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 3cg8_1_C DATA FIRST_RESID 45 DATA SEQUENCE GGEVRHLKMY AEKLADGQMG YGFEKGKASV PGPLIEVNEG DTLHIEFTNT DATA SEQUENCE MDVRASLHVH GLDYEISSDG TAMNKSDVEP GGTRTYTWRT HKPGRRDDGT DATA SEQUENCE WRPGSAGYWH YHDHVVGTEH GTGGIRNGLY GPVIVRRKGD VLPDATHTIV DATA SEQUENCE FNDMTINNRK PHTGPDFEAT VGDRVEIVMI THGEYYHTFH MHGHRWADNR DATA SEQUENCE TGILTGPDDP SRVIDNKITG PADSFGFQII AGEGVGAGAW MYHCHVQSHS DATA SEQUENCE DMGMVGLFLV KKPDGTIPGY EP 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 45 G C 0.000 174.898 174.900 -0.003 0.000 0.946 45 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 46 G N 0.048 108.846 108.800 -0.003 0.000 2.502 46 G HA2 0.603 4.563 3.960 -0.001 0.000 0.311 46 G HA3 0.603 4.563 3.960 -0.001 0.000 0.311 46 G C -0.524 174.372 174.900 -0.006 0.000 1.270 46 G CA -0.373 44.723 45.100 -0.007 0.000 0.948 46 G HN 0.502 nan 8.290 nan 0.000 0.487 47 E N 1.318 121.512 120.200 -0.010 0.000 2.249 47 E HA 0.308 4.658 4.350 -0.001 0.000 0.280 47 E C -0.259 176.327 176.600 -0.024 0.000 1.016 47 E CA -0.474 55.921 56.400 -0.008 0.000 0.830 47 E CB 2.221 31.916 29.700 -0.007 0.000 1.081 47 E HN 0.226 nan 8.360 nan 0.000 0.395 48 V N 4.889 124.799 119.914 -0.008 0.000 2.461 48 V HA 0.259 4.379 4.120 -0.001 0.000 0.275 48 V C 0.237 176.319 176.094 -0.021 0.000 1.047 48 V CA -0.096 62.184 62.300 -0.033 0.000 0.955 48 V CB 0.630 32.483 31.823 0.051 0.000 0.988 48 V HN 0.596 nan 8.190 nan 0.000 0.471 49 R N 3.802 124.226 120.500 -0.126 0.000 2.807 49 R HA 0.649 4.989 4.340 -0.001 0.000 0.276 49 R C -1.101 175.072 176.300 -0.212 0.000 0.979 49 R CA -0.869 55.186 56.100 -0.075 0.000 0.928 49 R CB 2.249 32.499 30.300 -0.083 0.000 1.191 49 R HN 0.718 nan 8.270 nan 0.000 0.471 50 H N 1.198 120.244 119.070 -0.041 0.000 2.622 50 H HA 0.545 5.101 4.556 -0.001 0.000 0.363 50 H C -1.075 174.187 175.328 -0.108 0.000 1.151 50 H CA -0.889 55.134 56.048 -0.041 0.000 1.184 50 H CB 2.579 32.329 29.762 -0.020 0.000 1.643 50 H HN 0.191 nan 8.280 nan 0.000 0.531 51 L N 1.752 122.956 121.223 -0.032 0.000 2.505 51 L HA 0.321 4.660 4.340 -0.001 0.000 0.259 51 L C -1.253 175.558 176.870 -0.099 0.000 0.952 51 L CA -0.503 54.255 54.840 -0.137 0.000 0.840 51 L CB 2.259 44.185 42.059 -0.222 0.000 1.358 51 L HN 0.484 nan 8.230 nan 0.000 0.409 52 K N 3.708 124.058 120.400 -0.083 0.000 2.156 52 K HA 0.768 5.088 4.320 -0.001 0.000 0.254 52 K C -1.191 175.408 176.600 -0.002 0.000 0.950 52 K CA -0.668 55.569 56.287 -0.083 0.000 0.849 52 K CB 2.180 34.656 32.500 -0.039 0.000 1.100 52 K HN 0.609 nan 8.250 nan 0.000 0.434 53 M N 2.074 121.585 119.600 -0.148 0.000 2.531 53 M HA 0.425 4.905 4.480 -0.001 0.000 0.286 53 M C -2.025 174.144 176.300 -0.217 0.000 1.232 53 M CA -0.440 54.900 55.300 0.067 0.000 0.877 53 M CB 1.737 34.439 32.600 0.170 0.000 1.726 53 M HN 0.571 nan 8.290 nan 0.000 0.463 54 Y N 1.048 121.504 120.300 0.260 0.000 2.524 54 Y HA 0.817 5.366 4.550 -0.001 0.000 0.347 54 Y C -0.523 175.535 175.900 0.263 0.000 1.005 54 Y CA -1.133 57.030 58.100 0.104 0.000 1.025 54 Y CB 2.204 40.688 38.460 0.041 0.000 1.275 54 Y HN 0.747 nan 8.280 nan 0.000 0.460 55 A N 2.198 125.184 122.820 0.277 0.000 2.303 55 A HA 0.767 5.086 4.320 -0.001 0.000 0.320 55 A C -0.888 176.742 177.584 0.076 0.000 1.192 55 A CA -0.612 51.538 52.037 0.188 0.000 0.821 55 A CB 0.558 19.711 19.000 0.254 0.000 1.188 55 A HN 0.773 nan 8.150 nan 0.000 0.492 56 E N 1.643 121.858 120.200 0.024 0.000 2.343 56 E HA 0.401 4.751 4.350 -0.001 0.000 0.270 56 E C -1.067 175.519 176.600 -0.023 0.000 0.895 56 E CA -1.009 55.394 56.400 0.005 0.000 0.767 56 E CB 2.366 32.068 29.700 0.002 0.000 1.248 56 E HN 0.590 nan 8.360 nan 0.000 0.440 57 K N 1.701 122.091 120.400 -0.017 0.000 2.144 57 K HA 0.398 4.718 4.320 -0.001 0.000 0.270 57 K C -0.857 175.731 176.600 -0.021 0.000 1.005 57 K CA -0.299 55.975 56.287 -0.021 0.000 0.932 57 K CB 0.639 33.132 32.500 -0.011 0.000 1.021 57 K HN 0.377 nan 8.250 nan 0.000 0.462 58 L N 2.588 123.797 121.223 -0.022 0.000 2.333 58 L HA 0.383 4.723 4.340 -0.001 0.000 0.269 58 L C 1.115 177.977 176.870 -0.014 0.000 1.010 58 L CA -0.755 54.073 54.840 -0.020 0.000 0.818 58 L CB 1.781 43.826 42.059 -0.024 0.000 1.306 58 L HN 0.829 nan 8.230 nan 0.000 0.430 59 A N 1.104 123.917 122.820 -0.012 0.000 1.948 59 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 59 A C 1.666 179.247 177.584 -0.006 0.000 1.177 59 A CA 2.072 54.104 52.037 -0.008 0.000 0.636 59 A CB -0.606 18.390 19.000 -0.008 0.000 0.815 59 A HN 0.959 nan 8.150 nan 0.000 0.449 60 D N -2.204 118.192 120.400 -0.007 0.000 2.348 60 D HA 0.197 4.836 4.640 -0.001 0.000 0.216 60 D C 1.253 177.551 176.300 -0.003 0.000 0.970 60 D CA 1.403 55.401 54.000 -0.004 0.000 0.889 60 D CB -0.503 40.295 40.800 -0.003 0.000 0.912 60 D HN 0.891 nan 8.370 nan 0.000 0.524 61 G N -0.560 108.237 108.800 -0.005 0.000 2.284 61 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.201 61 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.201 61 G C 0.269 175.165 174.900 -0.007 0.000 0.998 61 G CA -0.031 45.067 45.100 -0.003 0.000 0.651 61 G HN 0.444 nan 8.290 nan 0.000 0.489 62 Q N -0.047 119.745 119.800 -0.013 0.000 2.407 62 Q HA 0.757 5.097 4.340 -0.001 0.000 0.214 62 Q C 0.282 176.258 176.000 -0.040 0.000 1.043 62 Q CA 0.221 56.010 55.803 -0.024 0.000 0.983 62 Q CB 0.581 29.303 28.738 -0.027 0.000 1.211 62 Q HN 0.485 nan 8.270 nan 0.000 0.564 63 M N -0.438 119.121 119.600 -0.069 0.000 2.501 63 M HA 0.663 5.142 4.480 -0.001 0.000 0.293 63 M C -0.569 175.637 176.300 -0.155 0.000 1.192 63 M CA -0.651 54.591 55.300 -0.097 0.000 0.886 63 M CB 2.746 35.287 32.600 -0.099 0.000 1.710 63 M HN 0.738 nan 8.290 nan 0.000 0.457 64 G N 0.658 109.358 108.800 -0.166 0.000 2.677 64 G HA2 0.707 4.667 3.960 -0.001 0.000 0.291 64 G HA3 0.707 4.667 3.960 -0.001 0.000 0.291 64 G C -2.352 172.469 174.900 -0.131 0.000 1.435 64 G CA -0.434 44.562 45.100 -0.175 0.000 0.826 64 G HN 0.511 nan 8.290 nan 0.000 0.491 65 Y N -0.564 119.784 120.300 0.080 0.000 2.403 65 Y HA 0.747 5.297 4.550 -0.001 0.000 0.323 65 Y C 0.959 176.899 175.900 0.066 0.000 1.226 65 Y CA 0.280 58.465 58.100 0.142 0.000 1.235 65 Y CB 2.400 40.984 38.460 0.206 0.000 1.248 65 Y HN 0.842 nan 8.280 nan 0.000 0.489 66 G N -0.238 108.730 108.800 0.280 0.000 2.677 66 G HA2 0.372 4.332 3.960 -0.001 0.000 0.291 66 G HA3 0.372 4.332 3.960 -0.001 0.000 0.291 66 G C -1.099 173.952 174.900 0.251 0.000 1.435 66 G CA -0.685 44.486 45.100 0.117 0.000 0.826 66 G HN 0.333 nan 8.290 nan 0.000 0.491 67 F N 0.061 120.141 119.950 0.218 0.000 2.710 67 F HA 0.307 4.833 4.527 -0.001 0.000 0.298 67 F C 1.259 177.231 175.800 0.287 0.000 1.137 67 F CA 0.184 58.312 58.000 0.215 0.000 1.444 67 F CB 0.234 39.311 39.000 0.128 0.000 1.111 67 F HN 0.314 nan 8.300 nan 0.000 0.580 68 E N -0.484 119.930 120.200 0.357 0.000 2.308 68 E HA 0.200 4.550 4.350 -0.001 0.000 0.275 68 E C -0.769 175.740 176.600 -0.150 0.000 0.890 68 E CA -0.991 55.467 56.400 0.097 0.000 0.754 68 E CB 2.332 32.079 29.700 0.079 0.000 1.207 68 E HN -0.154 nan 8.360 nan 0.000 0.426 69 K N 0.561 120.616 120.400 -0.576 0.000 2.447 69 K HA 0.156 4.475 4.320 -0.001 0.000 0.281 69 K C 0.833 177.303 176.600 -0.216 0.000 1.031 69 K CA 1.503 57.476 56.287 -0.524 0.000 1.019 69 K CB 0.100 32.203 32.500 -0.661 0.000 0.918 69 K HN 0.767 nan 8.250 nan 0.000 0.476 70 G N 3.584 112.308 108.800 -0.127 0.000 2.175 70 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.244 70 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.244 70 G C 0.160 175.041 174.900 -0.031 0.000 0.982 70 G CA 0.036 45.096 45.100 -0.067 0.000 0.641 70 G HN 0.581 nan 8.290 nan 0.000 0.527 71 K N 0.468 120.857 120.400 -0.017 0.000 2.934 71 K HA 0.608 4.927 4.320 -0.001 0.000 0.210 71 K C 0.646 177.260 176.600 0.023 0.000 1.122 71 K CA 0.355 56.649 56.287 0.013 0.000 1.033 71 K CB 1.059 33.581 32.500 0.037 0.000 0.779 71 K HN 0.690 nan 8.250 nan 0.000 0.459 72 A N 1.526 124.357 122.820 0.019 0.000 2.440 72 A HA 0.356 4.675 4.320 -0.001 0.000 0.251 72 A C 0.467 178.056 177.584 0.008 0.000 1.089 72 A CA -0.021 52.033 52.037 0.029 0.000 0.779 72 A CB 0.219 19.231 19.000 0.020 0.000 1.022 72 A HN 0.329 nan 8.150 nan 0.000 0.492 73 S N 0.714 116.419 115.700 0.007 0.000 2.600 73 S HA 0.746 5.215 4.470 -0.001 0.000 0.300 73 S C -0.817 173.761 174.600 -0.036 0.000 1.087 73 S CA -0.731 57.465 58.200 -0.007 0.000 0.965 73 S CB 1.742 64.944 63.200 0.003 0.000 1.089 73 S HN 0.821 nan 8.310 nan 0.000 0.496 74 V N 2.583 122.461 119.914 -0.059 0.000 2.409 74 V HA 0.448 4.567 4.120 -0.001 0.000 0.290 74 V C -2.450 173.624 176.094 -0.033 0.000 1.017 74 V CA -1.657 60.556 62.300 -0.145 0.000 0.841 74 V CB 0.975 32.689 31.823 -0.182 0.000 1.003 74 V HN 0.799 nan 8.190 nan 0.000 0.426 75 P HA 0.210 nan 4.420 nan 0.000 0.270 75 P C 0.550 177.841 177.300 -0.015 0.000 1.223 75 P CA 0.238 63.329 63.100 -0.016 0.000 0.785 75 P CB 0.559 32.337 31.700 0.130 0.000 0.923 76 G N 1.589 110.404 108.800 0.026 0.000 2.684 76 G HA2 0.327 4.287 3.960 -0.001 0.000 0.255 76 G HA3 0.327 4.287 3.960 -0.001 0.000 0.255 76 G C -2.356 172.593 174.900 0.083 0.000 1.219 76 G CA -0.924 44.264 45.100 0.147 0.000 0.901 76 G HN 0.388 nan 8.290 nan 0.000 0.548 77 P HA 0.141 nan 4.420 nan 0.000 0.274 77 P C -0.242 177.098 177.300 0.067 0.000 1.231 77 P CA -0.631 62.377 63.100 -0.154 0.000 0.790 77 P CB 1.147 32.363 31.700 -0.808 0.000 0.951 78 L N 3.409 124.696 121.223 0.106 0.000 2.455 78 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 78 L C -0.221 176.830 176.870 0.303 0.000 1.174 78 L CA 0.354 55.304 54.840 0.183 0.000 0.869 78 L CB -0.665 41.460 42.059 0.111 0.000 1.130 78 L HN 0.224 nan 8.230 nan 0.000 0.474 79 I N 5.160 125.932 120.570 0.337 0.000 2.378 79 I HA 0.392 4.562 4.170 -0.001 0.000 0.291 79 I C -0.373 175.873 176.117 0.214 0.000 0.992 79 I CA -0.431 61.060 61.300 0.318 0.000 1.154 79 I CB 1.616 39.830 38.000 0.357 0.000 1.315 79 I HN 0.650 nan 8.210 nan 0.000 0.448 80 E N 6.981 127.268 120.200 0.145 0.000 2.234 80 E HA 0.690 5.040 4.350 -0.001 0.000 0.266 80 E C -1.544 175.093 176.600 0.061 0.000 0.877 80 E CA -0.675 55.778 56.400 0.088 0.000 0.758 80 E CB 2.311 32.045 29.700 0.057 0.000 1.170 80 E HN 0.445 nan 8.360 nan 0.000 0.415 81 V N 1.021 120.963 119.914 0.047 0.000 3.181 81 V HA 0.653 4.772 4.120 -0.001 0.000 0.308 81 V C -1.013 175.085 176.094 0.007 0.000 1.214 81 V CA -1.132 61.184 62.300 0.026 0.000 1.053 81 V CB 2.034 33.880 31.823 0.038 0.000 1.069 81 V HN 0.651 nan 8.190 nan 0.000 0.441 82 N N 0.604 119.302 118.700 -0.003 0.000 2.472 82 N HA 0.388 5.128 4.740 -0.001 0.000 0.289 82 N C -0.484 175.014 175.510 -0.019 0.000 1.156 82 N CA -0.542 52.501 53.050 -0.012 0.000 0.940 82 N CB 1.224 39.705 38.487 -0.011 0.000 1.200 82 N HN 0.842 nan 8.380 nan 0.000 0.511 83 E N -0.008 120.174 120.200 -0.029 0.000 2.480 83 E HA 0.189 4.539 4.350 -0.001 0.000 0.258 83 E C 0.673 177.254 176.600 -0.033 0.000 0.984 83 E CA 0.619 56.991 56.400 -0.048 0.000 0.930 83 E CB 0.196 29.858 29.700 -0.062 0.000 0.936 83 E HN 0.856 nan 8.360 nan 0.000 0.466 84 G N 3.534 112.316 108.800 -0.031 0.000 2.218 84 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 84 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 84 G C -0.135 174.755 174.900 -0.016 0.000 0.994 84 G CA -0.261 44.831 45.100 -0.013 0.000 0.637 84 G HN 0.545 nan 8.290 nan 0.000 0.505 85 D N 1.471 121.858 120.400 -0.022 0.000 2.341 85 D HA 0.560 5.200 4.640 -0.001 0.000 0.245 85 D C 0.488 176.759 176.300 -0.048 0.000 1.106 85 D CA 0.600 54.581 54.000 -0.032 0.000 0.905 85 D CB 1.211 41.995 40.800 -0.027 0.000 1.202 85 D HN 0.104 nan 8.370 nan 0.000 0.426 86 T N 1.472 115.970 114.554 -0.093 0.000 2.902 86 T HA 0.511 4.860 4.350 -0.001 0.000 0.283 86 T C -0.503 174.034 174.700 -0.272 0.000 1.009 86 T CA -0.598 61.396 62.100 -0.177 0.000 1.051 86 T CB 1.108 69.836 68.868 -0.233 0.000 0.999 86 T HN 0.069 nan 8.240 nan 0.000 0.474 87 L N 3.530 124.557 121.223 -0.327 0.000 2.376 87 L HA 0.413 4.752 4.340 -0.001 0.000 0.275 87 L C -1.147 175.381 176.870 -0.570 0.000 0.987 87 L CA -0.522 54.096 54.840 -0.369 0.000 0.828 87 L CB 1.168 43.120 42.059 -0.179 0.000 1.249 87 L HN 0.647 nan 8.230 nan 0.000 0.409 88 H N 6.549 125.397 119.070 -0.369 0.000 2.556 88 H HA 0.471 5.027 4.556 -0.001 0.000 0.310 88 H C -0.628 174.516 175.328 -0.307 0.000 1.057 88 H CA -0.286 55.556 56.048 -0.343 0.000 1.264 88 H CB 1.525 31.052 29.762 -0.392 0.000 1.404 88 H HN 0.506 nan 8.280 nan 0.000 0.462 89 I N 2.424 122.858 120.570 -0.226 0.000 2.339 89 I HA 0.091 4.261 4.170 -0.001 0.000 0.290 89 I C 0.615 176.686 176.117 -0.075 0.000 0.994 89 I CA -0.387 60.778 61.300 -0.226 0.000 1.191 89 I CB 1.707 39.434 38.000 -0.455 0.000 1.343 89 I HN 0.432 nan 8.210 nan 0.000 0.458 90 E N 6.776 126.942 120.200 -0.056 0.000 1.963 90 E HA 0.164 4.514 4.350 -0.001 0.000 0.274 90 E C -1.369 175.189 176.600 -0.069 0.000 1.061 90 E CA -0.521 55.844 56.400 -0.058 0.000 0.847 90 E CB 0.647 30.304 29.700 -0.071 0.000 1.083 90 E HN 0.376 nan 8.360 nan 0.000 0.402 91 F N 3.454 123.316 119.950 -0.148 0.000 2.415 91 F HA 0.336 4.863 4.527 -0.001 0.000 0.348 91 F C -0.687 175.044 175.800 -0.115 0.000 1.119 91 F CA -0.383 57.551 58.000 -0.110 0.000 1.069 91 F CB 1.409 40.478 39.000 0.115 0.000 1.124 91 F HN 0.053 nan 8.300 nan 0.000 0.472 92 T N 5.709 119.754 114.554 -0.848 0.000 2.792 92 T HA 0.202 4.551 4.350 -0.001 0.000 0.280 92 T C -0.767 173.460 174.700 -0.789 0.000 0.990 92 T CA -0.707 61.014 62.100 -0.633 0.000 0.960 92 T CB 0.757 69.444 68.868 -0.302 0.000 0.939 92 T HN 0.560 nan 8.240 nan 0.000 0.439 93 N N 1.935 120.288 118.700 -0.577 0.000 2.419 93 N HA 0.170 4.909 4.740 -0.001 0.000 0.264 93 N C 0.946 176.391 175.510 -0.108 0.000 1.031 93 N CA -0.397 52.463 53.050 -0.317 0.000 0.951 93 N CB 1.123 39.547 38.487 -0.104 0.000 1.101 93 N HN 0.670 nan 8.380 nan 0.000 0.488 94 T N 0.702 115.233 114.554 -0.038 0.000 3.092 94 T HA 0.281 4.631 4.350 -0.001 0.000 0.258 94 T C 0.808 175.509 174.700 0.001 0.000 1.031 94 T CA -0.188 61.911 62.100 -0.002 0.000 0.925 94 T CB -0.233 68.647 68.868 0.020 0.000 1.036 94 T HN 0.367 nan 8.240 nan 0.000 0.544 95 M N 2.336 121.941 119.600 0.007 0.000 2.369 95 M HA 0.347 4.826 4.480 -0.001 0.000 0.291 95 M C 0.740 177.049 176.300 0.015 0.000 1.178 95 M CA -0.735 54.573 55.300 0.013 0.000 0.996 95 M CB 0.845 33.459 32.600 0.023 0.000 1.472 95 M HN 0.090 nan 8.290 nan 0.000 0.496 96 D N 0.495 120.905 120.400 0.015 0.000 2.336 96 D HA 0.164 4.803 4.640 -0.001 0.000 0.228 96 D C -0.195 176.119 176.300 0.024 0.000 1.120 96 D CA 0.063 54.073 54.000 0.016 0.000 0.839 96 D CB -0.461 40.346 40.800 0.012 0.000 0.932 96 D HN 0.345 nan 8.370 nan 0.000 0.509 97 V N -3.754 116.180 119.914 0.034 0.000 3.130 97 V HA 0.605 4.725 4.120 -0.001 0.000 0.310 97 V C -0.159 175.971 176.094 0.061 0.000 1.158 97 V CA -1.538 60.788 62.300 0.043 0.000 1.029 97 V CB 1.803 33.652 31.823 0.043 0.000 1.057 97 V HN -0.158 nan 8.190 nan 0.000 0.436 98 R N 1.163 121.705 120.500 0.069 0.000 2.641 98 R HA 0.755 5.095 4.340 -0.001 0.000 0.269 98 R C -0.049 176.331 176.300 0.134 0.000 1.074 98 R CA 0.450 56.608 56.100 0.097 0.000 1.133 98 R CB 0.962 31.314 30.300 0.087 0.000 1.029 98 R HN 1.233 nan 8.270 nan 0.000 0.488 99 A N 0.676 123.617 122.820 0.202 0.000 2.609 99 A HA 0.663 4.983 4.320 -0.001 0.000 0.291 99 A C -1.070 176.739 177.584 0.374 0.000 1.096 99 A CA -0.618 51.585 52.037 0.276 0.000 0.684 99 A CB 1.922 21.116 19.000 0.322 0.000 1.282 99 A HN 0.746 nan 8.150 nan 0.000 0.412 100 S N -0.565 115.313 115.700 0.296 0.000 2.656 100 S HA 0.793 5.263 4.470 -0.001 0.000 0.273 100 S C -1.510 172.989 174.600 -0.168 0.000 1.168 100 S CA -0.703 57.579 58.200 0.137 0.000 0.817 100 S CB 1.072 64.361 63.200 0.148 0.000 1.146 100 S HN 0.923 nan 8.310 nan 0.000 0.475 101 L N 2.014 122.898 121.223 -0.565 0.000 2.319 101 L HA 0.535 4.874 4.340 -0.001 0.000 0.281 101 L C -1.203 175.360 176.870 -0.512 0.000 1.005 101 L CA -0.483 53.975 54.840 -0.637 0.000 0.828 101 L CB 1.499 42.913 42.059 -1.075 0.000 1.227 101 L HN 0.952 nan 8.230 nan 0.000 0.415 102 H N 2.986 121.824 119.070 -0.386 0.000 2.489 102 H HA 0.579 5.135 4.556 -0.001 0.000 0.343 102 H C -1.460 173.575 175.328 -0.488 0.000 1.086 102 H CA -0.363 55.403 56.048 -0.470 0.000 1.198 102 H CB 1.998 31.555 29.762 -0.342 0.000 1.490 102 H HN 0.254 nan 8.280 nan 0.000 0.504 103 V N 6.444 125.626 119.914 -1.221 0.000 2.628 103 V HA 0.318 4.438 4.120 -0.001 0.000 0.306 103 V C -0.592 174.879 176.094 -1.039 0.000 1.045 103 V CA -0.518 61.113 62.300 -1.115 0.000 0.905 103 V CB 1.410 32.205 31.823 -1.713 0.000 0.997 103 V HN 0.936 nan 8.190 nan 0.000 0.436 104 H N 3.901 122.502 119.070 -0.782 0.000 2.481 104 H HA 0.451 5.006 4.556 -0.001 0.000 0.339 104 H C 1.135 176.014 175.328 -0.748 0.000 1.131 104 H CA 0.506 56.256 56.048 -0.496 0.000 1.301 104 H CB 1.831 31.463 29.762 -0.216 0.000 1.476 104 H HN 1.053 nan 8.280 nan 0.000 0.529 105 G N 2.112 110.366 108.800 -0.909 0.000 2.640 105 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.226 105 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.226 105 G C 0.328 174.536 174.900 -1.154 0.000 1.222 105 G CA 0.123 44.021 45.100 -2.004 0.000 0.729 105 G HN 0.453 nan 8.290 nan 0.000 0.516 106 L N 1.627 122.333 121.223 -0.862 0.000 2.439 106 L HA 0.387 4.727 4.340 -0.001 0.000 0.261 106 L C -0.286 176.398 176.870 -0.309 0.000 1.153 106 L CA -0.678 53.849 54.840 -0.522 0.000 0.808 106 L CB 0.372 42.132 42.059 -0.499 0.000 1.126 106 L HN 0.143 nan 8.230 nan 0.000 0.460 107 D N 1.541 121.828 120.400 -0.188 0.000 2.338 107 D HA 0.310 4.950 4.640 -0.001 0.000 0.255 107 D C -0.690 175.577 176.300 -0.056 0.000 1.237 107 D CA 0.348 54.239 54.000 -0.180 0.000 0.883 107 D CB 0.422 41.176 40.800 -0.077 0.000 1.087 107 D HN 0.280 nan 8.370 nan 0.000 0.485 108 Y N -1.172 119.067 120.300 -0.102 0.000 2.536 108 Y HA 0.539 5.089 4.550 -0.001 0.000 0.347 108 Y C 0.240 176.139 175.900 -0.001 0.000 1.000 108 Y CA -1.313 56.786 58.100 -0.002 0.000 1.051 108 Y CB 1.068 39.538 38.460 0.016 0.000 1.259 108 Y HN 0.051 nan 8.280 nan 0.000 0.468 109 E N 1.518 121.816 120.200 0.163 0.000 2.342 109 E HA 0.119 4.468 4.350 -0.001 0.000 0.257 109 E C 0.327 177.035 176.600 0.179 0.000 1.150 109 E CA -0.470 55.982 56.400 0.086 0.000 0.926 109 E CB 1.599 31.344 29.700 0.075 0.000 1.074 109 E HN 0.805 nan 8.360 nan 0.000 0.449 110 I N 1.669 122.298 120.570 0.099 0.000 2.335 110 I HA -0.277 3.893 4.170 -0.001 0.000 0.251 110 I C 2.210 178.410 176.117 0.140 0.000 1.129 110 I CA 1.569 62.942 61.300 0.121 0.000 1.402 110 I CB -0.283 37.748 38.000 0.052 0.000 1.069 110 I HN 0.520 nan 8.210 nan 0.000 0.424 111 S N -1.792 113.978 115.700 0.117 0.000 2.469 111 S HA -0.050 4.420 4.470 -0.001 0.000 0.238 111 S C 1.599 176.294 174.600 0.159 0.000 0.998 111 S CA 1.170 59.431 58.200 0.102 0.000 0.957 111 S CB -0.463 62.776 63.200 0.064 0.000 0.764 111 S HN 0.370 nan 8.310 nan 0.000 0.514 112 S N 2.071 117.924 115.700 0.255 0.000 2.562 112 S HA 0.150 4.619 4.470 -0.001 0.000 0.246 112 S C 0.684 175.398 174.600 0.190 0.000 1.056 112 S CA -0.101 58.329 58.200 0.382 0.000 1.042 112 S CB 0.318 63.784 63.200 0.443 0.000 0.822 112 S HN 0.755 nan 8.310 nan 0.000 0.465 113 D N 1.251 121.742 120.400 0.151 0.000 2.340 113 D HA 0.077 4.716 4.640 -0.001 0.000 0.220 113 D C 1.305 177.547 176.300 -0.097 0.000 1.039 113 D CA 0.681 54.664 54.000 -0.029 0.000 0.866 113 D CB -0.414 40.522 40.800 0.228 0.000 0.913 113 D HN 0.390 nan 8.370 nan 0.000 0.523 114 G N 0.807 109.610 108.800 0.005 0.000 2.179 114 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.257 114 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.257 114 G C 0.376 175.221 174.900 -0.093 0.000 1.010 114 G CA 0.885 45.980 45.100 -0.008 0.000 0.736 114 G HN 0.792 nan 8.290 nan 0.000 0.513 115 T N -3.680 110.781 114.554 -0.154 0.000 2.925 115 T HA 0.819 5.169 4.350 -0.001 0.000 0.285 115 T C 1.515 176.170 174.700 -0.075 0.000 1.021 115 T CA 0.249 62.211 62.100 -0.230 0.000 1.042 115 T CB 2.016 70.655 68.868 -0.381 0.000 1.037 115 T HN 1.294 nan 8.240 nan 0.000 0.481 116 A N 2.645 125.434 122.820 -0.052 0.000 1.865 116 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 116 A C 2.298 179.870 177.584 -0.019 0.000 1.191 116 A CA 2.118 54.147 52.037 -0.012 0.000 0.623 116 A CB -1.075 17.923 19.000 -0.004 0.000 0.826 116 A HN 1.025 nan 8.150 nan 0.000 0.444 117 M N -0.144 119.432 119.600 -0.041 0.000 2.089 117 M HA -0.206 4.273 4.480 -0.001 0.000 0.257 117 M C 0.490 176.779 176.300 -0.018 0.000 1.071 117 M CA 2.223 57.505 55.300 -0.029 0.000 1.096 117 M CB -0.386 32.190 32.600 -0.040 0.000 1.330 117 M HN 0.368 nan 8.290 nan 0.000 0.403 118 N N 1.210 119.897 118.700 -0.023 0.000 2.362 118 N HA 0.016 4.755 4.740 -0.001 0.000 0.211 118 N C -0.493 175.024 175.510 0.012 0.000 1.170 118 N CA 0.250 53.300 53.050 -0.001 0.000 0.828 118 N CB 0.173 38.664 38.487 0.007 0.000 1.034 118 N HN 0.316 nan 8.380 nan 0.000 0.475 119 K N -0.504 119.902 120.400 0.009 0.000 3.071 119 K HA -0.154 4.165 4.320 -0.001 0.000 0.265 119 K C 0.479 177.097 176.600 0.030 0.000 1.060 119 K CA 0.277 56.575 56.287 0.017 0.000 0.767 119 K CB -2.197 30.310 32.500 0.011 0.000 1.241 119 K HN 0.120 nan 8.250 nan 0.000 0.486 120 S N 0.079 115.808 115.700 0.048 0.000 2.539 120 S HA -0.008 4.462 4.470 -0.001 0.000 0.221 120 S C 0.507 175.203 174.600 0.160 0.000 0.987 120 S CA 0.152 58.409 58.200 0.095 0.000 0.929 120 S CB 0.394 63.665 63.200 0.118 0.000 0.832 120 S HN 0.513 nan 8.310 nan 0.000 0.492 121 D N 0.452 120.928 120.400 0.127 0.000 2.507 121 D HA 0.380 5.019 4.640 -0.001 0.000 0.280 121 D C -0.236 176.165 176.300 0.168 0.000 1.219 121 D CA -0.554 53.556 54.000 0.184 0.000 1.085 121 D CB 0.411 41.298 40.800 0.144 0.000 1.134 121 D HN 0.002 nan 8.370 nan 0.000 0.583 122 V N 0.200 120.237 119.914 0.205 0.000 2.686 122 V HA 0.209 4.328 4.120 -0.001 0.000 0.306 122 V C -0.002 176.162 176.094 0.116 0.000 1.065 122 V CA -1.044 61.355 62.300 0.165 0.000 0.894 122 V CB 1.520 33.497 31.823 0.257 0.000 1.004 122 V HN 0.710 nan 8.190 nan 0.000 0.424 123 E N 4.611 124.849 120.200 0.063 0.000 2.404 123 E HA 0.199 4.549 4.350 -0.001 0.000 0.261 123 E C -2.723 173.897 176.600 0.033 0.000 1.074 123 E CA -1.963 54.463 56.400 0.043 0.000 0.917 123 E CB 0.161 29.875 29.700 0.024 0.000 0.965 123 E HN 0.313 nan 8.360 nan 0.000 0.433 124 P HA -0.003 nan 4.420 nan 0.000 0.260 124 P C 0.730 178.031 177.300 0.002 0.000 1.172 124 P CA 1.882 64.992 63.100 0.017 0.000 0.760 124 P CB 0.153 31.863 31.700 0.017 0.000 0.773 125 G N 2.145 110.938 108.800 -0.011 0.000 2.205 125 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.261 125 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.261 125 G C 0.658 175.540 174.900 -0.031 0.000 0.980 125 G CA -0.035 45.055 45.100 -0.018 0.000 0.632 125 G HN 0.883 nan 8.290 nan 0.000 0.533 126 G N -1.165 107.614 108.800 -0.036 0.000 2.580 126 G HA2 0.617 4.577 3.960 -0.001 0.000 0.278 126 G HA3 0.617 4.577 3.960 -0.001 0.000 0.278 126 G C -0.290 174.558 174.900 -0.086 0.000 1.212 126 G CA 0.707 45.782 45.100 -0.042 0.000 0.939 126 G HN 0.672 nan 8.290 nan 0.000 0.513 127 T N -0.440 114.067 114.554 -0.078 0.000 2.909 127 T HA 0.683 5.033 4.350 -0.001 0.000 0.299 127 T C -0.473 174.174 174.700 -0.087 0.000 1.073 127 T CA -0.534 61.502 62.100 -0.107 0.000 0.999 127 T CB 2.083 70.892 68.868 -0.099 0.000 1.098 127 T HN 0.635 nan 8.240 nan 0.000 0.477 128 R N 0.854 121.297 120.500 -0.096 0.000 2.643 128 R HA 0.527 4.866 4.340 -0.001 0.000 0.269 128 R C -1.597 174.565 176.300 -0.230 0.000 1.037 128 R CA -0.533 55.458 56.100 -0.181 0.000 0.894 128 R CB 1.793 31.931 30.300 -0.270 0.000 1.238 128 R HN 0.647 nan 8.270 nan 0.000 0.459 129 T N 3.729 118.138 114.554 -0.243 0.000 2.770 129 T HA 0.346 4.696 4.350 -0.001 0.000 0.297 129 T C -1.002 173.559 174.700 -0.232 0.000 0.997 129 T CA -0.185 61.808 62.100 -0.178 0.000 0.949 129 T CB -0.019 68.790 68.868 -0.097 0.000 0.941 129 T HN 0.247 nan 8.240 nan 0.000 0.457 130 Y N 1.735 121.978 120.300 -0.095 0.000 2.304 130 Y HA 0.427 4.977 4.550 -0.001 0.000 0.327 130 Y C 1.287 177.077 175.900 -0.184 0.000 1.209 130 Y CA -0.471 57.546 58.100 -0.139 0.000 1.299 130 Y CB 0.992 39.292 38.460 -0.268 0.000 1.249 130 Y HN 0.422 nan 8.280 nan 0.000 0.519 131 T N 3.256 117.885 114.554 0.125 0.000 2.812 131 T HA 0.315 4.665 4.350 -0.001 0.000 0.282 131 T C -1.407 173.443 174.700 0.250 0.000 0.990 131 T CA -0.670 61.469 62.100 0.066 0.000 0.960 131 T CB 0.355 69.323 68.868 0.167 0.000 0.948 131 T HN 0.343 nan 8.240 nan 0.000 0.438 132 W N 3.128 124.374 121.300 -0.090 0.000 2.656 132 W HA 0.608 5.268 4.660 -0.001 0.000 0.327 132 W C 0.249 176.696 176.519 -0.120 0.000 1.041 132 W CA -1.348 55.951 57.345 -0.078 0.000 1.229 132 W CB 0.880 30.271 29.460 -0.115 0.000 1.397 132 W HN 0.442 nan 8.180 nan 0.000 0.479 133 R N 0.850 121.429 120.500 0.132 0.000 2.902 133 R HA 0.803 5.143 4.340 -0.001 0.000 0.258 133 R C -0.074 176.235 176.300 0.015 0.000 1.071 133 R CA -0.806 55.316 56.100 0.037 0.000 1.024 133 R CB 2.074 32.384 30.300 0.016 0.000 1.184 133 R HN 0.417 nan 8.270 nan 0.000 0.492 134 T N -1.689 112.867 114.554 0.003 0.000 2.903 134 T HA 0.447 4.796 4.350 -0.001 0.000 0.299 134 T C -0.782 173.927 174.700 0.014 0.000 1.093 134 T CA -1.016 61.065 62.100 -0.031 0.000 1.002 134 T CB 1.786 70.615 68.868 -0.065 0.000 1.127 134 T HN 0.775 nan 8.240 nan 0.000 0.488 135 H N -0.210 118.821 119.070 -0.065 0.000 2.797 135 H HA 0.622 5.178 4.556 -0.001 0.000 0.372 135 H C -1.140 174.152 175.328 -0.060 0.000 1.168 135 H CA -1.017 54.991 56.048 -0.068 0.000 1.163 135 H CB 1.486 31.195 29.762 -0.089 0.000 1.778 135 H HN 0.602 nan 8.280 nan 0.000 0.551 136 K N 1.486 121.878 120.400 -0.014 0.000 2.098 136 K HA 0.285 4.605 4.320 -0.001 0.000 0.257 136 K C -2.280 174.288 176.600 -0.053 0.000 0.999 136 K CA -1.597 54.656 56.287 -0.057 0.000 0.924 136 K CB 0.662 33.146 32.500 -0.027 0.000 1.028 136 K HN 0.462 nan 8.250 nan 0.000 0.466 137 P HA 0.196 nan 4.420 nan 0.000 0.274 137 P C -0.467 176.509 177.300 -0.540 0.000 1.237 137 P CA -0.274 62.658 63.100 -0.280 0.000 0.793 137 P CB 1.064 32.739 31.700 -0.042 0.000 0.977 138 G N 0.337 108.470 108.800 -1.111 0.000 2.368 138 G HA2 0.242 4.202 3.960 -0.001 0.000 0.293 138 G HA3 0.242 4.202 3.960 -0.001 0.000 0.293 138 G C -1.277 173.091 174.900 -0.887 0.000 1.467 138 G CA -0.824 43.690 45.100 -0.976 0.000 0.804 138 G HN 0.323 nan 8.290 nan 0.000 0.535 139 R N 0.703 120.994 120.500 -0.347 0.000 2.442 139 R HA 0.233 4.572 4.340 -0.001 0.000 0.291 139 R C 0.609 176.860 176.300 -0.082 0.000 1.069 139 R CA -0.088 55.987 56.100 -0.042 0.000 1.022 139 R CB 0.721 31.092 30.300 0.119 0.000 0.976 139 R HN 0.515 nan 8.270 nan 0.000 0.443 140 R N 1.331 121.798 120.500 -0.054 0.000 2.577 140 R HA 0.070 4.410 4.340 -0.001 0.000 0.269 140 R C 0.883 177.173 176.300 -0.016 0.000 1.084 140 R CA -0.782 55.287 56.100 -0.051 0.000 1.163 140 R CB 0.652 30.923 30.300 -0.048 0.000 1.100 140 R HN 0.533 nan 8.270 nan 0.000 0.547 141 D N 1.470 121.857 120.400 -0.022 0.000 2.190 141 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 141 D C 0.971 177.272 176.300 0.002 0.000 0.992 141 D CA 1.566 55.560 54.000 -0.009 0.000 0.854 141 D CB -0.125 40.666 40.800 -0.015 0.000 0.936 141 D HN 0.596 nan 8.370 nan 0.000 0.462 142 D N -0.348 120.052 120.400 0.001 0.000 2.338 142 D HA 0.037 4.677 4.640 -0.001 0.000 0.239 142 D C 1.498 177.813 176.300 0.026 0.000 1.095 142 D CA 0.808 54.814 54.000 0.010 0.000 0.888 142 D CB -0.421 40.382 40.800 0.005 0.000 0.899 142 D HN 0.219 nan 8.370 nan 0.000 0.525 143 G N -0.034 108.788 108.800 0.036 0.000 2.189 143 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.267 143 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.267 143 G C 0.553 175.510 174.900 0.095 0.000 0.975 143 G CA 0.994 46.132 45.100 0.062 0.000 0.644 143 G HN 0.845 nan 8.290 nan 0.000 0.537 144 T N -2.771 111.834 114.554 0.085 0.000 2.874 144 T HA 0.496 4.845 4.350 -0.001 0.000 0.281 144 T C 0.116 174.925 174.700 0.182 0.000 0.994 144 T CA -0.406 61.769 62.100 0.126 0.000 1.015 144 T CB 1.955 70.872 68.868 0.083 0.000 1.028 144 T HN 0.660 nan 8.240 nan 0.000 0.523 145 W N 2.779 124.089 121.300 0.016 0.000 2.349 145 W HA 0.410 5.070 4.660 -0.000 0.000 0.309 145 W C -0.108 176.432 176.519 0.034 0.000 1.083 145 W CA -0.978 56.381 57.345 0.024 0.000 1.224 145 W CB 0.982 30.457 29.460 0.025 0.000 1.256 145 W HN 0.780 nan 8.180 nan 0.000 0.461 146 R N 7.535 127.772 120.500 -0.437 0.000 2.267 146 R HA 0.144 4.483 4.340 -0.001 0.000 0.319 146 R C -1.517 174.609 176.300 -0.290 0.000 1.067 146 R CA -0.998 54.934 56.100 -0.279 0.000 0.936 146 R CB 1.278 31.419 30.300 -0.265 0.000 1.006 146 R HN 0.207 nan 8.270 nan 0.000 0.452 147 P HA -0.120 nan 4.420 nan 0.000 0.216 147 P C -0.108 177.238 177.300 0.076 0.000 1.157 147 P CA 1.578 64.762 63.100 0.139 0.000 0.880 147 P CB 0.040 31.843 31.700 0.171 0.000 0.791 148 G N -2.185 106.612 108.800 -0.004 0.000 2.692 148 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 148 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 148 G C 0.573 175.269 174.900 -0.340 0.000 1.243 148 G CA -0.184 44.732 45.100 -0.307 0.000 0.782 148 G HN 0.041 nan 8.290 nan 0.000 0.625 149 S N 0.419 115.812 115.700 -0.512 0.000 2.562 149 S HA 0.406 4.875 4.470 -0.001 0.000 0.221 149 S C 1.677 176.350 174.600 0.123 0.000 0.975 149 S CA 1.035 59.110 58.200 -0.208 0.000 0.918 149 S CB 0.121 63.151 63.200 -0.284 0.000 0.772 149 S HN 1.940 nan 8.310 nan 0.000 0.531 150 A N 1.478 124.328 122.820 0.051 0.000 2.567 150 A HA 0.536 4.855 4.320 -0.001 0.000 0.240 150 A C 0.905 178.542 177.584 0.089 0.000 1.053 150 A CA 0.727 52.799 52.037 0.058 0.000 0.755 150 A CB -0.442 18.551 19.000 -0.012 0.000 0.978 150 A HN 0.591 nan 8.150 nan 0.000 0.507 151 G N 0.478 109.227 108.800 -0.086 0.000 2.327 151 G HA2 0.412 4.371 3.960 -0.001 0.000 0.291 151 G HA3 0.412 4.371 3.960 -0.001 0.000 0.291 151 G C -1.659 172.747 174.900 -0.823 0.000 1.290 151 G CA -0.824 43.972 45.100 -0.507 0.000 0.857 151 G HN 0.602 nan 8.290 nan 0.000 0.520 152 Y N 0.344 120.189 120.300 -0.758 0.000 2.369 152 Y HA 0.641 5.191 4.550 -0.001 0.000 0.337 152 Y C 0.072 175.619 175.900 -0.589 0.000 0.961 152 Y CA -0.314 57.478 58.100 -0.514 0.000 1.186 152 Y CB 0.993 39.222 38.460 -0.385 0.000 1.139 152 Y HN 0.589 nan 8.280 nan 0.000 0.494 153 W N 1.317 122.673 121.300 0.092 0.000 3.459 153 W HA 0.653 5.312 4.660 -0.001 0.000 0.340 153 W C -0.568 176.037 176.519 0.144 0.000 1.275 153 W CA -0.696 56.707 57.345 0.096 0.000 0.985 153 W CB 1.164 30.617 29.460 -0.012 0.000 1.745 153 W HN 0.547 nan 8.180 nan 0.000 0.627 154 H N -1.904 117.288 119.070 0.204 0.000 2.950 154 H HA 0.518 5.074 4.556 -0.001 0.000 0.307 154 H C -1.693 173.674 175.328 0.066 0.000 1.403 154 H CA -1.438 54.630 56.048 0.033 0.000 1.145 154 H CB 1.301 31.028 29.762 -0.059 0.000 1.844 154 H HN 0.434 nan 8.280 nan 0.000 0.515 155 Y N -0.497 119.851 120.300 0.079 0.000 2.545 155 Y HA 0.832 5.382 4.550 -0.001 0.000 0.348 155 Y C -0.727 175.300 175.900 0.211 0.000 1.002 155 Y CA -0.955 57.104 58.100 -0.068 0.000 1.039 155 Y CB 1.578 39.983 38.460 -0.091 0.000 1.271 155 Y HN 1.217 nan 8.280 nan 0.000 0.467 156 H N -1.527 117.744 119.070 0.335 0.000 2.967 156 H HA 0.436 4.991 4.556 -0.001 0.000 0.318 156 H C -2.011 173.542 175.328 0.376 0.000 1.375 156 H CA -1.207 55.081 56.048 0.399 0.000 1.132 156 H CB 1.054 30.995 29.762 0.297 0.000 1.848 156 H HN 0.720 nan 8.280 nan 0.000 0.524 157 D N -0.964 119.764 120.400 0.547 0.000 2.339 157 D HA 0.108 4.748 4.640 -0.001 0.000 0.245 157 D C 0.114 176.637 176.300 0.372 0.000 1.115 157 D CA -0.005 54.223 54.000 0.380 0.000 0.917 157 D CB 0.616 41.576 40.800 0.266 0.000 1.192 157 D HN 0.699 nan 8.370 nan 0.000 0.428 158 H N 2.400 121.571 119.070 0.169 0.000 3.078 158 H HA 0.279 4.834 4.556 -0.001 0.000 0.263 158 H C 0.033 175.390 175.328 0.048 0.000 1.177 158 H CA 0.157 56.267 56.048 0.104 0.000 1.128 158 H CB 0.756 30.493 29.762 -0.042 0.000 1.623 158 H HN 0.270 nan 8.280 nan 0.000 0.592 159 V N 0.163 120.188 119.914 0.184 0.000 3.356 159 V HA 0.095 4.214 4.120 -0.001 0.000 0.274 159 V C 0.168 176.322 176.094 0.100 0.000 1.631 159 V CA 0.103 62.481 62.300 0.131 0.000 1.025 159 V CB 1.586 33.487 31.823 0.131 0.000 0.840 159 V HN -0.044 nan 8.190 nan 0.000 0.419 160 V N 1.991 121.965 119.914 0.101 0.000 2.455 160 V HA 0.612 4.732 4.120 -0.001 0.000 0.273 160 V C 1.470 177.601 176.094 0.061 0.000 1.045 160 V CA 1.320 63.666 62.300 0.076 0.000 0.976 160 V CB 0.095 31.959 31.823 0.069 0.000 0.993 160 V HN 0.616 nan 8.190 nan 0.000 0.475 161 G N 4.699 113.531 108.800 0.052 0.000 2.812 161 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 161 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 161 G C 0.414 175.345 174.900 0.050 0.000 1.275 161 G CA 0.703 45.830 45.100 0.046 0.000 0.769 161 G HN 1.396 nan 8.290 nan 0.000 0.527 162 T N -2.372 112.218 114.554 0.059 0.000 2.731 162 T HA 0.601 4.951 4.350 -0.001 0.000 0.300 162 T C 0.589 175.321 174.700 0.052 0.000 1.283 162 T CA 0.528 62.667 62.100 0.066 0.000 1.005 162 T CB 1.532 70.458 68.868 0.097 0.000 1.420 162 T HN 0.837 nan 8.240 nan 0.000 0.503 163 E N -0.410 119.799 120.200 0.015 0.000 2.463 163 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 163 E C 0.237 176.676 176.600 -0.269 0.000 1.083 163 E CA 0.032 56.386 56.400 -0.078 0.000 0.872 163 E CB -0.343 29.291 29.700 -0.110 0.000 0.966 163 E HN 0.676 nan 8.360 nan 0.000 0.491 164 H N -0.013 119.100 119.070 0.072 0.000 2.674 164 H HA 0.214 4.770 4.556 -0.001 0.000 0.274 164 H C 1.000 176.210 175.328 -0.198 0.000 1.121 164 H CA 0.315 56.295 56.048 -0.113 0.000 1.132 164 H CB 1.392 31.126 29.762 -0.047 0.000 1.606 164 H HN 0.422 nan 8.280 nan 0.000 0.558 165 G N 1.261 110.068 108.800 0.010 0.000 2.143 165 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.248 165 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.248 165 G C 1.284 176.207 174.900 0.038 0.000 0.991 165 G CA 0.846 45.974 45.100 0.046 0.000 0.689 165 G HN 0.379 nan 8.290 nan 0.000 0.522 166 T N 0.217 114.797 114.554 0.043 0.000 2.665 166 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 166 T C 2.597 177.311 174.700 0.023 0.000 1.035 166 T CA 2.481 64.597 62.100 0.027 0.000 1.151 166 T CB -0.525 68.365 68.868 0.037 0.000 0.862 166 T HN 0.981 nan 8.240 nan 0.000 0.438 167 G N 0.554 109.374 108.800 0.034 0.000 2.402 167 G HA2 0.005 3.964 3.960 -0.001 0.000 0.216 167 G HA3 0.005 3.964 3.960 -0.001 0.000 0.216 167 G C 1.706 176.624 174.900 0.030 0.000 1.162 167 G CA 0.953 46.072 45.100 0.031 0.000 0.777 167 G HN 0.573 nan 8.290 nan 0.000 0.539 168 G N 1.134 109.958 108.800 0.039 0.000 2.433 168 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 168 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 168 G C 1.779 176.700 174.900 0.035 0.000 1.186 168 G CA 0.861 45.984 45.100 0.037 0.000 0.779 168 G HN 0.420 nan 8.290 nan 0.000 0.543 169 I N 0.204 120.793 120.570 0.032 0.000 2.179 169 I HA -0.158 4.012 4.170 -0.001 0.000 0.242 169 I C 2.819 178.983 176.117 0.078 0.000 1.088 169 I CA 1.396 62.697 61.300 0.002 0.000 1.357 169 I CB -0.221 37.664 38.000 -0.191 0.000 1.051 169 I HN 0.108 nan 8.210 nan 0.000 0.409 170 R N 1.064 121.592 120.500 0.046 0.000 2.091 170 R HA -0.191 4.148 4.340 -0.001 0.000 0.238 170 R C 1.947 178.296 176.300 0.081 0.000 1.136 170 R CA 1.878 58.019 56.100 0.067 0.000 0.959 170 R CB -0.157 30.168 30.300 0.041 0.000 0.856 170 R HN 0.346 nan 8.270 nan 0.000 0.437 171 N N -0.974 117.752 118.700 0.043 0.000 2.459 171 N HA -0.011 4.729 4.740 -0.001 0.000 0.181 171 N C 0.818 176.313 175.510 -0.025 0.000 1.046 171 N CA 1.421 54.478 53.050 0.012 0.000 0.904 171 N CB 0.758 39.239 38.487 -0.009 0.000 0.964 171 N HN 0.552 nan 8.380 nan 0.000 0.444 172 G N -0.622 108.154 108.800 -0.040 0.000 2.234 172 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.153 172 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.153 172 G C -0.210 174.407 174.900 -0.471 0.000 1.013 172 G CA -0.547 44.377 45.100 -0.293 0.000 0.712 172 G HN 0.195 nan 8.290 nan 0.000 0.491 173 L N 2.166 123.274 121.223 -0.192 0.000 2.384 173 L HA 0.500 4.840 4.340 -0.001 0.000 0.258 173 L C 0.229 177.261 176.870 0.270 0.000 1.266 173 L CA -0.571 54.184 54.840 -0.142 0.000 1.162 173 L CB -0.799 41.135 42.059 -0.209 0.000 1.375 173 L HN 0.403 nan 8.230 nan 0.000 0.420 174 Y N -0.624 119.835 120.300 0.265 0.000 2.581 174 Y HA 0.911 5.461 4.550 -0.001 0.000 0.337 174 Y C -0.146 175.722 175.900 -0.052 0.000 1.108 174 Y CA -1.394 56.799 58.100 0.155 0.000 1.033 174 Y CB 1.425 39.895 38.460 0.015 0.000 1.318 174 Y HN 0.117 nan 8.280 nan 0.000 0.459 175 G N 0.840 109.398 108.800 -0.403 0.000 2.576 175 G HA2 0.657 4.617 3.960 -0.001 0.000 0.290 175 G HA3 0.657 4.617 3.960 -0.001 0.000 0.290 175 G C -3.680 170.795 174.900 -0.709 0.000 1.442 175 G CA -1.790 42.936 45.100 -0.623 0.000 0.792 175 G HN 0.480 nan 8.290 nan 0.000 0.491 176 P HA 0.631 nan 4.420 nan 0.000 0.287 176 P C -0.872 176.528 177.300 0.166 0.000 1.270 176 P CA -0.708 62.379 63.100 -0.022 0.000 0.844 176 P CB 2.364 34.050 31.700 -0.025 0.000 1.068 177 V N 3.366 123.411 119.914 0.219 0.000 2.638 177 V HA 0.454 4.574 4.120 -0.001 0.000 0.306 177 V C 0.188 176.406 176.094 0.207 0.000 1.052 177 V CA -0.556 61.906 62.300 0.270 0.000 0.885 177 V CB 1.909 33.902 31.823 0.284 0.000 0.999 177 V HN 0.408 nan 8.190 nan 0.000 0.424 178 I N 4.101 124.751 120.570 0.134 0.000 2.433 178 I HA 0.566 4.736 4.170 -0.001 0.000 0.292 178 I C -0.838 175.293 176.117 0.022 0.000 1.001 178 I CA -0.905 60.397 61.300 0.002 0.000 1.119 178 I CB 2.250 40.211 38.000 -0.065 0.000 1.289 178 I HN 0.284 nan 8.210 nan 0.000 0.438 179 V N 6.408 126.325 119.914 0.005 0.000 2.409 179 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 179 V C 0.004 176.054 176.094 -0.073 0.000 1.020 179 V CA -0.812 61.500 62.300 0.020 0.000 0.848 179 V CB 1.610 33.501 31.823 0.114 0.000 0.990 179 V HN 0.609 nan 8.190 nan 0.000 0.430 180 R N 3.130 123.592 120.500 -0.063 0.000 2.428 180 R HA 0.550 4.889 4.340 -0.001 0.000 0.294 180 R C -0.150 176.123 176.300 -0.045 0.000 1.000 180 R CA -0.774 55.281 56.100 -0.075 0.000 0.960 180 R CB 1.926 32.194 30.300 -0.053 0.000 1.076 180 R HN 0.694 nan 8.270 nan 0.000 0.475 181 R N 1.305 121.782 120.500 -0.038 0.000 2.457 181 R HA 0.146 4.486 4.340 -0.001 0.000 0.284 181 R C -0.192 176.106 176.300 -0.004 0.000 1.024 181 R CA -0.511 55.581 56.100 -0.013 0.000 1.025 181 R CB 0.929 31.232 30.300 0.005 0.000 1.063 181 R HN 0.410 nan 8.270 nan 0.000 0.493 182 K N 2.050 122.453 120.400 0.006 0.000 2.511 182 K HA -0.020 4.300 4.320 -0.001 0.000 0.280 182 K C 0.382 176.992 176.600 0.016 0.000 1.008 182 K CA 1.599 57.893 56.287 0.011 0.000 1.050 182 K CB 0.169 32.679 32.500 0.016 0.000 0.889 182 K HN 0.884 nan 8.250 nan 0.000 0.484 183 G N 3.045 111.853 108.800 0.013 0.000 2.176 183 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 183 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 183 G C -0.179 174.729 174.900 0.014 0.000 0.979 183 G CA 0.171 45.280 45.100 0.016 0.000 0.641 183 G HN 0.726 nan 8.290 nan 0.000 0.530 184 D N 0.217 120.621 120.400 0.008 0.000 2.449 184 D HA 0.376 5.016 4.640 -0.001 0.000 0.236 184 D C 0.941 177.247 176.300 0.009 0.000 1.149 184 D CA 0.132 54.135 54.000 0.005 0.000 0.878 184 D CB 1.319 42.109 40.800 -0.016 0.000 1.198 184 D HN 0.197 nan 8.370 nan 0.000 0.446 185 V N 3.270 123.194 119.914 0.018 0.000 2.461 185 V HA 0.180 4.300 4.120 -0.001 0.000 0.275 185 V C 0.533 176.636 176.094 0.016 0.000 1.047 185 V CA -0.524 61.788 62.300 0.021 0.000 0.955 185 V CB 0.679 32.521 31.823 0.032 0.000 0.988 185 V HN 0.267 nan 8.190 nan 0.000 0.471 186 L N 7.861 129.090 121.223 0.010 0.000 2.307 186 L HA 0.521 4.861 4.340 -0.001 0.000 0.282 186 L C -1.901 174.970 176.870 0.001 0.000 1.051 186 L CA -1.525 53.316 54.840 0.002 0.000 0.804 186 L CB 1.739 43.797 42.059 -0.001 0.000 1.197 186 L HN 0.481 nan 8.230 nan 0.000 0.431 187 P HA 0.209 nan 4.420 nan 0.000 0.281 187 P C -0.554 176.734 177.300 -0.020 0.000 1.281 187 P CA -0.490 62.598 63.100 -0.021 0.000 0.811 187 P CB 1.444 33.108 31.700 -0.060 0.000 1.154 188 D N -0.864 119.529 120.400 -0.013 0.000 2.162 188 D HA 0.141 4.781 4.640 -0.001 0.000 0.203 188 D C 0.567 176.845 176.300 -0.036 0.000 0.967 188 D CA 1.175 55.172 54.000 -0.005 0.000 0.840 188 D CB 0.187 41.003 40.800 0.025 0.000 0.972 188 D HN 0.483 nan 8.370 nan 0.000 0.482 189 A N -0.360 122.406 122.820 -0.090 0.000 2.549 189 A HA 0.581 4.900 4.320 -0.001 0.000 0.297 189 A C -0.866 176.498 177.584 -0.367 0.000 1.061 189 A CA -0.552 51.361 52.037 -0.207 0.000 0.690 189 A CB 1.798 20.681 19.000 -0.194 0.000 1.287 189 A HN -0.100 nan 8.150 nan 0.000 0.402 190 T N 2.824 117.111 114.554 -0.445 0.000 2.792 190 T HA 0.616 4.966 4.350 -0.001 0.000 0.280 190 T C -0.822 173.481 174.700 -0.662 0.000 0.990 190 T CA -0.294 61.520 62.100 -0.477 0.000 0.960 190 T CB 0.472 69.190 68.868 -0.250 0.000 0.939 190 T HN 0.597 nan 8.240 nan 0.000 0.439 191 H N 1.284 120.110 119.070 -0.406 0.000 2.529 191 H HA 0.516 5.072 4.556 -0.001 0.000 0.348 191 H C -0.326 174.666 175.328 -0.560 0.000 1.152 191 H CA -0.618 55.110 56.048 -0.533 0.000 1.202 191 H CB 1.789 30.878 29.762 -1.121 0.000 1.562 191 H HN 0.439 nan 8.280 nan 0.000 0.515 192 T N 3.694 118.100 114.554 -0.247 0.000 2.786 192 T HA 0.469 4.818 4.350 -0.001 0.000 0.283 192 T C 0.553 175.145 174.700 -0.180 0.000 0.992 192 T CA -0.568 61.381 62.100 -0.252 0.000 0.954 192 T CB 0.527 69.326 68.868 -0.114 0.000 0.934 192 T HN 0.324 nan 8.240 nan 0.000 0.440 193 I N 3.229 123.590 120.570 -0.349 0.000 2.406 193 I HA 0.534 4.704 4.170 -0.001 0.000 0.290 193 I C -0.747 175.179 176.117 -0.320 0.000 0.999 193 I CA -1.079 60.079 61.300 -0.238 0.000 1.124 193 I CB 1.917 39.678 38.000 -0.398 0.000 1.289 193 I HN 0.246 nan 8.210 nan 0.000 0.441 194 V N 6.434 126.289 119.914 -0.099 0.000 2.443 194 V HA 0.375 4.495 4.120 -0.001 0.000 0.293 194 V C -0.624 175.514 176.094 0.072 0.000 1.021 194 V CA -0.541 61.659 62.300 -0.167 0.000 0.848 194 V CB 1.763 33.479 31.823 -0.179 0.000 0.998 194 V HN 0.354 nan 8.190 nan 0.000 0.424 195 F N 3.801 123.621 119.950 -0.217 0.000 2.375 195 F HA 0.449 4.976 4.527 -0.001 0.000 0.362 195 F C 0.517 176.188 175.800 -0.215 0.000 1.129 195 F CA -1.135 56.707 58.000 -0.263 0.000 1.154 195 F CB 0.646 39.353 39.000 -0.488 0.000 1.205 195 F HN 0.505 nan 8.300 nan 0.000 0.513 196 N N 3.855 122.578 118.700 0.039 0.000 2.479 196 N HA 0.239 4.979 4.740 -0.001 0.000 0.261 196 N C 0.098 175.676 175.510 0.113 0.000 0.979 196 N CA -0.086 52.990 53.050 0.043 0.000 0.930 196 N CB 0.679 39.162 38.487 -0.007 0.000 1.172 196 N HN 0.517 nan 8.380 nan 0.000 0.499 197 D N 1.484 122.008 120.400 0.207 0.000 3.740 197 D HA -0.284 4.356 4.640 -0.001 0.000 0.147 197 D C 0.242 176.713 176.300 0.285 0.000 0.885 197 D CA 1.382 55.593 54.000 0.351 0.000 1.051 197 D CB -0.327 40.616 40.800 0.238 0.000 0.480 197 D HN 0.556 nan 8.370 nan 0.000 0.469 198 M N 1.210 120.870 119.600 0.100 0.000 3.007 198 M HA 0.176 4.656 4.480 -0.001 0.000 0.288 198 M C 0.281 176.489 176.300 -0.153 0.000 1.246 198 M CA 0.177 55.392 55.300 -0.140 0.000 1.040 198 M CB -0.308 32.140 32.600 -0.253 0.000 1.254 198 M HN 0.384 nan 8.290 nan 0.000 0.517 199 T N -1.825 112.667 114.554 -0.104 0.000 2.896 199 T HA 0.747 5.096 4.350 -0.001 0.000 0.297 199 T C -0.441 174.229 174.700 -0.049 0.000 1.108 199 T CA -0.721 61.336 62.100 -0.072 0.000 1.004 199 T CB 2.231 71.106 68.868 0.012 0.000 1.159 199 T HN 0.196 nan 8.240 nan 0.000 0.499 200 I N 2.590 123.165 120.570 0.008 0.000 2.336 200 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 200 I C -0.056 176.165 176.117 0.173 0.000 0.991 200 I CA -0.866 60.534 61.300 0.166 0.000 1.227 200 I CB 0.901 39.052 38.000 0.252 0.000 1.366 200 I HN 0.731 nan 8.210 nan 0.000 0.466 201 N N 4.559 123.394 118.700 0.225 0.000 2.710 201 N HA -0.269 4.470 4.740 -0.001 0.000 0.249 201 N C 0.182 175.814 175.510 0.203 0.000 1.059 201 N CA 1.018 54.221 53.050 0.255 0.000 0.720 201 N CB -1.388 37.225 38.487 0.211 0.000 0.983 201 N HN 0.819 nan 8.380 nan 0.000 0.544 202 N N -2.303 116.517 118.700 0.200 0.000 2.778 202 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 202 N C -0.305 175.247 175.510 0.070 0.000 1.069 202 N CA 1.430 54.562 53.050 0.137 0.000 0.831 202 N CB -0.550 38.019 38.487 0.136 0.000 1.142 202 N HN 0.561 nan 8.380 nan 0.000 0.573 203 R N 0.785 121.320 120.500 0.058 0.000 2.560 203 R HA 0.308 4.648 4.340 -0.001 0.000 0.270 203 R C 0.464 176.764 176.300 -0.000 0.000 1.074 203 R CA -0.455 55.659 56.100 0.025 0.000 1.140 203 R CB 0.751 31.063 30.300 0.020 0.000 1.073 203 R HN 0.071 nan 8.270 nan 0.000 0.527 204 K N 2.054 122.450 120.400 -0.007 0.000 2.380 204 K HA 0.079 4.398 4.320 -0.001 0.000 0.267 204 K C -2.167 174.406 176.600 -0.045 0.000 0.990 204 K CA -1.290 54.987 56.287 -0.018 0.000 0.946 204 K CB 0.124 32.621 32.500 -0.004 0.000 0.937 204 K HN 0.284 nan 8.250 nan 0.000 0.491 205 P HA -0.114 nan 4.420 nan 0.000 0.263 205 P C -0.952 176.289 177.300 -0.098 0.000 1.175 205 P CA 0.718 63.710 63.100 -0.179 0.000 0.761 205 P CB 0.233 31.850 31.700 -0.138 0.000 0.794 206 H N -0.120 118.905 119.070 -0.073 0.000 2.839 206 H HA -0.126 4.430 4.556 -0.001 0.000 0.298 206 H C 0.350 175.632 175.328 -0.077 0.000 1.224 206 H CA 1.448 57.447 56.048 -0.083 0.000 1.144 206 H CB -2.315 27.402 29.762 -0.075 0.000 1.372 206 H HN 0.562 nan 8.280 nan 0.000 0.408 207 T N -2.887 111.664 114.554 -0.004 0.000 3.442 207 T HA 0.511 4.860 4.350 -0.001 0.000 0.295 207 T C 1.092 175.764 174.700 -0.047 0.000 1.007 207 T CA 0.770 62.859 62.100 -0.019 0.000 0.962 207 T CB 1.043 69.904 68.868 -0.012 0.000 1.187 207 T HN 1.125 nan 8.240 nan 0.000 0.490 208 G N 2.605 111.365 108.800 -0.067 0.000 2.512 208 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.240 208 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.240 208 G C -2.783 172.108 174.900 -0.016 0.000 1.246 208 G CA -0.402 44.649 45.100 -0.083 0.000 0.919 208 G HN 0.596 nan 8.290 nan 0.000 0.577 209 P HA 0.423 nan 4.420 nan 0.000 0.276 209 P C -1.127 175.970 177.300 -0.339 0.000 1.244 209 P CA -0.098 62.878 63.100 -0.208 0.000 0.801 209 P CB 0.817 32.330 31.700 -0.313 0.000 1.006 210 D N 0.939 121.067 120.400 -0.454 0.000 2.192 210 D HA 0.462 5.102 4.640 -0.001 0.000 0.246 210 D C -0.307 175.618 176.300 -0.626 0.000 1.042 210 D CA 0.085 53.877 54.000 -0.348 0.000 0.847 210 D CB 0.593 41.296 40.800 -0.163 0.000 1.186 210 D HN 0.166 nan 8.370 nan 0.000 0.461 211 F N 0.338 120.328 119.950 0.067 0.000 2.523 211 F HA 0.420 4.947 4.527 -0.001 0.000 0.329 211 F C 0.897 176.703 175.800 0.010 0.000 1.061 211 F CA -0.813 57.135 58.000 -0.087 0.000 0.967 211 F CB 1.555 40.316 39.000 -0.399 0.000 1.218 211 F HN -0.008 nan 8.300 nan 0.000 0.480 212 E N 0.797 121.100 120.200 0.171 0.000 2.266 212 E HA 0.796 5.145 4.350 -0.001 0.000 0.268 212 E C -1.182 175.485 176.600 0.111 0.000 0.879 212 E CA -1.049 55.401 56.400 0.083 0.000 0.762 212 E CB 2.612 32.349 29.700 0.061 0.000 1.199 212 E HN 0.699 nan 8.360 nan 0.000 0.422 213 A N 1.537 124.355 122.820 -0.004 0.000 2.602 213 A HA 0.710 5.030 4.320 -0.001 0.000 0.290 213 A C -0.879 176.709 177.584 0.006 0.000 1.114 213 A CA -0.671 51.392 52.037 0.044 0.000 0.683 213 A CB 1.909 20.961 19.000 0.088 0.000 1.281 213 A HN 0.421 nan 8.150 nan 0.000 0.416 214 T N 0.761 115.344 114.554 0.049 0.000 2.859 214 T HA 0.496 4.846 4.350 -0.001 0.000 0.281 214 T C 0.048 174.791 174.700 0.071 0.000 1.005 214 T CA -0.404 61.726 62.100 0.051 0.000 1.025 214 T CB 1.337 70.239 68.868 0.056 0.000 0.977 214 T HN 0.681 nan 8.240 nan 0.000 0.458 215 V N 2.916 122.877 119.914 0.080 0.000 2.625 215 V HA 0.289 4.409 4.120 -0.001 0.000 0.305 215 V C 1.618 177.768 176.094 0.093 0.000 1.055 215 V CA 1.814 64.176 62.300 0.103 0.000 1.209 215 V CB -0.197 31.689 31.823 0.105 0.000 0.877 215 V HN 1.307 nan 8.190 nan 0.000 0.489 216 G N 3.737 112.600 108.800 0.105 0.000 2.259 216 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 216 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 216 G C -0.063 174.893 174.900 0.094 0.000 1.001 216 G CA -0.043 45.112 45.100 0.091 0.000 0.627 216 G HN 0.666 nan 8.290 nan 0.000 0.501 217 D N 0.568 121.030 120.400 0.104 0.000 2.399 217 D HA 0.386 5.025 4.640 -0.001 0.000 0.241 217 D C 0.793 177.160 176.300 0.112 0.000 1.133 217 D CA 0.030 54.092 54.000 0.103 0.000 0.890 217 D CB 0.687 41.558 40.800 0.117 0.000 1.201 217 D HN 0.411 nan 8.370 nan 0.000 0.432 218 R N 1.822 122.371 120.500 0.082 0.000 2.235 218 R HA 0.340 4.679 4.340 -0.001 0.000 0.338 218 R C -1.257 175.066 176.300 0.038 0.000 1.087 218 R CA -0.469 55.670 56.100 0.065 0.000 0.948 218 R CB 0.148 30.475 30.300 0.046 0.000 1.099 218 R HN 0.137 nan 8.270 nan 0.000 0.483 219 V N 3.986 123.924 119.914 0.039 0.000 2.483 219 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 219 V C -0.064 175.929 176.094 -0.168 0.000 1.035 219 V CA -0.660 61.626 62.300 -0.024 0.000 0.896 219 V CB 1.610 33.476 31.823 0.072 0.000 0.986 219 V HN 0.728 nan 8.190 nan 0.000 0.447 220 E N 4.257 124.293 120.200 -0.273 0.000 2.171 220 E HA 0.512 4.861 4.350 -0.001 0.000 0.271 220 E C -1.436 174.784 176.600 -0.634 0.000 0.916 220 E CA -0.685 55.472 56.400 -0.406 0.000 0.774 220 E CB 1.296 30.838 29.700 -0.264 0.000 1.128 220 E HN 0.488 nan 8.360 nan 0.000 0.403 221 I N 4.715 124.661 120.570 -1.040 0.000 2.378 221 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 221 I C -0.408 174.937 176.117 -1.287 0.000 0.992 221 I CA -0.902 59.650 61.300 -1.247 0.000 1.154 221 I CB 1.380 38.338 38.000 -1.737 0.000 1.315 221 I HN 0.341 nan 8.210 nan 0.000 0.448 222 V N 6.910 126.249 119.914 -0.959 0.000 2.370 222 V HA 0.449 4.568 4.120 -0.001 0.000 0.283 222 V C 0.168 175.697 176.094 -0.942 0.000 1.023 222 V CA -0.486 61.283 62.300 -0.886 0.000 0.857 222 V CB 1.875 33.414 31.823 -0.472 0.000 0.985 222 V HN 0.615 nan 8.190 nan 0.000 0.443 223 M N 6.911 125.790 119.600 -1.202 0.000 2.190 223 M HA 0.634 5.114 4.480 -0.001 0.000 0.312 223 M C -1.423 174.279 176.300 -0.996 0.000 0.990 223 M CA -0.328 54.185 55.300 -1.311 0.000 0.927 223 M CB 1.300 32.657 32.600 -2.072 0.000 1.571 223 M HN 0.539 nan 8.290 nan 0.000 0.427 224 I N 2.711 122.832 120.570 -0.749 0.000 2.689 224 I HA 0.500 4.669 4.170 -0.001 0.000 0.299 224 I C -0.247 175.534 176.117 -0.560 0.000 1.059 224 I CA -0.496 60.413 61.300 -0.652 0.000 1.055 224 I CB 2.757 40.384 38.000 -0.621 0.000 1.243 224 I HN 0.516 nan 8.210 nan 0.000 0.425 225 T N 3.135 117.376 114.554 -0.522 0.000 2.863 225 T HA 0.551 4.901 4.350 -0.001 0.000 0.285 225 T C -0.922 173.497 174.700 -0.468 0.000 1.009 225 T CA -0.618 61.303 62.100 -0.297 0.000 0.989 225 T CB 1.185 70.038 68.868 -0.024 0.000 1.004 225 T HN 0.378 nan 8.240 nan 0.000 0.455 226 H N -0.106 118.885 119.070 -0.132 0.000 2.980 226 H HA 0.702 5.257 4.556 -0.001 0.000 0.367 226 H C 0.483 175.789 175.328 -0.037 0.000 1.206 226 H CA 0.496 56.457 56.048 -0.146 0.000 1.126 226 H CB 1.964 31.548 29.762 -0.296 0.000 1.838 226 H HN 0.999 nan 8.280 nan 0.000 0.552 227 G N 1.614 110.485 108.800 0.119 0.000 2.460 227 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.207 227 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.207 227 G C 0.259 175.112 174.900 -0.079 0.000 1.170 227 G CA 0.034 45.146 45.100 0.019 0.000 1.151 227 G HN 0.477 nan 8.290 nan 0.000 0.575 228 E N -0.300 119.731 120.200 -0.281 0.000 2.447 228 E HA 0.259 4.609 4.350 -0.001 0.000 0.204 228 E C -0.135 176.217 176.600 -0.412 0.000 0.977 228 E CA 0.587 56.710 56.400 -0.461 0.000 0.950 228 E CB 0.589 29.768 29.700 -0.869 0.000 0.975 228 E HN 0.422 nan 8.360 nan 0.000 0.496 229 Y N 0.184 120.507 120.300 0.039 0.000 2.487 229 Y HA 0.292 4.841 4.550 -0.001 0.000 0.337 229 Y C 0.173 175.992 175.900 -0.134 0.000 1.076 229 Y CA -1.986 56.068 58.100 -0.075 0.000 1.115 229 Y CB 0.504 38.828 38.460 -0.227 0.000 1.235 229 Y HN -0.098 nan 8.280 nan 0.000 0.468 230 Y N 0.669 120.976 120.300 0.013 0.000 2.307 230 Y HA 0.678 5.228 4.550 -0.001 0.000 0.324 230 Y C -0.645 175.105 175.900 -0.249 0.000 1.238 230 Y CA -0.694 57.392 58.100 -0.022 0.000 1.280 230 Y CB 0.791 39.273 38.460 0.036 0.000 1.248 230 Y HN 0.576 nan 8.280 nan 0.000 0.508 231 H N 0.544 119.737 119.070 0.205 0.000 2.960 231 H HA 0.466 5.022 4.556 -0.001 0.000 0.338 231 H C -1.137 174.425 175.328 0.390 0.000 1.261 231 H CA -0.592 55.584 56.048 0.214 0.000 1.136 231 H CB 2.101 32.168 29.762 0.509 0.000 1.875 231 H HN 0.774 nan 8.280 nan 0.000 0.550 232 T N -0.881 113.994 114.554 0.534 0.000 2.890 232 T HA 0.350 4.699 4.350 -0.001 0.000 0.295 232 T C -0.734 174.330 174.700 0.607 0.000 0.993 232 T CA -0.733 61.656 62.100 0.482 0.000 0.979 232 T CB 0.612 69.675 68.868 0.326 0.000 0.967 232 T HN 0.318 nan 8.240 nan 0.000 0.441 233 F N 4.180 124.420 119.950 0.483 0.000 2.438 233 F HA 0.560 5.087 4.527 -0.001 0.000 0.356 233 F C -0.035 176.062 175.800 0.495 0.000 1.099 233 F CA -0.260 58.037 58.000 0.495 0.000 1.185 233 F CB 0.464 39.670 39.000 0.345 0.000 1.115 233 F HN 0.867 nan 8.300 nan 0.000 0.526 234 H N 6.668 125.509 119.070 -0.382 0.000 2.667 234 H HA 0.531 5.086 4.556 -0.001 0.000 0.353 234 H C -1.473 173.659 175.328 -0.327 0.000 1.072 234 H CA -1.096 54.798 56.048 -0.256 0.000 1.214 234 H CB 1.294 30.984 29.762 -0.121 0.000 1.600 234 H HN 0.716 nan 8.280 nan 0.000 0.527 235 M N 4.460 123.776 119.600 -0.474 0.000 2.243 235 M HA 0.264 4.743 4.480 -0.001 0.000 0.324 235 M C -0.426 175.741 176.300 -0.221 0.000 1.031 235 M CA -0.589 54.573 55.300 -0.231 0.000 0.949 235 M CB 1.528 34.186 32.600 0.096 0.000 1.615 235 M HN 0.659 nan 8.290 nan 0.000 0.430 236 H N 1.040 120.016 119.070 -0.157 0.000 2.815 236 H HA 0.090 4.646 4.556 -0.001 0.000 0.350 236 H C 1.179 176.607 175.328 0.166 0.000 1.080 236 H CA 1.001 57.147 56.048 0.163 0.000 1.433 236 H CB 0.729 30.773 29.762 0.470 0.000 1.432 236 H HN 1.070 nan 8.280 nan 0.000 0.592 237 G N 2.200 110.996 108.800 -0.007 0.000 2.220 237 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.269 237 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.269 237 G C -0.252 174.106 174.900 -0.903 0.000 0.977 237 G CA 0.715 45.367 45.100 -0.747 0.000 0.634 237 G HN 0.808 nan 8.290 nan 0.000 0.539 238 H N -0.771 118.219 119.070 -0.134 0.000 2.895 238 H HA 0.827 5.383 4.556 -0.001 0.000 0.373 238 H C 0.277 175.652 175.328 0.078 0.000 1.174 238 H CA -0.396 55.639 56.048 -0.022 0.000 1.144 238 H CB 1.369 31.153 29.762 0.038 0.000 1.793 238 H HN 0.579 nan 8.280 nan 0.000 0.551 239 R N 0.702 121.325 120.500 0.205 0.000 2.739 239 R HA 0.555 4.894 4.340 -0.001 0.000 0.271 239 R C -1.817 174.576 176.300 0.155 0.000 1.010 239 R CA -1.097 55.037 56.100 0.057 0.000 0.897 239 R CB 2.101 32.331 30.300 -0.117 0.000 1.236 239 R HN 0.768 nan 8.270 nan 0.000 0.466 240 W N -0.227 120.942 121.300 -0.218 0.000 3.018 240 W HA 0.801 5.460 4.660 -0.001 0.000 0.352 240 W C -1.636 174.796 176.519 -0.146 0.000 1.230 240 W CA -1.202 56.024 57.345 -0.199 0.000 1.162 240 W CB 0.938 30.154 29.460 -0.407 0.000 1.483 240 W HN 0.783 nan 8.180 nan 0.000 0.584 241 A N 1.474 124.341 122.820 0.079 0.000 2.331 241 A HA 0.316 4.635 4.320 -0.001 0.000 0.283 241 A C -0.478 177.129 177.584 0.038 0.000 1.142 241 A CA -0.267 51.766 52.037 -0.007 0.000 0.812 241 A CB 0.462 19.495 19.000 0.055 0.000 1.074 241 A HN 0.604 nan 8.150 nan 0.000 0.497 242 D N 1.737 122.085 120.400 -0.086 0.000 2.713 242 D HA 0.206 4.845 4.640 -0.001 0.000 0.229 242 D C 0.098 176.396 176.300 -0.003 0.000 1.136 242 D CA 0.119 54.086 54.000 -0.055 0.000 1.010 242 D CB -0.378 40.331 40.800 -0.152 0.000 1.084 242 D HN 0.648 nan 8.370 nan 0.000 0.495 243 N N -0.695 118.043 118.700 0.064 0.000 3.513 243 N HA 0.227 4.967 4.740 -0.001 0.000 0.351 243 N C 0.964 176.533 175.510 0.099 0.000 1.624 243 N CA -0.745 52.341 53.050 0.060 0.000 0.712 243 N CB 0.637 39.153 38.487 0.048 0.000 2.106 243 N HN -0.049 nan 8.380 nan 0.000 0.649 244 R N -0.892 119.660 120.500 0.086 0.000 2.070 244 R HA -0.083 4.257 4.340 -0.001 0.000 0.233 244 R C 1.172 177.578 176.300 0.176 0.000 1.137 244 R CA 2.588 58.742 56.100 0.091 0.000 0.945 244 R CB -0.740 29.592 30.300 0.053 0.000 0.845 244 R HN 0.833 nan 8.270 nan 0.000 0.430 245 T N -3.662 110.994 114.554 0.170 0.000 3.081 245 T HA 0.222 4.572 4.350 -0.001 0.000 0.250 245 T C 1.314 176.170 174.700 0.260 0.000 1.100 245 T CA 0.487 62.728 62.100 0.235 0.000 1.038 245 T CB 0.635 69.586 68.868 0.139 0.000 0.962 245 T HN 0.508 nan 8.240 nan 0.000 0.516 246 G N 1.274 110.224 108.800 0.251 0.000 2.184 246 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.264 246 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.264 246 G C -0.011 175.043 174.900 0.257 0.000 0.975 246 G CA 0.370 45.662 45.100 0.321 0.000 0.642 246 G HN 0.662 nan 8.290 nan 0.000 0.536 247 I N 0.422 121.096 120.570 0.173 0.000 2.646 247 I HA 0.498 4.668 4.170 -0.001 0.000 0.299 247 I C 0.546 176.713 176.117 0.084 0.000 1.036 247 I CA -1.237 60.139 61.300 0.125 0.000 1.074 247 I CB 1.916 39.980 38.000 0.107 0.000 1.258 247 I HN -0.101 nan 8.210 nan 0.000 0.430 248 L N 3.381 124.639 121.223 0.059 0.000 2.371 248 L HA 0.208 4.547 4.340 -0.001 0.000 0.272 248 L C 1.578 178.467 176.870 0.031 0.000 1.124 248 L CA -0.199 54.662 54.840 0.034 0.000 0.816 248 L CB 1.446 43.515 42.059 0.017 0.000 1.129 248 L HN 0.794 nan 8.230 nan 0.000 0.448 249 T N -1.039 113.528 114.554 0.022 0.000 2.867 249 T HA 0.189 4.539 4.350 -0.001 0.000 0.268 249 T C 0.800 175.507 174.700 0.011 0.000 1.057 249 T CA 0.609 62.719 62.100 0.017 0.000 1.136 249 T CB 0.149 69.022 68.868 0.009 0.000 0.874 249 T HN 0.858 nan 8.240 nan 0.000 0.466 250 G N 1.166 109.970 108.800 0.007 0.000 2.399 250 G HA2 0.383 4.342 3.960 -0.001 0.000 0.256 250 G HA3 0.383 4.342 3.960 -0.001 0.000 0.256 250 G C -2.477 172.422 174.900 -0.002 0.000 1.236 250 G CA -0.216 44.887 45.100 0.004 0.000 0.914 250 G HN -0.001 nan 8.290 nan 0.000 0.482 251 P HA 0.188 nan 4.420 nan 0.000 0.236 251 P C 0.269 177.562 177.300 -0.012 0.000 1.177 251 P CA 0.866 63.961 63.100 -0.008 0.000 0.773 251 P CB 0.222 31.918 31.700 -0.008 0.000 0.878 252 D N -0.703 119.689 120.400 -0.013 0.000 2.349 252 D HA -0.023 4.617 4.640 -0.001 0.000 0.215 252 D C 0.311 176.600 176.300 -0.019 0.000 1.016 252 D CA 0.600 54.590 54.000 -0.017 0.000 0.870 252 D CB -0.309 40.479 40.800 -0.019 0.000 0.917 252 D HN 0.154 nan 8.370 nan 0.000 0.524 253 D N 1.453 121.843 120.400 -0.015 0.000 2.336 253 D HA 0.066 4.706 4.640 -0.001 0.000 0.249 253 D C -1.550 174.738 176.300 -0.021 0.000 1.213 253 D CA -1.707 52.283 54.000 -0.016 0.000 0.870 253 D CB 1.594 42.390 40.800 -0.007 0.000 1.076 253 D HN -0.000 nan 8.370 nan 0.000 0.483 254 P HA 0.083 nan 4.420 nan 0.000 0.257 254 P C -0.140 177.138 177.300 -0.038 0.000 1.281 254 P CA -0.324 62.758 63.100 -0.031 0.000 0.826 254 P CB 0.262 31.945 31.700 -0.029 0.000 1.237 255 S N 1.214 116.892 115.700 -0.035 0.000 2.558 255 S HA 0.006 4.476 4.470 -0.001 0.000 0.291 255 S C 0.634 175.192 174.600 -0.070 0.000 1.306 255 S CA -0.130 58.042 58.200 -0.046 0.000 1.056 255 S CB 0.363 63.545 63.200 -0.031 0.000 0.836 255 S HN 0.204 nan 8.310 nan 0.000 0.504 256 R N 2.053 122.498 120.500 -0.092 0.000 2.537 256 R HA 0.198 4.537 4.340 -0.001 0.000 0.280 256 R C -0.991 175.205 176.300 -0.173 0.000 1.058 256 R CA -0.181 55.843 56.100 -0.127 0.000 1.057 256 R CB 0.261 30.477 30.300 -0.140 0.000 0.973 256 R HN 0.415 nan 8.270 nan 0.000 0.438 257 V N 7.220 127.024 119.914 -0.183 0.000 2.407 257 V HA 0.347 4.466 4.120 -0.001 0.000 0.278 257 V C 0.405 176.297 176.094 -0.337 0.000 1.037 257 V CA -0.283 61.871 62.300 -0.243 0.000 0.900 257 V CB 0.978 32.703 31.823 -0.163 0.000 0.983 257 V HN 0.689 nan 8.190 nan 0.000 0.459 258 I N 1.446 121.673 120.570 -0.571 0.000 3.174 258 I HA 0.761 4.930 4.170 -0.001 0.000 0.313 258 I C -0.472 175.070 176.117 -0.959 0.000 1.155 258 I CA -0.831 60.067 61.300 -0.670 0.000 0.977 258 I CB 2.778 40.363 38.000 -0.692 0.000 1.248 258 I HN 0.542 nan 8.210 nan 0.000 0.453 259 D N 0.464 120.460 120.400 -0.673 0.000 2.562 259 D HA 0.265 4.905 4.640 -0.001 0.000 0.246 259 D C -0.722 175.569 176.300 -0.015 0.000 1.347 259 D CA -0.051 53.656 54.000 -0.488 0.000 0.800 259 D CB -0.199 40.559 40.800 -0.070 0.000 1.111 259 D HN 0.750 nan 8.370 nan 0.000 0.508 260 N N -0.210 118.414 118.700 -0.127 0.000 2.446 260 N HA 0.406 5.145 4.740 -0.001 0.000 0.272 260 N C -2.076 173.453 175.510 0.033 0.000 1.127 260 N CA -0.596 52.505 53.050 0.085 0.000 0.896 260 N CB 2.023 40.464 38.487 -0.076 0.000 1.658 260 N HN 0.054 nan 8.380 nan 0.000 0.483 261 K N 3.564 124.074 120.400 0.184 0.000 2.571 261 K HA 0.386 4.705 4.320 -0.001 0.000 0.252 261 K C -1.641 175.066 176.600 0.177 0.000 0.956 261 K CA -0.613 55.730 56.287 0.093 0.000 0.822 261 K CB 1.289 33.797 32.500 0.014 0.000 1.286 261 K HN 0.574 nan 8.250 nan 0.000 0.439 262 I N 3.714 124.350 120.570 0.109 0.000 2.575 262 I HA 0.300 4.469 4.170 -0.001 0.000 0.285 262 I C -0.617 175.613 176.117 0.189 0.000 1.085 262 I CA 0.417 61.830 61.300 0.188 0.000 1.403 262 I CB 0.969 39.038 38.000 0.116 0.000 1.409 262 I HN 0.833 nan 8.210 nan 0.000 0.557 263 T N 2.946 117.675 114.554 0.292 0.000 2.916 263 T HA 0.771 5.121 4.350 -0.001 0.000 0.305 263 T C -0.459 174.410 174.700 0.281 0.000 1.119 263 T CA -0.620 61.633 62.100 0.254 0.000 1.008 263 T CB 1.601 70.639 68.868 0.283 0.000 1.129 263 T HN 0.792 nan 8.240 nan 0.000 0.480 264 G N 0.886 109.800 108.800 0.189 0.000 2.714 264 G HA2 0.742 4.701 3.960 -0.001 0.000 0.292 264 G HA3 0.742 4.701 3.960 -0.001 0.000 0.292 264 G C -3.163 171.792 174.900 0.091 0.000 1.308 264 G CA -2.213 42.992 45.100 0.174 0.000 0.964 264 G HN 0.637 nan 8.290 nan 0.000 0.484 265 P HA 0.230 nan 4.420 nan 0.000 0.258 265 P C 0.606 177.879 177.300 -0.045 0.000 1.172 265 P CA 1.882 64.982 63.100 -0.001 0.000 0.762 265 P CB 1.050 32.773 31.700 0.040 0.000 0.764 266 A N 2.890 125.552 122.820 -0.263 0.000 3.384 266 A HA -0.176 4.144 4.320 -0.001 0.000 0.260 266 A C 0.462 177.932 177.584 -0.190 0.000 1.168 266 A CA 0.593 52.476 52.037 -0.258 0.000 1.253 266 A CB -2.421 16.674 19.000 0.157 0.000 1.122 266 A HN 0.468 nan 8.150 nan 0.000 0.934 267 D N 1.180 121.484 120.400 -0.160 0.000 2.382 267 D HA 0.507 5.147 4.640 -0.001 0.000 0.245 267 D C 0.561 176.729 176.300 -0.219 0.000 1.120 267 D CA 1.293 55.251 54.000 -0.070 0.000 0.890 267 D CB 1.230 42.045 40.800 0.026 0.000 1.201 267 D HN 0.883 nan 8.370 nan 0.000 0.433 268 S N 1.009 116.636 115.700 -0.121 0.000 2.541 268 S HA 0.820 5.289 4.470 -0.001 0.000 0.280 268 S C -0.729 173.842 174.600 -0.048 0.000 1.112 268 S CA -0.952 57.117 58.200 -0.219 0.000 0.925 268 S CB 1.311 64.374 63.200 -0.228 0.000 1.067 268 S HN 0.418 nan 8.310 nan 0.000 0.479 269 F N -0.955 118.807 119.950 -0.313 0.000 2.745 269 F HA 1.001 5.527 4.527 -0.001 0.000 0.316 269 F C -0.286 175.161 175.800 -0.587 0.000 1.155 269 F CA -0.639 57.179 58.000 -0.304 0.000 0.937 269 F CB 1.081 39.975 39.000 -0.176 0.000 1.361 269 F HN 0.981 nan 8.300 nan 0.000 0.472 270 G N 0.170 108.553 108.800 -0.694 0.000 2.692 270 G HA2 0.717 4.677 3.960 -0.001 0.000 0.291 270 G HA3 0.717 4.677 3.960 -0.001 0.000 0.291 270 G C -2.182 172.249 174.900 -0.781 0.000 1.423 270 G CA -0.715 43.484 45.100 -1.501 0.000 0.843 270 G HN 1.302 nan 8.290 nan 0.000 0.486 271 F N -2.016 117.446 119.950 -0.813 0.000 2.741 271 F HA 0.804 5.330 4.527 -0.001 0.000 0.313 271 F C -0.960 174.647 175.800 -0.321 0.000 1.153 271 F CA -1.342 56.407 58.000 -0.418 0.000 0.931 271 F CB 1.362 40.064 39.000 -0.497 0.000 1.335 271 F HN 0.497 nan 8.300 nan 0.000 0.460 272 Q N 2.056 121.922 119.800 0.110 0.000 2.365 272 Q HA 0.796 5.136 4.340 -0.001 0.000 0.269 272 Q C -1.087 175.028 176.000 0.192 0.000 1.061 272 Q CA -1.088 54.741 55.803 0.045 0.000 0.816 272 Q CB 3.401 32.165 28.738 0.043 0.000 1.325 272 Q HN 0.749 nan 8.270 nan 0.000 0.446 273 I N -1.846 118.806 120.570 0.136 0.000 2.969 273 I HA 0.553 4.722 4.170 -0.001 0.000 0.307 273 I C -0.918 175.294 176.117 0.157 0.000 1.149 273 I CA -1.416 59.998 61.300 0.189 0.000 1.008 273 I CB 1.784 39.915 38.000 0.218 0.000 1.232 273 I HN 0.415 nan 8.210 nan 0.000 0.435 274 I N 3.540 124.220 120.570 0.184 0.000 2.304 274 I HA 0.328 4.497 4.170 -0.001 0.000 0.291 274 I C 0.944 177.210 176.117 0.248 0.000 1.018 274 I CA -0.260 61.143 61.300 0.171 0.000 1.260 274 I CB 1.132 39.210 38.000 0.129 0.000 1.390 274 I HN 0.797 nan 8.210 nan 0.000 0.475 275 A N 4.832 127.807 122.820 0.259 0.000 2.545 275 A HA 0.425 4.744 4.320 -0.001 0.000 0.253 275 A C 1.359 179.117 177.584 0.290 0.000 1.074 275 A CA 0.644 52.880 52.037 0.331 0.000 0.760 275 A CB -0.388 18.759 19.000 0.246 0.000 1.005 275 A HN 1.337 nan 8.150 nan 0.000 0.506 276 G N 1.496 110.548 108.800 0.420 0.000 2.155 276 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 276 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 276 G C 0.183 175.131 174.900 0.079 0.000 0.983 276 G CA 0.553 45.774 45.100 0.202 0.000 0.676 276 G HN 1.163 nan 8.290 nan 0.000 0.528 277 E N 0.164 120.407 120.200 0.073 0.000 2.351 277 E HA 0.402 4.752 4.350 -0.001 0.000 0.266 277 E C 1.620 178.209 176.600 -0.019 0.000 1.031 277 E CA 0.692 57.119 56.400 0.044 0.000 0.911 277 E CB -0.323 29.419 29.700 0.069 0.000 0.986 277 E HN 1.435 nan 8.360 nan 0.000 0.446 278 G N 2.766 111.571 108.800 0.009 0.000 2.189 278 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 278 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 278 G C 0.722 175.626 174.900 0.006 0.000 0.975 278 G CA 0.788 45.890 45.100 0.002 0.000 0.644 278 G HN 0.994 nan 8.290 nan 0.000 0.537 279 V N -3.548 116.371 119.914 0.009 0.000 3.497 279 V HA 0.672 4.792 4.120 -0.001 0.000 0.272 279 V C 1.620 177.874 176.094 0.268 0.000 1.474 279 V CA 1.081 63.434 62.300 0.088 0.000 1.025 279 V CB 0.075 31.815 31.823 -0.138 0.000 0.820 279 V HN 2.266 nan 8.190 nan 0.000 0.437 280 G N 1.051 109.980 108.800 0.215 0.000 2.697 280 G HA2 0.188 4.147 3.960 -0.001 0.000 0.240 280 G HA3 0.188 4.147 3.960 -0.001 0.000 0.240 280 G C 0.243 175.387 174.900 0.405 0.000 1.346 280 G CA 0.052 45.302 45.100 0.250 0.000 0.887 280 G HN 1.905 nan 8.290 nan 0.000 0.569 281 A N -0.582 122.397 122.820 0.266 0.000 2.386 281 A HA 0.944 5.264 4.320 -0.001 0.000 0.248 281 A C 1.097 178.755 177.584 0.124 0.000 1.082 281 A CA 1.269 53.443 52.037 0.229 0.000 0.789 281 A CB 0.757 19.822 19.000 0.108 0.000 1.025 281 A HN 2.791 nan 8.150 nan 0.000 0.490 282 G N -1.744 107.032 108.800 -0.040 0.000 2.316 282 G HA2 0.607 4.567 3.960 -0.001 0.000 0.296 282 G HA3 0.607 4.567 3.960 -0.001 0.000 0.296 282 G C -0.589 174.044 174.900 -0.446 0.000 1.399 282 G CA -0.059 44.774 45.100 -0.444 0.000 0.833 282 G HN 1.744 nan 8.290 nan 0.000 0.565 283 A N 0.001 122.597 122.820 -0.372 0.000 2.805 283 A HA 0.528 4.848 4.320 -0.001 0.000 0.301 283 A C -0.454 176.991 177.584 -0.231 0.000 1.557 283 A CA -0.291 51.604 52.037 -0.236 0.000 1.254 283 A CB -0.853 18.022 19.000 -0.210 0.000 1.114 283 A HN 0.540 nan 8.150 nan 0.000 0.553 284 W N 2.761 124.128 121.300 0.111 0.000 2.437 284 W HA 0.415 5.074 4.660 -0.001 0.000 0.312 284 W C 0.611 177.218 176.519 0.146 0.000 1.242 284 W CA -0.538 56.930 57.345 0.204 0.000 1.340 284 W CB 0.411 30.120 29.460 0.414 0.000 1.327 284 W HN 0.461 nan 8.180 nan 0.000 0.476 285 M N 4.231 123.889 119.600 0.097 0.000 2.249 285 M HA 0.052 4.532 4.480 -0.001 0.000 0.340 285 M C -0.284 176.061 176.300 0.076 0.000 1.166 285 M CA 0.095 55.334 55.300 -0.101 0.000 1.115 285 M CB 0.335 32.633 32.600 -0.504 0.000 1.606 285 M HN 0.469 nan 8.290 nan 0.000 0.448 286 Y N 1.839 122.189 120.300 0.084 0.000 2.485 286 Y HA 0.765 5.315 4.550 -0.001 0.000 0.345 286 Y C -0.841 175.139 175.900 0.133 0.000 0.998 286 Y CA -1.057 57.047 58.100 0.007 0.000 1.059 286 Y CB 0.849 39.310 38.460 0.002 0.000 1.234 286 Y HN 0.805 nan 8.280 nan 0.000 0.461 287 H N 0.324 119.432 119.070 0.063 0.000 2.948 287 H HA 0.488 5.044 4.556 -0.001 0.000 0.315 287 H C -1.529 173.949 175.328 0.250 0.000 1.360 287 H CA -1.562 54.521 56.048 0.059 0.000 1.125 287 H CB 0.753 30.469 29.762 -0.077 0.000 1.844 287 H HN 1.061 nan 8.280 nan 0.000 0.529 288 C N 1.510 120.950 119.300 0.234 0.000 2.593 288 C HA 0.166 4.626 4.460 -0.001 0.000 0.409 288 C C 1.242 176.432 174.990 0.334 0.000 1.304 288 C CA -0.077 59.107 59.018 0.276 0.000 2.007 288 C CB -0.656 27.125 27.740 0.068 0.000 2.614 288 C HN 0.982 nan 8.230 nan 0.000 0.585 289 H N 3.027 122.231 119.070 0.224 0.000 2.539 289 H HA 0.194 4.750 4.556 -0.001 0.000 0.269 289 H C 0.497 175.897 175.328 0.120 0.000 0.980 289 H CA 0.462 56.637 56.048 0.212 0.000 1.152 289 H CB 0.200 30.018 29.762 0.093 0.000 1.407 289 H HN 0.530 nan 8.280 nan 0.000 0.564 290 V N 3.341 123.349 119.914 0.156 0.000 2.450 290 V HA -0.081 4.039 4.120 -0.001 0.000 0.281 290 V C 1.397 177.464 176.094 -0.044 0.000 1.019 290 V CA 0.072 62.322 62.300 -0.084 0.000 1.062 290 V CB 1.313 32.743 31.823 -0.655 0.000 0.979 290 V HN 0.374 nan 8.190 nan 0.000 0.477 291 Q N 3.447 123.261 119.800 0.023 0.000 2.061 291 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 291 Q C 2.432 178.444 176.000 0.020 0.000 0.984 291 Q CA 2.031 57.862 55.803 0.046 0.000 0.846 291 Q CB -0.483 28.289 28.738 0.057 0.000 0.902 291 Q HN 1.004 nan 8.270 nan 0.000 0.421 292 S N -0.431 115.274 115.700 0.008 0.000 2.423 292 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 292 S C 1.696 176.361 174.600 0.108 0.000 1.014 292 S CA 1.025 59.253 58.200 0.046 0.000 0.965 292 S CB -0.610 62.619 63.200 0.049 0.000 0.785 292 S HN 0.501 nan 8.310 nan 0.000 0.495 293 H N 1.840 120.862 119.070 -0.081 0.000 2.326 293 H HA -0.037 4.519 4.556 -0.001 0.000 0.301 293 H C 2.873 178.129 175.328 -0.120 0.000 1.081 293 H CA 1.337 57.316 56.048 -0.114 0.000 1.334 293 H CB -0.142 29.562 29.762 -0.096 0.000 1.385 293 H HN 0.691 nan 8.280 nan 0.000 0.504 294 S N 0.818 116.555 115.700 0.061 0.000 2.383 294 S HA -0.149 4.321 4.470 -0.001 0.000 0.227 294 S C 1.586 176.155 174.600 -0.053 0.000 1.026 294 S CA 1.403 59.582 58.200 -0.035 0.000 0.981 294 S CB -0.145 63.013 63.200 -0.069 0.000 0.818 294 S HN 0.288 nan 8.310 nan 0.000 0.472 295 D N 1.510 121.904 120.400 -0.011 0.000 2.178 295 D HA 0.032 4.672 4.640 -0.001 0.000 0.201 295 D C 1.505 177.843 176.300 0.063 0.000 0.980 295 D CA 1.066 55.083 54.000 0.028 0.000 0.842 295 D CB -0.273 40.539 40.800 0.021 0.000 0.948 295 D HN 0.469 nan 8.370 nan 0.000 0.472 296 M N -1.242 118.344 119.600 -0.024 0.000 2.453 296 M HA 0.220 4.700 4.480 -0.001 0.000 0.239 296 M C 0.847 176.930 176.300 -0.360 0.000 1.151 296 M CA 0.160 55.412 55.300 -0.079 0.000 0.989 296 M CB 1.206 33.758 32.600 -0.080 0.000 1.548 296 M HN 0.099 nan 8.290 nan 0.000 0.479 297 G N 0.226 108.685 108.800 -0.568 0.000 2.205 297 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.180 297 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.180 297 G C 0.203 174.816 174.900 -0.478 0.000 1.004 297 G CA -0.627 43.878 45.100 -0.992 0.000 0.670 297 G HN 0.367 nan 8.290 nan 0.000 0.496 298 M N 1.851 121.260 119.600 -0.319 0.000 3.436 298 M HA 0.444 4.924 4.480 -0.001 0.000 0.240 298 M C -0.348 175.832 176.300 -0.201 0.000 1.469 298 M CA 0.456 55.585 55.300 -0.286 0.000 1.622 298 M CB 0.312 32.684 32.600 -0.379 0.000 1.098 298 M HN -0.007 nan 8.290 nan 0.000 0.568 299 V N -0.013 119.769 119.914 -0.220 0.000 2.888 299 V HA 0.943 5.063 4.120 -0.001 0.000 0.309 299 V C 0.116 175.982 176.094 -0.380 0.000 1.114 299 V CA -0.832 61.317 62.300 -0.251 0.000 0.940 299 V CB 2.176 33.890 31.823 -0.181 0.000 1.021 299 V HN 0.726 nan 8.190 nan 0.000 0.426 300 G N 2.144 110.518 108.800 -0.710 0.000 2.682 300 G HA2 0.782 4.742 3.960 -0.001 0.000 0.290 300 G HA3 0.782 4.742 3.960 -0.001 0.000 0.290 300 G C -2.041 172.595 174.900 -0.440 0.000 1.425 300 G CA -0.723 43.963 45.100 -0.691 0.000 0.807 300 G HN 0.587 nan 8.290 nan 0.000 0.482 301 L N 0.248 121.448 121.223 -0.038 0.000 2.386 301 L HA 0.512 4.851 4.340 -0.001 0.000 0.271 301 L C -1.354 175.766 176.870 0.417 0.000 0.993 301 L CA -0.804 54.114 54.840 0.130 0.000 0.819 301 L CB 2.456 44.509 42.059 -0.009 0.000 1.294 301 L HN 0.488 nan 8.230 nan 0.000 0.414 302 F N 4.804 124.950 119.950 0.326 0.000 2.308 302 F HA 0.458 4.985 4.527 -0.001 0.000 0.370 302 F C -0.687 175.281 175.800 0.281 0.000 1.100 302 F CA -0.784 57.404 58.000 0.314 0.000 1.108 302 F CB 0.521 39.697 39.000 0.294 0.000 1.293 302 F HN 0.214 nan 8.300 nan 0.000 0.478 303 L N 7.278 128.478 121.223 -0.038 0.000 2.295 303 L HA 0.379 4.718 4.340 -0.001 0.000 0.288 303 L C -0.589 176.160 176.870 -0.202 0.000 1.079 303 L CA -0.695 54.090 54.840 -0.092 0.000 0.830 303 L CB 0.760 42.788 42.059 -0.052 0.000 1.200 303 L HN 0.258 nan 8.230 nan 0.000 0.438 304 V N 4.221 124.055 119.914 -0.133 0.000 2.370 304 V HA 0.323 4.442 4.120 -0.001 0.000 0.279 304 V C 0.201 176.307 176.094 0.020 0.000 1.029 304 V CA -0.739 61.510 62.300 -0.085 0.000 0.870 304 V CB 1.511 33.363 31.823 0.049 0.000 0.984 304 V HN 0.636 nan 8.190 nan 0.000 0.451 305 K N 3.353 123.761 120.400 0.014 0.000 2.118 305 K HA 0.553 4.873 4.320 -0.001 0.000 0.254 305 K C -0.275 176.353 176.600 0.048 0.000 0.961 305 K CA -0.867 55.437 56.287 0.029 0.000 0.876 305 K CB 1.928 34.441 32.500 0.022 0.000 1.077 305 K HN 0.511 nan 8.250 nan 0.000 0.440 306 K N 1.554 121.982 120.400 0.047 0.000 2.180 306 K HA 0.051 4.370 4.320 -0.001 0.000 0.251 306 K C -1.741 174.885 176.600 0.042 0.000 1.014 306 K CA -1.477 54.839 56.287 0.049 0.000 0.913 306 K CB 0.250 32.775 32.500 0.041 0.000 1.008 306 K HN 0.235 nan 8.250 nan 0.000 0.490 307 P HA -0.200 nan 4.420 nan 0.000 0.219 307 P C -0.175 177.144 177.300 0.031 0.000 1.144 307 P CA 1.386 64.508 63.100 0.037 0.000 0.806 307 P CB -0.006 31.715 31.700 0.036 0.000 0.771 308 D N -2.879 117.539 120.400 0.029 0.000 2.328 308 D HA 0.185 4.825 4.640 -0.001 0.000 0.226 308 D C 1.310 177.624 176.300 0.024 0.000 1.066 308 D CA 0.378 54.393 54.000 0.025 0.000 0.861 308 D CB -0.796 40.017 40.800 0.021 0.000 0.912 308 D HN 0.139 nan 8.370 nan 0.000 0.521 309 G N -0.056 108.761 108.800 0.027 0.000 2.159 309 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.256 309 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.256 309 G C 0.428 175.343 174.900 0.025 0.000 0.977 309 G CA 0.542 45.657 45.100 0.026 0.000 0.652 309 G HN 0.808 nan 8.290 nan 0.000 0.531 310 T N -1.619 112.951 114.554 0.027 0.000 2.945 310 T HA 0.778 5.127 4.350 -0.001 0.000 0.286 310 T C -0.288 174.431 174.700 0.032 0.000 1.025 310 T CA -0.930 61.188 62.100 0.029 0.000 1.039 310 T CB 2.607 71.490 68.868 0.025 0.000 1.068 310 T HN 0.399 nan 8.240 nan 0.000 0.497 311 I N 2.606 123.202 120.570 0.044 0.000 2.362 311 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 311 I C -2.367 173.783 176.117 0.055 0.000 0.994 311 I CA -2.579 58.749 61.300 0.047 0.000 1.158 311 I CB 1.795 39.831 38.000 0.059 0.000 1.315 311 I HN 0.479 nan 8.210 nan 0.000 0.451 312 P HA 0.087 nan 4.420 nan 0.000 0.256 312 P C 0.843 178.111 177.300 -0.052 0.000 1.173 312 P CA 0.967 64.052 63.100 -0.024 0.000 0.768 312 P CB 0.294 31.970 31.700 -0.040 0.000 0.758 313 G N 2.692 111.399 108.800 -0.156 0.000 2.284 313 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 313 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 313 G C -0.113 174.349 174.900 -0.730 0.000 1.009 313 G CA -0.427 44.406 45.100 -0.445 0.000 0.625 313 G HN 0.472 nan 8.290 nan 0.000 0.501 314 Y N 1.935 122.205 120.300 -0.050 0.000 2.473 314 Y HA 0.597 5.147 4.550 -0.001 0.000 0.345 314 Y C 0.075 175.955 175.900 -0.033 0.000 0.932 314 Y CA -0.941 57.134 58.100 -0.043 0.000 1.124 314 Y CB 0.674 39.104 38.460 -0.050 0.000 1.162 314 Y HN 0.142 nan 8.280 nan 0.000 0.629 315 E N 1.897 122.120 120.200 0.038 0.000 2.354 315 E HA 0.336 4.686 4.350 -0.001 0.000 0.269 315 E C -1.763 174.858 176.600 0.034 0.000 1.036 315 E CA -1.403 55.015 56.400 0.030 0.000 0.876 315 E CB 0.394 30.094 29.700 -0.000 0.000 1.009 315 E HN 0.255 nan 8.360 nan 0.000 0.416 316 P HA 0.000 nan 4.420 nan 0.000 0.216 316 P CA 0.000 63.115 63.100 0.025 0.000 0.800 316 P CB 0.000 31.713 31.700 0.022 0.000 0.726