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 2ag8_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVYFLGGGNX AAAVAGGLVK QGGYRIYIAN RGAEKRERLE KELGVETSAT DATA SEQUENCE LPELHSDDVL ILAVKPQDXE AACKNIRTNG ALVLSVAAGL SVGTLSRYLG DATA SEQUENCE GTRRIVRVXP NTPGKIGLGV SGXYAEAEVS ETDRRIADRI XKSVGLTVWL DATA SEQUENCE DDEEKXHGIT GISGSGPAYV FYLLDALQNA AIRQGFDXAE ARALSLATFK DATA SEQUENCE GAVALAEQTG EDFEKLQKNV TSKGGTTHEA VEAFRRHRVA EAISEGVCAC DATA SEQUENCE VRRSQEXERQ YQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.395 175.510 -0.191 0.000 1.280 2 N CA 0.000 52.947 53.050 -0.172 0.000 0.885 2 N CB 0.000 38.281 38.487 -0.344 0.000 1.341 3 V N 2.652 122.410 119.914 -0.259 0.000 2.398 3 V HA 0.365 4.485 4.120 -0.001 0.000 0.282 3 V C -1.043 174.891 176.094 -0.266 0.000 1.014 3 V CA -0.604 61.560 62.300 -0.226 0.000 0.838 3 V CB 0.326 32.058 31.823 -0.152 0.000 1.018 3 V HN 0.505 nan 8.190 nan 0.000 0.432 4 Y N 4.184 124.462 120.300 -0.036 0.000 2.316 4 Y HA 0.573 5.122 4.550 -0.001 0.000 0.331 4 Y C -0.086 175.757 175.900 -0.094 0.000 1.083 4 Y CA -0.602 57.518 58.100 0.034 0.000 1.206 4 Y CB 0.797 39.242 38.460 -0.025 0.000 1.195 4 Y HN 0.488 nan 8.280 nan 0.000 0.497 5 F N 3.405 123.499 119.950 0.240 0.000 2.444 5 F HA 0.352 4.878 4.527 -0.001 0.000 0.342 5 F C -0.180 175.699 175.800 0.132 0.000 1.121 5 F CA -0.819 57.261 58.000 0.133 0.000 0.997 5 F CB 1.161 40.210 39.000 0.082 0.000 1.130 5 F HN 0.277 nan 8.300 nan 0.000 0.454 6 L N 4.324 125.676 121.223 0.214 0.000 2.282 6 L HA 0.636 4.976 4.340 -0.001 0.000 0.287 6 L C 0.049 177.002 176.870 0.138 0.000 1.075 6 L CA 0.035 54.960 54.840 0.141 0.000 0.839 6 L CB -0.103 41.996 42.059 0.068 0.000 1.219 6 L HN 0.832 nan 8.230 nan 0.000 0.434 7 G N 2.494 111.373 108.800 0.132 0.000 3.226 7 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.685 7 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.685 7 G C 0.067 175.022 174.900 0.092 0.000 1.207 7 G CA -0.377 44.780 45.100 0.095 0.000 0.877 7 G HN 0.810 nan 8.290 nan 0.000 0.585 8 G N 0.441 109.262 108.800 0.034 0.000 3.575 8 G HA2 0.646 4.605 3.960 -0.001 0.000 0.273 8 G HA3 0.646 4.605 3.960 -0.001 0.000 0.273 8 G C 1.023 175.897 174.900 -0.044 0.000 1.053 8 G CA 1.040 46.127 45.100 -0.021 0.000 0.803 8 G HN 1.372 nan 8.290 nan 0.000 0.528 9 G N 0.642 109.430 108.800 -0.019 0.000 2.486 9 G HA2 0.250 4.210 3.960 -0.001 0.000 0.272 9 G HA3 0.250 4.210 3.960 -0.001 0.000 0.272 9 G C 0.289 175.166 174.900 -0.037 0.000 1.426 9 G CA -0.606 44.481 45.100 -0.022 0.000 1.058 9 G HN 0.421 nan 8.290 nan 0.000 0.531 13 A N 0.572 123.249 122.820 -0.238 0.000 1.969 13 A HA 0.356 4.676 4.320 -0.001 0.000 0.218 13 A C 2.322 179.806 177.584 -0.167 0.000 1.169 13 A CA 2.336 54.236 52.037 -0.229 0.000 0.635 13 A CB -0.866 18.047 19.000 -0.145 0.000 0.810 13 A HN 1.604 nan 8.150 nan 0.000 0.445 14 A N -0.415 122.344 122.820 -0.101 0.000 1.858 14 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 14 A C 2.218 179.774 177.584 -0.047 0.000 1.190 14 A CA 1.877 53.880 52.037 -0.056 0.000 0.617 14 A CB -0.960 18.025 19.000 -0.025 0.000 0.827 14 A HN 0.394 nan 8.150 nan 0.000 0.443 15 V N -0.112 119.790 119.914 -0.020 0.000 2.358 15 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 15 V C 3.051 179.159 176.094 0.023 0.000 1.047 15 V CA 1.768 64.103 62.300 0.059 0.000 1.035 15 V CB -1.325 30.635 31.823 0.228 0.000 0.658 15 V HN 0.612 nan 8.190 nan 0.000 0.452 16 A N 0.830 123.521 122.820 -0.216 0.000 1.908 16 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 16 A C 2.427 179.944 177.584 -0.112 0.000 1.181 16 A CA 2.144 54.025 52.037 -0.261 0.000 0.627 16 A CB -1.300 17.340 19.000 -0.600 0.000 0.818 16 A HN 0.536 nan 8.150 nan 0.000 0.445 17 G N -0.802 107.932 108.800 -0.110 0.000 2.422 17 G HA2 0.035 3.995 3.960 -0.001 0.000 0.218 17 G HA3 0.035 3.995 3.960 -0.001 0.000 0.218 17 G C 1.515 176.402 174.900 -0.022 0.000 1.146 17 G CA 1.271 46.336 45.100 -0.058 0.000 0.769 17 G HN 0.733 nan 8.290 nan 0.000 0.547 18 G N 1.008 109.797 108.800 -0.018 0.000 2.446 18 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 18 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 18 G C 1.784 176.692 174.900 0.012 0.000 1.168 18 G CA 0.780 45.880 45.100 0.001 0.000 0.771 18 G HN 0.424 nan 8.290 nan 0.000 0.551 19 L N 0.227 121.442 121.223 -0.013 0.000 2.141 19 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 19 L C 2.982 179.913 176.870 0.102 0.000 1.094 19 L CA 0.247 55.069 54.840 -0.029 0.000 0.763 19 L CB -0.399 41.553 42.059 -0.179 0.000 0.908 19 L HN 0.095 nan 8.230 nan 0.000 0.437 20 V N -0.051 119.900 119.914 0.061 0.000 2.295 20 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 20 V C 2.492 178.628 176.094 0.070 0.000 1.049 20 V CA 1.744 64.085 62.300 0.068 0.000 1.024 20 V CB -0.482 31.357 31.823 0.026 0.000 0.648 20 V HN 0.395 nan 8.190 nan 0.000 0.447 21 K N -0.743 119.689 120.400 0.053 0.000 2.097 21 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 21 K C 2.400 179.042 176.600 0.071 0.000 1.049 21 K CA 1.154 57.471 56.287 0.050 0.000 0.933 21 K CB -0.131 32.391 32.500 0.037 0.000 0.717 21 K HN 0.375 nan 8.250 nan 0.000 0.442 22 Q N -0.353 119.511 119.800 0.107 0.000 2.050 22 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 22 Q C 0.890 176.969 176.000 0.131 0.000 0.980 22 Q CA 1.407 57.295 55.803 0.142 0.000 0.840 22 Q CB -0.186 28.697 28.738 0.241 0.000 0.898 22 Q HN 0.442 nan 8.270 nan 0.000 0.424 23 G N -2.353 106.547 108.800 0.167 0.000 2.662 23 G HA2 0.166 4.126 3.960 -0.001 0.000 0.686 23 G HA3 0.166 4.126 3.960 -0.001 0.000 0.686 23 G C 0.387 175.304 174.900 0.027 0.000 1.271 23 G CA -0.146 45.010 45.100 0.093 0.000 0.816 23 G HN 0.814 nan 8.290 nan 0.000 0.608 24 G N -1.185 107.597 108.800 -0.030 0.000 2.153 24 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.252 24 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.252 24 G C 0.288 175.020 174.900 -0.280 0.000 0.994 24 G CA 1.544 46.549 45.100 -0.159 0.000 0.698 24 G HN 1.702 nan 8.290 nan 0.000 0.521 25 Y N -1.082 119.226 120.300 0.013 0.000 2.487 25 Y HA 0.741 5.290 4.550 -0.001 0.000 0.337 25 Y C 0.698 176.602 175.900 0.007 0.000 1.076 25 Y CA -1.390 56.715 58.100 0.009 0.000 1.115 25 Y CB 1.150 39.624 38.460 0.023 0.000 1.235 25 Y HN 0.015 nan 8.280 nan 0.000 0.468 26 R N 3.272 123.860 120.500 0.146 0.000 2.230 26 R HA 0.388 4.727 4.340 -0.001 0.000 0.337 26 R C -1.381 174.964 176.300 0.075 0.000 1.063 26 R CA -0.338 55.813 56.100 0.086 0.000 0.935 26 R CB -0.432 29.892 30.300 0.039 0.000 1.121 26 R HN 0.788 nan 8.270 nan 0.000 0.486 27 I N 4.825 125.464 120.570 0.114 0.000 2.428 27 I HA 0.185 4.355 4.170 -0.001 0.000 0.289 27 I C -0.541 175.688 176.117 0.186 0.000 1.019 27 I CA -0.280 61.110 61.300 0.150 0.000 1.351 27 I CB 0.729 38.814 38.000 0.141 0.000 1.412 27 I HN 0.442 nan 8.210 nan 0.000 0.513 28 Y N 6.851 127.206 120.300 0.091 0.000 2.441 28 Y HA 0.599 5.148 4.550 -0.001 0.000 0.334 28 Y C -1.277 174.790 175.900 0.279 0.000 1.061 28 Y CA -0.981 57.206 58.100 0.145 0.000 1.032 28 Y CB 1.338 39.881 38.460 0.138 0.000 1.266 28 Y HN 0.339 nan 8.280 nan 0.000 0.441 29 I N 5.767 126.492 120.570 0.259 0.000 2.410 29 I HA 0.588 4.758 4.170 -0.001 0.000 0.286 29 I C -0.282 175.963 176.117 0.213 0.000 1.009 29 I CA -0.999 60.457 61.300 0.259 0.000 1.111 29 I CB 1.594 39.618 38.000 0.040 0.000 1.262 29 I HN 0.809 nan 8.210 nan 0.000 0.443 30 A N 6.388 129.393 122.820 0.309 0.000 2.409 30 A HA 0.466 4.786 4.320 -0.001 0.000 0.267 30 A C -0.174 177.479 177.584 0.116 0.000 1.127 30 A CA -0.125 52.032 52.037 0.200 0.000 0.795 30 A CB 0.267 19.378 19.000 0.186 0.000 1.061 30 A HN 0.805 nan 8.150 nan 0.000 0.502 31 N N 2.035 120.775 118.700 0.067 0.000 2.537 31 N HA 0.108 4.848 4.740 -0.001 0.000 0.281 31 N C 0.351 175.874 175.510 0.022 0.000 1.097 31 N CA -0.592 52.481 53.050 0.037 0.000 0.964 31 N CB 1.205 39.703 38.487 0.018 0.000 1.588 31 N HN 0.596 nan 8.380 nan 0.000 0.511 32 R N 2.054 122.565 120.500 0.018 0.000 2.070 32 R HA 0.015 4.354 4.340 -0.001 0.000 0.233 32 R C 0.863 177.166 176.300 0.005 0.000 1.137 32 R CA 1.086 57.193 56.100 0.012 0.000 0.945 32 R CB -0.676 29.629 30.300 0.008 0.000 0.845 32 R HN 0.633 nan 8.270 nan 0.000 0.430 33 G N -0.197 108.604 108.800 0.001 0.000 2.313 33 G HA2 0.233 4.193 3.960 -0.001 0.000 0.250 33 G HA3 0.233 4.193 3.960 -0.001 0.000 0.250 33 G C 0.964 175.860 174.900 -0.007 0.000 1.281 33 G CA 0.368 45.466 45.100 -0.003 0.000 0.917 33 G HN 0.387 nan 8.290 nan 0.000 0.501 34 A N 2.710 125.525 122.820 -0.008 0.000 1.858 34 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 34 A C 2.069 179.643 177.584 -0.017 0.000 1.190 34 A CA 1.955 53.985 52.037 -0.013 0.000 0.617 34 A CB -0.530 18.464 19.000 -0.011 0.000 0.827 34 A HN 0.751 nan 8.150 nan 0.000 0.443 35 E N -0.166 120.025 120.200 -0.015 0.000 2.113 35 E HA -0.342 4.008 4.350 -0.001 0.000 0.210 35 E C 2.029 178.616 176.600 -0.022 0.000 1.040 35 E CA 2.104 58.494 56.400 -0.017 0.000 0.847 35 E CB -0.311 29.380 29.700 -0.015 0.000 0.755 35 E HN 0.852 nan 8.360 nan 0.000 0.459 36 K N 0.815 121.201 120.400 -0.023 0.000 2.305 36 K HA -0.006 4.313 4.320 -0.001 0.000 0.199 36 K C 2.048 178.626 176.600 -0.038 0.000 1.047 36 K CA 0.494 56.764 56.287 -0.030 0.000 0.976 36 K CB 0.104 32.588 32.500 -0.027 0.000 0.765 36 K HN -0.063 nan 8.250 nan 0.000 0.474 37 R N 0.963 121.442 120.500 -0.035 0.000 2.073 37 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 37 R C 2.054 178.326 176.300 -0.047 0.000 1.134 37 R CA 1.562 57.634 56.100 -0.046 0.000 0.952 37 R CB -0.176 30.099 30.300 -0.042 0.000 0.850 37 R HN 0.279 nan 8.270 nan 0.000 0.433 38 E N 0.639 120.817 120.200 -0.037 0.000 2.108 38 E HA -0.251 4.098 4.350 -0.001 0.000 0.203 38 E C 1.996 178.574 176.600 -0.037 0.000 1.022 38 E CA 1.483 57.863 56.400 -0.034 0.000 0.823 38 E CB -0.194 29.490 29.700 -0.026 0.000 0.744 38 E HN 0.367 nan 8.360 nan 0.000 0.456 39 R N 0.156 120.633 120.500 -0.038 0.000 2.073 39 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 39 R C 2.781 179.051 176.300 -0.049 0.000 1.134 39 R CA 0.983 57.059 56.100 -0.040 0.000 0.952 39 R CB -0.760 29.516 30.300 -0.040 0.000 0.850 39 R HN 0.209 nan 8.270 nan 0.000 0.433 40 L N 1.067 122.253 121.223 -0.060 0.000 2.017 40 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 40 L C 2.491 179.320 176.870 -0.068 0.000 1.073 40 L CA 1.438 56.232 54.840 -0.076 0.000 0.745 40 L CB -0.432 41.571 42.059 -0.095 0.000 0.894 40 L HN 0.234 nan 8.230 nan 0.000 0.432 41 E N -0.054 120.108 120.200 -0.064 0.000 2.160 41 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 41 E C 2.145 178.720 176.600 -0.042 0.000 0.991 41 E CA 1.173 57.540 56.400 -0.056 0.000 0.810 41 E CB 0.060 29.727 29.700 -0.056 0.000 0.742 41 E HN 0.454 nan 8.360 nan 0.000 0.466 42 K N 0.225 120.602 120.400 -0.038 0.000 2.137 42 K HA -0.044 4.276 4.320 -0.001 0.000 0.202 42 K C 1.964 178.547 176.600 -0.029 0.000 1.052 42 K CA 0.728 56.997 56.287 -0.030 0.000 0.961 42 K CB 0.163 32.646 32.500 -0.028 0.000 0.741 42 K HN 0.079 nan 8.250 nan 0.000 0.452 43 E N 0.436 120.615 120.200 -0.035 0.000 2.075 43 E HA 0.017 4.367 4.350 -0.001 0.000 0.190 43 E C 1.872 178.451 176.600 -0.035 0.000 0.969 43 E CA 0.670 57.050 56.400 -0.034 0.000 0.815 43 E CB 0.318 29.994 29.700 -0.040 0.000 0.776 43 E HN 0.130 nan 8.360 nan 0.000 0.457 44 L N -1.175 120.021 121.223 -0.044 0.000 2.470 44 L HA 0.261 4.601 4.340 -0.001 0.000 0.219 44 L C 1.303 178.154 176.870 -0.033 0.000 1.071 44 L CA 0.485 55.300 54.840 -0.043 0.000 0.850 44 L CB 0.311 42.331 42.059 -0.065 0.000 1.040 44 L HN 0.333 nan 8.230 nan 0.000 0.475 45 G N 1.552 110.330 108.800 -0.037 0.000 2.147 45 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 45 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 45 G C 0.275 175.157 174.900 -0.030 0.000 1.005 45 G CA 0.238 45.321 45.100 -0.029 0.000 0.713 45 G HN 0.231 nan 8.290 nan 0.000 0.515 46 V N -2.285 117.602 119.914 -0.046 0.000 2.732 46 V HA 0.675 4.795 4.120 -0.001 0.000 0.297 46 V C 0.664 176.709 176.094 -0.081 0.000 1.060 46 V CA -1.125 61.147 62.300 -0.048 0.000 1.038 46 V CB 1.329 33.115 31.823 -0.061 0.000 1.003 46 V HN 0.359 nan 8.190 nan 0.000 0.481 47 E N 2.361 122.505 120.200 -0.093 0.000 2.413 47 E HA 0.401 4.751 4.350 -0.001 0.000 0.263 47 E C 0.366 176.746 176.600 -0.366 0.000 1.015 47 E CA 0.497 56.766 56.400 -0.219 0.000 0.916 47 E CB 0.784 30.340 29.700 -0.241 0.000 0.947 47 E HN 1.065 nan 8.360 nan 0.000 0.440 48 T N -0.988 113.329 114.554 -0.395 0.000 2.865 48 T HA 0.692 5.041 4.350 -0.001 0.000 0.294 48 T C -0.478 174.011 174.700 -0.352 0.000 1.119 48 T CA -0.856 61.031 62.100 -0.355 0.000 1.007 48 T CB 2.021 70.793 68.868 -0.160 0.000 1.225 48 T HN 0.330 nan 8.240 nan 0.000 0.515 49 S N -1.470 114.133 115.700 -0.162 0.000 2.611 49 S HA 0.642 5.111 4.470 -0.001 0.000 0.268 49 S C 1.014 175.641 174.600 0.045 0.000 1.156 49 S CA -0.026 58.164 58.200 -0.016 0.000 0.817 49 S CB 0.866 64.141 63.200 0.125 0.000 1.122 49 S HN 1.423 nan 8.310 nan 0.000 0.466 50 A N 1.310 124.158 122.820 0.047 0.000 1.897 50 A HA 0.260 4.579 4.320 -0.001 0.000 0.215 50 A C 1.250 178.869 177.584 0.058 0.000 1.181 50 A CA 1.987 54.048 52.037 0.041 0.000 0.620 50 A CB -1.085 17.930 19.000 0.026 0.000 0.821 50 A HN 1.357 nan 8.150 nan 0.000 0.443 51 T N -3.558 111.042 114.554 0.077 0.000 2.910 51 T HA 0.673 5.022 4.350 -0.001 0.000 0.287 51 T C -0.281 174.479 174.700 0.101 0.000 1.050 51 T CA -0.856 61.281 62.100 0.063 0.000 1.011 51 T CB 0.950 69.834 68.868 0.025 0.000 1.195 51 T HN 0.100 nan 8.240 nan 0.000 0.540 52 L N 1.738 122.965 121.223 0.006 0.000 2.418 52 L HA 0.477 4.817 4.340 -0.001 0.000 0.265 52 L C -1.797 174.950 176.870 -0.206 0.000 1.143 52 L CA -1.955 52.809 54.840 -0.126 0.000 0.809 52 L CB 0.422 42.333 42.059 -0.248 0.000 1.124 52 L HN 0.610 nan 8.230 nan 0.000 0.456 53 P HA 0.128 nan 4.420 nan 0.000 0.279 53 P C -0.897 176.179 177.300 -0.373 0.000 1.282 53 P CA -0.792 62.114 63.100 -0.322 0.000 0.788 53 P CB 0.398 31.885 31.700 -0.355 0.000 1.139 54 E N -0.033 120.006 120.200 -0.268 0.000 2.465 54 E HA 0.079 4.428 4.350 -0.001 0.000 0.260 54 E C -0.610 175.706 176.600 -0.475 0.000 0.980 54 E CA 0.007 56.215 56.400 -0.320 0.000 0.927 54 E CB 0.005 29.559 29.700 -0.243 0.000 0.934 54 E HN 0.242 nan 8.360 nan 0.000 0.459 55 L N 4.454 125.379 121.223 -0.496 0.000 2.375 55 L HA 0.438 4.778 4.340 -0.001 0.000 0.268 55 L C 0.207 176.757 176.870 -0.535 0.000 1.058 55 L CA -0.811 53.777 54.840 -0.420 0.000 0.803 55 L CB 1.200 43.094 42.059 -0.274 0.000 1.212 55 L HN 0.549 nan 8.230 nan 0.000 0.451 56 H N -0.692 118.383 119.070 0.008 0.000 2.894 56 H HA 0.136 4.691 4.556 -0.001 0.000 0.368 56 H C 0.402 175.743 175.328 0.021 0.000 1.181 56 H CA -0.399 55.656 56.048 0.012 0.000 1.146 56 H CB 2.073 31.847 29.762 0.020 0.000 1.839 56 H HN 0.645 nan 8.280 nan 0.000 0.557 57 S N -0.133 115.655 115.700 0.147 0.000 2.528 57 S HA -0.168 4.302 4.470 -0.001 0.000 0.244 57 S C 0.806 175.452 174.600 0.077 0.000 0.982 57 S CA 1.548 59.797 58.200 0.082 0.000 0.953 57 S CB -0.252 62.983 63.200 0.059 0.000 0.754 57 S HN 0.691 nan 8.310 nan 0.000 0.529 58 D N -0.104 120.358 120.400 0.104 0.000 2.398 58 D HA 0.112 4.751 4.640 -0.001 0.000 0.210 58 D C -0.371 175.981 176.300 0.088 0.000 1.094 58 D CA -0.300 53.744 54.000 0.074 0.000 0.839 58 D CB -0.331 40.498 40.800 0.049 0.000 0.963 58 D HN 0.235 nan 8.370 nan 0.000 0.506 59 D N 0.573 121.048 120.400 0.124 0.000 2.354 59 D HA 0.265 4.905 4.640 -0.001 0.000 0.247 59 D C 0.097 176.451 176.300 0.090 0.000 1.138 59 D CA -0.422 53.658 54.000 0.134 0.000 0.958 59 D CB 2.355 43.309 40.800 0.257 0.000 1.144 59 D HN -0.161 nan 8.370 nan 0.000 0.458 60 V N 1.327 121.279 119.914 0.063 0.000 2.581 60 V HA 0.346 4.465 4.120 -0.001 0.000 0.303 60 V C 0.041 176.153 176.094 0.030 0.000 1.041 60 V CA -0.832 61.479 62.300 0.018 0.000 0.907 60 V CB 1.964 33.768 31.823 -0.032 0.000 0.994 60 V HN 0.301 nan 8.190 nan 0.000 0.442 61 L N 5.510 126.732 121.223 -0.001 0.000 2.333 61 L HA 0.627 4.966 4.340 -0.001 0.000 0.280 61 L C -1.070 175.730 176.870 -0.118 0.000 1.004 61 L CA -0.507 54.323 54.840 -0.016 0.000 0.820 61 L CB 1.573 43.635 42.059 0.005 0.000 1.247 61 L HN 0.583 nan 8.230 nan 0.000 0.416 62 I N 5.752 126.180 120.570 -0.237 0.000 2.355 62 I HA 0.291 4.461 4.170 -0.001 0.000 0.288 62 I C -0.424 175.632 176.117 -0.103 0.000 0.999 62 I CA -0.536 60.604 61.300 -0.267 0.000 1.163 62 I CB 1.695 39.322 38.000 -0.623 0.000 1.316 62 I HN 0.418 nan 8.210 nan 0.000 0.454 63 L N 6.578 127.778 121.223 -0.038 0.000 2.278 63 L HA 0.515 4.854 4.340 -0.001 0.000 0.287 63 L C 0.750 177.642 176.870 0.037 0.000 1.072 63 L CA 0.011 54.859 54.840 0.013 0.000 0.819 63 L CB 1.101 43.168 42.059 0.014 0.000 1.176 63 L HN 0.767 nan 8.230 nan 0.000 0.435 64 A N 3.245 126.107 122.820 0.071 0.000 2.592 64 A HA 0.385 4.704 4.320 -0.001 0.000 0.290 64 A C 0.066 177.686 177.584 0.060 0.000 0.998 64 A CA -0.233 51.856 52.037 0.087 0.000 0.983 64 A CB 0.309 19.417 19.000 0.181 0.000 1.240 64 A HN 0.443 nan 8.150 nan 0.000 0.535 65 V N -1.351 118.586 119.914 0.038 0.000 2.785 65 V HA 0.586 4.706 4.120 -0.001 0.000 0.300 65 V C 0.078 176.175 176.094 0.004 0.000 1.062 65 V CA -1.383 60.929 62.300 0.021 0.000 1.029 65 V CB 0.774 32.603 31.823 0.011 0.000 1.024 65 V HN 0.403 nan 8.190 nan 0.000 0.477 66 K N 2.781 123.183 120.400 0.004 0.000 2.561 66 K HA 0.105 4.425 4.320 -0.001 0.000 0.280 66 K C -2.100 174.484 176.600 -0.026 0.000 0.975 66 K CA -1.547 54.740 56.287 0.000 0.000 1.024 66 K CB -0.793 31.716 32.500 0.015 0.000 0.883 66 K HN 0.475 nan 8.250 nan 0.000 0.496 67 P HA -0.247 nan 4.420 nan 0.000 0.216 67 P C 1.294 178.464 177.300 -0.216 0.000 1.153 67 P CA 1.592 64.575 63.100 -0.195 0.000 0.858 67 P CB 0.085 31.633 31.700 -0.255 0.000 0.789 68 Q N -0.943 118.855 119.800 -0.004 0.000 2.297 68 Q HA -0.039 4.301 4.340 -0.001 0.000 0.204 68 Q C 0.234 176.256 176.000 0.036 0.000 0.962 68 Q CA 1.044 56.929 55.803 0.135 0.000 0.879 68 Q CB -0.631 28.217 28.738 0.183 0.000 0.947 68 Q HN 0.273 nan 8.270 nan 0.000 0.462 72 A N 1.912 124.578 122.820 -0.256 0.000 1.858 72 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 72 A C 2.414 179.928 177.584 -0.116 0.000 1.190 72 A CA 2.443 54.395 52.037 -0.143 0.000 0.617 72 A CB -0.980 17.967 19.000 -0.089 0.000 0.827 72 A HN 0.471 nan 8.150 nan 0.000 0.443 73 A N -1.392 121.364 122.820 -0.107 0.000 1.948 73 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 73 A C 2.089 179.635 177.584 -0.064 0.000 1.177 73 A CA 1.853 53.849 52.037 -0.067 0.000 0.636 73 A CB -1.105 17.867 19.000 -0.047 0.000 0.815 73 A HN 0.623 nan 8.150 nan 0.000 0.449 74 C N -1.238 118.008 119.300 -0.090 0.000 2.697 74 C HA 0.199 4.659 4.460 -0.001 0.000 0.267 74 C C 2.332 177.291 174.990 -0.052 0.000 1.278 74 C CA 0.299 59.284 59.018 -0.055 0.000 1.708 74 C CB -1.110 26.613 27.740 -0.028 0.000 1.860 74 C HN 0.738 nan 8.230 nan 0.000 0.589 75 K N 1.859 122.215 120.400 -0.074 0.000 2.026 75 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 75 K C 0.902 177.480 176.600 -0.037 0.000 1.048 75 K CA 1.757 58.007 56.287 -0.061 0.000 0.929 75 K CB -0.053 32.407 32.500 -0.067 0.000 0.713 75 K HN 0.582 nan 8.250 nan 0.000 0.439 76 N N -0.004 118.673 118.700 -0.038 0.000 2.204 76 N HA 0.142 4.881 4.740 -0.001 0.000 0.219 76 N C -0.942 174.544 175.510 -0.040 0.000 1.151 76 N CA -0.404 52.626 53.050 -0.034 0.000 0.867 76 N CB 0.754 39.222 38.487 -0.032 0.000 1.043 76 N HN 0.020 nan 8.380 nan 0.000 0.516 77 I N 1.829 122.374 120.570 -0.042 0.000 2.496 77 I HA 0.109 4.279 4.170 -0.001 0.000 0.285 77 I C 0.327 176.413 176.117 -0.051 0.000 1.080 77 I CA -0.090 61.178 61.300 -0.054 0.000 1.404 77 I CB 0.532 38.504 38.000 -0.048 0.000 1.403 77 I HN 0.052 nan 8.210 nan 0.000 0.539 78 R N 3.572 124.028 120.500 -0.072 0.000 2.320 78 R HA 0.271 4.610 4.340 -0.001 0.000 0.319 78 R C 1.088 177.336 176.300 -0.086 0.000 0.969 78 R CA -0.370 55.690 56.100 -0.067 0.000 0.857 78 R CB 0.951 31.209 30.300 -0.071 0.000 1.160 78 R HN 0.713 nan 8.270 nan 0.000 0.491 79 T N -1.113 113.405 114.554 -0.060 0.000 3.023 79 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 79 T C 0.708 175.373 174.700 -0.058 0.000 1.093 79 T CA 0.081 62.145 62.100 -0.060 0.000 1.129 79 T CB -0.168 68.683 68.868 -0.028 0.000 0.899 79 T HN 0.635 nan 8.240 nan 0.000 0.491 80 N N 1.413 120.084 118.700 -0.048 0.000 2.725 80 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 80 N C 0.969 176.480 175.510 0.002 0.000 1.103 80 N CA 1.203 54.235 53.050 -0.029 0.000 0.707 80 N CB -1.810 36.642 38.487 -0.058 0.000 1.043 80 N HN 1.047 nan 8.380 nan 0.000 0.553 81 G N -1.877 106.924 108.800 0.002 0.000 2.153 81 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.252 81 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.252 81 G C 0.396 175.307 174.900 0.020 0.000 0.994 81 G CA 0.955 46.062 45.100 0.012 0.000 0.698 81 G HN 1.230 nan 8.290 nan 0.000 0.521 82 A N -0.487 122.344 122.820 0.018 0.000 2.520 82 A HA 0.539 4.859 4.320 -0.001 0.000 0.235 82 A C 0.812 178.410 177.584 0.023 0.000 1.065 82 A CA 0.396 52.452 52.037 0.031 0.000 0.764 82 A CB 0.386 19.405 19.000 0.031 0.000 1.002 82 A HN 1.678 nan 8.150 nan 0.000 0.502 83 L N 3.203 124.443 121.223 0.028 0.000 2.513 83 L HA 0.329 4.669 4.340 -0.001 0.000 0.272 83 L C -0.205 176.670 176.870 0.008 0.000 1.187 83 L CA 0.734 55.586 54.840 0.020 0.000 0.895 83 L CB 0.247 42.321 42.059 0.026 0.000 1.147 83 L HN 0.374 nan 8.230 nan 0.000 0.483 84 V N 6.835 126.751 119.914 0.003 0.000 2.398 84 V HA 0.418 4.538 4.120 -0.001 0.000 0.286 84 V C -0.010 176.074 176.094 -0.016 0.000 1.026 84 V CA -0.655 61.639 62.300 -0.010 0.000 0.868 84 V CB 1.408 33.230 31.823 -0.002 0.000 0.982 84 V HN 0.552 nan 8.190 nan 0.000 0.443 85 L N 3.700 124.897 121.223 -0.043 0.000 2.334 85 L HA 0.743 5.082 4.340 -0.001 0.000 0.272 85 L C 0.149 176.990 176.870 -0.048 0.000 1.020 85 L CA 0.278 55.088 54.840 -0.049 0.000 0.812 85 L CB 1.981 43.993 42.059 -0.079 0.000 1.264 85 L HN 0.707 nan 8.230 nan 0.000 0.439 86 S N -0.040 115.636 115.700 -0.039 0.000 2.547 86 S HA 0.559 5.028 4.470 -0.001 0.000 0.281 86 S C 0.157 174.736 174.600 -0.035 0.000 1.118 86 S CA -0.415 57.768 58.200 -0.029 0.000 0.947 86 S CB 1.506 64.695 63.200 -0.018 0.000 1.053 86 S HN 0.492 nan 8.310 nan 0.000 0.482 87 V N 2.259 122.161 119.914 -0.021 0.000 3.578 87 V HA 0.657 4.776 4.120 -0.001 0.000 0.290 87 V C 0.788 176.870 176.094 -0.020 0.000 1.376 87 V CA 0.285 62.573 62.300 -0.021 0.000 1.083 87 V CB -0.583 31.243 31.823 0.004 0.000 0.911 87 V HN 0.888 nan 8.190 nan 0.000 0.433 88 A N 1.235 124.042 122.820 -0.022 0.000 2.440 88 A HA 0.778 5.098 4.320 -0.001 0.000 0.251 88 A C 0.756 178.316 177.584 -0.041 0.000 1.089 88 A CA 0.374 52.393 52.037 -0.030 0.000 0.779 88 A CB 0.249 19.226 19.000 -0.039 0.000 1.022 88 A HN 1.244 nan 8.150 nan 0.000 0.492 89 A N 1.484 124.288 122.820 -0.027 0.000 2.445 89 A HA 0.512 4.831 4.320 -0.001 0.000 0.242 89 A C 1.543 179.127 177.584 0.000 0.000 1.075 89 A CA 0.490 52.522 52.037 -0.008 0.000 0.777 89 A CB -0.518 18.498 19.000 0.027 0.000 1.013 89 A HN 2.734 nan 8.150 nan 0.000 0.493 90 G N 0.057 108.877 108.800 0.033 0.000 2.187 90 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.261 90 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.261 90 G C -0.113 174.828 174.900 0.067 0.000 1.000 90 G CA 0.764 45.935 45.100 0.119 0.000 0.718 90 G HN 0.910 nan 8.290 nan 0.000 0.519 91 L N 1.710 122.902 121.223 -0.052 0.000 2.345 91 L HA 0.510 4.850 4.340 -0.001 0.000 0.274 91 L C 0.924 177.737 176.870 -0.094 0.000 0.999 91 L CA -0.381 54.393 54.840 -0.111 0.000 0.849 91 L CB 1.774 43.731 42.059 -0.171 0.000 1.220 91 L HN 0.337 nan 8.230 nan 0.000 0.422 92 S N 1.704 117.353 115.700 -0.084 0.000 2.593 92 S HA 0.223 4.693 4.470 -0.001 0.000 0.269 92 S C 1.351 175.907 174.600 -0.073 0.000 1.334 92 S CA -0.800 57.353 58.200 -0.078 0.000 1.015 92 S CB 1.639 64.802 63.200 -0.061 0.000 0.912 92 S HN 0.284 nan 8.310 nan 0.000 0.541 93 V N 2.927 122.835 119.914 -0.011 0.000 2.278 93 V HA -0.169 3.950 4.120 -0.001 0.000 0.251 93 V C 2.791 178.873 176.094 -0.020 0.000 1.062 93 V CA 2.532 64.847 62.300 0.025 0.000 1.038 93 V CB -1.896 30.012 31.823 0.142 0.000 0.646 93 V HN 1.072 nan 8.190 nan 0.000 0.447 94 G N -0.730 108.056 108.800 -0.022 0.000 2.446 94 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 94 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 94 G C 1.673 176.506 174.900 -0.112 0.000 1.168 94 G CA 1.569 46.643 45.100 -0.043 0.000 0.771 94 G HN 0.476 nan 8.290 nan 0.000 0.551 95 T N 1.565 116.011 114.554 -0.181 0.000 2.665 95 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 95 T C 2.417 176.742 174.700 -0.625 0.000 1.035 95 T CA 1.213 63.073 62.100 -0.400 0.000 1.151 95 T CB -0.302 68.331 68.868 -0.392 0.000 0.862 95 T HN 0.165 nan 8.240 nan 0.000 0.438 96 L N 0.683 121.681 121.223 -0.376 0.000 2.079 96 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 96 L C 2.887 179.714 176.870 -0.072 0.000 1.081 96 L CA 1.157 55.882 54.840 -0.192 0.000 0.752 96 L CB -0.626 41.386 42.059 -0.077 0.000 0.896 96 L HN 0.277 nan 8.230 nan 0.000 0.433 97 S N -0.370 115.288 115.700 -0.069 0.000 2.348 97 S HA -0.182 4.288 4.470 -0.001 0.000 0.221 97 S C 2.131 176.737 174.600 0.010 0.000 1.033 97 S CA 1.142 59.333 58.200 -0.015 0.000 1.010 97 S CB -0.070 63.123 63.200 -0.012 0.000 0.891 97 S HN 0.282 nan 8.310 nan 0.000 0.442 98 R N -0.557 119.934 120.500 -0.015 0.000 2.112 98 R HA -0.151 4.188 4.340 -0.001 0.000 0.242 98 R C 2.194 178.598 176.300 0.173 0.000 1.137 98 R CA 2.098 58.227 56.100 0.049 0.000 0.944 98 R CB -0.732 29.579 30.300 0.018 0.000 0.857 98 R HN 0.470 nan 8.270 nan 0.000 0.435 99 Y N 0.387 120.689 120.300 0.003 0.000 2.241 99 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 99 Y C 1.996 177.891 175.900 -0.009 0.000 1.166 99 Y CA 1.080 59.177 58.100 -0.004 0.000 1.203 99 Y CB -0.320 38.132 38.460 -0.014 0.000 0.977 99 Y HN 0.090 nan 8.280 nan 0.000 0.529 100 L N -1.724 119.595 121.223 0.160 0.000 2.693 100 L HA 0.290 4.629 4.340 -0.001 0.000 0.235 100 L C 1.472 178.371 176.870 0.048 0.000 1.127 100 L CA 0.534 55.421 54.840 0.078 0.000 0.914 100 L CB 0.006 42.099 42.059 0.058 0.000 1.193 100 L HN 0.262 nan 8.230 nan 0.000 0.502 101 G N 0.021 108.856 108.800 0.058 0.000 2.137 101 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.237 101 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.237 101 G C 0.782 175.698 174.900 0.026 0.000 1.002 101 G CA 0.142 45.264 45.100 0.038 0.000 0.702 101 G HN 0.618 nan 8.290 nan 0.000 0.515 102 G N -2.265 106.551 108.800 0.025 0.000 2.480 102 G HA2 0.149 4.109 3.960 -0.001 0.000 0.193 102 G HA3 0.149 4.109 3.960 -0.001 0.000 0.193 102 G C 0.665 175.573 174.900 0.014 0.000 1.004 102 G CA 1.009 46.119 45.100 0.018 0.000 0.696 102 G HN 1.901 nan 8.290 nan 0.000 0.478 103 T N 1.315 115.877 114.554 0.014 0.000 2.946 103 T HA 0.326 4.675 4.350 -0.001 0.000 0.312 103 T C 1.443 176.149 174.700 0.011 0.000 1.066 103 T CA 0.662 62.768 62.100 0.011 0.000 1.138 103 T CB 0.364 69.238 68.868 0.010 0.000 1.014 103 T HN 0.226 nan 8.240 nan 0.000 0.544 104 R N 3.338 123.844 120.500 0.010 0.000 2.397 104 R HA 0.139 4.479 4.340 -0.001 0.000 0.241 104 R C 0.998 177.303 176.300 0.009 0.000 0.914 104 R CA -0.072 56.035 56.100 0.010 0.000 1.071 104 R CB -0.058 30.247 30.300 0.009 0.000 1.116 104 R HN 0.544 nan 8.270 nan 0.000 0.524 105 R N 1.618 122.124 120.500 0.009 0.000 4.138 105 R HA 0.287 4.626 4.340 -0.001 0.000 0.206 105 R C -0.784 175.523 176.300 0.013 0.000 1.667 105 R CA 0.134 56.239 56.100 0.010 0.000 1.481 105 R CB -0.555 29.751 30.300 0.010 0.000 1.388 105 R HN -0.015 nan 8.270 nan 0.000 0.776 106 I N 2.001 122.580 120.570 0.015 0.000 2.533 106 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 106 I C -0.809 175.324 176.117 0.027 0.000 1.056 106 I CA -1.121 60.190 61.300 0.019 0.000 1.057 106 I CB 2.439 40.451 38.000 0.019 0.000 1.240 106 I HN -0.057 nan 8.210 nan 0.000 0.423 107 V N 6.125 126.056 119.914 0.028 0.000 2.448 107 V HA 0.470 4.589 4.120 -0.001 0.000 0.295 107 V C 0.080 176.169 176.094 -0.007 0.000 1.025 107 V CA -0.693 61.626 62.300 0.032 0.000 0.859 107 V CB 1.867 33.734 31.823 0.073 0.000 0.988 107 V HN 0.646 nan 8.190 nan 0.000 0.431 108 R N 2.613 123.115 120.500 0.004 0.000 2.410 108 R HA 0.755 5.095 4.340 -0.001 0.000 0.288 108 R C -0.813 175.420 176.300 -0.111 0.000 1.051 108 R CA -0.306 55.779 56.100 -0.025 0.000 1.021 108 R CB 1.755 32.073 30.300 0.030 0.000 1.032 108 R HN 0.552 nan 8.270 nan 0.000 0.481 112 N N -2.444 116.232 118.700 -0.040 0.000 2.853 112 N HA 0.373 5.113 4.740 -0.001 0.000 0.258 112 N C 0.471 175.966 175.510 -0.025 0.000 1.444 112 N CA 0.014 53.037 53.050 -0.044 0.000 0.837 112 N CB 0.651 39.095 38.487 -0.071 0.000 1.489 112 N HN 0.458 nan 8.380 nan 0.000 0.529 113 T N -4.208 110.337 114.554 -0.015 0.000 2.985 113 T HA 0.158 4.507 4.350 -0.001 0.000 0.266 113 T C -1.265 173.447 174.700 0.019 0.000 1.076 113 T CA 0.745 62.853 62.100 0.012 0.000 1.135 113 T CB -1.096 67.799 68.868 0.045 0.000 0.890 113 T HN 0.358 nan 8.240 nan 0.000 0.480 114 P HA 0.067 nan 4.420 nan 0.000 0.226 114 P C 1.790 179.094 177.300 0.006 0.000 1.146 114 P CA 0.937 64.046 63.100 0.015 0.000 0.773 114 P CB -0.695 31.005 31.700 -0.001 0.000 0.772 115 G N 0.509 109.308 108.800 -0.002 0.000 2.485 115 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.221 115 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.221 115 G C 1.454 176.354 174.900 -0.001 0.000 1.115 115 G CA 0.652 45.751 45.100 -0.002 0.000 0.751 115 G HN 0.277 nan 8.290 nan 0.000 0.567 116 K N 0.042 120.442 120.400 0.000 0.000 2.218 116 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 116 K C 1.824 178.424 176.600 -0.001 0.000 1.046 116 K CA 1.266 57.550 56.287 -0.004 0.000 0.933 116 K CB -0.179 32.320 32.500 -0.001 0.000 0.728 116 K HN 0.682 nan 8.250 nan 0.000 0.454 117 I N -4.522 116.052 120.570 0.006 0.000 3.762 117 I HA 0.389 4.558 4.170 -0.001 0.000 0.333 117 I C 0.456 176.579 176.117 0.010 0.000 1.566 117 I CA -0.193 61.112 61.300 0.008 0.000 1.129 117 I CB 0.648 38.657 38.000 0.014 0.000 1.218 117 I HN 0.128 nan 8.210 nan 0.000 0.456 118 G N 2.179 110.984 108.800 0.008 0.000 2.155 118 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 118 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 118 G C 0.257 175.165 174.900 0.013 0.000 0.983 118 G CA 0.537 45.644 45.100 0.012 0.000 0.676 118 G HN 0.498 nan 8.290 nan 0.000 0.528 119 L N 0.883 122.113 121.223 0.011 0.000 3.141 119 L HA 0.453 4.793 4.340 -0.001 0.000 0.267 119 L C 1.586 178.457 176.870 0.002 0.000 1.281 119 L CA -0.126 54.720 54.840 0.010 0.000 1.037 119 L CB 0.292 42.359 42.059 0.014 0.000 1.407 119 L HN 0.286 nan 8.230 nan 0.000 0.566 120 G N -0.023 108.775 108.800 -0.002 0.000 2.616 120 G HA2 0.474 4.434 3.960 -0.001 0.000 0.268 120 G HA3 0.474 4.434 3.960 -0.001 0.000 0.268 120 G C -0.675 174.216 174.900 -0.016 0.000 1.213 120 G CA -0.186 44.906 45.100 -0.013 0.000 0.926 120 G HN -0.080 nan 8.290 nan 0.000 0.523 121 V N -0.053 119.843 119.914 -0.029 0.000 2.623 121 V HA 0.485 4.605 4.120 -0.001 0.000 0.304 121 V C -0.419 175.644 176.094 -0.051 0.000 1.054 121 V CA -0.712 61.569 62.300 -0.032 0.000 0.882 121 V CB 1.947 33.751 31.823 -0.032 0.000 1.002 121 V HN 0.708 nan 8.190 nan 0.000 0.424 122 S N 3.194 118.854 115.700 -0.067 0.000 2.640 122 S HA 0.632 5.101 4.470 -0.001 0.000 0.320 122 S C 0.555 175.064 174.600 -0.152 0.000 1.097 122 S CA -0.347 57.791 58.200 -0.103 0.000 1.092 122 S CB 1.583 64.718 63.200 -0.109 0.000 0.988 122 S HN 1.069 nan 8.310 nan 0.000 0.470 126 A N 5.004 127.429 122.820 -0.658 0.000 2.449 126 A HA 0.699 5.019 4.320 -0.001 0.000 0.302 126 A C -1.115 175.945 177.584 -0.872 0.000 1.048 126 A CA -0.903 50.839 52.037 -0.492 0.000 0.708 126 A CB 1.546 20.551 19.000 0.009 0.000 1.274 126 A HN 0.631 nan 8.150 nan 0.000 0.410 127 E N 0.844 120.789 120.200 -0.426 0.000 2.422 127 E HA 0.212 4.561 4.350 -0.001 0.000 0.260 127 E C 1.500 178.018 176.600 -0.137 0.000 1.108 127 E CA 0.508 56.798 56.400 -0.183 0.000 0.943 127 E CB 0.729 30.437 29.700 0.013 0.000 0.961 127 E HN 0.766 nan 8.360 nan 0.000 0.443 128 A N 2.626 125.404 122.820 -0.069 0.000 1.948 128 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 128 A C 1.848 179.404 177.584 -0.048 0.000 1.177 128 A CA 2.153 54.158 52.037 -0.053 0.000 0.636 128 A CB -0.681 18.309 19.000 -0.017 0.000 0.815 128 A HN 0.757 nan 8.150 nan 0.000 0.449 129 E N 0.023 120.204 120.200 -0.031 0.000 2.331 129 E HA -0.063 4.286 4.350 -0.001 0.000 0.199 129 E C -0.030 176.551 176.600 -0.033 0.000 1.008 129 E CA 0.911 57.296 56.400 -0.024 0.000 0.843 129 E CB -0.640 29.054 29.700 -0.010 0.000 0.761 129 E HN 0.315 nan 8.360 nan 0.000 0.507 130 V N 3.352 123.238 119.914 -0.047 0.000 2.455 130 V HA 0.025 4.145 4.120 -0.001 0.000 0.273 130 V C 0.701 176.758 176.094 -0.062 0.000 1.045 130 V CA -0.073 62.200 62.300 -0.044 0.000 0.976 130 V CB 0.936 32.736 31.823 -0.039 0.000 0.993 130 V HN 0.314 nan 8.190 nan 0.000 0.475 131 S N 4.200 119.870 115.700 -0.050 0.000 2.589 131 S HA 0.147 4.617 4.470 -0.001 0.000 0.265 131 S C 0.975 175.521 174.600 -0.091 0.000 1.342 131 S CA -0.370 57.794 58.200 -0.061 0.000 1.005 131 S CB 0.929 64.105 63.200 -0.041 0.000 0.909 131 S HN 0.680 nan 8.310 nan 0.000 0.555 132 E N 1.270 121.406 120.200 -0.106 0.000 2.110 132 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 132 E C 2.385 178.915 176.600 -0.117 0.000 0.988 132 E CA 1.886 58.198 56.400 -0.146 0.000 0.804 132 E CB -1.199 28.422 29.700 -0.132 0.000 0.745 132 E HN 0.986 nan 8.360 nan 0.000 0.458 133 T N -0.129 114.383 114.554 -0.071 0.000 2.708 133 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 133 T C 1.508 176.194 174.700 -0.022 0.000 1.037 133 T CA 1.441 63.515 62.100 -0.043 0.000 1.146 133 T CB -0.251 68.601 68.868 -0.027 0.000 0.865 133 T HN -0.112 nan 8.240 nan 0.000 0.435 134 D N 1.383 121.772 120.400 -0.018 0.000 2.144 134 D HA -0.031 4.609 4.640 -0.001 0.000 0.199 134 D C 2.490 178.813 176.300 0.039 0.000 0.984 134 D CA 0.922 54.930 54.000 0.013 0.000 0.834 134 D CB -0.278 40.529 40.800 0.011 0.000 0.955 134 D HN 0.487 nan 8.370 nan 0.000 0.465 135 R N 0.231 120.715 120.500 -0.027 0.000 2.073 135 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 135 R C 2.409 178.736 176.300 0.044 0.000 1.134 135 R CA 1.046 57.115 56.100 -0.051 0.000 0.952 135 R CB -0.172 29.816 30.300 -0.522 0.000 0.850 135 R HN 0.087 nan 8.270 nan 0.000 0.433 136 R N 0.636 121.114 120.500 -0.037 0.000 2.081 136 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 136 R C 2.095 178.446 176.300 0.085 0.000 1.131 136 R CA 1.236 57.344 56.100 0.014 0.000 0.960 136 R CB -0.067 30.216 30.300 -0.028 0.000 0.856 136 R HN 0.106 nan 8.270 nan 0.000 0.436 137 I N 0.892 121.509 120.570 0.079 0.000 2.127 137 I HA -0.234 3.935 4.170 -0.001 0.000 0.241 137 I C 2.506 178.700 176.117 0.128 0.000 1.075 137 I CA 1.659 63.021 61.300 0.104 0.000 1.334 137 I CB -1.646 36.404 38.000 0.082 0.000 1.040 137 I HN 0.247 nan 8.210 nan 0.000 0.405 138 A N 0.417 123.326 122.820 0.148 0.000 1.902 138 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 138 A C 2.150 179.840 177.584 0.177 0.000 1.181 138 A CA 2.224 54.349 52.037 0.146 0.000 0.623 138 A CB -0.907 18.214 19.000 0.202 0.000 0.818 138 A HN 0.469 nan 8.150 nan 0.000 0.443 139 D N -1.216 119.362 120.400 0.297 0.000 2.144 139 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 139 D C 2.200 178.609 176.300 0.183 0.000 0.978 139 D CA 0.907 55.106 54.000 0.332 0.000 0.833 139 D CB 0.043 41.128 40.800 0.475 0.000 0.961 139 D HN 0.190 nan 8.370 nan 0.000 0.470 140 R N 0.152 120.746 120.500 0.157 0.000 2.090 140 R HA 0.067 4.407 4.340 -0.001 0.000 0.228 140 R C 1.162 177.534 176.300 0.119 0.000 1.110 140 R CA 0.148 56.333 56.100 0.142 0.000 0.973 140 R CB -0.611 29.785 30.300 0.160 0.000 0.869 140 R HN 0.332 nan 8.270 nan 0.000 0.440 144 S N 0.793 116.515 115.700 0.037 0.000 2.440 144 S HA -0.104 4.365 4.470 -0.001 0.000 0.238 144 S C 1.619 176.232 174.600 0.022 0.000 1.010 144 S CA 1.217 59.436 58.200 0.033 0.000 0.972 144 S CB -0.313 62.895 63.200 0.012 0.000 0.774 144 S HN 0.195 nan 8.310 nan 0.000 0.501 145 V N -3.231 116.691 119.914 0.014 0.000 3.380 145 V HA 0.770 4.890 4.120 -0.001 0.000 0.307 145 V C 0.780 176.880 176.094 0.009 0.000 1.434 145 V CA 0.086 62.392 62.300 0.009 0.000 1.075 145 V CB -0.450 31.376 31.823 0.004 0.000 0.954 145 V HN 0.796 nan 8.190 nan 0.000 0.444 146 G N 0.533 109.342 108.800 0.014 0.000 2.334 146 G HA2 0.232 4.192 3.960 -0.001 0.000 0.249 146 G HA3 0.232 4.192 3.960 -0.001 0.000 0.249 146 G C -1.540 173.371 174.900 0.018 0.000 1.327 146 G CA -0.298 44.811 45.100 0.014 0.000 0.979 146 G HN 0.521 nan 8.290 nan 0.000 0.471 147 L N 1.863 123.094 121.223 0.014 0.000 2.380 147 L HA 0.684 5.024 4.340 -0.001 0.000 0.273 147 L C 1.105 177.979 176.870 0.007 0.000 1.138 147 L CA 0.582 55.435 54.840 0.021 0.000 0.832 147 L CB 0.971 43.042 42.059 0.020 0.000 1.124 147 L HN 1.095 nan 8.230 nan 0.000 0.454 148 T N 2.294 116.866 114.554 0.029 0.000 2.859 148 T HA 0.610 4.960 4.350 -0.001 0.000 0.281 148 T C -0.533 174.177 174.700 0.017 0.000 1.005 148 T CA -0.680 61.414 62.100 -0.009 0.000 1.025 148 T CB 1.547 70.418 68.868 0.004 0.000 0.977 148 T HN 0.731 nan 8.240 nan 0.000 0.458 149 V N 3.993 123.866 119.914 -0.068 0.000 2.447 149 V HA 0.562 4.681 4.120 -0.001 0.000 0.292 149 V C -1.662 174.396 176.094 -0.060 0.000 1.021 149 V CA -1.125 61.176 62.300 0.002 0.000 0.850 149 V CB 0.519 32.358 31.823 0.027 0.000 1.005 149 V HN 0.973 nan 8.190 nan 0.000 0.426 150 W N 6.034 127.349 121.300 0.026 0.000 2.272 150 W HA 0.681 5.341 4.660 -0.000 0.000 0.318 150 W C -0.166 176.384 176.519 0.052 0.000 1.255 150 W CA -0.275 57.089 57.345 0.032 0.000 1.200 150 W CB 1.276 30.742 29.460 0.010 0.000 1.170 150 W HN 0.463 nan 8.180 nan 0.000 0.549 151 L N 3.134 124.542 121.223 0.308 0.000 2.346 151 L HA 0.340 4.680 4.340 -0.001 0.000 0.274 151 L C 0.557 177.637 176.870 0.350 0.000 1.007 151 L CA -0.911 54.082 54.840 0.255 0.000 0.818 151 L CB 1.700 43.862 42.059 0.172 0.000 1.284 151 L HN 0.335 nan 8.230 nan 0.000 0.424 152 D N -0.123 120.429 120.400 0.252 0.000 2.224 152 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 152 D C 0.053 176.539 176.300 0.311 0.000 0.965 152 D CA 1.322 55.468 54.000 0.243 0.000 0.852 152 D CB 0.330 41.216 40.800 0.143 0.000 0.947 152 D HN 0.418 nan 8.370 nan 0.000 0.494 153 D N -0.089 120.434 120.400 0.204 0.000 2.696 153 D HA 0.041 4.681 4.640 -0.001 0.000 0.251 153 D C 0.545 176.703 176.300 -0.236 0.000 1.188 153 D CA -0.323 53.696 54.000 0.032 0.000 0.876 153 D CB 1.750 42.560 40.800 0.018 0.000 1.334 153 D HN -0.159 nan 8.370 nan 0.000 0.540 154 E N 2.166 121.920 120.200 -0.743 0.000 2.171 154 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 154 E C 0.967 177.300 176.600 -0.445 0.000 0.997 154 E CA 0.992 56.789 56.400 -1.005 0.000 0.810 154 E CB 0.435 29.485 29.700 -1.084 0.000 0.738 154 E HN 0.421 nan 8.360 nan 0.000 0.467 155 E N 1.003 121.058 120.200 -0.242 0.000 2.118 155 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 155 E C 0.659 177.229 176.600 -0.051 0.000 0.992 155 E CA 0.854 57.212 56.400 -0.070 0.000 0.804 155 E CB -0.022 29.687 29.700 0.015 0.000 0.741 155 E HN 0.230 nan 8.360 nan 0.000 0.458 159 G N 1.858 110.726 108.800 0.112 0.000 2.440 159 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 159 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 159 G C 1.691 176.615 174.900 0.040 0.000 1.154 159 G CA 1.445 46.585 45.100 0.066 0.000 0.767 159 G HN 0.234 nan 8.290 nan 0.000 0.552 160 I N 0.795 121.370 120.570 0.009 0.000 2.163 160 I HA -0.171 3.998 4.170 -0.001 0.000 0.243 160 I C 3.082 179.189 176.117 -0.018 0.000 1.085 160 I CA 1.780 63.072 61.300 -0.014 0.000 1.347 160 I CB -0.402 37.573 38.000 -0.043 0.000 1.044 160 I HN 0.103 nan 8.210 nan 0.000 0.408 161 T N 0.001 114.551 114.554 -0.006 0.000 2.635 161 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 161 T C 1.883 176.591 174.700 0.015 0.000 1.040 161 T CA 1.693 63.794 62.100 0.002 0.000 1.156 161 T CB -0.964 67.931 68.868 0.045 0.000 0.863 161 T HN 0.603 nan 8.240 nan 0.000 0.430 162 G N 1.027 109.864 108.800 0.063 0.000 2.442 162 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.219 162 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.219 162 G C 1.354 176.334 174.900 0.134 0.000 1.141 162 G CA 0.620 45.788 45.100 0.115 0.000 0.763 162 G HN 0.381 nan 8.290 nan 0.000 0.554 163 I N 0.983 121.587 120.570 0.057 0.000 2.726 163 I HA 0.015 4.184 4.170 -0.001 0.000 0.243 163 I C 2.905 178.972 176.117 -0.083 0.000 1.082 163 I CA 1.678 63.004 61.300 0.044 0.000 1.447 163 I CB -0.959 37.069 38.000 0.047 0.000 1.250 163 I HN 0.340 nan 8.210 nan 0.000 0.453 164 S N 0.305 115.956 115.700 -0.081 0.000 2.492 164 S HA 0.112 4.581 4.470 -0.001 0.000 0.218 164 S C 1.985 176.495 174.600 -0.149 0.000 1.016 164 S CA 0.487 58.618 58.200 -0.115 0.000 0.916 164 S CB -0.343 62.817 63.200 -0.067 0.000 0.791 164 S HN 0.346 nan 8.310 nan 0.000 0.513 165 G N 1.845 110.569 108.800 -0.126 0.000 2.434 165 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.214 165 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.214 165 G C 1.450 176.249 174.900 -0.169 0.000 1.202 165 G CA 1.005 46.038 45.100 -0.111 0.000 0.788 165 G HN 0.592 nan 8.290 nan 0.000 0.539 166 S N 0.493 116.045 115.700 -0.246 0.000 2.517 166 S HA 0.160 4.629 4.470 -0.001 0.000 0.214 166 S C 2.315 176.404 174.600 -0.851 0.000 0.991 166 S CA 0.508 58.494 58.200 -0.356 0.000 0.906 166 S CB 0.382 63.479 63.200 -0.172 0.000 0.789 166 S HN 0.498 nan 8.310 nan 0.000 0.513 167 G N 3.202 111.438 108.800 -0.939 0.000 2.442 167 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.219 167 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.219 167 G C -0.895 173.578 174.900 -0.713 0.000 1.141 167 G CA 0.741 45.167 45.100 -1.124 0.000 0.763 167 G HN 0.416 nan 8.290 nan 0.000 0.554 168 P HA -0.074 nan 4.420 nan 0.000 0.215 168 P C 2.191 178.961 177.300 -0.884 0.000 1.153 168 P CA 1.887 64.586 63.100 -0.668 0.000 0.853 168 P CB -0.147 31.274 31.700 -0.465 0.000 0.788 169 A N -1.668 120.894 122.820 -0.429 0.000 2.024 169 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 169 A C 1.762 179.385 177.584 0.064 0.000 1.164 169 A CA 1.493 53.498 52.037 -0.053 0.000 0.643 169 A CB -1.639 17.408 19.000 0.078 0.000 0.806 169 A HN 0.141 nan 8.150 nan 0.000 0.451 170 Y N -0.570 119.648 120.300 -0.138 0.000 2.243 170 Y HA -0.037 4.513 4.550 -0.001 0.000 0.293 170 Y C 2.616 178.491 175.900 -0.042 0.000 1.124 170 Y CA 0.330 58.387 58.100 -0.072 0.000 1.159 170 Y CB -1.258 37.145 38.460 -0.094 0.000 1.008 170 Y HN 0.083 nan 8.280 nan 0.000 0.527 171 V N -0.210 119.673 119.914 -0.052 0.000 2.287 171 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 171 V C 2.191 178.180 176.094 -0.176 0.000 1.053 171 V CA 1.709 63.911 62.300 -0.163 0.000 1.027 171 V CB -1.055 30.594 31.823 -0.289 0.000 0.646 171 V HN 0.145 nan 8.190 nan 0.000 0.447 172 F N -0.291 119.638 119.950 -0.036 0.000 2.120 172 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 172 F C 2.379 178.162 175.800 -0.028 0.000 1.095 172 F CA 1.456 59.420 58.000 -0.060 0.000 1.249 172 F CB -1.525 37.461 39.000 -0.024 0.000 0.995 172 F HN 0.205 nan 8.300 nan 0.000 0.480 173 Y N 0.541 120.910 120.300 0.116 0.000 2.165 173 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 173 Y C 2.095 177.994 175.900 -0.003 0.000 1.155 173 Y CA 1.650 59.783 58.100 0.054 0.000 1.164 173 Y CB -0.480 38.016 38.460 0.061 0.000 0.978 173 Y HN 0.026 nan 8.280 nan 0.000 0.513 174 L N -0.934 120.351 121.223 0.103 0.000 2.131 174 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 174 L C 2.371 179.144 176.870 -0.162 0.000 1.087 174 L CA 0.650 55.511 54.840 0.035 0.000 0.767 174 L CB -0.538 41.639 42.059 0.197 0.000 0.917 174 L HN 0.248 nan 8.230 nan 0.000 0.441 175 L N 0.110 121.060 121.223 -0.456 0.000 2.013 175 L HA -0.294 4.045 4.340 -0.001 0.000 0.212 175 L C 2.246 178.979 176.870 -0.229 0.000 1.073 175 L CA 1.834 56.346 54.840 -0.548 0.000 0.753 175 L CB -0.507 41.274 42.059 -0.464 0.000 0.890 175 L HN 0.307 nan 8.230 nan 0.000 0.432 176 D N -0.504 119.794 120.400 -0.169 0.000 2.117 176 D HA -0.171 4.469 4.640 -0.001 0.000 0.198 176 D C 2.174 178.377 176.300 -0.161 0.000 0.982 176 D CA 1.223 55.136 54.000 -0.144 0.000 0.828 176 D CB 0.064 40.779 40.800 -0.142 0.000 0.967 176 D HN 0.256 nan 8.370 nan 0.000 0.464 177 A N 0.135 122.812 122.820 -0.237 0.000 1.903 177 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 177 A C 2.186 179.733 177.584 -0.062 0.000 1.191 177 A CA 1.706 53.621 52.037 -0.203 0.000 0.638 177 A CB -1.068 17.790 19.000 -0.235 0.000 0.823 177 A HN 0.409 nan 8.150 nan 0.000 0.451 178 L N -0.593 120.636 121.223 0.009 0.000 2.109 178 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 178 L C 2.539 179.438 176.870 0.047 0.000 1.086 178 L CA 2.369 57.261 54.840 0.086 0.000 0.760 178 L CB -0.732 41.476 42.059 0.248 0.000 0.910 178 L HN 0.604 nan 8.230 nan 0.000 0.437 179 Q N -0.454 119.349 119.800 0.005 0.000 2.077 179 Q HA -0.274 4.065 4.340 -0.001 0.000 0.206 179 Q C 2.016 178.023 176.000 0.012 0.000 0.989 179 Q CA 2.408 58.209 55.803 -0.005 0.000 0.853 179 Q CB -0.153 28.564 28.738 -0.035 0.000 0.907 179 Q HN 0.683 nan 8.270 nan 0.000 0.418 180 N N -0.778 117.916 118.700 -0.010 0.000 2.188 180 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 180 N C 1.674 177.201 175.510 0.027 0.000 1.018 180 N CA 0.678 53.726 53.050 -0.003 0.000 0.858 180 N CB -0.079 38.384 38.487 -0.040 0.000 0.989 180 N HN 0.271 nan 8.380 nan 0.000 0.426 181 A N 1.126 123.968 122.820 0.037 0.000 1.930 181 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 181 A C 2.297 179.949 177.584 0.113 0.000 1.175 181 A CA 1.572 53.649 52.037 0.067 0.000 0.627 181 A CB -0.702 18.345 19.000 0.079 0.000 0.815 181 A HN 0.347 nan 8.150 nan 0.000 0.443 182 A N 0.182 123.078 122.820 0.127 0.000 1.877 182 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 182 A C 2.072 179.850 177.584 0.322 0.000 1.186 182 A CA 1.558 53.742 52.037 0.244 0.000 0.620 182 A CB -0.677 18.381 19.000 0.096 0.000 0.822 182 A HN 0.491 nan 8.150 nan 0.000 0.443 183 I N -0.443 120.233 120.570 0.177 0.000 2.248 183 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 183 I C 2.641 178.802 176.117 0.074 0.000 1.107 183 I CA 1.899 63.271 61.300 0.121 0.000 1.373 183 I CB -0.292 37.747 38.000 0.065 0.000 1.055 183 I HN 0.439 nan 8.210 nan 0.000 0.418 184 R N 0.693 121.233 120.500 0.067 0.000 2.189 184 R HA -0.155 4.184 4.340 -0.001 0.000 0.223 184 R C 1.755 178.068 176.300 0.021 0.000 1.092 184 R CA 1.097 57.218 56.100 0.036 0.000 0.989 184 R CB 0.022 30.343 30.300 0.034 0.000 0.876 184 R HN 0.315 nan 8.270 nan 0.000 0.457 185 Q N -0.411 119.419 119.800 0.050 0.000 2.403 185 Q HA 0.140 4.479 4.340 -0.001 0.000 0.203 185 Q C 0.755 176.622 176.000 -0.222 0.000 0.932 185 Q CA 0.885 56.683 55.803 -0.009 0.000 0.945 185 Q CB 1.326 30.149 28.738 0.141 0.000 1.045 185 Q HN 0.656 nan 8.270 nan 0.000 0.511 186 G N 0.197 108.885 108.800 -0.187 0.000 2.154 186 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.186 186 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.186 186 G C -0.286 174.406 174.900 -0.347 0.000 1.000 186 G CA -0.550 44.386 45.100 -0.274 0.000 0.664 186 G HN 0.203 nan 8.290 nan 0.000 0.513 187 F N 2.318 122.271 119.950 0.005 0.000 2.384 187 F HA 0.519 5.045 4.527 -0.001 0.000 0.338 187 F C 1.068 176.869 175.800 0.002 0.000 1.103 187 F CA -0.447 57.556 58.000 0.005 0.000 1.157 187 F CB 0.813 39.819 39.000 0.009 0.000 1.167 187 F HN 0.243 nan 8.300 nan 0.000 0.529 191 E N 0.840 121.061 120.200 0.035 0.000 2.106 191 E HA 0.009 4.359 4.350 -0.001 0.000 0.192 191 E C 2.176 178.729 176.600 -0.078 0.000 0.984 191 E CA 1.179 57.579 56.400 -0.000 0.000 0.806 191 E CB -0.148 29.612 29.700 0.100 0.000 0.750 191 E HN 0.653 nan 8.360 nan 0.000 0.458 192 A N 1.359 124.172 122.820 -0.012 0.000 1.898 192 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 192 A C 2.089 179.647 177.584 -0.044 0.000 1.181 192 A CA 1.457 53.474 52.037 -0.034 0.000 0.620 192 A CB -0.377 18.659 19.000 0.061 0.000 0.819 192 A HN 0.067 nan 8.150 nan 0.000 0.442 193 R N -0.421 120.063 120.500 -0.027 0.000 2.066 193 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 193 R C 2.353 178.632 176.300 -0.034 0.000 1.131 193 R CA 1.452 57.533 56.100 -0.032 0.000 0.955 193 R CB -0.432 29.851 30.300 -0.028 0.000 0.851 193 R HN 0.419 nan 8.270 nan 0.000 0.432 194 A N 1.150 123.948 122.820 -0.037 0.000 1.883 194 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 194 A C 2.213 179.771 177.584 -0.043 0.000 1.186 194 A CA 1.419 53.436 52.037 -0.034 0.000 0.624 194 A CB -0.689 18.291 19.000 -0.033 0.000 0.822 194 A HN 0.358 nan 8.150 nan 0.000 0.444 195 L N -0.735 120.433 121.223 -0.091 0.000 2.013 195 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 195 L C 2.974 179.831 176.870 -0.022 0.000 1.073 195 L CA 1.825 56.596 54.840 -0.113 0.000 0.753 195 L CB -0.482 41.420 42.059 -0.261 0.000 0.890 195 L HN 0.516 nan 8.230 nan 0.000 0.432 196 S N -0.305 115.399 115.700 0.006 0.000 2.371 196 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 196 S C 1.923 176.620 174.600 0.161 0.000 1.029 196 S CA 1.094 59.359 58.200 0.108 0.000 0.978 196 S CB -0.205 63.020 63.200 0.041 0.000 0.833 196 S HN 0.268 nan 8.310 nan 0.000 0.466 197 L N 1.685 122.941 121.223 0.056 0.000 2.046 197 L HA 0.111 4.450 4.340 -0.001 0.000 0.208 197 L C 2.479 179.410 176.870 0.103 0.000 1.077 197 L CA 2.085 56.959 54.840 0.055 0.000 0.747 197 L CB -0.956 41.110 42.059 0.011 0.000 0.896 197 L HN 0.350 nan 8.230 nan 0.000 0.432 198 A N -1.963 120.899 122.820 0.069 0.000 1.929 198 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 198 A C 2.220 179.845 177.584 0.069 0.000 1.176 198 A CA 1.825 53.895 52.037 0.055 0.000 0.628 198 A CB -1.034 17.978 19.000 0.020 0.000 0.816 198 A HN 0.482 nan 8.150 nan 0.000 0.444 199 T N -0.269 114.335 114.554 0.084 0.000 2.652 199 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 199 T C 1.532 176.264 174.700 0.053 0.000 1.039 199 T CA 1.844 63.977 62.100 0.056 0.000 1.153 199 T CB -0.457 68.440 68.868 0.048 0.000 0.863 199 T HN 0.401 nan 8.240 nan 0.000 0.428 200 F N 1.356 121.300 119.950 -0.010 0.000 2.146 200 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 200 F C 2.426 178.223 175.800 -0.006 0.000 1.096 200 F CA 1.028 59.021 58.000 -0.011 0.000 1.275 200 F CB -0.277 38.717 39.000 -0.010 0.000 1.008 200 F HN 0.044 nan 8.300 nan 0.000 0.480 201 K N 0.094 120.605 120.400 0.184 0.000 2.097 201 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 201 K C 2.320 178.961 176.600 0.067 0.000 1.050 201 K CA 1.388 57.740 56.287 0.109 0.000 0.938 201 K CB -0.588 31.960 32.500 0.080 0.000 0.718 201 K HN 0.318 nan 8.250 nan 0.000 0.442 202 G N 0.069 108.899 108.800 0.050 0.000 2.430 202 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.216 202 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.216 202 G C 1.518 176.427 174.900 0.016 0.000 1.146 202 G CA 0.620 45.737 45.100 0.029 0.000 0.793 202 G HN 0.395 nan 8.290 nan 0.000 0.537 203 A N 0.450 123.265 122.820 -0.008 0.000 1.873 203 A HA 0.085 4.405 4.320 -0.001 0.000 0.215 203 A C 2.571 180.154 177.584 -0.001 0.000 1.186 203 A CA 1.716 53.735 52.037 -0.031 0.000 0.616 203 A CB -0.707 18.227 19.000 -0.111 0.000 0.823 203 A HN 0.217 nan 8.150 nan 0.000 0.442 204 V N 0.002 119.919 119.914 0.006 0.000 2.332 204 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 204 V C 3.044 179.173 176.094 0.059 0.000 1.055 204 V CA 2.059 64.380 62.300 0.036 0.000 1.038 204 V CB -1.248 30.606 31.823 0.051 0.000 0.651 204 V HN 0.625 nan 8.190 nan 0.000 0.450 205 A N -0.600 122.250 122.820 0.050 0.000 1.898 205 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 205 A C 2.250 179.864 177.584 0.049 0.000 1.181 205 A CA 1.643 53.709 52.037 0.048 0.000 0.620 205 A CB -0.523 18.501 19.000 0.039 0.000 0.819 205 A HN 0.471 nan 8.150 nan 0.000 0.442 206 L N -0.740 120.510 121.223 0.044 0.000 2.013 206 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 206 L C 3.133 180.043 176.870 0.067 0.000 1.073 206 L CA 1.370 56.237 54.840 0.046 0.000 0.753 206 L CB -0.533 41.548 42.059 0.037 0.000 0.890 206 L HN 0.482 nan 8.230 nan 0.000 0.432 207 A N -0.544 122.337 122.820 0.101 0.000 1.902 207 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 207 A C 2.217 179.882 177.584 0.134 0.000 1.181 207 A CA 1.972 54.111 52.037 0.170 0.000 0.623 207 A CB -0.552 18.638 19.000 0.317 0.000 0.818 207 A HN 0.525 nan 8.150 nan 0.000 0.443 208 E N -0.501 119.768 120.200 0.115 0.000 2.051 208 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 208 E C 2.193 178.824 176.600 0.052 0.000 0.991 208 E CA 1.519 57.970 56.400 0.084 0.000 0.799 208 E CB -0.154 29.590 29.700 0.073 0.000 0.748 208 E HN 0.767 nan 8.360 nan 0.000 0.449 209 Q N -0.490 119.337 119.800 0.045 0.000 2.083 209 Q HA -0.098 4.242 4.340 -0.001 0.000 0.198 209 Q C 2.361 178.376 176.000 0.024 0.000 0.969 209 Q CA 1.975 57.797 55.803 0.031 0.000 0.838 209 Q CB 0.048 28.803 28.738 0.029 0.000 0.900 209 Q HN 0.446 nan 8.270 nan 0.000 0.436 210 T N -2.972 111.597 114.554 0.026 0.000 2.904 210 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 210 T C 1.650 176.350 174.700 0.000 0.000 1.059 210 T CA 0.829 62.938 62.100 0.015 0.000 1.137 210 T CB -0.466 68.413 68.868 0.019 0.000 0.879 210 T HN 0.470 nan 8.240 nan 0.000 0.467 211 G N 1.674 110.472 108.800 -0.003 0.000 2.180 211 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.263 211 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.263 211 G C -0.137 174.717 174.900 -0.077 0.000 0.989 211 G CA 0.495 45.572 45.100 -0.039 0.000 0.692 211 G HN 0.716 nan 8.290 nan 0.000 0.526 212 E N 0.802 120.970 120.200 -0.054 0.000 2.390 212 E HA 0.263 4.612 4.350 -0.001 0.000 0.261 212 E C -0.112 176.408 176.600 -0.133 0.000 1.076 212 E CA -0.573 55.791 56.400 -0.062 0.000 0.905 212 E CB 0.461 30.152 29.700 -0.014 0.000 0.984 212 E HN 0.250 nan 8.360 nan 0.000 0.427 213 D N 1.599 121.921 120.400 -0.130 0.000 2.493 213 D HA -0.074 4.566 4.640 -0.001 0.000 0.240 213 D C 0.748 176.999 176.300 -0.080 0.000 1.142 213 D CA 0.311 54.198 54.000 -0.188 0.000 0.872 213 D CB 0.329 41.071 40.800 -0.097 0.000 1.173 213 D HN 0.307 nan 8.370 nan 0.000 0.467 214 F N 1.055 121.013 119.950 0.013 0.000 2.065 214 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 214 F C 2.372 178.181 175.800 0.015 0.000 1.112 214 F CA 1.107 59.115 58.000 0.012 0.000 1.212 214 F CB -0.627 38.381 39.000 0.014 0.000 0.975 214 F HN 0.480 nan 8.300 nan 0.000 0.476 215 E N 0.483 120.810 120.200 0.212 0.000 2.110 215 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 215 E C 2.146 178.797 176.600 0.085 0.000 0.988 215 E CA 1.199 57.675 56.400 0.127 0.000 0.804 215 E CB -0.006 29.751 29.700 0.096 0.000 0.745 215 E HN 0.390 nan 8.360 nan 0.000 0.458 216 K N 0.169 120.604 120.400 0.059 0.000 2.057 216 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 216 K C 2.338 178.967 176.600 0.049 0.000 1.049 216 K CA 0.957 57.267 56.287 0.038 0.000 0.931 216 K CB -0.152 32.356 32.500 0.012 0.000 0.714 216 K HN 0.202 nan 8.250 nan 0.000 0.440 217 L N 1.285 122.549 121.223 0.068 0.000 2.046 217 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 217 L C 2.908 179.819 176.870 0.067 0.000 1.077 217 L CA 1.289 56.172 54.840 0.072 0.000 0.747 217 L CB -0.425 41.697 42.059 0.105 0.000 0.896 217 L HN 0.309 nan 8.230 nan 0.000 0.432 218 Q N 0.579 120.428 119.800 0.081 0.000 2.050 218 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 218 Q C 2.162 178.197 176.000 0.058 0.000 0.980 218 Q CA 1.699 57.544 55.803 0.069 0.000 0.840 218 Q CB 0.083 28.871 28.738 0.083 0.000 0.898 218 Q HN 0.469 nan 8.270 nan 0.000 0.424 219 K N 0.106 120.541 120.400 0.057 0.000 2.057 219 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 219 K C 1.846 178.467 176.600 0.034 0.000 1.050 219 K CA 1.118 57.434 56.287 0.047 0.000 0.935 219 K CB -0.098 32.428 32.500 0.043 0.000 0.715 219 K HN 0.204 nan 8.250 nan 0.000 0.439 220 N N 0.812 119.531 118.700 0.031 0.000 2.242 220 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 220 N C 1.294 176.817 175.510 0.021 0.000 1.005 220 N CA 1.553 54.617 53.050 0.023 0.000 0.877 220 N CB -0.106 38.395 38.487 0.023 0.000 0.983 220 N HN 0.191 nan 8.380 nan 0.000 0.439 221 V N -4.295 115.635 119.914 0.026 0.000 3.070 221 V HA 0.392 4.511 4.120 -0.001 0.000 0.345 221 V C 0.036 176.146 176.094 0.027 0.000 1.403 221 V CA -0.233 62.081 62.300 0.023 0.000 1.155 221 V CB 0.273 32.109 31.823 0.021 0.000 1.140 221 V HN -0.084 nan 8.190 nan 0.000 0.505 222 T N 1.543 116.117 114.554 0.032 0.000 3.630 222 T HA 0.292 4.642 4.350 -0.001 0.000 0.238 222 T C 0.410 175.129 174.700 0.032 0.000 1.195 222 T CA 0.263 62.392 62.100 0.048 0.000 1.433 222 T CB -0.006 68.908 68.868 0.076 0.000 0.940 222 T HN 0.697 nan 8.240 nan 0.000 0.641 223 S N 2.013 117.718 115.700 0.009 0.000 2.558 223 S HA 0.141 4.610 4.470 -0.001 0.000 0.293 223 S C 0.463 175.021 174.600 -0.070 0.000 1.292 223 S CA -0.824 57.361 58.200 -0.025 0.000 1.063 223 S CB 0.131 63.320 63.200 -0.018 0.000 0.831 223 S HN 0.603 nan 8.310 nan 0.000 0.499 224 K N 1.814 122.122 120.400 -0.153 0.000 2.414 224 K HA 0.471 4.791 4.320 -0.001 0.000 0.272 224 K C 1.266 177.749 176.600 -0.194 0.000 0.993 224 K CA 0.271 56.361 56.287 -0.329 0.000 0.964 224 K CB -0.769 31.546 32.500 -0.308 0.000 0.925 224 K HN 1.303 nan 8.250 nan 0.000 0.487 225 G N 0.398 109.082 108.800 -0.192 0.000 2.175 225 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.265 225 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.265 225 G C 0.477 175.390 174.900 0.022 0.000 0.979 225 G CA 0.335 45.420 45.100 -0.025 0.000 0.663 225 G HN 1.054 nan 8.290 nan 0.000 0.533 226 G N -1.525 107.297 108.800 0.036 0.000 2.552 226 G HA2 0.630 4.590 3.960 -0.001 0.000 0.318 226 G HA3 0.630 4.590 3.960 -0.001 0.000 0.318 226 G C 1.209 176.141 174.900 0.054 0.000 1.240 226 G CA 0.834 45.956 45.100 0.038 0.000 1.002 226 G HN 0.996 nan 8.290 nan 0.000 0.493 227 T N -2.790 111.781 114.554 0.029 0.000 2.737 227 T HA -0.144 4.206 4.350 -0.001 0.000 0.265 227 T C 2.190 176.885 174.700 -0.008 0.000 1.038 227 T CA 2.296 64.403 62.100 0.011 0.000 1.144 227 T CB -0.832 68.041 68.868 0.009 0.000 0.866 227 T HN 0.325 nan 8.240 nan 0.000 0.434 228 T N 1.226 115.782 114.554 0.003 0.000 2.708 228 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 228 T C 1.738 176.414 174.700 -0.041 0.000 1.037 228 T CA 1.503 63.591 62.100 -0.020 0.000 1.146 228 T CB -0.806 68.066 68.868 0.007 0.000 0.865 228 T HN 0.609 nan 8.240 nan 0.000 0.435 229 H N 1.271 120.301 119.070 -0.066 0.000 2.357 229 H HA -0.133 4.422 4.556 -0.001 0.000 0.296 229 H C 2.102 177.369 175.328 -0.101 0.000 1.108 229 H CA 1.670 57.676 56.048 -0.070 0.000 1.273 229 H CB 0.079 29.816 29.762 -0.041 0.000 1.367 229 H HN 0.291 nan 8.280 nan 0.000 0.498 230 E N 0.451 120.562 120.200 -0.149 0.000 2.072 230 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 230 E C 2.447 178.875 176.600 -0.286 0.000 0.985 230 E CA 0.859 57.138 56.400 -0.202 0.000 0.801 230 E CB -0.473 29.175 29.700 -0.087 0.000 0.750 230 E HN 0.570 nan 8.360 nan 0.000 0.452 231 A N 0.995 123.623 122.820 -0.319 0.000 1.865 231 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 231 A C 2.593 179.584 177.584 -0.989 0.000 1.191 231 A CA 1.704 53.401 52.037 -0.565 0.000 0.623 231 A CB -0.725 17.992 19.000 -0.472 0.000 0.826 231 A HN 0.150 nan 8.150 nan 0.000 0.444 232 V N 0.189 119.680 119.914 -0.703 0.000 2.667 232 V HA -0.138 3.982 4.120 -0.001 0.000 0.252 232 V C 2.429 178.344 176.094 -0.299 0.000 1.065 232 V CA 1.696 63.679 62.300 -0.528 0.000 1.083 232 V CB -0.627 31.102 31.823 -0.156 0.000 0.692 232 V HN 0.501 nan 8.190 nan 0.000 0.468 233 E N 0.590 120.571 120.200 -0.365 0.000 2.110 233 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 233 E C 2.376 178.890 176.600 -0.142 0.000 0.988 233 E CA 1.489 57.726 56.400 -0.272 0.000 0.804 233 E CB -0.345 29.123 29.700 -0.388 0.000 0.745 233 E HN 0.583 nan 8.360 nan 0.000 0.458 234 A N 1.190 123.914 122.820 -0.161 0.000 1.877 234 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 234 A C 1.993 179.732 177.584 0.258 0.000 1.186 234 A CA 1.195 53.252 52.037 0.033 0.000 0.620 234 A CB -0.778 18.221 19.000 -0.001 0.000 0.822 234 A HN 0.125 nan 8.150 nan 0.000 0.443 235 F N 0.260 120.258 119.950 0.079 0.000 2.091 235 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 235 F C 2.569 178.411 175.800 0.069 0.000 1.103 235 F CA 1.343 59.389 58.000 0.077 0.000 1.228 235 F CB -1.025 37.994 39.000 0.032 0.000 0.984 235 F HN 0.196 nan 8.300 nan 0.000 0.477 236 R N -0.185 120.436 120.500 0.202 0.000 2.075 236 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 236 R C 2.334 178.668 176.300 0.056 0.000 1.126 236 R CA 1.252 57.414 56.100 0.104 0.000 0.963 236 R CB -0.478 29.850 30.300 0.046 0.000 0.858 236 R HN 0.213 nan 8.270 nan 0.000 0.435 237 R N 0.308 120.814 120.500 0.010 0.000 2.091 237 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 237 R C 1.310 177.522 176.300 -0.147 0.000 1.136 237 R CA 1.676 57.714 56.100 -0.102 0.000 0.959 237 R CB -0.158 30.031 30.300 -0.185 0.000 0.856 237 R HN 0.366 nan 8.270 nan 0.000 0.437 238 H N -0.219 118.885 119.070 0.058 0.000 2.543 238 H HA 0.216 4.771 4.556 -0.001 0.000 0.269 238 H C -0.159 175.196 175.328 0.045 0.000 1.005 238 H CA 0.268 56.349 56.048 0.056 0.000 1.146 238 H CB 0.146 29.957 29.762 0.082 0.000 1.353 238 H HN 0.132 nan 8.280 nan 0.000 0.595 239 R N -0.519 120.052 120.500 0.119 0.000 3.322 239 R HA -0.200 4.140 4.340 -0.001 0.000 0.253 239 R C 0.687 177.027 176.300 0.067 0.000 0.987 239 R CA 0.266 56.411 56.100 0.075 0.000 0.666 239 R CB -2.120 28.205 30.300 0.042 0.000 1.072 239 R HN 0.218 nan 8.270 nan 0.000 0.447 240 V N -0.145 119.821 119.914 0.086 0.000 2.255 240 V HA -0.354 3.765 4.120 -0.001 0.000 0.247 240 V C 2.635 178.720 176.094 -0.015 0.000 1.051 240 V CA 2.434 64.746 62.300 0.020 0.000 1.018 240 V CB -0.611 31.188 31.823 -0.039 0.000 0.641 240 V HN 0.736 nan 8.190 nan 0.000 0.445 241 A N -0.328 122.493 122.820 0.001 0.000 1.933 241 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 241 A C 2.097 179.671 177.584 -0.016 0.000 1.175 241 A CA 2.057 54.088 52.037 -0.010 0.000 0.628 241 A CB -0.495 18.516 19.000 0.018 0.000 0.814 241 A HN 0.617 nan 8.150 nan 0.000 0.444 242 E N 0.084 120.283 120.200 -0.002 0.000 2.031 242 E HA -0.034 4.315 4.350 -0.001 0.000 0.193 242 E C 2.269 178.849 176.600 -0.033 0.000 0.994 242 E CA 1.341 57.736 56.400 -0.009 0.000 0.800 242 E CB -0.480 29.222 29.700 0.004 0.000 0.752 242 E HN 0.566 nan 8.360 nan 0.000 0.447 243 A N 0.587 123.385 122.820 -0.036 0.000 1.986 243 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 243 A C 2.219 179.729 177.584 -0.124 0.000 1.171 243 A CA 1.282 53.279 52.037 -0.067 0.000 0.640 243 A CB -0.716 18.253 19.000 -0.053 0.000 0.811 243 A HN 0.208 nan 8.150 nan 0.000 0.451 244 I N -1.307 119.188 120.570 -0.125 0.000 2.202 244 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 244 I C 2.831 178.848 176.117 -0.167 0.000 1.091 244 I CA 1.487 62.673 61.300 -0.189 0.000 1.368 244 I CB -0.228 37.687 38.000 -0.143 0.000 1.058 244 I HN 0.341 nan 8.210 nan 0.000 0.410 245 S N 0.163 115.809 115.700 -0.090 0.000 2.370 245 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 245 S C 1.909 176.467 174.600 -0.070 0.000 1.033 245 S CA 1.464 59.628 58.200 -0.059 0.000 1.011 245 S CB -0.261 62.924 63.200 -0.026 0.000 0.852 245 S HN 0.393 nan 8.310 nan 0.000 0.457 246 E N 0.240 120.395 120.200 -0.075 0.000 2.058 246 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 246 E C 2.290 178.828 176.600 -0.103 0.000 0.997 246 E CA 1.195 57.550 56.400 -0.074 0.000 0.801 246 E CB -0.738 28.924 29.700 -0.063 0.000 0.746 246 E HN 0.626 nan 8.360 nan 0.000 0.450 247 G N 1.707 110.406 108.800 -0.168 0.000 2.446 247 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 247 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 247 G C 1.854 176.645 174.900 -0.183 0.000 1.168 247 G CA 1.161 46.124 45.100 -0.229 0.000 0.771 247 G HN 0.148 nan 8.290 nan 0.000 0.551 248 V N 0.763 120.572 119.914 -0.174 0.000 2.282 248 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 248 V C 3.109 179.201 176.094 -0.004 0.000 1.057 248 V CA 2.011 64.294 62.300 -0.029 0.000 1.032 248 V CB -1.013 30.818 31.823 0.014 0.000 0.645 248 V HN 0.534 nan 8.190 nan 0.000 0.447 249 C N 0.255 119.539 119.300 -0.026 0.000 2.413 249 C HA -0.122 4.338 4.460 -0.001 0.000 0.276 249 C C 3.113 178.088 174.990 -0.025 0.000 1.248 249 C CA 0.783 59.789 59.018 -0.021 0.000 1.742 249 C CB -1.508 26.216 27.740 -0.026 0.000 2.017 249 C HN 0.654 nan 8.230 nan 0.000 0.481 250 A N -1.079 121.719 122.820 -0.036 0.000 1.933 250 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 250 A C 2.232 179.806 177.584 -0.017 0.000 1.175 250 A CA 2.005 54.021 52.037 -0.034 0.000 0.628 250 A CB -1.187 17.785 19.000 -0.047 0.000 0.814 250 A HN 0.709 nan 8.150 nan 0.000 0.444 251 C N -1.135 118.166 119.300 0.002 0.000 2.446 251 C HA -0.025 4.435 4.460 -0.001 0.000 0.277 251 C C 2.638 177.646 174.990 0.031 0.000 1.275 251 C CA 1.356 60.398 59.018 0.040 0.000 1.727 251 C CB -1.282 26.524 27.740 0.109 0.000 2.010 251 C HN 0.387 nan 8.230 nan 0.000 0.486 252 V N 0.900 120.827 119.914 0.022 0.000 2.453 252 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 252 V C 2.803 178.849 176.094 -0.079 0.000 1.048 252 V CA 1.922 64.226 62.300 0.007 0.000 1.049 252 V CB -0.839 30.997 31.823 0.022 0.000 0.672 252 V HN 0.491 nan 8.190 nan 0.000 0.457 253 R N 0.031 120.491 120.500 -0.065 0.000 2.097 253 R HA -0.261 4.079 4.340 -0.001 0.000 0.236 253 R C 2.526 178.775 176.300 -0.085 0.000 1.135 253 R CA 2.415 58.466 56.100 -0.083 0.000 0.934 253 R CB -0.403 29.865 30.300 -0.053 0.000 0.846 253 R HN 0.403 nan 8.270 nan 0.000 0.431 254 R N 0.314 120.787 120.500 -0.046 0.000 2.091 254 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 254 R C 2.291 178.578 176.300 -0.022 0.000 1.136 254 R CA 2.122 58.205 56.100 -0.028 0.000 0.959 254 R CB -0.612 29.685 30.300 -0.005 0.000 0.856 254 R HN 0.098 nan 8.270 nan 0.000 0.437 255 S N -0.179 115.516 115.700 -0.009 0.000 2.359 255 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 255 S C 1.915 176.485 174.600 -0.050 0.000 1.035 255 S CA 1.643 59.877 58.200 0.056 0.000 1.018 255 S CB -0.210 63.104 63.200 0.190 0.000 0.876 255 S HN 0.590 nan 8.310 nan 0.000 0.448 256 Q N 0.671 120.255 119.800 -0.361 0.000 2.061 256 Q HA -0.091 4.249 4.340 -0.001 0.000 0.204 256 Q C 0.909 176.818 176.000 -0.152 0.000 0.984 256 Q CA 1.191 56.728 55.803 -0.443 0.000 0.846 256 Q CB -0.202 28.265 28.738 -0.451 0.000 0.902 256 Q HN 0.684 nan 8.270 nan 0.000 0.421 260 R N 0.588 121.094 120.500 0.011 0.000 2.237 260 R HA -0.008 4.331 4.340 -0.001 0.000 0.219 260 R C 1.634 177.871 176.300 -0.106 0.000 1.080 260 R CA 1.159 57.242 56.100 -0.028 0.000 0.995 260 R CB 0.031 30.308 30.300 -0.038 0.000 0.875 260 R HN 0.100 nan 8.270 nan 0.000 0.462 261 Q N -0.540 119.103 119.800 -0.260 0.000 2.234 261 Q HA -0.150 4.189 4.340 -0.001 0.000 0.206 261 Q C 0.581 176.259 176.000 -0.537 0.000 0.980 261 Q CA 1.613 57.107 55.803 -0.514 0.000 0.869 261 Q CB 0.067 28.311 28.738 -0.824 0.000 0.912 261 Q HN 0.550 nan 8.270 nan 0.000 0.436 262 Y N -2.905 117.425 120.300 0.049 0.000 2.500 262 Y HA 0.571 5.120 4.550 -0.001 0.000 0.246 262 Y C 0.961 176.877 175.900 0.027 0.000 1.146 262 Y CA 0.074 58.218 58.100 0.072 0.000 1.230 262 Y CB 0.246 38.784 38.460 0.131 0.000 1.214 262 Y HN -0.018 nan 8.280 nan 0.000 0.526 263 Q N 0.000 119.871 119.800 0.118 0.000 2.315 263 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 263 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 263 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 263 Q HN 0.000 nan 8.270 nan 0.000 0.481