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 1fqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 2 I N 0.237 120.766 120.570 -0.067 0.000 8.511 2 I HA -0.209 3.989 4.170 0.047 0.000 0.126 2 I C 0.447 176.536 176.117 -0.047 0.000 1.779 2 I CA 0.927 62.188 61.300 -0.066 0.000 2.154 2 I CB -0.017 37.933 38.000 -0.083 0.000 3.703 2 I HN 0.766 nan 8.210 nan 0.000 0.204 3 E N 6.342 126.519 120.200 -0.038 0.000 2.384 3 E HA 0.048 4.427 4.350 0.047 0.000 0.266 3 E C 0.113 176.699 176.600 -0.025 0.000 1.012 3 E CA -0.399 55.984 56.400 -0.027 0.000 0.901 3 E CB 0.824 30.512 29.700 -0.020 0.000 0.967 3 E HN 0.365 nan 8.360 nan 0.000 0.435 4 E N 2.463 122.652 120.200 -0.019 0.000 2.313 4 E HA 0.240 4.618 4.350 0.047 0.000 0.272 4 E C 0.217 176.812 176.600 -0.008 0.000 1.038 4 E CA 0.528 56.920 56.400 -0.014 0.000 0.863 4 E CB 1.325 31.018 29.700 -0.012 0.000 1.060 4 E HN 0.800 nan 8.360 nan 0.000 0.402 5 G N 3.546 112.344 108.800 -0.002 0.000 2.159 5 G HA2 -0.220 3.768 3.960 0.047 0.000 0.227 5 G HA3 -0.220 3.768 3.960 0.047 0.000 0.227 5 G C 0.009 174.913 174.900 0.006 0.000 0.986 5 G CA 0.600 45.701 45.100 0.001 0.000 0.651 5 G HN 0.644 nan 8.290 nan 0.000 0.523 6 K N -1.191 119.212 120.400 0.006 0.000 2.507 6 K HA 0.857 5.206 4.320 0.047 0.000 0.284 6 K C -1.289 175.304 176.600 -0.011 0.000 1.038 6 K CA -1.327 54.965 56.287 0.009 0.000 0.903 6 K CB 1.252 33.750 32.500 -0.002 0.000 1.531 6 K HN 0.209 nan 8.250 nan 0.000 0.430 7 L N 1.522 122.722 121.223 -0.039 0.000 2.381 7 L HA 0.518 4.887 4.340 0.047 0.000 0.274 7 L C -1.227 175.586 176.870 -0.094 0.000 0.988 7 L CA -1.295 53.483 54.840 -0.104 0.000 0.824 7 L CB 2.256 44.172 42.059 -0.239 0.000 1.263 7 L HN 0.395 nan 8.230 nan 0.000 0.410 8 V N 4.795 124.666 119.914 -0.072 0.000 2.384 8 V HA 0.504 4.653 4.120 0.047 0.000 0.287 8 V C -0.034 176.058 176.094 -0.004 0.000 1.020 8 V CA -0.305 61.984 62.300 -0.020 0.000 0.850 8 V CB 1.984 33.794 31.823 -0.021 0.000 0.987 8 V HN 0.502 nan 8.190 nan 0.000 0.436 9 I N 3.669 124.299 120.570 0.100 0.000 2.474 9 I HA 0.480 4.678 4.170 0.047 0.000 0.294 9 I C -1.168 175.223 176.117 0.456 0.000 1.005 9 I CA -0.467 60.960 61.300 0.212 0.000 1.113 9 I CB 2.275 40.386 38.000 0.184 0.000 1.289 9 I HN 0.498 nan 8.210 nan 0.000 0.436 10 W N 7.009 128.425 121.300 0.193 0.000 2.475 10 W HA 0.697 5.385 4.660 0.047 0.000 0.317 10 W C -0.518 176.169 176.519 0.280 0.000 1.046 10 W CA -0.946 56.511 57.345 0.188 0.000 1.215 10 W CB 1.402 30.967 29.460 0.176 0.000 1.335 10 W HN 0.196 nan 8.180 nan 0.000 0.471 11 I N 3.280 124.072 120.570 0.371 0.000 2.802 11 I HA 0.308 4.506 4.170 0.047 0.000 0.298 11 I C -0.274 175.992 176.117 0.248 0.000 1.176 11 I CA -0.868 60.602 61.300 0.284 0.000 1.025 11 I CB 1.745 39.744 38.000 -0.003 0.000 1.243 11 I HN 0.242 nan 8.210 nan 0.000 0.424 12 N N 3.297 122.145 118.700 0.246 0.000 2.416 12 N HA 0.169 4.937 4.740 0.047 0.000 0.246 12 N C 1.061 176.656 175.510 0.142 0.000 1.260 12 N CA 1.114 54.287 53.050 0.204 0.000 0.897 12 N CB 1.459 39.988 38.487 0.070 0.000 1.110 12 N HN 0.745 nan 8.380 nan 0.000 0.439 13 G N 0.829 109.705 108.800 0.127 0.000 2.535 13 G HA2 -0.220 3.769 3.960 0.047 0.000 0.218 13 G HA3 -0.220 3.769 3.960 0.047 0.000 0.218 13 G C 0.617 175.583 174.900 0.109 0.000 1.122 13 G CA 0.880 46.033 45.100 0.089 0.000 0.769 13 G HN 0.825 nan 8.290 nan 0.000 0.549 14 D N -0.637 119.783 120.400 0.033 0.000 2.340 14 D HA 0.095 4.763 4.640 0.047 0.000 0.217 14 D C 0.633 176.897 176.300 -0.060 0.000 1.081 14 D CA 0.041 54.025 54.000 -0.026 0.000 0.842 14 D CB 0.291 41.056 40.800 -0.058 0.000 0.934 14 D HN -0.008 nan 8.370 nan 0.000 0.511 15 K N -0.077 120.300 120.400 -0.038 0.000 2.245 15 K HA 0.531 4.880 4.320 0.047 0.000 0.234 15 K C 0.700 177.206 176.600 -0.156 0.000 1.021 15 K CA -0.880 55.363 56.287 -0.074 0.000 0.898 15 K CB 0.971 33.439 32.500 -0.054 0.000 1.163 15 K HN -0.010 nan 8.250 nan 0.000 0.459 16 G N 1.808 110.515 108.800 -0.155 0.000 3.213 16 G HA2 0.103 4.091 3.960 0.047 0.000 0.263 16 G HA3 0.103 4.091 3.960 0.047 0.000 0.263 16 G C 0.733 175.524 174.900 -0.181 0.000 0.829 16 G CA -0.128 44.840 45.100 -0.219 0.000 1.983 16 G HN 0.571 nan 8.290 nan 0.000 0.616 17 Y N -0.514 119.719 120.300 -0.111 0.000 2.293 17 Y HA -0.071 4.508 4.550 0.048 0.000 0.291 17 Y C 2.127 178.008 175.900 -0.032 0.000 1.137 17 Y CA 1.002 59.053 58.100 -0.082 0.000 1.202 17 Y CB -0.543 37.874 38.460 -0.072 0.000 0.990 17 Y HN 0.401 nan 8.280 nan 0.000 0.537 18 N N 0.624 119.260 118.700 -0.106 0.000 2.106 18 N HA -0.120 4.649 4.740 0.047 0.000 0.188 18 N C 2.179 177.693 175.510 0.006 0.000 1.029 18 N CA 0.916 53.970 53.050 0.006 0.000 0.848 18 N CB -0.451 37.978 38.487 -0.096 0.000 1.007 18 N HN 0.576 nan 8.380 nan 0.000 0.423 19 G N 1.423 110.195 108.800 -0.048 0.000 2.422 19 G HA2 -0.211 3.777 3.960 0.047 0.000 0.218 19 G HA3 -0.211 3.777 3.960 0.047 0.000 0.218 19 G C 1.466 176.383 174.900 0.028 0.000 1.146 19 G CA 0.324 45.416 45.100 -0.012 0.000 0.769 19 G HN 0.170 nan 8.290 nan 0.000 0.547 20 L N 1.331 122.573 121.223 0.032 0.000 2.093 20 L HA 0.218 4.587 4.340 0.047 0.000 0.208 20 L C 2.991 179.944 176.870 0.139 0.000 1.085 20 L CA 1.929 56.816 54.840 0.077 0.000 0.755 20 L CB -0.649 41.422 42.059 0.019 0.000 0.904 20 L HN 0.215 nan 8.230 nan 0.000 0.435 21 A N -0.859 122.032 122.820 0.119 0.000 2.019 21 A HA -0.219 4.130 4.320 0.047 0.000 0.219 21 A C 2.122 179.781 177.584 0.124 0.000 1.164 21 A CA 1.722 53.831 52.037 0.121 0.000 0.644 21 A CB -0.569 18.503 19.000 0.119 0.000 0.805 21 A HN 0.632 nan 8.150 nan 0.000 0.449 22 E N -0.410 119.856 120.200 0.109 0.000 2.106 22 E HA -0.109 4.269 4.350 0.047 0.000 0.192 22 E C 1.874 178.563 176.600 0.148 0.000 0.984 22 E CA 1.238 57.701 56.400 0.105 0.000 0.806 22 E CB -0.200 29.544 29.700 0.072 0.000 0.750 22 E HN 0.459 nan 8.360 nan 0.000 0.458 23 V N 0.623 120.647 119.914 0.184 0.000 2.453 23 V HA -0.123 4.026 4.120 0.047 0.000 0.247 23 V C 2.340 178.679 176.094 0.409 0.000 1.048 23 V CA 1.786 64.243 62.300 0.262 0.000 1.049 23 V CB -0.802 31.154 31.823 0.222 0.000 0.672 23 V HN 0.379 nan 8.190 nan 0.000 0.457 24 G N -0.077 108.940 108.800 0.361 0.000 2.422 24 G HA2 -0.304 3.684 3.960 0.047 0.000 0.218 24 G HA3 -0.304 3.684 3.960 0.047 0.000 0.218 24 G C 1.618 176.657 174.900 0.231 0.000 1.146 24 G CA 1.089 46.347 45.100 0.262 0.000 0.769 24 G HN 0.507 nan 8.290 nan 0.000 0.547 25 K N 0.740 121.250 120.400 0.184 0.000 2.032 25 K HA -0.138 4.211 4.320 0.047 0.000 0.209 25 K C 2.397 179.093 176.600 0.160 0.000 1.048 25 K CA 1.723 58.094 56.287 0.140 0.000 0.927 25 K CB -0.247 32.320 32.500 0.112 0.000 0.712 25 K HN 0.312 nan 8.250 nan 0.000 0.441 26 K N -0.307 120.222 120.400 0.216 0.000 2.097 26 K HA -0.176 4.172 4.320 0.047 0.000 0.206 26 K C 2.042 178.813 176.600 0.284 0.000 1.049 26 K CA 1.263 57.701 56.287 0.252 0.000 0.933 26 K CB -0.262 32.423 32.500 0.309 0.000 0.717 26 K HN 0.144 nan 8.250 nan 0.000 0.442 27 F N 2.351 122.339 119.950 0.063 0.000 2.102 27 F HA -0.169 4.387 4.527 0.048 0.000 0.298 27 F C 2.260 177.988 175.800 -0.120 0.000 1.105 27 F CA 2.112 59.951 58.000 -0.268 0.000 1.239 27 F CB -0.333 38.528 39.000 -0.232 0.000 0.991 27 F HN 0.199 nan 8.300 nan 0.000 0.474 28 E N 0.175 120.369 120.200 -0.009 0.000 2.150 28 E HA -0.277 4.102 4.350 0.047 0.000 0.193 28 E C 2.265 178.814 176.600 -0.084 0.000 0.985 28 E CA 1.248 57.590 56.400 -0.096 0.000 0.814 28 E CB -0.235 29.468 29.700 0.004 0.000 0.752 28 E HN 0.422 nan 8.360 nan 0.000 0.466 29 K N 0.223 120.619 120.400 -0.006 0.000 2.097 29 K HA -0.171 4.177 4.320 0.047 0.000 0.206 29 K C 1.301 177.897 176.600 -0.008 0.000 1.049 29 K CA 1.944 58.239 56.287 0.012 0.000 0.933 29 K CB 0.152 32.688 32.500 0.059 0.000 0.717 29 K HN 0.123 nan 8.250 nan 0.000 0.442 30 D N -1.108 119.280 120.400 -0.019 0.000 2.277 30 D HA -0.052 4.616 4.640 0.047 0.000 0.209 30 D C 1.671 177.901 176.300 -0.117 0.000 0.970 30 D CA 1.607 55.599 54.000 -0.013 0.000 0.874 30 D CB 0.341 41.219 40.800 0.130 0.000 0.982 30 D HN 0.452 nan 8.370 nan 0.000 0.504 31 T N -3.710 110.666 114.554 -0.297 0.000 2.990 31 T HA 0.351 4.730 4.350 0.047 0.000 0.250 31 T C 1.679 176.231 174.700 -0.246 0.000 1.041 31 T CA 0.769 62.664 62.100 -0.341 0.000 1.010 31 T CB 0.887 69.345 68.868 -0.683 0.000 1.003 31 T HN 0.146 nan 8.240 nan 0.000 0.499 32 G N 1.646 110.321 108.800 -0.208 0.000 2.159 32 G HA2 -0.170 3.819 3.960 0.047 0.000 0.256 32 G HA3 -0.170 3.819 3.960 0.047 0.000 0.256 32 G C -0.052 174.774 174.900 -0.123 0.000 0.977 32 G CA 0.076 45.101 45.100 -0.125 0.000 0.652 32 G HN 0.558 nan 8.290 nan 0.000 0.531 33 I N 1.065 121.515 120.570 -0.200 0.000 2.315 33 I HA 0.321 4.520 4.170 0.047 0.000 0.291 33 I C 0.731 176.836 176.117 -0.020 0.000 1.006 33 I CA -1.014 60.220 61.300 -0.109 0.000 1.265 33 I CB 1.377 39.311 38.000 -0.110 0.000 1.387 33 I HN 0.153 nan 8.210 nan 0.000 0.475 34 K N 5.577 125.983 120.400 0.009 0.000 2.298 34 K HA 0.424 4.772 4.320 0.047 0.000 0.280 34 K C -1.093 175.526 176.600 0.031 0.000 1.032 34 K CA -0.304 55.997 56.287 0.025 0.000 0.958 34 K CB 0.930 33.436 32.500 0.010 0.000 0.978 34 K HN 0.388 nan 8.250 nan 0.000 0.472 35 V N 3.747 123.673 119.914 0.019 0.000 2.448 35 V HA 0.246 4.395 4.120 0.047 0.000 0.295 35 V C -0.521 175.551 176.094 -0.036 0.000 1.025 35 V CA -0.742 61.517 62.300 -0.067 0.000 0.859 35 V CB 1.798 33.513 31.823 -0.180 0.000 0.988 35 V HN 0.840 nan 8.190 nan 0.000 0.431 36 T N 4.516 119.050 114.554 -0.032 0.000 2.770 36 T HA 0.509 4.888 4.350 0.047 0.000 0.283 36 T C -0.311 174.415 174.700 0.043 0.000 0.988 36 T CA -0.335 61.774 62.100 0.015 0.000 0.957 36 T CB 1.450 70.335 68.868 0.029 0.000 0.930 36 T HN 0.333 nan 8.240 nan 0.000 0.443 37 V N 4.636 124.587 119.914 0.061 0.000 2.394 37 V HA 0.436 4.585 4.120 0.047 0.000 0.282 37 V C 0.096 176.240 176.094 0.082 0.000 1.031 37 V CA -0.627 61.732 62.300 0.098 0.000 0.881 37 V CB 1.189 33.077 31.823 0.109 0.000 0.982 37 V HN 0.847 nan 8.190 nan 0.000 0.451 38 E N 3.022 123.286 120.200 0.106 0.000 2.312 38 E HA 0.596 4.974 4.350 0.047 0.000 0.267 38 E C -1.235 175.276 176.600 -0.149 0.000 0.894 38 E CA -0.838 55.514 56.400 -0.079 0.000 0.773 38 E CB 2.227 31.886 29.700 -0.069 0.000 1.241 38 E HN 0.996 nan 8.360 nan 0.000 0.432 39 H N -1.089 117.769 119.070 -0.353 0.000 2.439 39 H HA 0.320 4.905 4.556 0.048 0.000 0.228 39 H C -2.680 172.439 175.328 -0.348 0.000 1.423 39 H CA -2.141 53.705 56.048 -0.337 0.000 1.386 39 H CB -0.232 29.280 29.762 -0.417 0.000 1.641 39 H HN 0.193 nan 8.280 nan 0.000 0.508 40 P HA 0.045 nan 4.420 nan 0.000 0.272 40 P C -0.294 176.849 177.300 -0.263 0.000 1.230 40 P CA -0.209 62.600 63.100 -0.484 0.000 0.788 40 P CB 1.333 32.582 31.700 -0.751 0.000 0.949 41 D N 1.465 121.756 120.400 -0.182 0.000 2.399 41 D HA 0.005 4.674 4.640 0.047 0.000 0.241 41 D C 0.603 176.855 176.300 -0.080 0.000 1.133 41 D CA 0.164 54.115 54.000 -0.082 0.000 0.890 41 D CB 0.259 41.021 40.800 -0.062 0.000 1.201 41 D HN 0.344 nan 8.370 nan 0.000 0.432 42 K N 0.546 120.933 120.400 -0.021 0.000 3.071 42 K HA -0.234 4.115 4.320 0.047 0.000 0.262 42 K C 1.267 177.835 176.600 -0.053 0.000 0.977 42 K CA 0.107 56.381 56.287 -0.021 0.000 0.721 42 K CB -1.677 30.808 32.500 -0.025 0.000 1.293 42 K HN 0.373 nan 8.250 nan 0.000 0.475 43 L N -0.156 121.034 121.223 -0.055 0.000 2.191 43 L HA -0.160 4.209 4.340 0.047 0.000 0.212 43 L C 2.323 179.204 176.870 0.018 0.000 1.103 43 L CA 2.026 56.842 54.840 -0.040 0.000 0.769 43 L CB -0.458 41.594 42.059 -0.011 0.000 0.908 43 L HN 0.343 nan 8.230 nan 0.000 0.438 44 E N 0.662 120.682 120.200 -0.301 0.000 2.268 44 E HA -0.284 4.095 4.350 0.047 0.000 0.195 44 E C 1.783 178.332 176.600 -0.085 0.000 0.995 44 E CA 1.560 57.666 56.400 -0.489 0.000 0.836 44 E CB -0.331 28.552 29.700 -1.362 0.000 0.763 44 E HN 0.885 nan 8.360 nan 0.000 0.491 45 E N 0.934 121.105 120.200 -0.049 0.000 2.216 45 E HA -0.008 4.370 4.350 0.047 0.000 0.192 45 E C 1.858 178.491 176.600 0.054 0.000 0.973 45 E CA 0.120 56.528 56.400 0.014 0.000 0.851 45 E CB 0.280 29.975 29.700 -0.009 0.000 0.804 45 E HN 0.132 nan 8.360 nan 0.000 0.477 46 K N 0.080 120.533 120.400 0.088 0.000 2.057 46 K HA -0.118 4.231 4.320 0.047 0.000 0.206 46 K C 1.963 178.691 176.600 0.213 0.000 1.050 46 K CA 1.152 57.529 56.287 0.149 0.000 0.935 46 K CB -0.275 32.323 32.500 0.163 0.000 0.715 46 K HN 0.087 nan 8.250 nan 0.000 0.439 47 F N 3.350 123.403 119.950 0.170 0.000 2.043 47 F HA -0.184 4.372 4.527 0.048 0.000 0.297 47 F C -1.058 174.596 175.800 -0.243 0.000 1.121 47 F CA 1.467 59.444 58.000 -0.039 0.000 1.199 47 F CB -1.001 37.902 39.000 -0.161 0.000 0.968 47 F HN -0.000 nan 8.300 nan 0.000 0.478 48 P HA -0.201 nan 4.420 nan 0.000 0.219 48 P C 1.066 178.194 177.300 -0.285 0.000 1.146 48 P CA 1.769 64.650 63.100 -0.365 0.000 0.808 48 P CB -0.214 31.451 31.700 -0.060 0.000 0.779 49 Q N 0.016 119.706 119.800 -0.183 0.000 1.994 49 Q HA -0.071 4.298 4.340 0.047 0.000 0.198 49 Q C 2.423 178.315 176.000 -0.179 0.000 0.976 49 Q CA 1.839 57.563 55.803 -0.131 0.000 0.828 49 Q CB -0.704 28.001 28.738 -0.054 0.000 0.894 49 Q HN 0.211 nan 8.270 nan 0.000 0.432 50 V N -1.676 118.118 119.914 -0.200 0.000 2.453 50 V HA -0.041 4.107 4.120 0.047 0.000 0.247 50 V C 2.143 178.025 176.094 -0.354 0.000 1.048 50 V CA 1.570 63.740 62.300 -0.216 0.000 1.049 50 V CB -1.120 30.616 31.823 -0.146 0.000 0.672 50 V HN 0.267 nan 8.190 nan 0.000 0.457 51 A N 0.709 123.164 122.820 -0.607 0.000 2.015 51 A HA 0.177 4.526 4.320 0.047 0.000 0.219 51 A C 2.412 179.754 177.584 -0.403 0.000 1.163 51 A CA 1.840 53.471 52.037 -0.676 0.000 0.646 51 A CB -0.872 17.366 19.000 -1.270 0.000 0.806 51 A HN 0.961 nan 8.150 nan 0.000 0.448 52 A N -0.295 122.330 122.820 -0.326 0.000 2.067 52 A HA -0.016 4.332 4.320 0.047 0.000 0.219 52 A C 2.117 179.610 177.584 -0.153 0.000 1.158 52 A CA 1.994 53.910 52.037 -0.203 0.000 0.661 52 A CB -0.893 18.013 19.000 -0.157 0.000 0.801 52 A HN 0.770 nan 8.150 nan 0.000 0.452 53 T N -4.936 109.523 114.554 -0.158 0.000 3.145 53 T HA 0.430 4.809 4.350 0.047 0.000 0.255 53 T C 1.165 175.794 174.700 -0.118 0.000 1.039 53 T CA 0.954 62.984 62.100 -0.116 0.000 0.928 53 T CB 0.023 68.832 68.868 -0.098 0.000 1.029 53 T HN 1.629 nan 8.240 nan 0.000 0.554 54 G N 0.741 109.452 108.800 -0.149 0.000 2.136 54 G HA2 -0.179 3.810 3.960 0.047 0.000 0.242 54 G HA3 -0.179 3.810 3.960 0.047 0.000 0.242 54 G C -0.441 174.372 174.900 -0.146 0.000 0.989 54 G CA 0.110 45.129 45.100 -0.135 0.000 0.682 54 G HN 0.646 nan 8.290 nan 0.000 0.522 55 D N -1.281 119.009 120.400 -0.183 0.000 2.689 55 D HA 0.767 5.436 4.640 0.047 0.000 0.255 55 D C 0.806 176.939 176.300 -0.277 0.000 1.113 55 D CA 0.653 54.545 54.000 -0.181 0.000 1.115 55 D CB 1.226 41.947 40.800 -0.132 0.000 1.334 55 D HN 1.282 nan 8.370 nan 0.000 0.621 56 G N -0.414 108.220 108.800 -0.277 0.000 2.526 56 G HA2 -0.023 3.965 3.960 0.047 0.000 0.250 56 G HA3 -0.023 3.965 3.960 0.047 0.000 0.250 56 G C -2.796 171.801 174.900 -0.505 0.000 1.289 56 G CA -0.900 43.909 45.100 -0.484 0.000 0.947 56 G HN 0.440 nan 8.290 nan 0.000 0.517 57 P HA 0.317 nan 4.420 nan 0.000 0.276 57 P C -0.094 177.055 177.300 -0.252 0.000 1.252 57 P CA -0.122 62.627 63.100 -0.584 0.000 0.802 57 P CB 1.027 32.138 31.700 -0.982 0.000 1.035 58 D N 0.106 120.410 120.400 -0.160 0.000 2.162 58 D HA 0.071 4.739 4.640 0.047 0.000 0.203 58 D C 0.690 176.950 176.300 -0.067 0.000 0.967 58 D CA 1.358 55.302 54.000 -0.093 0.000 0.840 58 D CB 0.346 41.097 40.800 -0.081 0.000 0.972 58 D HN 0.354 nan 8.370 nan 0.000 0.482 59 I N 1.089 121.625 120.570 -0.056 0.000 2.582 59 I HA 0.268 4.466 4.170 0.047 0.000 0.292 59 I C -0.796 175.339 176.117 0.030 0.000 1.066 59 I CA -0.725 60.564 61.300 -0.018 0.000 1.053 59 I CB 3.302 41.339 38.000 0.061 0.000 1.241 59 I HN -0.183 nan 8.210 nan 0.000 0.421 60 I N 5.848 126.378 120.570 -0.067 0.000 2.498 60 I HA 0.480 4.678 4.170 0.047 0.000 0.290 60 I C -1.657 174.614 176.117 0.256 0.000 1.032 60 I CA -0.485 60.839 61.300 0.039 0.000 1.073 60 I CB 1.757 39.404 38.000 -0.588 0.000 1.251 60 I HN 0.339 nan 8.210 nan 0.000 0.426 61 F N 7.723 127.891 119.950 0.364 0.000 2.436 61 F HA 0.579 5.134 4.527 0.047 0.000 0.340 61 F C -0.186 175.895 175.800 0.469 0.000 1.113 61 F CA -0.109 58.124 58.000 0.388 0.000 1.022 61 F CB 1.252 40.405 39.000 0.255 0.000 1.128 61 F HN 0.428 nan 8.300 nan 0.000 0.466 62 W N 1.444 122.839 121.300 0.159 0.000 2.986 62 W HA 0.555 5.244 4.660 0.049 0.000 0.345 62 W C -1.363 174.914 176.519 -0.404 0.000 1.191 62 W CA -1.383 55.913 57.345 -0.081 0.000 1.170 62 W CB 1.378 30.841 29.460 0.005 0.000 1.438 62 W HN 0.634 nan 8.180 nan 0.000 0.567 63 A N 1.622 124.094 122.820 -0.580 0.000 2.540 63 A HA 0.042 4.390 4.320 0.047 0.000 0.239 63 A C 1.045 178.361 177.584 -0.446 0.000 1.061 63 A CA 1.278 53.078 52.037 -0.395 0.000 0.758 63 A CB -0.132 18.643 19.000 -0.375 0.000 0.991 63 A HN 0.841 nan 8.150 nan 0.000 0.502 64 H N 1.408 120.272 119.070 -0.343 0.000 2.426 64 H HA -0.206 4.378 4.556 0.047 0.000 0.298 64 H C 1.266 176.509 175.328 -0.140 0.000 1.107 64 H CA 1.818 57.682 56.048 -0.306 0.000 1.298 64 H CB -0.129 29.582 29.762 -0.085 0.000 1.377 64 H HN 0.738 nan 8.280 nan 0.000 0.519 65 D N 0.513 120.402 120.400 -0.851 0.000 2.178 65 D HA -0.207 4.461 4.640 0.047 0.000 0.201 65 D C 2.132 178.314 176.300 -0.198 0.000 0.980 65 D CA 1.067 54.820 54.000 -0.412 0.000 0.842 65 D CB -0.375 40.192 40.800 -0.389 0.000 0.948 65 D HN 0.333 nan 8.370 nan 0.000 0.472 66 R N -0.373 119.999 120.500 -0.213 0.000 2.235 66 R HA -0.005 4.364 4.340 0.047 0.000 0.213 66 R C 1.724 177.785 176.300 -0.398 0.000 1.059 66 R CA 0.362 56.292 56.100 -0.283 0.000 0.997 66 R CB -0.776 29.362 30.300 -0.271 0.000 0.884 66 R HN 0.085 nan 8.270 nan 0.000 0.462 67 F N -0.732 119.006 119.950 -0.352 0.000 2.502 67 F HA 0.213 4.770 4.527 0.049 0.000 0.298 67 F C 2.150 177.800 175.800 -0.250 0.000 1.111 67 F CA 0.804 58.651 58.000 -0.255 0.000 1.445 67 F CB -1.041 37.958 39.000 -0.001 0.000 1.081 67 F HN 0.195 nan 8.300 nan 0.000 0.558 68 G N -0.028 108.725 108.800 -0.079 0.000 2.418 68 G HA2 -0.175 3.813 3.960 0.047 0.000 0.217 68 G HA3 -0.175 3.813 3.960 0.047 0.000 0.217 68 G C 2.066 176.686 174.900 -0.467 0.000 1.158 68 G CA 0.832 45.730 45.100 -0.338 0.000 0.771 68 G HN 0.460 nan 8.290 nan 0.000 0.545 69 G N -0.294 108.372 108.800 -0.222 0.000 2.408 69 G HA2 -0.134 3.854 3.960 0.047 0.000 0.217 69 G HA3 -0.134 3.854 3.960 0.047 0.000 0.217 69 G C 1.625 176.539 174.900 0.023 0.000 1.150 69 G CA 0.870 45.909 45.100 -0.102 0.000 0.776 69 G HN 0.354 nan 8.290 nan 0.000 0.542 70 Y N 1.286 121.554 120.300 -0.053 0.000 2.181 70 Y HA 0.058 4.637 4.550 0.048 0.000 0.288 70 Y C 3.105 178.944 175.900 -0.101 0.000 1.146 70 Y CA 0.126 58.214 58.100 -0.020 0.000 1.164 70 Y CB -1.148 37.334 38.460 0.036 0.000 0.982 70 Y HN 0.263 nan 8.280 nan 0.000 0.515 71 A N -0.215 122.565 122.820 -0.067 0.000 1.969 71 A HA -0.237 4.112 4.320 0.047 0.000 0.218 71 A C 2.275 179.795 177.584 -0.105 0.000 1.169 71 A CA 1.568 53.517 52.037 -0.147 0.000 0.635 71 A CB -0.802 18.015 19.000 -0.306 0.000 0.810 71 A HN 0.536 nan 8.150 nan 0.000 0.445 72 Q N -0.266 119.404 119.800 -0.216 0.000 2.170 72 Q HA -0.115 4.253 4.340 0.047 0.000 0.203 72 Q C 1.439 177.484 176.000 0.074 0.000 0.976 72 Q CA 1.674 57.510 55.803 0.055 0.000 0.858 72 Q CB -0.092 28.676 28.738 0.049 0.000 0.907 72 Q HN 0.546 nan 8.270 nan 0.000 0.433 73 S N -0.917 114.807 115.700 0.040 0.000 2.575 73 S HA 0.191 4.689 4.470 0.047 0.000 0.215 73 S C 0.717 175.325 174.600 0.014 0.000 0.966 73 S CA 0.474 58.692 58.200 0.030 0.000 0.911 73 S CB 0.640 63.852 63.200 0.021 0.000 0.780 73 S HN 0.689 nan 8.310 nan 0.000 0.514 74 G N 1.612 110.430 108.800 0.029 0.000 2.221 74 G HA2 -0.245 3.744 3.960 0.047 0.000 0.265 74 G HA3 -0.245 3.744 3.960 0.047 0.000 0.265 74 G C 0.530 175.424 174.900 -0.011 0.000 1.041 74 G CA 0.389 45.501 45.100 0.020 0.000 0.807 74 G HN 0.529 nan 8.290 nan 0.000 0.502 75 L N -1.337 119.879 121.223 -0.011 0.000 2.341 75 L HA 0.305 4.674 4.340 0.047 0.000 0.214 75 L C 1.408 178.282 176.870 0.006 0.000 1.115 75 L CA 0.559 55.372 54.840 -0.046 0.000 0.820 75 L CB -0.110 41.904 42.059 -0.074 0.000 0.944 75 L HN 0.255 nan 8.230 nan 0.000 0.452 76 L N -0.053 121.175 121.223 0.009 0.000 2.329 76 L HA 0.584 4.952 4.340 0.047 0.000 0.279 76 L C 0.204 177.072 176.870 -0.003 0.000 1.014 76 L CA -0.635 54.194 54.840 -0.019 0.000 0.814 76 L CB 1.646 43.651 42.059 -0.090 0.000 1.257 76 L HN -0.116 nan 8.230 nan 0.000 0.424 77 A N 1.969 124.788 122.820 -0.002 0.000 2.371 77 A HA 0.238 4.586 4.320 0.047 0.000 0.257 77 A C 0.016 177.613 177.584 0.021 0.000 1.089 77 A CA -0.333 51.711 52.037 0.011 0.000 0.794 77 A CB 0.432 19.440 19.000 0.014 0.000 1.029 77 A HN 0.807 nan 8.150 nan 0.000 0.488 78 E N 1.935 122.150 120.200 0.025 0.000 2.324 78 E HA 0.327 4.706 4.350 0.047 0.000 0.271 78 E C 0.014 176.623 176.600 0.016 0.000 1.028 78 E CA -0.384 56.031 56.400 0.024 0.000 0.890 78 E CB 0.231 29.945 29.700 0.023 0.000 1.004 78 E HN 0.551 nan 8.360 nan 0.000 0.431 79 I N 1.675 122.241 120.570 -0.006 0.000 2.886 79 I HA 0.313 4.512 4.170 0.047 0.000 0.299 79 I C 0.336 176.433 176.117 -0.034 0.000 1.044 79 I CA -0.600 60.691 61.300 -0.015 0.000 1.310 79 I CB 1.490 39.391 38.000 -0.165 0.000 1.441 79 I HN 0.500 nan 8.210 nan 0.000 0.578 80 T N 0.073 114.631 114.554 0.007 0.000 3.624 80 T HA 0.428 4.806 4.350 0.047 0.000 0.244 80 T C -2.261 172.442 174.700 0.004 0.000 1.063 80 T CA -1.196 60.900 62.100 -0.007 0.000 1.252 80 T CB -0.415 68.460 68.868 0.012 0.000 1.021 80 T HN 0.597 nan 8.240 nan 0.000 0.590 81 P HA 0.267 nan 4.420 nan 0.000 0.271 81 P C -0.364 176.949 177.300 0.022 0.000 1.216 81 P CA -0.063 63.068 63.100 0.050 0.000 0.771 81 P CB 0.903 32.703 31.700 0.167 0.000 0.864 82 D N 2.466 122.910 120.400 0.073 0.000 2.398 82 D HA 0.052 4.721 4.640 0.047 0.000 0.247 82 D C 1.176 177.501 176.300 0.042 0.000 1.227 82 D CA -0.408 53.618 54.000 0.043 0.000 0.980 82 D CB 0.507 41.340 40.800 0.056 0.000 1.106 82 D HN 0.054 nan 8.370 nan 0.000 0.493 83 K N 0.198 120.598 120.400 0.000 0.000 2.103 83 K HA -0.118 4.231 4.320 0.047 0.000 0.207 83 K C 1.966 178.579 176.600 0.022 0.000 1.048 83 K CA 1.502 57.775 56.287 -0.023 0.000 0.930 83 K CB -0.962 31.522 32.500 -0.027 0.000 0.716 83 K HN 0.594 nan 8.250 nan 0.000 0.444 84 A N 0.616 123.473 122.820 0.062 0.000 1.908 84 A HA -0.182 4.166 4.320 0.047 0.000 0.218 84 A C 2.136 179.793 177.584 0.123 0.000 1.181 84 A CA 1.442 53.527 52.037 0.079 0.000 0.627 84 A CB -0.704 18.349 19.000 0.089 0.000 0.818 84 A HN 0.308 nan 8.150 nan 0.000 0.445 85 F N 0.598 120.584 119.950 0.059 0.000 2.206 85 F HA -0.112 4.444 4.527 0.048 0.000 0.298 85 F C 2.482 178.410 175.800 0.212 0.000 1.090 85 F CA 1.845 59.925 58.000 0.134 0.000 1.323 85 F CB -0.316 38.791 39.000 0.178 0.000 1.028 85 F HN 0.315 nan 8.300 nan 0.000 0.492 86 Q N -0.155 119.731 119.800 0.143 0.000 2.135 86 Q HA -0.220 4.148 4.340 0.047 0.000 0.204 86 Q C 1.555 177.643 176.000 0.148 0.000 0.981 86 Q CA 1.631 57.455 55.803 0.034 0.000 0.856 86 Q CB -0.342 28.156 28.738 -0.400 0.000 0.902 86 Q HN 0.377 nan 8.270 nan 0.000 0.425 87 D N 0.351 120.766 120.400 0.024 0.000 2.310 87 D HA -0.101 4.567 4.640 0.047 0.000 0.212 87 D C 1.446 177.708 176.300 -0.063 0.000 0.965 87 D CA 0.761 54.763 54.000 0.002 0.000 0.879 87 D CB 0.076 40.869 40.800 -0.011 0.000 0.921 87 D HN 0.082 nan 8.370 nan 0.000 0.510 88 K N 0.012 120.327 120.400 -0.142 0.000 2.365 88 K HA 0.058 4.406 4.320 0.047 0.000 0.199 88 K C 0.976 177.387 176.600 -0.315 0.000 1.045 88 K CA 0.307 56.438 56.287 -0.260 0.000 0.962 88 K CB 0.378 32.616 32.500 -0.436 0.000 0.759 88 K HN 0.249 nan 8.250 nan 0.000 0.469 89 L N 0.155 121.237 121.223 -0.235 0.000 2.319 89 L HA 0.342 4.710 4.340 0.047 0.000 0.267 89 L C -0.177 176.512 176.870 -0.302 0.000 1.011 89 L CA -1.407 53.218 54.840 -0.358 0.000 0.818 89 L CB 0.537 42.273 42.059 -0.538 0.000 1.316 89 L HN -0.113 nan 8.230 nan 0.000 0.432 90 Y N 2.123 122.303 120.300 -0.201 0.000 2.620 90 Y HA 0.010 4.590 4.550 0.050 0.000 0.330 90 Y C -1.165 174.655 175.900 -0.133 0.000 1.186 90 Y CA -1.144 56.887 58.100 -0.116 0.000 1.467 90 Y CB -0.041 38.328 38.460 -0.153 0.000 1.262 90 Y HN 0.427 nan 8.280 nan 0.000 0.550 91 P HA -0.269 nan 4.420 nan 0.000 0.216 91 P C 1.438 178.896 177.300 0.263 0.000 1.150 91 P CA 1.803 65.093 63.100 0.317 0.000 0.843 91 P CB -0.241 31.628 31.700 0.281 0.000 0.787 92 F N 1.174 121.225 119.950 0.169 0.000 2.333 92 F HA -0.093 4.463 4.527 0.049 0.000 0.300 92 F C 1.960 177.792 175.800 0.053 0.000 1.083 92 F CA 1.648 59.714 58.000 0.111 0.000 1.395 92 F CB -2.361 36.681 39.000 0.070 0.000 1.056 92 F HN -0.073 nan 8.300 nan 0.000 0.529 93 T N -3.572 110.551 114.554 -0.718 0.000 2.951 93 T HA -0.177 4.201 4.350 0.047 0.000 0.268 93 T C 1.525 176.026 174.700 -0.333 0.000 1.073 93 T CA 0.998 62.714 62.100 -0.639 0.000 1.134 93 T CB -1.162 67.232 68.868 -0.790 0.000 0.884 93 T HN 0.583 nan 8.240 nan 0.000 0.479 94 W N 1.940 123.183 121.300 -0.095 0.000 2.467 94 W HA 0.101 4.790 4.660 0.049 0.000 0.275 94 W C 1.916 178.450 176.519 0.025 0.000 1.239 94 W CA 0.073 57.405 57.345 -0.021 0.000 1.266 94 W CB 0.006 29.463 29.460 -0.004 0.000 1.112 94 W HN 0.231 nan 8.180 nan 0.000 0.576 95 D N 0.024 120.572 120.400 0.247 0.000 2.219 95 D HA -0.099 4.570 4.640 0.047 0.000 0.205 95 D C 2.142 178.505 176.300 0.105 0.000 0.970 95 D CA 1.374 55.502 54.000 0.214 0.000 0.851 95 D CB -0.477 40.454 40.800 0.218 0.000 0.943 95 D HN 0.155 nan 8.370 nan 0.000 0.488 96 A N 0.668 123.485 122.820 -0.005 0.000 2.119 96 A HA -0.036 4.313 4.320 0.047 0.000 0.217 96 A C 1.921 179.556 177.584 0.086 0.000 1.153 96 A CA 0.867 52.807 52.037 -0.162 0.000 0.692 96 A CB -0.068 18.591 19.000 -0.568 0.000 0.799 96 A HN 0.214 nan 8.150 nan 0.000 0.458 97 V N -3.115 116.898 119.914 0.165 0.000 3.085 97 V HA 0.420 4.569 4.120 0.047 0.000 0.345 97 V C 0.252 176.515 176.094 0.281 0.000 1.397 97 V CA -0.409 62.048 62.300 0.261 0.000 1.165 97 V CB -0.780 31.190 31.823 0.244 0.000 1.153 97 V HN 0.385 nan 8.190 nan 0.000 0.495 98 R N 0.629 121.297 120.500 0.281 0.000 2.393 98 R HA 0.573 4.941 4.340 0.047 0.000 0.310 98 R C -1.945 174.554 176.300 0.331 0.000 0.968 98 R CA -0.717 55.541 56.100 0.264 0.000 0.867 98 R CB 1.578 32.012 30.300 0.224 0.000 1.124 98 R HN 0.438 nan 8.270 nan 0.000 0.450 99 Y N 4.566 124.952 120.300 0.145 0.000 2.386 99 Y HA 0.221 4.799 4.550 0.047 0.000 0.334 99 Y C -0.584 175.374 175.900 0.097 0.000 1.002 99 Y CA -0.884 57.298 58.100 0.137 0.000 1.068 99 Y CB 1.418 39.961 38.460 0.137 0.000 1.203 99 Y HN 0.854 nan 8.280 nan 0.000 0.443 100 N N 4.044 122.540 118.700 -0.340 0.000 2.735 100 N HA -0.205 4.563 4.740 0.047 0.000 0.248 100 N C 0.900 176.375 175.510 -0.059 0.000 1.083 100 N CA 1.672 54.596 53.050 -0.210 0.000 0.703 100 N CB -1.113 37.286 38.487 -0.148 0.000 1.005 100 N HN 1.394 nan 8.380 nan 0.000 0.550 101 G N -1.266 107.515 108.800 -0.032 0.000 2.184 101 G HA2 -0.351 3.637 3.960 0.047 0.000 0.264 101 G HA3 -0.351 3.637 3.960 0.047 0.000 0.264 101 G C 0.012 174.922 174.900 0.017 0.000 0.975 101 G CA 1.065 46.158 45.100 -0.012 0.000 0.642 101 G HN 0.531 nan 8.290 nan 0.000 0.536 102 K N -0.485 119.949 120.400 0.056 0.000 2.259 102 K HA 0.633 4.982 4.320 0.047 0.000 0.252 102 K C -0.522 176.137 176.600 0.097 0.000 0.936 102 K CA -1.186 55.138 56.287 0.061 0.000 0.810 102 K CB 1.819 34.359 32.500 0.067 0.000 1.143 102 K HN -0.017 nan 8.250 nan 0.000 0.427 103 L N 3.731 124.988 121.223 0.057 0.000 2.361 103 L HA 0.122 4.491 4.340 0.047 0.000 0.278 103 L C 0.472 177.385 176.870 0.072 0.000 1.113 103 L CA 0.295 55.181 54.840 0.077 0.000 0.849 103 L CB 0.413 42.469 42.059 -0.005 0.000 1.155 103 L HN 0.601 nan 8.230 nan 0.000 0.452 104 I N 0.955 121.597 120.570 0.121 0.000 3.936 104 I HA 0.785 4.984 4.170 0.047 0.000 0.330 104 I C 0.248 176.407 176.117 0.071 0.000 1.509 104 I CA -0.332 61.019 61.300 0.086 0.000 1.126 104 I CB -0.040 38.023 38.000 0.104 0.000 1.115 104 I HN 0.407 nan 8.210 nan 0.000 0.424 105 A N -0.310 122.572 122.820 0.104 0.000 2.569 105 A HA 0.691 5.039 4.320 0.047 0.000 0.292 105 A C -2.083 175.572 177.584 0.119 0.000 1.032 105 A CA -0.562 51.572 52.037 0.163 0.000 0.669 105 A CB 0.372 19.596 19.000 0.375 0.000 1.290 105 A HN 0.090 nan 8.150 nan 0.000 0.422 106 Y N 0.692 121.085 120.300 0.156 0.000 2.341 106 Y HA 0.485 5.063 4.550 0.047 0.000 0.340 106 Y C -2.248 173.645 175.900 -0.011 0.000 0.997 106 Y CA -1.880 56.289 58.100 0.114 0.000 1.149 106 Y CB 1.309 39.838 38.460 0.115 0.000 1.171 106 Y HN 0.381 nan 8.280 nan 0.000 0.494 107 P HA 0.081 nan 4.420 nan 0.000 0.271 107 P C -0.052 177.221 177.300 -0.044 0.000 1.216 107 P CA 0.249 63.264 63.100 -0.140 0.000 0.771 107 P CB 1.059 32.505 31.700 -0.425 0.000 0.864 108 I N 0.909 121.492 120.570 0.021 0.000 3.518 108 I HA 0.303 4.501 4.170 0.047 0.000 0.260 108 I C 0.968 177.128 176.117 0.072 0.000 1.148 108 I CA 0.415 61.769 61.300 0.089 0.000 1.440 108 I CB -1.071 37.053 38.000 0.206 0.000 1.485 108 I HN 0.253 nan 8.210 nan 0.000 0.456 109 A N 0.982 123.842 122.820 0.067 0.000 2.387 109 A HA 0.786 5.134 4.320 0.047 0.000 0.303 109 A C -1.018 176.597 177.584 0.053 0.000 1.145 109 A CA -0.384 51.694 52.037 0.068 0.000 0.801 109 A CB 2.079 21.123 19.000 0.074 0.000 1.342 109 A HN -0.081 nan 8.150 nan 0.000 0.440 110 V N 1.178 121.137 119.914 0.075 0.000 2.638 110 V HA 0.562 4.711 4.120 0.047 0.000 0.306 110 V C -0.746 175.415 176.094 0.113 0.000 1.052 110 V CA -0.420 61.947 62.300 0.110 0.000 0.885 110 V CB 1.560 33.471 31.823 0.146 0.000 0.999 110 V HN 1.064 nan 8.190 nan 0.000 0.424 111 E N 4.069 124.358 120.200 0.148 0.000 2.292 111 E HA 0.917 5.296 4.350 0.047 0.000 0.272 111 E C -0.933 175.791 176.600 0.207 0.000 0.881 111 E CA -0.880 55.609 56.400 0.148 0.000 0.754 111 E CB 2.678 32.493 29.700 0.191 0.000 1.201 111 E HN 0.890 nan 8.360 nan 0.000 0.425 112 A N 2.798 125.703 122.820 0.142 0.000 2.610 112 A HA 0.520 4.869 4.320 0.047 0.000 0.291 112 A C -1.212 176.393 177.584 0.035 0.000 1.086 112 A CA -0.959 51.162 52.037 0.139 0.000 0.677 112 A CB 0.976 20.021 19.000 0.076 0.000 1.278 112 A HN 0.599 nan 8.150 nan 0.000 0.414 113 L N 1.078 122.305 121.223 0.007 0.000 2.452 113 L HA 0.531 4.899 4.340 0.047 0.000 0.267 113 L C 0.529 177.373 176.870 -0.043 0.000 1.188 113 L CA 0.077 54.882 54.840 -0.059 0.000 0.821 113 L CB 1.246 43.252 42.059 -0.088 0.000 1.102 113 L HN 0.727 nan 8.230 nan 0.000 0.470 114 S N 1.255 116.934 115.700 -0.036 0.000 2.651 114 S HA 0.505 5.004 4.470 0.047 0.000 0.279 114 S C -0.891 173.682 174.600 -0.046 0.000 1.148 114 S CA -0.689 57.502 58.200 -0.015 0.000 0.837 114 S CB 1.890 65.126 63.200 0.059 0.000 1.138 114 S HN 0.401 nan 8.310 nan 0.000 0.478 115 L N 2.393 123.579 121.223 -0.061 0.000 2.281 115 L HA 0.507 4.875 4.340 0.047 0.000 0.285 115 L C -1.291 175.574 176.870 -0.008 0.000 1.074 115 L CA -0.264 54.518 54.840 -0.097 0.000 0.817 115 L CB 0.182 42.151 42.059 -0.149 0.000 1.168 115 L HN 0.569 nan 8.230 nan 0.000 0.434 116 I N 5.763 126.279 120.570 -0.089 0.000 2.339 116 I HA 0.267 4.466 4.170 0.047 0.000 0.290 116 I C -0.735 175.331 176.117 -0.084 0.000 0.994 116 I CA -0.675 60.542 61.300 -0.137 0.000 1.191 116 I CB 1.139 38.881 38.000 -0.430 0.000 1.343 116 I HN 0.459 nan 8.210 nan 0.000 0.458 117 Y N 4.735 125.056 120.300 0.035 0.000 2.602 117 Y HA 0.525 5.077 4.550 0.003 0.000 0.342 117 Y C -0.684 175.485 175.900 0.449 0.000 1.029 117 Y CA -1.610 56.624 58.100 0.223 0.000 1.080 117 Y CB 0.856 39.361 38.460 0.075 0.000 1.284 117 Y HN 0.432 nan 8.280 nan 0.000 0.485 118 N N 2.329 121.271 118.700 0.402 0.000 2.439 118 N HA 0.157 4.926 4.740 0.047 0.000 0.249 118 N C 0.036 175.611 175.510 0.109 0.000 1.003 118 N CA -0.183 52.928 53.050 0.102 0.000 0.942 118 N CB 1.085 39.535 38.487 -0.062 0.000 1.115 118 N HN 0.892 nan 8.380 nan 0.000 0.505 119 K N 1.827 122.214 120.400 -0.021 0.000 2.209 119 K HA -0.104 4.244 4.320 0.047 0.000 0.204 119 K C 0.388 177.023 176.600 0.057 0.000 1.048 119 K CA 1.112 57.440 56.287 0.069 0.000 0.940 119 K CB 0.351 32.831 32.500 -0.033 0.000 0.729 119 K HN 0.529 nan 8.250 nan 0.000 0.451 120 D N 0.637 121.042 120.400 0.008 0.000 2.194 120 D HA -0.052 4.617 4.640 0.047 0.000 0.204 120 D C 1.844 178.151 176.300 0.012 0.000 0.964 120 D CA 0.905 54.904 54.000 -0.001 0.000 0.846 120 D CB 0.159 40.943 40.800 -0.028 0.000 0.962 120 D HN 0.168 nan 8.370 nan 0.000 0.490 121 L N -0.609 120.628 121.223 0.024 0.000 2.298 121 L HA 0.105 4.473 4.340 0.047 0.000 0.209 121 L C 0.433 177.338 176.870 0.059 0.000 1.084 121 L CA 0.275 55.134 54.840 0.031 0.000 0.816 121 L CB 0.591 42.664 42.059 0.023 0.000 0.967 121 L HN -0.067 nan 8.230 nan 0.000 0.460 122 L N 0.625 121.913 121.223 0.109 0.000 2.457 122 L HA 0.320 4.689 4.340 0.047 0.000 0.259 122 L C -1.896 175.073 176.870 0.165 0.000 1.377 122 L CA -1.108 53.798 54.840 0.110 0.000 0.887 122 L CB 1.100 43.228 42.059 0.114 0.000 1.085 122 L HN -0.264 nan 8.230 nan 0.000 0.509 123 P HA -0.070 nan 4.420 nan 0.000 0.222 123 P C -0.356 176.961 177.300 0.028 0.000 1.147 123 P CA 0.926 64.103 63.100 0.129 0.000 0.790 123 P CB 0.292 32.029 31.700 0.062 0.000 0.780 124 N N 1.142 119.808 118.700 -0.056 0.000 2.904 124 N HA 0.219 4.987 4.740 0.047 0.000 0.257 124 N C -2.419 172.966 175.510 -0.207 0.000 1.363 124 N CA -1.228 51.739 53.050 -0.139 0.000 0.856 124 N CB 0.986 39.422 38.487 -0.084 0.000 1.166 124 N HN 0.243 nan 8.380 nan 0.000 0.499 125 P HA 0.106 nan 4.420 nan 0.000 0.268 125 P C -2.477 174.659 177.300 -0.272 0.000 1.208 125 P CA -0.619 62.249 63.100 -0.387 0.000 0.777 125 P CB -0.061 31.200 31.700 -0.731 0.000 0.875 126 P HA 0.129 nan 4.420 nan 0.000 0.271 126 P C 0.252 177.426 177.300 -0.210 0.000 1.216 126 P CA -0.018 62.972 63.100 -0.183 0.000 0.771 126 P CB 1.029 32.630 31.700 -0.164 0.000 0.864 127 K N 0.410 120.714 120.400 -0.161 0.000 2.361 127 K HA 0.065 4.414 4.320 0.047 0.000 0.196 127 K C 1.055 177.572 176.600 -0.137 0.000 1.039 127 K CA 0.739 56.936 56.287 -0.149 0.000 1.001 127 K CB 0.094 32.528 32.500 -0.109 0.000 0.795 127 K HN 0.635 nan 8.250 nan 0.000 0.495 128 T N -4.027 110.454 114.554 -0.122 0.000 2.907 128 T HA 0.211 4.590 4.350 0.047 0.000 0.292 128 T C 0.126 174.781 174.700 -0.075 0.000 1.043 128 T CA -0.944 61.116 62.100 -0.066 0.000 1.003 128 T CB 1.095 69.958 68.868 -0.008 0.000 1.084 128 T HN 0.154 nan 8.240 nan 0.000 0.483 129 W N 0.677 121.918 121.300 -0.097 0.000 2.388 129 W HA 0.113 4.841 4.660 0.113 0.000 0.294 129 W C 2.162 178.682 176.519 0.002 0.000 1.212 129 W CA 0.766 58.034 57.345 -0.128 0.000 1.271 129 W CB -0.218 28.980 29.460 -0.436 0.000 1.126 129 W HN 0.822 nan 8.180 nan 0.000 0.535 130 E N 0.276 120.592 120.200 0.193 0.000 2.209 130 E HA -0.213 4.165 4.350 0.047 0.000 0.196 130 E C 1.557 178.299 176.600 0.236 0.000 0.993 130 E CA 1.502 58.081 56.400 0.299 0.000 0.819 130 E CB -0.306 29.502 29.700 0.180 0.000 0.745 130 E HN 0.381 nan 8.360 nan 0.000 0.477 131 E N -0.126 120.148 120.200 0.123 0.000 2.358 131 E HA -0.046 4.333 4.350 0.047 0.000 0.195 131 E C 1.754 178.377 176.600 0.038 0.000 1.010 131 E CA 0.234 56.667 56.400 0.054 0.000 0.856 131 E CB 0.020 29.717 29.700 -0.005 0.000 0.795 131 E HN 0.325 nan 8.360 nan 0.000 0.504 132 I N 1.290 121.909 120.570 0.080 0.000 2.226 132 I HA -0.188 4.011 4.170 0.047 0.000 0.245 132 I C -0.766 175.302 176.117 -0.082 0.000 1.100 132 I CA 0.995 62.314 61.300 0.031 0.000 1.374 132 I CB -1.215 36.855 38.000 0.116 0.000 1.057 132 I HN 0.056 nan 8.210 nan 0.000 0.413 133 P HA -0.197 nan 4.420 nan 0.000 0.215 133 P C 1.546 178.665 177.300 -0.302 0.000 1.157 133 P CA 1.948 64.710 63.100 -0.564 0.000 0.868 133 P CB -0.012 31.470 31.700 -0.363 0.000 0.788 134 A N -1.214 121.546 122.820 -0.100 0.000 1.933 134 A HA -0.163 4.186 4.320 0.047 0.000 0.218 134 A C 2.132 179.704 177.584 -0.021 0.000 1.175 134 A CA 1.322 53.341 52.037 -0.029 0.000 0.628 134 A CB -1.597 17.403 19.000 -0.001 0.000 0.814 134 A HN 0.103 nan 8.150 nan 0.000 0.444 135 L N 0.015 121.219 121.223 -0.031 0.000 2.056 135 L HA -0.134 4.234 4.340 0.047 0.000 0.207 135 L C 2.018 178.890 176.870 0.004 0.000 1.078 135 L CA 2.375 57.208 54.840 -0.013 0.000 0.749 135 L CB -0.542 41.506 42.059 -0.019 0.000 0.901 135 L HN 0.513 nan 8.230 nan 0.000 0.433 136 D N -0.872 119.521 120.400 -0.011 0.000 2.117 136 D HA -0.206 4.462 4.640 0.047 0.000 0.197 136 D C 2.132 178.485 176.300 0.088 0.000 0.987 136 D CA 1.312 55.343 54.000 0.052 0.000 0.829 136 D CB 0.129 40.978 40.800 0.082 0.000 0.961 136 D HN 0.214 nan 8.370 nan 0.000 0.460 137 K N -0.001 120.446 120.400 0.079 0.000 2.057 137 K HA -0.144 4.205 4.320 0.047 0.000 0.207 137 K C 2.176 178.809 176.600 0.055 0.000 1.049 137 K CA 1.356 57.697 56.287 0.090 0.000 0.931 137 K CB -0.074 32.477 32.500 0.085 0.000 0.714 137 K HN 0.338 nan 8.250 nan 0.000 0.440 138 E N 0.784 121.006 120.200 0.038 0.000 2.072 138 E HA -0.139 4.240 4.350 0.047 0.000 0.191 138 E C 2.106 178.723 176.600 0.029 0.000 0.985 138 E CA 0.857 57.274 56.400 0.028 0.000 0.801 138 E CB -0.078 29.633 29.700 0.018 0.000 0.750 138 E HN 0.223 nan 8.360 nan 0.000 0.452 139 L N 1.026 122.270 121.223 0.034 0.000 2.093 139 L HA -0.132 4.237 4.340 0.047 0.000 0.208 139 L C 2.361 179.254 176.870 0.038 0.000 1.085 139 L CA 0.784 55.646 54.840 0.035 0.000 0.755 139 L CB -0.299 41.786 42.059 0.043 0.000 0.904 139 L HN -0.003 nan 8.230 nan 0.000 0.435 140 K N 0.430 120.860 120.400 0.049 0.000 2.209 140 K HA -0.096 4.253 4.320 0.047 0.000 0.204 140 K C 2.021 178.641 176.600 0.033 0.000 1.048 140 K CA 1.266 57.581 56.287 0.046 0.000 0.940 140 K CB -0.273 32.263 32.500 0.060 0.000 0.729 140 K HN 0.278 nan 8.250 nan 0.000 0.451 141 A N 1.269 124.107 122.820 0.030 0.000 2.172 141 A HA -0.114 4.235 4.320 0.047 0.000 0.216 141 A C 1.614 179.208 177.584 0.017 0.000 1.154 141 A CA 1.144 53.194 52.037 0.022 0.000 0.701 141 A CB -0.085 18.927 19.000 0.020 0.000 0.789 141 A HN 0.253 nan 8.150 nan 0.000 0.465 142 K N -1.808 118.603 120.400 0.018 0.000 2.358 142 K HA 0.312 4.660 4.320 0.047 0.000 0.200 142 K C 0.903 177.510 176.600 0.012 0.000 1.030 142 K CA 0.439 56.733 56.287 0.013 0.000 1.097 142 K CB 0.423 32.930 32.500 0.012 0.000 0.862 142 K HN 0.540 nan 8.250 nan 0.000 0.534 143 G N 2.003 110.813 108.800 0.016 0.000 2.132 143 G HA2 -0.196 3.792 3.960 0.047 0.000 0.234 143 G HA3 -0.196 3.792 3.960 0.047 0.000 0.234 143 G C -0.286 174.625 174.900 0.018 0.000 0.989 143 G CA -0.059 45.050 45.100 0.015 0.000 0.676 143 G HN 0.043 nan 8.290 nan 0.000 0.522 144 K N 0.424 120.839 120.400 0.025 0.000 2.281 144 K HA 0.783 5.132 4.320 0.047 0.000 0.242 144 K C 0.351 176.980 176.600 0.048 0.000 0.971 144 K CA -0.050 56.255 56.287 0.030 0.000 0.834 144 K CB 1.853 34.367 32.500 0.024 0.000 1.181 144 K HN 0.590 nan 8.250 nan 0.000 0.435 145 S N -1.049 114.688 115.700 0.062 0.000 2.681 145 S HA 0.600 5.099 4.470 0.047 0.000 0.299 145 S C 0.793 175.449 174.600 0.093 0.000 1.113 145 S CA -0.327 57.923 58.200 0.084 0.000 1.013 145 S CB 1.794 65.050 63.200 0.092 0.000 1.076 145 S HN 0.562 nan 8.310 nan 0.000 0.534 146 A N 0.508 123.388 122.820 0.100 0.000 1.903 146 A HA 0.448 4.797 4.320 0.047 0.000 0.213 146 A C 0.500 178.152 177.584 0.113 0.000 1.185 146 A CA 0.770 52.861 52.037 0.089 0.000 0.628 146 A CB -0.558 18.478 19.000 0.059 0.000 0.830 146 A HN 0.979 nan 8.150 nan 0.000 0.446 147 L N -1.152 120.158 121.223 0.146 0.000 2.482 147 L HA 0.715 5.083 4.340 0.047 0.000 0.263 147 L C -1.356 175.662 176.870 0.246 0.000 0.957 147 L CA -0.219 54.733 54.840 0.187 0.000 0.836 147 L CB 1.857 44.024 42.059 0.180 0.000 1.324 147 L HN 0.268 nan 8.230 nan 0.000 0.406 148 M N 6.181 125.941 119.600 0.267 0.000 2.224 148 M HA 0.542 5.051 4.480 0.047 0.000 0.281 148 M C -1.626 174.859 176.300 0.308 0.000 1.025 148 M CA -0.365 55.076 55.300 0.235 0.000 0.954 148 M CB 1.871 34.557 32.600 0.142 0.000 1.639 148 M HN 0.597 nan 8.290 nan 0.000 0.461 149 F N 0.516 120.488 119.950 0.036 0.000 2.662 149 F HA 0.599 5.153 4.527 0.045 0.000 0.312 149 F C -0.681 175.087 175.800 -0.054 0.000 1.113 149 F CA -1.422 56.576 58.000 -0.003 0.000 0.951 149 F CB 0.770 39.840 39.000 0.116 0.000 1.344 149 F HN 0.453 nan 8.300 nan 0.000 0.462 150 N N 1.690 120.268 118.700 -0.202 0.000 2.417 150 N HA 0.105 4.873 4.740 0.047 0.000 0.272 150 N C 0.035 175.351 175.510 -0.323 0.000 1.304 150 N CA 0.202 53.018 53.050 -0.390 0.000 0.906 150 N CB 0.316 38.313 38.487 -0.815 0.000 1.135 150 N HN 0.796 nan 8.380 nan 0.000 0.483 151 L N 2.289 123.329 121.223 -0.305 0.000 2.640 151 L HA 0.140 4.509 4.340 0.047 0.000 0.230 151 L C 1.327 178.158 176.870 -0.064 0.000 1.123 151 L CA -0.037 54.665 54.840 -0.231 0.000 0.900 151 L CB 0.105 41.995 42.059 -0.282 0.000 1.146 151 L HN 0.444 nan 8.230 nan 0.000 0.484 152 Q N -0.190 119.582 119.800 -0.047 0.000 2.376 152 Q HA 0.153 4.522 4.340 0.047 0.000 0.206 152 Q C 0.221 176.256 176.000 0.059 0.000 0.921 152 Q CA 0.628 56.431 55.803 -0.000 0.000 0.911 152 Q CB 0.594 29.319 28.738 -0.021 0.000 1.032 152 Q HN 0.295 nan 8.270 nan 0.000 0.510 153 E N 1.620 121.899 120.200 0.133 0.000 2.145 153 E HA 0.170 4.548 4.350 0.047 0.000 0.270 153 E C -1.780 175.050 176.600 0.383 0.000 0.906 153 E CA -2.105 54.432 56.400 0.229 0.000 0.761 153 E CB 1.962 31.848 29.700 0.311 0.000 1.116 153 E HN -0.103 nan 8.360 nan 0.000 0.408 154 P HA -0.216 nan 4.420 nan 0.000 0.218 154 P C 1.357 179.063 177.300 0.677 0.000 1.146 154 P CA 1.079 64.463 63.100 0.474 0.000 0.813 154 P CB 0.158 32.110 31.700 0.421 0.000 0.778 155 Y N 0.111 120.661 120.300 0.416 0.000 2.207 155 Y HA -0.196 4.382 4.550 0.047 0.000 0.287 155 Y C 2.002 178.135 175.900 0.389 0.000 1.156 155 Y CA 1.687 60.015 58.100 0.379 0.000 1.182 155 Y CB -0.856 37.564 38.460 -0.067 0.000 0.979 155 Y HN -0.233 nan 8.280 nan 0.000 0.521 156 F N -0.670 119.587 119.950 0.511 0.000 2.335 156 F HA -0.070 4.481 4.527 0.040 0.000 0.296 156 F C 2.547 178.653 175.800 0.509 0.000 1.091 156 F CA 1.536 59.828 58.000 0.486 0.000 1.399 156 F CB -0.701 38.637 39.000 0.564 0.000 1.067 156 F HN 0.096 nan 8.300 nan 0.000 0.520 157 T N -3.532 111.411 114.554 0.648 0.000 3.044 157 T HA -0.158 4.220 4.350 0.047 0.000 0.255 157 T C 1.933 176.832 174.700 0.332 0.000 1.073 157 T CA 0.114 62.512 62.100 0.498 0.000 1.125 157 T CB -0.791 68.288 68.868 0.352 0.000 0.908 157 T HN 0.470 nan 8.240 nan 0.000 0.480 158 W N 2.850 124.289 121.300 0.233 0.000 2.325 158 W HA -0.069 4.620 4.660 0.048 0.000 0.299 158 W C -1.630 174.889 176.519 0.000 0.000 1.215 158 W CA 1.040 58.480 57.345 0.158 0.000 1.244 158 W CB -1.081 28.582 29.460 0.338 0.000 1.140 158 W HN 0.298 nan 8.180 nan 0.000 0.523 159 P HA -0.247 nan 4.420 nan 0.000 0.216 159 P C 2.054 179.228 177.300 -0.210 0.000 1.154 159 P CA 1.872 64.912 63.100 -0.101 0.000 0.865 159 P CB -0.505 31.199 31.700 0.008 0.000 0.789 160 L N -1.186 119.876 121.223 -0.269 0.000 2.072 160 L HA -0.092 4.276 4.340 0.047 0.000 0.205 160 L C 2.175 178.713 176.870 -0.552 0.000 1.079 160 L CA 1.501 56.005 54.840 -0.559 0.000 0.752 160 L CB -0.503 41.001 42.059 -0.925 0.000 0.906 160 L HN -0.089 nan 8.230 nan 0.000 0.436 161 I N -0.002 120.234 120.570 -0.557 0.000 2.361 161 I HA -0.235 3.963 4.170 0.047 0.000 0.251 161 I C 2.538 178.204 176.117 -0.751 0.000 1.133 161 I CA 1.087 62.001 61.300 -0.644 0.000 1.413 161 I CB -0.401 37.161 38.000 -0.731 0.000 1.073 161 I HN 0.260 nan 8.210 nan 0.000 0.424 162 A N 0.511 122.790 122.820 -0.902 0.000 2.081 162 A HA 0.191 4.539 4.320 0.047 0.000 0.214 162 A C 2.530 179.957 177.584 -0.261 0.000 1.158 162 A CA 0.945 52.611 52.037 -0.618 0.000 0.724 162 A CB -0.429 18.200 19.000 -0.619 0.000 0.826 162 A HN 0.355 nan 8.150 nan 0.000 0.463 163 A N 0.488 123.179 122.820 -0.215 0.000 1.896 163 A HA -0.290 4.059 4.320 0.047 0.000 0.220 163 A C 1.723 179.294 177.584 -0.021 0.000 1.206 163 A CA 2.315 54.314 52.037 -0.064 0.000 0.647 163 A CB -0.607 18.407 19.000 0.024 0.000 0.828 163 A HN 0.447 nan 8.150 nan 0.000 0.455 164 D N -2.911 117.499 120.400 0.016 0.000 2.342 164 D HA 0.361 5.029 4.640 0.047 0.000 0.221 164 D C 0.897 177.189 176.300 -0.013 0.000 1.101 164 D CA 1.111 55.101 54.000 -0.017 0.000 0.837 164 D CB 0.089 40.874 40.800 -0.025 0.000 0.938 164 D HN 0.513 nan 8.370 nan 0.000 0.508 165 G N -1.333 107.461 108.800 -0.010 0.000 2.977 165 G HA2 -0.048 3.941 3.960 0.047 0.000 0.211 165 G HA3 -0.048 3.941 3.960 0.047 0.000 0.211 165 G C 0.746 175.700 174.900 0.091 0.000 0.994 165 G CA -0.216 44.916 45.100 0.055 0.000 0.795 165 G HN 0.469 nan 8.290 nan 0.000 0.518 166 G N 0.359 109.119 108.800 -0.067 0.000 2.491 166 G HA2 0.644 4.633 3.960 0.047 0.000 0.242 166 G HA3 0.644 4.633 3.960 0.047 0.000 0.242 166 G C -0.334 174.689 174.900 0.205 0.000 1.266 166 G CA 0.627 45.663 45.100 -0.107 0.000 0.844 166 G HN 1.534 nan 8.290 nan 0.000 0.571 167 Y N -2.183 118.370 120.300 0.421 0.000 2.641 167 Y HA 0.667 5.245 4.550 0.046 0.000 0.333 167 Y C 0.545 176.604 175.900 0.265 0.000 1.174 167 Y CA -0.787 57.570 58.100 0.427 0.000 1.057 167 Y CB 0.702 39.274 38.460 0.186 0.000 1.322 167 Y HN 0.686 nan 8.280 nan 0.000 0.457 168 A N 1.433 124.292 122.820 0.064 0.000 1.843 168 A HA 0.417 4.765 4.320 0.047 0.000 0.213 168 A C -0.384 176.795 177.584 -0.674 0.000 1.239 168 A CA 1.131 52.710 52.037 -0.763 0.000 0.606 168 A CB -0.275 17.845 19.000 -1.466 0.000 0.903 168 A HN 0.566 nan 8.150 nan 0.000 0.455 169 F N -1.206 118.811 119.950 0.111 0.000 2.569 169 F HA 0.505 5.061 4.527 0.048 0.000 0.312 169 F C -0.142 175.869 175.800 0.351 0.000 1.109 169 F CA -1.122 57.023 58.000 0.241 0.000 0.919 169 F CB 1.790 40.836 39.000 0.076 0.000 1.211 169 F HN -0.050 nan 8.300 nan 0.000 0.446 170 K N 2.145 122.807 120.400 0.437 0.000 2.412 170 K HA 0.056 4.404 4.320 0.047 0.000 0.284 170 K C -1.372 175.411 176.600 0.304 0.000 1.046 170 K CA 0.215 56.606 56.287 0.173 0.000 0.999 170 K CB -0.109 32.443 32.500 0.087 0.000 0.941 170 K HN 0.530 nan 8.250 nan 0.000 0.474 171 Y N 4.237 124.567 120.300 0.050 0.000 2.804 171 Y HA 0.186 4.764 4.550 0.048 0.000 0.330 171 Y C 0.693 176.525 175.900 -0.113 0.000 1.092 171 Y CA -0.718 57.304 58.100 -0.130 0.000 1.315 171 Y CB 0.402 38.737 38.460 -0.209 0.000 1.188 171 Y HN 0.859 nan 8.280 nan 0.000 0.512 172 E N 2.809 122.871 120.200 -0.231 0.000 1.999 172 E HA -0.073 4.306 4.350 0.047 0.000 0.198 172 E C -0.139 176.252 176.600 -0.348 0.000 0.960 172 E CA 1.100 57.368 56.400 -0.221 0.000 0.870 172 E CB 0.035 29.657 29.700 -0.129 0.000 0.827 172 E HN 0.521 nan 8.360 nan 0.000 0.511 173 N N -0.553 117.942 118.700 -0.342 0.000 2.898 173 N HA 0.298 5.067 4.740 0.047 0.000 0.245 173 N C -0.357 174.917 175.510 -0.395 0.000 1.185 173 N CA 0.620 53.477 53.050 -0.321 0.000 0.879 173 N CB 0.653 39.032 38.487 -0.181 0.000 1.157 173 N HN 0.469 nan 8.380 nan 0.000 0.503 174 G N 1.178 109.588 108.800 -0.649 0.000 2.205 174 G HA2 -0.247 3.741 3.960 0.047 0.000 0.261 174 G HA3 -0.247 3.741 3.960 0.047 0.000 0.261 174 G C 0.080 174.716 174.900 -0.440 0.000 0.980 174 G CA 0.290 45.094 45.100 -0.493 0.000 0.632 174 G HN 0.549 nan 8.290 nan 0.000 0.533 175 K N -0.972 119.087 120.400 -0.568 0.000 2.509 175 K HA 0.638 4.986 4.320 0.047 0.000 0.266 175 K C -1.297 175.212 176.600 -0.151 0.000 0.987 175 K CA -0.922 55.238 56.287 -0.212 0.000 0.868 175 K CB 1.176 33.611 32.500 -0.110 0.000 1.421 175 K HN 0.033 nan 8.250 nan 0.000 0.444 176 Y N 0.679 121.107 120.300 0.214 0.000 2.320 176 Y HA 0.162 4.740 4.550 0.047 0.000 0.334 176 Y C 0.507 176.465 175.900 0.097 0.000 1.055 176 Y CA -0.510 57.715 58.100 0.208 0.000 1.143 176 Y CB 1.007 39.525 38.460 0.098 0.000 1.193 176 Y HN 0.325 nan 8.280 nan 0.000 0.477 177 D N 4.628 125.211 120.400 0.305 0.000 2.365 177 D HA 0.078 4.746 4.640 0.047 0.000 0.237 177 D C 1.038 177.534 176.300 0.327 0.000 1.190 177 D CA -0.162 53.974 54.000 0.227 0.000 0.867 177 D CB 0.615 41.526 40.800 0.185 0.000 1.050 177 D HN 0.692 nan 8.370 nan 0.000 0.491 178 I N 0.762 121.462 120.570 0.216 0.000 3.083 178 I HA -0.083 4.115 4.170 0.047 0.000 0.273 178 I C 1.152 177.467 176.117 0.330 0.000 1.297 178 I CA 0.531 61.993 61.300 0.271 0.000 1.452 178 I CB 0.005 38.044 38.000 0.064 0.000 1.078 178 I HN 0.060 nan 8.210 nan 0.000 0.484 179 K N 0.493 121.036 120.400 0.239 0.000 2.379 179 K HA 0.066 4.415 4.320 0.047 0.000 0.194 179 K C 0.124 176.839 176.600 0.191 0.000 1.031 179 K CA 0.167 56.564 56.287 0.184 0.000 1.037 179 K CB 0.155 32.731 32.500 0.127 0.000 0.824 179 K HN 0.212 nan 8.250 nan 0.000 0.516 180 D N 1.631 122.181 120.400 0.250 0.000 2.485 180 D HA 0.130 4.798 4.640 0.047 0.000 0.229 180 D C -1.305 175.178 176.300 0.305 0.000 1.101 180 D CA -0.312 53.845 54.000 0.260 0.000 0.906 180 D CB 0.691 41.649 40.800 0.264 0.000 1.019 180 D HN -0.272 nan 8.370 nan 0.000 0.516 181 V N 2.250 122.242 119.914 0.131 0.000 2.459 181 V HA 0.638 4.787 4.120 0.047 0.000 0.295 181 V C 1.125 177.067 176.094 -0.254 0.000 1.029 181 V CA -0.841 61.404 62.300 -0.090 0.000 0.874 181 V CB 1.987 33.713 31.823 -0.161 0.000 0.985 181 V HN 0.577 nan 8.190 nan 0.000 0.438 182 G N 2.465 110.843 108.800 -0.703 0.000 4.699 182 G HA2 0.397 4.386 3.960 0.047 0.000 0.308 182 G HA3 0.397 4.386 3.960 0.047 0.000 0.308 182 G C 0.619 175.319 174.900 -0.334 0.000 1.399 182 G CA 0.406 44.887 45.100 -1.032 0.000 1.221 182 G HN 0.790 nan 8.290 nan 0.000 0.596 183 V N -2.395 117.468 119.914 -0.084 0.000 3.085 183 V HA 0.245 4.393 4.120 0.047 0.000 0.245 183 V C 0.831 176.940 176.094 0.026 0.000 1.114 183 V CA 1.033 63.400 62.300 0.113 0.000 1.108 183 V CB 0.596 32.489 31.823 0.117 0.000 0.798 183 V HN 0.224 nan 8.190 nan 0.000 0.471 184 D N 2.681 123.069 120.400 -0.021 0.000 2.973 184 D HA 0.249 4.918 4.640 0.047 0.000 0.263 184 D C -0.079 176.206 176.300 -0.025 0.000 1.266 184 D CA -0.179 53.813 54.000 -0.014 0.000 0.975 184 D CB -0.600 40.197 40.800 -0.005 0.000 1.032 184 D HN 0.828 nan 8.370 nan 0.000 0.510 185 N N -0.995 117.684 118.700 -0.036 0.000 2.701 185 N HA 0.479 5.247 4.740 0.047 0.000 0.290 185 N C 0.936 176.438 175.510 -0.012 0.000 1.338 185 N CA -0.429 52.605 53.050 -0.026 0.000 0.799 185 N CB 0.625 39.087 38.487 -0.042 0.000 1.491 185 N HN -0.118 nan 8.380 nan 0.000 0.540 186 A N -0.252 122.569 122.820 0.002 0.000 1.908 186 A HA 0.026 4.375 4.320 0.047 0.000 0.218 186 A C 1.916 179.504 177.584 0.008 0.000 1.181 186 A CA 2.182 54.224 52.037 0.008 0.000 0.627 186 A CB -1.749 17.258 19.000 0.012 0.000 0.818 186 A HN 0.804 nan 8.150 nan 0.000 0.445 187 G N -0.647 108.154 108.800 0.001 0.000 2.421 187 G HA2 0.008 3.997 3.960 0.047 0.000 0.216 187 G HA3 0.008 3.997 3.960 0.047 0.000 0.216 187 G C 1.769 176.648 174.900 -0.035 0.000 1.171 187 G CA 1.497 46.596 45.100 -0.003 0.000 0.775 187 G HN 0.834 nan 8.290 nan 0.000 0.543 188 A N 0.578 123.349 122.820 -0.081 0.000 1.933 188 A HA 0.004 4.352 4.320 0.047 0.000 0.218 188 A C 2.225 179.761 177.584 -0.080 0.000 1.175 188 A CA 2.310 54.262 52.037 -0.142 0.000 0.628 188 A CB -0.374 18.563 19.000 -0.105 0.000 0.814 188 A HN 0.348 nan 8.150 nan 0.000 0.444 189 K N 0.115 120.498 120.400 -0.028 0.000 2.032 189 K HA -0.042 4.307 4.320 0.047 0.000 0.209 189 K C 2.069 178.681 176.600 0.021 0.000 1.048 189 K CA 1.666 57.951 56.287 -0.003 0.000 0.927 189 K CB -0.546 31.960 32.500 0.010 0.000 0.712 189 K HN 0.349 nan 8.250 nan 0.000 0.441 190 A N -0.140 122.721 122.820 0.068 0.000 1.902 190 A HA -0.040 4.309 4.320 0.047 0.000 0.217 190 A C 2.397 180.069 177.584 0.147 0.000 1.181 190 A CA 1.960 54.107 52.037 0.183 0.000 0.623 190 A CB -1.325 17.830 19.000 0.257 0.000 0.818 190 A HN 0.481 nan 8.150 nan 0.000 0.443 191 G N -0.286 108.512 108.800 -0.003 0.000 2.421 191 G HA2 -0.131 3.857 3.960 0.047 0.000 0.216 191 G HA3 -0.131 3.857 3.960 0.047 0.000 0.216 191 G C 1.478 176.192 174.900 -0.310 0.000 1.171 191 G CA 1.183 46.057 45.100 -0.377 0.000 0.775 191 G HN 0.451 nan 8.290 nan 0.000 0.543 192 L N 1.011 122.133 121.223 -0.169 0.000 2.083 192 L HA 0.020 4.389 4.340 0.047 0.000 0.209 192 L C 2.905 179.732 176.870 -0.072 0.000 1.083 192 L CA 2.391 57.167 54.840 -0.107 0.000 0.752 192 L CB -0.963 41.063 42.059 -0.054 0.000 0.899 192 L HN 0.186 nan 8.230 nan 0.000 0.433 193 T N -0.770 113.762 114.554 -0.036 0.000 2.746 193 T HA -0.224 4.154 4.350 0.047 0.000 0.267 193 T C 1.653 176.336 174.700 -0.027 0.000 1.039 193 T CA 1.825 63.919 62.100 -0.009 0.000 1.142 193 T CB -0.525 68.367 68.868 0.039 0.000 0.866 193 T HN 0.371 nan 8.240 nan 0.000 0.444 194 F N 1.257 121.098 119.950 -0.182 0.000 2.134 194 F HA 0.021 4.567 4.527 0.033 0.000 0.299 194 F C 2.031 177.714 175.800 -0.195 0.000 1.097 194 F CA 0.850 58.718 58.000 -0.220 0.000 1.264 194 F CB -0.297 38.371 39.000 -0.553 0.000 1.001 194 F HN 0.048 nan 8.300 nan 0.000 0.479 195 L N -0.541 120.626 121.223 -0.093 0.000 2.017 195 L HA -0.204 4.164 4.340 0.047 0.000 0.208 195 L C 2.251 179.069 176.870 -0.087 0.000 1.073 195 L CA 1.469 56.262 54.840 -0.077 0.000 0.745 195 L CB -0.512 41.501 42.059 -0.076 0.000 0.894 195 L HN 0.012 nan 8.230 nan 0.000 0.432 196 V N 0.046 119.910 119.914 -0.084 0.000 2.407 196 V HA -0.291 3.857 4.120 0.047 0.000 0.248 196 V C 2.116 178.155 176.094 -0.092 0.000 1.055 196 V CA 1.932 64.191 62.300 -0.069 0.000 1.049 196 V CB -0.660 31.133 31.823 -0.049 0.000 0.662 196 V HN 0.487 nan 8.190 nan 0.000 0.455 197 D N 0.004 120.317 120.400 -0.144 0.000 2.144 197 D HA -0.097 4.572 4.640 0.047 0.000 0.200 197 D C 2.144 178.354 176.300 -0.150 0.000 0.978 197 D CA 1.013 54.916 54.000 -0.162 0.000 0.833 197 D CB -0.176 40.487 40.800 -0.228 0.000 0.961 197 D HN 0.340 nan 8.370 nan 0.000 0.470 198 L N 0.363 121.476 121.223 -0.184 0.000 2.083 198 L HA -0.145 4.223 4.340 0.047 0.000 0.209 198 L C 2.433 179.309 176.870 0.009 0.000 1.083 198 L CA 0.749 55.577 54.840 -0.020 0.000 0.752 198 L CB -0.243 41.835 42.059 0.032 0.000 0.899 198 L HN 0.049 nan 8.230 nan 0.000 0.433 199 I N -0.437 120.113 120.570 -0.033 0.000 2.233 199 I HA -0.263 3.935 4.170 0.047 0.000 0.243 199 I C 2.487 178.563 176.117 -0.068 0.000 1.093 199 I CA 1.265 62.541 61.300 -0.041 0.000 1.380 199 I CB -0.283 37.692 38.000 -0.041 0.000 1.067 199 I HN 0.167 nan 8.210 nan 0.000 0.413 200 K N 0.906 121.263 120.400 -0.071 0.000 2.103 200 K HA -0.155 4.194 4.320 0.047 0.000 0.207 200 K C 1.335 177.873 176.600 -0.104 0.000 1.048 200 K CA 1.563 57.806 56.287 -0.073 0.000 0.930 200 K CB -0.340 32.123 32.500 -0.061 0.000 0.716 200 K HN 0.424 nan 8.250 nan 0.000 0.444 201 N N 0.619 119.236 118.700 -0.138 0.000 2.449 201 N HA -0.012 4.756 4.740 0.047 0.000 0.191 201 N C -0.670 174.547 175.510 -0.489 0.000 1.161 201 N CA -0.069 52.833 53.050 -0.248 0.000 0.863 201 N CB 0.387 38.778 38.487 -0.160 0.000 0.980 201 N HN -0.031 nan 8.380 nan 0.000 0.458 202 K N -0.681 119.537 120.400 -0.302 0.000 3.230 202 K HA -0.226 4.122 4.320 0.047 0.000 0.285 202 K C -0.361 176.085 176.600 -0.257 0.000 1.196 202 K CA 0.885 57.024 56.287 -0.247 0.000 0.838 202 K CB -2.526 29.852 32.500 -0.203 0.000 1.262 202 K HN 0.639 nan 8.250 nan 0.000 0.492 203 H N -1.382 117.691 119.070 0.006 0.000 2.595 203 H HA 0.329 4.919 4.556 0.056 0.000 0.265 203 H C 0.870 176.230 175.328 0.053 0.000 0.953 203 H CA 0.456 56.525 56.048 0.034 0.000 1.197 203 H CB 0.430 30.216 29.762 0.040 0.000 1.438 203 H HN 0.100 nan 8.280 nan 0.000 0.531 204 M N -0.128 119.539 119.600 0.112 0.000 2.569 204 M HA 0.212 4.720 4.480 0.047 0.000 0.279 204 M C -1.266 175.039 176.300 0.009 0.000 1.253 204 M CA -0.844 54.501 55.300 0.075 0.000 0.867 204 M CB 2.749 35.404 32.600 0.091 0.000 1.727 204 M HN -0.015 nan 8.290 nan 0.000 0.467 205 N N 0.452 119.145 118.700 -0.013 0.000 2.392 205 N HA 0.473 5.241 4.740 0.047 0.000 0.283 205 N C 0.168 175.647 175.510 -0.052 0.000 1.003 205 N CA 0.077 53.109 53.050 -0.029 0.000 0.892 205 N CB 2.141 40.615 38.487 -0.022 0.000 1.193 205 N HN 0.832 nan 8.380 nan 0.000 0.487 206 A N 2.894 125.686 122.820 -0.048 0.000 2.076 206 A HA -0.140 4.209 4.320 0.047 0.000 0.220 206 A C 1.119 178.670 177.584 -0.055 0.000 1.160 206 A CA 1.337 53.342 52.037 -0.054 0.000 0.653 206 A CB -0.042 18.934 19.000 -0.039 0.000 0.801 206 A HN 0.735 nan 8.150 nan 0.000 0.455 207 D N -0.590 119.782 120.400 -0.046 0.000 2.348 207 D HA 0.022 4.690 4.640 0.047 0.000 0.211 207 D C 0.151 176.420 176.300 -0.050 0.000 0.998 207 D CA 0.421 54.397 54.000 -0.040 0.000 0.873 207 D CB -0.265 40.519 40.800 -0.026 0.000 0.925 207 D HN 0.230 nan 8.370 nan 0.000 0.524 208 T N 2.733 117.246 114.554 -0.067 0.000 2.822 208 T HA 0.096 4.475 4.350 0.047 0.000 0.288 208 T C 0.250 174.888 174.700 -0.104 0.000 0.991 208 T CA 0.219 62.272 62.100 -0.078 0.000 1.176 208 T CB 0.559 69.369 68.868 -0.096 0.000 0.951 208 T HN 0.239 nan 8.240 nan 0.000 0.526 209 D N 1.499 121.856 120.400 -0.073 0.000 2.712 209 D HA 0.214 4.882 4.640 0.047 0.000 0.252 209 D C 1.003 177.263 176.300 -0.067 0.000 1.123 209 D CA -0.905 53.052 54.000 -0.072 0.000 1.109 209 D CB 0.024 40.810 40.800 -0.023 0.000 1.313 209 D HN 0.303 nan 8.370 nan 0.000 0.629 210 Y N 0.425 120.628 120.300 -0.162 0.000 2.089 210 Y HA -0.174 4.411 4.550 0.058 0.000 0.282 210 Y C 2.472 178.346 175.900 -0.043 0.000 1.139 210 Y CA 2.501 60.515 58.100 -0.143 0.000 1.123 210 Y CB -0.497 37.881 38.460 -0.138 0.000 0.980 210 Y HN 0.314 nan 8.280 nan 0.000 0.493 211 S N 0.369 116.222 115.700 0.254 0.000 2.382 211 S HA -0.182 4.316 4.470 0.047 0.000 0.228 211 S C 2.095 176.735 174.600 0.067 0.000 1.027 211 S CA 1.596 59.902 58.200 0.177 0.000 0.991 211 S CB -0.514 62.764 63.200 0.130 0.000 0.823 211 S HN 0.455 nan 8.310 nan 0.000 0.469 212 I N 1.527 122.117 120.570 0.032 0.000 2.179 212 I HA -0.229 3.970 4.170 0.047 0.000 0.242 212 I C 2.712 178.833 176.117 0.007 0.000 1.088 212 I CA 1.192 62.500 61.300 0.014 0.000 1.357 212 I CB -0.503 37.497 38.000 -0.000 0.000 1.051 212 I HN 0.277 nan 8.210 nan 0.000 0.409 213 A N 0.196 122.999 122.820 -0.028 0.000 1.902 213 A HA -0.272 4.076 4.320 0.047 0.000 0.217 213 A C 2.297 179.879 177.584 -0.003 0.000 1.181 213 A CA 1.951 53.977 52.037 -0.019 0.000 0.623 213 A CB -0.675 18.285 19.000 -0.066 0.000 0.818 213 A HN 0.505 nan 8.150 nan 0.000 0.443 214 E N -0.124 120.033 120.200 -0.071 0.000 2.058 214 E HA -0.150 4.229 4.350 0.047 0.000 0.194 214 E C 2.129 178.770 176.600 0.069 0.000 0.997 214 E CA 1.170 57.556 56.400 -0.023 0.000 0.801 214 E CB -0.272 29.407 29.700 -0.034 0.000 0.746 214 E HN 0.530 nan 8.360 nan 0.000 0.450 215 A N 1.170 124.024 122.820 0.056 0.000 1.902 215 A HA -0.080 4.269 4.320 0.047 0.000 0.217 215 A C 2.417 180.031 177.584 0.051 0.000 1.181 215 A CA 1.783 53.851 52.037 0.053 0.000 0.623 215 A CB -0.837 18.188 19.000 0.042 0.000 0.818 215 A HN 0.428 nan 8.150 nan 0.000 0.443 216 A N -1.153 121.704 122.820 0.062 0.000 1.883 216 A HA -0.115 4.233 4.320 0.047 0.000 0.217 216 A C 2.082 179.712 177.584 0.078 0.000 1.186 216 A CA 1.775 53.850 52.037 0.064 0.000 0.624 216 A CB -0.752 18.294 19.000 0.077 0.000 0.822 216 A HN 0.667 nan 8.150 nan 0.000 0.444 217 F N 0.924 120.865 119.950 -0.016 0.000 2.146 217 F HA -0.103 4.417 4.527 -0.012 0.000 0.298 217 F C 1.954 177.734 175.800 -0.034 0.000 1.096 217 F CA 1.834 59.820 58.000 -0.023 0.000 1.275 217 F CB -0.463 38.512 39.000 -0.041 0.000 1.008 217 F HN 0.299 nan 8.300 nan 0.000 0.480 218 N N -0.244 118.477 118.700 0.035 0.000 2.364 218 N HA -0.139 4.629 4.740 0.047 0.000 0.183 218 N C 0.949 176.403 175.510 -0.093 0.000 1.022 218 N CA 0.722 53.749 53.050 -0.039 0.000 0.883 218 N CB -0.041 38.467 38.487 0.036 0.000 0.965 218 N HN 0.320 nan 8.380 nan 0.000 0.438 219 K N -0.453 119.896 120.400 -0.084 0.000 2.373 219 K HA 0.171 4.519 4.320 0.047 0.000 0.202 219 K C 0.675 177.213 176.600 -0.103 0.000 1.025 219 K CA 0.121 56.364 56.287 -0.072 0.000 1.115 219 K CB 1.086 33.567 32.500 -0.031 0.000 0.858 219 K HN 0.098 nan 8.250 nan 0.000 0.525 220 G N 2.157 110.847 108.800 -0.183 0.000 2.160 220 G HA2 -0.302 3.686 3.960 0.047 0.000 0.251 220 G HA3 -0.302 3.686 3.960 0.047 0.000 0.251 220 G C 0.441 175.281 174.900 -0.101 0.000 1.008 220 G CA 0.522 45.511 45.100 -0.186 0.000 0.724 220 G HN 0.473 nan 8.290 nan 0.000 0.514 221 E N -0.999 119.164 120.200 -0.062 0.000 2.250 221 E HA 0.115 4.494 4.350 0.047 0.000 0.192 221 E C 1.114 177.726 176.600 0.019 0.000 0.986 221 E CA 0.977 57.369 56.400 -0.013 0.000 0.849 221 E CB 0.424 30.126 29.700 0.004 0.000 0.797 221 E HN 0.350 nan 8.360 nan 0.000 0.482 222 T N -1.190 113.387 114.554 0.039 0.000 2.876 222 T HA 0.473 4.852 4.350 0.047 0.000 0.289 222 T C 0.364 175.149 174.700 0.141 0.000 1.014 222 T CA -0.231 61.934 62.100 0.108 0.000 0.986 222 T CB 1.713 70.680 68.868 0.165 0.000 1.021 222 T HN -0.005 nan 8.240 nan 0.000 0.458 223 A N 4.432 127.343 122.820 0.152 0.000 2.067 223 A HA 0.388 4.737 4.320 0.047 0.000 0.217 223 A C 0.808 178.608 177.584 0.359 0.000 1.156 223 A CA 0.818 52.968 52.037 0.188 0.000 0.683 223 A CB -0.250 18.826 19.000 0.127 0.000 0.808 223 A HN 0.761 nan 8.150 nan 0.000 0.455 224 M N -2.557 117.238 119.600 0.324 0.000 2.618 224 M HA 0.511 5.020 4.480 0.047 0.000 0.281 224 M C -0.666 175.689 176.300 0.091 0.000 1.267 224 M CA -0.327 55.105 55.300 0.221 0.000 0.845 224 M CB 2.426 35.071 32.600 0.075 0.000 1.732 224 M HN 0.021 nan 8.290 nan 0.000 0.461 225 T N 0.706 115.160 114.554 -0.167 0.000 2.792 225 T HA 0.765 5.144 4.350 0.047 0.000 0.303 225 T C -2.110 172.480 174.700 -0.183 0.000 1.310 225 T CA -0.552 61.456 62.100 -0.154 0.000 1.007 225 T CB 1.529 70.208 68.868 -0.315 0.000 1.335 225 T HN 0.595 nan 8.240 nan 0.000 0.504 226 I N 3.194 123.733 120.570 -0.051 0.000 2.447 226 I HA 0.534 4.732 4.170 0.047 0.000 0.287 226 I C -0.065 176.158 176.117 0.176 0.000 1.023 226 I CA -0.576 60.705 61.300 -0.031 0.000 1.083 226 I CB 1.815 39.714 38.000 -0.168 0.000 1.245 226 I HN 0.657 nan 8.210 nan 0.000 0.434 227 N N 2.330 121.066 118.700 0.059 0.000 3.106 227 N HA 0.664 5.433 4.740 0.047 0.000 0.253 227 N C -0.778 174.548 175.510 -0.308 0.000 1.506 227 N CA -0.676 52.419 53.050 0.075 0.000 0.876 227 N CB 2.090 40.573 38.487 -0.006 0.000 1.452 227 N HN 0.604 nan 8.380 nan 0.000 0.542 228 G N -0.343 107.838 108.800 -1.031 0.000 2.601 228 G HA2 0.395 4.384 3.960 0.047 0.000 0.317 228 G HA3 0.395 4.384 3.960 0.047 0.000 0.317 228 G C -2.083 171.812 174.900 -1.675 0.000 1.246 228 G CA -1.160 42.928 45.100 -1.687 0.000 1.012 228 G HN 0.360 nan 8.290 nan 0.000 0.494 229 P HA -0.094 nan 4.420 nan 0.000 0.219 229 P C 1.300 177.821 177.300 -1.299 0.000 1.146 229 P CA 1.397 63.208 63.100 -2.148 0.000 0.808 229 P CB 0.023 30.912 31.700 -1.352 0.000 0.779 230 W N -0.334 120.661 121.300 -0.510 0.000 2.465 230 W HA 0.116 4.809 4.660 0.054 0.000 0.268 230 W C 1.711 178.151 176.519 -0.132 0.000 1.242 230 W CA 0.932 58.125 57.345 -0.253 0.000 1.248 230 W CB -1.737 27.629 29.460 -0.156 0.000 1.118 230 W HN -0.138 nan 8.180 nan 0.000 0.587 231 A N -0.376 122.196 122.820 -0.414 0.000 2.195 231 A HA 0.119 4.467 4.320 0.047 0.000 0.210 231 A C 1.506 179.125 177.584 0.058 0.000 1.165 231 A CA 0.488 52.510 52.037 -0.026 0.000 0.806 231 A CB -1.093 17.881 19.000 -0.044 0.000 0.847 231 A HN 0.346 nan 8.150 nan 0.000 0.482 232 W N 1.477 122.716 121.300 -0.103 0.000 2.335 232 W HA -0.204 4.483 4.660 0.044 0.000 0.311 232 W C 2.676 179.194 176.519 -0.002 0.000 1.213 232 W CA 1.366 58.672 57.345 -0.065 0.000 1.274 232 W CB -1.584 27.897 29.460 0.034 0.000 1.148 232 W HN 0.543 nan 8.180 nan 0.000 0.498 233 S N 0.014 115.865 115.700 0.252 0.000 2.440 233 S HA -0.210 4.288 4.470 0.047 0.000 0.238 233 S C 1.530 176.207 174.600 0.129 0.000 1.010 233 S CA 1.542 59.846 58.200 0.175 0.000 0.972 233 S CB -0.674 62.605 63.200 0.131 0.000 0.774 233 S HN 0.226 nan 8.310 nan 0.000 0.501 234 N N 0.572 119.345 118.700 0.122 0.000 2.412 234 N HA 0.324 5.092 4.740 0.047 0.000 0.184 234 N C 1.139 176.690 175.510 0.069 0.000 1.101 234 N CA 0.363 53.473 53.050 0.101 0.000 0.881 234 N CB -0.158 38.407 38.487 0.130 0.000 0.969 234 N HN 0.555 nan 8.380 nan 0.000 0.459 235 I N -0.646 119.944 120.570 0.033 0.000 2.729 235 I HA -0.050 4.149 4.170 0.047 0.000 0.256 235 I C 1.174 177.309 176.117 0.030 0.000 1.115 235 I CA 0.282 61.553 61.300 -0.049 0.000 1.446 235 I CB -0.078 37.689 38.000 -0.389 0.000 1.176 235 I HN -0.025 nan 8.210 nan 0.000 0.446 236 D N 1.408 121.876 120.400 0.113 0.000 2.149 236 D HA -0.219 4.450 4.640 0.047 0.000 0.194 236 D C 2.137 178.500 176.300 0.104 0.000 1.001 236 D CA 2.394 56.499 54.000 0.174 0.000 0.849 236 D CB -0.463 40.442 40.800 0.175 0.000 0.939 236 D HN 0.420 nan 8.370 nan 0.000 0.449 237 T N -0.898 113.703 114.554 0.079 0.000 2.962 237 T HA -0.113 4.265 4.350 0.047 0.000 0.270 237 T C 2.048 176.774 174.700 0.043 0.000 1.088 237 T CA 1.430 63.564 62.100 0.056 0.000 1.127 237 T CB -0.275 68.624 68.868 0.052 0.000 0.883 237 T HN 0.163 nan 8.240 nan 0.000 0.493 238 S N 1.773 117.497 115.700 0.041 0.000 2.428 238 S HA -0.021 4.478 4.470 0.047 0.000 0.230 238 S C 1.510 176.118 174.600 0.014 0.000 1.014 238 S CA 1.314 59.526 58.200 0.019 0.000 0.957 238 S CB -0.557 62.646 63.200 0.005 0.000 0.784 238 S HN 0.706 nan 8.310 nan 0.000 0.499 239 K N -0.761 119.662 120.400 0.038 0.000 3.583 239 K HA -0.174 4.175 4.320 0.047 0.000 0.287 239 K C -0.018 176.596 176.600 0.022 0.000 1.269 239 K CA 0.667 56.972 56.287 0.031 0.000 0.998 239 K CB -2.246 30.259 32.500 0.009 0.000 1.284 239 K HN 0.442 nan 8.250 nan 0.000 0.472 240 V N 2.413 122.334 119.914 0.011 0.000 2.763 240 V HA 0.066 4.214 4.120 0.047 0.000 0.306 240 V C 0.233 176.359 176.094 0.054 0.000 1.059 240 V CA 0.465 62.746 62.300 -0.031 0.000 1.138 240 V CB 0.884 32.609 31.823 -0.163 0.000 0.940 240 V HN 0.396 nan 8.190 nan 0.000 0.489 241 N N 5.631 124.322 118.700 -0.015 0.000 2.448 241 N HA 0.256 5.024 4.740 0.047 0.000 0.250 241 N C -0.900 174.586 175.510 -0.040 0.000 1.136 241 N CA -0.189 52.836 53.050 -0.042 0.000 0.953 241 N CB -0.046 38.398 38.487 -0.071 0.000 1.251 241 N HN 0.680 nan 8.380 nan 0.000 0.502 242 Y N 0.727 120.931 120.300 -0.161 0.000 2.587 242 Y HA 0.908 5.478 4.550 0.034 0.000 0.337 242 Y C 0.299 175.958 175.900 -0.401 0.000 1.065 242 Y CA -1.414 56.556 58.100 -0.216 0.000 1.126 242 Y CB 0.898 39.387 38.460 0.048 0.000 1.279 242 Y HN 0.238 nan 8.280 nan 0.000 0.489 243 G N 0.315 108.696 108.800 -0.698 0.000 2.658 243 G HA2 0.629 4.617 3.960 0.047 0.000 0.292 243 G HA3 0.629 4.617 3.960 0.047 0.000 0.292 243 G C -2.145 172.565 174.900 -0.317 0.000 1.320 243 G CA -1.214 43.457 45.100 -0.716 0.000 0.933 243 G HN 0.705 nan 8.290 nan 0.000 0.476 244 V N -0.001 119.853 119.914 -0.099 0.000 2.577 244 V HA 0.744 4.893 4.120 0.047 0.000 0.303 244 V C 0.030 176.173 176.094 0.083 0.000 1.042 244 V CA -0.473 61.834 62.300 0.012 0.000 0.872 244 V CB 1.397 33.135 31.823 -0.142 0.000 0.998 244 V HN 0.989 nan 8.190 nan 0.000 0.423 245 T N 2.501 117.118 114.554 0.105 0.000 2.804 245 T HA 0.563 4.942 4.350 0.047 0.000 0.290 245 T C -0.761 173.919 174.700 -0.032 0.000 1.099 245 T CA -0.316 61.796 62.100 0.021 0.000 1.011 245 T CB 1.997 70.847 68.868 -0.029 0.000 1.291 245 T HN 0.586 nan 8.240 nan 0.000 0.523 246 V N 2.972 122.848 119.914 -0.063 0.000 2.872 246 V HA 0.333 4.482 4.120 0.047 0.000 0.307 246 V C 0.271 176.300 176.094 -0.109 0.000 1.072 246 V CA 0.020 62.274 62.300 -0.075 0.000 1.148 246 V CB -0.112 31.664 31.823 -0.078 0.000 0.954 246 V HN 0.730 nan 8.190 nan 0.000 0.490 247 L N 7.466 128.629 121.223 -0.099 0.000 2.473 247 L HA 0.281 4.650 4.340 0.047 0.000 0.268 247 L C -1.978 174.791 176.870 -0.169 0.000 1.215 247 L CA -1.357 53.400 54.840 -0.137 0.000 0.823 247 L CB 0.086 42.111 42.059 -0.056 0.000 1.099 247 L HN 0.554 nan 8.230 nan 0.000 0.483 248 P HA 0.092 nan 4.420 nan 0.000 0.272 248 P C -0.694 176.587 177.300 -0.031 0.000 1.230 248 P CA -0.426 62.465 63.100 -0.348 0.000 0.788 248 P CB 0.592 31.776 31.700 -0.860 0.000 0.949 249 T N -1.153 113.421 114.554 0.034 0.000 2.918 249 T HA 0.600 4.979 4.350 0.047 0.000 0.283 249 T C -0.870 174.005 174.700 0.293 0.000 1.001 249 T CA -0.441 61.738 62.100 0.131 0.000 1.041 249 T CB 0.367 69.248 68.868 0.020 0.000 1.028 249 T HN 0.200 nan 8.240 nan 0.000 0.511 250 F N 1.649 121.612 119.950 0.022 0.000 2.539 250 F HA 0.489 5.043 4.527 0.045 0.000 0.318 250 F C 0.350 176.076 175.800 -0.125 0.000 1.135 250 F CA -1.439 56.492 58.000 -0.115 0.000 0.915 250 F CB 1.210 40.030 39.000 -0.301 0.000 1.176 250 F HN 0.881 nan 8.300 nan 0.000 0.440 251 K N 4.555 124.524 120.400 -0.718 0.000 3.071 251 K HA -0.199 4.150 4.320 0.047 0.000 0.265 251 K C 0.911 177.332 176.600 -0.298 0.000 1.060 251 K CA 0.834 56.755 56.287 -0.611 0.000 0.767 251 K CB -1.766 30.212 32.500 -0.869 0.000 1.241 251 K HN 1.492 nan 8.250 nan 0.000 0.486 252 G N -0.408 108.283 108.800 -0.182 0.000 2.189 252 G HA2 -0.325 3.663 3.960 0.047 0.000 0.267 252 G HA3 -0.325 3.663 3.960 0.047 0.000 0.267 252 G C -0.080 174.769 174.900 -0.085 0.000 0.975 252 G CA 0.803 45.837 45.100 -0.109 0.000 0.644 252 G HN 0.332 nan 8.290 nan 0.000 0.537 253 Q N 0.348 120.094 119.800 -0.090 0.000 2.282 253 Q HA 0.493 4.861 4.340 0.047 0.000 0.260 253 Q C -2.508 173.485 176.000 -0.011 0.000 0.964 253 Q CA -2.288 53.482 55.803 -0.055 0.000 0.880 253 Q CB 1.653 30.350 28.738 -0.067 0.000 1.286 253 Q HN 0.175 nan 8.270 nan 0.000 0.445 254 P HA 0.027 nan 4.420 nan 0.000 0.267 254 P C -0.366 176.938 177.300 0.007 0.000 1.200 254 P CA 0.249 63.344 63.100 -0.008 0.000 0.772 254 P CB 0.605 32.285 31.700 -0.034 0.000 0.855 255 S N 2.042 117.767 115.700 0.042 0.000 2.585 255 S HA 0.149 4.647 4.470 0.047 0.000 0.273 255 S C 0.219 174.797 174.600 -0.036 0.000 1.339 255 S CA -0.174 58.048 58.200 0.038 0.000 1.028 255 S CB 0.029 63.315 63.200 0.143 0.000 0.906 255 S HN 0.279 nan 8.310 nan 0.000 0.528 256 K N 3.027 123.374 120.400 -0.088 0.000 2.562 256 K HA 0.292 4.641 4.320 0.047 0.000 0.206 256 K C -2.620 173.894 176.600 -0.143 0.000 1.033 256 K CA -1.601 54.619 56.287 -0.111 0.000 1.029 256 K CB 1.190 33.622 32.500 -0.114 0.000 1.393 256 K HN 0.402 nan 8.250 nan 0.000 0.539 257 P HA 0.078 nan 4.420 nan 0.000 0.274 257 P C -0.509 176.740 177.300 -0.085 0.000 1.231 257 P CA -0.346 62.687 63.100 -0.112 0.000 0.790 257 P CB 0.623 32.270 31.700 -0.087 0.000 0.951 258 F N 0.580 120.551 119.950 0.036 0.000 2.450 258 F HA 0.151 4.706 4.527 0.048 0.000 0.339 258 F C 0.814 176.716 175.800 0.170 0.000 1.146 258 F CA 0.256 58.342 58.000 0.143 0.000 1.267 258 F CB 0.488 39.651 39.000 0.271 0.000 1.178 258 F HN 0.002 nan 8.300 nan 0.000 0.585 259 V N 1.585 121.774 119.914 0.459 0.000 2.495 259 V HA 0.679 4.827 4.120 0.047 0.000 0.298 259 V C 0.180 176.541 176.094 0.445 0.000 1.031 259 V CA -0.899 61.621 62.300 0.368 0.000 0.871 259 V CB 1.466 33.458 31.823 0.281 0.000 0.988 259 V HN 0.879 nan 8.190 nan 0.000 0.432 260 G N 2.788 111.817 108.800 0.380 0.000 2.417 260 G HA2 0.591 4.580 3.960 0.047 0.000 0.320 260 G HA3 0.591 4.580 3.960 0.047 0.000 0.320 260 G C -1.057 174.019 174.900 0.293 0.000 1.204 260 G CA -0.427 44.883 45.100 0.351 0.000 0.923 260 G HN 0.558 nan 8.290 nan 0.000 0.466 261 V N 4.211 124.392 119.914 0.446 0.000 2.326 261 V HA 0.207 4.356 4.120 0.047 0.000 0.281 261 V C 0.106 176.257 176.094 0.094 0.000 1.015 261 V CA -0.865 61.539 62.300 0.173 0.000 0.823 261 V CB 1.139 32.948 31.823 -0.023 0.000 1.009 261 V HN 0.730 nan 8.190 nan 0.000 0.436 262 L N 5.672 126.913 121.223 0.029 0.000 2.584 262 L HA 0.301 4.669 4.340 0.047 0.000 0.272 262 L C 0.377 177.266 176.870 0.031 0.000 1.195 262 L CA 1.327 56.163 54.840 -0.006 0.000 0.920 262 L CB 0.369 42.453 42.059 0.042 0.000 1.173 262 L HN 0.731 nan 8.230 nan 0.000 0.489 263 S N 3.321 119.006 115.700 -0.025 0.000 2.599 263 S HA 0.901 5.399 4.470 0.047 0.000 0.294 263 S C -0.751 173.919 174.600 0.117 0.000 1.094 263 S CA -0.357 57.882 58.200 0.065 0.000 0.931 263 S CB 1.852 65.124 63.200 0.120 0.000 1.093 263 S HN 0.901 nan 8.310 nan 0.000 0.488 264 A N 1.182 124.022 122.820 0.033 0.000 2.285 264 A HA 0.759 5.107 4.320 0.047 0.000 0.310 264 A C 0.200 177.794 177.584 0.017 0.000 1.266 264 A CA -0.585 51.255 52.037 -0.328 0.000 0.832 264 A CB 0.317 18.784 19.000 -0.889 0.000 1.163 264 A HN 0.889 nan 8.150 nan 0.000 0.499 265 G N 1.128 109.887 108.800 -0.067 0.000 2.434 265 G HA2 0.590 4.578 3.960 0.047 0.000 0.330 265 G HA3 0.590 4.578 3.960 0.047 0.000 0.330 265 G C -0.516 174.289 174.900 -0.158 0.000 1.155 265 G CA -0.633 44.332 45.100 -0.225 0.000 0.917 265 G HN 0.676 nan 8.290 nan 0.000 0.493 266 I N 1.577 122.103 120.570 -0.073 0.000 2.354 266 I HA 0.131 4.330 4.170 0.047 0.000 0.292 266 I C 0.018 176.121 176.117 -0.025 0.000 0.989 266 I CA -0.960 60.323 61.300 -0.029 0.000 1.188 266 I CB 1.594 39.614 38.000 0.033 0.000 1.342 266 I HN 0.347 nan 8.210 nan 0.000 0.457 267 N N 4.497 123.195 118.700 -0.004 0.000 2.411 267 N HA -0.004 4.765 4.740 0.047 0.000 0.265 267 N C 0.907 176.406 175.510 -0.017 0.000 1.266 267 N CA 0.315 53.382 53.050 0.027 0.000 0.889 267 N CB 1.476 39.959 38.487 -0.006 0.000 1.069 267 N HN 0.812 nan 8.380 nan 0.000 0.476 268 A N 4.051 126.856 122.820 -0.024 0.000 2.024 268 A HA -0.102 4.246 4.320 0.047 0.000 0.220 268 A C 1.762 179.320 177.584 -0.044 0.000 1.164 268 A CA 1.845 53.864 52.037 -0.030 0.000 0.643 268 A CB -0.374 18.607 19.000 -0.033 0.000 0.806 268 A HN 0.745 nan 8.150 nan 0.000 0.451 269 A N -0.725 122.053 122.820 -0.070 0.000 2.278 269 A HA 0.392 4.740 4.320 0.047 0.000 0.212 269 A C 1.204 178.749 177.584 -0.065 0.000 1.213 269 A CA 0.628 52.621 52.037 -0.075 0.000 0.840 269 A CB -0.461 18.475 19.000 -0.106 0.000 0.866 269 A HN 0.420 nan 8.150 nan 0.000 0.489 270 S N 1.183 116.850 115.700 -0.055 0.000 2.528 270 S HA 0.338 4.837 4.470 0.047 0.000 0.277 270 S C -1.520 173.062 174.600 -0.031 0.000 1.297 270 S CA -1.053 57.118 58.200 -0.048 0.000 1.052 270 S CB 0.846 64.021 63.200 -0.042 0.000 0.917 270 S HN 0.305 nan 8.310 nan 0.000 0.492 271 P HA 0.212 nan 4.420 nan 0.000 0.262 271 P C -0.421 176.874 177.300 -0.008 0.000 1.304 271 P CA -0.001 63.089 63.100 -0.018 0.000 0.859 271 P CB 0.045 31.733 31.700 -0.020 0.000 1.310 272 N N 0.437 119.132 118.700 -0.009 0.000 2.416 272 N HA 0.123 4.892 4.740 0.047 0.000 0.267 272 N C 0.999 176.515 175.510 0.009 0.000 1.294 272 N CA -0.219 52.833 53.050 0.003 0.000 0.891 272 N CB 0.568 39.053 38.487 -0.005 0.000 1.238 272 N HN 0.176 nan 8.380 nan 0.000 0.508 273 K N 0.960 121.366 120.400 0.011 0.000 2.103 273 K HA -0.149 4.199 4.320 0.047 0.000 0.207 273 K C 1.148 177.770 176.600 0.036 0.000 1.048 273 K CA 1.383 57.683 56.287 0.022 0.000 0.930 273 K CB 0.250 32.764 32.500 0.022 0.000 0.716 273 K HN 0.150 nan 8.250 nan 0.000 0.444 274 E N 1.002 121.226 120.200 0.040 0.000 2.072 274 E HA -0.102 4.277 4.350 0.047 0.000 0.191 274 E C 1.941 178.586 176.600 0.075 0.000 0.985 274 E CA 0.776 57.207 56.400 0.053 0.000 0.801 274 E CB -0.120 29.610 29.700 0.050 0.000 0.750 274 E HN 0.163 nan 8.360 nan 0.000 0.452 275 L N 0.382 121.657 121.223 0.087 0.000 2.083 275 L HA -0.187 4.181 4.340 0.047 0.000 0.209 275 L C 2.411 179.322 176.870 0.068 0.000 1.083 275 L CA 1.075 56.009 54.840 0.156 0.000 0.752 275 L CB -0.488 41.666 42.059 0.158 0.000 0.899 275 L HN 0.184 nan 8.230 nan 0.000 0.433 276 A N 0.206 123.032 122.820 0.010 0.000 1.877 276 A HA -0.277 4.071 4.320 0.047 0.000 0.216 276 A C 2.386 179.950 177.584 -0.034 0.000 1.186 276 A CA 2.103 54.125 52.037 -0.025 0.000 0.620 276 A CB -0.503 18.491 19.000 -0.010 0.000 0.822 276 A HN 0.354 nan 8.150 nan 0.000 0.443 277 K N -0.366 120.023 120.400 -0.017 0.000 2.032 277 K HA -0.266 4.082 4.320 0.047 0.000 0.209 277 K C 2.043 178.578 176.600 -0.109 0.000 1.048 277 K CA 1.996 58.238 56.287 -0.076 0.000 0.927 277 K CB -0.189 32.325 32.500 0.024 0.000 0.712 277 K HN 0.390 nan 8.250 nan 0.000 0.441 278 E N 0.305 120.522 120.200 0.028 0.000 2.058 278 E HA -0.218 4.160 4.350 0.047 0.000 0.194 278 E C 1.744 178.438 176.600 0.156 0.000 0.997 278 E CA 1.609 58.095 56.400 0.143 0.000 0.801 278 E CB -0.481 29.400 29.700 0.301 0.000 0.746 278 E HN 0.408 nan 8.360 nan 0.000 0.450 279 F N 0.549 120.349 119.950 -0.250 0.000 2.075 279 F HA -0.107 4.448 4.527 0.047 0.000 0.297 279 F C 1.912 177.598 175.800 -0.191 0.000 1.113 279 F CA 1.668 59.355 58.000 -0.521 0.000 1.218 279 F CB -0.408 37.999 39.000 -0.987 0.000 0.984 279 F HN 0.055 nan 8.300 nan 0.000 0.472 280 L N -0.064 120.977 121.223 -0.304 0.000 2.017 280 L HA -0.196 4.172 4.340 0.047 0.000 0.208 280 L C 2.483 179.083 176.870 -0.450 0.000 1.073 280 L CA 1.814 56.385 54.840 -0.449 0.000 0.745 280 L CB -0.797 40.919 42.059 -0.572 0.000 0.894 280 L HN 0.209 nan 8.230 nan 0.000 0.432 281 E N -0.076 119.820 120.200 -0.507 0.000 2.046 281 E HA -0.115 4.263 4.350 0.047 0.000 0.190 281 E C 1.373 177.906 176.600 -0.111 0.000 0.982 281 E CA 0.917 57.026 56.400 -0.486 0.000 0.800 281 E CB 0.107 29.367 29.700 -0.734 0.000 0.756 281 E HN 0.465 nan 8.360 nan 0.000 0.449 282 N N -1.006 117.657 118.700 -0.061 0.000 2.236 282 N HA 0.036 4.804 4.740 0.047 0.000 0.196 282 N C 0.355 175.712 175.510 -0.256 0.000 1.114 282 N CA 0.421 53.435 53.050 -0.059 0.000 0.859 282 N CB 0.577 39.060 38.487 -0.007 0.000 0.982 282 N HN 0.195 nan 8.380 nan 0.000 0.493 283 Y N -0.460 119.722 120.300 -0.197 0.000 2.769 283 Y HA 0.204 4.782 4.550 0.047 0.000 0.266 283 Y C 1.764 177.459 175.900 -0.341 0.000 1.091 283 Y CA -0.241 57.714 58.100 -0.241 0.000 1.272 283 Y CB -0.176 38.114 38.460 -0.283 0.000 1.469 283 Y HN -0.130 nan 8.280 nan 0.000 0.475 284 L N 0.172 121.157 121.223 -0.397 0.000 2.049 284 L HA 0.111 4.480 4.340 0.047 0.000 0.203 284 L C 0.752 177.553 176.870 -0.116 0.000 1.074 284 L CA 1.723 56.385 54.840 -0.297 0.000 0.749 284 L CB -0.498 41.346 42.059 -0.358 0.000 0.907 284 L HN 0.101 nan 8.230 nan 0.000 0.439 285 L N 1.543 122.736 121.223 -0.050 0.000 2.533 285 L HA 0.192 4.561 4.340 0.047 0.000 0.239 285 L C -0.230 176.673 176.870 0.054 0.000 1.376 285 L CA -0.075 54.806 54.840 0.069 0.000 1.240 285 L CB -1.347 40.878 42.059 0.277 0.000 1.487 285 L HN 0.416 nan 8.230 nan 0.000 0.419 286 T N -6.133 108.397 114.554 -0.041 0.000 2.864 286 T HA 0.269 4.647 4.350 0.047 0.000 0.299 286 T C 0.528 175.139 174.700 -0.149 0.000 1.166 286 T CA -0.886 61.176 62.100 -0.064 0.000 1.007 286 T CB 1.998 70.811 68.868 -0.092 0.000 1.219 286 T HN -0.013 nan 8.240 nan 0.000 0.506 287 D N 0.516 120.835 120.400 -0.136 0.000 2.104 287 D HA -0.142 4.527 4.640 0.047 0.000 0.194 287 D C 1.664 177.727 176.300 -0.395 0.000 0.994 287 D CA 1.699 55.538 54.000 -0.269 0.000 0.830 287 D CB -0.058 40.719 40.800 -0.039 0.000 0.959 287 D HN 0.877 nan 8.370 nan 0.000 0.452 288 E N 0.453 120.530 120.200 -0.206 0.000 2.110 288 E HA -0.118 4.261 4.350 0.047 0.000 0.193 288 E C 2.117 178.617 176.600 -0.167 0.000 0.988 288 E CA 1.261 57.566 56.400 -0.158 0.000 0.804 288 E CB -0.208 29.439 29.700 -0.088 0.000 0.745 288 E HN 0.246 nan 8.360 nan 0.000 0.458 289 G N 1.323 110.022 108.800 -0.168 0.000 2.414 289 G HA2 -0.213 3.775 3.960 0.047 0.000 0.215 289 G HA3 -0.213 3.775 3.960 0.047 0.000 0.215 289 G C 1.588 176.394 174.900 -0.157 0.000 1.188 289 G CA 0.653 45.676 45.100 -0.129 0.000 0.783 289 G HN 0.213 nan 8.290 nan 0.000 0.537 290 L N 0.435 121.508 121.223 -0.250 0.000 2.131 290 L HA -0.033 4.335 4.340 0.047 0.000 0.210 290 L C 2.723 179.421 176.870 -0.287 0.000 1.092 290 L CA 1.375 56.076 54.840 -0.232 0.000 0.759 290 L CB -0.363 41.566 42.059 -0.217 0.000 0.903 290 L HN 0.414 nan 8.230 nan 0.000 0.435 291 E N 0.749 120.637 120.200 -0.520 0.000 2.077 291 E HA -0.234 4.145 4.350 0.047 0.000 0.193 291 E C 2.252 178.819 176.600 -0.055 0.000 0.989 291 E CA 1.184 57.436 56.400 -0.247 0.000 0.800 291 E CB 0.036 29.599 29.700 -0.228 0.000 0.746 291 E HN 0.431 nan 8.360 nan 0.000 0.452 292 A N 0.579 123.357 122.820 -0.071 0.000 1.883 292 A HA -0.157 4.191 4.320 0.047 0.000 0.217 292 A C 2.403 179.983 177.584 -0.005 0.000 1.186 292 A CA 1.719 53.745 52.037 -0.018 0.000 0.624 292 A CB -0.733 18.265 19.000 -0.004 0.000 0.822 292 A HN 0.233 nan 8.150 nan 0.000 0.444 293 V N 0.456 120.364 119.914 -0.010 0.000 2.283 293 V HA -0.233 3.915 4.120 0.047 0.000 0.243 293 V C 2.392 178.492 176.094 0.010 0.000 1.039 293 V CA 2.251 64.547 62.300 -0.008 0.000 1.016 293 V CB -1.184 30.636 31.823 -0.005 0.000 0.650 293 V HN 0.733 nan 8.190 nan 0.000 0.449 294 N N 0.566 119.299 118.700 0.054 0.000 2.137 294 N HA -0.257 4.511 4.740 0.047 0.000 0.190 294 N C 1.828 177.385 175.510 0.077 0.000 1.017 294 N CA 1.824 54.933 53.050 0.099 0.000 0.859 294 N CB -0.277 38.342 38.487 0.220 0.000 1.002 294 N HN 0.474 nan 8.380 nan 0.000 0.428 295 K N -0.271 120.169 120.400 0.067 0.000 2.209 295 K HA -0.166 4.183 4.320 0.047 0.000 0.204 295 K C 1.328 177.939 176.600 0.019 0.000 1.048 295 K CA 1.488 57.805 56.287 0.051 0.000 0.940 295 K CB -0.139 32.388 32.500 0.045 0.000 0.729 295 K HN 0.223 nan 8.250 nan 0.000 0.451 296 D N 0.289 120.686 120.400 -0.006 0.000 2.107 296 D HA -0.025 4.644 4.640 0.047 0.000 0.204 296 D C -0.280 175.989 176.300 -0.051 0.000 0.978 296 D CA 1.294 55.266 54.000 -0.046 0.000 0.852 296 D CB 0.391 41.140 40.800 -0.085 0.000 1.008 296 D HN 0.024 nan 8.370 nan 0.000 0.458 297 K N 0.047 120.418 120.400 -0.048 0.000 2.507 297 K HA 0.392 4.741 4.320 0.047 0.000 0.251 297 K C -2.679 173.922 176.600 0.002 0.000 0.943 297 K CA -1.937 54.328 56.287 -0.037 0.000 0.794 297 K CB 2.588 35.037 32.500 -0.085 0.000 1.188 297 K HN -0.080 nan 8.250 nan 0.000 0.428 298 P HA -0.051 nan 4.420 nan 0.000 0.260 298 P C 0.117 177.439 177.300 0.036 0.000 1.172 298 P CA 0.320 63.456 63.100 0.061 0.000 0.760 298 P CB 0.470 32.226 31.700 0.092 0.000 0.773 299 L N 2.255 123.514 121.223 0.060 0.000 2.509 299 L HA 0.152 4.520 4.340 0.047 0.000 0.222 299 L C 1.658 178.549 176.870 0.035 0.000 1.123 299 L CA 0.942 55.813 54.840 0.051 0.000 0.856 299 L CB -0.696 41.418 42.059 0.090 0.000 0.985 299 L HN 0.748 nan 8.230 nan 0.000 0.456 300 G N 0.212 109.037 108.800 0.042 0.000 2.554 300 G HA2 -0.263 3.726 3.960 0.047 0.000 0.253 300 G HA3 -0.263 3.726 3.960 0.047 0.000 0.253 300 G C 0.007 174.958 174.900 0.085 0.000 1.172 300 G CA -0.198 44.913 45.100 0.019 0.000 0.950 300 G HN 0.472 nan 8.290 nan 0.000 0.557 301 A N -0.189 122.676 122.820 0.075 0.000 2.279 301 A HA 0.890 5.239 4.320 0.047 0.000 0.303 301 A C 0.561 178.202 177.584 0.095 0.000 1.108 301 A CA 0.589 52.676 52.037 0.083 0.000 0.830 301 A CB 1.083 20.128 19.000 0.075 0.000 1.106 301 A HN 2.319 nan 8.150 nan 0.000 0.493 302 V N -2.266 117.719 119.914 0.118 0.000 2.960 302 V HA 0.793 4.942 4.120 0.047 0.000 0.315 302 V C 0.823 177.016 176.094 0.166 0.000 1.087 302 V CA -0.096 62.289 62.300 0.141 0.000 0.982 302 V CB 1.127 33.071 31.823 0.202 0.000 1.039 302 V HN 1.395 nan 8.190 nan 0.000 0.437 303 A N 1.842 124.714 122.820 0.087 0.000 2.016 303 A HA 0.226 4.574 4.320 0.047 0.000 0.217 303 A C 1.075 178.650 177.584 -0.014 0.000 1.162 303 A CA 0.780 52.830 52.037 0.022 0.000 0.662 303 A CB -0.445 18.446 19.000 -0.182 0.000 0.812 303 A HN 1.021 nan 8.150 nan 0.000 0.450 304 L N 0.853 122.078 121.223 0.003 0.000 2.369 304 L HA 0.182 4.551 4.340 0.047 0.000 0.279 304 L C 1.071 177.906 176.870 -0.059 0.000 1.108 304 L CA 0.134 54.932 54.840 -0.070 0.000 0.852 304 L CB 0.364 42.432 42.059 0.015 0.000 1.169 304 L HN 0.265 nan 8.230 nan 0.000 0.452 305 K N 1.695 121.907 120.400 -0.313 0.000 2.020 305 K HA -0.219 4.130 4.320 0.047 0.000 0.212 305 K C 2.039 178.613 176.600 -0.043 0.000 1.050 305 K CA 1.993 58.076 56.287 -0.339 0.000 0.929 305 K CB -0.250 31.968 32.500 -0.470 0.000 0.714 305 K HN 0.917 nan 8.250 nan 0.000 0.443 306 S N 0.498 116.184 115.700 -0.025 0.000 2.359 306 S HA -0.246 4.252 4.470 0.047 0.000 0.224 306 S C 2.108 176.786 174.600 0.129 0.000 1.035 306 S CA 1.295 59.522 58.200 0.046 0.000 1.018 306 S CB -0.759 62.465 63.200 0.040 0.000 0.876 306 S HN 0.345 nan 8.310 nan 0.000 0.448 307 Y N 2.540 122.845 120.300 0.009 0.000 2.263 307 Y HA 0.080 4.659 4.550 0.049 0.000 0.292 307 Y C 2.530 178.468 175.900 0.062 0.000 1.130 307 Y CA 1.382 59.501 58.100 0.032 0.000 1.179 307 Y CB -0.676 37.801 38.460 0.028 0.000 0.998 307 Y HN 0.388 nan 8.280 nan 0.000 0.532 308 E N 0.747 120.987 120.200 0.065 0.000 2.110 308 E HA -0.210 4.169 4.350 0.047 0.000 0.193 308 E C 1.799 178.400 176.600 0.002 0.000 0.988 308 E CA 2.008 58.434 56.400 0.043 0.000 0.804 308 E CB -0.265 29.598 29.700 0.272 0.000 0.745 308 E HN 0.616 nan 8.360 nan 0.000 0.458 309 E N 0.030 120.258 120.200 0.047 0.000 2.204 309 E HA -0.186 4.193 4.350 0.047 0.000 0.195 309 E C 2.022 178.603 176.600 -0.030 0.000 0.990 309 E CA 1.181 57.599 56.400 0.030 0.000 0.821 309 E CB -0.070 29.660 29.700 0.049 0.000 0.750 309 E HN 0.453 nan 8.360 nan 0.000 0.477 310 E N 0.528 120.675 120.200 -0.089 0.000 2.051 310 E HA -0.065 4.313 4.350 0.047 0.000 0.189 310 E C 2.153 178.635 176.600 -0.196 0.000 0.979 310 E CA 0.449 56.774 56.400 -0.125 0.000 0.803 310 E CB 0.065 29.695 29.700 -0.117 0.000 0.761 310 E HN 0.201 nan 8.360 nan 0.000 0.451 311 L N 0.744 121.766 121.223 -0.335 0.000 2.131 311 L HA -0.108 4.260 4.340 0.047 0.000 0.210 311 L C 2.446 179.246 176.870 -0.116 0.000 1.092 311 L CA 0.653 55.336 54.840 -0.262 0.000 0.759 311 L CB -0.417 41.455 42.059 -0.311 0.000 0.903 311 L HN 0.130 nan 8.230 nan 0.000 0.435 312 A N -0.048 122.722 122.820 -0.084 0.000 2.234 312 A HA -0.194 4.154 4.320 0.047 0.000 0.216 312 A C 2.160 179.715 177.584 -0.049 0.000 1.167 312 A CA 1.229 53.240 52.037 -0.044 0.000 0.698 312 A CB -0.421 18.567 19.000 -0.020 0.000 0.779 312 A HN 0.356 nan 8.150 nan 0.000 0.475 313 K N -0.062 120.303 120.400 -0.058 0.000 2.362 313 K HA -0.095 4.254 4.320 0.047 0.000 0.200 313 K C 0.107 176.668 176.600 -0.065 0.000 1.046 313 K CA 0.671 56.926 56.287 -0.053 0.000 0.952 313 K CB 0.019 32.490 32.500 -0.049 0.000 0.753 313 K HN 0.432 nan 8.250 nan 0.000 0.466 314 D N 1.067 121.424 120.400 -0.072 0.000 2.347 314 D HA 0.048 4.717 4.640 0.047 0.000 0.235 314 D C -1.654 174.582 176.300 -0.108 0.000 1.149 314 D CA -2.394 51.548 54.000 -0.097 0.000 0.850 314 D CB 1.477 42.228 40.800 -0.082 0.000 1.061 314 D HN -0.089 nan 8.370 nan 0.000 0.487 315 P HA -0.163 nan 4.420 nan 0.000 0.218 315 P C 1.009 178.223 177.300 -0.144 0.000 1.146 315 P CA 0.861 63.890 63.100 -0.118 0.000 0.813 315 P CB 0.473 32.101 31.700 -0.120 0.000 0.778 316 R N -0.424 119.918 120.500 -0.263 0.000 2.092 316 R HA 0.034 4.402 4.340 0.047 0.000 0.231 316 R C 2.620 178.878 176.300 -0.069 0.000 1.119 316 R CA 1.072 56.932 56.100 -0.400 0.000 0.970 316 R CB -0.680 28.969 30.300 -1.085 0.000 0.864 316 R HN 0.261 nan 8.270 nan 0.000 0.440 317 I N 0.591 121.174 120.570 0.021 0.000 2.406 317 I HA -0.137 4.061 4.170 0.047 0.000 0.249 317 I C 2.555 178.720 176.117 0.078 0.000 1.122 317 I CA 0.818 62.224 61.300 0.177 0.000 1.431 317 I CB -0.361 37.713 38.000 0.123 0.000 1.087 317 I HN 0.157 nan 8.210 nan 0.000 0.424 318 A N 1.025 123.852 122.820 0.011 0.000 1.902 318 A HA -0.145 4.203 4.320 0.047 0.000 0.217 318 A C 2.546 180.126 177.584 -0.006 0.000 1.181 318 A CA 1.857 53.888 52.037 -0.009 0.000 0.623 318 A CB -0.731 18.252 19.000 -0.028 0.000 0.818 318 A HN 0.413 nan 8.150 nan 0.000 0.443 319 A N -1.147 121.674 122.820 0.001 0.000 1.930 319 A HA -0.049 4.299 4.320 0.047 0.000 0.217 319 A C 2.280 179.882 177.584 0.031 0.000 1.175 319 A CA 2.180 54.220 52.037 0.004 0.000 0.627 319 A CB -1.224 17.780 19.000 0.006 0.000 0.815 319 A HN 0.418 nan 8.150 nan 0.000 0.443 320 T N -0.308 114.303 114.554 0.095 0.000 2.684 320 T HA -0.212 4.166 4.350 0.047 0.000 0.267 320 T C 1.931 176.649 174.700 0.031 0.000 1.036 320 T CA 2.080 64.241 62.100 0.102 0.000 1.148 320 T CB -0.273 68.702 68.868 0.179 0.000 0.863 320 T HN 0.460 nan 8.240 nan 0.000 0.436 321 M N 1.257 120.862 119.600 0.008 0.000 2.200 321 M HA 0.052 4.560 4.480 0.047 0.000 0.265 321 M C 2.079 178.315 176.300 -0.108 0.000 1.066 321 M CA 1.498 56.766 55.300 -0.054 0.000 1.127 321 M CB -0.435 32.110 32.600 -0.091 0.000 1.379 321 M HN 0.227 nan 8.290 nan 0.000 0.420 322 E N -0.349 119.803 120.200 -0.079 0.000 2.051 322 E HA -0.237 4.142 4.350 0.047 0.000 0.192 322 E C 1.611 178.148 176.600 -0.105 0.000 0.991 322 E CA 1.428 57.774 56.400 -0.091 0.000 0.799 322 E CB -0.094 29.568 29.700 -0.063 0.000 0.748 322 E HN 0.577 nan 8.360 nan 0.000 0.449 323 N N 0.270 118.923 118.700 -0.078 0.000 2.188 323 N HA -0.122 4.647 4.740 0.047 0.000 0.184 323 N C 1.697 177.141 175.510 -0.111 0.000 1.018 323 N CA 1.130 54.133 53.050 -0.078 0.000 0.858 323 N CB -0.256 38.203 38.487 -0.047 0.000 0.989 323 N HN 0.208 nan 8.380 nan 0.000 0.426 324 A N 1.426 124.173 122.820 -0.121 0.000 1.902 324 A HA -0.150 4.198 4.320 0.047 0.000 0.217 324 A C 2.085 179.412 177.584 -0.429 0.000 1.181 324 A CA 1.187 53.117 52.037 -0.177 0.000 0.623 324 A CB -0.527 18.426 19.000 -0.077 0.000 0.818 324 A HN 0.324 nan 8.150 nan 0.000 0.443 325 Q N -0.727 118.776 119.800 -0.494 0.000 2.291 325 Q HA -0.077 4.292 4.340 0.047 0.000 0.205 325 Q C 1.506 177.305 176.000 -0.335 0.000 0.970 325 Q CA 1.187 56.629 55.803 -0.602 0.000 0.876 325 Q CB -0.072 28.414 28.738 -0.420 0.000 0.935 325 Q HN 0.623 nan 8.270 nan 0.000 0.455 326 K N -0.170 120.095 120.400 -0.224 0.000 2.393 326 K HA 0.072 4.420 4.320 0.047 0.000 0.193 326 K C 0.932 177.455 176.600 -0.129 0.000 1.026 326 K CA 0.181 56.382 56.287 -0.143 0.000 1.064 326 K CB 0.591 33.029 32.500 -0.104 0.000 0.833 326 K HN 0.103 nan 8.250 nan 0.000 0.521 327 G N 0.665 109.372 108.800 -0.155 0.000 2.574 327 G HA2 0.210 4.199 3.960 0.047 0.000 0.248 327 G HA3 0.210 4.199 3.960 0.047 0.000 0.248 327 G C -1.047 173.805 174.900 -0.081 0.000 1.422 327 G CA -0.151 44.882 45.100 -0.112 0.000 1.051 327 G HN 0.018 nan 8.290 nan 0.000 0.560 328 E N -0.982 119.207 120.200 -0.018 0.000 2.275 328 E HA 0.391 4.769 4.350 0.047 0.000 0.270 328 E C -0.313 176.430 176.600 0.238 0.000 0.882 328 E CA -0.753 55.696 56.400 0.082 0.000 0.758 328 E CB 1.291 31.035 29.700 0.074 0.000 1.195 328 E HN 0.163 nan 8.360 nan 0.000 0.419 329 I N 3.950 124.653 120.570 0.221 0.000 2.710 329 I HA 0.012 4.210 4.170 0.047 0.000 0.286 329 I C 0.897 177.231 176.117 0.361 0.000 1.181 329 I CA 0.449 61.898 61.300 0.249 0.000 1.430 329 I CB -0.002 38.053 38.000 0.093 0.000 1.367 329 I HN 0.686 nan 8.210 nan 0.000 0.577 330 M N 7.743 127.619 119.600 0.460 0.000 2.246 330 M HA 0.131 4.640 4.480 0.047 0.000 0.350 330 M C -2.104 174.290 176.300 0.157 0.000 1.406 330 M CA -1.207 54.245 55.300 0.253 0.000 1.089 330 M CB -0.045 32.665 32.600 0.184 0.000 1.782 330 M HN 0.232 nan 8.290 nan 0.000 0.457 331 P HA 0.006 nan 4.420 nan 0.000 0.268 331 P C -0.434 176.723 177.300 -0.237 0.000 1.204 331 P CA 0.005 62.787 63.100 -0.530 0.000 0.768 331 P CB 0.318 31.365 31.700 -1.088 0.000 0.842 332 N N 3.205 121.893 118.700 -0.019 0.000 2.378 332 N HA 0.063 4.832 4.740 0.047 0.000 0.243 332 N C 0.095 175.659 175.510 0.091 0.000 1.137 332 N CA -0.216 52.883 53.050 0.083 0.000 0.862 332 N CB -0.787 37.854 38.487 0.256 0.000 1.116 332 N HN 0.357 nan 8.380 nan 0.000 0.499 333 I N -4.707 115.820 120.570 -0.072 0.000 2.676 333 I HA 0.525 4.723 4.170 0.047 0.000 0.309 333 I C -1.785 174.282 176.117 -0.085 0.000 0.990 333 I CA -2.586 58.687 61.300 -0.045 0.000 1.168 333 I CB 1.547 39.421 38.000 -0.210 0.000 1.343 333 I HN -0.335 nan 8.210 nan 0.000 0.482 334 P HA -0.141 nan 4.420 nan 0.000 0.216 334 P C 1.079 178.371 177.300 -0.013 0.000 1.150 334 P CA 1.364 64.463 63.100 -0.001 0.000 0.837 334 P CB 0.078 31.794 31.700 0.026 0.000 0.786 335 Q N -1.741 118.003 119.800 -0.093 0.000 2.291 335 Q HA -0.123 4.246 4.340 0.047 0.000 0.206 335 Q C 2.005 178.051 176.000 0.078 0.000 0.976 335 Q CA 1.064 56.850 55.803 -0.027 0.000 0.875 335 Q CB -0.945 27.696 28.738 -0.162 0.000 0.927 335 Q HN 0.187 nan 8.270 nan 0.000 0.450 336 M N -0.364 119.192 119.600 -0.073 0.000 2.279 336 M HA -0.120 4.388 4.480 0.047 0.000 0.264 336 M C 1.935 178.215 176.300 -0.034 0.000 1.062 336 M CA 1.318 56.560 55.300 -0.097 0.000 1.099 336 M CB -0.537 31.894 32.600 -0.282 0.000 1.394 336 M HN 0.178 nan 8.290 nan 0.000 0.426 337 S N -0.356 115.429 115.700 0.141 0.000 2.355 337 S HA -0.051 4.448 4.470 0.047 0.000 0.222 337 S C 2.067 176.894 174.600 0.379 0.000 1.031 337 S CA 1.365 59.758 58.200 0.322 0.000 0.993 337 S CB -0.506 62.868 63.200 0.290 0.000 0.859 337 S HN 0.623 nan 8.310 nan 0.000 0.453 338 A N 0.603 123.589 122.820 0.277 0.000 1.940 338 A HA -0.025 4.323 4.320 0.047 0.000 0.219 338 A C 1.978 179.691 177.584 0.216 0.000 1.176 338 A CA 1.663 53.851 52.037 0.252 0.000 0.631 338 A CB -1.083 18.031 19.000 0.190 0.000 0.814 338 A HN 0.705 nan 8.150 nan 0.000 0.446 339 F N -0.814 119.139 119.950 0.005 0.000 2.075 339 F HA -0.197 4.357 4.527 0.046 0.000 0.297 339 F C 2.084 177.800 175.800 -0.139 0.000 1.113 339 F CA 1.864 59.752 58.000 -0.187 0.000 1.218 339 F CB -0.535 38.198 39.000 -0.444 0.000 0.984 339 F HN 0.416 nan 8.300 nan 0.000 0.472 340 W N -0.856 120.460 121.300 0.026 0.000 2.317 340 W HA -0.287 4.400 4.660 0.046 0.000 0.318 340 W C 2.459 178.840 176.519 -0.230 0.000 1.227 340 W CA 1.310 58.554 57.345 -0.167 0.000 1.269 340 W CB -1.057 28.280 29.460 -0.204 0.000 1.155 340 W HN 0.061 nan 8.180 nan 0.000 0.484 341 Y N -0.007 120.407 120.300 0.189 0.000 2.145 341 Y HA -0.240 4.339 4.550 0.049 0.000 0.286 341 Y C 2.481 178.388 175.900 0.012 0.000 1.145 341 Y CA 1.711 59.863 58.100 0.085 0.000 1.148 341 Y CB -1.375 37.130 38.460 0.075 0.000 0.981 341 Y HN -0.047 nan 8.280 nan 0.000 0.507 342 A N -0.515 122.374 122.820 0.115 0.000 1.877 342 A HA -0.138 4.210 4.320 0.047 0.000 0.216 342 A C 2.365 179.906 177.584 -0.072 0.000 1.186 342 A CA 2.017 54.058 52.037 0.007 0.000 0.620 342 A CB -1.182 17.797 19.000 -0.035 0.000 0.822 342 A HN 0.241 nan 8.150 nan 0.000 0.443 343 V N 0.119 119.897 119.914 -0.225 0.000 2.515 343 V HA -0.208 3.940 4.120 0.047 0.000 0.250 343 V C 2.595 178.674 176.094 -0.025 0.000 1.058 343 V CA 2.040 64.210 62.300 -0.217 0.000 1.064 343 V CB -0.873 30.609 31.823 -0.568 0.000 0.675 343 V HN 0.669 nan 8.190 nan 0.000 0.461 344 R N 0.185 120.694 120.500 0.015 0.000 2.091 344 R HA -0.184 4.184 4.340 0.047 0.000 0.238 344 R C 2.288 178.623 176.300 0.058 0.000 1.136 344 R CA 2.205 58.344 56.100 0.065 0.000 0.959 344 R CB -0.463 29.867 30.300 0.051 0.000 0.856 344 R HN 0.501 nan 8.270 nan 0.000 0.437 345 T N 0.514 115.101 114.554 0.055 0.000 2.821 345 T HA -0.037 4.341 4.350 0.047 0.000 0.267 345 T C 1.765 176.484 174.700 0.032 0.000 1.046 345 T CA 1.172 63.301 62.100 0.048 0.000 1.139 345 T CB -0.191 68.708 68.868 0.052 0.000 0.871 345 T HN 0.469 nan 8.240 nan 0.000 0.454 346 A N 1.061 123.895 122.820 0.024 0.000 1.877 346 A HA -0.047 4.302 4.320 0.047 0.000 0.216 346 A C 2.568 180.171 177.584 0.032 0.000 1.186 346 A CA 1.392 53.442 52.037 0.022 0.000 0.620 346 A CB -1.032 17.978 19.000 0.016 0.000 0.822 346 A HN 0.343 nan 8.150 nan 0.000 0.443 347 V N 0.556 120.500 119.914 0.051 0.000 2.343 347 V HA -0.237 3.912 4.120 0.047 0.000 0.247 347 V C 2.455 178.569 176.094 0.033 0.000 1.051 347 V CA 1.669 64.002 62.300 0.056 0.000 1.036 347 V CB -0.690 31.193 31.823 0.099 0.000 0.654 347 V HN 0.492 nan 8.190 nan 0.000 0.451 348 I N 0.839 121.429 120.570 0.033 0.000 2.163 348 I HA -0.202 3.996 4.170 0.047 0.000 0.243 348 I C 2.323 178.446 176.117 0.010 0.000 1.085 348 I CA 1.722 63.033 61.300 0.018 0.000 1.347 348 I CB -1.506 36.507 38.000 0.023 0.000 1.044 348 I HN 0.386 nan 8.210 nan 0.000 0.408 349 N N 1.197 119.905 118.700 0.014 0.000 2.120 349 N HA -0.098 4.671 4.740 0.047 0.000 0.188 349 N C 1.894 177.406 175.510 0.003 0.000 1.024 349 N CA 1.609 54.663 53.050 0.008 0.000 0.852 349 N CB -0.360 38.134 38.487 0.011 0.000 1.003 349 N HN 0.367 nan 8.380 nan 0.000 0.424 350 A N 0.599 123.421 122.820 0.005 0.000 1.930 350 A HA 0.098 4.446 4.320 0.047 0.000 0.217 350 A C 2.269 179.848 177.584 -0.009 0.000 1.175 350 A CA 1.741 53.777 52.037 -0.001 0.000 0.627 350 A CB -0.695 18.305 19.000 0.001 0.000 0.815 350 A HN 0.307 nan 8.150 nan 0.000 0.443 351 A N 0.130 122.944 122.820 -0.010 0.000 1.968 351 A HA -0.000 4.348 4.320 0.047 0.000 0.217 351 A C 2.381 179.953 177.584 -0.021 0.000 1.169 351 A CA 1.949 53.974 52.037 -0.020 0.000 0.638 351 A CB -0.666 18.320 19.000 -0.024 0.000 0.812 351 A HN 0.928 nan 8.150 nan 0.000 0.446 352 S N -2.337 113.355 115.700 -0.014 0.000 2.528 352 S HA 0.372 4.870 4.470 0.047 0.000 0.219 352 S C 1.474 176.067 174.600 -0.013 0.000 0.985 352 S CA 1.121 59.312 58.200 -0.014 0.000 0.914 352 S CB -0.050 63.145 63.200 -0.009 0.000 0.776 352 S HN 1.843 nan 8.310 nan 0.000 0.526 353 G N 1.624 110.418 108.800 -0.011 0.000 2.175 353 G HA2 -0.276 3.712 3.960 0.047 0.000 0.244 353 G HA3 -0.276 3.712 3.960 0.047 0.000 0.244 353 G C 0.989 175.885 174.900 -0.006 0.000 0.982 353 G CA 0.279 45.373 45.100 -0.010 0.000 0.641 353 G HN 0.373 nan 8.290 nan 0.000 0.527 354 R N 0.277 120.775 120.500 -0.004 0.000 2.091 354 R HA -0.005 4.364 4.340 0.047 0.000 0.238 354 R C 0.987 177.287 176.300 0.000 0.000 1.136 354 R CA 1.815 57.915 56.100 -0.001 0.000 0.959 354 R CB -0.125 30.176 30.300 0.001 0.000 0.856 354 R HN 0.647 nan 8.270 nan 0.000 0.437 355 Q N -0.688 119.112 119.800 0.001 0.000 2.451 355 Q HA 0.215 4.583 4.340 0.047 0.000 0.281 355 Q C -0.700 175.300 176.000 0.000 0.000 1.099 355 Q CA -0.571 55.233 55.803 0.002 0.000 0.806 355 Q CB 2.489 31.230 28.738 0.005 0.000 1.419 355 Q HN 0.173 nan 8.270 nan 0.000 0.427 356 T N -2.573 111.981 114.554 0.001 0.000 2.849 356 T HA 0.195 4.573 4.350 0.047 0.000 0.284 356 T C 1.296 175.997 174.700 0.001 0.000 1.004 356 T CA -0.681 61.419 62.100 -0.000 0.000 1.021 356 T CB 0.703 69.571 68.868 0.001 0.000 1.013 356 T HN 0.310 nan 8.240 nan 0.000 0.527 357 V N 1.328 121.242 119.914 -0.000 0.000 2.287 357 V HA -0.169 3.979 4.120 0.047 0.000 0.248 357 V C 2.487 178.584 176.094 0.004 0.000 1.053 357 V CA 2.210 64.511 62.300 0.001 0.000 1.027 357 V CB -0.888 30.934 31.823 -0.001 0.000 0.646 357 V HN 0.879 nan 8.190 nan 0.000 0.447 358 D N 0.068 120.471 120.400 0.005 0.000 2.104 358 D HA -0.199 4.469 4.640 0.047 0.000 0.194 358 D C 2.240 178.544 176.300 0.007 0.000 0.994 358 D CA 1.783 55.787 54.000 0.007 0.000 0.830 358 D CB -0.280 40.524 40.800 0.007 0.000 0.959 358 D HN 0.809 nan 8.370 nan 0.000 0.452 359 E N 0.658 120.861 120.200 0.006 0.000 2.107 359 E HA -0.039 4.340 4.350 0.047 0.000 0.191 359 E C 2.060 178.664 176.600 0.007 0.000 0.982 359 E CA 1.066 57.470 56.400 0.007 0.000 0.809 359 E CB -0.189 29.515 29.700 0.006 0.000 0.756 359 E HN 0.150 nan 8.360 nan 0.000 0.459 360 A N 2.031 124.856 122.820 0.008 0.000 1.858 360 A HA -0.120 4.229 4.320 0.047 0.000 0.216 360 A C 2.331 179.921 177.584 0.010 0.000 1.190 360 A CA 1.402 53.444 52.037 0.009 0.000 0.617 360 A CB -0.780 18.226 19.000 0.011 0.000 0.827 360 A HN 0.282 nan 8.150 nan 0.000 0.443 361 L N -0.840 120.390 121.223 0.012 0.000 2.056 361 L HA -0.169 4.200 4.340 0.047 0.000 0.207 361 L C 2.654 179.528 176.870 0.008 0.000 1.078 361 L CA 1.843 56.691 54.840 0.014 0.000 0.749 361 L CB -0.429 41.639 42.059 0.015 0.000 0.901 361 L HN 0.502 nan 8.230 nan 0.000 0.433 362 K N 0.241 120.645 120.400 0.007 0.000 2.057 362 K HA -0.218 4.131 4.320 0.047 0.000 0.207 362 K C 1.633 178.238 176.600 0.008 0.000 1.049 362 K CA 1.886 58.178 56.287 0.007 0.000 0.931 362 K CB 0.028 32.533 32.500 0.008 0.000 0.714 362 K HN 0.185 nan 8.250 nan 0.000 0.440 363 D N 0.278 120.682 120.400 0.007 0.000 2.117 363 D HA -0.108 4.561 4.640 0.047 0.000 0.198 363 D C 1.779 178.082 176.300 0.005 0.000 0.982 363 D CA 1.351 55.356 54.000 0.008 0.000 0.828 363 D CB -0.240 40.566 40.800 0.009 0.000 0.967 363 D HN 0.373 nan 8.370 nan 0.000 0.464 364 A N 0.636 123.454 122.820 -0.003 0.000 1.877 364 A HA -0.249 4.100 4.320 0.047 0.000 0.216 364 A C 2.169 179.742 177.584 -0.019 0.000 1.186 364 A CA 2.031 54.055 52.037 -0.022 0.000 0.620 364 A CB -0.782 18.189 19.000 -0.049 0.000 0.822 364 A HN 0.181 nan 8.150 nan 0.000 0.443 365 Q N -0.264 119.529 119.800 -0.010 0.000 2.045 365 Q HA -0.159 4.209 4.340 0.047 0.000 0.206 365 Q C 1.989 177.998 176.000 0.014 0.000 0.991 365 Q CA 2.844 58.645 55.803 -0.003 0.000 0.851 365 Q CB -0.989 27.748 28.738 -0.002 0.000 0.911 365 Q HN 0.561 nan 8.270 nan 0.000 0.418 366 T N 0.085 114.649 114.554 0.016 0.000 2.803 366 T HA -0.160 4.219 4.350 0.047 0.000 0.269 366 T C 1.690 176.409 174.700 0.032 0.000 1.052 366 T CA 1.509 63.624 62.100 0.025 0.000 1.136 366 T CB -0.241 68.639 68.868 0.020 0.000 0.864 366 T HN 0.323 nan 8.240 nan 0.000 0.467 367 R N 0.282 120.800 120.500 0.029 0.000 2.100 367 R HA 0.175 4.543 4.340 0.047 0.000 0.220 367 R C 2.297 178.633 176.300 0.060 0.000 1.091 367 R CA 0.663 56.786 56.100 0.038 0.000 0.986 367 R CB -0.179 30.140 30.300 0.031 0.000 0.888 367 R HN 0.365 nan 8.270 nan 0.000 0.444 368 I N 0.613 121.219 120.570 0.060 0.000 2.394 368 I HA -0.183 4.015 4.170 0.047 0.000 0.251 368 I C 1.699 177.902 176.117 0.143 0.000 1.136 368 I CA 1.527 62.890 61.300 0.106 0.000 1.425 368 I CB -0.224 37.816 38.000 0.068 0.000 1.079 368 I HN 0.281 nan 8.210 nan 0.000 0.425 369 T N -2.292 112.324 114.554 0.103 0.000 3.129 369 T HA 0.132 4.510 4.350 0.047 0.000 0.251 369 T C 0.935 175.695 174.700 0.100 0.000 1.117 369 T CA -0.314 61.857 62.100 0.119 0.000 1.034 369 T CB -0.053 68.868 68.868 0.090 0.000 0.968 369 T HN -0.019 nan 8.240 nan 0.000 0.526 370 K N 0.000 120.451 120.400 0.085 0.000 2.780 370 K HA 0.000 4.348 4.320 0.047 0.000 0.191 370 K CA 0.000 56.327 56.287 0.067 0.000 0.838 370 K CB 0.000 32.533 32.500 0.055 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543