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 2obn_1_B DATA FIRST_RESID 6 DATA SEQUENCE NQRVAILLHE GTTGTIGKTG LALLRYSEAP IVAVIDRNCA GQSLREITGI DATA SEQUENCE YRYVPIVKSV EAALEYKPQV LVIGIAPKGG GIPDDYWIEL KTALQAGXSL DATA SEQUENCE VNGLHTPLAN IPDLNALLQP GQLIWDVRKE PANLDVASGA ARTLPCRRVL DATA SEQUENCE TVGTDXAIGK XSTSLELHWA AKLRGWRSKF LATGQTGVXL EGDGVALDAV DATA SEQUENCE RVDFAAGAVE QXVXRYGKNY DILHIEGQGS LLHPGSTATL PLIRGSQPTQ DATA SEQUENCE LVLVHRAGQT HNGNNPHVPI PPLPEVIRLY ETVASGGGAF GTVPVVGIAL DATA SEQUENCE NTAHLDEYAA KEAIAHTIAE TGLPCTDVVR FGADVLLDAV XQN 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.521 175.510 0.018 0.000 1.280 6 N CA 0.000 53.060 53.050 0.017 0.000 0.885 6 N CB 0.000 38.495 38.487 0.013 0.000 1.341 7 Q N 0.794 120.606 119.800 0.020 0.000 2.327 7 Q HA 0.438 4.821 4.340 0.071 0.000 0.254 7 Q C 0.070 176.083 176.000 0.022 0.000 0.952 7 Q CA -0.392 55.425 55.803 0.022 0.000 0.884 7 Q CB 0.725 29.479 28.738 0.025 0.000 1.224 7 Q HN 0.529 nan 8.270 nan 0.000 0.422 8 R N 0.515 121.028 120.500 0.021 0.000 2.442 8 R HA 0.354 4.737 4.340 0.071 0.000 0.291 8 R C -0.390 175.918 176.300 0.014 0.000 1.069 8 R CA -0.203 55.907 56.100 0.018 0.000 1.022 8 R CB 0.460 30.776 30.300 0.027 0.000 0.976 8 R HN 0.358 nan 8.270 nan 0.000 0.443 9 V N 2.160 122.074 119.914 -0.000 0.000 2.513 9 V HA 0.563 4.726 4.120 0.071 0.000 0.299 9 V C -0.101 175.972 176.094 -0.036 0.000 1.035 9 V CA -0.797 61.498 62.300 -0.009 0.000 0.889 9 V CB 1.768 33.586 31.823 -0.009 0.000 0.988 9 V HN 0.902 nan 8.190 nan 0.000 0.440 10 A N 5.722 128.520 122.820 -0.036 0.000 2.331 10 A HA 0.855 5.218 4.320 0.071 0.000 0.320 10 A C -0.727 176.809 177.584 -0.081 0.000 1.138 10 A CA -0.533 51.465 52.037 -0.064 0.000 0.790 10 A CB 0.670 19.645 19.000 -0.042 0.000 1.206 10 A HN 0.763 nan 8.150 nan 0.000 0.470 11 I N 2.834 123.336 120.570 -0.114 0.000 2.321 11 I HA 0.195 4.408 4.170 0.071 0.000 0.291 11 I C -0.440 175.571 176.117 -0.177 0.000 0.998 11 I CA -0.737 60.487 61.300 -0.127 0.000 1.227 11 I CB 1.551 39.477 38.000 -0.123 0.000 1.368 11 I HN 0.585 nan 8.210 nan 0.000 0.466 12 L N 8.104 129.213 121.223 -0.190 0.000 2.433 12 L HA 0.160 4.543 4.340 0.071 0.000 0.275 12 L C -0.203 176.495 176.870 -0.287 0.000 1.128 12 L CA 0.466 55.139 54.840 -0.277 0.000 0.875 12 L CB 0.474 42.372 42.059 -0.267 0.000 1.171 12 L HN 0.568 nan 8.230 nan 0.000 0.463 13 L N 5.185 126.195 121.223 -0.355 0.000 3.320 13 L HA 0.319 4.702 4.340 0.071 0.000 0.331 13 L C -0.374 176.370 176.870 -0.211 0.000 1.306 13 L CA -0.220 54.476 54.840 -0.240 0.000 0.892 13 L CB -0.520 41.428 42.059 -0.186 0.000 1.337 13 L HN 0.558 nan 8.230 nan 0.000 0.604 14 H N 1.721 120.716 119.070 -0.126 0.000 3.107 14 H HA 0.089 4.688 4.556 0.070 0.000 0.301 14 H C 0.482 175.780 175.328 -0.049 0.000 0.981 14 H CA 1.174 57.172 56.048 -0.084 0.000 1.443 14 H CB 0.513 30.222 29.762 -0.088 0.000 1.479 14 H HN 0.381 nan 8.280 nan 0.000 0.564 15 E N 1.175 121.428 120.200 0.088 0.000 3.916 15 E HA -0.212 4.181 4.350 0.071 0.000 0.331 15 E C 1.322 177.934 176.600 0.019 0.000 0.729 15 E CA 0.895 57.324 56.400 0.049 0.000 1.222 15 E CB -1.259 28.478 29.700 0.062 0.000 1.633 15 E HN 0.843 nan 8.360 nan 0.000 0.437 16 G N -0.235 108.563 108.800 -0.004 0.000 2.921 16 G HA2 0.021 4.023 3.960 0.071 0.000 0.213 16 G HA3 0.021 4.023 3.960 0.071 0.000 0.213 16 G C 1.247 176.124 174.900 -0.039 0.000 1.143 16 G CA 0.839 45.927 45.100 -0.021 0.000 0.764 16 G HN 0.196 nan 8.290 nan 0.000 0.542 17 T N 1.002 115.527 114.554 -0.049 0.000 2.737 17 T HA -0.122 4.271 4.350 0.071 0.000 0.265 17 T C 2.519 177.190 174.700 -0.048 0.000 1.038 17 T CA 2.014 64.078 62.100 -0.060 0.000 1.144 17 T CB -0.285 68.542 68.868 -0.068 0.000 0.866 17 T HN 0.469 nan 8.240 nan 0.000 0.434 18 T N -1.219 113.315 114.554 -0.034 0.000 3.044 18 T HA 0.467 4.860 4.350 0.071 0.000 0.260 18 T C 1.107 175.796 174.700 -0.018 0.000 1.019 18 T CA 0.012 62.096 62.100 -0.028 0.000 0.921 18 T CB 0.329 69.183 68.868 -0.023 0.000 1.053 18 T HN 0.335 nan 8.240 nan 0.000 0.533 19 G N 1.621 110.414 108.800 -0.013 0.000 2.630 19 G HA2 0.425 4.428 3.960 0.071 0.000 0.223 19 G HA3 0.425 4.428 3.960 0.071 0.000 0.223 19 G C 0.958 175.855 174.900 -0.006 0.000 1.434 19 G CA 0.286 45.383 45.100 -0.004 0.000 1.057 19 G HN 0.332 nan 8.290 nan 0.000 0.570 20 T N -2.047 112.508 114.554 0.002 0.000 2.990 20 T HA 0.092 4.485 4.350 0.071 0.000 0.250 20 T C 2.106 176.810 174.700 0.008 0.000 1.041 20 T CA 0.717 62.819 62.100 0.003 0.000 1.010 20 T CB -0.145 68.727 68.868 0.006 0.000 1.003 20 T HN 0.515 nan 8.240 nan 0.000 0.499 21 I N -1.120 119.458 120.570 0.014 0.000 3.684 21 I HA 0.483 4.696 4.170 0.071 0.000 0.304 21 I C 1.706 177.829 176.117 0.011 0.000 1.278 21 I CA -0.063 61.250 61.300 0.022 0.000 1.272 21 I CB -0.261 37.767 38.000 0.045 0.000 1.029 21 I HN 0.180 nan 8.210 nan 0.000 0.458 22 G N 0.990 109.786 108.800 -0.007 0.000 3.518 22 G HA2 0.181 4.184 3.960 0.071 0.000 0.273 22 G HA3 0.181 4.184 3.960 0.071 0.000 0.273 22 G C 1.476 176.358 174.900 -0.029 0.000 1.199 22 G CA 0.404 45.488 45.100 -0.027 0.000 0.899 22 G HN 0.421 nan 8.290 nan 0.000 0.533 23 K N -0.050 120.341 120.400 -0.016 0.000 2.074 23 K HA -0.153 4.209 4.320 0.071 0.000 0.209 23 K C 2.339 178.931 176.600 -0.013 0.000 1.048 23 K CA 2.299 58.579 56.287 -0.011 0.000 0.926 23 K CB -1.314 31.185 32.500 -0.001 0.000 0.713 23 K HN 0.317 nan 8.250 nan 0.000 0.444 24 T N -0.310 114.231 114.554 -0.021 0.000 2.701 24 T HA -0.005 4.387 4.350 0.071 0.000 0.263 24 T C 2.250 176.931 174.700 -0.032 0.000 1.040 24 T CA 1.275 63.359 62.100 -0.026 0.000 1.147 24 T CB -0.676 68.165 68.868 -0.045 0.000 0.865 24 T HN 0.678 nan 8.240 nan 0.000 0.426 25 G N 1.442 110.212 108.800 -0.050 0.000 2.446 25 G HA2 -0.156 3.847 3.960 0.071 0.000 0.217 25 G HA3 -0.156 3.847 3.960 0.071 0.000 0.217 25 G C 1.492 176.354 174.900 -0.063 0.000 1.168 25 G CA 0.611 45.672 45.100 -0.065 0.000 0.771 25 G HN 0.447 nan 8.290 nan 0.000 0.551 26 L N 0.591 121.779 121.223 -0.060 0.000 2.141 26 L HA 0.019 4.402 4.340 0.071 0.000 0.209 26 L C 3.364 180.195 176.870 -0.066 0.000 1.094 26 L CA 0.801 55.597 54.840 -0.072 0.000 0.763 26 L CB -0.340 41.678 42.059 -0.068 0.000 0.908 26 L HN 0.304 nan 8.230 nan 0.000 0.437 27 A N 0.344 123.154 122.820 -0.017 0.000 1.898 27 A HA -0.138 4.225 4.320 0.071 0.000 0.216 27 A C 2.254 179.880 177.584 0.069 0.000 1.181 27 A CA 1.286 53.355 52.037 0.053 0.000 0.620 27 A CB -0.628 18.436 19.000 0.107 0.000 0.819 27 A HN 0.334 nan 8.150 nan 0.000 0.442 28 L N -0.679 120.563 121.223 0.032 0.000 2.017 28 L HA -0.191 4.191 4.340 0.071 0.000 0.208 28 L C 2.551 179.416 176.870 -0.008 0.000 1.073 28 L CA 1.162 56.020 54.840 0.032 0.000 0.745 28 L CB -0.639 41.421 42.059 0.002 0.000 0.894 28 L HN 0.358 nan 8.230 nan 0.000 0.432 29 L N -0.493 120.695 121.223 -0.058 0.000 2.131 29 L HA -0.212 4.171 4.340 0.071 0.000 0.210 29 L C 2.813 179.608 176.870 -0.125 0.000 1.092 29 L CA 1.197 55.981 54.840 -0.093 0.000 0.759 29 L CB -0.447 41.543 42.059 -0.115 0.000 0.903 29 L HN 0.259 nan 8.230 nan 0.000 0.435 30 R N -1.158 119.227 120.500 -0.192 0.000 2.119 30 R HA -0.124 4.259 4.340 0.071 0.000 0.222 30 R C 1.549 177.598 176.300 -0.419 0.000 1.088 30 R CA 1.302 57.168 56.100 -0.389 0.000 0.984 30 R CB 0.139 30.069 30.300 -0.617 0.000 0.884 30 R HN 0.278 nan 8.270 nan 0.000 0.447 31 Y N -1.304 119.008 120.300 0.020 0.000 2.452 31 Y HA 0.300 4.894 4.550 0.073 0.000 0.262 31 Y C 0.561 176.482 175.900 0.034 0.000 1.089 31 Y CA -0.329 57.801 58.100 0.050 0.000 1.262 31 Y CB 0.416 38.920 38.460 0.074 0.000 1.236 31 Y HN -0.121 nan 8.280 nan 0.000 0.512 32 S N 1.330 117.117 115.700 0.144 0.000 2.516 32 S HA 0.013 4.526 4.470 0.071 0.000 0.282 32 S C 0.955 175.590 174.600 0.059 0.000 1.286 32 S CA -0.177 58.080 58.200 0.095 0.000 1.066 32 S CB 0.509 63.745 63.200 0.061 0.000 0.884 32 S HN 0.445 nan 8.310 nan 0.000 0.491 33 E N 2.868 123.104 120.200 0.060 0.000 2.502 33 E HA 0.129 4.522 4.350 0.071 0.000 0.194 33 E C 0.775 177.391 176.600 0.026 0.000 1.062 33 E CA -0.056 56.365 56.400 0.035 0.000 0.867 33 E CB 0.169 29.891 29.700 0.037 0.000 0.888 33 E HN 0.728 nan 8.360 nan 0.000 0.510 34 A N 2.910 125.748 122.820 0.031 0.000 2.425 34 A HA 0.166 4.528 4.320 0.071 0.000 0.242 34 A C -2.116 175.473 177.584 0.008 0.000 1.077 34 A CA -1.092 50.959 52.037 0.024 0.000 0.781 34 A CB -0.145 18.874 19.000 0.031 0.000 1.020 34 A HN -0.080 nan 8.150 nan 0.000 0.494 35 P HA 0.233 nan 4.420 nan 0.000 0.268 35 P C -0.822 176.466 177.300 -0.019 0.000 1.541 35 P CA 0.357 63.455 63.100 -0.004 0.000 1.093 35 P CB -0.197 31.506 31.700 0.006 0.000 1.551 36 I N 3.931 124.475 120.570 -0.043 0.000 2.322 36 I HA -0.003 4.209 4.170 0.071 0.000 0.292 36 I C 1.793 177.840 176.117 -0.117 0.000 1.060 36 I CA -0.300 60.955 61.300 -0.074 0.000 1.309 36 I CB 1.301 39.248 38.000 -0.088 0.000 1.415 36 I HN 0.143 nan 8.210 nan 0.000 0.492 37 V N 3.378 123.226 119.914 -0.110 0.000 3.590 37 V HA 0.545 4.708 4.120 0.071 0.000 0.265 37 V C 0.687 176.583 176.094 -0.330 0.000 1.239 37 V CA 0.479 62.688 62.300 -0.152 0.000 1.117 37 V CB -0.213 31.604 31.823 -0.011 0.000 0.818 37 V HN 0.703 nan 8.190 nan 0.000 0.451 38 A N -0.692 121.964 122.820 -0.274 0.000 2.594 38 A HA 0.751 5.114 4.320 0.071 0.000 0.296 38 A C -1.282 176.160 177.584 -0.236 0.000 1.061 38 A CA -0.350 51.488 52.037 -0.332 0.000 0.689 38 A CB 1.904 20.753 19.000 -0.252 0.000 1.280 38 A HN 0.352 nan 8.150 nan 0.000 0.406 39 V N 2.393 122.159 119.914 -0.247 0.000 2.448 39 V HA 0.441 4.604 4.120 0.071 0.000 0.295 39 V C -0.503 175.472 176.094 -0.199 0.000 1.025 39 V CA -0.189 61.986 62.300 -0.208 0.000 0.859 39 V CB 1.417 33.119 31.823 -0.202 0.000 0.988 39 V HN 0.673 nan 8.190 nan 0.000 0.431 40 I N 4.706 125.137 120.570 -0.231 0.000 2.306 40 I HA 0.477 4.689 4.170 0.071 0.000 0.288 40 I C -0.735 175.119 176.117 -0.439 0.000 1.036 40 I CA 0.120 61.245 61.300 -0.293 0.000 1.221 40 I CB 1.090 38.900 38.000 -0.318 0.000 1.385 40 I HN 0.545 nan 8.210 nan 0.000 0.472 41 D N 5.511 125.753 120.400 -0.263 0.000 2.452 41 D HA 0.152 4.835 4.640 0.071 0.000 0.226 41 D C 0.903 177.232 176.300 0.048 0.000 1.366 41 D CA -0.671 53.244 54.000 -0.142 0.000 0.986 41 D CB 1.191 41.928 40.800 -0.106 0.000 1.420 41 D HN 0.540 nan 8.370 nan 0.000 0.583 42 R N 2.537 123.188 120.500 0.252 0.000 2.159 42 R HA -0.091 4.291 4.340 0.071 0.000 0.237 42 R C 0.469 176.816 176.300 0.077 0.000 1.131 42 R CA 0.942 57.136 56.100 0.156 0.000 0.982 42 R CB -0.248 30.131 30.300 0.131 0.000 0.868 42 R HN 0.116 nan 8.270 nan 0.000 0.453 43 N N 0.156 118.899 118.700 0.070 0.000 2.457 43 N HA -0.022 4.761 4.740 0.071 0.000 0.180 43 N C 0.367 175.888 175.510 0.018 0.000 1.050 43 N CA 0.853 53.925 53.050 0.036 0.000 0.906 43 N CB 0.159 38.664 38.487 0.031 0.000 0.968 43 N HN 0.288 nan 8.380 nan 0.000 0.445 44 C N 0.083 119.390 119.300 0.011 0.000 3.255 44 C HA 0.536 5.038 4.460 0.071 0.000 0.282 44 C C 0.846 175.834 174.990 -0.004 0.000 1.441 44 C CA -1.398 57.617 59.018 -0.004 0.000 1.785 44 C CB -1.212 26.514 27.740 -0.024 0.000 2.583 44 C HN 0.312 nan 8.230 nan 0.000 0.615 45 A N 0.741 123.566 122.820 0.008 0.000 2.566 45 A HA 0.412 4.775 4.320 0.071 0.000 0.245 45 A C 1.501 179.097 177.584 0.020 0.000 1.056 45 A CA 1.464 53.509 52.037 0.013 0.000 0.757 45 A CB -0.551 18.467 19.000 0.029 0.000 0.979 45 A HN 1.665 nan 8.150 nan 0.000 0.508 46 G N 1.521 110.336 108.800 0.025 0.000 2.179 46 G HA2 -0.245 3.757 3.960 0.071 0.000 0.260 46 G HA3 -0.245 3.757 3.960 0.071 0.000 0.260 46 G C 0.282 175.206 174.900 0.039 0.000 0.977 46 G CA 0.714 45.839 45.100 0.041 0.000 0.641 46 G HN 0.959 nan 8.290 nan 0.000 0.533 47 Q N 0.188 120.001 119.800 0.023 0.000 2.249 47 Q HA 0.555 4.938 4.340 0.071 0.000 0.226 47 Q C 0.410 176.431 176.000 0.035 0.000 0.983 47 Q CA 0.143 55.959 55.803 0.020 0.000 0.930 47 Q CB 1.214 29.954 28.738 0.003 0.000 1.193 47 Q HN 0.259 nan 8.270 nan 0.000 0.508 48 S N 0.769 116.489 115.700 0.034 0.000 2.474 48 S HA 0.050 4.563 4.470 0.071 0.000 0.276 48 S C 0.766 175.374 174.600 0.014 0.000 1.227 48 S CA -0.517 57.716 58.200 0.055 0.000 1.050 48 S CB 0.366 63.588 63.200 0.037 0.000 0.939 48 S HN 0.590 nan 8.310 nan 0.000 0.490 49 L N 6.487 127.716 121.223 0.010 0.000 2.012 49 L HA -0.039 4.343 4.340 0.071 0.000 0.210 49 L C 2.549 179.375 176.870 -0.074 0.000 1.073 49 L CA 1.962 56.770 54.840 -0.054 0.000 0.748 49 L CB -0.687 41.317 42.059 -0.091 0.000 0.891 49 L HN 0.842 nan 8.230 nan 0.000 0.431 50 R N -0.771 119.696 120.500 -0.055 0.000 2.083 50 R HA -0.176 4.206 4.340 0.071 0.000 0.237 50 R C 2.100 178.327 176.300 -0.122 0.000 1.137 50 R CA 1.707 57.733 56.100 -0.124 0.000 0.951 50 R CB -0.193 30.068 30.300 -0.065 0.000 0.851 50 R HN 0.409 nan 8.270 nan 0.000 0.434 51 E N 0.805 120.969 120.200 -0.060 0.000 2.077 51 E HA -0.191 4.201 4.350 0.071 0.000 0.193 51 E C 1.991 178.557 176.600 -0.057 0.000 0.989 51 E CA 1.604 57.974 56.400 -0.049 0.000 0.800 51 E CB -0.268 29.419 29.700 -0.021 0.000 0.746 51 E HN 0.659 nan 8.360 nan 0.000 0.452 52 I N -1.217 119.320 120.570 -0.056 0.000 3.030 52 I HA 0.022 4.234 4.170 0.071 0.000 0.270 52 I C 1.894 177.969 176.117 -0.070 0.000 1.211 52 I CA 1.483 62.751 61.300 -0.053 0.000 1.479 52 I CB -0.142 37.834 38.000 -0.040 0.000 1.105 52 I HN -0.041 nan 8.210 nan 0.000 0.447 53 T N -3.162 111.333 114.554 -0.098 0.000 2.999 53 T HA 0.416 4.808 4.350 0.071 0.000 0.247 53 T C 1.652 176.257 174.700 -0.158 0.000 1.012 53 T CA 0.648 62.678 62.100 -0.117 0.000 1.048 53 T CB 0.447 69.238 68.868 -0.128 0.000 1.020 53 T HN 0.580 nan 8.240 nan 0.000 0.478 54 G N 1.731 110.400 108.800 -0.218 0.000 2.157 54 G HA2 -0.179 3.824 3.960 0.071 0.000 0.248 54 G HA3 -0.179 3.824 3.960 0.071 0.000 0.248 54 G C -0.005 174.575 174.900 -0.533 0.000 0.979 54 G CA 0.064 44.962 45.100 -0.336 0.000 0.650 54 G HN 0.677 nan 8.290 nan 0.000 0.529 55 I N 0.789 121.116 120.570 -0.405 0.000 2.371 55 I HA 0.296 4.509 4.170 0.071 0.000 0.290 55 I C 0.265 176.142 176.117 -0.401 0.000 1.028 55 I CA -0.941 60.141 61.300 -0.364 0.000 1.345 55 I CB 0.622 38.489 38.000 -0.222 0.000 1.407 55 I HN 0.036 nan 8.210 nan 0.000 0.501 56 Y N 6.731 126.988 120.300 -0.072 0.000 2.636 56 Y HA 0.399 4.991 4.550 0.070 0.000 0.334 56 Y C 0.452 176.327 175.900 -0.042 0.000 1.286 56 Y CA -0.159 57.911 58.100 -0.049 0.000 1.688 56 Y CB -0.319 38.110 38.460 -0.051 0.000 1.662 56 Y HN 0.452 nan 8.280 nan 0.000 0.465 57 R N 1.527 122.059 120.500 0.054 0.000 2.604 57 R HA 0.276 4.659 4.340 0.071 0.000 0.261 57 R C -2.292 174.044 176.300 0.061 0.000 1.080 57 R CA -0.923 55.202 56.100 0.040 0.000 0.917 57 R CB 1.294 31.577 30.300 -0.028 0.000 1.252 57 R HN 0.298 nan 8.270 nan 0.000 0.456 58 Y N 4.012 124.290 120.300 -0.037 0.000 2.328 58 Y HA 0.614 5.189 4.550 0.042 0.000 0.337 58 Y C -1.439 174.418 175.900 -0.072 0.000 1.008 58 Y CA -0.344 57.726 58.100 -0.050 0.000 1.129 58 Y CB 1.499 39.938 38.460 -0.034 0.000 1.185 58 Y HN 0.261 nan 8.280 nan 0.000 0.476 59 V N 8.460 127.795 119.914 -0.964 0.000 2.711 59 V HA 0.372 4.535 4.120 0.071 0.000 0.304 59 V C -2.410 173.077 176.094 -1.012 0.000 1.097 59 V CA -1.881 59.879 62.300 -0.900 0.000 0.906 59 V CB 2.085 33.640 31.823 -0.447 0.000 1.015 59 V HN 0.719 nan 8.190 nan 0.000 0.427 60 P HA 0.296 nan 4.420 nan 0.000 0.268 60 P C -0.683 176.399 177.300 -0.364 0.000 1.205 60 P CA 0.164 62.952 63.100 -0.519 0.000 0.771 60 P CB 0.819 32.221 31.700 -0.497 0.000 0.858 61 I N 3.116 123.574 120.570 -0.187 0.000 2.336 61 I HA 0.286 4.498 4.170 0.071 0.000 0.292 61 I C 0.697 176.771 176.117 -0.070 0.000 0.991 61 I CA -0.910 60.308 61.300 -0.136 0.000 1.227 61 I CB 1.485 39.430 38.000 -0.092 0.000 1.366 61 I HN 0.145 nan 8.210 nan 0.000 0.466 62 V N 2.016 121.891 119.914 -0.066 0.000 2.960 62 V HA 0.632 4.795 4.120 0.071 0.000 0.315 62 V C 0.761 176.859 176.094 0.007 0.000 1.087 62 V CA -0.611 61.692 62.300 0.004 0.000 0.982 62 V CB 1.368 33.224 31.823 0.054 0.000 1.039 62 V HN 0.779 nan 8.190 nan 0.000 0.437 63 K N 1.014 121.442 120.400 0.046 0.000 2.283 63 K HA 0.354 4.717 4.320 0.071 0.000 0.202 63 K C 0.921 177.604 176.600 0.138 0.000 1.048 63 K CA 1.412 57.745 56.287 0.078 0.000 0.948 63 K CB -0.682 31.858 32.500 0.067 0.000 0.742 63 K HN 1.748 nan 8.250 nan 0.000 0.458 64 S N -3.546 112.212 115.700 0.097 0.000 2.636 64 S HA 0.339 4.852 4.470 0.071 0.000 0.266 64 S C 0.765 175.401 174.600 0.062 0.000 1.147 64 S CA -0.107 58.167 58.200 0.123 0.000 0.815 64 S CB 1.230 64.498 63.200 0.113 0.000 1.119 64 S HN 0.101 nan 8.310 nan 0.000 0.470 65 V N 1.045 120.997 119.914 0.063 0.000 2.392 65 V HA -0.138 4.025 4.120 0.071 0.000 0.249 65 V C 2.753 178.875 176.094 0.046 0.000 1.059 65 V CA 2.702 65.024 62.300 0.038 0.000 1.051 65 V CB -1.136 30.710 31.823 0.038 0.000 0.658 65 V HN 1.003 nan 8.190 nan 0.000 0.455 66 E N 0.799 121.029 120.200 0.051 0.000 2.051 66 E HA -0.196 4.197 4.350 0.071 0.000 0.192 66 E C 2.122 178.749 176.600 0.046 0.000 0.991 66 E CA 1.693 58.119 56.400 0.043 0.000 0.799 66 E CB -0.461 29.263 29.700 0.040 0.000 0.748 66 E HN 0.533 nan 8.360 nan 0.000 0.449 67 A N 0.365 123.220 122.820 0.057 0.000 2.015 67 A HA 0.063 4.426 4.320 0.071 0.000 0.219 67 A C 2.323 179.980 177.584 0.122 0.000 1.163 67 A CA 1.533 53.613 52.037 0.072 0.000 0.646 67 A CB -0.683 18.363 19.000 0.077 0.000 0.806 67 A HN 0.373 nan 8.150 nan 0.000 0.448 68 A N -0.064 122.826 122.820 0.116 0.000 2.015 68 A HA 0.046 4.409 4.320 0.071 0.000 0.219 68 A C 2.006 179.692 177.584 0.169 0.000 1.163 68 A CA 1.118 53.258 52.037 0.171 0.000 0.646 68 A CB -0.538 18.503 19.000 0.068 0.000 0.806 68 A HN 0.478 nan 8.150 nan 0.000 0.448 69 L N -0.608 120.663 121.223 0.080 0.000 2.127 69 L HA -0.243 4.139 4.340 0.071 0.000 0.211 69 L C 2.498 179.369 176.870 0.002 0.000 1.089 69 L CA 1.782 56.647 54.840 0.042 0.000 0.757 69 L CB -0.603 41.469 42.059 0.022 0.000 0.899 69 L HN 0.578 nan 8.230 nan 0.000 0.434 70 E N 0.074 120.237 120.200 -0.062 0.000 2.171 70 E HA -0.244 4.149 4.350 0.071 0.000 0.197 70 E C 1.531 177.918 176.600 -0.356 0.000 0.997 70 E CA 1.438 57.692 56.400 -0.243 0.000 0.810 70 E CB 0.002 29.469 29.700 -0.388 0.000 0.738 70 E HN 0.556 nan 8.360 nan 0.000 0.467 71 Y N -0.677 119.621 120.300 -0.003 0.000 2.466 71 Y HA 0.170 4.735 4.550 0.025 0.000 0.272 71 Y C 1.057 176.954 175.900 -0.005 0.000 1.169 71 Y CA 0.723 58.820 58.100 -0.005 0.000 1.285 71 Y CB 0.213 38.663 38.460 -0.017 0.000 1.078 71 Y HN -0.038 nan 8.280 nan 0.000 0.523 72 K N -0.030 120.420 120.400 0.083 0.000 3.257 72 K HA -0.180 4.182 4.320 0.071 0.000 0.270 72 K C -2.868 173.768 176.600 0.061 0.000 0.984 72 K CA 0.668 56.988 56.287 0.054 0.000 0.739 72 K CB -3.085 29.435 32.500 0.034 0.000 1.351 72 K HN 0.363 nan 8.250 nan 0.000 0.463 73 P HA 0.211 nan 4.420 nan 0.000 0.275 73 P C 0.076 177.397 177.300 0.034 0.000 1.228 73 P CA 0.064 63.191 63.100 0.045 0.000 0.786 73 P CB 1.086 32.808 31.700 0.036 0.000 0.927 74 Q N 0.029 119.847 119.800 0.029 0.000 2.392 74 Q HA 0.197 4.580 4.340 0.071 0.000 0.219 74 Q C -0.124 175.895 176.000 0.031 0.000 0.895 74 Q CA 0.393 56.213 55.803 0.029 0.000 0.929 74 Q CB 0.673 29.427 28.738 0.026 0.000 1.077 74 Q HN 0.246 nan 8.270 nan 0.000 0.532 75 V N 1.314 121.246 119.914 0.030 0.000 2.686 75 V HA 0.307 4.470 4.120 0.071 0.000 0.306 75 V C -1.326 174.780 176.094 0.021 0.000 1.065 75 V CA -0.931 61.391 62.300 0.036 0.000 0.894 75 V CB 2.155 34.008 31.823 0.051 0.000 1.004 75 V HN 0.051 nan 8.190 nan 0.000 0.424 76 L N 5.660 126.894 121.223 0.018 0.000 2.272 76 L HA 0.704 5.087 4.340 0.071 0.000 0.289 76 L C -0.523 176.339 176.870 -0.013 0.000 1.032 76 L CA 0.110 54.945 54.840 -0.009 0.000 0.810 76 L CB 1.518 43.569 42.059 -0.013 0.000 1.205 76 L HN 0.490 nan 8.230 nan 0.000 0.422 77 V N 6.803 126.697 119.914 -0.034 0.000 2.370 77 V HA 0.363 4.525 4.120 0.071 0.000 0.283 77 V C 0.428 176.472 176.094 -0.084 0.000 1.023 77 V CA -0.619 61.656 62.300 -0.043 0.000 0.857 77 V CB 1.403 33.208 31.823 -0.030 0.000 0.985 77 V HN 0.592 nan 8.190 nan 0.000 0.443 78 I N 4.368 124.882 120.570 -0.094 0.000 2.494 78 I HA 0.171 4.384 4.170 0.071 0.000 0.289 78 I C 1.381 177.432 176.117 -0.109 0.000 1.106 78 I CA 0.615 61.843 61.300 -0.121 0.000 1.369 78 I CB 0.687 38.628 38.000 -0.099 0.000 1.410 78 I HN 0.803 nan 8.210 nan 0.000 0.523 79 G N 7.623 116.348 108.800 -0.124 0.000 3.393 79 G HA2 0.392 4.395 3.960 0.071 0.000 0.255 79 G HA3 0.392 4.395 3.960 0.071 0.000 0.255 79 G C 0.322 175.173 174.900 -0.081 0.000 1.097 79 G CA -0.067 44.974 45.100 -0.098 0.000 0.780 79 G HN 0.631 nan 8.290 nan 0.000 0.540 80 I N -3.243 117.281 120.570 -0.077 0.000 2.934 80 I HA 0.910 5.122 4.170 0.071 0.000 0.306 80 I C -0.816 175.349 176.117 0.080 0.000 1.110 80 I CA -1.724 59.568 61.300 -0.013 0.000 1.019 80 I CB 2.641 40.627 38.000 -0.025 0.000 1.227 80 I HN -0.059 nan 8.210 nan 0.000 0.434 81 A N 3.854 126.737 122.820 0.106 0.000 2.488 81 A HA 0.817 5.180 4.320 0.071 0.000 0.295 81 A C -2.960 174.676 177.584 0.086 0.000 1.045 81 A CA -1.253 50.850 52.037 0.109 0.000 0.703 81 A CB 1.321 20.349 19.000 0.047 0.000 1.271 81 A HN 0.604 nan 8.150 nan 0.000 0.400 82 P HA 0.396 nan 4.420 nan 0.000 0.275 82 P C 0.011 177.317 177.300 0.010 0.000 1.228 82 P CA -0.170 62.936 63.100 0.010 0.000 0.786 82 P CB 0.586 32.240 31.700 -0.077 0.000 0.927 83 K N 1.746 122.155 120.400 0.015 0.000 2.366 83 K HA 0.283 4.646 4.320 0.071 0.000 0.279 83 K C 1.250 177.856 176.600 0.009 0.000 1.098 83 K CA 0.324 56.622 56.287 0.018 0.000 1.087 83 K CB -1.736 30.775 32.500 0.019 0.000 0.901 83 K HN 0.901 nan 8.250 nan 0.000 0.463 84 G N 1.530 110.339 108.800 0.015 0.000 2.396 84 G HA2 -0.022 3.980 3.960 0.071 0.000 0.288 84 G HA3 -0.022 3.980 3.960 0.071 0.000 0.288 84 G C 0.683 175.577 174.900 -0.010 0.000 0.926 84 G CA 0.595 45.700 45.100 0.008 0.000 1.211 84 G HN 1.826 nan 8.290 nan 0.000 0.496 85 G N -0.795 107.989 108.800 -0.026 0.000 4.803 85 G HA2 0.620 4.623 3.960 0.071 0.000 0.266 85 G HA3 0.620 4.623 3.960 0.071 0.000 0.266 85 G C 1.244 176.096 174.900 -0.079 0.000 1.111 85 G CA 1.265 46.335 45.100 -0.049 0.000 0.874 85 G HN 1.723 nan 8.290 nan 0.000 0.555 86 G N 1.204 109.971 108.800 -0.054 0.000 2.692 86 G HA2 -0.327 3.676 3.960 0.071 0.000 0.339 86 G HA3 -0.327 3.676 3.960 0.071 0.000 0.339 86 G C 0.194 175.011 174.900 -0.139 0.000 1.226 86 G CA 0.855 45.922 45.100 -0.054 0.000 0.979 86 G HN 0.640 nan 8.290 nan 0.000 0.549 87 I N 2.626 123.096 120.570 -0.168 0.000 2.420 87 I HA 0.361 4.574 4.170 0.071 0.000 0.282 87 I C -2.163 173.704 176.117 -0.415 0.000 1.019 87 I CA -1.903 59.168 61.300 -0.382 0.000 1.130 87 I CB 1.127 38.920 38.000 -0.345 0.000 1.262 87 I HN 0.133 nan 8.210 nan 0.000 0.454 88 P HA 0.193 nan 4.420 nan 0.000 0.269 88 P C 1.023 178.178 177.300 -0.242 0.000 1.215 88 P CA 0.189 63.018 63.100 -0.452 0.000 0.780 88 P CB 0.748 32.103 31.700 -0.575 0.000 0.898 89 D N 1.535 121.942 120.400 0.011 0.000 2.218 89 D HA -0.196 4.487 4.640 0.071 0.000 0.204 89 D C 1.144 177.581 176.300 0.228 0.000 0.976 89 D CA 1.519 55.650 54.000 0.217 0.000 0.853 89 D CB -0.743 40.152 40.800 0.158 0.000 0.939 89 D HN 0.616 nan 8.370 nan 0.000 0.481 90 D N -1.259 119.222 120.400 0.134 0.000 2.347 90 D HA -0.077 4.606 4.640 0.071 0.000 0.215 90 D C 1.257 177.681 176.300 0.207 0.000 0.976 90 D CA 0.289 54.379 54.000 0.151 0.000 0.884 90 D CB -0.565 40.287 40.800 0.087 0.000 0.915 90 D HN 0.526 nan 8.370 nan 0.000 0.526 91 Y N 0.092 120.323 120.300 -0.115 0.000 2.220 91 Y HA 0.001 4.595 4.550 0.074 0.000 0.291 91 Y C 1.935 177.746 175.900 -0.148 0.000 1.129 91 Y CA -0.071 57.914 58.100 -0.192 0.000 1.161 91 Y CB -1.101 37.129 38.460 -0.384 0.000 0.997 91 Y HN 0.024 nan 8.280 nan 0.000 0.522 92 W N 0.222 121.633 121.300 0.186 0.000 2.305 92 W HA -0.248 4.455 4.660 0.072 0.000 0.308 92 W C 2.326 178.892 176.519 0.078 0.000 1.226 92 W CA 1.272 58.681 57.345 0.107 0.000 1.253 92 W CB -0.938 28.563 29.460 0.069 0.000 1.146 92 W HN -0.021 nan 8.180 nan 0.000 0.507 93 I N 0.046 120.785 120.570 0.282 0.000 2.163 93 I HA -0.308 3.905 4.170 0.071 0.000 0.243 93 I C 2.469 178.662 176.117 0.128 0.000 1.085 93 I CA 1.369 62.772 61.300 0.171 0.000 1.347 93 I CB -0.585 37.487 38.000 0.119 0.000 1.044 93 I HN -0.019 nan 8.210 nan 0.000 0.408 94 E N 0.688 120.951 120.200 0.105 0.000 2.077 94 E HA -0.161 4.231 4.350 0.071 0.000 0.193 94 E C 2.361 178.998 176.600 0.062 0.000 0.989 94 E CA 1.153 57.597 56.400 0.074 0.000 0.800 94 E CB -0.289 29.447 29.700 0.060 0.000 0.746 94 E HN 0.515 nan 8.360 nan 0.000 0.452 95 L N 0.707 121.975 121.223 0.074 0.000 1.994 95 L HA -0.176 4.207 4.340 0.071 0.000 0.208 95 L C 2.523 179.461 176.870 0.113 0.000 1.071 95 L CA 1.330 56.218 54.840 0.080 0.000 0.745 95 L CB -0.465 41.649 42.059 0.092 0.000 0.892 95 L HN 0.045 nan 8.230 nan 0.000 0.431 96 K N -0.418 120.075 120.400 0.155 0.000 2.097 96 K HA -0.133 4.229 4.320 0.071 0.000 0.206 96 K C 2.081 178.735 176.600 0.090 0.000 1.049 96 K CA 1.816 58.182 56.287 0.132 0.000 0.933 96 K CB -0.320 32.265 32.500 0.143 0.000 0.717 96 K HN 0.303 nan 8.250 nan 0.000 0.442 97 T N 1.100 115.703 114.554 0.082 0.000 2.746 97 T HA -0.151 4.242 4.350 0.071 0.000 0.267 97 T C 2.004 176.735 174.700 0.052 0.000 1.039 97 T CA 1.378 63.515 62.100 0.062 0.000 1.142 97 T CB -0.231 68.672 68.868 0.059 0.000 0.866 97 T HN 0.331 nan 8.240 nan 0.000 0.444 98 A N 1.273 124.124 122.820 0.052 0.000 1.902 98 A HA 0.031 4.393 4.320 0.071 0.000 0.217 98 A C 2.319 179.931 177.584 0.047 0.000 1.181 98 A CA 1.135 53.198 52.037 0.043 0.000 0.623 98 A CB -0.822 18.198 19.000 0.035 0.000 0.818 98 A HN 0.464 nan 8.150 nan 0.000 0.443 99 L N -0.868 120.390 121.223 0.057 0.000 2.046 99 L HA -0.241 4.141 4.340 0.071 0.000 0.208 99 L C 2.839 179.738 176.870 0.048 0.000 1.077 99 L CA 1.545 56.419 54.840 0.057 0.000 0.747 99 L CB -0.652 41.450 42.059 0.072 0.000 0.896 99 L HN 0.486 nan 8.230 nan 0.000 0.432 100 Q N -0.308 119.521 119.800 0.048 0.000 2.291 100 Q HA -0.117 4.266 4.340 0.071 0.000 0.205 100 Q C 2.025 178.045 176.000 0.033 0.000 0.970 100 Q CA 1.195 57.021 55.803 0.039 0.000 0.876 100 Q CB -0.095 28.666 28.738 0.038 0.000 0.935 100 Q HN 0.530 nan 8.270 nan 0.000 0.455 101 A N 0.553 123.394 122.820 0.034 0.000 2.238 101 A HA 0.360 4.723 4.320 0.071 0.000 0.208 101 A C 0.937 178.538 177.584 0.027 0.000 1.177 101 A CA 0.728 52.782 52.037 0.029 0.000 0.804 101 A CB -0.385 18.633 19.000 0.030 0.000 0.823 101 A HN 0.379 nan 8.150 nan 0.000 0.482 105 L N 2.214 123.488 121.223 0.086 0.000 2.410 105 L HA 0.897 5.280 4.340 0.071 0.000 0.270 105 L C -1.372 175.564 176.870 0.109 0.000 0.983 105 L CA -0.363 54.523 54.840 0.077 0.000 0.822 105 L CB 0.999 43.098 42.059 0.067 0.000 1.285 105 L HN 0.694 nan 8.230 nan 0.000 0.409 106 V N 4.225 124.184 119.914 0.075 0.000 2.357 106 V HA 0.518 4.681 4.120 0.071 0.000 0.284 106 V C -0.317 175.737 176.094 -0.068 0.000 1.018 106 V CA -0.614 61.719 62.300 0.054 0.000 0.841 106 V CB 1.622 33.504 31.823 0.097 0.000 0.991 106 V HN 0.882 nan 8.190 nan 0.000 0.437 107 N N 3.607 122.224 118.700 -0.138 0.000 2.479 107 N HA 0.484 5.266 4.740 0.071 0.000 0.261 107 N C 0.694 176.052 175.510 -0.253 0.000 0.979 107 N CA -0.042 52.917 53.050 -0.151 0.000 0.930 107 N CB 1.981 40.418 38.487 -0.083 0.000 1.172 107 N HN 0.623 nan 8.380 nan 0.000 0.499 108 G N 2.622 111.289 108.800 -0.223 0.000 3.088 108 G HA2 0.149 4.151 3.960 0.071 0.000 0.217 108 G HA3 0.149 4.151 3.960 0.071 0.000 0.217 108 G C 0.505 175.284 174.900 -0.202 0.000 1.159 108 G CA -0.101 44.849 45.100 -0.250 0.000 0.760 108 G HN 0.467 nan 8.290 nan 0.000 0.550 109 L N -0.083 121.059 121.223 -0.136 0.000 2.464 109 L HA 0.190 4.573 4.340 0.071 0.000 0.264 109 L C 1.717 178.532 176.870 -0.092 0.000 1.199 109 L CA -0.866 53.919 54.840 -0.092 0.000 0.818 109 L CB 0.492 42.533 42.059 -0.029 0.000 1.102 109 L HN 0.114 nan 8.230 nan 0.000 0.473 110 H N 0.166 119.212 119.070 -0.040 0.000 2.387 110 H HA -0.057 4.542 4.556 0.071 0.000 0.299 110 H C 0.291 175.609 175.328 -0.018 0.000 1.090 110 H CA 0.937 56.968 56.048 -0.029 0.000 1.332 110 H CB 0.098 29.848 29.762 -0.020 0.000 1.386 110 H HN 0.535 nan 8.280 nan 0.000 0.516 111 T N 5.058 119.677 114.554 0.107 0.000 2.769 111 T HA 0.103 4.496 4.350 0.071 0.000 0.293 111 T C -2.239 172.491 174.700 0.051 0.000 0.931 111 T CA -1.135 61.007 62.100 0.070 0.000 1.139 111 T CB 1.432 70.331 68.868 0.052 0.000 0.881 111 T HN 0.215 nan 8.240 nan 0.000 0.532 112 P HA 0.247 nan 4.420 nan 0.000 0.280 112 P C 0.024 177.373 177.300 0.082 0.000 1.244 112 P CA -0.318 62.816 63.100 0.057 0.000 0.784 112 P CB 1.032 32.769 31.700 0.062 0.000 0.913 113 L N 1.992 123.263 121.223 0.079 0.000 2.664 113 L HA 0.181 4.564 4.340 0.071 0.000 0.233 113 L C 2.247 179.188 176.870 0.118 0.000 1.113 113 L CA 0.318 55.228 54.840 0.116 0.000 0.896 113 L CB -0.236 41.877 42.059 0.091 0.000 1.163 113 L HN 0.312 nan 8.230 nan 0.000 0.497 114 A N 0.541 123.420 122.820 0.100 0.000 2.015 114 A HA -0.114 4.249 4.320 0.071 0.000 0.219 114 A C 1.230 178.866 177.584 0.085 0.000 1.163 114 A CA 1.366 53.461 52.037 0.097 0.000 0.646 114 A CB -0.459 18.601 19.000 0.100 0.000 0.806 114 A HN 0.496 nan 8.150 nan 0.000 0.448 115 N N -0.689 118.061 118.700 0.083 0.000 2.401 115 N HA 0.350 5.133 4.740 0.071 0.000 0.264 115 N C -0.899 174.652 175.510 0.069 0.000 1.238 115 N CA -0.095 52.995 53.050 0.068 0.000 0.889 115 N CB 0.704 39.225 38.487 0.057 0.000 1.196 115 N HN 0.339 nan 8.380 nan 0.000 0.511 116 I N 1.172 121.795 120.570 0.089 0.000 2.304 116 I HA 0.210 4.423 4.170 0.071 0.000 0.291 116 I C -1.431 174.719 176.117 0.054 0.000 1.018 116 I CA -2.168 59.181 61.300 0.082 0.000 1.260 116 I CB 1.684 39.775 38.000 0.150 0.000 1.390 116 I HN -0.098 nan 8.210 nan 0.000 0.475 117 P HA -0.182 nan 4.420 nan 0.000 0.217 117 P C 0.650 177.954 177.300 0.007 0.000 1.151 117 P CA 1.424 64.531 63.100 0.011 0.000 0.849 117 P CB 0.157 31.853 31.700 -0.006 0.000 0.787 118 D N -1.428 118.961 120.400 -0.017 0.000 2.218 118 D HA -0.088 4.595 4.640 0.071 0.000 0.204 118 D C 1.842 178.162 176.300 0.034 0.000 0.976 118 D CA 0.867 54.851 54.000 -0.027 0.000 0.853 118 D CB -0.505 40.224 40.800 -0.118 0.000 0.939 118 D HN 0.211 nan 8.370 nan 0.000 0.481 119 L N -0.042 121.228 121.223 0.078 0.000 2.200 119 L HA 0.051 4.434 4.340 0.071 0.000 0.200 119 L C 1.921 178.841 176.870 0.083 0.000 1.072 119 L CA 0.313 55.224 54.840 0.117 0.000 0.787 119 L CB -0.276 41.891 42.059 0.181 0.000 0.957 119 L HN -0.069 nan 8.230 nan 0.000 0.459 120 N N 1.004 119.746 118.700 0.070 0.000 2.137 120 N HA -0.194 4.589 4.740 0.071 0.000 0.190 120 N C 1.793 177.328 175.510 0.042 0.000 1.017 120 N CA 1.642 54.724 53.050 0.054 0.000 0.859 120 N CB -0.163 38.352 38.487 0.046 0.000 1.002 120 N HN 0.318 nan 8.380 nan 0.000 0.428 121 A N 0.641 123.483 122.820 0.036 0.000 1.969 121 A HA -0.023 4.340 4.320 0.071 0.000 0.218 121 A C 2.185 179.788 177.584 0.031 0.000 1.169 121 A CA 0.834 52.888 52.037 0.027 0.000 0.635 121 A CB -0.409 18.601 19.000 0.018 0.000 0.810 121 A HN 0.258 nan 8.150 nan 0.000 0.445 122 L N -0.958 120.289 121.223 0.041 0.000 2.509 122 L HA 0.174 4.556 4.340 0.071 0.000 0.222 122 L C 0.507 177.404 176.870 0.045 0.000 1.123 122 L CA -0.359 54.507 54.840 0.044 0.000 0.856 122 L CB -0.310 41.782 42.059 0.055 0.000 0.985 122 L HN 0.291 nan 8.230 nan 0.000 0.456 123 L N 1.791 123.043 121.223 0.048 0.000 2.456 123 L HA 0.083 4.466 4.340 0.071 0.000 0.277 123 L C 0.403 177.295 176.870 0.036 0.000 1.124 123 L CA 0.469 55.337 54.840 0.047 0.000 0.880 123 L CB 0.202 42.291 42.059 0.051 0.000 1.192 123 L HN 0.139 nan 8.230 nan 0.000 0.463 124 Q N 6.644 126.464 119.800 0.034 0.000 2.354 124 Q HA 0.292 4.675 4.340 0.071 0.000 0.244 124 Q C -2.036 173.979 176.000 0.024 0.000 0.969 124 Q CA -1.799 54.020 55.803 0.027 0.000 0.885 124 Q CB 0.225 28.978 28.738 0.025 0.000 1.241 124 Q HN 0.512 nan 8.270 nan 0.000 0.461 125 P HA -0.094 nan 4.420 nan 0.000 0.265 125 P C 0.501 177.811 177.300 0.015 0.000 1.193 125 P CA 0.971 64.081 63.100 0.016 0.000 0.765 125 P CB 0.520 32.227 31.700 0.013 0.000 0.823 126 G N 1.225 110.033 108.800 0.014 0.000 2.268 126 G HA2 -0.188 3.814 3.960 0.071 0.000 0.240 126 G HA3 -0.188 3.814 3.960 0.071 0.000 0.240 126 G C 0.139 175.048 174.900 0.014 0.000 1.010 126 G CA -0.228 44.879 45.100 0.011 0.000 0.618 126 G HN 0.585 nan 8.290 nan 0.000 0.516 127 Q N 0.006 119.819 119.800 0.022 0.000 2.221 127 Q HA 0.746 5.128 4.340 0.071 0.000 0.242 127 Q C -0.056 175.965 176.000 0.035 0.000 0.940 127 Q CA -0.380 55.441 55.803 0.029 0.000 0.896 127 Q CB 2.015 30.775 28.738 0.035 0.000 1.226 127 Q HN 0.883 nan 8.270 nan 0.000 0.463 128 L N 1.679 122.929 121.223 0.046 0.000 2.376 128 L HA 0.674 5.057 4.340 0.071 0.000 0.258 128 L C -1.312 175.614 176.870 0.094 0.000 1.013 128 L CA -0.675 54.200 54.840 0.059 0.000 0.822 128 L CB 2.034 44.116 42.059 0.038 0.000 1.388 128 L HN 0.709 nan 8.230 nan 0.000 0.413 129 I N 2.737 123.375 120.570 0.114 0.000 2.382 129 I HA 0.330 4.543 4.170 0.071 0.000 0.286 129 I C -1.334 174.915 176.117 0.220 0.000 1.002 129 I CA -0.270 61.116 61.300 0.143 0.000 1.135 129 I CB 1.543 39.612 38.000 0.114 0.000 1.288 129 I HN 0.766 nan 8.210 nan 0.000 0.448 130 W N 7.508 128.818 121.300 0.018 0.000 2.291 130 W HA 0.379 5.081 4.660 0.070 0.000 0.312 130 W C -0.588 175.938 176.519 0.011 0.000 1.061 130 W CA -0.985 56.368 57.345 0.014 0.000 1.296 130 W CB 0.726 30.192 29.460 0.010 0.000 1.223 130 W HN 0.378 nan 8.180 nan 0.000 0.421 131 D N 5.795 126.245 120.400 0.083 0.000 2.468 131 D HA 0.038 4.720 4.640 0.071 0.000 0.218 131 D C 1.414 177.547 176.300 -0.277 0.000 1.155 131 D CA 0.075 54.013 54.000 -0.103 0.000 0.924 131 D CB 1.355 42.165 40.800 0.016 0.000 1.029 131 D HN 0.226 nan 8.370 nan 0.000 0.515 132 V N 2.814 122.314 119.914 -0.691 0.000 2.392 132 V HA -0.268 3.894 4.120 0.071 0.000 0.249 132 V C 2.256 178.180 176.094 -0.282 0.000 1.059 132 V CA 1.587 63.417 62.300 -0.783 0.000 1.051 132 V CB -0.309 30.974 31.823 -0.900 0.000 0.658 132 V HN 0.442 nan 8.190 nan 0.000 0.455 133 R N -0.006 120.362 120.500 -0.221 0.000 2.339 133 R HA -0.006 4.376 4.340 0.071 0.000 0.199 133 R C 1.091 177.371 176.300 -0.033 0.000 1.018 133 R CA 0.044 56.066 56.100 -0.131 0.000 1.036 133 R CB -0.135 30.055 30.300 -0.183 0.000 0.899 133 R HN 0.433 nan 8.270 nan 0.000 0.473 134 K N 2.169 122.569 120.400 0.001 0.000 2.451 134 K HA -0.082 4.280 4.320 0.071 0.000 0.280 134 K C -0.262 176.368 176.600 0.050 0.000 1.020 134 K CA 0.153 56.468 56.287 0.047 0.000 1.008 134 K CB 0.489 33.039 32.500 0.082 0.000 0.917 134 K HN 0.018 nan 8.250 nan 0.000 0.478 135 E N 5.089 125.314 120.200 0.043 0.000 2.414 135 E HA 0.060 4.452 4.350 0.071 0.000 0.263 135 E C -2.051 174.561 176.600 0.019 0.000 1.000 135 E CA -1.625 54.795 56.400 0.032 0.000 0.914 135 E CB 0.525 30.243 29.700 0.030 0.000 0.948 135 E HN 0.362 nan 8.360 nan 0.000 0.444 136 P HA 0.045 nan 4.420 nan 0.000 0.269 136 P C -1.213 176.063 177.300 -0.041 0.000 1.215 136 P CA -0.148 62.954 63.100 0.002 0.000 0.780 136 P CB 0.833 32.535 31.700 0.004 0.000 0.898 137 A N 1.873 124.669 122.820 -0.041 0.000 2.304 137 A HA 0.295 4.657 4.320 0.071 0.000 0.271 137 A C 0.303 177.829 177.584 -0.096 0.000 1.091 137 A CA -0.397 51.598 52.037 -0.071 0.000 0.812 137 A CB -0.817 18.155 19.000 -0.045 0.000 1.056 137 A HN 0.769 nan 8.150 nan 0.000 0.489 138 N N -1.442 117.181 118.700 -0.128 0.000 2.740 138 N HA -0.139 4.644 4.740 0.071 0.000 0.248 138 N C -0.737 174.686 175.510 -0.145 0.000 1.062 138 N CA 0.307 53.282 53.050 -0.126 0.000 0.704 138 N CB -1.433 37.010 38.487 -0.074 0.000 0.968 138 N HN 0.579 nan 8.380 nan 0.000 0.547 139 L N -0.309 120.763 121.223 -0.252 0.000 2.395 139 L HA 0.450 4.833 4.340 0.071 0.000 0.269 139 L C 0.644 177.404 176.870 -0.183 0.000 1.133 139 L CA -0.049 54.660 54.840 -0.218 0.000 0.812 139 L CB 0.779 42.670 42.059 -0.279 0.000 1.125 139 L HN 0.161 nan 8.230 nan 0.000 0.452 140 D N 0.066 120.500 120.400 0.056 0.000 2.714 140 D HA 0.411 5.094 4.640 0.071 0.000 0.278 140 D C -1.028 175.442 176.300 0.283 0.000 1.102 140 D CA -0.396 53.715 54.000 0.185 0.000 1.108 140 D CB 2.302 43.155 40.800 0.088 0.000 1.444 140 D HN 0.025 nan 8.370 nan 0.000 0.568 141 V N 0.969 121.007 119.914 0.207 0.000 2.686 141 V HA 0.548 4.711 4.120 0.071 0.000 0.295 141 V C 0.633 176.773 176.094 0.076 0.000 1.055 141 V CA -0.521 61.849 62.300 0.116 0.000 1.050 141 V CB 0.909 32.761 31.823 0.049 0.000 0.984 141 V HN 0.668 nan 8.190 nan 0.000 0.482 142 A N 3.635 126.487 122.820 0.053 0.000 2.351 142 A HA 0.540 4.902 4.320 0.071 0.000 0.257 142 A C 0.841 178.443 177.584 0.029 0.000 1.087 142 A CA 0.301 52.357 52.037 0.032 0.000 0.798 142 A CB 0.533 19.541 19.000 0.014 0.000 1.033 142 A HN 1.259 nan 8.150 nan 0.000 0.488 143 S N 0.118 115.834 115.700 0.026 0.000 2.846 143 S HA 0.446 4.959 4.470 0.071 0.000 0.249 143 S C 0.976 175.601 174.600 0.041 0.000 1.028 143 S CA 0.717 58.938 58.200 0.036 0.000 1.043 143 S CB -0.171 63.048 63.200 0.033 0.000 0.990 143 S HN 2.603 nan 8.310 nan 0.000 0.564 144 G N 1.082 109.894 108.800 0.020 0.000 2.160 144 G HA2 -0.244 3.759 3.960 0.071 0.000 0.251 144 G HA3 -0.244 3.759 3.960 0.071 0.000 0.251 144 G C 0.998 175.907 174.900 0.015 0.000 1.008 144 G CA 0.060 45.168 45.100 0.013 0.000 0.724 144 G HN 1.320 nan 8.290 nan 0.000 0.514 145 A N -0.336 122.490 122.820 0.010 0.000 2.070 145 A HA 0.382 4.745 4.320 0.071 0.000 0.220 145 A C 2.713 180.299 177.584 0.002 0.000 1.159 145 A CA 2.093 54.135 52.037 0.009 0.000 0.656 145 A CB -0.506 18.498 19.000 0.006 0.000 0.800 145 A HN 1.830 nan 8.150 nan 0.000 0.453 146 A N 0.820 123.636 122.820 -0.008 0.000 2.067 146 A HA -0.127 4.236 4.320 0.071 0.000 0.219 146 A C 2.128 179.707 177.584 -0.009 0.000 1.158 146 A CA 1.269 53.298 52.037 -0.013 0.000 0.661 146 A CB -0.534 18.449 19.000 -0.028 0.000 0.801 146 A HN 0.739 nan 8.150 nan 0.000 0.452 147 R N -0.702 119.797 120.500 -0.002 0.000 2.193 147 R HA -0.088 4.294 4.340 0.071 0.000 0.229 147 R C 1.165 177.472 176.300 0.013 0.000 1.110 147 R CA 1.867 57.972 56.100 0.009 0.000 0.988 147 R CB -1.200 29.119 30.300 0.031 0.000 0.871 147 R HN 0.262 nan 8.270 nan 0.000 0.458 148 T N 1.479 116.040 114.554 0.012 0.000 3.055 148 T HA 0.146 4.538 4.350 0.071 0.000 0.265 148 T C 0.783 175.490 174.700 0.012 0.000 1.111 148 T CA 0.348 62.456 62.100 0.013 0.000 1.118 148 T CB -0.070 68.805 68.868 0.012 0.000 0.909 148 T HN 0.102 nan 8.240 nan 0.000 0.501 149 L N 2.587 123.816 121.223 0.010 0.000 2.417 149 L HA 0.187 4.569 4.340 0.071 0.000 0.268 149 L C -0.732 176.147 176.870 0.015 0.000 1.158 149 L CA -1.583 53.266 54.840 0.014 0.000 0.819 149 L CB 0.492 42.560 42.059 0.015 0.000 1.112 149 L HN -0.039 nan 8.230 nan 0.000 0.458 150 P HA -0.031 nan 4.420 nan 0.000 0.224 150 P C 0.430 177.745 177.300 0.025 0.000 1.157 150 P CA 0.168 63.283 63.100 0.025 0.000 0.799 150 P CB -0.045 31.674 31.700 0.032 0.000 0.809 151 C N 0.788 120.106 119.300 0.030 0.000 2.656 151 C HA 0.429 4.931 4.460 0.071 0.000 0.391 151 C C 1.016 175.992 174.990 -0.023 0.000 1.300 151 C CA -1.355 57.676 59.018 0.021 0.000 2.302 151 C CB -0.269 27.501 27.740 0.048 0.000 2.655 151 C HN 0.085 nan 8.230 nan 0.000 0.656 152 R N 0.994 121.456 120.500 -0.063 0.000 2.539 152 R HA 0.434 4.816 4.340 0.071 0.000 0.275 152 R C -0.121 176.095 176.300 -0.139 0.000 1.077 152 R CA 0.093 56.127 56.100 -0.110 0.000 1.097 152 R CB 0.518 30.718 30.300 -0.166 0.000 1.018 152 R HN 0.737 nan 8.270 nan 0.000 0.483 153 R N 1.685 122.106 120.500 -0.132 0.000 2.467 153 R HA 0.279 4.662 4.340 0.071 0.000 0.299 153 R C -1.294 174.918 176.300 -0.146 0.000 1.120 153 R CA -0.540 55.475 56.100 -0.141 0.000 0.940 153 R CB 1.771 32.013 30.300 -0.097 0.000 1.161 153 R HN 0.251 nan 8.270 nan 0.000 0.506 154 V N 4.653 124.453 119.914 -0.191 0.000 2.347 154 V HA 0.336 4.498 4.120 0.071 0.000 0.280 154 V C -0.504 175.522 176.094 -0.112 0.000 1.021 154 V CA -0.858 61.353 62.300 -0.149 0.000 0.847 154 V CB 1.441 33.165 31.823 -0.166 0.000 0.990 154 V HN 0.471 nan 8.190 nan 0.000 0.444 155 L N 5.840 127.006 121.223 -0.094 0.000 2.307 155 L HA 0.707 5.090 4.340 0.071 0.000 0.284 155 L C 0.578 177.395 176.870 -0.089 0.000 1.023 155 L CA 0.251 55.038 54.840 -0.089 0.000 0.810 155 L CB 1.968 43.974 42.059 -0.088 0.000 1.231 155 L HN 0.816 nan 8.230 nan 0.000 0.423 156 T N 3.041 117.550 114.554 -0.076 0.000 2.832 156 T HA 0.624 5.016 4.350 0.071 0.000 0.296 156 T C 0.040 174.666 174.700 -0.124 0.000 0.968 156 T CA -0.429 61.620 62.100 -0.085 0.000 1.107 156 T CB 0.957 69.797 68.868 -0.047 0.000 0.916 156 T HN 0.690 nan 8.240 nan 0.000 0.517 157 V N -0.323 119.467 119.914 -0.207 0.000 3.074 157 V HA 1.060 5.222 4.120 0.071 0.000 0.314 157 V C 0.081 176.017 176.094 -0.263 0.000 1.117 157 V CA -0.815 61.285 62.300 -0.333 0.000 1.014 157 V CB 1.682 33.027 31.823 -0.797 0.000 1.057 157 V HN 1.284 nan 8.190 nan 0.000 0.438 158 G N -0.001 108.706 108.800 -0.154 0.000 2.672 158 G HA2 0.542 4.545 3.960 0.071 0.000 0.292 158 G HA3 0.542 4.545 3.960 0.071 0.000 0.292 158 G C 0.313 175.298 174.900 0.141 0.000 1.375 158 G CA 0.116 45.216 45.100 -0.000 0.000 0.890 158 G HN 1.356 nan 8.290 nan 0.000 0.476 159 T N -2.709 111.946 114.554 0.168 0.000 3.113 159 T HA 0.237 4.630 4.350 0.071 0.000 0.256 159 T C 0.362 175.167 174.700 0.176 0.000 1.131 159 T CA 1.159 63.385 62.100 0.210 0.000 1.074 159 T CB 0.113 69.158 68.868 0.295 0.000 0.944 159 T HN 0.515 nan 8.240 nan 0.000 0.516 163 I N -4.254 116.331 120.570 0.025 0.000 4.240 163 I HA 0.630 4.842 4.170 0.071 0.000 0.331 163 I C 0.978 177.110 176.117 0.025 0.000 1.381 163 I CA 0.266 61.577 61.300 0.018 0.000 1.136 163 I CB 1.071 39.081 38.000 0.016 0.000 1.137 163 I HN 0.939 nan 8.210 nan 0.000 0.411 164 G N 1.869 110.687 108.800 0.030 0.000 2.148 164 G HA2 -0.180 3.822 3.960 0.071 0.000 0.157 164 G HA3 -0.180 3.822 3.960 0.071 0.000 0.157 164 G C 0.147 175.058 174.900 0.018 0.000 1.012 164 G CA -0.359 44.762 45.100 0.035 0.000 0.677 164 G HN 0.369 nan 8.290 nan 0.000 0.506 168 T N 2.736 117.241 114.554 -0.081 0.000 2.746 168 T HA -0.040 4.353 4.350 0.071 0.000 0.267 168 T C 1.858 176.485 174.700 -0.122 0.000 1.039 168 T CA 1.992 64.051 62.100 -0.069 0.000 1.142 168 T CB -0.336 68.518 68.868 -0.024 0.000 0.866 168 T HN 0.349 nan 8.240 nan 0.000 0.444 169 S N 1.235 116.871 115.700 -0.106 0.000 2.368 169 S HA 0.045 4.558 4.470 0.071 0.000 0.225 169 S C 2.031 176.450 174.600 -0.302 0.000 1.030 169 S CA 0.823 58.988 58.200 -0.059 0.000 0.999 169 S CB -0.431 62.858 63.200 0.148 0.000 0.844 169 S HN 0.336 nan 8.310 nan 0.000 0.459 170 L N 1.335 122.186 121.223 -0.620 0.000 2.027 170 L HA -0.087 4.296 4.340 0.071 0.000 0.206 170 L C 2.708 178.811 176.870 -1.279 0.000 1.074 170 L CA 1.074 55.150 54.840 -1.273 0.000 0.745 170 L CB -0.525 40.537 42.059 -1.662 0.000 0.898 170 L HN 0.216 nan 8.230 nan 0.000 0.433 171 E N 0.293 120.094 120.200 -0.665 0.000 2.085 171 E HA -0.210 4.182 4.350 0.071 0.000 0.194 171 E C 2.331 178.826 176.600 -0.175 0.000 0.994 171 E CA 1.209 57.492 56.400 -0.194 0.000 0.801 171 E CB -0.302 29.402 29.700 0.006 0.000 0.743 171 E HN 0.486 nan 8.360 nan 0.000 0.453 172 L N 0.238 121.318 121.223 -0.238 0.000 2.131 172 L HA -0.198 4.185 4.340 0.071 0.000 0.210 172 L C 2.626 179.244 176.870 -0.420 0.000 1.092 172 L CA 1.261 55.986 54.840 -0.192 0.000 0.759 172 L CB -0.468 41.554 42.059 -0.062 0.000 0.903 172 L HN 0.193 nan 8.230 nan 0.000 0.435 173 H N -0.905 117.626 119.070 -0.898 0.000 2.357 173 H HA -0.200 4.399 4.556 0.071 0.000 0.301 173 H C 1.905 177.068 175.328 -0.276 0.000 1.082 173 H CA 1.666 57.160 56.048 -0.923 0.000 1.342 173 H CB -0.099 29.151 29.762 -0.853 0.000 1.389 173 H HN 0.208 nan 8.280 nan 0.000 0.511 174 W N 0.693 121.746 121.300 -0.412 0.000 2.402 174 W HA 0.073 4.776 4.660 0.072 0.000 0.286 174 W C 2.700 179.114 176.519 -0.175 0.000 1.221 174 W CA 1.216 58.361 57.345 -0.334 0.000 1.257 174 W CB -1.179 28.175 29.460 -0.176 0.000 1.120 174 W HN 0.442 nan 8.180 nan 0.000 0.551 175 A N 0.615 123.491 122.820 0.093 0.000 1.898 175 A HA 0.041 4.403 4.320 0.071 0.000 0.216 175 A C 2.267 179.950 177.584 0.164 0.000 1.181 175 A CA 2.490 54.597 52.037 0.115 0.000 0.620 175 A CB -1.057 18.003 19.000 0.100 0.000 0.819 175 A HN 0.098 nan 8.150 nan 0.000 0.442 176 A N -0.190 122.719 122.820 0.148 0.000 1.933 176 A HA -0.170 4.193 4.320 0.071 0.000 0.218 176 A C 2.134 179.935 177.584 0.361 0.000 1.175 176 A CA 1.993 54.227 52.037 0.329 0.000 0.628 176 A CB -0.435 18.716 19.000 0.251 0.000 0.814 176 A HN 0.551 nan 8.150 nan 0.000 0.444 177 K N -0.792 119.695 120.400 0.144 0.000 2.057 177 K HA -0.110 4.253 4.320 0.071 0.000 0.206 177 K C 1.879 178.543 176.600 0.107 0.000 1.050 177 K CA 1.407 57.760 56.287 0.110 0.000 0.935 177 K CB -0.269 32.214 32.500 -0.028 0.000 0.715 177 K HN 0.329 nan 8.250 nan 0.000 0.439 178 L N 1.514 122.794 121.223 0.095 0.000 2.131 178 L HA -0.115 4.268 4.340 0.071 0.000 0.210 178 L C 1.702 178.610 176.870 0.063 0.000 1.092 178 L CA 1.665 56.545 54.840 0.068 0.000 0.759 178 L CB -0.130 41.969 42.059 0.067 0.000 0.903 178 L HN 0.075 nan 8.230 nan 0.000 0.435 179 R N -0.911 119.657 120.500 0.115 0.000 2.320 179 R HA 0.270 4.653 4.340 0.071 0.000 0.211 179 R C 1.089 177.298 176.300 -0.151 0.000 0.931 179 R CA 0.598 56.714 56.100 0.028 0.000 1.071 179 R CB 0.013 30.402 30.300 0.148 0.000 1.025 179 R HN 0.523 nan 8.270 nan 0.000 0.495 180 G N -0.500 108.272 108.800 -0.048 0.000 2.176 180 G HA2 -0.199 3.804 3.960 0.071 0.000 0.232 180 G HA3 -0.199 3.804 3.960 0.071 0.000 0.232 180 G C -0.217 174.631 174.900 -0.086 0.000 0.986 180 G CA -0.623 44.409 45.100 -0.113 0.000 0.643 180 G HN 0.163 nan 8.290 nan 0.000 0.522 181 W N 1.090 122.433 121.300 0.071 0.000 2.251 181 W HA 0.538 5.240 4.660 0.071 0.000 0.329 181 W C 0.871 177.470 176.519 0.134 0.000 1.234 181 W CA -0.564 56.838 57.345 0.096 0.000 1.228 181 W CB 0.507 30.033 29.460 0.109 0.000 1.135 181 W HN 0.003 nan 8.180 nan 0.000 0.576 182 R N 2.236 122.975 120.500 0.398 0.000 2.309 182 R HA 0.170 4.552 4.340 0.071 0.000 0.331 182 R C 0.143 176.761 176.300 0.530 0.000 1.116 182 R CA 0.057 56.385 56.100 0.379 0.000 0.970 182 R CB 0.724 31.157 30.300 0.222 0.000 1.024 182 R HN 0.125 nan 8.270 nan 0.000 0.472 183 S N 2.514 118.525 115.700 0.518 0.000 2.503 183 S HA 0.411 4.924 4.470 0.071 0.000 0.301 183 S C -0.817 173.964 174.600 0.302 0.000 1.087 183 S CA -0.784 57.695 58.200 0.465 0.000 1.042 183 S CB 1.054 64.555 63.200 0.502 0.000 1.043 183 S HN 0.495 nan 8.310 nan 0.000 0.489 184 K N 3.163 123.537 120.400 -0.045 0.000 2.443 184 K HA 0.396 4.759 4.320 0.071 0.000 0.252 184 K C -1.709 174.688 176.600 -0.338 0.000 0.933 184 K CA -0.681 55.314 56.287 -0.487 0.000 0.792 184 K CB 1.235 33.050 32.500 -1.141 0.000 1.185 184 K HN 0.611 nan 8.250 nan 0.000 0.425 185 F N 5.395 124.907 119.950 -0.730 0.000 2.408 185 F HA 0.439 5.009 4.527 0.072 0.000 0.344 185 F C -1.259 174.290 175.800 -0.419 0.000 1.112 185 F CA -0.603 57.059 58.000 -0.564 0.000 1.096 185 F CB 0.629 39.176 39.000 -0.755 0.000 1.129 185 F HN 0.299 nan 8.300 nan 0.000 0.486 186 L N 6.635 127.165 121.223 -1.155 0.000 2.325 186 L HA 0.619 5.002 4.340 0.071 0.000 0.281 186 L C -0.215 176.032 176.870 -1.038 0.000 1.004 186 L CA -1.054 53.274 54.840 -0.854 0.000 0.823 186 L CB 1.504 43.283 42.059 -0.466 0.000 1.236 186 L HN 0.819 nan 8.230 nan 0.000 0.415 187 A N 1.437 123.851 122.820 -0.676 0.000 2.363 187 A HA 0.566 4.929 4.320 0.071 0.000 0.270 187 A C 0.740 178.196 177.584 -0.212 0.000 1.121 187 A CA -0.029 51.781 52.037 -0.378 0.000 0.800 187 A CB 0.468 19.425 19.000 -0.071 0.000 1.052 187 A HN 0.821 nan 8.150 nan 0.000 0.493 188 T N -0.814 113.651 114.554 -0.149 0.000 3.144 188 T HA 0.521 4.914 4.350 0.071 0.000 0.290 188 T C 0.479 175.143 174.700 -0.060 0.000 0.966 188 T CA 0.403 62.445 62.100 -0.097 0.000 0.907 188 T CB -0.101 68.704 68.868 -0.106 0.000 1.152 188 T HN 1.343 nan 8.240 nan 0.000 0.532 189 G N 0.814 109.584 108.800 -0.049 0.000 2.694 189 G HA2 0.475 4.478 3.960 0.071 0.000 0.290 189 G HA3 0.475 4.478 3.960 0.071 0.000 0.290 189 G C 0.516 175.378 174.900 -0.063 0.000 1.386 189 G CA -0.421 44.648 45.100 -0.053 0.000 0.872 189 G HN 0.038 nan 8.290 nan 0.000 0.475 190 Q N -0.327 119.411 119.800 -0.104 0.000 2.096 190 Q HA -0.132 4.251 4.340 0.071 0.000 0.204 190 Q C 1.822 177.755 176.000 -0.112 0.000 0.982 190 Q CA 2.495 58.209 55.803 -0.148 0.000 0.850 190 Q CB -1.405 27.209 28.738 -0.206 0.000 0.901 190 Q HN 0.436 nan 8.270 nan 0.000 0.422 191 T N 1.357 115.871 114.554 -0.066 0.000 2.674 191 T HA -0.081 4.312 4.350 0.071 0.000 0.265 191 T C 1.950 176.662 174.700 0.019 0.000 1.039 191 T CA 1.868 63.954 62.100 -0.023 0.000 1.150 191 T CB -0.842 68.027 68.868 0.002 0.000 0.864 191 T HN 0.665 nan 8.240 nan 0.000 0.427 192 G N 1.485 110.310 108.800 0.041 0.000 2.440 192 G HA2 -0.071 3.932 3.960 0.071 0.000 0.218 192 G HA3 -0.071 3.932 3.960 0.071 0.000 0.218 192 G C 0.906 175.873 174.900 0.113 0.000 1.154 192 G CA 0.473 45.642 45.100 0.116 0.000 0.767 192 G HN 0.420 nan 8.290 nan 0.000 0.552 196 E N 0.954 121.237 120.200 0.138 0.000 2.299 196 E HA 0.073 4.465 4.350 0.071 0.000 0.193 196 E C 1.538 178.209 176.600 0.118 0.000 0.998 196 E CA 1.181 57.656 56.400 0.124 0.000 0.851 196 E CB 0.281 30.060 29.700 0.131 0.000 0.795 196 E HN 0.583 nan 8.360 nan 0.000 0.492 197 G N 1.575 110.480 108.800 0.176 0.000 2.179 197 G HA2 -0.233 3.770 3.960 0.071 0.000 0.260 197 G HA3 -0.233 3.770 3.960 0.071 0.000 0.260 197 G C 0.078 175.069 174.900 0.152 0.000 0.977 197 G CA 0.604 45.812 45.100 0.180 0.000 0.641 197 G HN 0.331 nan 8.290 nan 0.000 0.533 198 D N -1.755 118.738 120.400 0.155 0.000 2.671 198 D HA 0.655 5.337 4.640 0.071 0.000 0.273 198 D C 0.536 176.893 176.300 0.096 0.000 1.264 198 D CA 1.353 55.430 54.000 0.129 0.000 0.788 198 D CB 1.131 41.987 40.800 0.094 0.000 1.324 198 D HN 1.442 nan 8.370 nan 0.000 0.424 199 G N -0.819 108.032 108.800 0.086 0.000 2.295 199 G HA2 0.315 4.318 3.960 0.071 0.000 0.195 199 G HA3 0.315 4.318 3.960 0.071 0.000 0.195 199 G C -1.612 173.315 174.900 0.045 0.000 1.269 199 G CA -0.034 45.086 45.100 0.033 0.000 1.170 199 G HN 1.148 nan 8.290 nan 0.000 0.511 200 V N 0.057 119.975 119.914 0.008 0.000 2.777 200 V HA 0.762 4.925 4.120 0.071 0.000 0.306 200 V C 0.138 176.224 176.094 -0.013 0.000 1.112 200 V CA 0.466 62.773 62.300 0.011 0.000 0.917 200 V CB 1.478 33.306 31.823 0.008 0.000 1.018 200 V HN 2.497 nan 8.190 nan 0.000 0.426 201 A N 5.977 128.788 122.820 -0.016 0.000 2.915 201 A HA 0.384 4.747 4.320 0.071 0.000 0.292 201 A C 0.894 178.463 177.584 -0.026 0.000 1.632 201 A CA -0.089 51.920 52.037 -0.047 0.000 1.337 201 A CB -0.039 18.909 19.000 -0.087 0.000 1.111 201 A HN 1.248 nan 8.150 nan 0.000 0.569 202 L N 1.941 123.153 121.223 -0.020 0.000 2.127 202 L HA -0.172 4.211 4.340 0.071 0.000 0.211 202 L C 2.033 178.914 176.870 0.018 0.000 1.089 202 L CA 2.699 57.539 54.840 0.000 0.000 0.757 202 L CB -0.327 41.725 42.059 -0.011 0.000 0.899 202 L HN 0.781 nan 8.230 nan 0.000 0.434 203 D N -0.922 119.486 120.400 0.013 0.000 2.348 203 D HA -0.084 4.599 4.640 0.071 0.000 0.216 203 D C 1.568 177.956 176.300 0.147 0.000 0.970 203 D CA 1.055 55.091 54.000 0.060 0.000 0.889 203 D CB -0.212 40.622 40.800 0.056 0.000 0.912 203 D HN 0.369 nan 8.370 nan 0.000 0.524 204 A N 0.130 123.013 122.820 0.105 0.000 2.348 204 A HA 0.356 4.718 4.320 0.071 0.000 0.224 204 A C 0.675 178.320 177.584 0.102 0.000 1.227 204 A CA -0.340 51.787 52.037 0.150 0.000 0.885 204 A CB 0.285 19.327 19.000 0.071 0.000 0.933 204 A HN 0.112 nan 8.150 nan 0.000 0.506 205 V N 1.183 121.146 119.914 0.082 0.000 2.649 205 V HA 0.183 4.346 4.120 0.071 0.000 0.292 205 V C 0.653 176.811 176.094 0.106 0.000 1.055 205 V CA -0.646 61.711 62.300 0.094 0.000 1.023 205 V CB 1.006 32.882 31.823 0.088 0.000 0.992 205 V HN 0.522 nan 8.190 nan 0.000 0.480 206 R N 2.290 122.880 120.500 0.151 0.000 2.679 206 R HA 0.125 4.508 4.340 0.071 0.000 0.268 206 R C 1.150 177.494 176.300 0.072 0.000 1.044 206 R CA -0.356 55.820 56.100 0.127 0.000 1.105 206 R CB 0.486 30.906 30.300 0.201 0.000 0.989 206 R HN 0.563 nan 8.270 nan 0.000 0.447 207 V N 2.060 121.977 119.914 0.005 0.000 2.278 207 V HA -0.324 3.839 4.120 0.071 0.000 0.251 207 V C 1.765 177.802 176.094 -0.096 0.000 1.062 207 V CA 2.263 64.543 62.300 -0.033 0.000 1.038 207 V CB -0.447 31.352 31.823 -0.040 0.000 0.646 207 V HN 0.795 nan 8.190 nan 0.000 0.447 208 D N -0.743 119.522 120.400 -0.225 0.000 2.158 208 D HA -0.159 4.524 4.640 0.071 0.000 0.197 208 D C 1.471 177.481 176.300 -0.482 0.000 0.995 208 D CA 1.458 55.186 54.000 -0.454 0.000 0.846 208 D CB -0.117 40.191 40.800 -0.820 0.000 0.941 208 D HN 0.541 nan 8.370 nan 0.000 0.456 209 F N -0.712 119.240 119.950 0.004 0.000 2.678 209 F HA 0.443 5.013 4.527 0.071 0.000 0.305 209 F C 1.906 177.705 175.800 -0.002 0.000 1.090 209 F CA -0.146 57.855 58.000 0.002 0.000 1.272 209 F CB -0.345 38.658 39.000 0.005 0.000 1.060 209 F HN -0.111 nan 8.300 nan 0.000 0.576 210 A N 0.702 123.591 122.820 0.116 0.000 1.858 210 A HA -0.081 4.281 4.320 0.071 0.000 0.216 210 A C 2.496 180.107 177.584 0.046 0.000 1.190 210 A CA 1.991 54.071 52.037 0.070 0.000 0.617 210 A CB -1.120 17.899 19.000 0.032 0.000 0.827 210 A HN 0.285 nan 8.150 nan 0.000 0.443 211 A N -0.662 122.174 122.820 0.026 0.000 1.933 211 A HA 0.127 4.490 4.320 0.071 0.000 0.218 211 A C 2.385 179.983 177.584 0.023 0.000 1.175 211 A CA 1.914 53.955 52.037 0.006 0.000 0.628 211 A CB -1.334 17.660 19.000 -0.011 0.000 0.814 211 A HN 0.775 nan 8.150 nan 0.000 0.444 212 G N -0.661 108.177 108.800 0.063 0.000 2.422 212 G HA2 0.052 4.055 3.960 0.071 0.000 0.218 212 G HA3 0.052 4.055 3.960 0.071 0.000 0.218 212 G C 1.663 176.596 174.900 0.054 0.000 1.140 212 G CA 1.262 46.407 45.100 0.076 0.000 0.775 212 G HN 0.759 nan 8.290 nan 0.000 0.545 213 A N 0.117 122.974 122.820 0.062 0.000 1.930 213 A HA 0.131 4.494 4.320 0.071 0.000 0.217 213 A C 2.573 180.164 177.584 0.012 0.000 1.175 213 A CA 1.720 53.778 52.037 0.035 0.000 0.627 213 A CB -0.447 18.580 19.000 0.045 0.000 0.815 213 A HN 0.234 nan 8.150 nan 0.000 0.443 214 V N -0.161 119.755 119.914 0.003 0.000 2.323 214 V HA -0.223 3.939 4.120 0.071 0.000 0.244 214 V C 2.486 178.569 176.094 -0.018 0.000 1.041 214 V CA 2.094 64.383 62.300 -0.019 0.000 1.025 214 V CB -0.725 31.078 31.823 -0.033 0.000 0.656 214 V HN 0.759 nan 8.190 nan 0.000 0.451 215 E N 0.208 120.400 120.200 -0.013 0.000 2.070 215 E HA -0.243 4.150 4.350 0.071 0.000 0.197 215 E C 1.618 178.211 176.600 -0.012 0.000 1.004 215 E CA 1.077 57.468 56.400 -0.014 0.000 0.805 215 E CB -0.006 29.690 29.700 -0.007 0.000 0.744 215 E HN 0.669 nan 8.360 nan 0.000 0.451 221 Y N -0.844 119.490 120.300 0.058 0.000 2.430 221 Y HA 0.438 5.031 4.550 0.072 0.000 0.254 221 Y C 1.955 177.974 175.900 0.197 0.000 1.088 221 Y CA 0.402 58.592 58.100 0.150 0.000 1.267 221 Y CB 0.451 38.962 38.460 0.086 0.000 1.204 221 Y HN 0.224 nan 8.280 nan 0.000 0.515 222 G N 1.088 110.017 108.800 0.214 0.000 2.503 222 G HA2 -0.289 3.713 3.960 0.071 0.000 0.221 222 G HA3 -0.289 3.713 3.960 0.071 0.000 0.221 222 G C 1.541 176.522 174.900 0.135 0.000 1.131 222 G CA 1.128 46.320 45.100 0.153 0.000 0.756 222 G HN 0.335 nan 8.290 nan 0.000 0.572 223 K N 0.135 120.595 120.400 0.100 0.000 2.432 223 K HA 0.073 4.436 4.320 0.071 0.000 0.196 223 K C 1.321 177.948 176.600 0.046 0.000 1.038 223 K CA 0.329 56.651 56.287 0.059 0.000 0.986 223 K CB 0.156 32.673 32.500 0.028 0.000 0.782 223 K HN 0.160 nan 8.250 nan 0.000 0.485 224 N N -0.313 118.431 118.700 0.074 0.000 2.236 224 N HA 0.058 4.841 4.740 0.071 0.000 0.196 224 N C -0.684 174.601 175.510 -0.376 0.000 1.114 224 N CA 0.390 53.367 53.050 -0.123 0.000 0.859 224 N CB 0.542 38.938 38.487 -0.152 0.000 0.982 224 N HN 0.077 nan 8.380 nan 0.000 0.493 225 Y N -0.324 120.031 120.300 0.092 0.000 2.605 225 Y HA 0.290 4.883 4.550 0.071 0.000 0.343 225 Y C 0.870 176.819 175.900 0.082 0.000 1.036 225 Y CA -1.062 57.096 58.100 0.098 0.000 1.065 225 Y CB 1.417 39.935 38.460 0.097 0.000 1.288 225 Y HN -0.235 nan 8.280 nan 0.000 0.481 226 D N 0.731 121.288 120.400 0.262 0.000 2.213 226 D HA 0.065 4.748 4.640 0.071 0.000 0.205 226 D C -0.149 176.194 176.300 0.071 0.000 0.961 226 D CA 1.427 55.538 54.000 0.185 0.000 0.853 226 D CB 0.959 41.948 40.800 0.316 0.000 0.967 226 D HN 0.378 nan 8.370 nan 0.000 0.496 227 I N 0.442 121.053 120.570 0.069 0.000 2.644 227 I HA 0.194 4.407 4.170 0.071 0.000 0.291 227 I C -1.930 174.087 176.117 -0.166 0.000 1.180 227 I CA -0.763 60.460 61.300 -0.128 0.000 1.040 227 I CB 1.801 39.627 38.000 -0.291 0.000 1.255 227 I HN -0.346 nan 8.210 nan 0.000 0.422 228 L N 7.113 128.178 121.223 -0.263 0.000 2.307 228 L HA 0.482 4.865 4.340 0.071 0.000 0.284 228 L C -0.451 176.165 176.870 -0.424 0.000 1.023 228 L CA -0.367 54.313 54.840 -0.267 0.000 0.810 228 L CB 1.242 43.206 42.059 -0.157 0.000 1.231 228 L HN 0.430 nan 8.230 nan 0.000 0.423 229 H N 4.960 123.930 119.070 -0.167 0.000 2.690 229 H HA 0.358 4.957 4.556 0.072 0.000 0.280 229 H C -0.635 174.535 175.328 -0.262 0.000 1.138 229 H CA -0.636 55.324 56.048 -0.147 0.000 1.241 229 H CB 0.870 30.603 29.762 -0.049 0.000 1.394 229 H HN 0.349 nan 8.280 nan 0.000 0.489 230 I N 2.382 122.855 120.570 -0.161 0.000 2.379 230 I HA -0.044 4.168 4.170 0.071 0.000 0.290 230 I C 1.108 177.111 176.117 -0.190 0.000 1.063 230 I CA 0.009 61.172 61.300 -0.229 0.000 1.351 230 I CB 0.583 38.482 38.000 -0.169 0.000 1.410 230 I HN 0.482 nan 8.210 nan 0.000 0.505 231 E N 5.085 125.111 120.200 -0.291 0.000 2.480 231 E HA 0.176 4.569 4.350 0.071 0.000 0.258 231 E C 0.373 176.920 176.600 -0.089 0.000 0.984 231 E CA -0.242 56.079 56.400 -0.132 0.000 0.930 231 E CB 0.570 30.187 29.700 -0.139 0.000 0.936 231 E HN 0.798 nan 8.360 nan 0.000 0.466 232 G N 3.651 112.422 108.800 -0.048 0.000 2.539 232 G HA2 0.243 4.246 3.960 0.071 0.000 0.258 232 G HA3 0.243 4.246 3.960 0.071 0.000 0.258 232 G C -0.752 174.131 174.900 -0.029 0.000 1.202 232 G CA -0.388 44.685 45.100 -0.045 0.000 0.851 232 G HN 0.522 nan 8.290 nan 0.000 0.556 233 Q N -0.695 119.093 119.800 -0.021 0.000 2.377 233 Q HA 0.564 4.947 4.340 0.071 0.000 0.279 233 Q C 0.306 176.305 176.000 -0.001 0.000 1.049 233 Q CA 0.145 55.938 55.803 -0.015 0.000 0.825 233 Q CB 1.895 30.618 28.738 -0.024 0.000 1.401 233 Q HN 1.584 nan 8.270 nan 0.000 0.404 234 G N 1.555 110.348 108.800 -0.012 0.000 2.598 234 G HA2 -0.127 3.875 3.960 0.071 0.000 0.244 234 G HA3 -0.127 3.875 3.960 0.071 0.000 0.244 234 G C -0.592 174.340 174.900 0.055 0.000 1.302 234 G CA 0.060 45.150 45.100 -0.017 0.000 0.903 234 G HN 1.089 nan 8.290 nan 0.000 0.575 235 S N -2.101 113.654 115.700 0.091 0.000 2.556 235 S HA 0.470 4.982 4.470 0.071 0.000 0.280 235 S C 0.672 175.359 174.600 0.145 0.000 1.141 235 S CA 0.222 58.533 58.200 0.185 0.000 0.883 235 S CB 0.993 64.310 63.200 0.195 0.000 1.103 235 S HN 1.204 nan 8.310 nan 0.000 0.453 236 L N 4.168 125.456 121.223 0.108 0.000 2.622 236 L HA 0.122 4.504 4.340 0.071 0.000 0.233 236 L C 1.278 178.132 176.870 -0.027 0.000 1.156 236 L CA 0.699 55.501 54.840 -0.063 0.000 0.866 236 L CB -0.349 41.487 42.059 -0.372 0.000 0.980 236 L HN 0.649 nan 8.230 nan 0.000 0.448 237 L N -2.007 119.246 121.223 0.051 0.000 2.590 237 L HA 0.110 4.492 4.340 0.071 0.000 0.227 237 L C 0.955 177.861 176.870 0.060 0.000 1.099 237 L CA -0.154 54.710 54.840 0.039 0.000 0.872 237 L CB -0.185 41.906 42.059 0.054 0.000 1.088 237 L HN 0.205 nan 8.230 nan 0.000 0.479 238 H N 3.200 122.275 119.070 0.008 0.000 2.620 238 H HA 0.160 4.759 4.556 0.071 0.000 0.313 238 H C -1.693 173.635 175.328 0.000 0.000 1.075 238 H CA -1.970 54.080 56.048 0.004 0.000 1.397 238 H CB 1.856 31.631 29.762 0.021 0.000 1.446 238 H HN -0.100 nan 8.280 nan 0.000 0.493 239 P HA -0.026 nan 4.420 nan 0.000 0.228 239 P C 0.927 178.341 177.300 0.191 0.000 1.151 239 P CA 1.013 64.176 63.100 0.106 0.000 0.770 239 P CB 0.279 31.994 31.700 0.025 0.000 0.786 240 G N -1.138 107.900 108.800 0.396 0.000 3.192 240 G HA2 0.069 4.071 3.960 0.071 0.000 0.239 240 G HA3 0.069 4.071 3.960 0.071 0.000 0.239 240 G C 0.226 175.158 174.900 0.054 0.000 1.084 240 G CA 0.127 45.350 45.100 0.204 0.000 0.784 240 G HN 0.307 nan 8.290 nan 0.000 0.540 241 S N -0.555 115.161 115.700 0.026 0.000 2.554 241 S HA 0.556 5.068 4.470 0.071 0.000 0.278 241 S C 1.006 175.600 174.600 -0.010 0.000 1.242 241 S CA -0.100 58.054 58.200 -0.077 0.000 1.051 241 S CB 1.572 64.692 63.200 -0.134 0.000 0.986 241 S HN 0.029 nan 8.310 nan 0.000 0.502 242 T N 3.501 118.044 114.554 -0.018 0.000 3.010 242 T HA 0.242 4.635 4.350 0.071 0.000 0.252 242 T C 1.873 176.572 174.700 -0.001 0.000 0.963 242 T CA 0.440 62.538 62.100 -0.004 0.000 0.952 242 T CB -0.192 68.674 68.868 -0.004 0.000 1.182 242 T HN 0.668 nan 8.240 nan 0.000 0.495 243 A N 1.530 124.347 122.820 -0.005 0.000 2.076 243 A HA -0.091 4.272 4.320 0.071 0.000 0.220 243 A C 2.263 179.850 177.584 0.006 0.000 1.160 243 A CA 1.872 53.908 52.037 -0.002 0.000 0.653 243 A CB -1.113 17.881 19.000 -0.009 0.000 0.801 243 A HN 0.447 nan 8.150 nan 0.000 0.455 244 T N -0.000 114.570 114.554 0.027 0.000 2.788 244 T HA -0.126 4.267 4.350 0.071 0.000 0.268 244 T C 1.779 176.502 174.700 0.039 0.000 1.044 244 T CA 1.394 63.529 62.100 0.059 0.000 1.139 244 T CB -0.306 68.651 68.868 0.148 0.000 0.867 244 T HN 0.348 nan 8.240 nan 0.000 0.454 245 L N 2.736 123.970 121.223 0.019 0.000 1.976 245 L HA 0.007 4.390 4.340 0.071 0.000 0.209 245 L C -0.771 176.085 176.870 -0.023 0.000 1.071 245 L CA 1.976 56.816 54.840 -0.001 0.000 0.746 245 L CB -1.425 40.631 42.059 -0.005 0.000 0.890 245 L HN 0.104 nan 8.230 nan 0.000 0.432 246 P HA -0.178 nan 4.420 nan 0.000 0.218 246 P C 2.217 179.493 177.300 -0.040 0.000 1.149 246 P CA 1.534 64.617 63.100 -0.029 0.000 0.817 246 P CB -0.052 31.641 31.700 -0.012 0.000 0.785 247 L N -0.910 120.293 121.223 -0.033 0.000 2.012 247 L HA -0.165 4.218 4.340 0.071 0.000 0.210 247 L C 2.793 179.626 176.870 -0.062 0.000 1.073 247 L CA 1.489 56.301 54.840 -0.046 0.000 0.748 247 L CB -0.809 41.227 42.059 -0.038 0.000 0.891 247 L HN -0.129 nan 8.230 nan 0.000 0.431 248 I N -0.988 119.549 120.570 -0.056 0.000 2.179 248 I HA -0.253 3.960 4.170 0.071 0.000 0.242 248 I C 2.811 178.833 176.117 -0.159 0.000 1.088 248 I CA 1.013 62.263 61.300 -0.083 0.000 1.357 248 I CB -0.315 37.658 38.000 -0.046 0.000 1.051 248 I HN 0.240 nan 8.210 nan 0.000 0.409 249 R N 0.742 121.140 120.500 -0.169 0.000 2.066 249 R HA -0.048 4.335 4.340 0.071 0.000 0.232 249 R C 2.327 178.526 176.300 -0.169 0.000 1.131 249 R CA 1.534 57.489 56.100 -0.242 0.000 0.955 249 R CB -1.190 29.004 30.300 -0.177 0.000 0.851 249 R HN 0.412 nan 8.270 nan 0.000 0.432 250 G N 0.730 109.469 108.800 -0.103 0.000 2.408 250 G HA2 -0.243 3.760 3.960 0.071 0.000 0.217 250 G HA3 -0.243 3.760 3.960 0.071 0.000 0.217 250 G C 1.513 176.369 174.900 -0.073 0.000 1.150 250 G CA 1.099 46.157 45.100 -0.069 0.000 0.776 250 G HN 0.481 nan 8.290 nan 0.000 0.542 251 S N -0.893 114.756 115.700 -0.085 0.000 2.501 251 S HA 0.069 4.582 4.470 0.071 0.000 0.220 251 S C 1.009 175.557 174.600 -0.086 0.000 0.997 251 S CA 0.669 58.822 58.200 -0.080 0.000 0.919 251 S CB 0.025 63.173 63.200 -0.085 0.000 0.778 251 S HN 0.318 nan 8.310 nan 0.000 0.523 252 Q N 1.525 121.256 119.800 -0.115 0.000 2.443 252 Q HA -0.090 4.293 4.340 0.071 0.000 0.337 252 Q C -2.445 173.506 176.000 -0.081 0.000 1.401 252 Q CA 0.725 56.459 55.803 -0.116 0.000 0.943 252 Q CB -1.994 26.696 28.738 -0.081 0.000 1.177 252 Q HN 0.518 nan 8.270 nan 0.000 0.394 253 P HA -0.017 nan 4.420 nan 0.000 0.269 253 P C 1.032 178.299 177.300 -0.054 0.000 1.209 253 P CA 0.413 63.469 63.100 -0.072 0.000 0.776 253 P CB 0.560 32.216 31.700 -0.073 0.000 0.876 254 T N -1.211 113.307 114.554 -0.059 0.000 3.009 254 T HA 0.077 4.469 4.350 0.071 0.000 0.258 254 T C 0.396 175.068 174.700 -0.046 0.000 1.063 254 T CA 0.638 62.710 62.100 -0.046 0.000 1.139 254 T CB -0.031 68.806 68.868 -0.053 0.000 0.890 254 T HN 0.375 nan 8.240 nan 0.000 0.471 255 Q N -0.197 119.566 119.800 -0.062 0.000 2.416 255 Q HA 0.753 5.136 4.340 0.071 0.000 0.281 255 Q C -1.585 174.377 176.000 -0.064 0.000 1.067 255 Q CA -0.538 55.231 55.803 -0.057 0.000 0.809 255 Q CB 2.672 31.371 28.738 -0.065 0.000 1.418 255 Q HN 0.281 nan 8.270 nan 0.000 0.411 256 L N 0.597 121.785 121.223 -0.057 0.000 2.342 256 L HA 0.834 5.217 4.340 0.071 0.000 0.271 256 L C -0.900 175.925 176.870 -0.076 0.000 1.008 256 L CA -1.275 53.519 54.840 -0.077 0.000 0.818 256 L CB 1.937 43.945 42.059 -0.084 0.000 1.296 256 L HN 0.304 nan 8.230 nan 0.000 0.427 257 V N 3.361 123.222 119.914 -0.089 0.000 2.444 257 V HA 0.319 4.482 4.120 0.071 0.000 0.294 257 V C -0.450 175.582 176.094 -0.103 0.000 1.022 257 V CA -0.537 61.722 62.300 -0.069 0.000 0.850 257 V CB 2.020 33.819 31.823 -0.039 0.000 0.992 257 V HN 0.418 nan 8.190 nan 0.000 0.426 258 L N 7.372 128.539 121.223 -0.094 0.000 2.265 258 L HA 0.588 4.970 4.340 0.071 0.000 0.288 258 L C -0.210 176.642 176.870 -0.030 0.000 1.058 258 L CA 0.394 55.166 54.840 -0.114 0.000 0.809 258 L CB 1.373 43.374 42.059 -0.096 0.000 1.179 258 L HN 0.451 nan 8.230 nan 0.000 0.429 259 V N 5.056 124.959 119.914 -0.019 0.000 2.532 259 V HA 0.508 4.671 4.120 0.071 0.000 0.295 259 V C -0.730 175.445 176.094 0.135 0.000 1.041 259 V CA -0.610 61.717 62.300 0.046 0.000 0.926 259 V CB 1.295 33.130 31.823 0.020 0.000 0.992 259 V HN 0.935 nan 8.190 nan 0.000 0.457 260 H N 2.910 121.997 119.070 0.028 0.000 3.086 260 H HA 0.462 5.061 4.556 0.072 0.000 0.353 260 H C -0.638 174.729 175.328 0.065 0.000 1.134 260 H CA -0.711 55.364 56.048 0.044 0.000 1.248 260 H CB 1.267 31.056 29.762 0.046 0.000 1.878 260 H HN 0.640 nan 8.280 nan 0.000 0.527 261 R N 3.717 123.901 120.500 -0.526 0.000 2.216 261 R HA 0.609 4.992 4.340 0.071 0.000 0.332 261 R C -0.541 175.446 176.300 -0.522 0.000 1.056 261 R CA -0.217 55.671 56.100 -0.354 0.000 0.901 261 R CB 0.333 30.501 30.300 -0.221 0.000 1.039 261 R HN 0.735 nan 8.270 nan 0.000 0.456 262 A N 3.233 126.002 122.820 -0.086 0.000 2.566 262 A HA 0.302 4.665 4.320 0.071 0.000 0.245 262 A C 1.346 179.000 177.584 0.117 0.000 1.056 262 A CA 0.912 52.990 52.037 0.069 0.000 0.757 262 A CB -0.302 18.777 19.000 0.132 0.000 0.979 262 A HN 1.175 nan 8.150 nan 0.000 0.508 263 G N 0.946 109.813 108.800 0.112 0.000 2.225 263 G HA2 -0.271 3.732 3.960 0.071 0.000 0.254 263 G HA3 -0.271 3.732 3.960 0.071 0.000 0.254 263 G C 0.432 175.362 174.900 0.051 0.000 0.988 263 G CA 0.556 45.714 45.100 0.096 0.000 0.625 263 G HN 1.140 nan 8.290 nan 0.000 0.527 264 Q N 1.065 120.857 119.800 -0.013 0.000 2.297 264 Q HA 0.492 4.875 4.340 0.071 0.000 0.267 264 Q C 1.577 177.632 176.000 0.091 0.000 1.006 264 Q CA 0.806 56.611 55.803 0.003 0.000 0.896 264 Q CB 0.527 29.221 28.738 -0.074 0.000 1.186 264 Q HN 0.504 nan 8.270 nan 0.000 0.392 265 T N -0.243 114.342 114.554 0.053 0.000 2.985 265 T HA 0.212 4.605 4.350 0.071 0.000 0.254 265 T C -0.238 174.251 174.700 -0.351 0.000 1.021 265 T CA -0.010 62.034 62.100 -0.094 0.000 0.957 265 T CB 0.194 69.002 68.868 -0.100 0.000 1.047 265 T HN 0.644 nan 8.240 nan 0.000 0.511 266 H N 0.612 119.687 119.070 0.008 0.000 2.980 266 H HA 0.460 5.059 4.556 0.071 0.000 0.367 266 H C -0.536 174.766 175.328 -0.043 0.000 1.206 266 H CA -0.992 55.040 56.048 -0.027 0.000 1.126 266 H CB 1.108 30.847 29.762 -0.038 0.000 1.838 266 H HN 0.065 nan 8.280 nan 0.000 0.552 267 N N 0.582 119.302 118.700 0.033 0.000 2.407 267 N HA -0.084 4.699 4.740 0.071 0.000 0.250 267 N C 1.046 176.537 175.510 -0.032 0.000 1.236 267 N CA 0.680 53.703 53.050 -0.046 0.000 0.879 267 N CB 1.060 39.435 38.487 -0.187 0.000 1.088 267 N HN 0.883 nan 8.380 nan 0.000 0.450 268 G N 3.441 112.231 108.800 -0.017 0.000 2.404 268 G HA2 -0.226 3.777 3.960 0.071 0.000 0.214 268 G HA3 -0.226 3.777 3.960 0.071 0.000 0.214 268 G C 1.260 176.150 174.900 -0.017 0.000 1.189 268 G CA 0.619 45.715 45.100 -0.005 0.000 0.789 268 G HN 0.762 nan 8.290 nan 0.000 0.533 269 N N 0.615 119.300 118.700 -0.025 0.000 2.270 269 N HA -0.031 4.752 4.740 0.071 0.000 0.181 269 N C 0.050 175.530 175.510 -0.049 0.000 1.016 269 N CA 0.571 53.613 53.050 -0.013 0.000 0.870 269 N CB 0.089 38.608 38.487 0.055 0.000 0.979 269 N HN 0.154 nan 8.380 nan 0.000 0.431 270 N N 0.700 119.318 118.700 -0.137 0.000 2.841 270 N HA 0.164 4.946 4.740 0.071 0.000 0.257 270 N C -2.329 173.068 175.510 -0.188 0.000 1.396 270 N CA -0.992 51.981 53.050 -0.128 0.000 0.823 270 N CB 1.631 39.976 38.487 -0.237 0.000 1.162 270 N HN 0.054 nan 8.380 nan 0.000 0.503 271 P HA -0.168 nan 4.420 nan 0.000 0.226 271 P C 1.328 178.581 177.300 -0.079 0.000 1.146 271 P CA 1.172 64.232 63.100 -0.065 0.000 0.773 271 P CB -0.074 31.588 31.700 -0.064 0.000 0.772 272 H N -1.980 117.071 119.070 -0.032 0.000 2.502 272 H HA 0.067 4.665 4.556 0.071 0.000 0.283 272 H C 0.141 175.522 175.328 0.089 0.000 1.015 272 H CA 0.327 56.374 56.048 -0.001 0.000 1.298 272 H CB -0.750 29.005 29.762 -0.012 0.000 1.411 272 H HN -0.088 nan 8.280 nan 0.000 0.556 273 V N 5.894 125.550 119.914 -0.431 0.000 2.389 273 V HA 0.172 4.335 4.120 0.071 0.000 0.264 273 V C -1.865 174.213 176.094 -0.027 0.000 1.049 273 V CA -1.453 60.697 62.300 -0.250 0.000 0.932 273 V CB 1.253 32.848 31.823 -0.380 0.000 1.011 273 V HN 0.274 nan 8.190 nan 0.000 0.475 274 P HA 0.314 nan 4.420 nan 0.000 0.274 274 P C -0.505 176.717 177.300 -0.130 0.000 1.246 274 P CA -0.362 62.642 63.100 -0.161 0.000 0.795 274 P CB 1.286 32.893 31.700 -0.156 0.000 1.006 275 I N 2.395 122.866 120.570 -0.165 0.000 2.304 275 I HA 0.231 4.444 4.170 0.071 0.000 0.291 275 I C -1.855 174.214 176.117 -0.080 0.000 1.018 275 I CA -2.324 58.934 61.300 -0.070 0.000 1.260 275 I CB 1.033 39.033 38.000 0.000 0.000 1.390 275 I HN 0.179 nan 8.210 nan 0.000 0.475 276 P HA 0.209 nan 4.420 nan 0.000 0.271 276 P C -2.501 174.765 177.300 -0.058 0.000 1.244 276 P CA -1.073 61.995 63.100 -0.053 0.000 0.793 276 P CB -0.440 31.237 31.700 -0.038 0.000 0.984 277 P HA 0.068 nan 4.420 nan 0.000 0.268 277 P C 1.005 178.267 177.300 -0.064 0.000 1.208 277 P CA 0.150 63.222 63.100 -0.046 0.000 0.777 277 P CB 0.257 31.943 31.700 -0.024 0.000 0.875 278 L N 3.146 124.313 121.223 -0.092 0.000 2.079 278 L HA -0.144 4.238 4.340 0.071 0.000 0.210 278 L C -0.649 176.196 176.870 -0.042 0.000 1.081 278 L CA 1.949 56.730 54.840 -0.098 0.000 0.752 278 L CB -1.846 40.136 42.059 -0.130 0.000 0.896 278 L HN 0.436 nan 8.230 nan 0.000 0.433 279 P HA -0.166 nan 4.420 nan 0.000 0.216 279 P C 1.363 178.658 177.300 -0.007 0.000 1.150 279 P CA 1.162 64.252 63.100 -0.017 0.000 0.837 279 P CB 0.041 31.729 31.700 -0.020 0.000 0.786 280 E N -0.623 119.569 120.200 -0.013 0.000 2.106 280 E HA -0.077 4.315 4.350 0.071 0.000 0.192 280 E C 2.086 178.685 176.600 -0.000 0.000 0.984 280 E CA 0.896 57.289 56.400 -0.010 0.000 0.806 280 E CB -0.916 28.773 29.700 -0.019 0.000 0.750 280 E HN 0.110 nan 8.360 nan 0.000 0.458 281 V N 1.467 121.388 119.914 0.010 0.000 2.358 281 V HA -0.213 3.949 4.120 0.071 0.000 0.246 281 V C 2.413 178.592 176.094 0.140 0.000 1.047 281 V CA 1.219 63.557 62.300 0.063 0.000 1.035 281 V CB -0.446 31.422 31.823 0.074 0.000 0.658 281 V HN 0.168 nan 8.190 nan 0.000 0.452 282 I N -0.066 120.558 120.570 0.090 0.000 2.163 282 I HA -0.274 3.939 4.170 0.071 0.000 0.243 282 I C 2.956 179.127 176.117 0.089 0.000 1.085 282 I CA 1.808 63.166 61.300 0.096 0.000 1.347 282 I CB -0.452 37.572 38.000 0.039 0.000 1.044 282 I HN 0.191 nan 8.210 nan 0.000 0.408 283 R N 0.817 121.345 120.500 0.046 0.000 2.073 283 R HA -0.182 4.201 4.340 0.071 0.000 0.234 283 R C 2.236 178.548 176.300 0.020 0.000 1.134 283 R CA 1.674 57.790 56.100 0.028 0.000 0.952 283 R CB -1.333 28.972 30.300 0.009 0.000 0.850 283 R HN 0.445 nan 8.270 nan 0.000 0.433 284 L N -0.134 121.085 121.223 -0.007 0.000 1.971 284 L HA -0.110 4.273 4.340 0.071 0.000 0.215 284 L C 2.176 178.988 176.870 -0.097 0.000 1.072 284 L CA 2.210 56.999 54.840 -0.085 0.000 0.758 284 L CB -1.089 40.869 42.059 -0.167 0.000 0.889 284 L HN 0.417 nan 8.230 nan 0.000 0.433 285 Y N 0.457 120.757 120.300 0.001 0.000 2.165 285 Y HA -0.234 4.359 4.550 0.071 0.000 0.286 285 Y C 2.631 178.534 175.900 0.006 0.000 1.155 285 Y CA 2.004 60.105 58.100 0.001 0.000 1.164 285 Y CB -0.453 38.005 38.460 -0.003 0.000 0.978 285 Y HN 0.389 nan 8.280 nan 0.000 0.513 286 E N -0.961 119.328 120.200 0.149 0.000 2.077 286 E HA -0.170 4.223 4.350 0.071 0.000 0.193 286 E C 2.100 178.743 176.600 0.073 0.000 0.989 286 E CA 1.720 58.177 56.400 0.094 0.000 0.800 286 E CB -0.235 29.504 29.700 0.066 0.000 0.746 286 E HN 0.388 nan 8.360 nan 0.000 0.452 287 T N 0.709 115.293 114.554 0.050 0.000 2.746 287 T HA -0.113 4.280 4.350 0.071 0.000 0.267 287 T C 2.073 176.805 174.700 0.053 0.000 1.039 287 T CA 0.916 63.038 62.100 0.038 0.000 1.142 287 T CB -0.113 68.762 68.868 0.011 0.000 0.866 287 T HN -0.027 nan 8.240 nan 0.000 0.444 288 V N 1.618 121.555 119.914 0.039 0.000 2.307 288 V HA -0.134 4.028 4.120 0.071 0.000 0.245 288 V C 2.869 179.023 176.094 0.099 0.000 1.045 288 V CA 1.691 64.020 62.300 0.049 0.000 1.024 288 V CB -1.134 30.683 31.823 -0.009 0.000 0.651 288 V HN 0.514 nan 8.190 nan 0.000 0.449 289 A N 0.582 123.461 122.820 0.098 0.000 1.933 289 A HA -0.181 4.181 4.320 0.071 0.000 0.218 289 A C 2.462 180.144 177.584 0.163 0.000 1.175 289 A CA 2.162 54.248 52.037 0.082 0.000 0.628 289 A CB -0.606 18.436 19.000 0.070 0.000 0.814 289 A HN 0.682 nan 8.150 nan 0.000 0.444 290 S N -1.535 114.272 115.700 0.180 0.000 2.527 290 S HA 0.339 4.852 4.470 0.071 0.000 0.222 290 S C 1.391 176.150 174.600 0.265 0.000 0.985 290 S CA 1.002 59.332 58.200 0.217 0.000 0.921 290 S CB -0.613 62.650 63.200 0.105 0.000 0.772 290 S HN 1.930 nan 8.310 nan 0.000 0.529 291 G N 1.266 110.236 108.800 0.283 0.000 2.323 291 G HA2 0.059 4.062 3.960 0.071 0.000 0.292 291 G HA3 0.059 4.062 3.960 0.071 0.000 0.292 291 G C 1.048 175.952 174.900 0.008 0.000 1.040 291 G CA 0.301 45.510 45.100 0.181 0.000 0.942 291 G HN 1.783 nan 8.290 nan 0.000 0.506 292 G N -1.533 107.280 108.800 0.023 0.000 2.212 292 G HA2 0.198 4.200 3.960 0.071 0.000 0.267 292 G HA3 0.198 4.200 3.960 0.071 0.000 0.267 292 G C 1.849 176.728 174.900 -0.036 0.000 1.002 292 G CA 1.138 46.233 45.100 -0.009 0.000 0.729 292 G HN 2.713 nan 8.290 nan 0.000 0.517 293 G N -2.324 106.446 108.800 -0.050 0.000 2.260 293 G HA2 0.246 4.249 3.960 0.071 0.000 0.179 293 G HA3 0.246 4.249 3.960 0.071 0.000 0.179 293 G C 1.282 176.085 174.900 -0.162 0.000 1.002 293 G CA 1.144 46.200 45.100 -0.074 0.000 0.677 293 G HN 1.797 nan 8.290 nan 0.000 0.486 294 A N -0.408 122.218 122.820 -0.324 0.000 1.968 294 A HA 0.608 4.971 4.320 0.071 0.000 0.217 294 A C 0.847 177.994 177.584 -0.728 0.000 1.169 294 A CA 1.257 52.917 52.037 -0.627 0.000 0.638 294 A CB -0.228 18.181 19.000 -0.984 0.000 0.812 294 A HN 0.608 nan 8.150 nan 0.000 0.446 295 F N -1.503 118.446 119.950 -0.001 0.000 2.572 295 F HA 0.616 5.186 4.527 0.072 0.000 0.342 295 F C 1.156 176.956 175.800 0.000 0.000 1.064 295 F CA -1.195 56.805 58.000 -0.000 0.000 1.008 295 F CB 0.142 39.143 39.000 0.001 0.000 1.303 295 F HN 0.085 nan 8.300 nan 0.000 0.492 296 G N -0.312 108.603 108.800 0.192 0.000 2.606 296 G HA2 0.361 4.364 3.960 0.071 0.000 0.252 296 G HA3 0.361 4.364 3.960 0.071 0.000 0.252 296 G C -0.573 174.383 174.900 0.094 0.000 1.206 296 G CA -0.517 44.643 45.100 0.100 0.000 0.861 296 G HN 0.541 nan 8.290 nan 0.000 0.561 297 T N 0.128 114.716 114.554 0.057 0.000 2.867 297 T HA 0.293 4.686 4.350 0.071 0.000 0.297 297 T C 0.165 174.890 174.700 0.042 0.000 0.989 297 T CA 0.135 62.264 62.100 0.048 0.000 1.159 297 T CB 0.877 69.763 68.868 0.030 0.000 0.928 297 T HN 0.276 nan 8.240 nan 0.000 0.538 298 V N 7.648 127.588 119.914 0.043 0.000 2.376 298 V HA 0.374 4.536 4.120 0.071 0.000 0.287 298 V C -2.049 174.059 176.094 0.023 0.000 1.015 298 V CA -1.829 60.487 62.300 0.026 0.000 0.834 298 V CB 1.433 33.270 31.823 0.024 0.000 1.001 298 V HN 0.730 nan 8.190 nan 0.000 0.428 299 P HA 0.360 nan 4.420 nan 0.000 0.284 299 P C -0.626 176.672 177.300 -0.003 0.000 1.258 299 P CA -0.436 62.668 63.100 0.008 0.000 0.824 299 P CB 1.931 33.631 31.700 0.001 0.000 1.038 300 V N 3.486 123.401 119.914 0.001 0.000 2.389 300 V HA 0.016 4.178 4.120 0.071 0.000 0.264 300 V C 1.771 177.856 176.094 -0.015 0.000 1.049 300 V CA 0.029 62.320 62.300 -0.015 0.000 0.932 300 V CB 0.734 32.552 31.823 -0.008 0.000 1.011 300 V HN 0.486 nan 8.190 nan 0.000 0.475 301 V N 2.398 122.299 119.914 -0.022 0.000 3.506 301 V HA 0.655 4.818 4.120 0.071 0.000 0.263 301 V C 0.789 176.876 176.094 -0.012 0.000 1.203 301 V CA 0.985 63.275 62.300 -0.017 0.000 1.133 301 V CB -0.321 31.488 31.823 -0.023 0.000 0.802 301 V HN 0.932 nan 8.190 nan 0.000 0.459 302 G N -0.557 108.235 108.800 -0.013 0.000 2.356 302 G HA2 0.558 4.560 3.960 0.071 0.000 0.294 302 G HA3 0.558 4.560 3.960 0.071 0.000 0.294 302 G C -1.808 173.091 174.900 -0.003 0.000 1.423 302 G CA -0.784 44.313 45.100 -0.004 0.000 0.806 302 G HN 0.163 nan 8.290 nan 0.000 0.527 303 I N 0.871 121.449 120.570 0.013 0.000 2.436 303 I HA 0.573 4.785 4.170 0.071 0.000 0.289 303 I C 0.437 176.583 176.117 0.047 0.000 1.010 303 I CA -0.948 60.368 61.300 0.027 0.000 1.098 303 I CB 2.164 40.186 38.000 0.037 0.000 1.266 303 I HN 0.681 nan 8.210 nan 0.000 0.434 304 A N 7.249 130.099 122.820 0.050 0.000 2.366 304 A HA 0.518 4.881 4.320 0.071 0.000 0.322 304 A C -0.733 176.904 177.584 0.089 0.000 1.397 304 A CA -0.360 51.715 52.037 0.062 0.000 0.984 304 A CB 0.150 19.174 19.000 0.041 0.000 1.149 304 A HN 0.581 nan 8.150 nan 0.000 0.540 305 L N 3.032 124.319 121.223 0.107 0.000 2.278 305 L HA 0.281 4.663 4.340 0.071 0.000 0.287 305 L C 0.134 177.063 176.870 0.098 0.000 1.072 305 L CA -0.148 54.766 54.840 0.122 0.000 0.819 305 L CB 0.703 42.845 42.059 0.139 0.000 1.176 305 L HN 0.685 nan 8.230 nan 0.000 0.435 306 N N 2.430 121.173 118.700 0.072 0.000 2.402 306 N HA 0.091 4.874 4.740 0.071 0.000 0.252 306 N C 0.380 175.951 175.510 0.101 0.000 1.118 306 N CA 0.411 53.503 53.050 0.069 0.000 0.945 306 N CB 0.785 39.300 38.487 0.048 0.000 1.147 306 N HN 0.719 nan 8.380 nan 0.000 0.495 307 T N 0.191 114.778 114.554 0.055 0.000 3.174 307 T HA 0.296 4.689 4.350 0.071 0.000 0.269 307 T C 1.473 176.099 174.700 -0.124 0.000 1.017 307 T CA 0.111 62.175 62.100 -0.059 0.000 0.899 307 T CB 0.112 68.972 68.868 -0.013 0.000 1.077 307 T HN 0.296 nan 8.240 nan 0.000 0.552 308 A N 2.927 125.758 122.820 0.019 0.000 1.986 308 A HA -0.215 4.147 4.320 0.071 0.000 0.220 308 A C 2.193 179.791 177.584 0.023 0.000 1.171 308 A CA 1.830 53.875 52.037 0.014 0.000 0.640 308 A CB -1.064 17.964 19.000 0.045 0.000 0.811 308 A HN 0.912 nan 8.150 nan 0.000 0.451 309 H N -1.331 117.735 119.070 -0.007 0.000 2.555 309 H HA 0.299 4.897 4.556 0.071 0.000 0.269 309 H C 0.432 175.767 175.328 0.011 0.000 0.988 309 H CA 0.221 56.267 56.048 -0.002 0.000 1.178 309 H CB -0.613 29.146 29.762 -0.006 0.000 1.373 309 H HN 0.399 nan 8.280 nan 0.000 0.588 310 L N 2.162 123.177 121.223 -0.346 0.000 2.352 310 L HA 0.204 4.587 4.340 0.071 0.000 0.269 310 L C 0.141 176.970 176.870 -0.067 0.000 1.034 310 L CA -1.294 53.416 54.840 -0.218 0.000 0.806 310 L CB 1.503 43.392 42.059 -0.284 0.000 1.244 310 L HN 0.132 nan 8.230 nan 0.000 0.447 311 D N -0.904 119.494 120.400 -0.004 0.000 2.371 311 D HA -0.034 4.649 4.640 0.071 0.000 0.242 311 D C 0.706 177.059 176.300 0.088 0.000 1.218 311 D CA -0.364 53.663 54.000 0.044 0.000 0.945 311 D CB 0.722 41.557 40.800 0.058 0.000 1.137 311 D HN 0.617 nan 8.370 nan 0.000 0.464 312 E N -0.422 119.852 120.200 0.124 0.000 2.118 312 E HA -0.280 4.113 4.350 0.071 0.000 0.195 312 E C 1.476 178.202 176.600 0.210 0.000 0.992 312 E CA 0.810 57.327 56.400 0.196 0.000 0.804 312 E CB -0.206 29.613 29.700 0.198 0.000 0.741 312 E HN 0.635 nan 8.360 nan 0.000 0.458 313 Y N 0.312 120.650 120.300 0.063 0.000 2.200 313 Y HA -0.172 4.421 4.550 0.071 0.000 0.290 313 Y C 2.031 177.948 175.900 0.028 0.000 1.137 313 Y CA 1.715 59.838 58.100 0.037 0.000 1.163 313 Y CB -0.296 38.178 38.460 0.023 0.000 0.988 313 Y HN 0.115 nan 8.280 nan 0.000 0.518 314 A N 0.117 123.069 122.820 0.219 0.000 1.929 314 A HA -0.033 4.330 4.320 0.071 0.000 0.216 314 A C 2.370 179.974 177.584 0.034 0.000 1.176 314 A CA 1.449 53.553 52.037 0.112 0.000 0.628 314 A CB -1.360 17.692 19.000 0.087 0.000 0.816 314 A HN 0.560 nan 8.150 nan 0.000 0.444 315 A N 0.153 123.011 122.820 0.062 0.000 1.877 315 A HA -0.187 4.176 4.320 0.071 0.000 0.216 315 A C 2.116 179.747 177.584 0.079 0.000 1.186 315 A CA 1.887 53.984 52.037 0.101 0.000 0.620 315 A CB -0.448 18.692 19.000 0.233 0.000 0.822 315 A HN 0.534 nan 8.150 nan 0.000 0.443 316 K N -0.441 119.960 120.400 0.002 0.000 2.057 316 K HA -0.140 4.223 4.320 0.071 0.000 0.207 316 K C 2.026 178.546 176.600 -0.133 0.000 1.049 316 K CA 1.525 57.723 56.287 -0.149 0.000 0.931 316 K CB -0.184 32.173 32.500 -0.239 0.000 0.714 316 K HN 0.609 nan 8.250 nan 0.000 0.440 317 E N 0.528 120.643 120.200 -0.142 0.000 2.077 317 E HA -0.196 4.197 4.350 0.071 0.000 0.193 317 E C 2.092 178.693 176.600 0.002 0.000 0.989 317 E CA 1.068 57.412 56.400 -0.093 0.000 0.800 317 E CB -0.115 29.533 29.700 -0.086 0.000 0.746 317 E HN 0.328 nan 8.360 nan 0.000 0.452 318 A N 1.242 124.072 122.820 0.016 0.000 1.908 318 A HA -0.195 4.168 4.320 0.071 0.000 0.218 318 A C 2.167 179.811 177.584 0.099 0.000 1.181 318 A CA 1.166 53.241 52.037 0.063 0.000 0.627 318 A CB -0.623 18.406 19.000 0.049 0.000 0.818 318 A HN 0.150 nan 8.150 nan 0.000 0.445 319 I N -0.324 120.278 120.570 0.055 0.000 2.179 319 I HA -0.300 3.912 4.170 0.071 0.000 0.242 319 I C 2.997 179.127 176.117 0.023 0.000 1.088 319 I CA 1.113 62.436 61.300 0.038 0.000 1.357 319 I CB -0.369 37.622 38.000 -0.015 0.000 1.051 319 I HN 0.369 nan 8.210 nan 0.000 0.409 320 A N 0.004 122.823 122.820 -0.001 0.000 1.908 320 A HA -0.319 4.044 4.320 0.071 0.000 0.218 320 A C 2.175 179.777 177.584 0.029 0.000 1.181 320 A CA 2.218 54.251 52.037 -0.008 0.000 0.627 320 A CB -1.058 17.922 19.000 -0.034 0.000 0.818 320 A HN 0.556 nan 8.150 nan 0.000 0.445 321 H N -0.405 118.656 119.070 -0.015 0.000 2.353 321 H HA -0.076 4.523 4.556 0.071 0.000 0.300 321 H C 2.114 177.447 175.328 0.008 0.000 1.090 321 H CA 2.254 58.302 56.048 0.001 0.000 1.327 321 H CB -0.195 29.575 29.762 0.014 0.000 1.383 321 H HN 0.390 nan 8.280 nan 0.000 0.508 322 T N 0.452 115.068 114.554 0.102 0.000 2.788 322 T HA -0.102 4.291 4.350 0.071 0.000 0.268 322 T C 2.112 176.798 174.700 -0.024 0.000 1.044 322 T CA 1.487 63.618 62.100 0.051 0.000 1.139 322 T CB -0.170 68.759 68.868 0.101 0.000 0.867 322 T HN 0.303 nan 8.240 nan 0.000 0.454 323 I N 1.190 121.746 120.570 -0.024 0.000 2.252 323 I HA -0.135 4.077 4.170 0.071 0.000 0.245 323 I C 2.905 178.983 176.117 -0.065 0.000 1.102 323 I CA 0.997 62.276 61.300 -0.036 0.000 1.385 323 I CB -0.445 37.538 38.000 -0.029 0.000 1.064 323 I HN 0.186 nan 8.210 nan 0.000 0.414 324 A N 0.274 123.035 122.820 -0.098 0.000 1.877 324 A HA -0.270 4.093 4.320 0.071 0.000 0.216 324 A C 2.327 179.825 177.584 -0.144 0.000 1.186 324 A CA 1.957 53.922 52.037 -0.120 0.000 0.620 324 A CB -0.664 18.248 19.000 -0.146 0.000 0.822 324 A HN 0.479 nan 8.150 nan 0.000 0.443 325 E N -0.651 119.421 120.200 -0.215 0.000 2.077 325 E HA -0.179 4.214 4.350 0.071 0.000 0.193 325 E C 2.036 178.581 176.600 -0.093 0.000 0.989 325 E CA 1.901 58.194 56.400 -0.178 0.000 0.800 325 E CB -0.069 29.505 29.700 -0.209 0.000 0.746 325 E HN 0.747 nan 8.360 nan 0.000 0.452 326 T N -4.067 110.444 114.554 -0.072 0.000 3.037 326 T HA 0.238 4.631 4.350 0.071 0.000 0.252 326 T C 1.493 176.173 174.700 -0.034 0.000 1.073 326 T CA 0.678 62.752 62.100 -0.043 0.000 1.091 326 T CB 0.543 69.392 68.868 -0.031 0.000 0.935 326 T HN 0.319 nan 8.240 nan 0.000 0.488 327 G N 1.344 110.121 108.800 -0.038 0.000 2.148 327 G HA2 -0.192 3.810 3.960 0.071 0.000 0.254 327 G HA3 -0.192 3.810 3.960 0.071 0.000 0.254 327 G C -0.132 174.756 174.900 -0.020 0.000 0.981 327 G CA 0.466 45.550 45.100 -0.028 0.000 0.670 327 G HN 0.650 nan 8.290 nan 0.000 0.528 328 L N -0.074 121.138 121.223 -0.018 0.000 2.319 328 L HA 0.555 4.937 4.340 0.071 0.000 0.267 328 L C -1.997 174.868 176.870 -0.007 0.000 1.011 328 L CA -2.683 52.151 54.840 -0.011 0.000 0.818 328 L CB 1.781 43.835 42.059 -0.008 0.000 1.316 328 L HN -0.184 nan 8.230 nan 0.000 0.432 329 P HA 0.027 nan 4.420 nan 0.000 0.267 329 P C -1.040 176.265 177.300 0.008 0.000 1.200 329 P CA -0.217 62.884 63.100 0.001 0.000 0.772 329 P CB 0.529 32.231 31.700 0.004 0.000 0.855 330 C N 2.217 121.524 119.300 0.012 0.000 3.113 330 C HA 0.758 5.261 4.460 0.071 0.000 0.376 330 C C -0.836 174.176 174.990 0.036 0.000 1.077 330 C CA 0.235 59.270 59.018 0.029 0.000 1.253 330 C CB 0.806 28.566 27.740 0.033 0.000 1.637 330 C HN 0.743 nan 8.230 nan 0.000 0.535 331 T N 2.055 116.651 114.554 0.070 0.000 2.718 331 T HA 0.388 4.781 4.350 0.071 0.000 0.306 331 T C -2.235 172.567 174.700 0.169 0.000 1.485 331 T CA -0.126 62.044 62.100 0.116 0.000 0.997 331 T CB 1.601 70.540 68.868 0.119 0.000 1.504 331 T HN 0.844 nan 8.240 nan 0.000 0.497 332 D N 2.097 122.671 120.400 0.291 0.000 2.380 332 D HA 0.246 4.929 4.640 0.071 0.000 0.230 332 D C 1.751 178.156 176.300 0.175 0.000 1.154 332 D CA -0.252 53.873 54.000 0.209 0.000 0.859 332 D CB 1.204 42.115 40.800 0.185 0.000 1.045 332 D HN 0.431 nan 8.370 nan 0.000 0.495 333 V N 2.578 122.560 119.914 0.113 0.000 2.626 333 V HA -0.126 4.036 4.120 0.071 0.000 0.252 333 V C 1.818 177.959 176.094 0.079 0.000 1.067 333 V CA 0.867 63.227 62.300 0.099 0.000 1.081 333 V CB -0.508 31.356 31.823 0.068 0.000 0.686 333 V HN 0.371 nan 8.190 nan 0.000 0.468 334 V N 0.500 120.445 119.914 0.052 0.000 2.323 334 V HA -0.104 4.058 4.120 0.071 0.000 0.244 334 V C 2.824 178.895 176.094 -0.038 0.000 1.041 334 V CA 2.496 64.824 62.300 0.046 0.000 1.025 334 V CB -0.758 31.094 31.823 0.048 0.000 0.656 334 V HN 0.550 nan 8.190 nan 0.000 0.451 335 R N -0.902 119.501 120.500 -0.162 0.000 2.075 335 R HA -0.028 4.355 4.340 0.071 0.000 0.226 335 R C 1.691 177.652 176.300 -0.566 0.000 1.114 335 R CA 1.646 57.467 56.100 -0.465 0.000 0.972 335 R CB 0.019 29.841 30.300 -0.796 0.000 0.869 335 R HN 0.484 nan 8.270 nan 0.000 0.437 336 F N -0.768 119.204 119.950 0.038 0.000 2.706 336 F HA 0.445 5.015 4.527 0.073 0.000 0.313 336 F C 0.502 176.324 175.800 0.035 0.000 1.096 336 F CA 0.347 58.365 58.000 0.030 0.000 1.219 336 F CB 1.391 40.404 39.000 0.022 0.000 1.051 336 F HN 0.203 nan 8.300 nan 0.000 0.568 337 G N 0.538 109.441 108.800 0.172 0.000 2.629 337 G HA2 0.207 4.209 3.960 0.071 0.000 0.686 337 G HA3 0.207 4.209 3.960 0.071 0.000 0.686 337 G C 0.257 175.233 174.900 0.126 0.000 1.232 337 G CA -0.543 44.638 45.100 0.135 0.000 0.803 337 G HN 0.413 nan 8.290 nan 0.000 0.638 338 A N -0.206 122.676 122.820 0.103 0.000 2.308 338 A HA 0.349 4.712 4.320 0.071 0.000 0.217 338 A C 1.764 179.393 177.584 0.075 0.000 1.216 338 A CA 1.559 53.644 52.037 0.081 0.000 0.864 338 A CB -0.071 18.964 19.000 0.059 0.000 0.902 338 A HN 0.645 nan 8.150 nan 0.000 0.499 339 D N 0.266 120.717 120.400 0.085 0.000 2.149 339 D HA -0.140 4.543 4.640 0.071 0.000 0.198 339 D C 1.986 178.326 176.300 0.067 0.000 0.990 339 D CA 1.345 55.395 54.000 0.084 0.000 0.839 339 D CB -0.197 40.656 40.800 0.087 0.000 0.948 339 D HN 0.215 nan 8.370 nan 0.000 0.460 340 V N 0.925 120.874 119.914 0.059 0.000 2.332 340 V HA -0.227 3.936 4.120 0.071 0.000 0.248 340 V C 2.493 178.608 176.094 0.034 0.000 1.055 340 V CA 1.280 63.605 62.300 0.042 0.000 1.038 340 V CB -0.329 31.516 31.823 0.036 0.000 0.651 340 V HN 0.235 nan 8.190 nan 0.000 0.450 341 L N -1.321 119.924 121.223 0.037 0.000 2.307 341 L HA -0.001 4.381 4.340 0.071 0.000 0.211 341 L C 2.279 179.156 176.870 0.011 0.000 1.099 341 L CA 0.412 55.265 54.840 0.022 0.000 0.816 341 L CB -0.403 41.671 42.059 0.024 0.000 0.952 341 L HN 0.321 nan 8.230 nan 0.000 0.455 342 L N 0.266 121.502 121.223 0.021 0.000 2.056 342 L HA -0.176 4.207 4.340 0.071 0.000 0.207 342 L C 1.996 178.854 176.870 -0.020 0.000 1.078 342 L CA 1.877 56.715 54.840 -0.005 0.000 0.749 342 L CB -0.604 41.473 42.059 0.029 0.000 0.901 342 L HN 0.155 nan 8.230 nan 0.000 0.433 343 D N 0.071 120.488 120.400 0.028 0.000 2.123 343 D HA -0.182 4.500 4.640 0.071 0.000 0.196 343 D C 2.208 178.514 176.300 0.010 0.000 0.992 343 D CA 1.592 55.615 54.000 0.039 0.000 0.833 343 D CB -0.261 40.572 40.800 0.055 0.000 0.954 343 D HN 0.502 nan 8.370 nan 0.000 0.455 344 A N 0.888 123.710 122.820 0.003 0.000 1.933 344 A HA -0.064 4.299 4.320 0.071 0.000 0.218 344 A C 1.621 179.190 177.584 -0.025 0.000 1.175 344 A CA 0.650 52.684 52.037 -0.006 0.000 0.628 344 A CB -0.528 18.470 19.000 -0.004 0.000 0.814 344 A HN 0.101 nan 8.150 nan 0.000 0.444 348 N N 0.000 118.694 118.700 -0.010 0.000 1.763 348 N HA 0.000 4.783 4.740 0.071 0.000 0.220 348 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 348 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667