 nan 8.270 nan 0.000 0.425 160 T N 1.323 115.824 114.554 -0.088 0.000 2.737 160 T HA -0.130 4.219 4.350 -0.000 0.000 0.265 160 T C 0.929 175.572 174.700 -0.095 0.000 1.038 160 T CA 1.516 63.553 62.100 -0.105 0.000 1.144 160 T CB -0.414 68.396 68.868 -0.097 0.000 0.866 160 T HN 0.443 nan 8.240 nan 0.000 0.434 161 D N 1.234 121.590 120.400 -0.073 0.000 2.092 161 D HA -0.070 4.570 4.640 -0.000 0.000 0.193 161 D C 1.968 178.251 176.300 -0.028 0.000 0.994 161 D CA 0.939 54.907 54.000 -0.055 0.000 0.828 161 D CB -0.424 40.330 40.800 -0.076 0.000 0.963 161 D HN 0.321 nan 8.370 nan 0.000 0.450 162 I N 1.160 121.700 120.570 -0.051 0.000 2.145 162 I HA -0.360 3.810 4.170 -0.000 0.000 0.244 162 I C 2.489 178.637 176.117 0.051 0.000 1.075 162 I CA 1.364 62.658 61.300 -0.010 0.000 1.332 162 I CB -0.427 37.535 38.000 -0.063 0.000 1.033 162 I HN 0.021 nan 8.210 nan 0.000 0.410 163 A N 0.977 123.788 122.820 -0.014 0.000 1.883 163 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 163 A C 2.308 179.887 177.584 -0.008 0.000 1.186 163 A CA 1.784 53.802 52.037 -0.031 0.000 0.624 163 A CB -0.931 17.996 19.000 -0.122 0.000 0.822 163 A HN 0.424 nan 8.150 nan 0.000 0.444 164 I N -2.245 118.309 120.570 -0.027 0.000 2.226 164 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 164 I C 2.462 178.675 176.117 0.159 0.000 1.100 164 I CA 1.645 62.970 61.300 0.041 0.000 1.374 164 I CB -0.443 37.593 38.000 0.060 0.000 1.057 164 I HN 0.463 nan 8.210 nan 0.000 0.413 165 Y N 2.053 122.377 120.300 0.039 0.000 2.097 165 Y HA -0.275 4.274 4.550 -0.000 0.000 0.282 165 Y C 2.485 178.493 175.900 0.180 0.000 1.152 165 Y CA 1.592 59.752 58.100 0.101 0.000 1.136 165 Y CB -0.588 37.911 38.460 0.065 0.000 0.975 165 Y HN 0.193 nan 8.280 nan 0.000 0.498 166 N N -0.028 118.780 118.700 0.181 0.000 2.205 166 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 166 N C 1.888 177.478 175.510 0.133 0.000 1.015 166 N CA 1.142 54.300 53.050 0.181 0.000 0.862 166 N CB -0.285 38.370 38.487 0.280 0.000 0.986 166 N HN 0.463 nan 8.380 nan 0.000 0.429 167 A N 2.563 125.414 122.820 0.052 0.000 1.858 167 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 167 A C 2.039 179.461 177.584 -0.271 0.000 1.190 167 A CA 1.760 53.741 52.037 -0.093 0.000 0.617 167 A CB -0.498 18.468 19.000 -0.057 0.000 0.827 167 A HN 0.469 nan 8.150 nan 0.000 0.443 168 K N -1.811 118.441 120.400 -0.246 0.000 2.442 168 K HA -0.038 4.281 4.320 -0.000 0.000 0.198 168 K C 1.465 177.846 176.600 -0.365 0.000 1.044 168 K CA 1.329 57.486 56.287 -0.216 0.000 0.948 168 K CB -0.392 32.041 32.500 -0.113 0.000 0.762 168 K HN 0.395 nan 8.250 nan 0.000 0.472 169 F N 0.429 120.079 119.950 -0.500 0.000 2.123 169 F HA 0.089 4.616 4.527 -0.000 0.000 0.289 169 F C 1.551 176.910 175.800 -0.734 0.000 1.099 169 F CA 1.151 58.631 58.000 -0.867 0.000 1.234 169 F CB 0.027 38.055 39.000 -1.619 0.000 1.034 169 F HN -0.120 nan 8.300 nan 0.000 0.479 170 F N -1.753 118.277 119.950 0.133 0.000 2.724 170 F HA 0.247 4.773 4.527 -0.000 0.000 0.306 170 F C 0.475 176.311 175.800 0.059 0.000 1.100 170 F CA -0.205 57.843 58.000 0.081 0.000 1.255 170 F CB 0.465 39.513 39.000 0.080 0.000 1.072 170 F HN -0.287 nan 8.300 nan 0.000 0.589 171 L N 3.027 124.343 121.223 0.155 0.000 2.283 171 L HA 0.254 4.594 4.340 -0.000 0.000 0.287 171 L C 0.187 177.163 176.870 0.176 0.000 1.073 171 L CA -0.117 54.802 54.840 0.132 0.000 0.822 171 L CB 0.622 42.699 42.059 0.029 0.000 1.186 171 L HN 0.094 nan 8.230 nan 0.000 0.436 172 K N 2.569 123.070 120.400 0.169 0.000 2.559 172 K HA 0.030 4.350 4.320 -0.000 0.000 0.279 172 K C -0.310 176.399 176.600 0.182 0.000 0.967 172 K CA -0.266 56.109 56.287 0.146 0.000 1.000 172 K CB 0.634 33.201 32.500 0.111 0.000 0.890 172 K HN 0.384 nan 8.250 nan 0.000 0.501 173 V N 3.986 123.961 119.914 0.102 0.000 2.655 173 V HA -0.083 4.037 4.120 -0.000 0.000 0.300 173 V C 1.150 177.245 176.094 0.002 0.000 1.044 173 V CA 0.397 62.695 62.300 -0.004 0.000 1.095 173 V CB 0.367 32.130 31.823 -0.100 0.000 0.952 173 V HN 0.986 nan 8.190 nan 0.000 0.485 174 N N 1.734 120.418 118.700 -0.027 0.000 2.878 174 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 174 N C 0.697 176.244 175.510 0.062 0.000 1.021 174 N CA 0.571 53.624 53.050 0.006 0.000 0.873 174 N CB -0.417 38.067 38.487 -0.005 0.000 1.128 174 N HN 0.899 nan 8.380 nan 0.000 0.571 175 G N 0.013 108.880 108.800 0.112 0.000 2.562 175 G HA2 0.436 4.396 3.960 -0.000 0.000 0.275 175 G HA3 0.436 4.396 3.960 -0.000 0.000 0.275 175 G C -0.467 174.528 174.900 0.158 0.000 1.196 175 G CA -0.061 45.120 45.100 0.136 0.000 0.908 175 G HN 0.154 nan 8.290 nan 0.000 0.524 176 D N -0.584 119.908 120.400 0.154 0.000 2.252 176 D HA 0.496 5.136 4.640 -0.000 0.000 0.245 176 D C -0.188 176.217 176.300 0.175 0.000 1.009 176 D CA -0.264 53.833 54.000 0.162 0.000 0.870 176 D CB 2.145 43.020 40.800 0.125 0.000 1.251 176 D HN 0.287 nan 8.370 nan 0.000 0.460 177 M N 2.395 122.105 119.600 0.182 0.000 2.134 177 M HA 0.392 4.871 4.480 -0.000 0.000 0.310 177 M C -1.834 174.481 176.300 0.025 0.000 0.966 177 M CA -0.664 54.704 55.300 0.113 0.000 0.922 177 M CB 0.833 33.511 32.600 0.131 0.000 1.537 177 M HN 0.244 nan 8.290 nan 0.000 0.424 178 L N 6.227 127.432 121.223 -0.029 0.000 2.259 178 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 178 L C -0.920 175.756 176.870 -0.323 0.000 1.051 178 L CA -0.267 54.496 54.840 -0.129 0.000 0.824 178 L CB 1.145 43.184 42.059 -0.034 0.000 1.206 178 L HN 0.659 nan 8.230 nan 0.000 0.429 179 L N 4.929 126.001 121.223 -0.252 0.000 2.298 179 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 179 L C -0.590 176.141 176.870 -0.231 0.000 1.013 179 L CA -0.681 54.001 54.840 -0.262 0.000 0.824 179 L CB 1.796 43.730 42.059 -0.209 0.000 1.221 179 L HN 0.245 nan 8.230 nan 0.000 0.418 180 V N 6.602 126.366 119.914 -0.250 0.000 2.427 180 V HA 0.199 4.319 4.120 -0.000 0.000 0.268 180 V C 0.550 176.592 176.094 -0.087 0.000 1.046 180 V CA -0.061 62.159 62.300 -0.133 0.000 0.970 180 V CB 1.156 32.934 31.823 -0.076 0.000 1.001 180 V HN 0.541 nan 8.190 nan 0.000 0.476 181 I N 6.423 126.950 120.570 -0.072 0.000 2.291 181 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 181 I C 0.423 176.473 176.117 -0.112 0.000 1.050 181 I CA -0.296 60.976 61.300 -0.047 0.000 1.245 181 I CB 0.593 38.618 38.000 0.043 0.000 1.405 181 I HN 0.530 nan 8.210 nan 0.000 0.478 182 K N 6.139 126.416 120.400 -0.206 0.000 2.244 182 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 182 K C 0.973 177.434 176.600 -0.230 0.000 1.103 182 K CA -0.250 55.766 56.287 -0.453 0.000 0.966 182 K CB 1.382 33.693 32.500 -0.314 0.000 1.429 182 K HN 0.729 nan 8.250 nan 0.000 0.434 183 A N 3.318 126.040 122.820 -0.163 0.000 1.892 183 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 183 A C 1.888 179.409 177.584 -0.105 0.000 1.188 183 A CA 1.346 53.308 52.037 -0.126 0.000 0.631 183 A CB -0.137 18.763 19.000 -0.167 0.000 0.822 183 A HN 0.554 nan 8.150 nan 0.000 0.447 184 R N 0.195 120.645 120.500 -0.084 0.000 2.316 184 R HA 0.003 4.343 4.340 -0.000 0.000 0.202 184 R C 1.271 177.554 176.300 -0.027 0.000 1.029 184 R CA 1.170 57.247 56.100 -0.038 0.000 1.018 184 R CB -0.311 29.991 30.300 0.003 0.000 0.888 184 R HN 0.670 nan 8.270 nan 0.000 0.471 185 S N -0.862 114.813 115.700 -0.041 0.000 2.559 185 S HA 0.215 4.685 4.470 -0.000 0.000 0.226 185 S C 1.624 176.203 174.600 -0.035 0.000 1.000 185 S CA -0.325 57.862 58.200 -0.022 0.000 0.948 185 S CB 0.205 63.405 63.200 -0.001 0.000 0.870 185 S HN 0.085 nan 8.310 nan 0.000 0.497 186 I N 1.254 121.792 120.570 -0.053 0.000 2.628 186 I HA 0.215 4.385 4.170 -0.000 0.000 0.255 186 I C 0.026 176.115 176.117 -0.048 0.000 1.119 186 I CA 0.669 61.937 61.300 -0.053 0.000 1.448 186 I CB 0.422 38.383 38.000 -0.064 0.000 1.133 186 I HN 0.166 nan 8.210 nan 0.000 0.438 187 D N -0.576 119.792 120.400 -0.053 0.000 2.614 187 D HA 0.098 4.738 4.640 -0.000 0.000 0.203 187 D C 0.527 176.798 176.300 -0.048 0.000 1.312 187 D CA -0.087 53.886 54.000 -0.046 0.000 0.889 187 D CB 1.731 42.500 40.800 -0.051 0.000 1.615 187 D HN -0.050 nan 8.370 nan 0.000 0.567 188 V N 1.485 121.380 119.914 -0.032 0.000 2.970 188 V HA -0.017 4.102 4.120 -0.000 0.000 0.260 188 V C 1.732 177.808 176.094 -0.030 0.000 1.100 188 V CA 1.587 63.871 62.300 -0.026 0.000 1.122 188 V CB -0.698 31.118 31.823 -0.011 0.000 0.721 188 V HN 0.482 nan 8.190 nan 0.000 0.483 189 T N -0.563 113.971 114.554 -0.032 0.000 2.852 189 T HA 0.071 4.421 4.350 -0.000 0.000 0.256 189 T C 0.995 175.670 174.700 -0.042 0.000 1.038 189 T CA 0.607 62.689 62.100 -0.031 0.000 1.141 189 T CB -0.056 68.796 68.868 -0.026 0.000 0.869 189 T HN 0.489 nan 8.240 nan 0.000 0.439 190 K N 2.155 122.523 120.400 -0.054 0.000 2.336 190 K HA 0.053 4.373 4.320 -0.000 0.000 0.262 190 K C -0.030 176.516 176.600 -0.091 0.000 0.992 190 K CA -0.149 56.096 56.287 -0.070 0.000 0.927 190 K CB 0.273 32.725 32.500 -0.080 0.000 0.956 190 K HN 0.132 nan 8.250 nan 0.000 0.495 191 D N 1.646 121.985 120.400 -0.101 0.000 2.348 191 D HA 0.041 4.681 4.640 -0.000 0.000 0.253 191 D C -1.783 174.386 176.300 -0.218 0.000 1.161 191 D CA -1.925 52.001 54.000 -0.123 0.000 0.876 191 D CB 1.266 42.007 40.800 -0.098 0.000 1.160 191 D HN 0.152 nan 8.370 nan 0.000 0.459 192 P HA -0.160 nan 4.420 nan 0.000 0.217 192 P C 1.035 177.760 177.300 -0.958 0.000 1.148 192 P CA 1.402 64.186 63.100 -0.527 0.000 0.834 192 P CB 0.347 31.855 31.700 -0.321 0.000 0.783 193 K N -0.694 119.405 120.400 -0.503 0.000 2.228 193 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 193 K C 1.952 178.427 176.600 -0.208 0.000 1.051 193 K CA 0.815 56.915 56.287 -0.311 0.000 0.960 193 K CB -0.048 32.419 32.500 -0.055 0.000 0.743 193 K HN 0.050 nan 8.250 nan 0.000 0.458 194 E N 0.483 120.563 120.200 -0.200 0.000 2.072 194 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 194 E C 2.017 178.538 176.600 -0.133 0.000 0.985 194 E CA 1.016 57.343 56.400 -0.122 0.000 0.801 194 E CB -0.144 29.497 29.700 -0.099 0.000 0.750 194 E HN 0.355 nan 8.360 nan 0.000 0.452 195 I N 0.835 121.269 120.570 -0.227 0.000 2.163 195 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 195 I C 2.365 178.437 176.117 -0.075 0.000 1.085 195 I CA 1.237 62.428 61.300 -0.181 0.000 1.347 195 I CB -0.436 37.420 38.000 -0.239 0.000 1.044 195 I HN 0.032 nan 8.210 nan 0.000 0.408 196 Y N 0.862 121.136 120.300 -0.042 0.000 2.207 196 Y HA -0.280 4.270 4.550 -0.000 0.000 0.287 196 Y C 2.538 178.418 175.900 -0.034 0.000 1.156 196 Y CA 1.203 59.279 58.100 -0.041 0.000 1.182 196 Y CB -1.047 37.394 38.460 -0.033 0.000 0.979 196 Y HN 0.143 nan 8.280 nan 0.000 0.521 197 K N 0.083 120.548 120.400 0.109 0.000 2.062 197 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 197 K C 2.193 178.810 176.600 0.029 0.000 1.051 197 K CA 1.765 58.087 56.287 0.058 0.000 0.941 197 K CB -0.188 32.331 32.500 0.032 0.000 0.719 197 K HN 0.437 nan 8.250 nan 0.000 0.440 198 T N -1.198 113.361 114.554 0.009 0.000 2.896 198 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 198 T C 1.489 176.187 174.700 -0.003 0.000 1.050 198 T CA 0.671 62.769 62.100 -0.003 0.000 1.140 198 T CB -0.118 68.739 68.868 -0.020 0.000 0.877 198 T HN 0.115 nan 8.240 nan 0.000 0.457 199 E N 1.153 121.353 120.200 0.001 0.000 2.152 199 E HA 0.016 4.365 4.350 -0.000 0.000 0.192 199 E C 2.485 179.074 176.600 -0.019 0.000 0.983 199 E CA 0.644 57.036 56.400 -0.013 0.000 0.818 199 E CB -0.610 29.084 29.700 -0.010 0.000 0.758 199 E HN 0.446 nan 8.360 nan 0.000 0.467 200 V N 1.622 121.538 119.914 0.003 0.000 2.427 200 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 200 V C 2.138 178.238 176.094 0.010 0.000 1.051 200 V CA 1.613 63.913 62.300 -0.000 0.000 1.048 200 V CB -0.457 31.375 31.823 0.016 0.000 0.666 200 V HN 0.231 nan 8.190 nan 0.000 0.456 201 E N -0.038 120.171 120.200 0.014 0.000 2.110 201 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 201 E C 2.290 178.903 176.600 0.023 0.000 0.988 201 E CA 1.144 57.557 56.400 0.021 0.000 0.804 201 E CB -0.134 29.575 29.700 0.015 0.000 0.745 201 E HN 0.562 nan 8.360 nan 0.000 0.458 202 K N 0.409 120.813 120.400 0.006 0.000 2.097 202 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 202 K C 2.141 178.756 176.600 0.024 0.000 1.049 202 K CA 0.902 57.193 56.287 0.006 0.000 0.933 202 K CB -0.060 32.427 32.500 -0.022 0.000 0.717 202 K HN 0.158 nan 8.250 nan 0.000 0.442 203 L N 0.661 121.881 121.223 -0.005 0.000 2.109 203 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 203 L C 2.115 179.108 176.870 0.205 0.000 1.086 203 L CA 1.232 56.078 54.840 0.009 0.000 0.760 203 L CB -0.313 41.676 42.059 -0.116 0.000 0.910 203 L HN 0.239 nan 8.230 nan 0.000 0.437 204 E N -0.073 120.204 120.200 0.128 0.000 2.107 204 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 204 E C 1.732 178.400 176.600 0.113 0.000 0.982 204 E CA 0.600 57.075 56.400 0.126 0.000 0.809 204 E CB 0.010 29.756 29.700 0.077 0.000 0.756 204 E HN 0.463 nan 8.360 nan 0.000 0.459 205 N N 0.766 119.521 118.700 0.093 0.000 2.396 205 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 205 N C 1.472 177.042 175.510 0.101 0.000 1.028 205 N CA 0.311 53.407 53.050 0.076 0.000 0.893 205 N CB 0.126 38.643 38.487 0.050 0.000 0.967 205 N HN -0.008 nan 8.380 nan 0.000 0.440 206 S N 1.814 117.610 115.700 0.161 0.000 2.184 206 S HA -0.002 4.467 4.470 -0.000 0.000 0.202 206 S C 0.331 175.046 174.600 0.192 0.000 1.373 206 S CA 0.160 58.495 58.200 0.224 0.000 1.117 206 S CB 0.043 63.479 63.200 0.394 0.000 0.715 206 S HN 0.437 nan 8.310 nan 0.000 0.427 207 N N 0.628 119.454 118.700 0.210 0.000 2.726 207 N HA 0.279 5.019 4.740 -0.000 0.000 0.253 207 N C -1.845 173.637 175.510 -0.046 0.000 1.530 207 N CA -0.303 52.779 53.050 0.054 0.000 0.772 207 N CB -0.646 37.796 38.487 -0.074 0.000 1.220 207 N HN 0.339 nan 8.380 nan 0.000 0.508 208 F N 0.306 120.321 119.950 0.108 0.000 2.450 208 F HA 0.384 4.911 4.527 -0.000 0.000 0.332 208 F C 0.808 176.643 175.800 0.058 0.000 1.093 208 F CA -0.805 57.264 58.000 0.114 0.000 1.003 208 F CB 2.317 41.387 39.000 0.116 0.000 1.151 208 F HN 0.162 nan 8.300 nan 0.000 0.474 209 E N 2.029 122.347 120.200 0.198 0.000 2.121 209 E HA 0.202 4.552 4.350 -0.000 0.000 0.255 209 E C -0.920 175.749 176.600 0.115 0.000 0.906 209 E CA -0.535 55.931 56.400 0.110 0.000 0.745 209 E CB 0.686 30.416 29.700 0.052 0.000 1.155 209 E HN 0.571 nan 8.360 nan 0.000 0.424 210 T N 4.759 119.375 114.554 0.103 0.000 2.800 210 T HA -0.013 4.336 4.350 -0.000 0.000 0.283 210 T C 1.246 175.977 174.700 0.051 0.000 0.999 210 T CA 0.486 62.629 62.100 0.072 0.000 1.176 210 T CB 0.371 69.268 68.868 0.049 0.000 0.973 210 T HN 0.504 nan 8.240 nan 0.000 0.519 211 I N 1.181 121.779 120.570 0.048 0.000 2.947 211 I HA 0.155 4.325 4.170 -0.000 0.000 0.263 211 I C 1.192 177.321 176.117 0.020 0.000 1.130 211 I CA 0.454 61.775 61.300 0.035 0.000 1.448 211 I CB 0.356 38.381 38.000 0.042 0.000 1.222 211 I HN 0.528 nan 8.210 nan 0.000 0.453 212 Q N 1.055 120.863 119.800 0.013 0.000 2.320 212 Q HA 0.506 4.846 4.340 -0.000 0.000 0.272 212 Q C -1.681 174.307 176.000 -0.020 0.000 1.023 212 Q CA -0.445 55.357 55.803 -0.003 0.000 0.855 212 Q CB 2.818 31.555 28.738 -0.003 0.000 1.367 212 Q HN 0.146 nan 8.270 nan 0.000 0.406 213 I N 4.749 125.299 120.570 -0.033 0.000 2.382 213 I HA 0.454 4.623 4.170 -0.000 0.000 0.286 213 I C -0.492 175.576 176.117 -0.082 0.000 1.002 213 I CA -0.581 60.681 61.300 -0.064 0.000 1.135 213 I CB 1.390 39.353 38.000 -0.061 0.000 1.288 213 I HN 0.472 nan 8.210 nan 0.000 0.448 214 I N 5.061 125.568 120.570 -0.105 0.000 2.493 214 I HA 0.302 4.471 4.170 -0.000 0.000 0.298 214 I C -0.146 175.878 176.117 -0.156 0.000 0.998 214 I CA -0.591 60.648 61.300 -0.101 0.000 1.137 214 I CB 2.075 40.033 38.000 -0.069 0.000 1.310 214 I HN 0.584 nan 8.210 nan 0.000 0.445 215 N N 4.966 123.589 118.700 -0.128 0.000 2.425 215 N HA 0.219 4.958 4.740 -0.000 0.000 0.268 215 N C 0.120 175.589 175.510 -0.068 0.000 0.991 215 N CA -0.577 52.390 53.050 -0.138 0.000 0.931 215 N CB 0.854 39.287 38.487 -0.090 0.000 1.130 215 N HN 0.499 nan 8.380 nan 0.000 0.493 216 L N 2.191 123.389 121.223 -0.041 0.000 2.693 216 L HA 0.116 4.456 4.340 -0.000 0.000 0.242 216 L C 0.510 177.373 176.870 -0.012 0.000 1.157 216 L CA 0.585 55.429 54.840 0.007 0.000 0.929 216 L CB -2.018 40.055 42.059 0.023 0.000 1.103 216 L HN 0.727 nan 8.230 nan 0.000 0.430 217 D N -0.275 120.094 120.400 -0.051 0.000 2.352 217 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 217 D C -1.114 175.006 176.300 -0.301 0.000 1.286 217 D CA -0.585 53.352 54.000 -0.105 0.000 0.923 217 D CB 0.727 41.492 40.800 -0.058 0.000 1.146 217 D HN -0.087 nan 8.370 nan 0.000 0.471 218 P HA -0.323 nan 4.420 nan 0.000 0.239 218 P C 0.604 177.705 177.300 -0.331 0.000 0.637 218 P CA 2.332 65.192 63.100 -0.399 0.000 1.135 218 P CB -0.801 30.426 31.700 -0.789 0.000 0.620 219 Y N -0.613 119.542 120.300 -0.242 0.000 2.200 219 Y HA 0.022 4.572 4.550 -0.000 0.000 0.290 219 Y C 0.770 176.574 175.900 -0.160 0.000 1.137 219 Y CA 1.376 59.240 58.100 -0.394 0.000 1.163 219 Y CB -0.687 37.468 38.460 -0.509 0.000 0.988 219 Y HN 0.105 nan 8.280 nan 0.000 0.518 220 D N -0.904 119.501 120.400 0.008 0.000 2.863 220 D HA 0.282 4.922 4.640 -0.000 0.000 0.245 220 D C -1.013 175.306 176.300 0.032 0.000 1.211 220 D CA -0.688 53.282 54.000 -0.049 0.000 0.888 220 D CB 1.431 42.089 40.800 -0.237 0.000 1.483 220 D HN -0.098 nan 8.370 nan 0.000 0.533 221 K N 1.721 122.168 120.400 0.077 0.000 2.218 221 K HA 0.193 4.512 4.320 -0.000 0.000 0.276 221 K C -0.366 176.385 176.600 0.253 0.000 1.022 221 K CA -0.457 55.908 56.287 0.130 0.000 0.946 221 K CB 0.614 33.173 32.500 0.099 0.000 1.000 221 K HN 0.446 nan 8.250 nan 0.000 0.468 222 D N 1.834 122.363 120.400 0.215 0.000 2.723 222 D HA -0.212 4.428 4.640 -0.000 0.000 0.236 222 D C -0.514 175.953 176.300 0.277 0.000 1.138 222 D CA 1.186 55.321 54.000 0.223 0.000 0.676 222 D CB -1.144 39.727 40.800 0.118 0.000 1.069 222 D HN 0.571 nan 8.370 nan 0.000 0.430 223 H N -1.045 118.128 119.070 0.170 0.000 2.747 223 H HA 0.746 5.302 4.556 -0.000 0.000 0.371 223 H C -0.137 175.138 175.328 -0.088 0.000 1.161 223 H CA -0.472 55.635 56.048 0.100 0.000 1.167 223 H CB 2.334 32.120 29.762 0.040 0.000 1.732 223 H HN 0.165 nan 8.280 nan 0.000 0.544 224 A N 2.470 125.195 122.820 -0.159 0.000 2.556 224 A HA 0.572 4.892 4.320 -0.000 0.000 0.294 224 A C -1.450 176.013 177.584 -0.202 0.000 1.091 224 A CA -0.626 51.171 52.037 -0.400 0.000 0.704 224 A CB 1.880 20.233 19.000 -1.077 0.000 1.300 224 A HN 0.607 nan 8.150 nan 0.000 0.406 225 I N 1.456 121.923 120.570 -0.172 0.000 2.509 225 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 225 I C -1.309 174.734 176.117 -0.124 0.000 1.020 225 I CA -0.901 60.322 61.300 -0.127 0.000 1.088 225 I CB 1.850 39.799 38.000 -0.086 0.000 1.267 225 I HN 0.400 nan 8.210 nan 0.000 0.430 226 V N 7.632 127.477 119.914 -0.116 0.000 2.435 226 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 226 V C -0.412 175.648 176.094 -0.057 0.000 1.030 226 V CA -0.686 61.564 62.300 -0.083 0.000 0.881 226 V CB 1.564 33.337 31.823 -0.083 0.000 0.983 226 V HN 0.530 nan 8.190 nan 0.000 0.445 227 L N 5.734 126.945 121.223 -0.020 0.000 2.287 227 L HA 0.870 5.210 4.340 -0.000 0.000 0.287 227 L C 0.038 176.938 176.870 0.049 0.000 1.022 227 L CA 0.629 55.479 54.840 0.017 0.000 0.814 227 L CB 1.545 43.620 42.059 0.025 0.000 1.217 227 L HN 0.857 nan 8.230 nan 0.000 0.420 228 S N 3.018 118.777 115.700 0.097 0.000 2.638 228 S HA 0.647 5.117 4.470 -0.000 0.000 0.274 228 S C -1.145 173.593 174.600 0.229 0.000 1.157 228 S CA -1.131 57.165 58.200 0.160 0.000 0.826 228 S CB 1.550 64.872 63.200 0.203 0.000 1.139 228 S HN 0.591 nan 8.310 nan 0.000 0.474 229 K N 0.891 121.416 120.400 0.208 0.000 2.274 229 K HA 0.362 4.681 4.320 -0.000 0.000 0.262 229 K C -1.618 175.032 176.600 0.084 0.000 0.961 229 K CA -0.597 55.784 56.287 0.156 0.000 0.833 229 K CB 1.396 33.941 32.500 0.074 0.000 1.102 229 K HN 0.668 nan 8.250 nan 0.000 0.436 230 Y N 3.338 123.542 120.300 -0.160 0.000 2.346 230 Y HA 0.103 4.653 4.550 -0.000 0.000 0.330 230 Y C -0.076 175.639 175.900 -0.308 0.000 1.178 230 Y CA 0.307 58.083 58.100 -0.539 0.000 1.331 230 Y CB 0.620 38.785 38.460 -0.492 0.000 1.253 230 Y HN 0.435 nan 8.280 nan 0.000 0.529 231 K N 0.000 119.878 120.400 -0.870 0.000 2.780 231 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 231 K CA 0.000 55.925 56.287 -0.603 0.000 0.838 231 K CB 0.000 32.280 32.500 -0.366 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543