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 1get_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKHYDYIAIG GGSGGIASIN RAAMYGQKCA LIEAKELGGT CVNVGCVPKK DATA SEQUENCE VMWHAAQIRE AIHMYGPDYG FDTTINKFNW ETLIASRTAY IDRIHTSYEN DATA SEQUENCE VLGKNNVDVI KGFARFVDAK TLEVNGETIT ADHILIATGG RPSHPDIPGV DATA SEQUENCE EYGIDSDGFF ALPALPERVA VVGAGYIAVE LAGVINGLGA KTHLFVRKHA DATA SEQUENCE PLRSFDPMIS ETLVEVMNAE GPQLHTNAIP KAVVKNTDGS LTLELEDGRS DATA SEQUENCE ETVDCLIWAI GREPANDNIN LEAAGVKTNE KGYIVVDKYQ NTNIEGIYAV DATA SEQUENCE GDNTGAVELT PVAVAAGRRL SERLFNNKPD EHLDYSNIPT VVFSHPPIGT DATA SEQUENCE VGLTEPQARE QYGDDQVKVY KSSFTAMYTA VTTHRQPCRM KLVCVGSEEK DATA SEQUENCE IVGIHGIGFG MDEMLQGFAV ALKMGATKKD FDNTVAIHPT AAEEFVTMR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.119 62.100 0.031 0.000 1.349 2 T CB 0.000 68.892 68.868 0.040 0.000 0.612 3 K N 2.437 122.841 120.400 0.006 0.000 2.249 3 K HA 0.356 4.677 4.320 0.001 0.000 0.280 3 K C -0.142 176.413 176.600 -0.075 0.000 1.033 3 K CA -0.807 55.429 56.287 -0.084 0.000 0.946 3 K CB 0.752 33.170 32.500 -0.136 0.000 1.005 3 K HN 0.598 nan 8.250 nan 0.000 0.469 4 H N 3.075 121.993 119.070 -0.254 0.000 2.469 4 H HA 0.240 4.797 4.556 0.001 0.000 0.342 4 H C -1.276 173.858 175.328 -0.323 0.000 1.115 4 H CA -0.503 55.449 56.048 -0.160 0.000 1.204 4 H CB 0.704 30.423 29.762 -0.072 0.000 1.492 4 H HN 0.486 nan 8.280 nan 0.000 0.499 5 Y N 2.081 122.096 120.300 -0.476 0.000 2.587 5 Y HA 0.120 4.671 4.550 0.002 0.000 0.337 5 Y C 1.420 177.123 175.900 -0.328 0.000 1.065 5 Y CA -0.688 57.250 58.100 -0.270 0.000 1.126 5 Y CB 1.392 39.769 38.460 -0.139 0.000 1.279 5 Y HN 0.619 nan 8.280 nan 0.000 0.489 6 D N -0.090 120.368 120.400 0.097 0.000 2.249 6 D HA -0.115 4.526 4.640 0.001 0.000 0.205 6 D C -0.670 175.830 176.300 0.333 0.000 0.962 6 D CA 1.593 55.690 54.000 0.162 0.000 0.860 6 D CB 0.472 41.326 40.800 0.090 0.000 0.955 6 D HN 0.273 nan 8.370 nan 0.000 0.505 7 Y N 0.323 120.680 120.300 0.096 0.000 2.479 7 Y HA 0.449 5.000 4.550 0.001 0.000 0.338 7 Y C -1.763 174.159 175.900 0.037 0.000 1.055 7 Y CA -1.320 56.872 58.100 0.152 0.000 1.023 7 Y CB 1.103 39.593 38.460 0.048 0.000 1.287 7 Y HN -0.291 nan 8.280 nan 0.000 0.447 8 I N 4.642 125.120 120.570 -0.154 0.000 2.569 8 I HA 0.727 4.898 4.170 0.001 0.000 0.290 8 I C -0.812 175.039 176.117 -0.443 0.000 1.088 8 I CA -1.059 60.047 61.300 -0.324 0.000 1.047 8 I CB 2.049 39.926 38.000 -0.204 0.000 1.237 8 I HN 0.787 nan 8.210 nan 0.000 0.421 9 A N 7.124 129.674 122.820 -0.450 0.000 2.324 9 A HA 0.811 5.132 4.320 0.001 0.000 0.330 9 A C -0.681 176.747 177.584 -0.261 0.000 1.165 9 A CA -0.469 51.357 52.037 -0.351 0.000 0.813 9 A CB 0.787 19.599 19.000 -0.314 0.000 1.197 9 A HN 0.660 nan 8.150 nan 0.000 0.484 10 I N 2.110 122.551 120.570 -0.214 0.000 2.330 10 I HA 0.554 4.725 4.170 0.001 0.000 0.286 10 I C 0.593 176.601 176.117 -0.182 0.000 1.025 10 I CA 0.246 61.404 61.300 -0.236 0.000 1.197 10 I CB 1.205 39.034 38.000 -0.285 0.000 1.358 10 I HN 0.960 nan 8.210 nan 0.000 0.467 11 G N 3.497 112.194 108.800 -0.173 0.000 3.305 11 G HA2 0.054 4.014 3.960 0.001 0.000 0.649 11 G HA3 0.054 4.014 3.960 0.001 0.000 0.649 11 G C -0.070 174.756 174.900 -0.123 0.000 1.255 11 G CA -0.558 44.466 45.100 -0.128 0.000 1.137 11 G HN 0.876 nan 8.290 nan 0.000 0.535 12 G N 0.633 109.363 108.800 -0.117 0.000 3.949 12 G HA2 0.642 4.603 3.960 0.001 0.000 0.295 12 G HA3 0.642 4.603 3.960 0.001 0.000 0.295 12 G C 0.890 175.719 174.900 -0.119 0.000 1.286 12 G CA 0.902 45.924 45.100 -0.130 0.000 1.171 12 G HN 1.171 nan 8.290 nan 0.000 0.586 13 G N 0.177 108.922 108.800 -0.092 0.000 2.630 13 G HA2 0.356 4.317 3.960 0.001 0.000 0.223 13 G HA3 0.356 4.317 3.960 0.001 0.000 0.223 13 G C 1.261 176.106 174.900 -0.090 0.000 1.434 13 G CA 0.444 45.503 45.100 -0.068 0.000 1.057 13 G HN 0.179 nan 8.290 nan 0.000 0.570 14 S N -0.143 115.525 115.700 -0.053 0.000 2.348 14 S HA -0.106 4.365 4.470 0.001 0.000 0.221 14 S C 2.480 177.051 174.600 -0.049 0.000 1.033 14 S CA 1.633 59.802 58.200 -0.052 0.000 1.010 14 S CB -0.768 62.424 63.200 -0.014 0.000 0.891 14 S HN 0.754 nan 8.310 nan 0.000 0.442 15 G N 0.918 109.705 108.800 -0.022 0.000 2.408 15 G HA2 0.011 3.972 3.960 0.001 0.000 0.217 15 G HA3 0.011 3.972 3.960 0.001 0.000 0.217 15 G C 1.402 176.291 174.900 -0.019 0.000 1.150 15 G CA 0.894 45.993 45.100 -0.003 0.000 0.776 15 G HN 0.561 nan 8.290 nan 0.000 0.542 16 G N 0.899 109.668 108.800 -0.051 0.000 2.394 16 G HA2 -0.099 3.861 3.960 0.001 0.000 0.215 16 G HA3 -0.099 3.861 3.960 0.001 0.000 0.215 16 G C 1.738 176.571 174.900 -0.110 0.000 1.165 16 G CA 0.612 45.662 45.100 -0.083 0.000 0.784 16 G HN 0.418 nan 8.290 nan 0.000 0.535 17 I N 1.158 121.639 120.570 -0.149 0.000 2.353 17 I HA -0.095 4.076 4.170 0.001 0.000 0.248 17 I C 3.223 179.259 176.117 -0.134 0.000 1.119 17 I CA 0.805 61.988 61.300 -0.195 0.000 1.417 17 I CB -0.138 37.645 38.000 -0.361 0.000 1.078 17 I HN 0.254 nan 8.210 nan 0.000 0.421 18 A N -0.125 122.638 122.820 -0.095 0.000 1.855 18 A HA -0.210 4.111 4.320 0.001 0.000 0.215 18 A C 2.501 180.088 177.584 0.005 0.000 1.191 18 A CA 2.059 54.069 52.037 -0.046 0.000 0.613 18 A CB -0.812 18.171 19.000 -0.029 0.000 0.829 18 A HN 0.356 nan 8.150 nan 0.000 0.442 19 S N -0.801 114.924 115.700 0.043 0.000 2.368 19 S HA -0.137 4.334 4.470 0.001 0.000 0.225 19 S C 1.870 176.592 174.600 0.204 0.000 1.030 19 S CA 1.476 59.764 58.200 0.146 0.000 0.999 19 S CB -0.430 62.888 63.200 0.198 0.000 0.844 19 S HN 0.388 nan 8.310 nan 0.000 0.459 20 I N 2.348 122.964 120.570 0.076 0.000 2.394 20 I HA -0.065 4.106 4.170 0.001 0.000 0.251 20 I C 1.973 178.104 176.117 0.025 0.000 1.136 20 I CA 1.080 62.407 61.300 0.045 0.000 1.425 20 I CB -0.350 37.585 38.000 -0.109 0.000 1.079 20 I HN 0.275 nan 8.210 nan 0.000 0.425 21 N N 0.152 118.841 118.700 -0.018 0.000 2.216 21 N HA -0.156 4.585 4.740 0.001 0.000 0.183 21 N C 1.995 177.464 175.510 -0.068 0.000 1.017 21 N CA 0.678 53.698 53.050 -0.050 0.000 0.861 21 N CB -0.244 38.206 38.487 -0.061 0.000 0.986 21 N HN 0.165 nan 8.380 nan 0.000 0.428 22 R N 1.463 121.944 120.500 -0.031 0.000 2.115 22 R HA 0.100 4.441 4.340 0.001 0.000 0.230 22 R C 1.820 178.072 176.300 -0.079 0.000 1.111 22 R CA 1.344 57.399 56.100 -0.076 0.000 0.976 22 R CB -0.736 29.590 30.300 0.043 0.000 0.870 22 R HN 0.169 nan 8.270 nan 0.000 0.445 23 A N 0.071 122.940 122.820 0.082 0.000 1.898 23 A HA 0.049 4.370 4.320 0.001 0.000 0.216 23 A C 2.323 179.852 177.584 -0.091 0.000 1.181 23 A CA 1.499 53.574 52.037 0.063 0.000 0.620 23 A CB -0.985 18.057 19.000 0.070 0.000 0.819 23 A HN 0.415 nan 8.150 nan 0.000 0.442 24 A N -0.831 121.941 122.820 -0.081 0.000 2.019 24 A HA -0.120 4.200 4.320 0.001 0.000 0.219 24 A C 2.200 179.703 177.584 -0.134 0.000 1.164 24 A CA 1.727 53.708 52.037 -0.093 0.000 0.644 24 A CB -0.536 18.423 19.000 -0.068 0.000 0.805 24 A HN 0.540 nan 8.150 nan 0.000 0.449 25 M N -1.738 117.713 119.600 -0.249 0.000 2.159 25 M HA -0.133 4.348 4.480 0.001 0.000 0.263 25 M C 0.700 176.794 176.300 -0.342 0.000 1.063 25 M CA 1.279 56.362 55.300 -0.362 0.000 1.110 25 M CB -0.143 32.092 32.600 -0.608 0.000 1.374 25 M HN 0.550 nan 8.290 nan 0.000 0.411 26 Y N -0.194 120.094 120.300 -0.019 0.000 2.496 26 Y HA 0.299 4.850 4.550 0.001 0.000 0.313 26 Y C 1.507 177.383 175.900 -0.041 0.000 1.184 26 Y CA 0.233 58.324 58.100 -0.016 0.000 1.275 26 Y CB -0.819 37.650 38.460 0.015 0.000 1.103 26 Y HN 0.444 nan 8.280 nan 0.000 0.513 27 G N -0.999 107.825 108.800 0.041 0.000 2.199 27 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 27 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 27 G C 0.214 175.093 174.900 -0.034 0.000 0.982 27 G CA -0.379 44.729 45.100 0.014 0.000 0.632 27 G HN 0.217 nan 8.290 nan 0.000 0.529 28 Q N 0.335 120.065 119.800 -0.116 0.000 2.313 28 Q HA 0.418 4.759 4.340 0.001 0.000 0.266 28 Q C 0.346 176.305 176.000 -0.069 0.000 0.989 28 Q CA -0.014 55.678 55.803 -0.185 0.000 0.890 28 Q CB 1.409 29.844 28.738 -0.505 0.000 1.200 28 Q HN 0.385 nan 8.270 nan 0.000 0.396 29 K N 2.018 122.421 120.400 0.004 0.000 2.312 29 K HA 0.218 4.539 4.320 0.001 0.000 0.287 29 K C -1.181 175.517 176.600 0.163 0.000 1.062 29 K CA -0.023 56.316 56.287 0.088 0.000 0.934 29 K CB 0.165 32.725 32.500 0.101 0.000 1.027 29 K HN 0.620 nan 8.250 nan 0.000 0.478 30 C N 2.751 122.110 119.300 0.099 0.000 2.719 30 C HA 0.939 5.400 4.460 0.001 0.000 0.327 30 C C -0.560 174.248 174.990 -0.302 0.000 1.238 30 C CA -0.936 58.057 59.018 -0.041 0.000 1.727 30 C CB 1.340 29.048 27.740 -0.054 0.000 2.256 30 C HN 0.871 nan 8.230 nan 0.000 0.489 31 A N 0.986 123.481 122.820 -0.542 0.000 2.422 31 A HA 0.786 5.107 4.320 0.001 0.000 0.302 31 A C -1.510 175.828 177.584 -0.410 0.000 1.041 31 A CA -0.311 51.356 52.037 -0.617 0.000 0.708 31 A CB 1.072 19.436 19.000 -1.060 0.000 1.257 31 A HN 0.880 nan 8.150 nan 0.000 0.414 32 L N 2.744 123.788 121.223 -0.298 0.000 2.307 32 L HA 0.766 5.107 4.340 0.001 0.000 0.284 32 L C -1.130 175.608 176.870 -0.220 0.000 1.023 32 L CA -0.262 54.431 54.840 -0.244 0.000 0.810 32 L CB 1.011 42.957 42.059 -0.188 0.000 1.231 32 L HN 0.581 nan 8.230 nan 0.000 0.423 33 I N 4.276 124.716 120.570 -0.216 0.000 2.389 33 I HA 0.469 4.639 4.170 0.001 0.000 0.288 33 I C -0.770 175.248 176.117 -0.164 0.000 0.999 33 I CA -0.467 60.721 61.300 -0.187 0.000 1.129 33 I CB 1.806 39.679 38.000 -0.213 0.000 1.288 33 I HN 0.556 nan 8.210 nan 0.000 0.444 34 E N 4.826 124.951 120.200 -0.125 0.000 2.224 34 E HA 0.603 4.954 4.350 0.001 0.000 0.265 34 E C -0.103 176.459 176.600 -0.063 0.000 0.878 34 E CA -0.566 55.772 56.400 -0.102 0.000 0.759 34 E CB 2.012 31.654 29.700 -0.098 0.000 1.164 34 E HN 0.606 nan 8.360 nan 0.000 0.414 35 A N 4.387 127.188 122.820 -0.032 0.000 2.067 35 A HA 0.064 4.385 4.320 0.001 0.000 0.217 35 A C 0.852 178.457 177.584 0.036 0.000 1.156 35 A CA 1.228 53.293 52.037 0.046 0.000 0.683 35 A CB 0.013 19.118 19.000 0.175 0.000 0.808 35 A HN 0.588 nan 8.150 nan 0.000 0.455 36 K N -1.623 118.780 120.400 0.004 0.000 3.654 36 K HA 0.348 4.669 4.320 0.001 0.000 0.263 36 K C -0.644 175.922 176.600 -0.057 0.000 1.476 36 K CA -0.456 55.826 56.287 -0.007 0.000 1.369 36 K CB 0.312 32.820 32.500 0.013 0.000 2.428 36 K HN 0.016 nan 8.250 nan 0.000 0.520 37 E N 1.487 121.635 120.200 -0.085 0.000 2.238 37 E HA 0.334 4.685 4.350 0.001 0.000 0.267 37 E C -0.724 175.759 176.600 -0.195 0.000 0.887 37 E CA -0.515 55.765 56.400 -0.199 0.000 0.769 37 E CB 1.815 31.375 29.700 -0.234 0.000 1.187 37 E HN 0.217 nan 8.360 nan 0.000 0.416 38 L N 0.934 122.003 121.223 -0.257 0.000 2.485 38 L HA 0.185 4.526 4.340 0.001 0.000 0.275 38 L C 1.427 178.324 176.870 0.046 0.000 1.207 38 L CA 1.133 55.917 54.840 -0.094 0.000 0.855 38 L CB 0.112 42.168 42.059 -0.005 0.000 1.114 38 L HN 0.974 nan 8.230 nan 0.000 0.485 39 G N 1.334 110.169 108.800 0.058 0.000 2.213 39 G HA2 -0.073 3.888 3.960 0.001 0.000 0.226 39 G HA3 -0.073 3.888 3.960 0.001 0.000 0.226 39 G C 0.651 175.586 174.900 0.058 0.000 0.992 39 G CA -0.144 45.046 45.100 0.149 0.000 0.632 39 G HN 1.427 nan 8.290 nan 0.000 0.511 40 G N -0.825 107.984 108.800 0.014 0.000 2.575 40 G HA2 -0.080 3.880 3.960 0.001 0.000 0.267 40 G HA3 -0.080 3.880 3.960 0.001 0.000 0.267 40 G C 1.033 175.943 174.900 0.016 0.000 1.264 40 G CA 1.305 46.407 45.100 0.005 0.000 0.935 40 G HN 1.326 nan 8.290 nan 0.000 0.568 41 T N -0.328 114.236 114.554 0.016 0.000 2.746 41 T HA -0.212 4.139 4.350 0.001 0.000 0.267 41 T C 2.480 177.174 174.700 -0.010 0.000 1.039 41 T CA 2.596 64.705 62.100 0.015 0.000 1.142 41 T CB -0.755 68.132 68.868 0.032 0.000 0.866 41 T HN 1.065 nan 8.240 nan 0.000 0.444 42 C N 1.173 120.473 119.300 0.000 0.000 2.388 42 C HA -0.104 4.356 4.460 0.001 0.000 0.277 42 C C 2.743 177.712 174.990 -0.035 0.000 1.210 42 C CA 0.970 59.984 59.018 -0.008 0.000 1.743 42 C CB -1.210 26.540 27.740 0.017 0.000 2.047 42 C HN 0.390 nan 8.230 nan 0.000 0.458 43 V N 1.520 121.435 119.914 0.001 0.000 2.591 43 V HA -0.088 4.033 4.120 0.001 0.000 0.249 43 V C 2.196 178.249 176.094 -0.068 0.000 1.053 43 V CA 2.209 64.497 62.300 -0.020 0.000 1.068 43 V CB -0.621 31.267 31.823 0.109 0.000 0.689 43 V HN 0.602 nan 8.190 nan 0.000 0.462 44 N N -0.025 118.649 118.700 -0.044 0.000 2.482 44 N HA 0.043 4.784 4.740 0.001 0.000 0.179 44 N C 0.975 176.364 175.510 -0.203 0.000 1.039 44 N CA 1.433 54.447 53.050 -0.061 0.000 0.884 44 N CB 1.344 39.850 38.487 0.031 0.000 1.113 44 N HN 0.511 nan 8.380 nan 0.000 0.440 45 V N -2.984 116.789 119.914 -0.235 0.000 3.047 45 V HA 0.670 4.791 4.120 0.001 0.000 0.374 45 V C 0.441 176.334 176.094 -0.335 0.000 1.399 45 V CA -0.305 61.755 62.300 -0.400 0.000 1.251 45 V CB 0.547 32.383 31.823 0.021 0.000 1.228 45 V HN 0.146 nan 8.190 nan 0.000 0.589 46 G N -0.527 108.090 108.800 -0.305 0.000 3.433 46 G HA2 0.225 4.185 3.960 0.001 0.000 0.173 46 G HA3 0.225 4.185 3.960 0.001 0.000 0.173 46 G C 0.853 175.703 174.900 -0.082 0.000 1.196 46 G CA 0.675 45.726 45.100 -0.082 0.000 1.062 46 G HN 0.163 nan 8.290 nan 0.000 0.699 47 C N 0.137 119.413 119.300 -0.041 0.000 2.318 47 C HA -0.125 4.335 4.460 0.001 0.000 0.272 47 C C 2.946 177.885 174.990 -0.085 0.000 1.156 47 C CA 1.340 60.328 59.018 -0.050 0.000 1.783 47 C CB -1.415 26.307 27.740 -0.030 0.000 2.023 47 C HN 0.298 nan 8.230 nan 0.000 0.437 48 V N 2.561 122.421 119.914 -0.090 0.000 2.237 48 V HA -0.133 3.988 4.120 0.001 0.000 0.245 48 V C 0.105 176.174 176.094 -0.042 0.000 1.046 48 V CA 2.676 64.933 62.300 -0.071 0.000 1.007 48 V CB -2.012 29.725 31.823 -0.144 0.000 0.638 48 V HN 0.462 nan 8.190 nan 0.000 0.445 49 P HA -0.151 nan 4.420 nan 0.000 0.219 49 P C 1.592 178.997 177.300 0.175 0.000 1.150 49 P CA 1.302 64.380 63.100 -0.036 0.000 0.814 49 P CB -0.066 31.458 31.700 -0.294 0.000 0.787 50 K N 1.284 121.783 120.400 0.165 0.000 2.026 50 K HA -0.183 4.138 4.320 0.001 0.000 0.208 50 K C 2.086 178.781 176.600 0.158 0.000 1.048 50 K CA 1.745 58.229 56.287 0.328 0.000 0.929 50 K CB -0.441 32.206 32.500 0.244 0.000 0.713 50 K HN -0.115 nan 8.250 nan 0.000 0.439 51 K N 0.680 121.058 120.400 -0.036 0.000 2.097 51 K HA -0.023 4.298 4.320 0.001 0.000 0.205 51 K C 1.965 178.565 176.600 -0.001 0.000 1.050 51 K CA 1.049 57.230 56.287 -0.177 0.000 0.938 51 K CB -0.249 32.044 32.500 -0.345 0.000 0.718 51 K HN -0.005 nan 8.250 nan 0.000 0.442 52 V N 0.849 120.830 119.914 0.111 0.000 2.392 52 V HA -0.259 3.862 4.120 0.001 0.000 0.249 52 V C 2.210 178.420 176.094 0.192 0.000 1.059 52 V CA 1.585 63.992 62.300 0.178 0.000 1.051 52 V CB -0.499 31.424 31.823 0.167 0.000 0.658 52 V HN 0.343 nan 8.190 nan 0.000 0.455 53 M N -1.912 117.827 119.600 0.231 0.000 2.349 53 M HA -0.053 4.428 4.480 0.001 0.000 0.266 53 M C 1.875 178.342 176.300 0.277 0.000 1.076 53 M CA 0.949 56.407 55.300 0.263 0.000 1.126 53 M CB -1.139 31.698 32.600 0.395 0.000 1.392 53 M HN 0.627 nan 8.290 nan 0.000 0.440 54 W N 0.943 122.286 121.300 0.071 0.000 2.409 54 W HA -0.125 4.535 4.660 0.000 0.000 0.299 54 W C 2.221 178.792 176.519 0.087 0.000 1.203 54 W CA 1.728 59.114 57.345 0.069 0.000 1.298 54 W CB -0.567 28.864 29.460 -0.049 0.000 1.127 54 W HN 0.371 nan 8.180 nan 0.000 0.528 55 H N -0.818 118.321 119.070 0.114 0.000 2.353 55 H HA -0.102 4.455 4.556 0.001 0.000 0.300 55 H C 2.339 177.615 175.328 -0.086 0.000 1.090 55 H CA 1.439 57.452 56.048 -0.058 0.000 1.327 55 H CB -0.343 29.446 29.762 0.046 0.000 1.383 55 H HN 0.187 nan 8.280 nan 0.000 0.508 56 A N 1.013 123.901 122.820 0.112 0.000 1.933 56 A HA -0.142 4.179 4.320 0.001 0.000 0.218 56 A C 2.502 180.069 177.584 -0.029 0.000 1.175 56 A CA 1.378 53.437 52.037 0.035 0.000 0.628 56 A CB -0.839 18.206 19.000 0.075 0.000 0.814 56 A HN 0.485 nan 8.150 nan 0.000 0.444 57 A N -1.253 121.561 122.820 -0.011 0.000 1.930 57 A HA -0.142 4.179 4.320 0.001 0.000 0.217 57 A C 2.106 179.661 177.584 -0.049 0.000 1.175 57 A CA 1.605 53.630 52.037 -0.019 0.000 0.627 57 A CB -0.400 18.639 19.000 0.065 0.000 0.815 57 A HN 0.458 nan 8.150 nan 0.000 0.443 58 Q N 0.036 119.731 119.800 -0.174 0.000 2.050 58 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 58 Q C 2.125 178.104 176.000 -0.035 0.000 0.980 58 Q CA 1.503 57.210 55.803 -0.160 0.000 0.840 58 Q CB -0.565 27.994 28.738 -0.300 0.000 0.898 58 Q HN 0.777 nan 8.270 nan 0.000 0.424 59 I N 0.206 120.741 120.570 -0.059 0.000 2.179 59 I HA -0.290 3.881 4.170 0.001 0.000 0.242 59 I C 2.693 178.781 176.117 -0.049 0.000 1.088 59 I CA 1.243 62.511 61.300 -0.053 0.000 1.357 59 I CB -0.323 37.635 38.000 -0.070 0.000 1.051 59 I HN 0.183 nan 8.210 nan 0.000 0.409 60 R N 1.115 121.561 120.500 -0.089 0.000 2.096 60 R HA -0.187 4.154 4.340 0.001 0.000 0.235 60 R C 2.098 178.386 176.300 -0.021 0.000 1.127 60 R CA 1.585 57.619 56.100 -0.110 0.000 0.968 60 R CB -0.060 30.110 30.300 -0.217 0.000 0.861 60 R HN 0.400 nan 8.270 nan 0.000 0.440 61 E N -0.231 119.978 120.200 0.015 0.000 2.150 61 E HA -0.158 4.193 4.350 0.001 0.000 0.193 61 E C 1.872 178.528 176.600 0.093 0.000 0.985 61 E CA 1.071 57.492 56.400 0.036 0.000 0.814 61 E CB -0.037 29.747 29.700 0.139 0.000 0.752 61 E HN 0.440 nan 8.360 nan 0.000 0.466 62 A N 1.149 124.074 122.820 0.174 0.000 1.873 62 A HA -0.163 4.158 4.320 0.001 0.000 0.215 62 A C 2.172 179.808 177.584 0.086 0.000 1.186 62 A CA 1.090 53.250 52.037 0.204 0.000 0.616 62 A CB -0.555 18.504 19.000 0.098 0.000 0.823 62 A HN 0.138 nan 8.150 nan 0.000 0.442 63 I N -1.683 118.908 120.570 0.035 0.000 2.286 63 I HA -0.225 3.946 4.170 0.001 0.000 0.248 63 I C 2.528 178.690 176.117 0.076 0.000 1.115 63 I CA 1.691 63.011 61.300 0.034 0.000 1.392 63 I CB -0.369 37.639 38.000 0.014 0.000 1.065 63 I HN 0.534 nan 8.210 nan 0.000 0.418 64 H N -0.297 118.741 119.070 -0.054 0.000 2.604 64 H HA 0.140 4.697 4.556 0.002 0.000 0.273 64 H C 1.939 177.188 175.328 -0.131 0.000 0.971 64 H CA 0.554 56.557 56.048 -0.075 0.000 1.249 64 H CB 0.827 30.533 29.762 -0.094 0.000 1.449 64 H HN 0.264 nan 8.280 nan 0.000 0.512 65 M N -0.870 118.579 119.600 -0.252 0.000 2.838 65 M HA 0.008 4.489 4.480 0.001 0.000 0.251 65 M C 0.805 176.852 176.300 -0.422 0.000 1.393 65 M CA 0.549 55.521 55.300 -0.547 0.000 1.196 65 M CB 0.418 32.508 32.600 -0.849 0.000 1.276 65 M HN 0.041 nan 8.290 nan 0.000 0.541 66 Y N -0.458 119.854 120.300 0.021 0.000 2.396 66 Y HA 0.367 4.918 4.550 0.002 0.000 0.292 66 Y C 2.365 178.372 175.900 0.179 0.000 1.128 66 Y CA 0.782 58.923 58.100 0.070 0.000 1.194 66 Y CB -1.237 37.149 38.460 -0.123 0.000 1.124 66 Y HN 0.266 nan 8.280 nan 0.000 0.543 67 G N 1.713 110.670 108.800 0.261 0.000 2.624 67 G HA2 -0.294 3.667 3.960 0.001 0.000 0.221 67 G HA3 -0.294 3.667 3.960 0.001 0.000 0.221 67 G C -0.569 174.543 174.900 0.354 0.000 1.169 67 G CA 1.414 46.706 45.100 0.320 0.000 0.771 67 G HN 0.271 nan 8.290 nan 0.000 0.598 68 P HA -0.074 nan 4.420 nan 0.000 0.216 68 P C 1.201 178.558 177.300 0.094 0.000 1.154 68 P CA 1.576 64.748 63.100 0.119 0.000 0.865 68 P CB -0.010 31.718 31.700 0.047 0.000 0.789 69 D N -3.055 117.414 120.400 0.115 0.000 2.355 69 D HA -0.024 4.617 4.640 0.001 0.000 0.218 69 D C 0.879 177.144 176.300 -0.057 0.000 1.004 69 D CA 0.675 54.680 54.000 0.010 0.000 0.880 69 D CB -0.188 40.603 40.800 -0.015 0.000 0.911 69 D HN 0.315 nan 8.370 nan 0.000 0.528 70 Y N -0.039 120.267 120.300 0.009 0.000 2.485 70 Y HA 0.267 4.818 4.550 0.002 0.000 0.260 70 Y C 1.802 177.545 175.900 -0.262 0.000 1.173 70 Y CA 0.123 58.204 58.100 -0.031 0.000 1.252 70 Y CB 0.834 39.388 38.460 0.156 0.000 1.123 70 Y HN 0.031 nan 8.280 nan 0.000 0.524 71 G N -0.418 108.315 108.800 -0.111 0.000 2.176 71 G HA2 -0.296 3.665 3.960 0.001 0.000 0.253 71 G HA3 -0.296 3.665 3.960 0.001 0.000 0.253 71 G C -0.130 174.563 174.900 -0.346 0.000 0.979 71 G CA -0.382 44.566 45.100 -0.254 0.000 0.641 71 G HN 0.180 nan 8.290 nan 0.000 0.530 72 F N 1.776 121.771 119.950 0.074 0.000 2.413 72 F HA 0.490 5.018 4.527 0.001 0.000 0.359 72 F C 0.491 176.311 175.800 0.033 0.000 1.122 72 F CA -1.138 56.890 58.000 0.047 0.000 1.160 72 F CB 1.235 40.260 39.000 0.043 0.000 1.146 72 F HN 0.027 nan 8.300 nan 0.000 0.514 73 D N 3.448 123.937 120.400 0.149 0.000 2.380 73 D HA 0.201 4.842 4.640 0.001 0.000 0.230 73 D C -0.401 175.966 176.300 0.111 0.000 1.154 73 D CA -0.241 53.817 54.000 0.096 0.000 0.859 73 D CB 0.555 41.386 40.800 0.052 0.000 1.045 73 D HN 0.527 nan 8.370 nan 0.000 0.495 74 T N 0.395 115.012 114.554 0.105 0.000 2.885 74 T HA 0.630 4.981 4.350 0.001 0.000 0.285 74 T C -0.029 174.715 174.700 0.073 0.000 1.019 74 T CA -0.852 61.302 62.100 0.089 0.000 1.010 74 T CB 1.712 70.634 68.868 0.090 0.000 1.022 74 T HN 0.141 nan 8.240 nan 0.000 0.466 75 T N 2.596 117.187 114.554 0.062 0.000 2.809 75 T HA 0.470 4.821 4.350 0.001 0.000 0.284 75 T C 0.028 174.762 174.700 0.055 0.000 0.992 75 T CA -0.603 61.533 62.100 0.060 0.000 0.957 75 T CB 0.352 69.249 68.868 0.050 0.000 0.942 75 T HN 0.597 nan 8.240 nan 0.000 0.439 76 I N 4.595 125.200 120.570 0.059 0.000 2.347 76 I HA 0.139 4.310 4.170 0.001 0.000 0.294 76 I C 1.187 177.339 176.117 0.058 0.000 1.090 76 I CA -0.180 61.152 61.300 0.052 0.000 1.314 76 I CB 0.550 38.572 38.000 0.037 0.000 1.423 76 I HN 0.724 nan 8.210 nan 0.000 0.503 77 N N 4.917 123.651 118.700 0.057 0.000 2.270 77 N HA -0.073 4.668 4.740 0.001 0.000 0.181 77 N C 0.313 175.861 175.510 0.063 0.000 1.016 77 N CA 0.929 54.011 53.050 0.053 0.000 0.870 77 N CB 0.192 38.705 38.487 0.045 0.000 0.979 77 N HN 0.510 nan 8.380 nan 0.000 0.431 78 K N -0.189 120.263 120.400 0.088 0.000 2.569 78 K HA 0.139 4.460 4.320 0.001 0.000 0.259 78 K C -2.103 174.613 176.600 0.194 0.000 0.932 78 K CA -0.592 55.760 56.287 0.108 0.000 0.833 78 K CB 0.847 33.389 32.500 0.070 0.000 1.340 78 K HN -0.138 nan 8.250 nan 0.000 0.429 79 F N 4.792 124.764 119.950 0.036 0.000 2.332 79 F HA 0.425 4.954 4.527 0.002 0.000 0.368 79 F C -0.718 175.134 175.800 0.087 0.000 1.110 79 F CA -1.242 56.791 58.000 0.055 0.000 1.087 79 F CB 0.705 39.741 39.000 0.061 0.000 1.235 79 F HN 0.502 nan 8.300 nan 0.000 0.470 80 N N 7.030 125.692 118.700 -0.063 0.000 2.482 80 N HA -0.032 4.709 4.740 0.001 0.000 0.242 80 N C 1.021 176.324 175.510 -0.345 0.000 1.100 80 N CA -0.219 52.722 53.050 -0.180 0.000 0.946 80 N CB -0.017 38.446 38.487 -0.039 0.000 1.227 80 N HN 0.904 nan 8.380 nan 0.000 0.508 81 W N 3.845 124.729 121.300 -0.693 0.000 2.342 81 W HA -0.156 4.504 4.660 0.001 0.000 0.297 81 W C 1.263 177.632 176.519 -0.250 0.000 1.213 81 W CA 1.065 58.075 57.345 -0.559 0.000 1.251 81 W CB 0.266 29.455 29.460 -0.453 0.000 1.136 81 W HN 0.581 nan 8.180 nan 0.000 0.526 82 E N -0.081 120.110 120.200 -0.014 0.000 2.077 82 E HA -0.166 4.185 4.350 0.001 0.000 0.193 82 E C 1.970 178.515 176.600 -0.093 0.000 0.989 82 E CA 2.145 58.529 56.400 -0.026 0.000 0.800 82 E CB -0.457 29.250 29.700 0.012 0.000 0.746 82 E HN 0.118 nan 8.360 nan 0.000 0.452 83 T N 2.263 116.766 114.554 -0.084 0.000 2.652 83 T HA -0.190 4.161 4.350 0.001 0.000 0.267 83 T C 1.906 176.551 174.700 -0.092 0.000 1.039 83 T CA 1.412 63.473 62.100 -0.065 0.000 1.153 83 T CB -0.474 68.377 68.868 -0.029 0.000 0.863 83 T HN 0.119 nan 8.240 nan 0.000 0.428 84 L N 1.365 122.511 121.223 -0.130 0.000 2.013 84 L HA -0.109 4.232 4.340 0.001 0.000 0.212 84 L C 2.039 178.782 176.870 -0.211 0.000 1.073 84 L CA 1.735 56.488 54.840 -0.145 0.000 0.753 84 L CB -0.888 41.073 42.059 -0.165 0.000 0.890 84 L HN 0.168 nan 8.230 nan 0.000 0.432 85 I N 0.051 120.417 120.570 -0.339 0.000 2.286 85 I HA -0.196 3.975 4.170 0.001 0.000 0.248 85 I C 2.695 178.737 176.117 -0.127 0.000 1.115 85 I CA 1.380 62.516 61.300 -0.274 0.000 1.392 85 I CB -2.108 35.698 38.000 -0.323 0.000 1.065 85 I HN 0.377 nan 8.210 nan 0.000 0.418 86 A N 0.202 122.963 122.820 -0.099 0.000 1.930 86 A HA -0.145 4.175 4.320 0.001 0.000 0.217 86 A C 2.570 180.131 177.584 -0.037 0.000 1.175 86 A CA 1.970 53.976 52.037 -0.052 0.000 0.627 86 A CB -0.678 18.299 19.000 -0.039 0.000 0.815 86 A HN 0.423 nan 8.150 nan 0.000 0.443 87 S N -0.835 114.841 115.700 -0.041 0.000 2.368 87 S HA -0.121 4.350 4.470 0.001 0.000 0.224 87 S C 2.062 176.668 174.600 0.011 0.000 1.029 87 S CA 1.147 59.334 58.200 -0.021 0.000 0.988 87 S CB -0.322 62.859 63.200 -0.032 0.000 0.838 87 S HN 0.644 nan 8.310 nan 0.000 0.462 88 R N 0.902 121.404 120.500 0.002 0.000 2.083 88 R HA -0.116 4.225 4.340 0.001 0.000 0.237 88 R C 2.119 178.439 176.300 0.034 0.000 1.137 88 R CA 1.865 57.994 56.100 0.047 0.000 0.951 88 R CB -0.611 29.692 30.300 0.005 0.000 0.851 88 R HN 0.331 nan 8.270 nan 0.000 0.434 89 T N 0.432 114.980 114.554 -0.010 0.000 2.777 89 T HA -0.070 4.281 4.350 0.001 0.000 0.266 89 T C 1.775 176.451 174.700 -0.040 0.000 1.040 89 T CA 1.231 63.312 62.100 -0.032 0.000 1.141 89 T CB -0.237 68.616 68.868 -0.024 0.000 0.868 89 T HN 0.444 nan 8.240 nan 0.000 0.444 90 A N 0.562 123.376 122.820 -0.010 0.000 1.972 90 A HA -0.109 4.211 4.320 0.001 0.000 0.219 90 A C 2.094 179.687 177.584 0.015 0.000 1.169 90 A CA 1.395 53.428 52.037 -0.007 0.000 0.635 90 A CB -0.850 18.153 19.000 0.005 0.000 0.810 90 A HN 0.560 nan 8.150 nan 0.000 0.446 91 Y N 0.350 120.588 120.300 -0.104 0.000 2.184 91 Y HA -0.075 4.476 4.550 0.001 0.000 0.290 91 Y C 1.923 177.718 175.900 -0.175 0.000 1.129 91 Y CA 1.173 59.204 58.100 -0.114 0.000 1.144 91 Y CB -0.494 37.916 38.460 -0.084 0.000 0.995 91 Y HN 0.252 nan 8.280 nan 0.000 0.513 92 I N 0.211 120.598 120.570 -0.305 0.000 2.361 92 I HA -0.293 3.878 4.170 0.001 0.000 0.251 92 I C 1.797 177.514 176.117 -0.665 0.000 1.133 92 I CA 1.501 62.499 61.300 -0.503 0.000 1.413 92 I CB -0.333 37.458 38.000 -0.347 0.000 1.073 92 I HN 0.171 nan 8.210 nan 0.000 0.424 93 D N 0.568 120.717 120.400 -0.418 0.000 2.149 93 D HA -0.112 4.529 4.640 0.001 0.000 0.201 93 D C 2.310 178.462 176.300 -0.247 0.000 0.972 93 D CA 0.975 54.772 54.000 -0.339 0.000 0.835 93 D CB -0.183 40.544 40.800 -0.123 0.000 0.966 93 D HN 0.257 nan 8.370 nan 0.000 0.476 94 R N 0.207 120.591 120.500 -0.194 0.000 2.096 94 R HA -0.002 4.339 4.340 0.001 0.000 0.235 94 R C 2.480 178.649 176.300 -0.218 0.000 1.127 94 R CA 0.574 56.592 56.100 -0.137 0.000 0.968 94 R CB -0.179 30.090 30.300 -0.053 0.000 0.861 94 R HN 0.233 nan 8.270 nan 0.000 0.440 95 I N -0.110 120.237 120.570 -0.372 0.000 2.286 95 I HA -0.282 3.888 4.170 0.001 0.000 0.248 95 I C 2.024 177.879 176.117 -0.437 0.000 1.115 95 I CA 1.133 62.127 61.300 -0.509 0.000 1.392 95 I CB -0.375 37.246 38.000 -0.633 0.000 1.065 95 I HN 0.213 nan 8.210 nan 0.000 0.418 96 H N 0.378 119.306 119.070 -0.237 0.000 2.321 96 H HA -0.114 4.442 4.556 0.001 0.000 0.300 96 H C 2.448 177.737 175.328 -0.065 0.000 1.087 96 H CA 1.732 57.722 56.048 -0.096 0.000 1.319 96 H CB -0.950 28.787 29.762 -0.042 0.000 1.379 96 H HN 0.223 nan 8.280 nan 0.000 0.501 97 T N 0.428 114.995 114.554 0.021 0.000 2.803 97 T HA -0.147 4.204 4.350 0.001 0.000 0.269 97 T C 2.256 176.954 174.700 -0.003 0.000 1.052 97 T CA 1.777 63.883 62.100 0.010 0.000 1.136 97 T CB -0.214 68.644 68.868 -0.016 0.000 0.864 97 T HN 0.566 nan 8.240 nan 0.000 0.467 98 S N 0.143 115.805 115.700 -0.063 0.000 2.425 98 S HA -0.003 4.468 4.470 0.001 0.000 0.225 98 S C 1.747 176.389 174.600 0.070 0.000 1.024 98 S CA 0.162 58.341 58.200 -0.035 0.000 0.951 98 S CB -0.588 62.553 63.200 -0.098 0.000 0.796 98 S HN 0.373 nan 8.310 nan 0.000 0.498 99 Y N 2.626 122.924 120.300 -0.003 0.000 2.128 99 Y HA -0.007 4.544 4.550 0.001 0.000 0.284 99 Y C 2.567 178.461 175.900 -0.011 0.000 1.154 99 Y CA 0.852 58.947 58.100 -0.008 0.000 1.149 99 Y CB -1.042 37.418 38.460 -0.000 0.000 0.976 99 Y HN 0.426 nan 8.280 nan 0.000 0.505 100 E N -0.266 120.031 120.200 0.161 0.000 2.160 100 E HA -0.221 4.130 4.350 0.001 0.000 0.195 100 E C 2.125 178.756 176.600 0.052 0.000 0.991 100 E CA 0.927 57.372 56.400 0.076 0.000 0.810 100 E CB -0.267 29.465 29.700 0.053 0.000 0.742 100 E HN 0.475 nan 8.360 nan 0.000 0.466 101 N N 1.040 119.772 118.700 0.054 0.000 2.080 101 N HA -0.147 4.594 4.740 0.001 0.000 0.189 101 N C 1.969 177.499 175.510 0.034 0.000 1.036 101 N CA 1.431 54.502 53.050 0.034 0.000 0.846 101 N CB 0.046 38.548 38.487 0.026 0.000 1.015 101 N HN -0.005 nan 8.380 nan 0.000 0.423 102 V N 2.063 122.008 119.914 0.052 0.000 2.332 102 V HA -0.210 3.911 4.120 0.001 0.000 0.248 102 V C 2.611 178.712 176.094 0.011 0.000 1.055 102 V CA 1.284 63.605 62.300 0.035 0.000 1.038 102 V CB -0.558 31.302 31.823 0.062 0.000 0.651 102 V HN 0.296 nan 8.190 nan 0.000 0.450 103 L N 0.361 121.590 121.223 0.009 0.000 2.083 103 L HA -0.073 4.268 4.340 0.001 0.000 0.209 103 L C 2.640 179.502 176.870 -0.014 0.000 1.083 103 L CA 1.639 56.468 54.840 -0.019 0.000 0.752 103 L CB -1.131 40.910 42.059 -0.029 0.000 0.899 103 L HN 0.469 nan 8.230 nan 0.000 0.433 104 G N 0.200 108.999 108.800 -0.001 0.000 2.421 104 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 104 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 104 G C 1.671 176.570 174.900 -0.002 0.000 1.171 104 G CA 0.520 45.620 45.100 -0.000 0.000 0.775 104 G HN 0.303 nan 8.290 nan 0.000 0.543 105 K N 0.374 120.773 120.400 -0.002 0.000 2.097 105 K HA -0.041 4.280 4.320 0.001 0.000 0.206 105 K C 1.867 178.459 176.600 -0.013 0.000 1.049 105 K CA 1.039 57.322 56.287 -0.005 0.000 0.933 105 K CB -0.096 32.401 32.500 -0.005 0.000 0.717 105 K HN 0.098 nan 8.250 nan 0.000 0.442 106 N N 1.433 120.121 118.700 -0.020 0.000 2.521 106 N HA -0.041 4.700 4.740 0.001 0.000 0.188 106 N C -0.495 175.001 175.510 -0.023 0.000 1.146 106 N CA 0.346 53.378 53.050 -0.031 0.000 0.893 106 N CB -0.143 38.317 38.487 -0.044 0.000 0.975 106 N HN 0.171 nan 8.380 nan 0.000 0.451 107 N N -0.362 118.330 118.700 -0.012 0.000 2.735 107 N HA -0.165 4.576 4.740 0.001 0.000 0.248 107 N C -0.859 174.652 175.510 0.002 0.000 1.083 107 N CA 0.349 53.398 53.050 -0.000 0.000 0.703 107 N CB -1.566 36.924 38.487 0.005 0.000 1.005 107 N HN -0.004 nan 8.380 nan 0.000 0.550 108 V N 0.932 120.835 119.914 -0.019 0.000 2.498 108 V HA 0.107 4.228 4.120 0.001 0.000 0.279 108 V C 0.513 176.582 176.094 -0.042 0.000 1.048 108 V CA -0.300 61.975 62.300 -0.042 0.000 0.967 108 V CB 1.529 33.311 31.823 -0.068 0.000 0.988 108 V HN 0.053 nan 8.190 nan 0.000 0.473 109 D N 3.843 124.210 120.400 -0.055 0.000 2.339 109 D HA 0.281 4.922 4.640 0.001 0.000 0.241 109 D C -0.250 175.981 176.300 -0.115 0.000 1.183 109 D CA 0.008 53.980 54.000 -0.046 0.000 0.859 109 D CB 1.571 42.386 40.800 0.024 0.000 1.067 109 D HN 0.226 nan 8.370 nan 0.000 0.484 110 V N 4.113 123.978 119.914 -0.081 0.000 2.432 110 V HA 0.323 4.444 4.120 0.001 0.000 0.275 110 V C 0.617 176.663 176.094 -0.080 0.000 1.043 110 V CA -0.539 61.704 62.300 -0.095 0.000 0.925 110 V CB 0.815 32.597 31.823 -0.069 0.000 0.985 110 V HN 0.338 nan 8.190 nan 0.000 0.466 111 I N 4.754 125.264 120.570 -0.100 0.000 2.433 111 I HA 0.437 4.608 4.170 0.001 0.000 0.292 111 I C 0.068 176.143 176.117 -0.070 0.000 1.001 111 I CA -0.518 60.737 61.300 -0.074 0.000 1.119 111 I CB 1.734 39.682 38.000 -0.086 0.000 1.289 111 I HN 0.475 nan 8.210 nan 0.000 0.438 112 K N 5.096 125.470 120.400 -0.044 0.000 2.268 112 K HA 0.706 5.027 4.320 0.001 0.000 0.276 112 K C -0.396 176.194 176.600 -0.016 0.000 1.080 112 K CA -0.176 56.090 56.287 -0.036 0.000 0.910 112 K CB 0.873 33.357 32.500 -0.027 0.000 1.163 112 K HN 0.929 nan 8.250 nan 0.000 0.465 113 G N 2.955 111.749 108.800 -0.010 0.000 2.340 113 G HA2 0.093 4.054 3.960 0.001 0.000 0.298 113 G HA3 0.093 4.054 3.960 0.001 0.000 0.298 113 G C -2.082 172.852 174.900 0.057 0.000 1.498 113 G CA -1.043 44.077 45.100 0.034 0.000 0.847 113 G HN 0.428 nan 8.290 nan 0.000 0.594 114 F N 1.805 121.730 119.950 -0.041 0.000 2.467 114 F HA 0.618 5.146 4.527 0.001 0.000 0.362 114 F C 0.748 176.513 175.800 -0.057 0.000 1.090 114 F CA 0.381 58.355 58.000 -0.044 0.000 1.202 114 F CB 0.893 39.876 39.000 -0.028 0.000 1.113 114 F HN 0.726 nan 8.300 nan 0.000 0.541 115 A N 7.360 129.946 122.820 -0.390 0.000 2.295 115 A HA 0.840 5.161 4.320 0.001 0.000 0.318 115 A C -0.552 176.863 177.584 -0.283 0.000 1.134 115 A CA -0.724 51.151 52.037 -0.271 0.000 0.827 115 A CB 0.868 19.670 19.000 -0.331 0.000 1.136 115 A HN 0.869 nan 8.150 nan 0.000 0.493 116 R N 0.312 120.736 120.500 -0.128 0.000 2.673 116 R HA 0.405 4.745 4.340 0.001 0.000 0.281 116 R C -1.717 174.565 176.300 -0.029 0.000 0.991 116 R CA -0.558 55.529 56.100 -0.022 0.000 0.896 116 R CB 1.670 32.048 30.300 0.130 0.000 1.201 116 R HN 0.616 nan 8.270 nan 0.000 0.457 117 F N 1.149 121.102 119.950 0.004 0.000 2.484 117 F HA 0.027 4.555 4.527 0.001 0.000 0.360 117 F C 1.486 177.296 175.800 0.016 0.000 1.101 117 F CA 0.091 58.094 58.000 0.004 0.000 1.251 117 F CB 0.948 39.948 39.000 -0.000 0.000 1.132 117 F HN 0.253 nan 8.300 nan 0.000 0.570 118 V N 1.180 121.238 119.914 0.240 0.000 2.672 118 V HA 0.013 4.133 4.120 0.001 0.000 0.242 118 V C -0.074 176.097 176.094 0.129 0.000 1.059 118 V CA 1.356 63.743 62.300 0.144 0.000 1.081 118 V CB -0.227 31.656 31.823 0.101 0.000 0.752 118 V HN 0.892 nan 8.190 nan 0.000 0.472 119 D N -2.702 117.788 120.400 0.150 0.000 2.825 119 D HA 0.471 5.112 4.640 0.001 0.000 0.327 119 D C 0.853 177.187 176.300 0.057 0.000 1.277 119 D CA 0.079 54.117 54.000 0.065 0.000 0.950 119 D CB 0.852 41.678 40.800 0.045 0.000 1.438 119 D HN -0.019 nan 8.370 nan 0.000 0.526 120 A N -0.753 122.049 122.820 -0.029 0.000 2.032 120 A HA -0.143 4.178 4.320 0.001 0.000 0.221 120 A C 1.481 179.115 177.584 0.083 0.000 1.165 120 A CA 1.340 53.344 52.037 -0.055 0.000 0.645 120 A CB -0.509 18.451 19.000 -0.066 0.000 0.807 120 A HN 0.347 nan 8.150 nan 0.000 0.453 121 K N -0.496 119.971 120.400 0.113 0.000 2.438 121 K HA 0.168 4.489 4.320 0.001 0.000 0.205 121 K C -0.669 176.029 176.600 0.164 0.000 1.033 121 K CA 0.258 56.629 56.287 0.140 0.000 1.089 121 K CB 0.790 33.352 32.500 0.103 0.000 0.857 121 K HN 0.364 nan 8.250 nan 0.000 0.522 122 T N 1.247 115.916 114.554 0.193 0.000 2.893 122 T HA 0.601 4.952 4.350 0.001 0.000 0.293 122 T C -0.453 174.326 174.700 0.131 0.000 1.027 122 T CA -0.543 61.642 62.100 0.143 0.000 0.988 122 T CB 1.999 70.934 68.868 0.111 0.000 1.043 122 T HN -0.071 nan 8.240 nan 0.000 0.461 123 L N 1.767 123.015 121.223 0.041 0.000 2.388 123 L HA 0.638 4.979 4.340 0.001 0.000 0.264 123 L C -0.328 176.532 176.870 -0.017 0.000 0.998 123 L CA -0.956 53.854 54.840 -0.051 0.000 0.817 123 L CB 2.213 44.159 42.059 -0.188 0.000 1.338 123 L HN 0.508 nan 8.230 nan 0.000 0.414 124 E N 2.431 122.620 120.200 -0.017 0.000 2.183 124 E HA 0.631 4.981 4.350 0.001 0.000 0.271 124 E C -1.912 174.683 176.600 -0.010 0.000 0.919 124 E CA -0.556 55.848 56.400 0.007 0.000 0.781 124 E CB 2.293 32.013 29.700 0.034 0.000 1.140 124 E HN 0.348 nan 8.360 nan 0.000 0.402 125 V N 4.002 123.914 119.914 -0.002 0.000 2.668 125 V HA 0.255 4.376 4.120 0.001 0.000 0.304 125 V C -0.192 175.911 176.094 0.015 0.000 1.071 125 V CA -1.186 61.112 62.300 -0.003 0.000 0.894 125 V CB 1.570 33.372 31.823 -0.034 0.000 1.008 125 V HN 0.802 nan 8.190 nan 0.000 0.425 126 N N 3.344 122.062 118.700 0.030 0.000 2.716 126 N HA -0.229 4.512 4.740 0.001 0.000 0.250 126 N C 1.314 176.838 175.510 0.023 0.000 1.033 126 N CA 1.891 54.957 53.050 0.026 0.000 0.727 126 N CB -1.049 37.449 38.487 0.019 0.000 0.950 126 N HN 1.775 nan 8.380 nan 0.000 0.541 127 G N -1.334 107.481 108.800 0.026 0.000 2.284 127 G HA2 -0.357 3.604 3.960 0.001 0.000 0.261 127 G HA3 -0.357 3.604 3.960 0.001 0.000 0.261 127 G C -0.035 174.880 174.900 0.024 0.000 0.997 127 G CA 0.811 45.925 45.100 0.024 0.000 0.621 127 G HN 0.569 nan 8.290 nan 0.000 0.534 128 E N 0.681 120.895 120.200 0.024 0.000 2.283 128 E HA 0.519 4.870 4.350 0.001 0.000 0.271 128 E C -0.439 176.179 176.600 0.030 0.000 1.031 128 E CA -0.171 56.246 56.400 0.028 0.000 0.868 128 E CB 1.025 30.744 29.700 0.031 0.000 1.094 128 E HN 0.113 nan 8.360 nan 0.000 0.401 129 T N 3.076 117.652 114.554 0.037 0.000 2.767 129 T HA 0.485 4.836 4.350 0.001 0.000 0.284 129 T C -0.000 174.736 174.700 0.060 0.000 0.973 129 T CA -0.508 61.618 62.100 0.044 0.000 0.996 129 T CB 0.148 69.042 68.868 0.043 0.000 0.927 129 T HN 0.332 nan 8.240 nan 0.000 0.456 130 I N -0.044 120.567 120.570 0.069 0.000 2.730 130 I HA 0.832 5.003 4.170 0.001 0.000 0.298 130 I C -0.411 175.777 176.117 0.118 0.000 1.089 130 I CA -0.844 60.526 61.300 0.118 0.000 1.041 130 I CB 2.580 40.675 38.000 0.159 0.000 1.235 130 I HN 0.436 nan 8.210 nan 0.000 0.423 131 T N 2.750 117.397 114.554 0.155 0.000 2.906 131 T HA 0.902 5.253 4.350 0.001 0.000 0.295 131 T C -1.110 173.651 174.700 0.103 0.000 1.075 131 T CA -0.326 61.872 62.100 0.164 0.000 1.005 131 T CB 1.795 70.791 68.868 0.214 0.000 1.136 131 T HN 1.125 nan 8.240 nan 0.000 0.498 132 A N 1.936 124.804 122.820 0.079 0.000 2.612 132 A HA 0.603 4.924 4.320 0.001 0.000 0.293 132 A C 0.150 177.789 177.584 0.091 0.000 1.075 132 A CA -0.549 51.450 52.037 -0.064 0.000 0.680 132 A CB 1.044 20.087 19.000 0.071 0.000 1.279 132 A HN 0.765 nan 8.150 nan 0.000 0.411 133 D N 0.208 120.666 120.400 0.096 0.000 2.234 133 D HA 0.040 4.681 4.640 0.001 0.000 0.205 133 D C -0.207 176.006 176.300 -0.146 0.000 0.962 133 D CA 1.372 55.386 54.000 0.023 0.000 0.855 133 D CB 0.092 40.912 40.800 0.032 0.000 0.951 133 D HN 0.563 nan 8.370 nan 0.000 0.500 134 H N -0.492 118.789 119.070 0.351 0.000 2.717 134 H HA 0.504 5.061 4.556 0.001 0.000 0.366 134 H C -0.303 175.325 175.328 0.499 0.000 1.132 134 H CA -0.469 55.870 56.048 0.485 0.000 1.180 134 H CB 2.410 32.575 29.762 0.671 0.000 1.678 134 H HN -0.151 nan 8.280 nan 0.000 0.537 135 I N 3.330 124.166 120.570 0.443 0.000 2.533 135 I HA 0.094 4.265 4.170 0.001 0.000 0.290 135 I C -0.873 175.432 176.117 0.314 0.000 1.056 135 I CA -0.843 60.629 61.300 0.286 0.000 1.057 135 I CB 2.651 40.764 38.000 0.188 0.000 1.240 135 I HN 0.147 nan 8.210 nan 0.000 0.423 136 L N 7.862 129.209 121.223 0.207 0.000 2.282 136 L HA 0.566 4.907 4.340 0.001 0.000 0.288 136 L C -0.755 176.161 176.870 0.076 0.000 1.033 136 L CA 0.012 54.983 54.840 0.219 0.000 0.807 136 L CB 1.104 43.228 42.059 0.110 0.000 1.209 136 L HN 0.388 nan 8.230 nan 0.000 0.423 137 I N 5.853 126.489 120.570 0.110 0.000 2.330 137 I HA 0.457 4.628 4.170 0.001 0.000 0.286 137 I C 0.145 176.292 176.117 0.049 0.000 1.025 137 I CA -0.171 61.163 61.300 0.056 0.000 1.197 137 I CB 1.348 39.423 38.000 0.126 0.000 1.358 137 I HN 0.781 nan 8.210 nan 0.000 0.467 138 A N 3.797 126.616 122.820 -0.000 0.000 3.218 138 A HA 0.326 4.647 4.320 0.001 0.000 0.321 138 A C 1.030 178.607 177.584 -0.012 0.000 1.012 138 A CA -0.386 51.657 52.037 0.009 0.000 0.948 138 A CB -0.395 18.600 19.000 -0.009 0.000 1.050 138 A HN 0.732 nan 8.150 nan 0.000 0.492 139 T N -2.840 111.715 114.554 0.001 0.000 3.081 139 T HA 0.434 4.785 4.350 0.001 0.000 0.255 139 T C 1.346 176.062 174.700 0.026 0.000 1.113 139 T CA 1.021 63.114 62.100 -0.011 0.000 1.082 139 T CB -0.168 68.690 68.868 -0.016 0.000 0.939 139 T HN 2.020 nan 8.240 nan 0.000 0.506 140 G N 0.416 109.245 108.800 0.048 0.000 2.525 140 G HA2 0.271 4.232 3.960 0.001 0.000 0.248 140 G HA3 0.271 4.232 3.960 0.001 0.000 0.248 140 G C 0.038 174.991 174.900 0.088 0.000 1.238 140 G CA -0.334 44.804 45.100 0.063 0.000 0.926 140 G HN 1.285 nan 8.290 nan 0.000 0.574 141 G N -1.140 107.711 108.800 0.085 0.000 2.921 141 G HA2 1.006 4.967 3.960 0.001 0.000 0.291 141 G HA3 1.006 4.967 3.960 0.001 0.000 0.291 141 G C -0.628 174.322 174.900 0.084 0.000 1.370 141 G CA 0.356 45.512 45.100 0.094 0.000 0.847 141 G HN 1.692 nan 8.290 nan 0.000 0.532 142 R N -1.453 119.095 120.500 0.080 0.000 2.716 142 R HA 0.560 4.901 4.340 0.001 0.000 0.271 142 R C -3.309 173.031 176.300 0.065 0.000 1.028 142 R CA -1.622 54.529 56.100 0.085 0.000 0.883 142 R CB 1.314 31.671 30.300 0.096 0.000 1.250 142 R HN 0.312 nan 8.270 nan 0.000 0.465 143 P HA 0.111 nan 4.420 nan 0.000 0.268 143 P C -0.707 176.497 177.300 -0.160 0.000 1.204 143 P CA -0.026 63.045 63.100 -0.048 0.000 0.768 143 P CB 1.006 32.674 31.700 -0.053 0.000 0.842 144 S N 1.801 117.391 115.700 -0.183 0.000 2.610 144 S HA 0.373 4.844 4.470 0.001 0.000 0.273 144 S C -0.369 173.984 174.600 -0.412 0.000 1.274 144 S CA -0.279 57.823 58.200 -0.163 0.000 1.023 144 S CB 0.014 63.174 63.200 -0.067 0.000 0.962 144 S HN 0.474 nan 8.310 nan 0.000 0.523 145 H N 0.727 119.742 119.070 -0.092 0.000 2.806 145 H HA 0.455 5.012 4.556 0.002 0.000 0.367 145 H C -2.338 172.780 175.328 -0.350 0.000 1.136 145 H CA -1.346 54.555 56.048 -0.244 0.000 1.178 145 H CB 0.910 30.546 29.762 -0.211 0.000 1.718 145 H HN 0.390 nan 8.280 nan 0.000 0.540 146 P HA 0.049 nan 4.420 nan 0.000 0.274 146 P C -0.470 176.653 177.300 -0.295 0.000 1.246 146 P CA -0.275 62.585 63.100 -0.399 0.000 0.795 146 P CB 1.136 32.489 31.700 -0.578 0.000 1.006 147 D N 0.861 121.145 120.400 -0.193 0.000 2.485 147 D HA 0.424 5.065 4.640 0.001 0.000 0.256 147 D C -0.377 175.851 176.300 -0.120 0.000 1.141 147 D CA -0.435 53.484 54.000 -0.135 0.000 0.942 147 D CB -1.012 39.733 40.800 -0.090 0.000 1.003 147 D HN 0.353 nan 8.370 nan 0.000 0.507 148 I N -1.435 119.054 120.570 -0.134 0.000 3.006 148 I HA 0.642 4.813 4.170 0.001 0.000 0.306 148 I C -2.739 173.351 176.117 -0.045 0.000 1.250 148 I CA -2.824 58.427 61.300 -0.082 0.000 0.996 148 I CB 2.085 40.036 38.000 -0.082 0.000 1.261 148 I HN -0.160 nan 8.210 nan 0.000 0.442 149 P HA 0.291 nan 4.420 nan 0.000 0.271 149 P C 0.653 178.005 177.300 0.086 0.000 1.233 149 P CA 0.727 63.843 63.100 0.026 0.000 0.764 149 P CB 0.747 32.468 31.700 0.035 0.000 0.825 150 G N 2.059 110.907 108.800 0.081 0.000 2.179 150 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 150 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 150 G C 0.941 175.948 174.900 0.179 0.000 0.990 150 G CA 0.033 45.258 45.100 0.209 0.000 0.646 150 G HN 0.488 nan 8.290 nan 0.000 0.517 151 V N 1.879 121.847 119.914 0.089 0.000 2.439 151 V HA -0.179 3.942 4.120 0.001 0.000 0.253 151 V C 2.668 178.874 176.094 0.187 0.000 1.074 151 V CA 3.122 65.500 62.300 0.130 0.000 1.076 151 V CB -0.019 31.696 31.823 -0.180 0.000 0.664 151 V HN 0.733 nan 8.190 nan 0.000 0.461 152 E N -1.406 118.736 120.200 -0.097 0.000 2.511 152 E HA -0.191 4.160 4.350 0.001 0.000 0.196 152 E C 1.636 178.140 176.600 -0.161 0.000 1.066 152 E CA 0.913 57.216 56.400 -0.161 0.000 0.871 152 E CB -0.573 28.957 29.700 -0.284 0.000 0.863 152 E HN 0.746 nan 8.360 nan 0.000 0.520 153 Y N 1.550 121.938 120.300 0.147 0.000 2.519 153 Y HA 0.266 4.817 4.550 0.001 0.000 0.287 153 Y C 1.768 177.717 175.900 0.081 0.000 1.128 153 Y CA 0.443 58.597 58.100 0.089 0.000 1.282 153 Y CB -0.236 38.260 38.460 0.059 0.000 1.027 153 Y HN 0.047 nan 8.280 nan 0.000 0.551 154 G N 0.584 109.557 108.800 0.287 0.000 2.476 154 G HA2 0.531 4.491 3.960 0.001 0.000 0.286 154 G HA3 0.531 4.491 3.960 0.001 0.000 0.286 154 G C -0.205 174.803 174.900 0.180 0.000 1.177 154 G CA -0.537 44.603 45.100 0.066 0.000 0.870 154 G HN 0.199 nan 8.290 nan 0.000 0.528 155 I N -1.742 118.877 120.570 0.080 0.000 3.100 155 I HA 0.815 4.986 4.170 0.001 0.000 0.312 155 I C -0.575 175.685 176.117 0.238 0.000 1.063 155 I CA -1.256 60.153 61.300 0.180 0.000 1.031 155 I CB 2.451 40.524 38.000 0.122 0.000 1.243 155 I HN 0.517 nan 8.210 nan 0.000 0.483 156 D N -0.034 120.529 120.400 0.271 0.000 2.712 156 D HA 0.285 4.926 4.640 0.001 0.000 0.252 156 D C 0.945 177.361 176.300 0.193 0.000 1.123 156 D CA -0.021 54.120 54.000 0.235 0.000 1.109 156 D CB 0.472 41.415 40.800 0.237 0.000 1.313 156 D HN 0.581 nan 8.370 nan 0.000 0.629 157 S N -0.787 115.018 115.700 0.176 0.000 2.382 157 S HA -0.209 4.262 4.470 0.001 0.000 0.228 157 S C 1.106 175.909 174.600 0.339 0.000 1.027 157 S CA 1.356 59.680 58.200 0.207 0.000 0.991 157 S CB -0.705 62.629 63.200 0.222 0.000 0.823 157 S HN 0.423 nan 8.310 nan 0.000 0.469 158 D N 2.208 122.804 120.400 0.327 0.000 2.149 158 D HA 0.015 4.655 4.640 0.001 0.000 0.198 158 D C 2.162 178.643 176.300 0.302 0.000 0.990 158 D CA 1.401 55.616 54.000 0.359 0.000 0.839 158 D CB -1.070 39.880 40.800 0.251 0.000 0.948 158 D HN 0.567 nan 8.370 nan 0.000 0.460 159 G N 0.080 109.020 108.800 0.232 0.000 2.402 159 G HA2 -0.275 3.686 3.960 0.001 0.000 0.216 159 G HA3 -0.275 3.686 3.960 0.001 0.000 0.216 159 G C 1.478 176.460 174.900 0.138 0.000 1.162 159 G CA 0.357 45.562 45.100 0.174 0.000 0.777 159 G HN 0.271 nan 8.290 nan 0.000 0.539 160 F N 1.138 121.076 119.950 -0.020 0.000 2.154 160 F HA -0.087 4.441 4.527 0.002 0.000 0.301 160 F C 1.954 177.637 175.800 -0.194 0.000 1.087 160 F CA 1.255 59.163 58.000 -0.154 0.000 1.274 160 F CB -0.231 38.567 39.000 -0.337 0.000 1.009 160 F HN 0.115 nan 8.300 nan 0.000 0.485 161 F N -0.041 119.943 119.950 0.056 0.000 2.661 161 F HA 0.161 4.689 4.527 0.001 0.000 0.298 161 F C 2.227 178.008 175.800 -0.031 0.000 1.137 161 F CA 0.697 58.669 58.000 -0.045 0.000 1.454 161 F CB -0.923 38.132 39.000 0.092 0.000 1.103 161 F HN 0.084 nan 8.300 nan 0.000 0.577 162 A N -0.488 122.409 122.820 0.128 0.000 2.348 162 A HA 0.272 4.592 4.320 0.001 0.000 0.224 162 A C 0.870 178.499 177.584 0.076 0.000 1.227 162 A CA -0.289 51.813 52.037 0.109 0.000 0.885 162 A CB -0.487 18.582 19.000 0.114 0.000 0.933 162 A HN 0.140 nan 8.150 nan 0.000 0.506 163 L N 1.377 122.615 121.223 0.025 0.000 2.678 163 L HA -0.018 4.323 4.340 0.001 0.000 0.285 163 L C -0.911 176.025 176.870 0.110 0.000 1.233 163 L CA -0.669 54.179 54.840 0.012 0.000 0.920 163 L CB 0.556 42.565 42.059 -0.083 0.000 1.176 163 L HN 0.267 nan 8.230 nan 0.000 0.495 164 P HA 0.084 nan 4.420 nan 0.000 0.245 164 P C -0.082 177.121 177.300 -0.160 0.000 1.206 164 P CA 0.525 63.649 63.100 0.039 0.000 0.781 164 P CB 0.630 32.329 31.700 -0.001 0.000 0.994 165 A N -0.510 121.964 122.820 -0.576 0.000 2.601 165 A HA 0.509 4.829 4.320 0.001 0.000 0.291 165 A C -1.837 174.938 177.584 -1.347 0.000 1.075 165 A CA -0.710 50.671 52.037 -1.094 0.000 0.671 165 A CB 0.332 19.030 19.000 -0.503 0.000 1.277 165 A HN 0.043 nan 8.150 nan 0.000 0.417 166 L N 1.918 122.303 121.223 -1.397 0.000 2.281 166 L HA 0.628 4.969 4.340 0.001 0.000 0.285 166 L C -2.207 174.420 176.870 -0.405 0.000 1.074 166 L CA -1.278 53.025 54.840 -0.895 0.000 0.817 166 L CB 0.154 41.927 42.059 -0.475 0.000 1.168 166 L HN 0.482 nan 8.230 nan 0.000 0.434 167 P HA 0.176 nan 4.420 nan 0.000 0.272 167 P C -0.013 177.240 177.300 -0.079 0.000 1.223 167 P CA -0.241 62.775 63.100 -0.140 0.000 0.784 167 P CB 0.628 32.273 31.700 -0.092 0.000 0.923 168 E N 0.563 120.730 120.200 -0.055 0.000 2.072 168 E HA -0.089 4.262 4.350 0.001 0.000 0.190 168 E C 0.014 176.614 176.600 0.001 0.000 0.982 168 E CA 1.015 57.400 56.400 -0.025 0.000 0.803 168 E CB 0.014 29.703 29.700 -0.020 0.000 0.755 168 E HN 0.337 nan 8.360 nan 0.000 0.453 169 R N 0.313 120.821 120.500 0.013 0.000 2.480 169 R HA 0.457 4.798 4.340 0.001 0.000 0.306 169 R C -1.414 174.923 176.300 0.062 0.000 0.958 169 R CA -0.367 55.770 56.100 0.062 0.000 0.861 169 R CB 2.398 32.743 30.300 0.075 0.000 1.171 169 R HN -0.154 nan 8.270 nan 0.000 0.445 170 V N 1.596 121.573 119.914 0.104 0.000 2.709 170 V HA 0.802 4.923 4.120 0.001 0.000 0.308 170 V C -0.608 175.582 176.094 0.160 0.000 1.062 170 V CA -0.940 61.409 62.300 0.081 0.000 0.901 170 V CB 2.089 33.945 31.823 0.054 0.000 1.003 170 V HN 0.891 nan 8.190 nan 0.000 0.425 171 A N 3.921 126.804 122.820 0.106 0.000 2.330 171 A HA 0.888 5.209 4.320 0.001 0.000 0.327 171 A C -0.920 176.715 177.584 0.085 0.000 1.155 171 A CA -0.539 51.609 52.037 0.186 0.000 0.803 171 A CB 1.521 20.596 19.000 0.125 0.000 1.208 171 A HN 0.685 nan 8.150 nan 0.000 0.477 172 V N 2.783 122.778 119.914 0.136 0.000 2.495 172 V HA 0.492 4.613 4.120 0.001 0.000 0.298 172 V C -0.464 175.721 176.094 0.152 0.000 1.031 172 V CA -0.501 61.833 62.300 0.056 0.000 0.871 172 V CB 1.688 33.522 31.823 0.018 0.000 0.988 172 V HN 0.656 nan 8.190 nan 0.000 0.432 173 V N 3.685 123.662 119.914 0.105 0.000 2.448 173 V HA 1.017 5.138 4.120 0.001 0.000 0.295 173 V C 0.450 176.670 176.094 0.211 0.000 1.025 173 V CA 0.404 62.833 62.300 0.215 0.000 0.859 173 V CB 1.149 33.103 31.823 0.219 0.000 0.988 173 V HN 1.263 nan 8.190 nan 0.000 0.431 174 G N 3.446 112.358 108.800 0.186 0.000 2.353 174 G HA2 0.574 4.535 3.960 0.001 0.000 0.308 174 G HA3 0.574 4.535 3.960 0.001 0.000 0.308 174 G C -0.510 174.443 174.900 0.088 0.000 1.418 174 G CA 0.196 45.377 45.100 0.136 0.000 0.966 174 G HN 1.394 nan 8.290 nan 0.000 0.638 175 A N -0.742 122.114 122.820 0.061 0.000 2.538 175 A HA 0.776 5.097 4.320 0.001 0.000 0.276 175 A C 0.848 178.430 177.584 -0.004 0.000 0.908 175 A CA 1.309 53.354 52.037 0.013 0.000 1.042 175 A CB -0.016 18.986 19.000 0.005 0.000 1.218 175 A HN 2.125 nan 8.150 nan 0.000 0.517 176 G N -1.715 107.111 108.800 0.042 0.000 2.795 176 G HA2 0.445 4.405 3.960 0.001 0.000 0.267 176 G HA3 0.445 4.405 3.960 0.001 0.000 0.267 176 G C 0.529 175.471 174.900 0.070 0.000 1.362 176 G CA -0.387 44.763 45.100 0.083 0.000 1.048 176 G HN 0.055 nan 8.290 nan 0.000 0.547 177 Y N -0.416 119.858 120.300 -0.043 0.000 2.069 177 Y HA -0.159 4.393 4.550 0.002 0.000 0.278 177 Y C 2.778 178.675 175.900 -0.005 0.000 1.175 177 Y CA 1.586 59.666 58.100 -0.034 0.000 1.134 177 Y CB -0.483 38.003 38.460 0.044 0.000 0.965 177 Y HN 0.227 nan 8.280 nan 0.000 0.498 178 I N -0.963 119.730 120.570 0.205 0.000 2.439 178 I HA -0.223 3.948 4.170 0.001 0.000 0.251 178 I C 2.442 178.588 176.117 0.048 0.000 1.139 178 I CA 0.893 62.264 61.300 0.119 0.000 1.438 178 I CB -0.431 37.633 38.000 0.106 0.000 1.085 178 I HN 0.196 nan 8.210 nan 0.000 0.427 179 A N 0.250 123.098 122.820 0.047 0.000 1.897 179 A HA -0.096 4.225 4.320 0.001 0.000 0.215 179 A C 2.402 179.978 177.584 -0.013 0.000 1.181 179 A CA 1.156 53.201 52.037 0.013 0.000 0.620 179 A CB -0.775 18.245 19.000 0.034 0.000 0.821 179 A HN 0.188 nan 8.150 nan 0.000 0.443 180 V N 0.353 120.256 119.914 -0.018 0.000 2.343 180 V HA -0.265 3.856 4.120 0.001 0.000 0.247 180 V C 2.455 178.551 176.094 0.003 0.000 1.051 180 V CA 2.314 64.591 62.300 -0.038 0.000 1.036 180 V CB -0.755 31.009 31.823 -0.099 0.000 0.654 180 V HN 0.626 nan 8.190 nan 0.000 0.451 181 E N -0.097 120.125 120.200 0.037 0.000 2.007 181 E HA -0.199 4.152 4.350 0.001 0.000 0.194 181 E C 2.310 178.929 176.600 0.031 0.000 0.999 181 E CA 1.439 57.893 56.400 0.091 0.000 0.811 181 E CB -0.260 29.514 29.700 0.123 0.000 0.762 181 E HN 0.438 nan 8.360 nan 0.000 0.450 182 L N 0.638 121.811 121.223 -0.084 0.000 2.012 182 L HA -0.238 4.103 4.340 0.001 0.000 0.210 182 L C 2.664 179.419 176.870 -0.192 0.000 1.073 182 L CA 1.260 55.935 54.840 -0.275 0.000 0.748 182 L CB -0.698 41.109 42.059 -0.420 0.000 0.891 182 L HN 0.184 nan 8.230 nan 0.000 0.431 183 A N 0.215 122.966 122.820 -0.115 0.000 1.902 183 A HA -0.133 4.188 4.320 0.001 0.000 0.217 183 A C 2.376 179.896 177.584 -0.107 0.000 1.181 183 A CA 1.813 53.795 52.037 -0.091 0.000 0.623 183 A CB -1.134 17.827 19.000 -0.066 0.000 0.818 183 A HN 0.466 nan 8.150 nan 0.000 0.443 184 G N -0.928 107.810 108.800 -0.102 0.000 2.421 184 G HA2 -0.009 3.952 3.960 0.001 0.000 0.217 184 G HA3 -0.009 3.952 3.960 0.001 0.000 0.217 184 G C 1.486 176.160 174.900 -0.378 0.000 1.143 184 G CA 1.026 45.968 45.100 -0.264 0.000 0.784 184 G HN 0.289 nan 8.290 nan 0.000 0.541 185 V N 1.049 120.920 119.914 -0.071 0.000 2.261 185 V HA -0.155 3.966 4.120 0.001 0.000 0.246 185 V C 2.779 178.891 176.094 0.029 0.000 1.047 185 V CA 1.660 63.992 62.300 0.054 0.000 1.015 185 V CB -0.333 31.590 31.823 0.167 0.000 0.642 185 V HN 0.385 nan 8.190 nan 0.000 0.446 186 I N 0.273 120.854 120.570 0.018 0.000 2.252 186 I HA -0.239 3.932 4.170 0.001 0.000 0.245 186 I C 2.351 178.468 176.117 0.000 0.000 1.102 186 I CA 1.919 63.263 61.300 0.075 0.000 1.385 186 I CB -0.454 37.581 38.000 0.059 0.000 1.064 186 I HN 0.406 nan 8.210 nan 0.000 0.414 187 N N 1.041 119.693 118.700 -0.080 0.000 2.084 187 N HA -0.151 4.590 4.740 0.001 0.000 0.190 187 N C 1.948 177.385 175.510 -0.122 0.000 1.030 187 N CA 1.802 54.784 53.050 -0.113 0.000 0.849 187 N CB -0.407 37.985 38.487 -0.158 0.000 1.012 187 N HN 0.270 nan 8.380 nan 0.000 0.423 188 G N 0.127 108.823 108.800 -0.174 0.000 2.432 188 G HA2 -0.155 3.806 3.960 0.001 0.000 0.219 188 G HA3 -0.155 3.806 3.960 0.001 0.000 0.219 188 G C 1.293 176.148 174.900 -0.075 0.000 1.135 188 G CA 0.413 45.442 45.100 -0.118 0.000 0.767 188 G HN 0.348 nan 8.290 nan 0.000 0.550 189 L N 0.224 121.427 121.223 -0.034 0.000 2.599 189 L HA 0.227 4.568 4.340 0.001 0.000 0.230 189 L C 1.985 178.824 176.870 -0.050 0.000 1.141 189 L CA 0.555 55.377 54.840 -0.030 0.000 0.877 189 L CB 0.074 42.218 42.059 0.142 0.000 1.009 189 L HN 0.426 nan 8.230 nan 0.000 0.447 190 G N -0.572 108.186 108.800 -0.071 0.000 2.179 190 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 190 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 190 G C 0.311 175.186 174.900 -0.042 0.000 0.990 190 G CA -0.089 44.955 45.100 -0.092 0.000 0.646 190 G HN 0.445 nan 8.290 nan 0.000 0.517 191 A N -0.042 122.771 122.820 -0.013 0.000 2.316 191 A HA 0.726 5.047 4.320 0.001 0.000 0.284 191 A C 0.334 177.899 177.584 -0.031 0.000 1.115 191 A CA -0.157 51.874 52.037 -0.009 0.000 0.812 191 A CB 0.464 19.473 19.000 0.014 0.000 1.064 191 A HN 0.279 nan 8.150 nan 0.000 0.489 192 K N 1.906 122.291 120.400 -0.025 0.000 2.363 192 K HA 0.365 4.686 4.320 0.001 0.000 0.289 192 K C -0.286 176.271 176.600 -0.071 0.000 1.063 192 K CA 0.656 56.907 56.287 -0.061 0.000 0.967 192 K CB 0.177 32.673 32.500 -0.008 0.000 0.987 192 K HN 0.592 nan 8.250 nan 0.000 0.473 193 T N 3.474 117.925 114.554 -0.173 0.000 2.856 193 T HA 0.417 4.768 4.350 0.001 0.000 0.283 193 T C -0.625 173.911 174.700 -0.274 0.000 1.008 193 T CA -0.808 61.221 62.100 -0.119 0.000 0.997 193 T CB 0.835 69.649 68.868 -0.090 0.000 0.992 193 T HN 0.448 nan 8.240 nan 0.000 0.454 194 H N 1.487 120.546 119.070 -0.019 0.000 2.679 194 H HA 0.507 5.064 4.556 0.002 0.000 0.360 194 H C -1.236 174.018 175.328 -0.123 0.000 1.105 194 H CA -0.817 55.189 56.048 -0.069 0.000 1.196 194 H CB 2.505 32.246 29.762 -0.036 0.000 1.636 194 H HN 0.267 nan 8.280 nan 0.000 0.531 195 L N 3.194 124.353 121.223 -0.106 0.000 2.322 195 L HA 0.432 4.773 4.340 0.001 0.000 0.281 195 L C -1.552 175.210 176.870 -0.180 0.000 1.014 195 L CA -0.420 54.375 54.840 -0.075 0.000 0.815 195 L CB 0.585 42.600 42.059 -0.072 0.000 1.247 195 L HN 0.363 nan 8.230 nan 0.000 0.421 196 F N 5.134 125.157 119.950 0.122 0.000 2.449 196 F HA 0.647 5.176 4.527 0.002 0.000 0.342 196 F C 0.036 175.886 175.800 0.083 0.000 1.127 196 F CA -0.729 57.344 58.000 0.122 0.000 0.975 196 F CB 1.950 40.992 39.000 0.071 0.000 1.146 196 F HN 0.369 nan 8.300 nan 0.000 0.444 197 V N 1.385 121.418 119.914 0.198 0.000 2.864 197 V HA 0.593 4.714 4.120 0.001 0.000 0.314 197 V C 0.603 176.773 176.094 0.126 0.000 1.073 197 V CA -0.997 61.375 62.300 0.121 0.000 0.956 197 V CB 2.118 33.957 31.823 0.026 0.000 1.023 197 V HN 0.811 nan 8.190 nan 0.000 0.435 198 R N 0.847 121.406 120.500 0.099 0.000 2.075 198 R HA 0.138 4.478 4.340 0.001 0.000 0.226 198 R C 1.128 177.477 176.300 0.082 0.000 1.114 198 R CA 1.102 57.259 56.100 0.095 0.000 0.972 198 R CB 0.082 30.430 30.300 0.081 0.000 0.869 198 R HN 0.727 nan 8.270 nan 0.000 0.437 199 K N -0.847 119.588 120.400 0.059 0.000 2.660 199 K HA 0.088 4.409 4.320 0.001 0.000 0.262 199 K C 1.550 178.193 176.600 0.071 0.000 0.981 199 K CA 0.034 56.373 56.287 0.086 0.000 1.532 199 K CB 0.053 32.624 32.500 0.118 0.000 2.490 199 K HN 0.167 nan 8.250 nan 0.000 0.886 200 H N -1.201 117.889 119.070 0.033 0.000 2.525 200 H HA 0.450 5.006 4.556 0.001 0.000 0.275 200 H C -0.269 175.066 175.328 0.012 0.000 0.984 200 H CA 0.152 56.214 56.048 0.023 0.000 1.264 200 H CB 0.541 30.313 29.762 0.017 0.000 1.432 200 H HN 0.308 nan 8.280 nan 0.000 0.549 201 A N 0.456 122.968 122.820 -0.514 0.000 2.608 201 A HA 0.472 4.793 4.320 0.001 0.000 0.292 201 A C -2.916 174.495 177.584 -0.287 0.000 1.066 201 A CA -1.566 50.266 52.037 -0.341 0.000 0.676 201 A CB 0.976 19.774 19.000 -0.337 0.000 1.277 201 A HN 0.118 nan 8.150 nan 0.000 0.413 202 P HA 0.436 nan 4.420 nan 0.000 0.276 202 P C -0.116 177.074 177.300 -0.183 0.000 1.261 202 P CA 0.026 63.035 63.100 -0.151 0.000 0.800 202 P CB 0.549 32.173 31.700 -0.127 0.000 1.066 203 L N -0.721 120.386 121.223 -0.192 0.000 3.660 203 L HA -0.201 4.139 4.340 0.001 0.000 0.440 203 L C 1.566 178.393 176.870 -0.071 0.000 1.262 203 L CA 0.799 55.481 54.840 -0.264 0.000 0.837 203 L CB -1.807 39.921 42.059 -0.552 0.000 1.689 203 L HN 0.492 nan 8.230 nan 0.000 0.890 204 R N -0.866 119.616 120.500 -0.029 0.000 2.237 204 R HA -0.058 4.283 4.340 0.001 0.000 0.219 204 R C 1.952 178.323 176.300 0.118 0.000 1.080 204 R CA 1.228 57.345 56.100 0.027 0.000 0.995 204 R CB -0.083 30.221 30.300 0.007 0.000 0.875 204 R HN 0.765 nan 8.270 nan 0.000 0.462 205 S N -0.595 115.213 115.700 0.180 0.000 2.528 205 S HA 0.080 4.551 4.470 0.001 0.000 0.219 205 S C 0.483 175.211 174.600 0.213 0.000 0.985 205 S CA -0.179 58.135 58.200 0.191 0.000 0.914 205 S CB -0.007 63.316 63.200 0.204 0.000 0.776 205 S HN -0.052 nan 8.310 nan 0.000 0.526 206 F N 3.187 123.112 119.950 -0.041 0.000 2.399 206 F HA 0.345 4.873 4.527 0.001 0.000 0.313 206 F C 1.075 176.819 175.800 -0.094 0.000 1.202 206 F CA -1.878 56.080 58.000 -0.070 0.000 1.192 206 F CB 0.103 39.048 39.000 -0.091 0.000 1.256 206 F HN 0.083 nan 8.300 nan 0.000 0.558 207 D N 1.835 122.205 120.400 -0.050 0.000 2.472 207 D HA -0.031 4.610 4.640 0.001 0.000 0.237 207 D C -1.788 174.504 176.300 -0.014 0.000 1.141 207 D CA -0.879 53.031 54.000 -0.150 0.000 0.875 207 D CB 1.409 41.952 40.800 -0.429 0.000 1.192 207 D HN 0.132 nan 8.370 nan 0.000 0.450 208 P HA -0.156 nan 4.420 nan 0.000 0.218 208 P C 1.620 178.939 177.300 0.032 0.000 1.148 208 P CA 1.063 64.183 63.100 0.034 0.000 0.822 208 P CB -0.009 31.706 31.700 0.026 0.000 0.784 209 M N -1.136 118.475 119.600 0.018 0.000 2.108 209 M HA -0.174 4.307 4.480 0.001 0.000 0.261 209 M C 1.808 178.127 176.300 0.031 0.000 1.066 209 M CA 1.985 57.301 55.300 0.027 0.000 1.107 209 M CB -0.518 32.105 32.600 0.037 0.000 1.356 209 M HN -0.134 nan 8.290 nan 0.000 0.406 210 I N 0.016 120.613 120.570 0.045 0.000 2.163 210 I HA -0.274 3.897 4.170 0.001 0.000 0.240 210 I C 2.627 178.746 176.117 0.004 0.000 1.081 210 I CA 1.669 62.996 61.300 0.045 0.000 1.353 210 I CB -0.625 37.444 38.000 0.115 0.000 1.054 210 I HN 0.462 nan 8.210 nan 0.000 0.407 211 S N 0.222 115.927 115.700 0.008 0.000 2.383 211 S HA -0.175 4.295 4.470 0.001 0.000 0.227 211 S C 1.784 176.379 174.600 -0.010 0.000 1.026 211 S CA 0.960 59.142 58.200 -0.029 0.000 0.981 211 S CB -0.495 62.696 63.200 -0.017 0.000 0.818 211 S HN 0.445 nan 8.310 nan 0.000 0.472 212 E N 1.005 121.216 120.200 0.019 0.000 2.051 212 E HA -0.109 4.241 4.350 0.001 0.000 0.192 212 E C 2.154 178.756 176.600 0.004 0.000 0.991 212 E CA 1.746 58.159 56.400 0.021 0.000 0.799 212 E CB -0.400 29.316 29.700 0.026 0.000 0.748 212 E HN 0.604 nan 8.360 nan 0.000 0.449 213 T N 1.514 116.067 114.554 -0.001 0.000 2.777 213 T HA -0.137 4.214 4.350 0.001 0.000 0.266 213 T C 1.835 176.525 174.700 -0.017 0.000 1.040 213 T CA 0.682 62.777 62.100 -0.009 0.000 1.141 213 T CB -0.212 68.647 68.868 -0.014 0.000 0.868 213 T HN 0.022 nan 8.240 nan 0.000 0.444 214 L N 1.394 122.600 121.223 -0.029 0.000 2.046 214 L HA -0.040 4.301 4.340 0.001 0.000 0.208 214 L C 2.423 179.270 176.870 -0.038 0.000 1.077 214 L CA 1.404 56.219 54.840 -0.041 0.000 0.747 214 L CB -0.689 41.326 42.059 -0.074 0.000 0.896 214 L HN 0.069 nan 8.230 nan 0.000 0.432 215 V N -0.428 119.464 119.914 -0.037 0.000 2.332 215 V HA -0.313 3.807 4.120 0.001 0.000 0.248 215 V C 2.516 178.595 176.094 -0.026 0.000 1.055 215 V CA 1.995 64.274 62.300 -0.036 0.000 1.038 215 V CB -0.618 31.191 31.823 -0.023 0.000 0.651 215 V HN 0.508 nan 8.190 nan 0.000 0.450 216 E N -0.240 119.952 120.200 -0.013 0.000 2.058 216 E HA -0.203 4.148 4.350 0.001 0.000 0.194 216 E C 2.270 178.869 176.600 -0.001 0.000 0.997 216 E CA 1.744 58.141 56.400 -0.005 0.000 0.801 216 E CB -0.205 29.495 29.700 0.000 0.000 0.746 216 E HN 0.457 nan 8.360 nan 0.000 0.450 217 V N 1.032 120.948 119.914 0.003 0.000 2.343 217 V HA -0.287 3.834 4.120 0.001 0.000 0.247 217 V C 2.317 178.413 176.094 0.003 0.000 1.051 217 V CA 1.645 63.957 62.300 0.020 0.000 1.036 217 V CB -0.370 31.472 31.823 0.031 0.000 0.654 217 V HN 0.324 nan 8.190 nan 0.000 0.451 218 M N 0.123 119.710 119.600 -0.022 0.000 2.108 218 M HA -0.198 4.282 4.480 0.001 0.000 0.261 218 M C 2.086 178.351 176.300 -0.059 0.000 1.066 218 M CA 1.913 57.183 55.300 -0.050 0.000 1.107 218 M CB -0.542 32.015 32.600 -0.071 0.000 1.356 218 M HN 0.383 nan 8.290 nan 0.000 0.406 219 N N 0.494 119.165 118.700 -0.049 0.000 2.244 219 N HA -0.063 4.678 4.740 0.001 0.000 0.183 219 N C 1.558 177.051 175.510 -0.029 0.000 1.016 219 N CA 1.587 54.607 53.050 -0.049 0.000 0.866 219 N CB -0.401 38.063 38.487 -0.038 0.000 0.980 219 N HN 0.344 nan 8.380 nan 0.000 0.430 220 A N 0.718 123.533 122.820 -0.008 0.000 1.970 220 A HA -0.039 4.282 4.320 0.001 0.000 0.216 220 A C 1.182 178.776 177.584 0.017 0.000 1.170 220 A CA 1.205 53.250 52.037 0.015 0.000 0.645 220 A CB -0.007 19.017 19.000 0.040 0.000 0.816 220 A HN 0.502 nan 8.150 nan 0.000 0.447 221 E N -1.855 118.346 120.200 0.002 0.000 2.862 221 E HA 0.437 4.788 4.350 0.001 0.000 0.204 221 E C 0.406 176.979 176.600 -0.045 0.000 0.966 221 E CA -0.108 56.286 56.400 -0.009 0.000 1.257 221 E CB -0.319 29.389 29.700 0.013 0.000 1.053 221 E HN 0.980 nan 8.360 nan 0.000 0.487 222 G N 2.722 111.481 108.800 -0.067 0.000 2.690 222 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 222 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 222 G C -2.897 171.941 174.900 -0.103 0.000 1.277 222 G CA -0.599 44.439 45.100 -0.104 0.000 0.799 222 G HN 0.047 nan 8.290 nan 0.000 0.613 223 P HA 0.168 nan 4.420 nan 0.000 0.272 223 P C -0.151 177.036 177.300 -0.188 0.000 1.230 223 P CA -0.135 62.871 63.100 -0.156 0.000 0.788 223 P CB 0.701 32.320 31.700 -0.135 0.000 0.949 224 Q N 1.006 120.649 119.800 -0.262 0.000 2.271 224 Q HA 0.172 4.513 4.340 0.001 0.000 0.273 224 Q C -0.719 175.051 176.000 -0.384 0.000 1.051 224 Q CA -0.377 55.239 55.803 -0.311 0.000 0.901 224 Q CB 0.070 28.601 28.738 -0.345 0.000 1.174 224 Q HN 0.304 nan 8.270 nan 0.000 0.385 225 L N 5.906 126.896 121.223 -0.388 0.000 2.289 225 L HA 0.304 4.644 4.340 0.001 0.000 0.285 225 L C -1.209 175.355 176.870 -0.509 0.000 1.049 225 L CA -0.049 54.583 54.840 -0.347 0.000 0.804 225 L CB 1.009 42.952 42.059 -0.192 0.000 1.195 225 L HN 0.637 nan 8.230 nan 0.000 0.428 226 H N 3.514 122.437 119.070 -0.246 0.000 2.646 226 H HA 0.379 4.936 4.556 0.002 0.000 0.328 226 H C -0.349 174.966 175.328 -0.021 0.000 0.998 226 H CA -0.497 55.466 56.048 -0.142 0.000 1.225 226 H CB 1.253 30.884 29.762 -0.217 0.000 1.457 226 H HN 0.692 nan 8.280 nan 0.000 0.505 227 T N -0.062 114.550 114.554 0.096 0.000 2.881 227 T HA 0.097 4.448 4.350 0.001 0.000 0.278 227 T C 0.713 175.491 174.700 0.130 0.000 0.982 227 T CA -0.920 61.235 62.100 0.091 0.000 0.989 227 T CB 0.740 69.644 68.868 0.060 0.000 1.058 227 T HN 0.603 nan 8.240 nan 0.000 0.529 228 N N -0.436 118.332 118.700 0.114 0.000 2.727 228 N HA -0.141 4.600 4.740 0.001 0.000 0.249 228 N C -0.428 175.158 175.510 0.127 0.000 1.048 228 N CA 0.880 53.996 53.050 0.110 0.000 0.714 228 N CB -1.578 36.966 38.487 0.095 0.000 0.959 228 N HN 1.096 nan 8.380 nan 0.000 0.544 229 A N 0.499 123.414 122.820 0.158 0.000 2.316 229 A HA 0.666 4.986 4.320 0.001 0.000 0.324 229 A C 0.306 177.967 177.584 0.129 0.000 1.375 229 A CA -0.500 51.650 52.037 0.187 0.000 0.882 229 A CB 0.418 19.634 19.000 0.361 0.000 1.152 229 A HN 0.265 nan 8.150 nan 0.000 0.512 230 I N 4.221 124.840 120.570 0.080 0.000 2.330 230 I HA 0.298 4.469 4.170 0.001 0.000 0.289 230 I C -2.270 173.866 176.117 0.032 0.000 1.001 230 I CA -2.148 59.187 61.300 0.059 0.000 1.193 230 I CB 1.996 40.024 38.000 0.047 0.000 1.345 230 I HN 0.379 nan 8.210 nan 0.000 0.461 231 P HA 0.024 nan 4.420 nan 0.000 0.264 231 P C 0.036 177.348 177.300 0.021 0.000 1.193 231 P CA -0.011 63.108 63.100 0.033 0.000 0.763 231 P CB 0.875 32.659 31.700 0.141 0.000 0.810 232 K N 2.332 122.738 120.400 0.010 0.000 2.344 232 K HA 0.423 4.744 4.320 0.001 0.000 0.200 232 K C 0.050 176.663 176.600 0.022 0.000 1.132 232 K CA 0.321 56.613 56.287 0.008 0.000 0.935 232 K CB 0.593 33.093 32.500 0.000 0.000 1.089 232 K HN 0.530 nan 8.250 nan 0.000 0.496 233 A N 0.314 123.158 122.820 0.040 0.000 2.597 233 A HA 0.481 4.802 4.320 0.001 0.000 0.292 233 A C -1.744 175.894 177.584 0.091 0.000 1.057 233 A CA -0.686 51.392 52.037 0.069 0.000 0.674 233 A CB 1.680 20.707 19.000 0.044 0.000 1.278 233 A HN -0.089 nan 8.150 nan 0.000 0.416 234 V N 1.397 121.405 119.914 0.157 0.000 2.378 234 V HA 0.471 4.592 4.120 0.001 0.000 0.288 234 V C -0.232 175.927 176.094 0.107 0.000 1.016 234 V CA -0.622 61.763 62.300 0.142 0.000 0.840 234 V CB 1.279 33.261 31.823 0.265 0.000 0.994 234 V HN 0.692 nan 8.190 nan 0.000 0.431 235 V N 5.011 124.914 119.914 -0.017 0.000 2.432 235 V HA 0.298 4.419 4.120 0.001 0.000 0.275 235 V C 0.395 176.336 176.094 -0.255 0.000 1.043 235 V CA -0.628 61.621 62.300 -0.086 0.000 0.925 235 V CB 1.424 33.209 31.823 -0.064 0.000 0.985 235 V HN 0.842 nan 8.190 nan 0.000 0.466 236 K N 4.578 124.679 120.400 -0.499 0.000 2.297 236 K HA 0.275 4.596 4.320 0.001 0.000 0.286 236 K C 0.064 176.494 176.600 -0.283 0.000 1.053 236 K CA -0.163 55.768 56.287 -0.595 0.000 0.940 236 K CB 0.400 32.319 32.500 -0.968 0.000 1.019 236 K HN 0.777 nan 8.250 nan 0.000 0.475 237 N N 1.092 119.672 118.700 -0.200 0.000 2.476 237 N HA 0.111 4.852 4.740 0.001 0.000 0.275 237 N C 0.754 176.204 175.510 -0.101 0.000 1.190 237 N CA -0.621 52.355 53.050 -0.123 0.000 0.977 237 N CB 1.127 39.557 38.487 -0.095 0.000 1.200 237 N HN 0.453 nan 8.380 nan 0.000 0.515 238 T N -0.249 114.264 114.554 -0.069 0.000 2.665 238 T HA -0.205 4.146 4.350 0.001 0.000 0.268 238 T C 1.083 175.754 174.700 -0.048 0.000 1.035 238 T CA 1.610 63.679 62.100 -0.051 0.000 1.151 238 T CB -0.385 68.461 68.868 -0.037 0.000 0.862 238 T HN 0.736 nan 8.240 nan 0.000 0.438 239 D N 0.855 121.227 120.400 -0.048 0.000 2.352 239 D HA 0.153 4.794 4.640 0.001 0.000 0.232 239 D C 1.558 177.829 176.300 -0.048 0.000 1.055 239 D CA 0.866 54.841 54.000 -0.042 0.000 0.891 239 D CB -0.561 40.217 40.800 -0.037 0.000 0.897 239 D HN 0.584 nan 8.370 nan 0.000 0.529 240 G N 0.285 109.047 108.800 -0.063 0.000 2.279 240 G HA2 -0.292 3.669 3.960 0.001 0.000 0.223 240 G HA3 -0.292 3.669 3.960 0.001 0.000 0.223 240 G C 0.494 175.345 174.900 -0.082 0.000 1.015 240 G CA 0.293 45.353 45.100 -0.066 0.000 0.621 240 G HN 0.790 nan 8.290 nan 0.000 0.506 241 S N 0.784 116.437 115.700 -0.079 0.000 2.589 241 S HA 0.691 5.162 4.470 0.001 0.000 0.265 241 S C 0.256 174.785 174.600 -0.118 0.000 1.342 241 S CA -0.165 57.986 58.200 -0.083 0.000 1.005 241 S CB 1.324 64.485 63.200 -0.066 0.000 0.909 241 S HN 0.865 nan 8.310 nan 0.000 0.555 242 L N 0.841 121.995 121.223 -0.115 0.000 2.342 242 L HA 0.539 4.879 4.340 0.001 0.000 0.271 242 L C -0.213 176.586 176.870 -0.118 0.000 1.008 242 L CA -0.720 54.037 54.840 -0.139 0.000 0.818 242 L CB 2.141 44.131 42.059 -0.115 0.000 1.296 242 L HN 0.657 nan 8.230 nan 0.000 0.427 243 T N 3.152 117.636 114.554 -0.116 0.000 2.791 243 T HA 0.402 4.753 4.350 0.001 0.000 0.288 243 T C -0.576 174.056 174.700 -0.113 0.000 0.999 243 T CA -0.354 61.681 62.100 -0.109 0.000 0.952 243 T CB 1.305 70.120 68.868 -0.089 0.000 0.938 243 T HN 0.246 nan 8.240 nan 0.000 0.444 244 L N 4.402 125.524 121.223 -0.168 0.000 2.319 244 L HA 0.446 4.786 4.340 0.001 0.000 0.280 244 L C -0.028 176.727 176.870 -0.193 0.000 1.099 244 L CA 0.237 54.951 54.840 -0.210 0.000 0.828 244 L CB 0.294 42.102 42.059 -0.419 0.000 1.150 244 L HN 0.566 nan 8.230 nan 0.000 0.442 245 E N 5.557 125.684 120.200 -0.121 0.000 2.195 245 E HA 0.518 4.869 4.350 0.001 0.000 0.271 245 E C -1.178 175.367 176.600 -0.090 0.000 0.923 245 E CA -0.764 55.581 56.400 -0.093 0.000 0.790 245 E CB 2.112 31.785 29.700 -0.046 0.000 1.155 245 E HN 0.545 nan 8.360 nan 0.000 0.402 246 L N 1.571 122.748 121.223 -0.076 0.000 2.322 246 L HA 0.289 4.630 4.340 0.001 0.000 0.269 246 L C 1.514 178.378 176.870 -0.010 0.000 1.012 246 L CA -0.587 54.224 54.840 -0.047 0.000 0.815 246 L CB 1.257 43.294 42.059 -0.037 0.000 1.295 246 L HN 0.649 nan 8.230 nan 0.000 0.438 247 E N 0.751 120.953 120.200 0.005 0.000 2.130 247 E HA -0.261 4.090 4.350 0.001 0.000 0.196 247 E C 0.754 177.365 176.600 0.017 0.000 0.998 247 E CA 1.994 58.402 56.400 0.012 0.000 0.806 247 E CB 0.159 29.870 29.700 0.020 0.000 0.738 247 E HN 0.783 nan 8.360 nan 0.000 0.459 248 D N -1.981 118.435 120.400 0.026 0.000 2.349 248 D HA 0.039 4.680 4.640 0.001 0.000 0.224 248 D C 1.145 177.460 176.300 0.024 0.000 1.029 248 D CA 0.801 54.819 54.000 0.029 0.000 0.879 248 D CB 0.522 41.348 40.800 0.042 0.000 0.906 248 D HN 0.258 nan 8.370 nan 0.000 0.528 249 G N -0.242 108.568 108.800 0.016 0.000 2.253 249 G HA2 -0.257 3.703 3.960 0.001 0.000 0.209 249 G HA3 -0.257 3.703 3.960 0.001 0.000 0.209 249 G C 0.358 175.263 174.900 0.009 0.000 0.997 249 G CA -0.355 44.751 45.100 0.010 0.000 0.640 249 G HN 0.395 nan 8.290 nan 0.000 0.496 250 R N 0.992 121.503 120.500 0.018 0.000 2.641 250 R HA 0.584 4.925 4.340 0.001 0.000 0.269 250 R C 0.446 176.734 176.300 -0.020 0.000 1.074 250 R CA 0.769 56.881 56.100 0.020 0.000 1.133 250 R CB 0.985 31.321 30.300 0.060 0.000 1.029 250 R HN 0.568 nan 8.270 nan 0.000 0.488 251 S N 0.134 115.814 115.700 -0.032 0.000 2.618 251 S HA 0.585 5.056 4.470 0.001 0.000 0.277 251 S C -1.322 173.225 174.600 -0.088 0.000 1.138 251 S CA -1.024 57.129 58.200 -0.079 0.000 0.844 251 S CB 2.523 65.686 63.200 -0.061 0.000 1.127 251 S HN 0.526 nan 8.310 nan 0.000 0.474 252 E N -0.004 120.115 120.200 -0.135 0.000 2.321 252 E HA 0.541 4.892 4.350 0.001 0.000 0.281 252 E C -1.674 174.838 176.600 -0.147 0.000 0.910 252 E CA -0.198 56.114 56.400 -0.147 0.000 0.770 252 E CB 2.135 31.733 29.700 -0.169 0.000 1.225 252 E HN 0.705 nan 8.360 nan 0.000 0.417 253 T N 2.936 117.423 114.554 -0.113 0.000 2.795 253 T HA 0.678 5.028 4.350 0.001 0.000 0.282 253 T C -0.368 174.284 174.700 -0.079 0.000 0.980 253 T CA -0.382 61.663 62.100 -0.091 0.000 1.012 253 T CB 0.739 69.570 68.868 -0.062 0.000 0.936 253 T HN 0.461 nan 8.240 nan 0.000 0.457 254 V N 0.205 120.075 119.914 -0.074 0.000 3.182 254 V HA 0.613 4.734 4.120 0.001 0.000 0.308 254 V C -0.534 175.532 176.094 -0.047 0.000 1.240 254 V CA -0.890 61.385 62.300 -0.041 0.000 1.063 254 V CB 2.271 34.074 31.823 -0.033 0.000 1.076 254 V HN 0.631 nan 8.190 nan 0.000 0.446 255 D N -0.451 119.929 120.400 -0.034 0.000 2.392 255 D HA 0.244 4.885 4.640 0.001 0.000 0.206 255 D C 0.166 176.439 176.300 -0.045 0.000 1.046 255 D CA 1.024 54.998 54.000 -0.043 0.000 0.865 255 D CB 1.228 42.003 40.800 -0.042 0.000 0.969 255 D HN 0.677 nan 8.370 nan 0.000 0.509 256 C N 1.085 120.360 119.300 -0.042 0.000 2.880 256 C HA 0.714 5.175 4.460 0.001 0.000 0.320 256 C C -1.765 173.182 174.990 -0.071 0.000 1.176 256 C CA -0.848 58.144 59.018 -0.043 0.000 1.390 256 C CB 0.533 28.257 27.740 -0.028 0.000 1.846 256 C HN 0.226 nan 8.230 nan 0.000 0.478 257 L N 6.395 127.541 121.223 -0.127 0.000 2.436 257 L HA 0.800 5.141 4.340 0.001 0.000 0.268 257 L C -1.331 175.334 176.870 -0.341 0.000 0.974 257 L CA -0.383 54.302 54.840 -0.258 0.000 0.826 257 L CB 1.493 43.325 42.059 -0.379 0.000 1.291 257 L HN 0.713 nan 8.230 nan 0.000 0.406 258 I N 3.985 124.371 120.570 -0.307 0.000 2.362 258 I HA 0.278 4.449 4.170 0.001 0.000 0.289 258 I C -1.124 174.850 176.117 -0.239 0.000 0.994 258 I CA -0.321 60.855 61.300 -0.206 0.000 1.158 258 I CB 1.263 39.223 38.000 -0.067 0.000 1.315 258 I HN 0.632 nan 8.210 nan 0.000 0.451 259 W N 5.553 126.892 121.300 0.064 0.000 2.335 259 W HA 0.538 5.199 4.660 0.001 0.000 0.306 259 W C 0.323 176.848 176.519 0.009 0.000 1.216 259 W CA -0.546 56.821 57.345 0.038 0.000 1.237 259 W CB 1.189 30.673 29.460 0.041 0.000 1.243 259 W HN 0.533 nan 8.180 nan 0.000 0.493 260 A N 4.860 127.816 122.820 0.227 0.000 3.355 260 A HA 0.309 4.629 4.320 0.001 0.000 0.290 260 A C 0.112 177.773 177.584 0.129 0.000 0.973 260 A CA -0.454 51.662 52.037 0.131 0.000 0.933 260 A CB -0.689 18.359 19.000 0.080 0.000 1.138 260 A HN 0.790 nan 8.150 nan 0.000 0.490 261 I N -3.485 117.160 120.570 0.124 0.000 4.018 261 I HA 0.666 4.837 4.170 0.001 0.000 0.337 261 I C 0.611 176.766 176.117 0.063 0.000 1.327 261 I CA 0.278 61.637 61.300 0.099 0.000 1.100 261 I CB 0.609 38.664 38.000 0.093 0.000 1.025 261 I HN 0.550 nan 8.210 nan 0.000 0.396 262 G N 0.733 109.565 108.800 0.054 0.000 2.369 262 G HA2 0.244 4.205 3.960 0.001 0.000 0.307 262 G HA3 0.244 4.205 3.960 0.001 0.000 0.307 262 G C -1.425 173.496 174.900 0.035 0.000 1.327 262 G CA -1.132 44.001 45.100 0.054 0.000 0.963 262 G HN 0.206 nan 8.290 nan 0.000 0.590 263 R N -0.281 120.251 120.500 0.054 0.000 2.912 263 R HA 0.704 5.045 4.340 0.001 0.000 0.262 263 R C -0.617 175.721 176.300 0.065 0.000 1.057 263 R CA -0.844 55.288 56.100 0.052 0.000 0.981 263 R CB 2.291 32.633 30.300 0.069 0.000 1.201 263 R HN 0.826 nan 8.270 nan 0.000 0.484 264 E N 1.008 121.237 120.200 0.048 0.000 2.367 264 E HA 0.482 4.833 4.350 0.001 0.000 0.273 264 E C -2.823 173.780 176.600 0.005 0.000 0.903 264 E CA -2.325 54.074 56.400 -0.001 0.000 0.764 264 E CB 2.603 32.282 29.700 -0.035 0.000 1.252 264 E HN 0.194 nan 8.360 nan 0.000 0.446 265 P HA 0.103 nan 4.420 nan 0.000 0.275 265 P C -0.608 176.705 177.300 0.022 0.000 1.228 265 P CA -0.325 62.784 63.100 0.014 0.000 0.786 265 P CB 1.106 32.772 31.700 -0.058 0.000 0.927 266 A N 3.082 125.941 122.820 0.064 0.000 3.157 266 A HA 0.179 4.499 4.320 0.001 0.000 0.276 266 A C 0.687 178.318 177.584 0.079 0.000 1.524 266 A CA -0.336 51.747 52.037 0.077 0.000 1.236 266 A CB -1.213 17.844 19.000 0.096 0.000 1.173 266 A HN 0.412 nan 8.150 nan 0.000 0.595 267 N N 0.485 119.221 118.700 0.061 0.000 2.205 267 N HA -0.041 4.700 4.740 0.001 0.000 0.201 267 N C 0.525 176.082 175.510 0.079 0.000 1.128 267 N CA 0.640 53.731 53.050 0.070 0.000 0.867 267 N CB 0.541 39.061 38.487 0.055 0.000 0.996 267 N HN 0.771 nan 8.380 nan 0.000 0.503 268 D N -0.871 119.576 120.400 0.078 0.000 2.333 268 D HA -0.011 4.630 4.640 0.001 0.000 0.208 268 D C 0.664 177.027 176.300 0.104 0.000 0.984 268 D CA 0.494 54.536 54.000 0.071 0.000 0.873 268 D CB -0.160 40.663 40.800 0.038 0.000 0.935 268 D HN -0.073 nan 8.370 nan 0.000 0.521 269 N N 0.377 119.183 118.700 0.177 0.000 2.328 269 N HA 0.157 4.898 4.740 0.001 0.000 0.247 269 N C 0.748 176.458 175.510 0.333 0.000 1.165 269 N CA -0.025 53.153 53.050 0.214 0.000 0.873 269 N CB 0.674 39.270 38.487 0.181 0.000 1.125 269 N HN 0.390 nan 8.380 nan 0.000 0.513 270 I N -3.278 117.439 120.570 0.245 0.000 4.081 270 I HA 0.267 4.438 4.170 0.001 0.000 0.333 270 I C 0.151 176.419 176.117 0.252 0.000 1.413 270 I CA -0.278 61.154 61.300 0.220 0.000 1.110 270 I CB -0.212 37.845 38.000 0.095 0.000 1.082 270 I HN -0.074 nan 8.210 nan 0.000 0.402 271 N N 2.173 120.989 118.700 0.192 0.000 2.708 271 N HA -0.166 4.575 4.740 0.001 0.000 0.255 271 N C 0.546 176.136 175.510 0.134 0.000 1.046 271 N CA 0.006 53.146 53.050 0.150 0.000 0.715 271 N CB -0.531 38.048 38.487 0.154 0.000 0.895 271 N HN 0.533 nan 8.380 nan 0.000 0.545 272 L N 0.396 121.673 121.223 0.090 0.000 2.201 272 L HA -0.163 4.177 4.340 0.001 0.000 0.212 272 L C 1.990 178.786 176.870 -0.125 0.000 1.105 272 L CA 1.245 56.055 54.840 -0.049 0.000 0.775 272 L CB -0.231 41.821 42.059 -0.012 0.000 0.913 272 L HN 0.367 nan 8.230 nan 0.000 0.440 273 E N 0.647 120.818 120.200 -0.048 0.000 2.070 273 E HA -0.251 4.100 4.350 0.001 0.000 0.197 273 E C 2.290 178.849 176.600 -0.068 0.000 1.004 273 E CA 1.543 57.915 56.400 -0.047 0.000 0.805 273 E CB -0.513 29.179 29.700 -0.013 0.000 0.744 273 E HN 0.457 nan 8.360 nan 0.000 0.451 274 A N 0.965 123.754 122.820 -0.052 0.000 1.940 274 A HA -0.113 4.208 4.320 0.001 0.000 0.219 274 A C 2.365 179.874 177.584 -0.124 0.000 1.176 274 A CA 2.111 54.118 52.037 -0.050 0.000 0.631 274 A CB -0.854 18.154 19.000 0.012 0.000 0.814 274 A HN 0.300 nan 8.150 nan 0.000 0.446 275 A N -2.268 120.381 122.820 -0.284 0.000 2.016 275 A HA 0.375 4.695 4.320 0.001 0.000 0.217 275 A C 1.987 179.406 177.584 -0.275 0.000 1.162 275 A CA 1.518 53.302 52.037 -0.423 0.000 0.662 275 A CB -0.754 17.622 19.000 -1.040 0.000 0.812 275 A HN 1.955 nan 8.150 nan 0.000 0.450 276 G N -1.887 106.786 108.800 -0.212 0.000 2.144 276 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 276 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 276 G C 0.097 174.919 174.900 -0.129 0.000 0.988 276 G CA 0.005 45.023 45.100 -0.137 0.000 0.659 276 G HN 0.785 nan 8.290 nan 0.000 0.522 277 V N 2.235 122.048 119.914 -0.169 0.000 2.555 277 V HA 0.399 4.520 4.120 0.001 0.000 0.286 277 V C 1.038 177.094 176.094 -0.062 0.000 1.044 277 V CA 0.369 62.597 62.300 -0.120 0.000 1.026 277 V CB 1.300 33.037 31.823 -0.144 0.000 0.981 277 V HN 0.583 nan 8.190 nan 0.000 0.480 278 K N 2.998 123.377 120.400 -0.035 0.000 2.143 278 K HA 0.627 4.948 4.320 0.001 0.000 0.272 278 K C -0.114 176.491 176.600 0.008 0.000 1.001 278 K CA -0.501 55.778 56.287 -0.014 0.000 0.915 278 K CB 1.378 33.872 32.500 -0.009 0.000 1.047 278 K HN 0.705 nan 8.250 nan 0.000 0.458 279 T N -0.597 113.965 114.554 0.014 0.000 2.949 279 T HA 0.336 4.687 4.350 0.001 0.000 0.287 279 T C -0.068 174.652 174.700 0.034 0.000 1.034 279 T CA -0.992 61.128 62.100 0.033 0.000 1.018 279 T CB 1.092 69.972 68.868 0.021 0.000 1.135 279 T HN 0.811 nan 8.240 nan 0.000 0.532 280 N N -0.400 118.333 118.700 0.055 0.000 2.643 280 N HA 0.198 4.939 4.740 0.001 0.000 0.305 280 N C 0.872 176.397 175.510 0.026 0.000 1.283 280 N CA -0.639 52.441 53.050 0.050 0.000 0.946 280 N CB 0.051 38.591 38.487 0.088 0.000 1.149 280 N HN 0.885 nan 8.380 nan 0.000 0.600 281 E N -1.113 119.103 120.200 0.026 0.000 2.409 281 E HA -0.119 4.232 4.350 0.001 0.000 0.198 281 E C 0.334 176.924 176.600 -0.016 0.000 1.024 281 E CA 1.069 57.473 56.400 0.006 0.000 0.861 281 E CB -0.226 29.482 29.700 0.013 0.000 0.788 281 E HN 0.468 nan 8.360 nan 0.000 0.521 282 K N -0.319 120.067 120.400 -0.023 0.000 2.353 282 K HA 0.263 4.584 4.320 0.001 0.000 0.195 282 K C 1.034 177.462 176.600 -0.286 0.000 1.031 282 K CA 0.511 56.728 56.287 -0.117 0.000 1.079 282 K CB 1.150 33.612 32.500 -0.063 0.000 0.857 282 K HN 0.255 nan 8.250 nan 0.000 0.535 283 G N -0.049 108.639 108.800 -0.186 0.000 2.159 283 G HA2 -0.268 3.693 3.960 0.001 0.000 0.227 283 G HA3 -0.268 3.693 3.960 0.001 0.000 0.227 283 G C -0.519 174.272 174.900 -0.183 0.000 0.986 283 G CA -0.448 44.540 45.100 -0.185 0.000 0.651 283 G HN 0.161 nan 8.290 nan 0.000 0.523 284 Y N 0.348 120.658 120.300 0.017 0.000 2.304 284 Y HA 0.614 5.165 4.550 0.002 0.000 0.327 284 Y C 1.501 177.412 175.900 0.017 0.000 1.209 284 Y CA -0.897 57.214 58.100 0.018 0.000 1.299 284 Y CB 0.606 39.073 38.460 0.011 0.000 1.249 284 Y HN 0.135 nan 8.280 nan 0.000 0.519 285 I N 2.854 123.546 120.570 0.203 0.000 2.496 285 I HA 0.072 4.243 4.170 0.001 0.000 0.285 285 I C -0.435 175.741 176.117 0.099 0.000 1.080 285 I CA -0.418 60.953 61.300 0.118 0.000 1.404 285 I CB 0.518 38.581 38.000 0.106 0.000 1.403 285 I HN 0.199 nan 8.210 nan 0.000 0.539 286 V N 7.638 127.593 119.914 0.067 0.000 2.488 286 V HA 0.259 4.380 4.120 0.001 0.000 0.277 286 V C 0.227 176.344 176.094 0.038 0.000 1.046 286 V CA -0.203 62.123 62.300 0.044 0.000 0.986 286 V CB 1.180 33.023 31.823 0.033 0.000 0.989 286 V HN 0.571 nan 8.190 nan 0.000 0.475 287 V N 1.721 121.650 119.914 0.025 0.000 3.130 287 V HA 0.813 4.933 4.120 0.001 0.000 0.310 287 V C -0.707 175.400 176.094 0.022 0.000 1.158 287 V CA -1.015 61.311 62.300 0.044 0.000 1.029 287 V CB 2.189 34.052 31.823 0.066 0.000 1.057 287 V HN 0.758 nan 8.190 nan 0.000 0.436 288 D N 0.635 121.069 120.400 0.056 0.000 2.539 288 D HA 0.243 4.884 4.640 0.001 0.000 0.276 288 D C 1.053 177.359 176.300 0.012 0.000 1.206 288 D CA -0.353 53.672 54.000 0.040 0.000 1.081 288 D CB 0.865 41.724 40.800 0.099 0.000 1.142 288 D HN 0.740 nan 8.370 nan 0.000 0.595 289 K N -1.037 119.321 120.400 -0.069 0.000 2.218 289 K HA -0.202 4.119 4.320 0.001 0.000 0.205 289 K C 0.562 176.980 176.600 -0.303 0.000 1.046 289 K CA 1.168 57.307 56.287 -0.247 0.000 0.933 289 K CB -0.280 31.933 32.500 -0.478 0.000 0.728 289 K HN 0.489 nan 8.250 nan 0.000 0.454 290 Y N 0.788 121.118 120.300 0.050 0.000 2.524 290 Y HA 0.174 4.725 4.550 0.002 0.000 0.266 290 Y C 0.134 176.085 175.900 0.084 0.000 1.180 290 Y CA -0.425 57.713 58.100 0.062 0.000 1.244 290 Y CB 0.692 39.159 38.460 0.012 0.000 1.125 290 Y HN 0.072 nan 8.280 nan 0.000 0.524 291 Q N -1.270 118.656 119.800 0.209 0.000 2.424 291 Q HA -0.219 4.122 4.340 0.001 0.000 0.234 291 Q C -1.031 175.142 176.000 0.288 0.000 0.748 291 Q CA 0.496 56.425 55.803 0.209 0.000 1.286 291 Q CB -2.277 26.578 28.738 0.194 0.000 1.494 291 Q HN 0.486 nan 8.270 nan 0.000 0.683 292 N N 1.738 120.611 118.700 0.289 0.000 2.520 292 N HA 0.182 4.923 4.740 0.001 0.000 0.273 292 N C 0.843 176.441 175.510 0.146 0.000 1.155 292 N CA 0.792 54.010 53.050 0.281 0.000 0.967 292 N CB 0.961 39.580 38.487 0.221 0.000 1.092 292 N HN 0.382 nan 8.380 nan 0.000 0.457 293 T N -1.371 113.228 114.554 0.075 0.000 2.833 293 T HA 0.091 4.441 4.350 0.001 0.000 0.292 293 T C 1.368 176.074 174.700 0.010 0.000 1.031 293 T CA -0.655 61.462 62.100 0.029 0.000 0.937 293 T CB 0.371 69.232 68.868 -0.011 0.000 1.256 293 T HN 0.545 nan 8.240 nan 0.000 0.551 294 N N -0.116 118.579 118.700 -0.008 0.000 2.550 294 N HA -0.041 4.700 4.740 0.001 0.000 0.186 294 N C -0.023 175.467 175.510 -0.035 0.000 1.110 294 N CA 0.287 53.329 53.050 -0.014 0.000 0.912 294 N CB -0.281 38.195 38.487 -0.017 0.000 0.968 294 N HN 0.451 nan 8.380 nan 0.000 0.448 295 I N 1.814 122.347 120.570 -0.062 0.000 2.378 295 I HA 0.234 4.405 4.170 0.001 0.000 0.291 295 I C -0.285 175.774 176.117 -0.097 0.000 0.992 295 I CA -1.335 59.915 61.300 -0.082 0.000 1.154 295 I CB 1.354 39.283 38.000 -0.119 0.000 1.315 295 I HN -0.119 nan 8.210 nan 0.000 0.448 296 E N 4.161 124.321 120.200 -0.067 0.000 2.406 296 E HA 0.419 4.770 4.350 0.001 0.000 0.258 296 E C 1.084 177.630 176.600 -0.090 0.000 1.043 296 E CA 0.570 56.941 56.400 -0.048 0.000 0.929 296 E CB 0.008 29.697 29.700 -0.019 0.000 0.969 296 E HN 0.865 nan 8.360 nan 0.000 0.462 297 G N 2.788 111.500 108.800 -0.147 0.000 2.159 297 G HA2 -0.234 3.727 3.960 0.001 0.000 0.227 297 G HA3 -0.234 3.727 3.960 0.001 0.000 0.227 297 G C 0.073 174.673 174.900 -0.500 0.000 0.986 297 G CA -0.349 44.633 45.100 -0.197 0.000 0.651 297 G HN 0.452 nan 8.290 nan 0.000 0.523 298 I N 0.414 120.591 120.570 -0.654 0.000 2.466 298 I HA 0.579 4.750 4.170 0.001 0.000 0.289 298 I C -0.493 175.236 176.117 -0.648 0.000 1.026 298 I CA -1.190 59.803 61.300 -0.513 0.000 1.078 298 I CB 1.616 39.515 38.000 -0.168 0.000 1.249 298 I HN 0.032 nan 8.210 nan 0.000 0.429 299 Y N 4.027 124.432 120.300 0.174 0.000 2.570 299 Y HA 0.851 5.401 4.550 0.001 0.000 0.345 299 Y C 0.062 176.047 175.900 0.141 0.000 1.014 299 Y CA -1.139 57.051 58.100 0.150 0.000 1.063 299 Y CB 1.895 40.456 38.460 0.168 0.000 1.272 299 Y HN 0.557 nan 8.280 nan 0.000 0.477 300 A N 0.988 123.968 122.820 0.266 0.000 2.515 300 A HA 0.903 5.223 4.320 0.001 0.000 0.298 300 A C -1.403 176.281 177.584 0.167 0.000 1.059 300 A CA -0.678 51.473 52.037 0.190 0.000 0.698 300 A CB 1.441 20.526 19.000 0.141 0.000 1.289 300 A HN 1.173 nan 8.150 nan 0.000 0.404 301 V N -0.971 119.024 119.914 0.136 0.000 3.049 301 V HA 1.018 5.139 4.120 0.001 0.000 0.309 301 V C 0.231 176.379 176.094 0.091 0.000 1.148 301 V CA 0.292 62.665 62.300 0.121 0.000 0.990 301 V CB 0.975 32.868 31.823 0.117 0.000 1.039 301 V HN 2.921 nan 8.190 nan 0.000 0.430 302 G N 2.737 111.590 108.800 0.089 0.000 2.428 302 G HA2 -0.094 3.867 3.960 0.001 0.000 0.202 302 G HA3 -0.094 3.867 3.960 0.001 0.000 0.202 302 G C -0.202 174.732 174.900 0.056 0.000 1.247 302 G CA 0.355 45.495 45.100 0.066 0.000 1.020 302 G HN 0.892 nan 8.290 nan 0.000 0.529 303 D N 1.019 121.452 120.400 0.055 0.000 2.219 303 D HA -0.060 4.581 4.640 0.001 0.000 0.205 303 D C 2.225 178.600 176.300 0.124 0.000 0.970 303 D CA 1.492 55.529 54.000 0.062 0.000 0.851 303 D CB -0.225 40.620 40.800 0.076 0.000 0.943 303 D HN 0.526 nan 8.370 nan 0.000 0.488 304 N N 0.525 119.312 118.700 0.144 0.000 2.571 304 N HA -0.107 4.634 4.740 0.001 0.000 0.189 304 N C 1.142 176.807 175.510 0.259 0.000 1.154 304 N CA 1.127 54.313 53.050 0.227 0.000 0.907 304 N CB -0.710 37.864 38.487 0.145 0.000 0.977 304 N HN 0.217 nan 8.380 nan 0.000 0.449 305 T N -5.401 109.214 114.554 0.101 0.000 3.060 305 T HA 0.358 4.709 4.350 0.001 0.000 0.249 305 T C 1.397 175.945 174.700 -0.253 0.000 1.079 305 T CA 0.298 62.409 62.100 0.018 0.000 1.013 305 T CB -0.326 68.542 68.868 0.001 0.000 0.975 305 T HN 0.316 nan 8.240 nan 0.000 0.518 306 G N 1.290 109.714 108.800 -0.627 0.000 2.162 306 G HA2 -0.086 3.875 3.960 0.001 0.000 0.260 306 G HA3 -0.086 3.875 3.960 0.001 0.000 0.260 306 G C 0.390 174.993 174.900 -0.494 0.000 0.976 306 G CA 0.067 44.458 45.100 -1.181 0.000 0.655 306 G HN 1.160 nan 8.290 nan 0.000 0.533 307 A N -0.675 121.978 122.820 -0.278 0.000 2.280 307 A HA 0.748 5.069 4.320 0.001 0.000 0.268 307 A C 1.165 178.705 177.584 -0.074 0.000 1.111 307 A CA 0.412 52.341 52.037 -0.181 0.000 0.814 307 A CB 0.787 19.716 19.000 -0.117 0.000 1.093 307 A HN 1.678 nan 8.150 nan 0.000 0.498 308 V N 0.416 120.342 119.914 0.021 0.000 2.584 308 V HA -0.008 4.113 4.120 0.001 0.000 0.303 308 V C 0.488 176.595 176.094 0.021 0.000 1.035 308 V CA 0.600 62.920 62.300 0.032 0.000 1.172 308 V CB -0.052 31.823 31.823 0.085 0.000 0.896 308 V HN 0.815 nan 8.190 nan 0.000 0.486 309 E N 7.357 127.541 120.200 -0.027 0.000 1.972 309 E HA 0.285 4.636 4.350 0.001 0.000 0.292 309 E C -0.700 175.868 176.600 -0.052 0.000 1.193 309 E CA 0.001 56.379 56.400 -0.037 0.000 1.228 309 E CB 0.103 29.771 29.700 -0.053 0.000 1.167 309 E HN 0.568 nan 8.360 nan 0.000 0.479 310 L N 0.376 121.592 121.223 -0.010 0.000 2.362 310 L HA 0.239 4.579 4.340 0.001 0.000 0.271 310 L C 1.488 178.365 176.870 0.012 0.000 1.002 310 L CA -0.593 54.246 54.840 -0.001 0.000 0.818 310 L CB 1.930 44.001 42.059 0.019 0.000 1.298 310 L HN 0.151 nan 8.230 nan 0.000 0.420 311 T N 1.523 116.087 114.554 0.016 0.000 2.699 311 T HA -0.095 4.256 4.350 0.001 0.000 0.268 311 T C -1.070 173.637 174.700 0.012 0.000 1.036 311 T CA 1.824 63.934 62.100 0.016 0.000 1.147 311 T CB -0.486 68.395 68.868 0.023 0.000 0.862 311 T HN 0.482 nan 8.240 nan 0.000 0.446 312 P HA 0.087 nan 4.420 nan 0.000 0.222 312 P C 1.505 178.789 177.300 -0.027 0.000 1.153 312 P CA 0.332 63.431 63.100 -0.002 0.000 0.798 312 P CB -0.040 31.663 31.700 0.004 0.000 0.796 313 V N 0.354 120.252 119.914 -0.026 0.000 2.358 313 V HA -0.221 3.900 4.120 0.001 0.000 0.246 313 V C 2.450 178.528 176.094 -0.026 0.000 1.047 313 V CA 2.214 64.478 62.300 -0.060 0.000 1.035 313 V CB -1.670 30.144 31.823 -0.015 0.000 0.658 313 V HN 0.088 nan 8.190 nan 0.000 0.452 314 A N 0.046 122.873 122.820 0.012 0.000 1.883 314 A HA -0.179 4.142 4.320 0.001 0.000 0.217 314 A C 2.397 179.987 177.584 0.009 0.000 1.186 314 A CA 2.234 54.286 52.037 0.026 0.000 0.624 314 A CB -0.811 18.203 19.000 0.023 0.000 0.822 314 A HN 0.327 nan 8.150 nan 0.000 0.444 315 V N -0.200 119.711 119.914 -0.005 0.000 2.332 315 V HA -0.263 3.858 4.120 0.001 0.000 0.248 315 V C 3.015 179.100 176.094 -0.015 0.000 1.055 315 V CA 2.101 64.395 62.300 -0.010 0.000 1.038 315 V CB -1.263 30.554 31.823 -0.010 0.000 0.651 315 V HN 0.639 nan 8.190 nan 0.000 0.450 316 A N -0.137 122.660 122.820 -0.038 0.000 1.872 316 A HA 0.021 4.341 4.320 0.001 0.000 0.214 316 A C 2.415 179.965 177.584 -0.057 0.000 1.187 316 A CA 1.719 53.720 52.037 -0.060 0.000 0.614 316 A CB -0.799 18.136 19.000 -0.108 0.000 0.826 316 A HN 0.548 nan 8.150 nan 0.000 0.442 317 A N -0.454 122.332 122.820 -0.057 0.000 1.972 317 A HA 0.119 4.440 4.320 0.001 0.000 0.219 317 A C 2.313 179.918 177.584 0.035 0.000 1.169 317 A CA 1.924 53.959 52.037 -0.004 0.000 0.635 317 A CB -1.194 17.840 19.000 0.056 0.000 0.810 317 A HN 0.676 nan 8.150 nan 0.000 0.446 318 G N -0.815 108.008 108.800 0.039 0.000 2.394 318 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 318 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 318 G C 1.773 176.711 174.900 0.063 0.000 1.165 318 G CA 0.778 45.916 45.100 0.064 0.000 0.784 318 G HN 0.523 nan 8.290 nan 0.000 0.535 319 R N 0.014 120.538 120.500 0.040 0.000 2.070 319 R HA 0.039 4.380 4.340 0.001 0.000 0.233 319 R C 2.841 179.169 176.300 0.047 0.000 1.137 319 R CA 1.250 57.378 56.100 0.048 0.000 0.945 319 R CB -0.236 30.079 30.300 0.025 0.000 0.845 319 R HN 0.224 nan 8.270 nan 0.000 0.430 320 R N 0.238 120.749 120.500 0.018 0.000 2.120 320 R HA -0.130 4.211 4.340 0.001 0.000 0.234 320 R C 2.229 178.527 176.300 -0.003 0.000 1.123 320 R CA 0.961 57.066 56.100 0.008 0.000 0.975 320 R CB -0.433 29.859 30.300 -0.014 0.000 0.866 320 R HN 0.139 nan 8.270 nan 0.000 0.446 321 L N 0.781 121.997 121.223 -0.011 0.000 2.046 321 L HA -0.112 4.229 4.340 0.001 0.000 0.208 321 L C 1.843 178.591 176.870 -0.202 0.000 1.077 321 L CA 1.851 56.632 54.840 -0.098 0.000 0.747 321 L CB -0.429 41.586 42.059 -0.072 0.000 0.896 321 L HN -0.039 nan 8.230 nan 0.000 0.432 322 S N -0.508 115.153 115.700 -0.065 0.000 2.423 322 S HA -0.095 4.376 4.470 0.001 0.000 0.231 322 S C 1.740 176.361 174.600 0.035 0.000 1.014 322 S CA 0.795 59.002 58.200 0.012 0.000 0.965 322 S CB -0.286 63.061 63.200 0.246 0.000 0.785 322 S HN 0.492 nan 8.310 nan 0.000 0.495 323 E N 1.563 121.779 120.200 0.027 0.000 2.047 323 E HA -0.109 4.242 4.350 0.001 0.000 0.191 323 E C 2.190 178.702 176.600 -0.146 0.000 0.987 323 E CA 0.776 57.163 56.400 -0.022 0.000 0.799 323 E CB -0.289 29.415 29.700 0.006 0.000 0.752 323 E HN 0.469 nan 8.360 nan 0.000 0.449 324 R N 0.783 121.187 120.500 -0.159 0.000 2.082 324 R HA -0.109 4.232 4.340 0.001 0.000 0.234 324 R C 2.606 178.696 176.300 -0.351 0.000 1.136 324 R CA 1.381 57.361 56.100 -0.201 0.000 0.935 324 R CB -0.357 29.855 30.300 -0.147 0.000 0.842 324 R HN 0.105 nan 8.270 nan 0.000 0.430 325 L N -0.672 120.187 121.223 -0.607 0.000 2.056 325 L HA -0.090 4.250 4.340 0.001 0.000 0.207 325 L C 1.551 177.912 176.870 -0.850 0.000 1.078 325 L CA 1.133 55.394 54.840 -0.964 0.000 0.749 325 L CB -0.188 40.752 42.059 -1.864 0.000 0.901 325 L HN 0.223 nan 8.230 nan 0.000 0.433 326 F N -2.137 117.655 119.950 -0.263 0.000 2.706 326 F HA 0.181 4.709 4.527 0.001 0.000 0.313 326 F C 1.340 176.953 175.800 -0.312 0.000 1.096 326 F CA -0.236 57.634 58.000 -0.216 0.000 1.219 326 F CB -0.185 38.742 39.000 -0.123 0.000 1.051 326 F HN 0.034 nan 8.300 nan 0.000 0.568 327 N N 0.577 119.105 118.700 -0.285 0.000 2.377 327 N HA 0.020 4.761 4.740 0.001 0.000 0.259 327 N C -0.439 174.906 175.510 -0.274 0.000 1.332 327 N CA 0.132 52.892 53.050 -0.483 0.000 0.877 327 N CB 0.030 37.973 38.487 -0.907 0.000 1.299 327 N HN -0.041 nan 8.380 nan 0.000 0.501 328 N N 1.508 120.096 118.700 -0.188 0.000 2.738 328 N HA -0.146 4.595 4.740 0.001 0.000 0.249 328 N C -1.214 174.230 175.510 -0.110 0.000 1.047 328 N CA 0.989 53.960 53.050 -0.131 0.000 0.707 328 N CB -0.868 37.557 38.487 -0.103 0.000 0.937 328 N HN 0.530 nan 8.380 nan 0.000 0.545 329 K N 0.459 120.792 120.400 -0.113 0.000 2.562 329 K HA 0.202 4.523 4.320 0.001 0.000 0.206 329 K C -1.614 174.948 176.600 -0.063 0.000 1.033 329 K CA -1.436 54.810 56.287 -0.069 0.000 1.029 329 K CB 1.628 34.094 32.500 -0.055 0.000 1.393 329 K HN -0.039 nan 8.250 nan 0.000 0.539 330 P HA -0.168 nan 4.420 nan 0.000 0.223 330 P C 0.139 177.391 177.300 -0.079 0.000 1.144 330 P CA 1.304 64.341 63.100 -0.105 0.000 0.783 330 P CB 0.369 32.007 31.700 -0.104 0.000 0.771 331 D N -1.322 119.103 120.400 0.041 0.000 2.431 331 D HA 0.026 4.667 4.640 0.001 0.000 0.213 331 D C 0.300 176.818 176.300 0.364 0.000 1.130 331 D CA -0.158 53.969 54.000 0.211 0.000 0.834 331 D CB 0.037 40.935 40.800 0.163 0.000 0.985 331 D HN -0.125 nan 8.370 nan 0.000 0.504 332 E N 0.924 121.253 120.200 0.215 0.000 2.417 332 E HA 0.114 4.465 4.350 0.001 0.000 0.261 332 E C -0.276 176.501 176.600 0.296 0.000 1.000 332 E CA 0.637 57.146 56.400 0.181 0.000 0.919 332 E CB 0.451 30.186 29.700 0.059 0.000 0.955 332 E HN 0.571 nan 8.360 nan 0.000 0.455 333 H N -0.030 119.060 119.070 0.034 0.000 3.003 333 H HA 0.447 5.004 4.556 0.001 0.000 0.327 333 H C -1.502 173.792 175.328 -0.058 0.000 1.353 333 H CA -1.050 54.984 56.048 -0.023 0.000 1.142 333 H CB 0.367 30.011 29.762 -0.197 0.000 1.864 333 H HN 0.295 nan 8.280 nan 0.000 0.529 334 L N 1.741 122.864 121.223 -0.167 0.000 2.326 334 L HA 0.323 4.664 4.340 0.001 0.000 0.278 334 L C -0.425 176.255 176.870 -0.316 0.000 1.092 334 L CA -0.063 54.585 54.840 -0.320 0.000 0.810 334 L CB 0.980 42.789 42.059 -0.417 0.000 1.153 334 L HN 0.805 nan 8.230 nan 0.000 0.439 335 D N 2.916 123.116 120.400 -0.332 0.000 2.313 335 D HA 0.093 4.734 4.640 0.001 0.000 0.239 335 D C -0.150 176.053 176.300 -0.161 0.000 1.142 335 D CA 0.174 54.087 54.000 -0.145 0.000 0.847 335 D CB 0.532 41.251 40.800 -0.135 0.000 1.082 335 D HN 0.490 nan 8.370 nan 0.000 0.480 336 Y N 1.709 121.989 120.300 -0.034 0.000 2.462 336 Y HA 0.092 4.642 4.550 0.001 0.000 0.293 336 Y C 1.030 176.918 175.900 -0.020 0.000 1.195 336 Y CA -0.154 57.930 58.100 -0.026 0.000 1.276 336 Y CB -0.084 38.362 38.460 -0.022 0.000 1.082 336 Y HN 0.252 nan 8.280 nan 0.000 0.514 337 S N -0.903 114.842 115.700 0.075 0.000 2.654 337 S HA 0.268 4.738 4.470 0.001 0.000 0.283 337 S C 0.171 174.781 174.600 0.017 0.000 1.180 337 S CA -0.875 57.356 58.200 0.052 0.000 1.021 337 S CB 0.997 64.223 63.200 0.043 0.000 1.018 337 S HN 0.359 nan 8.310 nan 0.000 0.532 338 N N -0.070 118.639 118.700 0.016 0.000 2.714 338 N HA -0.131 4.609 4.740 0.001 0.000 0.253 338 N C -1.189 174.314 175.510 -0.010 0.000 1.024 338 N CA 0.599 53.648 53.050 -0.001 0.000 0.726 338 N CB -1.417 37.068 38.487 -0.004 0.000 0.908 338 N HN 0.752 nan 8.380 nan 0.000 0.542 339 I N 1.566 122.134 120.570 -0.003 0.000 2.331 339 I HA 0.249 4.419 4.170 0.001 0.000 0.292 339 I C -1.589 174.529 176.117 0.002 0.000 0.998 339 I CA -1.708 59.587 61.300 -0.009 0.000 1.267 339 I CB 1.402 39.399 38.000 -0.004 0.000 1.386 339 I HN -0.079 nan 8.210 nan 0.000 0.476 340 P HA 0.208 nan 4.420 nan 0.000 0.275 340 P C -0.971 176.351 177.300 0.036 0.000 1.227 340 P CA -0.144 62.962 63.100 0.009 0.000 0.781 340 P CB 1.039 32.745 31.700 0.009 0.000 0.906 341 T N 0.532 115.113 114.554 0.045 0.000 2.893 341 T HA 0.474 4.825 4.350 0.001 0.000 0.291 341 T C -0.411 174.323 174.700 0.057 0.000 1.028 341 T CA -0.675 61.487 62.100 0.104 0.000 0.995 341 T CB 1.602 70.595 68.868 0.208 0.000 1.051 341 T HN 0.163 nan 8.240 nan 0.000 0.470 342 V N 2.209 122.139 119.914 0.026 0.000 2.487 342 V HA 0.406 4.527 4.120 0.001 0.000 0.298 342 V C -0.323 175.647 176.094 -0.206 0.000 1.028 342 V CA -0.796 61.395 62.300 -0.182 0.000 0.860 342 V CB 1.933 33.518 31.823 -0.396 0.000 0.991 342 V HN 0.820 nan 8.190 nan 0.000 0.427 343 V N 5.749 125.536 119.914 -0.212 0.000 2.385 343 V HA 0.291 4.412 4.120 0.001 0.000 0.269 343 V C 0.091 175.957 176.094 -0.381 0.000 1.043 343 V CA -0.227 61.973 62.300 -0.167 0.000 0.906 343 V CB 0.779 32.457 31.823 -0.243 0.000 0.995 343 V HN 0.733 nan 8.190 nan 0.000 0.467 344 F N 4.149 123.966 119.950 -0.222 0.000 2.626 344 F HA 0.122 4.650 4.527 0.002 0.000 0.374 344 F C 1.543 177.222 175.800 -0.202 0.000 1.184 344 F CA -0.134 57.571 58.000 -0.492 0.000 1.339 344 F CB -0.697 37.793 39.000 -0.851 0.000 1.730 344 F HN 0.619 nan 8.300 nan 0.000 0.650 345 S N -0.789 114.916 115.700 0.007 0.000 2.481 345 S HA 0.371 4.842 4.470 0.001 0.000 0.267 345 S C -0.581 174.205 174.600 0.310 0.000 1.174 345 S CA -0.607 57.697 58.200 0.174 0.000 1.027 345 S CB 0.437 63.650 63.200 0.022 0.000 1.117 345 S HN 0.381 nan 8.310 nan 0.000 0.495 346 H N 1.574 120.693 119.070 0.082 0.000 2.970 346 H HA 0.551 5.108 4.556 0.001 0.000 0.315 346 H C -2.506 172.798 175.328 -0.039 0.000 0.992 346 H CA -1.388 54.687 56.048 0.044 0.000 1.363 346 H CB 1.226 31.024 29.762 0.061 0.000 1.532 346 H HN 0.448 nan 8.280 nan 0.000 0.514 347 P HA 0.238 nan 4.420 nan 0.000 0.276 347 P C -2.688 174.514 177.300 -0.163 0.000 1.261 347 P CA -1.838 61.102 63.100 -0.267 0.000 0.800 347 P CB 0.923 32.425 31.700 -0.330 0.000 1.066 348 P HA 0.176 nan 4.420 nan 0.000 0.269 348 P C -0.288 176.921 177.300 -0.151 0.000 1.217 348 P CA 0.606 63.584 63.100 -0.204 0.000 0.783 348 P CB 0.292 31.840 31.700 -0.254 0.000 0.898 349 I N 0.699 121.167 120.570 -0.171 0.000 2.569 349 I HA 0.614 4.785 4.170 0.001 0.000 0.296 349 I C 0.528 176.612 176.117 -0.056 0.000 1.028 349 I CA -0.441 60.821 61.300 -0.064 0.000 1.082 349 I CB 2.274 40.248 38.000 -0.043 0.000 1.264 349 I HN 0.339 nan 8.210 nan 0.000 0.429 350 G N 2.089 110.905 108.800 0.027 0.000 2.638 350 G HA2 0.646 4.607 3.960 0.001 0.000 0.302 350 G HA3 0.646 4.607 3.960 0.001 0.000 0.302 350 G C -1.321 173.617 174.900 0.063 0.000 1.365 350 G CA -0.408 44.706 45.100 0.023 0.000 0.987 350 G HN 0.503 nan 8.290 nan 0.000 0.495 351 T N -0.695 113.876 114.554 0.027 0.000 2.942 351 T HA 0.616 4.967 4.350 0.001 0.000 0.327 351 T C -1.845 172.822 174.700 -0.056 0.000 1.360 351 T CA -0.370 61.733 62.100 0.005 0.000 1.055 351 T CB 1.843 70.749 68.868 0.064 0.000 1.261 351 T HN 1.356 nan 8.240 nan 0.000 0.485 352 V N 3.521 123.360 119.914 -0.125 0.000 3.077 352 V HA 0.836 4.957 4.120 0.001 0.000 0.299 352 V C 0.341 176.378 176.094 -0.095 0.000 1.276 352 V CA 1.097 63.344 62.300 -0.088 0.000 0.993 352 V CB 1.262 33.038 31.823 -0.077 0.000 1.076 352 V HN 1.976 nan 8.190 nan 0.000 0.434 353 G N 4.089 112.870 108.800 -0.031 0.000 2.693 353 G HA2 -0.146 3.815 3.960 0.001 0.000 0.226 353 G HA3 -0.146 3.815 3.960 0.001 0.000 0.226 353 G C -0.607 174.338 174.900 0.074 0.000 1.354 353 G CA -0.170 44.930 45.100 0.001 0.000 0.873 353 G HN 1.319 nan 8.290 nan 0.000 0.562 354 L N 1.090 122.369 121.223 0.093 0.000 2.436 354 L HA 0.495 4.836 4.340 0.001 0.000 0.265 354 L C 1.787 178.762 176.870 0.175 0.000 1.168 354 L CA -0.104 54.803 54.840 0.112 0.000 0.815 354 L CB 0.667 42.792 42.059 0.110 0.000 1.109 354 L HN 1.049 nan 8.230 nan 0.000 0.462 355 T N -2.727 111.838 114.554 0.017 0.000 2.788 355 T HA 0.079 4.430 4.350 0.001 0.000 0.280 355 T C 0.853 175.520 174.700 -0.055 0.000 0.984 355 T CA -0.500 61.488 62.100 -0.185 0.000 0.972 355 T CB 1.397 70.145 68.868 -0.200 0.000 1.039 355 T HN 0.764 nan 8.240 nan 0.000 0.530 356 E N 0.515 120.661 120.200 -0.090 0.000 2.072 356 E HA -0.046 4.305 4.350 0.001 0.000 0.191 356 E C -0.790 175.809 176.600 -0.001 0.000 0.985 356 E CA 0.767 57.158 56.400 -0.014 0.000 0.801 356 E CB -1.114 28.575 29.700 -0.018 0.000 0.750 356 E HN 0.531 nan 8.360 nan 0.000 0.452 357 P HA -0.175 nan 4.420 nan 0.000 0.215 357 P C 1.013 178.324 177.300 0.017 0.000 1.153 357 P CA 1.580 64.682 63.100 0.003 0.000 0.853 357 P CB -0.036 31.663 31.700 -0.002 0.000 0.788 358 Q N -0.772 119.038 119.800 0.017 0.000 2.084 358 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 358 Q C 2.256 178.301 176.000 0.075 0.000 0.978 358 Q CA 1.627 57.450 55.803 0.033 0.000 0.844 358 Q CB -0.739 28.016 28.738 0.029 0.000 0.898 358 Q HN 0.184 nan 8.270 nan 0.000 0.426 359 A N 1.310 124.194 122.820 0.106 0.000 1.930 359 A HA -0.158 4.163 4.320 0.001 0.000 0.217 359 A C 1.977 179.681 177.584 0.200 0.000 1.175 359 A CA 1.102 53.263 52.037 0.206 0.000 0.627 359 A CB -0.292 18.779 19.000 0.118 0.000 0.815 359 A HN 0.197 nan 8.150 nan 0.000 0.443 360 R N -0.308 120.251 120.500 0.099 0.000 2.148 360 R HA -0.066 4.274 4.340 0.001 0.000 0.223 360 R C 1.957 178.292 176.300 0.059 0.000 1.088 360 R CA 1.347 57.492 56.100 0.075 0.000 0.985 360 R CB -0.193 30.128 30.300 0.035 0.000 0.880 360 R HN 0.676 nan 8.270 nan 0.000 0.451 361 E N 0.798 121.023 120.200 0.041 0.000 2.016 361 E HA -0.220 4.131 4.350 0.001 0.000 0.190 361 E C 2.046 178.637 176.600 -0.016 0.000 0.985 361 E CA 0.979 57.385 56.400 0.010 0.000 0.802 361 E CB -0.007 29.694 29.700 0.001 0.000 0.762 361 E HN 0.259 nan 8.360 nan 0.000 0.448 362 Q N -0.345 119.434 119.800 -0.035 0.000 2.124 362 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 362 Q C 1.134 176.933 176.000 -0.335 0.000 0.977 362 Q CA 1.513 57.202 55.803 -0.191 0.000 0.850 362 Q CB 0.106 28.704 28.738 -0.233 0.000 0.901 362 Q HN 0.358 nan 8.270 nan 0.000 0.429 363 Y N -1.309 118.988 120.300 -0.005 0.000 2.442 363 Y HA 0.361 4.913 4.550 0.002 0.000 0.250 363 Y C 0.616 176.512 175.900 -0.007 0.000 1.113 363 Y CA 0.318 58.415 58.100 -0.006 0.000 1.273 363 Y CB 1.471 39.926 38.460 -0.007 0.000 1.138 363 Y HN 0.184 nan 8.280 nan 0.000 0.522 364 G N 0.886 109.757 108.800 0.118 0.000 2.785 364 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 364 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 364 G C -0.055 174.885 174.900 0.067 0.000 1.155 364 G CA -0.273 44.869 45.100 0.069 0.000 0.760 364 G HN 0.194 nan 8.290 nan 0.000 0.624 365 D N 0.609 121.032 120.400 0.037 0.000 2.172 365 D HA -0.134 4.506 4.640 0.001 0.000 0.196 365 D C 1.648 177.955 176.300 0.012 0.000 0.999 365 D CA 1.671 55.683 54.000 0.020 0.000 0.856 365 D CB 0.125 40.929 40.800 0.008 0.000 0.934 365 D HN 0.581 nan 8.370 nan 0.000 0.453 366 D N 0.195 120.605 120.400 0.016 0.000 2.348 366 D HA -0.070 4.571 4.640 0.001 0.000 0.216 366 D C 1.831 178.135 176.300 0.006 0.000 0.970 366 D CA 0.521 54.526 54.000 0.008 0.000 0.889 366 D CB 0.130 40.937 40.800 0.011 0.000 0.912 366 D HN 0.264 nan 8.370 nan 0.000 0.524 367 Q N 0.075 119.887 119.800 0.021 0.000 2.352 367 Q HA 0.105 4.446 4.340 0.001 0.000 0.212 367 Q C 0.113 176.089 176.000 -0.039 0.000 0.888 367 Q CA 0.124 55.932 55.803 0.009 0.000 0.934 367 Q CB 1.623 30.401 28.738 0.068 0.000 1.093 367 Q HN 0.093 nan 8.270 nan 0.000 0.523 368 V N 1.839 121.733 119.914 -0.033 0.000 2.472 368 V HA 0.313 4.434 4.120 0.001 0.000 0.290 368 V C -0.222 175.821 176.094 -0.085 0.000 1.037 368 V CA -0.601 61.659 62.300 -0.067 0.000 0.908 368 V CB 1.734 33.542 31.823 -0.025 0.000 0.985 368 V HN -0.060 nan 8.190 nan 0.000 0.454 369 K N 3.908 124.237 120.400 -0.117 0.000 2.507 369 K HA 0.648 4.969 4.320 0.001 0.000 0.252 369 K C -1.584 174.877 176.600 -0.232 0.000 0.943 369 K CA -0.376 55.798 56.287 -0.189 0.000 0.808 369 K CB 1.875 34.268 32.500 -0.178 0.000 1.142 369 K HN 0.378 nan 8.250 nan 0.000 0.426 370 V N 5.586 125.330 119.914 -0.283 0.000 2.459 370 V HA 0.465 4.586 4.120 0.001 0.000 0.295 370 V C -1.050 174.834 176.094 -0.350 0.000 1.029 370 V CA -0.679 61.502 62.300 -0.198 0.000 0.874 370 V CB 1.035 32.808 31.823 -0.083 0.000 0.985 370 V HN 0.661 nan 8.190 nan 0.000 0.438 371 Y N 3.688 124.004 120.300 0.028 0.000 2.360 371 Y HA 0.629 5.178 4.550 -0.001 0.000 0.337 371 Y C 0.389 176.328 175.900 0.065 0.000 1.039 371 Y CA -0.608 57.517 58.100 0.041 0.000 1.109 371 Y CB 1.688 40.175 38.460 0.045 0.000 1.201 371 Y HN 0.496 nan 8.280 nan 0.000 0.458 372 K N 1.077 121.592 120.400 0.191 0.000 2.400 372 K HA 0.796 5.117 4.320 0.001 0.000 0.246 372 K C -1.092 175.587 176.600 0.132 0.000 0.995 372 K CA -1.180 55.192 56.287 0.142 0.000 0.840 372 K CB 2.424 34.978 32.500 0.091 0.000 1.293 372 K HN 0.496 nan 8.250 nan 0.000 0.445 373 S N 0.326 116.093 115.700 0.112 0.000 2.543 373 S HA 0.471 4.942 4.470 0.001 0.000 0.271 373 S C -1.869 172.826 174.600 0.158 0.000 1.148 373 S CA -0.579 57.703 58.200 0.137 0.000 0.914 373 S CB 1.597 64.867 63.200 0.117 0.000 1.096 373 S HN 0.468 nan 8.310 nan 0.000 0.471 374 S N 3.619 119.433 115.700 0.190 0.000 2.614 374 S HA 0.868 5.339 4.470 0.001 0.000 0.288 374 S C -1.184 173.533 174.600 0.195 0.000 1.137 374 S CA -0.629 57.623 58.200 0.087 0.000 0.992 374 S CB 0.240 63.462 63.200 0.036 0.000 1.026 374 S HN 0.819 nan 8.310 nan 0.000 0.486 375 F N 0.434 120.391 119.950 0.011 0.000 2.824 375 F HA 0.771 5.299 4.527 0.001 0.000 0.330 375 F C -0.286 175.535 175.800 0.035 0.000 1.175 375 F CA -1.069 56.942 58.000 0.019 0.000 0.974 375 F CB 0.519 39.526 39.000 0.012 0.000 1.430 375 F HN 0.281 nan 8.300 nan 0.000 0.507 376 T N 1.090 115.736 114.554 0.154 0.000 2.907 376 T HA 0.676 5.026 4.350 0.001 0.000 0.284 376 T C -0.128 174.659 174.700 0.144 0.000 1.004 376 T CA -0.184 61.954 62.100 0.064 0.000 1.063 376 T CB 1.340 70.260 68.868 0.087 0.000 0.992 376 T HN 0.881 nan 8.240 nan 0.000 0.483 377 A N 3.254 126.131 122.820 0.095 0.000 2.450 377 A HA 0.275 4.596 4.320 0.001 0.000 0.255 377 A C 1.580 179.256 177.584 0.153 0.000 1.096 377 A CA -0.338 51.807 52.037 0.181 0.000 0.778 377 A CB -0.176 18.973 19.000 0.249 0.000 1.031 377 A HN 1.086 nan 8.150 nan 0.000 0.494 378 M N 2.964 122.660 119.600 0.160 0.000 2.108 378 M HA -0.193 4.288 4.480 0.001 0.000 0.261 378 M C 1.724 178.069 176.300 0.075 0.000 1.066 378 M CA 2.228 57.586 55.300 0.097 0.000 1.107 378 M CB -0.361 32.284 32.600 0.075 0.000 1.356 378 M HN 0.981 nan 8.290 nan 0.000 0.406 379 Y N 0.927 121.154 120.300 -0.122 0.000 2.219 379 Y HA -0.319 4.231 4.550 0.000 0.000 0.283 379 Y C 2.486 178.281 175.900 -0.174 0.000 1.191 379 Y CA 2.309 60.282 58.100 -0.211 0.000 1.199 379 Y CB -0.704 37.415 38.460 -0.568 0.000 0.972 379 Y HN 0.517 nan 8.280 nan 0.000 0.527 380 T N -3.254 111.170 114.554 -0.217 0.000 3.015 380 T HA 0.277 4.628 4.350 0.001 0.000 0.250 380 T C 1.909 176.580 174.700 -0.048 0.000 1.057 380 T CA 0.397 62.381 62.100 -0.194 0.000 1.066 380 T CB -0.507 68.355 68.868 -0.009 0.000 0.959 380 T HN 0.258 nan 8.240 nan 0.000 0.488 381 A N 1.699 124.507 122.820 -0.020 0.000 2.121 381 A HA 0.202 4.523 4.320 0.001 0.000 0.218 381 A C 2.250 179.800 177.584 -0.058 0.000 1.154 381 A CA 1.328 53.361 52.037 -0.006 0.000 0.679 381 A CB -0.783 18.233 19.000 0.026 0.000 0.795 381 A HN 0.958 nan 8.150 nan 0.000 0.458 382 V N -2.133 117.704 119.914 -0.127 0.000 3.514 382 V HA 0.207 4.328 4.120 0.001 0.000 0.301 382 V C 0.690 176.646 176.094 -0.230 0.000 1.346 382 V CA 0.725 62.899 62.300 -0.210 0.000 1.156 382 V CB -1.488 30.126 31.823 -0.348 0.000 1.029 382 V HN 0.537 nan 8.190 nan 0.000 0.428 383 T N -2.710 111.768 114.554 -0.127 0.000 2.905 383 T HA 0.431 4.782 4.350 0.001 0.000 0.283 383 T C 0.876 175.530 174.700 -0.076 0.000 1.031 383 T CA 0.394 62.458 62.100 -0.060 0.000 1.002 383 T CB 1.420 70.370 68.868 0.138 0.000 1.200 383 T HN 0.422 nan 8.240 nan 0.000 0.560 384 T N -1.806 112.646 114.554 -0.170 0.000 3.144 384 T HA 0.169 4.520 4.350 0.001 0.000 0.249 384 T C 0.181 174.655 174.700 -0.376 0.000 1.089 384 T CA -0.033 61.901 62.100 -0.277 0.000 0.989 384 T CB -0.496 68.167 68.868 -0.341 0.000 0.992 384 T HN 0.724 nan 8.240 nan 0.000 0.540 385 H N 1.913 121.022 119.070 0.064 0.000 2.317 385 H HA 0.379 4.936 4.556 0.002 0.000 0.231 385 H C -0.063 175.369 175.328 0.174 0.000 1.442 385 H CA -0.589 55.524 56.048 0.109 0.000 1.336 385 H CB 0.345 30.174 29.762 0.112 0.000 1.533 385 H HN 0.285 nan 8.280 nan 0.000 0.522 386 R N 1.355 121.955 120.500 0.166 0.000 2.438 386 R HA 0.217 4.557 4.340 0.001 0.000 0.287 386 R C 0.201 176.594 176.300 0.155 0.000 1.077 386 R CA -0.105 56.075 56.100 0.135 0.000 1.034 386 R CB 1.607 31.947 30.300 0.066 0.000 0.993 386 R HN 0.446 nan 8.270 nan 0.000 0.459 387 Q N 3.960 123.860 119.800 0.166 0.000 2.353 387 Q HA 0.383 4.724 4.340 0.001 0.000 0.268 387 Q C -2.344 173.698 176.000 0.071 0.000 1.045 387 Q CA -2.295 53.600 55.803 0.154 0.000 0.811 387 Q CB 2.386 31.283 28.738 0.265 0.000 1.305 387 Q HN 0.312 nan 8.270 nan 0.000 0.447 388 P HA -0.003 nan 4.420 nan 0.000 0.270 388 P C -0.851 176.347 177.300 -0.169 0.000 1.223 388 P CA -0.229 62.818 63.100 -0.088 0.000 0.785 388 P CB 0.860 32.521 31.700 -0.064 0.000 0.923 389 C N 3.435 122.485 119.300 -0.418 0.000 2.498 389 C HA 0.576 5.037 4.460 0.001 0.000 0.316 389 C C -0.422 174.270 174.990 -0.497 0.000 1.209 389 C CA -0.446 58.248 59.018 -0.539 0.000 1.518 389 C CB 0.654 27.761 27.740 -1.054 0.000 2.147 389 C HN 0.553 nan 8.230 nan 0.000 0.483 390 R N 5.491 125.848 120.500 -0.238 0.000 2.574 390 R HA 0.624 4.965 4.340 0.001 0.000 0.288 390 R C -1.344 174.936 176.300 -0.033 0.000 1.004 390 R CA -0.519 55.514 56.100 -0.111 0.000 0.895 390 R CB 1.990 32.260 30.300 -0.049 0.000 1.191 390 R HN 0.702 nan 8.270 nan 0.000 0.444 391 M N 1.872 121.473 119.600 0.002 0.000 2.530 391 M HA 0.479 4.960 4.480 0.001 0.000 0.307 391 M C -0.738 175.652 176.300 0.151 0.000 1.161 391 M CA -0.730 54.584 55.300 0.024 0.000 0.903 391 M CB 3.140 35.553 32.600 -0.311 0.000 1.711 391 M HN 0.309 nan 8.290 nan 0.000 0.451 392 K N 2.740 123.323 120.400 0.305 0.000 2.468 392 K HA 0.718 5.039 4.320 0.001 0.000 0.252 392 K C -2.152 174.630 176.600 0.304 0.000 0.932 392 K CA -0.544 55.914 56.287 0.284 0.000 0.794 392 K CB 2.056 34.714 32.500 0.263 0.000 1.241 392 K HN 0.733 nan 8.250 nan 0.000 0.428 393 L N 3.755 125.127 121.223 0.249 0.000 2.346 393 L HA 0.545 4.885 4.340 0.001 0.000 0.276 393 L C -0.887 176.045 176.870 0.103 0.000 1.006 393 L CA -1.273 53.639 54.840 0.119 0.000 0.817 393 L CB 2.110 44.240 42.059 0.119 0.000 1.272 393 L HN 0.352 nan 8.230 nan 0.000 0.421 394 V N 2.025 121.953 119.914 0.023 0.000 2.409 394 V HA 0.404 4.525 4.120 0.001 0.000 0.291 394 V C -0.349 175.715 176.094 -0.051 0.000 1.020 394 V CA -0.475 61.836 62.300 0.018 0.000 0.848 394 V CB 1.604 33.470 31.823 0.072 0.000 0.990 394 V HN 0.831 nan 8.190 nan 0.000 0.430 395 C N 4.472 123.736 119.300 -0.060 0.000 2.529 395 C HA 0.870 5.331 4.460 0.001 0.000 0.329 395 C C 0.038 174.930 174.990 -0.164 0.000 1.194 395 C CA -0.809 58.151 59.018 -0.097 0.000 1.779 395 C CB 1.573 29.310 27.740 -0.006 0.000 2.322 395 C HN 0.779 nan 8.230 nan 0.000 0.500 396 V N 0.348 120.125 119.914 -0.229 0.000 2.656 396 V HA 1.037 5.158 4.120 0.001 0.000 0.307 396 V C 0.107 176.095 176.094 -0.177 0.000 1.051 396 V CA 0.545 62.669 62.300 -0.293 0.000 0.893 396 V CB 0.671 32.087 31.823 -0.679 0.000 0.999 396 V HN 1.971 nan 8.190 nan 0.000 0.426 397 G N 3.608 112.338 108.800 -0.117 0.000 2.757 397 G HA2 -0.059 3.902 3.960 0.001 0.000 0.638 397 G HA3 -0.059 3.902 3.960 0.001 0.000 0.638 397 G C 0.672 175.551 174.900 -0.035 0.000 1.344 397 G CA 0.406 45.471 45.100 -0.058 0.000 0.855 397 G HN 2.204 nan 8.290 nan 0.000 0.537 398 S N -0.458 115.232 115.700 -0.016 0.000 2.365 398 S HA -0.193 4.278 4.470 0.001 0.000 0.225 398 S C 1.864 176.461 174.600 -0.005 0.000 1.039 398 S CA 2.434 60.630 58.200 -0.006 0.000 1.033 398 S CB -0.470 62.730 63.200 -0.000 0.000 0.887 398 S HN 1.099 nan 8.310 nan 0.000 0.447 399 E N 1.520 121.712 120.200 -0.012 0.000 2.338 399 E HA 0.028 4.379 4.350 0.001 0.000 0.197 399 E C 0.284 176.870 176.600 -0.022 0.000 1.007 399 E CA 0.594 56.986 56.400 -0.014 0.000 0.849 399 E CB -0.990 28.700 29.700 -0.017 0.000 0.774 399 E HN 0.734 nan 8.360 nan 0.000 0.506 400 E N 0.392 120.573 120.200 -0.032 0.000 2.246 400 E HA -0.243 4.108 4.350 0.001 0.000 0.211 400 E C -0.484 176.071 176.600 -0.075 0.000 1.278 400 E CA 0.383 56.762 56.400 -0.036 0.000 0.694 400 E CB -1.193 28.519 29.700 0.020 0.000 1.166 400 E HN 0.289 nan 8.360 nan 0.000 0.370 401 K N 1.166 121.508 120.400 -0.098 0.000 2.412 401 K HA 0.184 4.505 4.320 0.001 0.000 0.281 401 K C 0.145 176.653 176.600 -0.153 0.000 1.027 401 K CA -0.150 56.069 56.287 -0.112 0.000 0.989 401 K CB 0.481 32.921 32.500 -0.100 0.000 0.935 401 K HN 0.181 nan 8.250 nan 0.000 0.475 402 I N 5.838 126.296 120.570 -0.187 0.000 2.379 402 I HA -0.058 4.113 4.170 0.001 0.000 0.290 402 I C 1.213 177.229 176.117 -0.169 0.000 1.063 402 I CA -0.254 60.909 61.300 -0.228 0.000 1.351 402 I CB 1.076 38.833 38.000 -0.405 0.000 1.410 402 I HN 0.524 nan 8.210 nan 0.000 0.505 403 V N 2.852 122.680 119.914 -0.144 0.000 3.644 403 V HA 0.490 4.610 4.120 0.001 0.000 0.267 403 V C 0.742 176.798 176.094 -0.063 0.000 1.277 403 V CA 0.250 62.497 62.300 -0.088 0.000 1.096 403 V CB -0.078 31.692 31.823 -0.088 0.000 0.828 403 V HN 0.713 nan 8.190 nan 0.000 0.446 404 G N 0.120 108.860 108.800 -0.099 0.000 2.719 404 G HA2 0.725 4.686 3.960 0.001 0.000 0.298 404 G HA3 0.725 4.686 3.960 0.001 0.000 0.298 404 G C -1.522 173.144 174.900 -0.391 0.000 1.411 404 G CA -0.678 44.324 45.100 -0.162 0.000 0.991 404 G HN 0.164 nan 8.290 nan 0.000 0.509 405 I N 2.781 122.956 120.570 -0.658 0.000 2.439 405 I HA 0.350 4.521 4.170 0.001 0.000 0.283 405 I C -0.827 174.827 176.117 -0.772 0.000 1.023 405 I CA -0.808 60.114 61.300 -0.630 0.000 1.100 405 I CB 1.717 39.368 38.000 -0.581 0.000 1.238 405 I HN 0.385 nan 8.210 nan 0.000 0.445 406 H N 4.259 123.361 119.070 0.052 0.000 2.572 406 H HA 0.789 5.346 4.556 0.001 0.000 0.359 406 H C -0.142 175.316 175.328 0.217 0.000 1.134 406 H CA -0.877 55.229 56.048 0.096 0.000 1.187 406 H CB 2.544 32.347 29.762 0.068 0.000 1.597 406 H HN 0.755 nan 8.280 nan 0.000 0.524 407 G N 1.247 110.205 108.800 0.263 0.000 2.742 407 G HA2 0.469 4.429 3.960 0.001 0.000 0.296 407 G HA3 0.469 4.429 3.960 0.001 0.000 0.296 407 G C -1.616 173.351 174.900 0.112 0.000 1.436 407 G CA -0.610 44.614 45.100 0.207 0.000 0.928 407 G HN 0.586 nan 8.290 nan 0.000 0.520 408 I N 1.120 121.718 120.570 0.046 0.000 2.466 408 I HA 0.821 4.992 4.170 0.001 0.000 0.289 408 I C -0.025 176.065 176.117 -0.045 0.000 1.026 408 I CA -0.178 61.119 61.300 -0.004 0.000 1.078 408 I CB 1.749 39.743 38.000 -0.010 0.000 1.249 408 I HN 1.189 nan 8.210 nan 0.000 0.429 409 G N 5.156 113.924 108.800 -0.054 0.000 2.347 409 G HA2 0.176 4.137 3.960 0.001 0.000 0.303 409 G HA3 0.176 4.137 3.960 0.001 0.000 0.303 409 G C -1.390 173.516 174.900 0.009 0.000 1.481 409 G CA -0.974 44.099 45.100 -0.046 0.000 0.914 409 G HN 0.442 nan 8.290 nan 0.000 0.638 410 F N 1.091 121.066 119.950 0.042 0.000 2.607 410 F HA 0.352 4.879 4.527 0.001 0.000 0.374 410 F C 1.827 177.674 175.800 0.079 0.000 1.104 410 F CA 2.533 60.573 58.000 0.067 0.000 1.296 410 F CB 1.236 40.265 39.000 0.049 0.000 1.085 410 F HN 1.621 nan 8.300 nan 0.000 0.584 411 G N 2.624 111.592 108.800 0.280 0.000 2.268 411 G HA2 -0.306 3.655 3.960 0.001 0.000 0.240 411 G HA3 -0.306 3.655 3.960 0.001 0.000 0.240 411 G C 1.124 176.119 174.900 0.159 0.000 1.010 411 G CA 0.228 45.451 45.100 0.205 0.000 0.618 411 G HN 0.457 nan 8.290 nan 0.000 0.516 412 M N 1.945 121.615 119.600 0.117 0.000 2.202 412 M HA -0.021 4.460 4.480 0.001 0.000 0.262 412 M C 2.362 178.674 176.300 0.020 0.000 1.063 412 M CA 2.182 57.535 55.300 0.089 0.000 1.097 412 M CB -1.101 31.524 32.600 0.041 0.000 1.382 412 M HN 0.650 nan 8.290 nan 0.000 0.413 413 D N 0.060 120.427 120.400 -0.055 0.000 2.123 413 D HA -0.210 4.431 4.640 0.001 0.000 0.196 413 D C 1.435 177.743 176.300 0.013 0.000 0.992 413 D CA 1.282 55.198 54.000 -0.140 0.000 0.833 413 D CB -0.470 40.219 40.800 -0.184 0.000 0.954 413 D HN 0.324 nan 8.370 nan 0.000 0.455 414 E N 0.084 120.334 120.200 0.084 0.000 2.340 414 E HA 0.045 4.396 4.350 0.001 0.000 0.194 414 E C 2.298 178.956 176.600 0.097 0.000 0.996 414 E CA 0.235 56.694 56.400 0.099 0.000 0.869 414 E CB -0.038 29.730 29.700 0.113 0.000 0.835 414 E HN 0.592 nan 8.360 nan 0.000 0.493 415 M N -0.633 119.050 119.600 0.139 0.000 2.447 415 M HA 0.064 4.545 4.480 0.001 0.000 0.264 415 M C 1.893 178.335 176.300 0.237 0.000 1.095 415 M CA 0.792 56.205 55.300 0.189 0.000 1.125 415 M CB -0.038 32.744 32.600 0.303 0.000 1.389 415 M HN -0.010 nan 8.290 nan 0.000 0.459 416 L N 1.358 122.701 121.223 0.200 0.000 2.083 416 L HA -0.139 4.202 4.340 0.001 0.000 0.209 416 L C 2.639 179.583 176.870 0.125 0.000 1.083 416 L CA 1.970 56.925 54.840 0.192 0.000 0.752 416 L CB -0.853 41.263 42.059 0.094 0.000 0.899 416 L HN 0.475 nan 8.230 nan 0.000 0.433 417 Q N -0.416 119.420 119.800 0.059 0.000 2.112 417 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 417 Q C 2.106 178.098 176.000 -0.014 0.000 0.987 417 Q CA 2.215 58.032 55.803 0.022 0.000 0.858 417 Q CB -0.911 27.834 28.738 0.012 0.000 0.905 417 Q HN 0.528 nan 8.270 nan 0.000 0.420 418 G N -1.102 107.645 108.800 -0.087 0.000 2.421 418 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 418 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 418 G C 1.003 175.798 174.900 -0.176 0.000 1.171 418 G CA 0.721 45.704 45.100 -0.194 0.000 0.775 418 G HN 0.399 nan 8.290 nan 0.000 0.543 419 F N 1.836 121.737 119.950 -0.081 0.000 2.250 419 F HA 0.047 4.575 4.527 0.001 0.000 0.301 419 F C 2.914 178.703 175.800 -0.018 0.000 1.077 419 F CA 0.670 58.624 58.000 -0.078 0.000 1.348 419 F CB -0.317 38.598 39.000 -0.141 0.000 1.040 419 F HN 0.255 nan 8.300 nan 0.000 0.509 420 A N -0.482 122.418 122.820 0.133 0.000 1.930 420 A HA -0.031 4.290 4.320 0.001 0.000 0.215 420 A C 2.368 179.976 177.584 0.041 0.000 1.176 420 A CA 1.271 53.345 52.037 0.062 0.000 0.632 420 A CB -1.051 17.968 19.000 0.031 0.000 0.819 420 A HN 0.143 nan 8.150 nan 0.000 0.445 421 V N 0.121 120.048 119.914 0.022 0.000 2.287 421 V HA -0.283 3.837 4.120 0.001 0.000 0.248 421 V C 3.079 179.190 176.094 0.029 0.000 1.053 421 V CA 1.989 64.292 62.300 0.005 0.000 1.027 421 V CB -1.233 30.576 31.823 -0.023 0.000 0.646 421 V HN 0.605 nan 8.190 nan 0.000 0.447 422 A N -0.176 122.681 122.820 0.062 0.000 1.883 422 A HA -0.255 4.066 4.320 0.001 0.000 0.217 422 A C 2.218 179.883 177.584 0.136 0.000 1.186 422 A CA 2.366 54.482 52.037 0.131 0.000 0.624 422 A CB -0.663 18.500 19.000 0.273 0.000 0.822 422 A HN 0.503 nan 8.150 nan 0.000 0.444 423 L N -0.523 120.775 121.223 0.125 0.000 2.012 423 L HA -0.170 4.171 4.340 0.001 0.000 0.210 423 L C 2.340 179.223 176.870 0.022 0.000 1.073 423 L CA 2.731 57.599 54.840 0.047 0.000 0.748 423 L CB -0.388 41.678 42.059 0.012 0.000 0.891 423 L HN 0.317 nan 8.230 nan 0.000 0.431 424 K N -0.305 120.107 120.400 0.020 0.000 2.074 424 K HA -0.192 4.129 4.320 0.001 0.000 0.209 424 K C 1.932 178.538 176.600 0.010 0.000 1.048 424 K CA 2.192 58.483 56.287 0.007 0.000 0.926 424 K CB -0.306 32.194 32.500 -0.000 0.000 0.713 424 K HN 0.395 nan 8.250 nan 0.000 0.444 425 M N -1.093 118.519 119.600 0.020 0.000 2.630 425 M HA 0.065 4.545 4.480 0.001 0.000 0.254 425 M C 0.697 177.010 176.300 0.021 0.000 1.092 425 M CA 1.000 56.312 55.300 0.020 0.000 1.087 425 M CB 0.141 32.758 32.600 0.028 0.000 1.453 425 M HN 0.442 nan 8.290 nan 0.000 0.509 426 G N 1.209 110.019 108.800 0.018 0.000 2.203 426 G HA2 -0.130 3.831 3.960 0.001 0.000 0.231 426 G HA3 -0.130 3.831 3.960 0.001 0.000 0.231 426 G C 0.074 174.977 174.900 0.005 0.000 1.058 426 G CA -0.076 45.028 45.100 0.006 0.000 0.781 426 G HN 0.706 nan 8.290 nan 0.000 0.496 427 A N 0.061 122.896 122.820 0.024 0.000 2.483 427 A HA 0.702 5.023 4.320 0.001 0.000 0.238 427 A C 1.093 178.635 177.584 -0.069 0.000 1.070 427 A CA 1.356 53.411 52.037 0.030 0.000 0.770 427 A CB 0.262 19.354 19.000 0.152 0.000 1.008 427 A HN 1.899 nan 8.150 nan 0.000 0.497 428 T N -0.800 113.718 114.554 -0.060 0.000 2.949 428 T HA 0.489 4.840 4.350 0.001 0.000 0.287 428 T C 0.919 175.527 174.700 -0.152 0.000 1.034 428 T CA -0.538 61.499 62.100 -0.104 0.000 1.018 428 T CB 1.253 70.094 68.868 -0.046 0.000 1.135 428 T HN 0.487 nan 8.240 nan 0.000 0.532 429 K N 0.929 121.232 120.400 -0.162 0.000 2.063 429 K HA -0.127 4.194 4.320 0.001 0.000 0.208 429 K C 2.170 178.748 176.600 -0.036 0.000 1.048 429 K CA 1.933 58.120 56.287 -0.167 0.000 0.928 429 K CB -0.621 31.794 32.500 -0.141 0.000 0.713 429 K HN 0.742 nan 8.250 nan 0.000 0.442 430 K N 0.349 120.743 120.400 -0.010 0.000 2.044 430 K HA -0.206 4.115 4.320 0.001 0.000 0.210 430 K C 1.278 177.920 176.600 0.071 0.000 1.049 430 K CA 2.169 58.470 56.287 0.023 0.000 0.927 430 K CB -0.268 32.241 32.500 0.016 0.000 0.713 430 K HN 0.216 nan 8.250 nan 0.000 0.443 431 D N -0.220 120.240 120.400 0.100 0.000 2.178 431 D HA -0.152 4.489 4.640 0.001 0.000 0.201 431 D C 1.836 178.302 176.300 0.275 0.000 0.980 431 D CA 0.965 55.061 54.000 0.161 0.000 0.842 431 D CB -0.159 40.750 40.800 0.182 0.000 0.948 431 D HN 0.214 nan 8.370 nan 0.000 0.472 432 F N 1.721 121.681 119.950 0.016 0.000 2.163 432 F HA -0.077 4.450 4.527 -0.001 0.000 0.297 432 F C 2.111 177.930 175.800 0.032 0.000 1.094 432 F CA 0.649 58.679 58.000 0.050 0.000 1.290 432 F CB -0.480 38.544 39.000 0.041 0.000 1.017 432 F HN -0.166 nan 8.300 nan 0.000 0.483 433 D N -0.352 120.160 120.400 0.187 0.000 2.178 433 D HA -0.131 4.510 4.640 0.001 0.000 0.202 433 D C 1.527 177.860 176.300 0.055 0.000 0.974 433 D CA 0.908 54.957 54.000 0.083 0.000 0.841 433 D CB -0.482 40.337 40.800 0.032 0.000 0.953 433 D HN 0.140 nan 8.370 nan 0.000 0.478 434 N N -0.096 118.639 118.700 0.059 0.000 2.515 434 N HA -0.018 4.722 4.740 0.001 0.000 0.191 434 N C -0.333 175.191 175.510 0.024 0.000 1.182 434 N CA 0.375 53.446 53.050 0.035 0.000 0.879 434 N CB 0.178 38.685 38.487 0.034 0.000 0.984 434 N HN 0.056 nan 8.380 nan 0.000 0.453 435 T N 0.092 114.659 114.554 0.022 0.000 2.829 435 T HA 0.333 4.684 4.350 0.001 0.000 0.282 435 T C 0.321 175.017 174.700 -0.005 0.000 0.990 435 T CA -0.556 61.539 62.100 -0.008 0.000 1.028 435 T CB 2.379 71.219 68.868 -0.046 0.000 0.951 435 T HN -0.289 nan 8.240 nan 0.000 0.460 436 V N 3.211 123.118 119.914 -0.012 0.000 2.521 436 V HA 0.395 4.516 4.120 0.001 0.000 0.286 436 V C 0.993 177.083 176.094 -0.005 0.000 1.034 436 V CA -0.553 61.742 62.300 -0.008 0.000 1.045 436 V CB 0.398 32.215 31.823 -0.010 0.000 0.974 436 V HN 1.128 nan 8.190 nan 0.000 0.480 437 A N 6.636 129.460 122.820 0.006 0.000 2.409 437 A HA 0.543 4.864 4.320 0.001 0.000 0.246 437 A C -0.138 177.462 177.584 0.027 0.000 1.099 437 A CA -0.075 51.975 52.037 0.022 0.000 0.789 437 A CB 0.122 19.140 19.000 0.030 0.000 1.053 437 A HN 0.746 nan 8.150 nan 0.000 0.503 438 I N 0.361 120.955 120.570 0.041 0.000 2.418 438 I HA 0.300 4.470 4.170 0.001 0.000 0.287 438 I C -0.600 175.565 176.117 0.079 0.000 1.008 438 I CA -0.230 61.095 61.300 0.041 0.000 1.104 438 I CB 1.645 39.653 38.000 0.013 0.000 1.264 438 I HN 0.838 nan 8.210 nan 0.000 0.438 439 H N 7.465 126.526 119.070 -0.016 0.000 2.572 439 H HA 0.616 5.173 4.556 0.002 0.000 0.359 439 H C -2.513 172.808 175.328 -0.011 0.000 1.134 439 H CA -1.575 54.462 56.048 -0.020 0.000 1.187 439 H CB 1.932 31.680 29.762 -0.023 0.000 1.597 439 H HN 0.316 nan 8.280 nan 0.000 0.524 440 P HA 0.275 nan 4.420 nan 0.000 0.300 440 P C -1.208 175.947 177.300 -0.241 0.000 1.356 440 P CA -0.611 62.080 63.100 -0.682 0.000 0.823 440 P CB 1.255 32.527 31.700 -0.714 0.000 0.934 441 T N -1.593 112.876 114.554 -0.142 0.000 2.864 441 T HA 0.682 5.033 4.350 0.001 0.000 0.289 441 T C 0.769 175.460 174.700 -0.015 0.000 1.082 441 T CA -0.318 61.759 62.100 -0.038 0.000 1.009 441 T CB 1.605 70.477 68.868 0.006 0.000 1.234 441 T HN 0.119 nan 8.240 nan 0.000 0.526 442 A N 0.184 123.048 122.820 0.073 0.000 1.984 442 A HA 0.525 4.845 4.320 0.001 0.000 0.214 442 A C 2.464 180.103 177.584 0.091 0.000 1.173 442 A CA 1.118 53.234 52.037 0.131 0.000 0.673 442 A CB -1.300 17.877 19.000 0.295 0.000 0.830 442 A HN 1.259 nan 8.150 nan 0.000 0.453 443 A N 1.407 124.313 122.820 0.144 0.000 1.940 443 A HA -0.238 4.083 4.320 0.001 0.000 0.219 443 A C 1.924 179.645 177.584 0.227 0.000 1.176 443 A CA 1.838 54.031 52.037 0.259 0.000 0.631 443 A CB -0.735 18.424 19.000 0.265 0.000 0.814 443 A HN 0.791 nan 8.150 nan 0.000 0.446 444 E N -0.319 119.942 120.200 0.103 0.000 2.267 444 E HA -0.245 4.106 4.350 0.001 0.000 0.197 444 E C 1.237 177.853 176.600 0.027 0.000 0.998 444 E CA 1.210 57.655 56.400 0.075 0.000 0.830 444 E CB -0.365 29.358 29.700 0.038 0.000 0.751 444 E HN 0.574 nan 8.360 nan 0.000 0.491 445 E N 0.186 120.336 120.200 -0.085 0.000 2.209 445 E HA -0.159 4.192 4.350 0.001 0.000 0.196 445 E C 1.470 178.015 176.600 -0.092 0.000 0.993 445 E CA 0.835 57.133 56.400 -0.171 0.000 0.819 445 E CB -0.231 29.284 29.700 -0.310 0.000 0.745 445 E HN 0.425 nan 8.360 nan 0.000 0.477 446 F N -0.100 119.869 119.950 0.033 0.000 2.615 446 F HA -0.065 4.465 4.527 0.004 0.000 0.297 446 F C 2.151 178.025 175.800 0.123 0.000 1.124 446 F CA 0.459 58.466 58.000 0.012 0.000 1.451 446 F CB 0.042 38.846 39.000 -0.326 0.000 1.103 446 F HN -0.110 nan 8.300 nan 0.000 0.569 447 V N -3.374 116.683 119.914 0.238 0.000 3.621 447 V HA 0.187 4.308 4.120 0.001 0.000 0.285 447 V C 0.937 177.086 176.094 0.092 0.000 1.346 447 V CA 1.067 63.470 62.300 0.171 0.000 1.104 447 V CB -0.873 31.009 31.823 0.098 0.000 0.913 447 V HN 0.312 nan 8.190 nan 0.000 0.432 448 T N -3.317 111.272 114.554 0.057 0.000 3.288 448 T HA 0.466 4.816 4.350 0.001 0.000 0.293 448 T C 0.096 174.790 174.700 -0.010 0.000 1.008 448 T CA -0.193 61.912 62.100 0.009 0.000 0.929 448 T CB -0.017 68.845 68.868 -0.011 0.000 1.152 448 T HN 0.297 nan 8.240 nan 0.000 0.517 449 M N 2.278 121.872 119.600 -0.010 0.000 2.242 449 M HA 0.454 4.935 4.480 0.001 0.000 0.344 449 M C 0.307 176.552 176.300 -0.092 0.000 1.140 449 M CA -0.255 55.027 55.300 -0.030 0.000 1.160 449 M CB 0.888 33.480 32.600 -0.014 0.000 1.491 449 M HN 0.297 nan 8.290 nan 0.000 0.459 450 R N 0.000 120.509 120.500 0.014 0.000 2.786 450 R HA 0.000 4.341 4.340 0.001 0.000 0.208 450 R CA 0.000 56.141 56.100 0.068 0.000 0.921 450 R CB 0.000 30.332 30.300 0.054 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535