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 2huu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEYKVTPPAV LREPLVTPNK LLMGPGPSNA PQRVLDAMSR PILGHLHPET DATA SEQUENCE LKIMDDIKEG VRYLFQTNNI ATFCLSASGH GGMEATLCNL LEDGDVILIG DATA SEQUENCE HTGHWGDRSA DMATRYGADV RVVKSKVGQS LSLDEIRDAL LIHKPSVLFL DATA SEQUENCE TQGDSSTGVL QGLEGVGALC HQHNCLLIVD TVASLGGAPM FMDRWEIDAM DATA SEQUENCE YTGSQXVLGA PPGITPVSFS HRAVERYKRR NTKVKVYYWD MSLVGDYWGC DATA SEQUENCE FGRPRIYHHT ISSTLLYGLR EAIAMACEEG LPALIARHED CAKRLYRGLQ DATA SEQUENCE DAGFELYADP KDRLSTVTTI KVPQGVDWLK AAQYAMKTYL VEISGGLGPT DATA SEQUENCE AGQVFRIGLM GQNATTERVD RVLQVFQEAV AAVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 E N 2.947 123.108 120.200 -0.066 0.000 2.174 2 E HA 0.548 4.901 4.350 0.004 0.000 0.282 2 E C -1.872 174.614 176.600 -0.190 0.000 0.992 2 E CA 0.010 56.395 56.400 -0.026 0.000 0.803 2 E CB 0.786 30.470 29.700 -0.027 0.000 1.090 2 E HN 0.540 nan 8.360 nan 0.000 0.396 3 Y N 4.375 124.675 120.300 0.000 0.000 2.575 3 Y HA 0.177 4.727 4.550 -0.000 0.000 0.326 3 Y C 1.036 176.936 175.900 0.001 0.000 0.979 3 Y CA -0.672 57.429 58.100 0.001 0.000 1.286 3 Y CB 1.293 39.753 38.460 0.001 0.000 1.093 3 Y HN 0.611 nan 8.280 nan 0.000 0.501 4 K N 0.093 120.534 120.400 0.068 0.000 2.280 4 K HA 0.020 4.342 4.320 0.004 0.000 0.202 4 K C -0.265 176.371 176.600 0.061 0.000 1.047 4 K CA 0.917 57.233 56.287 0.049 0.000 0.942 4 K CB 0.099 32.607 32.500 0.014 0.000 0.739 4 K HN 0.314 nan 8.250 nan 0.000 0.457 5 V N 2.601 122.566 119.914 0.085 0.000 2.435 5 V HA 0.199 4.322 4.120 0.004 0.000 0.290 5 V C 0.088 176.230 176.094 0.081 0.000 1.030 5 V CA -0.786 61.556 62.300 0.070 0.000 0.881 5 V CB 1.429 33.288 31.823 0.060 0.000 0.983 5 V HN 0.428 nan 8.190 nan 0.000 0.445 6 T N 2.416 116.999 114.554 0.048 0.000 2.945 6 T HA 0.654 5.006 4.350 0.004 0.000 0.286 6 T C -2.747 171.960 174.700 0.011 0.000 1.025 6 T CA -2.208 59.909 62.100 0.029 0.000 1.039 6 T CB 1.401 70.282 68.868 0.022 0.000 1.068 6 T HN 0.459 nan 8.240 nan 0.000 0.497 7 P HA 0.264 nan 4.420 nan 0.000 0.262 7 P C -2.452 174.847 177.300 -0.002 0.000 1.199 7 P CA -0.769 62.324 63.100 -0.011 0.000 0.763 7 P CB -0.761 30.923 31.700 -0.026 0.000 0.790 8 P HA 0.061 nan 4.420 nan 0.000 0.267 8 P C 0.711 178.013 177.300 0.003 0.000 1.209 8 P CA 0.044 63.147 63.100 0.005 0.000 0.763 8 P CB 0.655 32.360 31.700 0.008 0.000 0.816 9 A N 3.753 126.575 122.820 0.003 0.000 1.940 9 A HA -0.179 4.143 4.320 0.004 0.000 0.219 9 A C 2.190 179.776 177.584 0.004 0.000 1.176 9 A CA 1.707 53.745 52.037 0.003 0.000 0.631 9 A CB -1.430 17.572 19.000 0.003 0.000 0.814 9 A HN 0.405 nan 8.150 nan 0.000 0.446 10 V N -0.049 119.868 119.914 0.006 0.000 2.370 10 V HA -0.293 3.830 4.120 0.004 0.000 0.252 10 V C 2.434 178.532 176.094 0.007 0.000 1.068 10 V CA 2.264 64.569 62.300 0.007 0.000 1.061 10 V CB -0.473 31.355 31.823 0.008 0.000 0.656 10 V HN 0.624 nan 8.190 nan 0.000 0.455 11 L N -1.078 120.149 121.223 0.007 0.000 2.478 11 L HA -0.023 4.319 4.340 0.004 0.000 0.223 11 L C 2.458 179.331 176.870 0.005 0.000 1.140 11 L CA 0.742 55.586 54.840 0.007 0.000 0.842 11 L CB -0.408 41.655 42.059 0.007 0.000 0.953 11 L HN 0.244 nan 8.230 nan 0.000 0.452 12 R N -0.361 120.142 120.500 0.004 0.000 2.235 12 R HA -0.013 4.330 4.340 0.004 0.000 0.213 12 R C 0.312 176.615 176.300 0.004 0.000 1.059 12 R CA 0.238 56.339 56.100 0.003 0.000 0.997 12 R CB 0.001 30.302 30.300 0.001 0.000 0.884 12 R HN 0.237 nan 8.270 nan 0.000 0.462 13 E N 1.850 122.053 120.200 0.006 0.000 2.390 13 E HA 0.109 4.461 4.350 0.004 0.000 0.261 13 E C -1.991 174.613 176.600 0.008 0.000 1.076 13 E CA -1.982 54.422 56.400 0.006 0.000 0.905 13 E CB 0.057 29.761 29.700 0.007 0.000 0.984 13 E HN 0.058 nan 8.360 nan 0.000 0.427 14 P HA 0.070 nan 4.420 nan 0.000 0.272 14 P C 0.076 177.384 177.300 0.012 0.000 1.223 14 P CA -0.314 62.792 63.100 0.010 0.000 0.784 14 P CB 0.767 32.473 31.700 0.010 0.000 0.923 15 L N 2.254 123.486 121.223 0.014 0.000 2.462 15 L HA 0.137 4.479 4.340 0.004 0.000 0.272 15 L C -0.063 176.818 176.870 0.017 0.000 1.166 15 L CA -0.120 54.730 54.840 0.017 0.000 0.880 15 L CB 0.703 42.774 42.059 0.020 0.000 1.142 15 L HN 0.142 nan 8.230 nan 0.000 0.473 16 V N 5.299 125.224 119.914 0.018 0.000 2.409 16 V HA 0.472 4.595 4.120 0.004 0.000 0.291 16 V C 0.024 176.130 176.094 0.021 0.000 1.020 16 V CA -0.070 62.241 62.300 0.018 0.000 0.848 16 V CB 1.935 33.766 31.823 0.015 0.000 0.990 16 V HN 0.892 nan 8.190 nan 0.000 0.430 17 T N 4.379 118.946 114.554 0.022 0.000 3.226 17 T HA 0.589 4.941 4.350 0.004 0.000 0.378 17 T C -2.373 172.342 174.700 0.025 0.000 1.380 17 T CA -1.193 60.922 62.100 0.026 0.000 1.396 17 T CB 0.594 69.480 68.868 0.029 0.000 1.044 17 T HN 0.591 nan 8.240 nan 0.000 0.586 18 P HA 0.279 nan 4.420 nan 0.000 0.269 18 P C -0.233 177.083 177.300 0.027 0.000 1.209 18 P CA -0.492 62.622 63.100 0.023 0.000 0.776 18 P CB 0.474 32.187 31.700 0.022 0.000 0.876 19 N N 2.671 121.387 118.700 0.026 0.000 2.420 19 N HA 0.124 4.866 4.740 0.004 0.000 0.249 19 N C -0.648 174.881 175.510 0.032 0.000 1.033 19 N CA -0.023 53.044 53.050 0.028 0.000 0.944 19 N CB 0.316 38.818 38.487 0.025 0.000 1.113 19 N HN 0.295 nan 8.380 nan 0.000 0.502 20 K N 1.796 122.217 120.400 0.036 0.000 2.281 20 K HA 0.389 4.711 4.320 0.004 0.000 0.242 20 K C -0.705 175.918 176.600 0.039 0.000 0.971 20 K CA -1.009 55.303 56.287 0.041 0.000 0.834 20 K CB 2.003 34.531 32.500 0.046 0.000 1.181 20 K HN 0.208 nan 8.250 nan 0.000 0.435 21 L N 3.158 124.405 121.223 0.040 0.000 2.268 21 L HA 0.239 4.582 4.340 0.004 0.000 0.289 21 L C -0.992 175.899 176.870 0.035 0.000 1.064 21 L CA 0.014 54.872 54.840 0.030 0.000 0.824 21 L CB 0.094 42.165 42.059 0.020 0.000 1.202 21 L HN 0.455 nan 8.230 nan 0.000 0.433 22 L N 6.903 128.146 121.223 0.034 0.000 2.358 22 L HA 0.224 4.566 4.340 0.004 0.000 0.274 22 L C 0.507 177.396 176.870 0.032 0.000 1.136 22 L CA -0.018 54.846 54.840 0.041 0.000 0.970 22 L CB 0.165 42.251 42.059 0.045 0.000 1.314 22 L HN 0.648 nan 8.230 nan 0.000 0.427 23 M N 1.123 120.740 119.600 0.030 0.000 2.549 23 M HA 0.230 4.713 4.480 0.004 0.000 0.273 23 M C 0.975 177.284 176.300 0.014 0.000 1.213 23 M CA -0.076 55.230 55.300 0.010 0.000 0.976 23 M CB -0.035 32.558 32.600 -0.011 0.000 1.457 23 M HN 0.453 nan 8.290 nan 0.000 0.485 24 G N 1.917 110.741 108.800 0.039 0.000 2.508 24 G HA2 0.323 4.285 3.960 0.004 0.000 0.278 24 G HA3 0.323 4.285 3.960 0.004 0.000 0.278 24 G C -1.937 172.985 174.900 0.036 0.000 1.389 24 G CA -0.556 44.571 45.100 0.046 0.000 1.050 24 G HN 0.168 nan 8.290 nan 0.000 0.522 25 P HA 0.262 nan 4.420 nan 0.000 0.256 25 P C 0.281 177.611 177.300 0.050 0.000 1.384 25 P CA 0.644 63.769 63.100 0.043 0.000 0.879 25 P CB 0.358 32.089 31.700 0.052 0.000 1.403 26 G N 0.765 109.598 108.800 0.054 0.000 2.379 26 G HA2 0.131 4.094 3.960 0.004 0.000 0.609 26 G HA3 0.131 4.094 3.960 0.004 0.000 0.609 26 G C -3.377 171.565 174.900 0.069 0.000 1.484 26 G CA -0.982 44.151 45.100 0.055 0.000 0.921 26 G HN -0.123 nan 8.290 nan 0.000 0.658 27 P HA 0.542 nan 4.420 nan 0.000 0.274 27 P C 0.343 177.672 177.300 0.050 0.000 1.237 27 P CA -0.303 62.831 63.100 0.057 0.000 0.793 27 P CB 1.136 32.872 31.700 0.060 0.000 0.977 28 S N 0.144 115.871 115.700 0.045 0.000 2.687 28 S HA 0.312 4.784 4.470 0.004 0.000 0.283 28 S C 0.093 174.718 174.600 0.040 0.000 1.170 28 S CA -0.976 57.249 58.200 0.042 0.000 1.008 28 S CB 0.375 63.602 63.200 0.044 0.000 1.026 28 S HN 0.344 nan 8.310 nan 0.000 0.541 29 N N 1.288 120.008 118.700 0.035 0.000 2.447 29 N HA 0.226 4.968 4.740 0.004 0.000 0.263 29 N C 0.069 175.600 175.510 0.034 0.000 1.226 29 N CA 0.122 53.192 53.050 0.032 0.000 0.906 29 N CB 0.655 39.157 38.487 0.025 0.000 1.060 29 N HN 0.836 nan 8.380 nan 0.000 0.468 30 A N 4.523 127.365 122.820 0.037 0.000 2.440 30 A HA 0.289 4.611 4.320 0.004 0.000 0.251 30 A C -1.981 175.623 177.584 0.034 0.000 1.089 30 A CA -1.035 51.026 52.037 0.039 0.000 0.779 30 A CB -0.020 19.006 19.000 0.044 0.000 1.022 30 A HN 0.427 nan 8.150 nan 0.000 0.492 31 P HA 0.109 nan 4.420 nan 0.000 0.269 31 P C 0.498 177.815 177.300 0.028 0.000 1.215 31 P CA -0.141 62.975 63.100 0.027 0.000 0.780 31 P CB 0.574 32.290 31.700 0.027 0.000 0.898 32 Q N 2.531 122.345 119.800 0.023 0.000 2.181 32 Q HA -0.208 4.135 4.340 0.004 0.000 0.205 32 Q C 2.129 178.143 176.000 0.024 0.000 0.980 32 Q CA 1.736 57.552 55.803 0.023 0.000 0.862 32 Q CB -0.487 28.261 28.738 0.017 0.000 0.905 32 Q HN 0.326 nan 8.270 nan 0.000 0.429 33 R N -0.544 119.969 120.500 0.022 0.000 2.081 33 R HA -0.128 4.214 4.340 0.004 0.000 0.235 33 R C 2.104 178.424 176.300 0.033 0.000 1.131 33 R CA 1.627 57.739 56.100 0.022 0.000 0.960 33 R CB -0.432 29.879 30.300 0.017 0.000 0.856 33 R HN 0.346 nan 8.270 nan 0.000 0.436 34 V N -0.202 119.736 119.914 0.040 0.000 2.453 34 V HA -0.108 4.014 4.120 0.004 0.000 0.247 34 V C 1.997 178.129 176.094 0.063 0.000 1.048 34 V CA 1.399 63.732 62.300 0.056 0.000 1.049 34 V CB -0.336 31.522 31.823 0.059 0.000 0.672 34 V HN 0.303 nan 8.190 nan 0.000 0.457 35 L N 0.327 121.581 121.223 0.052 0.000 2.017 35 L HA -0.129 4.213 4.340 0.004 0.000 0.208 35 L C 2.673 179.575 176.870 0.053 0.000 1.073 35 L CA 2.149 57.021 54.840 0.053 0.000 0.745 35 L CB -1.023 41.062 42.059 0.043 0.000 0.894 35 L HN 0.303 nan 8.230 nan 0.000 0.432 36 D N 0.460 120.884 120.400 0.041 0.000 2.123 36 D HA -0.176 4.466 4.640 0.004 0.000 0.196 36 D C 2.243 178.566 176.300 0.039 0.000 0.992 36 D CA 1.582 55.602 54.000 0.033 0.000 0.833 36 D CB -0.122 40.689 40.800 0.019 0.000 0.954 36 D HN 0.323 nan 8.370 nan 0.000 0.455 37 A N 0.583 123.431 122.820 0.047 0.000 2.024 37 A HA -0.139 4.184 4.320 0.004 0.000 0.220 37 A C 2.107 179.776 177.584 0.142 0.000 1.164 37 A CA 1.091 53.160 52.037 0.055 0.000 0.643 37 A CB -0.545 18.498 19.000 0.071 0.000 0.806 37 A HN 0.202 nan 8.150 nan 0.000 0.451 38 M N -0.785 118.906 119.600 0.152 0.000 2.618 38 M HA 0.053 4.535 4.480 0.004 0.000 0.240 38 M C 1.448 177.843 176.300 0.158 0.000 1.123 38 M CA 0.373 55.788 55.300 0.192 0.000 1.060 38 M CB 0.085 32.762 32.600 0.128 0.000 1.535 38 M HN 0.278 nan 8.290 nan 0.000 0.507 39 S N 0.182 115.950 115.700 0.113 0.000 2.558 39 S HA 0.129 4.601 4.470 0.004 0.000 0.217 39 S C 0.714 175.365 174.600 0.084 0.000 0.975 39 S CA -0.050 58.202 58.200 0.086 0.000 0.912 39 S CB 0.066 63.296 63.200 0.050 0.000 0.776 39 S HN 0.421 nan 8.310 nan 0.000 0.526 40 R N 2.644 123.198 120.500 0.089 0.000 2.694 40 R HA 0.196 4.539 4.340 0.004 0.000 0.268 40 R C -2.591 173.787 176.300 0.130 0.000 1.061 40 R CA -1.242 54.858 56.100 -0.000 0.000 1.133 40 R CB -1.094 29.018 30.300 -0.313 0.000 1.020 40 R HN 0.126 nan 8.270 nan 0.000 0.475 41 P HA 0.048 nan 4.420 nan 0.000 0.269 41 P C 0.111 177.545 177.300 0.224 0.000 1.215 41 P CA -0.213 62.956 63.100 0.115 0.000 0.780 41 P CB 0.459 32.195 31.700 0.060 0.000 0.898 42 I N 1.915 122.586 120.570 0.168 0.000 2.752 42 I HA 0.055 4.228 4.170 0.004 0.000 0.287 42 I C 1.019 177.208 176.117 0.119 0.000 1.188 42 I CA 0.147 61.533 61.300 0.142 0.000 1.427 42 I CB -0.791 37.248 38.000 0.065 0.000 1.365 42 I HN 0.278 nan 8.210 nan 0.000 0.585 43 L N 3.808 125.092 121.223 0.102 0.000 2.330 43 L HA 0.577 4.920 4.340 0.004 0.000 0.271 43 L C 0.801 177.540 176.870 -0.219 0.000 1.013 43 L CA -0.818 54.022 54.840 -0.000 0.000 0.816 43 L CB 1.805 43.926 42.059 0.102 0.000 1.287 43 L HN 0.706 nan 8.230 nan 0.000 0.435 44 G N -0.642 107.722 108.800 -0.727 0.000 2.441 44 G HA2 0.054 4.016 3.960 0.004 0.000 0.243 44 G HA3 0.054 4.016 3.960 0.004 0.000 0.243 44 G C 0.930 175.510 174.900 -0.532 0.000 1.281 44 G CA -0.220 44.295 45.100 -0.976 0.000 0.854 44 G HN 0.917 nan 8.290 nan 0.000 0.560 45 H N 1.340 120.288 119.070 -0.203 0.000 2.456 45 H HA -0.023 4.535 4.556 0.004 0.000 0.296 45 H C 1.447 176.829 175.328 0.090 0.000 1.079 45 H CA 0.883 56.917 56.048 -0.023 0.000 1.322 45 H CB 0.018 29.784 29.762 0.008 0.000 1.388 45 H HN 0.379 nan 8.280 nan 0.000 0.538 46 L N 0.991 122.058 121.223 -0.260 0.000 2.857 46 L HA 0.180 4.522 4.340 0.004 0.000 0.249 46 L C 0.239 177.161 176.870 0.087 0.000 1.172 46 L CA -0.203 54.639 54.840 0.003 0.000 0.980 46 L CB 0.076 42.129 42.059 -0.009 0.000 1.299 46 L HN 0.203 nan 8.230 nan 0.000 0.535 47 H N 0.537 119.543 119.070 -0.107 0.000 2.707 47 H HA 0.020 4.579 4.556 0.004 0.000 0.359 47 H C -1.393 173.903 175.328 -0.053 0.000 1.113 47 H CA -1.740 54.264 56.048 -0.073 0.000 1.422 47 H CB 1.036 30.764 29.762 -0.057 0.000 1.443 47 H HN -0.111 nan 8.280 nan 0.000 0.591 48 P HA -0.179 nan 4.420 nan 0.000 0.216 48 P C 0.830 178.137 177.300 0.010 0.000 1.150 48 P CA 1.321 64.424 63.100 0.006 0.000 0.843 48 P CB 0.292 31.980 31.700 -0.020 0.000 0.787 49 E N -1.368 118.856 120.200 0.040 0.000 2.150 49 E HA -0.097 4.256 4.350 0.004 0.000 0.193 49 E C 1.929 178.549 176.600 0.034 0.000 0.985 49 E CA 1.370 57.791 56.400 0.034 0.000 0.814 49 E CB -1.141 28.590 29.700 0.052 0.000 0.752 49 E HN 0.231 nan 8.360 nan 0.000 0.466 50 T N 0.906 115.484 114.554 0.040 0.000 2.737 50 T HA -0.057 4.295 4.350 0.004 0.000 0.265 50 T C 1.821 176.452 174.700 -0.114 0.000 1.038 50 T CA 0.785 62.878 62.100 -0.012 0.000 1.144 50 T CB -0.203 68.651 68.868 -0.025 0.000 0.866 50 T HN 0.081 nan 8.240 nan 0.000 0.434 51 L N 0.779 121.934 121.223 -0.112 0.000 2.083 51 L HA -0.100 4.243 4.340 0.004 0.000 0.209 51 L C 2.628 179.411 176.870 -0.144 0.000 1.083 51 L CA 1.151 55.882 54.840 -0.182 0.000 0.752 51 L CB -0.518 41.474 42.059 -0.113 0.000 0.899 51 L HN 0.204 nan 8.230 nan 0.000 0.433 52 K N 1.358 121.712 120.400 -0.076 0.000 2.026 52 K HA -0.143 4.179 4.320 0.004 0.000 0.208 52 K C 1.851 178.424 176.600 -0.046 0.000 1.048 52 K CA 1.583 57.840 56.287 -0.050 0.000 0.929 52 K CB -0.399 32.085 32.500 -0.026 0.000 0.713 52 K HN 0.156 nan 8.250 nan 0.000 0.439 53 I N 0.407 120.955 120.570 -0.036 0.000 2.163 53 I HA -0.327 3.845 4.170 0.004 0.000 0.243 53 I C 2.426 178.516 176.117 -0.046 0.000 1.085 53 I CA 1.712 63.007 61.300 -0.009 0.000 1.347 53 I CB -0.251 37.779 38.000 0.050 0.000 1.044 53 I HN 0.223 nan 8.210 nan 0.000 0.408 54 M N -0.048 119.438 119.600 -0.190 0.000 2.117 54 M HA -0.231 4.252 4.480 0.004 0.000 0.262 54 M C 1.778 178.053 176.300 -0.042 0.000 1.065 54 M CA 1.671 56.769 55.300 -0.338 0.000 1.114 54 M CB -0.459 31.546 32.600 -0.993 0.000 1.361 54 M HN 0.158 nan 8.290 nan 0.000 0.408 55 D N 0.500 120.862 120.400 -0.064 0.000 2.117 55 D HA -0.143 4.500 4.640 0.004 0.000 0.197 55 D C 1.607 177.926 176.300 0.032 0.000 0.987 55 D CA 1.228 55.231 54.000 0.005 0.000 0.829 55 D CB -0.380 40.404 40.800 -0.025 0.000 0.961 55 D HN 0.291 nan 8.370 nan 0.000 0.460 56 D N 0.195 120.606 120.400 0.018 0.000 2.117 56 D HA -0.073 4.570 4.640 0.004 0.000 0.198 56 D C 2.291 178.615 176.300 0.040 0.000 0.982 56 D CA 0.319 54.331 54.000 0.020 0.000 0.828 56 D CB -0.302 40.505 40.800 0.012 0.000 0.967 56 D HN 0.246 nan 8.370 nan 0.000 0.464 57 I N 0.931 121.549 120.570 0.079 0.000 2.194 57 I HA -0.309 3.864 4.170 0.004 0.000 0.246 57 I C 2.237 178.395 176.117 0.068 0.000 1.093 57 I CA 1.302 62.665 61.300 0.104 0.000 1.355 57 I CB -0.112 38.020 38.000 0.219 0.000 1.046 57 I HN -0.031 nan 8.210 nan 0.000 0.413 58 K N 0.456 120.931 120.400 0.125 0.000 2.063 58 K HA -0.221 4.101 4.320 0.004 0.000 0.208 58 K C 2.006 178.590 176.600 -0.028 0.000 1.048 58 K CA 1.606 57.916 56.287 0.038 0.000 0.928 58 K CB -0.196 32.367 32.500 0.106 0.000 0.713 58 K HN 0.406 nan 8.250 nan 0.000 0.442 59 E N -0.169 120.032 120.200 0.001 0.000 2.077 59 E HA -0.149 4.204 4.350 0.004 0.000 0.193 59 E C 2.235 178.833 176.600 -0.002 0.000 0.989 59 E CA 1.119 57.517 56.400 -0.003 0.000 0.800 59 E CB -0.169 29.531 29.700 0.000 0.000 0.746 59 E HN 0.476 nan 8.360 nan 0.000 0.452 60 G N 1.292 110.086 108.800 -0.009 0.000 2.402 60 G HA2 -0.244 3.718 3.960 0.004 0.000 0.216 60 G HA3 -0.244 3.718 3.960 0.004 0.000 0.216 60 G C 1.763 176.633 174.900 -0.051 0.000 1.162 60 G CA 0.929 46.033 45.100 0.006 0.000 0.777 60 G HN 0.296 nan 8.290 nan 0.000 0.539 61 V N 0.261 120.060 119.914 -0.191 0.000 2.515 61 V HA -0.018 4.105 4.120 0.004 0.000 0.250 61 V C 2.574 178.379 176.094 -0.481 0.000 1.058 61 V CA 1.955 63.973 62.300 -0.469 0.000 1.064 61 V CB -0.458 30.893 31.823 -0.787 0.000 0.675 61 V HN 0.352 nan 8.190 nan 0.000 0.461 62 R N -1.164 119.184 120.500 -0.253 0.000 2.105 62 R HA -0.165 4.177 4.340 0.004 0.000 0.239 62 R C 2.262 178.536 176.300 -0.043 0.000 1.135 62 R CA 2.121 58.145 56.100 -0.127 0.000 0.967 62 R CB -0.728 29.543 30.300 -0.048 0.000 0.861 62 R HN 0.748 nan 8.270 nan 0.000 0.442 63 Y N 1.415 121.653 120.300 -0.103 0.000 2.114 63 Y HA -0.227 4.326 4.550 0.004 0.000 0.284 63 Y C 1.957 177.813 175.900 -0.072 0.000 1.143 63 Y CA 1.349 59.407 58.100 -0.069 0.000 1.135 63 Y CB -0.374 38.049 38.460 -0.062 0.000 0.980 63 Y HN -0.115 nan 8.280 nan 0.000 0.499 64 L N -0.666 120.414 121.223 -0.239 0.000 2.042 64 L HA -0.218 4.125 4.340 0.004 0.000 0.210 64 L C 2.271 179.060 176.870 -0.134 0.000 1.076 64 L CA 1.635 56.316 54.840 -0.265 0.000 0.749 64 L CB -1.701 40.306 42.059 -0.088 0.000 0.893 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 F N -0.478 119.283 119.950 -0.315 0.000 2.456 65 F HA 0.026 4.555 4.527 0.004 0.000 0.298 65 F C 1.071 176.665 175.800 -0.344 0.000 1.104 65 F CA -0.298 57.513 58.000 -0.315 0.000 1.435 65 F CB -0.489 38.365 39.000 -0.242 0.000 1.078 65 F HN 0.175 nan 8.300 nan 0.000 0.546 66 Q N 0.832 120.555 119.800 -0.128 0.000 2.457 66 Q HA -0.216 4.127 4.340 0.004 0.000 0.333 66 Q C 0.105 176.087 176.000 -0.030 0.000 1.448 66 Q CA 0.970 56.703 55.803 -0.117 0.000 0.891 66 Q CB -2.082 26.563 28.738 -0.154 0.000 1.142 66 Q HN 0.371 nan 8.270 nan 0.000 0.375 67 T N -0.808 113.753 114.554 0.012 0.000 2.903 67 T HA 0.513 4.865 4.350 0.004 0.000 0.299 67 T C 0.479 175.195 174.700 0.026 0.000 1.093 67 T CA -0.570 61.548 62.100 0.029 0.000 1.002 67 T CB 0.971 69.879 68.868 0.067 0.000 1.127 67 T HN 0.204 nan 8.240 nan 0.000 0.488 68 N N 2.683 121.402 118.700 0.032 0.000 2.214 68 N HA 0.155 4.897 4.740 0.004 0.000 0.214 68 N C -0.299 175.238 175.510 0.045 0.000 1.132 68 N CA -0.097 52.972 53.050 0.033 0.000 0.856 68 N CB 0.054 38.559 38.487 0.031 0.000 1.020 68 N HN 0.612 nan 8.380 nan 0.000 0.509 69 N N 1.507 120.240 118.700 0.056 0.000 2.411 69 N HA -0.012 4.731 4.740 0.004 0.000 0.261 69 N C 1.914 177.470 175.510 0.076 0.000 1.248 69 N CA -0.151 52.951 53.050 0.086 0.000 0.885 69 N CB 0.996 39.542 38.487 0.099 0.000 1.062 69 N HN 0.272 nan 8.380 nan 0.000 0.471 70 I N 0.068 120.700 120.570 0.103 0.000 2.361 70 I HA -0.098 4.075 4.170 0.004 0.000 0.251 70 I C 1.067 177.208 176.117 0.041 0.000 1.133 70 I CA 0.991 62.333 61.300 0.071 0.000 1.413 70 I CB -0.141 37.918 38.000 0.099 0.000 1.073 70 I HN 0.317 nan 8.210 nan 0.000 0.424 71 A N 1.850 124.764 122.820 0.156 0.000 3.077 71 A HA 0.405 4.727 4.320 0.004 0.000 0.255 71 A C 0.052 177.746 177.584 0.184 0.000 1.728 71 A CA -0.111 52.072 52.037 0.244 0.000 1.383 71 A CB -1.059 18.248 19.000 0.511 0.000 1.097 71 A HN 0.429 nan 8.150 nan 0.000 0.634 72 T N 1.832 116.423 114.554 0.061 0.000 2.786 72 T HA 0.668 5.020 4.350 0.004 0.000 0.283 72 T C -0.523 174.089 174.700 -0.147 0.000 0.992 72 T CA -0.157 61.847 62.100 -0.159 0.000 0.954 72 T CB 0.390 69.170 68.868 -0.147 0.000 0.934 72 T HN 0.561 nan 8.240 nan 0.000 0.440 73 F N -0.610 119.097 119.950 -0.404 0.000 3.215 73 F HA 0.833 5.363 4.527 0.004 0.000 0.326 73 F C -1.243 173.943 175.800 -1.024 0.000 1.189 73 F CA -1.501 55.966 58.000 -0.888 0.000 0.905 73 F CB 0.522 38.906 39.000 -1.026 0.000 1.485 73 F HN 0.408 nan 8.300 nan 0.000 0.508 74 C N 1.144 119.615 119.300 -1.381 0.000 2.614 74 C HA 0.796 5.259 4.460 0.004 0.000 0.320 74 C C -0.425 174.437 174.990 -0.213 0.000 1.200 74 C CA -0.826 57.828 59.018 -0.606 0.000 1.700 74 C CB 1.566 29.118 27.740 -0.313 0.000 2.275 74 C HN 0.653 nan 8.230 nan 0.000 0.492 75 L N 1.665 122.884 121.223 -0.005 0.000 2.309 75 L HA 0.329 4.671 4.340 0.004 0.000 0.282 75 L C 0.527 177.528 176.870 0.218 0.000 1.036 75 L CA 0.150 55.076 54.840 0.144 0.000 0.806 75 L CB 1.456 43.580 42.059 0.109 0.000 1.220 75 L HN 0.695 nan 8.230 nan 0.000 0.429 76 S N 3.124 118.977 115.700 0.255 0.000 4.175 76 S HA 0.522 4.994 4.470 0.004 0.000 0.193 76 S C 0.086 174.935 174.600 0.415 0.000 1.373 76 S CA -0.292 58.103 58.200 0.326 0.000 0.908 76 S CB -0.479 62.926 63.200 0.341 0.000 1.547 76 S HN 0.650 nan 8.310 nan 0.000 0.440 77 A N 1.408 124.438 122.820 0.349 0.000 2.597 77 A HA 0.720 5.043 4.320 0.004 0.000 0.292 77 A C 0.103 177.822 177.584 0.225 0.000 1.057 77 A CA -0.843 51.413 52.037 0.366 0.000 0.674 77 A CB 0.448 19.759 19.000 0.518 0.000 1.278 77 A HN 0.513 nan 8.150 nan 0.000 0.416 78 S N 0.098 115.922 115.700 0.208 0.000 2.626 78 S HA 0.453 4.926 4.470 0.004 0.000 0.257 78 S C 1.452 176.131 174.600 0.131 0.000 1.288 78 S CA 0.441 58.741 58.200 0.168 0.000 0.980 78 S CB 0.486 63.799 63.200 0.190 0.000 0.975 78 S HN 2.164 nan 8.310 nan 0.000 0.577 79 G N -0.253 108.613 108.800 0.109 0.000 2.475 79 G HA2 -0.218 3.744 3.960 0.004 0.000 0.220 79 G HA3 -0.218 3.744 3.960 0.004 0.000 0.220 79 G C 1.133 175.998 174.900 -0.057 0.000 1.125 79 G CA 1.165 46.286 45.100 0.034 0.000 0.755 79 G HN 0.909 nan 8.290 nan 0.000 0.565 80 H N 0.105 119.186 119.070 0.018 0.000 2.387 80 H HA -0.024 4.535 4.556 0.005 0.000 0.299 80 H C 2.791 178.018 175.328 -0.167 0.000 1.099 80 H CA 1.434 57.487 56.048 0.009 0.000 1.315 80 H CB -0.227 29.604 29.762 0.115 0.000 1.380 80 H HN 0.358 nan 8.280 nan 0.000 0.513 81 G N -0.603 108.160 108.800 -0.063 0.000 2.432 81 G HA2 -0.217 3.746 3.960 0.004 0.000 0.219 81 G HA3 -0.217 3.746 3.960 0.004 0.000 0.219 81 G C 2.007 176.515 174.900 -0.654 0.000 1.135 81 G CA 0.728 45.597 45.100 -0.384 0.000 0.767 81 G HN 0.535 nan 8.290 nan 0.000 0.550 82 G N 0.625 109.068 108.800 -0.595 0.000 2.418 82 G HA2 -0.224 3.739 3.960 0.004 0.000 0.217 82 G HA3 -0.224 3.739 3.960 0.004 0.000 0.217 82 G C 1.743 175.852 174.900 -1.318 0.000 1.158 82 G CA 1.033 45.545 45.100 -0.980 0.000 0.771 82 G HN 0.413 nan 8.290 nan 0.000 0.545 83 M N 0.118 119.000 119.600 -1.197 0.000 2.086 83 M HA -0.043 4.440 4.480 0.004 0.000 0.261 83 M C 2.532 178.656 176.300 -0.294 0.000 1.067 83 M CA 1.444 56.426 55.300 -0.531 0.000 1.116 83 M CB -0.137 32.367 32.600 -0.160 0.000 1.348 83 M HN 0.142 nan 8.290 nan 0.000 0.407 84 E N 0.508 120.502 120.200 -0.345 0.000 2.049 84 E HA -0.223 4.129 4.350 0.004 0.000 0.198 84 E C 1.987 178.283 176.600 -0.506 0.000 1.007 84 E CA 1.777 58.001 56.400 -0.294 0.000 0.809 84 E CB -0.513 28.890 29.700 -0.495 0.000 0.749 84 E HN 0.661 nan 8.360 nan 0.000 0.450 85 A N 0.690 123.031 122.820 -0.798 0.000 1.898 85 A HA -0.130 4.192 4.320 0.004 0.000 0.216 85 A C 2.471 180.024 177.584 -0.052 0.000 1.181 85 A CA 1.925 53.679 52.037 -0.472 0.000 0.620 85 A CB -0.870 17.941 19.000 -0.314 0.000 0.819 85 A HN 0.224 nan 8.150 nan 0.000 0.442 86 T N 0.220 114.756 114.554 -0.031 0.000 2.684 86 T HA -0.098 4.255 4.350 0.004 0.000 0.267 86 T C 1.788 176.574 174.700 0.143 0.000 1.036 86 T CA 1.669 63.871 62.100 0.170 0.000 1.148 86 T CB -0.378 68.511 68.868 0.034 0.000 0.863 86 T HN 0.377 nan 8.240 nan 0.000 0.436 87 L N 0.038 121.285 121.223 0.039 0.000 2.109 87 L HA -0.033 4.309 4.340 0.004 0.000 0.207 87 L C 2.958 179.707 176.870 -0.202 0.000 1.086 87 L CA 0.733 55.583 54.840 0.017 0.000 0.760 87 L CB -0.574 41.547 42.059 0.103 0.000 0.910 87 L HN 0.419 nan 8.230 nan 0.000 0.437 88 C N 0.396 119.432 119.300 -0.440 0.000 2.446 88 C HA -0.120 4.343 4.460 0.004 0.000 0.277 88 C C 2.691 177.549 174.990 -0.220 0.000 1.275 88 C CA 0.925 59.527 59.018 -0.693 0.000 1.727 88 C CB -0.917 26.516 27.740 -0.511 0.000 2.010 88 C HN 0.524 nan 8.230 nan 0.000 0.486 89 N N 0.385 119.060 118.700 -0.042 0.000 2.216 89 N HA 0.009 4.752 4.740 0.004 0.000 0.183 89 N C 1.451 176.994 175.510 0.054 0.000 1.017 89 N CA 1.247 54.331 53.050 0.057 0.000 0.861 89 N CB -0.176 38.333 38.487 0.036 0.000 0.986 89 N HN 0.547 nan 8.380 nan 0.000 0.428 90 L N 0.553 121.814 121.223 0.063 0.000 2.640 90 L HA 0.293 4.635 4.340 0.004 0.000 0.230 90 L C 0.030 176.931 176.870 0.053 0.000 1.123 90 L CA 0.068 54.960 54.840 0.086 0.000 0.900 90 L CB 0.276 42.431 42.059 0.160 0.000 1.146 90 L HN -0.073 nan 8.230 nan 0.000 0.484 91 L N -0.010 121.222 121.223 0.015 0.000 2.346 91 L HA 0.439 4.781 4.340 0.004 0.000 0.276 91 L C -0.325 176.549 176.870 0.007 0.000 1.006 91 L CA -0.356 54.498 54.840 0.023 0.000 0.817 91 L CB 2.224 44.313 42.059 0.050 0.000 1.272 91 L HN 0.014 nan 8.230 nan 0.000 0.421 92 E N 0.836 121.047 120.200 0.019 0.000 2.281 92 E HA 0.271 4.623 4.350 0.004 0.000 0.262 92 E C -1.343 175.281 176.600 0.040 0.000 0.933 92 E CA -1.090 55.322 56.400 0.019 0.000 0.809 92 E CB 1.541 31.239 29.700 -0.002 0.000 1.242 92 E HN 0.426 nan 8.360 nan 0.000 0.418 93 D N 0.371 120.797 120.400 0.043 0.000 2.493 93 D HA 0.133 4.775 4.640 0.004 0.000 0.240 93 D C 1.061 177.383 176.300 0.037 0.000 1.142 93 D CA 1.574 55.602 54.000 0.047 0.000 0.872 93 D CB 0.778 41.602 40.800 0.041 0.000 1.173 93 D HN 0.756 nan 8.370 nan 0.000 0.467 94 G N 2.456 111.280 108.800 0.040 0.000 2.225 94 G HA2 -0.272 3.691 3.960 0.004 0.000 0.254 94 G HA3 -0.272 3.691 3.960 0.004 0.000 0.254 94 G C 0.156 175.078 174.900 0.037 0.000 0.988 94 G CA -0.007 45.113 45.100 0.034 0.000 0.625 94 G HN 0.545 nan 8.290 nan 0.000 0.527 95 D N 0.496 120.920 120.400 0.041 0.000 2.472 95 D HA 0.387 5.029 4.640 0.004 0.000 0.237 95 D C 0.719 177.047 176.300 0.046 0.000 1.141 95 D CA 0.220 54.247 54.000 0.044 0.000 0.875 95 D CB 1.451 42.280 40.800 0.047 0.000 1.192 95 D HN 0.225 nan 8.370 nan 0.000 0.450 96 V N 3.472 123.415 119.914 0.048 0.000 2.407 96 V HA 0.344 4.467 4.120 0.004 0.000 0.278 96 V C 0.277 176.398 176.094 0.045 0.000 1.037 96 V CA -0.571 61.755 62.300 0.044 0.000 0.900 96 V CB 0.754 32.610 31.823 0.055 0.000 0.983 96 V HN 0.261 nan 8.190 nan 0.000 0.459 97 I N 5.267 125.854 120.570 0.029 0.000 2.509 97 I HA 0.546 4.718 4.170 0.004 0.000 0.293 97 I C -0.686 175.428 176.117 -0.005 0.000 1.020 97 I CA -0.839 60.485 61.300 0.040 0.000 1.088 97 I CB 1.672 39.706 38.000 0.056 0.000 1.267 97 I HN 0.367 nan 8.210 nan 0.000 0.430 98 L N 6.613 127.843 121.223 0.011 0.000 2.282 98 L HA 0.576 4.919 4.340 0.004 0.000 0.288 98 L C -0.768 176.130 176.870 0.047 0.000 1.033 98 L CA -0.255 54.565 54.840 -0.032 0.000 0.807 98 L CB 0.779 42.833 42.059 -0.009 0.000 1.209 98 L HN 0.379 nan 8.230 nan 0.000 0.423 99 I N 4.825 125.413 120.570 0.030 0.000 2.321 99 I HA 0.322 4.495 4.170 0.004 0.000 0.291 99 I C 0.860 177.047 176.117 0.116 0.000 0.998 99 I CA -0.339 61.025 61.300 0.105 0.000 1.227 99 I CB 0.990 39.021 38.000 0.053 0.000 1.368 99 I HN 0.748 nan 8.210 nan 0.000 0.466 100 G N 5.101 113.993 108.800 0.154 0.000 2.394 100 G HA2 0.124 4.086 3.960 0.004 0.000 0.298 100 G HA3 0.124 4.086 3.960 0.004 0.000 0.298 100 G C -0.261 174.737 174.900 0.163 0.000 1.087 100 G CA -0.211 44.965 45.100 0.127 0.000 1.035 100 G HN 0.758 nan 8.290 nan 0.000 0.420 101 H N 2.000 121.105 119.070 0.058 0.000 2.761 101 H HA 0.375 4.934 4.556 0.004 0.000 0.284 101 H C 1.060 176.422 175.328 0.057 0.000 1.105 101 H CA -0.126 55.955 56.048 0.055 0.000 1.352 101 H CB 0.920 30.695 29.762 0.022 0.000 1.423 101 H HN 0.365 nan 8.280 nan 0.000 0.464 102 T N 1.466 116.065 114.554 0.075 0.000 3.182 102 T HA 0.513 4.865 4.350 0.004 0.000 0.277 102 T C 0.730 175.476 174.700 0.077 0.000 1.013 102 T CA -0.010 62.159 62.100 0.115 0.000 0.900 102 T CB 0.421 69.337 68.868 0.080 0.000 1.098 102 T HN 0.753 nan 8.240 nan 0.000 0.543 103 G N 0.810 109.535 108.800 -0.125 0.000 2.350 103 G HA2 0.150 4.113 3.960 0.004 0.000 0.276 103 G HA3 0.150 4.113 3.960 0.004 0.000 0.276 103 G C -0.006 174.667 174.900 -0.377 0.000 1.313 103 G CA 0.026 45.066 45.100 -0.100 0.000 0.903 103 G HN 0.192 nan 8.290 nan 0.000 0.490 104 H N -0.639 118.223 119.070 -0.346 0.000 2.394 104 H HA -0.123 4.435 4.556 0.004 0.000 0.297 104 H C 2.171 177.145 175.328 -0.590 0.000 1.113 104 H CA 3.162 58.894 56.048 -0.527 0.000 1.277 104 H CB -0.139 29.173 29.762 -0.750 0.000 1.370 104 H HN 0.492 nan 8.280 nan 0.000 0.506 105 W N -0.075 121.079 121.300 -0.242 0.000 2.465 105 W HA 0.076 4.739 4.660 0.004 0.000 0.268 105 W C 2.737 179.087 176.519 -0.281 0.000 1.242 105 W CA 0.666 57.871 57.345 -0.234 0.000 1.248 105 W CB -0.278 29.157 29.460 -0.042 0.000 1.118 105 W HN 0.318 nan 8.180 nan 0.000 0.587 106 G N 0.150 108.790 108.800 -0.266 0.000 2.403 106 G HA2 -0.216 3.746 3.960 0.004 0.000 0.216 106 G HA3 -0.216 3.746 3.960 0.004 0.000 0.216 106 G C 1.203 175.991 174.900 -0.186 0.000 1.154 106 G CA 1.249 46.196 45.100 -0.255 0.000 0.784 106 G HN 0.114 nan 8.290 nan 0.000 0.538 107 D N 0.320 120.545 120.400 -0.292 0.000 2.117 107 D HA -0.063 4.579 4.640 0.004 0.000 0.198 107 D C 2.496 178.640 176.300 -0.261 0.000 0.982 107 D CA 0.789 54.681 54.000 -0.179 0.000 0.828 107 D CB -0.061 40.629 40.800 -0.183 0.000 0.967 107 D HN 0.222 nan 8.370 nan 0.000 0.464 108 R N 1.120 121.358 120.500 -0.436 0.000 2.073 108 R HA -0.085 4.257 4.340 0.004 0.000 0.229 108 R C 2.310 178.507 176.300 -0.171 0.000 1.120 108 R CA 1.783 57.715 56.100 -0.280 0.000 0.967 108 R CB -0.269 29.876 30.300 -0.260 0.000 0.862 108 R HN 0.140 nan 8.270 nan 0.000 0.436 109 S N -0.131 115.417 115.700 -0.253 0.000 2.383 109 S HA -0.058 4.415 4.470 0.004 0.000 0.227 109 S C 2.189 176.626 174.600 -0.271 0.000 1.026 109 S CA 0.797 58.742 58.200 -0.424 0.000 0.981 109 S CB -0.454 62.117 63.200 -1.049 0.000 0.818 109 S HN 0.409 nan 8.310 nan 0.000 0.472 110 A N 2.357 125.065 122.820 -0.185 0.000 1.902 110 A HA -0.144 4.178 4.320 0.004 0.000 0.217 110 A C 1.990 179.528 177.584 -0.078 0.000 1.181 110 A CA 1.890 53.866 52.037 -0.101 0.000 0.623 110 A CB -1.109 17.857 19.000 -0.056 0.000 0.818 110 A HN 0.594 nan 8.150 nan 0.000 0.443 111 D N -0.416 119.932 120.400 -0.087 0.000 2.097 111 D HA -0.167 4.476 4.640 0.004 0.000 0.195 111 D C 1.960 178.213 176.300 -0.079 0.000 0.989 111 D CA 1.892 55.849 54.000 -0.071 0.000 0.827 111 D CB -0.302 40.457 40.800 -0.069 0.000 0.966 111 D HN 0.457 nan 8.370 nan 0.000 0.456 112 M N 0.029 119.582 119.600 -0.078 0.000 2.132 112 M HA -0.057 4.426 4.480 0.004 0.000 0.263 112 M C 2.406 178.697 176.300 -0.015 0.000 1.065 112 M CA 1.469 56.718 55.300 -0.085 0.000 1.122 112 M CB -0.278 32.325 32.600 0.005 0.000 1.365 112 M HN 0.125 nan 8.290 nan 0.000 0.411 113 A N 0.039 122.880 122.820 0.036 0.000 1.902 113 A HA -0.197 4.125 4.320 0.004 0.000 0.217 113 A C 2.260 179.887 177.584 0.071 0.000 1.181 113 A CA 2.414 54.512 52.037 0.102 0.000 0.623 113 A CB -1.255 17.762 19.000 0.029 0.000 0.818 113 A HN 0.541 nan 8.150 nan 0.000 0.443 114 T N -1.339 113.217 114.554 0.003 0.000 2.821 114 T HA -0.147 4.205 4.350 0.004 0.000 0.267 114 T C 1.987 176.673 174.700 -0.023 0.000 1.046 114 T CA 1.499 63.597 62.100 -0.004 0.000 1.139 114 T CB -0.345 68.514 68.868 -0.014 0.000 0.871 114 T HN 0.537 nan 8.240 nan 0.000 0.454 115 R N -0.771 119.673 120.500 -0.094 0.000 2.120 115 R HA -0.033 4.309 4.340 0.004 0.000 0.234 115 R C 1.848 178.052 176.300 -0.160 0.000 1.123 115 R CA 1.508 57.506 56.100 -0.170 0.000 0.975 115 R CB -0.381 29.744 30.300 -0.292 0.000 0.866 115 R HN 0.469 nan 8.270 nan 0.000 0.446 116 Y N -0.387 119.938 120.300 0.041 0.000 2.578 116 Y HA 0.139 4.692 4.550 0.004 0.000 0.297 116 Y C 1.594 177.518 175.900 0.040 0.000 1.176 116 Y CA 0.674 58.806 58.100 0.052 0.000 1.315 116 Y CB 0.125 38.623 38.460 0.063 0.000 1.031 116 Y HN 0.295 nan 8.280 nan 0.000 0.524 117 G N -0.668 108.213 108.800 0.136 0.000 2.141 117 G HA2 -0.169 3.794 3.960 0.004 0.000 0.242 117 G HA3 -0.169 3.794 3.960 0.004 0.000 0.242 117 G C 0.464 175.411 174.900 0.079 0.000 0.982 117 G CA -0.051 45.104 45.100 0.091 0.000 0.662 117 G HN 0.632 nan 8.290 nan 0.000 0.527 118 A N -0.313 122.560 122.820 0.088 0.000 2.296 118 A HA 0.573 4.896 4.320 0.004 0.000 0.264 118 A C 0.309 177.918 177.584 0.042 0.000 1.097 118 A CA 0.454 52.532 52.037 0.067 0.000 0.811 118 A CB 0.502 19.547 19.000 0.075 0.000 1.072 118 A HN 0.468 nan 8.150 nan 0.000 0.495 119 D N 0.923 121.343 120.400 0.034 0.000 2.396 119 D HA 0.386 5.029 4.640 0.004 0.000 0.225 119 D C -0.850 175.454 176.300 0.007 0.000 1.121 119 D CA -0.003 54.011 54.000 0.022 0.000 0.853 119 D CB 0.574 41.391 40.800 0.029 0.000 1.043 119 D HN 0.097 nan 8.370 nan 0.000 0.500 120 V N 5.764 125.674 119.914 -0.006 0.000 2.407 120 V HA 0.457 4.580 4.120 0.004 0.000 0.278 120 V C 0.513 176.566 176.094 -0.069 0.000 1.037 120 V CA -0.655 61.628 62.300 -0.029 0.000 0.900 120 V CB 1.159 32.968 31.823 -0.023 0.000 0.983 120 V HN 0.395 nan 8.190 nan 0.000 0.459 121 R N 3.287 123.705 120.500 -0.136 0.000 2.778 121 R HA 0.778 5.121 4.340 0.004 0.000 0.277 121 R C -0.978 175.191 176.300 -0.219 0.000 0.977 121 R CA -0.761 55.169 56.100 -0.284 0.000 0.950 121 R CB 2.285 32.151 30.300 -0.723 0.000 1.165 121 R HN 0.514 nan 8.270 nan 0.000 0.474 122 V N 0.774 120.580 119.914 -0.179 0.000 2.638 122 V HA 0.533 4.656 4.120 0.004 0.000 0.306 122 V C -1.175 174.905 176.094 -0.023 0.000 1.052 122 V CA -0.767 61.494 62.300 -0.064 0.000 0.885 122 V CB 2.134 33.951 31.823 -0.011 0.000 0.999 122 V HN 0.485 nan 8.190 nan 0.000 0.424 123 V N 7.126 127.054 119.914 0.024 0.000 2.384 123 V HA 0.623 4.745 4.120 0.004 0.000 0.287 123 V C -0.134 175.996 176.094 0.059 0.000 1.020 123 V CA -0.510 61.822 62.300 0.052 0.000 0.850 123 V CB 1.602 33.468 31.823 0.073 0.000 0.987 123 V HN 1.044 nan 8.190 nan 0.000 0.436 124 K N 4.466 124.878 120.400 0.020 0.000 2.185 124 K HA 0.518 4.840 4.320 0.004 0.000 0.269 124 K C 0.277 176.898 176.600 0.035 0.000 0.987 124 K CA -0.272 56.021 56.287 0.009 0.000 0.865 124 K CB 1.622 34.050 32.500 -0.119 0.000 1.090 124 K HN 0.888 nan 8.250 nan 0.000 0.450 125 S N 2.456 118.204 115.700 0.080 0.000 2.589 125 S HA 0.156 4.629 4.470 0.004 0.000 0.265 125 S C 0.303 174.923 174.600 0.033 0.000 1.342 125 S CA -0.619 57.615 58.200 0.056 0.000 1.005 125 S CB 0.615 63.861 63.200 0.077 0.000 0.909 125 S HN 0.296 nan 8.310 nan 0.000 0.555 126 K N 0.628 121.036 120.400 0.013 0.000 2.336 126 K HA 0.135 4.457 4.320 0.004 0.000 0.262 126 K C 0.112 176.713 176.600 0.001 0.000 0.992 126 K CA -0.314 55.971 56.287 -0.003 0.000 0.927 126 K CB 0.497 32.986 32.500 -0.018 0.000 0.956 126 K HN 0.598 nan 8.250 nan 0.000 0.495 127 V N 1.854 121.756 119.914 -0.020 0.000 2.540 127 V HA 0.180 4.303 4.120 0.004 0.000 0.297 127 V C 1.198 177.221 176.094 -0.118 0.000 1.024 127 V CA 1.533 63.811 62.300 -0.036 0.000 1.105 127 V CB -0.143 31.645 31.823 -0.059 0.000 0.938 127 V HN 0.991 nan 8.190 nan 0.000 0.482 128 G N 4.242 112.990 108.800 -0.087 0.000 2.168 128 G HA2 -0.256 3.707 3.960 0.004 0.000 0.257 128 G HA3 -0.256 3.707 3.960 0.004 0.000 0.257 128 G C 0.117 174.990 174.900 -0.045 0.000 0.997 128 G CA 0.826 45.847 45.100 -0.130 0.000 0.708 128 G HN 0.891 nan 8.290 nan 0.000 0.520 129 Q N -0.376 119.420 119.800 -0.008 0.000 2.399 129 Q HA 0.638 4.980 4.340 0.004 0.000 0.276 129 Q C 0.437 176.449 176.000 0.020 0.000 1.098 129 Q CA -0.237 55.563 55.803 -0.006 0.000 0.827 129 Q CB 1.892 30.618 28.738 -0.020 0.000 1.386 129 Q HN 0.518 nan 8.270 nan 0.000 0.443 130 S N 0.307 116.011 115.700 0.006 0.000 2.645 130 S HA 0.454 4.926 4.470 0.004 0.000 0.266 130 S C 0.026 174.627 174.600 0.002 0.000 1.258 130 S CA -0.735 57.468 58.200 0.005 0.000 0.990 130 S CB 0.384 63.575 63.200 -0.016 0.000 0.967 130 S HN 0.460 nan 8.310 nan 0.000 0.556 131 L N 2.451 123.675 121.223 0.002 0.000 2.380 131 L HA 0.307 4.649 4.340 0.004 0.000 0.273 131 L C 1.038 177.895 176.870 -0.022 0.000 1.138 131 L CA -0.432 54.407 54.840 -0.001 0.000 0.832 131 L CB 1.045 43.109 42.059 0.009 0.000 1.124 131 L HN 0.958 nan 8.230 nan 0.000 0.454 132 S N 2.837 118.524 115.700 -0.022 0.000 2.603 132 S HA 0.162 4.634 4.470 0.004 0.000 0.268 132 S C 1.180 175.758 174.600 -0.037 0.000 1.317 132 S CA -0.705 57.475 58.200 -0.033 0.000 1.012 132 S CB 0.918 64.101 63.200 -0.027 0.000 0.926 132 S HN 0.691 nan 8.310 nan 0.000 0.539 133 L N 0.470 121.663 121.223 -0.049 0.000 2.042 133 L HA -0.167 4.175 4.340 0.004 0.000 0.210 133 L C 1.892 178.744 176.870 -0.030 0.000 1.076 133 L CA 1.975 56.786 54.840 -0.049 0.000 0.749 133 L CB -0.738 41.285 42.059 -0.059 0.000 0.893 133 L HN 0.760 nan 8.230 nan 0.000 0.432 134 D N -0.083 120.301 120.400 -0.026 0.000 2.092 134 D HA -0.228 4.415 4.640 0.004 0.000 0.193 134 D C 2.059 178.351 176.300 -0.014 0.000 0.994 134 D CA 1.359 55.348 54.000 -0.019 0.000 0.828 134 D CB -0.104 40.685 40.800 -0.018 0.000 0.963 134 D HN 0.407 nan 8.370 nan 0.000 0.450 135 E N -0.022 120.171 120.200 -0.012 0.000 2.085 135 E HA -0.143 4.210 4.350 0.004 0.000 0.194 135 E C 2.361 178.965 176.600 0.006 0.000 0.994 135 E CA 0.525 56.923 56.400 -0.002 0.000 0.801 135 E CB -0.066 29.634 29.700 0.001 0.000 0.743 135 E HN 0.324 nan 8.360 nan 0.000 0.453 136 I N 0.545 121.114 120.570 -0.001 0.000 2.179 136 I HA -0.278 3.895 4.170 0.004 0.000 0.242 136 I C 2.734 178.854 176.117 0.006 0.000 1.088 136 I CA 1.052 62.355 61.300 0.004 0.000 1.357 136 I CB -0.229 37.763 38.000 -0.013 0.000 1.051 136 I HN 0.023 nan 8.210 nan 0.000 0.409 137 R N 1.057 121.554 120.500 -0.004 0.000 2.080 137 R HA -0.222 4.120 4.340 0.004 0.000 0.236 137 R C 1.940 178.225 176.300 -0.025 0.000 1.137 137 R CA 2.242 58.337 56.100 -0.007 0.000 0.943 137 R CB -0.238 30.061 30.300 -0.002 0.000 0.846 137 R HN 0.266 nan 8.270 nan 0.000 0.431 138 D N 0.127 120.515 120.400 -0.020 0.000 2.104 138 D HA -0.168 4.475 4.640 0.004 0.000 0.194 138 D C 1.705 177.988 176.300 -0.029 0.000 0.994 138 D CA 1.779 55.761 54.000 -0.030 0.000 0.830 138 D CB -0.316 40.471 40.800 -0.022 0.000 0.959 138 D HN 0.451 nan 8.370 nan 0.000 0.452 139 A N 0.156 122.987 122.820 0.018 0.000 1.968 139 A HA -0.044 4.279 4.320 0.004 0.000 0.217 139 A C 2.357 180.013 177.584 0.120 0.000 1.169 139 A CA 0.603 52.699 52.037 0.099 0.000 0.638 139 A CB -0.612 18.484 19.000 0.161 0.000 0.812 139 A HN 0.196 nan 8.150 nan 0.000 0.446 140 L N -0.547 120.702 121.223 0.043 0.000 2.056 140 L HA -0.153 4.189 4.340 0.004 0.000 0.207 140 L C 2.511 179.333 176.870 -0.079 0.000 1.078 140 L CA 1.005 55.850 54.840 0.008 0.000 0.749 140 L CB -0.353 41.693 42.059 -0.023 0.000 0.901 140 L HN 0.392 nan 8.230 nan 0.000 0.433 141 L N -0.966 120.177 121.223 -0.133 0.000 2.093 141 L HA -0.223 4.120 4.340 0.004 0.000 0.208 141 L C 2.492 179.278 176.870 -0.139 0.000 1.085 141 L CA 0.782 55.512 54.840 -0.183 0.000 0.755 141 L CB -0.366 41.599 42.059 -0.158 0.000 0.904 141 L HN 0.252 nan 8.230 nan 0.000 0.435 142 I N -0.480 119.996 120.570 -0.156 0.000 2.252 142 I HA -0.242 3.930 4.170 0.004 0.000 0.245 142 I C 2.264 178.208 176.117 -0.288 0.000 1.102 142 I CA 1.774 62.919 61.300 -0.258 0.000 1.385 142 I CB -1.093 36.679 38.000 -0.380 0.000 1.064 142 I HN 0.286 nan 8.210 nan 0.000 0.414 143 H N 0.475 119.528 119.070 -0.027 0.000 2.547 143 H HA 0.139 4.697 4.556 0.004 0.000 0.272 143 H C 0.162 175.485 175.328 -0.008 0.000 0.971 143 H CA -0.132 55.910 56.048 -0.011 0.000 1.245 143 H CB 0.210 29.973 29.762 0.000 0.000 1.440 143 H HN 0.070 nan 8.280 nan 0.000 0.540 144 K N 1.182 121.625 120.400 0.071 0.000 3.490 144 K HA -0.136 4.186 4.320 0.004 0.000 0.273 144 K C -2.683 173.965 176.600 0.080 0.000 0.916 144 K CA 0.086 56.401 56.287 0.047 0.000 0.718 144 K CB -1.109 31.407 32.500 0.026 0.000 1.477 144 K HN 0.410 nan 8.250 nan 0.000 0.452 145 P HA 0.038 nan 4.420 nan 0.000 0.276 145 P C 0.489 177.840 177.300 0.086 0.000 1.252 145 P CA -0.364 62.787 63.100 0.085 0.000 0.802 145 P CB 1.260 33.006 31.700 0.077 0.000 1.035 146 S N -0.966 114.782 115.700 0.081 0.000 2.535 146 S HA 0.206 4.678 4.470 0.004 0.000 0.214 146 S C 0.482 175.140 174.600 0.098 0.000 0.980 146 S CA -0.033 58.219 58.200 0.086 0.000 0.907 146 S CB -0.197 63.046 63.200 0.072 0.000 0.790 146 S HN 0.263 nan 8.310 nan 0.000 0.510 147 V N 1.774 121.746 119.914 0.098 0.000 2.808 147 V HA 0.590 4.712 4.120 0.004 0.000 0.308 147 V C -1.376 174.783 176.094 0.108 0.000 1.099 147 V CA -0.860 61.507 62.300 0.112 0.000 0.920 147 V CB 1.934 33.834 31.823 0.129 0.000 1.014 147 V HN 0.411 nan 8.190 nan 0.000 0.425 148 L N 4.668 125.952 121.223 0.101 0.000 2.341 148 L HA 0.745 5.087 4.340 0.004 0.000 0.278 148 L C -1.353 175.585 176.870 0.113 0.000 1.005 148 L CA -0.217 54.678 54.840 0.092 0.000 0.818 148 L CB 1.442 43.529 42.059 0.046 0.000 1.259 148 L HN 0.570 nan 8.230 nan 0.000 0.418 149 F N 5.876 125.833 119.950 0.012 0.000 2.467 149 F HA 0.728 5.258 4.527 0.004 0.000 0.336 149 F C -1.453 174.343 175.800 -0.007 0.000 1.123 149 F CA -0.640 57.365 58.000 0.009 0.000 0.964 149 F CB 1.127 40.144 39.000 0.029 0.000 1.136 149 F HN 0.374 nan 8.300 nan 0.000 0.447 150 L N 4.552 125.552 121.223 -0.371 0.000 2.370 150 L HA 0.563 4.905 4.340 0.004 0.000 0.266 150 L C -0.523 176.143 176.870 -0.339 0.000 1.002 150 L CA -0.883 53.840 54.840 -0.194 0.000 0.818 150 L CB 2.543 44.503 42.059 -0.166 0.000 1.325 150 L HN 0.447 nan 8.230 nan 0.000 0.418 151 T N 0.545 115.041 114.554 -0.096 0.000 2.772 151 T HA 0.137 4.490 4.350 0.004 0.000 0.288 151 T C 0.585 175.203 174.700 -0.137 0.000 0.994 151 T CA -0.232 61.802 62.100 -0.111 0.000 0.951 151 T CB 1.769 70.685 68.868 0.081 0.000 0.933 151 T HN 0.633 nan 8.240 nan 0.000 0.447 152 Q N 3.176 122.846 119.800 -0.217 0.000 2.020 152 Q HA -0.002 4.341 4.340 0.004 0.000 0.202 152 Q C 0.939 176.869 176.000 -0.117 0.000 0.982 152 Q CA 1.129 56.833 55.803 -0.165 0.000 0.838 152 Q CB 0.002 28.627 28.738 -0.187 0.000 0.899 152 Q HN 0.744 nan 8.270 nan 0.000 0.423 153 G N 1.312 110.026 108.800 -0.143 0.000 2.671 153 G HA2 0.146 4.108 3.960 0.004 0.000 0.318 153 G HA3 0.146 4.108 3.960 0.004 0.000 0.318 153 G C -1.653 173.207 174.900 -0.066 0.000 1.250 153 G CA -0.532 44.514 45.100 -0.090 0.000 1.028 153 G HN 0.168 nan 8.290 nan 0.000 0.501 154 D N 2.474 122.896 120.400 0.035 0.000 2.336 154 D HA 0.085 4.727 4.640 0.004 0.000 0.249 154 D C 1.594 178.014 176.300 0.201 0.000 1.213 154 D CA -0.148 53.963 54.000 0.184 0.000 0.870 154 D CB 1.258 42.188 40.800 0.217 0.000 1.076 154 D HN 0.316 nan 8.370 nan 0.000 0.483 155 S N 1.635 117.502 115.700 0.277 0.000 2.522 155 S HA -0.143 4.329 4.470 0.004 0.000 0.227 155 S C 1.868 176.588 174.600 0.200 0.000 0.986 155 S CA 0.723 59.052 58.200 0.216 0.000 0.929 155 S CB -0.060 63.264 63.200 0.208 0.000 0.769 155 S HN 0.428 nan 8.310 nan 0.000 0.529 156 S N 2.186 118.026 115.700 0.233 0.000 2.414 156 S HA -0.081 4.392 4.470 0.004 0.000 0.227 156 S C 1.836 176.401 174.600 -0.059 0.000 1.022 156 S CA 1.137 59.348 58.200 0.018 0.000 0.958 156 S CB -1.061 62.095 63.200 -0.074 0.000 0.797 156 S HN 0.738 nan 8.310 nan 0.000 0.493 157 T N -3.439 111.133 114.554 0.029 0.000 3.010 157 T HA 0.514 4.867 4.350 0.004 0.000 0.257 157 T C 1.425 176.190 174.700 0.108 0.000 1.020 157 T CA 0.451 62.574 62.100 0.039 0.000 0.938 157 T CB -0.032 68.945 68.868 0.182 0.000 1.049 157 T HN 1.226 nan 8.240 nan 0.000 0.522 158 G N 1.097 109.948 108.800 0.086 0.000 2.221 158 G HA2 -0.173 3.789 3.960 0.004 0.000 0.265 158 G HA3 -0.173 3.789 3.960 0.004 0.000 0.265 158 G C -0.117 174.838 174.900 0.092 0.000 1.041 158 G CA 0.091 45.244 45.100 0.089 0.000 0.807 158 G HN 0.716 nan 8.290 nan 0.000 0.502 159 V N 0.474 120.440 119.914 0.087 0.000 2.495 159 V HA 0.678 4.800 4.120 0.004 0.000 0.298 159 V C 0.184 176.299 176.094 0.035 0.000 1.031 159 V CA -1.005 61.335 62.300 0.066 0.000 0.871 159 V CB 1.794 33.666 31.823 0.081 0.000 0.988 159 V HN 0.433 nan 8.190 nan 0.000 0.432 160 L N 4.736 125.969 121.223 0.017 0.000 2.272 160 L HA 0.572 4.914 4.340 0.004 0.000 0.289 160 L C -0.140 176.714 176.870 -0.025 0.000 1.032 160 L CA -0.092 54.743 54.840 -0.008 0.000 0.810 160 L CB 1.434 43.492 42.059 -0.002 0.000 1.205 160 L HN 0.766 nan 8.230 nan 0.000 0.422 161 Q N 3.483 123.256 119.800 -0.045 0.000 2.296 161 Q HA 0.561 4.903 4.340 0.004 0.000 0.257 161 Q C 0.031 175.967 176.000 -0.106 0.000 0.942 161 Q CA -0.060 55.705 55.803 -0.064 0.000 0.939 161 Q CB 1.424 30.124 28.738 -0.063 0.000 1.198 161 Q HN 0.835 nan 8.270 nan 0.000 0.429 162 G N 3.465 112.190 108.800 -0.126 0.000 2.442 162 G HA2 0.339 4.302 3.960 0.004 0.000 0.249 162 G HA3 0.339 4.302 3.960 0.004 0.000 0.249 162 G C -0.054 174.681 174.900 -0.275 0.000 1.263 162 G CA -0.349 44.627 45.100 -0.207 0.000 0.846 162 G HN 0.785 nan 8.290 nan 0.000 0.555 163 L N 0.528 121.467 121.223 -0.473 0.000 2.878 163 L HA 0.215 4.558 4.340 0.004 0.000 0.253 163 L C 0.820 177.335 176.870 -0.591 0.000 1.135 163 L CA -0.040 54.510 54.840 -0.484 0.000 0.943 163 L CB 0.172 41.987 42.059 -0.407 0.000 1.307 163 L HN 0.504 nan 8.230 nan 0.000 0.545 164 E N 1.026 120.782 120.200 -0.739 0.000 2.414 164 E HA 0.209 4.561 4.350 0.004 0.000 0.263 164 E C 1.060 177.475 176.600 -0.309 0.000 1.000 164 E CA 0.709 56.738 56.400 -0.619 0.000 0.914 164 E CB 0.672 30.073 29.700 -0.500 0.000 0.948 164 E HN 0.304 nan 8.360 nan 0.000 0.444 165 G N 1.934 110.609 108.800 -0.208 0.000 2.267 165 G HA2 -0.401 3.561 3.960 0.004 0.000 0.257 165 G HA3 -0.401 3.561 3.960 0.004 0.000 0.257 165 G C 0.986 175.814 174.900 -0.120 0.000 0.998 165 G CA 0.580 45.605 45.100 -0.124 0.000 0.620 165 G HN 0.603 nan 8.290 nan 0.000 0.529 166 V N 0.889 120.712 119.914 -0.152 0.000 2.379 166 V HA 0.290 4.413 4.120 0.004 0.000 0.245 166 V C 2.618 178.620 176.094 -0.153 0.000 1.044 166 V CA 2.588 64.811 62.300 -0.129 0.000 1.036 166 V CB -0.929 30.820 31.823 -0.123 0.000 0.664 166 V HN 1.104 nan 8.190 nan 0.000 0.453 167 G N -0.209 108.487 108.800 -0.174 0.000 2.440 167 G HA2 -0.218 3.744 3.960 0.004 0.000 0.218 167 G HA3 -0.218 3.744 3.960 0.004 0.000 0.218 167 G C 1.798 176.409 174.900 -0.482 0.000 1.154 167 G CA 1.332 46.238 45.100 -0.323 0.000 0.767 167 G HN 0.947 nan 8.290 nan 0.000 0.552 168 A N 0.411 123.111 122.820 -0.201 0.000 1.877 168 A HA 0.033 4.356 4.320 0.004 0.000 0.216 168 A C 2.370 179.889 177.584 -0.109 0.000 1.186 168 A CA 1.766 53.743 52.037 -0.100 0.000 0.620 168 A CB -0.486 18.495 19.000 -0.031 0.000 0.822 168 A HN 0.466 nan 8.150 nan 0.000 0.443 169 L N -0.133 121.031 121.223 -0.098 0.000 2.017 169 L HA -0.168 4.174 4.340 0.004 0.000 0.208 169 L C 2.503 179.376 176.870 0.006 0.000 1.073 169 L CA 2.181 57.002 54.840 -0.031 0.000 0.745 169 L CB -0.987 41.078 42.059 0.011 0.000 0.894 169 L HN 0.473 nan 8.230 nan 0.000 0.432 170 C N -0.184 119.077 119.300 -0.065 0.000 2.398 170 C HA -0.221 4.242 4.460 0.004 0.000 0.276 170 C C 2.624 177.648 174.990 0.057 0.000 1.222 170 C CA 1.038 60.046 59.018 -0.017 0.000 1.746 170 C CB -1.544 26.120 27.740 -0.126 0.000 2.039 170 C HN 0.644 nan 8.230 nan 0.000 0.470 171 H N 0.236 119.315 119.070 0.015 0.000 2.524 171 H HA -0.053 4.506 4.556 0.004 0.000 0.282 171 H C 2.086 177.369 175.328 -0.074 0.000 1.016 171 H CA 0.928 56.973 56.048 -0.006 0.000 1.270 171 H CB -0.645 29.121 29.762 0.006 0.000 1.394 171 H HN 0.662 nan 8.280 nan 0.000 0.568 172 Q N -0.122 119.623 119.800 -0.092 0.000 2.488 172 Q HA -0.047 4.296 4.340 0.004 0.000 0.211 172 Q C 0.354 176.031 176.000 -0.539 0.000 0.967 172 Q CA 0.784 56.378 55.803 -0.348 0.000 0.926 172 Q CB 0.179 28.610 28.738 -0.511 0.000 0.992 172 Q HN 0.673 nan 8.270 nan 0.000 0.506 173 H N -1.267 117.844 119.070 0.069 0.000 2.665 173 H HA 0.232 4.791 4.556 0.004 0.000 0.248 173 H C -0.817 174.553 175.328 0.070 0.000 1.175 173 H CA -0.596 55.486 56.048 0.057 0.000 0.952 173 H CB 0.219 30.006 29.762 0.042 0.000 1.883 173 H HN 0.189 nan 8.280 nan 0.000 0.623 174 N N 0.493 119.280 118.700 0.144 0.000 2.707 174 N HA -0.226 4.517 4.740 0.004 0.000 0.253 174 N C -0.957 174.639 175.510 0.144 0.000 0.998 174 N CA 0.605 53.730 53.050 0.125 0.000 0.751 174 N CB -1.050 37.491 38.487 0.091 0.000 0.920 174 N HN 0.384 nan 8.380 nan 0.000 0.539 175 C N 0.780 120.192 119.300 0.185 0.000 2.417 175 C HA 0.618 5.080 4.460 0.004 0.000 0.324 175 C C 0.163 175.279 174.990 0.211 0.000 1.240 175 C CA -0.980 58.137 59.018 0.165 0.000 1.632 175 C CB 0.338 28.164 27.740 0.144 0.000 2.241 175 C HN 0.366 nan 8.230 nan 0.000 0.499 176 L N 4.771 126.096 121.223 0.171 0.000 2.375 176 L HA 0.484 4.826 4.340 0.004 0.000 0.271 176 L C -0.238 176.710 176.870 0.130 0.000 1.107 176 L CA -0.547 54.407 54.840 0.189 0.000 0.806 176 L CB 1.103 43.255 42.059 0.154 0.000 1.146 176 L HN 0.523 nan 8.230 nan 0.000 0.447 177 L N 4.412 125.701 121.223 0.110 0.000 2.298 177 L HA 0.527 4.870 4.340 0.004 0.000 0.284 177 L C -0.571 176.272 176.870 -0.044 0.000 1.013 177 L CA 0.104 54.948 54.840 0.006 0.000 0.824 177 L CB 0.909 42.936 42.059 -0.053 0.000 1.221 177 L HN 0.326 nan 8.230 nan 0.000 0.418 178 I N 5.690 126.197 120.570 -0.104 0.000 2.377 178 I HA 0.498 4.671 4.170 0.004 0.000 0.293 178 I C -0.718 175.068 176.117 -0.551 0.000 0.987 178 I CA -0.868 60.291 61.300 -0.235 0.000 1.185 178 I CB 1.812 39.763 38.000 -0.083 0.000 1.341 178 I HN 0.259 nan 8.210 nan 0.000 0.455 179 V N 4.749 124.333 119.914 -0.551 0.000 2.531 179 V HA 0.235 4.357 4.120 0.004 0.000 0.301 179 V C -0.426 175.188 176.094 -0.799 0.000 1.034 179 V CA -0.658 61.254 62.300 -0.647 0.000 0.865 179 V CB 2.106 33.670 31.823 -0.431 0.000 0.995 179 V HN 0.678 nan 8.190 nan 0.000 0.424 180 D N 3.513 123.395 120.400 -0.864 0.000 2.316 180 D HA 0.163 4.805 4.640 0.004 0.000 0.245 180 D C 0.752 176.592 176.300 -0.766 0.000 1.171 180 D CA -0.014 53.361 54.000 -1.042 0.000 0.856 180 D CB 1.850 42.333 40.800 -0.527 0.000 1.090 180 D HN 0.719 nan 8.370 nan 0.000 0.476 181 T N 0.529 114.593 114.554 -0.816 0.000 3.266 181 T HA 0.120 4.472 4.350 0.004 0.000 0.278 181 T C 1.700 176.141 174.700 -0.432 0.000 1.010 181 T CA -0.308 61.467 62.100 -0.542 0.000 0.909 181 T CB 0.015 68.568 68.868 -0.525 0.000 1.122 181 T HN 0.129 nan 8.240 nan 0.000 0.536 182 V N 1.568 121.205 119.914 -0.461 0.000 2.282 182 V HA -0.162 3.961 4.120 0.004 0.000 0.249 182 V C 3.044 178.991 176.094 -0.245 0.000 1.057 182 V CA 2.413 64.528 62.300 -0.307 0.000 1.032 182 V CB -1.115 30.511 31.823 -0.329 0.000 0.645 182 V HN 0.762 nan 8.190 nan 0.000 0.447 183 A N -0.353 122.305 122.820 -0.270 0.000 2.147 183 A HA 0.016 4.338 4.320 0.004 0.000 0.211 183 A C 2.315 179.800 177.584 -0.165 0.000 1.160 183 A CA 1.207 53.133 52.037 -0.184 0.000 0.781 183 A CB -0.195 18.709 19.000 -0.159 0.000 0.842 183 A HN 0.650 nan 8.150 nan 0.000 0.475 184 S N -1.085 114.495 115.700 -0.200 0.000 2.497 184 S HA 0.233 4.705 4.470 0.004 0.000 0.221 184 S C 0.490 174.966 174.600 -0.207 0.000 1.037 184 S CA -0.272 57.820 58.200 -0.180 0.000 0.920 184 S CB -0.612 62.485 63.200 -0.171 0.000 0.800 184 S HN 0.266 nan 8.310 nan 0.000 0.505 185 L N 3.113 124.199 121.223 -0.228 0.000 2.559 185 L HA 0.466 4.808 4.340 0.004 0.000 0.274 185 L C 1.318 178.051 176.870 -0.228 0.000 1.205 185 L CA 1.751 56.458 54.840 -0.223 0.000 0.907 185 L CB 0.032 41.983 42.059 -0.180 0.000 1.153 185 L HN 0.592 nan 8.230 nan 0.000 0.490 186 G N 2.770 111.423 108.800 -0.244 0.000 2.217 186 G HA2 -0.251 3.711 3.960 0.004 0.000 0.246 186 G HA3 -0.251 3.711 3.960 0.004 0.000 0.246 186 G C 0.733 175.394 174.900 -0.398 0.000 0.990 186 G CA 0.255 45.185 45.100 -0.282 0.000 0.627 186 G HN 1.265 nan 8.290 nan 0.000 0.522 187 G N -0.688 107.907 108.800 -0.342 0.000 3.274 187 G HA2 0.760 4.722 3.960 0.004 0.000 0.250 187 G HA3 0.760 4.722 3.960 0.004 0.000 0.250 187 G C 0.207 175.045 174.900 -0.104 0.000 1.024 187 G CA 1.577 46.517 45.100 -0.268 0.000 0.840 187 G HN 1.779 nan 8.290 nan 0.000 0.522 188 A N -0.003 122.748 122.820 -0.116 0.000 2.594 188 A HA 0.790 5.112 4.320 0.004 0.000 0.295 188 A C -3.130 174.400 177.584 -0.090 0.000 1.071 188 A CA -1.180 50.823 52.037 -0.056 0.000 0.685 188 A CB 1.143 20.124 19.000 -0.031 0.000 1.285 188 A HN -0.032 nan 8.150 nan 0.000 0.405 189 P HA 0.380 nan 4.420 nan 0.000 0.266 189 P C -0.659 176.519 177.300 -0.203 0.000 1.195 189 P CA 0.321 63.352 63.100 -0.115 0.000 0.768 189 P CB 0.311 32.125 31.700 0.190 0.000 0.838 190 M N 4.131 123.271 119.600 -0.766 0.000 2.277 190 M HA 0.501 4.983 4.480 0.004 0.000 0.282 190 M C -2.302 173.134 176.300 -1.441 0.000 1.074 190 M CA -0.663 54.093 55.300 -0.906 0.000 0.954 190 M CB 0.897 33.186 32.600 -0.518 0.000 1.672 190 M HN 0.074 nan 8.290 nan 0.000 0.471 191 F N 5.576 124.699 119.950 -1.378 0.000 2.646 191 F HA 0.393 4.923 4.527 0.004 0.000 0.364 191 F C 1.014 176.375 175.800 -0.731 0.000 1.137 191 F CA -0.519 56.890 58.000 -0.985 0.000 1.085 191 F CB 1.518 39.862 39.000 -1.095 0.000 1.331 191 F HN 0.768 nan 8.300 nan 0.000 0.472 192 M N 0.917 120.336 119.600 -0.301 0.000 2.086 192 M HA -0.186 4.296 4.480 0.004 0.000 0.261 192 M C 1.216 177.485 176.300 -0.051 0.000 1.067 192 M CA 2.146 57.342 55.300 -0.174 0.000 1.116 192 M CB 0.073 32.575 32.600 -0.163 0.000 1.348 192 M HN 0.474 nan 8.290 nan 0.000 0.407 193 D N -0.403 119.977 120.400 -0.035 0.000 2.097 193 D HA -0.138 4.504 4.640 0.004 0.000 0.197 193 D C 2.024 178.343 176.300 0.031 0.000 0.984 193 D CA 1.032 55.041 54.000 0.016 0.000 0.826 193 D CB -0.462 40.347 40.800 0.015 0.000 0.973 193 D HN 0.334 nan 8.370 nan 0.000 0.460 194 R N -0.107 120.379 120.500 -0.024 0.000 2.105 194 R HA -0.135 4.208 4.340 0.004 0.000 0.239 194 R C 1.148 177.571 176.300 0.206 0.000 1.135 194 R CA 1.025 57.126 56.100 0.002 0.000 0.967 194 R CB -0.128 30.077 30.300 -0.159 0.000 0.861 194 R HN 0.248 nan 8.270 nan 0.000 0.442 195 W N 1.204 122.520 121.300 0.027 0.000 3.345 195 W HA 0.149 4.811 4.660 0.004 0.000 0.282 195 W C -0.156 176.350 176.519 -0.022 0.000 1.302 195 W CA -0.153 57.188 57.345 -0.007 0.000 1.724 195 W CB -0.466 28.986 29.460 -0.013 0.000 1.104 195 W HN 0.205 nan 8.180 nan 0.000 0.694 196 E N -0.284 120.038 120.200 0.203 0.000 2.297 196 E HA -0.248 4.105 4.350 0.004 0.000 0.228 196 E C -0.172 176.531 176.600 0.172 0.000 1.213 196 E CA 0.257 56.773 56.400 0.194 0.000 0.712 196 E CB -1.959 27.855 29.700 0.191 0.000 1.202 196 E HN 0.229 nan 8.360 nan 0.000 0.376 197 I N 0.853 121.492 120.570 0.114 0.000 2.428 197 I HA 0.044 4.217 4.170 0.004 0.000 0.289 197 I C 1.446 177.594 176.117 0.052 0.000 1.019 197 I CA -0.131 61.193 61.300 0.040 0.000 1.351 197 I CB 0.832 38.805 38.000 -0.046 0.000 1.412 197 I HN 0.023 nan 8.210 nan 0.000 0.513 198 D N 4.771 125.208 120.400 0.063 0.000 2.301 198 D HA 0.196 4.839 4.640 0.004 0.000 0.206 198 D C 0.323 176.636 176.300 0.021 0.000 0.979 198 D CA 0.585 54.640 54.000 0.093 0.000 0.874 198 D CB 0.703 41.600 40.800 0.161 0.000 0.968 198 D HN 0.558 nan 8.370 nan 0.000 0.510 199 A N 0.436 123.193 122.820 -0.104 0.000 2.520 199 A HA 0.703 5.026 4.320 0.004 0.000 0.298 199 A C -1.189 176.180 177.584 -0.358 0.000 1.051 199 A CA -0.524 51.323 52.037 -0.317 0.000 0.690 199 A CB 2.211 21.050 19.000 -0.269 0.000 1.281 199 A HN 0.057 nan 8.150 nan 0.000 0.402 200 M N 1.899 121.225 119.600 -0.457 0.000 2.471 200 M HA 0.668 5.151 4.480 0.004 0.000 0.284 200 M C -2.175 173.886 176.300 -0.400 0.000 1.203 200 M CA -0.548 54.441 55.300 -0.518 0.000 0.915 200 M CB 2.179 34.355 32.600 -0.708 0.000 1.734 200 M HN 1.076 nan 8.290 nan 0.000 0.485 201 Y N -0.119 119.900 120.300 -0.469 0.000 2.588 201 Y HA 0.941 5.493 4.550 0.004 0.000 0.343 201 Y C -1.040 174.713 175.900 -0.244 0.000 1.065 201 Y CA -0.715 57.228 58.100 -0.262 0.000 1.038 201 Y CB 1.198 39.516 38.460 -0.237 0.000 1.297 201 Y HN 0.718 nan 8.280 nan 0.000 0.467 202 T N -0.960 113.616 114.554 0.037 0.000 2.773 202 T HA 0.855 5.208 4.350 0.004 0.000 0.278 202 T C -0.036 174.690 174.700 0.044 0.000 1.011 202 T CA -0.620 61.447 62.100 -0.056 0.000 1.014 202 T CB 1.347 70.218 68.868 0.005 0.000 1.293 202 T HN 1.156 nan 8.240 nan 0.000 0.554 203 G N -0.212 108.580 108.800 -0.014 0.000 2.471 203 G HA2 0.484 4.446 3.960 0.004 0.000 0.332 203 G HA3 0.484 4.446 3.960 0.004 0.000 0.332 203 G C 0.747 175.657 174.900 0.016 0.000 1.176 203 G CA -0.217 44.889 45.100 0.010 0.000 0.949 203 G HN 0.826 nan 8.290 nan 0.000 0.488 204 S N -0.786 114.935 115.700 0.035 0.000 2.458 204 S HA 0.010 4.482 4.470 0.004 0.000 0.223 204 S C 1.151 175.772 174.600 0.035 0.000 1.019 204 S CA 0.485 58.708 58.200 0.038 0.000 0.937 204 S CB -0.165 63.070 63.200 0.058 0.000 0.788 204 S HN 0.789 nan 8.310 nan 0.000 0.511 208 L N 1.954 123.177 121.223 -0.000 0.000 2.083 208 L HA 0.182 4.524 4.340 0.004 0.000 0.209 208 L C 2.062 178.954 176.870 0.037 0.000 1.083 208 L CA 2.771 57.622 54.840 0.020 0.000 0.752 208 L CB -1.386 40.681 42.059 0.014 0.000 0.899 208 L HN 0.783 nan 8.230 nan 0.000 0.433 209 G N -1.696 107.127 108.800 0.039 0.000 2.153 209 G HA2 -0.245 3.718 3.960 0.004 0.000 0.252 209 G HA3 -0.245 3.718 3.960 0.004 0.000 0.252 209 G C 0.614 175.542 174.900 0.046 0.000 0.994 209 G CA 0.564 45.690 45.100 0.044 0.000 0.698 209 G HN 0.763 nan 8.290 nan 0.000 0.521 210 A N 0.505 123.353 122.820 0.047 0.000 2.296 210 A HA 0.773 5.096 4.320 0.004 0.000 0.264 210 A C -1.052 176.567 177.584 0.058 0.000 1.097 210 A CA -0.633 51.437 52.037 0.055 0.000 0.811 210 A CB 0.382 19.417 19.000 0.057 0.000 1.072 210 A HN 0.294 nan 8.150 nan 0.000 0.495 211 P HA 0.181 nan 4.420 nan 0.000 0.267 211 P C -2.630 174.713 177.300 0.071 0.000 1.200 211 P CA -0.851 62.289 63.100 0.066 0.000 0.772 211 P CB -0.581 31.160 31.700 0.069 0.000 0.855 212 P HA 0.112 nan 4.420 nan 0.000 0.269 212 P C 0.940 178.297 177.300 0.096 0.000 1.217 212 P CA 0.939 64.090 63.100 0.084 0.000 0.783 212 P CB -0.013 31.741 31.700 0.089 0.000 0.898 213 G N -0.271 108.595 108.800 0.110 0.000 2.183 213 G HA2 -0.099 3.863 3.960 0.004 0.000 0.168 213 G HA3 -0.099 3.863 3.960 0.004 0.000 0.168 213 G C -0.383 174.609 174.900 0.153 0.000 1.008 213 G CA -0.251 44.929 45.100 0.134 0.000 0.677 213 G HN 0.436 nan 8.290 nan 0.000 0.498 214 I N 0.545 121.195 120.570 0.133 0.000 2.607 214 I HA 0.695 4.867 4.170 0.004 0.000 0.290 214 I C -0.250 175.925 176.117 0.096 0.000 1.129 214 I CA -0.671 60.716 61.300 0.145 0.000 1.042 214 I CB 2.341 40.432 38.000 0.152 0.000 1.242 214 I HN 0.202 nan 8.210 nan 0.000 0.421 215 T N 3.646 118.242 114.554 0.069 0.000 2.906 215 T HA 0.632 4.984 4.350 0.004 0.000 0.302 215 T C -2.923 171.748 174.700 -0.048 0.000 1.002 215 T CA -2.182 59.934 62.100 0.027 0.000 0.988 215 T CB 1.655 70.545 68.868 0.036 0.000 0.972 215 T HN 0.257 nan 8.240 nan 0.000 0.447 216 P HA 0.334 nan 4.420 nan 0.000 0.265 216 P C -0.730 176.529 177.300 -0.069 0.000 1.193 216 P CA -0.232 62.759 63.100 -0.182 0.000 0.765 216 P CB 0.705 32.269 31.700 -0.227 0.000 0.823 217 V N 0.593 120.329 119.914 -0.297 0.000 3.114 217 V HA 0.815 4.937 4.120 0.004 0.000 0.308 217 V C -0.421 175.413 176.094 -0.434 0.000 1.168 217 V CA -0.805 61.314 62.300 -0.301 0.000 1.015 217 V CB 2.134 33.596 31.823 -0.602 0.000 1.050 217 V HN 0.504 nan 8.190 nan 0.000 0.433 218 S N 0.891 116.374 115.700 -0.361 0.000 2.536 218 S HA 0.867 5.339 4.470 0.004 0.000 0.271 218 S C -1.886 172.437 174.600 -0.461 0.000 1.134 218 S CA -0.326 57.705 58.200 -0.280 0.000 0.897 218 S CB 1.278 64.518 63.200 0.067 0.000 1.094 218 S HN 0.537 nan 8.310 nan 0.000 0.473 219 F N 2.611 122.535 119.950 -0.044 0.000 2.529 219 F HA 0.491 5.021 4.527 0.004 0.000 0.320 219 F C 0.902 176.740 175.800 0.063 0.000 1.118 219 F CA -0.578 57.434 58.000 0.020 0.000 0.915 219 F CB 2.184 41.217 39.000 0.054 0.000 1.161 219 F HN 0.633 nan 8.300 nan 0.000 0.445 220 S N 0.581 116.415 115.700 0.224 0.000 2.617 220 S HA 0.053 4.526 4.470 0.004 0.000 0.259 220 S C 1.178 175.900 174.600 0.205 0.000 1.301 220 S CA -0.068 58.243 58.200 0.186 0.000 0.984 220 S CB 0.565 63.849 63.200 0.140 0.000 0.954 220 S HN 0.854 nan 8.310 nan 0.000 0.572 221 H N 0.831 119.960 119.070 0.099 0.000 2.352 221 H HA -0.073 4.485 4.556 0.004 0.000 0.299 221 H C 2.349 177.708 175.328 0.052 0.000 1.097 221 H CA 2.222 58.316 56.048 0.076 0.000 1.311 221 H CB -0.118 29.674 29.762 0.051 0.000 1.377 221 H HN 0.690 nan 8.280 nan 0.000 0.504 222 R N -0.282 120.259 120.500 0.068 0.000 2.105 222 R HA -0.147 4.196 4.340 0.004 0.000 0.239 222 R C 2.320 178.623 176.300 0.005 0.000 1.135 222 R CA 1.230 57.325 56.100 -0.009 0.000 0.967 222 R CB -0.334 29.932 30.300 -0.055 0.000 0.861 222 R HN 0.470 nan 8.270 nan 0.000 0.442 223 A N -0.177 122.692 122.820 0.081 0.000 1.897 223 A HA -0.050 4.273 4.320 0.004 0.000 0.215 223 A C 2.197 179.818 177.584 0.061 0.000 1.181 223 A CA 1.112 53.233 52.037 0.140 0.000 0.620 223 A CB -0.337 18.857 19.000 0.322 0.000 0.821 223 A HN 0.189 nan 8.150 nan 0.000 0.443 224 V N 0.539 120.457 119.914 0.007 0.000 2.332 224 V HA -0.250 3.872 4.120 0.004 0.000 0.248 224 V C 2.556 178.588 176.094 -0.104 0.000 1.055 224 V CA 2.215 64.458 62.300 -0.096 0.000 1.038 224 V CB -0.732 31.022 31.823 -0.115 0.000 0.651 224 V HN 0.494 nan 8.190 nan 0.000 0.450 225 E N -0.204 119.892 120.200 -0.172 0.000 2.106 225 E HA -0.170 4.182 4.350 0.004 0.000 0.192 225 E C 2.367 178.938 176.600 -0.048 0.000 0.984 225 E CA 0.750 57.063 56.400 -0.144 0.000 0.806 225 E CB -0.402 29.193 29.700 -0.175 0.000 0.750 225 E HN 0.370 nan 8.360 nan 0.000 0.458 226 R N 0.243 120.736 120.500 -0.012 0.000 2.073 226 R HA -0.170 4.172 4.340 0.004 0.000 0.234 226 R C 2.294 178.601 176.300 0.012 0.000 1.134 226 R CA 1.281 57.388 56.100 0.012 0.000 0.952 226 R CB -0.864 29.463 30.300 0.045 0.000 0.850 226 R HN 0.266 nan 8.270 nan 0.000 0.433 227 Y N 1.656 121.897 120.300 -0.100 0.000 2.114 227 Y HA -0.268 4.284 4.550 0.004 0.000 0.282 227 Y C 2.129 177.960 175.900 -0.116 0.000 1.165 227 Y CA 2.205 60.230 58.100 -0.125 0.000 1.148 227 Y CB -0.138 38.207 38.460 -0.192 0.000 0.972 227 Y HN 0.012 nan 8.280 nan 0.000 0.504 228 K N 0.069 120.507 120.400 0.064 0.000 2.211 228 K HA -0.184 4.138 4.320 0.004 0.000 0.204 228 K C 1.856 178.402 176.600 -0.091 0.000 1.047 228 K CA 1.701 57.974 56.287 -0.022 0.000 0.935 228 K CB -0.197 32.293 32.500 -0.017 0.000 0.728 228 K HN 0.525 nan 8.250 nan 0.000 0.452 229 R N 0.946 121.397 120.500 -0.082 0.000 2.310 229 R HA 0.094 4.437 4.340 0.004 0.000 0.202 229 R C -0.016 176.226 176.300 -0.097 0.000 0.933 229 R CA -0.100 55.955 56.100 -0.074 0.000 1.054 229 R CB -0.097 30.178 30.300 -0.042 0.000 0.985 229 R HN -0.052 nan 8.270 nan 0.000 0.489 230 R N 1.299 121.700 120.500 -0.165 0.000 2.640 230 R HA 0.022 4.364 4.340 0.004 0.000 0.270 230 R C 0.031 176.251 176.300 -0.133 0.000 1.024 230 R CA 0.345 56.343 56.100 -0.171 0.000 1.085 230 R CB 0.286 30.416 30.300 -0.283 0.000 0.963 230 R HN 0.353 nan 8.270 nan 0.000 0.426 231 N N -0.370 118.276 118.700 -0.090 0.000 2.424 231 N HA -0.057 4.686 4.740 0.004 0.000 0.178 231 N C -0.240 175.232 175.510 -0.063 0.000 1.060 231 N CA 0.692 53.703 53.050 -0.065 0.000 0.901 231 N CB 0.495 38.958 38.487 -0.039 0.000 0.979 231 N HN 0.631 nan 8.380 nan 0.000 0.451 232 T N -2.227 112.282 114.554 -0.075 0.000 2.916 232 T HA 0.357 4.709 4.350 0.004 0.000 0.292 232 T C -0.498 174.149 174.700 -0.089 0.000 1.055 232 T CA -1.095 60.969 62.100 -0.059 0.000 1.009 232 T CB 2.207 71.058 68.868 -0.028 0.000 1.118 232 T HN -0.265 nan 8.240 nan 0.000 0.497 233 K N 1.730 122.096 120.400 -0.056 0.000 2.414 233 K HA 0.232 4.554 4.320 0.004 0.000 0.272 233 K C 0.906 177.494 176.600 -0.021 0.000 0.993 233 K CA -0.246 56.014 56.287 -0.044 0.000 0.964 233 K CB 0.922 33.431 32.500 0.014 0.000 0.925 233 K HN 0.735 nan 8.250 nan 0.000 0.487 234 V N 0.285 120.195 119.914 -0.008 0.000 2.999 234 V HA -0.014 4.108 4.120 0.004 0.000 0.307 234 V C 1.165 177.313 176.094 0.091 0.000 1.084 234 V CA 0.125 62.448 62.300 0.038 0.000 1.155 234 V CB 0.425 32.304 31.823 0.094 0.000 0.975 234 V HN 0.702 nan 8.190 nan 0.000 0.490 235 K N 2.350 122.817 120.400 0.113 0.000 2.288 235 K HA 0.140 4.462 4.320 0.004 0.000 0.201 235 K C 0.520 177.223 176.600 0.170 0.000 1.048 235 K CA 1.276 57.657 56.287 0.157 0.000 0.956 235 K CB 0.308 32.950 32.500 0.237 0.000 0.746 235 K HN 0.739 nan 8.250 nan 0.000 0.461 236 V N 0.234 120.262 119.914 0.190 0.000 2.376 236 V HA 0.111 4.234 4.120 0.004 0.000 0.287 236 V C 0.544 176.726 176.094 0.147 0.000 1.015 236 V CA -0.893 61.476 62.300 0.116 0.000 0.834 236 V CB 0.881 32.667 31.823 -0.063 0.000 1.001 236 V HN 0.327 nan 8.190 nan 0.000 0.428 237 Y N 6.314 126.641 120.300 0.046 0.000 2.102 237 Y HA -0.320 4.233 4.550 0.004 0.000 0.280 237 Y C 1.837 177.854 175.900 0.195 0.000 1.178 237 Y CA 2.979 61.138 58.100 0.099 0.000 1.146 237 Y CB -0.351 38.128 38.460 0.032 0.000 0.968 237 Y HN 0.791 nan 8.280 nan 0.000 0.504 238 Y N -0.882 119.407 120.300 -0.018 0.000 2.256 238 Y HA -0.258 4.295 4.550 0.005 0.000 0.288 238 Y C 1.244 177.131 175.900 -0.021 0.000 1.155 238 Y CA 1.871 59.881 58.100 -0.149 0.000 1.203 238 Y CB -0.564 37.620 38.460 -0.461 0.000 0.980 238 Y HN 0.297 nan 8.280 nan 0.000 0.530 239 W N -0.364 121.026 121.300 0.150 0.000 3.220 239 W HA 0.100 4.762 4.660 0.004 0.000 0.328 239 W C 0.419 176.930 176.519 -0.014 0.000 1.205 239 W CA -0.548 56.835 57.345 0.064 0.000 1.773 239 W CB 0.227 29.761 29.460 0.123 0.000 1.086 239 W HN -0.218 nan 8.180 nan 0.000 0.622 240 D N 2.321 122.795 120.400 0.122 0.000 2.412 240 D HA -0.066 4.577 4.640 0.004 0.000 0.257 240 D C 1.331 177.566 176.300 -0.107 0.000 1.217 240 D CA 0.468 54.504 54.000 0.060 0.000 0.897 240 D CB 0.891 41.707 40.800 0.026 0.000 1.132 240 D HN 0.095 nan 8.370 nan 0.000 0.493 241 M N 3.462 122.973 119.600 -0.147 0.000 2.108 241 M HA -0.235 4.248 4.480 0.004 0.000 0.261 241 M C 1.753 177.829 176.300 -0.373 0.000 1.066 241 M CA 1.535 56.660 55.300 -0.292 0.000 1.107 241 M CB -0.030 32.194 32.600 -0.627 0.000 1.356 241 M HN 0.346 nan 8.290 nan 0.000 0.406 242 S N 0.465 115.851 115.700 -0.524 0.000 2.368 242 S HA -0.071 4.402 4.470 0.004 0.000 0.224 242 S C 1.782 176.310 174.600 -0.119 0.000 1.029 242 S CA 1.075 59.073 58.200 -0.337 0.000 0.988 242 S CB -0.320 62.641 63.200 -0.399 0.000 0.838 242 S HN 0.608 nan 8.310 nan 0.000 0.462 243 L N 1.072 122.177 121.223 -0.196 0.000 2.072 243 L HA 0.030 4.372 4.340 0.004 0.000 0.205 243 L C 2.645 179.267 176.870 -0.413 0.000 1.079 243 L CA 1.269 55.972 54.840 -0.228 0.000 0.752 243 L CB -0.715 41.205 42.059 -0.231 0.000 0.906 243 L HN 0.361 nan 8.230 nan 0.000 0.436 244 V N 0.028 119.549 119.914 -0.654 0.000 2.548 244 V HA -0.053 4.069 4.120 0.004 0.000 0.249 244 V C 2.269 177.986 176.094 -0.630 0.000 1.055 244 V CA 1.884 63.816 62.300 -0.613 0.000 1.065 244 V CB -0.524 30.968 31.823 -0.552 0.000 0.681 244 V HN 0.411 nan 8.190 nan 0.000 0.462 245 G N -0.309 107.951 108.800 -0.900 0.000 2.440 245 G HA2 -0.278 3.685 3.960 0.004 0.000 0.218 245 G HA3 -0.278 3.685 3.960 0.004 0.000 0.218 245 G C 1.269 175.963 174.900 -0.344 0.000 1.154 245 G CA 1.082 45.713 45.100 -0.782 0.000 0.767 245 G HN 0.557 nan 8.290 nan 0.000 0.552 246 D N -0.708 119.650 120.400 -0.070 0.000 2.117 246 D HA -0.123 4.520 4.640 0.004 0.000 0.197 246 D C 1.996 178.346 176.300 0.084 0.000 0.987 246 D CA 0.726 54.757 54.000 0.052 0.000 0.829 246 D CB -0.409 40.456 40.800 0.109 0.000 0.961 246 D HN 0.300 nan 8.370 nan 0.000 0.460 247 Y N -0.276 119.995 120.300 -0.049 0.000 2.207 247 Y HA -0.189 4.363 4.550 0.004 0.000 0.287 247 Y C 1.227 177.097 175.900 -0.051 0.000 1.156 247 Y CA 0.983 59.072 58.100 -0.017 0.000 1.182 247 Y CB -0.627 37.849 38.460 0.027 0.000 0.979 247 Y HN 0.013 nan 8.280 nan 0.000 0.521 248 W N 0.459 121.581 121.300 -0.297 0.000 3.388 248 W HA 0.389 5.051 4.660 0.004 0.000 0.324 248 W C 1.539 177.920 176.519 -0.230 0.000 1.250 248 W CA 0.795 57.941 57.345 -0.331 0.000 1.809 248 W CB -0.249 29.044 29.460 -0.278 0.000 1.083 248 W HN 0.271 nan 8.180 nan 0.000 0.685 249 G N -0.457 108.321 108.800 -0.037 0.000 2.198 249 G HA2 -0.339 3.624 3.960 0.004 0.000 0.257 249 G HA3 -0.339 3.624 3.960 0.004 0.000 0.257 249 G C 0.645 175.480 174.900 -0.109 0.000 1.042 249 G CA 0.316 45.385 45.100 -0.053 0.000 0.791 249 G HN 0.351 nan 8.290 nan 0.000 0.502 250 C N -1.218 117.906 119.300 -0.294 0.000 2.512 250 C HA 0.524 4.986 4.460 0.004 0.000 0.276 250 C C 1.410 176.114 174.990 -0.476 0.000 1.368 250 C CA 0.413 59.121 59.018 -0.517 0.000 1.755 250 C CB -0.806 26.326 27.740 -1.013 0.000 2.008 250 C HN 0.441 nan 8.230 nan 0.000 0.511 251 F N -0.148 119.817 119.950 0.026 0.000 2.840 251 F HA 0.515 5.044 4.527 0.004 0.000 0.382 251 F C 1.731 177.545 175.800 0.023 0.000 1.304 251 F CA -0.289 57.722 58.000 0.018 0.000 1.120 251 F CB -0.847 38.146 39.000 -0.011 0.000 1.607 251 F HN -0.094 nan 8.300 nan 0.000 0.482 252 G N -0.100 108.846 108.800 0.243 0.000 2.776 252 G HA2 0.035 3.998 3.960 0.004 0.000 0.209 252 G HA3 0.035 3.998 3.960 0.004 0.000 0.209 252 G C 0.537 175.498 174.900 0.101 0.000 1.145 252 G CA 0.120 45.299 45.100 0.132 0.000 0.791 252 G HN 0.220 nan 8.290 nan 0.000 0.530 253 R N -0.241 120.329 120.500 0.117 0.000 2.782 253 R HA 0.424 4.766 4.340 0.004 0.000 0.258 253 R C -2.511 173.835 176.300 0.077 0.000 1.055 253 R CA -1.824 54.333 56.100 0.096 0.000 1.065 253 R CB 0.334 30.702 30.300 0.113 0.000 1.172 253 R HN -0.067 nan 8.270 nan 0.000 0.510 254 P HA 0.014 nan 4.420 nan 0.000 0.266 254 P C -0.773 176.576 177.300 0.082 0.000 1.195 254 P CA 0.087 63.226 63.100 0.066 0.000 0.768 254 P CB 0.512 32.249 31.700 0.063 0.000 0.838 255 R N 3.043 123.592 120.500 0.082 0.000 2.347 255 R HA 0.355 4.697 4.340 0.004 0.000 0.304 255 R C 0.524 176.906 176.300 0.136 0.000 1.072 255 R CA -0.150 56.023 56.100 0.121 0.000 0.980 255 R CB -0.064 30.304 30.300 0.113 0.000 0.986 255 R HN 0.565 nan 8.270 nan 0.000 0.448 256 I N -1.260 119.404 120.570 0.157 0.000 3.264 256 I HA 0.375 4.547 4.170 0.004 0.000 0.309 256 I C -0.508 175.691 176.117 0.137 0.000 1.099 256 I CA -1.529 59.859 61.300 0.147 0.000 0.989 256 I CB 1.009 39.088 38.000 0.132 0.000 1.250 256 I HN 0.286 nan 8.210 nan 0.000 0.478 257 Y N 2.629 122.931 120.300 0.003 0.000 2.605 257 Y HA 0.116 4.668 4.550 0.004 0.000 0.336 257 Y C 0.836 176.710 175.900 -0.044 0.000 1.111 257 Y CA 0.327 58.386 58.100 -0.068 0.000 1.422 257 Y CB -0.042 38.420 38.460 0.004 0.000 1.193 257 Y HN 0.592 nan 8.280 nan 0.000 0.526 258 H N 5.478 124.148 119.070 -0.666 0.000 2.338 258 H HA 0.111 4.669 4.556 0.004 0.000 0.291 258 H C -0.366 174.615 175.328 -0.579 0.000 0.989 258 H CA 1.107 56.856 56.048 -0.499 0.000 1.281 258 H CB 0.625 30.235 29.762 -0.254 0.000 1.484 258 H HN 0.781 nan 8.280 nan 0.000 0.576 259 H N -0.990 117.625 119.070 -0.759 0.000 2.981 259 H HA 0.206 4.764 4.556 0.004 0.000 0.327 259 H C -1.225 173.971 175.328 -0.220 0.000 1.342 259 H CA -0.591 55.167 56.048 -0.483 0.000 1.123 259 H CB 0.683 30.341 29.762 -0.174 0.000 1.851 259 H HN -0.047 nan 8.280 nan 0.000 0.531 260 T N 3.409 117.843 114.554 -0.199 0.000 2.776 260 T HA 0.304 4.657 4.350 0.004 0.000 0.292 260 T C 0.921 175.589 174.700 -0.053 0.000 0.921 260 T CA -0.465 61.481 62.100 -0.257 0.000 1.038 260 T CB -1.130 67.617 68.868 -0.201 0.000 0.910 260 T HN 0.360 nan 8.240 nan 0.000 0.536 261 I N 1.162 121.700 120.570 -0.054 0.000 2.892 261 I HA 0.190 4.363 4.170 0.004 0.000 0.287 261 I C 0.943 177.126 176.117 0.111 0.000 1.205 261 I CA -0.130 61.250 61.300 0.133 0.000 1.409 261 I CB 0.229 38.307 38.000 0.130 0.000 1.367 261 I HN 0.347 nan 8.210 nan 0.000 0.597 262 S N 2.240 118.017 115.700 0.128 0.000 2.411 262 S HA 0.196 4.668 4.470 0.004 0.000 0.304 262 S C 1.265 175.806 174.600 -0.098 0.000 1.098 262 S CA -0.132 58.090 58.200 0.038 0.000 1.068 262 S CB -0.130 63.115 63.200 0.076 0.000 1.032 262 S HN 0.822 nan 8.310 nan 0.000 0.511 263 S N 3.791 119.368 115.700 -0.205 0.000 2.402 263 S HA -0.120 4.353 4.470 0.004 0.000 0.229 263 S C 1.837 175.830 174.600 -1.012 0.000 1.021 263 S CA 1.433 59.319 58.200 -0.524 0.000 0.974 263 S CB -0.897 62.045 63.200 -0.430 0.000 0.800 263 S HN 0.716 nan 8.310 nan 0.000 0.484 264 T N 3.510 117.723 114.554 -0.569 0.000 2.635 264 T HA -0.039 4.313 4.350 0.004 0.000 0.267 264 T C 1.688 176.266 174.700 -0.203 0.000 1.040 264 T CA 1.709 63.603 62.100 -0.343 0.000 1.156 264 T CB -0.617 68.204 68.868 -0.077 0.000 0.863 264 T HN 0.332 nan 8.240 nan 0.000 0.430 265 L N 0.244 121.402 121.223 -0.109 0.000 2.141 265 L HA 0.023 4.365 4.340 0.004 0.000 0.209 265 L C 2.522 179.395 176.870 0.005 0.000 1.094 265 L CA 0.786 55.624 54.840 -0.003 0.000 0.763 265 L CB -0.609 41.485 42.059 0.057 0.000 0.908 265 L HN 0.270 nan 8.230 nan 0.000 0.437 266 L N -1.285 119.894 121.223 -0.073 0.000 2.042 266 L HA -0.270 4.072 4.340 0.004 0.000 0.210 266 L C 2.773 179.709 176.870 0.110 0.000 1.076 266 L CA 1.417 56.260 54.840 0.005 0.000 0.749 266 L CB -0.661 41.362 42.059 -0.060 0.000 0.893 266 L HN 0.212 nan 8.230 nan 0.000 0.432 267 Y N 0.101 120.431 120.300 0.050 0.000 2.114 267 Y HA -0.140 4.413 4.550 0.004 0.000 0.284 267 Y C 2.649 178.573 175.900 0.040 0.000 1.143 267 Y CA 0.854 58.976 58.100 0.037 0.000 1.135 267 Y CB -1.652 36.827 38.460 0.031 0.000 0.980 267 Y HN 0.087 nan 8.280 nan 0.000 0.499 268 G N -0.108 108.809 108.800 0.195 0.000 2.440 268 G HA2 -0.243 3.720 3.960 0.004 0.000 0.218 268 G HA3 -0.243 3.720 3.960 0.004 0.000 0.218 268 G C 1.784 176.744 174.900 0.100 0.000 1.154 268 G CA 1.055 46.230 45.100 0.125 0.000 0.767 268 G HN 0.346 nan 8.290 nan 0.000 0.552 269 L N 0.512 121.794 121.223 0.099 0.000 2.017 269 L HA 0.077 4.419 4.340 0.004 0.000 0.208 269 L C 2.736 179.655 176.870 0.082 0.000 1.073 269 L CA 1.832 56.724 54.840 0.085 0.000 0.745 269 L CB -0.477 41.640 42.059 0.096 0.000 0.894 269 L HN 0.116 nan 8.230 nan 0.000 0.432 270 R N -0.070 120.491 120.500 0.103 0.000 2.080 270 R HA -0.177 4.166 4.340 0.004 0.000 0.236 270 R C 2.049 178.387 176.300 0.064 0.000 1.137 270 R CA 1.893 58.045 56.100 0.087 0.000 0.943 270 R CB -0.516 29.849 30.300 0.108 0.000 0.846 270 R HN 0.458 nan 8.270 nan 0.000 0.431 271 E N 0.368 120.611 120.200 0.072 0.000 2.077 271 E HA -0.138 4.214 4.350 0.004 0.000 0.193 271 E C 1.935 178.560 176.600 0.043 0.000 0.989 271 E CA 1.303 57.733 56.400 0.050 0.000 0.800 271 E CB -0.383 29.348 29.700 0.052 0.000 0.746 271 E HN 0.434 nan 8.360 nan 0.000 0.452 272 A N 1.351 124.201 122.820 0.050 0.000 1.908 272 A HA -0.165 4.158 4.320 0.004 0.000 0.218 272 A C 2.349 179.955 177.584 0.036 0.000 1.181 272 A CA 1.242 53.305 52.037 0.043 0.000 0.627 272 A CB -0.670 18.357 19.000 0.046 0.000 0.818 272 A HN 0.178 nan 8.150 nan 0.000 0.445 273 I N -0.472 120.119 120.570 0.034 0.000 2.252 273 I HA -0.256 3.916 4.170 0.004 0.000 0.245 273 I C 2.977 179.109 176.117 0.025 0.000 1.102 273 I CA 0.960 62.277 61.300 0.028 0.000 1.385 273 I CB -0.381 37.631 38.000 0.020 0.000 1.064 273 I HN 0.379 nan 8.210 nan 0.000 0.414 274 A N 0.753 123.583 122.820 0.018 0.000 1.908 274 A HA -0.237 4.085 4.320 0.004 0.000 0.218 274 A C 2.341 179.926 177.584 0.001 0.000 1.181 274 A CA 1.647 53.685 52.037 0.001 0.000 0.627 274 A CB -0.574 18.426 19.000 0.000 0.000 0.818 274 A HN 0.333 nan 8.150 nan 0.000 0.445 275 M N -0.604 119.005 119.600 0.014 0.000 2.117 275 M HA -0.171 4.312 4.480 0.004 0.000 0.262 275 M C 2.511 178.827 176.300 0.027 0.000 1.065 275 M CA 1.534 56.844 55.300 0.017 0.000 1.114 275 M CB -0.399 32.215 32.600 0.023 0.000 1.361 275 M HN 0.492 nan 8.290 nan 0.000 0.408 276 A N -0.673 122.171 122.820 0.040 0.000 1.898 276 A HA -0.150 4.173 4.320 0.004 0.000 0.216 276 A C 2.239 179.876 177.584 0.088 0.000 1.181 276 A CA 1.455 53.529 52.037 0.062 0.000 0.620 276 A CB -1.144 17.892 19.000 0.060 0.000 0.819 276 A HN 0.601 nan 8.150 nan 0.000 0.442 277 C N -0.992 118.345 119.300 0.062 0.000 2.435 277 C HA -0.017 4.445 4.460 0.004 0.000 0.279 277 C C 2.661 177.593 174.990 -0.096 0.000 1.321 277 C CA 1.289 60.294 59.018 -0.023 0.000 1.752 277 C CB -0.864 26.798 27.740 -0.130 0.000 1.959 277 C HN 0.748 nan 8.230 nan 0.000 0.500 278 E N 1.421 121.591 120.200 -0.049 0.000 2.072 278 E HA -0.189 4.163 4.350 0.004 0.000 0.191 278 E C 2.049 178.641 176.600 -0.014 0.000 0.985 278 E CA 1.427 57.800 56.400 -0.044 0.000 0.801 278 E CB -0.358 29.325 29.700 -0.028 0.000 0.750 278 E HN 0.688 nan 8.360 nan 0.000 0.452 279 E N -0.584 119.626 120.200 0.016 0.000 2.150 279 E HA -0.007 4.345 4.350 0.004 0.000 0.193 279 E C 0.372 177.006 176.600 0.056 0.000 0.985 279 E CA 0.740 57.161 56.400 0.034 0.000 0.814 279 E CB -0.100 29.627 29.700 0.045 0.000 0.752 279 E HN 0.286 nan 8.360 nan 0.000 0.466 280 G N -0.372 108.486 108.800 0.097 0.000 2.722 280 G HA2 -0.243 3.720 3.960 0.004 0.000 0.686 280 G HA3 -0.243 3.720 3.960 0.004 0.000 0.686 280 G C 0.269 175.274 174.900 0.176 0.000 1.282 280 G CA -0.149 45.062 45.100 0.185 0.000 0.817 280 G HN 0.191 nan 8.290 nan 0.000 0.605 281 L N 1.845 123.185 121.223 0.194 0.000 2.017 281 L HA -0.044 4.299 4.340 0.004 0.000 0.208 281 L C 0.419 177.293 176.870 0.008 0.000 1.073 281 L CA 2.096 56.936 54.840 0.000 0.000 0.745 281 L CB -1.104 40.833 42.059 -0.204 0.000 0.894 281 L HN 0.513 nan 8.230 nan 0.000 0.432 282 P HA -0.203 nan 4.420 nan 0.000 0.215 282 P C 1.444 178.770 177.300 0.044 0.000 1.157 282 P CA 1.982 65.109 63.100 0.044 0.000 0.868 282 P CB -0.028 31.709 31.700 0.062 0.000 0.788 283 A N -0.962 121.888 122.820 0.050 0.000 1.898 283 A HA -0.142 4.181 4.320 0.004 0.000 0.216 283 A C 2.170 179.789 177.584 0.059 0.000 1.181 283 A CA 1.282 53.346 52.037 0.045 0.000 0.620 283 A CB -1.633 17.391 19.000 0.040 0.000 0.819 283 A HN 0.135 nan 8.150 nan 0.000 0.442 284 L N 0.614 121.879 121.223 0.071 0.000 1.989 284 L HA -0.165 4.177 4.340 0.004 0.000 0.211 284 L C 2.352 179.314 176.870 0.155 0.000 1.071 284 L CA 2.308 57.216 54.840 0.114 0.000 0.749 284 L CB -0.433 41.671 42.059 0.075 0.000 0.890 284 L HN 0.588 nan 8.230 nan 0.000 0.431 285 I N -1.271 119.330 120.570 0.051 0.000 2.286 285 I HA -0.196 3.977 4.170 0.004 0.000 0.248 285 I C 2.201 178.365 176.117 0.079 0.000 1.115 285 I CA 1.689 63.009 61.300 0.032 0.000 1.392 285 I CB -0.743 37.231 38.000 -0.043 0.000 1.065 285 I HN 0.274 nan 8.210 nan 0.000 0.418 286 A N 1.763 124.620 122.820 0.061 0.000 1.930 286 A HA -0.222 4.101 4.320 0.004 0.000 0.217 286 A C 2.557 180.164 177.584 0.039 0.000 1.175 286 A CA 1.625 53.690 52.037 0.046 0.000 0.627 286 A CB -0.756 18.265 19.000 0.034 0.000 0.815 286 A HN 0.596 nan 8.150 nan 0.000 0.443 287 R N -1.169 119.358 120.500 0.045 0.000 2.081 287 R HA -0.207 4.135 4.340 0.004 0.000 0.235 287 R C 2.003 178.254 176.300 -0.083 0.000 1.131 287 R CA 2.089 58.174 56.100 -0.026 0.000 0.960 287 R CB -0.437 29.833 30.300 -0.051 0.000 0.856 287 R HN 0.650 nan 8.270 nan 0.000 0.436 288 H N 0.062 119.109 119.070 -0.038 0.000 2.326 288 H HA -0.026 4.533 4.556 0.004 0.000 0.301 288 H C 1.907 177.198 175.328 -0.061 0.000 1.081 288 H CA 1.859 57.877 56.048 -0.050 0.000 1.334 288 H CB -0.021 29.715 29.762 -0.042 0.000 1.385 288 H HN 0.396 nan 8.280 nan 0.000 0.504 289 E N 0.211 120.460 120.200 0.081 0.000 2.085 289 E HA -0.179 4.174 4.350 0.004 0.000 0.194 289 E C 1.392 177.973 176.600 -0.031 0.000 0.994 289 E CA 1.324 57.741 56.400 0.029 0.000 0.801 289 E CB 0.039 29.766 29.700 0.045 0.000 0.743 289 E HN 0.521 nan 8.360 nan 0.000 0.453 290 D N -0.027 120.352 120.400 -0.036 0.000 2.149 290 D HA -0.083 4.559 4.640 0.004 0.000 0.201 290 D C 1.960 178.194 176.300 -0.110 0.000 0.972 290 D CA 0.632 54.597 54.000 -0.058 0.000 0.835 290 D CB -0.317 40.459 40.800 -0.040 0.000 0.966 290 D HN 0.214 nan 8.370 nan 0.000 0.476 291 C N 1.108 120.329 119.300 -0.132 0.000 2.446 291 C HA 0.020 4.483 4.460 0.004 0.000 0.277 291 C C 2.911 177.753 174.990 -0.246 0.000 1.275 291 C CA 0.651 59.569 59.018 -0.166 0.000 1.727 291 C CB -0.908 26.726 27.740 -0.176 0.000 2.010 291 C HN 0.352 nan 8.230 nan 0.000 0.486 292 A N 0.892 123.534 122.820 -0.296 0.000 1.908 292 A HA -0.261 4.062 4.320 0.004 0.000 0.218 292 A C 2.252 179.215 177.584 -1.035 0.000 1.181 292 A CA 2.195 53.867 52.037 -0.608 0.000 0.627 292 A CB -0.630 18.103 19.000 -0.446 0.000 0.818 292 A HN 0.713 nan 8.150 nan 0.000 0.445 293 K N -0.305 119.770 120.400 -0.541 0.000 2.057 293 K HA -0.190 4.132 4.320 0.004 0.000 0.207 293 K C 2.303 178.787 176.600 -0.195 0.000 1.049 293 K CA 1.493 57.606 56.287 -0.289 0.000 0.931 293 K CB -0.299 32.167 32.500 -0.056 0.000 0.714 293 K HN 0.428 nan 8.250 nan 0.000 0.440 294 R N 0.644 121.041 120.500 -0.172 0.000 2.091 294 R HA -0.173 4.169 4.340 0.004 0.000 0.238 294 R C 2.493 178.726 176.300 -0.111 0.000 1.136 294 R CA 1.555 57.591 56.100 -0.107 0.000 0.959 294 R CB -0.377 29.867 30.300 -0.093 0.000 0.856 294 R HN 0.284 nan 8.270 nan 0.000 0.437 295 L N 0.203 121.302 121.223 -0.206 0.000 2.017 295 L HA -0.199 4.143 4.340 0.004 0.000 0.208 295 L C 1.892 178.744 176.870 -0.030 0.000 1.073 295 L CA 1.708 56.454 54.840 -0.157 0.000 0.745 295 L CB -0.611 41.310 42.059 -0.230 0.000 0.894 295 L HN 0.198 nan 8.230 nan 0.000 0.432 296 Y N -0.200 120.099 120.300 -0.001 0.000 2.207 296 Y HA -0.229 4.323 4.550 0.004 0.000 0.287 296 Y C 2.847 178.770 175.900 0.038 0.000 1.156 296 Y CA 1.477 59.589 58.100 0.019 0.000 1.182 296 Y CB -1.042 37.432 38.460 0.022 0.000 0.979 296 Y HN 0.260 nan 8.280 nan 0.000 0.521 297 R N 0.472 121.071 120.500 0.164 0.000 2.062 297 R HA -0.090 4.253 4.340 0.004 0.000 0.229 297 R C 2.495 178.859 176.300 0.107 0.000 1.128 297 R CA 1.335 57.505 56.100 0.117 0.000 0.960 297 R CB -0.850 29.493 30.300 0.073 0.000 0.855 297 R HN 0.432 nan 8.270 nan 0.000 0.432 298 G N 1.489 110.339 108.800 0.084 0.000 2.418 298 G HA2 -0.215 3.748 3.960 0.004 0.000 0.217 298 G HA3 -0.215 3.748 3.960 0.004 0.000 0.217 298 G C 1.626 176.619 174.900 0.155 0.000 1.158 298 G CA 0.622 45.777 45.100 0.091 0.000 0.771 298 G HN 0.245 nan 8.290 nan 0.000 0.545 299 L N -0.241 121.081 121.223 0.164 0.000 2.017 299 L HA -0.120 4.223 4.340 0.004 0.000 0.208 299 L C 3.166 180.239 176.870 0.339 0.000 1.073 299 L CA 1.322 56.316 54.840 0.258 0.000 0.745 299 L CB -0.448 41.713 42.059 0.171 0.000 0.894 299 L HN 0.271 nan 8.230 nan 0.000 0.432 300 Q N -0.438 119.501 119.800 0.230 0.000 2.123 300 Q HA -0.173 4.169 4.340 0.004 0.000 0.199 300 Q C 1.760 177.847 176.000 0.144 0.000 0.966 300 Q CA 1.141 57.054 55.803 0.183 0.000 0.845 300 Q CB -0.047 28.773 28.738 0.136 0.000 0.907 300 Q HN 0.436 nan 8.270 nan 0.000 0.439 301 D N 0.791 121.272 120.400 0.134 0.000 2.182 301 D HA -0.133 4.510 4.640 0.004 0.000 0.201 301 D C 1.286 177.650 176.300 0.107 0.000 0.986 301 D CA 1.308 55.369 54.000 0.102 0.000 0.847 301 D CB -0.040 40.813 40.800 0.088 0.000 0.942 301 D HN 0.256 nan 8.370 nan 0.000 0.467 302 A N -0.721 122.206 122.820 0.178 0.000 2.251 302 A HA 0.461 4.783 4.320 0.004 0.000 0.209 302 A C 1.682 179.264 177.584 -0.004 0.000 1.187 302 A CA 0.912 53.047 52.037 0.165 0.000 0.823 302 A CB -0.065 19.150 19.000 0.360 0.000 0.846 302 A HN 0.234 nan 8.150 nan 0.000 0.486 303 G N -1.808 107.000 108.800 0.013 0.000 2.157 303 G HA2 -0.241 3.722 3.960 0.004 0.000 0.239 303 G HA3 -0.241 3.722 3.960 0.004 0.000 0.239 303 G C -0.026 174.784 174.900 -0.149 0.000 0.982 303 G CA 0.037 45.076 45.100 -0.102 0.000 0.650 303 G HN 0.317 nan 8.290 nan 0.000 0.527 304 F N 0.891 120.909 119.950 0.113 0.000 2.382 304 F HA 0.576 5.105 4.527 0.004 0.000 0.331 304 F C 0.903 176.777 175.800 0.124 0.000 1.121 304 F CA -0.203 57.889 58.000 0.153 0.000 1.183 304 F CB 1.034 40.175 39.000 0.236 0.000 1.207 304 F HN 0.100 nan 8.300 nan 0.000 0.555 305 E N 2.994 123.390 120.200 0.326 0.000 2.158 305 E HA 0.417 4.769 4.350 0.004 0.000 0.271 305 E C -1.278 175.446 176.600 0.207 0.000 0.911 305 E CA -0.614 55.907 56.400 0.202 0.000 0.767 305 E CB 0.919 30.707 29.700 0.147 0.000 1.120 305 E HN 0.515 nan 8.360 nan 0.000 0.405 306 L N 4.777 126.079 121.223 0.132 0.000 2.371 306 L HA 0.150 4.492 4.340 0.004 0.000 0.272 306 L C 0.855 177.791 176.870 0.109 0.000 1.124 306 L CA -0.349 54.555 54.840 0.107 0.000 0.816 306 L CB 0.441 42.500 42.059 0.001 0.000 1.129 306 L HN 0.771 nan 8.230 nan 0.000 0.448 307 Y N 2.742 123.053 120.300 0.017 0.000 2.220 307 Y HA 0.044 4.597 4.550 0.004 0.000 0.291 307 Y C 1.328 177.221 175.900 -0.012 0.000 1.129 307 Y CA 0.937 59.043 58.100 0.009 0.000 1.161 307 Y CB 0.271 38.737 38.460 0.009 0.000 0.997 307 Y HN 0.639 nan 8.280 nan 0.000 0.522 308 A N 0.803 123.685 122.820 0.104 0.000 2.322 308 A HA 0.097 4.419 4.320 0.004 0.000 0.269 308 A C -0.385 177.150 177.584 -0.082 0.000 1.094 308 A CA -0.324 51.719 52.037 0.010 0.000 0.807 308 A CB -0.170 18.872 19.000 0.070 0.000 1.047 308 A HN 0.415 nan 8.150 nan 0.000 0.487 309 D N 2.008 122.354 120.400 -0.090 0.000 2.493 309 D HA 0.040 4.682 4.640 0.004 0.000 0.240 309 D C -1.280 174.968 176.300 -0.086 0.000 1.142 309 D CA -1.081 52.867 54.000 -0.087 0.000 0.872 309 D CB 0.985 41.743 40.800 -0.071 0.000 1.173 309 D HN 0.195 nan 8.370 nan 0.000 0.467 310 P HA -0.187 nan 4.420 nan 0.000 0.220 310 P C 1.026 178.281 177.300 -0.075 0.000 1.144 310 P CA 1.381 64.413 63.100 -0.113 0.000 0.800 310 P CB -0.031 31.614 31.700 -0.091 0.000 0.772 311 K N -0.991 119.378 120.400 -0.052 0.000 2.418 311 K HA -0.003 4.319 4.320 0.004 0.000 0.195 311 K C 0.500 177.085 176.600 -0.026 0.000 1.035 311 K CA 0.864 57.131 56.287 -0.033 0.000 1.003 311 K CB -0.155 32.327 32.500 -0.030 0.000 0.793 311 K HN -0.040 nan 8.250 nan 0.000 0.494 312 D N 1.202 121.584 120.400 -0.030 0.000 2.501 312 D HA 0.118 4.760 4.640 0.004 0.000 0.224 312 D C -0.436 175.864 176.300 -0.000 0.000 1.202 312 D CA -0.138 53.852 54.000 -0.016 0.000 0.829 312 D CB 0.536 41.327 40.800 -0.015 0.000 1.023 312 D HN 0.137 nan 8.370 nan 0.000 0.499 313 R N 0.886 121.384 120.500 -0.003 0.000 2.390 313 R HA 0.317 4.659 4.340 0.004 0.000 0.291 313 R C -0.131 176.215 176.300 0.076 0.000 1.070 313 R CA -0.721 55.393 56.100 0.023 0.000 1.014 313 R CB 1.447 31.721 30.300 -0.043 0.000 1.007 313 R HN -0.031 nan 8.270 nan 0.000 0.466 314 L N 2.837 124.112 121.223 0.087 0.000 2.265 314 L HA 0.096 4.438 4.340 0.004 0.000 0.288 314 L C 1.337 178.278 176.870 0.118 0.000 1.058 314 L CA 0.397 55.282 54.840 0.075 0.000 0.809 314 L CB 1.563 43.648 42.059 0.044 0.000 1.179 314 L HN 0.776 nan 8.230 nan 0.000 0.429 315 S N 1.381 117.143 115.700 0.104 0.000 2.383 315 S HA -0.220 4.253 4.470 0.004 0.000 0.229 315 S C 1.534 176.178 174.600 0.072 0.000 1.030 315 S CA 1.619 59.878 58.200 0.098 0.000 1.002 315 S CB -1.055 62.191 63.200 0.076 0.000 0.829 315 S HN 0.866 nan 8.310 nan 0.000 0.467 316 T N -1.062 113.525 114.554 0.056 0.000 3.023 316 T HA 0.237 4.590 4.350 0.004 0.000 0.266 316 T C 0.513 175.237 174.700 0.041 0.000 1.093 316 T CA 0.422 62.554 62.100 0.053 0.000 1.129 316 T CB -0.314 68.556 68.868 0.003 0.000 0.899 316 T HN 0.266 nan 8.240 nan 0.000 0.491 317 V N 1.804 121.747 119.914 0.048 0.000 2.488 317 V HA 0.397 4.520 4.120 0.004 0.000 0.293 317 V C -0.638 175.497 176.094 0.069 0.000 1.027 317 V CA -0.845 61.481 62.300 0.044 0.000 0.862 317 V CB 1.789 33.636 31.823 0.040 0.000 1.008 317 V HN 0.281 nan 8.190 nan 0.000 0.428 318 T N 3.372 117.961 114.554 0.059 0.000 2.749 318 T HA 0.459 4.812 4.350 0.004 0.000 0.287 318 T C 0.273 174.996 174.700 0.038 0.000 0.970 318 T CA -0.373 61.785 62.100 0.097 0.000 0.980 318 T CB 1.029 69.986 68.868 0.150 0.000 0.924 318 T HN 0.814 nan 8.240 nan 0.000 0.456 319 T N 1.516 116.104 114.554 0.057 0.000 2.799 319 T HA 0.680 5.033 4.350 0.004 0.000 0.286 319 T C -0.154 174.604 174.700 0.096 0.000 0.973 319 T CA -0.905 61.210 62.100 0.025 0.000 1.035 319 T CB 0.523 69.375 68.868 -0.026 0.000 0.932 319 T HN 0.569 nan 8.240 nan 0.000 0.469 320 I N 0.171 120.803 120.570 0.104 0.000 2.498 320 I HA 0.521 4.693 4.170 0.004 0.000 0.290 320 I C -0.464 175.821 176.117 0.279 0.000 1.032 320 I CA -1.062 60.356 61.300 0.197 0.000 1.073 320 I CB 1.707 39.777 38.000 0.117 0.000 1.251 320 I HN 0.530 nan 8.210 nan 0.000 0.426 321 K N 5.503 126.083 120.400 0.299 0.000 2.484 321 K HA 0.220 4.542 4.320 0.004 0.000 0.280 321 K C -0.590 176.216 176.600 0.344 0.000 1.013 321 K CA -0.370 56.077 56.287 0.267 0.000 1.029 321 K CB 0.663 33.307 32.500 0.239 0.000 0.902 321 K HN 0.534 nan 8.250 nan 0.000 0.481 322 V N 6.203 126.234 119.914 0.195 0.000 2.450 322 V HA 0.018 4.141 4.120 0.004 0.000 0.281 322 V C -1.835 174.417 176.094 0.263 0.000 1.019 322 V CA -1.310 61.125 62.300 0.225 0.000 1.062 322 V CB -0.052 31.744 31.823 -0.046 0.000 0.979 322 V HN 0.674 nan 8.190 nan 0.000 0.477 323 P HA 0.180 nan 4.420 nan 0.000 0.269 323 P C -0.674 176.711 177.300 0.141 0.000 1.209 323 P CA -0.506 62.718 63.100 0.206 0.000 0.776 323 P CB 0.309 32.111 31.700 0.170 0.000 0.876 324 Q N 1.419 121.272 119.800 0.089 0.000 2.283 324 Q HA 0.317 4.659 4.340 0.004 0.000 0.301 324 Q C 1.269 177.305 176.000 0.060 0.000 1.063 324 Q CA 0.693 56.535 55.803 0.065 0.000 0.952 324 Q CB -0.799 27.963 28.738 0.041 0.000 1.166 324 Q HN 0.818 nan 8.270 nan 0.000 0.381 325 G N 0.679 109.515 108.800 0.060 0.000 2.258 325 G HA2 -0.274 3.689 3.960 0.004 0.000 0.233 325 G HA3 -0.274 3.689 3.960 0.004 0.000 0.233 325 G C 0.003 174.942 174.900 0.064 0.000 1.006 325 G CA -0.111 45.018 45.100 0.048 0.000 0.620 325 G HN 1.475 nan 8.290 nan 0.000 0.511 326 V N 0.180 120.159 119.914 0.107 0.000 2.509 326 V HA 0.693 4.815 4.120 0.004 0.000 0.284 326 V C -0.195 175.987 176.094 0.147 0.000 1.047 326 V CA -0.460 61.925 62.300 0.142 0.000 0.952 326 V CB 1.872 33.828 31.823 0.222 0.000 0.988 326 V HN 0.216 nan 8.190 nan 0.000 0.469 327 D N 7.095 127.553 120.400 0.096 0.000 2.352 327 D HA 0.096 4.738 4.640 0.004 0.000 0.245 327 D C 1.054 177.387 176.300 0.056 0.000 1.224 327 D CA -0.455 53.556 54.000 0.019 0.000 0.879 327 D CB 0.705 41.477 40.800 -0.048 0.000 1.057 327 D HN 0.883 nan 8.370 nan 0.000 0.491 328 W N 4.599 125.924 121.300 0.041 0.000 2.388 328 W HA -0.109 4.554 4.660 0.004 0.000 0.294 328 W C 1.000 177.637 176.519 0.196 0.000 1.212 328 W CA -0.007 57.368 57.345 0.050 0.000 1.271 328 W CB -0.701 28.460 29.460 -0.498 0.000 1.126 328 W HN 0.314 nan 8.180 nan 0.000 0.535 329 L N 1.556 122.074 121.223 -1.175 0.000 2.093 329 L HA -0.156 4.186 4.340 0.004 0.000 0.208 329 L C 2.702 179.368 176.870 -0.341 0.000 1.085 329 L CA 1.645 55.814 54.840 -1.119 0.000 0.755 329 L CB -0.314 41.016 42.059 -1.214 0.000 0.904 329 L HN -0.056 nan 8.230 nan 0.000 0.435 330 K N -0.321 119.954 120.400 -0.208 0.000 2.057 330 K HA -0.147 4.175 4.320 0.004 0.000 0.207 330 K C 2.102 178.749 176.600 0.079 0.000 1.049 330 K CA 1.308 57.569 56.287 -0.042 0.000 0.931 330 K CB -0.168 32.312 32.500 -0.034 0.000 0.714 330 K HN 0.347 nan 8.250 nan 0.000 0.440 331 A N 1.628 124.536 122.820 0.145 0.000 1.877 331 A HA -0.149 4.174 4.320 0.004 0.000 0.216 331 A C 2.395 180.143 177.584 0.273 0.000 1.186 331 A CA 1.930 54.096 52.037 0.215 0.000 0.620 331 A CB -0.757 18.428 19.000 0.308 0.000 0.822 331 A HN 0.337 nan 8.150 nan 0.000 0.443 332 A N -0.592 122.423 122.820 0.324 0.000 1.883 332 A HA -0.241 4.081 4.320 0.004 0.000 0.217 332 A C 2.134 179.835 177.584 0.196 0.000 1.186 332 A CA 1.778 53.999 52.037 0.308 0.000 0.624 332 A CB -0.645 18.584 19.000 0.382 0.000 0.822 332 A HN 0.674 nan 8.150 nan 0.000 0.444 333 Q N -2.171 117.706 119.800 0.129 0.000 2.119 333 Q HA -0.182 4.160 4.340 0.004 0.000 0.201 333 Q C 2.014 178.079 176.000 0.108 0.000 0.972 333 Q CA 1.653 57.509 55.803 0.087 0.000 0.847 333 Q CB -0.376 28.384 28.738 0.037 0.000 0.903 333 Q HN 0.829 nan 8.270 nan 0.000 0.433 334 Y N 1.159 121.483 120.300 0.039 0.000 2.128 334 Y HA -0.281 4.271 4.550 0.004 0.000 0.284 334 Y C 2.283 178.222 175.900 0.065 0.000 1.154 334 Y CA 1.574 59.694 58.100 0.033 0.000 1.149 334 Y CB -0.312 38.167 38.460 0.032 0.000 0.976 334 Y HN 0.095 nan 8.280 nan 0.000 0.505 335 A N -0.274 122.682 122.820 0.226 0.000 1.930 335 A HA -0.203 4.119 4.320 0.004 0.000 0.217 335 A C 2.201 179.857 177.584 0.119 0.000 1.175 335 A CA 1.926 54.093 52.037 0.216 0.000 0.627 335 A CB -0.793 18.357 19.000 0.249 0.000 0.815 335 A HN 0.595 nan 8.150 nan 0.000 0.443 336 M N 0.036 119.686 119.600 0.082 0.000 2.123 336 M HA -0.017 4.466 4.480 0.004 0.000 0.263 336 M C 1.776 178.066 176.300 -0.017 0.000 1.069 336 M CA 1.833 57.164 55.300 0.053 0.000 1.133 336 M CB -0.495 32.143 32.600 0.063 0.000 1.356 336 M HN 0.335 nan 8.290 nan 0.000 0.415 337 K N -1.031 119.327 120.400 -0.070 0.000 2.097 337 K HA -0.126 4.197 4.320 0.004 0.000 0.206 337 K C 2.031 178.502 176.600 -0.216 0.000 1.049 337 K CA 1.880 58.094 56.287 -0.121 0.000 0.933 337 K CB -0.530 31.895 32.500 -0.125 0.000 0.717 337 K HN 0.627 nan 8.250 nan 0.000 0.442 338 T N -1.966 112.370 114.554 -0.364 0.000 2.976 338 T HA -0.056 4.296 4.350 0.004 0.000 0.257 338 T C 1.431 175.800 174.700 -0.551 0.000 1.051 338 T CA 0.610 62.364 62.100 -0.577 0.000 1.141 338 T CB -0.047 68.243 68.868 -0.962 0.000 0.881 338 T HN 0.262 nan 8.240 nan 0.000 0.461 339 Y N 0.284 120.519 120.300 -0.110 0.000 2.527 339 Y HA 0.540 5.093 4.550 0.004 0.000 0.247 339 Y C 0.881 176.765 175.900 -0.026 0.000 1.138 339 Y CA -0.831 57.238 58.100 -0.052 0.000 1.228 339 Y CB 0.525 38.967 38.460 -0.030 0.000 1.252 339 Y HN -0.025 nan 8.280 nan 0.000 0.531 340 L N 1.015 122.296 121.223 0.097 0.000 3.839 340 L HA -0.209 4.133 4.340 0.004 0.000 0.416 340 L C -0.283 176.642 176.870 0.092 0.000 1.195 340 L CA 0.354 55.239 54.840 0.075 0.000 0.946 340 L CB -1.561 40.530 42.059 0.053 0.000 1.891 340 L HN 0.176 nan 8.230 nan 0.000 0.963 341 V N -1.053 118.934 119.914 0.121 0.000 2.459 341 V HA 0.525 4.647 4.120 0.004 0.000 0.295 341 V C 0.330 176.486 176.094 0.103 0.000 1.029 341 V CA -0.432 61.924 62.300 0.093 0.000 0.874 341 V CB 2.006 33.865 31.823 0.059 0.000 0.985 341 V HN 0.300 nan 8.190 nan 0.000 0.438 342 E N 6.135 126.387 120.200 0.088 0.000 2.167 342 E HA 0.509 4.861 4.350 0.004 0.000 0.284 342 E C -0.624 176.043 176.600 0.113 0.000 1.016 342 E CA -0.674 55.790 56.400 0.107 0.000 0.817 342 E CB 1.244 30.999 29.700 0.091 0.000 1.080 342 E HN 0.880 nan 8.360 nan 0.000 0.397 343 I N 0.973 121.641 120.570 0.165 0.000 2.530 343 I HA 0.549 4.722 4.170 0.004 0.000 0.297 343 I C -0.644 175.641 176.117 0.280 0.000 1.011 343 I CA -0.635 60.774 61.300 0.181 0.000 1.107 343 I CB 2.284 40.402 38.000 0.196 0.000 1.285 343 I HN 0.201 nan 8.210 nan 0.000 0.436 344 S N 2.774 118.620 115.700 0.243 0.000 2.664 344 S HA 0.801 5.274 4.470 0.004 0.000 0.304 344 S C 0.277 174.973 174.600 0.160 0.000 1.099 344 S CA -0.308 58.023 58.200 0.218 0.000 1.003 344 S CB 1.700 64.957 63.200 0.094 0.000 1.092 344 S HN 0.998 nan 8.310 nan 0.000 0.525 345 G N 0.128 108.819 108.800 -0.182 0.000 2.630 345 G HA2 0.638 4.600 3.960 0.004 0.000 0.223 345 G HA3 0.638 4.600 3.960 0.004 0.000 0.223 345 G C 0.279 174.824 174.900 -0.592 0.000 1.434 345 G CA -0.224 44.313 45.100 -0.938 0.000 1.057 345 G HN 0.829 nan 8.290 nan 0.000 0.570 346 G N -1.868 106.508 108.800 -0.707 0.000 2.671 346 G HA2 0.567 4.530 3.960 0.004 0.000 0.275 346 G HA3 0.567 4.530 3.960 0.004 0.000 0.275 346 G C -1.312 173.381 174.900 -0.344 0.000 1.368 346 G CA -0.662 44.169 45.100 -0.449 0.000 1.044 346 G HN 0.648 nan 8.290 nan 0.000 0.543 347 L N -0.660 120.381 121.223 -0.304 0.000 2.526 347 L HA 0.515 4.857 4.340 0.004 0.000 0.263 347 L C 0.953 177.628 176.870 -0.324 0.000 0.943 347 L CA 0.475 55.117 54.840 -0.330 0.000 0.859 347 L CB 1.384 43.248 42.059 -0.326 0.000 1.313 347 L HN 1.248 nan 8.230 nan 0.000 0.406 348 G N 5.332 113.934 108.800 -0.331 0.000 2.602 348 G HA2 -0.293 3.670 3.960 0.004 0.000 0.310 348 G HA3 -0.293 3.670 3.960 0.004 0.000 0.310 348 G C -1.561 173.288 174.900 -0.085 0.000 1.183 348 G CA 0.400 45.410 45.100 -0.150 0.000 0.979 348 G HN 0.545 nan 8.290 nan 0.000 0.545 349 P HA 0.005 nan 4.420 nan 0.000 0.223 349 P C 1.562 178.820 177.300 -0.071 0.000 1.151 349 P CA 2.743 65.838 63.100 -0.007 0.000 0.787 349 P CB -0.336 31.408 31.700 0.074 0.000 0.788 350 T N -3.849 110.604 114.554 -0.169 0.000 3.122 350 T HA 0.456 4.809 4.350 0.004 0.000 0.250 350 T C 0.910 175.434 174.700 -0.294 0.000 1.067 350 T CA -0.333 61.595 62.100 -0.287 0.000 0.966 350 T CB -0.560 68.017 68.868 -0.486 0.000 1.002 350 T HN 0.079 nan 8.240 nan 0.000 0.542 351 A N 0.687 123.366 122.820 -0.234 0.000 2.546 351 A HA 0.522 4.844 4.320 0.004 0.000 0.243 351 A C 1.770 179.212 177.584 -0.236 0.000 1.063 351 A CA 0.300 52.185 52.037 -0.254 0.000 0.757 351 A CB -1.094 17.811 19.000 -0.159 0.000 0.991 351 A HN 1.458 nan 8.150 nan 0.000 0.503 352 G N 1.524 110.097 108.800 -0.379 0.000 2.212 352 G HA2 -0.321 3.642 3.960 0.004 0.000 0.266 352 G HA3 -0.321 3.642 3.960 0.004 0.000 0.266 352 G C 0.689 175.434 174.900 -0.258 0.000 0.978 352 G CA 0.967 45.918 45.100 -0.249 0.000 0.632 352 G HN 0.826 nan 8.290 nan 0.000 0.537 353 Q N -0.771 118.846 119.800 -0.305 0.000 2.378 353 Q HA 0.458 4.801 4.340 0.004 0.000 0.229 353 Q C 0.973 176.829 176.000 -0.239 0.000 0.882 353 Q CA 1.001 56.689 55.803 -0.191 0.000 0.936 353 Q CB 1.440 30.111 28.738 -0.112 0.000 1.092 353 Q HN 1.056 nan 8.270 nan 0.000 0.535 354 V N -3.048 116.617 119.914 -0.414 0.000 3.130 354 V HA 0.600 4.723 4.120 0.004 0.000 0.310 354 V C -1.097 174.699 176.094 -0.498 0.000 1.158 354 V CA -1.219 60.878 62.300 -0.338 0.000 1.029 354 V CB 1.383 33.021 31.823 -0.308 0.000 1.057 354 V HN -0.048 nan 8.190 nan 0.000 0.436 355 F N 0.742 120.637 119.950 -0.093 0.000 2.399 355 F HA 0.794 5.323 4.527 0.004 0.000 0.328 355 F C 0.801 176.506 175.800 -0.158 0.000 1.084 355 F CA -0.592 57.351 58.000 -0.095 0.000 1.053 355 F CB 1.728 40.745 39.000 0.027 0.000 1.209 355 F HN 0.388 nan 8.300 nan 0.000 0.502 356 R N 2.691 123.222 120.500 0.053 0.000 2.476 356 R HA 0.564 4.907 4.340 0.004 0.000 0.305 356 R C -1.417 174.865 176.300 -0.030 0.000 0.965 356 R CA -0.609 55.481 56.100 -0.018 0.000 0.867 356 R CB 1.908 32.185 30.300 -0.039 0.000 1.176 356 R HN 0.573 nan 8.270 nan 0.000 0.447 357 I N 1.944 122.462 120.570 -0.086 0.000 2.339 357 I HA 0.321 4.493 4.170 0.004 0.000 0.290 357 I C 0.685 176.773 176.117 -0.049 0.000 0.994 357 I CA -0.586 60.651 61.300 -0.105 0.000 1.191 357 I CB 1.941 39.810 38.000 -0.218 0.000 1.343 357 I HN 0.675 nan 8.210 nan 0.000 0.458 358 G N 7.173 115.958 108.800 -0.024 0.000 2.338 358 G HA2 0.635 4.597 3.960 0.004 0.000 0.298 358 G HA3 0.635 4.597 3.960 0.004 0.000 0.298 358 G C -0.692 174.203 174.900 -0.008 0.000 1.140 358 G CA -0.458 44.642 45.100 -0.000 0.000 0.860 358 G HN 0.498 nan 8.290 nan 0.000 0.470 359 L N 2.751 123.979 121.223 0.008 0.000 2.324 359 L HA 0.521 4.863 4.340 0.004 0.000 0.274 359 L C -0.163 176.770 176.870 0.105 0.000 1.012 359 L CA -0.163 54.677 54.840 0.000 0.000 0.859 359 L CB 1.123 43.152 42.059 -0.049 0.000 1.224 359 L HN 0.341 nan 8.230 nan 0.000 0.429 360 M N 2.063 121.720 119.600 0.095 0.000 2.224 360 M HA 0.500 4.983 4.480 0.004 0.000 0.281 360 M C 0.634 177.038 176.300 0.173 0.000 1.025 360 M CA -0.272 55.150 55.300 0.203 0.000 0.954 360 M CB 2.238 34.897 32.600 0.098 0.000 1.639 360 M HN 0.695 nan 8.290 nan 0.000 0.461 361 G N 1.757 110.777 108.800 0.367 0.000 2.596 361 G HA2 -0.287 3.675 3.960 0.004 0.000 0.304 361 G HA3 -0.287 3.675 3.960 0.004 0.000 0.304 361 G C 0.595 175.520 174.900 0.040 0.000 1.189 361 G CA 0.367 45.573 45.100 0.177 0.000 0.986 361 G HN 0.646 nan 8.290 nan 0.000 0.548 362 Q N 0.705 120.523 119.800 0.029 0.000 2.248 362 Q HA -0.099 4.243 4.340 0.004 0.000 0.208 362 Q C 2.254 178.239 176.000 -0.025 0.000 0.984 362 Q CA 1.821 57.624 55.803 0.000 0.000 0.875 362 Q CB -0.303 28.441 28.738 0.011 0.000 0.910 362 Q HN 0.620 nan 8.270 nan 0.000 0.433 363 N N -0.114 118.571 118.700 -0.024 0.000 2.353 363 N HA 0.048 4.791 4.740 0.004 0.000 0.185 363 N C 0.025 175.481 175.510 -0.090 0.000 1.098 363 N CA 0.362 53.388 53.050 -0.041 0.000 0.872 363 N CB 0.345 38.822 38.487 -0.017 0.000 0.970 363 N HN 0.066 nan 8.380 nan 0.000 0.467 364 A N 1.122 123.847 122.820 -0.158 0.000 3.056 364 A HA 0.360 4.682 4.320 0.004 0.000 0.274 364 A C 0.422 177.872 177.584 -0.224 0.000 1.661 364 A CA -0.335 51.535 52.037 -0.279 0.000 1.363 364 A CB -0.852 17.732 19.000 -0.693 0.000 1.139 364 A HN 0.180 nan 8.150 nan 0.000 0.598 365 T N -3.287 111.182 114.554 -0.141 0.000 2.901 365 T HA 0.482 4.834 4.350 0.004 0.000 0.293 365 T C 1.163 175.809 174.700 -0.091 0.000 1.084 365 T CA 0.189 62.224 62.100 -0.107 0.000 1.008 365 T CB 1.150 69.972 68.868 -0.076 0.000 1.170 365 T HN 0.570 nan 8.240 nan 0.000 0.509 366 T N -0.703 113.806 114.554 -0.075 0.000 2.788 366 T HA -0.097 4.255 4.350 0.004 0.000 0.268 366 T C 1.384 176.051 174.700 -0.056 0.000 1.044 366 T CA 1.454 63.515 62.100 -0.065 0.000 1.139 366 T CB -0.644 68.193 68.868 -0.051 0.000 0.867 366 T HN 0.679 nan 8.240 nan 0.000 0.454 367 E N 1.450 121.620 120.200 -0.049 0.000 2.077 367 E HA -0.032 4.321 4.350 0.004 0.000 0.193 367 E C 2.526 179.096 176.600 -0.050 0.000 0.989 367 E CA 1.137 57.512 56.400 -0.043 0.000 0.800 367 E CB -0.258 29.421 29.700 -0.035 0.000 0.746 367 E HN 0.560 nan 8.360 nan 0.000 0.452 368 R N 0.098 120.565 120.500 -0.056 0.000 2.153 368 R HA 0.023 4.365 4.340 0.004 0.000 0.218 368 R C 2.294 178.553 176.300 -0.068 0.000 1.072 368 R CA 0.699 56.764 56.100 -0.058 0.000 0.990 368 R CB -0.280 29.988 30.300 -0.053 0.000 0.889 368 R HN 0.057 nan 8.270 nan 0.000 0.452 369 V N 1.962 121.830 119.914 -0.077 0.000 2.255 369 V HA -0.274 3.848 4.120 0.004 0.000 0.247 369 V C 1.566 177.619 176.094 -0.068 0.000 1.051 369 V CA 2.090 64.340 62.300 -0.084 0.000 1.018 369 V CB -0.422 31.344 31.823 -0.095 0.000 0.641 369 V HN 0.246 nan 8.190 nan 0.000 0.445 370 D N -0.433 119.933 120.400 -0.057 0.000 2.117 370 D HA -0.181 4.461 4.640 0.004 0.000 0.197 370 D C 2.284 178.551 176.300 -0.054 0.000 0.987 370 D CA 1.327 55.300 54.000 -0.045 0.000 0.829 370 D CB -0.349 40.429 40.800 -0.037 0.000 0.961 370 D HN 0.231 nan 8.370 nan 0.000 0.460 371 R N 0.990 121.450 120.500 -0.066 0.000 2.073 371 R HA -0.083 4.260 4.340 0.004 0.000 0.234 371 R C 2.121 178.361 176.300 -0.099 0.000 1.134 371 R CA 1.049 57.093 56.100 -0.093 0.000 0.952 371 R CB -1.035 29.215 30.300 -0.085 0.000 0.850 371 R HN 0.138 nan 8.270 nan 0.000 0.433 372 V N 0.184 120.053 119.914 -0.074 0.000 2.427 372 V HA -0.116 4.006 4.120 0.004 0.000 0.248 372 V C 2.166 178.243 176.094 -0.029 0.000 1.051 372 V CA 1.646 63.910 62.300 -0.060 0.000 1.048 372 V CB -0.281 31.497 31.823 -0.075 0.000 0.666 372 V HN 0.389 nan 8.190 nan 0.000 0.456 373 L N -0.097 121.105 121.223 -0.034 0.000 1.990 373 L HA -0.256 4.087 4.340 0.004 0.000 0.213 373 L C 2.744 179.638 176.870 0.041 0.000 1.072 373 L CA 2.451 57.298 54.840 0.012 0.000 0.755 373 L CB -0.746 41.315 42.059 0.002 0.000 0.889 373 L HN 0.443 nan 8.230 nan 0.000 0.432 374 Q N -0.037 119.757 119.800 -0.010 0.000 2.002 374 Q HA -0.245 4.097 4.340 0.004 0.000 0.204 374 Q C 2.311 178.286 176.000 -0.042 0.000 0.988 374 Q CA 2.801 58.586 55.803 -0.030 0.000 0.843 374 Q CB -0.368 28.322 28.738 -0.079 0.000 0.908 374 Q HN 0.446 nan 8.270 nan 0.000 0.420 375 V N 0.294 120.142 119.914 -0.110 0.000 2.515 375 V HA -0.178 3.944 4.120 0.004 0.000 0.250 375 V C 2.155 178.290 176.094 0.068 0.000 1.058 375 V CA 1.921 64.167 62.300 -0.089 0.000 1.064 375 V CB -0.860 30.784 31.823 -0.300 0.000 0.675 375 V HN 0.452 nan 8.190 nan 0.000 0.461 376 F N 1.522 121.408 119.950 -0.106 0.000 2.075 376 F HA -0.145 4.384 4.527 0.004 0.000 0.297 376 F C 2.456 178.178 175.800 -0.130 0.000 1.113 376 F CA 2.499 60.390 58.000 -0.182 0.000 1.218 376 F CB -0.597 38.216 39.000 -0.311 0.000 0.984 376 F HN 0.229 nan 8.300 nan 0.000 0.472 377 Q N 0.029 119.756 119.800 -0.123 0.000 2.077 377 Q HA -0.258 4.085 4.340 0.004 0.000 0.206 377 Q C 2.225 178.185 176.000 -0.066 0.000 0.989 377 Q CA 2.255 58.010 55.803 -0.080 0.000 0.853 377 Q CB -0.367 28.420 28.738 0.082 0.000 0.907 377 Q HN 0.586 nan 8.270 nan 0.000 0.418 378 E N 0.054 120.258 120.200 0.007 0.000 2.077 378 E HA -0.182 4.171 4.350 0.004 0.000 0.193 378 E C 1.942 178.535 176.600 -0.012 0.000 0.989 378 E CA 0.868 57.306 56.400 0.063 0.000 0.800 378 E CB -0.101 29.737 29.700 0.230 0.000 0.746 378 E HN 0.350 nan 8.360 nan 0.000 0.452 379 A N 0.825 123.667 122.820 0.038 0.000 1.902 379 A HA -0.141 4.181 4.320 0.004 0.000 0.217 379 A C 2.482 179.952 177.584 -0.190 0.000 1.181 379 A CA 1.168 53.207 52.037 0.004 0.000 0.623 379 A CB -0.621 18.485 19.000 0.178 0.000 0.818 379 A HN 0.116 nan 8.150 nan 0.000 0.443 380 V N -0.127 119.626 119.914 -0.268 0.000 2.358 380 V HA -0.227 3.896 4.120 0.004 0.000 0.246 380 V C 3.051 179.069 176.094 -0.128 0.000 1.047 380 V CA 1.870 64.050 62.300 -0.200 0.000 1.035 380 V CB -1.235 30.425 31.823 -0.271 0.000 0.658 380 V HN 0.612 nan 8.190 nan 0.000 0.452 381 A N 0.129 122.872 122.820 -0.129 0.000 1.902 381 A HA -0.133 4.190 4.320 0.004 0.000 0.217 381 A C 2.423 179.911 177.584 -0.160 0.000 1.181 381 A CA 2.069 54.042 52.037 -0.107 0.000 0.623 381 A CB -0.794 18.165 19.000 -0.068 0.000 0.818 381 A HN 0.579 nan 8.150 nan 0.000 0.443 382 A N -0.306 122.340 122.820 -0.291 0.000 1.972 382 A HA 0.015 4.338 4.320 0.004 0.000 0.219 382 A C 2.116 179.516 177.584 -0.308 0.000 1.169 382 A CA 2.093 53.866 52.037 -0.440 0.000 0.635 382 A CB -0.844 17.453 19.000 -1.172 0.000 0.810 382 A HN 1.257 nan 8.150 nan 0.000 0.446 383 V N -3.335 116.444 119.914 -0.225 0.000 3.660 383 V HA 0.279 4.402 4.120 0.004 0.000 0.276 383 V C 0.625 176.686 176.094 -0.054 0.000 1.317 383 V CA 0.180 62.412 62.300 -0.113 0.000 1.097 383 V CB -0.628 31.160 31.823 -0.060 0.000 0.863 383 V HN 0.330 nan 8.190 nan 0.000 0.438 384 K N 2.130 122.497 120.400 -0.055 0.000 2.350 384 K HA 0.380 4.702 4.320 0.004 0.000 0.279 384 K C -1.718 174.865 176.600 -0.028 0.000 1.027 384 K CA -1.315 54.957 56.287 -0.025 0.000 0.969 384 K CB 0.524 33.007 32.500 -0.029 0.000 0.954 384 K HN 0.327 nan 8.250 nan 0.000 0.474 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 385 P CB 0.000 31.697 31.700 -0.006 0.000 0.726