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 1aia_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSHNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.171 176.300 -0.216 0.000 1.140 5 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 5 M CB 0.000 32.309 32.600 -0.484 0.000 1.302 6 F N -2.396 117.552 119.950 -0.002 0.000 2.631 6 F HA -0.349 4.177 4.527 -0.002 0.000 0.563 6 F C 1.314 177.113 175.800 -0.002 0.000 0.513 6 F CA 1.759 59.758 58.000 -0.002 0.000 0.871 6 F CB -1.892 37.107 39.000 -0.002 0.000 1.668 6 F HN 0.782 nan 8.300 nan 0.000 0.260 7 E N 0.367 120.648 120.200 0.135 0.000 2.136 7 E HA -0.211 4.138 4.350 -0.001 0.000 0.202 7 E C 1.065 177.706 176.600 0.067 0.000 1.019 7 E CA 1.918 58.365 56.400 0.078 0.000 0.819 7 E CB -0.393 29.325 29.700 0.031 0.000 0.739 7 E HN 0.669 nan 8.360 nan 0.000 0.458 8 N N -0.067 118.672 118.700 0.065 0.000 2.401 8 N HA 0.205 4.944 4.740 -0.001 0.000 0.264 8 N C -0.761 174.779 175.510 0.049 0.000 1.238 8 N CA -0.239 52.839 53.050 0.046 0.000 0.889 8 N CB 0.610 39.116 38.487 0.030 0.000 1.196 8 N HN 0.049 nan 8.380 nan 0.000 0.511 9 I N 1.965 122.575 120.570 0.068 0.000 2.533 9 I HA -0.024 4.146 4.170 -0.001 0.000 0.284 9 I C 1.065 177.194 176.117 0.020 0.000 1.109 9 I CA 0.090 61.417 61.300 0.045 0.000 1.412 9 I CB 0.642 38.667 38.000 0.042 0.000 1.396 9 I HN 0.140 nan 8.210 nan 0.000 0.543 10 T N 3.642 118.202 114.554 0.010 0.000 2.910 10 T HA 0.544 4.893 4.350 -0.001 0.000 0.293 10 T C 0.268 174.963 174.700 -0.008 0.000 1.015 10 T CA -1.034 61.067 62.100 0.002 0.000 1.094 10 T CB 1.408 70.276 68.868 0.000 0.000 0.968 10 T HN 0.654 nan 8.240 nan 0.000 0.521 11 A N 1.746 124.560 122.820 -0.010 0.000 2.483 11 A HA 0.569 4.888 4.320 -0.001 0.000 0.238 11 A C 0.887 178.459 177.584 -0.019 0.000 1.070 11 A CA -0.312 51.715 52.037 -0.016 0.000 0.770 11 A CB -0.679 18.314 19.000 -0.012 0.000 1.008 11 A HN 1.434 nan 8.150 nan 0.000 0.497 12 A N 3.469 126.273 122.820 -0.026 0.000 2.388 12 A HA 0.588 4.908 4.320 -0.001 0.000 0.257 12 A C -1.532 176.037 177.584 -0.025 0.000 1.095 12 A CA -1.146 50.873 52.037 -0.028 0.000 0.791 12 A CB -0.506 18.472 19.000 -0.036 0.000 1.029 12 A HN 0.803 nan 8.150 nan 0.000 0.489 13 P HA 0.321 nan 4.420 nan 0.000 0.268 13 P C -0.114 177.171 177.300 -0.024 0.000 1.205 13 P CA 0.026 63.112 63.100 -0.022 0.000 0.771 13 P CB 0.693 32.378 31.700 -0.025 0.000 0.858 14 A N 2.781 125.592 122.820 -0.016 0.000 2.546 14 A HA 0.011 4.331 4.320 -0.001 0.000 0.243 14 A C 0.645 178.216 177.584 -0.022 0.000 1.063 14 A CA -0.126 51.902 52.037 -0.014 0.000 0.757 14 A CB -0.336 18.664 19.000 -0.000 0.000 0.991 14 A HN 0.679 nan 8.150 nan 0.000 0.503 15 D N 3.179 123.562 120.400 -0.028 0.000 2.425 15 D HA 0.094 4.734 4.640 -0.001 0.000 0.247 15 D C -1.457 174.827 176.300 -0.027 0.000 1.147 15 D CA -1.221 52.753 54.000 -0.043 0.000 0.879 15 D CB 1.029 41.801 40.800 -0.047 0.000 1.179 15 D HN 0.208 nan 8.370 nan 0.000 0.456 16 P HA -0.128 nan 4.420 nan 0.000 0.215 16 P C 1.491 178.793 177.300 0.002 0.000 1.153 16 P CA 0.731 63.822 63.100 -0.015 0.000 0.853 16 P CB 0.336 32.020 31.700 -0.027 0.000 0.788 17 I N -1.552 119.015 120.570 -0.005 0.000 2.277 17 I HA -0.084 4.085 4.170 -0.001 0.000 0.243 17 I C 2.242 178.372 176.117 0.020 0.000 1.094 17 I CA 1.374 62.683 61.300 0.014 0.000 1.393 17 I CB -1.483 36.536 38.000 0.031 0.000 1.078 17 I HN -0.040 nan 8.210 nan 0.000 0.417 18 L N 0.486 121.716 121.223 0.012 0.000 2.313 18 L HA 0.062 4.401 4.340 -0.001 0.000 0.214 18 L C 2.585 179.466 176.870 0.019 0.000 1.119 18 L CA 0.920 55.768 54.840 0.014 0.000 0.809 18 L CB -1.004 41.059 42.059 0.007 0.000 0.933 18 L HN 0.245 nan 8.230 nan 0.000 0.449 19 G N 0.371 109.184 108.800 0.021 0.000 2.422 19 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 19 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 19 G C 1.533 176.470 174.900 0.062 0.000 1.140 19 G CA 0.117 45.237 45.100 0.033 0.000 0.775 19 G HN 0.113 nan 8.290 nan 0.000 0.545 20 L N 1.282 122.551 121.223 0.076 0.000 2.191 20 L HA 0.114 4.453 4.340 -0.001 0.000 0.212 20 L C 3.104 180.040 176.870 0.110 0.000 1.103 20 L CA 1.533 56.453 54.840 0.133 0.000 0.769 20 L CB -1.109 41.036 42.059 0.143 0.000 0.908 20 L HN 0.308 nan 8.230 nan 0.000 0.438 21 A N -0.805 122.046 122.820 0.052 0.000 1.940 21 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 21 A C 1.975 179.601 177.584 0.069 0.000 1.176 21 A CA 1.848 53.905 52.037 0.034 0.000 0.631 21 A CB -0.431 18.575 19.000 0.010 0.000 0.814 21 A HN 0.447 nan 8.150 nan 0.000 0.446 22 D N -0.544 119.890 120.400 0.057 0.000 2.194 22 D HA -0.042 4.597 4.640 -0.001 0.000 0.204 22 D C 1.875 178.204 176.300 0.049 0.000 0.964 22 D CA 0.610 54.637 54.000 0.046 0.000 0.846 22 D CB -0.118 40.703 40.800 0.035 0.000 0.962 22 D HN 0.434 nan 8.370 nan 0.000 0.490 23 L N -0.011 121.266 121.223 0.090 0.000 2.141 23 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 23 L C 2.188 179.080 176.870 0.037 0.000 1.094 23 L CA 0.603 55.525 54.840 0.137 0.000 0.763 23 L CB -0.082 42.137 42.059 0.266 0.000 0.908 23 L HN -0.081 nan 8.230 nan 0.000 0.437 24 F N 1.423 121.200 119.950 -0.288 0.000 2.098 24 F HA -0.131 4.395 4.527 -0.001 0.000 0.294 24 F C 1.805 177.423 175.800 -0.302 0.000 1.107 24 F CA 0.804 58.428 58.000 -0.627 0.000 1.234 24 F CB -0.007 38.629 39.000 -0.606 0.000 1.002 24 F HN -0.006 nan 8.300 nan 0.000 0.472 25 R N 0.304 120.738 120.500 -0.110 0.000 3.235 25 R HA 0.622 4.961 4.340 -0.001 0.000 0.232 25 R C -0.157 176.088 176.300 -0.092 0.000 1.475 25 R CA 0.550 56.568 56.100 -0.137 0.000 1.405 25 R CB 0.257 30.546 30.300 -0.019 0.000 1.266 25 R HN 0.216 nan 8.270 nan 0.000 0.650 26 A N 0.856 123.600 122.820 -0.128 0.000 2.431 26 A HA -0.102 4.217 4.320 -0.001 0.000 0.149 26 A C 1.130 178.689 177.584 -0.042 0.000 1.903 26 A CA 0.079 52.084 52.037 -0.054 0.000 1.329 26 A CB -0.206 18.791 19.000 -0.006 0.000 1.467 26 A HN 0.522 nan 8.150 nan 0.000 0.352 27 D N 0.711 121.051 120.400 -0.099 0.000 2.085 27 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 27 D C 0.223 176.499 176.300 -0.040 0.000 0.981 27 D CA 1.499 55.489 54.000 -0.017 0.000 0.834 27 D CB -0.112 40.635 40.800 -0.089 0.000 0.992 27 D HN 0.186 nan 8.370 nan 0.000 0.457 28 E N 0.314 120.409 120.200 -0.176 0.000 2.038 28 E HA -0.230 4.119 4.350 -0.001 0.000 0.181 28 E C -0.530 176.049 176.600 -0.035 0.000 1.383 28 E CA 0.552 56.874 56.400 -0.131 0.000 0.677 28 E CB -0.742 28.899 29.700 -0.098 0.000 1.051 28 E HN 0.154 nan 8.360 nan 0.000 0.317 29 R N -0.005 120.480 120.500 -0.025 0.000 2.902 29 R HA 0.490 4.829 4.340 -0.001 0.000 0.258 29 R C -1.466 174.800 176.300 -0.056 0.000 1.071 29 R CA -1.487 54.653 56.100 0.066 0.000 1.024 29 R CB 0.659 31.167 30.300 0.347 0.000 1.184 29 R HN -0.002 nan 8.270 nan 0.000 0.492 30 P HA 0.010 nan 4.420 nan 0.000 0.206 30 P C 0.315 177.581 177.300 -0.057 0.000 1.212 30 P CA 1.015 64.097 63.100 -0.030 0.000 0.919 30 P CB -0.006 31.702 31.700 0.012 0.000 0.755 31 G N 0.751 109.521 108.800 -0.049 0.000 3.709 31 G HA2 0.088 4.048 3.960 -0.001 0.000 0.272 31 G HA3 0.088 4.048 3.960 -0.001 0.000 0.272 31 G C 0.137 175.008 174.900 -0.048 0.000 1.259 31 G CA -0.397 44.682 45.100 -0.033 0.000 1.512 31 G HN 0.186 nan 8.290 nan 0.000 0.625 32 K N 0.455 120.804 120.400 -0.085 0.000 2.484 32 K HA 0.110 4.429 4.320 -0.001 0.000 0.280 32 K C -0.364 176.339 176.600 0.171 0.000 1.013 32 K CA 0.474 56.749 56.287 -0.020 0.000 1.029 32 K CB 1.041 33.459 32.500 -0.137 0.000 0.902 32 K HN 0.186 nan 8.250 nan 0.000 0.481 33 I N 2.959 123.651 120.570 0.203 0.000 2.378 33 I HA 0.066 4.235 4.170 -0.001 0.000 0.291 33 I C -0.049 176.140 176.117 0.121 0.000 0.992 33 I CA -0.632 60.750 61.300 0.137 0.000 1.154 33 I CB 1.359 39.392 38.000 0.055 0.000 1.315 33 I HN 0.461 nan 8.210 nan 0.000 0.448 34 N N 6.981 125.577 118.700 -0.174 0.000 2.485 34 N HA 0.341 5.080 4.740 -0.001 0.000 0.243 34 N C -0.011 175.362 175.510 -0.228 0.000 0.987 34 N CA -0.186 52.601 53.050 -0.438 0.000 0.940 34 N CB 0.947 38.677 38.487 -1.261 0.000 1.122 34 N HN 0.584 nan 8.380 nan 0.000 0.509 35 L N 1.628 122.795 121.223 -0.092 0.000 2.628 35 L HA 0.335 4.674 4.340 -0.001 0.000 0.229 35 L C 1.692 178.556 176.870 -0.010 0.000 1.137 35 L CA -0.084 54.718 54.840 -0.063 0.000 0.909 35 L CB 0.459 42.488 42.059 -0.051 0.000 1.137 35 L HN 0.518 nan 8.230 nan 0.000 0.470 36 G N 0.850 109.635 108.800 -0.024 0.000 3.233 36 G HA2 0.106 4.065 3.960 -0.001 0.000 0.227 36 G HA3 0.106 4.065 3.960 -0.001 0.000 0.227 36 G C 0.874 175.778 174.900 0.006 0.000 1.175 36 G CA -0.246 44.864 45.100 0.017 0.000 0.781 36 G HN 0.194 nan 8.290 nan 0.000 0.542 37 I N -1.828 118.730 120.570 -0.020 0.000 2.823 37 I HA 0.573 4.742 4.170 -0.001 0.000 0.290 37 I C 0.777 176.974 176.117 0.133 0.000 1.091 37 I CA -0.470 60.824 61.300 -0.009 0.000 1.365 37 I CB 1.215 39.162 38.000 -0.088 0.000 1.427 37 I HN -0.062 nan 8.210 nan 0.000 0.583 38 G N 3.939 112.821 108.800 0.137 0.000 3.690 38 G HA2 0.440 4.399 3.960 -0.001 0.000 0.283 38 G HA3 0.440 4.399 3.960 -0.001 0.000 0.283 38 G C -0.076 175.001 174.900 0.295 0.000 1.057 38 G CA -0.020 45.268 45.100 0.313 0.000 0.821 38 G HN 0.421 nan 8.290 nan 0.000 0.526 39 V N -0.138 119.839 119.914 0.105 0.000 3.001 39 V HA 0.474 4.593 4.120 -0.001 0.000 0.314 39 V C -0.920 175.251 176.094 0.129 0.000 1.099 39 V CA -1.411 60.901 62.300 0.021 0.000 0.989 39 V CB 2.410 34.026 31.823 -0.345 0.000 1.040 39 V HN 0.317 nan 8.190 nan 0.000 0.434 40 Y N 3.710 124.139 120.300 0.214 0.000 2.511 40 Y HA 0.384 4.933 4.550 -0.001 0.000 0.332 40 Y C 0.166 176.127 175.900 0.101 0.000 1.177 40 Y CA 0.288 58.498 58.100 0.183 0.000 1.422 40 Y CB 0.405 39.073 38.460 0.347 0.000 1.271 40 Y HN 0.538 nan 8.280 nan 0.000 0.550 41 K N 4.561 124.549 120.400 -0.687 0.000 2.340 41 K HA 0.269 4.589 4.320 -0.001 0.000 0.244 41 K C -0.948 175.146 176.600 -0.845 0.000 0.973 41 K CA -1.034 54.948 56.287 -0.508 0.000 0.828 41 K CB 1.297 33.628 32.500 -0.281 0.000 1.226 41 K HN 0.760 nan 8.250 nan 0.000 0.437 42 D N 0.048 120.218 120.400 -0.383 0.000 2.539 42 D HA -0.034 4.605 4.640 -0.001 0.000 0.276 42 D C 0.862 177.089 176.300 -0.123 0.000 1.206 42 D CA -0.360 53.519 54.000 -0.201 0.000 1.081 42 D CB 0.282 41.121 40.800 0.064 0.000 1.142 42 D HN 0.539 nan 8.370 nan 0.000 0.595 43 E N -0.682 119.493 120.200 -0.041 0.000 2.396 43 E HA -0.152 4.198 4.350 -0.001 0.000 0.200 43 E C 1.085 177.669 176.600 -0.028 0.000 1.023 43 E CA 1.142 57.523 56.400 -0.032 0.000 0.857 43 E CB -1.067 28.631 29.700 -0.004 0.000 0.775 43 E HN 0.486 nan 8.360 nan 0.000 0.525 44 T N -0.077 114.463 114.554 -0.023 0.000 3.035 44 T HA 0.260 4.609 4.350 -0.001 0.000 0.259 44 T C 1.263 175.947 174.700 -0.026 0.000 1.078 44 T CA 0.960 63.051 62.100 -0.014 0.000 1.132 44 T CB 0.065 68.934 68.868 0.002 0.000 0.900 44 T HN 0.496 nan 8.240 nan 0.000 0.480 45 G N 1.595 110.363 108.800 -0.053 0.000 2.140 45 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.211 45 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.211 45 G C -0.158 174.711 174.900 -0.051 0.000 1.013 45 G CA -0.272 44.789 45.100 -0.066 0.000 0.705 45 G HN 0.458 nan 8.290 nan 0.000 0.508 46 K N -0.390 119.988 120.400 -0.037 0.000 2.340 46 K HA 0.699 5.018 4.320 -0.001 0.000 0.244 46 K C -0.427 176.187 176.600 0.022 0.000 0.973 46 K CA -0.594 55.692 56.287 -0.001 0.000 0.828 46 K CB 1.560 34.074 32.500 0.023 0.000 1.226 46 K HN 0.012 nan 8.250 nan 0.000 0.437 47 T N 3.564 118.155 114.554 0.062 0.000 3.154 47 T HA 0.291 4.640 4.350 -0.001 0.000 0.381 47 T C -2.367 172.442 174.700 0.182 0.000 1.368 47 T CA -1.354 60.835 62.100 0.150 0.000 1.155 47 T CB 0.490 69.423 68.868 0.108 0.000 1.120 47 T HN 0.347 nan 8.240 nan 0.000 0.570 48 P HA 0.318 nan 4.420 nan 0.000 0.272 48 P C -0.466 176.934 177.300 0.165 0.000 1.240 48 P CA -0.664 62.529 63.100 0.155 0.000 0.791 48 P CB 0.557 32.341 31.700 0.141 0.000 0.978 49 V N 2.534 122.525 119.914 0.127 0.000 2.488 49 V HA 0.032 4.151 4.120 -0.001 0.000 0.277 49 V C 0.658 176.816 176.094 0.107 0.000 1.046 49 V CA -0.537 61.835 62.300 0.119 0.000 0.986 49 V CB 0.321 32.203 31.823 0.099 0.000 0.989 49 V HN 0.368 nan 8.190 nan 0.000 0.475 50 L N 4.824 126.112 121.223 0.109 0.000 2.506 50 L HA 0.057 4.396 4.340 -0.001 0.000 0.281 50 L C 1.901 178.820 176.870 0.082 0.000 1.228 50 L CA 1.247 56.144 54.840 0.094 0.000 0.850 50 L CB 0.744 42.871 42.059 0.114 0.000 1.110 50 L HN 0.950 nan 8.230 nan 0.000 0.496 51 T N -2.707 111.886 114.554 0.065 0.000 2.985 51 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 51 T C 1.817 176.553 174.700 0.060 0.000 1.076 51 T CA 0.869 63.002 62.100 0.056 0.000 1.135 51 T CB -0.207 68.686 68.868 0.041 0.000 0.890 51 T HN 0.679 nan 8.240 nan 0.000 0.480 52 S N 1.315 117.059 115.700 0.073 0.000 2.370 52 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 52 S C 1.994 176.638 174.600 0.073 0.000 1.033 52 S CA 1.216 59.465 58.200 0.081 0.000 1.011 52 S CB -1.161 62.119 63.200 0.133 0.000 0.852 52 S HN 0.373 nan 8.310 nan 0.000 0.457 53 V N 2.322 122.289 119.914 0.089 0.000 2.307 53 V HA -0.116 4.003 4.120 -0.001 0.000 0.245 53 V C 2.866 178.994 176.094 0.057 0.000 1.045 53 V CA 1.777 64.119 62.300 0.071 0.000 1.024 53 V CB -0.629 31.251 31.823 0.096 0.000 0.651 53 V HN 0.386 nan 8.190 nan 0.000 0.449 54 K N 0.427 120.867 120.400 0.066 0.000 2.074 54 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 54 K C 2.125 178.761 176.600 0.060 0.000 1.048 54 K CA 1.588 57.913 56.287 0.064 0.000 0.926 54 K CB -0.394 32.141 32.500 0.059 0.000 0.713 54 K HN 0.468 nan 8.250 nan 0.000 0.444 55 K N 0.064 120.496 120.400 0.054 0.000 2.057 55 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 55 K C 2.164 178.803 176.600 0.064 0.000 1.050 55 K CA 1.173 57.492 56.287 0.054 0.000 0.935 55 K CB -0.107 32.416 32.500 0.038 0.000 0.715 55 K HN 0.102 nan 8.250 nan 0.000 0.439 56 A N 1.545 124.389 122.820 0.041 0.000 1.968 56 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 56 A C 1.773 179.404 177.584 0.078 0.000 1.169 56 A CA 1.213 53.272 52.037 0.038 0.000 0.638 56 A CB -0.251 18.729 19.000 -0.033 0.000 0.812 56 A HN 0.270 nan 8.150 nan 0.000 0.446 57 E N -0.748 119.485 120.200 0.055 0.000 2.204 57 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 57 E C 2.125 178.785 176.600 0.101 0.000 0.989 57 E CA 0.999 57.448 56.400 0.082 0.000 0.824 57 E CB -0.058 29.719 29.700 0.129 0.000 0.756 57 E HN 0.780 nan 8.360 nan 0.000 0.477 58 Q N -0.090 119.767 119.800 0.096 0.000 2.163 58 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 58 Q C 1.940 177.983 176.000 0.072 0.000 0.954 58 Q CA 0.716 56.564 55.803 0.074 0.000 0.851 58 Q CB -0.049 28.731 28.738 0.070 0.000 0.928 58 Q HN 0.328 nan 8.270 nan 0.000 0.459 59 Y N 0.783 121.082 120.300 -0.001 0.000 2.151 59 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 59 Y C 1.714 177.608 175.900 -0.010 0.000 1.166 59 Y CA 1.360 59.454 58.100 -0.009 0.000 1.163 59 Y CB -0.151 38.298 38.460 -0.017 0.000 0.974 59 Y HN 0.160 nan 8.280 nan 0.000 0.511 60 L N -0.054 121.149 121.223 -0.034 0.000 2.093 60 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 60 L C 2.493 179.308 176.870 -0.093 0.000 1.085 60 L CA 1.337 56.125 54.840 -0.086 0.000 0.755 60 L CB -1.311 40.761 42.059 0.021 0.000 0.904 60 L HN 0.379 nan 8.230 nan 0.000 0.435 61 L N -0.705 120.496 121.223 -0.036 0.000 2.042 61 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 61 L C 2.376 179.197 176.870 -0.083 0.000 1.076 61 L CA 1.612 56.429 54.840 -0.037 0.000 0.749 61 L CB -0.122 41.930 42.059 -0.012 0.000 0.893 61 L HN 0.405 nan 8.230 nan 0.000 0.432 62 E N -0.773 119.352 120.200 -0.125 0.000 2.216 62 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 62 E C 1.292 177.772 176.600 -0.200 0.000 0.988 62 E CA 0.942 57.258 56.400 -0.140 0.000 0.834 62 E CB 0.140 29.762 29.700 -0.130 0.000 0.772 62 E HN 0.521 nan 8.360 nan 0.000 0.479 63 N N -0.184 118.327 118.700 -0.315 0.000 2.294 63 N HA 0.045 4.784 4.740 -0.001 0.000 0.186 63 N C -0.075 175.319 175.510 -0.194 0.000 1.107 63 N CA 0.071 52.928 53.050 -0.322 0.000 0.884 63 N CB 0.701 38.802 38.487 -0.643 0.000 1.030 63 N HN 0.047 nan 8.380 nan 0.000 0.482 67 T N 0.518 115.047 114.554 -0.041 0.000 2.889 67 T HA 0.544 4.893 4.350 -0.001 0.000 0.315 67 T C -1.544 173.125 174.700 -0.052 0.000 1.291 67 T CA -0.611 61.462 62.100 -0.044 0.000 1.028 67 T CB 2.089 70.936 68.868 -0.035 0.000 1.235 67 T HN 0.120 nan 8.240 nan 0.000 0.491 68 K N 2.399 122.756 120.400 -0.072 0.000 2.699 68 K HA 0.236 4.555 4.320 -0.001 0.000 0.210 68 K C 0.536 177.051 176.600 -0.143 0.000 1.076 68 K CA -0.277 55.956 56.287 -0.090 0.000 1.109 68 K CB 0.118 32.562 32.500 -0.094 0.000 0.862 68 K HN 0.502 nan 8.250 nan 0.000 0.470 69 N N 0.543 119.176 118.700 -0.112 0.000 2.482 69 N HA -0.006 4.733 4.740 -0.001 0.000 0.260 69 N C -0.589 174.874 175.510 -0.078 0.000 1.236 69 N CA -0.362 52.607 53.050 -0.135 0.000 0.938 69 N CB 0.469 38.932 38.487 -0.039 0.000 1.128 69 N HN -0.069 nan 8.380 nan 0.000 0.448 70 Y N 1.690 121.990 120.300 -0.001 0.000 2.969 70 Y HA -0.104 4.446 4.550 -0.001 0.000 0.339 70 Y C 0.824 176.724 175.900 0.001 0.000 1.272 70 Y CA 0.353 58.454 58.100 0.001 0.000 1.577 70 Y CB 0.171 38.632 38.460 0.002 0.000 1.234 70 Y HN 0.279 nan 8.280 nan 0.000 0.590 71 L N 2.696 124.030 121.223 0.186 0.000 2.472 71 L HA 0.282 4.621 4.340 -0.001 0.000 0.260 71 L C 1.330 178.258 176.870 0.096 0.000 1.209 71 L CA -0.257 54.645 54.840 0.104 0.000 0.817 71 L CB 0.157 42.256 42.059 0.065 0.000 1.106 71 L HN 0.833 nan 8.230 nan 0.000 0.479 72 G N 0.170 109.008 108.800 0.064 0.000 2.667 72 G HA2 0.145 4.105 3.960 -0.001 0.000 0.250 72 G HA3 0.145 4.105 3.960 -0.001 0.000 0.250 72 G C 1.048 175.965 174.900 0.028 0.000 1.212 72 G CA -0.623 44.501 45.100 0.040 0.000 0.874 72 G HN 0.513 nan 8.290 nan 0.000 0.561 73 I N 0.838 121.400 120.570 -0.013 0.000 2.264 73 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 73 I C 2.170 178.285 176.117 -0.004 0.000 1.111 73 I CA 1.633 62.904 61.300 -0.048 0.000 1.382 73 I CB -0.739 37.192 38.000 -0.116 0.000 1.060 73 I HN 0.641 nan 8.210 nan 0.000 0.418 74 D N 0.089 120.510 120.400 0.034 0.000 2.339 74 D HA 0.198 4.837 4.640 -0.001 0.000 0.217 74 D C 1.188 177.574 176.300 0.144 0.000 1.050 74 D CA 0.785 54.857 54.000 0.120 0.000 0.856 74 D CB 0.162 41.104 40.800 0.236 0.000 0.922 74 D HN 0.358 nan 8.370 nan 0.000 0.518 75 G N 0.933 109.789 108.800 0.092 0.000 2.568 75 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.222 75 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.222 75 G C -0.429 174.509 174.900 0.064 0.000 1.321 75 G CA -0.370 44.761 45.100 0.052 0.000 0.893 75 G HN 0.291 nan 8.290 nan 0.000 0.569 76 I N 2.784 123.371 120.570 0.029 0.000 2.587 76 I HA 0.122 4.291 4.170 -0.001 0.000 0.284 76 I C -0.766 175.433 176.117 0.136 0.000 1.134 76 I CA -1.263 60.075 61.300 0.062 0.000 1.410 76 I CB 1.235 39.250 38.000 0.025 0.000 1.392 76 I HN 0.319 nan 8.210 nan 0.000 0.545 77 P HA -0.225 nan 4.420 nan 0.000 0.214 77 P C 1.379 178.725 177.300 0.077 0.000 1.169 77 P CA 1.213 64.365 63.100 0.087 0.000 0.908 77 P CB 0.165 31.898 31.700 0.057 0.000 0.791 78 E N -1.509 118.728 120.200 0.062 0.000 2.118 78 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 78 E C 1.881 178.489 176.600 0.014 0.000 0.992 78 E CA 0.962 57.378 56.400 0.026 0.000 0.804 78 E CB -0.794 28.915 29.700 0.015 0.000 0.741 78 E HN 0.249 nan 8.360 nan 0.000 0.458 79 F N 0.797 120.704 119.950 -0.072 0.000 2.134 79 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 79 F C 2.149 177.922 175.800 -0.045 0.000 1.097 79 F CA 1.940 59.880 58.000 -0.100 0.000 1.264 79 F CB -0.513 38.426 39.000 -0.103 0.000 1.001 79 F HN 0.002 nan 8.300 nan 0.000 0.479 80 G N 0.318 109.146 108.800 0.046 0.000 2.418 80 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 80 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 80 G C 1.784 176.629 174.900 -0.092 0.000 1.158 80 G CA 0.696 45.787 45.100 -0.014 0.000 0.771 80 G HN 0.338 nan 8.290 nan 0.000 0.545 81 R N -0.459 120.001 120.500 -0.066 0.000 2.075 81 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 81 R C 2.640 178.885 176.300 -0.091 0.000 1.126 81 R CA 1.329 57.393 56.100 -0.059 0.000 0.963 81 R CB -0.720 29.558 30.300 -0.036 0.000 0.858 81 R HN 0.380 nan 8.270 nan 0.000 0.435 82 C N -0.004 119.209 119.300 -0.145 0.000 2.435 82 C HA -0.027 4.432 4.460 -0.001 0.000 0.279 82 C C 2.688 177.567 174.990 -0.186 0.000 1.321 82 C CA 0.816 59.737 59.018 -0.161 0.000 1.752 82 C CB -0.727 26.890 27.740 -0.206 0.000 1.959 82 C HN 0.524 nan 8.230 nan 0.000 0.500 83 T N 0.787 115.175 114.554 -0.277 0.000 2.708 83 T HA -0.206 4.143 4.350 -0.001 0.000 0.266 83 T C 1.846 176.417 174.700 -0.214 0.000 1.037 83 T CA 1.469 63.420 62.100 -0.248 0.000 1.146 83 T CB -0.283 68.383 68.868 -0.337 0.000 0.865 83 T HN 0.645 nan 8.240 nan 0.000 0.435 84 Q N 0.553 120.271 119.800 -0.137 0.000 2.079 84 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 84 Q C 2.384 178.368 176.000 -0.026 0.000 0.974 84 Q CA 1.225 57.005 55.803 -0.039 0.000 0.840 84 Q CB -0.123 28.673 28.738 0.097 0.000 0.898 84 Q HN 0.621 nan 8.270 nan 0.000 0.430 85 E N 0.588 120.765 120.200 -0.038 0.000 2.106 85 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 85 E C 2.027 178.583 176.600 -0.073 0.000 0.984 85 E CA 0.586 56.971 56.400 -0.025 0.000 0.806 85 E CB 0.012 29.698 29.700 -0.024 0.000 0.750 85 E HN 0.292 nan 8.360 nan 0.000 0.458 86 L N 0.363 121.517 121.223 -0.116 0.000 2.017 86 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 86 L C 2.193 178.903 176.870 -0.267 0.000 1.073 86 L CA 0.675 55.436 54.840 -0.132 0.000 0.745 86 L CB -0.169 41.833 42.059 -0.095 0.000 0.894 86 L HN 0.217 nan 8.230 nan 0.000 0.432 87 L N -1.235 119.729 121.223 -0.432 0.000 1.988 87 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 87 L C 2.093 178.590 176.870 -0.622 0.000 1.071 87 L CA 1.948 56.359 54.840 -0.716 0.000 0.744 87 L CB -0.987 40.412 42.059 -1.099 0.000 0.893 87 L HN 0.090 nan 8.230 nan 0.000 0.433 88 F N -0.617 119.256 119.950 -0.129 0.000 2.754 88 F HA 0.489 5.016 4.527 -0.001 0.000 0.297 88 F C 1.347 177.104 175.800 -0.071 0.000 1.122 88 F CA 0.091 58.033 58.000 -0.095 0.000 1.400 88 F CB -0.642 38.312 39.000 -0.078 0.000 1.117 88 F HN 0.140 nan 8.300 nan 0.000 0.587 89 G N 0.911 109.746 108.800 0.059 0.000 2.692 89 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.686 89 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.686 89 G C 0.768 175.692 174.900 0.039 0.000 1.243 89 G CA -0.302 44.817 45.100 0.032 0.000 0.782 89 G HN 0.390 nan 8.290 nan 0.000 0.625 90 K N -0.096 120.313 120.400 0.016 0.000 2.077 90 K HA -0.084 4.235 4.320 -0.001 0.000 0.213 90 K C 1.853 178.460 176.600 0.013 0.000 1.051 90 K CA 2.514 58.807 56.287 0.011 0.000 0.929 90 K CB -0.157 32.345 32.500 0.004 0.000 0.715 90 K HN 1.533 nan 8.250 nan 0.000 0.451 91 G N 1.075 109.883 108.800 0.013 0.000 3.863 91 G HA2 0.059 4.019 3.960 -0.001 0.000 0.290 91 G HA3 0.059 4.019 3.960 -0.001 0.000 0.290 91 G C -0.394 174.508 174.900 0.003 0.000 1.018 91 G CA -0.096 45.008 45.100 0.006 0.000 0.824 91 G HN 0.392 nan 8.290 nan 0.000 0.507 92 S N 0.392 116.100 115.700 0.013 0.000 2.558 92 S HA 0.320 4.789 4.470 -0.001 0.000 0.293 92 S C 1.963 176.540 174.600 -0.038 0.000 1.292 92 S CA 0.534 58.732 58.200 -0.003 0.000 1.063 92 S CB 1.169 64.387 63.200 0.030 0.000 0.831 92 S HN 0.730 nan 8.310 nan 0.000 0.499 93 A N 5.439 128.229 122.820 -0.049 0.000 1.948 93 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 93 A C 2.231 179.758 177.584 -0.096 0.000 1.177 93 A CA 1.667 53.668 52.037 -0.060 0.000 0.636 93 A CB -0.834 18.133 19.000 -0.054 0.000 0.815 93 A HN 0.915 nan 8.150 nan 0.000 0.449 94 L N -0.870 120.254 121.223 -0.165 0.000 2.081 94 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 94 L C 2.469 179.230 176.870 -0.182 0.000 1.080 94 L CA 1.705 56.394 54.840 -0.251 0.000 0.754 94 L CB -0.877 40.843 42.059 -0.564 0.000 0.893 94 L HN 0.428 nan 8.230 nan 0.000 0.433 95 I N -0.356 120.142 120.570 -0.119 0.000 2.406 95 I HA -0.179 3.991 4.170 -0.001 0.000 0.249 95 I C 2.085 178.173 176.117 -0.049 0.000 1.122 95 I CA 0.706 61.971 61.300 -0.058 0.000 1.431 95 I CB -0.293 37.704 38.000 -0.005 0.000 1.087 95 I HN 0.284 nan 8.210 nan 0.000 0.424 96 N N 0.759 119.432 118.700 -0.045 0.000 2.331 96 N HA -0.127 4.612 4.740 -0.001 0.000 0.180 96 N C 0.962 176.450 175.510 -0.037 0.000 1.019 96 N CA 1.108 54.137 53.050 -0.034 0.000 0.881 96 N CB -0.207 38.263 38.487 -0.028 0.000 0.972 96 N HN 0.284 nan 8.380 nan 0.000 0.435 97 D N 0.487 120.857 120.400 -0.049 0.000 2.340 97 D HA 0.044 4.684 4.640 -0.001 0.000 0.220 97 D C 0.232 176.504 176.300 -0.047 0.000 1.039 97 D CA 0.182 54.155 54.000 -0.045 0.000 0.866 97 D CB 0.172 40.942 40.800 -0.050 0.000 0.913 97 D HN -0.136 nan 8.370 nan 0.000 0.523 98 K N 0.163 120.530 120.400 -0.055 0.000 3.071 98 K HA -0.223 4.096 4.320 -0.001 0.000 0.265 98 K C 0.603 177.163 176.600 -0.068 0.000 1.060 98 K CA 0.196 56.449 56.287 -0.057 0.000 0.767 98 K CB -1.313 31.163 32.500 -0.039 0.000 1.241 98 K HN 0.374 nan 8.250 nan 0.000 0.486 99 R N -0.908 119.539 120.500 -0.087 0.000 2.275 99 R HA 0.111 4.451 4.340 -0.001 0.000 0.199 99 R C 0.873 177.112 176.300 -0.102 0.000 0.989 99 R CA 0.864 56.912 56.100 -0.087 0.000 1.016 99 R CB 0.470 30.708 30.300 -0.102 0.000 0.918 99 R HN 0.253 nan 8.270 nan 0.000 0.473 100 A N 1.573 124.321 122.820 -0.120 0.000 2.337 100 A HA 0.642 4.962 4.320 -0.001 0.000 0.329 100 A C -0.598 176.886 177.584 -0.168 0.000 1.146 100 A CA -0.755 51.218 52.037 -0.107 0.000 0.800 100 A CB 1.128 20.101 19.000 -0.045 0.000 1.220 100 A HN -0.029 nan 8.150 nan 0.000 0.472 101 R N 1.141 121.476 120.500 -0.276 0.000 2.575 101 R HA 0.646 4.986 4.340 -0.001 0.000 0.293 101 R C -1.252 174.739 176.300 -0.515 0.000 0.983 101 R CA -0.442 55.297 56.100 -0.601 0.000 0.887 101 R CB 1.492 31.017 30.300 -1.292 0.000 1.184 101 R HN 0.672 nan 8.270 nan 0.000 0.445 102 T N 1.176 115.535 114.554 -0.325 0.000 2.807 102 T HA 0.670 5.019 4.350 -0.001 0.000 0.279 102 T C -0.593 174.249 174.700 0.236 0.000 0.993 102 T CA -0.570 61.525 62.100 -0.008 0.000 0.970 102 T CB 1.821 70.703 68.868 0.023 0.000 0.950 102 T HN 0.590 nan 8.240 nan 0.000 0.441 103 A N 3.153 126.204 122.820 0.385 0.000 2.288 103 A HA 0.589 4.908 4.320 -0.001 0.000 0.320 103 A C 0.090 177.853 177.584 0.298 0.000 1.217 103 A CA -0.727 51.544 52.037 0.391 0.000 0.840 103 A CB 0.780 19.968 19.000 0.312 0.000 1.179 103 A HN 0.801 nan 8.150 nan 0.000 0.504 104 Q N 1.387 121.347 119.800 0.265 0.000 2.364 104 Q HA 0.393 4.732 4.340 -0.001 0.000 0.267 104 Q C -0.567 175.498 176.000 0.108 0.000 0.999 104 Q CA 0.574 56.474 55.803 0.162 0.000 0.886 104 Q CB 0.560 29.237 28.738 -0.101 0.000 1.243 104 Q HN 0.676 nan 8.270 nan 0.000 0.415 105 T N 3.572 118.156 114.554 0.051 0.000 2.883 105 T HA 0.446 4.796 4.350 -0.001 0.000 0.301 105 T C -2.724 171.894 174.700 -0.137 0.000 1.158 105 T CA -1.547 60.572 62.100 0.032 0.000 1.007 105 T CB 1.553 70.492 68.868 0.118 0.000 1.186 105 T HN 0.480 nan 8.240 nan 0.000 0.499 106 P HA 0.354 nan 4.420 nan 0.000 0.252 106 P C 0.351 177.579 177.300 -0.120 0.000 1.694 106 P CA 0.486 63.427 63.100 -0.264 0.000 1.163 106 P CB -0.581 30.866 31.700 -0.421 0.000 1.934 107 G N 2.145 110.908 108.800 -0.062 0.000 2.795 107 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.664 107 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.664 107 G C 0.961 175.860 174.900 -0.002 0.000 1.381 107 G CA -0.513 44.576 45.100 -0.019 0.000 0.853 107 G HN 0.443 nan 8.290 nan 0.000 0.545 108 G N -1.267 107.523 108.800 -0.016 0.000 2.422 108 G HA2 0.062 4.021 3.960 -0.001 0.000 0.218 108 G HA3 0.062 4.021 3.960 -0.001 0.000 0.218 108 G C 1.860 176.778 174.900 0.030 0.000 1.146 108 G CA 2.385 47.472 45.100 -0.021 0.000 0.769 108 G HN 1.334 nan 8.290 nan 0.000 0.547 109 T N 0.965 115.559 114.554 0.065 0.000 2.788 109 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 109 T C 2.485 177.223 174.700 0.063 0.000 1.044 109 T CA 1.320 63.499 62.100 0.133 0.000 1.139 109 T CB -0.441 68.530 68.868 0.171 0.000 0.867 109 T HN 0.340 nan 8.240 nan 0.000 0.454 110 G N 0.954 109.774 108.800 0.032 0.000 2.422 110 G HA2 0.028 3.987 3.960 -0.001 0.000 0.218 110 G HA3 0.028 3.987 3.960 -0.001 0.000 0.218 110 G C 1.782 176.729 174.900 0.078 0.000 1.140 110 G CA 0.770 45.886 45.100 0.027 0.000 0.775 110 G HN 0.580 nan 8.290 nan 0.000 0.545 111 A N 0.332 123.197 122.820 0.076 0.000 1.898 111 A HA 0.139 4.458 4.320 -0.001 0.000 0.216 111 A C 2.306 179.958 177.584 0.114 0.000 1.181 111 A CA 1.160 53.260 52.037 0.106 0.000 0.620 111 A CB -0.351 18.706 19.000 0.095 0.000 0.819 111 A HN 0.290 nan 8.150 nan 0.000 0.442 112 L N -0.426 120.851 121.223 0.089 0.000 2.017 112 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 112 L C 2.504 179.366 176.870 -0.013 0.000 1.073 112 L CA 2.139 57.011 54.840 0.053 0.000 0.745 112 L CB -0.935 41.145 42.059 0.034 0.000 0.894 112 L HN 0.443 nan 8.230 nan 0.000 0.432 113 R N -0.307 120.187 120.500 -0.010 0.000 2.075 113 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 113 R C 2.226 178.578 176.300 0.087 0.000 1.126 113 R CA 1.875 57.977 56.100 0.003 0.000 0.963 113 R CB -0.843 29.466 30.300 0.016 0.000 0.858 113 R HN 0.349 nan 8.270 nan 0.000 0.435 114 V N -1.419 118.572 119.914 0.129 0.000 2.515 114 V HA 0.033 4.152 4.120 -0.001 0.000 0.250 114 V C 2.076 178.286 176.094 0.193 0.000 1.058 114 V CA 1.625 64.014 62.300 0.149 0.000 1.064 114 V CB -1.024 30.887 31.823 0.147 0.000 0.675 114 V HN 0.298 nan 8.190 nan 0.000 0.461 115 A N 0.791 123.735 122.820 0.207 0.000 1.898 115 A HA 0.123 4.443 4.320 -0.001 0.000 0.216 115 A C 2.516 180.320 177.584 0.366 0.000 1.181 115 A CA 2.186 54.401 52.037 0.297 0.000 0.620 115 A CB -1.053 18.118 19.000 0.284 0.000 0.819 115 A HN 0.969 nan 8.150 nan 0.000 0.442 116 A N 0.047 123.043 122.820 0.293 0.000 1.902 116 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 116 A C 1.759 179.468 177.584 0.209 0.000 1.181 116 A CA 1.844 54.058 52.037 0.295 0.000 0.623 116 A CB -0.502 18.619 19.000 0.203 0.000 0.818 116 A HN 0.461 nan 8.150 nan 0.000 0.443 117 D N -1.230 119.274 120.400 0.173 0.000 2.183 117 D HA -0.078 4.562 4.640 -0.001 0.000 0.203 117 D C 1.604 177.994 176.300 0.150 0.000 0.969 117 D CA 1.072 55.150 54.000 0.129 0.000 0.842 117 D CB -0.395 40.466 40.800 0.101 0.000 0.957 117 D HN 0.509 nan 8.370 nan 0.000 0.484 118 F N 1.360 121.352 119.950 0.070 0.000 2.102 118 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 118 F C 1.910 177.757 175.800 0.079 0.000 1.105 118 F CA 0.951 58.992 58.000 0.067 0.000 1.239 118 F CB -0.254 38.797 39.000 0.084 0.000 0.991 118 F HN -0.160 nan 8.300 nan 0.000 0.474 119 L N 0.985 122.176 121.223 -0.053 0.000 2.005 119 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 119 L C 2.784 179.590 176.870 -0.108 0.000 1.072 119 L CA 2.051 56.807 54.840 -0.141 0.000 0.744 119 L CB -1.825 40.307 42.059 0.121 0.000 0.895 119 L HN 0.284 nan 8.230 nan 0.000 0.433 120 A N -1.090 121.725 122.820 -0.008 0.000 1.978 120 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 120 A C 2.278 179.837 177.584 -0.042 0.000 1.170 120 A CA 1.880 53.913 52.037 -0.007 0.000 0.636 120 A CB -0.382 18.637 19.000 0.031 0.000 0.810 120 A HN 0.454 nan 8.150 nan 0.000 0.448 121 K N -0.988 119.372 120.400 -0.067 0.000 2.323 121 K HA 0.111 4.430 4.320 -0.001 0.000 0.197 121 K C 0.574 177.110 176.600 -0.106 0.000 1.043 121 K CA 0.730 56.979 56.287 -0.064 0.000 0.997 121 K CB 0.198 32.680 32.500 -0.030 0.000 0.807 121 K HN 0.389 nan 8.250 nan 0.000 0.497 122 N N 0.048 118.617 118.700 -0.218 0.000 2.170 122 N HA 0.079 4.818 4.740 -0.001 0.000 0.222 122 N C -0.567 174.812 175.510 -0.219 0.000 1.218 122 N CA 0.238 53.147 53.050 -0.234 0.000 0.889 122 N CB 1.678 39.948 38.487 -0.362 0.000 1.083 122 N HN -0.076 nan 8.380 nan 0.000 0.520 123 T N -0.674 113.769 114.554 -0.184 0.000 2.843 123 T HA 0.130 4.479 4.350 -0.001 0.000 0.302 123 T C 0.733 175.400 174.700 -0.055 0.000 1.232 123 T CA -0.456 61.571 62.100 -0.122 0.000 1.009 123 T CB 1.758 70.507 68.868 -0.198 0.000 1.254 123 T HN 0.006 nan 8.240 nan 0.000 0.504 124 S N 0.078 115.767 115.700 -0.017 0.000 2.603 124 S HA 0.123 4.592 4.470 -0.001 0.000 0.220 124 S C 0.768 175.379 174.600 0.018 0.000 0.967 124 S CA -0.311 57.892 58.200 0.005 0.000 0.920 124 S CB -0.353 62.859 63.200 0.021 0.000 0.773 124 S HN 0.466 nan 8.310 nan 0.000 0.529 125 V N 2.555 122.479 119.914 0.016 0.000 2.540 125 V HA 0.196 4.315 4.120 -0.001 0.000 0.297 125 V C 0.392 176.494 176.094 0.013 0.000 1.024 125 V CA 0.444 62.761 62.300 0.028 0.000 1.105 125 V CB 0.565 32.406 31.823 0.031 0.000 0.938 125 V HN 0.475 nan 8.190 nan 0.000 0.482 134 W N 5.821 126.955 121.300 -0.276 0.000 2.335 134 W HA 0.702 5.361 4.660 -0.001 0.000 0.307 134 W C 0.258 176.692 176.519 -0.141 0.000 1.117 134 W CA 0.049 57.297 57.345 -0.162 0.000 1.228 134 W CB 1.749 31.106 29.460 -0.171 0.000 1.240 134 W HN 0.803 nan 8.180 nan 0.000 0.468 135 V N 1.410 121.270 119.914 -0.091 0.000 3.019 135 V HA 0.763 4.882 4.120 -0.001 0.000 0.317 135 V C 0.283 176.043 176.094 -0.556 0.000 1.094 135 V CA -1.056 61.111 62.300 -0.222 0.000 1.000 135 V CB 1.307 33.033 31.823 -0.161 0.000 1.060 135 V HN 0.511 nan 8.190 nan 0.000 0.443 136 S N 2.146 117.362 115.700 -0.806 0.000 2.624 136 S HA 0.325 4.794 4.470 -0.001 0.000 0.263 136 S C -0.065 174.301 174.600 -0.390 0.000 1.287 136 S CA -0.452 57.116 58.200 -1.053 0.000 0.990 136 S CB 0.573 63.263 63.200 -0.850 0.000 0.950 136 S HN 1.138 nan 8.310 nan 0.000 0.561 137 N N 1.856 120.430 118.700 -0.211 0.000 2.442 137 N HA 0.384 5.123 4.740 -0.001 0.000 0.274 137 N C -2.951 172.624 175.510 0.108 0.000 1.002 137 N CA -1.765 51.277 53.050 -0.014 0.000 0.910 137 N CB 1.932 40.436 38.487 0.028 0.000 1.244 137 N HN 0.470 nan 8.380 nan 0.000 0.492 138 P HA 0.260 nan 4.420 nan 0.000 0.279 138 P C -0.710 176.614 177.300 0.041 0.000 1.276 138 P CA -0.304 62.845 63.100 0.081 0.000 0.801 138 P CB 1.564 33.358 31.700 0.157 0.000 1.127 139 S N -1.399 114.330 115.700 0.050 0.000 2.671 139 S HA 0.412 4.881 4.470 -0.001 0.000 0.277 139 S C -1.748 172.961 174.600 0.182 0.000 1.165 139 S CA -0.682 57.584 58.200 0.110 0.000 0.822 139 S CB 0.207 63.553 63.200 0.242 0.000 1.150 139 S HN 0.462 nan 8.310 nan 0.000 0.479 140 W N 3.793 125.119 121.300 0.043 0.000 2.443 140 W HA 0.269 4.929 4.660 -0.001 0.000 0.335 140 W C -2.301 174.158 176.519 -0.100 0.000 1.382 140 W CA -1.245 56.029 57.345 -0.119 0.000 1.305 140 W CB 0.050 29.333 29.460 -0.295 0.000 1.283 140 W HN 0.543 nan 8.180 nan 0.000 0.567 141 P HA -0.248 nan 4.420 nan 0.000 0.218 141 P C 1.181 178.177 177.300 -0.508 0.000 1.146 141 P CA 1.909 64.829 63.100 -0.301 0.000 0.813 141 P CB 0.227 31.784 31.700 -0.239 0.000 0.778 142 N N -1.879 116.146 118.700 -1.126 0.000 2.521 142 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 142 N C 1.388 176.440 175.510 -0.763 0.000 1.146 142 N CA 0.515 52.892 53.050 -1.120 0.000 0.893 142 N CB -0.548 36.883 38.487 -1.760 0.000 0.975 142 N HN 0.278 nan 8.380 nan 0.000 0.451 143 H N -0.532 118.292 119.070 -0.409 0.000 2.353 143 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 143 H C 1.952 177.294 175.328 0.022 0.000 1.090 143 H CA 1.409 57.421 56.048 -0.060 0.000 1.327 143 H CB 0.229 30.087 29.762 0.160 0.000 1.383 143 H HN 0.163 nan 8.280 nan 0.000 0.508 144 K N 0.539 121.001 120.400 0.104 0.000 2.032 144 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 144 K C 2.246 178.853 176.600 0.011 0.000 1.048 144 K CA 1.808 58.139 56.287 0.073 0.000 0.927 144 K CB 0.040 32.535 32.500 -0.008 0.000 0.712 144 K HN 0.102 nan 8.250 nan 0.000 0.441 145 S N 0.456 116.097 115.700 -0.099 0.000 2.368 145 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 145 S C 1.973 176.492 174.600 -0.134 0.000 1.030 145 S CA 1.314 59.440 58.200 -0.123 0.000 0.999 145 S CB -0.291 62.799 63.200 -0.183 0.000 0.844 145 S HN 0.440 nan 8.310 nan 0.000 0.459 146 V N -0.021 119.757 119.914 -0.228 0.000 2.548 146 V HA -0.023 4.096 4.120 -0.001 0.000 0.249 146 V C 1.731 177.665 176.094 -0.266 0.000 1.055 146 V CA 1.445 63.582 62.300 -0.271 0.000 1.065 146 V CB -0.852 30.758 31.823 -0.354 0.000 0.681 146 V HN 0.336 nan 8.190 nan 0.000 0.462 147 F N 1.651 121.604 119.950 0.004 0.000 2.206 147 F HA 0.105 4.631 4.527 -0.001 0.000 0.298 147 F C 2.328 178.117 175.800 -0.018 0.000 1.090 147 F CA 1.815 59.816 58.000 0.001 0.000 1.323 147 F CB -1.069 37.923 39.000 -0.015 0.000 1.028 147 F HN 0.221 nan 8.300 nan 0.000 0.492 148 N N -0.211 118.563 118.700 0.125 0.000 2.120 148 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 148 N C 1.922 177.447 175.510 0.025 0.000 1.024 148 N CA 1.347 54.428 53.050 0.051 0.000 0.852 148 N CB -0.188 38.305 38.487 0.010 0.000 1.003 148 N HN 0.222 nan 8.380 nan 0.000 0.424 149 S N 0.298 115.998 115.700 -0.000 0.000 2.469 149 S HA 0.004 4.473 4.470 -0.001 0.000 0.238 149 S C 1.749 176.357 174.600 0.013 0.000 0.998 149 S CA 0.771 58.967 58.200 -0.007 0.000 0.957 149 S CB -0.046 63.138 63.200 -0.028 0.000 0.764 149 S HN 0.324 nan 8.310 nan 0.000 0.514 150 A N 0.663 123.506 122.820 0.037 0.000 2.238 150 A HA 0.598 4.918 4.320 -0.001 0.000 0.210 150 A C 1.600 179.216 177.584 0.054 0.000 1.179 150 A CA 0.371 52.442 52.037 0.056 0.000 0.827 150 A CB -0.789 18.271 19.000 0.099 0.000 0.856 150 A HN 1.529 nan 8.150 nan 0.000 0.488 151 G N -1.570 107.258 108.800 0.046 0.000 2.140 151 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.211 151 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.211 151 G C -0.257 174.661 174.900 0.030 0.000 1.013 151 G CA 0.266 45.384 45.100 0.029 0.000 0.705 151 G HN 0.354 nan 8.290 nan 0.000 0.508 155 V N 3.090 122.885 119.914 -0.198 0.000 2.495 155 V HA 0.785 4.904 4.120 -0.001 0.000 0.298 155 V C -0.982 174.886 176.094 -0.377 0.000 1.031 155 V CA -0.526 61.601 62.300 -0.288 0.000 0.871 155 V CB 1.540 33.272 31.823 -0.151 0.000 0.988 155 V HN 0.589 nan 8.190 nan 0.000 0.432 156 R N 3.732 123.848 120.500 -0.640 0.000 2.787 156 R HA 0.618 4.957 4.340 -0.001 0.000 0.271 156 R C -0.782 175.199 176.300 -0.532 0.000 0.993 156 R CA -0.577 55.035 56.100 -0.812 0.000 0.993 156 R CB 2.146 31.379 30.300 -1.779 0.000 1.155 156 R HN 0.867 nan 8.270 nan 0.000 0.486 157 E N 1.879 121.918 120.200 -0.267 0.000 2.171 157 E HA 0.232 4.582 4.350 -0.001 0.000 0.271 157 E C -0.974 175.775 176.600 0.249 0.000 0.916 157 E CA -0.648 55.734 56.400 -0.031 0.000 0.774 157 E CB 1.712 31.381 29.700 -0.051 0.000 1.128 157 E HN 0.412 nan 8.360 nan 0.000 0.403 158 Y N 0.326 120.765 120.300 0.231 0.000 2.419 158 Y HA 0.715 5.264 4.550 -0.001 0.000 0.328 158 Y C -0.089 175.906 175.900 0.158 0.000 1.162 158 Y CA -1.362 56.861 58.100 0.205 0.000 1.174 158 Y CB 0.675 39.215 38.460 0.134 0.000 1.228 158 Y HN 0.439 nan 8.280 nan 0.000 0.473 159 A N 2.140 125.157 122.820 0.330 0.000 2.386 159 A HA 0.394 4.714 4.320 -0.001 0.000 0.248 159 A C -0.707 177.085 177.584 0.346 0.000 1.082 159 A CA 0.070 52.251 52.037 0.241 0.000 0.789 159 A CB -0.009 19.085 19.000 0.156 0.000 1.025 159 A HN 1.057 nan 8.150 nan 0.000 0.490 160 Y N 0.039 120.406 120.300 0.111 0.000 3.032 160 Y HA 0.213 4.763 4.550 -0.001 0.000 0.232 160 Y C -0.194 175.768 175.900 0.104 0.000 1.099 160 Y CA 0.114 58.274 58.100 0.099 0.000 1.328 160 Y CB 0.082 38.536 38.460 -0.010 0.000 1.432 160 Y HN 0.690 nan 8.280 nan 0.000 0.433 161 Y N 2.306 122.672 120.300 0.110 0.000 2.352 161 Y HA 0.458 5.007 4.550 -0.001 0.000 0.326 161 Y C -0.770 175.132 175.900 0.003 0.000 1.166 161 Y CA -1.041 57.084 58.100 0.042 0.000 1.182 161 Y CB 1.002 39.550 38.460 0.147 0.000 1.216 161 Y HN 0.073 nan 8.280 nan 0.000 0.474 162 D N 4.076 124.057 120.400 -0.699 0.000 2.454 162 D HA 0.327 4.966 4.640 -0.001 0.000 0.225 162 D C 0.432 176.098 176.300 -1.057 0.000 1.081 162 D CA 0.137 53.757 54.000 -0.634 0.000 0.864 162 D CB 1.306 41.860 40.800 -0.411 0.000 1.040 162 D HN 0.803 nan 8.370 nan 0.000 0.517 163 A N 3.920 126.295 122.820 -0.741 0.000 2.019 163 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 163 A C 1.760 179.006 177.584 -0.564 0.000 1.164 163 A CA 1.285 53.014 52.037 -0.514 0.000 0.644 163 A CB -0.088 18.836 19.000 -0.128 0.000 0.805 163 A HN 0.636 nan 8.150 nan 0.000 0.449 164 E N -0.339 119.564 120.200 -0.495 0.000 2.030 164 E HA -0.059 4.291 4.350 -0.001 0.000 0.189 164 E C 1.255 177.518 176.600 -0.562 0.000 0.974 164 E CA 0.874 57.023 56.400 -0.418 0.000 0.807 164 E CB -0.170 29.380 29.700 -0.251 0.000 0.771 164 E HN 0.492 nan 8.360 nan 0.000 0.451 165 N N 0.340 118.754 118.700 -0.476 0.000 2.412 165 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 165 N C -0.582 174.729 175.510 -0.331 0.000 1.101 165 N CA 0.418 53.263 53.050 -0.342 0.000 0.881 165 N CB 0.236 38.602 38.487 -0.203 0.000 0.969 165 N HN 0.242 nan 8.380 nan 0.000 0.459 166 H N -0.091 118.741 119.070 -0.397 0.000 2.750 166 H HA -0.114 4.442 4.556 -0.001 0.000 0.327 166 H C -0.316 174.923 175.328 -0.148 0.000 1.199 166 H CA 0.907 56.732 56.048 -0.371 0.000 1.149 166 H CB -2.089 27.270 29.762 -0.671 0.000 1.543 166 H HN 0.151 nan 8.280 nan 0.000 0.427 167 T N -0.305 114.152 114.554 -0.162 0.000 2.778 167 T HA 0.432 4.781 4.350 -0.001 0.000 0.293 167 T C 0.530 175.159 174.700 -0.119 0.000 1.144 167 T CA -0.996 61.060 62.100 -0.072 0.000 1.010 167 T CB 2.417 71.230 68.868 -0.091 0.000 1.325 167 T HN 0.190 nan 8.240 nan 0.000 0.515 168 L N 2.283 123.419 121.223 -0.145 0.000 2.325 168 L HA 0.261 4.600 4.340 -0.001 0.000 0.284 168 L C -0.453 176.321 176.870 -0.161 0.000 1.089 168 L CA -0.174 54.503 54.840 -0.273 0.000 0.836 168 L CB 0.331 42.202 42.059 -0.314 0.000 1.184 168 L HN 0.650 nan 8.230 nan 0.000 0.444 169 D N 4.297 124.608 120.400 -0.149 0.000 2.470 169 D HA -0.047 4.592 4.640 -0.001 0.000 0.226 169 D C 0.784 177.090 176.300 0.010 0.000 1.196 169 D CA 0.000 53.963 54.000 -0.061 0.000 0.979 169 D CB 0.357 41.117 40.800 -0.067 0.000 1.059 169 D HN 0.429 nan 8.370 nan 0.000 0.515 170 F N 2.240 122.111 119.950 -0.131 0.000 2.186 170 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 170 F C 1.780 177.552 175.800 -0.046 0.000 1.090 170 F CA 1.137 59.079 58.000 -0.098 0.000 1.307 170 F CB 0.317 39.260 39.000 -0.094 0.000 1.019 170 F HN 0.340 nan 8.300 nan 0.000 0.489 171 D N -0.148 120.267 120.400 0.025 0.000 2.097 171 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 171 D C 2.285 178.546 176.300 -0.065 0.000 0.984 171 D CA 1.397 55.371 54.000 -0.043 0.000 0.826 171 D CB -0.351 40.450 40.800 0.001 0.000 0.973 171 D HN 0.332 nan 8.370 nan 0.000 0.460 172 A N 1.310 124.112 122.820 -0.032 0.000 2.015 172 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 172 A C 2.170 179.750 177.584 -0.007 0.000 1.163 172 A CA 0.846 52.875 52.037 -0.013 0.000 0.646 172 A CB -0.407 18.597 19.000 0.007 0.000 0.806 172 A HN 0.257 nan 8.150 nan 0.000 0.448 173 L N -0.766 120.433 121.223 -0.040 0.000 2.095 173 L HA -0.007 4.332 4.340 -0.001 0.000 0.204 173 L C 1.926 178.711 176.870 -0.140 0.000 1.080 173 L CA 1.536 56.371 54.840 -0.009 0.000 0.759 173 L CB -0.669 41.410 42.059 0.034 0.000 0.914 173 L HN 0.214 nan 8.230 nan 0.000 0.439 174 I N 1.001 121.406 120.570 -0.275 0.000 2.163 174 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 174 I C 2.268 178.311 176.117 -0.123 0.000 1.085 174 I CA 1.302 62.457 61.300 -0.242 0.000 1.347 174 I CB -1.690 36.123 38.000 -0.313 0.000 1.044 174 I HN 0.427 nan 8.210 nan 0.000 0.408 175 N N 1.057 119.701 118.700 -0.094 0.000 2.120 175 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 175 N C 2.050 177.538 175.510 -0.037 0.000 1.024 175 N CA 1.847 54.867 53.050 -0.049 0.000 0.852 175 N CB -0.396 38.074 38.487 -0.029 0.000 1.003 175 N HN 0.451 nan 8.380 nan 0.000 0.424 176 S N 0.536 116.225 115.700 -0.018 0.000 2.402 176 S HA 0.020 4.490 4.470 -0.001 0.000 0.229 176 S C 1.943 176.460 174.600 -0.139 0.000 1.021 176 S CA 0.491 58.700 58.200 0.015 0.000 0.974 176 S CB -0.504 62.771 63.200 0.125 0.000 0.800 176 S HN 0.228 nan 8.310 nan 0.000 0.484 177 L N 1.586 122.674 121.223 -0.225 0.000 2.610 177 L HA 0.127 4.466 4.340 -0.001 0.000 0.232 177 L C 2.113 178.824 176.870 -0.264 0.000 1.149 177 L CA 0.337 54.900 54.840 -0.463 0.000 0.872 177 L CB -0.580 41.241 42.059 -0.396 0.000 0.992 177 L HN 0.468 nan 8.230 nan 0.000 0.447 178 N N -0.125 118.511 118.700 -0.107 0.000 2.396 178 N HA -0.129 4.610 4.740 -0.001 0.000 0.180 178 N C 1.142 176.625 175.510 -0.045 0.000 1.028 178 N CA 0.553 53.600 53.050 -0.005 0.000 0.893 178 N CB 0.273 38.757 38.487 -0.004 0.000 0.967 178 N HN 0.323 nan 8.380 nan 0.000 0.440 179 E N 0.910 121.031 120.200 -0.133 0.000 2.409 179 E HA -0.009 4.340 4.350 -0.001 0.000 0.198 179 E C 0.456 176.975 176.600 -0.135 0.000 1.024 179 E CA 0.068 56.432 56.400 -0.061 0.000 0.861 179 E CB -0.134 29.615 29.700 0.083 0.000 0.788 179 E HN 0.237 nan 8.360 nan 0.000 0.521 180 A N 1.494 123.981 122.820 -0.554 0.000 2.409 180 A HA 0.205 4.524 4.320 -0.001 0.000 0.267 180 A C 0.308 177.878 177.584 -0.023 0.000 1.127 180 A CA -0.258 51.379 52.037 -0.668 0.000 0.795 180 A CB 0.310 18.247 19.000 -1.771 0.000 1.061 180 A HN -0.002 nan 8.150 nan 0.000 0.502 181 Q N 0.657 120.530 119.800 0.121 0.000 2.316 181 Q HA 0.551 4.890 4.340 -0.001 0.000 0.215 181 Q C 0.389 176.566 176.000 0.295 0.000 1.020 181 Q CA 0.137 56.063 55.803 0.206 0.000 0.970 181 Q CB 0.922 29.759 28.738 0.164 0.000 1.187 181 Q HN 0.933 nan 8.270 nan 0.000 0.546 182 A N 0.122 123.075 122.820 0.221 0.000 2.409 182 A HA 0.508 4.827 4.320 -0.001 0.000 0.262 182 A C 0.794 178.485 177.584 0.180 0.000 1.113 182 A CA 0.473 52.633 52.037 0.205 0.000 0.790 182 A CB -0.473 18.593 19.000 0.110 0.000 1.046 182 A HN 0.932 nan 8.150 nan 0.000 0.496 183 G N 1.986 110.906 108.800 0.200 0.000 2.175 183 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.244 183 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.244 183 G C -0.216 174.782 174.900 0.164 0.000 0.982 183 G CA 0.224 45.420 45.100 0.159 0.000 0.641 183 G HN 0.774 nan 8.290 nan 0.000 0.527 184 D N 0.089 120.612 120.400 0.205 0.000 2.210 184 D HA 0.511 5.151 4.640 -0.001 0.000 0.249 184 D C 0.685 177.081 176.300 0.160 0.000 1.062 184 D CA 0.223 54.334 54.000 0.185 0.000 0.891 184 D CB 2.044 42.971 40.800 0.211 0.000 1.186 184 D HN 0.752 nan 8.370 nan 0.000 0.432 185 V N 0.877 120.854 119.914 0.106 0.000 2.439 185 V HA 0.537 4.657 4.120 -0.001 0.000 0.282 185 V C -0.585 175.497 176.094 -0.020 0.000 1.039 185 V CA -0.453 61.885 62.300 0.063 0.000 0.913 185 V CB 1.459 33.298 31.823 0.027 0.000 0.983 185 V HN 0.200 nan 8.190 nan 0.000 0.460 186 V N 7.146 127.004 119.914 -0.093 0.000 2.394 186 V HA 0.433 4.552 4.120 -0.001 0.000 0.282 186 V C 0.032 175.889 176.094 -0.394 0.000 1.031 186 V CA -0.475 61.640 62.300 -0.309 0.000 0.881 186 V CB 1.362 32.812 31.823 -0.622 0.000 0.982 186 V HN 0.943 nan 8.190 nan 0.000 0.451 187 L N 5.731 126.735 121.223 -0.365 0.000 2.275 187 L HA 0.602 4.941 4.340 -0.001 0.000 0.288 187 L C -1.168 175.413 176.870 -0.482 0.000 1.046 187 L CA 0.087 54.715 54.840 -0.354 0.000 0.805 187 L CB 0.557 42.453 42.059 -0.273 0.000 1.193 187 L HN 0.482 nan 8.230 nan 0.000 0.426 188 F N 3.381 123.200 119.950 -0.218 0.000 2.444 188 F HA 0.387 4.913 4.527 -0.001 0.000 0.342 188 F C 0.383 176.103 175.800 -0.134 0.000 1.121 188 F CA -0.584 57.285 58.000 -0.217 0.000 0.997 188 F CB 0.937 39.450 39.000 -0.813 0.000 1.130 188 F HN 0.391 nan 8.300 nan 0.000 0.454 189 H N 2.517 121.679 119.070 0.153 0.000 2.899 189 H HA 0.069 4.624 4.556 -0.001 0.000 0.303 189 H C 1.133 176.564 175.328 0.172 0.000 1.042 189 H CA 0.325 56.447 56.048 0.123 0.000 1.479 189 H CB 1.309 31.141 29.762 0.116 0.000 1.493 189 H HN 0.993 nan 8.280 nan 0.000 0.534 190 G N 3.170 111.939 108.800 -0.052 0.000 2.422 190 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.218 190 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.218 190 G C 0.553 175.378 174.900 -0.125 0.000 1.146 190 G CA 1.077 45.905 45.100 -0.454 0.000 0.769 190 G HN 0.765 nan 8.290 nan 0.000 0.547 191 C N -4.977 114.342 119.300 0.033 0.000 3.312 191 C HA 0.521 4.981 4.460 -0.001 0.000 0.332 191 C C 0.313 175.474 174.990 0.285 0.000 1.340 191 C CA -1.017 58.153 59.018 0.254 0.000 1.265 191 C CB 0.680 28.587 27.740 0.278 0.000 1.563 191 C HN 0.860 nan 8.230 nan 0.000 0.471 192 C N 2.435 121.883 119.300 0.246 0.000 3.690 192 C HA -0.129 4.330 4.460 -0.001 0.000 0.295 192 C C 0.588 175.657 174.990 0.133 0.000 1.283 192 C CA 1.117 60.213 59.018 0.131 0.000 2.212 192 C CB -3.259 24.480 27.740 -0.002 0.000 1.407 192 C HN 1.243 nan 8.230 nan 0.000 0.595 193 H N 1.823 120.938 119.070 0.075 0.000 3.192 193 H HA 0.019 4.574 4.556 -0.001 0.000 0.295 193 H C 0.538 175.802 175.328 -0.106 0.000 0.943 193 H CA 1.320 57.313 56.048 -0.093 0.000 1.416 193 H CB 0.468 30.121 29.762 -0.181 0.000 1.434 193 H HN 0.721 nan 8.280 nan 0.000 0.565 194 N N 7.115 125.587 118.700 -0.379 0.000 2.422 194 N HA 0.148 4.888 4.740 -0.001 0.000 0.266 194 N C -2.076 173.179 175.510 -0.425 0.000 1.007 194 N CA -2.210 50.697 53.050 -0.238 0.000 0.941 194 N CB 1.434 39.875 38.487 -0.077 0.000 1.115 194 N HN 0.375 nan 8.380 nan 0.000 0.492 195 P HA 0.140 nan 4.420 nan 0.000 0.275 195 P C 0.667 177.709 177.300 -0.430 0.000 1.310 195 P CA 0.212 63.075 63.100 -0.395 0.000 0.904 195 P CB 0.685 32.139 31.700 -0.410 0.000 1.381 196 T N -0.352 114.019 114.554 -0.306 0.000 2.896 196 T HA 0.126 4.475 4.350 -0.001 0.000 0.263 196 T C 1.557 176.247 174.700 -0.015 0.000 1.050 196 T CA 1.786 63.709 62.100 -0.295 0.000 1.140 196 T CB -0.904 67.856 68.868 -0.181 0.000 0.877 196 T HN 0.263 nan 8.240 nan 0.000 0.457 197 G N 1.153 110.008 108.800 0.092 0.000 2.166 197 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 197 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 197 G C 0.190 175.185 174.900 0.157 0.000 0.986 197 G CA 0.249 45.419 45.100 0.117 0.000 0.683 197 G HN 0.575 nan 8.290 nan 0.000 0.527 198 I N 1.414 122.090 120.570 0.178 0.000 2.315 198 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 198 I C -0.653 175.587 176.117 0.204 0.000 1.006 198 I CA -0.662 60.737 61.300 0.166 0.000 1.265 198 I CB 1.184 39.276 38.000 0.154 0.000 1.387 198 I HN -0.070 nan 8.210 nan 0.000 0.475 199 D N 7.567 128.060 120.400 0.156 0.000 2.340 199 D HA 0.445 5.085 4.640 -0.001 0.000 0.240 199 D C -2.375 173.919 176.300 -0.011 0.000 1.001 199 D CA -1.444 52.656 54.000 0.167 0.000 0.888 199 D CB 1.506 42.454 40.800 0.246 0.000 1.310 199 D HN 0.152 nan 8.370 nan 0.000 0.474 200 P HA 0.117 nan 4.420 nan 0.000 0.269 200 P C 0.061 177.174 177.300 -0.311 0.000 1.215 200 P CA -0.262 62.550 63.100 -0.479 0.000 0.780 200 P CB 0.325 31.378 31.700 -1.078 0.000 0.898 201 T N -0.399 114.002 114.554 -0.254 0.000 2.788 201 T HA 0.089 4.438 4.350 -0.001 0.000 0.287 201 T C 1.035 175.765 174.700 0.050 0.000 1.007 201 T CA -0.585 61.473 62.100 -0.069 0.000 1.005 201 T CB 0.245 69.052 68.868 -0.102 0.000 1.012 201 T HN 0.179 nan 8.240 nan 0.000 0.530 202 L N 0.373 121.708 121.223 0.187 0.000 2.141 202 L HA 0.056 4.396 4.340 -0.001 0.000 0.209 202 L C 2.502 179.489 176.870 0.195 0.000 1.094 202 L CA 1.663 56.683 54.840 0.299 0.000 0.763 202 L CB -1.088 41.098 42.059 0.212 0.000 0.908 202 L HN 0.836 nan 8.230 nan 0.000 0.437 203 E N -0.945 119.296 120.200 0.069 0.000 2.072 203 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 203 E C 2.092 178.689 176.600 -0.005 0.000 0.985 203 E CA 1.329 57.745 56.400 0.027 0.000 0.801 203 E CB -0.091 29.595 29.700 -0.023 0.000 0.750 203 E HN 0.669 nan 8.360 nan 0.000 0.452 204 Q N -0.475 119.238 119.800 -0.145 0.000 2.167 204 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 204 Q C 1.796 177.846 176.000 0.084 0.000 0.970 204 Q CA 1.106 56.755 55.803 -0.257 0.000 0.855 204 Q CB -0.127 28.165 28.738 -0.742 0.000 0.911 204 Q HN 0.406 nan 8.270 nan 0.000 0.438 205 W N 1.338 122.723 121.300 0.141 0.000 2.355 205 W HA -0.197 4.463 4.660 -0.001 0.000 0.309 205 W C 2.348 178.991 176.519 0.206 0.000 1.206 205 W CA 0.779 58.273 57.345 0.247 0.000 1.284 205 W CB 0.044 29.650 29.460 0.243 0.000 1.145 205 W HN 0.202 nan 8.180 nan 0.000 0.502 206 Q N -0.677 119.342 119.800 0.366 0.000 2.181 206 Q HA -0.181 4.158 4.340 -0.001 0.000 0.205 206 Q C 1.988 178.056 176.000 0.113 0.000 0.980 206 Q CA 2.128 58.039 55.803 0.180 0.000 0.862 206 Q CB -0.431 28.386 28.738 0.132 0.000 0.905 206 Q HN 0.229 nan 8.270 nan 0.000 0.429 207 T N 0.982 115.638 114.554 0.169 0.000 2.701 207 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 207 T C 1.792 176.580 174.700 0.148 0.000 1.040 207 T CA 0.819 63.020 62.100 0.170 0.000 1.147 207 T CB -0.199 68.857 68.868 0.314 0.000 0.865 207 T HN 0.192 nan 8.240 nan 0.000 0.426 208 L N 0.737 122.114 121.223 0.256 0.000 2.131 208 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 208 L C 2.976 179.841 176.870 -0.008 0.000 1.092 208 L CA 1.084 56.082 54.840 0.264 0.000 0.759 208 L CB -0.626 41.715 42.059 0.470 0.000 0.903 208 L HN 0.266 nan 8.230 nan 0.000 0.435 209 A N -0.473 122.147 122.820 -0.333 0.000 1.898 209 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 209 A C 2.205 179.609 177.584 -0.300 0.000 1.181 209 A CA 1.629 53.203 52.037 -0.772 0.000 0.620 209 A CB -0.431 18.183 19.000 -0.644 0.000 0.819 209 A HN 0.374 nan 8.150 nan 0.000 0.442 210 Q N -0.368 119.329 119.800 -0.171 0.000 2.079 210 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 210 Q C 1.843 177.742 176.000 -0.168 0.000 0.974 210 Q CA 1.805 57.522 55.803 -0.144 0.000 0.840 210 Q CB -0.633 28.056 28.738 -0.080 0.000 0.898 210 Q HN 0.479 nan 8.270 nan 0.000 0.430 211 L N 0.054 121.195 121.223 -0.136 0.000 2.083 211 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 211 L C 2.300 178.940 176.870 -0.384 0.000 1.083 211 L CA 2.179 56.904 54.840 -0.191 0.000 0.752 211 L CB -1.067 40.940 42.059 -0.087 0.000 0.899 211 L HN 0.287 nan 8.230 nan 0.000 0.433 212 S N -1.537 113.993 115.700 -0.282 0.000 2.382 212 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 212 S C 1.936 176.376 174.600 -0.266 0.000 1.027 212 S CA 1.341 59.340 58.200 -0.335 0.000 0.991 212 S CB -0.294 63.087 63.200 0.301 0.000 0.823 212 S HN 0.329 nan 8.310 nan 0.000 0.469 213 V N 2.633 122.380 119.914 -0.278 0.000 2.343 213 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 213 V C 2.453 178.388 176.094 -0.265 0.000 1.051 213 V CA 2.183 64.278 62.300 -0.342 0.000 1.036 213 V CB -0.796 30.802 31.823 -0.376 0.000 0.654 213 V HN 0.756 nan 8.190 nan 0.000 0.451 214 E N -0.322 119.709 120.200 -0.281 0.000 2.299 214 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 214 E C 1.811 178.242 176.600 -0.281 0.000 0.998 214 E CA 0.512 56.769 56.400 -0.239 0.000 0.851 214 E CB -0.117 29.465 29.700 -0.197 0.000 0.795 214 E HN 0.314 nan 8.360 nan 0.000 0.492 215 K N 0.260 120.372 120.400 -0.479 0.000 2.379 215 K HA 0.159 4.478 4.320 -0.001 0.000 0.194 215 K C 0.903 177.251 176.600 -0.420 0.000 1.031 215 K CA 0.735 56.660 56.287 -0.603 0.000 1.037 215 K CB 0.547 32.299 32.500 -1.246 0.000 0.824 215 K HN 0.315 nan 8.250 nan 0.000 0.516 216 G N 0.766 109.393 108.800 -0.289 0.000 2.182 216 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 216 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 216 G C -0.318 174.714 174.900 0.220 0.000 1.042 216 G CA -0.038 45.050 45.100 -0.019 0.000 0.775 216 G HN 0.269 nan 8.290 nan 0.000 0.501 217 W N -1.372 120.002 121.300 0.124 0.000 2.150 217 W HA 0.565 5.224 4.660 -0.001 0.000 0.341 217 W C 0.633 177.279 176.519 0.211 0.000 1.276 217 W CA -1.403 56.029 57.345 0.143 0.000 1.238 217 W CB 0.543 30.105 29.460 0.170 0.000 1.128 217 W HN 0.235 nan 8.180 nan 0.000 0.581 218 L N 4.948 126.426 121.223 0.426 0.000 2.262 218 L HA 0.436 4.775 4.340 -0.001 0.000 0.288 218 L C -2.417 174.657 176.870 0.340 0.000 1.035 218 L CA -2.653 52.394 54.840 0.345 0.000 0.820 218 L CB 0.335 42.548 42.059 0.257 0.000 1.204 218 L HN 0.040 nan 8.230 nan 0.000 0.424 219 P HA 0.151 nan 4.420 nan 0.000 0.271 219 P C -1.298 176.177 177.300 0.292 0.000 1.226 219 P CA -0.193 63.136 63.100 0.382 0.000 0.765 219 P CB 0.741 32.694 31.700 0.422 0.000 0.835 220 L N 5.713 127.047 121.223 0.184 0.000 2.342 220 L HA 0.535 4.874 4.340 -0.001 0.000 0.276 220 L C -1.594 175.344 176.870 0.114 0.000 0.997 220 L CA -0.909 54.043 54.840 0.187 0.000 0.838 220 L CB -0.027 42.111 42.059 0.132 0.000 1.224 220 L HN 0.104 nan 8.230 nan 0.000 0.416 221 F N 3.290 123.317 119.950 0.127 0.000 2.404 221 F HA 0.393 4.919 4.527 -0.001 0.000 0.345 221 F C 0.429 176.277 175.800 0.080 0.000 1.110 221 F CA -0.123 57.927 58.000 0.083 0.000 1.130 221 F CB 1.260 40.275 39.000 0.025 0.000 1.129 221 F HN 0.487 nan 8.300 nan 0.000 0.500 222 D N 3.527 124.013 120.400 0.144 0.000 2.381 222 D HA 0.210 4.849 4.640 -0.001 0.000 0.235 222 D C -1.403 174.942 176.300 0.073 0.000 1.068 222 D CA -0.285 53.773 54.000 0.096 0.000 0.832 222 D CB 0.469 41.266 40.800 -0.005 0.000 1.101 222 D HN 0.210 nan 8.370 nan 0.000 0.515 223 F N 3.088 123.052 119.950 0.023 0.000 2.366 223 F HA 0.467 4.994 4.527 -0.001 0.000 0.357 223 F C 0.860 176.573 175.800 -0.145 0.000 1.107 223 F CA -0.697 57.296 58.000 -0.012 0.000 1.208 223 F CB 1.146 40.118 39.000 -0.046 0.000 1.464 223 F HN 0.542 nan 8.300 nan 0.000 0.501 224 A N 1.986 124.760 122.820 -0.075 0.000 2.220 224 A HA 0.100 4.419 4.320 -0.001 0.000 0.211 224 A C 0.105 177.299 177.584 -0.650 0.000 1.176 224 A CA 0.583 52.358 52.037 -0.437 0.000 0.834 224 A CB -0.280 18.231 19.000 -0.815 0.000 0.868 224 A HN 0.526 nan 8.150 nan 0.000 0.488 225 Y N -0.039 120.339 120.300 0.129 0.000 2.672 225 Y HA 0.312 4.862 4.550 -0.001 0.000 0.272 225 Y C 0.468 176.582 175.900 0.357 0.000 1.055 225 Y CA -0.866 57.290 58.100 0.093 0.000 1.151 225 Y CB -0.119 38.271 38.460 -0.117 0.000 1.190 225 Y HN 0.348 nan 8.280 nan 0.000 0.574 226 Q N 1.044 121.092 119.800 0.413 0.000 2.262 226 Q HA 0.377 4.716 4.340 -0.001 0.000 0.272 226 Q C 1.015 177.211 176.000 0.327 0.000 1.076 226 Q CA 1.262 57.281 55.803 0.359 0.000 0.905 226 Q CB 0.220 28.971 28.738 0.021 0.000 1.182 226 Q HN 0.830 nan 8.270 nan 0.000 0.390 227 G N 3.412 112.378 108.800 0.276 0.000 2.192 227 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.193 227 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.193 227 G C -0.003 174.905 174.900 0.013 0.000 0.999 227 G CA -0.132 45.020 45.100 0.086 0.000 0.659 227 G HN 0.647 nan 8.290 nan 0.000 0.503 228 F N 1.628 121.631 119.950 0.088 0.000 2.695 228 F HA 0.679 5.206 4.527 -0.001 0.000 0.303 228 F C 1.353 177.177 175.800 0.040 0.000 1.091 228 F CA 0.449 58.481 58.000 0.053 0.000 1.300 228 F CB 1.062 40.111 39.000 0.081 0.000 1.071 228 F HN 0.400 nan 8.300 nan 0.000 0.578 229 A N -0.149 122.798 122.820 0.213 0.000 2.332 229 A HA 0.684 5.003 4.320 -0.001 0.000 0.300 229 A C 0.740 178.389 177.584 0.108 0.000 1.153 229 A CA -0.494 51.636 52.037 0.154 0.000 0.764 229 A CB 0.838 19.949 19.000 0.185 0.000 1.174 229 A HN 0.373 nan 8.150 nan 0.000 0.467 230 R N 1.056 121.594 120.500 0.064 0.000 1.206 230 R HA -0.296 4.044 4.340 -0.001 0.000 0.020 230 R C 0.893 177.198 176.300 0.009 0.000 0.960 230 R CA 2.155 58.280 56.100 0.041 0.000 1.963 230 R CB -1.518 28.823 30.300 0.069 0.000 0.163 230 R HN 2.208 nan 8.270 nan 0.000 0.724 234 E N 0.599 120.791 120.200 -0.013 0.000 2.086 234 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 234 E C 1.525 178.138 176.600 0.021 0.000 0.975 234 E CA 1.131 57.526 56.400 -0.009 0.000 0.813 234 E CB 0.341 30.035 29.700 -0.009 0.000 0.768 234 E HN 0.442 nan 8.360 nan 0.000 0.457 235 E N 1.196 121.417 120.200 0.036 0.000 2.160 235 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 235 E C 1.451 178.115 176.600 0.107 0.000 0.991 235 E CA 1.187 57.626 56.400 0.065 0.000 0.810 235 E CB -0.079 29.659 29.700 0.063 0.000 0.742 235 E HN 0.158 nan 8.360 nan 0.000 0.466 236 D N -0.587 119.892 120.400 0.132 0.000 2.317 236 D HA -0.001 4.638 4.640 -0.001 0.000 0.211 236 D C 1.129 177.613 176.300 0.308 0.000 0.966 236 D CA 1.001 55.141 54.000 0.233 0.000 0.876 236 D CB 0.049 41.023 40.800 0.291 0.000 0.927 236 D HN 0.207 nan 8.370 nan 0.000 0.519 237 A N 0.230 123.153 122.820 0.171 0.000 2.308 237 A HA 0.033 4.353 4.320 -0.001 0.000 0.217 237 A C 1.805 179.376 177.584 -0.021 0.000 1.216 237 A CA -0.079 52.036 52.037 0.130 0.000 0.864 237 A CB -0.171 18.764 19.000 -0.109 0.000 0.902 237 A HN 0.081 nan 8.150 nan 0.000 0.499 238 E N 0.558 120.753 120.200 -0.009 0.000 2.097 238 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 238 E C 1.940 178.459 176.600 -0.135 0.000 1.000 238 E CA 1.522 57.908 56.400 -0.024 0.000 0.804 238 E CB -0.297 29.434 29.700 0.053 0.000 0.740 238 E HN 0.523 nan 8.360 nan 0.000 0.454 239 G N 1.773 110.318 108.800 -0.425 0.000 2.402 239 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 239 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 239 G C 1.603 176.048 174.900 -0.759 0.000 1.162 239 G CA 0.429 44.880 45.100 -1.081 0.000 0.777 239 G HN 0.285 nan 8.290 nan 0.000 0.539 240 L N -0.089 120.675 121.223 -0.765 0.000 2.046 240 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 240 L C 3.034 179.711 176.870 -0.323 0.000 1.077 240 L CA 1.459 55.744 54.840 -0.926 0.000 0.747 240 L CB -0.234 41.481 42.059 -0.574 0.000 0.896 240 L HN 0.182 nan 8.230 nan 0.000 0.432 241 R N -0.632 119.784 120.500 -0.139 0.000 2.148 241 R HA -0.060 4.279 4.340 -0.001 0.000 0.223 241 R C 2.285 178.625 176.300 0.066 0.000 1.088 241 R CA 1.117 57.231 56.100 0.023 0.000 0.985 241 R CB -0.274 30.040 30.300 0.023 0.000 0.880 241 R HN 0.468 nan 8.270 nan 0.000 0.451 242 A N 0.176 123.043 122.820 0.079 0.000 1.873 242 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 242 A C 1.718 179.414 177.584 0.187 0.000 1.186 242 A CA 1.063 53.180 52.037 0.133 0.000 0.616 242 A CB -0.526 18.582 19.000 0.180 0.000 0.823 242 A HN 0.190 nan 8.150 nan 0.000 0.442 243 F N 0.372 120.352 119.950 0.051 0.000 2.102 243 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 243 F C 2.819 178.724 175.800 0.175 0.000 1.105 243 F CA 0.959 59.052 58.000 0.155 0.000 1.239 243 F CB -0.786 38.247 39.000 0.056 0.000 0.991 243 F HN 0.248 nan 8.300 nan 0.000 0.474 244 A N -0.224 122.748 122.820 0.254 0.000 2.019 244 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 244 A C 2.370 180.006 177.584 0.087 0.000 1.164 244 A CA 1.556 53.681 52.037 0.147 0.000 0.644 244 A CB -1.185 17.881 19.000 0.111 0.000 0.805 244 A HN 0.311 nan 8.150 nan 0.000 0.449 245 A N -0.095 122.780 122.820 0.092 0.000 1.969 245 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 245 A C 2.086 179.689 177.584 0.032 0.000 1.169 245 A CA 1.640 53.703 52.037 0.044 0.000 0.635 245 A CB -0.431 18.592 19.000 0.039 0.000 0.810 245 A HN 0.624 nan 8.150 nan 0.000 0.445 246 M N -1.819 117.817 119.600 0.060 0.000 2.308 246 M HA 0.283 4.762 4.480 -0.001 0.000 0.269 246 M C -0.065 176.175 176.300 -0.100 0.000 1.040 246 M CA -0.030 55.251 55.300 -0.031 0.000 1.024 246 M CB 0.165 32.706 32.600 -0.099 0.000 1.465 246 M HN 0.174 nan 8.290 nan 0.000 0.517 247 H N 1.477 120.567 119.070 0.034 0.000 2.463 247 H HA 0.348 4.903 4.556 -0.001 0.000 0.332 247 H C 0.287 175.644 175.328 0.049 0.000 1.127 247 H CA -0.430 55.659 56.048 0.069 0.000 1.238 247 H CB 2.006 31.866 29.762 0.164 0.000 1.478 247 H HN -0.008 nan 8.280 nan 0.000 0.499 248 K N 1.722 122.209 120.400 0.145 0.000 2.031 248 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 248 K C 0.117 176.795 176.600 0.130 0.000 1.049 248 K CA 1.151 57.497 56.287 0.097 0.000 0.939 248 K CB 0.343 32.886 32.500 0.072 0.000 0.717 248 K HN 0.691 nan 8.250 nan 0.000 0.438 249 E N 0.207 120.528 120.200 0.203 0.000 2.317 249 E HA 0.557 4.906 4.350 -0.001 0.000 0.270 249 E C -0.769 175.979 176.600 0.247 0.000 0.885 249 E CA -0.666 55.853 56.400 0.199 0.000 0.760 249 E CB 2.195 32.014 29.700 0.198 0.000 1.227 249 E HN 0.033 nan 8.360 nan 0.000 0.434 250 L N -1.550 119.806 121.223 0.222 0.000 2.869 250 L HA 0.646 4.985 4.340 -0.001 0.000 0.265 250 L C -1.691 175.325 176.870 0.244 0.000 1.011 250 L CA -1.007 53.983 54.840 0.250 0.000 0.913 250 L CB 1.265 43.478 42.059 0.256 0.000 1.490 250 L HN 0.506 nan 8.230 nan 0.000 0.410 251 I N 1.205 121.936 120.570 0.269 0.000 2.545 251 I HA 0.692 4.862 4.170 -0.001 0.000 0.292 251 I C -1.006 175.274 176.117 0.272 0.000 1.040 251 I CA -1.121 60.326 61.300 0.245 0.000 1.068 251 I CB 2.334 40.479 38.000 0.241 0.000 1.251 251 I HN 0.373 nan 8.210 nan 0.000 0.424 252 V N 4.351 124.400 119.914 0.224 0.000 2.487 252 V HA 0.673 4.792 4.120 -0.001 0.000 0.298 252 V C 0.028 176.216 176.094 0.157 0.000 1.028 252 V CA -0.646 61.780 62.300 0.211 0.000 0.860 252 V CB 1.577 33.463 31.823 0.105 0.000 0.991 252 V HN 0.810 nan 8.190 nan 0.000 0.427 253 A N 3.932 126.855 122.820 0.172 0.000 2.258 253 A HA 0.854 5.173 4.320 -0.001 0.000 0.316 253 A C 0.215 177.848 177.584 0.082 0.000 1.279 253 A CA -0.337 51.774 52.037 0.124 0.000 0.876 253 A CB 0.739 19.825 19.000 0.144 0.000 1.170 253 A HN 1.016 nan 8.150 nan 0.000 0.520 254 S N 1.251 116.948 115.700 -0.006 0.000 2.634 254 S HA 0.862 5.331 4.470 -0.001 0.000 0.296 254 S C -0.246 174.243 174.600 -0.186 0.000 1.104 254 S CA -0.643 57.489 58.200 -0.112 0.000 0.920 254 S CB 1.790 64.823 63.200 -0.279 0.000 1.111 254 S HN 1.094 nan 8.310 nan 0.000 0.493 255 S N -0.468 115.071 115.700 -0.269 0.000 2.548 255 S HA 0.633 5.103 4.470 -0.001 0.000 0.286 255 S C -1.511 172.896 174.600 -0.322 0.000 1.098 255 S CA -0.561 57.506 58.200 -0.221 0.000 0.930 255 S CB 0.821 63.934 63.200 -0.144 0.000 1.070 255 S HN 0.685 nan 8.310 nan 0.000 0.480 256 Y N 1.917 122.225 120.300 0.012 0.000 2.584 256 Y HA 0.313 4.863 4.550 -0.001 0.000 0.254 256 Y C 2.120 178.006 175.900 -0.023 0.000 1.177 256 Y CA -0.222 57.909 58.100 0.052 0.000 1.216 256 Y CB 0.178 38.592 38.460 -0.077 0.000 1.172 256 Y HN 0.579 nan 8.280 nan 0.000 0.529 257 S N -0.448 115.243 115.700 -0.016 0.000 2.356 257 S HA -0.203 4.266 4.470 -0.001 0.000 0.223 257 S C 1.307 175.524 174.600 -0.638 0.000 1.032 257 S CA 2.029 60.052 58.200 -0.296 0.000 1.005 257 S CB -0.176 62.864 63.200 -0.267 0.000 0.867 257 S HN 0.611 nan 8.310 nan 0.000 0.449 258 H N 1.472 120.476 119.070 -0.110 0.000 2.388 258 H HA 0.114 4.669 4.556 -0.001 0.000 0.304 258 H C 2.022 177.535 175.328 0.308 0.000 1.049 258 H CA 1.219 57.275 56.048 0.013 0.000 1.371 258 H CB -0.192 29.538 29.762 -0.053 0.000 1.436 258 H HN 0.428 nan 8.280 nan 0.000 0.544 259 N N 0.085 119.124 118.700 0.564 0.000 2.494 259 N HA -0.083 4.657 4.740 -0.001 0.000 0.182 259 N C 0.549 176.270 175.510 0.352 0.000 1.076 259 N CA 0.835 54.218 53.050 0.554 0.000 0.908 259 N CB -0.317 38.503 38.487 0.555 0.000 0.967 259 N HN 0.287 nan 8.380 nan 0.000 0.449 260 F N -0.488 119.596 119.950 0.222 0.000 2.682 260 F HA 0.409 4.935 4.527 -0.001 0.000 0.308 260 F C 1.527 177.301 175.800 -0.044 0.000 1.093 260 F CA -0.040 58.015 58.000 0.091 0.000 1.244 260 F CB 0.441 39.395 39.000 -0.077 0.000 1.052 260 F HN 0.147 nan 8.300 nan 0.000 0.573 261 G N 1.225 109.986 108.800 -0.065 0.000 2.249 261 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.273 261 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.273 261 G C 0.408 175.163 174.900 -0.242 0.000 1.036 261 G CA 0.207 45.150 45.100 -0.261 0.000 0.824 261 G HN 0.243 nan 8.290 nan 0.000 0.504 262 L N -0.083 120.961 121.223 -0.298 0.000 2.928 262 L HA 0.448 4.787 4.340 -0.001 0.000 0.246 262 L C 1.970 178.780 176.870 -0.101 0.000 1.239 262 L CA -0.992 53.779 54.840 -0.115 0.000 1.035 262 L CB -0.960 41.056 42.059 -0.072 0.000 1.360 262 L HN 0.353 nan 8.230 nan 0.000 0.529 263 Y N 0.397 120.694 120.300 -0.006 0.000 1.997 263 Y HA -0.386 4.164 4.550 -0.001 0.000 0.265 263 Y C 2.185 178.072 175.900 -0.021 0.000 1.193 263 Y CA 2.164 60.236 58.100 -0.046 0.000 1.106 263 Y CB -0.900 37.535 38.460 -0.042 0.000 0.940 263 Y HN 0.554 nan 8.280 nan 0.000 0.494 264 N N -0.291 118.517 118.700 0.179 0.000 2.449 264 N HA -0.073 4.666 4.740 -0.001 0.000 0.191 264 N C 0.681 176.220 175.510 0.048 0.000 1.161 264 N CA 0.705 53.810 53.050 0.092 0.000 0.863 264 N CB -0.279 38.255 38.487 0.079 0.000 0.980 264 N HN 0.401 nan 8.380 nan 0.000 0.458 265 E N 0.733 120.956 120.200 0.038 0.000 2.472 265 E HA 0.085 4.434 4.350 -0.001 0.000 0.196 265 E C -0.287 176.297 176.600 -0.026 0.000 1.033 265 E CA -0.100 56.310 56.400 0.016 0.000 0.886 265 E CB 0.199 29.921 29.700 0.036 0.000 0.944 265 E HN 0.220 nan 8.360 nan 0.000 0.492 266 R N 0.010 120.495 120.500 -0.024 0.000 2.717 266 R HA -0.111 4.228 4.340 -0.001 0.000 0.298 266 R C -0.913 175.342 176.300 -0.074 0.000 0.971 266 R CA 0.225 56.297 56.100 -0.047 0.000 0.773 266 R CB -2.606 27.651 30.300 -0.071 0.000 2.073 266 R HN -0.096 nan 8.270 nan 0.000 0.494 267 V N 0.913 120.806 119.914 -0.036 0.000 2.409 267 V HA 0.853 4.972 4.120 -0.001 0.000 0.290 267 V C 0.915 177.098 176.094 0.148 0.000 1.017 267 V CA 0.018 62.314 62.300 -0.006 0.000 0.841 267 V CB 2.091 33.904 31.823 -0.017 0.000 1.003 267 V HN 0.790 nan 8.190 nan 0.000 0.426 268 G N 2.770 111.671 108.800 0.169 0.000 2.663 268 G HA2 0.944 4.903 3.960 -0.001 0.000 0.299 268 G HA3 0.944 4.903 3.960 -0.001 0.000 0.299 268 G C -1.431 173.626 174.900 0.261 0.000 1.372 268 G CA -0.091 45.111 45.100 0.169 0.000 0.781 268 G HN 1.172 nan 8.290 nan 0.000 0.491 269 A N -1.779 121.136 122.820 0.158 0.000 2.606 269 A HA 0.679 4.998 4.320 -0.001 0.000 0.293 269 A C -1.329 176.330 177.584 0.126 0.000 1.082 269 A CA -0.287 51.878 52.037 0.213 0.000 0.685 269 A CB 1.455 20.604 19.000 0.248 0.000 1.284 269 A HN 1.880 nan 8.150 nan 0.000 0.408 270 C N 1.545 120.939 119.300 0.157 0.000 2.322 270 C HA 0.793 5.252 4.460 -0.001 0.000 0.324 270 C C -0.131 174.942 174.990 0.138 0.000 1.249 270 C CA 0.024 59.126 59.018 0.140 0.000 1.453 270 C CB -0.202 27.628 27.740 0.150 0.000 2.145 270 C HN 0.813 nan 8.230 nan 0.000 0.466 271 T N 6.926 121.544 114.554 0.106 0.000 2.771 271 T HA 0.420 4.769 4.350 -0.001 0.000 0.281 271 T C -0.441 174.324 174.700 0.109 0.000 0.982 271 T CA -0.221 61.934 62.100 0.093 0.000 0.978 271 T CB 1.004 69.927 68.868 0.092 0.000 0.930 271 T HN 0.601 nan 8.240 nan 0.000 0.447 272 L N 4.414 125.667 121.223 0.050 0.000 2.265 272 L HA 0.629 4.968 4.340 -0.001 0.000 0.289 272 L C -0.013 176.881 176.870 0.039 0.000 1.033 272 L CA -0.814 54.050 54.840 0.040 0.000 0.814 272 L CB 1.141 43.193 42.059 -0.012 0.000 1.203 272 L HN 0.463 nan 8.230 nan 0.000 0.423 273 V N 2.544 122.505 119.914 0.079 0.000 2.667 273 V HA 0.979 5.099 4.120 -0.001 0.000 0.308 273 V C -0.316 175.814 176.094 0.060 0.000 1.048 273 V CA -0.186 62.128 62.300 0.024 0.000 0.928 273 V CB 1.708 33.507 31.823 -0.040 0.000 1.004 273 V HN 0.817 nan 8.190 nan 0.000 0.444 274 A N 3.772 126.614 122.820 0.036 0.000 2.475 274 A HA 0.954 5.274 4.320 -0.001 0.000 0.281 274 A C 1.135 178.740 177.584 0.036 0.000 1.263 274 A CA -0.277 51.798 52.037 0.064 0.000 0.776 274 A CB 1.047 20.092 19.000 0.074 0.000 1.347 274 A HN 2.069 nan 8.150 nan 0.000 0.443 275 A N -0.655 122.191 122.820 0.044 0.000 2.019 275 A HA 0.273 4.593 4.320 -0.001 0.000 0.219 275 A C 0.554 178.142 177.584 0.007 0.000 1.164 275 A CA 2.327 54.379 52.037 0.025 0.000 0.644 275 A CB -0.726 18.292 19.000 0.030 0.000 0.805 275 A HN 1.085 nan 8.150 nan 0.000 0.449 276 D N -4.362 116.043 120.400 0.009 0.000 2.692 276 D HA 0.307 4.947 4.640 -0.001 0.000 0.303 276 D C 0.642 176.942 176.300 -0.000 0.000 1.278 276 D CA 0.161 54.161 54.000 -0.001 0.000 0.852 276 D CB 0.130 40.934 40.800 0.006 0.000 1.375 276 D HN -0.004 nan 8.370 nan 0.000 0.453 277 S N -0.265 115.431 115.700 -0.006 0.000 2.368 277 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 277 S C 1.534 176.142 174.600 0.013 0.000 1.029 277 S CA 1.522 59.718 58.200 -0.006 0.000 0.988 277 S CB -0.763 62.430 63.200 -0.011 0.000 0.838 277 S HN 0.708 nan 8.310 nan 0.000 0.462 278 E N 1.550 121.763 120.200 0.020 0.000 2.204 278 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 278 E C 1.721 178.349 176.600 0.047 0.000 0.989 278 E CA 1.636 58.056 56.400 0.032 0.000 0.824 278 E CB -1.185 28.532 29.700 0.028 0.000 0.756 278 E HN 0.478 nan 8.360 nan 0.000 0.477 279 T N 0.076 114.659 114.554 0.048 0.000 2.812 279 T HA -0.065 4.284 4.350 -0.001 0.000 0.264 279 T C 1.837 176.588 174.700 0.085 0.000 1.042 279 T CA 1.101 63.242 62.100 0.067 0.000 1.140 279 T CB -0.293 68.613 68.868 0.064 0.000 0.870 279 T HN 0.119 nan 8.240 nan 0.000 0.445 280 V N 1.585 121.536 119.914 0.062 0.000 2.809 280 V HA -0.108 4.012 4.120 -0.001 0.000 0.256 280 V C 1.688 177.835 176.094 0.089 0.000 1.080 280 V CA 1.681 64.018 62.300 0.061 0.000 1.102 280 V CB -0.431 31.389 31.823 -0.004 0.000 0.705 280 V HN 0.355 nan 8.190 nan 0.000 0.475 281 D N -0.319 120.130 120.400 0.083 0.000 2.123 281 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 281 D C 2.296 178.686 176.300 0.151 0.000 0.976 281 D CA 1.099 55.170 54.000 0.119 0.000 0.831 281 D CB -0.192 40.655 40.800 0.078 0.000 0.974 281 D HN 0.329 nan 8.370 nan 0.000 0.469 282 R N 0.309 120.882 120.500 0.122 0.000 2.075 282 R HA -0.016 4.324 4.340 -0.001 0.000 0.232 282 R C 1.951 178.349 176.300 0.163 0.000 1.126 282 R CA 1.310 57.482 56.100 0.121 0.000 0.963 282 R CB -0.082 30.276 30.300 0.097 0.000 0.858 282 R HN 0.135 nan 8.270 nan 0.000 0.435 283 A N -0.059 122.883 122.820 0.203 0.000 1.968 283 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 283 A C 1.859 179.601 177.584 0.264 0.000 1.169 283 A CA 0.736 52.951 52.037 0.297 0.000 0.638 283 A CB -0.584 18.606 19.000 0.317 0.000 0.812 283 A HN 0.455 nan 8.150 nan 0.000 0.446 284 F N 1.960 121.923 119.950 0.021 0.000 2.293 284 F HA -0.140 4.387 4.527 -0.001 0.000 0.300 284 F C 2.701 178.504 175.800 0.006 0.000 1.086 284 F CA 1.332 59.309 58.000 -0.037 0.000 1.375 284 F CB -0.285 38.701 39.000 -0.022 0.000 1.045 284 F HN 0.338 nan 8.300 nan 0.000 0.516 285 S N -0.749 114.990 115.700 0.065 0.000 2.399 285 S HA -0.202 4.267 4.470 -0.001 0.000 0.231 285 S C 1.818 176.397 174.600 -0.035 0.000 1.022 285 S CA 0.955 59.140 58.200 -0.025 0.000 0.983 285 S CB -0.547 62.676 63.200 0.039 0.000 0.803 285 S HN 0.461 nan 8.310 nan 0.000 0.480 286 Q N 0.304 120.145 119.800 0.069 0.000 2.245 286 Q HA 0.166 4.505 4.340 -0.001 0.000 0.201 286 Q C 2.050 178.139 176.000 0.148 0.000 0.955 286 Q CA 0.897 56.782 55.803 0.136 0.000 0.870 286 Q CB -0.334 28.561 28.738 0.261 0.000 0.945 286 Q HN 0.720 nan 8.270 nan 0.000 0.461 287 M N 0.500 120.110 119.600 0.016 0.000 2.200 287 M HA -0.135 4.344 4.480 -0.001 0.000 0.265 287 M C 1.715 177.876 176.300 -0.232 0.000 1.066 287 M CA 1.435 56.654 55.300 -0.134 0.000 1.127 287 M CB 0.171 32.537 32.600 -0.390 0.000 1.379 287 M HN -0.050 nan 8.290 nan 0.000 0.420 288 K N 0.139 120.310 120.400 -0.381 0.000 2.062 288 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 288 K C 2.017 178.498 176.600 -0.198 0.000 1.051 288 K CA 1.220 57.302 56.287 -0.343 0.000 0.941 288 K CB -0.299 31.971 32.500 -0.384 0.000 0.719 288 K HN 0.412 nan 8.250 nan 0.000 0.440 289 A N 1.804 124.546 122.820 -0.130 0.000 1.948 289 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 289 A C 2.375 179.912 177.584 -0.079 0.000 1.177 289 A CA 2.076 54.063 52.037 -0.084 0.000 0.636 289 A CB -0.665 18.314 19.000 -0.035 0.000 0.815 289 A HN 0.357 nan 8.150 nan 0.000 0.449 290 A N -0.389 122.401 122.820 -0.051 0.000 1.930 290 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 290 A C 2.105 179.618 177.584 -0.118 0.000 1.175 290 A CA 1.393 53.409 52.037 -0.035 0.000 0.627 290 A CB -0.522 18.508 19.000 0.049 0.000 0.815 290 A HN 0.503 nan 8.150 nan 0.000 0.443 291 I N -1.033 119.419 120.570 -0.197 0.000 2.202 291 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 291 I C 2.632 178.458 176.117 -0.485 0.000 1.091 291 I CA 1.697 62.749 61.300 -0.413 0.000 1.368 291 I CB -0.233 37.546 38.000 -0.368 0.000 1.058 291 I HN 0.321 nan 8.210 nan 0.000 0.410 292 R N 1.418 121.737 120.500 -0.302 0.000 2.127 292 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 292 R C 1.919 178.110 176.300 -0.182 0.000 1.134 292 R CA 1.693 57.654 56.100 -0.232 0.000 0.975 292 R CB -0.229 29.971 30.300 -0.166 0.000 0.865 292 R HN 0.382 nan 8.270 nan 0.000 0.447 293 A N -1.109 121.619 122.820 -0.153 0.000 2.275 293 A HA 0.081 4.401 4.320 -0.001 0.000 0.212 293 A C 1.456 178.986 177.584 -0.091 0.000 1.201 293 A CA 0.501 52.480 52.037 -0.098 0.000 0.843 293 A CB -0.427 18.534 19.000 -0.064 0.000 0.873 293 A HN 0.587 nan 8.150 nan 0.000 0.492 294 N N -1.399 117.207 118.700 -0.157 0.000 2.652 294 N HA 0.050 4.789 4.740 -0.001 0.000 0.226 294 N C 1.033 176.507 175.510 -0.061 0.000 1.023 294 N CA 0.824 53.820 53.050 -0.090 0.000 1.126 294 N CB 0.147 38.593 38.487 -0.069 0.000 1.476 294 N HN 0.417 nan 8.380 nan 0.000 0.537 295 Y N -1.234 119.060 120.300 -0.010 0.000 2.641 295 Y HA 0.587 5.136 4.550 -0.001 0.000 0.248 295 Y C 1.004 176.897 175.900 -0.012 0.000 1.170 295 Y CA -0.174 57.922 58.100 -0.006 0.000 1.201 295 Y CB 0.022 38.482 38.460 -0.000 0.000 1.232 295 Y HN 0.103 nan 8.280 nan 0.000 0.537 296 S N 0.971 116.505 115.700 -0.276 0.000 1.577 296 S HA -0.334 4.135 4.470 -0.001 0.000 0.240 296 S C 0.000 174.495 174.600 -0.175 0.000 0.755 296 S CA 2.148 60.228 58.200 -0.200 0.000 1.398 296 S CB -1.690 61.447 63.200 -0.105 0.000 1.552 296 S HN 1.005 nan 8.310 nan 0.000 0.510 297 N N 1.223 119.942 118.700 0.032 0.000 2.708 297 N HA 0.711 5.451 4.740 -0.001 0.000 0.257 297 N C -3.337 172.366 175.510 0.322 0.000 1.373 297 N CA -1.259 51.862 53.050 0.118 0.000 0.843 297 N CB 1.503 40.024 38.487 0.058 0.000 1.503 297 N HN 0.320 nan 8.380 nan 0.000 0.504 298 P HA 0.413 nan 4.420 nan 0.000 0.285 298 P C -2.694 174.614 177.300 0.013 0.000 1.269 298 P CA -1.414 61.765 63.100 0.133 0.000 0.844 298 P CB 0.460 32.208 31.700 0.079 0.000 1.094 299 P HA 0.053 nan 4.420 nan 0.000 0.267 299 P C 0.386 177.635 177.300 -0.085 0.000 1.209 299 P CA 0.157 63.220 63.100 -0.062 0.000 0.763 299 P CB 0.504 32.154 31.700 -0.084 0.000 0.816 300 A N 3.138 125.928 122.820 -0.049 0.000 1.935 300 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 300 A C 2.122 179.663 177.584 -0.073 0.000 1.178 300 A CA 1.210 53.204 52.037 -0.072 0.000 0.640 300 A CB -1.363 17.616 19.000 -0.035 0.000 0.825 300 A HN 0.629 nan 8.150 nan 0.000 0.447 301 H N 0.020 119.025 119.070 -0.110 0.000 2.290 301 H HA -0.080 4.476 4.556 -0.001 0.000 0.298 301 H C 2.218 177.468 175.328 -0.130 0.000 1.087 301 H CA 2.301 58.289 56.048 -0.100 0.000 1.291 301 H CB -0.534 29.183 29.762 -0.075 0.000 1.369 301 H HN 0.341 nan 8.280 nan 0.000 0.492 302 G N -0.316 108.390 108.800 -0.157 0.000 2.446 302 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 302 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 302 G C 1.872 176.563 174.900 -0.348 0.000 1.168 302 G CA 1.065 46.025 45.100 -0.234 0.000 0.771 302 G HN 0.615 nan 8.290 nan 0.000 0.551 303 A N 0.378 122.962 122.820 -0.394 0.000 2.015 303 A HA 0.126 4.446 4.320 -0.001 0.000 0.219 303 A C 2.657 180.030 177.584 -0.353 0.000 1.163 303 A CA 2.019 53.717 52.037 -0.566 0.000 0.646 303 A CB -0.354 18.075 19.000 -0.952 0.000 0.806 303 A HN 0.304 nan 8.150 nan 0.000 0.448 304 S N -0.424 115.102 115.700 -0.290 0.000 2.368 304 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 304 S C 1.886 176.352 174.600 -0.223 0.000 1.029 304 S CA 1.316 59.396 58.200 -0.201 0.000 0.988 304 S CB -0.383 62.716 63.200 -0.168 0.000 0.838 304 S HN 0.351 nan 8.310 nan 0.000 0.462 305 V N 1.617 121.337 119.914 -0.324 0.000 2.332 305 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 305 V C 2.301 178.177 176.094 -0.363 0.000 1.055 305 V CA 1.510 63.625 62.300 -0.308 0.000 1.038 305 V CB -0.701 30.915 31.823 -0.346 0.000 0.651 305 V HN 0.336 nan 8.190 nan 0.000 0.450 306 V N 0.146 119.742 119.914 -0.531 0.000 2.358 306 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 306 V C 2.666 178.462 176.094 -0.498 0.000 1.047 306 V CA 1.963 63.751 62.300 -0.854 0.000 1.035 306 V CB -1.078 30.081 31.823 -1.106 0.000 0.658 306 V HN 0.562 nan 8.190 nan 0.000 0.452 307 A N -0.424 122.251 122.820 -0.241 0.000 1.930 307 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 307 A C 2.384 179.879 177.584 -0.149 0.000 1.175 307 A CA 2.364 54.316 52.037 -0.142 0.000 0.627 307 A CB -0.830 18.158 19.000 -0.020 0.000 0.815 307 A HN 0.506 nan 8.150 nan 0.000 0.443 308 T N 0.345 114.805 114.554 -0.156 0.000 2.701 308 T HA -0.077 4.272 4.350 -0.001 0.000 0.263 308 T C 1.821 176.421 174.700 -0.166 0.000 1.040 308 T CA 1.502 63.504 62.100 -0.163 0.000 1.147 308 T CB -0.395 68.385 68.868 -0.146 0.000 0.865 308 T HN 0.418 nan 8.240 nan 0.000 0.426 309 I N 0.870 121.350 120.570 -0.150 0.000 2.163 309 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 309 I C 2.290 178.357 176.117 -0.083 0.000 1.085 309 I CA 1.320 62.565 61.300 -0.092 0.000 1.347 309 I CB -0.395 37.580 38.000 -0.041 0.000 1.044 309 I HN 0.190 nan 8.210 nan 0.000 0.408 310 L N -0.314 120.825 121.223 -0.140 0.000 2.201 310 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 310 L C 2.486 179.313 176.870 -0.072 0.000 1.105 310 L CA 0.948 55.724 54.840 -0.107 0.000 0.775 310 L CB -0.393 41.554 42.059 -0.186 0.000 0.913 310 L HN 0.203 nan 8.230 nan 0.000 0.440 311 S N -0.865 114.780 115.700 -0.092 0.000 2.446 311 S HA -0.029 4.440 4.470 -0.001 0.000 0.225 311 S C 0.932 175.491 174.600 -0.068 0.000 1.016 311 S CA 0.252 58.406 58.200 -0.077 0.000 0.943 311 S CB -0.145 63.002 63.200 -0.088 0.000 0.786 311 S HN 0.386 nan 8.310 nan 0.000 0.508 312 N N 1.354 120.007 118.700 -0.078 0.000 2.408 312 N HA 0.094 4.834 4.740 -0.001 0.000 0.280 312 N C -0.537 174.953 175.510 -0.035 0.000 1.002 312 N CA -0.151 52.855 53.050 -0.073 0.000 0.907 312 N CB 1.281 39.696 38.487 -0.119 0.000 1.161 312 N HN -0.047 nan 8.380 nan 0.000 0.488 313 D N 2.957 123.343 120.400 -0.025 0.000 2.219 313 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 313 D C 1.456 177.754 176.300 -0.002 0.000 0.970 313 D CA 0.792 54.788 54.000 -0.006 0.000 0.851 313 D CB 0.188 40.983 40.800 -0.010 0.000 0.943 313 D HN 0.684 nan 8.370 nan 0.000 0.488 314 A N 0.958 123.770 122.820 -0.013 0.000 1.854 314 A HA -0.066 4.254 4.320 -0.001 0.000 0.214 314 A C 2.372 179.959 177.584 0.005 0.000 1.192 314 A CA 0.635 52.667 52.037 -0.009 0.000 0.611 314 A CB -0.730 18.260 19.000 -0.017 0.000 0.832 314 A HN 0.146 nan 8.150 nan 0.000 0.442 315 L N -1.012 120.211 121.223 0.000 0.000 2.093 315 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 315 L C 2.771 179.695 176.870 0.090 0.000 1.085 315 L CA 1.532 56.388 54.840 0.025 0.000 0.755 315 L CB -0.383 41.670 42.059 -0.010 0.000 0.904 315 L HN 0.459 nan 8.230 nan 0.000 0.435 316 R N 0.164 120.721 120.500 0.094 0.000 2.189 316 R HA -0.108 4.231 4.340 -0.001 0.000 0.223 316 R C 2.121 178.520 176.300 0.165 0.000 1.092 316 R CA 1.038 57.258 56.100 0.200 0.000 0.989 316 R CB 0.001 30.386 30.300 0.142 0.000 0.876 316 R HN 0.328 nan 8.270 nan 0.000 0.457 317 A N 0.705 123.563 122.820 0.064 0.000 1.903 317 A HA 0.007 4.327 4.320 -0.001 0.000 0.213 317 A C 2.006 179.575 177.584 -0.025 0.000 1.185 317 A CA 0.621 52.659 52.037 0.001 0.000 0.628 317 A CB -0.205 18.790 19.000 -0.009 0.000 0.830 317 A HN 0.276 nan 8.150 nan 0.000 0.446 318 I N -1.955 118.621 120.570 0.010 0.000 2.226 318 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 318 I C 2.422 178.531 176.117 -0.013 0.000 1.100 318 I CA 1.575 62.873 61.300 -0.003 0.000 1.374 318 I CB -0.329 37.685 38.000 0.023 0.000 1.057 318 I HN 0.731 nan 8.210 nan 0.000 0.413 319 W N 2.356 123.580 121.300 -0.127 0.000 2.355 319 W HA -0.205 4.454 4.660 -0.001 0.000 0.309 319 W C 2.326 178.703 176.519 -0.236 0.000 1.206 319 W CA 1.538 58.758 57.345 -0.209 0.000 1.284 319 W CB -0.418 28.886 29.460 -0.260 0.000 1.145 319 W HN 0.061 nan 8.180 nan 0.000 0.502 320 E N -0.288 119.531 120.200 -0.636 0.000 2.118 320 E HA -0.335 4.015 4.350 -0.001 0.000 0.195 320 E C 2.013 178.287 176.600 -0.542 0.000 0.992 320 E CA 1.687 57.608 56.400 -0.799 0.000 0.804 320 E CB -0.276 29.158 29.700 -0.444 0.000 0.741 320 E HN 0.270 nan 8.360 nan 0.000 0.458 321 Q N 1.103 120.698 119.800 -0.341 0.000 2.083 321 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 321 Q C 1.575 177.411 176.000 -0.273 0.000 0.969 321 Q CA 1.492 57.145 55.803 -0.250 0.000 0.838 321 Q CB 0.087 28.733 28.738 -0.154 0.000 0.900 321 Q HN 0.273 nan 8.270 nan 0.000 0.436 322 E N -0.345 119.684 120.200 -0.286 0.000 2.110 322 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 322 E C 1.816 178.187 176.600 -0.382 0.000 0.988 322 E CA 1.014 57.260 56.400 -0.257 0.000 0.804 322 E CB -0.147 29.453 29.700 -0.167 0.000 0.745 322 E HN 0.269 nan 8.360 nan 0.000 0.458 323 L N 0.977 121.851 121.223 -0.582 0.000 2.109 323 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 323 L C 2.207 178.749 176.870 -0.545 0.000 1.086 323 L CA 1.755 56.200 54.840 -0.659 0.000 0.760 323 L CB -0.551 40.978 42.059 -0.884 0.000 0.910 323 L HN -0.011 nan 8.230 nan 0.000 0.437 324 T N -0.423 113.868 114.554 -0.439 0.000 2.720 324 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 324 T C 1.427 175.980 174.700 -0.245 0.000 1.037 324 T CA 1.667 63.581 62.100 -0.311 0.000 1.144 324 T CB -0.337 68.383 68.868 -0.246 0.000 0.864 324 T HN 0.388 nan 8.240 nan 0.000 0.444 325 D N 0.704 120.969 120.400 -0.224 0.000 2.224 325 D HA 0.047 4.686 4.640 -0.001 0.000 0.205 325 D C 2.058 178.273 176.300 -0.142 0.000 0.965 325 D CA 0.732 54.645 54.000 -0.145 0.000 0.852 325 D CB -0.204 40.533 40.800 -0.105 0.000 0.947 325 D HN 0.409 nan 8.370 nan 0.000 0.494 326 M N 0.023 119.448 119.600 -0.290 0.000 2.099 326 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 326 M C 2.374 178.555 176.300 -0.198 0.000 1.067 326 M CA 1.024 56.098 55.300 -0.376 0.000 1.124 326 M CB -0.144 31.981 32.600 -0.792 0.000 1.353 326 M HN -0.123 nan 8.290 nan 0.000 0.410 327 R N 0.567 120.871 120.500 -0.326 0.000 2.096 327 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 327 R C 1.978 178.238 176.300 -0.066 0.000 1.127 327 R CA 1.683 57.665 56.100 -0.196 0.000 0.968 327 R CB -0.062 30.082 30.300 -0.260 0.000 0.861 327 R HN 0.471 nan 8.270 nan 0.000 0.440 328 Q N -0.596 119.159 119.800 -0.075 0.000 2.245 328 Q HA -0.107 4.232 4.340 -0.001 0.000 0.201 328 Q C 2.081 178.087 176.000 0.010 0.000 0.955 328 Q CA 0.919 56.704 55.803 -0.030 0.000 0.870 328 Q CB 0.040 28.751 28.738 -0.044 0.000 0.945 328 Q HN 0.289 nan 8.270 nan 0.000 0.461 329 R N 0.821 121.347 120.500 0.045 0.000 2.075 329 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 329 R C 1.966 178.318 176.300 0.085 0.000 1.126 329 R CA 1.053 57.206 56.100 0.089 0.000 0.963 329 R CB -0.075 30.339 30.300 0.190 0.000 0.858 329 R HN 0.199 nan 8.270 nan 0.000 0.435 330 I N 0.875 121.513 120.570 0.114 0.000 2.252 330 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 330 I C 2.418 178.561 176.117 0.042 0.000 1.102 330 I CA 1.412 62.762 61.300 0.083 0.000 1.385 330 I CB -0.255 37.821 38.000 0.127 0.000 1.064 330 I HN 0.290 nan 8.210 nan 0.000 0.414 331 Q N 0.307 120.131 119.800 0.040 0.000 2.096 331 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 331 Q C 2.384 178.400 176.000 0.027 0.000 0.982 331 Q CA 1.364 57.185 55.803 0.031 0.000 0.850 331 Q CB -0.216 28.536 28.738 0.023 0.000 0.901 331 Q HN 0.481 nan 8.270 nan 0.000 0.422 332 R N -0.225 120.289 120.500 0.024 0.000 2.081 332 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 332 R C 2.177 178.492 176.300 0.024 0.000 1.131 332 R CA 1.143 57.255 56.100 0.021 0.000 0.960 332 R CB -0.105 30.206 30.300 0.017 0.000 0.856 332 R HN 0.262 nan 8.270 nan 0.000 0.436 333 M N 0.181 119.792 119.600 0.018 0.000 2.175 333 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 333 M C 1.999 178.323 176.300 0.040 0.000 1.063 333 M CA 1.431 56.738 55.300 0.011 0.000 1.119 333 M CB -0.783 31.799 32.600 -0.031 0.000 1.377 333 M HN 0.068 nan 8.290 nan 0.000 0.415 334 R N -0.279 120.244 120.500 0.038 0.000 2.083 334 R HA -0.219 4.120 4.340 -0.001 0.000 0.237 334 R C 2.296 178.649 176.300 0.090 0.000 1.137 334 R CA 1.649 57.792 56.100 0.072 0.000 0.951 334 R CB -0.386 29.944 30.300 0.050 0.000 0.851 334 R HN 0.307 nan 8.270 nan 0.000 0.434 335 Q N 0.960 120.793 119.800 0.055 0.000 2.016 335 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 335 Q C 1.885 177.907 176.000 0.037 0.000 0.978 335 Q CA 1.438 57.263 55.803 0.037 0.000 0.833 335 Q CB -0.375 28.379 28.738 0.025 0.000 0.895 335 Q HN 0.231 nan 8.270 nan 0.000 0.427 336 L N -0.075 121.177 121.223 0.048 0.000 2.201 336 L HA -0.024 4.316 4.340 -0.001 0.000 0.212 336 L C 1.948 178.864 176.870 0.076 0.000 1.105 336 L CA 1.451 56.317 54.840 0.044 0.000 0.775 336 L CB -0.719 41.363 42.059 0.039 0.000 0.913 336 L HN 0.358 nan 8.230 nan 0.000 0.440 337 F N -0.270 119.635 119.950 -0.074 0.000 2.128 337 F HA -0.122 4.404 4.527 -0.001 0.000 0.295 337 F C 2.328 178.044 175.800 -0.141 0.000 1.100 337 F CA 1.841 59.772 58.000 -0.114 0.000 1.260 337 F CB -0.689 38.236 39.000 -0.124 0.000 1.009 337 F HN 0.035 nan 8.300 nan 0.000 0.476 338 V N -0.834 118.979 119.914 -0.169 0.000 2.667 338 V HA -0.139 3.981 4.120 -0.001 0.000 0.252 338 V C 2.009 177.998 176.094 -0.174 0.000 1.065 338 V CA 2.013 64.152 62.300 -0.269 0.000 1.083 338 V CB -0.928 30.820 31.823 -0.125 0.000 0.692 338 V HN 0.283 nan 8.190 nan 0.000 0.468 339 N N 1.305 119.947 118.700 -0.096 0.000 2.171 339 N HA -0.082 4.657 4.740 -0.001 0.000 0.184 339 N C 1.908 177.372 175.510 -0.078 0.000 1.021 339 N CA 2.153 55.164 53.050 -0.064 0.000 0.854 339 N CB -0.781 37.688 38.487 -0.030 0.000 0.994 339 N HN 0.586 nan 8.380 nan 0.000 0.426 340 T N 1.671 116.172 114.554 -0.088 0.000 2.867 340 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 340 T C 1.855 176.471 174.700 -0.141 0.000 1.057 340 T CA 0.336 62.386 62.100 -0.083 0.000 1.136 340 T CB -0.123 68.718 68.868 -0.044 0.000 0.874 340 T HN 0.003 nan 8.240 nan 0.000 0.466 341 L N 1.371 122.432 121.223 -0.270 0.000 2.017 341 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 341 L C 2.628 179.406 176.870 -0.154 0.000 1.073 341 L CA 1.640 56.282 54.840 -0.331 0.000 0.745 341 L CB -1.139 40.528 42.059 -0.653 0.000 0.894 341 L HN 0.191 nan 8.230 nan 0.000 0.432 342 Q N -0.083 119.652 119.800 -0.108 0.000 2.014 342 Q HA -0.258 4.081 4.340 -0.001 0.000 0.207 342 Q C 2.008 177.989 176.000 -0.032 0.000 0.993 342 Q CA 2.251 58.029 55.803 -0.043 0.000 0.850 342 Q CB -0.245 28.474 28.738 -0.032 0.000 0.916 342 Q HN 0.785 nan 8.270 nan 0.000 0.417 343 E N -0.280 119.897 120.200 -0.038 0.000 2.347 343 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 343 E C 1.738 178.324 176.600 -0.024 0.000 1.008 343 E CA 0.612 56.997 56.400 -0.025 0.000 0.852 343 E CB -0.005 29.682 29.700 -0.021 0.000 0.783 343 E HN -0.038 nan 8.360 nan 0.000 0.505 344 K N 0.533 120.910 120.400 -0.038 0.000 2.426 344 K HA 0.029 4.348 4.320 -0.001 0.000 0.193 344 K C 0.664 177.253 176.600 -0.019 0.000 1.028 344 K CA 0.802 57.071 56.287 -0.029 0.000 1.047 344 K CB 0.416 32.890 32.500 -0.043 0.000 0.821 344 K HN 0.378 nan 8.250 nan 0.000 0.513 345 G N 0.606 109.397 108.800 -0.016 0.000 2.181 345 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.152 345 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.152 345 G C -0.056 174.855 174.900 0.018 0.000 1.026 345 G CA 0.004 45.106 45.100 0.002 0.000 0.699 345 G HN 0.425 nan 8.290 nan 0.000 0.497 346 A N 0.267 123.100 122.820 0.021 0.000 2.450 346 A HA 0.595 4.914 4.320 -0.001 0.000 0.255 346 A C 1.187 178.831 177.584 0.100 0.000 1.096 346 A CA 0.557 52.644 52.037 0.084 0.000 0.778 346 A CB 0.024 19.103 19.000 0.133 0.000 1.031 346 A HN 1.089 nan 8.150 nan 0.000 0.494 347 N N 1.776 120.538 118.700 0.104 0.000 2.398 347 N HA 0.006 4.746 4.740 -0.001 0.000 0.188 347 N C 0.243 175.784 175.510 0.051 0.000 1.122 347 N CA -0.292 52.798 53.050 0.067 0.000 0.866 347 N CB 0.311 38.828 38.487 0.051 0.000 0.970 347 N HN 0.507 nan 8.380 nan 0.000 0.462 348 R N 0.916 121.457 120.500 0.069 0.000 2.758 348 R HA 0.198 4.537 4.340 -0.001 0.000 0.265 348 R C -1.202 175.022 176.300 -0.128 0.000 1.016 348 R CA -0.680 55.352 56.100 -0.114 0.000 1.040 348 R CB 0.921 30.971 30.300 -0.417 0.000 1.152 348 R HN 0.122 nan 8.270 nan 0.000 0.503 349 D N 0.408 120.694 120.400 -0.189 0.000 2.313 349 D HA 0.157 4.796 4.640 -0.001 0.000 0.239 349 D C -0.435 175.730 176.300 -0.225 0.000 1.142 349 D CA -0.221 53.723 54.000 -0.093 0.000 0.847 349 D CB 0.289 41.086 40.800 -0.006 0.000 1.082 349 D HN 0.344 nan 8.370 nan 0.000 0.480 350 F N 2.038 121.912 119.950 -0.126 0.000 2.647 350 F HA 0.155 4.681 4.527 -0.001 0.000 0.300 350 F C 2.214 177.714 175.800 -0.500 0.000 1.106 350 F CA -0.346 57.402 58.000 -0.420 0.000 1.313 350 F CB 0.215 38.936 39.000 -0.464 0.000 1.007 350 F HN 0.324 nan 8.300 nan 0.000 0.536 351 S N 0.823 116.483 115.700 -0.067 0.000 2.413 351 S HA -0.291 4.178 4.470 -0.001 0.000 0.237 351 S C 1.964 176.558 174.600 -0.010 0.000 1.044 351 S CA 2.102 60.292 58.200 -0.016 0.000 1.024 351 S CB -0.699 62.539 63.200 0.062 0.000 0.829 351 S HN 0.658 nan 8.310 nan 0.000 0.475 352 F N 1.011 121.002 119.950 0.068 0.000 2.333 352 F HA -0.000 4.526 4.527 -0.001 0.000 0.300 352 F C 1.705 177.574 175.800 0.114 0.000 1.083 352 F CA 0.308 58.358 58.000 0.083 0.000 1.395 352 F CB -0.740 38.301 39.000 0.067 0.000 1.056 352 F HN 0.091 nan 8.300 nan 0.000 0.529 353 I N 1.581 121.966 120.570 -0.308 0.000 2.264 353 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 353 I C 2.476 178.623 176.117 0.050 0.000 1.111 353 I CA 1.456 62.713 61.300 -0.073 0.000 1.382 353 I CB -1.013 36.932 38.000 -0.091 0.000 1.060 353 I HN 0.311 nan 8.210 nan 0.000 0.418 354 I N 0.444 121.034 120.570 0.033 0.000 2.493 354 I HA -0.248 3.922 4.170 -0.001 0.000 0.254 354 I C 2.291 178.454 176.117 0.077 0.000 1.160 354 I CA 1.066 62.398 61.300 0.053 0.000 1.445 354 I CB -0.345 37.677 38.000 0.037 0.000 1.086 354 I HN 0.191 nan 8.210 nan 0.000 0.433 355 K N 0.575 121.040 120.400 0.108 0.000 2.305 355 K HA 0.032 4.352 4.320 -0.001 0.000 0.199 355 K C 0.719 177.396 176.600 0.128 0.000 1.047 355 K CA 0.402 56.760 56.287 0.117 0.000 0.976 355 K CB 0.043 32.628 32.500 0.141 0.000 0.765 355 K HN 0.449 nan 8.250 nan 0.000 0.474 356 Q N 0.763 120.653 119.800 0.151 0.000 2.318 356 Q HA 0.178 4.517 4.340 -0.001 0.000 0.222 356 Q C -0.677 175.389 176.000 0.109 0.000 1.003 356 Q CA -0.122 55.770 55.803 0.150 0.000 0.936 356 Q CB 0.896 29.753 28.738 0.198 0.000 1.204 356 Q HN 0.118 nan 8.270 nan 0.000 0.524 357 N N -0.825 117.934 118.700 0.099 0.000 2.238 357 N HA 0.607 5.346 4.740 -0.001 0.000 0.302 357 N C -0.545 174.980 175.510 0.025 0.000 1.072 357 N CA -0.126 52.973 53.050 0.082 0.000 0.792 357 N CB 1.976 40.534 38.487 0.118 0.000 1.425 357 N HN 0.772 nan 8.380 nan 0.000 0.478 358 G N 0.597 109.409 108.800 0.020 0.000 2.584 358 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.229 358 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.229 358 G C 0.558 175.333 174.900 -0.209 0.000 1.320 358 G CA -0.098 44.957 45.100 -0.074 0.000 0.891 358 G HN 0.505 nan 8.290 nan 0.000 0.573 359 M N -0.424 118.862 119.600 -0.524 0.000 2.319 359 M HA 0.234 4.714 4.480 -0.001 0.000 0.265 359 M C 0.363 176.238 176.300 -0.709 0.000 1.068 359 M CA 1.172 56.057 55.300 -0.692 0.000 1.118 359 M CB -0.005 31.937 32.600 -1.096 0.000 1.395 359 M HN 0.236 nan 8.290 nan 0.000 0.435 360 F N -0.521 119.315 119.950 -0.190 0.000 2.450 360 F HA 0.488 5.014 4.527 -0.001 0.000 0.332 360 F C 0.189 175.945 175.800 -0.075 0.000 1.093 360 F CA -1.009 56.909 58.000 -0.136 0.000 1.003 360 F CB 1.432 40.320 39.000 -0.187 0.000 1.151 360 F HN -0.286 nan 8.300 nan 0.000 0.474 361 S N 1.465 117.276 115.700 0.185 0.000 2.556 361 S HA 0.573 5.042 4.470 -0.001 0.000 0.271 361 S C -1.495 173.272 174.600 0.279 0.000 1.135 361 S CA -0.618 57.693 58.200 0.185 0.000 0.858 361 S CB 1.206 64.551 63.200 0.241 0.000 1.114 361 S HN 0.239 nan 8.310 nan 0.000 0.468 362 F N 2.832 122.878 119.950 0.160 0.000 2.438 362 F HA 0.217 4.743 4.527 -0.001 0.000 0.356 362 F C 1.977 177.979 175.800 0.336 0.000 1.099 362 F CA -1.159 56.932 58.000 0.151 0.000 1.185 362 F CB 0.904 39.910 39.000 0.011 0.000 1.115 362 F HN 0.707 nan 8.300 nan 0.000 0.526 363 S N 1.460 117.461 115.700 0.502 0.000 2.447 363 S HA 0.082 4.551 4.470 -0.001 0.000 0.233 363 S C 1.565 176.514 174.600 0.582 0.000 1.006 363 S CA 0.481 59.004 58.200 0.539 0.000 0.957 363 S CB -0.546 62.891 63.200 0.395 0.000 0.773 363 S HN 1.262 nan 8.310 nan 0.000 0.507 364 G N 0.494 109.534 108.800 0.400 0.000 2.149 364 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.235 364 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.235 364 G C -0.339 174.701 174.900 0.232 0.000 1.018 364 G CA 0.094 45.387 45.100 0.322 0.000 0.728 364 G HN 0.417 nan 8.290 nan 0.000 0.508 365 L N 1.283 122.614 121.223 0.180 0.000 2.360 365 L HA 0.752 5.092 4.340 -0.001 0.000 0.271 365 L C 1.456 178.358 176.870 0.054 0.000 1.057 365 L CA -0.084 54.836 54.840 0.134 0.000 0.803 365 L CB 1.349 43.492 42.059 0.139 0.000 1.207 365 L HN 0.432 nan 8.230 nan 0.000 0.445 366 T N -1.569 113.012 114.554 0.044 0.000 2.849 366 T HA 0.196 4.545 4.350 -0.001 0.000 0.284 366 T C 1.144 175.843 174.700 -0.000 0.000 1.004 366 T CA -0.509 61.598 62.100 0.011 0.000 1.021 366 T CB 0.615 69.493 68.868 0.017 0.000 1.013 366 T HN 0.578 nan 8.240 nan 0.000 0.527 367 K N 0.172 120.562 120.400 -0.016 0.000 2.113 367 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 367 K C 1.840 178.437 176.600 -0.005 0.000 1.047 367 K CA 1.866 58.143 56.287 -0.017 0.000 0.928 367 K CB -0.095 32.393 32.500 -0.020 0.000 0.716 367 K HN 0.682 nan 8.250 nan 0.000 0.446 368 E N -0.101 120.100 120.200 0.002 0.000 2.230 368 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 368 E C 1.828 178.436 176.600 0.013 0.000 0.987 368 E CA 0.699 57.103 56.400 0.006 0.000 0.841 368 E CB 0.173 29.877 29.700 0.007 0.000 0.783 368 E HN 0.338 nan 8.360 nan 0.000 0.481 369 Q N 0.108 119.922 119.800 0.023 0.000 2.123 369 Q HA -0.087 4.253 4.340 -0.001 0.000 0.199 369 Q C 2.382 178.400 176.000 0.030 0.000 0.966 369 Q CA 1.593 57.418 55.803 0.036 0.000 0.845 369 Q CB -0.082 28.691 28.738 0.059 0.000 0.907 369 Q HN 0.386 nan 8.270 nan 0.000 0.439 370 V N -1.264 118.662 119.914 0.021 0.000 2.548 370 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 370 V C 1.975 178.058 176.094 -0.018 0.000 1.055 370 V CA 1.190 63.495 62.300 0.009 0.000 1.065 370 V CB -0.568 31.259 31.823 0.007 0.000 0.681 370 V HN 0.315 nan 8.190 nan 0.000 0.462 371 L N 0.268 121.482 121.223 -0.015 0.000 1.994 371 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 371 L C 3.019 179.876 176.870 -0.022 0.000 1.071 371 L CA 2.407 57.231 54.840 -0.026 0.000 0.745 371 L CB -0.333 41.719 42.059 -0.012 0.000 0.892 371 L HN 0.389 nan 8.230 nan 0.000 0.431 372 R N -0.553 119.946 120.500 -0.002 0.000 2.096 372 R HA -0.210 4.129 4.340 -0.001 0.000 0.235 372 R C 2.227 178.541 176.300 0.023 0.000 1.127 372 R CA 1.373 57.480 56.100 0.012 0.000 0.968 372 R CB -0.331 29.980 30.300 0.018 0.000 0.861 372 R HN 0.249 nan 8.270 nan 0.000 0.440 373 L N 1.413 122.645 121.223 0.015 0.000 2.043 373 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 373 L C 2.569 179.434 176.870 -0.008 0.000 1.075 373 L CA 1.863 56.714 54.840 0.018 0.000 0.752 373 L CB -0.667 41.401 42.059 0.015 0.000 0.891 373 L HN 0.224 nan 8.230 nan 0.000 0.432 374 R N -0.952 119.497 120.500 -0.085 0.000 2.075 374 R HA -0.086 4.253 4.340 -0.001 0.000 0.226 374 R C 1.988 178.285 176.300 -0.005 0.000 1.114 374 R CA 1.125 57.082 56.100 -0.239 0.000 0.972 374 R CB 0.078 30.130 30.300 -0.413 0.000 0.869 374 R HN 0.408 nan 8.270 nan 0.000 0.437 375 E N 0.522 120.754 120.200 0.053 0.000 2.030 375 E HA -0.110 4.239 4.350 -0.001 0.000 0.189 375 E C 1.750 178.429 176.600 0.131 0.000 0.974 375 E CA 0.901 57.363 56.400 0.103 0.000 0.807 375 E CB -0.145 29.563 29.700 0.015 0.000 0.771 375 E HN 0.228 nan 8.360 nan 0.000 0.451 376 E N -0.378 119.877 120.200 0.092 0.000 2.515 376 E HA 0.027 4.377 4.350 -0.001 0.000 0.201 376 E C -0.663 176.072 176.600 0.226 0.000 1.071 376 E CA 0.048 56.496 56.400 0.081 0.000 0.880 376 E CB -0.175 29.555 29.700 0.049 0.000 0.828 376 E HN -0.001 nan 8.360 nan 0.000 0.540 377 F N -2.036 117.909 119.950 -0.009 0.000 2.183 377 F HA 0.078 4.605 4.527 -0.001 0.000 0.322 377 F C 1.182 177.001 175.800 0.032 0.000 1.298 377 F CA 0.888 58.894 58.000 0.009 0.000 0.927 377 F CB -0.771 38.242 39.000 0.021 0.000 4.116 377 F HN 0.093 nan 8.300 nan 0.000 0.162 378 G N 1.002 109.676 108.800 -0.211 0.000 3.102 378 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.200 378 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.200 378 G C -0.432 174.464 174.900 -0.006 0.000 1.685 378 G CA -0.245 44.698 45.100 -0.263 0.000 1.299 378 G HN 1.393 nan 8.290 nan 0.000 0.576 379 V N 2.330 122.256 119.914 0.019 0.000 2.488 379 V HA 0.544 4.664 4.120 -0.001 0.000 0.277 379 V C -0.273 175.848 176.094 0.045 0.000 1.046 379 V CA -0.150 62.199 62.300 0.083 0.000 0.986 379 V CB 0.636 32.486 31.823 0.044 0.000 0.989 379 V HN 0.346 nan 8.190 nan 0.000 0.475 380 Y N 3.147 123.482 120.300 0.059 0.000 2.331 380 Y HA 0.718 5.267 4.550 -0.001 0.000 0.338 380 Y C 0.396 176.300 175.900 0.006 0.000 0.992 380 Y CA -0.281 57.855 58.100 0.059 0.000 1.121 380 Y CB 1.801 40.321 38.460 0.100 0.000 1.184 380 Y HN 0.774 nan 8.280 nan 0.000 0.469 381 A N 2.070 124.945 122.820 0.093 0.000 2.527 381 A HA 0.761 5.080 4.320 -0.001 0.000 0.293 381 A C -1.321 176.304 177.584 0.069 0.000 1.117 381 A CA -0.833 51.248 52.037 0.072 0.000 0.723 381 A CB 0.821 19.855 19.000 0.057 0.000 1.313 381 A HN 0.432 nan 8.150 nan 0.000 0.411 382 V N 1.635 121.589 119.914 0.066 0.000 2.740 382 V HA 0.262 4.382 4.120 -0.001 0.000 0.303 382 V C 1.879 177.993 176.094 0.033 0.000 1.054 382 V CA 0.816 63.148 62.300 0.053 0.000 1.106 382 V CB 0.891 32.747 31.823 0.054 0.000 0.957 382 V HN 1.347 nan 8.190 nan 0.000 0.486 383 A N 3.875 126.705 122.820 0.018 0.000 2.042 383 A HA -0.184 4.135 4.320 -0.001 0.000 0.222 383 A C 2.309 179.870 177.584 -0.038 0.000 1.167 383 A CA 2.207 54.241 52.037 -0.005 0.000 0.649 383 A CB -0.667 18.329 19.000 -0.006 0.000 0.809 383 A HN 1.173 nan 8.150 nan 0.000 0.457 384 S N -1.963 113.710 115.700 -0.045 0.000 2.507 384 S HA 0.274 4.743 4.470 -0.001 0.000 0.235 384 S C 1.583 175.985 174.600 -0.330 0.000 0.988 384 S CA 1.278 59.387 58.200 -0.151 0.000 0.944 384 S CB -0.498 62.694 63.200 -0.014 0.000 0.762 384 S HN 2.011 nan 8.310 nan 0.000 0.526 385 G N 1.079 109.808 108.800 -0.119 0.000 2.176 385 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.232 385 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.232 385 G C 0.128 175.118 174.900 0.150 0.000 0.986 385 G CA 0.012 45.077 45.100 -0.060 0.000 0.643 385 G HN 0.714 nan 8.290 nan 0.000 0.522 386 R N 0.453 121.114 120.500 0.269 0.000 2.449 386 R HA 0.470 4.810 4.340 -0.001 0.000 0.296 386 R C -0.549 175.877 176.300 0.209 0.000 1.047 386 R CA 0.110 56.430 56.100 0.367 0.000 1.018 386 R CB 0.565 31.018 30.300 0.256 0.000 0.962 386 R HN 0.105 nan 8.270 nan 0.000 0.428 387 V N 4.705 124.745 119.914 0.211 0.000 2.680 387 V HA 0.176 4.296 4.120 -0.001 0.000 0.309 387 V C -0.531 175.655 176.094 0.154 0.000 1.052 387 V CA -0.958 61.409 62.300 0.112 0.000 0.908 387 V CB 1.995 33.847 31.823 0.048 0.000 1.001 387 V HN 0.765 nan 8.190 nan 0.000 0.431 388 N N 4.037 122.799 118.700 0.102 0.000 2.462 388 N HA 0.180 4.920 4.740 -0.001 0.000 0.242 388 N C 0.676 176.100 175.510 -0.143 0.000 1.010 388 N CA -0.044 53.011 53.050 0.009 0.000 0.939 388 N CB 1.751 40.268 38.487 0.049 0.000 1.127 388 N HN 0.376 nan 8.380 nan 0.000 0.509 389 V N 3.326 123.125 119.914 -0.192 0.000 2.568 389 V HA -0.206 3.913 4.120 -0.001 0.000 0.253 389 V C 2.111 178.096 176.094 -0.180 0.000 1.072 389 V CA 2.126 64.297 62.300 -0.214 0.000 1.084 389 V CB -0.787 30.933 31.823 -0.171 0.000 0.676 389 V HN 0.782 nan 8.190 nan 0.000 0.469 390 A N 0.142 122.857 122.820 -0.176 0.000 2.239 390 A HA 0.098 4.417 4.320 -0.001 0.000 0.209 390 A C 2.130 179.580 177.584 -0.224 0.000 1.171 390 A CA 1.174 53.095 52.037 -0.194 0.000 0.768 390 A CB -0.561 18.320 19.000 -0.199 0.000 0.790 390 A HN 0.545 nan 8.150 nan 0.000 0.478 391 G N -1.105 107.585 108.800 -0.184 0.000 3.042 391 G HA2 0.312 4.271 3.960 -0.001 0.000 0.212 391 G HA3 0.312 4.271 3.960 -0.001 0.000 0.212 391 G C 0.537 175.352 174.900 -0.143 0.000 1.166 391 G CA -0.282 44.720 45.100 -0.164 0.000 0.767 391 G HN 0.461 nan 8.290 nan 0.000 0.546 392 M N 1.891 121.401 119.600 -0.151 0.000 2.264 392 M HA 0.416 4.895 4.480 -0.001 0.000 0.352 392 M C 0.077 176.323 176.300 -0.090 0.000 1.173 392 M CA -0.287 54.940 55.300 -0.122 0.000 1.075 392 M CB 1.794 34.300 32.600 -0.157 0.000 1.621 392 M HN 0.076 nan 8.290 nan 0.000 0.457 393 T N -1.071 113.447 114.554 -0.059 0.000 2.907 393 T HA 0.519 4.868 4.350 -0.001 0.000 0.290 393 T C -2.532 172.156 174.700 -0.019 0.000 1.066 393 T CA -1.852 60.223 62.100 -0.042 0.000 1.012 393 T CB 1.817 70.661 68.868 -0.040 0.000 1.184 393 T HN 0.273 nan 8.240 nan 0.000 0.522 394 P HA -0.015 nan 4.420 nan 0.000 0.220 394 P C 0.900 178.200 177.300 0.000 0.000 1.148 394 P CA 0.846 63.946 63.100 -0.001 0.000 0.803 394 P CB 0.084 31.784 31.700 0.000 0.000 0.782 395 D N -0.254 120.144 120.400 -0.003 0.000 2.091 395 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 395 D C 1.254 177.555 176.300 0.001 0.000 0.980 395 D CA 1.332 55.331 54.000 -0.001 0.000 0.831 395 D CB -0.618 40.180 40.800 -0.003 0.000 0.987 395 D HN 0.318 nan 8.370 nan 0.000 0.460 396 N N 0.425 119.123 118.700 -0.003 0.000 2.383 396 N HA -0.048 4.691 4.740 -0.001 0.000 0.192 396 N C 1.425 176.940 175.510 0.009 0.000 1.141 396 N CA 0.114 53.164 53.050 0.002 0.000 0.851 396 N CB -0.085 38.399 38.487 -0.005 0.000 0.976 396 N HN 0.025 nan 8.380 nan 0.000 0.465 397 M N 0.692 120.300 119.600 0.014 0.000 2.099 397 M HA 0.139 4.619 4.480 -0.001 0.000 0.262 397 M C 1.930 178.253 176.300 0.038 0.000 1.067 397 M CA 1.474 56.796 55.300 0.036 0.000 1.124 397 M CB -0.516 32.107 32.600 0.038 0.000 1.353 397 M HN 0.276 nan 8.290 nan 0.000 0.410 398 A N 0.789 123.622 122.820 0.021 0.000 1.873 398 A HA -0.033 4.286 4.320 -0.001 0.000 0.215 398 A C -0.315 177.279 177.584 0.017 0.000 1.186 398 A CA 1.521 53.567 52.037 0.015 0.000 0.616 398 A CB -2.340 16.665 19.000 0.008 0.000 0.823 398 A HN 0.496 nan 8.150 nan 0.000 0.442 399 P HA -0.170 nan 4.420 nan 0.000 0.221 399 P C 1.678 178.996 177.300 0.030 0.000 1.145 399 P CA 1.001 64.115 63.100 0.023 0.000 0.795 399 P CB -0.130 31.583 31.700 0.021 0.000 0.775 400 L N -0.522 120.723 121.223 0.038 0.000 2.049 400 L HA -0.083 4.256 4.340 -0.001 0.000 0.203 400 L C 2.423 179.334 176.870 0.068 0.000 1.074 400 L CA 1.603 56.475 54.840 0.054 0.000 0.749 400 L CB -0.800 41.294 42.059 0.057 0.000 0.907 400 L HN -0.038 nan 8.230 nan 0.000 0.439 401 C N 0.148 119.484 119.300 0.060 0.000 2.422 401 C HA -0.137 4.323 4.460 -0.001 0.000 0.279 401 C C 2.493 177.473 174.990 -0.016 0.000 1.305 401 C CA 0.841 59.859 59.018 -0.000 0.000 1.757 401 C CB -0.754 26.963 27.740 -0.039 0.000 1.962 401 C HN 0.581 nan 8.230 nan 0.000 0.499 402 E N 1.017 121.220 120.200 0.006 0.000 2.017 402 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 402 E C 2.302 178.915 176.600 0.021 0.000 0.997 402 E CA 1.583 57.989 56.400 0.010 0.000 0.804 402 E CB -0.273 29.438 29.700 0.018 0.000 0.757 402 E HN 0.564 nan 8.360 nan 0.000 0.448 403 A N 0.456 123.295 122.820 0.032 0.000 1.940 403 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 403 A C 2.218 179.828 177.584 0.044 0.000 1.176 403 A CA 1.353 53.416 52.037 0.043 0.000 0.631 403 A CB -0.660 18.369 19.000 0.049 0.000 0.814 403 A HN 0.288 nan 8.150 nan 0.000 0.446 404 I N -0.584 120.009 120.570 0.038 0.000 2.252 404 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 404 I C 1.260 177.398 176.117 0.036 0.000 1.102 404 I CA 0.257 61.581 61.300 0.041 0.000 1.385 404 I CB -0.414 37.595 38.000 0.015 0.000 1.064 404 I HN 0.074 nan 8.210 nan 0.000 0.414 408 V N -1.070 118.876 119.914 0.054 0.000 3.528 408 V HA 0.514 4.633 4.120 -0.001 0.000 0.294 408 V C 0.714 176.849 176.094 0.068 0.000 1.404 408 V CA -0.066 62.268 62.300 0.057 0.000 1.065 408 V CB -0.563 31.295 31.823 0.059 0.000 0.904 408 V HN 0.310 nan 8.190 nan 0.000 0.435 409 L N 0.000 121.272 121.223 0.081 0.000 2.949 409 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 409 L CA 0.000 54.896 54.840 0.093 0.000 0.813 409 L CB 0.000 42.134 42.059 0.124 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502