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 1art_1_A 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 SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 0.000 176.207 176.300 -0.155 0.000 1.140 5 M CA 0.000 55.121 55.300 -0.298 0.000 0.988 5 M CB 0.000 32.266 32.600 -0.557 0.000 1.302 6 F N 1.204 121.154 119.950 -0.000 0.000 2.789 6 F HA 0.281 4.821 4.527 0.020 0.000 0.300 6 F C 1.579 177.379 175.800 -0.001 0.000 1.132 6 F CA 0.643 58.643 58.000 -0.000 0.000 1.404 6 F CB -0.920 38.080 39.000 -0.000 0.000 1.114 6 F HN 0.170 nan 8.300 nan 0.000 0.584 7 E N 0.724 121.001 120.200 0.128 0.000 2.164 7 E HA -0.286 4.076 4.350 0.020 0.000 0.206 7 E C 1.076 177.715 176.600 0.064 0.000 1.032 7 E CA 1.954 58.399 56.400 0.075 0.000 0.832 7 E CB -0.583 29.137 29.700 0.033 0.000 0.742 7 E HN 0.372 nan 8.360 nan 0.000 0.460 8 N N -0.474 118.264 118.700 0.064 0.000 2.268 8 N HA 0.180 4.932 4.740 0.020 0.000 0.204 8 N C -0.618 174.922 175.510 0.049 0.000 1.124 8 N CA -0.074 53.004 53.050 0.046 0.000 0.838 8 N CB 0.436 38.943 38.487 0.033 0.000 0.994 8 N HN 0.073 nan 8.380 nan 0.000 0.489 9 I N 0.206 120.816 120.570 0.067 0.000 2.472 9 I HA 0.070 4.252 4.170 0.020 0.000 0.290 9 I C 1.216 177.348 176.117 0.025 0.000 1.016 9 I CA -0.388 60.941 61.300 0.049 0.000 1.348 9 I CB 1.222 39.255 38.000 0.055 0.000 1.417 9 I HN 0.067 nan 8.210 nan 0.000 0.521 10 T N 4.251 118.813 114.554 0.014 0.000 2.732 10 T HA 0.575 4.937 4.350 0.020 0.000 0.287 10 T C -0.189 174.509 174.700 -0.004 0.000 0.993 10 T CA -0.543 61.560 62.100 0.005 0.000 0.966 10 T CB 1.150 70.019 68.868 0.003 0.000 1.047 10 T HN 0.695 nan 8.240 nan 0.000 0.527 11 A N 1.206 124.022 122.820 -0.007 0.000 2.318 11 A HA 0.768 5.100 4.320 0.020 0.000 0.317 11 A C 0.415 177.991 177.584 -0.014 0.000 1.159 11 A CA -0.506 51.523 52.037 -0.013 0.000 0.799 11 A CB 0.483 19.477 19.000 -0.010 0.000 1.194 11 A HN 1.357 nan 8.150 nan 0.000 0.479 12 A N 4.401 127.209 122.820 -0.020 0.000 2.531 12 A HA 0.520 4.852 4.320 0.020 0.000 0.236 12 A C -1.307 176.266 177.584 -0.019 0.000 1.062 12 A CA -0.597 51.427 52.037 -0.022 0.000 0.760 12 A CB -0.592 18.391 19.000 -0.028 0.000 0.995 12 A HN 0.754 nan 8.150 nan 0.000 0.501 13 P HA 0.354 nan 4.420 nan 0.000 0.270 13 P C -0.122 177.168 177.300 -0.017 0.000 1.223 13 P CA 0.028 63.118 63.100 -0.016 0.000 0.785 13 P CB 0.659 32.348 31.700 -0.017 0.000 0.923 14 A N 1.262 124.077 122.820 -0.010 0.000 2.407 14 A HA 0.114 4.446 4.320 0.020 0.000 0.248 14 A C 0.239 177.815 177.584 -0.015 0.000 1.082 14 A CA -0.296 51.736 52.037 -0.007 0.000 0.785 14 A CB -0.540 18.465 19.000 0.007 0.000 1.020 14 A HN 0.655 nan 8.150 nan 0.000 0.489 15 D N 2.007 122.397 120.400 -0.018 0.000 2.487 15 D HA 0.139 4.791 4.640 0.020 0.000 0.243 15 D C -0.985 175.307 176.300 -0.013 0.000 1.154 15 D CA -0.761 53.221 54.000 -0.029 0.000 0.876 15 D CB 0.808 41.594 40.800 -0.024 0.000 1.161 15 D HN 0.271 nan 8.370 nan 0.000 0.478 16 P HA -0.164 nan 4.420 nan 0.000 0.218 16 P C 0.928 178.236 177.300 0.012 0.000 1.146 16 P CA 1.277 64.373 63.100 -0.007 0.000 0.813 16 P CB 0.310 31.995 31.700 -0.024 0.000 0.778 17 I N -1.699 118.881 120.570 0.016 0.000 3.132 17 I HA -0.004 4.178 4.170 0.020 0.000 0.255 17 I C 2.510 178.653 176.117 0.044 0.000 1.118 17 I CA 0.247 61.572 61.300 0.041 0.000 1.463 17 I CB -0.431 37.616 38.000 0.078 0.000 1.356 17 I HN -0.255 nan 8.210 nan 0.000 0.463 18 L N 0.922 122.168 121.223 0.039 0.000 2.291 18 L HA -0.017 4.335 4.340 0.020 0.000 0.214 18 L C 2.451 179.340 176.870 0.030 0.000 1.120 18 L CA 1.175 56.035 54.840 0.032 0.000 0.799 18 L CB -0.801 41.276 42.059 0.029 0.000 0.925 18 L HN 0.346 nan 8.230 nan 0.000 0.446 19 G N -0.129 108.690 108.800 0.032 0.000 2.484 19 G HA2 -0.208 3.764 3.960 0.020 0.000 0.218 19 G HA3 -0.208 3.764 3.960 0.020 0.000 0.218 19 G C 1.514 176.456 174.900 0.070 0.000 1.130 19 G CA 0.099 45.223 45.100 0.040 0.000 0.784 19 G HN 0.173 nan 8.290 nan 0.000 0.543 20 L N 1.153 122.426 121.223 0.084 0.000 2.156 20 L HA 0.282 4.634 4.340 0.020 0.000 0.208 20 L C 2.988 179.934 176.870 0.127 0.000 1.095 20 L CA 1.533 56.462 54.840 0.148 0.000 0.770 20 L CB -0.543 41.599 42.059 0.138 0.000 0.914 20 L HN 0.212 nan 8.230 nan 0.000 0.439 21 A N -0.798 122.055 122.820 0.055 0.000 1.972 21 A HA -0.297 4.035 4.320 0.020 0.000 0.219 21 A C 2.023 179.646 177.584 0.066 0.000 1.169 21 A CA 1.831 53.884 52.037 0.027 0.000 0.635 21 A CB -0.876 18.123 19.000 -0.002 0.000 0.810 21 A HN 0.595 nan 8.150 nan 0.000 0.446 22 D N -0.695 119.745 120.400 0.066 0.000 2.084 22 D HA -0.167 4.484 4.640 0.020 0.000 0.194 22 D C 1.657 178.004 176.300 0.079 0.000 0.990 22 D CA 1.422 55.459 54.000 0.062 0.000 0.826 22 D CB -0.164 40.667 40.800 0.052 0.000 0.971 22 D HN 0.244 nan 8.370 nan 0.000 0.453 23 L N -0.502 120.803 121.223 0.137 0.000 2.395 23 L HA 0.139 4.491 4.340 0.020 0.000 0.218 23 L C 1.582 178.465 176.870 0.022 0.000 1.130 23 L CA 0.942 55.867 54.840 0.142 0.000 0.826 23 L CB -0.693 41.546 42.059 0.300 0.000 0.941 23 L HN 0.146 nan 8.230 nan 0.000 0.451 24 F N 0.905 120.700 119.950 -0.258 0.000 2.146 24 F HA -0.184 4.354 4.527 0.019 0.000 0.298 24 F C 2.553 178.219 175.800 -0.223 0.000 1.096 24 F CA 1.792 59.496 58.000 -0.493 0.000 1.275 24 F CB -0.107 38.573 39.000 -0.533 0.000 1.008 24 F HN 0.207 nan 8.300 nan 0.000 0.480 25 R N 0.343 120.854 120.500 0.018 0.000 2.189 25 R HA 0.058 4.410 4.340 0.020 0.000 0.223 25 R C 1.714 177.972 176.300 -0.071 0.000 1.092 25 R CA 1.297 57.385 56.100 -0.021 0.000 0.989 25 R CB -0.832 29.480 30.300 0.020 0.000 0.876 25 R HN 0.205 nan 8.270 nan 0.000 0.457 26 A N 0.313 123.095 122.820 -0.063 0.000 2.267 26 A HA 0.084 4.416 4.320 0.020 0.000 0.213 26 A C 0.113 177.657 177.584 -0.066 0.000 1.192 26 A CA -0.122 51.888 52.037 -0.046 0.000 0.851 26 A CB 0.111 19.108 19.000 -0.005 0.000 0.881 26 A HN 0.286 nan 8.150 nan 0.000 0.494 27 D N 0.676 121.000 120.400 -0.127 0.000 2.256 27 D HA 0.243 4.895 4.640 0.020 0.000 0.250 27 D C -0.404 175.803 176.300 -0.155 0.000 1.093 27 D CA 0.074 54.005 54.000 -0.115 0.000 0.882 27 D CB 0.921 41.644 40.800 -0.129 0.000 1.185 27 D HN 0.437 nan 8.370 nan 0.000 0.437 28 E N 1.555 121.698 120.200 -0.094 0.000 2.254 28 E HA 0.531 4.893 4.350 0.020 0.000 0.258 28 E C -0.699 175.856 176.600 -0.074 0.000 1.033 28 E CA -0.755 55.592 56.400 -0.089 0.000 0.893 28 E CB 1.377 31.044 29.700 -0.055 0.000 1.204 28 E HN 0.573 nan 8.360 nan 0.000 0.425 29 R N 0.416 120.880 120.500 -0.060 0.000 3.299 29 R HA -0.048 4.304 4.340 0.020 0.000 0.413 29 R C -2.885 173.382 176.300 -0.054 0.000 1.124 29 R CA -0.066 56.012 56.100 -0.036 0.000 0.998 29 R CB -1.675 28.617 30.300 -0.012 0.000 2.441 29 R HN 0.354 nan 8.270 nan 0.000 0.633 30 P HA 0.192 nan 4.420 nan 0.000 0.245 30 P C 1.014 178.308 177.300 -0.009 0.000 1.203 30 P CA 0.966 64.047 63.100 -0.031 0.000 0.792 30 P CB 0.542 32.232 31.700 -0.016 0.000 0.997 31 G N 0.122 108.928 108.800 0.011 0.000 3.026 31 G HA2 -0.060 3.912 3.960 0.020 0.000 0.208 31 G HA3 -0.060 3.912 3.960 0.020 0.000 0.208 31 G C 0.430 175.371 174.900 0.069 0.000 1.169 31 G CA -0.231 44.894 45.100 0.042 0.000 0.788 31 G HN 0.206 nan 8.290 nan 0.000 0.533 32 K N 0.370 120.786 120.400 0.027 0.000 2.569 32 K HA 0.090 4.422 4.320 0.020 0.000 0.280 32 K C -0.335 176.420 176.600 0.259 0.000 0.984 32 K CA 0.769 57.081 56.287 0.042 0.000 1.064 32 K CB 0.608 32.887 32.500 -0.368 0.000 0.866 32 K HN 0.154 nan 8.250 nan 0.000 0.492 33 I N 2.245 123.064 120.570 0.415 0.000 2.545 33 I HA 0.158 4.339 4.170 0.020 0.000 0.292 33 I C -0.348 175.990 176.117 0.370 0.000 1.040 33 I CA -0.649 60.847 61.300 0.327 0.000 1.068 33 I CB 2.076 40.187 38.000 0.185 0.000 1.251 33 I HN 0.617 nan 8.210 nan 0.000 0.424 34 N N 5.861 124.558 118.700 -0.006 0.000 2.569 34 N HA 0.346 5.098 4.740 0.020 0.000 0.254 34 N C -0.827 174.578 175.510 -0.175 0.000 1.004 34 N CA -0.431 52.413 53.050 -0.343 0.000 0.904 34 N CB 1.095 38.895 38.487 -1.145 0.000 1.165 34 N HN 0.436 nan 8.380 nan 0.000 0.513 35 L N 3.440 124.643 121.223 -0.034 0.000 2.965 35 L HA 0.404 4.755 4.340 0.020 0.000 0.254 35 L C 1.354 178.239 176.870 0.025 0.000 1.220 35 L CA 0.017 54.848 54.840 -0.015 0.000 1.023 35 L CB 0.468 42.529 42.059 0.003 0.000 1.355 35 L HN 0.642 nan 8.230 nan 0.000 0.545 36 G N -0.490 108.311 108.800 0.001 0.000 2.832 36 G HA2 0.153 4.125 3.960 0.020 0.000 0.187 36 G HA3 0.153 4.125 3.960 0.020 0.000 0.187 36 G C 0.650 175.573 174.900 0.038 0.000 1.817 36 G CA -0.449 44.666 45.100 0.026 0.000 0.896 36 G HN 0.088 nan 8.290 nan 0.000 0.453 37 I N 2.141 122.717 120.570 0.010 0.000 2.880 37 I HA 0.124 4.306 4.170 0.020 0.000 0.296 37 I C 1.277 177.469 176.117 0.124 0.000 1.220 37 I CA 0.204 61.534 61.300 0.050 0.000 1.435 37 I CB 0.388 38.378 38.000 -0.017 0.000 1.339 37 I HN 0.269 nan 8.210 nan 0.000 0.583 38 G N 6.138 115.116 108.800 0.296 0.000 2.508 38 G HA2 0.425 4.397 3.960 0.020 0.000 0.301 38 G HA3 0.425 4.397 3.960 0.020 0.000 0.301 38 G C -0.557 174.357 174.900 0.023 0.000 0.965 38 G CA -0.121 45.141 45.100 0.270 0.000 1.339 38 G HN 0.357 nan 8.290 nan 0.000 0.455 39 V N 3.364 123.224 119.914 -0.090 0.000 2.733 39 V HA 0.263 4.395 4.120 0.020 0.000 0.306 39 V C -0.820 175.241 176.094 -0.054 0.000 1.084 39 V CA -1.156 61.014 62.300 -0.218 0.000 0.905 39 V CB 1.901 33.462 31.823 -0.437 0.000 1.010 39 V HN 0.713 nan 8.190 nan 0.000 0.424 40 Y N 5.114 125.427 120.300 0.021 0.000 2.497 40 Y HA 0.403 4.964 4.550 0.018 0.000 0.334 40 Y C 0.250 176.161 175.900 0.019 0.000 1.199 40 Y CA 0.336 58.464 58.100 0.046 0.000 1.425 40 Y CB 0.556 39.124 38.460 0.179 0.000 1.291 40 Y HN 0.558 nan 8.280 nan 0.000 0.562 41 K N 4.370 124.309 120.400 -0.767 0.000 2.318 41 K HA 0.251 4.583 4.320 0.020 0.000 0.249 41 K C -1.087 174.984 176.600 -0.882 0.000 0.942 41 K CA -1.057 54.882 56.287 -0.581 0.000 0.808 41 K CB 1.281 33.584 32.500 -0.329 0.000 1.189 41 K HN 0.738 nan 8.250 nan 0.000 0.428 42 D N 0.147 120.312 120.400 -0.393 0.000 2.451 42 D HA -0.038 4.614 4.640 0.020 0.000 0.259 42 D C 0.793 177.012 176.300 -0.134 0.000 1.201 42 D CA -0.423 53.464 54.000 -0.187 0.000 1.028 42 D CB 0.502 41.325 40.800 0.039 0.000 1.095 42 D HN 0.587 nan 8.370 nan 0.000 0.539 43 E N -1.317 118.851 120.200 -0.054 0.000 2.301 43 E HA -0.256 4.106 4.350 0.020 0.000 0.202 43 E C 0.917 177.496 176.600 -0.034 0.000 1.017 43 E CA 1.626 58.004 56.400 -0.037 0.000 0.831 43 E CB -0.052 29.645 29.700 -0.006 0.000 0.742 43 E HN 0.625 nan 8.360 nan 0.000 0.491 44 T N -3.701 110.835 114.554 -0.031 0.000 3.092 44 T HA 0.296 4.658 4.350 0.020 0.000 0.258 44 T C 1.005 175.686 174.700 -0.031 0.000 1.031 44 T CA 0.485 62.573 62.100 -0.021 0.000 0.925 44 T CB 0.628 69.493 68.868 -0.005 0.000 1.036 44 T HN 0.216 nan 8.240 nan 0.000 0.544 45 G N 1.516 110.278 108.800 -0.062 0.000 2.246 45 G HA2 -0.223 3.749 3.960 0.020 0.000 0.273 45 G HA3 -0.223 3.749 3.960 0.020 0.000 0.273 45 G C -0.289 174.572 174.900 -0.065 0.000 1.055 45 G CA 0.236 45.289 45.100 -0.077 0.000 0.851 45 G HN 0.718 nan 8.290 nan 0.000 0.500 46 K N -0.609 119.756 120.400 -0.058 0.000 2.340 46 K HA 0.717 5.049 4.320 0.020 0.000 0.244 46 K C -0.075 176.518 176.600 -0.012 0.000 0.973 46 K CA -0.344 55.929 56.287 -0.024 0.000 0.828 46 K CB 2.001 34.505 32.500 0.007 0.000 1.226 46 K HN 0.239 nan 8.250 nan 0.000 0.437 47 T N 1.407 115.978 114.554 0.028 0.000 2.963 47 T HA 0.341 4.703 4.350 0.020 0.000 0.343 47 T C -2.145 172.647 174.700 0.152 0.000 1.146 47 T CA -1.707 60.461 62.100 0.113 0.000 1.016 47 T CB 0.294 69.213 68.868 0.084 0.000 1.046 47 T HN 0.331 nan 8.240 nan 0.000 0.496 48 P HA 0.290 nan 4.420 nan 0.000 0.274 48 P C 0.096 177.488 177.300 0.153 0.000 1.231 48 P CA -0.550 62.633 63.100 0.138 0.000 0.790 48 P CB 1.240 33.016 31.700 0.128 0.000 0.951 49 V N 3.956 123.943 119.914 0.122 0.000 2.530 49 V HA 0.145 4.277 4.120 0.020 0.000 0.282 49 V C 0.315 176.473 176.094 0.107 0.000 1.048 49 V CA -0.588 61.785 62.300 0.121 0.000 0.997 49 V CB -0.346 31.540 31.823 0.105 0.000 0.987 49 V HN 0.361 nan 8.190 nan 0.000 0.477 50 L N 5.783 127.074 121.223 0.112 0.000 2.529 50 L HA 0.059 4.411 4.340 0.020 0.000 0.287 50 L C 1.908 178.829 176.870 0.085 0.000 1.241 50 L CA 0.379 55.277 54.840 0.097 0.000 0.857 50 L CB 0.228 42.357 42.059 0.117 0.000 1.113 50 L HN 0.851 nan 8.230 nan 0.000 0.504 51 T N -0.114 114.480 114.554 0.067 0.000 2.708 51 T HA -0.163 4.199 4.350 0.020 0.000 0.266 51 T C 1.922 176.660 174.700 0.063 0.000 1.037 51 T CA 1.739 63.872 62.100 0.056 0.000 1.146 51 T CB -0.128 68.763 68.868 0.038 0.000 0.865 51 T HN 0.870 nan 8.240 nan 0.000 0.435 52 S N 1.421 117.169 115.700 0.079 0.000 2.400 52 S HA -0.105 4.377 4.470 0.020 0.000 0.232 52 S C 2.146 176.793 174.600 0.078 0.000 1.025 52 S CA 0.956 59.208 58.200 0.088 0.000 0.993 52 S CB -0.967 62.321 63.200 0.147 0.000 0.808 52 S HN 0.306 nan 8.310 nan 0.000 0.478 53 V N 2.106 122.076 119.914 0.094 0.000 2.283 53 V HA -0.095 4.037 4.120 0.020 0.000 0.243 53 V C 2.797 178.927 176.094 0.060 0.000 1.039 53 V CA 1.627 63.972 62.300 0.075 0.000 1.016 53 V CB -0.561 31.322 31.823 0.101 0.000 0.650 53 V HN 0.357 nan 8.190 nan 0.000 0.449 54 K N 0.420 120.861 120.400 0.069 0.000 2.103 54 K HA -0.179 4.153 4.320 0.020 0.000 0.207 54 K C 2.133 178.770 176.600 0.061 0.000 1.048 54 K CA 1.464 57.790 56.287 0.066 0.000 0.930 54 K CB -0.348 32.188 32.500 0.060 0.000 0.716 54 K HN 0.455 nan 8.250 nan 0.000 0.444 55 K N 0.200 120.633 120.400 0.056 0.000 2.025 55 K HA -0.056 4.276 4.320 0.020 0.000 0.207 55 K C 2.178 178.817 176.600 0.065 0.000 1.049 55 K CA 1.195 57.516 56.287 0.057 0.000 0.933 55 K CB -0.165 32.362 32.500 0.045 0.000 0.714 55 K HN 0.090 nan 8.250 nan 0.000 0.438 56 A N 1.615 124.457 122.820 0.036 0.000 1.978 56 A HA -0.216 4.116 4.320 0.020 0.000 0.220 56 A C 1.831 179.454 177.584 0.065 0.000 1.170 56 A CA 1.543 53.589 52.037 0.015 0.000 0.636 56 A CB -0.362 18.607 19.000 -0.052 0.000 0.810 56 A HN 0.310 nan 8.150 nan 0.000 0.448 57 E N -0.757 119.478 120.200 0.059 0.000 2.208 57 E HA -0.183 4.179 4.350 0.020 0.000 0.193 57 E C 2.221 178.884 176.600 0.104 0.000 0.988 57 E CA 0.953 57.408 56.400 0.091 0.000 0.828 57 E CB -0.105 29.672 29.700 0.128 0.000 0.763 57 E HN 0.744 nan 8.360 nan 0.000 0.478 58 Q N -0.174 119.684 119.800 0.096 0.000 2.016 58 Q HA -0.205 4.147 4.340 0.020 0.000 0.200 58 Q C 1.955 178.005 176.000 0.083 0.000 0.978 58 Q CA 1.544 57.395 55.803 0.079 0.000 0.833 58 Q CB -0.244 28.539 28.738 0.075 0.000 0.895 58 Q HN 0.335 nan 8.270 nan 0.000 0.427 59 Y N 1.324 121.624 120.300 -0.001 0.000 2.069 59 Y HA -0.313 4.246 4.550 0.015 0.000 0.278 59 Y C 1.809 177.702 175.900 -0.011 0.000 1.175 59 Y CA 1.830 59.925 58.100 -0.009 0.000 1.134 59 Y CB -0.288 38.162 38.460 -0.017 0.000 0.965 59 Y HN 0.043 nan 8.280 nan 0.000 0.498 60 L N -0.681 120.625 121.223 0.138 0.000 2.017 60 L HA -0.249 4.103 4.340 0.020 0.000 0.208 60 L C 2.542 179.396 176.870 -0.027 0.000 1.073 60 L CA 0.803 55.670 54.840 0.044 0.000 0.745 60 L CB -0.878 41.226 42.059 0.074 0.000 0.894 60 L HN 0.322 nan 8.230 nan 0.000 0.432 61 L N 0.764 121.991 121.223 0.006 0.000 2.013 61 L HA -0.232 4.120 4.340 0.020 0.000 0.212 61 L C 2.775 179.610 176.870 -0.058 0.000 1.073 61 L CA 2.328 57.162 54.840 -0.010 0.000 0.753 61 L CB -0.842 41.222 42.059 0.007 0.000 0.890 61 L HN 0.571 nan 8.230 nan 0.000 0.432 62 E N -1.603 118.536 120.200 -0.100 0.000 2.170 62 E HA -0.158 4.204 4.350 0.020 0.000 0.191 62 E C 1.039 177.533 176.600 -0.177 0.000 0.981 62 E CA 0.937 57.263 56.400 -0.123 0.000 0.830 62 E CB -0.377 29.250 29.700 -0.121 0.000 0.775 62 E HN 0.541 nan 8.360 nan 0.000 0.470 63 N N 0.713 119.239 118.700 -0.290 0.000 2.268 63 N HA 0.073 4.825 4.740 0.020 0.000 0.204 63 N C -0.131 175.265 175.510 -0.191 0.000 1.124 63 N CA -0.087 52.762 53.050 -0.335 0.000 0.838 63 N CB 0.656 38.682 38.487 -0.769 0.000 0.994 63 N HN 0.237 nan 8.380 nan 0.000 0.489 67 T N 0.518 115.055 114.554 -0.028 0.000 2.840 67 T HA 0.560 4.922 4.350 0.020 0.000 0.317 67 T C -1.361 173.316 174.700 -0.038 0.000 1.401 67 T CA -0.613 61.468 62.100 -0.032 0.000 1.028 67 T CB 1.695 70.548 68.868 -0.025 0.000 1.317 67 T HN -0.079 nan 8.240 nan 0.000 0.495 68 K N 2.287 122.653 120.400 -0.057 0.000 2.537 68 K HA 0.206 4.538 4.320 0.020 0.000 0.206 68 K C 0.616 177.144 176.600 -0.119 0.000 1.041 68 K CA -0.369 55.874 56.287 -0.074 0.000 1.090 68 K CB -0.044 32.405 32.500 -0.084 0.000 0.833 68 K HN 0.623 nan 8.250 nan 0.000 0.493 69 N N 1.013 119.655 118.700 -0.095 0.000 2.395 69 N HA -0.082 4.670 4.740 0.020 0.000 0.246 69 N C -0.494 174.989 175.510 -0.046 0.000 1.246 69 N CA 0.067 53.053 53.050 -0.106 0.000 0.879 69 N CB 0.393 38.863 38.487 -0.028 0.000 1.098 69 N HN -0.084 nan 8.380 nan 0.000 0.444 70 Y N 1.947 122.251 120.300 0.006 0.000 2.993 70 Y HA -0.146 4.418 4.550 0.023 0.000 0.340 70 Y C 1.320 177.226 175.900 0.011 0.000 1.273 70 Y CA 0.102 58.208 58.100 0.010 0.000 1.545 70 Y CB 0.328 38.796 38.460 0.013 0.000 1.275 70 Y HN 0.523 nan 8.280 nan 0.000 0.617 71 L N 2.227 123.576 121.223 0.210 0.000 2.418 71 L HA 0.198 4.550 4.340 0.020 0.000 0.218 71 L C 1.033 177.964 176.870 0.101 0.000 1.125 71 L CA 1.384 56.294 54.840 0.118 0.000 0.835 71 L CB -0.969 41.139 42.059 0.082 0.000 0.953 71 L HN 0.937 nan 8.230 nan 0.000 0.454 72 G N -1.074 107.780 108.800 0.090 0.000 3.019 72 G HA2 -0.181 3.791 3.960 0.020 0.000 0.686 72 G HA3 -0.181 3.791 3.960 0.020 0.000 0.686 72 G C 0.738 175.671 174.900 0.055 0.000 1.056 72 G CA -0.325 44.805 45.100 0.050 0.000 0.774 72 G HN -0.058 nan 8.290 nan 0.000 0.583 73 I N 1.649 122.230 120.570 0.018 0.000 2.121 73 I HA -0.238 3.944 4.170 0.020 0.000 0.243 73 I C 2.405 178.554 176.117 0.054 0.000 1.047 73 I CA 2.691 63.989 61.300 -0.002 0.000 1.308 73 I CB -1.029 36.924 38.000 -0.077 0.000 1.015 73 I HN 0.821 nan 8.210 nan 0.000 0.410 74 D N 0.331 120.787 120.400 0.093 0.000 2.349 74 D HA 0.211 4.863 4.640 0.020 0.000 0.224 74 D C 1.220 177.634 176.300 0.190 0.000 1.029 74 D CA 0.843 54.959 54.000 0.192 0.000 0.879 74 D CB -0.060 40.963 40.800 0.373 0.000 0.906 74 D HN 0.493 nan 8.370 nan 0.000 0.528 75 G N 1.089 109.966 108.800 0.128 0.000 2.632 75 G HA2 -0.231 3.741 3.960 0.020 0.000 0.224 75 G HA3 -0.231 3.741 3.960 0.020 0.000 0.224 75 G C -0.453 174.497 174.900 0.083 0.000 1.341 75 G CA -0.249 44.900 45.100 0.081 0.000 0.880 75 G HN 0.439 nan 8.290 nan 0.000 0.566 76 I N 2.857 123.455 120.570 0.046 0.000 2.441 76 I HA 0.388 4.570 4.170 0.020 0.000 0.287 76 I C -0.685 175.504 176.117 0.119 0.000 1.049 76 I CA -1.982 59.354 61.300 0.060 0.000 1.381 76 I CB 1.547 39.547 38.000 -0.000 0.000 1.409 76 I HN 0.413 nan 8.210 nan 0.000 0.523 77 P HA -0.123 nan 4.420 nan 0.000 0.218 77 P C 0.956 178.298 177.300 0.070 0.000 1.149 77 P CA 1.372 64.521 63.100 0.082 0.000 0.817 77 P CB 0.284 32.018 31.700 0.056 0.000 0.785 78 E N -0.696 119.540 120.200 0.060 0.000 2.085 78 E HA -0.199 4.163 4.350 0.020 0.000 0.194 78 E C 1.947 178.570 176.600 0.038 0.000 0.994 78 E CA 0.852 57.271 56.400 0.031 0.000 0.801 78 E CB -0.817 28.889 29.700 0.011 0.000 0.743 78 E HN 0.167 nan 8.360 nan 0.000 0.453 79 F N 1.665 121.570 119.950 -0.075 0.000 2.043 79 F HA -0.182 4.357 4.527 0.021 0.000 0.297 79 F C 2.330 178.109 175.800 -0.036 0.000 1.121 79 F CA 2.120 60.063 58.000 -0.095 0.000 1.199 79 F CB -0.866 38.080 39.000 -0.091 0.000 0.968 79 F HN -0.000 nan 8.300 nan 0.000 0.478 80 G N 0.688 109.520 108.800 0.052 0.000 2.469 80 G HA2 -0.326 3.646 3.960 0.020 0.000 0.219 80 G HA3 -0.326 3.646 3.960 0.020 0.000 0.219 80 G C 1.748 176.599 174.900 -0.081 0.000 1.150 80 G CA 1.089 46.167 45.100 -0.036 0.000 0.763 80 G HN 0.523 nan 8.290 nan 0.000 0.561 81 R N -0.316 120.154 120.500 -0.050 0.000 2.119 81 R HA 0.040 4.392 4.340 0.020 0.000 0.222 81 R C 2.306 178.568 176.300 -0.063 0.000 1.088 81 R CA 1.383 57.459 56.100 -0.040 0.000 0.984 81 R CB -1.108 29.180 30.300 -0.021 0.000 0.884 81 R HN 0.314 nan 8.270 nan 0.000 0.447 82 C N 1.370 120.604 119.300 -0.111 0.000 2.440 82 C HA -0.042 4.430 4.460 0.020 0.000 0.278 82 C C 3.111 178.013 174.990 -0.146 0.000 1.295 82 C CA 1.372 60.313 59.018 -0.128 0.000 1.738 82 C CB -0.698 26.937 27.740 -0.176 0.000 1.987 82 C HN 0.739 nan 8.230 nan 0.000 0.492 83 T N -0.312 114.096 114.554 -0.243 0.000 2.812 83 T HA -0.179 4.183 4.350 0.020 0.000 0.264 83 T C 1.742 176.363 174.700 -0.132 0.000 1.042 83 T CA 1.496 63.484 62.100 -0.187 0.000 1.140 83 T CB -0.390 68.290 68.868 -0.314 0.000 0.870 83 T HN 0.655 nan 8.240 nan 0.000 0.445 84 Q N 0.617 120.373 119.800 -0.074 0.000 2.077 84 Q HA -0.166 4.186 4.340 0.020 0.000 0.206 84 Q C 2.444 178.490 176.000 0.078 0.000 0.989 84 Q CA 2.071 57.908 55.803 0.057 0.000 0.853 84 Q CB -0.224 28.598 28.738 0.138 0.000 0.907 84 Q HN 0.733 nan 8.270 nan 0.000 0.418 85 E N 0.487 120.708 120.200 0.035 0.000 2.150 85 E HA -0.142 4.220 4.350 0.020 0.000 0.193 85 E C 2.109 178.718 176.600 0.016 0.000 0.985 85 E CA 0.563 56.988 56.400 0.041 0.000 0.814 85 E CB -0.049 29.663 29.700 0.020 0.000 0.752 85 E HN 0.339 nan 8.360 nan 0.000 0.466 86 L N 0.525 121.737 121.223 -0.018 0.000 1.994 86 L HA -0.205 4.146 4.340 0.020 0.000 0.208 86 L C 2.423 179.258 176.870 -0.058 0.000 1.071 86 L CA 1.087 55.923 54.840 -0.008 0.000 0.745 86 L CB -0.248 41.821 42.059 0.017 0.000 0.892 86 L HN 0.179 nan 8.230 nan 0.000 0.431 87 L N -1.823 119.281 121.223 -0.200 0.000 2.056 87 L HA -0.182 4.169 4.340 0.020 0.000 0.207 87 L C 2.056 178.617 176.870 -0.515 0.000 1.078 87 L CA 1.233 55.821 54.840 -0.420 0.000 0.749 87 L CB -0.348 41.182 42.059 -0.880 0.000 0.901 87 L HN 0.142 nan 8.230 nan 0.000 0.433 88 F N -0.579 119.360 119.950 -0.018 0.000 2.717 88 F HA 0.428 4.968 4.527 0.020 0.000 0.295 88 F C 1.255 177.040 175.800 -0.026 0.000 1.117 88 F CA 0.047 58.024 58.000 -0.039 0.000 1.361 88 F CB -0.099 38.874 39.000 -0.043 0.000 1.112 88 F HN 0.042 nan 8.300 nan 0.000 0.594 89 G N 0.980 109.857 108.800 0.129 0.000 2.697 89 G HA2 -0.175 3.797 3.960 0.020 0.000 0.686 89 G HA3 -0.175 3.797 3.960 0.020 0.000 0.686 89 G C 0.539 175.486 174.900 0.078 0.000 1.179 89 G CA -0.244 44.906 45.100 0.082 0.000 0.765 89 G HN 0.074 nan 8.290 nan 0.000 0.649 90 K N 0.700 121.129 120.400 0.048 0.000 2.097 90 K HA -0.021 4.311 4.320 0.020 0.000 0.205 90 K C 2.095 178.712 176.600 0.028 0.000 1.050 90 K CA 2.095 58.403 56.287 0.035 0.000 0.938 90 K CB -0.507 32.007 32.500 0.023 0.000 0.718 90 K HN 1.074 nan 8.250 nan 0.000 0.442 91 G N 1.236 110.051 108.800 0.024 0.000 3.448 91 G HA2 -0.002 3.970 3.960 0.020 0.000 0.261 91 G HA3 -0.002 3.970 3.960 0.020 0.000 0.261 91 G C 0.021 174.926 174.900 0.008 0.000 1.173 91 G CA -0.273 44.835 45.100 0.013 0.000 0.835 91 G HN 0.221 nan 8.290 nan 0.000 0.534 92 S N -0.091 115.619 115.700 0.017 0.000 2.562 92 S HA 0.395 4.877 4.470 0.020 0.000 0.281 92 S C 1.861 176.438 174.600 -0.039 0.000 1.333 92 S CA 0.178 58.375 58.200 -0.005 0.000 1.052 92 S CB 1.011 64.222 63.200 0.018 0.000 0.884 92 S HN 0.468 nan 8.310 nan 0.000 0.506 93 A N 4.738 127.525 122.820 -0.055 0.000 1.972 93 A HA -0.029 4.303 4.320 0.020 0.000 0.219 93 A C 1.867 179.387 177.584 -0.108 0.000 1.169 93 A CA 1.370 53.366 52.037 -0.068 0.000 0.635 93 A CB -0.631 18.331 19.000 -0.063 0.000 0.810 93 A HN 0.807 nan 8.150 nan 0.000 0.446 94 L N -0.658 120.456 121.223 -0.183 0.000 2.141 94 L HA -0.087 4.265 4.340 0.020 0.000 0.209 94 L C 2.237 178.994 176.870 -0.189 0.000 1.094 94 L CA 1.178 55.862 54.840 -0.260 0.000 0.763 94 L CB -0.415 41.306 42.059 -0.565 0.000 0.908 94 L HN 0.364 nan 8.230 nan 0.000 0.437 95 I N -0.656 119.836 120.570 -0.130 0.000 2.296 95 I HA -0.183 3.999 4.170 0.020 0.000 0.242 95 I C 1.950 178.037 176.117 -0.051 0.000 1.087 95 I CA 1.138 62.399 61.300 -0.064 0.000 1.393 95 I CB -0.341 37.651 38.000 -0.012 0.000 1.093 95 I HN 0.293 nan 8.210 nan 0.000 0.421 96 N N 0.968 119.641 118.700 -0.045 0.000 2.120 96 N HA -0.202 4.550 4.740 0.020 0.000 0.188 96 N C 0.765 176.250 175.510 -0.041 0.000 1.024 96 N CA 1.403 54.432 53.050 -0.035 0.000 0.852 96 N CB -0.209 38.260 38.487 -0.029 0.000 1.003 96 N HN 0.295 nan 8.380 nan 0.000 0.424 97 D N 0.574 120.942 120.400 -0.053 0.000 2.363 97 D HA 0.054 4.706 4.640 0.020 0.000 0.226 97 D C -0.284 175.985 176.300 -0.051 0.000 1.020 97 D CA 0.276 54.246 54.000 -0.050 0.000 0.892 97 D CB 0.053 40.820 40.800 -0.056 0.000 0.900 97 D HN 0.084 nan 8.370 nan 0.000 0.531 98 K N -0.249 120.117 120.400 -0.057 0.000 3.071 98 K HA -0.286 4.046 4.320 0.020 0.000 0.262 98 K C 0.552 177.110 176.600 -0.069 0.000 0.977 98 K CA 0.146 56.397 56.287 -0.060 0.000 0.721 98 K CB -0.749 31.724 32.500 -0.044 0.000 1.293 98 K HN 0.339 nan 8.250 nan 0.000 0.475 99 R N -0.409 120.038 120.500 -0.089 0.000 2.276 99 R HA 0.109 4.461 4.340 0.020 0.000 0.196 99 R C 0.730 176.971 176.300 -0.098 0.000 0.961 99 R CA 0.769 56.816 56.100 -0.088 0.000 1.024 99 R CB 0.489 30.725 30.300 -0.108 0.000 0.940 99 R HN 0.262 nan 8.270 nan 0.000 0.480 100 A N 1.339 124.087 122.820 -0.119 0.000 2.331 100 A HA 0.600 4.932 4.320 0.020 0.000 0.320 100 A C -0.574 176.919 177.584 -0.152 0.000 1.138 100 A CA -0.738 51.237 52.037 -0.102 0.000 0.790 100 A CB 1.048 20.009 19.000 -0.065 0.000 1.206 100 A HN -0.027 nan 8.150 nan 0.000 0.470 101 R N 0.910 121.263 120.500 -0.245 0.000 2.740 101 R HA 0.729 5.081 4.340 0.020 0.000 0.282 101 R C -1.121 174.917 176.300 -0.436 0.000 0.969 101 R CA -0.380 55.394 56.100 -0.543 0.000 0.918 101 R CB 1.961 31.581 30.300 -1.133 0.000 1.175 101 R HN 0.717 nan 8.270 nan 0.000 0.464 102 T N 0.760 115.120 114.554 -0.322 0.000 2.841 102 T HA 0.681 5.043 4.350 0.020 0.000 0.283 102 T C -0.827 174.008 174.700 0.225 0.000 1.000 102 T CA -0.619 61.479 62.100 -0.002 0.000 0.977 102 T CB 1.993 70.872 68.868 0.018 0.000 0.979 102 T HN 0.608 nan 8.240 nan 0.000 0.446 103 A N 2.660 125.712 122.820 0.386 0.000 2.331 103 A HA 0.649 4.981 4.320 0.020 0.000 0.320 103 A C -0.178 177.599 177.584 0.320 0.000 1.138 103 A CA -0.749 51.535 52.037 0.412 0.000 0.790 103 A CB 1.120 20.314 19.000 0.322 0.000 1.206 103 A HN 0.759 nan 8.150 nan 0.000 0.470 104 Q N 1.587 121.571 119.800 0.307 0.000 2.304 104 Q HA 0.443 4.795 4.340 0.020 0.000 0.260 104 Q C -0.148 175.952 176.000 0.166 0.000 0.965 104 Q CA 0.210 56.175 55.803 0.271 0.000 0.898 104 Q CB 0.579 29.349 28.738 0.053 0.000 1.196 104 Q HN 0.835 nan 8.270 nan 0.000 0.402 105 T N 0.693 115.321 114.554 0.125 0.000 2.916 105 T HA 0.572 4.934 4.350 0.020 0.000 0.292 105 T C -2.658 171.976 174.700 -0.109 0.000 1.064 105 T CA -2.162 59.970 62.100 0.052 0.000 1.011 105 T CB 1.708 70.655 68.868 0.132 0.000 1.152 105 T HN 0.468 nan 8.240 nan 0.000 0.510 106 P HA 0.364 nan 4.420 nan 0.000 0.256 106 P C 0.756 177.998 177.300 -0.096 0.000 1.688 106 P CA 0.768 63.735 63.100 -0.221 0.000 1.162 106 P CB -0.619 30.875 31.700 -0.343 0.000 1.870 107 G N 2.848 111.621 108.800 -0.045 0.000 2.795 107 G HA2 -0.134 3.838 3.960 0.020 0.000 0.664 107 G HA3 -0.134 3.838 3.960 0.020 0.000 0.664 107 G C 0.917 175.814 174.900 -0.004 0.000 1.381 107 G CA -0.502 44.587 45.100 -0.018 0.000 0.853 107 G HN 0.441 nan 8.290 nan 0.000 0.545 108 G N -1.266 107.515 108.800 -0.031 0.000 2.422 108 G HA2 0.086 4.058 3.960 0.020 0.000 0.218 108 G HA3 0.086 4.058 3.960 0.020 0.000 0.218 108 G C 1.822 176.743 174.900 0.035 0.000 1.140 108 G CA 2.349 47.433 45.100 -0.026 0.000 0.775 108 G HN 1.210 nan 8.290 nan 0.000 0.545 109 T N 0.987 115.578 114.554 0.062 0.000 2.708 109 T HA -0.036 4.326 4.350 0.020 0.000 0.266 109 T C 2.526 177.278 174.700 0.086 0.000 1.037 109 T CA 1.365 63.546 62.100 0.135 0.000 1.146 109 T CB -0.544 68.432 68.868 0.180 0.000 0.865 109 T HN 0.335 nan 8.240 nan 0.000 0.435 110 G N 1.052 109.888 108.800 0.061 0.000 2.442 110 G HA2 -0.067 3.905 3.960 0.020 0.000 0.219 110 G HA3 -0.067 3.905 3.960 0.020 0.000 0.219 110 G C 1.774 176.748 174.900 0.124 0.000 1.141 110 G CA 0.917 46.064 45.100 0.078 0.000 0.763 110 G HN 0.587 nan 8.290 nan 0.000 0.554 111 A N 0.293 123.178 122.820 0.108 0.000 1.929 111 A HA 0.221 4.553 4.320 0.020 0.000 0.216 111 A C 2.399 180.069 177.584 0.143 0.000 1.176 111 A CA 0.956 53.072 52.037 0.132 0.000 0.628 111 A CB -0.286 18.782 19.000 0.114 0.000 0.816 111 A HN 0.346 nan 8.150 nan 0.000 0.444 112 L N -1.144 120.155 121.223 0.126 0.000 2.093 112 L HA -0.143 4.209 4.340 0.020 0.000 0.208 112 L C 2.741 179.667 176.870 0.094 0.000 1.085 112 L CA 1.531 56.446 54.840 0.124 0.000 0.755 112 L CB -0.339 41.749 42.059 0.048 0.000 0.904 112 L HN 0.356 nan 8.230 nan 0.000 0.435 113 R N 0.601 121.139 120.500 0.063 0.000 2.062 113 R HA -0.138 4.214 4.340 0.020 0.000 0.231 113 R C 2.210 178.592 176.300 0.136 0.000 1.136 113 R CA 2.142 58.285 56.100 0.073 0.000 0.948 113 R CB -0.980 29.359 30.300 0.066 0.000 0.845 113 R HN 0.315 nan 8.270 nan 0.000 0.430 114 V N -0.973 119.034 119.914 0.154 0.000 2.469 114 V HA -0.087 4.045 4.120 0.020 0.000 0.251 114 V C 2.131 178.337 176.094 0.187 0.000 1.064 114 V CA 1.871 64.258 62.300 0.146 0.000 1.066 114 V CB -1.300 30.599 31.823 0.127 0.000 0.667 114 V HN 0.349 nan 8.190 nan 0.000 0.461 115 A N 0.813 123.761 122.820 0.214 0.000 1.877 115 A HA 0.089 4.421 4.320 0.020 0.000 0.216 115 A C 2.559 180.367 177.584 0.372 0.000 1.186 115 A CA 2.452 54.665 52.037 0.294 0.000 0.620 115 A CB -1.191 17.981 19.000 0.286 0.000 0.822 115 A HN 1.007 nan 8.150 nan 0.000 0.443 116 A N 0.086 123.111 122.820 0.342 0.000 1.883 116 A HA -0.221 4.111 4.320 0.020 0.000 0.217 116 A C 1.789 179.511 177.584 0.231 0.000 1.186 116 A CA 2.066 54.307 52.037 0.340 0.000 0.624 116 A CB -0.690 18.523 19.000 0.354 0.000 0.822 116 A HN 0.446 nan 8.150 nan 0.000 0.444 117 D N -1.340 119.177 120.400 0.195 0.000 2.178 117 D HA -0.096 4.556 4.640 0.020 0.000 0.202 117 D C 1.581 177.985 176.300 0.173 0.000 0.974 117 D CA 1.225 55.312 54.000 0.145 0.000 0.841 117 D CB -0.382 40.485 40.800 0.112 0.000 0.953 117 D HN 0.519 nan 8.370 nan 0.000 0.478 118 F N 1.265 121.253 119.950 0.064 0.000 2.084 118 F HA -0.102 4.438 4.527 0.021 0.000 0.296 118 F C 2.001 177.838 175.800 0.062 0.000 1.111 118 F CA 1.146 59.178 58.000 0.053 0.000 1.224 118 F CB -0.459 38.581 39.000 0.067 0.000 0.991 118 F HN -0.133 nan 8.300 nan 0.000 0.471 119 L N 0.524 121.713 121.223 -0.057 0.000 1.989 119 L HA -0.248 4.104 4.340 0.020 0.000 0.211 119 L C 2.899 179.688 176.870 -0.135 0.000 1.071 119 L CA 1.494 56.225 54.840 -0.180 0.000 0.749 119 L CB -1.419 40.673 42.059 0.055 0.000 0.890 119 L HN 0.341 nan 8.230 nan 0.000 0.431 120 A N -0.799 122.004 122.820 -0.027 0.000 1.978 120 A HA -0.225 4.107 4.320 0.020 0.000 0.220 120 A C 2.381 179.937 177.584 -0.047 0.000 1.170 120 A CA 1.753 53.781 52.037 -0.016 0.000 0.636 120 A CB -0.281 18.736 19.000 0.028 0.000 0.810 120 A HN 0.200 nan 8.150 nan 0.000 0.448 121 K N -0.993 119.364 120.400 -0.072 0.000 2.354 121 K HA 0.116 4.448 4.320 0.020 0.000 0.194 121 K C 0.369 176.903 176.600 -0.110 0.000 1.045 121 K CA 0.388 56.638 56.287 -0.063 0.000 1.026 121 K CB 0.069 32.556 32.500 -0.022 0.000 0.866 121 K HN 0.530 nan 8.250 nan 0.000 0.530 122 N N -0.007 118.558 118.700 -0.226 0.000 2.170 122 N HA 0.067 4.819 4.740 0.020 0.000 0.222 122 N C -0.543 174.826 175.510 -0.233 0.000 1.218 122 N CA 0.089 52.994 53.050 -0.241 0.000 0.889 122 N CB 1.712 39.985 38.487 -0.356 0.000 1.083 122 N HN -0.078 nan 8.380 nan 0.000 0.520 123 T N -0.675 113.758 114.554 -0.202 0.000 2.841 123 T HA 0.152 4.514 4.350 0.020 0.000 0.296 123 T C 0.899 175.557 174.700 -0.070 0.000 1.166 123 T CA -0.458 61.559 62.100 -0.139 0.000 1.007 123 T CB 1.894 70.641 68.868 -0.202 0.000 1.253 123 T HN 0.005 nan 8.240 nan 0.000 0.511 124 S N -0.257 115.425 115.700 -0.031 0.000 2.593 124 S HA 0.154 4.636 4.470 0.020 0.000 0.217 124 S C 0.730 175.333 174.600 0.005 0.000 0.966 124 S CA -0.328 57.867 58.200 -0.008 0.000 0.914 124 S CB -0.298 62.906 63.200 0.007 0.000 0.776 124 S HN 0.444 nan 8.310 nan 0.000 0.523 125 V N 3.920 123.835 119.914 0.002 0.000 2.617 125 V HA 0.160 4.292 4.120 0.020 0.000 0.304 125 V C 0.511 176.609 176.094 0.007 0.000 1.040 125 V CA 0.294 62.605 62.300 0.018 0.000 1.149 125 V CB 0.003 31.834 31.823 0.014 0.000 0.914 125 V HN 0.610 nan 8.190 nan 0.000 0.487 134 W N 3.413 124.569 121.300 -0.241 0.000 2.391 134 W HA 0.779 5.451 4.660 0.020 0.000 0.311 134 W C -0.135 176.339 176.519 -0.076 0.000 1.087 134 W CA -0.515 56.750 57.345 -0.134 0.000 1.209 134 W CB 1.710 31.061 29.460 -0.182 0.000 1.273 134 W HN 0.434 nan 8.180 nan 0.000 0.482 135 V N 4.065 123.997 119.914 0.030 0.000 2.715 135 V HA 0.515 4.647 4.120 0.020 0.000 0.310 135 V C 0.131 175.936 176.094 -0.483 0.000 1.054 135 V CA -0.859 61.376 62.300 -0.108 0.000 0.928 135 V CB 1.924 33.702 31.823 -0.076 0.000 1.007 135 V HN 0.571 nan 8.190 nan 0.000 0.437 136 S N 4.016 119.195 115.700 -0.867 0.000 2.579 136 S HA 0.231 4.713 4.470 0.020 0.000 0.275 136 S C -0.178 174.159 174.600 -0.439 0.000 1.345 136 S CA -0.323 57.187 58.200 -1.151 0.000 1.031 136 S CB 0.413 63.057 63.200 -0.927 0.000 0.892 136 S HN 0.789 nan 8.310 nan 0.000 0.529 137 N N 2.534 121.051 118.700 -0.305 0.000 2.511 137 N HA 0.484 5.236 4.740 0.020 0.000 0.249 137 N C -2.553 172.966 175.510 0.014 0.000 0.971 137 N CA -1.892 51.107 53.050 -0.084 0.000 0.938 137 N CB 1.203 39.681 38.487 -0.016 0.000 1.131 137 N HN 0.449 nan 8.380 nan 0.000 0.505 138 P HA 0.374 nan 4.420 nan 0.000 0.281 138 P C -0.909 176.353 177.300 -0.063 0.000 1.281 138 P CA -0.370 62.710 63.100 -0.033 0.000 0.811 138 P CB 1.504 33.180 31.700 -0.040 0.000 1.154 139 S N -1.381 114.293 115.700 -0.045 0.000 2.752 139 S HA 0.358 4.840 4.470 0.020 0.000 0.284 139 S C -1.452 173.196 174.600 0.080 0.000 1.189 139 S CA -0.810 57.384 58.200 -0.011 0.000 0.835 139 S CB 0.126 63.455 63.200 0.215 0.000 1.192 139 S HN 0.475 nan 8.310 nan 0.000 0.506 140 W N 3.871 125.134 121.300 -0.062 0.000 2.520 140 W HA 0.309 4.982 4.660 0.020 0.000 0.337 140 W C -1.943 174.495 176.519 -0.135 0.000 1.406 140 W CA -1.342 55.896 57.345 -0.178 0.000 1.318 140 W CB 0.050 29.296 29.460 -0.357 0.000 1.338 140 W HN 0.562 nan 8.180 nan 0.000 0.570 141 P HA -0.270 nan 4.420 nan 0.000 0.219 141 P C 1.105 178.061 177.300 -0.572 0.000 1.146 141 P CA 1.826 64.721 63.100 -0.341 0.000 0.808 141 P CB 0.232 31.789 31.700 -0.238 0.000 0.779 142 N N -1.082 116.879 118.700 -1.232 0.000 2.521 142 N HA -0.095 4.657 4.740 0.020 0.000 0.188 142 N C 1.549 176.557 175.510 -0.837 0.000 1.146 142 N CA 0.398 52.756 53.050 -1.153 0.000 0.893 142 N CB -0.810 36.649 38.487 -1.713 0.000 0.975 142 N HN 0.275 nan 8.380 nan 0.000 0.451 143 H N -0.681 118.035 119.070 -0.590 0.000 2.387 143 H HA -0.056 4.512 4.556 0.020 0.000 0.299 143 H C 1.330 176.551 175.328 -0.178 0.000 1.090 143 H CA 0.968 56.855 56.048 -0.268 0.000 1.332 143 H CB 0.469 30.251 29.762 0.035 0.000 1.386 143 H HN 0.107 nan 8.280 nan 0.000 0.516 144 K N 0.334 120.725 120.400 -0.014 0.000 2.007 144 K HA -0.011 4.321 4.320 0.020 0.000 0.206 144 K C 2.248 178.818 176.600 -0.051 0.000 1.047 144 K CA 1.051 57.342 56.287 0.007 0.000 0.937 144 K CB -0.587 31.887 32.500 -0.044 0.000 0.718 144 K HN 0.135 nan 8.250 nan 0.000 0.438 145 S N 1.347 116.958 115.700 -0.148 0.000 2.383 145 S HA -0.070 4.412 4.470 0.020 0.000 0.227 145 S C 2.295 176.811 174.600 -0.139 0.000 1.026 145 S CA 1.029 59.147 58.200 -0.136 0.000 0.981 145 S CB -0.458 62.639 63.200 -0.171 0.000 0.818 145 S HN -0.000 nan 8.310 nan 0.000 0.472 146 V N 1.427 121.194 119.914 -0.245 0.000 2.261 146 V HA -0.158 3.974 4.120 0.020 0.000 0.246 146 V C 2.060 178.051 176.094 -0.172 0.000 1.047 146 V CA 1.784 63.918 62.300 -0.277 0.000 1.015 146 V CB -0.821 30.723 31.823 -0.465 0.000 0.642 146 V HN 0.374 nan 8.190 nan 0.000 0.446 147 F N 0.861 120.812 119.950 0.001 0.000 2.134 147 F HA -0.100 4.439 4.527 0.021 0.000 0.299 147 F C 2.323 178.112 175.800 -0.019 0.000 1.097 147 F CA 1.279 59.277 58.000 -0.003 0.000 1.264 147 F CB -1.191 37.798 39.000 -0.020 0.000 1.001 147 F HN 0.207 nan 8.300 nan 0.000 0.479 148 N N -0.166 118.608 118.700 0.124 0.000 2.289 148 N HA -0.131 4.621 4.740 0.020 0.000 0.184 148 N C 1.884 177.413 175.510 0.032 0.000 1.016 148 N CA 1.189 54.271 53.050 0.052 0.000 0.872 148 N CB -0.603 37.890 38.487 0.011 0.000 0.973 148 N HN 0.119 nan 8.380 nan 0.000 0.433 149 S N 0.130 115.842 115.700 0.019 0.000 2.423 149 S HA 0.004 4.485 4.470 0.020 0.000 0.231 149 S C 1.782 176.401 174.600 0.032 0.000 1.014 149 S CA 0.940 59.147 58.200 0.012 0.000 0.965 149 S CB -0.038 63.157 63.200 -0.008 0.000 0.785 149 S HN 0.510 nan 8.310 nan 0.000 0.495 150 A N -0.032 122.824 122.820 0.059 0.000 2.238 150 A HA 0.538 4.870 4.320 0.020 0.000 0.210 150 A C 1.627 179.245 177.584 0.057 0.000 1.179 150 A CA 0.812 52.891 52.037 0.070 0.000 0.827 150 A CB -0.370 18.700 19.000 0.117 0.000 0.856 150 A HN 0.772 nan 8.150 nan 0.000 0.488 151 G N -1.852 106.977 108.800 0.049 0.000 2.179 151 G HA2 -0.147 3.825 3.960 0.020 0.000 0.220 151 G HA3 -0.147 3.825 3.960 0.020 0.000 0.220 151 G C 0.008 174.925 174.900 0.027 0.000 0.990 151 G CA 0.140 45.258 45.100 0.030 0.000 0.646 151 G HN 0.246 nan 8.290 nan 0.000 0.517 155 V N 2.270 122.088 119.914 -0.161 0.000 2.384 155 V HA 0.527 4.659 4.120 0.020 0.000 0.287 155 V C 0.172 176.069 176.094 -0.329 0.000 1.020 155 V CA -0.509 61.658 62.300 -0.222 0.000 0.850 155 V CB 1.529 33.304 31.823 -0.080 0.000 0.987 155 V HN 0.407 nan 8.190 nan 0.000 0.436 156 R N 2.715 122.867 120.500 -0.581 0.000 2.732 156 R HA 0.660 5.011 4.340 0.020 0.000 0.278 156 R C -0.708 175.275 176.300 -0.528 0.000 0.976 156 R CA -0.699 54.961 56.100 -0.732 0.000 0.963 156 R CB 2.183 31.635 30.300 -1.414 0.000 1.150 156 R HN 0.727 nan 8.270 nan 0.000 0.478 157 E N 1.509 121.557 120.200 -0.253 0.000 2.212 157 E HA 0.233 4.595 4.350 0.020 0.000 0.268 157 E C -1.404 175.328 176.600 0.220 0.000 0.902 157 E CA -0.765 55.616 56.400 -0.033 0.000 0.779 157 E CB 1.797 31.462 29.700 -0.058 0.000 1.172 157 E HN 0.423 nan 8.360 nan 0.000 0.409 158 Y N -0.361 120.025 120.300 0.143 0.000 2.446 158 Y HA 0.744 5.306 4.550 0.020 0.000 0.338 158 Y C -0.104 175.866 175.900 0.116 0.000 1.055 158 Y CA -1.520 56.669 58.100 0.148 0.000 1.101 158 Y CB 0.733 39.255 38.460 0.102 0.000 1.221 158 Y HN 0.509 nan 8.280 nan 0.000 0.460 159 A N 2.245 125.222 122.820 0.262 0.000 2.466 159 A HA 0.306 4.638 4.320 0.020 0.000 0.238 159 A C -0.644 177.119 177.584 0.299 0.000 1.074 159 A CA 0.510 52.664 52.037 0.195 0.000 0.774 159 A CB -0.126 18.952 19.000 0.130 0.000 1.015 159 A HN 1.072 nan 8.150 nan 0.000 0.498 160 Y N -0.060 120.282 120.300 0.070 0.000 3.315 160 Y HA 0.206 4.768 4.550 0.020 0.000 0.189 160 Y C -0.433 175.522 175.900 0.092 0.000 0.984 160 Y CA 0.059 58.193 58.100 0.057 0.000 1.679 160 Y CB 0.135 38.535 38.460 -0.101 0.000 1.450 160 Y HN 0.651 nan 8.280 nan 0.000 0.351 161 Y N 3.186 123.523 120.300 0.062 0.000 2.320 161 Y HA 0.373 4.936 4.550 0.020 0.000 0.334 161 Y C -0.455 175.436 175.900 -0.014 0.000 1.055 161 Y CA -1.388 56.711 58.100 -0.002 0.000 1.143 161 Y CB 0.709 39.234 38.460 0.108 0.000 1.193 161 Y HN 0.154 nan 8.280 nan 0.000 0.477 162 D N 5.465 125.660 120.400 -0.343 0.000 2.483 162 D HA 0.219 4.871 4.640 0.020 0.000 0.220 162 D C 0.849 176.656 176.300 -0.820 0.000 1.173 162 D CA 0.443 54.198 54.000 -0.407 0.000 0.964 162 D CB 0.758 41.384 40.800 -0.290 0.000 1.046 162 D HN 0.811 nan 8.370 nan 0.000 0.517 163 A N 4.141 126.566 122.820 -0.657 0.000 1.884 163 A HA -0.227 4.105 4.320 0.020 0.000 0.219 163 A C 1.871 179.024 177.584 -0.717 0.000 1.197 163 A CA 1.273 52.952 52.037 -0.597 0.000 0.637 163 A CB -0.467 18.465 19.000 -0.113 0.000 0.827 163 A HN 0.641 nan 8.150 nan 0.000 0.450 164 E N -1.364 118.551 120.200 -0.476 0.000 2.463 164 E HA -0.153 4.209 4.350 0.020 0.000 0.201 164 E C 0.914 177.221 176.600 -0.488 0.000 1.045 164 E CA 1.089 57.251 56.400 -0.397 0.000 0.872 164 E CB -0.072 29.496 29.700 -0.220 0.000 0.797 164 E HN 0.696 nan 8.360 nan 0.000 0.538 165 N N -1.634 116.681 118.700 -0.641 0.000 2.075 165 N HA 0.004 4.756 4.740 0.020 0.000 0.226 165 N C -0.939 174.327 175.510 -0.405 0.000 1.343 165 N CA 0.029 52.823 53.050 -0.427 0.000 0.881 165 N CB 0.534 38.868 38.487 -0.256 0.000 1.100 165 N HN 0.041 nan 8.380 nan 0.000 0.495 166 H N -0.935 117.855 119.070 -0.466 0.000 2.826 166 H HA -0.147 4.421 4.556 0.020 0.000 0.306 166 H C -0.696 174.531 175.328 -0.169 0.000 1.235 166 H CA 1.106 56.889 56.048 -0.442 0.000 1.150 166 H CB -2.206 27.313 29.762 -0.406 0.000 1.409 166 H HN 0.325 nan 8.280 nan 0.000 0.420 167 T N -2.820 111.600 114.554 -0.223 0.000 2.742 167 T HA 0.579 4.940 4.350 0.020 0.000 0.282 167 T C 0.098 174.752 174.700 -0.077 0.000 1.025 167 T CA -1.270 60.793 62.100 -0.062 0.000 1.020 167 T CB 2.091 70.913 68.868 -0.077 0.000 1.317 167 T HN 0.190 nan 8.240 nan 0.000 0.538 168 L N 1.506 122.671 121.223 -0.096 0.000 2.281 168 L HA 0.310 4.662 4.340 0.020 0.000 0.285 168 L C -0.374 176.423 176.870 -0.121 0.000 1.074 168 L CA -0.343 54.366 54.840 -0.217 0.000 0.817 168 L CB 0.693 42.595 42.059 -0.262 0.000 1.168 168 L HN 0.736 nan 8.230 nan 0.000 0.434 169 D N 4.089 124.417 120.400 -0.119 0.000 2.517 169 D HA -0.025 4.627 4.640 0.020 0.000 0.220 169 D C 0.735 177.052 176.300 0.029 0.000 1.158 169 D CA 0.009 53.982 54.000 -0.044 0.000 0.992 169 D CB 0.362 41.130 40.800 -0.052 0.000 1.058 169 D HN 0.392 nan 8.370 nan 0.000 0.516 170 F N 2.050 121.939 119.950 -0.102 0.000 2.146 170 F HA -0.121 4.418 4.527 0.020 0.000 0.298 170 F C 1.629 177.414 175.800 -0.025 0.000 1.096 170 F CA 1.039 58.996 58.000 -0.072 0.000 1.275 170 F CB 0.029 38.990 39.000 -0.065 0.000 1.008 170 F HN 0.237 nan 8.300 nan 0.000 0.480 171 D N 0.108 120.519 120.400 0.018 0.000 2.127 171 D HA -0.267 4.385 4.640 0.020 0.000 0.190 171 D C 2.338 178.590 176.300 -0.080 0.000 1.000 171 D CA 2.105 56.076 54.000 -0.050 0.000 0.839 171 D CB -0.599 40.200 40.800 -0.002 0.000 0.955 171 D HN 0.293 nan 8.370 nan 0.000 0.446 172 A N 0.122 122.918 122.820 -0.040 0.000 1.940 172 A HA -0.145 4.187 4.320 0.020 0.000 0.219 172 A C 2.192 179.768 177.584 -0.014 0.000 1.176 172 A CA 1.105 53.133 52.037 -0.015 0.000 0.631 172 A CB -0.811 18.194 19.000 0.007 0.000 0.814 172 A HN 0.333 nan 8.150 nan 0.000 0.446 173 L N -0.382 120.810 121.223 -0.052 0.000 1.976 173 L HA -0.168 4.184 4.340 0.020 0.000 0.209 173 L C 2.328 179.102 176.870 -0.160 0.000 1.071 173 L CA 1.453 56.273 54.840 -0.032 0.000 0.746 173 L CB -0.283 41.735 42.059 -0.069 0.000 0.890 173 L HN 0.296 nan 8.230 nan 0.000 0.432 174 I N 0.477 120.859 120.570 -0.313 0.000 2.118 174 I HA -0.344 3.838 4.170 0.020 0.000 0.241 174 I C 2.323 178.374 176.117 -0.110 0.000 1.070 174 I CA 1.590 62.744 61.300 -0.244 0.000 1.327 174 I CB -1.771 36.063 38.000 -0.278 0.000 1.034 174 I HN 0.459 nan 8.210 nan 0.000 0.405 175 N N 0.533 119.184 118.700 -0.081 0.000 2.244 175 N HA -0.101 4.651 4.740 0.020 0.000 0.183 175 N C 1.976 177.477 175.510 -0.014 0.000 1.016 175 N CA 1.214 54.244 53.050 -0.033 0.000 0.866 175 N CB 0.041 38.517 38.487 -0.018 0.000 0.980 175 N HN 0.297 nan 8.380 nan 0.000 0.430 176 S N 1.287 116.985 115.700 -0.003 0.000 2.356 176 S HA 0.016 4.498 4.470 0.020 0.000 0.223 176 S C 2.056 176.623 174.600 -0.055 0.000 1.032 176 S CA 0.554 58.783 58.200 0.049 0.000 1.005 176 S CB -0.166 63.119 63.200 0.141 0.000 0.867 176 S HN 0.284 nan 8.310 nan 0.000 0.449 177 L N 1.834 122.950 121.223 -0.179 0.000 2.275 177 L HA -0.051 4.301 4.340 0.020 0.000 0.215 177 L C 1.675 178.415 176.870 -0.215 0.000 1.119 177 L CA 0.533 55.112 54.840 -0.434 0.000 0.790 177 L CB -0.562 41.166 42.059 -0.552 0.000 0.919 177 L HN 0.263 nan 8.230 nan 0.000 0.443 178 N N 0.554 119.227 118.700 -0.045 0.000 2.430 178 N HA -0.187 4.565 4.740 0.020 0.000 0.186 178 N C 1.208 176.715 175.510 -0.005 0.000 1.032 178 N CA 1.002 54.069 53.050 0.030 0.000 0.893 178 N CB -0.052 38.445 38.487 0.016 0.000 0.957 178 N HN 0.499 nan 8.380 nan 0.000 0.442 179 E N -0.273 119.877 120.200 -0.084 0.000 2.489 179 E HA 0.179 4.541 4.350 0.020 0.000 0.193 179 E C 0.125 176.633 176.600 -0.153 0.000 1.057 179 E CA -0.223 56.163 56.400 -0.023 0.000 0.866 179 E CB 0.342 30.128 29.700 0.142 0.000 0.916 179 E HN 0.214 nan 8.360 nan 0.000 0.500 180 A N 1.384 123.912 122.820 -0.487 0.000 2.328 180 A HA 0.239 4.571 4.320 0.020 0.000 0.284 180 A C -0.088 177.550 177.584 0.090 0.000 1.160 180 A CA -0.374 51.265 52.037 -0.663 0.000 0.818 180 A CB 0.536 18.633 19.000 -1.504 0.000 1.087 180 A HN 0.031 nan 8.150 nan 0.000 0.504 181 Q N 0.816 120.721 119.800 0.174 0.000 2.312 181 Q HA 0.537 4.889 4.340 0.020 0.000 0.236 181 Q C 0.349 176.494 176.000 0.242 0.000 0.965 181 Q CA 0.114 56.033 55.803 0.193 0.000 0.894 181 Q CB 1.242 30.082 28.738 0.169 0.000 1.225 181 Q HN 0.937 nan 8.270 nan 0.000 0.478 182 A N 1.058 123.950 122.820 0.120 0.000 2.522 182 A HA 0.441 4.773 4.320 0.020 0.000 0.256 182 A C 0.984 178.640 177.584 0.120 0.000 1.086 182 A CA 0.754 52.834 52.037 0.072 0.000 0.763 182 A CB -0.881 18.119 19.000 -0.001 0.000 1.024 182 A HN 0.972 nan 8.150 nan 0.000 0.502 183 G N 2.399 111.294 108.800 0.159 0.000 2.184 183 G HA2 -0.159 3.813 3.960 0.020 0.000 0.206 183 G HA3 -0.159 3.813 3.960 0.020 0.000 0.206 183 G C -0.264 174.740 174.900 0.174 0.000 0.995 183 G CA 0.402 45.587 45.100 0.142 0.000 0.651 183 G HN 1.198 nan 8.290 nan 0.000 0.511 184 D N -0.197 120.346 120.400 0.238 0.000 2.442 184 D HA 0.623 5.275 4.640 0.020 0.000 0.254 184 D C 0.233 176.651 176.300 0.197 0.000 1.069 184 D CA -0.907 53.221 54.000 0.213 0.000 1.017 184 D CB 1.303 42.270 40.800 0.277 0.000 1.172 184 D HN 0.312 nan 8.370 nan 0.000 0.561 185 V N 0.295 120.296 119.914 0.146 0.000 2.498 185 V HA 0.377 4.509 4.120 0.020 0.000 0.279 185 V C -0.049 176.061 176.094 0.026 0.000 1.048 185 V CA -0.712 61.630 62.300 0.069 0.000 0.967 185 V CB 1.233 33.034 31.823 -0.037 0.000 0.988 185 V HN 0.438 nan 8.190 nan 0.000 0.473 186 V N 5.811 125.666 119.914 -0.098 0.000 2.459 186 V HA 0.389 4.521 4.120 0.020 0.000 0.295 186 V C -0.256 175.625 176.094 -0.355 0.000 1.029 186 V CA -0.699 61.412 62.300 -0.314 0.000 0.874 186 V CB 1.869 33.291 31.823 -0.669 0.000 0.985 186 V HN 0.621 nan 8.190 nan 0.000 0.438 187 L N 5.619 126.652 121.223 -0.318 0.000 2.265 187 L HA 0.577 4.929 4.340 0.020 0.000 0.288 187 L C -1.156 175.496 176.870 -0.364 0.000 1.058 187 L CA 0.256 54.942 54.840 -0.256 0.000 0.809 187 L CB 0.656 42.605 42.059 -0.183 0.000 1.179 187 L HN 0.466 nan 8.230 nan 0.000 0.429 188 F N 3.885 123.690 119.950 -0.242 0.000 2.443 188 F HA 0.415 4.954 4.527 0.019 0.000 0.335 188 F C 0.749 176.507 175.800 -0.070 0.000 1.104 188 F CA -0.587 57.264 58.000 -0.248 0.000 1.013 188 F CB 1.028 39.487 39.000 -0.900 0.000 1.136 188 F HN 0.413 nan 8.300 nan 0.000 0.470 189 H N 2.239 121.503 119.070 0.323 0.000 2.668 189 H HA 0.138 4.706 4.556 0.020 0.000 0.303 189 H C 1.058 176.704 175.328 0.530 0.000 1.074 189 H CA 0.182 56.460 56.048 0.384 0.000 1.406 189 H CB 1.473 31.463 29.762 0.380 0.000 1.442 189 H HN 0.946 nan 8.280 nan 0.000 0.482 190 G N 3.251 112.419 108.800 0.613 0.000 2.476 190 G HA2 -0.202 3.770 3.960 0.020 0.000 0.218 190 G HA3 -0.202 3.770 3.960 0.020 0.000 0.218 190 G C 0.540 175.802 174.900 0.604 0.000 1.164 190 G CA 1.230 46.587 45.100 0.429 0.000 0.768 190 G HN 0.755 nan 8.290 nan 0.000 0.560 191 C N -5.107 114.625 119.300 0.719 0.000 3.321 191 C HA 0.535 5.007 4.460 0.020 0.000 0.329 191 C C 0.374 175.661 174.990 0.496 0.000 1.394 191 C CA -1.024 58.348 59.018 0.590 0.000 1.291 191 C CB 0.743 28.799 27.740 0.526 0.000 1.606 191 C HN 0.987 nan 8.230 nan 0.000 0.463 192 C N 2.113 121.621 119.300 0.347 0.000 3.514 192 C HA -0.130 4.342 4.460 0.020 0.000 0.286 192 C C 0.604 175.717 174.990 0.205 0.000 1.302 192 C CA 1.084 60.209 59.018 0.177 0.000 2.239 192 C CB -3.357 24.359 27.740 -0.039 0.000 1.429 192 C HN 1.251 nan 8.230 nan 0.000 0.565 193 H N 1.823 121.001 119.070 0.180 0.000 3.094 193 H HA 0.051 4.619 4.556 0.020 0.000 0.320 193 H C 0.482 175.809 175.328 -0.002 0.000 1.000 193 H CA 1.235 57.305 56.048 0.037 0.000 1.413 193 H CB 0.527 30.225 29.762 -0.107 0.000 1.405 193 H HN 0.709 nan 8.280 nan 0.000 0.586 194 N N 6.954 125.428 118.700 -0.375 0.000 2.469 194 N HA 0.161 4.913 4.740 0.020 0.000 0.253 194 N C -2.288 172.923 175.510 -0.498 0.000 0.970 194 N CA -2.284 50.636 53.050 -0.217 0.000 0.940 194 N CB 1.409 39.956 38.487 0.100 0.000 1.128 194 N HN 0.424 nan 8.380 nan 0.000 0.503 195 P HA 0.164 nan 4.420 nan 0.000 0.282 195 P C 0.471 177.500 177.300 -0.452 0.000 1.373 195 P CA 0.144 62.977 63.100 -0.446 0.000 1.001 195 P CB 0.331 31.747 31.700 -0.472 0.000 1.489 196 T N -5.115 109.247 114.554 -0.319 0.000 3.054 196 T HA 0.240 4.602 4.350 0.020 0.000 0.259 196 T C 1.706 176.427 174.700 0.036 0.000 1.092 196 T CA 0.996 62.903 62.100 -0.322 0.000 1.121 196 T CB -1.044 67.587 68.868 -0.395 0.000 0.912 196 T HN 0.140 nan 8.240 nan 0.000 0.489 197 G N 1.216 110.092 108.800 0.127 0.000 2.175 197 G HA2 -0.232 3.740 3.960 0.020 0.000 0.265 197 G HA3 -0.232 3.740 3.960 0.020 0.000 0.265 197 G C -0.069 174.953 174.900 0.203 0.000 0.979 197 G CA 0.370 45.568 45.100 0.163 0.000 0.663 197 G HN 0.629 nan 8.290 nan 0.000 0.533 198 I N 1.554 122.261 120.570 0.230 0.000 2.359 198 I HA 0.522 4.704 4.170 0.020 0.000 0.294 198 I C -0.505 175.756 176.117 0.240 0.000 0.987 198 I CA -0.634 60.793 61.300 0.212 0.000 1.225 198 I CB 1.619 39.741 38.000 0.203 0.000 1.366 198 I HN -0.040 nan 8.210 nan 0.000 0.466 199 D N 6.848 127.357 120.400 0.182 0.000 2.419 199 D HA 0.479 5.131 4.640 0.020 0.000 0.234 199 D C -2.491 173.794 176.300 -0.024 0.000 1.014 199 D CA -1.444 52.665 54.000 0.181 0.000 0.919 199 D CB 1.498 42.467 40.800 0.281 0.000 1.366 199 D HN 0.138 nan 8.370 nan 0.000 0.490 200 P HA 0.165 nan 4.420 nan 0.000 0.275 200 P C 0.092 177.214 177.300 -0.296 0.000 1.228 200 P CA -0.318 62.481 63.100 -0.502 0.000 0.786 200 P CB 0.478 31.568 31.700 -1.016 0.000 0.927 201 T N -0.047 114.392 114.554 -0.190 0.000 2.698 201 T HA 0.050 4.412 4.350 0.020 0.000 0.295 201 T C 1.082 175.853 174.700 0.118 0.000 1.007 201 T CA -0.447 61.647 62.100 -0.011 0.000 0.980 201 T CB 0.135 68.970 68.868 -0.055 0.000 1.036 201 T HN 0.166 nan 8.240 nan 0.000 0.526 202 L N 0.182 121.517 121.223 0.187 0.000 2.056 202 L HA 0.090 4.442 4.340 0.020 0.000 0.207 202 L C 2.722 179.698 176.870 0.176 0.000 1.078 202 L CA 1.821 56.814 54.840 0.254 0.000 0.749 202 L CB -1.171 40.987 42.059 0.166 0.000 0.901 202 L HN 0.917 nan 8.230 nan 0.000 0.433 203 E N -0.901 119.342 120.200 0.071 0.000 2.070 203 E HA -0.298 4.064 4.350 0.020 0.000 0.197 203 E C 2.145 178.744 176.600 -0.003 0.000 1.004 203 E CA 1.824 58.242 56.400 0.029 0.000 0.805 203 E CB -0.090 29.601 29.700 -0.016 0.000 0.744 203 E HN 0.652 nan 8.360 nan 0.000 0.451 204 Q N -0.929 118.788 119.800 -0.139 0.000 2.124 204 Q HA -0.181 4.171 4.340 0.020 0.000 0.202 204 Q C 1.888 177.887 176.000 -0.001 0.000 0.977 204 Q CA 1.351 56.955 55.803 -0.333 0.000 0.850 204 Q CB -0.190 28.062 28.738 -0.810 0.000 0.901 204 Q HN 0.467 nan 8.270 nan 0.000 0.429 205 W N 1.689 123.024 121.300 0.058 0.000 2.381 205 W HA -0.170 4.502 4.660 0.020 0.000 0.301 205 W C 2.374 179.007 176.519 0.191 0.000 1.205 205 W CA 0.892 58.348 57.345 0.185 0.000 1.285 205 W CB 0.161 29.732 29.460 0.185 0.000 1.133 205 W HN 0.215 nan 8.180 nan 0.000 0.521 206 Q N -1.005 118.996 119.800 0.336 0.000 2.230 206 Q HA -0.103 4.249 4.340 0.020 0.000 0.202 206 Q C 1.787 177.870 176.000 0.138 0.000 0.963 206 Q CA 1.636 57.546 55.803 0.179 0.000 0.866 206 Q CB -0.948 27.855 28.738 0.110 0.000 0.931 206 Q HN 0.193 nan 8.270 nan 0.000 0.452 207 T N 2.339 117.000 114.554 0.179 0.000 2.708 207 T HA -0.076 4.286 4.350 0.020 0.000 0.266 207 T C 1.927 176.774 174.700 0.245 0.000 1.037 207 T CA 0.977 63.199 62.100 0.203 0.000 1.146 207 T CB -0.205 68.838 68.868 0.293 0.000 0.865 207 T HN 0.181 nan 8.240 nan 0.000 0.435 208 L N 0.688 122.131 121.223 0.366 0.000 2.201 208 L HA -0.030 4.322 4.340 0.020 0.000 0.212 208 L C 2.934 179.897 176.870 0.155 0.000 1.105 208 L CA 0.839 55.916 54.840 0.396 0.000 0.775 208 L CB -0.627 41.736 42.059 0.505 0.000 0.913 208 L HN 0.235 nan 8.230 nan 0.000 0.440 209 A N -0.265 122.473 122.820 -0.138 0.000 1.873 209 A HA -0.176 4.156 4.320 0.020 0.000 0.215 209 A C 2.305 179.748 177.584 -0.235 0.000 1.186 209 A CA 1.080 52.762 52.037 -0.593 0.000 0.616 209 A CB -0.282 18.461 19.000 -0.429 0.000 0.823 209 A HN 0.381 nan 8.150 nan 0.000 0.442 210 Q N -0.505 119.231 119.800 -0.107 0.000 2.020 210 Q HA -0.170 4.182 4.340 0.020 0.000 0.202 210 Q C 2.084 178.017 176.000 -0.111 0.000 0.982 210 Q CA 1.454 57.197 55.803 -0.101 0.000 0.838 210 Q CB -1.031 27.680 28.738 -0.046 0.000 0.899 210 Q HN 0.538 nan 8.270 nan 0.000 0.423 211 L N 0.994 122.191 121.223 -0.044 0.000 2.131 211 L HA -0.115 4.237 4.340 0.020 0.000 0.210 211 L C 2.444 179.147 176.870 -0.278 0.000 1.092 211 L CA 1.828 56.606 54.840 -0.104 0.000 0.759 211 L CB -0.751 41.335 42.059 0.045 0.000 0.903 211 L HN 0.165 nan 8.230 nan 0.000 0.435 212 S N -1.328 114.366 115.700 -0.011 0.000 2.368 212 S HA -0.129 4.353 4.470 0.020 0.000 0.224 212 S C 2.008 176.559 174.600 -0.081 0.000 1.029 212 S CA 1.451 59.741 58.200 0.151 0.000 0.988 212 S CB -0.468 63.134 63.200 0.670 0.000 0.838 212 S HN 0.472 nan 8.310 nan 0.000 0.462 213 V N -0.488 119.276 119.914 -0.250 0.000 2.548 213 V HA 0.038 4.170 4.120 0.020 0.000 0.249 213 V C 2.077 178.014 176.094 -0.262 0.000 1.055 213 V CA 1.723 63.824 62.300 -0.331 0.000 1.065 213 V CB -1.048 30.519 31.823 -0.426 0.000 0.681 213 V HN 0.395 nan 8.190 nan 0.000 0.462 214 E N 0.567 120.601 120.200 -0.277 0.000 2.110 214 E HA -0.145 4.217 4.350 0.020 0.000 0.193 214 E C 2.091 178.482 176.600 -0.348 0.000 0.988 214 E CA 1.355 57.596 56.400 -0.263 0.000 0.804 214 E CB -0.082 29.474 29.700 -0.241 0.000 0.745 214 E HN 0.606 nan 8.360 nan 0.000 0.458 215 K N -0.903 119.145 120.400 -0.587 0.000 2.393 215 K HA 0.072 4.404 4.320 0.020 0.000 0.193 215 K C 0.744 176.991 176.600 -0.587 0.000 1.026 215 K CA 0.543 56.380 56.287 -0.751 0.000 1.064 215 K CB 1.025 32.636 32.500 -1.483 0.000 0.833 215 K HN 0.213 nan 8.250 nan 0.000 0.521 216 G N 1.861 110.433 108.800 -0.379 0.000 2.182 216 G HA2 -0.173 3.799 3.960 0.020 0.000 0.248 216 G HA3 -0.173 3.799 3.960 0.020 0.000 0.248 216 G C -0.460 174.472 174.900 0.054 0.000 1.042 216 G CA -0.321 44.708 45.100 -0.119 0.000 0.775 216 G HN 0.133 nan 8.290 nan 0.000 0.501 217 W N -0.350 121.002 121.300 0.087 0.000 2.261 217 W HA 0.621 5.293 4.660 0.020 0.000 0.323 217 W C 0.661 177.287 176.519 0.178 0.000 1.243 217 W CA -1.437 55.967 57.345 0.098 0.000 1.210 217 W CB 0.564 30.076 29.460 0.087 0.000 1.149 217 W HN 0.115 nan 8.180 nan 0.000 0.562 218 L N 6.221 127.664 121.223 0.366 0.000 2.265 218 L HA 0.368 4.720 4.340 0.020 0.000 0.288 218 L C -2.245 174.803 176.870 0.295 0.000 1.058 218 L CA -1.719 53.304 54.840 0.305 0.000 0.809 218 L CB 1.336 43.531 42.059 0.227 0.000 1.179 218 L HN 0.020 nan 8.230 nan 0.000 0.429 219 P HA 0.211 nan 4.420 nan 0.000 0.285 219 P C -1.095 176.366 177.300 0.269 0.000 1.259 219 P CA -0.520 62.781 63.100 0.335 0.000 0.794 219 P CB 0.996 32.957 31.700 0.436 0.000 0.940 220 L N 5.226 126.546 121.223 0.163 0.000 2.316 220 L HA 0.505 4.857 4.340 0.020 0.000 0.280 220 L C -1.402 175.530 176.870 0.103 0.000 1.006 220 L CA -0.604 54.335 54.840 0.164 0.000 0.836 220 L CB -0.088 42.024 42.059 0.087 0.000 1.221 220 L HN 0.251 nan 8.230 nan 0.000 0.418 221 F N 2.964 122.963 119.950 0.081 0.000 2.420 221 F HA 0.312 4.851 4.527 0.019 0.000 0.342 221 F C 0.546 176.403 175.800 0.095 0.000 1.113 221 F CA -0.567 57.464 58.000 0.051 0.000 1.059 221 F CB 1.309 40.237 39.000 -0.121 0.000 1.128 221 F HN 0.399 nan 8.300 nan 0.000 0.475 222 D N 3.600 124.135 120.400 0.225 0.000 2.373 222 D HA 0.184 4.836 4.640 0.020 0.000 0.227 222 D C -1.410 175.077 176.300 0.310 0.000 1.091 222 D CA -0.108 54.013 54.000 0.203 0.000 0.840 222 D CB 0.297 41.162 40.800 0.108 0.000 1.060 222 D HN 0.193 nan 8.370 nan 0.000 0.502 223 F N 3.580 123.567 119.950 0.061 0.000 2.564 223 F HA 0.499 5.039 4.527 0.022 0.000 0.361 223 F C 0.357 176.105 175.800 -0.087 0.000 1.161 223 F CA -1.200 56.825 58.000 0.042 0.000 1.198 223 F CB 0.834 39.847 39.000 0.021 0.000 1.424 223 F HN 0.443 nan 8.300 nan 0.000 0.517 224 A N 2.917 125.665 122.820 -0.121 0.000 2.252 224 A HA 0.156 4.488 4.320 0.020 0.000 0.213 224 A C -0.094 177.152 177.584 -0.563 0.000 1.188 224 A CA 0.460 52.219 52.037 -0.464 0.000 0.863 224 A CB -0.191 18.339 19.000 -0.783 0.000 0.893 224 A HN 0.487 nan 8.150 nan 0.000 0.495 225 Y N 0.235 120.493 120.300 -0.069 0.000 2.634 225 Y HA 0.316 4.878 4.550 0.020 0.000 0.292 225 Y C 0.499 176.432 175.900 0.056 0.000 0.996 225 Y CA -0.841 57.304 58.100 0.077 0.000 1.165 225 Y CB -0.040 38.446 38.460 0.044 0.000 1.194 225 Y HN 0.354 nan 8.280 nan 0.000 0.585 226 Q N 0.560 120.216 119.800 -0.239 0.000 2.289 226 Q HA 0.369 4.721 4.340 0.020 0.000 0.273 226 Q C 1.134 177.079 176.000 -0.093 0.000 1.029 226 Q CA 1.428 57.016 55.803 -0.357 0.000 0.896 226 Q CB 0.471 28.781 28.738 -0.713 0.000 1.182 226 Q HN 0.819 nan 8.270 nan 0.000 0.385 227 G N 3.189 111.940 108.800 -0.081 0.000 2.284 227 G HA2 -0.273 3.699 3.960 0.020 0.000 0.216 227 G HA3 -0.273 3.699 3.960 0.020 0.000 0.216 227 G C 0.245 174.954 174.900 -0.318 0.000 1.009 227 G CA 0.118 45.065 45.100 -0.255 0.000 0.625 227 G HN 0.654 nan 8.290 nan 0.000 0.501 228 F N 1.656 121.599 119.950 -0.011 0.000 2.743 228 F HA 0.560 5.098 4.527 0.018 0.000 0.297 228 F C 2.559 178.363 175.800 0.007 0.000 1.131 228 F CA 1.311 59.305 58.000 -0.011 0.000 1.426 228 F CB 0.192 39.200 39.000 0.013 0.000 1.116 228 F HN 0.387 nan 8.300 nan 0.000 0.583 229 A N 0.134 123.072 122.820 0.198 0.000 1.887 229 A HA 0.159 4.490 4.320 0.020 0.000 0.210 229 A C 2.047 179.690 177.584 0.098 0.000 1.221 229 A CA 0.870 53.002 52.037 0.157 0.000 0.635 229 A CB 0.002 19.122 19.000 0.200 0.000 0.881 229 A HN 0.271 nan 8.150 nan 0.000 0.456 230 R N -2.888 117.655 120.500 0.072 0.000 2.650 230 R HA 0.386 4.738 4.340 0.020 0.000 0.212 230 R C 0.458 176.750 176.300 -0.013 0.000 0.904 230 R CA 0.593 56.714 56.100 0.035 0.000 1.021 230 R CB 1.453 31.789 30.300 0.060 0.000 1.519 230 R HN 0.642 nan 8.270 nan 0.000 0.639 234 E N 1.184 121.394 120.200 0.015 0.000 2.058 234 E HA -0.201 4.161 4.350 0.020 0.000 0.194 234 E C 1.651 178.277 176.600 0.044 0.000 0.997 234 E CA 1.845 58.262 56.400 0.029 0.000 0.801 234 E CB 0.233 29.942 29.700 0.014 0.000 0.746 234 E HN 0.471 nan 8.360 nan 0.000 0.450 235 E N 0.718 120.944 120.200 0.044 0.000 2.204 235 E HA -0.116 4.246 4.350 0.020 0.000 0.194 235 E C 1.498 178.161 176.600 0.104 0.000 0.989 235 E CA 0.898 57.335 56.400 0.063 0.000 0.824 235 E CB -0.100 29.634 29.700 0.056 0.000 0.756 235 E HN 0.177 nan 8.360 nan 0.000 0.477 236 D N -0.242 120.240 120.400 0.137 0.000 2.317 236 D HA 0.020 4.672 4.640 0.020 0.000 0.211 236 D C 1.236 177.723 176.300 0.311 0.000 0.966 236 D CA 0.936 55.081 54.000 0.243 0.000 0.876 236 D CB 0.008 40.959 40.800 0.251 0.000 0.927 236 D HN 0.200 nan 8.370 nan 0.000 0.519 237 A N 0.139 123.083 122.820 0.207 0.000 2.275 237 A HA 0.033 4.365 4.320 0.020 0.000 0.212 237 A C 1.846 179.334 177.584 -0.159 0.000 1.201 237 A CA 0.128 52.193 52.037 0.048 0.000 0.843 237 A CB -0.223 18.817 19.000 0.067 0.000 0.873 237 A HN 0.076 nan 8.150 nan 0.000 0.492 238 E N 0.104 120.251 120.200 -0.087 0.000 2.085 238 E HA -0.173 4.189 4.350 0.020 0.000 0.194 238 E C 2.032 178.475 176.600 -0.262 0.000 0.994 238 E CA 1.354 57.693 56.400 -0.102 0.000 0.801 238 E CB -0.255 29.446 29.700 0.002 0.000 0.743 238 E HN 0.565 nan 8.360 nan 0.000 0.453 239 G N 0.807 109.257 108.800 -0.583 0.000 2.404 239 G HA2 -0.245 3.727 3.960 0.020 0.000 0.215 239 G HA3 -0.245 3.727 3.960 0.020 0.000 0.215 239 G C 1.484 175.805 174.900 -0.965 0.000 1.174 239 G CA 0.724 45.060 45.100 -1.275 0.000 0.780 239 G HN 0.277 nan 8.290 nan 0.000 0.537 240 L N 0.654 121.225 121.223 -1.086 0.000 2.046 240 L HA 0.045 4.397 4.340 0.020 0.000 0.208 240 L C 2.813 179.385 176.870 -0.497 0.000 1.077 240 L CA 1.666 55.772 54.840 -1.224 0.000 0.747 240 L CB -0.430 40.811 42.059 -1.363 0.000 0.896 240 L HN 0.106 nan 8.230 nan 0.000 0.432 241 R N -0.486 119.842 120.500 -0.286 0.000 2.092 241 R HA -0.048 4.304 4.340 0.020 0.000 0.231 241 R C 2.244 178.536 176.300 -0.013 0.000 1.119 241 R CA 1.149 57.212 56.100 -0.061 0.000 0.970 241 R CB -0.663 29.618 30.300 -0.031 0.000 0.864 241 R HN 0.534 nan 8.270 nan 0.000 0.440 242 A N 0.779 123.586 122.820 -0.022 0.000 1.902 242 A HA -0.166 4.166 4.320 0.020 0.000 0.217 242 A C 1.870 179.519 177.584 0.109 0.000 1.181 242 A CA 1.208 53.277 52.037 0.052 0.000 0.623 242 A CB -0.563 18.494 19.000 0.094 0.000 0.818 242 A HN 0.185 nan 8.150 nan 0.000 0.443 243 F N -0.018 119.894 119.950 -0.063 0.000 2.186 243 F HA -0.022 4.517 4.527 0.020 0.000 0.299 243 F C 2.621 178.485 175.800 0.106 0.000 1.090 243 F CA 1.010 59.045 58.000 0.058 0.000 1.307 243 F CB -0.267 38.685 39.000 -0.079 0.000 1.019 243 F HN 0.248 nan 8.300 nan 0.000 0.489 244 A N -0.835 122.085 122.820 0.168 0.000 2.208 244 A HA 0.292 4.624 4.320 0.020 0.000 0.209 244 A C 2.187 179.799 177.584 0.047 0.000 1.161 244 A CA 0.921 53.019 52.037 0.101 0.000 0.782 244 A CB -0.926 18.107 19.000 0.055 0.000 0.816 244 A HN 0.247 nan 8.150 nan 0.000 0.477 245 A N -0.801 122.047 122.820 0.047 0.000 1.970 245 A HA 0.115 4.447 4.320 0.020 0.000 0.216 245 A C 1.920 179.504 177.584 0.001 0.000 1.170 245 A CA 1.615 53.658 52.037 0.010 0.000 0.645 245 A CB -0.277 18.727 19.000 0.006 0.000 0.816 245 A HN 0.447 nan 8.150 nan 0.000 0.447 246 M N -0.917 118.692 119.600 0.016 0.000 2.516 246 M HA 0.179 4.671 4.480 0.020 0.000 0.259 246 M C 0.382 176.605 176.300 -0.129 0.000 1.146 246 M CA 0.611 55.862 55.300 -0.081 0.000 1.122 246 M CB 0.155 32.651 32.600 -0.172 0.000 1.341 246 M HN 0.291 nan 8.290 nan 0.000 0.478 247 H N 0.271 119.337 119.070 -0.006 0.000 2.483 247 H HA 0.294 4.862 4.556 0.020 0.000 0.338 247 H C 0.327 175.671 175.328 0.027 0.000 1.152 247 H CA -0.377 55.691 56.048 0.034 0.000 1.264 247 H CB 1.367 31.202 29.762 0.122 0.000 1.510 247 H HN -0.050 nan 8.280 nan 0.000 0.530 248 K N 1.287 121.762 120.400 0.126 0.000 2.356 248 K HA 0.099 4.431 4.320 0.020 0.000 0.195 248 K C -0.032 176.637 176.600 0.116 0.000 1.037 248 K CA 0.585 56.921 56.287 0.081 0.000 1.014 248 K CB 0.646 33.176 32.500 0.049 0.000 0.815 248 K HN 0.669 nan 8.250 nan 0.000 0.507 249 E N 0.590 120.900 120.200 0.184 0.000 2.314 249 E HA 0.576 4.938 4.350 0.020 0.000 0.272 249 E C -0.943 175.790 176.600 0.221 0.000 0.884 249 E CA -0.525 55.983 56.400 0.179 0.000 0.753 249 E CB 2.363 32.170 29.700 0.179 0.000 1.213 249 E HN -0.117 nan 8.360 nan 0.000 0.432 250 L N 1.580 122.924 121.223 0.201 0.000 2.622 250 L HA 0.635 4.986 4.340 0.020 0.000 0.258 250 L C -1.146 175.856 176.870 0.220 0.000 0.996 250 L CA -0.924 54.050 54.840 0.222 0.000 0.858 250 L CB 1.602 43.791 42.059 0.215 0.000 1.449 250 L HN 0.473 nan 8.230 nan 0.000 0.411 251 I N 1.812 122.528 120.570 0.242 0.000 2.533 251 I HA 0.628 4.810 4.170 0.020 0.000 0.290 251 I C -1.110 175.147 176.117 0.234 0.000 1.056 251 I CA -0.978 60.454 61.300 0.219 0.000 1.057 251 I CB 2.592 40.728 38.000 0.228 0.000 1.240 251 I HN 0.344 nan 8.210 nan 0.000 0.423 252 V N 5.495 125.523 119.914 0.190 0.000 2.588 252 V HA 0.870 5.002 4.120 0.020 0.000 0.304 252 V C -0.753 175.430 176.094 0.149 0.000 1.042 252 V CA -0.209 62.199 62.300 0.180 0.000 0.877 252 V CB 1.782 33.649 31.823 0.073 0.000 0.996 252 V HN 0.804 nan 8.190 nan 0.000 0.425 253 A N 5.257 128.179 122.820 0.170 0.000 2.256 253 A HA 0.872 5.204 4.320 0.020 0.000 0.317 253 A C 0.089 177.729 177.584 0.093 0.000 1.318 253 A CA 0.088 52.205 52.037 0.134 0.000 0.894 253 A CB 0.694 19.793 19.000 0.165 0.000 1.165 253 A HN 1.618 nan 8.150 nan 0.000 0.525 254 S N 1.399 117.102 115.700 0.005 0.000 2.638 254 S HA 0.881 5.363 4.470 0.020 0.000 0.302 254 S C -0.253 174.208 174.600 -0.232 0.000 1.096 254 S CA -0.272 57.860 58.200 -0.114 0.000 0.953 254 S CB 1.767 64.849 63.200 -0.198 0.000 1.107 254 S HN 1.595 nan 8.310 nan 0.000 0.503 255 S N 0.077 115.561 115.700 -0.361 0.000 2.549 255 S HA 0.606 5.088 4.470 0.020 0.000 0.280 255 S C -1.447 172.906 174.600 -0.412 0.000 1.109 255 S CA -0.635 57.371 58.200 -0.324 0.000 0.905 255 S CB 0.926 63.987 63.200 -0.230 0.000 1.081 255 S HN 0.692 nan 8.310 nan 0.000 0.477 256 Y N 2.080 122.356 120.300 -0.041 0.000 2.555 256 Y HA 0.334 4.898 4.550 0.024 0.000 0.259 256 Y C 2.199 178.080 175.900 -0.032 0.000 1.179 256 Y CA -0.234 57.872 58.100 0.010 0.000 1.230 256 Y CB 0.068 38.478 38.460 -0.083 0.000 1.146 256 Y HN 0.628 nan 8.280 nan 0.000 0.526 257 S N 0.329 116.021 115.700 -0.012 0.000 2.359 257 S HA -0.200 4.282 4.470 0.020 0.000 0.224 257 S C 1.818 176.179 174.600 -0.399 0.000 1.035 257 S CA 1.799 59.905 58.200 -0.156 0.000 1.018 257 S CB 0.009 63.166 63.200 -0.072 0.000 0.876 257 S HN 0.401 nan 8.310 nan 0.000 0.448 258 K N 1.681 121.972 120.400 -0.182 0.000 2.168 258 K HA 0.121 4.453 4.320 0.020 0.000 0.201 258 K C 1.675 178.416 176.600 0.234 0.000 1.049 258 K CA 0.993 57.235 56.287 -0.075 0.000 0.974 258 K CB -0.226 32.255 32.500 -0.032 0.000 0.792 258 K HN 0.569 nan 8.250 nan 0.000 0.463 259 N N -0.408 118.510 118.700 0.363 0.000 2.515 259 N HA -0.061 4.691 4.740 0.020 0.000 0.185 259 N C 0.492 176.151 175.510 0.247 0.000 1.109 259 N CA 0.560 53.783 53.050 0.288 0.000 0.903 259 N CB 0.098 38.728 38.487 0.239 0.000 0.969 259 N HN 0.056 nan 8.380 nan 0.000 0.450 260 F N 0.194 120.229 119.950 0.142 0.000 2.688 260 F HA 0.383 4.919 4.527 0.015 0.000 0.310 260 F C 1.432 177.206 175.800 -0.043 0.000 1.098 260 F CA -0.184 57.857 58.000 0.070 0.000 1.228 260 F CB 0.772 39.688 39.000 -0.140 0.000 1.042 260 F HN 0.091 nan 8.300 nan 0.000 0.557 261 G N 1.407 110.178 108.800 -0.049 0.000 2.283 261 G HA2 -0.313 3.659 3.960 0.020 0.000 0.280 261 G HA3 -0.313 3.659 3.960 0.020 0.000 0.280 261 G C 0.598 175.366 174.900 -0.221 0.000 1.029 261 G CA 0.381 45.337 45.100 -0.240 0.000 0.840 261 G HN 0.434 nan 8.290 nan 0.000 0.505 262 L N -0.509 120.568 121.223 -0.243 0.000 2.848 262 L HA 0.265 4.617 4.340 0.020 0.000 0.240 262 L C 2.136 178.980 176.870 -0.042 0.000 1.232 262 L CA -0.735 54.062 54.840 -0.073 0.000 1.031 262 L CB -0.280 41.758 42.059 -0.035 0.000 1.338 262 L HN 0.309 nan 8.230 nan 0.000 0.509 263 Y N 0.931 121.274 120.300 0.073 0.000 2.073 263 Y HA -0.392 4.169 4.550 0.018 0.000 0.270 263 Y C 2.408 178.322 175.900 0.024 0.000 1.226 263 Y CA 2.074 60.198 58.100 0.041 0.000 1.117 263 Y CB -0.686 37.799 38.460 0.041 0.000 0.939 263 Y HN 0.553 nan 8.280 nan 0.000 0.504 264 N N -0.706 118.111 118.700 0.195 0.000 2.322 264 N HA -0.049 4.703 4.740 0.020 0.000 0.194 264 N C 0.717 176.262 175.510 0.059 0.000 1.126 264 N CA 0.549 53.664 53.050 0.109 0.000 0.845 264 N CB -0.157 38.387 38.487 0.096 0.000 0.976 264 N HN 0.330 nan 8.380 nan 0.000 0.475 265 E N 0.717 120.946 120.200 0.049 0.000 2.452 265 E HA 0.086 4.448 4.350 0.020 0.000 0.197 265 E C -0.287 176.300 176.600 -0.022 0.000 1.022 265 E CA -0.029 56.384 56.400 0.021 0.000 0.890 265 E CB 0.181 29.901 29.700 0.034 0.000 0.918 265 E HN 0.141 nan 8.360 nan 0.000 0.496 266 R N -0.251 120.239 120.500 -0.016 0.000 2.855 266 R HA -0.107 4.245 4.340 0.020 0.000 0.288 266 R C -0.952 175.306 176.300 -0.071 0.000 0.942 266 R CA 0.182 56.257 56.100 -0.041 0.000 0.705 266 R CB -2.946 27.316 30.300 -0.064 0.000 1.791 266 R HN -0.091 nan 8.270 nan 0.000 0.478 267 V N 0.885 120.779 119.914 -0.033 0.000 2.376 267 V HA 0.885 5.017 4.120 0.020 0.000 0.287 267 V C 1.031 177.200 176.094 0.125 0.000 1.015 267 V CA 0.057 62.349 62.300 -0.014 0.000 0.834 267 V CB 2.098 33.906 31.823 -0.025 0.000 1.001 267 V HN 0.767 nan 8.190 nan 0.000 0.428 268 G N 2.874 111.768 108.800 0.155 0.000 2.782 268 G HA2 0.926 4.898 3.960 0.020 0.000 0.304 268 G HA3 0.926 4.898 3.960 0.020 0.000 0.304 268 G C -1.450 173.632 174.900 0.302 0.000 1.315 268 G CA -0.163 45.038 45.100 0.169 0.000 0.791 268 G HN 1.149 nan 8.290 nan 0.000 0.519 269 A N -1.668 121.253 122.820 0.168 0.000 2.547 269 A HA 0.592 4.924 4.320 0.020 0.000 0.297 269 A C -1.184 176.477 177.584 0.128 0.000 1.056 269 A CA -0.308 51.852 52.037 0.205 0.000 0.688 269 A CB 1.390 20.461 19.000 0.119 0.000 1.282 269 A HN 1.723 nan 8.150 nan 0.000 0.400 270 C N 2.460 121.858 119.300 0.164 0.000 2.264 270 C HA 0.717 5.189 4.460 0.020 0.000 0.322 270 C C 0.173 175.253 174.990 0.150 0.000 1.210 270 C CA -0.019 59.087 59.018 0.148 0.000 1.539 270 C CB -0.899 26.933 27.740 0.153 0.000 2.167 270 C HN 0.774 nan 8.230 nan 0.000 0.463 271 T N 6.906 121.530 114.554 0.116 0.000 2.733 271 T HA 0.326 4.688 4.350 0.020 0.000 0.294 271 T C -0.308 174.464 174.700 0.120 0.000 0.956 271 T CA 0.010 62.176 62.100 0.109 0.000 0.987 271 T CB 0.720 69.655 68.868 0.110 0.000 0.920 271 T HN 0.685 nan 8.240 nan 0.000 0.470 272 L N 5.028 126.297 121.223 0.076 0.000 2.282 272 L HA 0.651 5.003 4.340 0.020 0.000 0.288 272 L C -0.893 176.009 176.870 0.053 0.000 1.033 272 L CA -0.607 54.272 54.840 0.065 0.000 0.807 272 L CB 0.800 42.879 42.059 0.033 0.000 1.209 272 L HN 0.364 nan 8.230 nan 0.000 0.423 273 V N 4.692 124.657 119.914 0.084 0.000 2.555 273 V HA 0.864 4.996 4.120 0.020 0.000 0.302 273 V C 0.015 176.150 176.094 0.069 0.000 1.038 273 V CA -0.291 62.033 62.300 0.040 0.000 0.887 273 V CB 1.557 33.396 31.823 0.027 0.000 0.991 273 V HN 0.936 nan 8.190 nan 0.000 0.434 274 A N 3.015 125.859 122.820 0.039 0.000 2.524 274 A HA 0.893 5.224 4.320 0.020 0.000 0.286 274 A C 0.862 178.463 177.584 0.028 0.000 1.203 274 A CA 0.112 52.185 52.037 0.060 0.000 0.736 274 A CB 1.179 20.223 19.000 0.074 0.000 1.322 274 A HN 1.150 nan 8.150 nan 0.000 0.424 275 A N -0.667 122.173 122.820 0.035 0.000 2.014 275 A HA 0.343 4.675 4.320 0.020 0.000 0.218 275 A C 0.398 177.983 177.584 0.000 0.000 1.163 275 A CA 2.088 54.135 52.037 0.016 0.000 0.652 275 A CB -0.730 18.284 19.000 0.023 0.000 0.808 275 A HN 1.031 nan 8.150 nan 0.000 0.449 276 D N -4.755 115.648 120.400 0.004 0.000 2.622 276 D HA 0.402 5.054 4.640 0.020 0.000 0.255 276 D C 0.375 176.674 176.300 -0.002 0.000 1.246 276 D CA 0.005 54.002 54.000 -0.004 0.000 0.795 276 D CB 0.476 41.276 40.800 0.001 0.000 1.369 276 D HN -0.182 nan 8.370 nan 0.000 0.425 277 S N -0.521 115.174 115.700 -0.009 0.000 2.400 277 S HA -0.212 4.270 4.470 0.020 0.000 0.232 277 S C 1.466 176.073 174.600 0.011 0.000 1.025 277 S CA 1.149 59.345 58.200 -0.008 0.000 0.993 277 S CB -0.315 62.878 63.200 -0.012 0.000 0.808 277 S HN 0.617 nan 8.310 nan 0.000 0.478 278 E N 1.391 121.602 120.200 0.017 0.000 2.106 278 E HA -0.107 4.254 4.350 0.020 0.000 0.192 278 E C 1.830 178.456 176.600 0.044 0.000 0.984 278 E CA 1.308 57.725 56.400 0.028 0.000 0.806 278 E CB -0.344 29.370 29.700 0.023 0.000 0.750 278 E HN 0.508 nan 8.360 nan 0.000 0.458 279 T N 0.710 115.290 114.554 0.044 0.000 2.770 279 T HA -0.090 4.272 4.350 0.020 0.000 0.263 279 T C 1.952 176.702 174.700 0.083 0.000 1.039 279 T CA 1.186 63.324 62.100 0.063 0.000 1.142 279 T CB -0.453 68.450 68.868 0.059 0.000 0.868 279 T HN 0.039 nan 8.240 nan 0.000 0.435 280 V N 1.878 121.830 119.914 0.063 0.000 2.490 280 V HA -0.171 3.961 4.120 0.020 0.000 0.250 280 V C 1.947 178.099 176.094 0.097 0.000 1.061 280 V CA 1.926 64.267 62.300 0.069 0.000 1.064 280 V CB -0.543 31.285 31.823 0.008 0.000 0.670 280 V HN 0.352 nan 8.190 nan 0.000 0.461 281 D N -0.450 119.999 120.400 0.081 0.000 2.117 281 D HA -0.109 4.542 4.640 0.020 0.000 0.198 281 D C 2.397 178.790 176.300 0.155 0.000 0.982 281 D CA 1.109 55.180 54.000 0.117 0.000 0.828 281 D CB -0.213 40.632 40.800 0.075 0.000 0.967 281 D HN 0.347 nan 8.370 nan 0.000 0.464 282 R N 0.156 120.729 120.500 0.123 0.000 2.092 282 R HA -0.002 4.350 4.340 0.020 0.000 0.231 282 R C 2.112 178.510 176.300 0.162 0.000 1.119 282 R CA 1.154 57.326 56.100 0.120 0.000 0.970 282 R CB -0.089 30.267 30.300 0.093 0.000 0.864 282 R HN 0.099 nan 8.270 nan 0.000 0.440 283 A N 0.101 123.043 122.820 0.203 0.000 1.898 283 A HA -0.179 4.153 4.320 0.020 0.000 0.216 283 A C 1.894 179.651 177.584 0.288 0.000 1.181 283 A CA 1.017 53.236 52.037 0.304 0.000 0.620 283 A CB -0.598 18.591 19.000 0.315 0.000 0.819 283 A HN 0.370 nan 8.150 nan 0.000 0.442 284 F N 1.921 121.895 119.950 0.039 0.000 2.234 284 F HA -0.149 4.390 4.527 0.019 0.000 0.299 284 F C 2.763 178.572 175.800 0.015 0.000 1.087 284 F CA 1.523 59.507 58.000 -0.027 0.000 1.340 284 F CB -0.289 38.699 39.000 -0.021 0.000 1.031 284 F HN 0.338 nan 8.300 nan 0.000 0.500 285 S N -0.615 115.152 115.700 0.112 0.000 2.419 285 S HA -0.241 4.241 4.470 0.020 0.000 0.235 285 S C 1.869 176.452 174.600 -0.029 0.000 1.019 285 S CA 1.190 59.398 58.200 0.013 0.000 0.982 285 S CB -0.522 62.715 63.200 0.061 0.000 0.789 285 S HN 0.468 nan 8.310 nan 0.000 0.490 286 Q N 0.625 120.457 119.800 0.053 0.000 2.096 286 Q HA 0.159 4.511 4.340 0.020 0.000 0.197 286 Q C 2.205 178.257 176.000 0.087 0.000 0.964 286 Q CA 1.231 57.100 55.803 0.111 0.000 0.838 286 Q CB -0.504 28.380 28.738 0.242 0.000 0.906 286 Q HN 0.735 nan 8.270 nan 0.000 0.444 287 M N 0.826 120.419 119.600 -0.012 0.000 2.202 287 M HA -0.202 4.290 4.480 0.020 0.000 0.262 287 M C 1.579 177.695 176.300 -0.305 0.000 1.063 287 M CA 1.570 56.744 55.300 -0.210 0.000 1.097 287 M CB 0.104 32.399 32.600 -0.507 0.000 1.382 287 M HN -0.004 nan 8.290 nan 0.000 0.413 288 K N -0.052 120.086 120.400 -0.436 0.000 2.155 288 K HA 0.002 4.334 4.320 0.020 0.000 0.203 288 K C 1.979 178.451 176.600 -0.213 0.000 1.052 288 K CA 1.106 57.167 56.287 -0.377 0.000 0.948 288 K CB -0.216 32.057 32.500 -0.378 0.000 0.728 288 K HN 0.427 nan 8.250 nan 0.000 0.448 289 A N 1.591 124.329 122.820 -0.137 0.000 1.972 289 A HA -0.079 4.253 4.320 0.020 0.000 0.219 289 A C 2.324 179.855 177.584 -0.087 0.000 1.169 289 A CA 1.702 53.686 52.037 -0.089 0.000 0.635 289 A CB -0.485 18.491 19.000 -0.040 0.000 0.810 289 A HN 0.315 nan 8.150 nan 0.000 0.446 290 A N -0.019 122.757 122.820 -0.072 0.000 1.897 290 A HA 0.009 4.341 4.320 0.020 0.000 0.215 290 A C 2.075 179.568 177.584 -0.152 0.000 1.181 290 A CA 1.306 53.309 52.037 -0.057 0.000 0.620 290 A CB -0.525 18.490 19.000 0.025 0.000 0.821 290 A HN 0.463 nan 8.150 nan 0.000 0.443 291 I N -0.780 119.647 120.570 -0.239 0.000 2.179 291 I HA -0.265 3.917 4.170 0.020 0.000 0.242 291 I C 2.649 178.489 176.117 -0.462 0.000 1.088 291 I CA 1.743 62.757 61.300 -0.477 0.000 1.357 291 I CB -0.226 37.526 38.000 -0.413 0.000 1.051 291 I HN 0.289 nan 8.210 nan 0.000 0.409 292 R N 1.745 122.079 120.500 -0.277 0.000 2.105 292 R HA -0.132 4.220 4.340 0.020 0.000 0.239 292 R C 1.921 178.123 176.300 -0.164 0.000 1.135 292 R CA 1.888 57.866 56.100 -0.204 0.000 0.967 292 R CB -0.549 29.664 30.300 -0.144 0.000 0.861 292 R HN 0.369 nan 8.270 nan 0.000 0.442 293 A N -0.362 122.372 122.820 -0.143 0.000 2.251 293 A HA 0.068 4.400 4.320 0.020 0.000 0.209 293 A C 1.558 179.090 177.584 -0.087 0.000 1.187 293 A CA 0.627 52.609 52.037 -0.091 0.000 0.823 293 A CB -0.416 18.547 19.000 -0.062 0.000 0.846 293 A HN 0.424 nan 8.150 nan 0.000 0.486 294 N N -0.433 118.172 118.700 -0.158 0.000 2.518 294 N HA 0.022 4.773 4.740 0.020 0.000 0.230 294 N C 1.107 176.599 175.510 -0.031 0.000 1.022 294 N CA 1.558 54.548 53.050 -0.100 0.000 1.172 294 N CB -0.173 38.225 38.487 -0.148 0.000 1.498 294 N HN 0.430 nan 8.380 nan 0.000 0.602 295 Y N -1.484 118.817 120.300 0.000 0.000 2.481 295 Y HA 0.605 5.168 4.550 0.022 0.000 0.247 295 Y C 1.286 177.185 175.900 -0.001 0.000 1.151 295 Y CA 0.023 58.125 58.100 0.004 0.000 1.238 295 Y CB 0.120 38.586 38.460 0.009 0.000 1.179 295 Y HN 0.047 nan 8.280 nan 0.000 0.524 296 S N 0.466 116.102 115.700 -0.107 0.000 1.480 296 S HA -0.305 4.177 4.470 0.020 0.000 0.244 296 S C -0.245 174.334 174.600 -0.034 0.000 0.702 296 S CA 1.918 60.069 58.200 -0.083 0.000 1.288 296 S CB -1.531 61.647 63.200 -0.037 0.000 1.411 296 S HN 0.952 nan 8.310 nan 0.000 0.505 297 N N 0.692 119.504 118.700 0.186 0.000 2.859 297 N HA 0.648 5.400 4.740 0.020 0.000 0.250 297 N C -3.627 172.062 175.510 0.299 0.000 1.341 297 N CA -1.463 51.719 53.050 0.220 0.000 0.881 297 N CB 1.043 39.596 38.487 0.111 0.000 1.516 297 N HN 0.240 nan 8.380 nan 0.000 0.503 298 P HA 0.423 nan 4.420 nan 0.000 0.281 298 P C -2.656 174.631 177.300 -0.021 0.000 1.264 298 P CA -1.463 61.654 63.100 0.028 0.000 0.824 298 P CB -0.109 31.590 31.700 -0.002 0.000 1.092 299 P HA 0.091 nan 4.420 nan 0.000 0.271 299 P C 0.305 177.552 177.300 -0.089 0.000 1.233 299 P CA 0.068 63.127 63.100 -0.069 0.000 0.764 299 P CB 0.710 32.358 31.700 -0.086 0.000 0.825 300 A N 3.846 126.635 122.820 -0.053 0.000 1.877 300 A HA -0.235 4.097 4.320 0.020 0.000 0.216 300 A C 2.260 179.786 177.584 -0.097 0.000 1.186 300 A CA 1.382 53.373 52.037 -0.076 0.000 0.620 300 A CB -1.713 17.266 19.000 -0.034 0.000 0.822 300 A HN 0.730 nan 8.150 nan 0.000 0.443 301 H N -0.328 118.673 119.070 -0.115 0.000 2.289 301 H HA -0.170 4.385 4.556 -0.002 0.000 0.296 301 H C 2.282 177.526 175.328 -0.141 0.000 1.091 301 H CA 2.101 58.085 56.048 -0.107 0.000 1.274 301 H CB -0.403 29.313 29.762 -0.077 0.000 1.364 301 H HN 0.431 nan 8.280 nan 0.000 0.490 302 G N -0.425 108.279 108.800 -0.160 0.000 2.421 302 G HA2 -0.122 3.850 3.960 0.020 0.000 0.217 302 G HA3 -0.122 3.850 3.960 0.020 0.000 0.217 302 G C 1.862 176.536 174.900 -0.376 0.000 1.143 302 G CA 0.743 45.700 45.100 -0.238 0.000 0.784 302 G HN 0.556 nan 8.290 nan 0.000 0.541 303 A N 0.612 123.173 122.820 -0.433 0.000 2.016 303 A HA 0.191 4.523 4.320 0.020 0.000 0.217 303 A C 2.621 179.941 177.584 -0.439 0.000 1.162 303 A CA 1.796 53.440 52.037 -0.655 0.000 0.662 303 A CB -0.261 18.143 19.000 -0.993 0.000 0.812 303 A HN 0.266 nan 8.150 nan 0.000 0.450 304 S N -0.141 115.359 115.700 -0.334 0.000 2.368 304 S HA -0.120 4.362 4.470 0.020 0.000 0.224 304 S C 1.879 176.318 174.600 -0.268 0.000 1.029 304 S CA 1.335 59.393 58.200 -0.237 0.000 0.988 304 S CB -0.446 62.644 63.200 -0.183 0.000 0.838 304 S HN 0.335 nan 8.310 nan 0.000 0.462 305 V N 1.680 121.378 119.914 -0.361 0.000 2.255 305 V HA -0.179 3.953 4.120 0.020 0.000 0.247 305 V C 2.363 178.223 176.094 -0.390 0.000 1.051 305 V CA 1.630 63.728 62.300 -0.336 0.000 1.018 305 V CB -0.802 30.806 31.823 -0.357 0.000 0.641 305 V HN 0.342 nan 8.190 nan 0.000 0.445 306 V N 0.121 119.685 119.914 -0.584 0.000 2.332 306 V HA -0.292 3.840 4.120 0.020 0.000 0.248 306 V C 2.672 178.464 176.094 -0.503 0.000 1.055 306 V CA 2.147 63.910 62.300 -0.894 0.000 1.038 306 V CB -1.114 30.017 31.823 -1.152 0.000 0.651 306 V HN 0.582 nan 8.190 nan 0.000 0.450 307 A N 0.613 123.268 122.820 -0.274 0.000 1.902 307 A HA -0.232 4.100 4.320 0.020 0.000 0.217 307 A C 2.509 179.987 177.584 -0.176 0.000 1.181 307 A CA 2.588 54.532 52.037 -0.156 0.000 0.623 307 A CB -1.016 17.945 19.000 -0.065 0.000 0.818 307 A HN 0.644 nan 8.150 nan 0.000 0.443 308 T N -1.738 112.697 114.554 -0.198 0.000 2.904 308 T HA -0.004 4.358 4.350 0.020 0.000 0.267 308 T C 1.801 176.377 174.700 -0.206 0.000 1.059 308 T CA 1.361 63.324 62.100 -0.228 0.000 1.137 308 T CB -0.517 68.191 68.868 -0.267 0.000 0.879 308 T HN 0.342 nan 8.240 nan 0.000 0.467 309 I N 0.101 120.566 120.570 -0.175 0.000 2.353 309 I HA -0.011 4.171 4.170 0.020 0.000 0.248 309 I C 2.246 178.313 176.117 -0.084 0.000 1.119 309 I CA 0.703 61.944 61.300 -0.098 0.000 1.417 309 I CB -0.265 37.718 38.000 -0.027 0.000 1.078 309 I HN 0.193 nan 8.210 nan 0.000 0.421 310 L N 0.015 121.155 121.223 -0.138 0.000 2.240 310 L HA -0.012 4.340 4.340 0.020 0.000 0.211 310 L C 2.211 179.037 176.870 -0.072 0.000 1.106 310 L CA 1.524 56.304 54.840 -0.101 0.000 0.793 310 L CB -0.479 41.474 42.059 -0.176 0.000 0.927 310 L HN 0.038 nan 8.230 nan 0.000 0.446 311 S N -0.750 114.893 115.700 -0.095 0.000 2.650 311 S HA 0.054 4.536 4.470 0.020 0.000 0.219 311 S C 0.506 175.059 174.600 -0.078 0.000 0.960 311 S CA -0.008 58.144 58.200 -0.081 0.000 0.925 311 S CB -0.689 62.454 63.200 -0.094 0.000 0.775 311 S HN 0.517 nan 8.310 nan 0.000 0.525 312 N N 0.472 119.129 118.700 -0.071 0.000 2.533 312 N HA 0.193 4.945 4.740 0.020 0.000 0.289 312 N C -0.202 175.289 175.510 -0.031 0.000 1.103 312 N CA -0.280 52.729 53.050 -0.068 0.000 0.877 312 N CB 1.431 39.849 38.487 -0.115 0.000 1.419 312 N HN -0.199 nan 8.380 nan 0.000 0.517 313 D N 3.206 123.596 120.400 -0.017 0.000 2.218 313 D HA -0.060 4.592 4.640 0.020 0.000 0.204 313 D C 1.580 177.882 176.300 0.002 0.000 0.976 313 D CA 1.637 55.637 54.000 -0.001 0.000 0.853 313 D CB 0.230 41.029 40.800 -0.003 0.000 0.939 313 D HN 0.627 nan 8.370 nan 0.000 0.481 314 A N 0.113 122.929 122.820 -0.007 0.000 1.832 314 A HA -0.085 4.247 4.320 0.020 0.000 0.214 314 A C 2.059 179.648 177.584 0.008 0.000 1.200 314 A CA 1.044 53.079 52.037 -0.002 0.000 0.610 314 A CB -0.949 18.046 19.000 -0.007 0.000 0.842 314 A HN 0.279 nan 8.150 nan 0.000 0.444 315 L N -0.016 121.208 121.223 0.002 0.000 2.051 315 L HA -0.188 4.164 4.340 0.020 0.000 0.214 315 L C 2.586 179.505 176.870 0.081 0.000 1.076 315 L CA 2.249 57.104 54.840 0.025 0.000 0.758 315 L CB -1.089 40.960 42.059 -0.016 0.000 0.890 315 L HN 0.520 nan 8.230 nan 0.000 0.433 316 R N -0.827 119.722 120.500 0.083 0.000 2.092 316 R HA -0.120 4.232 4.340 0.020 0.000 0.231 316 R C 2.153 178.536 176.300 0.138 0.000 1.119 316 R CA 1.209 57.413 56.100 0.174 0.000 0.970 316 R CB -0.084 30.297 30.300 0.135 0.000 0.864 316 R HN 0.352 nan 8.270 nan 0.000 0.440 317 A N 0.803 123.654 122.820 0.050 0.000 1.930 317 A HA -0.112 4.220 4.320 0.020 0.000 0.217 317 A C 2.054 179.618 177.584 -0.034 0.000 1.175 317 A CA 1.098 53.132 52.037 -0.004 0.000 0.627 317 A CB -0.314 18.678 19.000 -0.013 0.000 0.815 317 A HN 0.319 nan 8.150 nan 0.000 0.443 318 I N -2.513 118.057 120.570 0.000 0.000 2.162 318 I HA -0.221 3.961 4.170 0.020 0.000 0.238 318 I C 2.358 178.452 176.117 -0.038 0.000 1.076 318 I CA 1.457 62.747 61.300 -0.016 0.000 1.353 318 I CB -0.375 37.635 38.000 0.017 0.000 1.063 318 I HN 0.701 nan 8.210 nan 0.000 0.408 319 W N 2.232 123.453 121.300 -0.132 0.000 2.304 319 W HA -0.319 4.353 4.660 0.020 0.000 0.315 319 W C 2.435 178.799 176.519 -0.258 0.000 1.233 319 W CA 2.217 59.431 57.345 -0.218 0.000 1.261 319 W CB -0.354 28.944 29.460 -0.271 0.000 1.150 319 W HN 0.168 nan 8.180 nan 0.000 0.494 320 E N -0.556 119.303 120.200 -0.568 0.000 2.153 320 E HA -0.273 4.089 4.350 0.020 0.000 0.194 320 E C 2.244 178.475 176.600 -0.614 0.000 0.988 320 E CA 1.540 57.441 56.400 -0.831 0.000 0.811 320 E CB -0.344 29.121 29.700 -0.392 0.000 0.746 320 E HN 0.213 nan 8.360 nan 0.000 0.466 321 Q N 0.286 119.855 119.800 -0.385 0.000 2.137 321 Q HA -0.102 4.250 4.340 0.020 0.000 0.198 321 Q C 1.803 177.618 176.000 -0.308 0.000 0.960 321 Q CA 1.104 56.735 55.803 -0.288 0.000 0.847 321 Q CB 0.136 28.770 28.738 -0.173 0.000 0.915 321 Q HN 0.442 nan 8.270 nan 0.000 0.448 322 E N 0.335 120.341 120.200 -0.322 0.000 2.118 322 E HA -0.205 4.157 4.350 0.020 0.000 0.195 322 E C 1.964 178.314 176.600 -0.418 0.000 0.992 322 E CA 0.897 57.123 56.400 -0.290 0.000 0.804 322 E CB -0.059 29.509 29.700 -0.219 0.000 0.741 322 E HN 0.104 nan 8.360 nan 0.000 0.458 323 L N 0.780 121.607 121.223 -0.660 0.000 2.056 323 L HA -0.137 4.215 4.340 0.020 0.000 0.207 323 L C 2.539 179.067 176.870 -0.571 0.000 1.078 323 L CA 2.265 56.668 54.840 -0.728 0.000 0.749 323 L CB -0.760 40.669 42.059 -1.049 0.000 0.901 323 L HN 0.114 nan 8.230 nan 0.000 0.433 324 T N -2.872 111.402 114.554 -0.467 0.000 3.023 324 T HA -0.106 4.256 4.350 0.020 0.000 0.266 324 T C 1.537 176.099 174.700 -0.230 0.000 1.093 324 T CA 1.086 62.991 62.100 -0.325 0.000 1.129 324 T CB -0.436 68.272 68.868 -0.267 0.000 0.899 324 T HN 0.380 nan 8.240 nan 0.000 0.491 325 D N 1.086 121.354 120.400 -0.219 0.000 2.117 325 D HA -0.011 4.640 4.640 0.020 0.000 0.198 325 D C 2.092 178.323 176.300 -0.115 0.000 0.982 325 D CA 1.095 55.016 54.000 -0.132 0.000 0.828 325 D CB -0.289 40.449 40.800 -0.103 0.000 0.967 325 D HN 0.476 nan 8.370 nan 0.000 0.464 326 M N 0.265 119.715 119.600 -0.249 0.000 2.065 326 M HA -0.170 4.322 4.480 0.020 0.000 0.259 326 M C 2.401 178.666 176.300 -0.058 0.000 1.069 326 M CA 1.375 56.473 55.300 -0.336 0.000 1.110 326 M CB -0.222 31.965 32.600 -0.687 0.000 1.328 326 M HN -0.104 nan 8.290 nan 0.000 0.405 327 R N 0.370 120.788 120.500 -0.136 0.000 2.091 327 R HA -0.197 4.155 4.340 0.020 0.000 0.238 327 R C 2.032 178.343 176.300 0.018 0.000 1.136 327 R CA 1.835 57.919 56.100 -0.027 0.000 0.959 327 R CB -0.135 30.073 30.300 -0.153 0.000 0.856 327 R HN 0.488 nan 8.270 nan 0.000 0.437 328 Q N -0.544 119.244 119.800 -0.020 0.000 2.172 328 Q HA -0.114 4.238 4.340 0.020 0.000 0.200 328 Q C 2.196 178.219 176.000 0.039 0.000 0.964 328 Q CA 1.114 56.917 55.803 0.001 0.000 0.855 328 Q CB -0.008 28.715 28.738 -0.024 0.000 0.918 328 Q HN 0.297 nan 8.270 nan 0.000 0.444 329 R N 0.763 121.309 120.500 0.077 0.000 2.075 329 R HA -0.100 4.252 4.340 0.020 0.000 0.232 329 R C 2.113 178.472 176.300 0.098 0.000 1.126 329 R CA 0.993 57.153 56.100 0.100 0.000 0.963 329 R CB -0.151 30.252 30.300 0.171 0.000 0.858 329 R HN 0.216 nan 8.270 nan 0.000 0.435 330 I N 1.153 121.812 120.570 0.147 0.000 2.151 330 I HA -0.346 3.835 4.170 0.020 0.000 0.243 330 I C 2.403 178.550 176.117 0.050 0.000 1.080 330 I CA 1.635 62.992 61.300 0.096 0.000 1.339 330 I CB -0.354 37.727 38.000 0.135 0.000 1.039 330 I HN 0.322 nan 8.210 nan 0.000 0.409 331 Q N -0.007 119.826 119.800 0.055 0.000 2.181 331 Q HA -0.237 4.115 4.340 0.020 0.000 0.205 331 Q C 2.307 178.328 176.000 0.036 0.000 0.980 331 Q CA 1.252 57.080 55.803 0.042 0.000 0.862 331 Q CB -0.149 28.612 28.738 0.038 0.000 0.905 331 Q HN 0.302 nan 8.270 nan 0.000 0.429 332 R N 0.075 120.595 120.500 0.034 0.000 2.075 332 R HA -0.016 4.336 4.340 0.020 0.000 0.232 332 R C 2.072 178.389 176.300 0.028 0.000 1.126 332 R CA 1.242 57.358 56.100 0.028 0.000 0.963 332 R CB -0.165 30.150 30.300 0.024 0.000 0.858 332 R HN 0.210 nan 8.270 nan 0.000 0.435 333 M N 0.644 120.256 119.600 0.020 0.000 2.159 333 M HA -0.144 4.348 4.480 0.020 0.000 0.263 333 M C 1.905 178.222 176.300 0.027 0.000 1.063 333 M CA 1.695 56.999 55.300 0.008 0.000 1.110 333 M CB -0.803 31.778 32.600 -0.030 0.000 1.374 333 M HN 0.184 nan 8.290 nan 0.000 0.411 334 R N -0.669 119.847 120.500 0.027 0.000 2.236 334 R HA -0.068 4.284 4.340 0.020 0.000 0.208 334 R C 1.892 178.253 176.300 0.101 0.000 1.036 334 R CA 0.827 56.967 56.100 0.068 0.000 1.001 334 R CB -0.379 29.949 30.300 0.046 0.000 0.896 334 R HN 0.239 nan 8.270 nan 0.000 0.464 335 Q N 1.026 120.865 119.800 0.065 0.000 2.083 335 Q HA -0.045 4.307 4.340 0.020 0.000 0.198 335 Q C 1.889 177.918 176.000 0.049 0.000 0.969 335 Q CA 1.116 56.949 55.803 0.050 0.000 0.838 335 Q CB -0.058 28.701 28.738 0.034 0.000 0.900 335 Q HN 0.360 nan 8.270 nan 0.000 0.436 336 L N -0.455 120.802 121.223 0.058 0.000 2.027 336 L HA -0.043 4.309 4.340 0.020 0.000 0.206 336 L C 1.958 178.874 176.870 0.077 0.000 1.074 336 L CA 1.627 56.497 54.840 0.050 0.000 0.745 336 L CB -0.877 41.208 42.059 0.043 0.000 0.898 336 L HN 0.354 nan 8.230 nan 0.000 0.433 337 F N -0.537 119.370 119.950 -0.073 0.000 2.091 337 F HA -0.263 4.277 4.527 0.021 0.000 0.299 337 F C 2.189 177.906 175.800 -0.139 0.000 1.103 337 F CA 2.196 60.129 58.000 -0.113 0.000 1.228 337 F CB -0.705 38.222 39.000 -0.122 0.000 0.984 337 F HN -0.051 nan 8.300 nan 0.000 0.477 338 V N 0.876 120.712 119.914 -0.129 0.000 2.261 338 V HA -0.350 3.782 4.120 0.020 0.000 0.246 338 V C 2.320 178.306 176.094 -0.179 0.000 1.047 338 V CA 2.215 64.374 62.300 -0.234 0.000 1.015 338 V CB -0.933 30.844 31.823 -0.076 0.000 0.642 338 V HN 0.356 nan 8.190 nan 0.000 0.446 339 N N 0.340 118.987 118.700 -0.088 0.000 2.043 339 N HA -0.161 4.591 4.740 0.020 0.000 0.193 339 N C 1.927 177.386 175.510 -0.084 0.000 1.037 339 N CA 2.194 55.205 53.050 -0.065 0.000 0.851 339 N CB -0.806 37.663 38.487 -0.031 0.000 1.027 339 N HN 0.499 nan 8.380 nan 0.000 0.422 340 T N 1.905 116.402 114.554 -0.096 0.000 2.788 340 T HA -0.028 4.334 4.350 0.020 0.000 0.268 340 T C 2.148 176.755 174.700 -0.156 0.000 1.044 340 T CA 0.607 62.647 62.100 -0.100 0.000 1.139 340 T CB -0.244 68.579 68.868 -0.074 0.000 0.867 340 T HN 0.148 nan 8.240 nan 0.000 0.454 341 L N 0.782 121.838 121.223 -0.278 0.000 2.046 341 L HA -0.135 4.217 4.340 0.020 0.000 0.208 341 L C 3.016 179.799 176.870 -0.145 0.000 1.077 341 L CA 1.047 55.701 54.840 -0.311 0.000 0.747 341 L CB -0.462 41.240 42.059 -0.595 0.000 0.896 341 L HN 0.222 nan 8.230 nan 0.000 0.432 342 Q N -0.200 119.536 119.800 -0.107 0.000 2.079 342 Q HA -0.251 4.101 4.340 0.020 0.000 0.200 342 Q C 1.920 177.893 176.000 -0.044 0.000 0.974 342 Q CA 1.573 57.349 55.803 -0.045 0.000 0.840 342 Q CB -0.447 28.271 28.738 -0.034 0.000 0.898 342 Q HN 0.602 nan 8.270 nan 0.000 0.430 343 E N 0.984 121.151 120.200 -0.054 0.000 2.347 343 E HA -0.141 4.221 4.350 0.020 0.000 0.196 343 E C 0.569 177.144 176.600 -0.041 0.000 1.008 343 E CA 0.658 57.034 56.400 -0.040 0.000 0.852 343 E CB 0.239 29.916 29.700 -0.038 0.000 0.783 343 E HN -0.029 nan 8.360 nan 0.000 0.505 344 K N 0.163 120.529 120.400 -0.057 0.000 2.410 344 K HA 0.179 4.511 4.320 0.020 0.000 0.200 344 K C 0.046 176.624 176.600 -0.037 0.000 1.023 344 K CA 0.607 56.863 56.287 -0.052 0.000 1.149 344 K CB 0.724 33.178 32.500 -0.077 0.000 0.859 344 K HN 0.250 nan 8.250 nan 0.000 0.514 345 G N 0.821 109.606 108.800 -0.026 0.000 2.422 345 G HA2 -0.180 3.792 3.960 0.020 0.000 0.290 345 G HA3 -0.180 3.792 3.960 0.020 0.000 0.290 345 G C -0.140 174.763 174.900 0.006 0.000 1.059 345 G CA 0.041 45.135 45.100 -0.009 0.000 1.242 345 G HN 0.402 nan 8.290 nan 0.000 0.520 346 A N 1.373 124.207 122.820 0.023 0.000 2.309 346 A HA 0.673 5.005 4.320 0.020 0.000 0.298 346 A C 1.474 179.084 177.584 0.045 0.000 1.165 346 A CA 0.167 52.247 52.037 0.071 0.000 0.821 346 A CB 0.421 19.530 19.000 0.183 0.000 1.102 346 A HN 0.776 nan 8.150 nan 0.000 0.500 347 N N 2.312 121.033 118.700 0.034 0.000 2.120 347 N HA -0.158 4.594 4.740 0.020 0.000 0.188 347 N C 0.893 176.384 175.510 -0.032 0.000 1.024 347 N CA 0.995 54.047 53.050 0.003 0.000 0.852 347 N CB -0.253 38.236 38.487 0.003 0.000 1.003 347 N HN 0.762 nan 8.380 nan 0.000 0.424 348 R N 1.245 121.697 120.500 -0.079 0.000 2.531 348 R HA 0.077 4.429 4.340 0.020 0.000 0.273 348 R C -0.882 175.259 176.300 -0.265 0.000 1.070 348 R CA -0.415 55.548 56.100 -0.228 0.000 1.112 348 R CB 0.693 30.749 30.300 -0.408 0.000 1.049 348 R HN -0.051 nan 8.270 nan 0.000 0.508 349 D N 3.041 123.306 120.400 -0.225 0.000 2.232 349 D HA 0.108 4.760 4.640 0.020 0.000 0.242 349 D C -0.505 175.632 176.300 -0.273 0.000 1.093 349 D CA -0.184 53.729 54.000 -0.144 0.000 0.845 349 D CB 0.684 41.459 40.800 -0.041 0.000 1.124 349 D HN 0.494 nan 8.370 nan 0.000 0.467 350 F N 1.434 121.266 119.950 -0.197 0.000 2.668 350 F HA 0.081 4.620 4.527 0.020 0.000 0.297 350 F C 2.253 177.748 175.800 -0.508 0.000 1.124 350 F CA -0.296 57.399 58.000 -0.509 0.000 1.353 350 F CB 0.259 38.960 39.000 -0.498 0.000 0.992 350 F HN 0.255 nan 8.300 nan 0.000 0.524 351 S N 0.612 116.257 115.700 -0.091 0.000 2.423 351 S HA -0.270 4.212 4.470 0.020 0.000 0.238 351 S C 1.967 176.565 174.600 -0.003 0.000 1.028 351 S CA 1.781 59.964 58.200 -0.028 0.000 1.000 351 S CB -0.665 62.558 63.200 0.039 0.000 0.797 351 S HN 0.652 nan 8.310 nan 0.000 0.487 352 F N 1.236 121.211 119.950 0.042 0.000 2.269 352 F HA 0.004 4.543 4.527 0.020 0.000 0.301 352 F C 1.720 177.588 175.800 0.113 0.000 1.082 352 F CA 0.247 58.277 58.000 0.049 0.000 1.360 352 F CB -0.846 38.106 39.000 -0.081 0.000 1.041 352 F HN 0.079 nan 8.300 nan 0.000 0.512 353 I N 1.495 121.973 120.570 -0.152 0.000 2.151 353 I HA -0.316 3.866 4.170 0.020 0.000 0.243 353 I C 2.575 178.763 176.117 0.119 0.000 1.080 353 I CA 1.693 63.019 61.300 0.044 0.000 1.339 353 I CB -1.140 36.867 38.000 0.012 0.000 1.039 353 I HN 0.285 nan 8.210 nan 0.000 0.409 354 I N 0.456 121.074 120.570 0.081 0.000 2.657 354 I HA -0.262 3.920 4.170 0.020 0.000 0.261 354 I C 1.792 177.975 176.117 0.110 0.000 1.212 354 I CA 1.167 62.519 61.300 0.087 0.000 1.453 354 I CB -0.126 37.911 38.000 0.061 0.000 1.092 354 I HN 0.150 nan 8.210 nan 0.000 0.452 355 K N -0.064 120.426 120.400 0.150 0.000 2.393 355 K HA 0.117 4.449 4.320 0.020 0.000 0.193 355 K C 0.388 177.090 176.600 0.170 0.000 1.026 355 K CA 0.158 56.539 56.287 0.156 0.000 1.064 355 K CB 0.187 32.794 32.500 0.179 0.000 0.833 355 K HN 0.314 nan 8.250 nan 0.000 0.521 356 Q N 0.190 120.103 119.800 0.188 0.000 2.249 356 Q HA 0.274 4.626 4.340 0.020 0.000 0.226 356 Q C -0.644 175.439 176.000 0.139 0.000 0.983 356 Q CA -0.338 55.579 55.803 0.190 0.000 0.930 356 Q CB 1.006 29.880 28.738 0.226 0.000 1.193 356 Q HN 0.132 nan 8.270 nan 0.000 0.508 357 N N -1.111 117.665 118.700 0.126 0.000 2.240 357 N HA 0.618 5.370 4.740 0.020 0.000 0.302 357 N C -0.492 175.033 175.510 0.024 0.000 1.106 357 N CA -0.176 52.932 53.050 0.096 0.000 0.778 357 N CB 1.995 40.563 38.487 0.135 0.000 1.431 357 N HN 0.792 nan 8.380 nan 0.000 0.479 358 G N 0.837 109.632 108.800 -0.008 0.000 2.527 358 G HA2 -0.262 3.710 3.960 0.020 0.000 0.227 358 G HA3 -0.262 3.710 3.960 0.020 0.000 0.227 358 G C 0.412 175.139 174.900 -0.288 0.000 1.291 358 G CA 0.090 45.086 45.100 -0.174 0.000 0.904 358 G HN 0.620 nan 8.290 nan 0.000 0.577 359 M N -0.957 118.255 119.600 -0.646 0.000 2.495 359 M HA 0.574 5.066 4.480 0.020 0.000 0.237 359 M C 0.002 175.918 176.300 -0.639 0.000 1.131 359 M CA 0.623 55.526 55.300 -0.662 0.000 1.032 359 M CB 0.048 32.154 32.600 -0.824 0.000 1.513 359 M HN 0.198 nan 8.290 nan 0.000 0.488 360 F N 0.942 120.807 119.950 -0.142 0.000 2.598 360 F HA 0.702 5.241 4.527 0.020 0.000 0.327 360 F C 0.186 175.971 175.800 -0.024 0.000 1.057 360 F CA -1.384 56.563 58.000 -0.088 0.000 0.957 360 F CB 1.674 40.626 39.000 -0.078 0.000 1.278 360 F HN 0.058 nan 8.300 nan 0.000 0.484 361 S N 0.233 116.082 115.700 0.247 0.000 2.541 361 S HA 0.602 5.084 4.470 0.020 0.000 0.280 361 S C -1.470 173.350 174.600 0.366 0.000 1.112 361 S CA -0.601 57.753 58.200 0.256 0.000 0.925 361 S CB 1.452 64.745 63.200 0.155 0.000 1.067 361 S HN 0.378 nan 8.310 nan 0.000 0.479 362 F N 3.907 123.978 119.950 0.201 0.000 2.377 362 F HA 0.356 4.894 4.527 0.020 0.000 0.360 362 F C 1.739 177.764 175.800 0.374 0.000 1.147 362 F CA -1.249 56.862 58.000 0.184 0.000 1.170 362 F CB 0.385 39.413 39.000 0.047 0.000 1.339 362 F HN 0.863 nan 8.300 nan 0.000 0.552 363 S N 2.371 118.214 115.700 0.239 0.000 2.368 363 S HA 0.061 4.543 4.470 0.020 0.000 0.225 363 S C 1.786 176.650 174.600 0.440 0.000 1.030 363 S CA 0.859 59.282 58.200 0.371 0.000 0.999 363 S CB -0.600 62.754 63.200 0.256 0.000 0.844 363 S HN 1.282 nan 8.310 nan 0.000 0.459 364 G N 0.117 108.992 108.800 0.125 0.000 2.163 364 G HA2 -0.135 3.837 3.960 0.020 0.000 0.213 364 G HA3 -0.135 3.837 3.960 0.020 0.000 0.213 364 G C -0.244 174.714 174.900 0.096 0.000 0.991 364 G CA -0.047 45.132 45.100 0.132 0.000 0.653 364 G HN 0.424 nan 8.290 nan 0.000 0.518 365 L N 2.274 123.543 121.223 0.077 0.000 2.417 365 L HA 0.610 4.961 4.340 0.020 0.000 0.268 365 L C 1.612 178.491 176.870 0.015 0.000 1.158 365 L CA 0.384 55.269 54.840 0.075 0.000 0.819 365 L CB 0.930 43.041 42.059 0.088 0.000 1.112 365 L HN 0.441 nan 8.230 nan 0.000 0.458 366 T N -0.972 113.599 114.554 0.029 0.000 2.849 366 T HA 0.240 4.602 4.350 0.020 0.000 0.284 366 T C 1.127 175.834 174.700 0.011 0.000 1.004 366 T CA -0.665 61.444 62.100 0.015 0.000 1.021 366 T CB 0.653 69.535 68.868 0.023 0.000 1.013 366 T HN 0.535 nan 8.240 nan 0.000 0.527 367 K N 0.614 121.018 120.400 0.007 0.000 2.103 367 K HA -0.159 4.173 4.320 0.020 0.000 0.207 367 K C 1.976 178.581 176.600 0.007 0.000 1.048 367 K CA 1.743 58.034 56.287 0.007 0.000 0.930 367 K CB -0.151 32.353 32.500 0.007 0.000 0.716 367 K HN 0.629 nan 8.250 nan 0.000 0.444 368 E N 0.899 121.106 120.200 0.011 0.000 2.158 368 E HA -0.086 4.276 4.350 0.020 0.000 0.191 368 E C 1.951 178.563 176.600 0.020 0.000 0.982 368 E CA 0.768 57.174 56.400 0.011 0.000 0.823 368 E CB 0.010 29.718 29.700 0.012 0.000 0.766 368 E HN 0.280 nan 8.360 nan 0.000 0.468 369 Q N 0.049 119.869 119.800 0.032 0.000 2.079 369 Q HA -0.105 4.247 4.340 0.020 0.000 0.200 369 Q C 2.294 178.322 176.000 0.048 0.000 0.974 369 Q CA 1.671 57.505 55.803 0.052 0.000 0.840 369 Q CB -0.063 28.715 28.738 0.066 0.000 0.898 369 Q HN 0.390 nan 8.270 nan 0.000 0.430 370 V N -1.306 118.625 119.914 0.028 0.000 2.871 370 V HA -0.101 4.031 4.120 0.020 0.000 0.256 370 V C 1.856 177.941 176.094 -0.015 0.000 1.082 370 V CA 0.949 63.257 62.300 0.013 0.000 1.105 370 V CB -0.274 31.552 31.823 0.005 0.000 0.713 370 V HN 0.253 nan 8.190 nan 0.000 0.473 371 L N 1.862 123.076 121.223 -0.015 0.000 2.109 371 L HA 0.057 4.409 4.340 0.020 0.000 0.207 371 L C 2.695 179.542 176.870 -0.037 0.000 1.086 371 L CA 2.433 57.252 54.840 -0.036 0.000 0.760 371 L CB -0.627 41.417 42.059 -0.024 0.000 0.910 371 L HN 0.581 nan 8.230 nan 0.000 0.437 372 R N -1.012 119.484 120.500 -0.007 0.000 2.100 372 R HA 0.009 4.361 4.340 0.020 0.000 0.220 372 R C 2.085 178.404 176.300 0.031 0.000 1.091 372 R CA 1.215 57.305 56.100 -0.016 0.000 0.986 372 R CB -1.222 29.073 30.300 -0.008 0.000 0.888 372 R HN 0.283 nan 8.270 nan 0.000 0.444 373 L N 0.954 122.254 121.223 0.129 0.000 2.054 373 L HA -0.289 4.063 4.340 0.020 0.000 0.220 373 L C 3.087 180.019 176.870 0.104 0.000 1.081 373 L CA 2.247 57.226 54.840 0.231 0.000 0.780 373 L CB -0.568 41.567 42.059 0.126 0.000 0.893 373 L HN 0.354 nan 8.230 nan 0.000 0.438 374 R N 0.327 120.776 120.500 -0.085 0.000 2.064 374 R HA -0.171 4.180 4.340 0.020 0.000 0.228 374 R C 2.145 178.358 176.300 -0.146 0.000 1.144 374 R CA 1.917 57.842 56.100 -0.292 0.000 0.932 374 R CB -0.279 29.742 30.300 -0.464 0.000 0.833 374 R HN 0.425 nan 8.270 nan 0.000 0.429 375 E N -0.065 120.065 120.200 -0.116 0.000 2.118 375 E HA -0.234 4.128 4.350 0.020 0.000 0.195 375 E C 1.843 178.366 176.600 -0.127 0.000 0.992 375 E CA 1.465 57.806 56.400 -0.097 0.000 0.804 375 E CB -0.024 29.621 29.700 -0.091 0.000 0.741 375 E HN 0.522 nan 8.360 nan 0.000 0.458 376 E N -1.104 118.966 120.200 -0.216 0.000 2.364 376 E HA -0.003 4.359 4.350 0.020 0.000 0.196 376 E C 0.579 176.874 176.600 -0.509 0.000 0.990 376 E CA 0.213 56.332 56.400 -0.468 0.000 0.886 376 E CB 0.413 29.657 29.700 -0.759 0.000 0.866 376 E HN 0.112 nan 8.360 nan 0.000 0.493 377 F N -1.265 118.687 119.950 0.003 0.000 2.798 377 F HA 0.350 4.889 4.527 0.020 0.000 0.328 377 F C 1.151 176.986 175.800 0.057 0.000 1.098 377 F CA 0.269 58.284 58.000 0.024 0.000 1.172 377 F CB 1.272 40.285 39.000 0.021 0.000 1.072 377 F HN 0.046 nan 8.300 nan 0.000 0.555 378 G N 1.541 110.474 108.800 0.221 0.000 2.258 378 G HA2 -0.268 3.704 3.960 0.020 0.000 0.274 378 G HA3 -0.268 3.704 3.960 0.020 0.000 0.274 378 G C -0.048 175.096 174.900 0.407 0.000 1.021 378 G CA 0.400 45.680 45.100 0.299 0.000 0.798 378 G HN 0.185 nan 8.290 nan 0.000 0.507 379 V N 0.880 120.951 119.914 0.262 0.000 2.348 379 V HA 0.430 4.562 4.120 0.020 0.000 0.270 379 V C -0.165 176.036 176.094 0.178 0.000 1.037 379 V CA -0.747 61.706 62.300 0.255 0.000 0.872 379 V CB 0.665 32.578 31.823 0.150 0.000 1.002 379 V HN 0.246 nan 8.190 nan 0.000 0.464 380 Y N 4.096 124.485 120.300 0.148 0.000 2.385 380 Y HA 0.686 5.249 4.550 0.021 0.000 0.341 380 Y C 0.532 176.462 175.900 0.049 0.000 0.965 380 Y CA -0.302 57.867 58.100 0.115 0.000 1.180 380 Y CB 1.313 39.868 38.460 0.158 0.000 1.139 380 Y HN 0.705 nan 8.280 nan 0.000 0.502 381 A N 2.485 125.361 122.820 0.093 0.000 2.389 381 A HA 0.866 5.198 4.320 0.020 0.000 0.293 381 A C -1.013 176.603 177.584 0.053 0.000 1.186 381 A CA -0.780 51.297 52.037 0.066 0.000 0.828 381 A CB 0.816 19.843 19.000 0.044 0.000 1.369 381 A HN 0.394 nan 8.150 nan 0.000 0.446 382 V N 0.477 120.414 119.914 0.038 0.000 2.743 382 V HA 0.416 4.548 4.120 0.020 0.000 0.301 382 V C 1.686 177.797 176.094 0.028 0.000 1.057 382 V CA 0.454 62.772 62.300 0.030 0.000 1.006 382 V CB 1.343 33.168 31.823 0.003 0.000 1.024 382 V HN 1.226 nan 8.190 nan 0.000 0.473 383 A N 2.615 125.449 122.820 0.024 0.000 2.131 383 A HA -0.121 4.211 4.320 0.020 0.000 0.220 383 A C 2.076 179.674 177.584 0.025 0.000 1.158 383 A CA 1.863 53.911 52.037 0.018 0.000 0.665 383 A CB -0.518 18.491 19.000 0.015 0.000 0.795 383 A HN 1.031 nan 8.150 nan 0.000 0.460 384 S N -2.111 113.622 115.700 0.054 0.000 2.603 384 S HA 0.370 4.852 4.470 0.020 0.000 0.220 384 S C 1.373 175.935 174.600 -0.063 0.000 0.967 384 S CA 0.877 59.122 58.200 0.076 0.000 0.920 384 S CB -0.289 63.061 63.200 0.250 0.000 0.773 384 S HN 1.862 nan 8.310 nan 0.000 0.529 385 G N 1.535 110.314 108.800 -0.036 0.000 2.141 385 G HA2 -0.287 3.685 3.960 0.020 0.000 0.242 385 G HA3 -0.287 3.685 3.960 0.020 0.000 0.242 385 G C 0.031 174.926 174.900 -0.009 0.000 0.982 385 G CA -0.052 45.003 45.100 -0.075 0.000 0.662 385 G HN 0.675 nan 8.290 nan 0.000 0.527 386 R N 0.184 120.752 120.500 0.113 0.000 2.401 386 R HA 0.485 4.837 4.340 0.020 0.000 0.299 386 R C -0.463 175.892 176.300 0.092 0.000 1.064 386 R CA -0.168 56.046 56.100 0.189 0.000 1.000 386 R CB 0.693 31.023 30.300 0.050 0.000 0.973 386 R HN 0.081 nan 8.270 nan 0.000 0.438 387 V N 5.016 125.004 119.914 0.122 0.000 2.495 387 V HA 0.103 4.235 4.120 0.020 0.000 0.298 387 V C -0.379 175.792 176.094 0.129 0.000 1.031 387 V CA -0.917 61.420 62.300 0.061 0.000 0.871 387 V CB 1.706 33.511 31.823 -0.030 0.000 0.988 387 V HN 0.753 nan 8.190 nan 0.000 0.432 388 N N 4.940 123.718 118.700 0.131 0.000 2.421 388 N HA 0.091 4.843 4.740 0.020 0.000 0.260 388 N C 0.793 176.249 175.510 -0.090 0.000 1.173 388 N CA 0.134 53.259 53.050 0.125 0.000 0.960 388 N CB 1.267 39.821 38.487 0.112 0.000 1.273 388 N HN 0.389 nan 8.380 nan 0.000 0.497 389 V N 3.121 122.947 119.914 -0.147 0.000 2.490 389 V HA -0.215 3.917 4.120 0.020 0.000 0.250 389 V C 2.132 178.123 176.094 -0.171 0.000 1.061 389 V CA 2.063 64.233 62.300 -0.218 0.000 1.064 389 V CB -0.970 30.739 31.823 -0.189 0.000 0.670 389 V HN 0.759 nan 8.190 nan 0.000 0.461 390 A N 0.235 122.958 122.820 -0.162 0.000 2.248 390 A HA 0.106 4.438 4.320 0.020 0.000 0.210 390 A C 2.020 179.473 177.584 -0.217 0.000 1.174 390 A CA 1.281 53.232 52.037 -0.144 0.000 0.750 390 A CB -0.548 18.404 19.000 -0.080 0.000 0.780 390 A HN 0.567 nan 8.150 nan 0.000 0.478 391 G N -1.392 107.299 108.800 -0.182 0.000 3.277 391 G HA2 0.413 4.385 3.960 0.020 0.000 0.243 391 G HA3 0.413 4.385 3.960 0.020 0.000 0.243 391 G C 0.331 175.142 174.900 -0.148 0.000 1.107 391 G CA -0.392 44.601 45.100 -0.178 0.000 0.771 391 G HN 0.393 nan 8.290 nan 0.000 0.544 392 M N 1.956 121.468 119.600 -0.147 0.000 2.233 392 M HA 0.426 4.918 4.480 0.020 0.000 0.355 392 M C 0.124 176.369 176.300 -0.092 0.000 1.191 392 M CA -0.173 55.059 55.300 -0.114 0.000 1.101 392 M CB 1.849 34.364 32.600 -0.141 0.000 1.592 392 M HN 0.129 nan 8.290 nan 0.000 0.461 393 T N -0.936 113.582 114.554 -0.059 0.000 2.901 393 T HA 0.502 4.864 4.350 0.020 0.000 0.293 393 T C -2.534 172.153 174.700 -0.022 0.000 1.084 393 T CA -1.790 60.281 62.100 -0.048 0.000 1.008 393 T CB 1.701 70.538 68.868 -0.050 0.000 1.170 393 T HN 0.277 nan 8.240 nan 0.000 0.509 394 P HA -0.035 nan 4.420 nan 0.000 0.218 394 P C 0.914 178.213 177.300 -0.002 0.000 1.148 394 P CA 0.915 64.013 63.100 -0.004 0.000 0.822 394 P CB 0.088 31.785 31.700 -0.004 0.000 0.784 395 D N -0.741 119.656 120.400 -0.005 0.000 2.162 395 D HA -0.089 4.563 4.640 0.020 0.000 0.203 395 D C 1.309 177.610 176.300 0.003 0.000 0.967 395 D CA 1.159 55.159 54.000 -0.001 0.000 0.840 395 D CB -0.392 40.407 40.800 -0.001 0.000 0.972 395 D HN 0.337 nan 8.370 nan 0.000 0.482 396 N N 0.469 119.170 118.700 0.002 0.000 2.353 396 N HA -0.055 4.697 4.740 0.020 0.000 0.185 396 N C 1.572 177.088 175.510 0.011 0.000 1.098 396 N CA 0.141 53.197 53.050 0.010 0.000 0.872 396 N CB -0.374 38.121 38.487 0.013 0.000 0.970 396 N HN 0.009 nan 8.380 nan 0.000 0.467 397 M N 0.483 120.089 119.600 0.011 0.000 2.202 397 M HA 0.078 4.570 4.480 0.020 0.000 0.262 397 M C 1.775 178.084 176.300 0.015 0.000 1.063 397 M CA 1.296 56.613 55.300 0.028 0.000 1.097 397 M CB -0.196 32.423 32.600 0.032 0.000 1.382 397 M HN 0.327 nan 8.290 nan 0.000 0.413 398 A N 0.320 123.139 122.820 -0.001 0.000 1.903 398 A HA 0.083 4.415 4.320 0.020 0.000 0.213 398 A C -0.352 177.214 177.584 -0.030 0.000 1.185 398 A CA 0.750 52.776 52.037 -0.018 0.000 0.628 398 A CB -1.989 17.001 19.000 -0.016 0.000 0.830 398 A HN 0.444 nan 8.150 nan 0.000 0.446 399 P HA -0.192 nan 4.420 nan 0.000 0.215 399 P C 1.873 179.136 177.300 -0.062 0.000 1.157 399 P CA 1.044 64.123 63.100 -0.035 0.000 0.868 399 P CB -0.219 31.479 31.700 -0.003 0.000 0.788 400 L N -0.183 121.026 121.223 -0.023 0.000 1.989 400 L HA -0.192 4.160 4.340 0.020 0.000 0.211 400 L C 2.319 179.165 176.870 -0.041 0.000 1.071 400 L CA 2.086 56.919 54.840 -0.013 0.000 0.749 400 L CB -0.930 41.152 42.059 0.038 0.000 0.890 400 L HN -0.016 nan 8.230 nan 0.000 0.431 401 C N 0.209 119.487 119.300 -0.036 0.000 2.419 401 C HA -0.116 4.356 4.460 0.020 0.000 0.281 401 C C 2.466 177.369 174.990 -0.144 0.000 1.336 401 C CA 0.827 59.781 59.018 -0.108 0.000 1.770 401 C CB -1.036 26.624 27.740 -0.132 0.000 1.929 401 C HN 0.582 nan 8.230 nan 0.000 0.509 402 E N 0.733 120.845 120.200 -0.146 0.000 2.216 402 E HA -0.034 4.328 4.350 0.020 0.000 0.192 402 E C 2.324 178.736 176.600 -0.313 0.000 0.988 402 E CA 0.938 57.233 56.400 -0.174 0.000 0.834 402 E CB -0.129 29.491 29.700 -0.134 0.000 0.772 402 E HN 0.669 nan 8.360 nan 0.000 0.479 403 A N 1.173 123.735 122.820 -0.431 0.000 1.898 403 A HA -0.122 4.210 4.320 0.020 0.000 0.216 403 A C 2.121 179.435 177.584 -0.451 0.000 1.181 403 A CA 0.816 52.345 52.037 -0.846 0.000 0.620 403 A CB -0.392 18.191 19.000 -0.695 0.000 0.819 403 A HN 0.112 nan 8.150 nan 0.000 0.442 404 I N -0.417 120.021 120.570 -0.219 0.000 2.202 404 I HA -0.192 3.990 4.170 0.020 0.000 0.242 404 I C 2.325 178.402 176.117 -0.066 0.000 1.091 404 I CA 1.101 62.342 61.300 -0.098 0.000 1.368 404 I CB -0.343 37.601 38.000 -0.094 0.000 1.058 404 I HN 0.136 nan 8.210 nan 0.000 0.410 405 V N 1.263 121.122 119.914 -0.092 0.000 2.407 405 V HA -0.190 3.942 4.120 0.020 0.000 0.248 405 V C 1.576 177.665 176.094 -0.009 0.000 1.055 405 V CA 1.320 63.599 62.300 -0.035 0.000 1.049 405 V CB -1.034 30.758 31.823 -0.051 0.000 0.662 405 V HN 0.423 nan 8.190 nan 0.000 0.455 409 L N 0.000 121.276 121.223 0.088 0.000 2.949 409 L HA 0.000 4.352 4.340 0.020 0.000 0.249 409 L CA 0.000 54.894 54.840 0.090 0.000 0.813 409 L CB 0.000 42.125 42.059 0.110 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502