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 1r2r_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRKFFVGGNW KMNGRKKNLG ELITTLNAAK VPADTEVVCA PPTAYIDFAR DATA SEQUENCE QKLDPKIAVA AQNCYKVTNG AFTGEISPGM IKDCGATWVV LGHSERRHVF DATA SEQUENCE GESDELIGQK VAHALSEGLG VIACIGEKLD EREAGITEKV VFEQTKVIAD DATA SEQUENCE NVKDWSKVVL AYEPVWAIGT GKTATPQQAQ EVHEKLRGWL KSNVSDAVAQ DATA SEQUENCE STRIIYGGSV TGATCKELAS QPDVDGFLVG GASLKPEFVD IINAKQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.639 174.600 0.065 0.000 1.055 3 S CA 0.000 58.228 58.200 0.047 0.000 1.107 3 S CB 0.000 63.226 63.200 0.043 0.000 0.593 4 R N 0.940 121.484 120.500 0.074 0.000 2.401 4 R HA 0.323 4.661 4.340 -0.003 0.000 0.299 4 R C -0.077 176.302 176.300 0.131 0.000 1.064 4 R CA -0.386 55.771 56.100 0.095 0.000 1.000 4 R CB 0.486 30.838 30.300 0.087 0.000 0.973 4 R HN 0.577 nan 8.270 nan 0.000 0.438 5 K N 3.819 124.308 120.400 0.148 0.000 2.379 5 K HA 0.014 4.332 4.320 -0.003 0.000 0.284 5 K C -0.498 176.249 176.600 0.245 0.000 1.044 5 K CA -0.287 56.111 56.287 0.186 0.000 0.974 5 K CB 0.380 32.986 32.500 0.176 0.000 0.962 5 K HN 0.311 nan 8.250 nan 0.000 0.474 6 F N 5.076 125.077 119.950 0.086 0.000 2.607 6 F HA 0.104 4.628 4.527 -0.004 0.000 0.374 6 F C -0.678 175.202 175.800 0.134 0.000 1.104 6 F CA 0.378 58.426 58.000 0.080 0.000 1.296 6 F CB 0.209 39.228 39.000 0.033 0.000 1.085 6 F HN 0.475 nan 8.300 nan 0.000 0.584 7 F N 6.377 126.008 119.950 -0.533 0.000 2.536 7 F HA 0.599 5.124 4.527 -0.003 0.000 0.322 7 F C -1.682 173.845 175.800 -0.454 0.000 1.144 7 F CA -0.779 57.008 58.000 -0.356 0.000 0.924 7 F CB 1.211 40.055 39.000 -0.260 0.000 1.181 7 F HN 0.114 nan 8.300 nan 0.000 0.438 8 V N 5.630 125.228 119.914 -0.526 0.000 2.376 8 V HA 0.639 4.757 4.120 -0.003 0.000 0.287 8 V C 0.162 176.103 176.094 -0.254 0.000 1.015 8 V CA -0.632 61.523 62.300 -0.242 0.000 0.834 8 V CB 1.309 33.048 31.823 -0.141 0.000 1.001 8 V HN 0.935 nan 8.190 nan 0.000 0.428 9 G N 2.639 111.436 108.800 -0.004 0.000 2.371 9 G HA2 0.622 4.580 3.960 -0.003 0.000 0.326 9 G HA3 0.622 4.580 3.960 -0.003 0.000 0.326 9 G C -0.072 174.976 174.900 0.246 0.000 1.127 9 G CA -0.518 44.610 45.100 0.047 0.000 0.885 9 G HN 0.966 nan 8.290 nan 0.000 0.477 10 G N 0.639 109.509 108.800 0.116 0.000 2.468 10 G HA2 0.380 4.337 3.960 -0.003 0.000 0.315 10 G HA3 0.380 4.337 3.960 -0.003 0.000 0.315 10 G C -0.596 174.241 174.900 -0.106 0.000 1.203 10 G CA -0.604 44.460 45.100 -0.060 0.000 0.962 10 G HN 0.529 nan 8.290 nan 0.000 0.476 11 N N 2.445 121.154 118.700 0.015 0.000 2.462 11 N HA 0.139 4.876 4.740 -0.003 0.000 0.242 11 N C 0.576 176.172 175.510 0.143 0.000 1.010 11 N CA -1.088 51.958 53.050 -0.008 0.000 0.939 11 N CB 0.520 39.015 38.487 0.013 0.000 1.127 11 N HN 0.505 nan 8.380 nan 0.000 0.509 12 W N 3.747 124.990 121.300 -0.095 0.000 2.699 12 W HA 0.124 4.782 4.660 -0.004 0.000 0.249 12 W C 1.044 177.528 176.519 -0.057 0.000 1.280 12 W CA -0.317 56.978 57.345 -0.083 0.000 1.345 12 W CB -0.716 28.706 29.460 -0.063 0.000 1.128 12 W HN 0.523 nan 8.180 nan 0.000 0.642 13 K N -1.188 119.285 120.400 0.121 0.000 2.009 13 K HA -0.334 3.984 4.320 -0.003 0.000 0.262 13 K C 0.415 177.065 176.600 0.084 0.000 1.647 13 K CA 1.335 57.645 56.287 0.038 0.000 0.655 13 K CB -1.498 31.013 32.500 0.018 0.000 0.797 13 K HN 0.024 nan 8.250 nan 0.000 0.855 14 M N 2.570 122.209 119.600 0.065 0.000 3.512 14 M HA 0.122 4.600 4.480 -0.003 0.000 0.231 14 M C -1.166 175.182 176.300 0.081 0.000 1.345 14 M CA 0.006 55.350 55.300 0.073 0.000 1.504 14 M CB -0.339 32.293 32.600 0.054 0.000 1.074 14 M HN 0.285 nan 8.290 nan 0.000 0.615 15 N N 1.343 120.108 118.700 0.109 0.000 2.235 15 N HA 0.758 5.496 4.740 -0.003 0.000 0.293 15 N C -0.668 174.885 175.510 0.072 0.000 1.083 15 N CA -0.081 53.009 53.050 0.065 0.000 0.801 15 N CB 2.283 40.781 38.487 0.017 0.000 1.559 15 N HN 0.643 nan 8.380 nan 0.000 0.472 16 G N 1.049 109.857 108.800 0.013 0.000 2.587 16 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.686 16 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.686 16 G C -1.362 173.500 174.900 -0.063 0.000 1.236 16 G CA -0.870 44.186 45.100 -0.073 0.000 0.820 16 G HN 0.474 nan 8.290 nan 0.000 0.645 17 R N -0.145 120.218 120.500 -0.228 0.000 2.922 17 R HA 0.532 4.870 4.340 -0.003 0.000 0.256 17 R C 1.363 177.312 176.300 -0.584 0.000 1.138 17 R CA -0.788 55.122 56.100 -0.316 0.000 0.995 17 R CB 0.755 30.979 30.300 -0.126 0.000 1.226 17 R HN 0.611 nan 8.270 nan 0.000 0.481 18 K N 1.075 121.085 120.400 -0.651 0.000 2.103 18 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 18 K C 1.773 178.198 176.600 -0.290 0.000 1.048 18 K CA 1.713 57.529 56.287 -0.786 0.000 0.930 18 K CB 0.103 32.150 32.500 -0.756 0.000 0.716 18 K HN 0.349 nan 8.250 nan 0.000 0.444 19 K N 1.485 121.774 120.400 -0.184 0.000 1.984 19 K HA -0.167 4.151 4.320 -0.003 0.000 0.209 19 K C 1.864 178.415 176.600 -0.080 0.000 1.046 19 K CA 1.960 58.198 56.287 -0.082 0.000 0.934 19 K CB -0.112 32.348 32.500 -0.067 0.000 0.717 19 K HN 0.126 nan 8.250 nan 0.000 0.438 20 N N 1.090 119.715 118.700 -0.124 0.000 2.270 20 N HA -0.154 4.584 4.740 -0.003 0.000 0.181 20 N C 1.855 177.259 175.510 -0.176 0.000 1.016 20 N CA 1.277 54.246 53.050 -0.134 0.000 0.870 20 N CB -0.599 37.807 38.487 -0.136 0.000 0.979 20 N HN 0.296 nan 8.380 nan 0.000 0.431 21 L N -0.148 120.952 121.223 -0.206 0.000 2.093 21 L HA 0.085 4.423 4.340 -0.003 0.000 0.208 21 L C 2.573 179.438 176.870 -0.008 0.000 1.085 21 L CA 1.250 55.963 54.840 -0.211 0.000 0.755 21 L CB -0.890 41.061 42.059 -0.179 0.000 0.904 21 L HN 0.350 nan 8.230 nan 0.000 0.435 22 G N -0.133 108.744 108.800 0.128 0.000 2.422 22 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 22 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 22 G C 1.423 176.340 174.900 0.029 0.000 1.146 22 G CA 0.578 45.773 45.100 0.159 0.000 0.769 22 G HN 0.401 nan 8.290 nan 0.000 0.547 23 E N -0.399 119.792 120.200 -0.015 0.000 2.072 23 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 23 E C 2.348 178.912 176.600 -0.060 0.000 0.985 23 E CA 0.684 57.061 56.400 -0.038 0.000 0.801 23 E CB -0.164 29.505 29.700 -0.051 0.000 0.750 23 E HN 0.345 nan 8.360 nan 0.000 0.452 24 L N 1.067 122.221 121.223 -0.116 0.000 2.046 24 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 24 L C 1.989 178.819 176.870 -0.067 0.000 1.077 24 L CA 1.553 56.301 54.840 -0.154 0.000 0.747 24 L CB -0.233 41.610 42.059 -0.361 0.000 0.896 24 L HN 0.120 nan 8.230 nan 0.000 0.432 25 I N -1.019 119.534 120.570 -0.029 0.000 2.226 25 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 25 I C 2.227 178.360 176.117 0.027 0.000 1.100 25 I CA 1.632 62.959 61.300 0.046 0.000 1.374 25 I CB -0.664 37.369 38.000 0.056 0.000 1.057 25 I HN 0.277 nan 8.210 nan 0.000 0.413 26 T N 0.063 114.620 114.554 0.005 0.000 2.720 26 T HA -0.218 4.129 4.350 -0.003 0.000 0.268 26 T C 1.972 176.681 174.700 0.014 0.000 1.037 26 T CA 2.261 64.364 62.100 0.005 0.000 1.144 26 T CB -0.522 68.345 68.868 -0.002 0.000 0.864 26 T HN 0.590 nan 8.240 nan 0.000 0.444 27 T N 0.943 115.504 114.554 0.012 0.000 2.867 27 T HA 0.072 4.420 4.350 -0.003 0.000 0.268 27 T C 2.033 176.764 174.700 0.050 0.000 1.057 27 T CA 0.700 62.814 62.100 0.023 0.000 1.136 27 T CB -0.616 68.260 68.868 0.014 0.000 0.874 27 T HN 0.309 nan 8.240 nan 0.000 0.466 28 L N 1.026 122.292 121.223 0.073 0.000 2.056 28 L HA -0.002 4.336 4.340 -0.003 0.000 0.207 28 L C 2.755 179.675 176.870 0.083 0.000 1.078 28 L CA 1.107 56.016 54.840 0.115 0.000 0.749 28 L CB -0.736 41.425 42.059 0.171 0.000 0.901 28 L HN 0.223 nan 8.230 nan 0.000 0.433 29 N N 0.615 119.351 118.700 0.059 0.000 2.223 29 N HA -0.139 4.599 4.740 -0.003 0.000 0.185 29 N C 1.793 177.323 175.510 0.033 0.000 1.016 29 N CA 1.460 54.535 53.050 0.041 0.000 0.863 29 N CB -0.239 38.263 38.487 0.024 0.000 0.983 29 N HN 0.308 nan 8.380 nan 0.000 0.429 30 A N 0.241 123.080 122.820 0.031 0.000 2.067 30 A HA 0.342 4.660 4.320 -0.003 0.000 0.217 30 A C 1.141 178.741 177.584 0.026 0.000 1.156 30 A CA 0.500 52.551 52.037 0.024 0.000 0.683 30 A CB -0.347 18.664 19.000 0.019 0.000 0.808 30 A HN 0.281 nan 8.150 nan 0.000 0.455 31 A N 0.172 123.013 122.820 0.036 0.000 2.407 31 A HA 0.422 4.740 4.320 -0.003 0.000 0.248 31 A C 0.413 178.012 177.584 0.026 0.000 1.082 31 A CA -0.336 51.720 52.037 0.032 0.000 0.785 31 A CB 0.046 19.073 19.000 0.045 0.000 1.020 31 A HN 0.365 nan 8.150 nan 0.000 0.489 32 K N 2.431 122.842 120.400 0.017 0.000 2.338 32 K HA 0.367 4.685 4.320 -0.003 0.000 0.290 32 K C -1.080 175.528 176.600 0.013 0.000 1.069 32 K CA -0.191 56.104 56.287 0.014 0.000 0.941 32 K CB 0.191 32.696 32.500 0.009 0.000 1.023 32 K HN 0.410 nan 8.250 nan 0.000 0.477 33 V N 7.727 127.652 119.914 0.018 0.000 2.364 33 V HA 0.211 4.329 4.120 -0.003 0.000 0.272 33 V C -1.972 174.133 176.094 0.018 0.000 1.036 33 V CA -1.837 60.473 62.300 0.017 0.000 0.880 33 V CB 0.800 32.637 31.823 0.024 0.000 0.991 33 V HN 0.820 nan 8.190 nan 0.000 0.460 34 P HA 0.220 nan 4.420 nan 0.000 0.271 34 P C 0.663 177.982 177.300 0.031 0.000 1.216 34 P CA -0.238 62.873 63.100 0.020 0.000 0.776 34 P CB 1.008 32.717 31.700 0.015 0.000 0.881 35 A N 2.858 125.695 122.820 0.029 0.000 2.019 35 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 35 A C 1.422 179.036 177.584 0.051 0.000 1.164 35 A CA 1.788 53.847 52.037 0.037 0.000 0.644 35 A CB -1.084 17.934 19.000 0.031 0.000 0.805 35 A HN 0.653 nan 8.150 nan 0.000 0.449 36 D N -1.369 119.061 120.400 0.050 0.000 2.336 36 D HA 0.056 4.694 4.640 -0.003 0.000 0.229 36 D C -0.046 176.324 176.300 0.117 0.000 1.061 36 D CA 0.583 54.624 54.000 0.069 0.000 0.875 36 D CB -0.431 40.395 40.800 0.043 0.000 0.904 36 D HN 0.133 nan 8.370 nan 0.000 0.525 37 T N 0.084 114.706 114.554 0.113 0.000 2.881 37 T HA 0.266 4.614 4.350 -0.003 0.000 0.290 37 T C -1.059 173.679 174.700 0.063 0.000 1.000 37 T CA -0.806 61.388 62.100 0.155 0.000 0.978 37 T CB 2.374 71.362 68.868 0.201 0.000 0.997 37 T HN 0.093 nan 8.240 nan 0.000 0.443 38 E N 2.853 123.061 120.200 0.014 0.000 2.115 38 E HA 0.505 4.853 4.350 -0.003 0.000 0.282 38 E C -1.086 175.296 176.600 -0.363 0.000 0.987 38 E CA -0.560 55.783 56.400 -0.096 0.000 0.797 38 E CB 0.622 30.334 29.700 0.020 0.000 1.086 38 E HN 0.299 nan 8.360 nan 0.000 0.397 39 V N 5.119 124.881 119.914 -0.253 0.000 2.459 39 V HA 0.440 4.558 4.120 -0.003 0.000 0.295 39 V C -0.469 175.475 176.094 -0.250 0.000 1.029 39 V CA -0.755 61.392 62.300 -0.256 0.000 0.874 39 V CB 1.717 33.501 31.823 -0.064 0.000 0.985 39 V HN 0.509 nan 8.190 nan 0.000 0.438 40 V N 3.155 122.879 119.914 -0.317 0.000 2.760 40 V HA 0.488 4.606 4.120 -0.003 0.000 0.309 40 V C -0.557 175.439 176.094 -0.164 0.000 1.077 40 V CA -0.481 61.659 62.300 -0.266 0.000 0.910 40 V CB 2.118 33.632 31.823 -0.515 0.000 1.008 40 V HN 0.965 nan 8.190 nan 0.000 0.424 41 C N 3.397 122.577 119.300 -0.199 0.000 2.417 41 C HA 0.851 5.309 4.460 -0.003 0.000 0.324 41 C C 0.562 175.211 174.990 -0.569 0.000 1.240 41 C CA -0.628 58.140 59.018 -0.417 0.000 1.632 41 C CB 1.041 28.516 27.740 -0.441 0.000 2.241 41 C HN 1.006 nan 8.230 nan 0.000 0.499 42 A N 5.759 128.149 122.820 -0.716 0.000 2.508 42 A HA 0.680 4.998 4.320 -0.003 0.000 0.336 42 A C -2.497 174.691 177.584 -0.661 0.000 1.360 42 A CA -1.061 50.665 52.037 -0.519 0.000 0.841 42 A CB 0.096 18.937 19.000 -0.265 0.000 1.136 42 A HN 0.685 nan 8.150 nan 0.000 0.489 43 P HA 0.364 nan 4.420 nan 0.000 0.276 43 P C -2.834 174.492 177.300 0.043 0.000 1.261 43 P CA -1.676 61.286 63.100 -0.229 0.000 0.800 43 P CB -0.080 31.573 31.700 -0.078 0.000 1.066 44 P HA 0.025 nan 4.420 nan 0.000 0.268 44 P C 1.061 178.391 177.300 0.050 0.000 1.208 44 P CA 0.495 63.677 63.100 0.138 0.000 0.777 44 P CB -0.266 31.570 31.700 0.226 0.000 0.875 45 T N 1.007 115.539 114.554 -0.037 0.000 2.833 45 T HA -0.145 4.203 4.350 -0.003 0.000 0.269 45 T C 1.712 176.349 174.700 -0.105 0.000 1.054 45 T CA 1.727 63.792 62.100 -0.059 0.000 1.135 45 T CB -0.580 68.245 68.868 -0.071 0.000 0.869 45 T HN 0.465 nan 8.240 nan 0.000 0.466 46 A N 0.175 122.847 122.820 -0.248 0.000 2.121 46 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 46 A C 1.141 178.498 177.584 -0.379 0.000 1.154 46 A CA 0.966 52.758 52.037 -0.408 0.000 0.679 46 A CB -0.499 18.090 19.000 -0.686 0.000 0.795 46 A HN 0.607 nan 8.150 nan 0.000 0.458 47 Y N -1.499 118.841 120.300 0.067 0.000 2.612 47 Y HA 0.363 4.911 4.550 -0.004 0.000 0.250 47 Y C 1.434 177.437 175.900 0.172 0.000 1.175 47 Y CA -1.342 56.850 58.100 0.152 0.000 1.205 47 Y CB -0.444 38.131 38.460 0.192 0.000 1.201 47 Y HN 0.180 nan 8.280 nan 0.000 0.532 48 I N 0.044 120.723 120.570 0.181 0.000 2.127 48 I HA -0.315 3.853 4.170 -0.003 0.000 0.241 48 I C 2.372 178.563 176.117 0.122 0.000 1.075 48 I CA 1.946 63.308 61.300 0.104 0.000 1.334 48 I CB -0.037 37.989 38.000 0.042 0.000 1.040 48 I HN 0.161 nan 8.210 nan 0.000 0.405 49 D N 0.714 121.196 120.400 0.136 0.000 2.084 49 D HA -0.263 4.375 4.640 -0.003 0.000 0.194 49 D C 2.079 178.481 176.300 0.171 0.000 0.990 49 D CA 1.429 55.504 54.000 0.126 0.000 0.826 49 D CB -0.253 40.615 40.800 0.114 0.000 0.971 49 D HN 0.263 nan 8.370 nan 0.000 0.453 50 F N 1.217 121.238 119.950 0.118 0.000 2.065 50 F HA -0.210 4.315 4.527 -0.004 0.000 0.298 50 F C 2.168 178.032 175.800 0.105 0.000 1.112 50 F CA 2.372 60.447 58.000 0.125 0.000 1.212 50 F CB -0.655 38.464 39.000 0.199 0.000 0.975 50 F HN 0.021 nan 8.300 nan 0.000 0.476 51 A N 0.232 123.153 122.820 0.169 0.000 1.902 51 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 51 A C 2.188 179.740 177.584 -0.053 0.000 1.181 51 A CA 1.814 53.874 52.037 0.039 0.000 0.623 51 A CB -0.810 18.279 19.000 0.148 0.000 0.818 51 A HN 0.428 nan 8.150 nan 0.000 0.443 52 R N 0.107 120.598 120.500 -0.015 0.000 2.096 52 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 52 R C 2.172 178.443 176.300 -0.049 0.000 1.127 52 R CA 2.081 58.168 56.100 -0.021 0.000 0.968 52 R CB -0.619 29.684 30.300 0.004 0.000 0.861 52 R HN 0.692 nan 8.270 nan 0.000 0.440 53 Q N -0.507 119.247 119.800 -0.077 0.000 2.167 53 Q HA -0.086 4.251 4.340 -0.003 0.000 0.202 53 Q C 1.397 177.311 176.000 -0.143 0.000 0.970 53 Q CA 1.148 56.896 55.803 -0.092 0.000 0.855 53 Q CB 0.135 28.826 28.738 -0.079 0.000 0.911 53 Q HN 0.126 nan 8.270 nan 0.000 0.438 54 K N 0.056 120.312 120.400 -0.240 0.000 2.242 54 K HA 0.147 4.465 4.320 -0.003 0.000 0.200 54 K C 0.744 177.276 176.600 -0.114 0.000 1.050 54 K CA 0.219 56.363 56.287 -0.238 0.000 0.981 54 K CB 0.150 32.381 32.500 -0.448 0.000 0.795 54 K HN 0.144 nan 8.250 nan 0.000 0.477 55 L N 2.460 123.639 121.223 -0.074 0.000 2.397 55 L HA 0.066 4.403 4.340 -0.003 0.000 0.271 55 L C 0.772 177.639 176.870 -0.006 0.000 1.148 55 L CA -0.272 54.562 54.840 -0.011 0.000 0.825 55 L CB 0.515 42.584 42.059 0.018 0.000 1.117 55 L HN 0.136 nan 8.230 nan 0.000 0.456 56 D N 4.445 124.851 120.400 0.010 0.000 2.443 56 D HA -0.006 4.632 4.640 -0.003 0.000 0.239 56 D C -1.646 174.665 176.300 0.020 0.000 1.136 56 D CA -1.099 52.910 54.000 0.013 0.000 0.879 56 D CB 1.652 42.464 40.800 0.021 0.000 1.195 56 D HN 0.280 nan 8.370 nan 0.000 0.443 57 P HA -0.167 nan 4.420 nan 0.000 0.221 57 P C 1.110 178.430 177.300 0.034 0.000 1.145 57 P CA 1.295 64.410 63.100 0.024 0.000 0.795 57 P CB -0.074 31.638 31.700 0.020 0.000 0.775 58 K N -0.509 119.911 120.400 0.033 0.000 2.360 58 K HA -0.052 4.266 4.320 -0.003 0.000 0.201 58 K C 0.570 177.194 176.600 0.041 0.000 1.046 58 K CA 0.865 57.175 56.287 0.037 0.000 0.945 58 K CB -0.393 32.127 32.500 0.034 0.000 0.750 58 K HN 0.181 nan 8.250 nan 0.000 0.464 59 I N 1.757 122.353 120.570 0.043 0.000 2.378 59 I HA 0.262 4.430 4.170 -0.003 0.000 0.291 59 I C -0.161 175.982 176.117 0.043 0.000 0.992 59 I CA -1.022 60.303 61.300 0.042 0.000 1.154 59 I CB 1.840 39.879 38.000 0.065 0.000 1.315 59 I HN 0.106 nan 8.210 nan 0.000 0.448 60 A N 6.305 129.155 122.820 0.050 0.000 2.286 60 A HA 0.735 5.053 4.320 -0.003 0.000 0.286 60 A C -0.413 177.206 177.584 0.058 0.000 1.097 60 A CA -0.393 51.707 52.037 0.105 0.000 0.821 60 A CB 0.930 20.082 19.000 0.252 0.000 1.076 60 A HN 0.462 nan 8.150 nan 0.000 0.490 61 V N 0.559 120.522 119.914 0.081 0.000 2.581 61 V HA 0.679 4.796 4.120 -0.003 0.000 0.303 61 V C 0.445 176.591 176.094 0.087 0.000 1.041 61 V CA -0.119 62.185 62.300 0.007 0.000 0.907 61 V CB 1.419 33.228 31.823 -0.023 0.000 0.994 61 V HN 1.213 nan 8.190 nan 0.000 0.442 62 A N 3.228 126.053 122.820 0.009 0.000 2.350 62 A HA 0.932 5.250 4.320 -0.003 0.000 0.324 62 A C 0.035 177.613 177.584 -0.009 0.000 1.118 62 A CA -0.327 51.756 52.037 0.077 0.000 0.783 62 A CB 1.446 20.490 19.000 0.072 0.000 1.236 62 A HN 1.278 nan 8.150 nan 0.000 0.457 63 A N 0.684 123.520 122.820 0.025 0.000 2.351 63 A HA 0.467 4.785 4.320 -0.003 0.000 0.257 63 A C 0.618 178.194 177.584 -0.013 0.000 1.087 63 A CA -0.228 51.806 52.037 -0.005 0.000 0.798 63 A CB 0.184 19.189 19.000 0.008 0.000 1.033 63 A HN 0.890 nan 8.150 nan 0.000 0.488 64 Q N -0.299 119.478 119.800 -0.038 0.000 2.425 64 Q HA 0.070 4.408 4.340 -0.003 0.000 0.204 64 Q C -0.218 175.762 176.000 -0.033 0.000 0.933 64 Q CA 0.438 56.210 55.803 -0.052 0.000 0.939 64 Q CB 0.167 28.855 28.738 -0.083 0.000 1.044 64 Q HN 0.719 nan 8.270 nan 0.000 0.513 65 N N -1.061 117.629 118.700 -0.017 0.000 3.533 65 N HA 0.240 4.978 4.740 -0.003 0.000 0.229 65 N C -1.938 173.577 175.510 0.008 0.000 1.418 65 N CA -0.520 52.527 53.050 -0.006 0.000 0.880 65 N CB 1.148 39.615 38.487 -0.034 0.000 1.415 65 N HN 0.127 nan 8.380 nan 0.000 0.491 66 C N -1.165 118.153 119.300 0.029 0.000 3.320 66 C HA 0.739 5.197 4.460 -0.003 0.000 0.335 66 C C -1.054 174.005 174.990 0.114 0.000 1.430 66 C CA -0.936 58.118 59.018 0.060 0.000 1.271 66 C CB 0.309 28.080 27.740 0.051 0.000 1.609 66 C HN 0.699 nan 8.230 nan 0.000 0.457 67 Y N 1.448 121.723 120.300 -0.041 0.000 2.612 67 Y HA 0.629 5.177 4.550 -0.004 0.000 0.334 67 Y C 1.483 177.351 175.900 -0.054 0.000 1.227 67 Y CA -0.426 57.614 58.100 -0.101 0.000 1.356 67 Y CB 1.196 39.543 38.460 -0.188 0.000 1.534 67 Y HN 0.854 nan 8.280 nan 0.000 0.576 68 K N 0.300 120.262 120.400 -0.729 0.000 2.374 68 K HA 0.420 4.738 4.320 -0.003 0.000 0.202 68 K C -0.952 175.199 176.600 -0.748 0.000 1.040 68 K CA 0.255 56.184 56.287 -0.596 0.000 1.085 68 K CB 0.072 32.128 32.500 -0.739 0.000 0.873 68 K HN 0.259 nan 8.250 nan 0.000 0.539 69 V N -3.630 115.913 119.914 -0.618 0.000 3.141 69 V HA 0.361 4.479 4.120 -0.003 0.000 0.312 69 V C 0.822 176.783 176.094 -0.222 0.000 1.157 69 V CA -0.798 61.124 62.300 -0.630 0.000 1.041 69 V CB 1.522 33.205 31.823 -0.233 0.000 1.071 69 V HN 0.022 nan 8.190 nan 0.000 0.441 70 T N 0.661 115.179 114.554 -0.060 0.000 3.014 70 T HA 0.226 4.574 4.350 -0.003 0.000 0.263 70 T C 0.613 175.393 174.700 0.133 0.000 1.078 70 T CA 0.972 63.184 62.100 0.185 0.000 1.135 70 T CB -0.577 68.409 68.868 0.196 0.000 0.895 70 T HN 0.785 nan 8.240 nan 0.000 0.480 71 N N -0.677 118.092 118.700 0.115 0.000 2.591 71 N HA 0.591 5.329 4.740 -0.003 0.000 0.263 71 N C -0.578 175.039 175.510 0.178 0.000 1.308 71 N CA -0.162 52.964 53.050 0.125 0.000 0.837 71 N CB 2.049 40.583 38.487 0.078 0.000 1.548 71 N HN 0.411 nan 8.380 nan 0.000 0.493 72 G N -0.812 108.098 108.800 0.182 0.000 2.317 72 G HA2 0.458 4.416 3.960 -0.003 0.000 0.293 72 G HA3 0.458 4.416 3.960 -0.003 0.000 0.293 72 G C -1.772 173.077 174.900 -0.085 0.000 1.287 72 G CA -0.201 44.975 45.100 0.127 0.000 0.850 72 G HN 0.548 nan 8.290 nan 0.000 0.515 73 A N -0.019 122.494 122.820 -0.511 0.000 3.078 73 A HA 0.688 5.006 4.320 -0.003 0.000 0.279 73 A C -0.861 176.146 177.584 -0.962 0.000 1.594 73 A CA -0.222 51.478 52.037 -0.563 0.000 1.301 73 A CB -1.045 17.672 19.000 -0.471 0.000 1.162 73 A HN 0.766 nan 8.150 nan 0.000 0.585 74 F N 0.552 120.446 119.950 -0.095 0.000 2.622 74 F HA 0.209 4.734 4.527 -0.003 0.000 0.338 74 F C 0.685 176.385 175.800 -0.166 0.000 1.334 74 F CA -0.628 57.259 58.000 -0.188 0.000 1.179 74 F CB 0.686 39.485 39.000 -0.336 0.000 1.471 74 F HN 0.172 nan 8.300 nan 0.000 0.576 75 T N 1.233 115.758 114.554 -0.047 0.000 2.849 75 T HA 0.320 4.668 4.350 -0.003 0.000 0.289 75 T C 1.176 175.848 174.700 -0.046 0.000 1.010 75 T CA 1.669 63.741 62.100 -0.046 0.000 1.161 75 T CB 0.314 69.148 68.868 -0.057 0.000 0.989 75 T HN 1.006 nan 8.240 nan 0.000 0.523 76 G N 2.712 111.483 108.800 -0.048 0.000 2.175 76 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.244 76 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.244 76 G C -0.049 174.804 174.900 -0.077 0.000 0.982 76 G CA -0.284 44.777 45.100 -0.065 0.000 0.641 76 G HN 0.620 nan 8.290 nan 0.000 0.527 77 E N -0.097 120.064 120.200 -0.063 0.000 2.249 77 E HA 0.770 5.118 4.350 -0.003 0.000 0.263 77 E C 0.518 177.115 176.600 -0.004 0.000 0.950 77 E CA -0.458 55.903 56.400 -0.066 0.000 0.827 77 E CB 2.085 31.693 29.700 -0.154 0.000 1.220 77 E HN 0.833 nan 8.360 nan 0.000 0.411 78 I N -2.406 118.177 120.570 0.022 0.000 2.828 78 I HA 0.566 4.734 4.170 -0.003 0.000 0.302 78 I C -0.180 175.989 176.117 0.086 0.000 1.101 78 I CA -0.866 60.460 61.300 0.044 0.000 1.031 78 I CB 2.243 40.253 38.000 0.017 0.000 1.231 78 I HN 0.369 nan 8.210 nan 0.000 0.427 79 S N 2.535 118.293 115.700 0.095 0.000 2.690 79 S HA 0.616 5.084 4.470 -0.003 0.000 0.291 79 S C -2.125 172.519 174.600 0.074 0.000 1.138 79 S CA -1.384 56.894 58.200 0.129 0.000 1.013 79 S CB 1.504 64.804 63.200 0.167 0.000 1.053 79 S HN 0.577 nan 8.310 nan 0.000 0.539 80 P HA -0.043 nan 4.420 nan 0.000 0.216 80 P C 1.712 178.987 177.300 -0.042 0.000 1.150 80 P CA 1.812 64.883 63.100 -0.048 0.000 0.843 80 P CB -0.461 31.120 31.700 -0.199 0.000 0.787 81 G N -0.830 107.962 108.800 -0.013 0.000 2.442 81 G HA2 -0.274 3.683 3.960 -0.003 0.000 0.219 81 G HA3 -0.274 3.683 3.960 -0.003 0.000 0.219 81 G C 1.437 176.340 174.900 0.005 0.000 1.141 81 G CA 1.014 46.111 45.100 -0.005 0.000 0.763 81 G HN 0.234 nan 8.290 nan 0.000 0.554 82 M N -0.191 119.421 119.600 0.020 0.000 2.132 82 M HA 0.111 4.589 4.480 -0.003 0.000 0.263 82 M C 2.536 178.842 176.300 0.010 0.000 1.065 82 M CA 0.982 56.293 55.300 0.018 0.000 1.122 82 M CB -0.323 32.293 32.600 0.026 0.000 1.365 82 M HN 0.172 nan 8.290 nan 0.000 0.411 83 I N 0.112 120.685 120.570 0.005 0.000 2.163 83 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 83 I C 2.607 178.721 176.117 -0.006 0.000 1.085 83 I CA 1.339 62.640 61.300 0.002 0.000 1.347 83 I CB -0.482 37.517 38.000 -0.001 0.000 1.044 83 I HN 0.243 nan 8.210 nan 0.000 0.408 84 K N 0.320 120.707 120.400 -0.021 0.000 2.097 84 K HA -0.254 4.064 4.320 -0.003 0.000 0.206 84 K C 1.710 178.300 176.600 -0.016 0.000 1.049 84 K CA 1.907 58.176 56.287 -0.030 0.000 0.933 84 K CB -0.399 32.072 32.500 -0.049 0.000 0.717 84 K HN 0.301 nan 8.250 nan 0.000 0.442 85 D N 0.016 120.411 120.400 -0.007 0.000 2.218 85 D HA -0.125 4.513 4.640 -0.003 0.000 0.204 85 D C 1.231 177.534 176.300 0.006 0.000 0.976 85 D CA 0.845 54.845 54.000 0.000 0.000 0.853 85 D CB 0.074 40.877 40.800 0.005 0.000 0.939 85 D HN 0.120 nan 8.370 nan 0.000 0.481 86 C N -0.512 118.794 119.300 0.010 0.000 2.576 86 C HA 0.488 4.946 4.460 -0.003 0.000 0.267 86 C C 1.887 176.886 174.990 0.015 0.000 1.364 86 C CA 0.420 59.448 59.018 0.018 0.000 1.723 86 C CB -0.987 26.768 27.740 0.025 0.000 1.778 86 C HN 0.632 nan 8.230 nan 0.000 0.572 87 G N 0.441 109.245 108.800 0.006 0.000 2.157 87 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.248 87 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.248 87 G C 0.146 175.052 174.900 0.009 0.000 0.979 87 G CA 0.235 45.338 45.100 0.005 0.000 0.650 87 G HN 0.897 nan 8.290 nan 0.000 0.529 88 A N -0.066 122.761 122.820 0.012 0.000 2.322 88 A HA 0.773 5.091 4.320 -0.003 0.000 0.269 88 A C 1.339 178.929 177.584 0.010 0.000 1.094 88 A CA 1.200 53.255 52.037 0.029 0.000 0.807 88 A CB 0.590 19.609 19.000 0.031 0.000 1.047 88 A HN 1.443 nan 8.150 nan 0.000 0.487 89 T N -2.827 111.746 114.554 0.032 0.000 3.043 89 T HA 0.314 4.662 4.350 -0.003 0.000 0.272 89 T C -0.324 174.212 174.700 -0.274 0.000 0.990 89 T CA -0.134 61.897 62.100 -0.115 0.000 0.897 89 T CB -0.240 68.542 68.868 -0.143 0.000 1.111 89 T HN 0.562 nan 8.240 nan 0.000 0.529 90 W N 0.124 121.424 121.300 0.001 0.000 2.962 90 W HA 0.752 5.410 4.660 -0.003 0.000 0.341 90 W C -1.296 175.218 176.519 -0.009 0.000 1.155 90 W CA -1.070 56.282 57.345 0.012 0.000 1.165 90 W CB 1.990 31.486 29.460 0.059 0.000 1.435 90 W HN -0.046 nan 8.180 nan 0.000 0.546 91 V N 2.493 122.569 119.914 0.269 0.000 2.760 91 V HA 0.640 4.757 4.120 -0.003 0.000 0.309 91 V C -1.354 174.832 176.094 0.153 0.000 1.077 91 V CA -1.002 61.387 62.300 0.148 0.000 0.910 91 V CB 1.993 33.855 31.823 0.065 0.000 1.008 91 V HN 0.317 nan 8.190 nan 0.000 0.424 92 V N 7.737 127.710 119.914 0.098 0.000 2.461 92 V HA 0.474 4.592 4.120 -0.003 0.000 0.275 92 V C -0.007 176.129 176.094 0.069 0.000 1.047 92 V CA -0.166 62.185 62.300 0.085 0.000 0.955 92 V CB 1.058 32.921 31.823 0.065 0.000 0.988 92 V HN 0.674 nan 8.190 nan 0.000 0.471 93 L N 3.534 124.797 121.223 0.066 0.000 2.381 93 L HA 0.733 5.071 4.340 -0.003 0.000 0.268 93 L C 0.991 177.887 176.870 0.043 0.000 0.997 93 L CA -0.338 54.528 54.840 0.044 0.000 0.818 93 L CB 1.968 44.037 42.059 0.018 0.000 1.310 93 L HN 0.828 nan 8.230 nan 0.000 0.416 94 G N 0.300 109.122 108.800 0.037 0.000 2.153 94 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.252 94 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.252 94 G C 0.345 175.258 174.900 0.020 0.000 0.994 94 G CA 0.113 45.220 45.100 0.013 0.000 0.698 94 G HN 0.796 nan 8.290 nan 0.000 0.521 95 H N 1.288 120.351 119.070 -0.012 0.000 3.038 95 H HA 0.193 4.747 4.556 -0.003 0.000 0.338 95 H C 2.150 177.471 175.328 -0.012 0.000 1.041 95 H CA 1.225 57.270 56.048 -0.005 0.000 1.394 95 H CB 0.856 30.626 29.762 0.012 0.000 1.357 95 H HN 0.423 nan 8.280 nan 0.000 0.600 96 S N 3.159 118.626 115.700 -0.387 0.000 2.392 96 S HA -0.239 4.229 4.470 -0.003 0.000 0.232 96 S C 1.579 176.245 174.600 0.110 0.000 1.041 96 S CA 1.760 59.904 58.200 -0.093 0.000 1.026 96 S CB -0.174 62.967 63.200 -0.099 0.000 0.845 96 S HN 0.771 nan 8.310 nan 0.000 0.465 97 E N 0.748 121.158 120.200 0.350 0.000 2.106 97 E HA -0.014 4.334 4.350 -0.003 0.000 0.192 97 E C 2.491 179.276 176.600 0.310 0.000 0.984 97 E CA 0.773 57.360 56.400 0.312 0.000 0.806 97 E CB -0.018 29.893 29.700 0.352 0.000 0.750 97 E HN 0.328 nan 8.360 nan 0.000 0.458 98 R N 0.665 121.344 120.500 0.299 0.000 2.075 98 R HA -0.022 4.316 4.340 -0.003 0.000 0.232 98 R C 2.157 178.523 176.300 0.111 0.000 1.126 98 R CA 1.109 57.365 56.100 0.261 0.000 0.963 98 R CB -0.460 29.923 30.300 0.139 0.000 0.858 98 R HN 0.192 nan 8.270 nan 0.000 0.435 99 R N -0.483 119.962 120.500 -0.091 0.000 2.073 99 R HA -0.039 4.299 4.340 -0.003 0.000 0.229 99 R C 1.896 177.979 176.300 -0.361 0.000 1.120 99 R CA 1.130 57.027 56.100 -0.338 0.000 0.967 99 R CB -0.120 29.751 30.300 -0.714 0.000 0.862 99 R HN 0.397 nan 8.270 nan 0.000 0.436 100 H N -1.212 117.877 119.070 0.031 0.000 2.604 100 H HA 0.148 4.703 4.556 -0.002 0.000 0.273 100 H C 2.066 177.346 175.328 -0.080 0.000 0.971 100 H CA 0.576 56.614 56.048 -0.016 0.000 1.249 100 H CB 0.421 30.171 29.762 -0.020 0.000 1.449 100 H HN -0.037 nan 8.280 nan 0.000 0.512 101 V N 0.138 120.009 119.914 -0.071 0.000 2.500 101 V HA -0.083 4.035 4.120 -0.003 0.000 0.243 101 V C 1.390 177.163 176.094 -0.534 0.000 1.039 101 V CA 1.271 63.339 62.300 -0.387 0.000 1.053 101 V CB -0.343 31.082 31.823 -0.663 0.000 0.695 101 V HN 0.128 nan 8.190 nan 0.000 0.463 102 F N 0.495 120.458 119.950 0.021 0.000 2.678 102 F HA 0.524 5.049 4.527 -0.002 0.000 0.305 102 F C 1.786 177.587 175.800 0.003 0.000 1.090 102 F CA 0.421 58.427 58.000 0.011 0.000 1.272 102 F CB -0.115 38.890 39.000 0.008 0.000 1.060 102 F HN 0.236 nan 8.300 nan 0.000 0.576 103 G N 0.922 109.779 108.800 0.094 0.000 2.160 103 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.251 103 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.251 103 G C 0.034 174.963 174.900 0.049 0.000 1.008 103 G CA -0.215 44.919 45.100 0.055 0.000 0.724 103 G HN 0.405 nan 8.290 nan 0.000 0.514 104 E N 1.148 121.377 120.200 0.047 0.000 2.366 104 E HA 0.359 4.707 4.350 -0.003 0.000 0.266 104 E C 1.111 177.708 176.600 -0.005 0.000 1.015 104 E CA 0.484 56.903 56.400 0.030 0.000 0.906 104 E CB 0.640 30.359 29.700 0.033 0.000 0.979 104 E HN 0.584 nan 8.360 nan 0.000 0.443 105 S N 2.577 118.280 115.700 0.005 0.000 2.617 105 S HA 0.068 4.536 4.470 -0.003 0.000 0.269 105 S C 0.745 175.338 174.600 -0.012 0.000 1.292 105 S CA -0.806 57.393 58.200 -0.002 0.000 1.010 105 S CB 1.259 64.463 63.200 0.008 0.000 0.944 105 S HN 0.439 nan 8.310 nan 0.000 0.536 106 D N 0.826 121.221 120.400 -0.009 0.000 2.123 106 D HA -0.175 4.463 4.640 -0.003 0.000 0.196 106 D C 1.712 178.003 176.300 -0.015 0.000 0.992 106 D CA 1.715 55.708 54.000 -0.011 0.000 0.833 106 D CB -0.171 40.629 40.800 -0.001 0.000 0.954 106 D HN 0.890 nan 8.370 nan 0.000 0.455 107 E N 0.374 120.567 120.200 -0.012 0.000 2.051 107 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 107 E C 2.252 178.828 176.600 -0.040 0.000 0.991 107 E CA 0.607 56.995 56.400 -0.019 0.000 0.799 107 E CB -0.070 29.623 29.700 -0.012 0.000 0.748 107 E HN 0.085 nan 8.360 nan 0.000 0.449 108 L N 0.987 122.186 121.223 -0.040 0.000 2.046 108 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 108 L C 2.138 178.963 176.870 -0.075 0.000 1.077 108 L CA 1.419 56.218 54.840 -0.068 0.000 0.747 108 L CB -0.414 41.624 42.059 -0.035 0.000 0.896 108 L HN 0.242 nan 8.230 nan 0.000 0.432 109 I N 0.157 120.699 120.570 -0.047 0.000 2.208 109 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 109 I C 2.561 178.646 176.117 -0.054 0.000 1.097 109 I CA 1.451 62.725 61.300 -0.043 0.000 1.363 109 I CB -2.226 35.756 38.000 -0.030 0.000 1.051 109 I HN 0.425 nan 8.210 nan 0.000 0.413 110 G N 0.087 108.857 108.800 -0.051 0.000 2.422 110 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.218 110 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.218 110 G C 1.593 176.452 174.900 -0.068 0.000 1.146 110 G CA 0.344 45.412 45.100 -0.053 0.000 0.769 110 G HN 0.431 nan 8.290 nan 0.000 0.547 111 Q N 0.035 119.783 119.800 -0.086 0.000 2.119 111 Q HA -0.016 4.322 4.340 -0.003 0.000 0.201 111 Q C 2.588 178.522 176.000 -0.109 0.000 0.972 111 Q CA 1.169 56.906 55.803 -0.110 0.000 0.847 111 Q CB -0.083 28.558 28.738 -0.160 0.000 0.903 111 Q HN 0.416 nan 8.270 nan 0.000 0.433 112 K N -0.016 120.313 120.400 -0.119 0.000 2.057 112 K HA -0.111 4.207 4.320 -0.003 0.000 0.206 112 K C 2.111 178.681 176.600 -0.050 0.000 1.050 112 K CA 1.244 57.479 56.287 -0.087 0.000 0.935 112 K CB -0.125 32.328 32.500 -0.079 0.000 0.715 112 K HN 0.006 nan 8.250 nan 0.000 0.439 113 V N 1.655 121.531 119.914 -0.064 0.000 2.255 113 V HA -0.313 3.805 4.120 -0.003 0.000 0.247 113 V C 2.412 178.452 176.094 -0.090 0.000 1.051 113 V CA 2.185 64.436 62.300 -0.080 0.000 1.018 113 V CB -0.802 30.963 31.823 -0.098 0.000 0.641 113 V HN 0.396 nan 8.190 nan 0.000 0.445 114 A N -0.619 122.155 122.820 -0.076 0.000 1.892 114 A HA -0.343 3.975 4.320 -0.003 0.000 0.218 114 A C 2.135 179.698 177.584 -0.034 0.000 1.188 114 A CA 2.614 54.612 52.037 -0.065 0.000 0.631 114 A CB -0.895 18.076 19.000 -0.048 0.000 0.822 114 A HN 0.769 nan 8.150 nan 0.000 0.447 115 H N -0.206 118.798 119.070 -0.111 0.000 2.357 115 H HA 0.129 4.683 4.556 -0.004 0.000 0.301 115 H C 2.188 177.462 175.328 -0.090 0.000 1.082 115 H CA 1.713 57.700 56.048 -0.102 0.000 1.342 115 H CB -0.395 29.293 29.762 -0.124 0.000 1.389 115 H HN 0.374 nan 8.280 nan 0.000 0.511 116 A N 0.653 123.353 122.820 -0.200 0.000 1.883 116 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 116 A C 2.562 180.013 177.584 -0.222 0.000 1.186 116 A CA 1.685 53.585 52.037 -0.229 0.000 0.624 116 A CB -0.978 17.952 19.000 -0.115 0.000 0.822 116 A HN 0.475 nan 8.150 nan 0.000 0.444 117 L N 0.327 121.444 121.223 -0.177 0.000 2.093 117 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 117 L C 2.978 179.751 176.870 -0.163 0.000 1.085 117 L CA 1.485 56.223 54.840 -0.169 0.000 0.755 117 L CB -0.440 41.523 42.059 -0.161 0.000 0.904 117 L HN 0.626 nan 8.230 nan 0.000 0.435 118 S N -0.853 114.750 115.700 -0.161 0.000 2.419 118 S HA -0.145 4.323 4.470 -0.003 0.000 0.233 118 S C 1.590 176.094 174.600 -0.160 0.000 1.016 118 S CA 0.889 59.011 58.200 -0.131 0.000 0.974 118 S CB -0.180 62.975 63.200 -0.074 0.000 0.786 118 S HN 0.400 nan 8.310 nan 0.000 0.492 119 E N 0.652 120.706 120.200 -0.244 0.000 2.465 119 E HA 0.234 4.582 4.350 -0.003 0.000 0.191 119 E C 1.228 177.729 176.600 -0.166 0.000 1.053 119 E CA 0.495 56.763 56.400 -0.219 0.000 0.869 119 E CB 0.179 29.685 29.700 -0.324 0.000 0.977 119 E HN 0.730 nan 8.360 nan 0.000 0.483 120 G N 1.397 110.099 108.800 -0.164 0.000 2.141 120 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.242 120 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.242 120 G C 0.253 175.037 174.900 -0.194 0.000 0.982 120 G CA 0.042 45.049 45.100 -0.155 0.000 0.662 120 G HN 0.211 nan 8.290 nan 0.000 0.527 121 L N 0.678 121.776 121.223 -0.208 0.000 2.399 121 L HA 0.625 4.963 4.340 -0.003 0.000 0.266 121 L C 1.468 178.140 176.870 -0.330 0.000 1.114 121 L CA -0.261 54.431 54.840 -0.245 0.000 0.804 121 L CB 1.044 43.003 42.059 -0.166 0.000 1.146 121 L HN 0.206 nan 8.230 nan 0.000 0.451 122 G N 1.190 109.647 108.800 -0.570 0.000 2.539 122 G HA2 0.459 4.417 3.960 -0.003 0.000 0.258 122 G HA3 0.459 4.417 3.960 -0.003 0.000 0.258 122 G C -0.819 174.021 174.900 -0.099 0.000 1.202 122 G CA -0.298 44.371 45.100 -0.719 0.000 0.851 122 G HN 0.317 nan 8.290 nan 0.000 0.556 123 V N 1.960 121.955 119.914 0.136 0.000 2.487 123 V HA 0.323 4.441 4.120 -0.003 0.000 0.298 123 V C -0.144 176.135 176.094 0.307 0.000 1.028 123 V CA -0.522 61.907 62.300 0.214 0.000 0.860 123 V CB 1.724 33.564 31.823 0.029 0.000 0.991 123 V HN 0.618 nan 8.190 nan 0.000 0.427 124 I N 4.557 125.270 120.570 0.237 0.000 2.287 124 I HA 0.537 4.705 4.170 -0.003 0.000 0.290 124 I C 0.613 176.760 176.117 0.050 0.000 1.069 124 I CA -0.116 61.222 61.300 0.063 0.000 1.237 124 I CB 1.175 39.180 38.000 0.008 0.000 1.418 124 I HN 0.680 nan 8.210 nan 0.000 0.481 125 A N 6.364 129.202 122.820 0.029 0.000 2.260 125 A HA 0.542 4.860 4.320 -0.003 0.000 0.308 125 A C -0.350 177.243 177.584 0.016 0.000 1.254 125 A CA -0.359 51.690 52.037 0.020 0.000 0.874 125 A CB 0.248 19.254 19.000 0.009 0.000 1.153 125 A HN 0.759 nan 8.150 nan 0.000 0.527 126 C N 3.442 122.746 119.300 0.008 0.000 2.341 126 C HA 0.774 5.232 4.460 -0.003 0.000 0.338 126 C C 0.395 175.374 174.990 -0.019 0.000 1.257 126 C CA -0.466 58.541 59.018 -0.019 0.000 1.883 126 C CB -0.463 27.243 27.740 -0.057 0.000 2.334 126 C HN 0.784 nan 8.230 nan 0.000 0.524 127 I N 0.389 120.957 120.570 -0.003 0.000 3.074 127 I HA 1.031 5.199 4.170 -0.003 0.000 0.310 127 I C -0.219 175.933 176.117 0.058 0.000 1.153 127 I CA -0.511 60.811 61.300 0.037 0.000 0.993 127 I CB 2.325 40.363 38.000 0.064 0.000 1.237 127 I HN 0.834 nan 8.210 nan 0.000 0.443 128 G N 2.195 111.062 108.800 0.112 0.000 2.376 128 G HA2 0.338 4.296 3.960 -0.003 0.000 0.302 128 G HA3 0.338 4.296 3.960 -0.003 0.000 0.302 128 G C -2.042 172.959 174.900 0.168 0.000 1.586 128 G CA -0.649 44.532 45.100 0.135 0.000 0.907 128 G HN 1.009 nan 8.290 nan 0.000 0.655 129 E N 1.175 121.516 120.200 0.235 0.000 2.202 129 E HA 0.544 4.891 4.350 -0.003 0.000 0.272 129 E C -0.467 176.233 176.600 0.166 0.000 0.951 129 E CA -0.588 55.914 56.400 0.169 0.000 0.813 129 E CB 2.081 31.860 29.700 0.130 0.000 1.151 129 E HN 0.486 nan 8.360 nan 0.000 0.398 130 K N 1.304 121.721 120.400 0.027 0.000 2.102 130 K HA 0.125 4.443 4.320 -0.003 0.000 0.244 130 K C 1.071 177.728 176.600 0.095 0.000 1.021 130 K CA -0.649 55.631 56.287 -0.012 0.000 0.913 130 K CB 0.702 33.103 32.500 -0.165 0.000 1.062 130 K HN 0.309 nan 8.250 nan 0.000 0.485 131 L N 2.059 123.350 121.223 0.114 0.000 2.017 131 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 131 L C 1.749 178.637 176.870 0.031 0.000 1.073 131 L CA 2.082 56.999 54.840 0.128 0.000 0.745 131 L CB -0.637 41.500 42.059 0.130 0.000 0.894 131 L HN 0.815 nan 8.230 nan 0.000 0.432 132 D N -1.222 119.182 120.400 0.008 0.000 2.178 132 D HA -0.239 4.399 4.640 -0.003 0.000 0.201 132 D C 1.725 178.013 176.300 -0.020 0.000 0.980 132 D CA 1.603 55.597 54.000 -0.009 0.000 0.842 132 D CB -0.482 40.311 40.800 -0.010 0.000 0.948 132 D HN 0.563 nan 8.370 nan 0.000 0.472 133 E N 0.033 120.222 120.200 -0.019 0.000 2.072 133 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 133 E C 2.246 178.810 176.600 -0.060 0.000 0.982 133 E CA 0.610 56.993 56.400 -0.028 0.000 0.803 133 E CB -0.053 29.639 29.700 -0.013 0.000 0.755 133 E HN 0.184 nan 8.360 nan 0.000 0.453 134 R N 1.356 121.807 120.500 -0.082 0.000 2.083 134 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 134 R C 1.864 178.074 176.300 -0.150 0.000 1.137 134 R CA 1.643 57.636 56.100 -0.178 0.000 0.951 134 R CB 0.056 30.160 30.300 -0.325 0.000 0.851 134 R HN 0.131 nan 8.270 nan 0.000 0.434 135 E N -0.777 119.363 120.200 -0.100 0.000 2.285 135 E HA -0.065 4.283 4.350 -0.003 0.000 0.194 135 E C 1.321 177.886 176.600 -0.059 0.000 0.997 135 E CA 0.728 57.082 56.400 -0.077 0.000 0.845 135 E CB 0.171 29.843 29.700 -0.046 0.000 0.782 135 E HN 0.444 nan 8.360 nan 0.000 0.491 136 A N 0.277 123.066 122.820 -0.052 0.000 2.238 136 A HA 0.246 4.564 4.320 -0.003 0.000 0.208 136 A C 1.615 179.170 177.584 -0.048 0.000 1.177 136 A CA 0.723 52.736 52.037 -0.040 0.000 0.804 136 A CB -0.361 18.622 19.000 -0.029 0.000 0.823 136 A HN 0.303 nan 8.150 nan 0.000 0.482 137 G N -0.061 108.698 108.800 -0.069 0.000 2.148 137 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.254 137 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.254 137 G C 0.527 175.380 174.900 -0.078 0.000 0.981 137 G CA 0.477 45.532 45.100 -0.075 0.000 0.670 137 G HN 1.355 nan 8.290 nan 0.000 0.528 138 I N -2.955 117.567 120.570 -0.080 0.000 3.816 138 I HA 0.394 4.562 4.170 -0.003 0.000 0.334 138 I C 1.596 177.644 176.117 -0.115 0.000 1.551 138 I CA 0.311 61.563 61.300 -0.081 0.000 1.153 138 I CB -0.084 37.889 38.000 -0.047 0.000 1.197 138 I HN -0.104 nan 8.210 nan 0.000 0.439 139 T N 1.652 116.119 114.554 -0.146 0.000 2.620 139 T HA -0.228 4.120 4.350 -0.003 0.000 0.267 139 T C 1.609 176.137 174.700 -0.287 0.000 1.044 139 T CA 2.678 64.674 62.100 -0.173 0.000 1.161 139 T CB -0.169 68.581 68.868 -0.197 0.000 0.862 139 T HN 0.605 nan 8.240 nan 0.000 0.438 140 E N 0.455 120.423 120.200 -0.386 0.000 2.031 140 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 140 E C 2.352 178.579 176.600 -0.622 0.000 0.994 140 E CA 1.041 56.969 56.400 -0.787 0.000 0.800 140 E CB -0.156 29.205 29.700 -0.566 0.000 0.752 140 E HN 0.407 nan 8.360 nan 0.000 0.447 141 K N 1.042 121.308 120.400 -0.224 0.000 2.044 141 K HA -0.196 4.122 4.320 -0.003 0.000 0.210 141 K C 2.104 178.670 176.600 -0.058 0.000 1.049 141 K CA 1.482 57.739 56.287 -0.050 0.000 0.927 141 K CB -0.087 32.410 32.500 -0.005 0.000 0.713 141 K HN -0.022 nan 8.250 nan 0.000 0.443 142 V N 1.210 121.069 119.914 -0.092 0.000 2.261 142 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 142 V C 2.403 178.462 176.094 -0.058 0.000 1.047 142 V CA 1.882 64.155 62.300 -0.045 0.000 1.015 142 V CB -0.292 31.521 31.823 -0.017 0.000 0.642 142 V HN 0.467 nan 8.190 nan 0.000 0.446 143 V N -2.919 116.917 119.914 -0.131 0.000 2.548 143 V HA -0.135 3.983 4.120 -0.003 0.000 0.249 143 V C 2.315 178.346 176.094 -0.105 0.000 1.055 143 V CA 1.616 63.856 62.300 -0.101 0.000 1.065 143 V CB -1.017 30.747 31.823 -0.099 0.000 0.681 143 V HN 0.328 nan 8.190 nan 0.000 0.462 144 F N 1.523 121.314 119.950 -0.265 0.000 2.146 144 F HA 0.099 4.625 4.527 -0.001 0.000 0.298 144 F C 2.606 178.155 175.800 -0.418 0.000 1.096 144 F CA 1.289 58.969 58.000 -0.532 0.000 1.275 144 F CB -1.000 37.838 39.000 -0.269 0.000 1.008 144 F HN 0.273 nan 8.300 nan 0.000 0.480 145 E N -0.231 119.977 120.200 0.015 0.000 2.106 145 E HA -0.198 4.150 4.350 -0.003 0.000 0.192 145 E C 2.108 178.689 176.600 -0.031 0.000 0.984 145 E CA 0.888 57.300 56.400 0.019 0.000 0.806 145 E CB -0.208 29.522 29.700 0.049 0.000 0.750 145 E HN 0.522 nan 8.360 nan 0.000 0.458 146 Q N -0.039 119.731 119.800 -0.049 0.000 2.084 146 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 146 Q C 2.178 178.125 176.000 -0.087 0.000 0.978 146 Q CA 1.791 57.567 55.803 -0.046 0.000 0.844 146 Q CB -0.057 28.669 28.738 -0.022 0.000 0.898 146 Q HN 0.191 nan 8.270 nan 0.000 0.426 147 T N 0.930 115.363 114.554 -0.203 0.000 2.821 147 T HA -0.130 4.217 4.350 -0.003 0.000 0.267 147 T C 1.654 176.199 174.700 -0.258 0.000 1.046 147 T CA 1.115 63.046 62.100 -0.282 0.000 1.139 147 T CB -0.086 68.449 68.868 -0.556 0.000 0.871 147 T HN 0.235 nan 8.240 nan 0.000 0.454 148 K N 0.974 121.194 120.400 -0.300 0.000 2.063 148 K HA -0.103 4.215 4.320 -0.003 0.000 0.208 148 K C 2.156 178.826 176.600 0.117 0.000 1.048 148 K CA 1.170 57.510 56.287 0.089 0.000 0.928 148 K CB -0.297 32.325 32.500 0.203 0.000 0.713 148 K HN 0.151 nan 8.250 nan 0.000 0.442 149 V N 1.563 121.502 119.914 0.041 0.000 2.358 149 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 149 V C 2.284 178.390 176.094 0.020 0.000 1.047 149 V CA 1.681 64.001 62.300 0.033 0.000 1.035 149 V CB -0.319 31.509 31.823 0.009 0.000 0.658 149 V HN 0.307 nan 8.190 nan 0.000 0.452 150 I N 0.606 121.182 120.570 0.010 0.000 2.127 150 I HA -0.265 3.903 4.170 -0.003 0.000 0.241 150 I C 2.680 178.786 176.117 -0.018 0.000 1.075 150 I CA 1.741 63.028 61.300 -0.021 0.000 1.334 150 I CB -0.645 37.349 38.000 -0.010 0.000 1.040 150 I HN 0.275 nan 8.210 nan 0.000 0.405 151 A N 0.136 123.056 122.820 0.167 0.000 1.978 151 A HA -0.242 4.076 4.320 -0.003 0.000 0.220 151 A C 1.870 179.561 177.584 0.179 0.000 1.170 151 A CA 2.033 54.277 52.037 0.346 0.000 0.636 151 A CB -0.605 18.826 19.000 0.718 0.000 0.810 151 A HN 0.374 nan 8.150 nan 0.000 0.448 152 D N 0.032 120.513 120.400 0.135 0.000 2.310 152 D HA -0.059 4.579 4.640 -0.003 0.000 0.212 152 D C 0.781 177.089 176.300 0.014 0.000 0.965 152 D CA 0.707 54.757 54.000 0.083 0.000 0.879 152 D CB -0.170 40.675 40.800 0.076 0.000 0.921 152 D HN 0.445 nan 8.370 nan 0.000 0.510 153 N N -0.048 118.630 118.700 -0.036 0.000 2.234 153 N HA 0.062 4.800 4.740 -0.003 0.000 0.227 153 N C -0.740 174.673 175.510 -0.160 0.000 1.151 153 N CA 0.055 53.056 53.050 -0.082 0.000 0.865 153 N CB 2.191 40.631 38.487 -0.078 0.000 1.066 153 N HN -0.066 nan 8.380 nan 0.000 0.515 154 V N 1.468 121.248 119.914 -0.224 0.000 2.444 154 V HA 0.250 4.368 4.120 -0.003 0.000 0.294 154 V C 0.513 176.458 176.094 -0.247 0.000 1.022 154 V CA -0.529 61.530 62.300 -0.401 0.000 0.850 154 V CB 2.323 33.558 31.823 -0.979 0.000 0.992 154 V HN -0.155 nan 8.190 nan 0.000 0.426 155 K N 1.766 122.065 120.400 -0.167 0.000 2.099 155 K HA 0.146 4.464 4.320 -0.003 0.000 0.203 155 K C 0.604 177.193 176.600 -0.018 0.000 1.047 155 K CA 0.721 56.975 56.287 -0.055 0.000 0.963 155 K CB 0.035 32.512 32.500 -0.039 0.000 0.759 155 K HN 0.687 nan 8.250 nan 0.000 0.451 156 D N -0.810 119.544 120.400 -0.077 0.000 2.441 156 D HA 0.099 4.737 4.640 -0.003 0.000 0.231 156 D C -0.212 176.075 176.300 -0.021 0.000 1.073 156 D CA -0.482 53.520 54.000 0.003 0.000 0.850 156 D CB 0.180 40.972 40.800 -0.014 0.000 1.062 156 D HN -0.042 nan 8.370 nan 0.000 0.524 157 W N 2.269 123.574 121.300 0.008 0.000 3.077 157 W HA -0.036 4.621 4.660 -0.004 0.000 0.245 157 W C 2.424 178.955 176.519 0.020 0.000 1.316 157 W CA 0.553 57.909 57.345 0.018 0.000 1.537 157 W CB 0.007 29.483 29.460 0.027 0.000 1.131 157 W HN 0.502 nan 8.180 nan 0.000 0.695 158 S N 0.362 116.175 115.700 0.189 0.000 2.419 158 S HA -0.154 4.314 4.470 -0.003 0.000 0.233 158 S C 1.410 176.067 174.600 0.095 0.000 1.016 158 S CA 0.951 59.230 58.200 0.133 0.000 0.974 158 S CB -0.230 63.020 63.200 0.083 0.000 0.786 158 S HN 0.284 nan 8.310 nan 0.000 0.492 159 K N 0.972 121.387 120.400 0.025 0.000 2.437 159 K HA 0.361 4.679 4.320 -0.003 0.000 0.205 159 K C -0.780 175.822 176.600 0.003 0.000 1.026 159 K CA -0.074 56.172 56.287 -0.069 0.000 1.153 159 K CB 0.919 33.311 32.500 -0.180 0.000 0.863 159 K HN 0.253 nan 8.250 nan 0.000 0.502 160 V N 1.345 121.327 119.914 0.112 0.000 2.680 160 V HA 0.362 4.480 4.120 -0.003 0.000 0.309 160 V C -0.319 175.895 176.094 0.200 0.000 1.052 160 V CA -0.937 61.444 62.300 0.136 0.000 0.908 160 V CB 2.332 34.135 31.823 -0.034 0.000 1.001 160 V HN -0.190 nan 8.190 nan 0.000 0.431 161 V N 4.894 124.871 119.914 0.104 0.000 2.588 161 V HA 0.466 4.584 4.120 -0.003 0.000 0.304 161 V C -0.558 175.516 176.094 -0.034 0.000 1.042 161 V CA -0.657 61.585 62.300 -0.098 0.000 0.877 161 V CB 2.067 33.525 31.823 -0.609 0.000 0.996 161 V HN 0.551 nan 8.190 nan 0.000 0.425 162 L N 3.756 124.985 121.223 0.010 0.000 2.289 162 L HA 0.760 5.098 4.340 -0.003 0.000 0.285 162 L C 0.258 177.117 176.870 -0.018 0.000 1.049 162 L CA -0.090 54.771 54.840 0.035 0.000 0.804 162 L CB 1.577 43.690 42.059 0.090 0.000 1.195 162 L HN 0.832 nan 8.230 nan 0.000 0.428 163 A N 4.642 127.461 122.820 -0.003 0.000 2.319 163 A HA 0.387 4.705 4.320 -0.003 0.000 0.310 163 A C -1.314 176.290 177.584 0.034 0.000 1.152 163 A CA -0.489 51.554 52.037 0.010 0.000 0.783 163 A CB 0.735 19.732 19.000 -0.005 0.000 1.184 163 A HN 0.566 nan 8.150 nan 0.000 0.474 164 Y N 2.134 122.393 120.300 -0.068 0.000 2.350 164 Y HA 0.437 4.984 4.550 -0.005 0.000 0.340 164 Y C -0.045 175.828 175.900 -0.044 0.000 1.006 164 Y CA -0.322 57.750 58.100 -0.046 0.000 1.166 164 Y CB 0.762 39.181 38.460 -0.068 0.000 1.168 164 Y HN 0.677 nan 8.280 nan 0.000 0.502 165 E N 8.804 128.544 120.200 -0.767 0.000 2.129 165 E HA 0.234 4.582 4.350 -0.003 0.000 0.268 165 E C -2.562 173.450 176.600 -0.980 0.000 0.900 165 E CA -2.326 53.620 56.400 -0.757 0.000 0.755 165 E CB 1.222 30.647 29.700 -0.458 0.000 1.117 165 E HN 0.449 nan 8.360 nan 0.000 0.410 166 P HA 0.027 nan 4.420 nan 0.000 0.238 166 P C 0.770 177.622 177.300 -0.746 0.000 1.794 166 P CA -0.019 62.637 63.100 -0.741 0.000 1.088 166 P CB 0.361 31.681 31.700 -0.634 0.000 1.923 167 V N 2.296 121.984 119.914 -0.376 0.000 2.490 167 V HA -0.182 3.936 4.120 -0.003 0.000 0.250 167 V C 2.307 178.288 176.094 -0.189 0.000 1.061 167 V CA 1.650 63.802 62.300 -0.246 0.000 1.064 167 V CB -1.381 30.358 31.823 -0.141 0.000 0.670 167 V HN 0.548 nan 8.190 nan 0.000 0.461 168 W N 1.085 122.340 121.300 -0.075 0.000 2.387 168 W HA -0.052 4.609 4.660 0.002 0.000 0.272 168 W C 1.683 178.189 176.519 -0.022 0.000 1.224 168 W CA 0.969 58.288 57.345 -0.043 0.000 1.210 168 W CB -0.815 28.640 29.460 -0.009 0.000 1.125 168 W HN 0.336 nan 8.180 nan 0.000 0.572 169 A N 0.706 123.148 122.820 -0.630 0.000 2.345 169 A HA 0.330 4.648 4.320 -0.003 0.000 0.225 169 A C 0.533 177.952 177.584 -0.275 0.000 1.243 169 A CA -0.266 51.466 52.037 -0.508 0.000 0.875 169 A CB -0.536 17.909 19.000 -0.925 0.000 0.929 169 A HN 0.210 nan 8.150 nan 0.000 0.502 170 I N 0.573 121.015 120.570 -0.213 0.000 2.306 170 I HA 0.372 4.540 4.170 -0.003 0.000 0.288 170 I C 1.272 177.343 176.117 -0.077 0.000 1.036 170 I CA 0.091 61.307 61.300 -0.139 0.000 1.221 170 I CB 0.816 38.733 38.000 -0.137 0.000 1.385 170 I HN 0.365 nan 8.210 nan 0.000 0.472 171 G N 4.143 112.910 108.800 -0.056 0.000 2.249 171 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.273 171 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.273 171 G C 0.649 175.538 174.900 -0.018 0.000 1.036 171 G CA 0.812 45.894 45.100 -0.031 0.000 0.824 171 G HN 0.730 nan 8.290 nan 0.000 0.504 172 T N -3.957 110.591 114.554 -0.011 0.000 3.010 172 T HA 0.467 4.815 4.350 -0.003 0.000 0.257 172 T C 2.215 176.931 174.700 0.027 0.000 1.020 172 T CA 1.362 63.471 62.100 0.016 0.000 0.938 172 T CB 0.713 69.608 68.868 0.044 0.000 1.049 172 T HN 2.055 nan 8.240 nan 0.000 0.522 173 G N 1.446 110.257 108.800 0.017 0.000 2.159 173 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.256 173 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.256 173 G C -0.063 174.865 174.900 0.047 0.000 0.977 173 G CA 0.077 45.192 45.100 0.025 0.000 0.652 173 G HN 0.588 nan 8.290 nan 0.000 0.531 174 K N 0.552 120.992 120.400 0.066 0.000 2.098 174 K HA 0.797 5.115 4.320 -0.003 0.000 0.258 174 K C 0.097 176.729 176.600 0.053 0.000 0.973 174 K CA -0.363 56.000 56.287 0.126 0.000 0.898 174 K CB 1.403 34.072 32.500 0.283 0.000 1.057 174 K HN 0.088 nan 8.250 nan 0.000 0.447 175 T N 0.735 115.346 114.554 0.095 0.000 2.881 175 T HA 0.552 4.900 4.350 -0.003 0.000 0.291 175 T C -0.945 173.812 174.700 0.095 0.000 0.990 175 T CA -0.747 61.374 62.100 0.035 0.000 0.976 175 T CB 1.466 70.364 68.868 0.049 0.000 0.970 175 T HN 0.517 nan 8.240 nan 0.000 0.438 176 A N 3.263 126.076 122.820 -0.012 0.000 2.362 176 A HA 0.625 4.943 4.320 -0.003 0.000 0.276 176 A C 0.915 178.594 177.584 0.158 0.000 1.153 176 A CA -0.572 51.546 52.037 0.135 0.000 0.813 176 A CB -0.098 18.901 19.000 -0.001 0.000 1.081 176 A HN 0.840 nan 8.150 nan 0.000 0.507 177 T N 0.861 115.527 114.554 0.188 0.000 2.874 177 T HA 0.446 4.794 4.350 -0.003 0.000 0.281 177 T C -1.905 172.829 174.700 0.056 0.000 0.994 177 T CA -1.502 60.660 62.100 0.104 0.000 1.015 177 T CB 0.883 69.808 68.868 0.095 0.000 1.028 177 T HN 0.281 nan 8.240 nan 0.000 0.523 178 P HA -0.143 nan 4.420 nan 0.000 0.216 178 P C 1.810 179.088 177.300 -0.038 0.000 1.150 178 P CA 0.739 63.800 63.100 -0.066 0.000 0.837 178 P CB 0.033 31.709 31.700 -0.040 0.000 0.786 179 Q N 0.209 120.015 119.800 0.010 0.000 2.084 179 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 179 Q C 2.046 178.076 176.000 0.051 0.000 0.978 179 Q CA 1.852 57.669 55.803 0.023 0.000 0.844 179 Q CB -0.439 28.317 28.738 0.030 0.000 0.898 179 Q HN 0.373 nan 8.270 nan 0.000 0.426 180 Q N -0.475 119.387 119.800 0.104 0.000 2.167 180 Q HA -0.076 4.262 4.340 -0.003 0.000 0.202 180 Q C 2.038 178.173 176.000 0.225 0.000 0.970 180 Q CA 1.234 57.147 55.803 0.182 0.000 0.855 180 Q CB -0.113 28.819 28.738 0.323 0.000 0.911 180 Q HN 0.440 nan 8.270 nan 0.000 0.438 181 A N 0.976 123.891 122.820 0.158 0.000 1.858 181 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 181 A C 2.082 179.714 177.584 0.081 0.000 1.190 181 A CA 1.715 53.833 52.037 0.134 0.000 0.617 181 A CB -0.649 18.115 19.000 -0.394 0.000 0.827 181 A HN 0.270 nan 8.150 nan 0.000 0.443 182 Q N 0.308 120.087 119.800 -0.036 0.000 2.096 182 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 182 Q C 1.900 177.932 176.000 0.054 0.000 0.982 182 Q CA 2.497 58.290 55.803 -0.018 0.000 0.850 182 Q CB -0.492 28.227 28.738 -0.032 0.000 0.901 182 Q HN 0.769 nan 8.270 nan 0.000 0.422 183 E N -1.117 119.113 120.200 0.050 0.000 2.058 183 E HA -0.175 4.172 4.350 -0.003 0.000 0.194 183 E C 1.754 178.368 176.600 0.023 0.000 0.997 183 E CA 1.768 58.190 56.400 0.037 0.000 0.801 183 E CB 0.000 29.716 29.700 0.027 0.000 0.746 183 E HN 0.316 nan 8.360 nan 0.000 0.450 184 V N 0.894 120.806 119.914 -0.002 0.000 2.379 184 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 184 V C 2.273 178.315 176.094 -0.086 0.000 1.044 184 V CA 1.912 64.116 62.300 -0.159 0.000 1.036 184 V CB -0.755 30.741 31.823 -0.544 0.000 0.664 184 V HN 0.413 nan 8.190 nan 0.000 0.453 185 H N -0.341 118.671 119.070 -0.097 0.000 2.352 185 H HA -0.169 4.385 4.556 -0.004 0.000 0.299 185 H C 2.494 177.831 175.328 0.015 0.000 1.097 185 H CA 1.710 57.749 56.048 -0.015 0.000 1.311 185 H CB 0.178 29.960 29.762 0.034 0.000 1.377 185 H HN 0.419 nan 8.280 nan 0.000 0.504 186 E N 1.676 121.960 120.200 0.140 0.000 2.106 186 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 186 E C 1.875 178.534 176.600 0.098 0.000 0.984 186 E CA 0.903 57.359 56.400 0.095 0.000 0.806 186 E CB 0.135 29.876 29.700 0.068 0.000 0.750 186 E HN 0.443 nan 8.360 nan 0.000 0.458 187 K N 0.124 120.592 120.400 0.114 0.000 2.097 187 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 187 K C 2.396 179.172 176.600 0.293 0.000 1.050 187 K CA 0.860 57.273 56.287 0.210 0.000 0.938 187 K CB -0.075 32.560 32.500 0.225 0.000 0.718 187 K HN 0.133 nan 8.250 nan 0.000 0.442 188 L N 0.436 121.784 121.223 0.209 0.000 2.083 188 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 188 L C 2.678 179.638 176.870 0.150 0.000 1.083 188 L CA 1.131 56.092 54.840 0.202 0.000 0.752 188 L CB -0.298 41.783 42.059 0.037 0.000 0.899 188 L HN 0.162 nan 8.230 nan 0.000 0.433 189 R N 0.111 120.664 120.500 0.089 0.000 2.075 189 R HA -0.117 4.221 4.340 -0.003 0.000 0.232 189 R C 2.286 178.598 176.300 0.020 0.000 1.126 189 R CA 1.292 57.416 56.100 0.040 0.000 0.963 189 R CB -0.430 29.889 30.300 0.030 0.000 0.858 189 R HN 0.385 nan 8.270 nan 0.000 0.435 190 G N -0.217 108.608 108.800 0.041 0.000 2.442 190 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.219 190 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.219 190 G C 1.131 175.987 174.900 -0.074 0.000 1.141 190 G CA 0.629 45.725 45.100 -0.008 0.000 0.763 190 G HN 0.545 nan 8.290 nan 0.000 0.554 191 W N 1.049 122.209 121.300 -0.233 0.000 2.355 191 W HA 0.017 4.674 4.660 -0.004 0.000 0.309 191 W C 2.371 178.725 176.519 -0.275 0.000 1.206 191 W CA 1.184 58.285 57.345 -0.406 0.000 1.284 191 W CB -0.245 28.837 29.460 -0.630 0.000 1.145 191 W HN 0.122 nan 8.180 nan 0.000 0.502 192 L N 0.794 122.070 121.223 0.087 0.000 2.042 192 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 192 L C 2.607 179.304 176.870 -0.288 0.000 1.076 192 L CA 1.955 56.726 54.840 -0.114 0.000 0.749 192 L CB -1.007 40.959 42.059 -0.155 0.000 0.893 192 L HN -0.005 nan 8.230 nan 0.000 0.432 193 K N -0.305 119.962 120.400 -0.222 0.000 2.057 193 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 193 K C 2.110 178.553 176.600 -0.261 0.000 1.049 193 K CA 1.761 57.925 56.287 -0.206 0.000 0.931 193 K CB 0.025 32.441 32.500 -0.141 0.000 0.714 193 K HN 0.110 nan 8.250 nan 0.000 0.440 194 S N 0.411 115.904 115.700 -0.345 0.000 2.501 194 S HA 0.097 4.565 4.470 -0.003 0.000 0.220 194 S C 1.080 175.392 174.600 -0.481 0.000 0.997 194 S CA 0.320 58.300 58.200 -0.367 0.000 0.919 194 S CB 0.063 63.049 63.200 -0.356 0.000 0.778 194 S HN 0.378 nan 8.310 nan 0.000 0.523 195 N N -0.113 118.157 118.700 -0.716 0.000 2.257 195 N HA 0.193 4.931 4.740 -0.003 0.000 0.200 195 N C 0.847 176.053 175.510 -0.507 0.000 1.163 195 N CA 0.414 52.981 53.050 -0.805 0.000 0.891 195 N CB 1.003 38.460 38.487 -1.718 0.000 1.067 195 N HN 0.178 nan 8.380 nan 0.000 0.497 196 V N -0.146 119.526 119.914 -0.404 0.000 3.444 196 V HA 0.259 4.377 4.120 -0.003 0.000 0.210 196 V C 0.331 176.317 176.094 -0.180 0.000 1.217 196 V CA 0.417 62.593 62.300 -0.207 0.000 1.302 196 V CB 0.615 32.322 31.823 -0.195 0.000 1.341 196 V HN 0.298 nan 8.190 nan 0.000 0.522 197 S N -1.186 114.385 115.700 -0.216 0.000 2.622 197 S HA 0.225 4.693 4.470 -0.003 0.000 0.275 197 S C -0.147 174.352 174.600 -0.168 0.000 1.112 197 S CA 0.133 58.235 58.200 -0.163 0.000 0.837 197 S CB 1.333 64.466 63.200 -0.112 0.000 1.082 197 S HN 0.317 nan 8.310 nan 0.000 0.456 198 D N 1.413 121.737 120.400 -0.127 0.000 2.144 198 D HA -0.012 4.626 4.640 -0.003 0.000 0.199 198 D C 2.068 178.308 176.300 -0.099 0.000 0.984 198 D CA 2.144 56.080 54.000 -0.108 0.000 0.834 198 D CB -0.284 40.469 40.800 -0.080 0.000 0.955 198 D HN 0.773 nan 8.370 nan 0.000 0.465 199 A N -0.245 122.523 122.820 -0.088 0.000 1.902 199 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 199 A C 2.483 180.009 177.584 -0.097 0.000 1.181 199 A CA 1.540 53.536 52.037 -0.068 0.000 0.623 199 A CB -0.831 18.143 19.000 -0.043 0.000 0.818 199 A HN 0.220 nan 8.150 nan 0.000 0.443 200 V N -0.207 119.608 119.914 -0.165 0.000 2.358 200 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 200 V C 3.057 178.982 176.094 -0.283 0.000 1.047 200 V CA 1.859 63.984 62.300 -0.292 0.000 1.035 200 V CB -1.166 30.319 31.823 -0.563 0.000 0.658 200 V HN 0.621 nan 8.190 nan 0.000 0.452 201 A N -0.703 121.978 122.820 -0.231 0.000 1.908 201 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 201 A C 2.136 179.663 177.584 -0.096 0.000 1.181 201 A CA 1.648 53.587 52.037 -0.164 0.000 0.627 201 A CB -0.430 18.491 19.000 -0.131 0.000 0.818 201 A HN 0.521 nan 8.150 nan 0.000 0.445 202 Q N 0.067 119.822 119.800 -0.075 0.000 2.230 202 Q HA -0.060 4.278 4.340 -0.003 0.000 0.202 202 Q C 2.244 178.233 176.000 -0.018 0.000 0.963 202 Q CA 1.696 57.477 55.803 -0.036 0.000 0.866 202 Q CB -0.499 28.222 28.738 -0.028 0.000 0.931 202 Q HN 0.825 nan 8.270 nan 0.000 0.452 203 S N -1.579 114.105 115.700 -0.027 0.000 2.502 203 S HA 0.122 4.590 4.470 -0.003 0.000 0.215 203 S C 0.818 175.434 174.600 0.026 0.000 1.009 203 S CA -0.324 57.882 58.200 0.010 0.000 0.908 203 S CB 0.163 63.375 63.200 0.020 0.000 0.801 203 S HN 0.021 nan 8.310 nan 0.000 0.505 204 T N 3.672 118.221 114.554 -0.010 0.000 2.749 204 T HA 0.417 4.765 4.350 -0.003 0.000 0.295 204 T C -0.155 174.560 174.700 0.025 0.000 0.936 204 T CA -0.340 61.774 62.100 0.023 0.000 1.060 204 T CB 0.605 69.440 68.868 -0.053 0.000 0.904 204 T HN 0.188 nan 8.240 nan 0.000 0.500 205 R N 2.741 123.258 120.500 0.029 0.000 2.442 205 R HA 0.329 4.667 4.340 -0.003 0.000 0.291 205 R C -0.152 176.137 176.300 -0.019 0.000 1.069 205 R CA 0.127 56.223 56.100 -0.008 0.000 1.022 205 R CB 0.007 30.256 30.300 -0.084 0.000 0.976 205 R HN 0.592 nan 8.270 nan 0.000 0.443 206 I N 5.830 126.414 120.570 0.023 0.000 2.390 206 I HA 0.309 4.477 4.170 -0.003 0.000 0.283 206 I C 0.120 176.327 176.117 0.150 0.000 1.016 206 I CA -0.672 60.646 61.300 0.030 0.000 1.151 206 I CB 0.732 38.733 38.000 0.003 0.000 1.293 206 I HN 0.528 nan 8.210 nan 0.000 0.458 207 I N 2.669 123.298 120.570 0.099 0.000 2.577 207 I HA 0.472 4.640 4.170 -0.003 0.000 0.305 207 I C -1.114 175.235 176.117 0.387 0.000 0.986 207 I CA -0.784 60.612 61.300 0.160 0.000 1.189 207 I CB 1.656 39.663 38.000 0.012 0.000 1.355 207 I HN 0.414 nan 8.210 nan 0.000 0.476 208 Y N 3.455 123.910 120.300 0.259 0.000 2.327 208 Y HA 0.583 5.130 4.550 -0.004 0.000 0.336 208 Y C 0.777 176.861 175.900 0.307 0.000 1.035 208 Y CA -0.705 57.628 58.100 0.388 0.000 1.165 208 Y CB 1.713 40.357 38.460 0.307 0.000 1.181 208 Y HN 0.750 nan 8.280 nan 0.000 0.494 209 G N 3.832 112.399 108.800 -0.388 0.000 3.575 209 G HA2 0.302 4.260 3.960 -0.003 0.000 0.273 209 G HA3 0.302 4.260 3.960 -0.003 0.000 0.273 209 G C 0.435 174.981 174.900 -0.591 0.000 1.053 209 G CA 0.140 45.030 45.100 -0.350 0.000 0.803 209 G HN 0.989 nan 8.290 nan 0.000 0.528 210 G N 0.056 108.110 108.800 -1.242 0.000 2.543 210 G HA2 0.379 4.337 3.960 -0.003 0.000 0.290 210 G HA3 0.379 4.337 3.960 -0.003 0.000 0.290 210 G C 0.222 174.961 174.900 -0.268 0.000 1.310 210 G CA -0.092 44.545 45.100 -0.773 0.000 1.025 210 G HN 0.255 nan 8.290 nan 0.000 0.502 211 S N -1.496 114.164 115.700 -0.068 0.000 2.525 211 S HA 0.286 4.754 4.470 -0.003 0.000 0.285 211 S C -0.285 174.368 174.600 0.087 0.000 1.283 211 S CA -0.274 57.927 58.200 0.002 0.000 1.072 211 S CB 0.239 63.436 63.200 -0.006 0.000 0.867 211 S HN 1.021 nan 8.310 nan 0.000 0.492 212 V N 5.343 125.264 119.914 0.012 0.000 2.888 212 V HA 0.837 4.955 4.120 -0.003 0.000 0.309 212 V C -0.267 175.770 176.094 -0.096 0.000 1.114 212 V CA 0.141 62.396 62.300 -0.076 0.000 0.940 212 V CB 2.340 33.989 31.823 -0.290 0.000 1.021 212 V HN 1.164 nan 8.190 nan 0.000 0.426 213 T N 1.989 116.482 114.554 -0.101 0.000 2.838 213 T HA 0.562 4.910 4.350 -0.003 0.000 0.292 213 T C 1.105 175.759 174.700 -0.077 0.000 1.113 213 T CA -0.015 62.048 62.100 -0.061 0.000 1.008 213 T CB 1.418 70.269 68.868 -0.028 0.000 1.259 213 T HN 1.108 nan 8.240 nan 0.000 0.520 214 G N 0.061 108.836 108.800 -0.041 0.000 2.442 214 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.219 214 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.219 214 G C 1.613 176.495 174.900 -0.029 0.000 1.141 214 G CA 0.939 46.017 45.100 -0.035 0.000 0.763 214 G HN 1.174 nan 8.290 nan 0.000 0.554 215 A N 0.325 123.131 122.820 -0.023 0.000 2.015 215 A HA 0.084 4.402 4.320 -0.003 0.000 0.219 215 A C 2.483 180.059 177.584 -0.013 0.000 1.163 215 A CA 2.413 54.442 52.037 -0.014 0.000 0.646 215 A CB -0.469 18.526 19.000 -0.009 0.000 0.806 215 A HN 0.562 nan 8.150 nan 0.000 0.448 216 T N -4.065 110.475 114.554 -0.024 0.000 3.023 216 T HA -0.018 4.330 4.350 -0.003 0.000 0.253 216 T C 1.750 176.441 174.700 -0.014 0.000 1.038 216 T CA 0.764 62.856 62.100 -0.013 0.000 0.962 216 T CB -1.137 67.727 68.868 -0.007 0.000 1.018 216 T HN 0.716 nan 8.240 nan 0.000 0.521 217 C N 1.803 121.069 119.300 -0.056 0.000 2.440 217 C HA 0.201 4.659 4.460 -0.003 0.000 0.278 217 C C 2.456 177.539 174.990 0.155 0.000 1.295 217 C CA 0.257 59.236 59.018 -0.064 0.000 1.738 217 C CB -1.058 26.569 27.740 -0.189 0.000 1.987 217 C HN 0.442 nan 8.230 nan 0.000 0.492 218 K N 1.077 121.527 120.400 0.084 0.000 2.057 218 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 218 K C 2.314 178.962 176.600 0.080 0.000 1.050 218 K CA 1.754 58.089 56.287 0.080 0.000 0.935 218 K CB -0.360 32.157 32.500 0.029 0.000 0.715 218 K HN 0.681 nan 8.250 nan 0.000 0.439 219 E N 1.192 121.429 120.200 0.060 0.000 2.077 219 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 219 E C 2.045 178.680 176.600 0.058 0.000 0.989 219 E CA 0.790 57.216 56.400 0.043 0.000 0.800 219 E CB 0.051 29.766 29.700 0.024 0.000 0.746 219 E HN 0.194 nan 8.360 nan 0.000 0.452 220 L N 0.251 121.543 121.223 0.114 0.000 2.056 220 L HA -0.123 4.215 4.340 -0.003 0.000 0.207 220 L C 2.550 179.512 176.870 0.153 0.000 1.078 220 L CA 1.119 56.037 54.840 0.131 0.000 0.749 220 L CB -0.305 41.932 42.059 0.296 0.000 0.901 220 L HN 0.188 nan 8.230 nan 0.000 0.433 221 A N -0.550 122.444 122.820 0.290 0.000 2.121 221 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 221 A C 2.416 180.040 177.584 0.067 0.000 1.154 221 A CA 1.428 53.588 52.037 0.206 0.000 0.679 221 A CB -0.513 18.659 19.000 0.287 0.000 0.795 221 A HN 0.511 nan 8.150 nan 0.000 0.458 222 S N -0.638 115.088 115.700 0.042 0.000 2.522 222 S HA -0.013 4.455 4.470 -0.003 0.000 0.227 222 S C 0.692 175.290 174.600 -0.004 0.000 0.986 222 S CA -0.018 58.186 58.200 0.006 0.000 0.929 222 S CB -0.232 62.971 63.200 0.005 0.000 0.769 222 S HN 0.488 nan 8.310 nan 0.000 0.529 223 Q N 2.150 121.940 119.800 -0.017 0.000 2.313 223 Q HA 0.256 4.594 4.340 -0.003 0.000 0.266 223 Q C -1.810 174.175 176.000 -0.025 0.000 0.989 223 Q CA -2.111 53.669 55.803 -0.038 0.000 0.890 223 Q CB 0.532 29.215 28.738 -0.093 0.000 1.200 223 Q HN 0.211 nan 8.270 nan 0.000 0.396 224 P HA -0.114 nan 4.420 nan 0.000 0.219 224 P C 0.076 177.390 177.300 0.024 0.000 1.146 224 P CA 1.291 64.396 63.100 0.008 0.000 0.808 224 P CB 0.464 32.170 31.700 0.010 0.000 0.779 225 D N -1.416 118.998 120.400 0.024 0.000 2.431 225 D HA 0.102 4.740 4.640 -0.003 0.000 0.213 225 D C -0.149 176.219 176.300 0.114 0.000 1.130 225 D CA 0.099 54.146 54.000 0.079 0.000 0.834 225 D CB 1.069 41.937 40.800 0.114 0.000 0.985 225 D HN 0.015 nan 8.370 nan 0.000 0.504 226 V N 2.135 122.027 119.914 -0.037 0.000 2.364 226 V HA 0.086 4.204 4.120 -0.003 0.000 0.272 226 V C 0.659 176.749 176.094 -0.007 0.000 1.036 226 V CA -0.169 62.054 62.300 -0.128 0.000 0.880 226 V CB 1.804 33.435 31.823 -0.321 0.000 0.991 226 V HN -0.041 nan 8.190 nan 0.000 0.460 227 D N 3.820 124.227 120.400 0.011 0.000 2.368 227 D HA 0.399 5.037 4.640 -0.003 0.000 0.218 227 D C 0.850 176.956 176.300 -0.324 0.000 1.112 227 D CA 0.984 54.989 54.000 0.008 0.000 0.834 227 D CB 1.370 42.190 40.800 0.033 0.000 0.953 227 D HN 0.796 nan 8.370 nan 0.000 0.505 228 G N 0.034 108.454 108.800 -0.633 0.000 2.302 228 G HA2 0.163 4.121 3.960 -0.003 0.000 0.264 228 G HA3 0.163 4.121 3.960 -0.003 0.000 0.264 228 G C -1.668 172.638 174.900 -0.990 0.000 1.335 228 G CA -1.046 43.299 45.100 -1.258 0.000 0.982 228 G HN 0.069 nan 8.290 nan 0.000 0.473 229 F N -0.903 119.013 119.950 -0.057 0.000 2.601 229 F HA 0.689 5.214 4.527 -0.004 0.000 0.309 229 F C -0.431 175.440 175.800 0.119 0.000 1.089 229 F CA -0.830 57.226 58.000 0.093 0.000 0.940 229 F CB 2.367 41.434 39.000 0.110 0.000 1.273 229 F HN 0.455 nan 8.300 nan 0.000 0.450 230 L N 3.764 125.165 121.223 0.297 0.000 2.301 230 L HA 0.617 4.955 4.340 -0.003 0.000 0.278 230 L C -0.988 176.000 176.870 0.197 0.000 1.022 230 L CA -0.526 54.444 54.840 0.216 0.000 0.854 230 L CB 0.791 42.931 42.059 0.135 0.000 1.226 230 L HN 0.382 nan 8.230 nan 0.000 0.429 231 V N 5.356 125.414 119.914 0.239 0.000 2.546 231 V HA 0.578 4.696 4.120 -0.003 0.000 0.284 231 V C 1.011 177.186 176.094 0.135 0.000 1.050 231 V CA 0.280 62.700 62.300 0.200 0.000 0.981 231 V CB 0.795 32.818 31.823 0.332 0.000 0.990 231 V HN 0.853 nan 8.190 nan 0.000 0.474 232 G N 3.035 111.888 108.800 0.089 0.000 2.964 232 G HA2 0.289 4.247 3.960 -0.003 0.000 0.191 232 G HA3 0.289 4.247 3.960 -0.003 0.000 0.191 232 G C 1.376 176.308 174.900 0.053 0.000 1.978 232 G CA 0.454 45.597 45.100 0.072 0.000 0.861 232 G HN 0.896 nan 8.290 nan 0.000 0.584 233 G N 0.683 109.500 108.800 0.029 0.000 2.450 233 G HA2 0.059 4.017 3.960 -0.003 0.000 0.220 233 G HA3 0.059 4.017 3.960 -0.003 0.000 0.220 233 G C 1.896 176.796 174.900 0.000 0.000 1.130 233 G CA 1.698 46.802 45.100 0.007 0.000 0.760 233 G HN 0.811 nan 8.290 nan 0.000 0.557 234 A N 1.124 123.961 122.820 0.029 0.000 2.121 234 A HA 0.084 4.402 4.320 -0.003 0.000 0.218 234 A C 2.604 180.235 177.584 0.080 0.000 1.154 234 A CA 1.977 54.046 52.037 0.053 0.000 0.679 234 A CB -0.489 18.554 19.000 0.071 0.000 0.795 234 A HN 0.709 nan 8.150 nan 0.000 0.458 235 S N -0.281 115.430 115.700 0.018 0.000 2.474 235 S HA 0.012 4.479 4.470 -0.003 0.000 0.235 235 S C 1.394 175.796 174.600 -0.331 0.000 0.997 235 S CA 1.054 59.108 58.200 -0.243 0.000 0.949 235 S CB -0.509 62.557 63.200 -0.224 0.000 0.766 235 S HN 0.476 nan 8.310 nan 0.000 0.517 236 L N 0.128 121.208 121.223 -0.239 0.000 2.592 236 L HA 0.326 4.664 4.340 -0.003 0.000 0.227 236 L C 0.615 177.365 176.870 -0.199 0.000 1.127 236 L CA 0.171 54.812 54.840 -0.332 0.000 0.884 236 L CB -0.132 41.759 42.059 -0.279 0.000 1.065 236 L HN 0.161 nan 8.230 nan 0.000 0.457 237 K N -0.414 119.933 120.400 -0.089 0.000 2.281 237 K HA 0.356 4.674 4.320 -0.003 0.000 0.242 237 K C -1.853 174.764 176.600 0.029 0.000 0.971 237 K CA -1.878 54.389 56.287 -0.032 0.000 0.834 237 K CB 1.568 34.062 32.500 -0.010 0.000 1.181 237 K HN -0.406 nan 8.250 nan 0.000 0.435 238 P HA -0.252 nan 4.420 nan 0.000 0.217 238 P C 0.887 178.230 177.300 0.071 0.000 1.148 238 P CA 1.363 64.488 63.100 0.043 0.000 0.828 238 P CB 0.135 31.845 31.700 0.016 0.000 0.783 239 E N -1.262 118.975 120.200 0.063 0.000 2.333 239 E HA -0.209 4.138 4.350 -0.003 0.000 0.198 239 E C 1.712 178.369 176.600 0.094 0.000 1.007 239 E CA 0.468 56.901 56.400 0.055 0.000 0.845 239 E CB -1.184 28.535 29.700 0.031 0.000 0.766 239 E HN 0.178 nan 8.360 nan 0.000 0.507 240 F N 2.220 122.169 119.950 -0.002 0.000 2.154 240 F HA -0.223 4.301 4.527 -0.004 0.000 0.301 240 F C 2.021 177.843 175.800 0.035 0.000 1.087 240 F CA 1.326 59.339 58.000 0.021 0.000 1.274 240 F CB -0.152 38.872 39.000 0.040 0.000 1.009 240 F HN -0.130 nan 8.300 nan 0.000 0.485 241 V N 0.297 120.239 119.914 0.046 0.000 2.407 241 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 241 V C 2.086 178.133 176.094 -0.078 0.000 1.055 241 V CA 2.187 64.466 62.300 -0.035 0.000 1.049 241 V CB -0.710 31.133 31.823 0.034 0.000 0.662 241 V HN 0.307 nan 8.190 nan 0.000 0.455 242 D N 0.047 120.419 120.400 -0.047 0.000 2.144 242 D HA -0.087 4.551 4.640 -0.003 0.000 0.200 242 D C 2.108 178.373 176.300 -0.059 0.000 0.978 242 D CA 1.254 55.229 54.000 -0.041 0.000 0.833 242 D CB -0.093 40.694 40.800 -0.021 0.000 0.961 242 D HN 0.409 nan 8.370 nan 0.000 0.470 243 I N 0.981 121.484 120.570 -0.112 0.000 2.226 243 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 243 I C 2.449 178.546 176.117 -0.034 0.000 1.100 243 I CA 0.658 61.897 61.300 -0.102 0.000 1.374 243 I CB -0.202 37.687 38.000 -0.185 0.000 1.057 243 I HN -0.074 nan 8.210 nan 0.000 0.413 244 I N 1.081 121.509 120.570 -0.237 0.000 2.315 244 I HA -0.317 3.851 4.170 -0.003 0.000 0.251 244 I C 1.416 177.558 176.117 0.042 0.000 1.125 244 I CA 1.367 62.585 61.300 -0.137 0.000 1.392 244 I CB -0.423 37.429 38.000 -0.248 0.000 1.065 244 I HN 0.338 nan 8.210 nan 0.000 0.424 245 N N 0.811 119.512 118.700 0.003 0.000 2.313 245 N HA 0.144 4.882 4.740 -0.003 0.000 0.207 245 N C 1.408 176.905 175.510 -0.021 0.000 1.141 245 N CA 0.490 53.536 53.050 -0.006 0.000 0.830 245 N CB 0.570 39.044 38.487 -0.023 0.000 1.008 245 N HN 0.281 nan 8.380 nan 0.000 0.481 246 A N 0.658 123.511 122.820 0.055 0.000 2.067 246 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 246 A C 2.245 179.688 177.584 -0.236 0.000 1.156 246 A CA 0.835 52.901 52.037 0.049 0.000 0.683 246 A CB -0.043 19.177 19.000 0.367 0.000 0.808 246 A HN 0.148 nan 8.150 nan 0.000 0.455 247 K N -1.469 118.496 120.400 -0.724 0.000 1.991 247 K HA -0.008 4.310 4.320 -0.003 0.000 0.207 247 K C 0.751 177.141 176.600 -0.350 0.000 1.045 247 K CA 1.363 57.150 56.287 -0.833 0.000 0.937 247 K CB -0.048 31.753 32.500 -1.165 0.000 0.720 247 K HN 0.564 nan 8.250 nan 0.000 0.438 248 Q N 0.000 119.651 119.800 -0.249 0.000 2.315 248 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 248 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 248 Q CB 0.000 28.679 28.738 -0.099 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481