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 3i1j_1_B DATA FIRST_RESID 2 DATA SEQUENCE FDYSAHPELL KGRVILVTGA ARGIGAAAAR AYAAHGASVV LLGRTEASLA DATA SEQUENCE EVSDQIKSAG QPQPLIIALN LENATAQQYR ELAARVEHEF GRLDGLLHNA DATA SEQUENCE SIIGPRTPLE QLPDEDFXQV XHVNVNATFX LTRALLPLLK RSEDASIAFT DATA SEQUENCE SSSVGRKGRA NWGAYGVSKF ATEGLXQTLA DELEGVTAVR ANSINPGATR DATA SEQUENCE TGXRAXAYXX XNPLNNPAPE DIXPVYLYLX GPDSTGINGQ ALNAQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.799 175.800 -0.002 0.000 0.967 2 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 2 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 3 D N 4.582 124.738 120.400 -0.407 0.000 2.473 3 D HA 0.375 5.013 4.640 -0.004 0.000 0.226 3 D C -1.884 174.399 176.300 -0.029 0.000 1.089 3 D CA 0.271 54.165 54.000 -0.176 0.000 0.883 3 D CB 0.434 41.100 40.800 -0.223 0.000 1.029 3 D HN 0.475 nan 8.370 nan 0.000 0.517 4 Y N 2.052 122.351 120.300 -0.001 0.000 2.376 4 Y HA 0.316 4.865 4.550 -0.002 0.000 0.321 4 Y C -1.541 174.398 175.900 0.065 0.000 1.189 4 Y CA -0.902 57.235 58.100 0.062 0.000 1.069 4 Y CB 1.276 39.862 38.460 0.210 0.000 1.292 4 Y HN 0.247 nan 8.280 nan 0.000 0.430 5 S N 4.699 120.124 115.700 -0.459 0.000 2.498 5 S HA 0.920 5.388 4.470 -0.004 0.000 0.317 5 S C -0.511 173.725 174.600 -0.606 0.000 1.090 5 S CA -0.362 57.617 58.200 -0.368 0.000 1.089 5 S CB 1.403 64.461 63.200 -0.237 0.000 0.997 5 S HN 1.072 nan 8.310 nan 0.000 0.470 6 A N 3.113 125.749 122.820 -0.307 0.000 2.331 6 A HA 0.546 4.864 4.320 -0.004 0.000 0.283 6 A C -0.138 177.440 177.584 -0.010 0.000 1.142 6 A CA -0.581 51.373 52.037 -0.138 0.000 0.812 6 A CB -0.262 18.718 19.000 -0.032 0.000 1.074 6 A HN 0.961 nan 8.150 nan 0.000 0.497 7 H N 3.088 122.216 119.070 0.095 0.000 2.815 7 H HA 0.173 4.727 4.556 -0.004 0.000 0.350 7 H C -1.312 174.130 175.328 0.191 0.000 1.080 7 H CA -0.656 55.456 56.048 0.106 0.000 1.433 7 H CB 0.486 30.285 29.762 0.062 0.000 1.432 7 H HN 0.472 nan 8.280 nan 0.000 0.592 8 P HA -0.159 nan 4.420 nan 0.000 0.223 8 P C 0.039 177.378 177.300 0.065 0.000 1.144 8 P CA 1.350 64.464 63.100 0.023 0.000 0.783 8 P CB 0.406 32.095 31.700 -0.018 0.000 0.771 9 E N -1.200 119.079 120.200 0.132 0.000 2.558 9 E HA 0.092 4.440 4.350 -0.004 0.000 0.205 9 E C 1.431 178.109 176.600 0.131 0.000 1.006 9 E CA -0.376 56.087 56.400 0.104 0.000 0.961 9 E CB -0.209 29.526 29.700 0.058 0.000 1.044 9 E HN 0.018 nan 8.360 nan 0.000 0.465 10 L N 0.400 121.750 121.223 0.212 0.000 2.051 10 L HA -0.194 4.144 4.340 -0.004 0.000 0.214 10 L C 1.399 178.340 176.870 0.118 0.000 1.076 10 L CA 1.957 56.914 54.840 0.195 0.000 0.758 10 L CB 0.009 42.226 42.059 0.264 0.000 0.890 10 L HN 0.210 nan 8.230 nan 0.000 0.433 11 L N -0.686 120.606 121.223 0.116 0.000 2.769 11 L HA 0.157 4.495 4.340 -0.004 0.000 0.240 11 L C 0.779 177.659 176.870 0.017 0.000 1.163 11 L CA -0.310 54.553 54.840 0.039 0.000 0.962 11 L CB -0.345 41.730 42.059 0.027 0.000 1.258 11 L HN 0.102 nan 8.230 nan 0.000 0.513 12 K N 1.248 121.670 120.400 0.035 0.000 2.489 12 K HA 0.106 4.424 4.320 -0.004 0.000 0.278 12 K C 1.162 177.762 176.600 -0.001 0.000 1.000 12 K CA 1.109 57.408 56.287 0.020 0.000 1.012 12 K CB 0.464 32.979 32.500 0.026 0.000 0.903 12 K HN 0.263 nan 8.250 nan 0.000 0.485 13 G N 3.433 112.230 108.800 -0.005 0.000 2.179 13 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.260 13 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.260 13 G C -0.044 174.832 174.900 -0.040 0.000 0.977 13 G CA 0.230 45.323 45.100 -0.011 0.000 0.641 13 G HN 0.649 nan 8.290 nan 0.000 0.533 14 R N -0.414 120.046 120.500 -0.067 0.000 2.474 14 R HA 0.598 4.936 4.340 -0.004 0.000 0.295 14 R C -0.402 175.789 176.300 -0.181 0.000 0.980 14 R CA -0.634 55.396 56.100 -0.118 0.000 0.934 14 R CB 2.140 32.362 30.300 -0.129 0.000 1.101 14 R HN 0.067 nan 8.270 nan 0.000 0.469 15 V N 5.370 125.134 119.914 -0.250 0.000 2.384 15 V HA 0.440 4.557 4.120 -0.004 0.000 0.287 15 V C -0.140 175.754 176.094 -0.332 0.000 1.020 15 V CA -0.505 61.549 62.300 -0.410 0.000 0.850 15 V CB 1.370 32.823 31.823 -0.617 0.000 0.987 15 V HN 0.610 nan 8.190 nan 0.000 0.436 16 I N 5.649 126.035 120.570 -0.307 0.000 2.466 16 I HA 0.480 4.648 4.170 -0.004 0.000 0.289 16 I C -0.671 175.346 176.117 -0.167 0.000 1.026 16 I CA -0.531 60.615 61.300 -0.256 0.000 1.078 16 I CB 2.192 39.984 38.000 -0.347 0.000 1.249 16 I HN 0.448 nan 8.210 nan 0.000 0.429 17 L N 7.434 128.569 121.223 -0.146 0.000 2.295 17 L HA 0.670 5.008 4.340 -0.004 0.000 0.285 17 L C -1.092 175.744 176.870 -0.057 0.000 1.035 17 L CA -0.554 54.234 54.840 -0.087 0.000 0.806 17 L CB 1.484 43.487 42.059 -0.093 0.000 1.214 17 L HN 0.333 nan 8.230 nan 0.000 0.426 18 V N 3.100 123.014 119.914 -0.000 0.000 2.448 18 V HA 0.445 4.563 4.120 -0.004 0.000 0.295 18 V C 0.239 176.341 176.094 0.013 0.000 1.025 18 V CA -0.519 61.796 62.300 0.025 0.000 0.859 18 V CB 1.785 33.650 31.823 0.070 0.000 0.988 18 V HN 0.862 nan 8.190 nan 0.000 0.431 19 T N 0.526 115.088 114.554 0.014 0.000 2.928 19 T HA 0.612 4.960 4.350 -0.004 0.000 0.284 19 T C 0.883 175.616 174.700 0.056 0.000 1.008 19 T CA 0.240 62.370 62.100 0.048 0.000 1.057 19 T CB 1.474 70.396 68.868 0.090 0.000 1.018 19 T HN 2.006 nan 8.240 nan 0.000 0.493 20 G N 0.755 109.589 108.800 0.057 0.000 2.295 20 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.287 20 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.287 20 G C 0.746 175.660 174.900 0.024 0.000 1.055 20 G CA 0.032 45.161 45.100 0.048 0.000 0.922 20 G HN 1.510 nan 8.290 nan 0.000 0.503 21 A N -0.943 121.887 122.820 0.018 0.000 2.218 21 A HA 0.656 4.974 4.320 -0.004 0.000 0.209 21 A C 2.532 180.114 177.584 -0.003 0.000 1.168 21 A CA 1.517 53.554 52.037 -0.000 0.000 0.804 21 A CB -0.260 18.745 19.000 0.007 0.000 0.834 21 A HN 1.772 nan 8.150 nan 0.000 0.482 22 A N 0.751 123.575 122.820 0.006 0.000 1.877 22 A HA 0.026 4.343 4.320 -0.004 0.000 0.216 22 A C 1.522 179.105 177.584 -0.003 0.000 1.186 22 A CA 1.370 53.410 52.037 0.005 0.000 0.620 22 A CB -0.142 18.865 19.000 0.012 0.000 0.822 22 A HN 0.681 nan 8.150 nan 0.000 0.443 23 R N -4.021 116.477 120.500 -0.004 0.000 2.885 23 R HA 0.579 4.916 4.340 -0.004 0.000 0.260 23 R C 0.747 177.037 176.300 -0.018 0.000 1.107 23 R CA -0.415 55.680 56.100 -0.009 0.000 0.978 23 R CB 0.001 30.300 30.300 -0.000 0.000 1.227 23 R HN 1.032 nan 8.270 nan 0.000 0.473 24 G N 0.830 109.617 108.800 -0.021 0.000 2.574 24 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.286 24 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.286 24 G C 0.796 175.659 174.900 -0.062 0.000 1.212 24 G CA 0.448 45.531 45.100 -0.027 0.000 0.979 24 G HN 0.622 nan 8.290 nan 0.000 0.557 25 I N 1.683 122.211 120.570 -0.068 0.000 2.226 25 I HA -0.060 4.108 4.170 -0.004 0.000 0.245 25 I C 3.136 179.135 176.117 -0.196 0.000 1.100 25 I CA 1.839 63.050 61.300 -0.148 0.000 1.374 25 I CB -0.841 37.093 38.000 -0.110 0.000 1.057 25 I HN 0.657 nan 8.210 nan 0.000 0.413 26 G N 0.681 109.419 108.800 -0.103 0.000 2.440 26 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.218 26 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.218 26 G C 1.860 176.693 174.900 -0.111 0.000 1.154 26 G CA 0.919 45.967 45.100 -0.088 0.000 0.767 26 G HN 0.500 nan 8.290 nan 0.000 0.552 27 A N 1.055 123.822 122.820 -0.089 0.000 1.902 27 A HA 0.298 4.616 4.320 -0.004 0.000 0.217 27 A C 2.801 180.314 177.584 -0.118 0.000 1.181 27 A CA 2.198 54.188 52.037 -0.078 0.000 0.623 27 A CB -0.709 18.260 19.000 -0.051 0.000 0.818 27 A HN 0.799 nan 8.150 nan 0.000 0.443 28 A N -0.280 122.443 122.820 -0.161 0.000 1.930 28 A HA 0.229 4.546 4.320 -0.004 0.000 0.217 28 A C 2.449 179.855 177.584 -0.296 0.000 1.175 28 A CA 1.851 53.771 52.037 -0.195 0.000 0.627 28 A CB -0.833 18.043 19.000 -0.207 0.000 0.815 28 A HN 0.957 nan 8.150 nan 0.000 0.443 29 A N -0.029 122.543 122.820 -0.414 0.000 1.873 29 A HA 0.217 4.535 4.320 -0.004 0.000 0.215 29 A C 2.513 179.757 177.584 -0.566 0.000 1.186 29 A CA 1.892 53.523 52.037 -0.677 0.000 0.616 29 A CB -1.053 17.560 19.000 -0.644 0.000 0.823 29 A HN 1.010 nan 8.150 nan 0.000 0.442 30 A N -0.040 122.640 122.820 -0.232 0.000 1.883 30 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 30 A C 2.278 179.844 177.584 -0.029 0.000 1.186 30 A CA 1.706 53.709 52.037 -0.056 0.000 0.624 30 A CB -0.498 18.490 19.000 -0.021 0.000 0.822 30 A HN 0.557 nan 8.150 nan 0.000 0.444 31 R N -0.798 119.662 120.500 -0.067 0.000 2.066 31 R HA -0.042 4.296 4.340 -0.004 0.000 0.232 31 R C 2.518 178.827 176.300 0.014 0.000 1.131 31 R CA 1.233 57.319 56.100 -0.023 0.000 0.955 31 R CB -0.467 29.811 30.300 -0.036 0.000 0.851 31 R HN 0.509 nan 8.270 nan 0.000 0.432 32 A N 0.391 123.189 122.820 -0.036 0.000 1.930 32 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 32 A C 1.725 179.473 177.584 0.273 0.000 1.175 32 A CA 1.056 53.147 52.037 0.090 0.000 0.627 32 A CB -0.499 18.475 19.000 -0.043 0.000 0.815 32 A HN 0.252 nan 8.150 nan 0.000 0.443 33 Y N -0.137 120.219 120.300 0.095 0.000 2.200 33 Y HA -0.041 4.507 4.550 -0.004 0.000 0.290 33 Y C 2.944 178.900 175.900 0.093 0.000 1.137 33 Y CA 0.247 58.395 58.100 0.080 0.000 1.163 33 Y CB -1.183 37.287 38.460 0.017 0.000 0.988 33 Y HN 0.327 nan 8.280 nan 0.000 0.518 34 A N 0.039 122.991 122.820 0.221 0.000 1.902 34 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 34 A C 2.467 180.110 177.584 0.099 0.000 1.181 34 A CA 1.737 53.849 52.037 0.126 0.000 0.623 34 A CB -1.126 17.922 19.000 0.080 0.000 0.818 34 A HN 0.351 nan 8.150 nan 0.000 0.443 35 A N -1.240 121.640 122.820 0.100 0.000 2.070 35 A HA -0.102 4.216 4.320 -0.004 0.000 0.220 35 A C 1.528 179.034 177.584 -0.129 0.000 1.159 35 A CA 1.631 53.663 52.037 -0.008 0.000 0.656 35 A CB -0.662 18.323 19.000 -0.026 0.000 0.800 35 A HN 0.670 nan 8.150 nan 0.000 0.453 36 H N -2.104 117.020 119.070 0.089 0.000 2.505 36 H HA 0.402 4.956 4.556 -0.003 0.000 0.286 36 H C 1.381 176.753 175.328 0.073 0.000 1.072 36 H CA 0.465 56.569 56.048 0.094 0.000 1.141 36 H CB 0.455 30.299 29.762 0.135 0.000 1.550 36 H HN 0.515 nan 8.280 nan 0.000 0.547 37 G N -0.164 108.706 108.800 0.116 0.000 2.213 37 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.226 37 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.226 37 G C 0.600 175.529 174.900 0.048 0.000 0.992 37 G CA -0.135 45.007 45.100 0.069 0.000 0.632 37 G HN 0.642 nan 8.290 nan 0.000 0.511 38 A N 0.531 123.384 122.820 0.055 0.000 2.425 38 A HA 0.675 4.992 4.320 -0.004 0.000 0.249 38 A C 0.770 178.349 177.584 -0.008 0.000 1.084 38 A CA 0.912 52.944 52.037 -0.009 0.000 0.781 38 A CB 0.438 19.411 19.000 -0.046 0.000 1.019 38 A HN 1.064 nan 8.150 nan 0.000 0.490 39 S N 0.651 116.309 115.700 -0.070 0.000 2.499 39 S HA 0.440 4.908 4.470 -0.004 0.000 0.275 39 S C 0.143 174.651 174.600 -0.153 0.000 1.257 39 S CA -0.365 57.791 58.200 -0.075 0.000 1.050 39 S CB 0.695 63.838 63.200 -0.094 0.000 0.937 39 S HN 1.236 nan 8.310 nan 0.000 0.490 40 V N 1.603 121.488 119.914 -0.048 0.000 2.581 40 V HA 0.801 4.919 4.120 -0.004 0.000 0.303 40 V C -0.478 175.610 176.094 -0.010 0.000 1.041 40 V CA -0.781 61.499 62.300 -0.033 0.000 0.907 40 V CB 1.572 33.427 31.823 0.053 0.000 0.994 40 V HN 0.486 nan 8.190 nan 0.000 0.442 41 V N 5.702 125.600 119.914 -0.027 0.000 2.384 41 V HA 0.493 4.611 4.120 -0.004 0.000 0.287 41 V C -0.103 176.007 176.094 0.028 0.000 1.020 41 V CA -0.433 61.881 62.300 0.024 0.000 0.850 41 V CB 1.329 33.159 31.823 0.010 0.000 0.987 41 V HN 0.817 nan 8.190 nan 0.000 0.436 42 L N 5.684 126.933 121.223 0.043 0.000 2.296 42 L HA 0.586 4.924 4.340 -0.004 0.000 0.286 42 L C -0.714 176.177 176.870 0.035 0.000 1.023 42 L CA -0.575 54.286 54.840 0.035 0.000 0.812 42 L CB 1.692 43.772 42.059 0.034 0.000 1.223 42 L HN 0.431 nan 8.230 nan 0.000 0.421 43 L N 2.531 123.773 121.223 0.032 0.000 2.329 43 L HA 0.939 5.277 4.340 -0.004 0.000 0.279 43 L C 0.098 176.989 176.870 0.037 0.000 1.014 43 L CA 0.216 55.078 54.840 0.037 0.000 0.814 43 L CB 1.837 43.925 42.059 0.048 0.000 1.257 43 L HN 0.667 nan 8.230 nan 0.000 0.424 44 G N 3.197 112.017 108.800 0.033 0.000 2.506 44 G HA2 0.266 4.224 3.960 -0.004 0.000 0.292 44 G HA3 0.266 4.224 3.960 -0.004 0.000 0.292 44 G C -0.154 174.761 174.900 0.026 0.000 1.425 44 G CA -0.679 44.440 45.100 0.031 0.000 0.788 44 G HN 0.498 nan 8.290 nan 0.000 0.490 45 R N -0.928 119.588 120.500 0.026 0.000 2.075 45 R HA 0.082 4.420 4.340 -0.004 0.000 0.232 45 R C 1.030 177.337 176.300 0.012 0.000 1.126 45 R CA 1.627 57.739 56.100 0.021 0.000 0.963 45 R CB -0.402 29.912 30.300 0.024 0.000 0.858 45 R HN 0.642 nan 8.270 nan 0.000 0.435 46 T N -2.444 112.118 114.554 0.013 0.000 2.906 46 T HA 0.284 4.632 4.350 -0.004 0.000 0.295 46 T C 0.392 175.098 174.700 0.010 0.000 1.061 46 T CA -0.954 61.151 62.100 0.009 0.000 1.000 46 T CB 2.807 71.680 68.868 0.008 0.000 1.103 46 T HN -0.016 nan 8.240 nan 0.000 0.486 47 E N 1.035 121.240 120.200 0.009 0.000 2.097 47 E HA -0.164 4.184 4.350 -0.004 0.000 0.196 47 E C 2.426 179.032 176.600 0.010 0.000 1.000 47 E CA 1.565 57.971 56.400 0.010 0.000 0.804 47 E CB -0.431 29.274 29.700 0.008 0.000 0.740 47 E HN 0.800 nan 8.360 nan 0.000 0.454 48 A N 1.331 124.155 122.820 0.008 0.000 1.903 48 A HA -0.299 4.019 4.320 -0.004 0.000 0.219 48 A C 2.348 179.937 177.584 0.008 0.000 1.191 48 A CA 2.420 54.461 52.037 0.007 0.000 0.638 48 A CB -0.937 18.067 19.000 0.006 0.000 0.823 48 A HN 0.376 nan 8.150 nan 0.000 0.451 49 S N -0.283 115.423 115.700 0.010 0.000 2.419 49 S HA -0.024 4.444 4.470 -0.004 0.000 0.233 49 S C 1.521 176.127 174.600 0.010 0.000 1.016 49 S CA 1.452 59.658 58.200 0.010 0.000 0.974 49 S CB -0.513 62.695 63.200 0.013 0.000 0.786 49 S HN 0.446 nan 8.310 nan 0.000 0.492 50 L N 0.714 121.944 121.223 0.012 0.000 2.592 50 L HA 0.356 4.693 4.340 -0.004 0.000 0.227 50 L C 2.660 179.537 176.870 0.011 0.000 1.127 50 L CA 0.389 55.237 54.840 0.012 0.000 0.884 50 L CB -0.452 41.617 42.059 0.017 0.000 1.065 50 L HN 0.385 nan 8.230 nan 0.000 0.457 51 A N 0.415 123.241 122.820 0.010 0.000 1.902 51 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 51 A C 2.260 179.848 177.584 0.007 0.000 1.181 51 A CA 1.787 53.830 52.037 0.009 0.000 0.623 51 A CB -0.260 18.744 19.000 0.008 0.000 0.818 51 A HN 0.453 nan 8.150 nan 0.000 0.443 52 E N -0.534 119.669 120.200 0.005 0.000 2.028 52 E HA -0.131 4.217 4.350 -0.004 0.000 0.191 52 E C 1.943 178.544 176.600 0.002 0.000 0.988 52 E CA 1.300 57.701 56.400 0.003 0.000 0.799 52 E CB -0.200 29.501 29.700 0.001 0.000 0.755 52 E HN 0.271 nan 8.360 nan 0.000 0.447 53 V N 0.395 120.310 119.914 0.001 0.000 2.392 53 V HA -0.253 3.865 4.120 -0.004 0.000 0.249 53 V C 2.346 178.443 176.094 0.005 0.000 1.059 53 V CA 2.444 64.743 62.300 -0.001 0.000 1.051 53 V CB -0.320 31.499 31.823 -0.005 0.000 0.658 53 V HN 0.388 nan 8.190 nan 0.000 0.455 54 S N -0.658 115.048 115.700 0.010 0.000 2.368 54 S HA -0.213 4.255 4.470 -0.004 0.000 0.224 54 S C 1.753 176.361 174.600 0.014 0.000 1.029 54 S CA 1.846 60.056 58.200 0.016 0.000 0.988 54 S CB -0.550 62.662 63.200 0.019 0.000 0.838 54 S HN 0.748 nan 8.310 nan 0.000 0.462 55 D N 1.004 121.410 120.400 0.010 0.000 2.144 55 D HA -0.070 4.567 4.640 -0.004 0.000 0.199 55 D C 2.243 178.547 176.300 0.006 0.000 0.984 55 D CA 1.041 55.046 54.000 0.008 0.000 0.834 55 D CB -0.405 40.398 40.800 0.006 0.000 0.955 55 D HN 0.588 nan 8.370 nan 0.000 0.465 56 Q N -0.062 119.741 119.800 0.004 0.000 2.050 56 Q HA -0.055 4.283 4.340 -0.004 0.000 0.202 56 Q C 2.425 178.428 176.000 0.005 0.000 0.980 56 Q CA 0.798 56.603 55.803 0.002 0.000 0.840 56 Q CB 0.010 28.747 28.738 -0.003 0.000 0.898 56 Q HN 0.337 nan 8.270 nan 0.000 0.424 57 I N 0.621 121.197 120.570 0.009 0.000 2.361 57 I HA -0.284 3.884 4.170 -0.004 0.000 0.251 57 I C 2.029 178.156 176.117 0.016 0.000 1.133 57 I CA 1.202 62.511 61.300 0.015 0.000 1.413 57 I CB -0.205 37.809 38.000 0.024 0.000 1.073 57 I HN 0.167 nan 8.210 nan 0.000 0.424 58 K N 0.361 120.770 120.400 0.015 0.000 2.062 58 K HA -0.053 4.265 4.320 -0.004 0.000 0.205 58 K C 2.318 178.924 176.600 0.010 0.000 1.051 58 K CA 1.271 57.566 56.287 0.015 0.000 0.941 58 K CB -0.122 32.387 32.500 0.015 0.000 0.719 58 K HN 0.115 nan 8.250 nan 0.000 0.440 59 S N 1.212 116.916 115.700 0.007 0.000 2.383 59 S HA -0.168 4.300 4.470 -0.004 0.000 0.229 59 S C 2.052 176.654 174.600 0.002 0.000 1.030 59 S CA 1.356 59.558 58.200 0.004 0.000 1.002 59 S CB -0.220 62.981 63.200 0.002 0.000 0.829 59 S HN 0.433 nan 8.310 nan 0.000 0.467 60 A N 0.151 122.972 122.820 0.002 0.000 2.172 60 A HA 0.371 4.689 4.320 -0.004 0.000 0.216 60 A C 1.742 179.326 177.584 -0.000 0.000 1.154 60 A CA 1.291 53.327 52.037 -0.001 0.000 0.701 60 A CB -0.719 18.280 19.000 -0.002 0.000 0.789 60 A HN 0.958 nan 8.150 nan 0.000 0.465 61 G N -2.261 106.542 108.800 0.005 0.000 2.184 61 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.206 61 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.206 61 G C -0.058 174.849 174.900 0.012 0.000 0.995 61 G CA 0.131 45.235 45.100 0.006 0.000 0.651 61 G HN 0.555 nan 8.290 nan 0.000 0.511 62 Q N 1.380 121.190 119.800 0.017 0.000 2.230 62 Q HA 0.563 4.901 4.340 -0.004 0.000 0.248 62 Q C -1.977 174.041 176.000 0.031 0.000 0.915 62 Q CA -1.681 54.138 55.803 0.026 0.000 0.900 62 Q CB 1.499 30.257 28.738 0.033 0.000 1.229 62 Q HN 0.274 nan 8.270 nan 0.000 0.439 63 P HA -0.101 nan 4.420 nan 0.000 0.269 63 P C -0.789 176.540 177.300 0.048 0.000 1.215 63 P CA -0.306 62.819 63.100 0.041 0.000 0.780 63 P CB 0.574 32.303 31.700 0.049 0.000 0.898 64 Q N 4.044 123.869 119.800 0.041 0.000 2.520 64 Q HA 0.002 4.340 4.340 -0.004 0.000 0.320 64 Q C -1.878 174.161 176.000 0.064 0.000 1.104 64 Q CA -0.550 55.279 55.803 0.043 0.000 1.062 64 Q CB -0.799 27.959 28.738 0.033 0.000 1.005 64 Q HN 0.298 nan 8.270 nan 0.000 0.390 65 P HA -0.070 nan 4.420 nan 0.000 0.269 65 P C -0.805 176.554 177.300 0.099 0.000 1.217 65 P CA -0.378 62.773 63.100 0.086 0.000 0.783 65 P CB 0.521 32.258 31.700 0.063 0.000 0.898 66 L N 2.582 123.893 121.223 0.147 0.000 2.418 66 L HA 0.174 4.511 4.340 -0.004 0.000 0.274 66 L C -0.258 176.668 176.870 0.094 0.000 1.135 66 L CA 0.081 55.007 54.840 0.145 0.000 0.870 66 L CB -0.499 41.715 42.059 0.258 0.000 1.154 66 L HN 0.150 nan 8.230 nan 0.000 0.462 67 I N 6.619 127.229 120.570 0.066 0.000 2.354 67 I HA 0.409 4.577 4.170 -0.004 0.000 0.292 67 I C -0.271 175.870 176.117 0.041 0.000 0.989 67 I CA 0.071 61.399 61.300 0.047 0.000 1.188 67 I CB 1.174 39.194 38.000 0.034 0.000 1.342 67 I HN 0.416 nan 8.210 nan 0.000 0.457 68 I N 5.852 126.444 120.570 0.037 0.000 2.466 68 I HA 0.664 4.832 4.170 -0.004 0.000 0.289 68 I C -0.209 175.917 176.117 0.014 0.000 1.026 68 I CA -0.810 60.505 61.300 0.025 0.000 1.078 68 I CB 1.897 39.915 38.000 0.031 0.000 1.249 68 I HN 0.570 nan 8.210 nan 0.000 0.429 69 A N 6.915 129.736 122.820 0.002 0.000 2.292 69 A HA 0.895 5.213 4.320 -0.004 0.000 0.319 69 A C -1.078 176.493 177.584 -0.022 0.000 1.206 69 A CA -0.392 51.643 52.037 -0.003 0.000 0.835 69 A CB 1.118 20.117 19.000 -0.003 0.000 1.164 69 A HN 0.639 nan 8.150 nan 0.000 0.505 70 L N 2.120 123.332 121.223 -0.019 0.000 2.513 70 L HA 0.405 4.743 4.340 -0.004 0.000 0.261 70 L C -0.979 175.883 176.870 -0.013 0.000 0.945 70 L CA -0.345 54.466 54.840 -0.048 0.000 0.848 70 L CB 2.223 44.234 42.059 -0.080 0.000 1.334 70 L HN 0.702 nan 8.230 nan 0.000 0.407 71 N N 4.435 123.126 118.700 -0.015 0.000 2.521 71 N HA 0.255 4.993 4.740 -0.004 0.000 0.236 71 N C 0.844 176.388 175.510 0.056 0.000 1.067 71 N CA -0.072 52.992 53.050 0.023 0.000 0.939 71 N CB 0.610 39.108 38.487 0.018 0.000 1.201 71 N HN 0.759 nan 8.380 nan 0.000 0.511 72 L N 1.692 122.976 121.223 0.100 0.000 2.187 72 L HA -0.151 4.187 4.340 -0.004 0.000 0.213 72 L C 2.059 179.077 176.870 0.248 0.000 1.100 72 L CA 1.140 56.092 54.840 0.186 0.000 0.765 72 L CB -0.103 42.061 42.059 0.175 0.000 0.904 72 L HN 0.650 nan 8.230 nan 0.000 0.437 73 E N 0.059 120.369 120.200 0.184 0.000 2.285 73 E HA -0.174 4.174 4.350 -0.004 0.000 0.194 73 E C 1.389 178.061 176.600 0.120 0.000 0.997 73 E CA 1.015 57.529 56.400 0.191 0.000 0.845 73 E CB 0.230 29.995 29.700 0.109 0.000 0.782 73 E HN 0.451 nan 8.360 nan 0.000 0.491 74 N N -0.116 118.647 118.700 0.105 0.000 2.397 74 N HA 0.199 4.937 4.740 -0.004 0.000 0.190 74 N C -0.413 175.146 175.510 0.082 0.000 1.099 74 N CA 0.480 53.561 53.050 0.052 0.000 0.876 74 N CB 0.861 39.362 38.487 0.023 0.000 1.143 74 N HN 0.173 nan 8.380 nan 0.000 0.468 75 A N 0.839 123.719 122.820 0.099 0.000 2.540 75 A HA 0.318 4.636 4.320 -0.004 0.000 0.239 75 A C 0.704 178.360 177.584 0.120 0.000 1.061 75 A CA 0.133 52.159 52.037 -0.019 0.000 0.758 75 A CB -0.280 18.544 19.000 -0.294 0.000 0.991 75 A HN 0.332 nan 8.150 nan 0.000 0.502 76 T N -0.666 113.915 114.554 0.046 0.000 2.912 76 T HA 0.578 4.926 4.350 -0.004 0.000 0.280 76 T C 1.342 176.181 174.700 0.232 0.000 0.989 76 T CA -0.122 62.066 62.100 0.145 0.000 0.995 76 T CB 1.380 70.294 68.868 0.077 0.000 1.077 76 T HN 1.244 nan 8.240 nan 0.000 0.531 77 A N 0.437 123.413 122.820 0.260 0.000 1.917 77 A HA -0.155 4.163 4.320 -0.004 0.000 0.219 77 A C 2.366 180.070 177.584 0.200 0.000 1.182 77 A CA 2.196 54.398 52.037 0.275 0.000 0.633 77 A CB -1.306 17.794 19.000 0.167 0.000 0.819 77 A HN 0.885 nan 8.150 nan 0.000 0.448 78 Q N -0.347 119.521 119.800 0.113 0.000 2.096 78 Q HA -0.234 4.104 4.340 -0.004 0.000 0.204 78 Q C 2.085 178.102 176.000 0.029 0.000 0.982 78 Q CA 2.396 58.236 55.803 0.061 0.000 0.850 78 Q CB -0.457 28.304 28.738 0.038 0.000 0.901 78 Q HN 0.735 nan 8.270 nan 0.000 0.422 79 Q N -1.448 118.337 119.800 -0.024 0.000 2.124 79 Q HA -0.162 4.176 4.340 -0.004 0.000 0.202 79 Q C 1.723 177.628 176.000 -0.158 0.000 0.977 79 Q CA 1.836 57.559 55.803 -0.132 0.000 0.850 79 Q CB -0.170 28.419 28.738 -0.248 0.000 0.901 79 Q HN 0.570 nan 8.270 nan 0.000 0.429 80 Y N -0.346 119.964 120.300 0.017 0.000 2.242 80 Y HA -0.144 4.405 4.550 -0.002 0.000 0.291 80 Y C 2.294 178.193 175.900 -0.001 0.000 1.137 80 Y CA 0.946 59.049 58.100 0.005 0.000 1.181 80 Y CB 0.010 38.466 38.460 -0.007 0.000 0.989 80 Y HN -0.001 nan 8.280 nan 0.000 0.527 81 R N 0.447 121.032 120.500 0.141 0.000 2.091 81 R HA -0.210 4.128 4.340 -0.004 0.000 0.238 81 R C 2.339 178.667 176.300 0.046 0.000 1.136 81 R CA 1.784 57.930 56.100 0.077 0.000 0.959 81 R CB -0.436 29.900 30.300 0.060 0.000 0.856 81 R HN 0.537 nan 8.270 nan 0.000 0.437 82 E N 1.392 121.607 120.200 0.025 0.000 2.077 82 E HA -0.233 4.114 4.350 -0.004 0.000 0.193 82 E C 2.075 178.681 176.600 0.009 0.000 0.989 82 E CA 1.196 57.598 56.400 0.003 0.000 0.800 82 E CB -0.331 29.358 29.700 -0.019 0.000 0.746 82 E HN 0.380 nan 8.360 nan 0.000 0.452 83 L N 0.766 121.997 121.223 0.014 0.000 2.012 83 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 83 L C 2.668 179.571 176.870 0.055 0.000 1.073 83 L CA 1.884 56.742 54.840 0.030 0.000 0.748 83 L CB -0.446 41.633 42.059 0.034 0.000 0.891 83 L HN 0.263 nan 8.230 nan 0.000 0.431 84 A N -0.134 122.723 122.820 0.063 0.000 1.902 84 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 84 A C 2.435 180.056 177.584 0.061 0.000 1.181 84 A CA 1.723 53.795 52.037 0.059 0.000 0.623 84 A CB -1.015 18.014 19.000 0.049 0.000 0.818 84 A HN 0.611 nan 8.150 nan 0.000 0.443 85 A N -0.412 122.437 122.820 0.050 0.000 1.972 85 A HA -0.125 4.192 4.320 -0.004 0.000 0.219 85 A C 2.157 179.782 177.584 0.068 0.000 1.169 85 A CA 1.979 54.046 52.037 0.050 0.000 0.635 85 A CB -0.417 18.596 19.000 0.022 0.000 0.810 85 A HN 0.494 nan 8.150 nan 0.000 0.446 86 R N -0.240 120.293 120.500 0.055 0.000 2.081 86 R HA -0.085 4.253 4.340 -0.004 0.000 0.235 86 R C 1.807 178.180 176.300 0.121 0.000 1.131 86 R CA 2.029 58.172 56.100 0.071 0.000 0.960 86 R CB -0.807 29.522 30.300 0.047 0.000 0.856 86 R HN 0.253 nan 8.270 nan 0.000 0.436 87 V N 0.721 120.720 119.914 0.141 0.000 2.358 87 V HA -0.192 3.925 4.120 -0.004 0.000 0.246 87 V C 2.262 178.486 176.094 0.217 0.000 1.047 87 V CA 2.134 64.573 62.300 0.232 0.000 1.035 87 V CB -0.559 31.370 31.823 0.178 0.000 0.658 87 V HN 0.502 nan 8.190 nan 0.000 0.452 88 E N -0.186 120.097 120.200 0.138 0.000 2.051 88 E HA -0.296 4.052 4.350 -0.004 0.000 0.192 88 E C 2.319 178.972 176.600 0.087 0.000 0.991 88 E CA 1.669 58.133 56.400 0.107 0.000 0.799 88 E CB -0.373 29.376 29.700 0.082 0.000 0.748 88 E HN 0.721 nan 8.360 nan 0.000 0.449 89 H N -0.289 118.777 119.070 -0.006 0.000 2.387 89 H HA -0.093 4.461 4.556 -0.004 0.000 0.299 89 H C 1.473 176.731 175.328 -0.116 0.000 1.099 89 H CA 1.600 57.620 56.048 -0.047 0.000 1.315 89 H CB 0.465 30.201 29.762 -0.044 0.000 1.380 89 H HN 0.229 nan 8.280 nan 0.000 0.513 90 E N -0.601 119.499 120.200 -0.166 0.000 2.190 90 E HA -0.026 4.322 4.350 -0.004 0.000 0.191 90 E C 1.207 177.378 176.600 -0.715 0.000 0.978 90 E CA 0.586 56.662 56.400 -0.539 0.000 0.839 90 E CB 0.129 29.356 29.700 -0.788 0.000 0.787 90 E HN 0.501 nan 8.360 nan 0.000 0.473 91 F N -1.364 118.568 119.950 -0.029 0.000 2.856 91 F HA 0.268 4.793 4.527 -0.003 0.000 0.338 91 F C 1.611 177.392 175.800 -0.031 0.000 1.005 91 F CA 0.237 58.219 58.000 -0.029 0.000 1.155 91 F CB 0.691 39.679 39.000 -0.020 0.000 1.010 91 F HN 0.072 nan 8.300 nan 0.000 0.587 92 G N 1.844 110.718 108.800 0.122 0.000 2.205 92 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.269 92 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.269 92 G C 0.387 175.328 174.900 0.069 0.000 0.977 92 G CA 0.842 45.982 45.100 0.067 0.000 0.652 92 G HN 0.545 nan 8.290 nan 0.000 0.539 93 R N -1.641 118.919 120.500 0.100 0.000 2.710 93 R HA 0.781 5.119 4.340 -0.004 0.000 0.270 93 R C -2.203 174.105 176.300 0.012 0.000 1.021 93 R CA -1.168 54.957 56.100 0.041 0.000 0.889 93 R CB 1.261 31.573 30.300 0.019 0.000 1.243 93 R HN 0.568 nan 8.270 nan 0.000 0.464 94 L N 1.903 123.104 121.223 -0.037 0.000 2.409 94 L HA 0.444 4.782 4.340 -0.004 0.000 0.272 94 L C -0.579 176.225 176.870 -0.110 0.000 0.980 94 L CA -0.108 54.675 54.840 -0.093 0.000 0.826 94 L CB 2.235 44.247 42.059 -0.078 0.000 1.268 94 L HN 0.835 nan 8.230 nan 0.000 0.407 95 D N 3.041 123.351 120.400 -0.150 0.000 2.423 95 D HA 0.263 4.901 4.640 -0.004 0.000 0.208 95 D C 0.400 176.594 176.300 -0.177 0.000 1.068 95 D CA 0.514 54.426 54.000 -0.146 0.000 0.860 95 D CB 1.465 42.178 40.800 -0.145 0.000 0.992 95 D HN 0.610 nan 8.370 nan 0.000 0.504 96 G N 0.713 109.388 108.800 -0.209 0.000 2.667 96 G HA2 0.574 4.532 3.960 -0.004 0.000 0.298 96 G HA3 0.574 4.532 3.960 -0.004 0.000 0.298 96 G C -1.717 173.044 174.900 -0.232 0.000 1.377 96 G CA -0.417 44.539 45.100 -0.240 0.000 0.964 96 G HN 0.045 nan 8.290 nan 0.000 0.493 97 L N 2.343 123.416 121.223 -0.250 0.000 2.491 97 L HA 0.526 4.863 4.340 -0.004 0.000 0.267 97 L C -1.572 175.090 176.870 -0.346 0.000 0.971 97 L CA -0.901 53.751 54.840 -0.313 0.000 0.857 97 L CB 1.803 43.634 42.059 -0.379 0.000 1.226 97 L HN 0.485 nan 8.230 nan 0.000 0.408 98 L N 4.794 125.870 121.223 -0.245 0.000 2.276 98 L HA 0.420 4.758 4.340 -0.004 0.000 0.286 98 L C -0.503 176.254 176.870 -0.188 0.000 1.024 98 L CA -0.081 54.678 54.840 -0.135 0.000 0.826 98 L CB 0.727 42.864 42.059 0.130 0.000 1.211 98 L HN 0.422 nan 8.230 nan 0.000 0.422 99 H N 4.340 123.337 119.070 -0.122 0.000 2.969 99 H HA 0.162 4.716 4.556 -0.004 0.000 0.269 99 H C 0.223 175.562 175.328 0.020 0.000 1.223 99 H CA 0.184 56.181 56.048 -0.085 0.000 1.400 99 H CB 0.601 30.251 29.762 -0.186 0.000 1.500 99 H HN 0.739 nan 8.280 nan 0.000 0.486 100 N N 2.228 121.018 118.700 0.151 0.000 2.463 100 N HA 0.044 4.782 4.740 -0.004 0.000 0.183 100 N C 0.385 175.977 175.510 0.137 0.000 1.064 100 N CA 0.044 53.180 53.050 0.145 0.000 0.879 100 N CB 0.531 39.084 38.487 0.109 0.000 1.148 100 N HN 0.463 nan 8.380 nan 0.000 0.451 101 A N 0.319 123.217 122.820 0.131 0.000 2.462 101 A HA 0.516 4.834 4.320 -0.004 0.000 0.243 101 A C 0.073 177.738 177.584 0.136 0.000 1.076 101 A CA 0.379 52.489 52.037 0.121 0.000 0.773 101 A CB -0.091 18.977 19.000 0.114 0.000 1.010 101 A HN 0.560 nan 8.150 nan 0.000 0.493 102 S N 0.856 116.640 115.700 0.140 0.000 2.611 102 S HA 0.584 5.052 4.470 -0.004 0.000 0.270 102 S C -0.748 173.950 174.600 0.163 0.000 1.131 102 S CA -0.265 58.033 58.200 0.164 0.000 0.826 102 S CB 0.035 63.361 63.200 0.210 0.000 1.095 102 S HN 1.701 nan 8.310 nan 0.000 0.461 103 I N -0.628 120.044 120.570 0.170 0.000 2.693 103 I HA 0.592 4.760 4.170 -0.004 0.000 0.303 103 I C 0.462 176.688 176.117 0.182 0.000 1.025 103 I CA -1.419 59.959 61.300 0.131 0.000 1.086 103 I CB 1.367 39.425 38.000 0.097 0.000 1.268 103 I HN 0.731 nan 8.210 nan 0.000 0.440 104 I N 2.281 122.889 120.570 0.063 0.000 2.585 104 I HA 0.240 4.408 4.170 -0.004 0.000 0.254 104 I C 1.440 177.620 176.117 0.106 0.000 1.129 104 I CA 1.071 62.383 61.300 0.021 0.000 1.455 104 I CB -0.511 37.373 38.000 -0.194 0.000 1.111 104 I HN 1.050 nan 8.210 nan 0.000 0.433 105 G N 1.381 110.216 108.800 0.058 0.000 2.750 105 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.228 105 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.228 105 G C -2.558 172.352 174.900 0.017 0.000 1.367 105 G CA -1.018 44.112 45.100 0.049 0.000 0.871 105 G HN 0.125 nan 8.290 nan 0.000 0.560 106 P HA 0.283 nan 4.420 nan 0.000 0.268 106 P C -0.060 177.215 177.300 -0.042 0.000 1.205 106 P CA 0.010 63.100 63.100 -0.015 0.000 0.771 106 P CB 0.427 32.130 31.700 0.005 0.000 0.858 107 R N 2.151 122.580 120.500 -0.119 0.000 2.755 107 R HA 0.290 4.628 4.340 -0.004 0.000 0.268 107 R C 0.134 176.342 176.300 -0.153 0.000 1.295 107 R CA -0.000 55.973 56.100 -0.211 0.000 1.379 107 R CB -0.131 29.938 30.300 -0.386 0.000 1.170 107 R HN 0.581 nan 8.270 nan 0.000 0.584 108 T N -1.381 113.124 114.554 -0.080 0.000 2.906 108 T HA 0.546 4.894 4.350 -0.004 0.000 0.295 108 T C -2.849 171.838 174.700 -0.022 0.000 1.075 108 T CA -2.571 59.499 62.100 -0.051 0.000 1.005 108 T CB 2.601 71.456 68.868 -0.022 0.000 1.136 108 T HN 0.001 nan 8.240 nan 0.000 0.498 109 P HA 0.203 nan 4.420 nan 0.000 0.268 109 P C 1.158 178.473 177.300 0.024 0.000 1.208 109 P CA -0.396 62.708 63.100 0.007 0.000 0.777 109 P CB 0.393 32.093 31.700 -0.000 0.000 0.875 110 L N 1.019 122.264 121.223 0.037 0.000 2.081 110 L HA -0.234 4.104 4.340 -0.004 0.000 0.212 110 L C 2.365 179.239 176.870 0.006 0.000 1.080 110 L CA 1.769 56.632 54.840 0.038 0.000 0.754 110 L CB -0.733 41.343 42.059 0.029 0.000 0.893 110 L HN 0.512 nan 8.230 nan 0.000 0.433 111 E N 0.272 120.470 120.200 -0.003 0.000 2.130 111 E HA -0.275 4.073 4.350 -0.004 0.000 0.196 111 E C 1.928 178.523 176.600 -0.008 0.000 0.998 111 E CA 1.430 57.822 56.400 -0.013 0.000 0.806 111 E CB 0.077 29.770 29.700 -0.012 0.000 0.738 111 E HN 0.568 nan 8.360 nan 0.000 0.459 112 Q N -0.195 119.606 119.800 0.001 0.000 2.319 112 Q HA 0.108 4.446 4.340 -0.004 0.000 0.202 112 Q C -0.328 175.681 176.000 0.015 0.000 0.896 112 Q CA -0.390 55.415 55.803 0.003 0.000 0.942 112 Q CB 0.504 29.241 28.738 -0.002 0.000 1.083 112 Q HN 0.168 nan 8.270 nan 0.000 0.510 113 L N 2.261 123.502 121.223 0.030 0.000 2.315 113 L HA 0.329 4.667 4.340 -0.004 0.000 0.283 113 L C -2.499 174.408 176.870 0.060 0.000 1.089 113 L CA -1.999 52.878 54.840 0.061 0.000 0.833 113 L CB 0.500 42.628 42.059 0.114 0.000 1.170 113 L HN -0.187 nan 8.230 nan 0.000 0.442 114 P HA 0.054 nan 4.420 nan 0.000 0.266 114 P C -0.069 177.279 177.300 0.081 0.000 1.195 114 P CA -0.045 63.086 63.100 0.052 0.000 0.768 114 P CB 0.561 32.289 31.700 0.047 0.000 0.838 115 D N 2.107 122.539 120.400 0.054 0.000 2.133 115 D HA -0.174 4.464 4.640 -0.004 0.000 0.195 115 D C 1.369 177.745 176.300 0.126 0.000 0.997 115 D CA 1.599 55.641 54.000 0.070 0.000 0.840 115 D CB -0.167 40.649 40.800 0.027 0.000 0.947 115 D HN 0.498 nan 8.370 nan 0.000 0.452 116 E N 0.666 120.919 120.200 0.089 0.000 2.150 116 E HA -0.104 4.244 4.350 -0.004 0.000 0.193 116 E C 1.670 178.331 176.600 0.102 0.000 0.985 116 E CA 0.757 57.208 56.400 0.084 0.000 0.814 116 E CB -0.060 29.671 29.700 0.051 0.000 0.752 116 E HN 0.279 nan 8.360 nan 0.000 0.466 117 D N -0.104 120.361 120.400 0.109 0.000 2.117 117 D HA -0.100 4.538 4.640 -0.004 0.000 0.198 117 D C 0.820 177.202 176.300 0.137 0.000 0.982 117 D CA 0.438 54.502 54.000 0.106 0.000 0.828 117 D CB -0.254 40.602 40.800 0.093 0.000 0.967 117 D HN 0.092 nan 8.370 nan 0.000 0.464 124 V N 2.552 122.536 119.914 0.116 0.000 2.358 124 V HA -0.177 3.941 4.120 -0.004 0.000 0.246 124 V C 1.893 178.002 176.094 0.026 0.000 1.047 124 V CA 2.260 64.617 62.300 0.095 0.000 1.035 124 V CB -0.412 31.488 31.823 0.129 0.000 0.658 124 V HN 0.369 nan 8.190 nan 0.000 0.452 125 N N -0.692 118.013 118.700 0.008 0.000 2.395 125 N HA -0.008 4.730 4.740 -0.004 0.000 0.175 125 N C 1.381 176.863 175.510 -0.046 0.000 1.029 125 N CA 0.999 54.048 53.050 -0.002 0.000 0.897 125 N CB 0.326 38.811 38.487 -0.004 0.000 0.991 125 N HN 0.386 nan 8.380 nan 0.000 0.441 126 V N 0.198 120.067 119.914 -0.075 0.000 2.840 126 V HA 0.117 4.235 4.120 -0.004 0.000 0.234 126 V C 1.527 177.570 176.094 -0.085 0.000 1.159 126 V CA 0.402 62.654 62.300 -0.079 0.000 1.194 126 V CB -0.408 31.366 31.823 -0.082 0.000 0.971 126 V HN 0.050 nan 8.190 nan 0.000 0.494 127 N N 1.666 120.272 118.700 -0.157 0.000 2.043 127 N HA -0.122 4.615 4.740 -0.004 0.000 0.193 127 N C 1.865 177.244 175.510 -0.218 0.000 1.037 127 N CA 1.939 54.870 53.050 -0.198 0.000 0.851 127 N CB -0.670 37.567 38.487 -0.416 0.000 1.027 127 N HN 0.473 nan 8.380 nan 0.000 0.422 128 A N 0.341 122.975 122.820 -0.310 0.000 1.908 128 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 128 A C 2.352 179.812 177.584 -0.207 0.000 1.181 128 A CA 2.153 54.079 52.037 -0.185 0.000 0.627 128 A CB -1.185 17.822 19.000 0.012 0.000 0.818 128 A HN 0.352 nan 8.150 nan 0.000 0.445 129 T N -0.511 113.957 114.554 -0.143 0.000 2.684 129 T HA -0.046 4.302 4.350 -0.004 0.000 0.267 129 T C 0.910 175.496 174.700 -0.189 0.000 1.036 129 T CA 1.154 63.112 62.100 -0.235 0.000 1.148 129 T CB -0.470 68.252 68.868 -0.244 0.000 0.863 129 T HN 0.429 nan 8.240 nan 0.000 0.436 133 T N 0.650 115.124 114.554 -0.132 0.000 2.708 133 T HA -0.167 4.181 4.350 -0.004 0.000 0.266 133 T C 1.721 176.311 174.700 -0.184 0.000 1.037 133 T CA 1.988 64.048 62.100 -0.067 0.000 1.146 133 T CB -0.257 68.642 68.868 0.051 0.000 0.865 133 T HN 0.350 nan 8.240 nan 0.000 0.435 134 R N 1.244 121.497 120.500 -0.412 0.000 2.083 134 R HA -0.074 4.264 4.340 -0.004 0.000 0.237 134 R C 2.570 178.750 176.300 -0.199 0.000 1.137 134 R CA 1.610 57.477 56.100 -0.388 0.000 0.951 134 R CB -0.545 29.321 30.300 -0.723 0.000 0.851 134 R HN 0.354 nan 8.270 nan 0.000 0.434 135 A N 0.801 123.515 122.820 -0.176 0.000 1.933 135 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 135 A C 2.114 179.680 177.584 -0.031 0.000 1.175 135 A CA 1.248 53.251 52.037 -0.058 0.000 0.628 135 A CB -0.335 18.678 19.000 0.021 0.000 0.814 135 A HN 0.401 nan 8.150 nan 0.000 0.444 136 L N -0.978 120.218 121.223 -0.046 0.000 2.529 136 L HA 0.119 4.457 4.340 -0.004 0.000 0.223 136 L C 2.153 178.999 176.870 -0.039 0.000 1.113 136 L CA -0.034 54.785 54.840 -0.034 0.000 0.861 136 L CB -0.168 41.863 42.059 -0.046 0.000 1.012 136 L HN 0.331 nan 8.230 nan 0.000 0.461 137 L N 0.391 121.586 121.223 -0.046 0.000 2.083 137 L HA -0.145 4.193 4.340 -0.004 0.000 0.209 137 L C -0.212 176.645 176.870 -0.021 0.000 1.083 137 L CA 1.477 56.298 54.840 -0.033 0.000 0.752 137 L CB -1.327 40.715 42.059 -0.028 0.000 0.899 137 L HN 0.212 nan 8.230 nan 0.000 0.433 138 P HA -0.207 nan 4.420 nan 0.000 0.216 138 P C 1.861 179.157 177.300 -0.006 0.000 1.153 138 P CA 1.459 64.556 63.100 -0.006 0.000 0.858 138 P CB 0.092 31.792 31.700 -0.000 0.000 0.789 139 L N -1.751 119.468 121.223 -0.007 0.000 2.056 139 L HA -0.144 4.194 4.340 -0.004 0.000 0.207 139 L C 2.417 179.275 176.870 -0.020 0.000 1.078 139 L CA 1.225 56.062 54.840 -0.005 0.000 0.749 139 L CB -0.841 41.220 42.059 0.003 0.000 0.901 139 L HN -0.059 nan 8.230 nan 0.000 0.433 140 L N -0.485 120.718 121.223 -0.034 0.000 2.083 140 L HA -0.223 4.115 4.340 -0.004 0.000 0.209 140 L C 2.386 179.235 176.870 -0.035 0.000 1.083 140 L CA 1.344 56.156 54.840 -0.047 0.000 0.752 140 L CB -0.404 41.620 42.059 -0.058 0.000 0.899 140 L HN 0.162 nan 8.230 nan 0.000 0.433 141 K N -0.399 119.988 120.400 -0.023 0.000 2.439 141 K HA -0.057 4.260 4.320 -0.004 0.000 0.197 141 K C 2.111 178.703 176.600 -0.014 0.000 1.041 141 K CA 0.552 56.829 56.287 -0.016 0.000 0.970 141 K CB 0.050 32.545 32.500 -0.009 0.000 0.773 141 K HN 0.263 nan 8.250 nan 0.000 0.479 142 R N 0.398 120.890 120.500 -0.013 0.000 2.153 142 R HA 0.031 4.369 4.340 -0.004 0.000 0.218 142 R C 1.103 177.394 176.300 -0.016 0.000 1.072 142 R CA 0.123 56.217 56.100 -0.010 0.000 0.990 142 R CB 0.059 30.357 30.300 -0.004 0.000 0.889 142 R HN -0.032 nan 8.270 nan 0.000 0.452 143 S N 0.612 116.297 115.700 -0.025 0.000 2.563 143 S HA -0.078 4.390 4.470 -0.004 0.000 0.284 143 S C 0.985 175.567 174.600 -0.031 0.000 1.331 143 S CA -0.199 57.981 58.200 -0.034 0.000 1.047 143 S CB 1.086 64.255 63.200 -0.052 0.000 0.859 143 S HN 0.170 nan 8.310 nan 0.000 0.514 144 E N 1.411 121.592 120.200 -0.032 0.000 2.208 144 E HA 0.045 4.393 4.350 -0.004 0.000 0.193 144 E C -0.218 176.360 176.600 -0.037 0.000 0.988 144 E CA 1.035 57.418 56.400 -0.029 0.000 0.828 144 E CB 0.220 29.905 29.700 -0.025 0.000 0.763 144 E HN 0.697 nan 8.360 nan 0.000 0.478 145 D N -0.943 119.427 120.400 -0.050 0.000 2.312 145 D HA 0.381 5.019 4.640 -0.004 0.000 0.229 145 D C -1.689 174.562 176.300 -0.083 0.000 1.337 145 D CA -0.157 53.806 54.000 -0.063 0.000 0.964 145 D CB 0.665 41.427 40.800 -0.063 0.000 1.456 145 D HN 0.062 nan 8.370 nan 0.000 0.547 146 A N 2.284 125.055 122.820 -0.082 0.000 2.356 146 A HA 0.838 5.156 4.320 -0.004 0.000 0.323 146 A C -0.702 176.816 177.584 -0.110 0.000 1.119 146 A CA -0.709 51.268 52.037 -0.101 0.000 0.790 146 A CB 2.033 20.982 19.000 -0.086 0.000 1.273 146 A HN 0.340 nan 8.150 nan 0.000 0.452 147 S N 0.862 116.479 115.700 -0.139 0.000 2.571 147 S HA 0.673 5.141 4.470 -0.004 0.000 0.284 147 S C -1.111 173.394 174.600 -0.160 0.000 1.128 147 S CA -0.469 57.644 58.200 -0.146 0.000 0.970 147 S CB 0.354 63.444 63.200 -0.183 0.000 1.039 147 S HN 0.522 nan 8.310 nan 0.000 0.485 148 I N 3.738 124.230 120.570 -0.130 0.000 2.362 148 I HA 0.619 4.787 4.170 -0.004 0.000 0.289 148 I C 0.053 176.067 176.117 -0.173 0.000 0.994 148 I CA -0.674 60.512 61.300 -0.191 0.000 1.158 148 I CB 1.679 39.592 38.000 -0.146 0.000 1.315 148 I HN 0.699 nan 8.210 nan 0.000 0.451 149 A N 6.948 129.620 122.820 -0.247 0.000 2.304 149 A HA 0.782 5.100 4.320 -0.004 0.000 0.314 149 A C -1.002 176.477 177.584 -0.176 0.000 1.187 149 A CA -0.335 51.620 52.037 -0.137 0.000 0.810 149 A CB 0.396 19.326 19.000 -0.117 0.000 1.183 149 A HN 0.545 nan 8.150 nan 0.000 0.487 150 F N 1.105 121.080 119.950 0.042 0.000 2.399 150 F HA 0.443 4.969 4.527 -0.001 0.000 0.334 150 F C 0.973 176.782 175.800 0.016 0.000 1.097 150 F CA -0.071 57.971 58.000 0.069 0.000 1.076 150 F CB 2.117 41.121 39.000 0.006 0.000 1.162 150 F HN 0.445 nan 8.300 nan 0.000 0.495 151 T N 1.990 116.670 114.554 0.210 0.000 2.771 151 T HA 0.329 4.677 4.350 -0.004 0.000 0.291 151 T C 0.055 174.804 174.700 0.082 0.000 0.954 151 T CA -0.355 61.824 62.100 0.132 0.000 1.045 151 T CB 1.468 70.432 68.868 0.160 0.000 0.917 151 T HN 0.626 nan 8.240 nan 0.000 0.484 152 S N 1.990 117.704 115.700 0.023 0.000 2.702 152 S HA 0.874 5.341 4.470 -0.004 0.000 0.272 152 S C -0.413 174.165 174.600 -0.035 0.000 1.068 152 S CA -0.558 57.610 58.200 -0.053 0.000 0.964 152 S CB 1.331 64.464 63.200 -0.112 0.000 1.307 152 S HN 0.724 nan 8.310 nan 0.000 0.567 153 S N -0.872 114.771 115.700 -0.095 0.000 2.578 153 S HA 0.333 4.800 4.470 -0.004 0.000 0.272 153 S C 0.707 175.230 174.600 -0.128 0.000 1.145 153 S CA 0.229 58.388 58.200 -0.067 0.000 0.835 153 S CB 0.733 63.909 63.200 -0.040 0.000 1.104 153 S HN 0.928 nan 8.310 nan 0.000 0.458 154 S N 1.755 117.394 115.700 -0.101 0.000 2.383 154 S HA -0.143 4.325 4.470 -0.004 0.000 0.229 154 S C 1.936 176.452 174.600 -0.140 0.000 1.030 154 S CA 1.872 60.007 58.200 -0.107 0.000 1.002 154 S CB -1.313 61.850 63.200 -0.060 0.000 0.829 154 S HN 1.534 nan 8.310 nan 0.000 0.467 155 V N -0.495 119.299 119.914 -0.200 0.000 3.217 155 V HA 0.357 4.475 4.120 -0.004 0.000 0.264 155 V C 2.131 178.189 176.094 -0.060 0.000 1.135 155 V CA 1.055 63.250 62.300 -0.174 0.000 1.142 155 V CB -1.383 30.151 31.823 -0.482 0.000 0.754 155 V HN 0.493 nan 8.190 nan 0.000 0.484 156 G N 0.173 108.840 108.800 -0.222 0.000 2.920 156 G HA2 0.046 4.003 3.960 -0.004 0.000 0.208 156 G HA3 0.046 4.003 3.960 -0.004 0.000 0.208 156 G C 1.655 175.998 174.900 -0.927 0.000 1.159 156 G CA 0.327 45.192 45.100 -0.392 0.000 0.784 156 G HN 0.553 nan 8.290 nan 0.000 0.535 157 R N -1.260 118.863 120.500 -0.629 0.000 2.412 157 R HA 0.274 4.612 4.340 -0.004 0.000 0.212 157 R C 0.365 176.477 176.300 -0.314 0.000 0.878 157 R CA -0.009 55.723 56.100 -0.612 0.000 1.022 157 R CB 0.698 30.811 30.300 -0.311 0.000 1.265 157 R HN 0.101 nan 8.270 nan 0.000 0.620 158 K N 0.955 121.327 120.400 -0.047 0.000 2.601 158 K HA 0.289 4.607 4.320 -0.004 0.000 0.249 158 K C -0.792 175.968 176.600 0.267 0.000 0.966 158 K CA -0.476 55.916 56.287 0.176 0.000 0.827 158 K CB 1.846 34.393 32.500 0.078 0.000 1.178 158 K HN 0.110 nan 8.250 nan 0.000 0.437 159 G N 3.826 112.856 108.800 0.383 0.000 2.380 159 G HA2 0.143 4.101 3.960 -0.004 0.000 0.242 159 G HA3 0.143 4.101 3.960 -0.004 0.000 0.242 159 G C -0.553 174.451 174.900 0.174 0.000 1.298 159 G CA -0.229 45.014 45.100 0.238 0.000 0.878 159 G HN 0.564 nan 8.290 nan 0.000 0.542 160 R N 1.267 121.894 120.500 0.211 0.000 2.686 160 R HA 0.541 4.879 4.340 -0.004 0.000 0.283 160 R C 0.037 176.540 176.300 0.338 0.000 0.978 160 R CA -0.813 55.449 56.100 0.269 0.000 0.897 160 R CB 2.155 32.645 30.300 0.317 0.000 1.192 160 R HN 0.695 nan 8.270 nan 0.000 0.457 161 A N 1.987 124.947 122.820 0.234 0.000 2.561 161 A HA 0.018 4.336 4.320 -0.004 0.000 0.234 161 A C 0.283 177.945 177.584 0.129 0.000 1.055 161 A CA 0.244 52.376 52.037 0.157 0.000 0.756 161 A CB -0.117 18.939 19.000 0.093 0.000 0.986 161 A HN 0.926 nan 8.150 nan 0.000 0.505 162 N N -0.173 118.560 118.700 0.053 0.000 2.741 162 N HA -0.200 4.538 4.740 -0.004 0.000 0.251 162 N C -0.308 175.087 175.510 -0.192 0.000 1.112 162 N CA 1.880 54.883 53.050 -0.078 0.000 0.750 162 N CB -1.722 36.667 38.487 -0.163 0.000 1.119 162 N HN 0.835 nan 8.380 nan 0.000 0.561 163 W N 1.092 122.426 121.300 0.057 0.000 3.353 163 W HA 0.417 5.075 4.660 -0.003 0.000 0.304 163 W C 1.838 178.431 176.519 0.123 0.000 1.273 163 W CA 0.569 57.967 57.345 0.089 0.000 1.773 163 W CB -0.051 29.494 29.460 0.141 0.000 1.095 163 W HN 0.406 nan 8.180 nan 0.000 0.676 164 G N 1.813 110.753 108.800 0.234 0.000 2.651 164 G HA2 -0.436 3.522 3.960 -0.004 0.000 0.315 164 G HA3 -0.436 3.522 3.960 -0.004 0.000 0.315 164 G C 1.197 176.247 174.900 0.250 0.000 1.258 164 G CA 1.209 46.437 45.100 0.213 0.000 1.002 164 G HN 0.482 nan 8.290 nan 0.000 0.551 165 A N -1.538 121.388 122.820 0.177 0.000 2.169 165 A HA 0.391 4.709 4.320 -0.004 0.000 0.212 165 A C 1.932 179.534 177.584 0.030 0.000 1.153 165 A CA 1.849 53.859 52.037 -0.046 0.000 0.756 165 A CB -0.280 18.465 19.000 -0.425 0.000 0.813 165 A HN 1.090 nan 8.150 nan 0.000 0.471 166 Y N 0.875 121.229 120.300 0.089 0.000 2.089 166 Y HA -0.090 4.459 4.550 -0.002 0.000 0.282 166 Y C 2.422 178.388 175.900 0.111 0.000 1.139 166 Y CA 1.731 59.904 58.100 0.122 0.000 1.123 166 Y CB -0.801 37.811 38.460 0.252 0.000 0.980 166 Y HN 0.246 nan 8.280 nan 0.000 0.493 167 G N -0.444 108.453 108.800 0.162 0.000 2.446 167 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 167 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 167 G C 1.715 176.687 174.900 0.119 0.000 1.168 167 G CA 1.669 46.816 45.100 0.079 0.000 0.771 167 G HN 0.380 nan 8.290 nan 0.000 0.551 168 V N 1.874 121.837 119.914 0.082 0.000 2.332 168 V HA -0.224 3.894 4.120 -0.004 0.000 0.248 168 V C 3.257 179.352 176.094 0.003 0.000 1.055 168 V CA 2.430 64.755 62.300 0.042 0.000 1.038 168 V CB -0.742 31.119 31.823 0.064 0.000 0.651 168 V HN 0.636 nan 8.190 nan 0.000 0.450 169 S N -0.350 115.286 115.700 -0.105 0.000 2.402 169 S HA -0.187 4.281 4.470 -0.004 0.000 0.229 169 S C 1.949 176.461 174.600 -0.148 0.000 1.021 169 S CA 0.969 59.085 58.200 -0.141 0.000 0.974 169 S CB -0.280 62.821 63.200 -0.166 0.000 0.800 169 S HN 0.466 nan 8.310 nan 0.000 0.484 170 K N 0.570 120.839 120.400 -0.218 0.000 2.167 170 K HA 0.205 4.522 4.320 -0.004 0.000 0.203 170 K C 1.598 178.110 176.600 -0.147 0.000 1.052 170 K CA 0.566 56.709 56.287 -0.239 0.000 0.956 170 K CB -0.847 31.404 32.500 -0.414 0.000 0.735 170 K HN 0.460 nan 8.250 nan 0.000 0.451 171 F N 1.793 121.644 119.950 -0.166 0.000 2.065 171 F HA -0.281 4.242 4.527 -0.006 0.000 0.298 171 F C 2.473 178.198 175.800 -0.126 0.000 1.112 171 F CA 1.755 59.682 58.000 -0.121 0.000 1.212 171 F CB -0.730 38.221 39.000 -0.081 0.000 0.975 171 F HN 0.040 nan 8.300 nan 0.000 0.476 172 A N -0.698 122.163 122.820 0.068 0.000 1.908 172 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 172 A C 2.221 179.741 177.584 -0.108 0.000 1.181 172 A CA 2.390 54.413 52.037 -0.024 0.000 0.627 172 A CB -1.381 17.595 19.000 -0.040 0.000 0.818 172 A HN 0.382 nan 8.150 nan 0.000 0.445 173 T N 0.111 114.584 114.554 -0.134 0.000 2.684 173 T HA -0.146 4.202 4.350 -0.004 0.000 0.267 173 T C 1.823 176.333 174.700 -0.317 0.000 1.036 173 T CA 1.574 63.550 62.100 -0.208 0.000 1.148 173 T CB -0.290 68.497 68.868 -0.136 0.000 0.863 173 T HN 0.526 nan 8.240 nan 0.000 0.436 174 E N 0.729 120.782 120.200 -0.245 0.000 2.085 174 E HA -0.084 4.264 4.350 -0.004 0.000 0.194 174 E C 2.581 179.039 176.600 -0.237 0.000 0.994 174 E CA 1.310 57.558 56.400 -0.254 0.000 0.801 174 E CB -0.807 28.746 29.700 -0.246 0.000 0.743 174 E HN 0.589 nan 8.360 nan 0.000 0.453 175 G N 1.697 110.393 108.800 -0.173 0.000 2.408 175 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.217 175 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.217 175 G C 1.176 175.969 174.900 -0.177 0.000 1.150 175 G CA -0.009 45.011 45.100 -0.133 0.000 0.776 175 G HN 0.109 nan 8.290 nan 0.000 0.542 179 T N 2.392 116.894 114.554 -0.087 0.000 2.652 179 T HA -0.156 4.192 4.350 -0.004 0.000 0.267 179 T C 1.651 176.336 174.700 -0.024 0.000 1.039 179 T CA 1.712 63.782 62.100 -0.051 0.000 1.153 179 T CB -0.280 68.556 68.868 -0.053 0.000 0.863 179 T HN 0.070 nan 8.240 nan 0.000 0.428 180 L N 1.520 122.730 121.223 -0.022 0.000 2.012 180 L HA 0.030 4.368 4.340 -0.004 0.000 0.210 180 L C 2.681 179.569 176.870 0.030 0.000 1.073 180 L CA 2.036 56.896 54.840 0.033 0.000 0.748 180 L CB -1.256 40.860 42.059 0.094 0.000 0.891 180 L HN 0.256 nan 8.230 nan 0.000 0.431 181 A N -0.922 121.907 122.820 0.014 0.000 1.917 181 A HA -0.316 4.001 4.320 -0.004 0.000 0.219 181 A C 2.131 179.716 177.584 0.003 0.000 1.182 181 A CA 2.125 54.169 52.037 0.012 0.000 0.633 181 A CB -1.067 17.932 19.000 -0.001 0.000 0.819 181 A HN 0.575 nan 8.150 nan 0.000 0.448 182 D N -0.668 119.728 120.400 -0.006 0.000 2.178 182 D HA -0.103 4.535 4.640 -0.004 0.000 0.202 182 D C 1.944 178.245 176.300 0.002 0.000 0.974 182 D CA 1.404 55.401 54.000 -0.005 0.000 0.841 182 D CB -0.138 40.655 40.800 -0.011 0.000 0.953 182 D HN 0.663 nan 8.370 nan 0.000 0.478 183 E N -0.569 119.636 120.200 0.008 0.000 2.152 183 E HA -0.039 4.309 4.350 -0.004 0.000 0.192 183 E C 2.169 178.776 176.600 0.013 0.000 0.983 183 E CA 0.378 56.786 56.400 0.013 0.000 0.818 183 E CB 0.095 29.808 29.700 0.022 0.000 0.758 183 E HN 0.346 nan 8.360 nan 0.000 0.467 184 L N 1.008 122.240 121.223 0.014 0.000 2.240 184 L HA -0.009 4.328 4.340 -0.004 0.000 0.211 184 L C 1.001 177.873 176.870 0.004 0.000 1.106 184 L CA 0.237 55.083 54.840 0.011 0.000 0.793 184 L CB -0.122 41.946 42.059 0.016 0.000 0.927 184 L HN 0.012 nan 8.230 nan 0.000 0.446 185 E N 0.934 121.135 120.200 0.003 0.000 2.694 185 E HA -0.037 4.311 4.350 -0.004 0.000 0.250 185 E C 1.142 177.741 176.600 -0.001 0.000 0.963 185 E CA 1.114 57.513 56.400 -0.001 0.000 0.949 185 E CB 0.497 30.197 29.700 -0.001 0.000 0.911 185 E HN 0.396 nan 8.360 nan 0.000 0.500 186 G N 2.626 111.424 108.800 -0.003 0.000 2.609 186 G HA2 -0.423 3.535 3.960 -0.004 0.000 0.235 186 G HA3 -0.423 3.535 3.960 -0.004 0.000 0.235 186 G C 1.009 175.907 174.900 -0.003 0.000 1.177 186 G CA 0.622 45.720 45.100 -0.003 0.000 0.707 186 G HN 0.679 nan 8.290 nan 0.000 0.513 187 V N -0.356 119.557 119.914 -0.002 0.000 3.541 187 V HA 0.510 4.627 4.120 -0.004 0.000 0.267 187 V C 0.991 177.084 176.094 -0.002 0.000 1.213 187 V CA 1.756 64.055 62.300 -0.001 0.000 1.149 187 V CB -0.454 31.369 31.823 0.001 0.000 0.822 187 V HN 1.603 nan 8.190 nan 0.000 0.462 188 T N -3.575 110.976 114.554 -0.004 0.000 2.865 188 T HA 0.777 5.125 4.350 -0.004 0.000 0.294 188 T C 0.175 174.868 174.700 -0.013 0.000 1.119 188 T CA -0.019 62.077 62.100 -0.007 0.000 1.007 188 T CB 1.934 70.799 68.868 -0.006 0.000 1.225 188 T HN 0.486 nan 8.240 nan 0.000 0.515 189 A N 0.870 123.680 122.820 -0.018 0.000 2.462 189 A HA 0.607 4.925 4.320 -0.004 0.000 0.261 189 A C 0.353 177.916 177.584 -0.035 0.000 1.323 189 A CA -0.366 51.656 52.037 -0.026 0.000 0.913 189 A CB -0.521 18.462 19.000 -0.027 0.000 1.028 189 A HN 0.729 nan 8.150 nan 0.000 0.511 190 V N 1.434 121.330 119.914 -0.029 0.000 2.472 190 V HA 0.484 4.602 4.120 -0.004 0.000 0.290 190 V C 0.316 176.394 176.094 -0.027 0.000 1.037 190 V CA -0.808 61.472 62.300 -0.034 0.000 0.908 190 V CB 1.262 33.071 31.823 -0.024 0.000 0.985 190 V HN 0.714 nan 8.190 nan 0.000 0.454 191 R N 3.098 123.575 120.500 -0.039 0.000 2.778 191 R HA 0.926 5.263 4.340 -0.004 0.000 0.277 191 R C -0.867 175.430 176.300 -0.005 0.000 0.977 191 R CA -0.737 55.346 56.100 -0.028 0.000 0.950 191 R CB 2.171 32.438 30.300 -0.056 0.000 1.165 191 R HN 0.710 nan 8.270 nan 0.000 0.474 192 A N 2.613 125.455 122.820 0.036 0.000 2.374 192 A HA 0.587 4.905 4.320 -0.004 0.000 0.305 192 A C -1.311 176.336 177.584 0.104 0.000 1.053 192 A CA -0.900 51.208 52.037 0.119 0.000 0.726 192 A CB 1.263 20.387 19.000 0.207 0.000 1.229 192 A HN 0.877 nan 8.150 nan 0.000 0.431 193 N N 0.129 118.915 118.700 0.143 0.000 2.610 193 N HA 0.563 5.301 4.740 -0.004 0.000 0.264 193 N C -1.009 174.586 175.510 0.142 0.000 1.348 193 N CA -0.385 52.712 53.050 0.079 0.000 0.819 193 N CB 2.310 40.795 38.487 -0.003 0.000 1.521 193 N HN 0.772 nan 8.380 nan 0.000 0.497 194 S N -0.162 115.570 115.700 0.053 0.000 2.578 194 S HA 0.750 5.218 4.470 -0.004 0.000 0.301 194 S C -0.418 174.150 174.600 -0.054 0.000 1.091 194 S CA -0.678 57.550 58.200 0.047 0.000 1.032 194 S CB 1.079 64.279 63.200 -0.000 0.000 1.064 194 S HN 0.437 nan 8.310 nan 0.000 0.508 195 I N 2.478 122.999 120.570 -0.081 0.000 2.410 195 I HA 0.323 4.491 4.170 -0.004 0.000 0.286 195 I C -0.604 175.462 176.117 -0.086 0.000 1.009 195 I CA -0.661 60.533 61.300 -0.176 0.000 1.111 195 I CB 1.760 39.512 38.000 -0.413 0.000 1.262 195 I HN 0.688 nan 8.210 nan 0.000 0.443 196 N N 9.279 127.937 118.700 -0.070 0.000 2.415 196 N HA 0.262 5.000 4.740 -0.004 0.000 0.246 196 N C -1.672 173.845 175.510 0.011 0.000 1.078 196 N CA -2.217 50.819 53.050 -0.023 0.000 0.942 196 N CB 1.149 39.615 38.487 -0.035 0.000 1.140 196 N HN 0.275 nan 8.380 nan 0.000 0.501 197 P HA 0.087 nan 4.420 nan 0.000 0.223 197 P C 0.652 178.008 177.300 0.095 0.000 1.151 197 P CA 0.794 63.981 63.100 0.145 0.000 0.787 197 P CB -0.038 31.785 31.700 0.204 0.000 0.788 198 G N 0.351 109.187 108.800 0.060 0.000 2.645 198 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.239 198 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.239 198 G C -0.187 174.732 174.900 0.031 0.000 1.331 198 G CA -0.310 44.808 45.100 0.030 0.000 0.890 198 G HN 0.458 nan 8.290 nan 0.000 0.572 199 A N 0.442 123.259 122.820 -0.006 0.000 2.451 199 A HA 0.712 5.030 4.320 -0.004 0.000 0.266 199 A C 0.939 178.533 177.584 0.017 0.000 1.119 199 A CA 1.520 53.548 52.037 -0.014 0.000 0.786 199 A CB -0.263 18.694 19.000 -0.072 0.000 1.061 199 A HN 2.336 nan 8.150 nan 0.000 0.503 200 T N 0.105 114.680 114.554 0.035 0.000 2.916 200 T HA 0.534 4.882 4.350 -0.004 0.000 0.292 200 T C -0.059 174.658 174.700 0.029 0.000 1.055 200 T CA -0.873 61.245 62.100 0.029 0.000 1.009 200 T CB 1.247 70.131 68.868 0.027 0.000 1.118 200 T HN 0.588 nan 8.240 nan 0.000 0.497 201 R N 2.210 122.721 120.500 0.017 0.000 3.247 201 R HA 0.325 4.662 4.340 -0.004 0.000 0.212 201 R C -0.182 176.126 176.300 0.015 0.000 1.604 201 R CA -0.054 56.056 56.100 0.017 0.000 1.279 201 R CB -0.943 29.363 30.300 0.009 0.000 1.277 201 R HN 0.910 nan 8.270 nan 0.000 0.669 202 T N -1.429 113.140 114.554 0.025 0.000 2.901 202 T HA 0.559 4.907 4.350 -0.004 0.000 0.293 202 T C 0.706 175.423 174.700 0.029 0.000 1.084 202 T CA -0.740 61.373 62.100 0.021 0.000 1.008 202 T CB 1.825 70.705 68.868 0.021 0.000 1.170 202 T HN 0.315 nan 8.240 nan 0.000 0.509 214 P HA -0.081 nan 4.420 nan 0.000 0.217 214 P C 1.755 179.063 177.300 0.014 0.000 1.148 214 P CA 2.426 65.540 63.100 0.023 0.000 0.828 214 P CB -0.322 31.393 31.700 0.024 0.000 0.783 215 L N -1.172 120.058 121.223 0.011 0.000 2.275 215 L HA -0.071 4.267 4.340 -0.004 0.000 0.215 215 L C 2.054 178.927 176.870 0.005 0.000 1.119 215 L CA 2.148 56.993 54.840 0.008 0.000 0.790 215 L CB -2.178 39.885 42.059 0.007 0.000 0.919 215 L HN 0.018 nan 8.230 nan 0.000 0.443 216 N N 0.029 118.731 118.700 0.003 0.000 2.550 216 N HA -0.033 4.705 4.740 -0.004 0.000 0.186 216 N C 0.104 175.612 175.510 -0.003 0.000 1.110 216 N CA 0.327 53.376 53.050 -0.001 0.000 0.912 216 N CB -0.320 38.164 38.487 -0.006 0.000 0.968 216 N HN 0.855 nan 8.380 nan 0.000 0.448 217 N N 0.704 119.404 118.700 0.000 0.000 2.417 217 N HA 0.313 5.051 4.740 -0.004 0.000 0.300 217 N C -2.622 172.892 175.510 0.006 0.000 1.102 217 N CA -1.415 51.636 53.050 0.001 0.000 0.886 217 N CB 1.876 40.366 38.487 0.004 0.000 1.203 217 N HN 0.032 nan 8.380 nan 0.000 0.496 218 P HA 0.122 nan 4.420 nan 0.000 0.276 218 P C -0.946 176.357 177.300 0.005 0.000 1.252 218 P CA -0.388 62.718 63.100 0.009 0.000 0.802 218 P CB 0.578 32.288 31.700 0.016 0.000 1.035 219 A N 2.884 125.705 122.820 0.001 0.000 2.483 219 A HA 0.248 4.566 4.320 -0.004 0.000 0.238 219 A C -1.325 176.248 177.584 -0.020 0.000 1.070 219 A CA -0.843 51.188 52.037 -0.009 0.000 0.770 219 A CB -1.115 17.879 19.000 -0.010 0.000 1.008 219 A HN 0.388 nan 8.150 nan 0.000 0.497 220 P HA -0.181 nan 4.420 nan 0.000 0.215 220 P C 0.922 178.161 177.300 -0.101 0.000 1.153 220 P CA 1.752 64.806 63.100 -0.077 0.000 0.853 220 P CB -0.023 31.616 31.700 -0.101 0.000 0.788 221 E N -0.051 120.101 120.200 -0.080 0.000 2.169 221 E HA -0.237 4.110 4.350 -0.004 0.000 0.202 221 E C 1.189 177.768 176.600 -0.034 0.000 1.016 221 E CA 1.489 57.851 56.400 -0.065 0.000 0.817 221 E CB -0.851 28.826 29.700 -0.037 0.000 0.736 221 E HN 0.373 nan 8.360 nan 0.000 0.462 222 D N 0.621 121.012 120.400 -0.015 0.000 2.355 222 D HA 0.071 4.709 4.640 -0.004 0.000 0.218 222 D C 1.195 177.516 176.300 0.036 0.000 1.004 222 D CA 0.356 54.364 54.000 0.014 0.000 0.880 222 D CB -0.039 40.770 40.800 0.016 0.000 0.911 222 D HN 0.363 nan 8.370 nan 0.000 0.528 226 V N -0.202 119.705 119.914 -0.013 0.000 2.407 226 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 226 V C 2.053 177.991 176.094 -0.259 0.000 1.055 226 V CA 1.927 63.898 62.300 -0.547 0.000 1.049 226 V CB -0.542 30.713 31.823 -0.945 0.000 0.662 226 V HN 0.257 nan 8.190 nan 0.000 0.455 227 Y N 0.087 120.339 120.300 -0.080 0.000 2.128 227 Y HA -0.200 4.349 4.550 -0.002 0.000 0.284 227 Y C 2.281 178.283 175.900 0.171 0.000 1.154 227 Y CA 2.195 60.314 58.100 0.033 0.000 1.149 227 Y CB -0.515 37.925 38.460 -0.033 0.000 0.976 227 Y HN 0.197 nan 8.280 nan 0.000 0.505 228 L N -1.862 119.544 121.223 0.305 0.000 2.056 228 L HA -0.238 4.100 4.340 -0.004 0.000 0.207 228 L C 2.309 179.215 176.870 0.060 0.000 1.078 228 L CA 1.426 56.414 54.840 0.247 0.000 0.749 228 L CB -0.836 41.334 42.059 0.184 0.000 0.901 228 L HN 0.227 nan 8.230 nan 0.000 0.433 229 Y N 1.079 121.209 120.300 -0.284 0.000 2.069 229 Y HA -0.222 4.325 4.550 -0.004 0.000 0.278 229 Y C 1.459 177.137 175.900 -0.370 0.000 1.175 229 Y CA 0.975 58.654 58.100 -0.702 0.000 1.134 229 Y CB -0.413 37.581 38.460 -0.777 0.000 0.965 229 Y HN -0.085 nan 8.280 nan 0.000 0.498 233 P HA 0.060 nan 4.420 nan 0.000 0.230 233 P C 0.437 177.711 177.300 -0.043 0.000 1.158 233 P CA 0.783 63.853 63.100 -0.050 0.000 0.769 233 P CB 0.365 32.061 31.700 -0.007 0.000 0.807 234 D N 0.005 120.390 120.400 -0.025 0.000 2.317 234 D HA -0.055 4.583 4.640 -0.004 0.000 0.211 234 D C 1.700 177.929 176.300 -0.119 0.000 0.966 234 D CA 1.122 55.145 54.000 0.039 0.000 0.876 234 D CB -0.100 40.870 40.800 0.282 0.000 0.927 234 D HN 0.292 nan 8.370 nan 0.000 0.519 235 S N -0.781 114.665 115.700 -0.424 0.000 2.557 235 S HA 0.059 4.527 4.470 -0.004 0.000 0.223 235 S C 0.746 175.199 174.600 -0.246 0.000 0.969 235 S CA -0.437 57.431 58.200 -0.554 0.000 0.927 235 S CB -0.122 62.443 63.200 -1.058 0.000 0.806 235 S HN -0.153 nan 8.310 nan 0.000 0.489 236 T N 2.762 117.224 114.554 -0.153 0.000 2.891 236 T HA 0.399 4.747 4.350 -0.004 0.000 0.296 236 T C 1.484 176.151 174.700 -0.054 0.000 1.025 236 T CA 1.201 63.247 62.100 -0.090 0.000 1.149 236 T CB 0.086 68.920 68.868 -0.056 0.000 1.007 236 T HN 0.966 nan 8.240 nan 0.000 0.528 237 G N 2.920 111.693 108.800 -0.046 0.000 2.253 237 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.251 237 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.251 237 G C 0.249 175.141 174.900 -0.013 0.000 0.998 237 G CA -0.450 44.637 45.100 -0.022 0.000 0.621 237 G HN 0.670 nan 8.290 nan 0.000 0.524 238 I N 2.105 122.660 120.570 -0.024 0.000 2.363 238 I HA 0.315 4.483 4.170 -0.004 0.000 0.292 238 I C 0.316 176.423 176.117 -0.017 0.000 1.075 238 I CA -0.043 61.257 61.300 -0.000 0.000 1.333 238 I CB 0.328 38.348 38.000 0.033 0.000 1.415 238 I HN 0.367 nan 8.210 nan 0.000 0.502 239 N N 4.077 122.776 118.700 -0.002 0.000 2.324 239 N HA 0.347 5.084 4.740 -0.004 0.000 0.285 239 N C 0.418 175.928 175.510 0.000 0.000 1.076 239 N CA 0.202 53.250 53.050 -0.004 0.000 0.864 239 N CB 2.249 40.732 38.487 -0.006 0.000 1.632 239 N HN 0.753 nan 8.380 nan 0.000 0.478 240 G N 1.471 110.272 108.800 0.001 0.000 2.143 240 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.248 240 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.248 240 G C -0.512 174.378 174.900 -0.017 0.000 0.991 240 G CA -0.051 45.042 45.100 -0.011 0.000 0.689 240 G HN 0.539 nan 8.290 nan 0.000 0.522 241 Q N -0.181 119.615 119.800 -0.007 0.000 2.241 241 Q HA 0.692 5.030 4.340 -0.004 0.000 0.254 241 Q C 0.227 176.213 176.000 -0.023 0.000 0.917 241 Q CA 0.141 55.939 55.803 -0.007 0.000 0.919 241 Q CB 1.762 30.510 28.738 0.016 0.000 1.237 241 Q HN 0.856 nan 8.270 nan 0.000 0.434 242 A N 4.581 127.380 122.820 -0.035 0.000 2.294 242 A HA 0.586 4.904 4.320 -0.004 0.000 0.316 242 A C -0.389 177.172 177.584 -0.039 0.000 1.359 242 A CA -0.402 51.603 52.037 -0.052 0.000 0.956 242 A CB -0.000 18.954 19.000 -0.076 0.000 1.155 242 A HN 0.669 nan 8.150 nan 0.000 0.544 243 L N 2.139 123.331 121.223 -0.052 0.000 2.304 243 L HA 0.551 4.889 4.340 -0.004 0.000 0.268 243 L C -0.209 176.626 176.870 -0.058 0.000 1.010 243 L CA -1.133 53.682 54.840 -0.042 0.000 0.813 243 L CB 1.495 43.503 42.059 -0.085 0.000 1.315 243 L HN 0.578 nan 8.230 nan 0.000 0.445 244 N N -0.148 118.548 118.700 -0.006 0.000 2.314 244 N HA 0.460 5.197 4.740 -0.004 0.000 0.304 244 N C 0.175 175.703 175.510 0.031 0.000 1.073 244 N CA -0.320 52.734 53.050 0.006 0.000 0.822 244 N CB 2.333 40.842 38.487 0.037 0.000 1.280 244 N HN 0.713 nan 8.380 nan 0.000 0.489 245 A N 1.670 124.498 122.820 0.015 0.000 1.859 245 A HA 0.166 4.484 4.320 -0.004 0.000 0.212 245 A C 0.334 177.988 177.584 0.117 0.000 1.238 245 A CA 1.277 53.356 52.037 0.070 0.000 0.613 245 A CB -0.216 18.855 19.000 0.118 0.000 0.904 245 A HN 0.749 nan 8.150 nan 0.000 0.457 246 Q N 0.000 119.849 119.800 0.082 0.000 2.315 246 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 246 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 246 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481