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 3a15_1_B DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ DATA SEQUENCE VVMGYLGVQF RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY DATA SEQUENCE ENLIVVGYWK DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE DATA SEQUENCE QFETLYAFQE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS DATA SEQUENCE GELRVIAGDP AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP DATA SEQUENCE TLQSGMDFLR DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE DATA SEQUENCE RWSESHPTHL RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG DATA SEQUENCE TGMLRDAVTI AE 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.322 174.600 -0.464 0.000 1.055 -9 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 -9 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 -8 S N 1.394 116.902 115.700 -0.320 0.000 2.438 -8 S HA 0.656 5.128 4.470 0.002 0.000 0.293 -8 S C 0.283 174.768 174.600 -0.192 0.000 1.141 -8 S CA -0.131 57.874 58.200 -0.325 0.000 1.080 -8 S CB 0.396 63.532 63.200 -0.106 0.000 0.978 -8 S HN 0.784 nan 8.310 nan 0.000 0.479 -7 G N 2.628 111.319 108.800 -0.183 0.000 2.563 -7 G HA2 0.338 4.299 3.960 0.002 0.000 0.283 -7 G HA3 0.338 4.299 3.960 0.002 0.000 0.283 -7 G C 0.875 175.739 174.900 -0.059 0.000 1.309 -7 G CA -0.603 44.435 45.100 -0.104 0.000 1.022 -7 G HN 0.684 nan 8.290 nan 0.000 0.501 -6 L N -0.628 120.570 121.223 -0.040 0.000 2.042 -6 L HA 0.021 4.362 4.340 0.002 0.000 0.210 -6 L C 1.132 177.994 176.870 -0.013 0.000 1.076 -6 L CA 1.625 56.453 54.840 -0.021 0.000 0.749 -6 L CB -0.097 41.953 42.059 -0.016 0.000 0.893 -6 L HN 0.131 nan 8.230 nan 0.000 0.432 -5 V N 1.393 121.295 119.914 -0.020 0.000 2.250 -5 V HA 0.345 4.467 4.120 0.002 0.000 0.268 -5 V C -2.099 173.982 176.094 -0.022 0.000 1.043 -5 V CA -1.527 60.764 62.300 -0.014 0.000 0.814 -5 V CB 0.098 31.912 31.823 -0.014 0.000 1.072 -5 V HN 0.195 nan 8.190 nan 0.000 0.451 -4 P HA 0.283 nan 4.420 nan 0.000 0.266 -4 P C -0.184 177.119 177.300 0.005 0.000 1.195 -4 P CA 0.006 63.108 63.100 0.004 0.000 0.768 -4 P CB 0.517 32.238 31.700 0.035 0.000 0.838 -3 R N 0.977 121.499 120.500 0.036 0.000 2.888 -3 R HA 0.742 5.083 4.340 0.002 0.000 0.264 -3 R C 0.444 176.768 176.300 0.040 0.000 1.045 -3 R CA -0.505 55.595 56.100 -0.001 0.000 0.962 -3 R CB 0.473 30.753 30.300 -0.034 0.000 1.210 -3 R HN 0.570 nan 8.270 nan 0.000 0.479 -2 G N 0.831 109.609 108.800 -0.037 0.000 2.614 -2 G HA2 -0.454 3.508 3.960 0.002 0.000 0.303 -2 G HA3 -0.454 3.508 3.960 0.002 0.000 0.303 -2 G C 0.830 175.705 174.900 -0.042 0.000 1.270 -2 G CA 1.076 46.155 45.100 -0.034 0.000 0.988 -2 G HN 1.209 nan 8.290 nan 0.000 0.551 -1 S N -0.576 115.049 115.700 -0.125 0.000 2.507 -1 S HA -0.072 4.400 4.470 0.002 0.000 0.235 -1 S C 1.637 176.096 174.600 -0.234 0.000 0.988 -1 S CA 1.817 59.901 58.200 -0.193 0.000 0.944 -1 S CB -0.380 62.663 63.200 -0.262 0.000 0.762 -1 S HN 0.722 nan 8.310 nan 0.000 0.526 0 H N 0.527 119.589 119.070 -0.013 0.000 2.548 0 H HA 0.324 4.881 4.556 0.002 0.000 0.268 0 H C 0.690 176.011 175.328 -0.012 0.000 0.975 0 H CA 0.354 56.395 56.048 -0.012 0.000 1.195 0 H CB -0.170 29.582 29.762 -0.016 0.000 1.397 0 H HN 0.487 nan 8.280 nan 0.000 0.572 1 M N 1.104 120.745 119.600 0.068 0.000 2.226 1 M HA 0.049 4.531 4.480 0.002 0.000 0.324 1 M C 0.762 177.076 176.300 0.025 0.000 1.112 1 M CA 0.248 55.568 55.300 0.033 0.000 1.176 1 M CB 1.064 33.665 32.600 0.002 0.000 1.430 1 M HN 0.061 nan 8.290 nan 0.000 0.462 2 E N 0.615 120.827 120.200 0.020 0.000 2.422 2 E HA 0.075 4.427 4.350 0.002 0.000 0.260 2 E C -0.582 176.026 176.600 0.013 0.000 1.108 2 E CA -0.063 56.349 56.400 0.019 0.000 0.943 2 E CB 0.866 30.582 29.700 0.026 0.000 0.961 2 E HN 0.501 nan 8.360 nan 0.000 0.443 3 S N 0.404 116.109 115.700 0.008 0.000 2.578 3 S HA 0.370 4.842 4.470 0.002 0.000 0.283 3 S C 0.774 175.370 174.600 -0.007 0.000 1.195 3 S CA -0.086 58.115 58.200 0.002 0.000 1.050 3 S CB 1.469 64.663 63.200 -0.010 0.000 1.012 3 S HN 0.564 nan 8.310 nan 0.000 0.511 4 A N 4.365 127.177 122.820 -0.014 0.000 2.019 4 A HA 0.145 4.467 4.320 0.002 0.000 0.219 4 A C 0.789 178.335 177.584 -0.063 0.000 1.164 4 A CA 0.884 52.900 52.037 -0.035 0.000 0.644 4 A CB -0.673 18.299 19.000 -0.047 0.000 0.805 4 A HN 0.805 nan 8.150 nan 0.000 0.449 5 I N 0.885 121.415 120.570 -0.066 0.000 2.352 5 I HA 0.290 4.462 4.170 0.002 0.000 0.290 5 I C 1.156 177.212 176.117 -0.102 0.000 1.036 5 I CA -0.492 60.746 61.300 -0.104 0.000 1.336 5 I CB 1.011 38.953 38.000 -0.096 0.000 1.407 5 I HN 0.218 nan 8.210 nan 0.000 0.497 6 G N 4.186 112.902 108.800 -0.139 0.000 2.391 6 G HA2 -0.084 3.878 3.960 0.002 0.000 0.234 6 G HA3 -0.084 3.878 3.960 0.002 0.000 0.234 6 G C 0.784 175.604 174.900 -0.134 0.000 1.284 6 G CA -0.196 44.840 45.100 -0.107 0.000 0.873 6 G HN 0.879 nan 8.290 nan 0.000 0.549 7 E N 0.697 120.896 120.200 -0.000 0.000 2.097 7 E HA -0.287 4.064 4.350 0.002 0.000 0.196 7 E C 2.070 178.670 176.600 0.001 0.000 1.000 7 E CA 1.730 58.138 56.400 0.013 0.000 0.804 7 E CB -0.078 29.657 29.700 0.058 0.000 0.740 7 E HN 0.814 nan 8.360 nan 0.000 0.454 8 H N -0.465 118.597 119.070 -0.013 0.000 2.546 8 H HA -0.033 4.524 4.556 0.002 0.000 0.277 8 H C 1.638 176.958 175.328 -0.013 0.000 1.004 8 H CA 0.721 56.764 56.048 -0.010 0.000 1.231 8 H CB -0.111 29.647 29.762 -0.006 0.000 1.382 8 H HN 0.284 nan 8.280 nan 0.000 0.580 9 L N 0.530 121.468 121.223 -0.474 0.000 2.640 9 L HA 0.158 4.499 4.340 0.002 0.000 0.230 9 L C 0.487 177.257 176.870 -0.167 0.000 1.123 9 L CA -0.082 54.560 54.840 -0.331 0.000 0.900 9 L CB 0.197 41.997 42.059 -0.432 0.000 1.146 9 L HN 0.090 nan 8.230 nan 0.000 0.484 10 Q N 0.746 120.470 119.800 -0.127 0.000 2.352 10 Q HA 0.300 4.642 4.340 0.002 0.000 0.260 10 Q C -0.398 175.570 176.000 -0.054 0.000 0.976 10 Q CA -0.052 55.704 55.803 -0.078 0.000 0.881 10 Q CB 1.613 30.317 28.738 -0.057 0.000 1.235 10 Q HN 0.405 nan 8.270 nan 0.000 0.419 11 C N -0.258 119.013 119.300 -0.048 0.000 3.318 11 C HA 0.696 5.157 4.460 0.002 0.000 0.322 11 C C -2.791 172.177 174.990 -0.037 0.000 1.398 11 C CA -2.243 56.753 59.018 -0.036 0.000 1.339 11 C CB 0.777 28.497 27.740 -0.034 0.000 1.668 11 C HN 0.630 nan 8.230 nan 0.000 0.462 12 P HA 0.230 nan 4.420 nan 0.000 0.267 12 P C -0.638 176.636 177.300 -0.042 0.000 1.205 12 P CA 0.444 63.525 63.100 -0.032 0.000 0.765 12 P CB 0.342 32.027 31.700 -0.025 0.000 0.828 13 R N 1.580 122.051 120.500 -0.048 0.000 2.370 13 R HA 0.128 4.470 4.340 0.002 0.000 0.309 13 R C 1.469 177.730 176.300 -0.064 0.000 1.059 13 R CA 0.207 56.268 56.100 -0.065 0.000 0.981 13 R CB 0.123 30.382 30.300 -0.068 0.000 0.972 13 R HN 0.559 nan 8.270 nan 0.000 0.437 14 T N 0.053 114.560 114.554 -0.078 0.000 3.051 14 T HA 0.123 4.474 4.350 0.002 0.000 0.255 14 T C 0.832 175.471 174.700 -0.101 0.000 1.085 14 T CA 0.208 62.266 62.100 -0.070 0.000 1.109 14 T CB 0.285 69.120 68.868 -0.056 0.000 0.921 14 T HN 0.304 nan 8.240 nan 0.000 0.488 15 L N 3.581 124.699 121.223 -0.175 0.000 2.277 15 L HA 0.444 4.786 4.340 0.002 0.000 0.284 15 L C 0.425 177.189 176.870 -0.176 0.000 1.028 15 L CA -0.879 53.808 54.840 -0.256 0.000 0.835 15 L CB 1.293 43.020 42.059 -0.552 0.000 1.215 15 L HN 0.277 nan 8.230 nan 0.000 0.425 16 T N 0.079 114.572 114.554 -0.101 0.000 2.874 16 T HA 0.476 4.827 4.350 0.002 0.000 0.281 16 T C 0.451 175.121 174.700 -0.050 0.000 0.994 16 T CA -0.852 61.210 62.100 -0.064 0.000 1.015 16 T CB 1.307 70.152 68.868 -0.038 0.000 1.028 16 T HN 0.426 nan 8.240 nan 0.000 0.523 17 R N 0.177 120.653 120.500 -0.040 0.000 2.649 17 R HA 0.324 4.666 4.340 0.002 0.000 0.270 17 R C 1.541 177.810 176.300 -0.051 0.000 1.105 17 R CA -0.611 55.472 56.100 -0.028 0.000 1.193 17 R CB 0.442 30.723 30.300 -0.032 0.000 1.120 17 R HN 0.838 nan 8.270 nan 0.000 0.561 18 R N -0.619 119.834 120.500 -0.078 0.000 2.393 18 R HA 0.140 4.482 4.340 0.002 0.000 0.244 18 R C -0.065 176.071 176.300 -0.274 0.000 0.920 18 R CA -0.188 55.839 56.100 -0.121 0.000 1.076 18 R CB 0.145 30.418 30.300 -0.045 0.000 1.119 18 R HN 0.325 nan 8.270 nan 0.000 0.524 19 V N -1.536 118.155 119.914 -0.371 0.000 2.769 19 V HA 0.662 4.784 4.120 0.002 0.000 0.312 19 V C -2.480 173.501 176.094 -0.189 0.000 1.061 19 V CA -2.703 59.345 62.300 -0.420 0.000 0.931 19 V CB 1.682 32.967 31.823 -0.896 0.000 1.010 19 V HN -0.006 nan 8.190 nan 0.000 0.433 20 P HA 0.305 nan 4.420 nan 0.000 0.273 20 P C 0.096 177.390 177.300 -0.010 0.000 1.250 20 P CA -0.001 63.072 63.100 -0.044 0.000 0.793 20 P CB 0.833 32.519 31.700 -0.024 0.000 1.011 21 D N -0.453 119.937 120.400 -0.017 0.000 2.182 21 D HA -0.148 4.494 4.640 0.002 0.000 0.201 21 D C 1.650 177.945 176.300 -0.008 0.000 0.986 21 D CA 1.934 55.922 54.000 -0.020 0.000 0.847 21 D CB -0.260 40.516 40.800 -0.040 0.000 0.942 21 D HN 0.539 nan 8.370 nan 0.000 0.467 22 T N -2.471 112.083 114.554 0.001 0.000 3.118 22 T HA -0.138 4.214 4.350 0.002 0.000 0.260 22 T C 0.807 175.499 174.700 -0.013 0.000 1.139 22 T CA -0.262 61.833 62.100 -0.008 0.000 1.085 22 T CB -0.642 68.220 68.868 -0.010 0.000 0.934 22 T HN 0.142 nan 8.240 nan 0.000 0.518 23 Y N 3.192 123.441 120.300 -0.086 0.000 2.810 23 Y HA 0.265 4.817 4.550 0.002 0.000 0.332 23 Y C -0.381 175.464 175.900 -0.091 0.000 1.243 23 Y CA 0.222 58.259 58.100 -0.105 0.000 1.537 23 Y CB 0.071 38.439 38.460 -0.153 0.000 1.265 23 Y HN 0.056 nan 8.280 nan 0.000 0.572 24 T N 9.254 123.199 114.554 -1.015 0.000 2.949 24 T HA 0.301 4.653 4.350 0.002 0.000 0.300 24 T C -2.736 171.346 174.700 -1.029 0.000 0.988 24 T CA -1.272 60.350 62.100 -0.796 0.000 0.993 24 T CB 1.437 70.076 68.868 -0.382 0.000 0.984 24 T HN 0.443 nan 8.240 nan 0.000 0.442 25 P HA 0.251 nan 4.420 nan 0.000 0.272 25 P C -1.951 175.043 177.300 -0.509 0.000 1.223 25 P CA -1.240 61.416 63.100 -0.740 0.000 0.784 25 P CB 0.548 31.731 31.700 -0.862 0.000 0.923 26 P HA 0.096 nan 4.420 nan 0.000 0.240 26 P C -0.241 176.981 177.300 -0.131 0.000 1.190 26 P CA 0.666 63.623 63.100 -0.239 0.000 0.781 26 P CB 0.040 31.681 31.700 -0.099 0.000 0.931 27 F N -1.328 118.552 119.950 -0.117 0.000 2.626 27 F HA 0.790 5.318 4.527 0.003 0.000 0.311 27 F C -3.214 172.547 175.800 -0.064 0.000 1.088 27 F CA -3.564 54.378 58.000 -0.096 0.000 0.949 27 F CB 0.174 39.093 39.000 -0.134 0.000 1.322 27 F HN -0.389 nan 8.300 nan 0.000 0.461 28 P HA 0.391 nan 4.420 nan 0.000 0.284 28 P C -1.087 175.868 177.300 -0.576 0.000 1.253 28 P CA -0.164 62.707 63.100 -0.382 0.000 0.800 28 P CB 1.554 32.913 31.700 -0.568 0.000 0.961 29 M N 1.875 120.901 119.600 -0.955 0.000 2.550 29 M HA 0.465 4.946 4.480 0.002 0.000 0.292 29 M C -0.773 175.040 176.300 -0.811 0.000 1.221 29 M CA -0.322 54.489 55.300 -0.814 0.000 0.873 29 M CB 2.469 34.488 32.600 -0.968 0.000 1.727 29 M HN 0.452 nan 8.290 nan 0.000 0.459 30 W N 1.217 122.431 121.300 -0.144 0.000 2.902 30 W HA 0.795 5.456 4.660 0.002 0.000 0.346 30 W C -0.631 175.884 176.519 -0.007 0.000 1.139 30 W CA -0.807 56.499 57.345 -0.065 0.000 1.139 30 W CB 1.705 31.133 29.460 -0.052 0.000 1.439 30 W HN 0.539 nan 8.180 nan 0.000 0.558 31 V N -0.949 119.120 119.914 0.259 0.000 3.040 31 V HA 0.913 5.034 4.120 0.002 0.000 0.312 31 V C -0.050 176.178 176.094 0.222 0.000 1.115 31 V CA -0.934 61.495 62.300 0.214 0.000 0.998 31 V CB 1.068 32.922 31.823 0.052 0.000 1.042 31 V HN 0.630 nan 8.190 nan 0.000 0.433 32 G N 2.059 111.026 108.800 0.277 0.000 2.442 32 G HA2 0.516 4.478 3.960 0.002 0.000 0.249 32 G HA3 0.516 4.478 3.960 0.002 0.000 0.249 32 G C -0.246 174.704 174.900 0.084 0.000 1.263 32 G CA -0.544 44.643 45.100 0.145 0.000 0.846 32 G HN 0.726 nan 8.290 nan 0.000 0.555 33 R N 0.292 120.820 120.500 0.047 0.000 2.589 33 R HA 0.725 5.066 4.340 0.002 0.000 0.293 33 R C -0.477 175.853 176.300 0.050 0.000 0.963 33 R CA -0.585 55.542 56.100 0.045 0.000 0.905 33 R CB 1.983 32.302 30.300 0.032 0.000 1.144 33 R HN 0.701 nan 8.270 nan 0.000 0.459 34 A N 1.954 124.822 122.820 0.079 0.000 2.547 34 A HA 0.414 4.735 4.320 0.002 0.000 0.297 34 A C -0.869 176.759 177.584 0.074 0.000 1.056 34 A CA -0.932 51.147 52.037 0.071 0.000 0.688 34 A CB 1.327 20.388 19.000 0.101 0.000 1.282 34 A HN 0.721 nan 8.150 nan 0.000 0.400 35 D N 0.326 120.699 120.400 -0.045 0.000 2.398 35 D HA 0.136 4.777 4.640 0.002 0.000 0.264 35 D C 0.390 176.415 176.300 -0.458 0.000 1.263 35 D CA -0.157 53.692 54.000 -0.252 0.000 1.037 35 D CB 0.356 41.050 40.800 -0.177 0.000 1.101 35 D HN 0.304 nan 8.370 nan 0.000 0.551 36 D N -1.481 118.489 120.400 -0.716 0.000 2.378 36 D HA -0.037 4.604 4.640 0.002 0.000 0.222 36 D C 1.749 177.960 176.300 -0.147 0.000 0.980 36 D CA 0.869 54.570 54.000 -0.499 0.000 0.907 36 D CB -0.317 40.280 40.800 -0.338 0.000 0.899 36 D HN 0.467 nan 8.370 nan 0.000 0.527 37 A N 0.005 122.756 122.820 -0.115 0.000 2.067 37 A HA -0.030 4.292 4.320 0.002 0.000 0.219 37 A C 1.397 178.985 177.584 0.007 0.000 1.158 37 A CA 0.124 52.138 52.037 -0.038 0.000 0.661 37 A CB -0.266 18.713 19.000 -0.035 0.000 0.801 37 A HN 0.326 nan 8.150 nan 0.000 0.452 38 L N 0.462 121.700 121.223 0.026 0.000 2.312 38 L HA 0.162 4.504 4.340 0.002 0.000 0.287 38 L C 0.837 177.782 176.870 0.125 0.000 1.091 38 L CA -0.401 54.495 54.840 0.093 0.000 0.846 38 L CB 0.700 42.838 42.059 0.132 0.000 1.219 38 L HN 0.301 nan 8.230 nan 0.000 0.439 39 Q N 2.934 122.803 119.800 0.114 0.000 2.387 39 Q HA 0.141 4.482 4.340 0.002 0.000 0.212 39 Q C -0.113 175.977 176.000 0.151 0.000 0.925 39 Q CA 0.637 56.510 55.803 0.118 0.000 0.901 39 Q CB 0.819 29.603 28.738 0.078 0.000 1.020 39 Q HN 0.725 nan 8.270 nan 0.000 0.545 40 Q N 0.406 120.297 119.800 0.151 0.000 2.364 40 Q HA 0.333 4.674 4.340 0.002 0.000 0.251 40 Q C -1.309 174.778 176.000 0.145 0.000 0.927 40 Q CA -0.356 55.548 55.803 0.169 0.000 0.924 40 Q CB 1.927 30.733 28.738 0.113 0.000 1.419 40 Q HN 0.050 nan 8.270 nan 0.000 0.427 41 V N 0.326 120.344 119.914 0.173 0.000 3.109 41 V HA 0.869 4.990 4.120 0.002 0.000 0.317 41 V C -0.482 175.674 176.094 0.103 0.000 1.074 41 V CA -0.494 61.881 62.300 0.124 0.000 1.033 41 V CB 1.782 33.639 31.823 0.056 0.000 1.111 41 V HN 0.478 nan 8.190 nan 0.000 0.458 42 V N 2.901 122.894 119.914 0.131 0.000 2.540 42 V HA 0.535 4.657 4.120 0.002 0.000 0.302 42 V C -0.210 175.975 176.094 0.152 0.000 1.035 42 V CA -0.415 61.936 62.300 0.085 0.000 0.873 42 V CB 1.602 33.383 31.823 -0.070 0.000 0.992 42 V HN 0.940 nan 8.190 nan 0.000 0.428 43 M N 4.040 123.670 119.600 0.051 0.000 2.044 43 M HA 0.584 5.065 4.480 0.002 0.000 0.333 43 M C 0.318 176.589 176.300 -0.049 0.000 1.004 43 M CA -0.111 55.128 55.300 -0.102 0.000 0.954 43 M CB 1.683 34.319 32.600 0.060 0.000 1.468 43 M HN 0.751 nan 8.290 nan 0.000 0.414 44 G N 2.932 111.683 108.800 -0.083 0.000 2.468 44 G HA2 0.564 4.525 3.960 0.002 0.000 0.315 44 G HA3 0.564 4.525 3.960 0.002 0.000 0.315 44 G C -1.565 173.330 174.900 -0.008 0.000 1.203 44 G CA -0.250 44.890 45.100 0.066 0.000 0.962 44 G HN 0.561 nan 8.290 nan 0.000 0.476 45 Y N 2.458 122.843 120.300 0.141 0.000 2.404 45 Y HA 0.416 4.968 4.550 0.002 0.000 0.344 45 Y C -0.199 175.824 175.900 0.205 0.000 0.970 45 Y CA -0.892 57.339 58.100 0.218 0.000 1.180 45 Y CB 1.695 40.354 38.460 0.332 0.000 1.138 45 Y HN 0.193 nan 8.280 nan 0.000 0.510 46 L N 3.755 125.111 121.223 0.223 0.000 2.298 46 L HA 0.673 5.014 4.340 0.002 0.000 0.284 46 L C 0.461 177.258 176.870 -0.121 0.000 1.013 46 L CA -0.639 54.232 54.840 0.053 0.000 0.824 46 L CB 1.294 43.403 42.059 0.084 0.000 1.221 46 L HN 0.715 nan 8.230 nan 0.000 0.418 47 G N 2.382 110.808 108.800 -0.623 0.000 2.473 47 G HA2 0.710 4.671 3.960 0.002 0.000 0.321 47 G HA3 0.710 4.671 3.960 0.002 0.000 0.321 47 G C -1.524 173.077 174.900 -0.498 0.000 1.200 47 G CA -0.494 44.011 45.100 -0.993 0.000 0.963 47 G HN 0.256 nan 8.290 nan 0.000 0.483 48 V N 0.592 120.397 119.914 -0.181 0.000 2.577 48 V HA 0.496 4.617 4.120 0.002 0.000 0.303 48 V C -0.321 175.825 176.094 0.085 0.000 1.042 48 V CA -0.692 61.583 62.300 -0.043 0.000 0.872 48 V CB 1.486 33.361 31.823 0.088 0.000 0.998 48 V HN 0.838 nan 8.190 nan 0.000 0.423 49 Q N 4.308 124.156 119.800 0.079 0.000 2.337 49 Q HA 0.785 5.126 4.340 0.002 0.000 0.266 49 Q C -1.686 174.496 176.000 0.304 0.000 1.023 49 Q CA -0.588 55.339 55.803 0.207 0.000 0.829 49 Q CB 2.203 31.079 28.738 0.230 0.000 1.306 49 Q HN 0.738 nan 8.270 nan 0.000 0.449 50 F N 0.962 120.993 119.950 0.136 0.000 2.662 50 F HA 0.632 5.160 4.527 0.002 0.000 0.312 50 F C -0.270 175.568 175.800 0.064 0.000 1.113 50 F CA -1.152 56.909 58.000 0.103 0.000 0.951 50 F CB 1.223 40.239 39.000 0.025 0.000 1.344 50 F HN 0.459 nan 8.300 nan 0.000 0.462 51 R N 0.034 120.541 120.500 0.011 0.000 2.142 51 R HA 0.310 4.651 4.340 0.002 0.000 0.204 51 R C -0.792 175.425 176.300 -0.139 0.000 1.059 51 R CA 0.949 56.826 56.100 -0.372 0.000 1.055 51 R CB -0.070 29.883 30.300 -0.579 0.000 0.976 51 R HN 0.758 nan 8.270 nan 0.000 0.483 52 D N 0.158 120.604 120.400 0.077 0.000 2.198 52 D HA 0.071 4.712 4.640 0.002 0.000 0.247 52 D C 0.453 176.873 176.300 0.201 0.000 1.010 52 D CA -0.369 53.682 54.000 0.085 0.000 0.880 52 D CB 1.674 42.496 40.800 0.038 0.000 1.209 52 D HN -0.063 nan 8.370 nan 0.000 0.451 53 E N 1.183 121.461 120.200 0.131 0.000 2.114 53 E HA -0.244 4.108 4.350 0.002 0.000 0.199 53 E C 0.991 177.632 176.600 0.068 0.000 1.008 53 E CA 1.708 58.184 56.400 0.126 0.000 0.810 53 E CB -0.073 29.668 29.700 0.067 0.000 0.739 53 E HN 0.530 nan 8.360 nan 0.000 0.456 54 D N -0.558 119.867 120.400 0.041 0.000 2.371 54 D HA -0.150 4.491 4.640 0.002 0.000 0.221 54 D C 1.229 177.512 176.300 -0.028 0.000 0.986 54 D CA 0.682 54.684 54.000 0.003 0.000 0.899 54 D CB -0.392 40.411 40.800 0.005 0.000 0.902 54 D HN 0.377 nan 8.370 nan 0.000 0.530 55 Q N -0.580 119.203 119.800 -0.027 0.000 2.408 55 Q HA 0.148 4.489 4.340 0.002 0.000 0.205 55 Q C 1.966 177.700 176.000 -0.443 0.000 0.919 55 Q CA -0.212 55.511 55.803 -0.133 0.000 0.932 55 Q CB 0.304 29.044 28.738 0.003 0.000 1.058 55 Q HN 0.233 nan 8.270 nan 0.000 0.517 56 R N 1.235 121.465 120.500 -0.451 0.000 2.083 56 R HA -0.139 4.203 4.340 0.002 0.000 0.237 56 R C -0.838 175.231 176.300 -0.385 0.000 1.137 56 R CA 1.570 57.295 56.100 -0.625 0.000 0.951 56 R CB -0.712 29.459 30.300 -0.216 0.000 0.851 56 R HN 0.145 nan 8.270 nan 0.000 0.434 57 P HA -0.114 nan 4.420 nan 0.000 0.215 57 P C 0.865 178.088 177.300 -0.129 0.000 1.157 57 P CA 2.031 65.050 63.100 -0.135 0.000 0.868 57 P CB -0.117 31.533 31.700 -0.084 0.000 0.788 58 A N -0.130 122.610 122.820 -0.134 0.000 1.933 58 A HA -0.115 4.206 4.320 0.002 0.000 0.218 58 A C 2.327 179.862 177.584 -0.082 0.000 1.175 58 A CA 2.128 54.121 52.037 -0.074 0.000 0.628 58 A CB -1.611 17.360 19.000 -0.048 0.000 0.814 58 A HN 0.195 nan 8.150 nan 0.000 0.444 59 A N -0.249 122.421 122.820 -0.249 0.000 1.877 59 A HA -0.048 4.274 4.320 0.002 0.000 0.216 59 A C 2.175 179.703 177.584 -0.093 0.000 1.186 59 A CA 1.516 53.411 52.037 -0.236 0.000 0.620 59 A CB -0.619 17.969 19.000 -0.688 0.000 0.822 59 A HN 0.466 nan 8.150 nan 0.000 0.443 60 L N -0.953 120.191 121.223 -0.131 0.000 2.046 60 L HA -0.260 4.081 4.340 0.002 0.000 0.208 60 L C 2.910 179.770 176.870 -0.017 0.000 1.077 60 L CA 1.614 56.423 54.840 -0.051 0.000 0.747 60 L CB -0.550 41.468 42.059 -0.067 0.000 0.896 60 L HN 0.481 nan 8.230 nan 0.000 0.432 61 Q N -0.468 119.325 119.800 -0.012 0.000 2.061 61 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 61 Q C 2.421 178.462 176.000 0.067 0.000 0.984 61 Q CA 1.832 57.648 55.803 0.021 0.000 0.846 61 Q CB -0.294 28.463 28.738 0.032 0.000 0.902 61 Q HN 0.584 nan 8.270 nan 0.000 0.421 62 A N 0.757 123.664 122.820 0.144 0.000 1.902 62 A HA -0.206 4.116 4.320 0.002 0.000 0.217 62 A C 2.011 179.678 177.584 0.138 0.000 1.181 62 A CA 1.436 53.651 52.037 0.296 0.000 0.623 62 A CB -0.583 18.741 19.000 0.540 0.000 0.818 62 A HN 0.447 nan 8.150 nan 0.000 0.443 63 M N -0.682 118.966 119.600 0.079 0.000 2.117 63 M HA -0.184 4.298 4.480 0.002 0.000 0.262 63 M C 2.260 178.497 176.300 -0.105 0.000 1.065 63 M CA 1.649 56.946 55.300 -0.005 0.000 1.114 63 M CB -0.208 32.409 32.600 0.028 0.000 1.361 63 M HN 0.381 nan 8.290 nan 0.000 0.408 64 R N 0.144 120.599 120.500 -0.075 0.000 2.096 64 R HA -0.139 4.202 4.340 0.002 0.000 0.235 64 R C 1.630 177.824 176.300 -0.177 0.000 1.127 64 R CA 1.573 57.609 56.100 -0.107 0.000 0.968 64 R CB -0.556 29.709 30.300 -0.059 0.000 0.861 64 R HN 0.474 nan 8.270 nan 0.000 0.440 65 D N 0.816 121.103 120.400 -0.188 0.000 2.117 65 D HA -0.115 4.526 4.640 0.002 0.000 0.197 65 D C 1.927 177.904 176.300 -0.538 0.000 0.987 65 D CA 1.013 54.821 54.000 -0.320 0.000 0.829 65 D CB -0.157 40.462 40.800 -0.301 0.000 0.961 65 D HN 0.198 nan 8.370 nan 0.000 0.460 66 I N 0.374 120.590 120.570 -0.590 0.000 2.179 66 I HA -0.243 3.929 4.170 0.002 0.000 0.242 66 I C 2.437 178.072 176.117 -0.803 0.000 1.088 66 I CA 0.671 61.561 61.300 -0.683 0.000 1.357 66 I CB -0.181 37.508 38.000 -0.518 0.000 1.051 66 I HN -0.112 nan 8.210 nan 0.000 0.409 67 V N 1.025 120.524 119.914 -0.691 0.000 2.332 67 V HA -0.321 3.800 4.120 0.002 0.000 0.248 67 V C 2.712 178.550 176.094 -0.427 0.000 1.055 67 V CA 2.007 63.872 62.300 -0.724 0.000 1.038 67 V CB -1.075 30.512 31.823 -0.395 0.000 0.651 67 V HN 0.518 nan 8.190 nan 0.000 0.450 68 A N 0.577 123.229 122.820 -0.281 0.000 1.940 68 A HA -0.137 4.184 4.320 0.002 0.000 0.219 68 A C 2.390 179.926 177.584 -0.081 0.000 1.176 68 A CA 1.939 53.889 52.037 -0.146 0.000 0.631 68 A CB -1.184 17.736 19.000 -0.134 0.000 0.814 68 A HN 0.560 nan 8.150 nan 0.000 0.446 69 G N -1.688 107.035 108.800 -0.129 0.000 2.470 69 G HA2 -0.109 3.852 3.960 0.002 0.000 0.220 69 G HA3 -0.109 3.852 3.960 0.002 0.000 0.220 69 G C 1.127 176.316 174.900 0.481 0.000 1.121 69 G CA 0.785 45.943 45.100 0.096 0.000 0.766 69 G HN 0.399 nan 8.290 nan 0.000 0.553 70 F N 1.400 121.386 119.950 0.060 0.000 2.502 70 F HA 0.082 4.611 4.527 0.002 0.000 0.298 70 F C 1.788 177.558 175.800 -0.049 0.000 1.111 70 F CA -0.067 57.877 58.000 -0.094 0.000 1.445 70 F CB -0.152 38.612 39.000 -0.393 0.000 1.081 70 F HN 0.128 nan 8.300 nan 0.000 0.558 71 D N 0.181 120.690 120.400 0.182 0.000 2.347 71 D HA 0.014 4.655 4.640 0.002 0.000 0.215 71 D C 1.106 177.482 176.300 0.125 0.000 0.976 71 D CA 0.397 54.462 54.000 0.108 0.000 0.884 71 D CB 0.168 41.008 40.800 0.067 0.000 0.915 71 D HN 0.152 nan 8.370 nan 0.000 0.526 72 L N 1.026 122.374 121.223 0.208 0.000 2.466 72 L HA 0.216 4.558 4.340 0.002 0.000 0.257 72 L C -1.894 175.112 176.870 0.226 0.000 1.189 72 L CA -1.780 53.184 54.840 0.205 0.000 0.813 72 L CB -0.140 42.058 42.059 0.232 0.000 1.118 72 L HN -0.282 nan 8.230 nan 0.000 0.471 73 P HA -0.046 nan 4.420 nan 0.000 0.265 73 P C -0.364 177.099 177.300 0.272 0.000 1.187 73 P CA 0.424 63.626 63.100 0.169 0.000 0.766 73 P CB 0.258 32.034 31.700 0.126 0.000 0.820 74 D N -0.251 120.281 120.400 0.219 0.000 3.079 74 D HA -0.127 4.514 4.640 0.002 0.000 0.214 74 D C 0.842 177.338 176.300 0.327 0.000 1.145 74 D CA 1.531 55.703 54.000 0.287 0.000 0.958 74 D CB -1.361 39.638 40.800 0.331 0.000 1.117 74 D HN 0.605 nan 8.370 nan 0.000 0.416 75 G N 0.958 109.840 108.800 0.136 0.000 2.699 75 G HA2 0.351 4.312 3.960 0.002 0.000 0.246 75 G HA3 0.351 4.312 3.960 0.002 0.000 0.246 75 G C -2.154 172.287 174.900 -0.765 0.000 1.219 75 G CA -0.569 44.324 45.100 -0.344 0.000 0.866 75 G HN 0.025 nan 8.290 nan 0.000 0.572 76 P HA 0.206 nan 4.420 nan 0.000 0.272 76 P C 0.403 177.157 177.300 -0.910 0.000 1.223 76 P CA 0.145 62.029 63.100 -2.027 0.000 0.784 76 P CB 1.437 31.548 31.700 -2.650 0.000 0.923 77 A N 1.521 123.985 122.820 -0.593 0.000 2.119 77 A HA -0.035 4.287 4.320 0.002 0.000 0.216 77 A C 0.775 178.273 177.584 -0.144 0.000 1.152 77 A CA 1.401 53.276 52.037 -0.271 0.000 0.708 77 A CB -0.896 18.005 19.000 -0.165 0.000 0.805 77 A HN 0.765 nan 8.150 nan 0.000 0.460 78 H N -0.815 118.072 119.070 -0.304 0.000 3.046 78 H HA 0.568 5.125 4.556 0.002 0.000 0.361 78 H C -0.946 174.309 175.328 -0.121 0.000 1.235 78 H CA -0.691 55.243 56.048 -0.190 0.000 1.146 78 H CB 1.070 30.734 29.762 -0.163 0.000 1.859 78 H HN 0.376 nan 8.280 nan 0.000 0.548 79 H N 1.339 119.948 119.070 -0.769 0.000 3.017 79 H HA 0.535 5.093 4.556 0.002 0.000 0.346 79 H C -1.705 173.351 175.328 -0.453 0.000 1.286 79 H CA -0.816 54.950 56.048 -0.470 0.000 1.120 79 H CB 2.146 31.826 29.762 -0.137 0.000 1.860 79 H HN 0.726 nan 8.280 nan 0.000 0.542 80 D N 0.712 121.090 120.400 -0.037 0.000 2.583 80 D HA 0.528 5.170 4.640 0.002 0.000 0.248 80 D C -1.203 175.232 176.300 0.224 0.000 1.209 80 D CA -0.851 53.179 54.000 0.049 0.000 0.848 80 D CB 1.960 42.819 40.800 0.098 0.000 1.431 80 D HN 0.511 nan 8.370 nan 0.000 0.436 81 L N 0.221 121.571 121.223 0.211 0.000 2.365 81 L HA 0.811 5.153 4.340 0.002 0.000 0.273 81 L C -0.217 176.787 176.870 0.222 0.000 1.000 81 L CA -0.720 54.245 54.840 0.210 0.000 0.819 81 L CB 2.008 44.164 42.059 0.162 0.000 1.284 81 L HN 0.805 nan 8.230 nan 0.000 0.418 82 T N -2.645 112.049 114.554 0.234 0.000 2.883 82 T HA 0.498 4.850 4.350 0.002 0.000 0.296 82 T C -1.206 173.680 174.700 0.310 0.000 1.117 82 T CA -0.735 61.499 62.100 0.224 0.000 1.006 82 T CB 2.296 71.210 68.868 0.077 0.000 1.191 82 T HN 0.684 nan 8.240 nan 0.000 0.508 83 H N 1.114 120.328 119.070 0.239 0.000 2.717 83 H HA 0.543 5.101 4.556 0.002 0.000 0.366 83 H C -1.346 174.167 175.328 0.308 0.000 1.132 83 H CA -0.480 55.737 56.048 0.281 0.000 1.180 83 H CB 2.029 32.001 29.762 0.349 0.000 1.678 83 H HN 1.065 nan 8.280 nan 0.000 0.537 84 H N 3.472 122.235 119.070 -0.512 0.000 3.014 84 H HA 0.345 4.902 4.556 0.002 0.000 0.337 84 H C -1.476 173.599 175.328 -0.421 0.000 1.320 84 H CA -0.898 54.941 56.048 -0.348 0.000 1.128 84 H CB 1.230 30.938 29.762 -0.090 0.000 1.862 84 H HN 0.477 nan 8.280 nan 0.000 0.536 85 I N 2.701 123.171 120.570 -0.166 0.000 2.354 85 I HA 0.124 4.295 4.170 0.002 0.000 0.292 85 I C -0.054 176.081 176.117 0.029 0.000 0.989 85 I CA -0.642 60.577 61.300 -0.134 0.000 1.188 85 I CB 1.407 39.406 38.000 -0.002 0.000 1.342 85 I HN 0.592 nan 8.210 nan 0.000 0.457 86 D N 4.347 124.755 120.400 0.013 0.000 2.433 86 D HA 0.018 4.659 4.640 0.002 0.000 0.255 86 D C 0.774 177.125 176.300 0.085 0.000 1.226 86 D CA -0.550 53.528 54.000 0.130 0.000 1.015 86 D CB 0.328 41.226 40.800 0.163 0.000 1.091 86 D HN 0.542 nan 8.370 nan 0.000 0.527 87 N N -0.799 117.940 118.700 0.066 0.000 2.521 87 N HA -0.146 4.595 4.740 0.002 0.000 0.188 87 N C 0.556 176.062 175.510 -0.007 0.000 1.146 87 N CA 0.656 53.721 53.050 0.025 0.000 0.893 87 N CB -0.192 38.298 38.487 0.005 0.000 0.975 87 N HN 0.343 nan 8.380 nan 0.000 0.451 88 Q N -0.539 119.247 119.800 -0.024 0.000 2.319 88 Q HA 0.242 4.583 4.340 0.002 0.000 0.202 88 Q C 0.767 176.791 176.000 0.040 0.000 0.896 88 Q CA 0.483 56.254 55.803 -0.054 0.000 0.942 88 Q CB 0.179 28.722 28.738 -0.325 0.000 1.083 88 Q HN 0.577 nan 8.270 nan 0.000 0.510 89 G N 0.639 109.458 108.800 0.031 0.000 2.159 89 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 89 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 89 G C -0.314 174.533 174.900 -0.089 0.000 0.977 89 G CA -0.070 45.011 45.100 -0.032 0.000 0.652 89 G HN 0.284 nan 8.290 nan 0.000 0.531 90 Y N 1.499 121.709 120.300 -0.150 0.000 2.309 90 Y HA 0.478 5.029 4.550 0.002 0.000 0.327 90 Y C 1.124 176.838 175.900 -0.310 0.000 1.172 90 Y CA -0.491 57.501 58.100 -0.180 0.000 1.280 90 Y CB 0.667 39.110 38.460 -0.029 0.000 1.234 90 Y HN 0.236 nan 8.280 nan 0.000 0.512 91 E N 2.969 122.905 120.200 -0.440 0.000 2.301 91 E HA 0.238 4.590 4.350 0.002 0.000 0.275 91 E C -0.840 175.448 176.600 -0.520 0.000 1.030 91 E CA -0.581 55.422 56.400 -0.662 0.000 0.852 91 E CB 0.740 29.783 29.700 -1.094 0.000 1.060 91 E HN 0.573 nan 8.360 nan 0.000 0.401 92 N N 2.967 121.392 118.700 -0.459 0.000 2.461 92 N HA 0.269 5.011 4.740 0.002 0.000 0.284 92 N C -1.064 174.442 175.510 -0.005 0.000 1.049 92 N CA -0.392 52.558 53.050 -0.166 0.000 0.889 92 N CB 1.664 39.994 38.487 -0.262 0.000 1.365 92 N HN 0.230 nan 8.380 nan 0.000 0.499 93 L N 3.362 124.694 121.223 0.182 0.000 2.275 93 L HA 0.602 4.944 4.340 0.002 0.000 0.288 93 L C -0.096 176.886 176.870 0.185 0.000 1.046 93 L CA -0.470 54.508 54.840 0.230 0.000 0.805 93 L CB 1.004 43.213 42.059 0.251 0.000 1.193 93 L HN 0.344 nan 8.230 nan 0.000 0.426 94 I N 3.691 124.403 120.570 0.237 0.000 2.447 94 I HA 0.324 4.496 4.170 0.002 0.000 0.287 94 I C -0.546 175.707 176.117 0.227 0.000 1.023 94 I CA -0.793 60.656 61.300 0.248 0.000 1.083 94 I CB 2.357 40.616 38.000 0.432 0.000 1.245 94 I HN 0.205 nan 8.210 nan 0.000 0.434 95 V N 6.977 126.983 119.914 0.154 0.000 2.364 95 V HA 0.262 4.383 4.120 0.002 0.000 0.272 95 V C 0.010 176.195 176.094 0.152 0.000 1.036 95 V CA -0.657 61.724 62.300 0.136 0.000 0.880 95 V CB 1.746 33.556 31.823 -0.023 0.000 0.991 95 V HN 0.489 nan 8.190 nan 0.000 0.460 96 V N 5.451 125.429 119.914 0.106 0.000 2.394 96 V HA 0.881 5.002 4.120 0.002 0.000 0.282 96 V C 0.551 176.497 176.094 -0.247 0.000 1.031 96 V CA 0.198 62.370 62.300 -0.214 0.000 0.881 96 V CB 1.293 32.821 31.823 -0.491 0.000 0.982 96 V HN 0.939 nan 8.190 nan 0.000 0.451 97 G N 5.224 113.759 108.800 -0.443 0.000 2.448 97 G HA2 0.640 4.601 3.960 0.002 0.000 0.324 97 G HA3 0.640 4.601 3.960 0.002 0.000 0.324 97 G C -1.890 172.508 174.900 -0.836 0.000 1.203 97 G CA -0.473 44.154 45.100 -0.788 0.000 0.954 97 G HN 0.661 nan 8.290 nan 0.000 0.480 98 Y N 0.284 120.223 120.300 -0.603 0.000 2.331 98 Y HA 0.449 5.000 4.550 0.002 0.000 0.334 98 Y C -0.275 175.393 175.900 -0.386 0.000 0.960 98 Y CA -0.918 57.016 58.100 -0.277 0.000 1.130 98 Y CB 1.771 40.141 38.460 -0.151 0.000 1.164 98 Y HN 0.430 nan 8.280 nan 0.000 0.458 99 W N 3.324 124.565 121.300 -0.098 0.000 2.606 99 W HA 0.342 5.004 4.660 0.002 0.000 0.332 99 W C 0.796 177.287 176.519 -0.047 0.000 1.052 99 W CA -0.961 56.314 57.345 -0.118 0.000 1.223 99 W CB 2.179 31.538 29.460 -0.168 0.000 1.383 99 W HN 0.574 nan 8.180 nan 0.000 0.524 100 K N 0.617 121.113 120.400 0.161 0.000 2.459 100 K HA -0.059 4.263 4.320 0.002 0.000 0.193 100 K C -0.471 176.193 176.600 0.107 0.000 1.030 100 K CA 0.736 57.087 56.287 0.108 0.000 1.026 100 K CB 0.240 32.773 32.500 0.056 0.000 0.809 100 K HN 0.416 nan 8.250 nan 0.000 0.504 101 D N -1.670 118.801 120.400 0.118 0.000 2.990 101 D HA 0.065 4.706 4.640 0.002 0.000 0.227 101 D C 0.665 176.950 176.300 -0.025 0.000 1.249 101 D CA -0.553 53.477 54.000 0.050 0.000 0.891 101 D CB 1.974 42.800 40.800 0.044 0.000 1.647 101 D HN -0.265 nan 8.370 nan 0.000 0.530 102 V N 2.332 122.182 119.914 -0.108 0.000 2.343 102 V HA -0.163 3.959 4.120 0.002 0.000 0.247 102 V C 2.076 177.893 176.094 -0.462 0.000 1.051 102 V CA 2.037 64.153 62.300 -0.307 0.000 1.036 102 V CB -0.458 31.176 31.823 -0.315 0.000 0.654 102 V HN 0.661 nan 8.190 nan 0.000 0.451 103 S N -0.490 115.047 115.700 -0.272 0.000 2.399 103 S HA -0.198 4.274 4.470 0.002 0.000 0.231 103 S C 2.219 176.780 174.600 -0.065 0.000 1.022 103 S CA 1.612 59.706 58.200 -0.177 0.000 0.983 103 S CB -0.325 62.838 63.200 -0.062 0.000 0.803 103 S HN 0.615 nan 8.310 nan 0.000 0.480 104 S N 1.135 116.813 115.700 -0.037 0.000 2.356 104 S HA -0.161 4.311 4.470 0.002 0.000 0.223 104 S C 2.091 176.694 174.600 0.005 0.000 1.032 104 S CA 1.205 59.441 58.200 0.060 0.000 1.005 104 S CB -0.412 62.877 63.200 0.150 0.000 0.867 104 S HN 0.442 nan 8.310 nan 0.000 0.449 105 Q N 0.058 119.669 119.800 -0.314 0.000 2.096 105 Q HA -0.190 4.152 4.340 0.002 0.000 0.204 105 Q C 1.865 177.785 176.000 -0.134 0.000 0.982 105 Q CA 1.910 57.254 55.803 -0.765 0.000 0.850 105 Q CB -0.525 27.448 28.738 -1.276 0.000 0.901 105 Q HN 0.680 nan 8.270 nan 0.000 0.422 106 H N 0.216 119.176 119.070 -0.184 0.000 2.321 106 H HA -0.024 4.533 4.556 0.002 0.000 0.300 106 H C 2.231 177.548 175.328 -0.019 0.000 1.087 106 H CA 1.642 57.635 56.048 -0.091 0.000 1.319 106 H CB -0.107 29.613 29.762 -0.069 0.000 1.379 106 H HN 0.224 nan 8.280 nan 0.000 0.501 107 R N -0.841 119.752 120.500 0.154 0.000 2.091 107 R HA -0.195 4.147 4.340 0.002 0.000 0.238 107 R C 2.297 178.687 176.300 0.149 0.000 1.136 107 R CA 1.442 57.616 56.100 0.123 0.000 0.959 107 R CB -0.552 29.820 30.300 0.121 0.000 0.856 107 R HN 0.390 nan 8.270 nan 0.000 0.437 108 W N 1.806 123.119 121.300 0.021 0.000 2.355 108 W HA -0.244 4.417 4.660 0.002 0.000 0.309 108 W C 2.540 179.073 176.519 0.023 0.000 1.206 108 W CA 2.122 59.505 57.345 0.063 0.000 1.284 108 W CB -0.430 29.129 29.460 0.165 0.000 1.145 108 W HN 0.092 nan 8.180 nan 0.000 0.502 109 S N -0.802 114.942 115.700 0.073 0.000 2.399 109 S HA -0.229 4.242 4.470 0.002 0.000 0.231 109 S C 1.695 176.175 174.600 -0.200 0.000 1.022 109 S CA 1.957 60.046 58.200 -0.185 0.000 0.983 109 S CB -1.446 61.723 63.200 -0.052 0.000 0.803 109 S HN 0.413 nan 8.310 nan 0.000 0.480 110 T N 0.300 114.790 114.554 -0.106 0.000 3.081 110 T HA 0.182 4.533 4.350 0.002 0.000 0.255 110 T C 0.961 175.611 174.700 -0.083 0.000 1.113 110 T CA 0.288 62.340 62.100 -0.080 0.000 1.082 110 T CB -0.677 68.166 68.868 -0.043 0.000 0.939 110 T HN 0.582 nan 8.240 nan 0.000 0.506 111 S N 1.454 117.085 115.700 -0.115 0.000 2.560 111 S HA 0.105 4.576 4.470 0.002 0.000 0.284 111 S C 1.283 175.816 174.600 -0.111 0.000 1.327 111 S CA -0.157 57.985 58.200 -0.097 0.000 1.055 111 S CB 0.749 63.892 63.200 -0.095 0.000 0.868 111 S HN 0.299 nan 8.310 nan 0.000 0.506 112 T N 4.142 118.659 114.554 -0.062 0.000 2.665 112 T HA -0.067 4.284 4.350 0.002 0.000 0.268 112 T C -0.872 173.798 174.700 -0.050 0.000 1.035 112 T CA 1.944 64.017 62.100 -0.046 0.000 1.151 112 T CB -1.679 67.175 68.868 -0.024 0.000 0.862 112 T HN 0.616 nan 8.240 nan 0.000 0.438 113 P HA 0.002 nan 4.420 nan 0.000 0.216 113 P C 1.338 178.593 177.300 -0.076 0.000 1.150 113 P CA 0.778 63.848 63.100 -0.051 0.000 0.837 113 P CB -0.122 31.544 31.700 -0.057 0.000 0.786 114 I N -0.623 119.823 120.570 -0.206 0.000 2.296 114 I HA -0.047 4.124 4.170 0.002 0.000 0.242 114 I C 2.271 178.324 176.117 -0.105 0.000 1.087 114 I CA 1.269 62.373 61.300 -0.326 0.000 1.393 114 I CB -1.959 35.492 38.000 -0.915 0.000 1.093 114 I HN -0.114 nan 8.210 nan 0.000 0.421 115 A N 1.394 124.148 122.820 -0.110 0.000 1.902 115 A HA -0.201 4.121 4.320 0.002 0.000 0.217 115 A C 2.546 180.167 177.584 0.061 0.000 1.181 115 A CA 2.393 54.434 52.037 0.006 0.000 0.623 115 A CB -0.887 18.096 19.000 -0.028 0.000 0.818 115 A HN 0.561 nan 8.150 nan 0.000 0.443 116 S N -1.980 113.740 115.700 0.033 0.000 2.382 116 S HA -0.239 4.233 4.470 0.002 0.000 0.228 116 S C 1.764 176.395 174.600 0.051 0.000 1.027 116 S CA 1.384 59.599 58.200 0.026 0.000 0.991 116 S CB -0.781 62.428 63.200 0.015 0.000 0.823 116 S HN 0.748 nan 8.310 nan 0.000 0.469 117 W N 1.380 122.643 121.300 -0.062 0.000 2.379 117 W HA 0.053 4.715 4.660 0.002 0.000 0.307 117 W C 2.373 178.862 176.519 -0.050 0.000 1.200 117 W CA 1.159 58.464 57.345 -0.067 0.000 1.297 117 W CB -0.536 28.885 29.460 -0.065 0.000 1.140 117 W HN 0.398 nan 8.180 nan 0.000 0.507 118 W N 1.190 122.506 121.300 0.027 0.000 2.363 118 W HA -0.182 4.480 4.660 0.002 0.000 0.296 118 W C 1.165 177.537 176.519 -0.245 0.000 1.212 118 W CA 1.837 59.107 57.345 -0.126 0.000 1.260 118 W CB -0.155 29.310 29.460 0.008 0.000 1.131 118 W HN 0.004 nan 8.180 nan 0.000 0.530 119 E N 0.133 120.221 120.200 -0.186 0.000 2.478 119 E HA -0.047 4.305 4.350 0.002 0.000 0.194 119 E C 0.962 177.387 176.600 -0.292 0.000 1.045 119 E CA -0.137 56.104 56.400 -0.266 0.000 0.868 119 E CB 0.320 29.956 29.700 -0.107 0.000 0.885 119 E HN -0.125 nan 8.360 nan 0.000 0.505 120 S N 1.042 116.544 115.700 -0.331 0.000 2.572 120 S HA -0.041 4.431 4.470 0.002 0.000 0.279 120 S C 1.187 175.602 174.600 -0.308 0.000 1.341 120 S CA -0.428 57.596 58.200 -0.293 0.000 1.043 120 S CB 0.680 63.683 63.200 -0.329 0.000 0.887 120 S HN 0.050 nan 8.310 nan 0.000 0.516 121 E N 2.668 122.741 120.200 -0.212 0.000 2.265 121 E HA -0.105 4.247 4.350 0.002 0.000 0.196 121 E C 1.231 177.723 176.600 -0.181 0.000 0.996 121 E CA 0.757 57.050 56.400 -0.177 0.000 0.832 121 E CB -0.301 29.328 29.700 -0.118 0.000 0.756 121 E HN 0.657 nan 8.360 nan 0.000 0.491 122 D N 0.668 120.941 120.400 -0.212 0.000 2.182 122 D HA -0.151 4.491 4.640 0.002 0.000 0.201 122 D C 1.789 177.947 176.300 -0.236 0.000 0.986 122 D CA 0.689 54.569 54.000 -0.200 0.000 0.847 122 D CB -0.056 40.611 40.800 -0.221 0.000 0.942 122 D HN 0.068 nan 8.370 nan 0.000 0.467 123 R N 0.135 120.392 120.500 -0.406 0.000 2.152 123 R HA -0.000 4.341 4.340 0.002 0.000 0.232 123 R C 2.389 178.653 176.300 -0.059 0.000 1.117 123 R CA 0.338 56.186 56.100 -0.420 0.000 0.981 123 R CB -0.570 29.237 30.300 -0.821 0.000 0.870 123 R HN 0.339 nan 8.270 nan 0.000 0.451 124 L N 0.478 121.636 121.223 -0.108 0.000 2.209 124 L HA -0.023 4.319 4.340 0.002 0.000 0.207 124 L C 2.324 179.190 176.870 -0.007 0.000 1.094 124 L CA 1.119 55.935 54.840 -0.040 0.000 0.790 124 L CB -0.379 41.636 42.059 -0.074 0.000 0.932 124 L HN 0.172 nan 8.230 nan 0.000 0.447 125 S N -1.687 113.997 115.700 -0.025 0.000 2.489 125 S HA -0.103 4.368 4.470 0.002 0.000 0.228 125 S C 1.419 176.030 174.600 0.019 0.000 0.995 125 S CA 0.506 58.700 58.200 -0.009 0.000 0.934 125 S CB -0.237 62.947 63.200 -0.026 0.000 0.771 125 S HN 0.274 nan 8.310 nan 0.000 0.522 126 D N 2.141 122.570 120.400 0.049 0.000 2.182 126 D HA 0.053 4.694 4.640 0.002 0.000 0.201 126 D C 1.781 178.122 176.300 0.069 0.000 0.986 126 D CA 1.554 55.608 54.000 0.091 0.000 0.847 126 D CB -0.836 40.098 40.800 0.224 0.000 0.942 126 D HN 0.655 nan 8.370 nan 0.000 0.467 127 G N -0.515 108.324 108.800 0.064 0.000 2.184 127 G HA2 -0.297 3.665 3.960 0.002 0.000 0.264 127 G HA3 -0.297 3.665 3.960 0.002 0.000 0.264 127 G C 0.269 175.193 174.900 0.041 0.000 0.975 127 G CA 0.472 45.602 45.100 0.050 0.000 0.642 127 G HN 0.345 nan 8.290 nan 0.000 0.536 128 L N 0.464 121.679 121.223 -0.014 0.000 2.375 128 L HA 0.710 5.051 4.340 0.002 0.000 0.268 128 L C 1.249 177.954 176.870 -0.276 0.000 1.058 128 L CA -0.530 54.208 54.840 -0.169 0.000 0.803 128 L CB 1.380 43.192 42.059 -0.412 0.000 1.212 128 L HN 0.160 nan 8.230 nan 0.000 0.451 129 G N 0.486 109.155 108.800 -0.218 0.000 2.400 129 G HA2 0.602 4.563 3.960 0.002 0.000 0.301 129 G HA3 0.602 4.563 3.960 0.002 0.000 0.301 129 G C -1.210 173.470 174.900 -0.366 0.000 1.154 129 G CA -0.180 44.846 45.100 -0.123 0.000 0.852 129 G HN 0.278 nan 8.290 nan 0.000 0.511 130 F N -0.016 120.076 119.950 0.236 0.000 2.588 130 F HA 0.721 5.249 4.527 0.003 0.000 0.314 130 F C -0.261 175.808 175.800 0.448 0.000 1.069 130 F CA -0.776 57.386 58.000 0.270 0.000 0.931 130 F CB 2.491 41.667 39.000 0.294 0.000 1.260 130 F HN 0.598 nan 8.300 nan 0.000 0.465 131 F N -0.836 119.451 119.950 0.562 0.000 2.668 131 F HA 0.814 5.342 4.527 0.002 0.000 0.309 131 F C -1.515 174.379 175.800 0.158 0.000 1.117 131 F CA -1.444 56.734 58.000 0.296 0.000 0.951 131 F CB 1.841 40.844 39.000 0.005 0.000 1.323 131 F HN 0.325 nan 8.300 nan 0.000 0.451 132 R N 1.468 122.070 120.500 0.170 0.000 2.483 132 R HA 0.374 4.716 4.340 0.002 0.000 0.303 132 R C -1.543 174.797 176.300 0.068 0.000 0.987 132 R CA -0.721 55.373 56.100 -0.010 0.000 0.881 132 R CB 2.214 32.287 30.300 -0.379 0.000 1.177 132 R HN 0.796 nan 8.270 nan 0.000 0.451 133 E N 4.340 124.680 120.200 0.233 0.000 2.183 133 E HA 0.330 4.681 4.350 0.002 0.000 0.250 133 E C -0.606 176.109 176.600 0.191 0.000 0.901 133 E CA -0.237 56.328 56.400 0.274 0.000 0.741 133 E CB 1.539 31.492 29.700 0.421 0.000 1.182 133 E HN 0.372 nan 8.360 nan 0.000 0.425 134 I N 3.783 124.314 120.570 -0.065 0.000 2.382 134 I HA 0.338 4.510 4.170 0.002 0.000 0.286 134 I C -0.316 175.651 176.117 -0.249 0.000 1.002 134 I CA -1.161 60.078 61.300 -0.103 0.000 1.135 134 I CB 1.451 39.361 38.000 -0.150 0.000 1.288 134 I HN 0.199 nan 8.210 nan 0.000 0.448 135 V N 2.701 122.480 119.914 -0.225 0.000 2.876 135 V HA 0.950 5.071 4.120 0.002 0.000 0.312 135 V C -0.356 175.590 176.094 -0.246 0.000 1.085 135 V CA -0.614 61.394 62.300 -0.485 0.000 0.945 135 V CB 1.874 33.037 31.823 -1.099 0.000 1.017 135 V HN 0.779 nan 8.190 nan 0.000 0.428 136 A N 4.579 127.314 122.820 -0.142 0.000 2.943 136 A HA 0.808 5.129 4.320 0.002 0.000 0.327 136 A C -2.752 175.008 177.584 0.293 0.000 1.141 136 A CA -1.438 50.647 52.037 0.081 0.000 0.773 136 A CB 0.669 19.681 19.000 0.021 0.000 1.143 136 A HN 0.738 nan 8.150 nan 0.000 0.463 137 P HA 0.259 nan 4.420 nan 0.000 0.279 137 P C -0.224 177.310 177.300 0.391 0.000 1.239 137 P CA -0.147 63.257 63.100 0.507 0.000 0.789 137 P CB 0.894 32.926 31.700 0.555 0.000 0.933 138 R N 1.666 122.358 120.500 0.320 0.000 2.774 138 R HA 0.237 4.578 4.340 0.002 0.000 0.269 138 R C 1.785 178.271 176.300 0.310 0.000 1.068 138 R CA -0.108 56.150 56.100 0.262 0.000 1.180 138 R CB -0.066 30.340 30.300 0.177 0.000 1.077 138 R HN 0.484 nan 8.270 nan 0.000 0.513 139 A N 1.604 124.557 122.820 0.223 0.000 1.948 139 A HA -0.241 4.080 4.320 0.002 0.000 0.220 139 A C 1.824 179.322 177.584 -0.143 0.000 1.177 139 A CA 2.074 54.152 52.037 0.068 0.000 0.636 139 A CB -0.638 18.417 19.000 0.093 0.000 0.815 139 A HN 0.900 nan 8.150 nan 0.000 0.449 140 E N -0.671 119.519 120.200 -0.016 0.000 2.482 140 E HA -0.110 4.242 4.350 0.002 0.000 0.196 140 E C 1.211 177.850 176.600 0.066 0.000 1.047 140 E CA 0.810 57.194 56.400 -0.027 0.000 0.869 140 E CB -0.176 29.529 29.700 0.008 0.000 0.836 140 E HN 0.759 nan 8.360 nan 0.000 0.520 141 Q N 0.233 120.122 119.800 0.148 0.000 2.198 141 Q HA 0.220 4.561 4.340 0.002 0.000 0.209 141 Q C -0.814 175.452 176.000 0.443 0.000 0.848 141 Q CA -0.257 55.737 55.803 0.318 0.000 0.974 141 Q CB 0.363 29.260 28.738 0.264 0.000 1.115 141 Q HN 0.344 nan 8.270 nan 0.000 0.494 142 F N -0.895 119.078 119.950 0.037 0.000 2.645 142 F HA 0.685 5.213 4.527 0.002 0.000 0.310 142 F C -1.300 174.187 175.800 -0.521 0.000 1.102 142 F CA -1.434 56.417 58.000 -0.248 0.000 0.952 142 F CB 1.304 40.292 39.000 -0.019 0.000 1.326 142 F HN -0.176 nan 8.300 nan 0.000 0.456 143 E N -0.087 119.790 120.200 -0.539 0.000 2.367 143 E HA 0.698 5.049 4.350 0.002 0.000 0.273 143 E C -1.401 175.154 176.600 -0.076 0.000 0.903 143 E CA -0.741 55.392 56.400 -0.446 0.000 0.764 143 E CB 1.972 31.270 29.700 -0.671 0.000 1.252 143 E HN 0.862 nan 8.360 nan 0.000 0.446 144 T N 0.079 114.600 114.554 -0.055 0.000 2.916 144 T HA 0.741 5.092 4.350 0.002 0.000 0.292 144 T C -1.072 173.449 174.700 -0.298 0.000 1.055 144 T CA -0.982 61.056 62.100 -0.104 0.000 1.009 144 T CB 1.234 70.106 68.868 0.007 0.000 1.118 144 T HN 0.536 nan 8.240 nan 0.000 0.497 145 L N 1.885 122.724 121.223 -0.640 0.000 2.516 145 L HA 0.612 4.954 4.340 0.002 0.000 0.267 145 L C -2.152 174.215 176.870 -0.838 0.000 0.957 145 L CA -0.608 53.848 54.840 -0.640 0.000 0.860 145 L CB 1.487 43.140 42.059 -0.677 0.000 1.265 145 L HN 0.833 nan 8.230 nan 0.000 0.403 146 Y N 3.070 123.236 120.300 -0.223 0.000 2.393 146 Y HA 0.643 5.194 4.550 0.002 0.000 0.341 146 Y C 0.759 176.554 175.900 -0.175 0.000 0.988 146 Y CA -0.575 57.295 58.100 -0.383 0.000 1.078 146 Y CB 2.232 40.248 38.460 -0.740 0.000 1.203 146 Y HN 0.646 nan 8.280 nan 0.000 0.453 147 A N 3.869 126.716 122.820 0.044 0.000 2.359 147 A HA 0.430 4.751 4.320 0.002 0.000 0.240 147 A C -0.552 177.384 177.584 0.587 0.000 1.306 147 A CA 0.126 52.390 52.037 0.379 0.000 0.898 147 A CB -1.192 18.070 19.000 0.436 0.000 0.956 147 A HN 0.627 nan 8.150 nan 0.000 0.497 148 F N -5.553 114.618 119.950 0.368 0.000 2.779 148 F HA 0.553 5.081 4.527 0.003 0.000 0.316 148 F C 0.242 175.805 175.800 -0.394 0.000 1.164 148 F CA -0.979 56.983 58.000 -0.062 0.000 0.924 148 F CB 0.773 39.760 39.000 -0.021 0.000 1.348 148 F HN -0.145 nan 8.300 nan 0.000 0.467 149 Q N -0.833 118.725 119.800 -0.404 0.000 2.353 149 Q HA 0.247 4.588 4.340 0.002 0.000 0.240 149 Q C -0.452 175.375 176.000 -0.287 0.000 0.868 149 Q CA 0.063 55.508 55.803 -0.597 0.000 0.944 149 Q CB 0.909 29.143 28.738 -0.840 0.000 1.104 149 Q HN 0.459 nan 8.270 nan 0.000 0.531 150 E N 1.295 121.434 120.200 -0.101 0.000 2.214 150 E HA 0.103 4.455 4.350 0.002 0.000 0.274 150 E C -0.790 175.760 176.600 -0.083 0.000 0.977 150 E CA -0.188 56.140 56.400 -0.120 0.000 0.827 150 E CB 1.033 30.656 29.700 -0.128 0.000 1.130 150 E HN 0.081 nan 8.360 nan 0.000 0.394 151 D N 1.184 121.493 120.400 -0.151 0.000 2.828 151 D HA -0.189 4.452 4.640 0.002 0.000 0.241 151 D C -0.287 175.904 176.300 -0.181 0.000 1.142 151 D CA 0.566 54.461 54.000 -0.174 0.000 0.755 151 D CB -1.314 39.387 40.800 -0.166 0.000 1.014 151 D HN 0.323 nan 8.370 nan 0.000 0.420 152 L N 0.681 121.740 121.223 -0.273 0.000 2.455 152 L HA 0.237 4.578 4.340 0.002 0.000 0.272 152 L C -1.158 175.478 176.870 -0.391 0.000 1.174 152 L CA -1.052 53.553 54.840 -0.392 0.000 0.869 152 L CB -0.035 41.602 42.059 -0.703 0.000 1.130 152 L HN -0.010 nan 8.230 nan 0.000 0.474 153 P HA 0.337 nan 4.420 nan 0.000 0.281 153 P C 0.345 177.435 177.300 -0.349 0.000 1.281 153 P CA 0.143 63.040 63.100 -0.340 0.000 0.811 153 P CB 1.210 32.692 31.700 -0.362 0.000 1.154 154 G N -0.451 108.208 108.800 -0.236 0.000 2.582 154 G HA2 -0.329 3.632 3.960 0.002 0.000 0.288 154 G HA3 -0.329 3.632 3.960 0.002 0.000 0.288 154 G C 0.968 175.270 174.900 -0.996 0.000 1.247 154 G CA 0.269 45.111 45.100 -0.431 0.000 0.972 154 G HN 0.484 nan 8.290 nan 0.000 0.557 155 V N 1.968 121.305 119.914 -0.962 0.000 2.720 155 V HA 0.097 4.219 4.120 0.002 0.000 0.256 155 V C 2.921 178.799 176.094 -0.360 0.000 1.082 155 V CA 3.079 64.914 62.300 -0.775 0.000 1.101 155 V CB -0.953 30.640 31.823 -0.382 0.000 0.693 155 V HN 1.637 nan 8.190 nan 0.000 0.479 156 G N -0.477 108.200 108.800 -0.204 0.000 2.450 156 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 156 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 156 G C 1.711 176.419 174.900 -0.321 0.000 1.130 156 G CA 0.909 45.907 45.100 -0.170 0.000 0.760 156 G HN 0.722 nan 8.290 nan 0.000 0.557 157 A N 0.320 122.859 122.820 -0.469 0.000 2.019 157 A HA 0.103 4.424 4.320 0.002 0.000 0.219 157 A C 2.438 179.810 177.584 -0.354 0.000 1.164 157 A CA 2.094 53.803 52.037 -0.546 0.000 0.644 157 A CB -0.380 17.954 19.000 -1.110 0.000 0.805 157 A HN 0.998 nan 8.150 nan 0.000 0.449 158 V N -3.873 115.880 119.914 -0.268 0.000 3.621 158 V HA 0.330 4.451 4.120 0.002 0.000 0.285 158 V C 0.835 176.883 176.094 -0.077 0.000 1.346 158 V CA -0.093 62.121 62.300 -0.143 0.000 1.104 158 V CB -0.856 30.915 31.823 -0.087 0.000 0.913 158 V HN 0.401 nan 8.190 nan 0.000 0.432 159 M N 0.754 120.307 119.600 -0.078 0.000 2.114 159 M HA 0.329 4.811 4.480 0.002 0.000 0.280 159 M C 0.996 177.267 176.300 -0.048 0.000 1.209 159 M CA -0.186 55.105 55.300 -0.016 0.000 1.044 159 M CB 0.309 32.927 32.600 0.031 0.000 1.404 159 M HN 0.025 nan 8.290 nan 0.000 0.499 160 D N -0.162 120.224 120.400 -0.024 0.000 2.194 160 D HA 0.161 4.803 4.640 0.002 0.000 0.204 160 D C 0.787 177.051 176.300 -0.059 0.000 0.964 160 D CA 1.013 54.990 54.000 -0.038 0.000 0.846 160 D CB 0.211 40.998 40.800 -0.021 0.000 0.962 160 D HN 0.758 nan 8.370 nan 0.000 0.490 161 G N -0.795 107.968 108.800 -0.063 0.000 2.364 161 G HA2 0.380 4.341 3.960 0.002 0.000 0.286 161 G HA3 0.380 4.341 3.960 0.002 0.000 0.286 161 G C -1.859 172.992 174.900 -0.082 0.000 1.241 161 G CA -0.667 44.383 45.100 -0.084 0.000 0.887 161 G HN 0.053 nan 8.290 nan 0.000 0.484 162 I N 0.939 121.461 120.570 -0.080 0.000 2.603 162 I HA 0.680 4.852 4.170 0.002 0.000 0.300 162 I C 0.858 176.989 176.117 0.023 0.000 1.017 162 I CA -0.440 60.823 61.300 -0.062 0.000 1.098 162 I CB 2.085 39.986 38.000 -0.166 0.000 1.279 162 I HN 0.900 nan 8.210 nan 0.000 0.437 163 S N 4.480 120.242 115.700 0.103 0.000 2.641 163 S HA 0.705 5.177 4.470 0.002 0.000 0.261 163 S C 0.486 175.234 174.600 0.246 0.000 1.257 163 S CA -0.186 58.097 58.200 0.137 0.000 0.983 163 S CB 0.603 63.879 63.200 0.127 0.000 0.990 163 S HN 0.918 nan 8.310 nan 0.000 0.572 164 G N -0.596 108.321 108.800 0.195 0.000 2.588 164 G HA2 0.354 4.316 3.960 0.002 0.000 0.278 164 G HA3 0.354 4.316 3.960 0.002 0.000 0.278 164 G C -0.686 174.303 174.900 0.149 0.000 1.307 164 G CA -0.872 44.373 45.100 0.243 0.000 1.016 164 G HN 0.826 nan 8.290 nan 0.000 0.503 165 E N -0.613 119.570 120.200 -0.027 0.000 2.415 165 E HA 0.194 4.545 4.350 0.002 0.000 0.263 165 E C 0.300 176.791 176.600 -0.180 0.000 0.995 165 E CA 0.158 56.332 56.400 -0.376 0.000 0.915 165 E CB 0.712 30.207 29.700 -0.342 0.000 0.951 165 E HN 0.424 nan 8.360 nan 0.000 0.449 166 I N -0.169 120.288 120.570 -0.188 0.000 2.676 166 I HA 0.247 4.419 4.170 0.002 0.000 0.309 166 I C 0.906 177.057 176.117 0.056 0.000 0.990 166 I CA -0.572 60.705 61.300 -0.039 0.000 1.168 166 I CB 1.219 39.204 38.000 -0.024 0.000 1.343 166 I HN 0.392 nan 8.210 nan 0.000 0.482 167 N N 1.363 120.106 118.700 0.071 0.000 2.336 167 N HA -0.036 4.706 4.740 0.002 0.000 0.177 167 N C 0.177 175.820 175.510 0.221 0.000 1.018 167 N CA 0.567 53.691 53.050 0.123 0.000 0.878 167 N CB 0.308 38.859 38.487 0.108 0.000 0.997 167 N HN 0.699 nan 8.380 nan 0.000 0.433 168 E N 0.626 120.917 120.200 0.152 0.000 2.110 168 E HA 0.070 4.421 4.350 0.002 0.000 0.300 168 E C -0.869 175.719 176.600 -0.021 0.000 1.278 168 E CA -0.013 56.452 56.400 0.108 0.000 1.365 168 E CB -0.184 29.549 29.700 0.056 0.000 1.283 168 E HN 0.519 nan 8.360 nan 0.000 0.490 169 H N -2.973 116.019 119.070 -0.130 0.000 2.981 169 H HA 0.652 5.210 4.556 0.002 0.000 0.327 169 H C 0.563 175.764 175.328 -0.212 0.000 1.342 169 H CA -0.709 55.155 56.048 -0.306 0.000 1.123 169 H CB 1.034 30.669 29.762 -0.213 0.000 1.851 169 H HN 0.113 nan 8.280 nan 0.000 0.531 170 G N -0.307 108.313 108.800 -0.299 0.000 2.159 170 G HA2 -0.153 3.809 3.960 0.002 0.000 0.227 170 G HA3 -0.153 3.809 3.960 0.002 0.000 0.227 170 G C -0.668 174.334 174.900 0.170 0.000 0.986 170 G CA 0.253 45.277 45.100 -0.127 0.000 0.651 170 G HN 1.145 nan 8.290 nan 0.000 0.523 171 Y N -3.537 116.735 120.300 -0.045 0.000 2.581 171 Y HA 0.653 5.204 4.550 0.002 0.000 0.337 171 Y C -0.152 175.666 175.900 -0.136 0.000 1.108 171 Y CA -3.325 54.708 58.100 -0.113 0.000 1.033 171 Y CB 0.378 38.746 38.460 -0.153 0.000 1.318 171 Y HN 0.095 nan 8.280 nan 0.000 0.459 172 W N 2.433 123.871 121.300 0.229 0.000 2.264 172 W HA 0.416 5.077 4.660 0.002 0.000 0.331 172 W C 1.137 177.738 176.519 0.136 0.000 1.364 172 W CA 1.653 59.058 57.345 0.100 0.000 1.253 172 W CB 0.650 30.124 29.460 0.023 0.000 1.215 172 W HN 1.163 nan 8.180 nan 0.000 0.561 173 G N 0.179 109.150 108.800 0.284 0.000 2.232 173 G HA2 -0.418 3.543 3.960 0.002 0.000 0.226 173 G HA3 -0.418 3.543 3.960 0.002 0.000 0.226 173 G C 1.323 176.276 174.900 0.087 0.000 0.996 173 G CA 0.388 45.615 45.100 0.211 0.000 0.626 173 G HN 0.712 nan 8.290 nan 0.000 0.509 174 S N 0.252 115.828 115.700 -0.207 0.000 2.383 174 S HA -0.027 4.444 4.470 0.002 0.000 0.227 174 S C 2.359 176.898 174.600 -0.102 0.000 1.026 174 S CA 1.865 59.808 58.200 -0.429 0.000 0.981 174 S CB -0.382 62.182 63.200 -1.060 0.000 0.818 174 S HN 0.921 nan 8.310 nan 0.000 0.472 175 M N 1.786 121.392 119.600 0.011 0.000 2.073 175 M HA -0.205 4.276 4.480 0.002 0.000 0.258 175 M C 2.563 179.018 176.300 0.258 0.000 1.070 175 M CA 2.150 57.534 55.300 0.139 0.000 1.103 175 M CB -0.294 32.408 32.600 0.170 0.000 1.321 175 M HN 0.411 nan 8.290 nan 0.000 0.405 176 R N 0.135 120.764 120.500 0.215 0.000 2.091 176 R HA -0.193 4.148 4.340 0.002 0.000 0.238 176 R C 1.827 178.249 176.300 0.203 0.000 1.136 176 R CA 2.338 58.562 56.100 0.205 0.000 0.959 176 R CB -0.388 29.958 30.300 0.076 0.000 0.856 176 R HN 0.584 nan 8.270 nan 0.000 0.437 177 E N -0.202 120.066 120.200 0.114 0.000 2.153 177 E HA -0.178 4.173 4.350 0.002 0.000 0.194 177 E C 2.085 178.723 176.600 0.063 0.000 0.988 177 E CA 0.982 57.423 56.400 0.068 0.000 0.811 177 E CB 0.026 29.768 29.700 0.070 0.000 0.746 177 E HN 0.379 nan 8.360 nan 0.000 0.466 178 R N 0.003 120.542 120.500 0.065 0.000 2.189 178 R HA -0.020 4.321 4.340 0.002 0.000 0.218 178 R C 0.158 176.422 176.300 -0.059 0.000 1.074 178 R CA 0.231 56.320 56.100 -0.018 0.000 0.991 178 R CB -0.101 30.155 30.300 -0.073 0.000 0.883 178 R HN 0.034 nan 8.270 nan 0.000 0.457 179 F N 1.644 121.553 119.950 -0.069 0.000 2.506 179 F HA 0.112 4.640 4.527 0.002 0.000 0.371 179 F C -1.305 174.430 175.800 -0.108 0.000 1.078 179 F CA -2.260 55.686 58.000 -0.089 0.000 1.195 179 F CB 0.837 39.798 39.000 -0.065 0.000 1.099 179 F HN -0.182 nan 8.300 nan 0.000 0.548 180 P HA -0.203 nan 4.420 nan 0.000 0.218 180 P C 2.000 179.294 177.300 -0.011 0.000 1.148 180 P CA 1.279 64.353 63.100 -0.043 0.000 0.822 180 P CB 0.194 31.823 31.700 -0.117 0.000 0.784 181 I N -0.340 120.254 120.570 0.038 0.000 2.756 181 I HA -0.199 3.972 4.170 0.002 0.000 0.262 181 I C 1.899 177.990 176.117 -0.044 0.000 1.225 181 I CA 1.144 62.448 61.300 0.006 0.000 1.472 181 I CB -0.186 37.833 38.000 0.032 0.000 1.094 181 I HN 0.016 nan 8.210 nan 0.000 0.454 182 S N -0.110 115.571 115.700 -0.032 0.000 2.442 182 S HA -0.245 4.227 4.470 0.002 0.000 0.236 182 S C 1.739 176.235 174.600 -0.174 0.000 1.007 182 S CA 0.943 59.069 58.200 -0.124 0.000 0.965 182 S CB -0.415 62.748 63.200 -0.061 0.000 0.773 182 S HN 0.595 nan 8.310 nan 0.000 0.504 183 Q N 0.846 120.578 119.800 -0.114 0.000 2.234 183 Q HA -0.083 4.259 4.340 0.002 0.000 0.206 183 Q C 1.985 177.897 176.000 -0.148 0.000 0.980 183 Q CA 1.793 57.524 55.803 -0.119 0.000 0.869 183 Q CB -0.292 28.398 28.738 -0.080 0.000 0.912 183 Q HN 0.974 nan 8.270 nan 0.000 0.436 184 T N -4.793 109.669 114.554 -0.152 0.000 3.009 184 T HA 0.124 4.475 4.350 0.002 0.000 0.267 184 T C -0.084 174.513 174.700 -0.171 0.000 0.942 184 T CA -0.450 61.565 62.100 -0.143 0.000 0.883 184 T CB 0.676 69.499 68.868 -0.075 0.000 1.192 184 T HN -0.045 nan 8.240 nan 0.000 0.524 185 D N -0.782 119.498 120.400 -0.199 0.000 2.780 185 D HA 0.286 4.927 4.640 0.002 0.000 0.242 185 D C -0.736 175.447 176.300 -0.194 0.000 1.135 185 D CA -0.642 53.279 54.000 -0.133 0.000 0.859 185 D CB 1.881 42.654 40.800 -0.045 0.000 1.530 185 D HN 0.209 nan 8.370 nan 0.000 0.493 186 W N 2.980 124.261 121.300 -0.032 0.000 2.937 186 W HA 0.136 4.798 4.660 0.002 0.000 0.245 186 W C 1.350 177.823 176.519 -0.077 0.000 1.306 186 W CA -0.170 57.147 57.345 -0.047 0.000 1.470 186 W CB -0.047 29.395 29.460 -0.030 0.000 1.132 186 W HN 0.422 nan 8.180 nan 0.000 0.675 187 M N 1.157 120.819 119.600 0.104 0.000 2.249 187 M HA -0.280 4.201 4.480 0.002 0.000 0.198 187 M C -0.344 175.990 176.300 0.057 0.000 0.394 187 M CA 0.575 55.883 55.300 0.015 0.000 0.427 187 M CB -1.357 31.154 32.600 -0.149 0.000 1.307 187 M HN -0.061 nan 8.290 nan 0.000 0.924 188 Q N 0.478 120.342 119.800 0.107 0.000 2.288 188 Q HA 0.638 4.979 4.340 0.002 0.000 0.254 188 Q C 0.371 176.425 176.000 0.091 0.000 0.932 188 Q CA 0.243 56.096 55.803 0.083 0.000 0.902 188 Q CB 1.285 30.063 28.738 0.066 0.000 1.203 188 Q HN 0.524 nan 8.270 nan 0.000 0.415 189 A N 2.413 125.294 122.820 0.100 0.000 2.462 189 A HA 0.445 4.767 4.320 0.002 0.000 0.243 189 A C 0.007 177.641 177.584 0.082 0.000 1.076 189 A CA 0.045 52.178 52.037 0.160 0.000 0.773 189 A CB 0.209 19.331 19.000 0.203 0.000 1.010 189 A HN 0.785 nan 8.150 nan 0.000 0.493 190 S N 0.465 116.221 115.700 0.094 0.000 2.556 190 S HA 0.875 5.346 4.470 0.002 0.000 0.271 190 S C 0.016 174.591 174.600 -0.041 0.000 1.135 190 S CA 0.073 58.276 58.200 0.006 0.000 0.858 190 S CB 1.098 64.324 63.200 0.045 0.000 1.114 190 S HN 2.768 nan 8.310 nan 0.000 0.468 191 G N 1.037 109.785 108.800 -0.087 0.000 2.698 191 G HA2 0.200 4.162 3.960 0.002 0.000 0.225 191 G HA3 0.200 4.162 3.960 0.002 0.000 0.225 191 G C -1.324 173.446 174.900 -0.217 0.000 1.345 191 G CA -0.193 44.871 45.100 -0.061 0.000 0.871 191 G HN 1.041 nan 8.290 nan 0.000 0.540 192 E N -1.520 118.668 120.200 -0.020 0.000 2.356 192 E HA 0.583 4.935 4.350 0.002 0.000 0.275 192 E C -0.601 176.111 176.600 0.187 0.000 0.904 192 E CA -0.971 55.448 56.400 0.030 0.000 0.757 192 E CB 2.101 31.808 29.700 0.013 0.000 1.232 192 E HN 0.618 nan 8.360 nan 0.000 0.442 193 L N 2.447 123.783 121.223 0.189 0.000 2.477 193 L HA 0.251 4.592 4.340 0.002 0.000 0.272 193 L C -0.413 176.458 176.870 0.001 0.000 1.157 193 L CA 0.939 55.796 54.840 0.028 0.000 0.889 193 L CB -0.092 41.803 42.059 -0.273 0.000 1.158 193 L HN 0.475 nan 8.230 nan 0.000 0.473 194 R N 3.262 123.780 120.500 0.030 0.000 2.575 194 R HA 0.556 4.898 4.340 0.002 0.000 0.293 194 R C -1.484 174.832 176.300 0.027 0.000 0.983 194 R CA -0.780 55.334 56.100 0.023 0.000 0.887 194 R CB 1.506 31.831 30.300 0.040 0.000 1.184 194 R HN 0.400 nan 8.270 nan 0.000 0.445 195 V N 6.980 126.900 119.914 0.009 0.000 2.521 195 V HA 0.065 4.186 4.120 0.002 0.000 0.286 195 V C 1.296 177.408 176.094 0.030 0.000 1.034 195 V CA 0.337 62.649 62.300 0.021 0.000 1.045 195 V CB 0.773 32.596 31.823 0.001 0.000 0.974 195 V HN 0.798 nan 8.190 nan 0.000 0.480 196 I N 1.921 122.517 120.570 0.044 0.000 4.139 196 I HA 0.741 4.912 4.170 0.002 0.000 0.335 196 I C 0.634 176.771 176.117 0.034 0.000 1.327 196 I CA 0.103 61.426 61.300 0.038 0.000 1.112 196 I CB 0.510 38.536 38.000 0.043 0.000 1.058 196 I HN 0.516 nan 8.210 nan 0.000 0.396 197 A N 0.859 123.703 122.820 0.040 0.000 2.517 197 A HA 0.746 5.067 4.320 0.002 0.000 0.297 197 A C 0.152 177.755 177.584 0.031 0.000 1.050 197 A CA -0.068 51.988 52.037 0.031 0.000 0.694 197 A CB 0.580 19.601 19.000 0.035 0.000 1.277 197 A HN 0.940 nan 8.150 nan 0.000 0.400 198 G N 0.700 109.510 108.800 0.017 0.000 2.642 198 G HA2 0.243 4.204 3.960 0.002 0.000 0.231 198 G HA3 0.243 4.204 3.960 0.002 0.000 0.231 198 G C -0.649 174.254 174.900 0.005 0.000 1.338 198 G CA 0.443 45.550 45.100 0.012 0.000 0.883 198 G HN 1.729 nan 8.290 nan 0.000 0.570 199 D N -0.363 120.036 120.400 -0.001 0.000 2.613 199 D HA 0.535 5.176 4.640 0.002 0.000 0.230 199 D C -1.423 174.860 176.300 -0.029 0.000 1.365 199 D CA -1.431 52.560 54.000 -0.015 0.000 0.976 199 D CB 1.609 42.401 40.800 -0.015 0.000 1.415 199 D HN 0.022 nan 8.370 nan 0.000 0.589 200 P HA -0.115 nan 4.420 nan 0.000 0.217 200 P C 1.027 178.281 177.300 -0.077 0.000 1.148 200 P CA 1.368 64.413 63.100 -0.092 0.000 0.834 200 P CB 0.312 31.935 31.700 -0.129 0.000 0.783 201 A N -0.760 122.028 122.820 -0.054 0.000 2.066 201 A HA -0.045 4.277 4.320 0.002 0.000 0.218 201 A C 1.787 179.356 177.584 -0.026 0.000 1.157 201 A CA 1.667 53.679 52.037 -0.041 0.000 0.670 201 A CB -0.994 17.986 19.000 -0.033 0.000 0.804 201 A HN 0.247 nan 8.150 nan 0.000 0.453 202 V N -4.773 115.128 119.914 -0.021 0.000 3.276 202 V HA 0.586 4.707 4.120 0.002 0.000 0.319 202 V C 0.936 177.028 176.094 -0.004 0.000 1.427 202 V CA 0.247 62.541 62.300 -0.010 0.000 1.102 202 V CB -1.043 30.775 31.823 -0.009 0.000 1.020 202 V HN 1.510 nan 8.190 nan 0.000 0.456 203 G N 0.675 109.471 108.800 -0.007 0.000 2.562 203 G HA2 0.253 4.214 3.960 0.002 0.000 0.250 203 G HA3 0.253 4.214 3.960 0.002 0.000 0.250 203 G C 0.932 175.838 174.900 0.010 0.000 1.269 203 G CA 0.180 45.284 45.100 0.006 0.000 0.919 203 G HN 2.436 nan 8.290 nan 0.000 0.574 204 G N -0.896 107.912 108.800 0.013 0.000 2.601 204 G HA2 -0.012 3.950 3.960 0.002 0.000 0.252 204 G HA3 -0.012 3.950 3.960 0.002 0.000 0.252 204 G C 0.160 175.065 174.900 0.009 0.000 1.294 204 G CA 0.870 45.969 45.100 -0.001 0.000 0.912 204 G HN 1.345 nan 8.290 nan 0.000 0.574 205 R N -0.713 119.779 120.500 -0.013 0.000 2.297 205 R HA 0.554 4.896 4.340 0.002 0.000 0.308 205 R C -0.479 175.848 176.300 0.045 0.000 1.029 205 R CA -0.465 55.633 56.100 -0.004 0.000 0.929 205 R CB 1.493 31.753 30.300 -0.068 0.000 1.046 205 R HN 0.460 nan 8.270 nan 0.000 0.461 206 V N 3.521 123.504 119.914 0.115 0.000 2.686 206 V HA 0.375 4.496 4.120 0.002 0.000 0.306 206 V C -0.557 175.665 176.094 0.213 0.000 1.065 206 V CA -0.891 61.492 62.300 0.139 0.000 0.894 206 V CB 2.260 34.161 31.823 0.131 0.000 1.004 206 V HN 0.421 nan 8.190 nan 0.000 0.424 207 V N 4.644 124.653 119.914 0.160 0.000 2.487 207 V HA 0.581 4.702 4.120 0.002 0.000 0.298 207 V C -0.401 175.789 176.094 0.160 0.000 1.028 207 V CA -0.639 61.764 62.300 0.172 0.000 0.860 207 V CB 1.985 33.875 31.823 0.112 0.000 0.991 207 V HN 0.615 nan 8.190 nan 0.000 0.427 208 V N 4.700 124.747 119.914 0.223 0.000 2.417 208 V HA 0.541 4.663 4.120 0.002 0.000 0.291 208 V C 0.053 176.283 176.094 0.227 0.000 1.024 208 V CA -0.828 61.588 62.300 0.194 0.000 0.861 208 V CB 1.880 33.814 31.823 0.186 0.000 0.985 208 V HN 0.877 nan 8.190 nan 0.000 0.436 209 R N 2.800 123.391 120.500 0.152 0.000 2.349 209 R HA 0.616 4.957 4.340 0.002 0.000 0.299 209 R C 0.506 176.921 176.300 0.193 0.000 1.027 209 R CA 0.232 56.415 56.100 0.138 0.000 0.958 209 R CB 1.173 31.528 30.300 0.091 0.000 1.047 209 R HN 0.911 nan 8.270 nan 0.000 0.468 210 G N 1.487 110.423 108.800 0.226 0.000 2.563 210 G HA2 0.294 4.255 3.960 0.002 0.000 0.283 210 G HA3 0.294 4.255 3.960 0.002 0.000 0.283 210 G C -0.939 174.079 174.900 0.197 0.000 1.309 210 G CA -0.380 44.876 45.100 0.259 0.000 1.022 210 G HN 0.837 nan 8.290 nan 0.000 0.501 211 H N -2.615 116.593 119.070 0.231 0.000 2.855 211 H HA 0.557 5.115 4.556 0.002 0.000 0.363 211 H C -1.102 174.357 175.328 0.218 0.000 1.185 211 H CA -1.193 54.969 56.048 0.189 0.000 1.174 211 H CB 0.624 30.483 29.762 0.162 0.000 1.857 211 H HN 0.227 nan 8.280 nan 0.000 0.565 212 D N 1.376 122.002 120.400 0.376 0.000 2.531 212 D HA 0.001 4.642 4.640 0.002 0.000 0.239 212 D C 0.110 176.610 176.300 0.333 0.000 1.144 212 D CA 0.838 55.012 54.000 0.290 0.000 0.869 212 D CB -0.100 40.829 40.800 0.215 0.000 1.160 212 D HN 0.631 nan 8.370 nan 0.000 0.484 213 N N 0.977 119.804 118.700 0.212 0.000 2.747 213 N HA -0.210 4.532 4.740 0.002 0.000 0.249 213 N C -0.167 175.437 175.510 0.157 0.000 1.107 213 N CA 0.354 53.485 53.050 0.134 0.000 0.707 213 N CB -1.392 37.155 38.487 0.099 0.000 1.054 213 N HN 0.539 nan 8.380 nan 0.000 0.555 214 I N 0.591 121.246 120.570 0.141 0.000 2.815 214 I HA 0.049 4.221 4.170 0.002 0.000 0.291 214 I C 1.180 177.387 176.117 0.150 0.000 1.209 214 I CA 0.459 61.870 61.300 0.185 0.000 1.431 214 I CB 0.420 38.563 38.000 0.239 0.000 1.351 214 I HN 0.245 nan 8.210 nan 0.000 0.585 215 A N 7.102 130.032 122.820 0.183 0.000 2.355 215 A HA 0.774 5.095 4.320 0.002 0.000 0.324 215 A C -1.084 176.635 177.584 0.226 0.000 1.117 215 A CA -0.499 51.586 52.037 0.080 0.000 0.785 215 A CB 1.552 20.575 19.000 0.039 0.000 1.254 215 A HN 0.558 nan 8.150 nan 0.000 0.453 216 L N 2.640 123.962 121.223 0.165 0.000 2.376 216 L HA 0.724 5.065 4.340 0.002 0.000 0.275 216 L C -1.081 175.870 176.870 0.136 0.000 0.987 216 L CA -0.382 54.552 54.840 0.157 0.000 0.828 216 L CB 1.327 43.560 42.059 0.291 0.000 1.249 216 L HN 0.689 nan 8.230 nan 0.000 0.409 217 I N 4.945 125.587 120.570 0.119 0.000 2.377 217 I HA 0.543 4.714 4.170 0.002 0.000 0.293 217 I C -0.729 175.473 176.117 0.142 0.000 0.987 217 I CA -0.608 60.745 61.300 0.087 0.000 1.185 217 I CB 0.795 38.804 38.000 0.015 0.000 1.341 217 I HN 0.847 nan 8.210 nan 0.000 0.455 218 R N 5.814 126.419 120.500 0.174 0.000 2.337 218 R HA 0.467 4.809 4.340 0.002 0.000 0.319 218 R C -1.503 174.880 176.300 0.139 0.000 0.954 218 R CA -0.319 55.923 56.100 0.236 0.000 0.840 218 R CB 1.432 31.906 30.300 0.289 0.000 1.164 218 R HN 0.650 nan 8.270 nan 0.000 0.472 219 S N 2.785 118.567 115.700 0.138 0.000 2.605 219 S HA 0.692 5.164 4.470 0.002 0.000 0.308 219 S C -0.716 173.870 174.600 -0.024 0.000 1.113 219 S CA -0.471 57.732 58.200 0.005 0.000 1.049 219 S CB 1.467 64.742 63.200 0.124 0.000 1.001 219 S HN 0.818 nan 8.310 nan 0.000 0.480 220 G N 2.735 111.222 108.800 -0.522 0.000 2.569 220 G HA2 0.682 4.644 3.960 0.002 0.000 0.300 220 G HA3 0.682 4.644 3.960 0.002 0.000 0.300 220 G C -1.888 173.039 174.900 0.046 0.000 1.269 220 G CA -0.726 44.255 45.100 -0.199 0.000 0.959 220 G HN 0.585 nan 8.290 nan 0.000 0.478 221 Q N 0.046 120.052 119.800 0.343 0.000 2.331 221 Q HA 0.531 4.872 4.340 0.002 0.000 0.272 221 Q C -1.659 174.556 176.000 0.357 0.000 1.062 221 Q CA -0.753 55.217 55.803 0.278 0.000 0.806 221 Q CB 3.022 31.827 28.738 0.111 0.000 1.312 221 Q HN 0.532 nan 8.270 nan 0.000 0.431 222 D N 1.422 121.975 120.400 0.255 0.000 2.602 222 D HA 0.311 4.953 4.640 0.002 0.000 0.245 222 D C -1.201 175.167 176.300 0.112 0.000 1.325 222 D CA -0.697 53.363 54.000 0.100 0.000 0.952 222 D CB 0.549 41.351 40.800 0.004 0.000 1.317 222 D HN 0.732 nan 8.370 nan 0.000 0.577 223 W N 3.555 124.787 121.300 -0.112 0.000 2.653 223 W HA 0.607 5.268 4.660 0.002 0.000 0.391 223 W C 0.816 177.325 176.519 -0.016 0.000 0.962 223 W CA -0.069 57.235 57.345 -0.068 0.000 1.900 223 W CB -0.207 29.225 29.460 -0.046 0.000 1.176 223 W HN 0.337 nan 8.180 nan 0.000 0.582 224 A N 1.155 123.767 122.820 -0.347 0.000 1.902 224 A HA -0.174 4.147 4.320 0.002 0.000 0.217 224 A C 1.544 179.053 177.584 -0.125 0.000 1.181 224 A CA 2.128 53.972 52.037 -0.321 0.000 0.623 224 A CB -0.478 18.339 19.000 -0.305 0.000 0.818 224 A HN 0.272 nan 8.150 nan 0.000 0.443 225 D N -0.746 119.603 120.400 -0.085 0.000 2.402 225 D HA 0.414 5.055 4.640 0.002 0.000 0.216 225 D C 0.482 176.781 176.300 -0.003 0.000 1.128 225 D CA 0.533 54.505 54.000 -0.046 0.000 0.833 225 D CB 0.179 40.937 40.800 -0.070 0.000 0.971 225 D HN 0.423 nan 8.370 nan 0.000 0.503 226 A N 0.787 123.632 122.820 0.041 0.000 2.386 226 A HA 0.201 4.522 4.320 0.002 0.000 0.248 226 A C 0.850 178.481 177.584 0.078 0.000 1.082 226 A CA -0.292 51.790 52.037 0.075 0.000 0.789 226 A CB 0.852 19.937 19.000 0.141 0.000 1.025 226 A HN -0.122 nan 8.150 nan 0.000 0.490 227 E N 0.234 120.473 120.200 0.064 0.000 2.392 227 E HA 0.262 4.613 4.350 0.002 0.000 0.256 227 E C 1.541 178.188 176.600 0.079 0.000 1.145 227 E CA 0.555 56.990 56.400 0.059 0.000 0.929 227 E CB 0.562 30.287 29.700 0.042 0.000 0.998 227 E HN 0.678 nan 8.360 nan 0.000 0.442 228 A N 2.190 125.051 122.820 0.069 0.000 1.917 228 A HA -0.256 4.066 4.320 0.002 0.000 0.219 228 A C 1.597 179.225 177.584 0.073 0.000 1.182 228 A CA 2.324 54.406 52.037 0.075 0.000 0.633 228 A CB -0.569 18.466 19.000 0.058 0.000 0.819 228 A HN 0.722 nan 8.150 nan 0.000 0.448 229 D N -0.316 120.119 120.400 0.058 0.000 2.117 229 D HA -0.191 4.451 4.640 0.002 0.000 0.198 229 D C 1.567 177.903 176.300 0.061 0.000 0.982 229 D CA 1.577 55.607 54.000 0.050 0.000 0.828 229 D CB -0.756 40.066 40.800 0.036 0.000 0.967 229 D HN 0.643 nan 8.370 nan 0.000 0.464 230 E N 0.171 120.416 120.200 0.075 0.000 2.152 230 E HA -0.050 4.301 4.350 0.002 0.000 0.192 230 E C 2.397 179.083 176.600 0.144 0.000 0.983 230 E CA 0.303 56.761 56.400 0.098 0.000 0.818 230 E CB 0.054 29.810 29.700 0.094 0.000 0.758 230 E HN 0.313 nan 8.360 nan 0.000 0.467 231 R N 0.281 120.877 120.500 0.160 0.000 2.096 231 R HA -0.061 4.281 4.340 0.002 0.000 0.235 231 R C 2.482 178.847 176.300 0.109 0.000 1.127 231 R CA 1.228 57.449 56.100 0.201 0.000 0.968 231 R CB -0.123 30.326 30.300 0.248 0.000 0.861 231 R HN -0.024 nan 8.270 nan 0.000 0.440 232 S N 1.104 116.850 115.700 0.077 0.000 2.368 232 S HA -0.091 4.381 4.470 0.002 0.000 0.224 232 S C 1.787 176.395 174.600 0.013 0.000 1.029 232 S CA 0.799 59.018 58.200 0.031 0.000 0.988 232 S CB -0.189 63.030 63.200 0.031 0.000 0.838 232 S HN 0.177 nan 8.310 nan 0.000 0.462 233 L N 0.859 122.109 121.223 0.045 0.000 2.013 233 L HA -0.146 4.196 4.340 0.002 0.000 0.212 233 L C 2.009 178.908 176.870 0.049 0.000 1.073 233 L CA 1.927 56.794 54.840 0.046 0.000 0.753 233 L CB -0.910 41.189 42.059 0.067 0.000 0.890 233 L HN 0.363 nan 8.230 nan 0.000 0.432 234 Y N -0.352 119.919 120.300 -0.048 0.000 2.109 234 Y HA -0.166 4.385 4.550 0.003 0.000 0.285 234 Y C 2.261 178.050 175.900 -0.186 0.000 1.131 234 Y CA 2.077 60.109 58.100 -0.114 0.000 1.121 234 Y CB -0.495 37.853 38.460 -0.186 0.000 0.987 234 Y HN 0.172 nan 8.280 nan 0.000 0.495 235 L N -0.104 120.879 121.223 -0.399 0.000 2.083 235 L HA -0.193 4.148 4.340 0.002 0.000 0.209 235 L C 1.680 178.370 176.870 -0.300 0.000 1.083 235 L CA 1.607 56.172 54.840 -0.458 0.000 0.752 235 L CB -0.392 41.531 42.059 -0.226 0.000 0.899 235 L HN 0.277 nan 8.230 nan 0.000 0.433 236 D N -1.136 119.155 120.400 -0.181 0.000 2.379 236 D HA -0.044 4.597 4.640 0.002 0.000 0.218 236 D C 1.879 178.121 176.300 -0.097 0.000 1.006 236 D CA 0.667 54.601 54.000 -0.110 0.000 0.893 236 D CB 0.305 41.072 40.800 -0.054 0.000 1.019 236 D HN 0.342 nan 8.370 nan 0.000 0.503 237 E N -0.154 119.990 120.200 -0.094 0.000 2.340 237 E HA 0.175 4.526 4.350 0.002 0.000 0.198 237 E C 1.875 178.439 176.600 -0.060 0.000 0.961 237 E CA 0.114 56.482 56.400 -0.054 0.000 0.905 237 E CB 0.990 30.680 29.700 -0.017 0.000 0.884 237 E HN 0.186 nan 8.360 nan 0.000 0.491 238 I N 0.200 120.696 120.570 -0.123 0.000 2.899 238 I HA -0.090 4.082 4.170 0.002 0.000 0.257 238 I C 2.145 178.153 176.117 -0.181 0.000 1.115 238 I CA 0.086 61.331 61.300 -0.091 0.000 1.451 238 I CB 0.088 38.105 38.000 0.028 0.000 1.251 238 I HN 0.052 nan 8.210 nan 0.000 0.456 239 L N 2.720 123.671 121.223 -0.454 0.000 2.012 239 L HA -0.085 4.257 4.340 0.002 0.000 0.210 239 L C -0.686 176.100 176.870 -0.141 0.000 1.073 239 L CA 2.508 57.112 54.840 -0.394 0.000 0.748 239 L CB -1.625 40.027 42.059 -0.678 0.000 0.891 239 L HN 0.045 nan 8.230 nan 0.000 0.431 240 P HA -0.114 nan 4.420 nan 0.000 0.216 240 P C 1.541 178.837 177.300 -0.007 0.000 1.150 240 P CA 1.881 64.956 63.100 -0.041 0.000 0.837 240 P CB -0.142 31.534 31.700 -0.040 0.000 0.786 241 T N -0.243 114.305 114.554 -0.010 0.000 2.812 241 T HA -0.091 4.261 4.350 0.002 0.000 0.264 241 T C 1.654 176.381 174.700 0.046 0.000 1.042 241 T CA 0.756 62.872 62.100 0.028 0.000 1.140 241 T CB -0.914 67.972 68.868 0.030 0.000 0.870 241 T HN -0.005 nan 8.240 nan 0.000 0.445 242 L N 1.572 122.806 121.223 0.018 0.000 2.042 242 L HA -0.110 4.231 4.340 0.002 0.000 0.210 242 L C 2.480 179.268 176.870 -0.137 0.000 1.076 242 L CA 1.902 56.731 54.840 -0.018 0.000 0.749 242 L CB -0.885 41.165 42.059 -0.015 0.000 0.893 242 L HN 0.124 nan 8.230 nan 0.000 0.432 243 Q N -0.734 119.018 119.800 -0.080 0.000 2.050 243 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 243 Q C 2.520 178.535 176.000 0.025 0.000 0.980 243 Q CA 2.248 58.037 55.803 -0.023 0.000 0.840 243 Q CB -0.668 28.129 28.738 0.099 0.000 0.898 243 Q HN 0.606 nan 8.270 nan 0.000 0.424 244 S N -1.037 114.701 115.700 0.064 0.000 2.359 244 S HA -0.137 4.334 4.470 0.002 0.000 0.224 244 S C 1.869 176.576 174.600 0.178 0.000 1.035 244 S CA 1.542 59.813 58.200 0.118 0.000 1.018 244 S CB -0.915 62.355 63.200 0.117 0.000 0.876 244 S HN 0.663 nan 8.310 nan 0.000 0.448 245 G N 1.330 110.241 108.800 0.185 0.000 2.418 245 G HA2 -0.148 3.813 3.960 0.002 0.000 0.217 245 G HA3 -0.148 3.813 3.960 0.002 0.000 0.217 245 G C 1.475 176.490 174.900 0.192 0.000 1.158 245 G CA 0.990 46.271 45.100 0.301 0.000 0.771 245 G HN 0.426 nan 8.290 nan 0.000 0.545 246 M N 1.007 120.610 119.600 0.005 0.000 2.132 246 M HA -0.000 4.481 4.480 0.002 0.000 0.263 246 M C 2.002 178.295 176.300 -0.013 0.000 1.065 246 M CA 0.976 56.218 55.300 -0.097 0.000 1.122 246 M CB -1.007 31.398 32.600 -0.326 0.000 1.365 246 M HN 0.087 nan 8.290 nan 0.000 0.411 247 D N 0.057 120.488 120.400 0.051 0.000 2.117 247 D HA -0.159 4.482 4.640 0.002 0.000 0.197 247 D C 1.781 178.108 176.300 0.045 0.000 0.987 247 D CA 0.970 55.008 54.000 0.064 0.000 0.829 247 D CB -0.474 40.385 40.800 0.098 0.000 0.961 247 D HN 0.304 nan 8.370 nan 0.000 0.460 248 F N 1.285 121.224 119.950 -0.019 0.000 2.069 248 F HA -0.172 4.356 4.527 0.002 0.000 0.298 248 F C 2.101 177.822 175.800 -0.131 0.000 1.113 248 F CA 1.346 59.327 58.000 -0.032 0.000 1.214 248 F CB -0.349 38.646 39.000 -0.008 0.000 0.978 248 F HN -0.101 nan 8.300 nan 0.000 0.474 249 L N 0.026 121.120 121.223 -0.215 0.000 2.083 249 L HA -0.191 4.151 4.340 0.002 0.000 0.209 249 L C 2.714 179.337 176.870 -0.411 0.000 1.083 249 L CA 1.483 56.046 54.840 -0.462 0.000 0.752 249 L CB -0.731 41.033 42.059 -0.491 0.000 0.899 249 L HN 0.149 nan 8.230 nan 0.000 0.433 250 R N 0.126 120.474 120.500 -0.255 0.000 2.096 250 R HA -0.170 4.171 4.340 0.002 0.000 0.235 250 R C 0.962 177.143 176.300 -0.198 0.000 1.127 250 R CA 1.803 57.794 56.100 -0.182 0.000 0.968 250 R CB 0.068 30.323 30.300 -0.074 0.000 0.861 250 R HN 0.342 nan 8.270 nan 0.000 0.440 251 D N -1.192 119.066 120.400 -0.238 0.000 2.441 251 D HA 0.081 4.722 4.640 0.002 0.000 0.210 251 D C -0.025 176.105 176.300 -0.284 0.000 1.102 251 D CA 0.234 54.113 54.000 -0.202 0.000 0.840 251 D CB 0.493 41.217 40.800 -0.126 0.000 0.990 251 D HN 0.189 nan 8.370 nan 0.000 0.505 252 N N 0.186 118.605 118.700 -0.468 0.000 2.451 252 N HA 0.104 4.845 4.740 0.002 0.000 0.271 252 N C 1.378 176.612 175.510 -0.461 0.000 1.410 252 N CA -0.036 52.700 53.050 -0.522 0.000 0.884 252 N CB 1.628 39.557 38.487 -0.929 0.000 1.332 252 N HN 0.025 nan 8.380 nan 0.000 0.498 253 G N 2.616 111.183 108.800 -0.389 0.000 2.480 253 G HA2 -0.175 3.787 3.960 0.002 0.000 0.216 253 G HA3 -0.175 3.787 3.960 0.002 0.000 0.216 253 G C -0.767 173.952 174.900 -0.301 0.000 1.200 253 G CA 0.887 45.748 45.100 -0.398 0.000 0.782 253 G HN 0.239 nan 8.290 nan 0.000 0.554 254 P HA -0.037 nan 4.420 nan 0.000 0.216 254 P C 2.067 179.309 177.300 -0.097 0.000 1.150 254 P CA 1.878 64.906 63.100 -0.121 0.000 0.837 254 P CB -0.144 31.507 31.700 -0.082 0.000 0.786 255 A N -0.507 122.253 122.820 -0.100 0.000 2.015 255 A HA -0.099 4.222 4.320 0.002 0.000 0.219 255 A C 1.992 179.584 177.584 0.014 0.000 1.163 255 A CA 2.039 54.056 52.037 -0.033 0.000 0.646 255 A CB -1.357 17.632 19.000 -0.018 0.000 0.806 255 A HN 0.240 nan 8.150 nan 0.000 0.448 256 V N -5.121 114.781 119.914 -0.021 0.000 3.605 256 V HA 0.576 4.698 4.120 0.002 0.000 0.284 256 V C 1.206 177.350 176.094 0.083 0.000 1.386 256 V CA 0.676 63.038 62.300 0.104 0.000 1.053 256 V CB -0.503 31.460 31.823 0.235 0.000 0.857 256 V HN 1.454 nan 8.190 nan 0.000 0.436 257 G N -0.156 108.580 108.800 -0.107 0.000 2.132 257 G HA2 -0.264 3.698 3.960 0.002 0.000 0.228 257 G HA3 -0.264 3.698 3.960 0.002 0.000 0.228 257 G C 0.112 174.708 174.900 -0.506 0.000 1.000 257 G CA 0.036 45.027 45.100 -0.182 0.000 0.693 257 G HN 1.012 nan 8.290 nan 0.000 0.515 258 C N 1.506 120.311 119.300 -0.826 0.000 2.203 258 C HA 0.677 5.138 4.460 0.002 0.000 0.325 258 C C 1.884 176.479 174.990 -0.658 0.000 1.156 258 C CA -0.883 57.367 59.018 -1.279 0.000 1.597 258 C CB -1.254 25.471 27.740 -1.691 0.000 2.148 258 C HN 0.360 nan 8.230 nan 0.000 0.472 259 Y N 3.165 123.209 120.300 -0.426 0.000 2.224 259 Y HA 0.051 4.603 4.550 0.002 0.000 0.289 259 Y C 1.823 177.534 175.900 -0.315 0.000 1.146 259 Y CA 1.648 59.572 58.100 -0.293 0.000 1.182 259 Y CB -0.187 38.144 38.460 -0.215 0.000 0.983 259 Y HN 0.685 nan 8.280 nan 0.000 0.524 260 S N -0.533 115.067 115.700 -0.166 0.000 2.592 260 S HA 0.423 4.895 4.470 0.002 0.000 0.275 260 S C -1.683 172.815 174.600 -0.170 0.000 1.169 260 S CA -0.880 57.220 58.200 -0.166 0.000 0.958 260 S CB 0.725 63.824 63.200 -0.170 0.000 1.095 260 S HN 0.237 nan 8.310 nan 0.000 0.471 261 N N 2.520 121.112 118.700 -0.180 0.000 2.399 261 N HA 0.564 5.306 4.740 0.002 0.000 0.284 261 N C -1.267 174.192 175.510 -0.085 0.000 1.025 261 N CA -0.503 52.459 53.050 -0.148 0.000 0.885 261 N CB 1.186 39.538 38.487 -0.225 0.000 1.339 261 N HN 0.608 nan 8.380 nan 0.000 0.487 262 R N 2.216 122.679 120.500 -0.062 0.000 2.599 262 R HA 0.458 4.800 4.340 0.002 0.000 0.295 262 R C -1.434 174.858 176.300 -0.013 0.000 0.963 262 R CA -0.774 55.218 56.100 -0.180 0.000 0.883 262 R CB 1.702 31.779 30.300 -0.371 0.000 1.171 262 R HN 0.387 nan 8.270 nan 0.000 0.450 263 F N 4.360 124.191 119.950 -0.198 0.000 2.434 263 F HA 0.396 4.924 4.527 0.002 0.000 0.355 263 F C -0.645 175.113 175.800 -0.071 0.000 1.115 263 F CA -1.117 56.844 58.000 -0.064 0.000 1.010 263 F CB 1.167 40.181 39.000 0.023 0.000 1.234 263 F HN 0.262 nan 8.300 nan 0.000 0.439 264 V N 3.652 123.372 119.914 -0.323 0.000 2.815 264 V HA 0.766 4.888 4.120 0.002 0.000 0.314 264 V C -1.033 174.863 176.094 -0.329 0.000 1.064 264 V CA -0.982 61.145 62.300 -0.289 0.000 0.952 264 V CB 1.908 33.560 31.823 -0.284 0.000 1.020 264 V HN 0.769 nan 8.190 nan 0.000 0.439 265 R N 2.626 123.053 120.500 -0.123 0.000 2.494 265 R HA 0.503 4.845 4.340 0.002 0.000 0.305 265 R C -0.307 176.055 176.300 0.104 0.000 0.959 265 R CA -0.251 55.819 56.100 -0.050 0.000 0.864 265 R CB 0.967 31.172 30.300 -0.160 0.000 1.159 265 R HN 0.951 nan 8.270 nan 0.000 0.446 266 N N 3.140 121.904 118.700 0.107 0.000 2.441 266 N HA 0.215 4.956 4.740 0.002 0.000 0.251 266 N C -0.363 175.279 175.510 0.220 0.000 1.242 266 N CA 0.367 53.517 53.050 0.165 0.000 0.898 266 N CB 0.495 39.074 38.487 0.153 0.000 1.100 266 N HN 0.539 nan 8.380 nan 0.000 0.443 267 I N -2.530 118.162 120.570 0.203 0.000 2.892 267 I HA 0.582 4.754 4.170 0.002 0.000 0.306 267 I C -0.611 175.563 176.117 0.095 0.000 1.078 267 I CA -1.290 60.108 61.300 0.164 0.000 1.032 267 I CB 2.021 40.113 38.000 0.154 0.000 1.229 267 I HN 0.387 nan 8.210 nan 0.000 0.435 268 D N 2.760 123.190 120.400 0.049 0.000 2.433 268 D HA 0.116 4.757 4.640 0.002 0.000 0.255 268 D C 0.801 177.117 176.300 0.026 0.000 1.226 268 D CA -0.475 53.543 54.000 0.029 0.000 1.015 268 D CB 0.939 41.743 40.800 0.006 0.000 1.091 268 D HN 0.626 nan 8.370 nan 0.000 0.527 269 I N -0.342 120.240 120.570 0.020 0.000 2.700 269 I HA -0.167 4.004 4.170 0.002 0.000 0.261 269 I C 0.609 176.722 176.117 -0.006 0.000 1.219 269 I CA 1.287 62.595 61.300 0.013 0.000 1.463 269 I CB -0.396 37.611 38.000 0.011 0.000 1.092 269 I HN 0.256 nan 8.210 nan 0.000 0.452 270 D N 0.050 120.440 120.400 -0.016 0.000 2.349 270 D HA 0.241 4.883 4.640 0.002 0.000 0.214 270 D C 1.717 177.984 176.300 -0.055 0.000 1.063 270 D CA 0.909 54.889 54.000 -0.034 0.000 0.847 270 D CB 0.306 41.084 40.800 -0.038 0.000 0.933 270 D HN 0.379 nan 8.370 nan 0.000 0.513 271 G N 1.068 109.838 108.800 -0.050 0.000 2.157 271 G HA2 -0.241 3.721 3.960 0.002 0.000 0.239 271 G HA3 -0.241 3.721 3.960 0.002 0.000 0.239 271 G C 0.146 174.912 174.900 -0.223 0.000 0.982 271 G CA -0.457 44.588 45.100 -0.091 0.000 0.650 271 G HN 0.196 nan 8.290 nan 0.000 0.527 272 N N 0.297 118.895 118.700 -0.170 0.000 2.518 272 N HA 0.529 5.271 4.740 0.002 0.000 0.283 272 N C 0.056 175.497 175.510 -0.116 0.000 1.119 272 N CA -0.215 52.700 53.050 -0.227 0.000 0.983 272 N CB 0.479 38.895 38.487 -0.118 0.000 1.139 272 N HN 0.002 nan 8.380 nan 0.000 0.465 273 F N 1.202 121.147 119.950 -0.009 0.000 2.518 273 F HA 0.207 4.736 4.527 0.002 0.000 0.359 273 F C 0.991 176.783 175.800 -0.013 0.000 1.118 273 F CA -0.199 57.804 58.000 0.005 0.000 1.287 273 F CB 0.157 39.176 39.000 0.032 0.000 1.132 273 F HN 0.102 nan 8.300 nan 0.000 0.587 274 L N 2.318 123.654 121.223 0.189 0.000 2.313 274 L HA 0.400 4.741 4.340 0.002 0.000 0.268 274 L C 0.056 176.826 176.870 -0.166 0.000 1.010 274 L CA -0.990 53.850 54.840 0.002 0.000 0.814 274 L CB 1.109 43.155 42.059 -0.022 0.000 1.304 274 L HN 0.342 nan 8.230 nan 0.000 0.441 275 D N 2.542 122.689 120.400 -0.422 0.000 3.032 275 D HA 0.401 5.042 4.640 0.002 0.000 0.241 275 D C -0.746 174.626 176.300 -1.546 0.000 1.196 275 D CA 0.364 53.669 54.000 -1.159 0.000 0.927 275 D CB -0.156 39.896 40.800 -1.246 0.000 1.129 275 D HN 0.073 nan 8.370 nan 0.000 0.458 276 L N -0.136 120.627 121.223 -0.766 0.000 2.424 276 L HA 0.502 4.843 4.340 0.002 0.000 0.258 276 L C 0.056 176.986 176.870 0.100 0.000 0.995 276 L CA -0.679 53.989 54.840 -0.286 0.000 0.821 276 L CB 2.207 44.246 42.059 -0.033 0.000 1.383 276 L HN -0.062 nan 8.230 nan 0.000 0.410 277 S N -0.026 115.897 115.700 0.372 0.000 2.625 277 S HA 0.937 5.409 4.470 0.002 0.000 0.271 277 S C -1.512 173.385 174.600 0.495 0.000 1.161 277 S CA -0.795 57.585 58.200 0.301 0.000 0.820 277 S CB 2.119 65.460 63.200 0.235 0.000 1.137 277 S HN 0.725 nan 8.310 nan 0.000 0.470 278 Y N -1.177 119.280 120.300 0.262 0.000 2.641 278 Y HA 0.575 5.127 4.550 0.002 0.000 0.333 278 Y C -1.009 175.138 175.900 0.412 0.000 1.174 278 Y CA -1.131 57.177 58.100 0.346 0.000 1.057 278 Y CB 0.650 39.301 38.460 0.319 0.000 1.322 278 Y HN 0.873 nan 8.280 nan 0.000 0.457 279 N N 1.549 120.615 118.700 0.610 0.000 2.518 279 N HA 0.467 5.208 4.740 0.002 0.000 0.283 279 N C -1.342 174.423 175.510 0.425 0.000 1.119 279 N CA -0.364 52.952 53.050 0.444 0.000 0.983 279 N CB 0.732 39.398 38.487 0.299 0.000 1.139 279 N HN 0.719 nan 8.380 nan 0.000 0.465 280 I N 2.177 122.914 120.570 0.279 0.000 2.390 280 I HA 0.317 4.489 4.170 0.002 0.000 0.283 280 I C 0.323 176.492 176.117 0.088 0.000 1.016 280 I CA -0.734 60.681 61.300 0.191 0.000 1.151 280 I CB 1.743 39.819 38.000 0.127 0.000 1.293 280 I HN 0.497 nan 8.210 nan 0.000 0.458 281 G N 4.324 113.172 108.800 0.080 0.000 2.557 281 G HA2 0.565 4.527 3.960 0.002 0.000 0.310 281 G HA3 0.565 4.527 3.960 0.002 0.000 0.310 281 G C -1.201 173.746 174.900 0.078 0.000 1.328 281 G CA -0.402 44.755 45.100 0.096 0.000 0.945 281 G HN 0.543 nan 8.290 nan 0.000 0.494 282 H N 0.881 119.941 119.070 -0.017 0.000 2.488 282 H HA 0.519 5.076 4.556 0.002 0.000 0.322 282 H C -1.073 174.186 175.328 -0.114 0.000 1.078 282 H CA -0.086 56.014 56.048 0.087 0.000 1.260 282 H CB 1.257 31.058 29.762 0.065 0.000 1.425 282 H HN 0.578 nan 8.280 nan 0.000 0.471 283 W N 0.891 122.234 121.300 0.071 0.000 2.736 283 W HA 0.504 5.165 4.660 0.002 0.000 0.335 283 W C 0.776 177.154 176.519 -0.234 0.000 1.059 283 W CA -0.767 56.489 57.345 -0.150 0.000 1.226 283 W CB 1.512 30.912 29.460 -0.101 0.000 1.416 283 W HN 0.742 nan 8.180 nan 0.000 0.505 284 A N 1.642 124.232 122.820 -0.384 0.000 2.070 284 A HA 0.097 4.419 4.320 0.002 0.000 0.220 284 A C 0.672 178.359 177.584 0.172 0.000 1.159 284 A CA 1.763 53.631 52.037 -0.282 0.000 0.656 284 A CB -0.452 18.302 19.000 -0.410 0.000 0.800 284 A HN 0.595 nan 8.150 nan 0.000 0.453 285 S N -3.395 112.401 115.700 0.159 0.000 2.567 285 S HA 0.439 4.910 4.470 0.002 0.000 0.270 285 S C 0.066 174.704 174.600 0.063 0.000 1.152 285 S CA -0.168 58.111 58.200 0.131 0.000 0.835 285 S CB 0.625 63.879 63.200 0.090 0.000 1.115 285 S HN 0.405 nan 8.310 nan 0.000 0.459 286 L N 1.498 122.711 121.223 -0.017 0.000 2.131 286 L HA 0.039 4.380 4.340 0.002 0.000 0.210 286 L C 1.521 178.322 176.870 -0.115 0.000 1.092 286 L CA 2.268 57.039 54.840 -0.114 0.000 0.759 286 L CB -1.101 40.845 42.059 -0.189 0.000 0.903 286 L HN 0.875 nan 8.230 nan 0.000 0.435 287 D N -1.212 119.157 120.400 -0.051 0.000 2.117 287 D HA -0.238 4.404 4.640 0.002 0.000 0.197 287 D C 2.107 178.375 176.300 -0.053 0.000 0.987 287 D CA 1.391 55.367 54.000 -0.040 0.000 0.829 287 D CB -0.115 40.673 40.800 -0.019 0.000 0.961 287 D HN 0.474 nan 8.370 nan 0.000 0.460 288 Q N -0.438 119.353 119.800 -0.014 0.000 2.172 288 Q HA -0.044 4.298 4.340 0.002 0.000 0.200 288 Q C 1.964 177.860 176.000 -0.174 0.000 0.964 288 Q CA 0.374 56.212 55.803 0.059 0.000 0.855 288 Q CB -0.009 28.874 28.738 0.242 0.000 0.918 288 Q HN 0.231 nan 8.270 nan 0.000 0.444 289 L N 1.189 122.057 121.223 -0.591 0.000 2.046 289 L HA -0.168 4.173 4.340 0.002 0.000 0.208 289 L C 1.744 178.307 176.870 -0.510 0.000 1.077 289 L CA 1.847 55.935 54.840 -1.253 0.000 0.747 289 L CB -0.313 40.986 42.059 -1.266 0.000 0.896 289 L HN 0.135 nan 8.230 nan 0.000 0.432 290 E N -0.803 119.233 120.200 -0.274 0.000 2.058 290 E HA -0.227 4.124 4.350 0.002 0.000 0.194 290 E C 2.216 178.738 176.600 -0.130 0.000 0.997 290 E CA 1.134 57.459 56.400 -0.125 0.000 0.801 290 E CB -0.116 29.551 29.700 -0.056 0.000 0.746 290 E HN 0.363 nan 8.360 nan 0.000 0.450 291 R N 0.071 120.511 120.500 -0.100 0.000 2.091 291 R HA -0.170 4.171 4.340 0.002 0.000 0.238 291 R C 1.911 178.170 176.300 -0.069 0.000 1.136 291 R CA 1.208 57.258 56.100 -0.083 0.000 0.959 291 R CB -0.957 29.336 30.300 -0.012 0.000 0.856 291 R HN 0.387 nan 8.270 nan 0.000 0.437 292 W N 2.044 123.257 121.300 -0.144 0.000 2.379 292 W HA -0.224 4.438 4.660 0.002 0.000 0.307 292 W C 2.490 178.932 176.519 -0.127 0.000 1.200 292 W CA 2.385 59.698 57.345 -0.053 0.000 1.297 292 W CB -0.418 29.098 29.460 0.093 0.000 1.140 292 W HN 0.203 nan 8.180 nan 0.000 0.507 293 S N 0.434 116.064 115.700 -0.117 0.000 2.400 293 S HA -0.305 4.167 4.470 0.002 0.000 0.232 293 S C 1.560 175.867 174.600 -0.490 0.000 1.025 293 S CA 1.604 59.605 58.200 -0.331 0.000 0.993 293 S CB -1.032 62.084 63.200 -0.139 0.000 0.808 293 S HN 0.675 nan 8.310 nan 0.000 0.478 294 E N 1.109 120.856 120.200 -0.755 0.000 2.479 294 E HA 0.105 4.457 4.350 0.002 0.000 0.193 294 E C 1.430 177.478 176.600 -0.921 0.000 1.049 294 E CA 0.697 56.216 56.400 -1.468 0.000 0.870 294 E CB 0.022 28.824 29.700 -1.497 0.000 0.944 294 E HN 0.717 nan 8.360 nan 0.000 0.492 295 S N -0.875 114.449 115.700 -0.627 0.000 2.691 295 S HA 0.015 4.487 4.470 0.002 0.000 0.258 295 S C 0.650 174.977 174.600 -0.456 0.000 1.078 295 S CA -0.536 57.386 58.200 -0.464 0.000 1.000 295 S CB -0.416 62.587 63.200 -0.328 0.000 0.942 295 S HN 0.327 nan 8.310 nan 0.000 0.521 296 H N 3.490 122.132 119.070 -0.713 0.000 2.803 296 H HA 0.268 4.826 4.556 0.002 0.000 0.330 296 H C -2.015 173.019 175.328 -0.489 0.000 1.057 296 H CA -0.996 54.623 56.048 -0.714 0.000 1.458 296 H CB 1.567 30.592 29.762 -1.228 0.000 1.470 296 H HN 0.084 nan 8.280 nan 0.000 0.560 297 P HA -0.169 nan 4.420 nan 0.000 0.218 297 P C 1.538 178.745 177.300 -0.155 0.000 1.148 297 P CA 2.075 64.966 63.100 -0.350 0.000 0.822 297 P CB 0.130 31.612 31.700 -0.362 0.000 0.784 298 T N -3.533 111.016 114.554 -0.008 0.000 2.643 298 T HA -0.251 4.101 4.350 0.002 0.000 0.264 298 T C 1.914 176.670 174.700 0.093 0.000 1.045 298 T CA 1.251 63.423 62.100 0.119 0.000 1.155 298 T CB -1.551 67.487 68.868 0.284 0.000 0.863 298 T HN 0.178 nan 8.240 nan 0.000 0.420 299 H N 1.307 120.327 119.070 -0.083 0.000 2.387 299 H HA 0.063 4.621 4.556 0.003 0.000 0.299 299 H C 2.287 177.649 175.328 0.056 0.000 1.090 299 H CA 1.417 57.440 56.048 -0.042 0.000 1.332 299 H CB -0.201 29.402 29.762 -0.265 0.000 1.386 299 H HN 0.353 nan 8.280 nan 0.000 0.516 300 L N 0.271 121.447 121.223 -0.078 0.000 2.046 300 L HA -0.178 4.163 4.340 0.002 0.000 0.208 300 L C 3.000 179.904 176.870 0.056 0.000 1.077 300 L CA 1.169 55.989 54.840 -0.034 0.000 0.747 300 L CB -0.437 41.551 42.059 -0.118 0.000 0.896 300 L HN 0.225 nan 8.230 nan 0.000 0.432 301 R N 1.188 121.698 120.500 0.017 0.000 2.073 301 R HA -0.192 4.150 4.340 0.002 0.000 0.234 301 R C 2.382 178.730 176.300 0.079 0.000 1.134 301 R CA 2.089 58.215 56.100 0.043 0.000 0.952 301 R CB -0.330 29.982 30.300 0.020 0.000 0.850 301 R HN 0.516 nan 8.270 nan 0.000 0.433 302 I N -2.134 118.477 120.570 0.068 0.000 2.439 302 I HA -0.123 4.048 4.170 0.002 0.000 0.251 302 I C 2.132 178.333 176.117 0.141 0.000 1.139 302 I CA 1.007 62.366 61.300 0.097 0.000 1.438 302 I CB -0.646 37.417 38.000 0.106 0.000 1.085 302 I HN 0.055 nan 8.210 nan 0.000 0.427 303 F N 2.522 122.410 119.950 -0.103 0.000 2.091 303 F HA -0.250 4.278 4.527 0.002 0.000 0.299 303 F C 2.560 178.478 175.800 0.196 0.000 1.103 303 F CA 2.520 60.513 58.000 -0.012 0.000 1.228 303 F CB -0.515 38.427 39.000 -0.097 0.000 0.984 303 F HN -0.005 nan 8.300 nan 0.000 0.477 304 T N -0.813 113.900 114.554 0.265 0.000 2.821 304 T HA -0.133 4.219 4.350 0.002 0.000 0.267 304 T C 1.867 176.651 174.700 0.141 0.000 1.046 304 T CA 1.861 64.048 62.100 0.145 0.000 1.139 304 T CB -0.389 68.563 68.868 0.140 0.000 0.871 304 T HN 0.347 nan 8.240 nan 0.000 0.454 305 T N 1.345 115.978 114.554 0.132 0.000 2.684 305 T HA -0.076 4.276 4.350 0.002 0.000 0.267 305 T C 1.454 176.207 174.700 0.088 0.000 1.036 305 T CA 1.242 63.400 62.100 0.098 0.000 1.148 305 T CB -0.506 68.419 68.868 0.095 0.000 0.863 305 T HN 0.426 nan 8.240 nan 0.000 0.436 306 F N 0.962 120.906 119.950 -0.011 0.000 2.095 306 F HA -0.087 4.441 4.527 0.003 0.000 0.298 306 F C 1.771 177.445 175.800 -0.210 0.000 1.104 306 F CA 1.203 59.126 58.000 -0.129 0.000 1.232 306 F CB -0.458 38.421 39.000 -0.201 0.000 0.987 306 F HN 0.075 nan 8.300 nan 0.000 0.475 307 F N 0.593 120.445 119.950 -0.164 0.000 2.154 307 F HA -0.206 4.322 4.527 0.002 0.000 0.301 307 F C 2.713 178.418 175.800 -0.158 0.000 1.087 307 F CA 1.935 59.847 58.000 -0.145 0.000 1.274 307 F CB -0.833 38.157 39.000 -0.016 0.000 1.009 307 F HN -0.078 nan 8.300 nan 0.000 0.485 308 R N 0.498 121.029 120.500 0.051 0.000 2.075 308 R HA -0.100 4.242 4.340 0.002 0.000 0.232 308 R C 1.991 178.231 176.300 -0.099 0.000 1.126 308 R CA 1.794 57.893 56.100 -0.002 0.000 0.963 308 R CB -0.246 30.065 30.300 0.019 0.000 0.858 308 R HN 0.312 nan 8.270 nan 0.000 0.435 309 V N -2.798 116.995 119.914 -0.202 0.000 3.650 309 V HA 0.313 4.434 4.120 0.002 0.000 0.271 309 V C 2.003 177.881 176.094 -0.361 0.000 1.281 309 V CA 0.819 62.984 62.300 -0.225 0.000 1.120 309 V CB 0.120 31.837 31.823 -0.176 0.000 0.856 309 V HN 0.260 nan 8.190 nan 0.000 0.443 310 A N 1.541 124.006 122.820 -0.591 0.000 1.903 310 A HA -0.157 4.164 4.320 0.002 0.000 0.219 310 A C 2.532 179.935 177.584 -0.302 0.000 1.191 310 A CA 2.916 54.517 52.037 -0.727 0.000 0.638 310 A CB -1.153 17.296 19.000 -0.919 0.000 0.823 310 A HN 1.072 nan 8.150 nan 0.000 0.451 311 A N -1.020 121.699 122.820 -0.168 0.000 1.908 311 A HA 0.101 4.422 4.320 0.002 0.000 0.218 311 A C 2.296 179.848 177.584 -0.054 0.000 1.181 311 A CA 1.999 53.996 52.037 -0.067 0.000 0.627 311 A CB -1.175 17.805 19.000 -0.034 0.000 0.818 311 A HN 0.930 nan 8.150 nan 0.000 0.445 312 G N -1.413 107.344 108.800 -0.072 0.000 3.042 312 G HA2 0.348 4.309 3.960 0.002 0.000 0.212 312 G HA3 0.348 4.309 3.960 0.002 0.000 0.212 312 G C 0.461 175.338 174.900 -0.039 0.000 1.166 312 G CA -0.413 44.661 45.100 -0.042 0.000 0.767 312 G HN 0.369 nan 8.290 nan 0.000 0.546 313 L N 2.015 123.196 121.223 -0.070 0.000 2.499 313 L HA 0.117 4.459 4.340 0.002 0.000 0.273 313 L C 1.706 178.586 176.870 0.016 0.000 1.195 313 L CA 0.186 55.002 54.840 -0.040 0.000 0.882 313 L CB 1.462 43.472 42.059 -0.081 0.000 1.133 313 L HN 0.335 nan 8.230 nan 0.000 0.483 314 S N 2.152 117.868 115.700 0.027 0.000 2.807 314 S HA 0.116 4.588 4.470 0.002 0.000 0.247 314 S C 1.212 175.830 174.600 0.030 0.000 1.078 314 S CA -0.367 57.852 58.200 0.031 0.000 0.867 314 S CB 0.411 63.623 63.200 0.020 0.000 0.797 314 S HN 0.670 nan 8.310 nan 0.000 0.515 315 K N -0.033 120.385 120.400 0.031 0.000 2.491 315 K HA 0.423 4.745 4.320 0.002 0.000 0.211 315 K C -0.536 176.075 176.600 0.018 0.000 1.210 315 K CA -0.267 56.026 56.287 0.009 0.000 1.003 315 K CB 0.532 33.033 32.500 0.002 0.000 1.009 315 K HN 0.262 nan 8.250 nan 0.000 0.577 316 L N 2.724 123.988 121.223 0.069 0.000 2.462 316 L HA 0.096 4.437 4.340 0.002 0.000 0.272 316 L C -0.656 176.287 176.870 0.122 0.000 1.166 316 L CA 0.541 55.444 54.840 0.106 0.000 0.880 316 L CB 0.207 42.351 42.059 0.141 0.000 1.142 316 L HN -0.013 nan 8.230 nan 0.000 0.473 317 R N 5.943 126.494 120.500 0.084 0.000 2.310 317 R HA 0.680 5.021 4.340 0.002 0.000 0.324 317 R C -1.315 175.212 176.300 0.378 0.000 0.955 317 R CA -0.503 55.643 56.100 0.076 0.000 0.830 317 R CB 1.120 31.110 30.300 -0.517 0.000 1.154 317 R HN 0.606 nan 8.270 nan 0.000 0.458 318 L N 4.203 125.795 121.223 0.614 0.000 2.381 318 L HA 0.665 5.006 4.340 0.002 0.000 0.268 318 L C -1.008 176.164 176.870 0.503 0.000 0.997 318 L CA -1.130 53.987 54.840 0.461 0.000 0.818 318 L CB 1.475 43.687 42.059 0.255 0.000 1.310 318 L HN 0.621 nan 8.230 nan 0.000 0.416 319 Y N -0.300 120.115 120.300 0.191 0.000 2.677 319 Y HA 0.664 5.215 4.550 0.002 0.000 0.334 319 Y C -1.278 174.612 175.900 -0.016 0.000 1.196 319 Y CA -1.177 56.899 58.100 -0.040 0.000 1.059 319 Y CB 1.177 39.688 38.460 0.085 0.000 1.315 319 Y HN 0.674 nan 8.280 nan 0.000 0.455 320 H N -0.346 118.601 119.070 -0.205 0.000 3.008 320 H HA 0.746 5.303 4.556 0.002 0.000 0.354 320 H C -1.943 173.337 175.328 -0.080 0.000 1.252 320 H CA -0.930 55.017 56.048 -0.168 0.000 1.117 320 H CB 3.068 32.757 29.762 -0.121 0.000 1.857 320 H HN 0.914 nan 8.280 nan 0.000 0.547 321 E N 1.617 121.984 120.200 0.278 0.000 2.272 321 E HA 0.549 4.901 4.350 0.002 0.000 0.269 321 E C -1.623 175.049 176.600 0.119 0.000 0.877 321 E CA -1.097 55.429 56.400 0.210 0.000 0.755 321 E CB 3.099 32.920 29.700 0.200 0.000 1.192 321 E HN 0.349 nan 8.360 nan 0.000 0.422 322 V N 1.581 121.531 119.914 0.060 0.000 2.789 322 V HA 0.586 4.707 4.120 0.002 0.000 0.311 322 V C -0.592 175.587 176.094 0.142 0.000 1.073 322 V CA -0.671 61.666 62.300 0.061 0.000 0.921 322 V CB 1.967 33.794 31.823 0.007 0.000 1.009 322 V HN 0.831 nan 8.190 nan 0.000 0.426 323 S N 1.748 117.581 115.700 0.221 0.000 2.569 323 S HA 0.865 5.337 4.470 0.002 0.000 0.280 323 S C -0.604 173.875 174.600 -0.202 0.000 1.111 323 S CA -0.729 57.577 58.200 0.176 0.000 0.887 323 S CB 2.267 65.567 63.200 0.166 0.000 1.095 323 S HN 1.050 nan 8.310 nan 0.000 0.476 324 V N -0.432 119.301 119.914 -0.301 0.000 3.001 324 V HA 0.951 5.072 4.120 0.002 0.000 0.314 324 V C -1.654 173.991 176.094 -0.748 0.000 1.099 324 V CA -0.965 60.953 62.300 -0.637 0.000 0.989 324 V CB 1.244 32.912 31.823 -0.257 0.000 1.040 324 V HN 0.781 nan 8.190 nan 0.000 0.434 325 F N -0.576 119.480 119.950 0.178 0.000 2.601 325 F HA 0.641 5.169 4.527 0.002 0.000 0.309 325 F C -0.266 175.612 175.800 0.130 0.000 1.089 325 F CA -0.954 57.140 58.000 0.156 0.000 0.940 325 F CB 0.979 40.068 39.000 0.148 0.000 1.273 325 F HN 0.449 nan 8.300 nan 0.000 0.450 326 D N 0.782 121.362 120.400 0.300 0.000 2.378 326 D HA 0.279 4.921 4.640 0.002 0.000 0.238 326 D C 1.133 177.561 176.300 0.214 0.000 1.180 326 D CA 0.382 54.512 54.000 0.217 0.000 0.895 326 D CB 1.109 42.009 40.800 0.166 0.000 1.192 326 D HN 0.697 nan 8.370 nan 0.000 0.438 327 A N 1.787 124.715 122.820 0.179 0.000 1.892 327 A HA -0.212 4.110 4.320 0.002 0.000 0.218 327 A C 2.001 179.645 177.584 0.101 0.000 1.188 327 A CA 2.538 54.667 52.037 0.153 0.000 0.631 327 A CB -0.851 18.239 19.000 0.150 0.000 0.822 327 A HN 0.605 nan 8.150 nan 0.000 0.447 328 A N -0.914 121.961 122.820 0.092 0.000 2.121 328 A HA -0.054 4.268 4.320 0.002 0.000 0.218 328 A C 1.127 178.735 177.584 0.040 0.000 1.154 328 A CA 1.433 53.506 52.037 0.060 0.000 0.679 328 A CB -0.278 18.762 19.000 0.067 0.000 0.795 328 A HN 0.432 nan 8.150 nan 0.000 0.458 329 D N 0.149 120.586 120.400 0.061 0.000 2.460 329 D HA 0.162 4.803 4.640 0.002 0.000 0.229 329 D C -0.236 176.001 176.300 -0.106 0.000 1.170 329 D CA 0.375 54.395 54.000 0.033 0.000 0.827 329 D CB 0.189 41.065 40.800 0.128 0.000 0.973 329 D HN 0.566 nan 8.370 nan 0.000 0.496 330 Q N 0.627 120.324 119.800 -0.172 0.000 2.289 330 Q HA 0.514 4.856 4.340 0.002 0.000 0.270 330 Q C -1.410 174.302 176.000 -0.479 0.000 1.038 330 Q CA -0.823 54.724 55.803 -0.426 0.000 0.812 330 Q CB 3.057 31.583 28.738 -0.353 0.000 1.300 330 Q HN -0.028 nan 8.270 nan 0.000 0.427 331 L N 2.592 123.426 121.223 -0.648 0.000 2.406 331 L HA 0.520 4.861 4.340 0.002 0.000 0.272 331 L C -2.135 174.399 176.870 -0.560 0.000 0.980 331 L CA -0.381 54.191 54.840 -0.446 0.000 0.831 331 L CB 1.201 43.113 42.059 -0.245 0.000 1.253 331 L HN 0.514 nan 8.230 nan 0.000 0.406 332 Y N 3.177 123.468 120.300 -0.015 0.000 2.376 332 Y HA 0.586 5.137 4.550 0.002 0.000 0.326 332 Y C -0.261 175.598 175.900 -0.069 0.000 0.970 332 Y CA -0.714 57.358 58.100 -0.047 0.000 1.248 332 Y CB 1.302 39.805 38.460 0.071 0.000 1.117 332 Y HN 0.532 nan 8.280 nan 0.000 0.476 333 E N 2.739 122.875 120.200 -0.107 0.000 2.199 333 E HA 0.551 4.902 4.350 0.002 0.000 0.269 333 E C -1.574 174.907 176.600 -0.198 0.000 0.899 333 E CA -0.999 55.423 56.400 0.038 0.000 0.772 333 E CB 2.108 32.001 29.700 0.322 0.000 1.155 333 E HN 0.463 nan 8.360 nan 0.000 0.408 334 Y N 1.148 121.636 120.300 0.314 0.000 2.477 334 Y HA 0.514 5.066 4.550 0.002 0.000 0.347 334 Y C -0.303 175.702 175.900 0.174 0.000 0.981 334 Y CA -0.917 57.354 58.100 0.284 0.000 1.033 334 Y CB 1.568 40.105 38.460 0.127 0.000 1.245 334 Y HN 0.326 nan 8.280 nan 0.000 0.455 335 I N 3.009 123.763 120.570 0.307 0.000 2.439 335 I HA 0.273 4.445 4.170 0.002 0.000 0.285 335 I C -0.612 175.611 176.117 0.177 0.000 1.021 335 I CA -0.927 60.457 61.300 0.140 0.000 1.091 335 I CB 1.405 39.401 38.000 -0.007 0.000 1.242 335 I HN 0.685 nan 8.210 nan 0.000 0.439 336 N N 2.832 121.596 118.700 0.106 0.000 2.727 336 N HA -0.164 4.578 4.740 0.002 0.000 0.249 336 N C -0.700 174.857 175.510 0.077 0.000 1.048 336 N CA 0.561 53.659 53.050 0.080 0.000 0.714 336 N CB -1.073 37.460 38.487 0.077 0.000 0.959 336 N HN 0.516 nan 8.380 nan 0.000 0.544 337 C N 0.301 119.640 119.300 0.065 0.000 2.364 337 C HA 0.416 4.878 4.460 0.002 0.000 0.356 337 C C 1.145 176.025 174.990 -0.183 0.000 1.201 337 C CA -0.881 58.110 59.018 -0.045 0.000 2.227 337 C CB 0.452 28.199 27.740 0.011 0.000 2.387 337 C HN 0.591 nan 8.230 nan 0.000 0.546 338 H N 0.456 119.345 119.070 -0.300 0.000 2.679 338 H HA 0.232 4.789 4.556 0.002 0.000 0.369 338 H C -2.395 172.763 175.328 -0.283 0.000 1.178 338 H CA -1.560 54.283 56.048 -0.341 0.000 1.419 338 H CB -0.358 29.030 29.762 -0.624 0.000 1.458 338 H HN 0.303 nan 8.280 nan 0.000 0.605 339 P HA 0.001 nan 4.420 nan 0.000 0.228 339 P C 1.157 178.357 177.300 -0.167 0.000 1.151 339 P CA 1.714 64.729 63.100 -0.142 0.000 0.770 339 P CB 0.138 31.794 31.700 -0.074 0.000 0.786 340 G N -1.526 107.258 108.800 -0.026 0.000 3.042 340 G HA2 -0.018 3.943 3.960 0.002 0.000 0.212 340 G HA3 -0.018 3.943 3.960 0.002 0.000 0.212 340 G C 0.277 175.012 174.900 -0.275 0.000 1.166 340 G CA 0.081 45.142 45.100 -0.065 0.000 0.767 340 G HN 0.159 nan 8.290 nan 0.000 0.546 341 T N 1.617 115.800 114.554 -0.618 0.000 2.799 341 T HA 0.456 4.808 4.350 0.002 0.000 0.296 341 T C 1.391 175.720 174.700 -0.620 0.000 0.947 341 T CA 0.557 62.249 62.100 -0.680 0.000 1.141 341 T CB 0.932 69.326 68.868 -0.790 0.000 0.891 341 T HN 0.698 nan 8.240 nan 0.000 0.533 342 G N 3.728 112.254 108.800 -0.456 0.000 2.651 342 G HA2 -0.335 3.626 3.960 0.002 0.000 0.315 342 G HA3 -0.335 3.626 3.960 0.002 0.000 0.315 342 G C 0.849 175.464 174.900 -0.476 0.000 1.258 342 G CA 0.568 45.409 45.100 -0.433 0.000 1.002 342 G HN 0.600 nan 8.290 nan 0.000 0.551 343 M N 1.184 120.479 119.600 -0.509 0.000 2.618 343 M HA 0.375 4.856 4.480 0.002 0.000 0.240 343 M C 2.367 178.367 176.300 -0.500 0.000 1.123 343 M CA 0.537 55.505 55.300 -0.553 0.000 1.060 343 M CB -0.386 31.769 32.600 -0.742 0.000 1.535 343 M HN 0.418 nan 8.290 nan 0.000 0.507 344 L N -1.103 119.720 121.223 -0.667 0.000 2.131 344 L HA -0.201 4.140 4.340 0.002 0.000 0.210 344 L C 2.580 179.240 176.870 -0.351 0.000 1.092 344 L CA 1.131 55.646 54.840 -0.542 0.000 0.759 344 L CB -0.589 41.061 42.059 -0.681 0.000 0.903 344 L HN 0.324 nan 8.230 nan 0.000 0.435 345 R N 0.296 120.598 120.500 -0.330 0.000 2.073 345 R HA -0.164 4.178 4.340 0.002 0.000 0.234 345 R C 1.066 177.262 176.300 -0.172 0.000 1.134 345 R CA 1.883 57.852 56.100 -0.219 0.000 0.952 345 R CB 0.043 30.232 30.300 -0.187 0.000 0.850 345 R HN 0.294 nan 8.270 nan 0.000 0.433 346 D N -0.184 120.100 120.400 -0.193 0.000 2.369 346 D HA 0.161 4.802 4.640 0.002 0.000 0.211 346 D C -0.343 175.856 176.300 -0.167 0.000 1.077 346 D CA 0.173 54.093 54.000 -0.133 0.000 0.842 346 D CB 0.726 41.510 40.800 -0.027 0.000 0.947 346 D HN 0.268 nan 8.370 nan 0.000 0.509 347 A N 0.722 123.417 122.820 -0.208 0.000 2.477 347 A HA 0.257 4.579 4.320 0.002 0.000 0.246 347 A C 0.467 177.993 177.584 -0.096 0.000 1.078 347 A CA -0.217 51.719 52.037 -0.167 0.000 0.770 347 A CB 0.470 19.374 19.000 -0.160 0.000 1.011 347 A HN -0.007 nan 8.150 nan 0.000 0.494 348 V N 3.734 123.611 119.914 -0.061 0.000 2.470 348 V HA 0.232 4.354 4.120 0.002 0.000 0.276 348 V C 1.343 177.420 176.094 -0.029 0.000 1.040 348 V CA 0.225 62.504 62.300 -0.034 0.000 1.008 348 V CB 0.356 32.171 31.823 -0.014 0.000 0.990 348 V HN 1.111 nan 8.190 nan 0.000 0.477 349 T N 2.374 116.910 114.554 -0.029 0.000 2.795 349 T HA 0.129 4.481 4.350 0.002 0.000 0.314 349 T C 1.321 176.014 174.700 -0.012 0.000 1.069 349 T CA -0.078 62.007 62.100 -0.025 0.000 1.071 349 T CB 0.455 69.307 68.868 -0.026 0.000 0.988 349 T HN 0.464 nan 8.240 nan 0.000 0.543 350 I N 1.145 121.711 120.570 -0.008 0.000 2.399 350 I HA -0.066 4.105 4.170 0.002 0.000 0.254 350 I C 1.700 177.818 176.117 0.000 0.000 1.146 350 I CA 1.556 62.856 61.300 -0.000 0.000 1.412 350 I CB -0.388 37.613 38.000 0.002 0.000 1.076 350 I HN 0.872 nan 8.210 nan 0.000 0.432 351 A N 0.476 123.294 122.820 -0.003 0.000 3.214 351 A HA 0.427 4.749 4.320 0.002 0.000 0.304 351 A C 0.106 177.687 177.584 -0.005 0.000 0.969 351 A CA -0.500 51.535 52.037 -0.002 0.000 0.986 351 A CB -0.085 18.913 19.000 -0.003 0.000 1.073 351 A HN 0.387 nan 8.150 nan 0.000 0.487 352 E N 0.000 120.197 120.200 -0.005 0.000 2.725 352 E HA 0.000 4.351 4.350 0.002 0.000 0.291 352 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 352 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440