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 2qry_1_A DATA FIRST_RESID 19 DATA SEQUENCE KPVLTVYTYD SFAADWGPGP VVKKAFEADC NCELKLVALE DGVSLLNRLR DATA SEQUENCE XEGKNSKADV VLGLDNNLLD AASKTGLFAK SGVAADAVNV PGGWNNDTFV DATA SEQUENCE PFDYGYFAFV YDKNKLKNPP QSLKELVESD QNWRVIYQDP RTSTPGLGLL DATA SEQUENCE LWXQKVYGDD APQAWQKLAK KTVTVTKGWS EAYGLFLKGE SDLVLSYTTS DATA SEQUENCE PAYHILEEKK DNYAAANFSE GHYLQVEVAA RTAASKQPEL AQKFLQFXVS DATA SEQUENCE PAFQNAIPTG NWXYPVANVT LPAGFEKLTK PATTLEFTPA EVAAQRQAWI DATA SEQUENCE SEWQRAVS 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.590 176.600 -0.016 0.000 0.988 19 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 19 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 20 P HA 0.227 nan 4.420 nan 0.000 0.271 20 P C -0.117 177.180 177.300 -0.004 0.000 1.218 20 P CA -0.055 63.038 63.100 -0.011 0.000 0.780 20 P CB 0.987 32.681 31.700 -0.010 0.000 0.901 21 V N 3.575 123.485 119.914 -0.006 0.000 2.539 21 V HA 0.273 4.393 4.120 0.000 0.000 0.292 21 V C 0.422 176.508 176.094 -0.014 0.000 1.045 21 V CA -0.686 61.610 62.300 -0.006 0.000 0.945 21 V CB 1.595 33.411 31.823 -0.012 0.000 0.993 21 V HN 0.489 nan 8.190 nan 0.000 0.464 22 L N 4.119 125.331 121.223 -0.019 0.000 2.388 22 L HA 0.459 4.799 4.340 0.000 0.000 0.267 22 L C -0.153 176.638 176.870 -0.132 0.000 0.995 22 L CA 0.071 54.871 54.840 -0.067 0.000 0.864 22 L CB 1.540 43.582 42.059 -0.029 0.000 1.216 22 L HN 0.735 nan 8.230 nan 0.000 0.430 23 T N 4.105 118.576 114.554 -0.138 0.000 2.761 23 T HA 0.372 4.722 4.350 0.000 0.000 0.296 23 T C 0.099 174.671 174.700 -0.213 0.000 0.934 23 T CA -0.137 61.882 62.100 -0.136 0.000 1.091 23 T CB 1.195 69.998 68.868 -0.108 0.000 0.896 23 T HN 0.337 nan 8.240 nan 0.000 0.515 24 V N 5.442 125.250 119.914 -0.176 0.000 2.326 24 V HA 0.265 4.385 4.120 0.000 0.000 0.281 24 V C -0.644 175.469 176.094 0.032 0.000 1.015 24 V CA -1.153 61.027 62.300 -0.200 0.000 0.823 24 V CB 0.360 31.945 31.823 -0.397 0.000 1.009 24 V HN 0.693 nan 8.190 nan 0.000 0.436 25 Y N 2.874 123.119 120.300 -0.091 0.000 2.425 25 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 25 Y C 0.831 176.687 175.900 -0.074 0.000 1.157 25 Y CA 0.189 58.262 58.100 -0.046 0.000 1.372 25 Y CB 1.344 39.808 38.460 0.008 0.000 1.253 25 Y HN 0.692 nan 8.280 nan 0.000 0.536 26 T N 3.019 117.608 114.554 0.058 0.000 2.711 26 T HA 0.503 4.853 4.350 0.000 0.000 0.302 26 T C -1.386 173.313 174.700 -0.002 0.000 1.373 26 T CA -0.674 61.372 62.100 -0.089 0.000 1.000 26 T CB 0.334 69.010 68.868 -0.320 0.000 1.483 26 T HN 0.331 nan 8.240 nan 0.000 0.499 27 Y N 0.642 120.988 120.300 0.078 0.000 2.334 27 Y HA 0.497 5.047 4.550 0.000 0.000 0.325 27 Y C 1.505 177.487 175.900 0.135 0.000 1.308 27 Y CA -0.408 57.757 58.100 0.109 0.000 1.389 27 Y CB -0.074 38.466 38.460 0.133 0.000 1.328 27 Y HN 0.698 nan 8.280 nan 0.000 0.532 28 D N -0.218 120.400 120.400 0.362 0.000 2.144 28 D HA -0.225 4.415 4.640 0.000 0.000 0.199 28 D C 1.768 178.218 176.300 0.250 0.000 0.984 28 D CA 1.931 56.075 54.000 0.239 0.000 0.834 28 D CB -0.848 40.077 40.800 0.207 0.000 0.955 28 D HN 0.572 nan 8.370 nan 0.000 0.465 29 S N -1.317 114.667 115.700 0.473 0.000 2.474 29 S HA -0.090 4.380 4.470 0.000 0.000 0.235 29 S C 1.767 176.509 174.600 0.236 0.000 0.997 29 S CA 0.094 58.544 58.200 0.416 0.000 0.949 29 S CB -0.866 62.631 63.200 0.495 0.000 0.766 29 S HN 0.330 nan 8.310 nan 0.000 0.517 30 F N 2.503 122.464 119.950 0.018 0.000 2.147 30 F HA 0.367 4.894 4.527 0.000 0.000 0.291 30 F C 2.443 178.107 175.800 -0.228 0.000 1.093 30 F CA 0.879 58.737 58.000 -0.236 0.000 1.263 30 F CB -0.570 38.026 39.000 -0.672 0.000 1.036 30 F HN 0.269 nan 8.300 nan 0.000 0.481 31 A N 0.574 123.382 122.820 -0.020 0.000 2.206 31 A HA 0.435 4.755 4.320 0.000 0.000 0.211 31 A C 1.312 178.739 177.584 -0.261 0.000 1.158 31 A CA 0.441 52.414 52.037 -0.107 0.000 0.761 31 A CB -1.528 17.461 19.000 -0.018 0.000 0.801 31 A HN 0.354 nan 8.150 nan 0.000 0.473 32 A N 0.203 122.792 122.820 -0.385 0.000 2.555 32 A HA 0.173 4.493 4.320 0.000 0.000 0.233 32 A C 0.887 178.014 177.584 -0.761 0.000 1.060 32 A CA 0.289 51.853 52.037 -0.790 0.000 0.759 32 A CB 0.157 18.358 19.000 -1.332 0.000 0.995 32 A HN 0.379 nan 8.150 nan 0.000 0.506 33 D N 0.768 120.705 120.400 -0.771 0.000 2.190 33 D HA -0.177 4.463 4.640 0.000 0.000 0.200 33 D C 1.391 177.589 176.300 -0.169 0.000 0.992 33 D CA 2.170 55.968 54.000 -0.337 0.000 0.854 33 D CB -0.113 40.610 40.800 -0.127 0.000 0.936 33 D HN 0.912 nan 8.370 nan 0.000 0.462 34 W N 0.921 122.233 121.300 0.020 0.000 3.290 34 W HA 0.459 5.120 4.660 0.000 0.000 0.287 34 W C 1.021 177.549 176.519 0.016 0.000 1.288 34 W CA -0.258 57.115 57.345 0.047 0.000 1.725 34 W CB -0.491 29.027 29.460 0.096 0.000 1.103 34 W HN -0.238 nan 8.180 nan 0.000 0.670 35 G N 1.828 110.498 108.800 -0.217 0.000 2.510 35 G HA2 0.308 4.269 3.960 0.000 0.000 0.280 35 G HA3 0.308 4.269 3.960 0.000 0.000 0.280 35 G C -1.461 173.221 174.900 -0.363 0.000 1.386 35 G CA -0.765 44.197 45.100 -0.230 0.000 1.047 35 G HN -0.112 nan 8.290 nan 0.000 0.527 36 P HA 0.039 nan 4.420 nan 0.000 0.230 36 P C 1.846 178.737 177.300 -0.681 0.000 1.168 36 P CA 1.039 63.723 63.100 -0.693 0.000 0.793 36 P CB 0.073 31.233 31.700 -0.900 0.000 0.851 37 G N 2.497 110.830 108.800 -0.778 0.000 2.719 37 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 37 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 37 G C -0.717 174.057 174.900 -0.209 0.000 1.234 37 G CA 1.623 46.471 45.100 -0.420 0.000 0.788 37 G HN 0.244 nan 8.290 nan 0.000 0.619 38 P HA -0.103 nan 4.420 nan 0.000 0.216 38 P C 2.146 179.398 177.300 -0.081 0.000 1.154 38 P CA 1.604 64.641 63.100 -0.104 0.000 0.865 38 P CB -0.179 31.458 31.700 -0.105 0.000 0.789 39 V N -0.795 119.040 119.914 -0.132 0.000 2.270 39 V HA -0.187 3.933 4.120 0.000 0.000 0.245 39 V C 2.455 178.516 176.094 -0.055 0.000 1.043 39 V CA 1.734 63.969 62.300 -0.109 0.000 1.014 39 V CB -1.304 30.413 31.823 -0.176 0.000 0.645 39 V HN -0.034 nan 8.190 nan 0.000 0.447 40 V N 0.135 119.984 119.914 -0.109 0.000 2.343 40 V HA -0.304 3.816 4.120 0.000 0.000 0.247 40 V C 2.457 178.704 176.094 0.256 0.000 1.051 40 V CA 2.426 64.762 62.300 0.060 0.000 1.036 40 V CB -0.658 31.130 31.823 -0.058 0.000 0.654 40 V HN 0.599 nan 8.190 nan 0.000 0.451 41 K N 1.169 121.662 120.400 0.155 0.000 1.978 41 K HA -0.288 4.032 4.320 0.000 0.000 0.214 41 K C 2.284 178.977 176.600 0.155 0.000 1.049 41 K CA 2.390 58.783 56.287 0.176 0.000 0.939 41 K CB -0.308 32.243 32.500 0.085 0.000 0.721 41 K HN 0.596 nan 8.250 nan 0.000 0.441 42 K N -0.166 120.284 120.400 0.084 0.000 2.147 42 K HA -0.073 4.247 4.320 0.000 0.000 0.205 42 K C 1.892 178.532 176.600 0.067 0.000 1.049 42 K CA 1.389 57.708 56.287 0.053 0.000 0.936 42 K CB -0.213 32.301 32.500 0.024 0.000 0.722 42 K HN 0.194 nan 8.250 nan 0.000 0.446 43 A N 0.542 123.443 122.820 0.135 0.000 1.968 43 A HA -0.029 4.291 4.320 0.000 0.000 0.217 43 A C 1.871 179.531 177.584 0.128 0.000 1.169 43 A CA 0.796 52.950 52.037 0.196 0.000 0.638 43 A CB -0.587 18.611 19.000 0.330 0.000 0.812 43 A HN 0.501 nan 8.150 nan 0.000 0.446 44 F N 0.792 120.651 119.950 -0.151 0.000 2.219 44 F HA 0.043 4.570 4.527 0.000 0.000 0.294 44 F C 2.123 177.746 175.800 -0.294 0.000 1.086 44 F CA 1.604 59.239 58.000 -0.607 0.000 1.330 44 F CB -0.205 38.524 39.000 -0.451 0.000 1.047 44 F HN 0.316 nan 8.300 nan 0.000 0.495 45 E N 0.330 120.444 120.200 -0.144 0.000 2.072 45 E HA -0.141 4.209 4.350 0.000 0.000 0.191 45 E C 2.339 178.825 176.600 -0.190 0.000 0.985 45 E CA 0.945 57.228 56.400 -0.195 0.000 0.801 45 E CB -0.459 29.217 29.700 -0.040 0.000 0.750 45 E HN 0.434 nan 8.360 nan 0.000 0.452 46 A N 1.576 124.328 122.820 -0.114 0.000 1.978 46 A HA -0.250 4.070 4.320 0.000 0.000 0.220 46 A C 1.916 179.428 177.584 -0.120 0.000 1.170 46 A CA 1.822 53.807 52.037 -0.085 0.000 0.636 46 A CB -0.259 18.720 19.000 -0.036 0.000 0.810 46 A HN 0.209 nan 8.150 nan 0.000 0.448 47 D N -1.131 119.156 120.400 -0.188 0.000 2.458 47 D HA -0.040 4.600 4.640 0.000 0.000 0.252 47 D C 0.781 176.914 176.300 -0.280 0.000 1.221 47 D CA 0.789 54.672 54.000 -0.196 0.000 0.985 47 D CB -0.239 40.453 40.800 -0.180 0.000 1.050 47 D HN 0.269 nan 8.370 nan 0.000 0.411 48 C N 4.378 123.381 119.300 -0.495 0.000 2.520 48 C HA 0.191 4.651 4.460 0.000 0.000 0.369 48 C C 0.424 175.136 174.990 -0.464 0.000 1.244 48 C CA -1.018 57.684 59.018 -0.526 0.000 1.677 48 C CB -1.942 25.302 27.740 -0.826 0.000 2.324 48 C HN 0.310 nan 8.230 nan 0.000 0.557 49 N N 5.915 124.459 118.700 -0.261 0.000 2.374 49 N HA 0.244 4.985 4.740 0.000 0.000 0.269 49 N C -0.156 175.259 175.510 -0.157 0.000 1.310 49 N CA 0.824 53.766 53.050 -0.179 0.000 0.877 49 N CB 0.087 38.506 38.487 -0.114 0.000 1.096 49 N HN 1.095 nan 8.380 nan 0.000 0.484 50 C N -0.156 119.068 119.300 -0.127 0.000 2.873 50 C HA 0.346 4.806 4.460 0.000 0.000 0.316 50 C C -1.143 173.832 174.990 -0.024 0.000 1.294 50 C CA -1.171 57.810 59.018 -0.061 0.000 1.222 50 C CB 0.473 28.194 27.740 -0.033 0.000 1.309 50 C HN 0.862 nan 8.230 nan 0.000 0.460 51 E N 0.884 121.090 120.200 0.010 0.000 2.101 51 E HA 0.536 4.886 4.350 0.000 0.000 0.260 51 E C -1.079 175.551 176.600 0.051 0.000 0.897 51 E CA -0.577 55.837 56.400 0.023 0.000 0.744 51 E CB 1.020 30.724 29.700 0.007 0.000 1.140 51 E HN 0.688 nan 8.360 nan 0.000 0.419 52 L N 4.924 126.206 121.223 0.099 0.000 2.369 52 L HA 0.221 4.561 4.340 0.000 0.000 0.279 52 L C -0.532 176.349 176.870 0.019 0.000 1.108 52 L CA 0.488 55.380 54.840 0.086 0.000 0.852 52 L CB 0.382 42.561 42.059 0.200 0.000 1.169 52 L HN 0.388 nan 8.230 nan 0.000 0.452 53 K N 5.792 126.175 120.400 -0.028 0.000 2.414 53 K HA 0.395 4.716 4.320 0.000 0.000 0.251 53 K C -1.153 175.430 176.600 -0.028 0.000 1.037 53 K CA -0.401 55.876 56.287 -0.018 0.000 0.980 53 K CB 0.426 32.920 32.500 -0.010 0.000 1.280 53 K HN 0.632 nan 8.250 nan 0.000 0.451 54 L N 4.808 126.024 121.223 -0.011 0.000 2.283 54 L HA 0.254 4.594 4.340 0.000 0.000 0.287 54 L C -0.572 176.310 176.870 0.019 0.000 1.073 54 L CA -0.794 54.047 54.840 0.002 0.000 0.822 54 L CB 1.191 43.272 42.059 0.036 0.000 1.186 54 L HN 0.263 nan 8.230 nan 0.000 0.436 55 V N 3.700 123.642 119.914 0.046 0.000 2.328 55 V HA 0.323 4.444 4.120 0.000 0.000 0.278 55 V C 0.679 176.774 176.094 0.001 0.000 1.021 55 V CA -0.689 61.631 62.300 0.034 0.000 0.838 55 V CB 1.324 33.194 31.823 0.078 0.000 0.999 55 V HN 0.820 nan 8.190 nan 0.000 0.447 56 A N 5.095 127.912 122.820 -0.006 0.000 2.797 56 A HA 0.396 4.716 4.320 0.000 0.000 0.296 56 A C 0.797 178.370 177.584 -0.019 0.000 1.580 56 A CA 0.008 52.050 52.037 0.009 0.000 1.277 56 A CB -0.176 18.837 19.000 0.023 0.000 1.101 56 A HN 0.753 nan 8.150 nan 0.000 0.562 57 L N 0.739 121.920 121.223 -0.070 0.000 2.286 57 L HA 0.317 4.657 4.340 0.000 0.000 0.203 57 L C 0.782 177.609 176.870 -0.071 0.000 1.068 57 L CA 1.590 56.339 54.840 -0.152 0.000 0.811 57 L CB -0.037 41.758 42.059 -0.440 0.000 0.989 57 L HN 0.629 nan 8.230 nan 0.000 0.467 58 E N -1.438 118.761 120.200 -0.001 0.000 2.454 58 E HA 0.235 4.585 4.350 0.000 0.000 0.279 58 E C -1.296 175.386 176.600 0.138 0.000 1.029 58 E CA -0.711 55.720 56.400 0.052 0.000 0.831 58 E CB 0.942 30.660 29.700 0.031 0.000 1.405 58 E HN -0.112 nan 8.360 nan 0.000 0.463 59 D N -0.233 120.244 120.400 0.128 0.000 2.354 59 D HA 0.182 4.822 4.640 0.000 0.000 0.247 59 D C 1.274 177.657 176.300 0.137 0.000 1.138 59 D CA 0.198 54.283 54.000 0.143 0.000 0.958 59 D CB 1.084 41.943 40.800 0.099 0.000 1.144 59 D HN 0.603 nan 8.370 nan 0.000 0.458 60 G N 0.283 109.146 108.800 0.105 0.000 2.719 60 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 60 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 60 G C 1.574 176.534 174.900 0.100 0.000 1.234 60 G CA 1.268 46.438 45.100 0.117 0.000 0.788 60 G HN 0.397 nan 8.290 nan 0.000 0.619 61 V N 0.575 120.523 119.914 0.058 0.000 2.427 61 V HA -0.154 3.967 4.120 0.000 0.000 0.248 61 V C 3.081 179.214 176.094 0.065 0.000 1.051 61 V CA 2.220 64.548 62.300 0.048 0.000 1.048 61 V CB -0.534 31.297 31.823 0.015 0.000 0.666 61 V HN 0.383 nan 8.190 nan 0.000 0.456 62 S N -0.099 115.641 115.700 0.067 0.000 2.419 62 S HA -0.085 4.385 4.470 0.000 0.000 0.233 62 S C 1.898 176.549 174.600 0.085 0.000 1.016 62 S CA 1.208 59.448 58.200 0.067 0.000 0.974 62 S CB -0.350 62.885 63.200 0.058 0.000 0.786 62 S HN 0.462 nan 8.310 nan 0.000 0.492 63 L N 0.941 122.232 121.223 0.113 0.000 2.013 63 L HA -0.158 4.182 4.340 0.000 0.000 0.212 63 L C 2.406 179.384 176.870 0.180 0.000 1.073 63 L CA 1.293 56.223 54.840 0.149 0.000 0.753 63 L CB -0.476 41.699 42.059 0.194 0.000 0.890 63 L HN 0.339 nan 8.230 nan 0.000 0.432 64 L N 0.578 121.902 121.223 0.169 0.000 2.017 64 L HA -0.255 4.085 4.340 0.000 0.000 0.208 64 L C 2.409 179.364 176.870 0.141 0.000 1.073 64 L CA 2.281 57.233 54.840 0.187 0.000 0.745 64 L CB -0.464 41.683 42.059 0.147 0.000 0.894 64 L HN 0.547 nan 8.230 nan 0.000 0.432 65 N N -0.165 118.595 118.700 0.101 0.000 2.223 65 N HA -0.296 4.444 4.740 0.000 0.000 0.185 65 N C 1.882 177.437 175.510 0.074 0.000 1.016 65 N CA 1.509 54.605 53.050 0.076 0.000 0.863 65 N CB -0.431 38.090 38.487 0.057 0.000 0.983 65 N HN 0.217 nan 8.380 nan 0.000 0.429 66 R N -0.482 120.066 120.500 0.080 0.000 2.073 66 R HA 0.036 4.376 4.340 0.000 0.000 0.229 66 R C 1.968 178.329 176.300 0.102 0.000 1.120 66 R CA 0.830 56.972 56.100 0.071 0.000 0.967 66 R CB -0.361 29.965 30.300 0.042 0.000 0.862 66 R HN 0.323 nan 8.270 nan 0.000 0.436 67 L N 1.147 122.456 121.223 0.142 0.000 2.083 67 L HA -0.051 4.289 4.340 0.000 0.000 0.209 67 L C 0.744 177.650 176.870 0.059 0.000 1.083 67 L CA 1.432 56.351 54.840 0.130 0.000 0.752 67 L CB -0.259 41.887 42.059 0.145 0.000 0.899 67 L HN 0.097 nan 8.230 nan 0.000 0.433 71 G N 3.252 112.049 108.800 -0.005 0.000 2.582 71 G HA2 -0.426 3.534 3.960 0.000 0.000 0.288 71 G HA3 -0.426 3.534 3.960 0.000 0.000 0.288 71 G C 0.529 175.400 174.900 -0.047 0.000 1.247 71 G CA 0.839 45.922 45.100 -0.028 0.000 0.972 71 G HN 0.217 nan 8.290 nan 0.000 0.557 72 K N 0.732 121.106 120.400 -0.044 0.000 2.525 72 K HA 0.121 4.441 4.320 0.000 0.000 0.192 72 K C 1.577 178.153 176.600 -0.040 0.000 1.029 72 K CA 1.206 57.462 56.287 -0.052 0.000 1.029 72 K CB -0.076 32.398 32.500 -0.044 0.000 0.814 72 K HN 0.487 nan 8.250 nan 0.000 0.503 73 N N 1.338 120.024 118.700 -0.024 0.000 2.467 73 N HA -0.059 4.681 4.740 0.000 0.000 0.184 73 N C 0.092 175.598 175.510 -0.006 0.000 1.106 73 N CA -0.268 52.775 53.050 -0.011 0.000 0.892 73 N CB 0.348 38.836 38.487 0.001 0.000 0.969 73 N HN 0.102 nan 8.380 nan 0.000 0.454 74 S N 1.333 117.023 115.700 -0.017 0.000 2.563 74 S HA -0.039 4.431 4.470 0.000 0.000 0.284 74 S C 1.128 175.694 174.600 -0.057 0.000 1.331 74 S CA -0.084 58.108 58.200 -0.013 0.000 1.047 74 S CB 0.568 63.732 63.200 -0.060 0.000 0.859 74 S HN 0.312 nan 8.310 nan 0.000 0.514 75 K N 2.594 122.972 120.400 -0.037 0.000 2.374 75 K HA 0.397 4.717 4.320 0.000 0.000 0.196 75 K C 0.425 176.893 176.600 -0.219 0.000 1.023 75 K CA -0.157 56.088 56.287 -0.070 0.000 1.103 75 K CB 0.170 32.683 32.500 0.022 0.000 0.848 75 K HN 0.461 nan 8.250 nan 0.000 0.528 76 A N 1.549 124.073 122.820 -0.494 0.000 2.354 76 A HA 0.157 4.477 4.320 0.000 0.000 0.269 76 A C -0.031 177.322 177.584 -0.385 0.000 1.109 76 A CA -0.548 51.050 52.037 -0.732 0.000 0.800 76 A CB 0.465 18.563 19.000 -1.503 0.000 1.045 76 A HN 0.221 nan 8.150 nan 0.000 0.489 77 D N 0.299 120.519 120.400 -0.300 0.000 2.379 77 D HA 0.182 4.822 4.640 0.000 0.000 0.218 77 D C -0.144 176.065 176.300 -0.152 0.000 1.006 77 D CA 1.122 55.009 54.000 -0.188 0.000 0.893 77 D CB 0.682 41.387 40.800 -0.157 0.000 1.019 77 D HN 0.258 nan 8.370 nan 0.000 0.503 78 V N 1.183 120.982 119.914 -0.191 0.000 2.888 78 V HA 0.301 4.421 4.120 0.000 0.000 0.309 78 V C -0.456 175.610 176.094 -0.048 0.000 1.114 78 V CA -0.861 61.387 62.300 -0.087 0.000 0.940 78 V CB 3.112 34.839 31.823 -0.160 0.000 1.021 78 V HN -0.274 nan 8.190 nan 0.000 0.426 79 V N 5.104 125.100 119.914 0.136 0.000 2.334 79 V HA 0.466 4.586 4.120 0.000 0.000 0.281 79 V C -0.344 175.837 176.094 0.145 0.000 1.016 79 V CA -0.340 62.082 62.300 0.203 0.000 0.832 79 V CB 1.444 33.513 31.823 0.410 0.000 0.999 79 V HN 0.693 nan 8.190 nan 0.000 0.439 80 L N 4.924 126.165 121.223 0.029 0.000 2.287 80 L HA 0.848 5.188 4.340 0.000 0.000 0.287 80 L C 0.775 177.614 176.870 -0.052 0.000 1.022 80 L CA 0.597 55.391 54.840 -0.077 0.000 0.814 80 L CB 1.256 43.091 42.059 -0.373 0.000 1.217 80 L HN 0.820 nan 8.230 nan 0.000 0.420 81 G N 3.966 112.899 108.800 0.222 0.000 2.234 81 G HA2 -0.125 3.835 3.960 0.000 0.000 0.153 81 G HA3 -0.125 3.835 3.960 0.000 0.000 0.153 81 G C -0.224 174.869 174.900 0.322 0.000 1.013 81 G CA -0.280 45.057 45.100 0.396 0.000 0.712 81 G HN 0.492 nan 8.290 nan 0.000 0.491 82 L N 0.602 121.937 121.223 0.188 0.000 2.567 82 L HA 0.752 5.092 4.340 0.000 0.000 0.238 82 L C 0.612 177.505 176.870 0.038 0.000 1.168 82 L CA -0.256 54.631 54.840 0.079 0.000 0.817 82 L CB 0.658 42.692 42.059 -0.042 0.000 1.409 82 L HN 0.431 nan 8.230 nan 0.000 0.502 83 D N -2.042 118.355 120.400 -0.004 0.000 2.752 83 D HA 0.072 4.713 4.640 0.000 0.000 0.313 83 D C 0.275 176.601 176.300 0.042 0.000 1.225 83 D CA -0.649 53.361 54.000 0.016 0.000 0.976 83 D CB 0.095 40.937 40.800 0.070 0.000 1.443 83 D HN 0.460 nan 8.370 nan 0.000 0.515 84 N N 0.414 119.196 118.700 0.137 0.000 2.192 84 N HA -0.226 4.514 4.740 0.000 0.000 0.188 84 N C 0.438 176.035 175.510 0.143 0.000 1.013 84 N CA 1.124 54.296 53.050 0.204 0.000 0.863 84 N CB -0.701 37.950 38.487 0.273 0.000 0.990 84 N HN 0.372 nan 8.380 nan 0.000 0.430 85 N N 0.290 119.086 118.700 0.161 0.000 2.494 85 N HA 0.067 4.807 4.740 0.000 0.000 0.182 85 N C 1.209 176.754 175.510 0.058 0.000 1.076 85 N CA 0.334 53.477 53.050 0.156 0.000 0.908 85 N CB 0.215 38.807 38.487 0.175 0.000 0.967 85 N HN 0.406 nan 8.380 nan 0.000 0.449 86 L N 0.060 121.276 121.223 -0.012 0.000 2.766 86 L HA 0.242 4.582 4.340 0.000 0.000 0.242 86 L C 1.793 178.551 176.870 -0.187 0.000 1.136 86 L CA -0.038 54.758 54.840 -0.073 0.000 0.933 86 L CB 0.123 42.139 42.059 -0.072 0.000 1.241 86 L HN -0.029 nan 8.230 nan 0.000 0.522 87 L N 0.221 121.303 121.223 -0.236 0.000 1.978 87 L HA -0.301 4.039 4.340 0.000 0.000 0.218 87 L C 2.102 178.879 176.870 -0.154 0.000 1.075 87 L CA 2.007 56.619 54.840 -0.380 0.000 0.767 87 L CB -0.519 41.421 42.059 -0.197 0.000 0.890 87 L HN 0.320 nan 8.230 nan 0.000 0.434 88 D N -0.345 120.026 120.400 -0.048 0.000 2.092 88 D HA -0.200 4.441 4.640 0.000 0.000 0.193 88 D C 2.147 178.465 176.300 0.030 0.000 0.994 88 D CA 1.529 55.536 54.000 0.012 0.000 0.828 88 D CB 0.045 40.848 40.800 0.006 0.000 0.963 88 D HN 0.309 nan 8.370 nan 0.000 0.450 89 A N 0.361 123.184 122.820 0.005 0.000 1.908 89 A HA -0.069 4.251 4.320 0.000 0.000 0.218 89 A C 2.313 179.949 177.584 0.087 0.000 1.181 89 A CA 2.387 54.443 52.037 0.032 0.000 0.627 89 A CB -1.091 17.918 19.000 0.014 0.000 0.818 89 A HN 0.337 nan 8.150 nan 0.000 0.445 90 A N 0.147 123.001 122.820 0.057 0.000 1.855 90 A HA -0.084 4.236 4.320 0.000 0.000 0.215 90 A C 2.579 180.426 177.584 0.439 0.000 1.191 90 A CA 2.490 54.658 52.037 0.218 0.000 0.613 90 A CB -1.114 17.785 19.000 -0.168 0.000 0.829 90 A HN 1.064 nan 8.150 nan 0.000 0.442 91 S N -0.056 115.882 115.700 0.396 0.000 2.368 91 S HA -0.128 4.343 4.470 0.000 0.000 0.225 91 S C 2.099 176.838 174.600 0.232 0.000 1.030 91 S CA 2.117 60.546 58.200 0.382 0.000 0.999 91 S CB -0.757 62.636 63.200 0.322 0.000 0.844 91 S HN 0.789 nan 8.310 nan 0.000 0.459 92 K N 0.696 121.195 120.400 0.164 0.000 2.360 92 K HA -0.008 4.312 4.320 0.000 0.000 0.201 92 K C 2.143 178.808 176.600 0.109 0.000 1.046 92 K CA 1.792 58.143 56.287 0.108 0.000 0.940 92 K CB -1.902 30.642 32.500 0.073 0.000 0.748 92 K HN 0.561 nan 8.250 nan 0.000 0.465 93 T N -1.412 113.235 114.554 0.154 0.000 2.904 93 T HA 0.214 4.564 4.350 0.000 0.000 0.267 93 T C 1.715 176.471 174.700 0.093 0.000 1.059 93 T CA 1.986 64.162 62.100 0.125 0.000 1.137 93 T CB -0.471 68.498 68.868 0.168 0.000 0.879 93 T HN 1.188 nan 8.240 nan 0.000 0.467 94 G N 0.363 109.241 108.800 0.130 0.000 2.179 94 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 94 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 94 G C 0.707 175.615 174.900 0.013 0.000 0.977 94 G CA 0.533 45.679 45.100 0.076 0.000 0.641 94 G HN 0.485 nan 8.290 nan 0.000 0.533 95 L N -0.397 120.794 121.223 -0.053 0.000 2.478 95 L HA 0.446 4.786 4.340 0.000 0.000 0.223 95 L C 0.949 177.527 176.870 -0.486 0.000 1.140 95 L CA 0.824 55.479 54.840 -0.307 0.000 0.842 95 L CB -0.370 41.404 42.059 -0.476 0.000 0.953 95 L HN 0.296 nan 8.230 nan 0.000 0.452 96 F N -1.006 118.963 119.950 0.033 0.000 2.458 96 F HA 0.651 5.178 4.527 0.000 0.000 0.330 96 F C 0.614 176.368 175.800 -0.076 0.000 1.082 96 F CA -0.917 57.068 58.000 -0.024 0.000 0.995 96 F CB 0.877 39.847 39.000 -0.049 0.000 1.170 96 F HN -0.223 nan 8.300 nan 0.000 0.478 97 A N 2.002 124.877 122.820 0.092 0.000 2.282 97 A HA 0.635 4.955 4.320 0.000 0.000 0.324 97 A C -0.558 177.010 177.584 -0.026 0.000 1.119 97 A CA -1.001 51.046 52.037 0.016 0.000 0.880 97 A CB 0.778 19.780 19.000 0.004 0.000 1.294 97 A HN 0.758 nan 8.150 nan 0.000 0.493 98 K N 0.542 120.921 120.400 -0.035 0.000 2.382 98 K HA 0.135 4.455 4.320 0.000 0.000 0.275 98 K C 1.279 177.858 176.600 -0.034 0.000 1.009 98 K CA 0.537 56.793 56.287 -0.052 0.000 0.970 98 K CB 0.734 33.215 32.500 -0.032 0.000 0.934 98 K HN 0.783 nan 8.250 nan 0.000 0.479 99 S N 1.829 117.504 115.700 -0.041 0.000 2.387 99 S HA -0.042 4.428 4.470 0.000 0.000 0.226 99 S C 1.431 176.032 174.600 0.003 0.000 1.026 99 S CA 0.523 58.715 58.200 -0.014 0.000 0.972 99 S CB -0.388 62.806 63.200 -0.011 0.000 0.814 99 S HN 0.966 nan 8.310 nan 0.000 0.477 100 G N 0.473 109.274 108.800 0.002 0.000 2.198 100 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 100 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 100 G C -0.127 174.780 174.900 0.011 0.000 1.042 100 G CA 0.141 45.245 45.100 0.008 0.000 0.791 100 G HN 0.810 nan 8.290 nan 0.000 0.502 101 V N 0.357 120.278 119.914 0.011 0.000 2.459 101 V HA 0.782 4.902 4.120 0.000 0.000 0.295 101 V C 0.846 176.950 176.094 0.016 0.000 1.029 101 V CA -0.542 61.763 62.300 0.008 0.000 0.874 101 V CB 1.639 33.460 31.823 -0.004 0.000 0.985 101 V HN 1.166 nan 8.190 nan 0.000 0.438 102 A N 3.686 126.512 122.820 0.011 0.000 2.492 102 A HA 0.565 4.885 4.320 0.000 0.000 0.254 102 A C 1.507 179.106 177.584 0.025 0.000 1.091 102 A CA 0.432 52.479 52.037 0.016 0.000 0.768 102 A CB 0.453 19.459 19.000 0.009 0.000 1.028 102 A HN 1.366 nan 8.150 nan 0.000 0.498 103 A N 2.669 125.515 122.820 0.044 0.000 1.908 103 A HA -0.188 4.132 4.320 0.000 0.000 0.218 103 A C 1.537 179.149 177.584 0.047 0.000 1.181 103 A CA 2.064 54.145 52.037 0.072 0.000 0.627 103 A CB -0.874 18.177 19.000 0.085 0.000 0.818 103 A HN 0.996 nan 8.150 nan 0.000 0.445 104 D N -0.037 120.379 120.400 0.028 0.000 2.389 104 D HA 0.064 4.704 4.640 0.000 0.000 0.221 104 D C 1.296 177.597 176.300 0.002 0.000 0.974 104 D CA 1.051 55.060 54.000 0.015 0.000 0.923 104 D CB -0.194 40.612 40.800 0.009 0.000 0.892 104 D HN 0.390 nan 8.370 nan 0.000 0.518 105 A N -0.081 122.736 122.820 -0.005 0.000 2.238 105 A HA 0.316 4.636 4.320 0.000 0.000 0.208 105 A C 0.627 178.187 177.584 -0.040 0.000 1.177 105 A CA -0.072 51.950 52.037 -0.025 0.000 0.804 105 A CB 0.293 19.272 19.000 -0.036 0.000 0.823 105 A HN 0.186 nan 8.150 nan 0.000 0.482 106 V N 0.568 120.464 119.914 -0.031 0.000 2.680 106 V HA 0.420 4.540 4.120 0.000 0.000 0.309 106 V C -1.048 175.027 176.094 -0.031 0.000 1.052 106 V CA -0.832 61.434 62.300 -0.056 0.000 0.908 106 V CB 1.895 33.650 31.823 -0.113 0.000 1.001 106 V HN 0.444 nan 8.190 nan 0.000 0.431 107 N N 3.320 121.994 118.700 -0.043 0.000 2.576 107 N HA 0.603 5.343 4.740 0.000 0.000 0.269 107 N C -1.558 173.900 175.510 -0.086 0.000 1.058 107 N CA -0.114 52.914 53.050 -0.037 0.000 0.860 107 N CB 1.626 40.104 38.487 -0.016 0.000 1.249 107 N HN 0.355 nan 8.380 nan 0.000 0.525 108 V N 3.836 123.672 119.914 -0.131 0.000 2.876 108 V HA 0.614 4.734 4.120 0.000 0.000 0.312 108 V C -2.134 173.786 176.094 -0.289 0.000 1.085 108 V CA -1.869 60.249 62.300 -0.304 0.000 0.945 108 V CB 2.237 33.914 31.823 -0.243 0.000 1.017 108 V HN 0.554 nan 8.190 nan 0.000 0.428 109 P HA 0.276 nan 4.420 nan 0.000 0.263 109 P C 0.806 178.020 177.300 -0.143 0.000 1.195 109 P CA 1.425 64.352 63.100 -0.288 0.000 0.762 109 P CB 0.489 31.983 31.700 -0.344 0.000 0.799 110 G N 2.367 111.120 108.800 -0.078 0.000 2.176 110 G HA2 0.039 3.999 3.960 0.000 0.000 0.253 110 G HA3 0.039 3.999 3.960 0.000 0.000 0.253 110 G C 0.571 175.467 174.900 -0.007 0.000 0.979 110 G CA 0.141 45.218 45.100 -0.038 0.000 0.641 110 G HN 1.023 nan 8.290 nan 0.000 0.530 111 G N -1.614 107.189 108.800 0.005 0.000 2.782 111 G HA2 0.142 4.102 3.960 0.000 0.000 0.228 111 G HA3 0.142 4.102 3.960 0.000 0.000 0.228 111 G C -0.309 174.706 174.900 0.191 0.000 1.372 111 G CA 0.464 45.600 45.100 0.059 0.000 0.862 111 G HN 1.865 nan 8.290 nan 0.000 0.547 112 W N 0.478 121.746 121.300 -0.052 0.000 3.651 112 W HA 0.555 5.215 4.660 0.000 0.000 0.322 112 W C -0.544 175.964 176.519 -0.020 0.000 1.132 112 W CA 0.011 57.334 57.345 -0.037 0.000 1.277 112 W CB 0.824 30.258 29.460 -0.043 0.000 1.249 112 W HN 1.754 nan 8.180 nan 0.000 0.448 113 N N 3.730 122.192 118.700 -0.397 0.000 2.617 113 N HA 0.376 5.116 4.740 0.000 0.000 0.263 113 N C -1.690 173.587 175.510 -0.388 0.000 1.074 113 N CA -0.446 52.457 53.050 -0.245 0.000 0.841 113 N CB 1.661 40.060 38.487 -0.147 0.000 1.221 113 N HN 0.405 nan 8.380 nan 0.000 0.529 114 N N 0.169 118.717 118.700 -0.254 0.000 2.493 114 N HA 0.305 5.045 4.740 0.000 0.000 0.279 114 N C 0.166 175.695 175.510 0.031 0.000 1.082 114 N CA 0.523 53.485 53.050 -0.147 0.000 0.963 114 N CB 1.680 40.031 38.487 -0.227 0.000 1.627 114 N HN 0.490 nan 8.380 nan 0.000 0.499 115 D N 0.822 121.212 120.400 -0.015 0.000 2.317 115 D HA -0.036 4.604 4.640 0.000 0.000 0.211 115 D C 1.151 177.414 176.300 -0.063 0.000 0.966 115 D CA 1.786 55.775 54.000 -0.018 0.000 0.876 115 D CB 0.165 40.946 40.800 -0.031 0.000 0.927 115 D HN 0.597 nan 8.370 nan 0.000 0.519 116 T N -0.867 113.596 114.554 -0.152 0.000 3.053 116 T HA 0.292 4.642 4.350 0.000 0.000 0.236 116 T C 0.076 174.489 174.700 -0.478 0.000 0.996 116 T CA -0.093 61.758 62.100 -0.414 0.000 1.185 116 T CB 0.043 68.434 68.868 -0.795 0.000 0.892 116 T HN 0.328 nan 8.240 nan 0.000 0.432 117 F N 2.554 122.574 119.950 0.117 0.000 2.411 117 F HA 0.512 5.039 4.527 0.000 0.000 0.355 117 F C -0.123 175.846 175.800 0.283 0.000 1.117 117 F CA -1.354 56.742 58.000 0.159 0.000 1.139 117 F CB 0.490 39.596 39.000 0.177 0.000 1.120 117 F HN -0.185 nan 8.300 nan 0.000 0.493 118 V N 5.507 125.550 119.914 0.215 0.000 2.370 118 V HA 0.351 4.471 4.120 0.000 0.000 0.279 118 V C -2.188 173.801 176.094 -0.175 0.000 1.029 118 V CA -2.122 60.185 62.300 0.012 0.000 0.870 118 V CB 1.306 33.113 31.823 -0.026 0.000 0.984 118 V HN 0.503 nan 8.190 nan 0.000 0.451 119 P HA 0.272 nan 4.420 nan 0.000 0.274 119 P C -0.132 177.013 177.300 -0.258 0.000 1.231 119 P CA -0.107 62.620 63.100 -0.622 0.000 0.790 119 P CB 0.423 31.509 31.700 -1.023 0.000 0.951 120 F N -0.554 119.269 119.950 -0.211 0.000 2.880 120 F HA 0.437 4.964 4.527 0.000 0.000 0.346 120 F C -0.620 175.188 175.800 0.013 0.000 1.054 120 F CA -0.401 57.542 58.000 -0.095 0.000 1.151 120 F CB 0.157 39.133 39.000 -0.040 0.000 1.066 120 F HN 0.200 nan 8.300 nan 0.000 0.566 121 D N 0.015 120.244 120.400 -0.285 0.000 2.807 121 D HA 0.337 4.977 4.640 0.000 0.000 0.279 121 D C -1.283 174.910 176.300 -0.179 0.000 1.247 121 D CA -0.721 53.191 54.000 -0.147 0.000 0.749 121 D CB 1.213 41.981 40.800 -0.053 0.000 1.264 121 D HN 0.198 nan 8.370 nan 0.000 0.421 122 Y N -1.805 118.371 120.300 -0.207 0.000 2.625 122 Y HA 0.888 5.438 4.550 0.000 0.000 0.338 122 Y C -0.395 175.379 175.900 -0.209 0.000 1.123 122 Y CA -0.624 57.325 58.100 -0.251 0.000 1.046 122 Y CB 1.581 39.893 38.460 -0.246 0.000 1.299 122 Y HN 0.888 nan 8.280 nan 0.000 0.464 123 G N 0.094 108.724 108.800 -0.282 0.000 2.554 123 G HA2 0.509 4.469 3.960 0.000 0.000 0.306 123 G HA3 0.509 4.469 3.960 0.000 0.000 0.306 123 G C -2.725 171.758 174.900 -0.695 0.000 1.320 123 G CA -1.161 43.725 45.100 -0.357 0.000 0.800 123 G HN 0.619 nan 8.290 nan 0.000 0.481 124 Y N -0.478 119.804 120.300 -0.030 0.000 2.373 124 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 124 Y C -0.415 175.289 175.900 -0.327 0.000 0.979 124 Y CA -0.838 57.131 58.100 -0.218 0.000 1.080 124 Y CB 1.766 40.158 38.460 -0.114 0.000 1.190 124 Y HN 0.387 nan 8.280 nan 0.000 0.446 125 F N 2.324 122.156 119.950 -0.196 0.000 2.518 125 F HA 0.506 5.033 4.527 0.000 0.000 0.359 125 F C 0.612 176.211 175.800 -0.335 0.000 1.118 125 F CA -0.175 57.538 58.000 -0.478 0.000 1.287 125 F CB 0.323 39.014 39.000 -0.515 0.000 1.132 125 F HN 0.541 nan 8.300 nan 0.000 0.587 126 A N 2.609 125.400 122.820 -0.049 0.000 2.608 126 A HA 0.687 5.007 4.320 0.000 0.000 0.292 126 A C -1.728 175.858 177.584 0.003 0.000 1.066 126 A CA -0.832 51.250 52.037 0.075 0.000 0.676 126 A CB 0.510 19.569 19.000 0.098 0.000 1.277 126 A HN 0.415 nan 8.150 nan 0.000 0.413 127 F N 1.028 121.049 119.950 0.117 0.000 2.420 127 F HA 0.480 5.007 4.527 0.000 0.000 0.352 127 F C 0.548 176.389 175.800 0.068 0.000 1.108 127 F CA 0.050 58.108 58.000 0.097 0.000 1.162 127 F CB 1.606 40.678 39.000 0.120 0.000 1.118 127 F HN 0.297 nan 8.300 nan 0.000 0.510 128 V N 4.964 124.951 119.914 0.122 0.000 2.539 128 V HA 0.421 4.541 4.120 0.000 0.000 0.292 128 V C -0.579 175.459 176.094 -0.093 0.000 1.045 128 V CA -0.640 61.654 62.300 -0.009 0.000 0.945 128 V CB 1.304 33.069 31.823 -0.097 0.000 0.993 128 V HN 0.668 nan 8.190 nan 0.000 0.464 129 Y N 0.640 120.959 120.300 0.033 0.000 2.677 129 Y HA 0.694 5.244 4.550 0.000 0.000 0.334 129 Y C -0.938 175.220 175.900 0.431 0.000 1.154 129 Y CA -1.771 56.481 58.100 0.253 0.000 1.070 129 Y CB 1.332 39.864 38.460 0.120 0.000 1.294 129 Y HN 0.471 nan 8.280 nan 0.000 0.475 130 D N 1.196 121.864 120.400 0.447 0.000 2.412 130 D HA 0.245 4.885 4.640 0.000 0.000 0.224 130 D C 0.045 176.397 176.300 0.087 0.000 1.093 130 D CA -0.312 53.707 54.000 0.032 0.000 0.850 130 D CB 1.477 42.248 40.800 -0.050 0.000 1.046 130 D HN 0.739 nan 8.370 nan 0.000 0.507 131 K N 2.179 122.539 120.400 -0.067 0.000 2.281 131 K HA -0.103 4.217 4.320 0.000 0.000 0.203 131 K C 1.117 177.745 176.600 0.047 0.000 1.046 131 K CA 0.731 57.080 56.287 0.104 0.000 0.938 131 K CB 0.290 32.798 32.500 0.014 0.000 0.737 131 K HN 0.330 nan 8.250 nan 0.000 0.458 132 N N 0.687 119.354 118.700 -0.055 0.000 2.457 132 N HA -0.058 4.682 4.740 0.000 0.000 0.180 132 N C 0.984 176.491 175.510 -0.006 0.000 1.050 132 N CA 0.979 54.000 53.050 -0.048 0.000 0.906 132 N CB 0.294 38.715 38.487 -0.109 0.000 0.968 132 N HN 0.240 nan 8.380 nan 0.000 0.445 133 K N -0.402 120.014 120.400 0.026 0.000 2.399 133 K HA 0.255 4.575 4.320 0.000 0.000 0.196 133 K C 0.195 176.863 176.600 0.113 0.000 1.103 133 K CA 0.025 56.347 56.287 0.057 0.000 0.986 133 K CB 1.326 33.853 32.500 0.045 0.000 0.952 133 K HN -0.022 nan 8.250 nan 0.000 0.541 134 L N 2.974 124.296 121.223 0.166 0.000 2.345 134 L HA 0.231 4.571 4.340 0.000 0.000 0.274 134 L C 0.823 177.764 176.870 0.118 0.000 0.999 134 L CA -0.426 54.504 54.840 0.150 0.000 0.849 134 L CB 0.803 42.937 42.059 0.125 0.000 1.220 134 L HN 0.006 nan 8.230 nan 0.000 0.422 135 K N 2.580 123.038 120.400 0.098 0.000 2.044 135 K HA 0.024 4.344 4.320 0.000 0.000 0.204 135 K C 0.006 176.641 176.600 0.059 0.000 1.049 135 K CA 0.991 57.327 56.287 0.081 0.000 0.945 135 K CB -0.030 32.514 32.500 0.072 0.000 0.724 135 K HN 0.468 nan 8.250 nan 0.000 0.440 136 N N 3.122 121.866 118.700 0.073 0.000 3.012 136 N HA 0.268 5.008 4.740 0.000 0.000 0.270 136 N C -2.553 172.971 175.510 0.023 0.000 1.469 136 N CA -1.140 51.952 53.050 0.069 0.000 0.928 136 N CB 1.390 39.951 38.487 0.123 0.000 1.219 136 N HN 0.242 nan 8.380 nan 0.000 0.492 137 P HA 0.158 nan 4.420 nan 0.000 0.270 137 P C -2.519 174.510 177.300 -0.452 0.000 1.223 137 P CA -0.751 61.971 63.100 -0.629 0.000 0.785 137 P CB 0.113 31.148 31.700 -1.110 0.000 0.923 138 P HA 0.080 nan 4.420 nan 0.000 0.269 138 P C -0.056 177.184 177.300 -0.100 0.000 1.215 138 P CA 0.270 63.105 63.100 -0.441 0.000 0.780 138 P CB 0.679 31.945 31.700 -0.723 0.000 0.898 139 Q N -0.146 119.586 119.800 -0.114 0.000 2.159 139 Q HA 0.206 4.546 4.340 0.000 0.000 0.217 139 Q C 0.014 175.971 176.000 -0.072 0.000 0.818 139 Q CA -0.120 55.721 55.803 0.063 0.000 1.008 139 Q CB 0.507 29.277 28.738 0.053 0.000 1.148 139 Q HN 0.619 nan 8.270 nan 0.000 0.491 140 S N -1.898 113.353 115.700 -0.749 0.000 2.565 140 S HA 0.253 4.723 4.470 0.000 0.000 0.274 140 S C 0.047 173.698 174.600 -1.582 0.000 1.144 140 S CA -0.834 56.813 58.200 -0.922 0.000 0.849 140 S CB 0.642 63.617 63.200 -0.374 0.000 1.103 140 S HN 0.165 nan 8.310 nan 0.000 0.455 141 L N 1.428 121.915 121.223 -1.226 0.000 2.083 141 L HA -0.058 4.282 4.340 0.000 0.000 0.209 141 L C 2.604 179.140 176.870 -0.558 0.000 1.083 141 L CA 1.929 56.226 54.840 -0.905 0.000 0.752 141 L CB -0.386 41.208 42.059 -0.774 0.000 0.899 141 L HN 1.019 nan 8.230 nan 0.000 0.433 142 K N 0.148 120.288 120.400 -0.433 0.000 2.057 142 K HA -0.291 4.029 4.320 0.000 0.000 0.207 142 K C 1.994 178.485 176.600 -0.181 0.000 1.049 142 K CA 2.003 58.155 56.287 -0.226 0.000 0.931 142 K CB -0.107 32.236 32.500 -0.263 0.000 0.714 142 K HN 0.389 nan 8.250 nan 0.000 0.440 143 E N 0.818 120.865 120.200 -0.255 0.000 2.047 143 E HA -0.210 4.140 4.350 0.000 0.000 0.191 143 E C 2.177 178.763 176.600 -0.023 0.000 0.987 143 E CA 1.040 57.366 56.400 -0.123 0.000 0.799 143 E CB -0.197 29.434 29.700 -0.115 0.000 0.752 143 E HN 0.429 nan 8.360 nan 0.000 0.449 144 L N 0.563 121.663 121.223 -0.204 0.000 2.043 144 L HA -0.189 4.151 4.340 0.000 0.000 0.212 144 L C 2.211 179.054 176.870 -0.046 0.000 1.075 144 L CA 1.311 56.082 54.840 -0.116 0.000 0.752 144 L CB -0.115 41.660 42.059 -0.475 0.000 0.891 144 L HN 0.115 nan 8.230 nan 0.000 0.432 145 V N -0.243 119.580 119.914 -0.153 0.000 2.407 145 V HA -0.178 3.942 4.120 0.000 0.000 0.245 145 V C 2.138 178.175 176.094 -0.095 0.000 1.041 145 V CA 1.971 64.180 62.300 -0.153 0.000 1.040 145 V CB -0.295 31.385 31.823 -0.238 0.000 0.671 145 V HN 0.481 nan 8.190 nan 0.000 0.455 146 E N -0.460 119.702 120.200 -0.063 0.000 2.364 146 E HA 0.099 4.449 4.350 0.000 0.000 0.196 146 E C 1.177 177.734 176.600 -0.072 0.000 0.990 146 E CA 0.074 56.439 56.400 -0.058 0.000 0.886 146 E CB 0.336 30.016 29.700 -0.034 0.000 0.866 146 E HN 0.410 nan 8.360 nan 0.000 0.493 147 S N 0.899 116.560 115.700 -0.065 0.000 2.559 147 S HA -0.100 4.370 4.470 0.000 0.000 0.282 147 S C 0.285 174.742 174.600 -0.238 0.000 1.336 147 S CA 0.033 58.141 58.200 -0.154 0.000 1.037 147 S CB 0.479 63.551 63.200 -0.214 0.000 0.853 147 S HN 0.052 nan 8.310 nan 0.000 0.523 148 D N 1.029 121.270 120.400 -0.264 0.000 2.348 148 D HA 0.074 4.714 4.640 0.000 0.000 0.211 148 D C 0.403 176.489 176.300 -0.357 0.000 0.998 148 D CA 0.336 54.190 54.000 -0.243 0.000 0.873 148 D CB 0.079 40.773 40.800 -0.177 0.000 0.925 148 D HN 0.465 nan 8.370 nan 0.000 0.524 149 Q N 0.993 120.426 119.800 -0.612 0.000 2.361 149 Q HA 0.072 4.412 4.340 0.000 0.000 0.276 149 Q C 0.085 175.656 176.000 -0.715 0.000 1.022 149 Q CA 0.439 55.727 55.803 -0.860 0.000 0.898 149 Q CB 0.466 28.144 28.738 -1.766 0.000 1.246 149 Q HN 0.199 nan 8.270 nan 0.000 0.410 150 N N 2.271 120.687 118.700 -0.474 0.000 3.331 150 N HA 0.062 4.803 4.740 0.000 0.000 0.303 150 N C -0.731 174.720 175.510 -0.098 0.000 1.326 150 N CA 0.024 52.937 53.050 -0.229 0.000 1.207 150 N CB 0.285 38.698 38.487 -0.122 0.000 1.477 150 N HN 0.320 nan 8.380 nan 0.000 0.541 151 W N 1.404 122.694 121.300 -0.017 0.000 2.190 151 W HA 0.208 4.868 4.660 0.000 0.000 0.330 151 W C 0.864 177.398 176.519 0.025 0.000 1.299 151 W CA -0.418 56.926 57.345 -0.002 0.000 1.215 151 W CB 0.480 29.920 29.460 -0.033 0.000 1.147 151 W HN -0.064 nan 8.180 nan 0.000 0.563 152 R N 2.123 122.798 120.500 0.292 0.000 2.265 152 R HA 0.542 4.882 4.340 0.000 0.000 0.319 152 R C -0.630 175.811 176.300 0.234 0.000 1.006 152 R CA -0.869 55.359 56.100 0.215 0.000 0.880 152 R CB 1.080 31.486 30.300 0.177 0.000 1.077 152 R HN 0.141 nan 8.270 nan 0.000 0.454 153 V N 4.780 124.834 119.914 0.233 0.000 2.823 153 V HA 0.569 4.689 4.120 0.000 0.000 0.312 153 V C 0.069 176.350 176.094 0.312 0.000 1.072 153 V CA -0.803 61.669 62.300 0.287 0.000 0.937 153 V CB 2.551 34.549 31.823 0.292 0.000 1.013 153 V HN 0.609 nan 8.190 nan 0.000 0.430 154 I N 4.364 125.139 120.570 0.341 0.000 2.582 154 I HA 0.621 4.791 4.170 0.000 0.000 0.292 154 I C -1.153 175.170 176.117 0.343 0.000 1.066 154 I CA -0.572 60.874 61.300 0.244 0.000 1.053 154 I CB 2.081 40.171 38.000 0.150 0.000 1.241 154 I HN 0.832 nan 8.210 nan 0.000 0.421 155 Y N 3.179 123.599 120.300 0.201 0.000 2.728 155 Y HA 0.724 5.274 4.550 0.000 0.000 0.330 155 Y C -1.445 174.525 175.900 0.117 0.000 1.234 155 Y CA -1.227 56.969 58.100 0.160 0.000 1.070 155 Y CB 0.664 39.257 38.460 0.221 0.000 1.300 155 Y HN 0.378 nan 8.280 nan 0.000 0.467 156 Q N 0.627 120.575 119.800 0.247 0.000 2.215 156 Q HA 0.280 4.620 4.340 0.000 0.000 0.256 156 Q C -1.294 174.750 176.000 0.074 0.000 0.972 156 Q CA -0.847 55.016 55.803 0.099 0.000 0.889 156 Q CB 1.012 29.806 28.738 0.094 0.000 1.281 156 Q HN 0.544 nan 8.270 nan 0.000 0.456 157 D N 2.044 122.443 120.400 -0.003 0.000 2.371 157 D HA 0.028 4.668 4.640 0.000 0.000 0.256 157 D C -1.543 174.636 176.300 -0.201 0.000 1.193 157 D CA -1.689 52.263 54.000 -0.081 0.000 0.881 157 D CB 1.002 41.826 40.800 0.040 0.000 1.143 157 D HN 0.267 nan 8.370 nan 0.000 0.473 158 P HA -0.098 nan 4.420 nan 0.000 0.225 158 P C 0.861 178.044 177.300 -0.195 0.000 1.148 158 P CA 0.690 63.570 63.100 -0.368 0.000 0.779 158 P CB 0.380 31.730 31.700 -0.583 0.000 0.780 159 R N -0.304 120.114 120.500 -0.137 0.000 2.240 159 R HA 0.031 4.371 4.340 0.000 0.000 0.203 159 R C 2.077 178.373 176.300 -0.006 0.000 1.011 159 R CA 1.711 57.791 56.100 -0.032 0.000 1.007 159 R CB -0.404 29.916 30.300 0.033 0.000 0.911 159 R HN 0.351 nan 8.270 nan 0.000 0.468 160 T N -4.485 110.062 114.554 -0.012 0.000 2.989 160 T HA 0.104 4.454 4.350 0.000 0.000 0.250 160 T C 0.771 175.481 174.700 0.017 0.000 0.981 160 T CA -0.275 61.835 62.100 0.017 0.000 0.980 160 T CB 0.487 69.376 68.868 0.035 0.000 1.133 160 T HN -0.017 nan 8.240 nan 0.000 0.489 161 S N 1.721 117.416 115.700 -0.008 0.000 2.451 161 S HA 0.453 4.923 4.470 0.000 0.000 0.301 161 S C 1.435 176.003 174.600 -0.053 0.000 1.116 161 S CA 0.055 58.251 58.200 -0.007 0.000 1.093 161 S CB 1.468 64.683 63.200 0.024 0.000 1.017 161 S HN 0.479 nan 8.310 nan 0.000 0.482 162 T N 3.036 117.571 114.554 -0.033 0.000 2.746 162 T HA 0.007 4.357 4.350 0.000 0.000 0.267 162 T C -1.178 173.413 174.700 -0.182 0.000 1.039 162 T CA 1.193 63.275 62.100 -0.029 0.000 1.142 162 T CB -1.739 67.174 68.868 0.075 0.000 0.866 162 T HN 0.494 nan 8.240 nan 0.000 0.444 163 P HA 0.075 nan 4.420 nan 0.000 0.218 163 P C 1.884 178.837 177.300 -0.579 0.000 1.149 163 P CA 1.233 63.990 63.100 -0.571 0.000 0.817 163 P CB -0.628 31.007 31.700 -0.108 0.000 0.785 164 G N -0.163 108.477 108.800 -0.266 0.000 2.402 164 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 164 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 164 G C 1.487 176.207 174.900 -0.300 0.000 1.162 164 G CA 0.190 45.171 45.100 -0.198 0.000 0.777 164 G HN 0.223 nan 8.290 nan 0.000 0.539 165 L N 0.760 121.810 121.223 -0.288 0.000 2.083 165 L HA -0.009 4.331 4.340 0.000 0.000 0.209 165 L C 2.953 179.619 176.870 -0.339 0.000 1.083 165 L CA 1.504 56.196 54.840 -0.247 0.000 0.752 165 L CB -0.644 41.326 42.059 -0.149 0.000 0.899 165 L HN 0.335 nan 8.230 nan 0.000 0.433 166 G N 0.176 108.610 108.800 -0.610 0.000 2.459 166 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 166 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 166 G C 1.486 176.071 174.900 -0.524 0.000 1.183 166 G CA 0.943 45.495 45.100 -0.913 0.000 0.776 166 G HN 0.344 nan 8.290 nan 0.000 0.552 167 L N 0.283 121.264 121.223 -0.403 0.000 2.083 167 L HA 0.080 4.420 4.340 0.000 0.000 0.209 167 L C 2.550 179.482 176.870 0.104 0.000 1.083 167 L CA 1.654 56.487 54.840 -0.012 0.000 0.752 167 L CB -0.594 41.435 42.059 -0.049 0.000 0.899 167 L HN 0.225 nan 8.230 nan 0.000 0.433 168 L N -0.976 120.253 121.223 0.009 0.000 2.012 168 L HA -0.201 4.139 4.340 0.000 0.000 0.210 168 L C 2.245 179.194 176.870 0.131 0.000 1.073 168 L CA 1.892 56.812 54.840 0.132 0.000 0.748 168 L CB -0.404 41.603 42.059 -0.086 0.000 0.891 168 L HN 0.301 nan 8.230 nan 0.000 0.431 169 L N -2.165 119.081 121.223 0.040 0.000 2.156 169 L HA -0.113 4.227 4.340 0.000 0.000 0.208 169 L C 1.323 178.397 176.870 0.341 0.000 1.095 169 L CA -0.031 54.908 54.840 0.167 0.000 0.770 169 L CB -0.754 41.336 42.059 0.051 0.000 0.914 169 L HN 0.385 nan 8.230 nan 0.000 0.439 173 K N 0.363 120.871 120.400 0.180 0.000 2.057 173 K HA 0.031 4.351 4.320 0.000 0.000 0.207 173 K C 1.812 178.427 176.600 0.025 0.000 1.049 173 K CA 1.718 58.065 56.287 0.099 0.000 0.931 173 K CB -0.244 32.319 32.500 0.104 0.000 0.714 173 K HN 0.229 nan 8.250 nan 0.000 0.440 174 V N -0.213 119.693 119.914 -0.013 0.000 2.453 174 V HA -0.179 3.941 4.120 0.000 0.000 0.247 174 V C 1.602 177.475 176.094 -0.368 0.000 1.048 174 V CA 1.503 63.678 62.300 -0.207 0.000 1.049 174 V CB -0.418 31.213 31.823 -0.321 0.000 0.672 174 V HN 0.194 nan 8.190 nan 0.000 0.457 175 Y N -0.453 119.775 120.300 -0.120 0.000 2.444 175 Y HA 0.497 5.047 4.550 0.000 0.000 0.252 175 Y C 1.805 177.671 175.900 -0.055 0.000 1.091 175 Y CA 0.360 58.396 58.100 -0.106 0.000 1.276 175 Y CB 0.261 38.628 38.460 -0.154 0.000 1.170 175 Y HN 0.295 nan 8.280 nan 0.000 0.517 176 G N 0.978 109.827 108.800 0.082 0.000 2.611 176 G HA2 -0.390 3.570 3.960 0.000 0.000 0.301 176 G HA3 -0.390 3.570 3.960 0.000 0.000 0.301 176 G C 0.629 175.581 174.900 0.087 0.000 1.233 176 G CA 0.651 45.795 45.100 0.074 0.000 0.993 176 G HN 0.278 nan 8.290 nan 0.000 0.553 177 D N 1.298 121.764 120.400 0.110 0.000 2.384 177 D HA 0.025 4.665 4.640 0.000 0.000 0.222 177 D C 1.445 177.811 176.300 0.109 0.000 0.976 177 D CA 1.048 55.120 54.000 0.121 0.000 0.915 177 D CB -0.099 40.770 40.800 0.115 0.000 0.896 177 D HN 0.403 nan 8.370 nan 0.000 0.523 178 D N -0.246 120.223 120.400 0.115 0.000 2.340 178 D HA 0.128 4.768 4.640 0.000 0.000 0.217 178 D C 1.820 178.143 176.300 0.040 0.000 1.081 178 D CA -0.027 54.036 54.000 0.104 0.000 0.842 178 D CB 0.473 41.370 40.800 0.161 0.000 0.934 178 D HN 0.040 nan 8.370 nan 0.000 0.511 179 A N 2.432 125.290 122.820 0.062 0.000 1.892 179 A HA -0.151 4.169 4.320 0.000 0.000 0.218 179 A C -0.077 177.574 177.584 0.111 0.000 1.188 179 A CA 1.320 53.360 52.037 0.005 0.000 0.631 179 A CB -1.408 17.667 19.000 0.125 0.000 0.822 179 A HN 0.216 nan 8.150 nan 0.000 0.447 180 P HA -0.200 nan 4.420 nan 0.000 0.215 180 P C 1.478 178.842 177.300 0.107 0.000 1.153 180 P CA 1.816 65.047 63.100 0.218 0.000 0.853 180 P CB -0.090 31.697 31.700 0.145 0.000 0.788 181 Q N 0.670 120.477 119.800 0.012 0.000 2.119 181 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 181 Q C 2.233 178.150 176.000 -0.138 0.000 0.972 181 Q CA 2.048 57.828 55.803 -0.039 0.000 0.847 181 Q CB -1.338 27.379 28.738 -0.035 0.000 0.903 181 Q HN 0.159 nan 8.270 nan 0.000 0.433 182 A N -0.771 121.849 122.820 -0.334 0.000 1.902 182 A HA -0.149 4.171 4.320 0.000 0.000 0.217 182 A C 1.945 179.276 177.584 -0.421 0.000 1.181 182 A CA 1.282 52.924 52.037 -0.659 0.000 0.623 182 A CB -1.216 16.842 19.000 -1.569 0.000 0.818 182 A HN 0.641 nan 8.150 nan 0.000 0.443 183 W N 0.113 121.283 121.300 -0.216 0.000 2.363 183 W HA -0.185 4.475 4.660 0.000 0.000 0.296 183 W C 2.692 179.171 176.519 -0.067 0.000 1.212 183 W CA 1.400 58.694 57.345 -0.087 0.000 1.260 183 W CB -0.148 29.314 29.460 0.004 0.000 1.131 183 W HN 0.436 nan 8.180 nan 0.000 0.530 184 Q N 0.245 120.130 119.800 0.141 0.000 2.124 184 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 184 Q C 1.982 178.002 176.000 0.034 0.000 0.977 184 Q CA 1.475 57.319 55.803 0.069 0.000 0.850 184 Q CB -0.295 28.458 28.738 0.025 0.000 0.901 184 Q HN 0.344 nan 8.270 nan 0.000 0.429 185 K N 0.468 120.855 120.400 -0.022 0.000 2.097 185 K HA -0.066 4.254 4.320 0.000 0.000 0.205 185 K C 2.024 178.614 176.600 -0.018 0.000 1.050 185 K CA 0.714 56.974 56.287 -0.045 0.000 0.938 185 K CB -0.051 32.386 32.500 -0.104 0.000 0.718 185 K HN 0.182 nan 8.250 nan 0.000 0.442 186 L N 0.592 121.807 121.223 -0.013 0.000 2.156 186 L HA -0.106 4.234 4.340 0.000 0.000 0.208 186 L C 2.323 179.302 176.870 0.182 0.000 1.095 186 L CA 0.706 55.575 54.840 0.047 0.000 0.770 186 L CB -0.306 41.747 42.059 -0.011 0.000 0.914 186 L HN 0.180 nan 8.230 nan 0.000 0.439 187 A N 0.025 122.969 122.820 0.207 0.000 1.978 187 A HA -0.242 4.078 4.320 0.000 0.000 0.220 187 A C 2.151 179.809 177.584 0.123 0.000 1.170 187 A CA 1.638 53.793 52.037 0.196 0.000 0.636 187 A CB -0.318 18.758 19.000 0.127 0.000 0.810 187 A HN 0.403 nan 8.150 nan 0.000 0.448 188 K N -0.404 120.044 120.400 0.080 0.000 2.288 188 K HA -0.048 4.272 4.320 0.000 0.000 0.201 188 K C 1.160 177.796 176.600 0.061 0.000 1.048 188 K CA 1.212 57.529 56.287 0.049 0.000 0.956 188 K CB -0.019 32.490 32.500 0.016 0.000 0.746 188 K HN 0.435 nan 8.250 nan 0.000 0.461 189 K N 0.271 120.726 120.400 0.093 0.000 2.358 189 K HA 0.087 4.408 4.320 0.000 0.000 0.200 189 K C -0.238 176.460 176.600 0.162 0.000 1.030 189 K CA 0.099 56.454 56.287 0.113 0.000 1.097 189 K CB 1.047 33.618 32.500 0.118 0.000 0.862 189 K HN -0.085 nan 8.250 nan 0.000 0.534 190 T N 1.316 115.980 114.554 0.182 0.000 2.729 190 T HA 0.076 4.426 4.350 0.000 0.000 0.296 190 T C 1.472 176.251 174.700 0.132 0.000 0.928 190 T CA -0.309 61.919 62.100 0.214 0.000 1.045 190 T CB 1.725 70.763 68.868 0.284 0.000 0.902 190 T HN -0.193 nan 8.240 nan 0.000 0.500 191 V N 2.815 122.803 119.914 0.123 0.000 2.346 191 V HA 0.087 4.207 4.120 0.000 0.000 0.244 191 V C 1.408 177.529 176.094 0.046 0.000 1.037 191 V CA 1.251 63.600 62.300 0.081 0.000 1.029 191 V CB -0.035 31.841 31.823 0.090 0.000 0.663 191 V HN 0.962 nan 8.190 nan 0.000 0.454 192 T N -1.884 112.686 114.554 0.027 0.000 2.733 192 T HA 0.513 4.863 4.350 0.000 0.000 0.312 192 T C -2.141 172.490 174.700 -0.116 0.000 1.590 192 T CA -0.300 61.785 62.100 -0.024 0.000 1.005 192 T CB 1.839 70.702 68.868 -0.008 0.000 1.528 192 T HN -0.162 nan 8.240 nan 0.000 0.496 193 V N 3.045 122.877 119.914 -0.135 0.000 2.525 193 V HA 0.640 4.761 4.120 0.000 0.000 0.299 193 V C 0.434 176.480 176.094 -0.081 0.000 1.034 193 V CA -0.647 61.517 62.300 -0.227 0.000 0.863 193 V CB 1.505 33.186 31.823 -0.237 0.000 0.999 193 V HN 1.130 nan 8.190 nan 0.000 0.423 194 T N 1.074 115.594 114.554 -0.057 0.000 2.944 194 T HA 0.474 4.824 4.350 0.000 0.000 0.284 194 T C 0.755 175.469 174.700 0.024 0.000 1.010 194 T CA -0.686 61.412 62.100 -0.002 0.000 1.025 194 T CB 2.035 70.907 68.868 0.007 0.000 1.079 194 T HN 0.501 nan 8.240 nan 0.000 0.516 195 K N 0.382 120.807 120.400 0.041 0.000 2.155 195 K HA 0.197 4.517 4.320 0.000 0.000 0.203 195 K C 1.147 177.789 176.600 0.069 0.000 1.052 195 K CA 0.768 57.087 56.287 0.052 0.000 0.948 195 K CB -0.148 32.384 32.500 0.054 0.000 0.728 195 K HN 0.791 nan 8.250 nan 0.000 0.448 196 G N -1.169 107.685 108.800 0.089 0.000 2.569 196 G HA2 0.169 4.129 3.960 0.000 0.000 0.300 196 G HA3 0.169 4.129 3.960 0.000 0.000 0.300 196 G C -0.677 174.332 174.900 0.183 0.000 1.269 196 G CA -0.776 44.410 45.100 0.143 0.000 0.959 196 G HN 0.282 nan 8.290 nan 0.000 0.478 197 W N 1.267 122.603 121.300 0.060 0.000 2.355 197 W HA -0.115 4.545 4.660 0.000 0.000 0.309 197 W C 2.419 179.025 176.519 0.144 0.000 1.206 197 W CA 2.168 59.571 57.345 0.098 0.000 1.284 197 W CB -0.105 29.407 29.460 0.086 0.000 1.145 197 W HN 0.447 nan 8.180 nan 0.000 0.502 198 S N 0.301 116.103 115.700 0.170 0.000 2.368 198 S HA -0.385 4.085 4.470 0.000 0.000 0.226 198 S C 1.728 176.212 174.600 -0.193 0.000 1.044 198 S CA 2.043 60.176 58.200 -0.111 0.000 1.062 198 S CB -0.846 62.497 63.200 0.238 0.000 0.931 198 S HN 0.574 nan 8.310 nan 0.000 0.440 199 E N 0.945 121.115 120.200 -0.050 0.000 2.077 199 E HA -0.148 4.202 4.350 0.000 0.000 0.193 199 E C 2.166 178.718 176.600 -0.081 0.000 0.989 199 E CA 0.969 57.345 56.400 -0.041 0.000 0.800 199 E CB -0.288 29.417 29.700 0.007 0.000 0.746 199 E HN 0.467 nan 8.360 nan 0.000 0.452 200 A N 0.442 123.201 122.820 -0.102 0.000 1.865 200 A HA -0.232 4.088 4.320 0.000 0.000 0.217 200 A C 2.089 179.602 177.584 -0.118 0.000 1.191 200 A CA 1.657 53.645 52.037 -0.082 0.000 0.623 200 A CB -1.168 17.803 19.000 -0.048 0.000 0.826 200 A HN 0.571 nan 8.150 nan 0.000 0.444 201 Y N 0.486 120.498 120.300 -0.480 0.000 2.224 201 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 201 Y C 2.568 178.354 175.900 -0.190 0.000 1.146 201 Y CA 1.314 59.158 58.100 -0.427 0.000 1.182 201 Y CB -0.465 37.374 38.460 -1.035 0.000 0.983 201 Y HN 0.306 nan 8.280 nan 0.000 0.524 202 G N -0.166 108.556 108.800 -0.130 0.000 2.418 202 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 202 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 202 G C 1.598 176.448 174.900 -0.084 0.000 1.158 202 G CA 1.153 46.195 45.100 -0.096 0.000 0.771 202 G HN 0.409 nan 8.290 nan 0.000 0.545 203 L N -0.654 120.537 121.223 -0.053 0.000 2.093 203 L HA 0.024 4.364 4.340 0.000 0.000 0.208 203 L C 2.543 179.401 176.870 -0.019 0.000 1.085 203 L CA 0.957 55.781 54.840 -0.026 0.000 0.755 203 L CB -0.484 41.578 42.059 0.004 0.000 0.904 203 L HN 0.250 nan 8.230 nan 0.000 0.435 204 F N 1.135 120.984 119.950 -0.168 0.000 2.069 204 F HA -0.238 4.289 4.527 0.000 0.000 0.298 204 F C 2.169 177.862 175.800 -0.177 0.000 1.113 204 F CA 1.617 59.508 58.000 -0.182 0.000 1.214 204 F CB -0.432 38.374 39.000 -0.324 0.000 0.978 204 F HN -0.140 nan 8.300 nan 0.000 0.474 205 L N 0.140 121.072 121.223 -0.485 0.000 2.187 205 L HA -0.216 4.124 4.340 0.000 0.000 0.213 205 L C 2.191 178.880 176.870 -0.302 0.000 1.100 205 L CA 1.451 55.993 54.840 -0.496 0.000 0.765 205 L CB -0.700 41.207 42.059 -0.253 0.000 0.904 205 L HN 0.147 nan 8.230 nan 0.000 0.437 206 K N -0.245 120.032 120.400 -0.205 0.000 2.459 206 K HA 0.077 4.397 4.320 0.000 0.000 0.193 206 K C 1.242 177.768 176.600 -0.124 0.000 1.030 206 K CA 0.575 56.786 56.287 -0.127 0.000 1.026 206 K CB 0.232 32.685 32.500 -0.077 0.000 0.809 206 K HN 0.411 nan 8.250 nan 0.000 0.504 207 G N 1.370 110.058 108.800 -0.186 0.000 2.157 207 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 207 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 207 G C 0.414 175.288 174.900 -0.044 0.000 0.982 207 G CA 0.124 45.145 45.100 -0.132 0.000 0.650 207 G HN 0.403 nan 8.290 nan 0.000 0.527 208 E N 0.165 120.353 120.200 -0.020 0.000 2.478 208 E HA 0.139 4.489 4.350 0.000 0.000 0.198 208 E C 1.139 177.790 176.600 0.085 0.000 1.046 208 E CA 1.083 57.501 56.400 0.030 0.000 0.870 208 E CB 0.050 29.765 29.700 0.026 0.000 0.818 208 E HN 0.905 nan 8.360 nan 0.000 0.527 209 S N -0.885 114.896 115.700 0.135 0.000 2.565 209 S HA 0.193 4.663 4.470 0.000 0.000 0.269 209 S C -0.148 174.638 174.600 0.309 0.000 1.153 209 S CA -0.950 57.381 58.200 0.219 0.000 0.835 209 S CB 1.774 65.124 63.200 0.250 0.000 1.122 209 S HN -0.197 nan 8.310 nan 0.000 0.462 210 D N 0.477 121.055 120.400 0.296 0.000 2.249 210 D HA 0.244 4.884 4.640 0.000 0.000 0.205 210 D C 0.227 176.764 176.300 0.394 0.000 0.962 210 D CA 1.085 55.280 54.000 0.324 0.000 0.860 210 D CB -0.018 40.942 40.800 0.267 0.000 0.955 210 D HN 0.424 nan 8.370 nan 0.000 0.505 211 L N -0.252 121.154 121.223 0.305 0.000 2.424 211 L HA 0.435 4.775 4.340 0.000 0.000 0.258 211 L C -0.907 176.074 176.870 0.185 0.000 0.995 211 L CA -1.028 53.930 54.840 0.196 0.000 0.821 211 L CB 2.855 45.006 42.059 0.153 0.000 1.383 211 L HN -0.289 nan 8.230 nan 0.000 0.410 212 V N -0.138 119.787 119.914 0.018 0.000 2.808 212 V HA 0.533 4.653 4.120 0.000 0.000 0.308 212 V C -0.640 175.490 176.094 0.060 0.000 1.099 212 V CA -0.870 61.465 62.300 0.058 0.000 0.920 212 V CB 1.834 33.542 31.823 -0.193 0.000 1.014 212 V HN 0.653 nan 8.190 nan 0.000 0.425 213 L N 3.188 124.405 121.223 -0.009 0.000 2.418 213 L HA 0.633 4.973 4.340 0.000 0.000 0.274 213 L C 0.517 177.387 176.870 0.001 0.000 1.135 213 L CA 1.314 55.937 54.840 -0.362 0.000 0.870 213 L CB 0.901 42.749 42.059 -0.351 0.000 1.154 213 L HN 1.091 nan 8.230 nan 0.000 0.462 214 S N 2.742 118.446 115.700 0.007 0.000 4.294 214 S HA 0.563 5.033 4.470 0.000 0.000 0.254 214 S C -1.553 173.023 174.600 -0.040 0.000 1.087 214 S CA -0.428 57.924 58.200 0.253 0.000 1.452 214 S CB 0.282 63.824 63.200 0.570 0.000 1.502 214 S HN 0.451 nan 8.310 nan 0.000 0.698 215 Y N 0.822 121.186 120.300 0.106 0.000 2.545 215 Y HA 0.329 4.879 4.550 0.000 0.000 0.348 215 Y C 1.546 177.438 175.900 -0.014 0.000 1.002 215 Y CA -0.115 57.988 58.100 0.006 0.000 1.039 215 Y CB 1.537 39.931 38.460 -0.109 0.000 1.271 215 Y HN 0.725 nan 8.280 nan 0.000 0.467 216 T N -4.351 110.282 114.554 0.133 0.000 2.946 216 T HA -0.157 4.193 4.350 0.000 0.000 0.271 216 T C 1.176 175.866 174.700 -0.017 0.000 1.104 216 T CA 1.804 63.928 62.100 0.041 0.000 1.114 216 T CB -0.576 68.319 68.868 0.044 0.000 0.867 216 T HN 0.795 nan 8.240 nan 0.000 0.513 217 T N -1.616 112.902 114.554 -0.061 0.000 3.060 217 T HA 0.245 4.595 4.350 0.000 0.000 0.249 217 T C 2.027 176.630 174.700 -0.161 0.000 1.079 217 T CA 0.277 62.214 62.100 -0.273 0.000 1.013 217 T CB -0.262 68.322 68.868 -0.473 0.000 0.975 217 T HN 0.299 nan 8.240 nan 0.000 0.518 218 S N 3.024 118.715 115.700 -0.014 0.000 2.383 218 S HA -0.015 4.455 4.470 0.000 0.000 0.229 218 S C -0.637 173.999 174.600 0.060 0.000 1.030 218 S CA 1.188 59.401 58.200 0.023 0.000 1.002 218 S CB -1.182 62.134 63.200 0.193 0.000 0.829 218 S HN 0.471 nan 8.310 nan 0.000 0.467 219 P HA -0.013 nan 4.420 nan 0.000 0.218 219 P C 1.392 178.690 177.300 -0.004 0.000 1.148 219 P CA 1.245 64.410 63.100 0.108 0.000 0.822 219 P CB -0.102 31.620 31.700 0.036 0.000 0.784 220 A N -1.116 121.612 122.820 -0.153 0.000 1.978 220 A HA -0.256 4.064 4.320 0.000 0.000 0.220 220 A C 2.224 179.529 177.584 -0.465 0.000 1.170 220 A CA 1.567 53.499 52.037 -0.175 0.000 0.636 220 A CB -1.888 16.947 19.000 -0.275 0.000 0.810 220 A HN 0.204 nan 8.150 nan 0.000 0.448 221 Y N 0.500 120.149 120.300 -1.085 0.000 2.097 221 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 221 Y C 2.298 177.705 175.900 -0.823 0.000 1.152 221 Y CA 2.434 59.440 58.100 -1.824 0.000 1.136 221 Y CB -0.749 36.685 38.460 -1.711 0.000 0.975 221 Y HN 0.530 nan 8.280 nan 0.000 0.498 222 H N -0.352 118.401 119.070 -0.529 0.000 2.389 222 H HA -0.093 4.463 4.556 0.000 0.000 0.299 222 H C 2.295 177.472 175.328 -0.251 0.000 1.081 222 H CA 2.007 57.844 56.048 -0.351 0.000 1.345 222 H CB -0.275 29.517 29.762 0.050 0.000 1.393 222 H HN 0.362 nan 8.280 nan 0.000 0.520 223 I N -0.154 120.378 120.570 -0.063 0.000 2.113 223 I HA -0.265 3.905 4.170 0.000 0.000 0.238 223 I C 1.645 177.735 176.117 -0.044 0.000 1.070 223 I CA 1.206 62.493 61.300 -0.021 0.000 1.332 223 I CB -0.229 37.782 38.000 0.018 0.000 1.044 223 I HN 0.141 nan 8.210 nan 0.000 0.402 224 L N 0.096 121.293 121.223 -0.043 0.000 2.044 224 L HA -0.147 4.193 4.340 0.000 0.000 0.205 224 L C 2.522 179.365 176.870 -0.046 0.000 1.075 224 L CA 1.646 56.508 54.840 0.037 0.000 0.747 224 L CB -0.752 41.460 42.059 0.255 0.000 0.903 224 L HN 0.168 nan 8.230 nan 0.000 0.435 225 E N -0.082 119.978 120.200 -0.233 0.000 2.158 225 E HA -0.095 4.255 4.350 0.000 0.000 0.191 225 E C 1.512 177.969 176.600 -0.238 0.000 0.982 225 E CA 0.887 57.122 56.400 -0.275 0.000 0.823 225 E CB 0.069 29.411 29.700 -0.596 0.000 0.766 225 E HN 0.611 nan 8.360 nan 0.000 0.468 226 E N 0.109 120.154 120.200 -0.258 0.000 2.562 226 E HA 0.089 4.439 4.350 0.000 0.000 0.214 226 E C -0.313 176.262 176.600 -0.042 0.000 0.979 226 E CA -0.256 56.076 56.400 -0.113 0.000 1.002 226 E CB 0.554 30.212 29.700 -0.069 0.000 1.048 226 E HN -0.155 nan 8.360 nan 0.000 0.488 227 K N 1.510 121.884 120.400 -0.045 0.000 3.096 227 K HA -0.170 4.150 4.320 0.000 0.000 0.266 227 K C -1.100 175.504 176.600 0.005 0.000 1.043 227 K CA 0.761 57.041 56.287 -0.011 0.000 0.758 227 K CB -1.344 31.153 32.500 -0.005 0.000 1.260 227 K HN 0.081 nan 8.250 nan 0.000 0.481 228 K N 0.568 120.983 120.400 0.025 0.000 2.397 228 K HA 0.222 4.542 4.320 0.000 0.000 0.253 228 K C -0.133 176.496 176.600 0.048 0.000 0.932 228 K CA -0.541 55.771 56.287 0.040 0.000 0.795 228 K CB 1.494 34.050 32.500 0.093 0.000 1.159 228 K HN 0.183 nan 8.250 nan 0.000 0.424 229 D N 2.023 122.421 120.400 -0.004 0.000 2.623 229 D HA -0.055 4.585 4.640 0.000 0.000 0.252 229 D C 0.169 176.423 176.300 -0.077 0.000 1.294 229 D CA -0.200 53.793 54.000 -0.011 0.000 0.824 229 D CB 0.136 40.932 40.800 -0.005 0.000 1.070 229 D HN 0.519 nan 8.370 nan 0.000 0.487 230 N N 0.080 118.679 118.700 -0.169 0.000 2.446 230 N HA -0.115 4.625 4.740 0.000 0.000 0.179 230 N C -0.078 175.168 175.510 -0.439 0.000 1.054 230 N CA 0.010 52.877 53.050 -0.305 0.000 0.905 230 N CB -0.373 37.874 38.487 -0.399 0.000 0.973 230 N HN 0.207 nan 8.380 nan 0.000 0.448 231 Y N 1.052 121.244 120.300 -0.180 0.000 2.299 231 Y HA 0.564 5.114 4.550 0.000 0.000 0.326 231 Y C 0.688 176.436 175.900 -0.254 0.000 1.164 231 Y CA -0.618 57.343 58.100 -0.232 0.000 1.234 231 Y CB 1.414 39.706 38.460 -0.280 0.000 1.219 231 Y HN 0.140 nan 8.280 nan 0.000 0.497 232 A N 1.396 124.042 122.820 -0.289 0.000 2.587 232 A HA 0.869 5.189 4.320 0.000 0.000 0.293 232 A C -1.569 175.857 177.584 -0.262 0.000 1.087 232 A CA -0.698 51.152 52.037 -0.312 0.000 0.692 232 A CB 0.938 19.695 19.000 -0.405 0.000 1.291 232 A HN 0.806 nan 8.150 nan 0.000 0.407 233 A N 0.725 123.514 122.820 -0.053 0.000 2.271 233 A HA 0.716 5.036 4.320 0.000 0.000 0.317 233 A C 0.418 178.074 177.584 0.120 0.000 1.245 233 A CA 0.146 52.214 52.037 0.051 0.000 0.857 233 A CB 0.285 19.299 19.000 0.024 0.000 1.175 233 A HN 2.306 nan 8.150 nan 0.000 0.512 234 A N 3.054 126.004 122.820 0.217 0.000 2.492 234 A HA 0.386 4.706 4.320 0.000 0.000 0.254 234 A C 0.326 177.890 177.584 -0.034 0.000 1.091 234 A CA -0.265 51.870 52.037 0.163 0.000 0.768 234 A CB -0.381 18.698 19.000 0.131 0.000 1.028 234 A HN 0.820 nan 8.150 nan 0.000 0.498 235 N N 2.385 121.158 118.700 0.123 0.000 2.415 235 N HA 0.380 5.120 4.740 0.000 0.000 0.246 235 N C -1.237 174.565 175.510 0.486 0.000 1.078 235 N CA -0.115 53.057 53.050 0.203 0.000 0.942 235 N CB -0.151 38.398 38.487 0.104 0.000 1.140 235 N HN 0.333 nan 8.380 nan 0.000 0.501 236 F N 0.929 121.236 119.950 0.595 0.000 2.384 236 F HA 0.184 4.711 4.527 0.000 0.000 0.338 236 F C 2.017 177.942 175.800 0.207 0.000 1.103 236 F CA -1.383 56.781 58.000 0.273 0.000 1.157 236 F CB 0.932 40.031 39.000 0.166 0.000 1.167 236 F HN 0.536 nan 8.300 nan 0.000 0.529 237 S N 0.478 116.352 115.700 0.290 0.000 2.442 237 S HA -0.165 4.305 4.470 0.000 0.000 0.236 237 S C 1.212 175.889 174.600 0.129 0.000 1.007 237 S CA 1.133 59.428 58.200 0.159 0.000 0.965 237 S CB -0.471 62.771 63.200 0.070 0.000 0.773 237 S HN 0.656 nan 8.310 nan 0.000 0.504 238 E N 1.380 121.663 120.200 0.138 0.000 2.347 238 E HA 0.391 4.741 4.350 0.000 0.000 0.196 238 E C 1.150 177.860 176.600 0.183 0.000 1.008 238 E CA 0.557 57.022 56.400 0.108 0.000 0.852 238 E CB -0.307 29.430 29.700 0.061 0.000 0.783 238 E HN 0.731 nan 8.360 nan 0.000 0.505 239 G N -0.248 108.710 108.800 0.263 0.000 2.603 239 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 239 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 239 G C -1.149 173.897 174.900 0.242 0.000 1.286 239 G CA -0.771 44.490 45.100 0.267 0.000 0.871 239 G HN 0.199 nan 8.290 nan 0.000 0.568 240 H N -1.195 117.881 119.070 0.011 0.000 2.679 240 H HA 0.476 5.032 4.556 0.000 0.000 0.367 240 H C -0.948 174.256 175.328 -0.207 0.000 1.162 240 H CA -0.512 55.391 56.048 -0.243 0.000 1.181 240 H CB 2.180 31.790 29.762 -0.254 0.000 1.693 240 H HN 0.513 nan 8.280 nan 0.000 0.538 241 Y N 1.945 121.984 120.300 -0.435 0.000 2.377 241 Y HA 0.101 4.651 4.550 0.000 0.000 0.330 241 Y C -0.409 175.467 175.900 -0.041 0.000 1.108 241 Y CA -0.470 57.547 58.100 -0.138 0.000 1.308 241 Y CB 0.414 38.839 38.460 -0.058 0.000 1.216 241 Y HN 0.402 nan 8.280 nan 0.000 0.518 242 L N 6.118 127.308 121.223 -0.055 0.000 2.326 242 L HA 0.379 4.719 4.340 0.000 0.000 0.278 242 L C -0.801 176.064 176.870 -0.009 0.000 1.092 242 L CA -0.109 54.673 54.840 -0.096 0.000 0.810 242 L CB 1.114 43.111 42.059 -0.103 0.000 1.153 242 L HN 0.736 nan 8.230 nan 0.000 0.439 243 Q N 3.767 123.421 119.800 -0.244 0.000 2.340 243 Q HA 0.611 4.951 4.340 0.000 0.000 0.268 243 Q C -1.988 173.946 176.000 -0.109 0.000 1.031 243 Q CA -0.797 54.932 55.803 -0.123 0.000 0.804 243 Q CB 2.051 30.603 28.738 -0.309 0.000 1.286 243 Q HN 0.602 nan 8.270 nan 0.000 0.448 244 V N 4.348 124.237 119.914 -0.041 0.000 2.349 244 V HA 0.277 4.397 4.120 0.000 0.000 0.284 244 V C -0.502 175.463 176.094 -0.215 0.000 1.014 244 V CA -0.704 61.516 62.300 -0.133 0.000 0.826 244 V CB 1.507 33.270 31.823 -0.100 0.000 1.009 244 V HN 0.808 nan 8.190 nan 0.000 0.431 245 E N 3.167 123.123 120.200 -0.407 0.000 2.366 245 E HA 0.556 4.906 4.350 0.000 0.000 0.266 245 E C -0.362 175.859 176.600 -0.633 0.000 1.051 245 E CA -0.256 55.829 56.400 -0.524 0.000 0.884 245 E CB 2.145 31.341 29.700 -0.840 0.000 1.006 245 E HN 0.595 nan 8.360 nan 0.000 0.417 246 V N -2.109 117.668 119.914 -0.228 0.000 3.160 246 V HA 0.943 5.063 4.120 0.000 0.000 0.310 246 V C -1.017 175.233 176.094 0.260 0.000 1.181 246 V CA -0.937 61.361 62.300 -0.003 0.000 1.047 246 V CB 1.742 33.609 31.823 0.073 0.000 1.068 246 V HN 0.766 nan 8.190 nan 0.000 0.441 247 A N 0.489 123.463 122.820 0.257 0.000 2.498 247 A HA 1.107 5.428 4.320 0.000 0.000 0.298 247 A C -0.367 177.332 177.584 0.193 0.000 1.075 247 A CA -0.290 51.877 52.037 0.215 0.000 0.714 247 A CB 1.709 20.800 19.000 0.152 0.000 1.299 247 A HN 2.707 nan 8.150 nan 0.000 0.407 248 A N 0.909 123.835 122.820 0.177 0.000 2.604 248 A HA 0.766 5.086 4.320 0.000 0.000 0.295 248 A C -0.473 177.256 177.584 0.242 0.000 1.067 248 A CA -0.633 51.475 52.037 0.118 0.000 0.683 248 A CB 1.048 19.974 19.000 -0.124 0.000 1.281 248 A HN 1.459 nan 8.150 nan 0.000 0.407 249 R N 0.339 120.944 120.500 0.175 0.000 2.457 249 R HA 0.646 4.986 4.340 0.000 0.000 0.284 249 R C -0.082 176.315 176.300 0.161 0.000 1.024 249 R CA 0.275 56.453 56.100 0.131 0.000 1.025 249 R CB 0.736 31.070 30.300 0.057 0.000 1.063 249 R HN 0.767 nan 8.270 nan 0.000 0.493 250 T N -0.624 113.942 114.554 0.020 0.000 2.904 250 T HA 0.321 4.672 4.350 0.000 0.000 0.290 250 T C 1.342 175.988 174.700 -0.090 0.000 1.018 250 T CA -0.343 61.681 62.100 -0.126 0.000 1.075 250 T CB 1.663 70.400 68.868 -0.219 0.000 0.986 250 T HN 0.696 nan 8.240 nan 0.000 0.523 251 A N 1.824 124.575 122.820 -0.115 0.000 1.969 251 A HA 0.296 4.616 4.320 0.000 0.000 0.218 251 A C 2.432 179.974 177.584 -0.070 0.000 1.169 251 A CA 1.167 53.163 52.037 -0.069 0.000 0.635 251 A CB -1.175 17.788 19.000 -0.063 0.000 0.810 251 A HN 1.213 nan 8.150 nan 0.000 0.445 252 A N -0.539 122.224 122.820 -0.095 0.000 2.238 252 A HA 0.314 4.634 4.320 0.000 0.000 0.208 252 A C 1.341 178.880 177.584 -0.076 0.000 1.177 252 A CA 0.662 52.651 52.037 -0.080 0.000 0.804 252 A CB -0.630 18.317 19.000 -0.089 0.000 0.823 252 A HN 0.417 nan 8.150 nan 0.000 0.482 253 S N -0.021 115.631 115.700 -0.079 0.000 2.546 253 S HA 0.075 4.545 4.470 0.000 0.000 0.290 253 S C 0.871 175.441 174.600 -0.050 0.000 1.290 253 S CA 0.054 58.211 58.200 -0.072 0.000 1.069 253 S CB 0.291 63.452 63.200 -0.065 0.000 0.846 253 S HN 0.487 nan 8.310 nan 0.000 0.495 254 K N 2.584 122.955 120.400 -0.047 0.000 2.417 254 K HA 0.157 4.477 4.320 0.000 0.000 0.196 254 K C 0.152 176.737 176.600 -0.025 0.000 1.023 254 K CA 0.204 56.471 56.287 -0.033 0.000 1.122 254 K CB 0.274 32.755 32.500 -0.032 0.000 0.850 254 K HN 0.519 nan 8.250 nan 0.000 0.521 255 Q N -0.306 119.479 119.800 -0.026 0.000 2.719 255 Q HA 0.146 4.486 4.340 0.000 0.000 0.376 255 Q C -2.396 173.603 176.000 -0.002 0.000 0.856 255 Q CA -1.477 54.319 55.803 -0.012 0.000 1.038 255 Q CB 1.246 29.976 28.738 -0.012 0.000 1.418 255 Q HN 0.036 nan 8.270 nan 0.000 0.395 256 P HA -0.235 nan 4.420 nan 0.000 0.214 256 P C 1.325 178.640 177.300 0.025 0.000 1.169 256 P CA 1.320 64.424 63.100 0.006 0.000 0.908 256 P CB 0.433 32.134 31.700 0.001 0.000 0.791 257 E N -0.573 119.642 120.200 0.026 0.000 2.049 257 E HA -0.214 4.136 4.350 0.000 0.000 0.198 257 E C 2.039 178.681 176.600 0.071 0.000 1.007 257 E CA 1.129 57.552 56.400 0.039 0.000 0.809 257 E CB -0.655 29.061 29.700 0.027 0.000 0.749 257 E HN 0.088 nan 8.360 nan 0.000 0.450 258 L N 0.102 121.371 121.223 0.077 0.000 2.017 258 L HA -0.219 4.121 4.340 0.000 0.000 0.208 258 L C 2.632 179.608 176.870 0.177 0.000 1.073 258 L CA 1.216 56.142 54.840 0.143 0.000 0.745 258 L CB -0.526 41.605 42.059 0.120 0.000 0.894 258 L HN 0.267 nan 8.230 nan 0.000 0.432 259 A N -0.515 122.360 122.820 0.092 0.000 1.927 259 A HA -0.311 4.009 4.320 0.000 0.000 0.220 259 A C 2.082 179.742 177.584 0.127 0.000 1.185 259 A CA 2.052 54.131 52.037 0.071 0.000 0.639 259 A CB -0.557 18.454 19.000 0.019 0.000 0.820 259 A HN 0.593 nan 8.150 nan 0.000 0.451 260 Q N -0.784 119.077 119.800 0.102 0.000 2.230 260 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 260 Q C 1.886 177.957 176.000 0.118 0.000 0.963 260 Q CA 1.150 57.006 55.803 0.089 0.000 0.866 260 Q CB -0.107 28.666 28.738 0.058 0.000 0.931 260 Q HN 0.626 nan 8.270 nan 0.000 0.452 261 K N 0.017 120.522 120.400 0.175 0.000 2.217 261 K HA -0.088 4.232 4.320 0.000 0.000 0.202 261 K C 1.711 178.505 176.600 0.323 0.000 1.051 261 K CA 0.718 57.144 56.287 0.232 0.000 0.952 261 K CB -0.017 32.630 32.500 0.245 0.000 0.736 261 K HN 0.143 nan 8.250 nan 0.000 0.453 262 F N 1.696 121.697 119.950 0.085 0.000 2.206 262 F HA -0.054 4.473 4.527 0.000 0.000 0.298 262 F C 1.750 177.473 175.800 -0.127 0.000 1.090 262 F CA 0.898 58.750 58.000 -0.247 0.000 1.323 262 F CB 0.007 38.684 39.000 -0.537 0.000 1.028 262 F HN -0.152 nan 8.300 nan 0.000 0.492 263 L N -0.078 121.133 121.223 -0.021 0.000 2.093 263 L HA -0.182 4.158 4.340 0.000 0.000 0.208 263 L C 2.444 179.200 176.870 -0.189 0.000 1.085 263 L CA 1.373 56.135 54.840 -0.129 0.000 0.755 263 L CB -0.720 41.340 42.059 0.001 0.000 0.904 263 L HN 0.215 nan 8.230 nan 0.000 0.435 264 Q N 0.283 120.042 119.800 -0.069 0.000 2.083 264 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 264 Q C 1.008 176.961 176.000 -0.079 0.000 0.969 264 Q CA 0.977 56.751 55.803 -0.049 0.000 0.838 264 Q CB -0.219 28.536 28.738 0.029 0.000 0.900 264 Q HN 0.314 nan 8.270 nan 0.000 0.436 268 S N -0.279 115.259 115.700 -0.269 0.000 2.722 268 S HA 0.802 5.272 4.470 0.000 0.000 0.292 268 S C -1.507 172.987 174.600 -0.178 0.000 1.135 268 S CA -0.795 57.287 58.200 -0.197 0.000 1.003 268 S CB 1.863 64.946 63.200 -0.195 0.000 1.067 268 S HN 0.087 nan 8.310 nan 0.000 0.546 269 P HA -0.017 nan 4.420 nan 0.000 0.215 269 P C 1.595 178.827 177.300 -0.113 0.000 1.153 269 P CA 2.014 65.058 63.100 -0.093 0.000 0.853 269 P CB -0.275 31.390 31.700 -0.059 0.000 0.788 270 A N -1.892 120.855 122.820 -0.121 0.000 1.986 270 A HA -0.218 4.102 4.320 0.000 0.000 0.220 270 A C 2.052 179.540 177.584 -0.160 0.000 1.171 270 A CA 1.511 53.508 52.037 -0.066 0.000 0.640 270 A CB -1.644 17.444 19.000 0.146 0.000 0.811 270 A HN 0.170 nan 8.150 nan 0.000 0.451 271 F N -0.307 119.315 119.950 -0.548 0.000 2.138 271 F HA -0.037 4.490 4.527 0.000 0.000 0.283 271 F C 2.534 178.165 175.800 -0.281 0.000 1.100 271 F CA 1.444 59.147 58.000 -0.496 0.000 1.189 271 F CB -0.304 38.240 39.000 -0.759 0.000 1.060 271 F HN 0.104 nan 8.300 nan 0.000 0.492 272 Q N 0.810 120.633 119.800 0.038 0.000 2.197 272 Q HA -0.274 4.066 4.340 0.000 0.000 0.211 272 Q C 1.804 177.719 176.000 -0.142 0.000 0.993 272 Q CA 1.612 57.410 55.803 -0.010 0.000 0.883 272 Q CB -1.105 27.629 28.738 -0.006 0.000 0.916 272 Q HN 0.514 nan 8.270 nan 0.000 0.418 273 N N -0.038 118.567 118.700 -0.159 0.000 2.443 273 N HA -0.093 4.647 4.740 0.000 0.000 0.184 273 N C 1.166 176.533 175.510 -0.238 0.000 1.037 273 N CA 1.084 54.028 53.050 -0.177 0.000 0.896 273 N CB 0.108 38.514 38.487 -0.135 0.000 0.959 273 N HN 0.257 nan 8.380 nan 0.000 0.442 274 A N -0.174 122.465 122.820 -0.302 0.000 2.303 274 A HA 0.155 4.475 4.320 0.000 0.000 0.217 274 A C 1.945 179.274 177.584 -0.425 0.000 1.205 274 A CA -0.173 51.647 52.037 -0.362 0.000 0.875 274 A CB 0.216 18.977 19.000 -0.398 0.000 0.910 274 A HN 0.018 nan 8.150 nan 0.000 0.501 275 I N 0.713 121.059 120.570 -0.374 0.000 2.163 275 I HA -0.087 4.083 4.170 0.000 0.000 0.240 275 I C -0.490 175.390 176.117 -0.395 0.000 1.081 275 I CA 1.114 62.225 61.300 -0.315 0.000 1.353 275 I CB -2.058 35.863 38.000 -0.131 0.000 1.054 275 I HN 0.104 nan 8.210 nan 0.000 0.407 276 P HA -0.164 nan 4.420 nan 0.000 0.214 276 P C 1.522 178.325 177.300 -0.828 0.000 1.169 276 P CA 2.524 65.294 63.100 -0.550 0.000 0.908 276 P CB -0.201 31.114 31.700 -0.642 0.000 0.791 277 T N -5.481 108.546 114.554 -0.878 0.000 3.107 277 T HA 0.258 4.608 4.350 0.000 0.000 0.249 277 T C 1.732 175.790 174.700 -1.071 0.000 1.096 277 T CA 0.627 61.957 62.100 -1.282 0.000 1.012 277 T CB -0.572 67.959 68.868 -0.562 0.000 0.977 277 T HN 0.080 nan 8.240 nan 0.000 0.527 278 G N 1.104 109.430 108.800 -0.790 0.000 2.570 278 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 278 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 278 G C 1.402 176.040 174.900 -0.436 0.000 1.168 278 G CA -0.124 44.673 45.100 -0.504 0.000 0.831 278 G HN 0.521 nan 8.290 nan 0.000 0.564 279 N N -1.300 117.135 118.700 -0.442 0.000 2.282 279 N HA 0.087 4.827 4.740 0.000 0.000 0.185 279 N C -0.352 175.074 175.510 -0.139 0.000 1.099 279 N CA -0.505 52.432 53.050 -0.189 0.000 0.878 279 N CB 0.805 39.272 38.487 -0.034 0.000 0.993 279 N HN 0.329 nan 8.380 nan 0.000 0.481 283 P HA 0.094 nan 4.420 nan 0.000 0.271 283 P C 0.551 177.924 177.300 0.123 0.000 1.233 283 P CA -0.090 63.017 63.100 0.013 0.000 0.789 283 P CB 1.240 32.925 31.700 -0.024 0.000 0.951 284 V N 0.445 120.418 119.914 0.098 0.000 3.354 284 V HA 0.262 4.382 4.120 0.000 0.000 0.258 284 V C 0.486 176.598 176.094 0.030 0.000 1.159 284 V CA 0.982 63.328 62.300 0.077 0.000 1.125 284 V CB -0.637 31.172 31.823 -0.022 0.000 0.774 284 V HN 0.598 nan 8.190 nan 0.000 0.464 285 A N -0.238 122.593 122.820 0.019 0.000 2.325 285 A HA 0.633 4.953 4.320 0.000 0.000 0.333 285 A C 0.549 178.135 177.584 0.003 0.000 1.155 285 A CA 0.087 52.121 52.037 -0.005 0.000 0.814 285 A CB 0.370 19.352 19.000 -0.029 0.000 1.206 285 A HN 0.573 nan 8.150 nan 0.000 0.482 286 N N 1.133 119.831 118.700 -0.003 0.000 3.059 286 N HA 0.356 5.096 4.740 0.000 0.000 0.321 286 N C 0.129 175.626 175.510 -0.021 0.000 1.224 286 N CA 0.666 53.714 53.050 -0.003 0.000 1.197 286 N CB -0.316 38.168 38.487 -0.004 0.000 1.453 286 N HN 0.930 nan 8.380 nan 0.000 0.544 287 V N 0.700 120.593 119.914 -0.034 0.000 3.295 287 V HA 0.629 4.749 4.120 0.000 0.000 0.308 287 V C 1.098 177.149 176.094 -0.071 0.000 1.068 287 V CA 0.067 62.331 62.300 -0.060 0.000 1.062 287 V CB 1.609 33.382 31.823 -0.084 0.000 1.162 287 V HN 0.689 nan 8.190 nan 0.000 0.456 288 T N 3.379 117.880 114.554 -0.088 0.000 2.749 288 T HA 0.479 4.829 4.350 0.000 0.000 0.295 288 T C -0.280 174.323 174.700 -0.161 0.000 0.936 288 T CA -0.518 61.525 62.100 -0.095 0.000 1.060 288 T CB 0.134 68.956 68.868 -0.076 0.000 0.904 288 T HN 0.568 nan 8.240 nan 0.000 0.500 289 L N 4.508 125.627 121.223 -0.174 0.000 2.397 289 L HA 0.344 4.684 4.340 0.000 0.000 0.271 289 L C -1.812 174.886 176.870 -0.287 0.000 1.148 289 L CA -2.131 52.503 54.840 -0.343 0.000 0.825 289 L CB -0.013 41.883 42.059 -0.272 0.000 1.117 289 L HN 0.465 nan 8.230 nan 0.000 0.456 290 P HA 0.074 nan 4.420 nan 0.000 0.269 290 P C -0.564 176.735 177.300 -0.003 0.000 1.209 290 P CA -0.302 62.698 63.100 -0.167 0.000 0.776 290 P CB 0.606 32.217 31.700 -0.149 0.000 0.876 291 A N 2.338 125.180 122.820 0.038 0.000 2.511 291 A HA 0.443 4.763 4.320 0.000 0.000 0.242 291 A C 1.445 179.122 177.584 0.156 0.000 1.069 291 A CA 0.952 53.039 52.037 0.083 0.000 0.763 291 A CB -1.038 17.995 19.000 0.056 0.000 1.001 291 A HN 0.842 nan 8.150 nan 0.000 0.498 292 G N 0.646 109.559 108.800 0.188 0.000 2.541 292 G HA2 -0.212 3.748 3.960 0.000 0.000 0.201 292 G HA3 -0.212 3.748 3.960 0.000 0.000 0.201 292 G C 0.730 175.796 174.900 0.276 0.000 1.026 292 G CA 0.486 45.713 45.100 0.212 0.000 0.687 292 G HN 0.587 nan 8.290 nan 0.000 0.492 293 F N 2.822 122.827 119.950 0.093 0.000 2.269 293 F HA 0.064 4.591 4.527 0.000 0.000 0.301 293 F C 2.696 178.563 175.800 0.111 0.000 1.082 293 F CA 1.786 59.850 58.000 0.107 0.000 1.360 293 F CB 0.135 39.202 39.000 0.111 0.000 1.041 293 F HN 0.412 nan 8.300 nan 0.000 0.512 294 E N 0.883 121.238 120.200 0.257 0.000 2.409 294 E HA -0.197 4.153 4.350 0.000 0.000 0.198 294 E C 1.340 178.004 176.600 0.107 0.000 1.024 294 E CA 0.993 57.490 56.400 0.163 0.000 0.861 294 E CB -0.627 29.146 29.700 0.121 0.000 0.788 294 E HN 0.358 nan 8.360 nan 0.000 0.521 295 K N 0.431 120.887 120.400 0.094 0.000 2.418 295 K HA 0.191 4.511 4.320 0.000 0.000 0.195 295 K C 0.837 177.456 176.600 0.033 0.000 1.035 295 K CA 0.007 56.327 56.287 0.054 0.000 1.003 295 K CB 0.175 32.703 32.500 0.045 0.000 0.793 295 K HN 0.120 nan 8.250 nan 0.000 0.494 296 L N 0.951 122.193 121.223 0.032 0.000 2.453 296 L HA 0.115 4.455 4.340 0.000 0.000 0.261 296 L C 0.300 177.187 176.870 0.029 0.000 1.179 296 L CA -0.207 54.637 54.840 0.006 0.000 0.813 296 L CB 0.904 42.944 42.059 -0.032 0.000 1.110 296 L HN -0.100 nan 8.230 nan 0.000 0.466 297 T N 1.608 116.164 114.554 0.002 0.000 2.771 297 T HA 0.251 4.601 4.350 0.000 0.000 0.281 297 T C -0.149 174.517 174.700 -0.057 0.000 0.982 297 T CA -0.757 61.330 62.100 -0.021 0.000 0.978 297 T CB 0.984 69.830 68.868 -0.036 0.000 0.930 297 T HN 0.268 nan 8.240 nan 0.000 0.447 298 K N 5.118 125.476 120.400 -0.070 0.000 2.285 298 K HA 0.260 4.580 4.320 0.000 0.000 0.286 298 K C -2.140 174.306 176.600 -0.257 0.000 1.072 298 K CA -1.932 54.259 56.287 -0.159 0.000 0.913 298 K CB 1.023 33.449 32.500 -0.124 0.000 1.067 298 K HN 0.438 nan 8.250 nan 0.000 0.479 299 P HA 0.006 nan 4.420 nan 0.000 0.268 299 P C 0.309 177.455 177.300 -0.257 0.000 1.204 299 P CA 0.030 62.911 63.100 -0.365 0.000 0.768 299 P CB 1.037 32.419 31.700 -0.530 0.000 0.842 300 A N 4.354 127.106 122.820 -0.115 0.000 1.828 300 A HA -0.056 4.264 4.320 0.000 0.000 0.215 300 A C 1.058 178.597 177.584 -0.075 0.000 1.203 300 A CA 1.411 53.403 52.037 -0.076 0.000 0.614 300 A CB -1.491 17.494 19.000 -0.025 0.000 0.844 300 A HN 0.592 nan 8.150 nan 0.000 0.445 301 T N 1.214 115.751 114.554 -0.029 0.000 2.832 301 T HA 0.450 4.800 4.350 0.000 0.000 0.296 301 T C -0.248 174.436 174.700 -0.027 0.000 0.968 301 T CA 0.152 62.242 62.100 -0.017 0.000 1.107 301 T CB 0.893 69.773 68.868 0.020 0.000 0.916 301 T HN 0.280 nan 8.240 nan 0.000 0.517 302 T N 4.423 118.952 114.554 -0.041 0.000 2.824 302 T HA 0.592 4.942 4.350 0.000 0.000 0.280 302 T C -0.310 174.340 174.700 -0.083 0.000 0.995 302 T CA -0.578 61.505 62.100 -0.028 0.000 1.009 302 T CB 0.510 69.393 68.868 0.024 0.000 0.955 302 T HN 0.321 nan 8.240 nan 0.000 0.452 303 L N 2.921 124.051 121.223 -0.155 0.000 2.346 303 L HA 0.733 5.073 4.340 0.000 0.000 0.276 303 L C -0.062 176.364 176.870 -0.740 0.000 1.006 303 L CA -0.660 53.997 54.840 -0.305 0.000 0.817 303 L CB 1.865 43.831 42.059 -0.155 0.000 1.272 303 L HN 0.623 nan 8.230 nan 0.000 0.421 304 E N 2.086 121.868 120.200 -0.697 0.000 2.378 304 E HA 0.417 4.767 4.350 0.000 0.000 0.283 304 E C -1.875 174.517 176.600 -0.345 0.000 0.979 304 E CA -0.567 55.364 56.400 -0.782 0.000 0.795 304 E CB 1.910 31.360 29.700 -0.417 0.000 1.221 304 E HN 0.320 nan 8.360 nan 0.000 0.428 305 F N 1.038 121.055 119.950 0.112 0.000 2.403 305 F HA 0.352 4.879 4.527 0.000 0.000 0.326 305 F C 1.104 176.992 175.800 0.147 0.000 1.081 305 F CA -0.383 57.742 58.000 0.210 0.000 1.041 305 F CB 1.751 40.968 39.000 0.361 0.000 1.234 305 F HN 0.408 nan 8.300 nan 0.000 0.503 306 T N -0.800 113.960 114.554 0.343 0.000 2.904 306 T HA 0.213 4.564 4.350 0.000 0.000 0.290 306 T C -2.100 172.704 174.700 0.173 0.000 1.018 306 T CA -1.670 60.538 62.100 0.180 0.000 1.075 306 T CB 1.385 70.325 68.868 0.119 0.000 0.986 306 T HN 0.258 nan 8.240 nan 0.000 0.523 307 P HA -0.058 nan 4.420 nan 0.000 0.217 307 P C 1.562 178.890 177.300 0.046 0.000 1.148 307 P CA 1.420 64.559 63.100 0.065 0.000 0.828 307 P CB -0.213 31.491 31.700 0.006 0.000 0.783 308 A N -0.095 122.750 122.820 0.041 0.000 1.898 308 A HA -0.212 4.108 4.320 0.000 0.000 0.216 308 A C 2.105 179.691 177.584 0.004 0.000 1.181 308 A CA 1.519 53.567 52.037 0.018 0.000 0.620 308 A CB -1.080 17.932 19.000 0.020 0.000 0.819 308 A HN 0.181 nan 8.150 nan 0.000 0.442 309 E N 0.003 120.232 120.200 0.048 0.000 2.110 309 E HA -0.147 4.203 4.350 0.000 0.000 0.193 309 E C 2.087 178.609 176.600 -0.131 0.000 0.988 309 E CA 1.616 58.021 56.400 0.008 0.000 0.804 309 E CB -0.430 29.373 29.700 0.171 0.000 0.745 309 E HN 0.649 nan 8.360 nan 0.000 0.458 310 V N -0.703 119.186 119.914 -0.041 0.000 2.323 310 V HA -0.076 4.044 4.120 0.000 0.000 0.244 310 V C 2.370 178.385 176.094 -0.131 0.000 1.041 310 V CA 1.506 63.762 62.300 -0.073 0.000 1.025 310 V CB -0.963 30.912 31.823 0.087 0.000 0.656 310 V HN 0.198 nan 8.190 nan 0.000 0.451 311 A N 0.856 123.631 122.820 -0.076 0.000 1.933 311 A HA 0.045 4.365 4.320 0.000 0.000 0.218 311 A C 2.428 179.934 177.584 -0.131 0.000 1.175 311 A CA 2.386 54.376 52.037 -0.078 0.000 0.628 311 A CB -1.031 17.947 19.000 -0.037 0.000 0.814 311 A HN 0.973 nan 8.150 nan 0.000 0.444 312 A N -1.543 121.180 122.820 -0.161 0.000 2.014 312 A HA -0.060 4.260 4.320 0.000 0.000 0.218 312 A C 1.930 179.321 177.584 -0.321 0.000 1.163 312 A CA 1.532 53.455 52.037 -0.190 0.000 0.652 312 A CB -0.201 18.709 19.000 -0.150 0.000 0.808 312 A HN 0.629 nan 8.150 nan 0.000 0.449 313 Q N -1.739 117.742 119.800 -0.531 0.000 2.140 313 Q HA 0.070 4.410 4.340 0.000 0.000 0.227 313 Q C 1.693 177.152 176.000 -0.902 0.000 0.798 313 Q CA 0.211 55.468 55.803 -0.910 0.000 0.987 313 Q CB 0.510 28.261 28.738 -1.645 0.000 1.161 313 Q HN 0.812 nan 8.270 nan 0.000 0.480 314 R N 0.438 120.660 120.500 -0.462 0.000 2.120 314 R HA -0.125 4.215 4.340 0.000 0.000 0.234 314 R C 1.552 177.807 176.300 -0.076 0.000 1.123 314 R CA 1.240 57.249 56.100 -0.153 0.000 0.975 314 R CB -0.102 30.171 30.300 -0.046 0.000 0.866 314 R HN 0.071 nan 8.270 nan 0.000 0.446 315 Q N 0.961 120.689 119.800 -0.120 0.000 2.079 315 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 315 Q C 2.306 178.289 176.000 -0.028 0.000 0.974 315 Q CA 1.894 57.666 55.803 -0.051 0.000 0.840 315 Q CB -0.334 28.370 28.738 -0.056 0.000 0.898 315 Q HN 0.548 nan 8.270 nan 0.000 0.430 316 A N 0.061 122.816 122.820 -0.108 0.000 1.929 316 A HA -0.131 4.190 4.320 0.000 0.000 0.216 316 A C 1.748 179.409 177.584 0.129 0.000 1.176 316 A CA 0.833 52.846 52.037 -0.041 0.000 0.628 316 A CB -0.742 18.181 19.000 -0.128 0.000 0.816 316 A HN 0.354 nan 8.150 nan 0.000 0.444 317 W N -0.117 121.201 121.300 0.030 0.000 2.388 317 W HA 0.017 4.678 4.660 0.000 0.000 0.294 317 W C 2.002 178.566 176.519 0.076 0.000 1.212 317 W CA 0.204 57.586 57.345 0.060 0.000 1.271 317 W CB -0.945 28.540 29.460 0.041 0.000 1.126 317 W HN 0.275 nan 8.180 nan 0.000 0.535 318 I N -0.319 120.415 120.570 0.273 0.000 2.353 318 I HA -0.282 3.888 4.170 0.000 0.000 0.248 318 I C 2.689 178.967 176.117 0.269 0.000 1.119 318 I CA 1.500 62.941 61.300 0.234 0.000 1.417 318 I CB -0.654 37.427 38.000 0.136 0.000 1.078 318 I HN -0.161 nan 8.210 nan 0.000 0.421 319 S N 0.573 116.373 115.700 0.168 0.000 2.368 319 S HA -0.227 4.243 4.470 0.000 0.000 0.225 319 S C 1.868 176.517 174.600 0.081 0.000 1.030 319 S CA 1.690 59.952 58.200 0.104 0.000 0.999 319 S CB -0.175 63.066 63.200 0.068 0.000 0.844 319 S HN 0.435 nan 8.310 nan 0.000 0.459 320 E N -0.507 119.770 120.200 0.129 0.000 2.072 320 E HA -0.150 4.200 4.350 0.000 0.000 0.191 320 E C 1.686 178.298 176.600 0.021 0.000 0.985 320 E CA 1.290 57.751 56.400 0.103 0.000 0.801 320 E CB -0.324 29.490 29.700 0.190 0.000 0.750 320 E HN 0.798 nan 8.360 nan 0.000 0.452 321 W N 2.834 124.016 121.300 -0.196 0.000 2.317 321 W HA -0.320 4.340 4.660 0.000 0.000 0.318 321 W C 2.373 178.678 176.519 -0.355 0.000 1.227 321 W CA 2.537 59.555 57.345 -0.545 0.000 1.269 321 W CB -0.362 28.659 29.460 -0.732 0.000 1.155 321 W HN 0.036 nan 8.180 nan 0.000 0.484 322 Q N 0.612 120.050 119.800 -0.602 0.000 2.170 322 Q HA -0.220 4.120 4.340 0.000 0.000 0.203 322 Q C 2.259 177.943 176.000 -0.526 0.000 0.976 322 Q CA 2.312 57.572 55.803 -0.905 0.000 0.858 322 Q CB -0.982 27.515 28.738 -0.403 0.000 0.907 322 Q HN 0.516 nan 8.270 nan 0.000 0.433 323 R N -0.048 120.279 120.500 -0.289 0.000 2.092 323 R HA 0.017 4.357 4.340 0.000 0.000 0.231 323 R C 2.032 178.223 176.300 -0.181 0.000 1.119 323 R CA 1.273 57.266 56.100 -0.179 0.000 0.970 323 R CB -0.446 29.803 30.300 -0.085 0.000 0.864 323 R HN 0.412 nan 8.270 nan 0.000 0.440 324 A N 0.455 123.154 122.820 -0.200 0.000 1.968 324 A HA -0.052 4.269 4.320 0.000 0.000 0.217 324 A C 1.924 179.425 177.584 -0.138 0.000 1.169 324 A CA 1.284 53.254 52.037 -0.112 0.000 0.638 324 A CB -0.102 18.902 19.000 0.008 0.000 0.812 324 A HN 0.325 nan 8.150 nan 0.000 0.446 325 V N -3.399 116.320 119.914 -0.325 0.000 3.647 325 V HA 0.278 4.398 4.120 0.000 0.000 0.279 325 V C 0.589 176.549 176.094 -0.223 0.000 1.314 325 V CA 0.361 62.514 62.300 -0.246 0.000 1.125 325 V CB -0.484 31.125 31.823 -0.357 0.000 0.907 325 V HN 0.227 nan 8.190 nan 0.000 0.434 326 S N 0.000 115.556 115.700 -0.241 0.000 2.498 326 S HA 0.000 4.470 4.470 0.000 0.000 0.327 326 S CA 0.000 58.094 58.200 -0.176 0.000 1.107 326 S CB 0.000 63.076 63.200 -0.207 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517