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 1nr9_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXYQHHNWQG ALLDYPVSKV VCVGSNYAXX XXXXXXXXPE EPVLFIKPET DATA SEQUENCE ALCDLRQPLA IPSDFGSVHH EVELAVLIGA TLRQATEEHV RKAIAGYGVA DATA SEQUENCE LDLTLRDVQG KXKKAGQPWE KAKAFDNSCP LSGFIPAAEF TGDPQNTTLS DATA SEQUENCE LSVNGEQRQQ GTTADXIHKI VPLIAYXSKF FTLKAGDVVL TGTPDGVGPL DATA SEQUENCE QSGDELTVTF DGHSLTTRVL G 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.347 175.328 0.032 0.000 0.993 0 H CA 0.000 56.068 56.048 0.033 0.000 1.023 0 H CB 0.000 29.770 29.762 0.013 0.000 1.292 3 Q N 3.657 122.677 119.800 -1.300 0.000 2.426 3 Q HA 0.306 4.646 4.340 0.001 0.000 0.278 3 Q C -1.590 173.870 176.000 -0.899 0.000 1.007 3 Q CA -1.208 54.032 55.803 -0.937 0.000 0.850 3 Q CB 2.117 30.589 28.738 -0.443 0.000 1.427 3 Q HN 0.646 nan 8.270 nan 0.000 0.391 4 H N 2.557 121.437 119.070 -0.316 0.000 2.815 4 H HA 0.190 4.746 4.556 0.001 0.000 0.350 4 H C -0.222 175.160 175.328 0.090 0.000 1.080 4 H CA 0.651 56.694 56.048 -0.009 0.000 1.433 4 H CB 0.403 30.265 29.762 0.167 0.000 1.432 4 H HN 0.580 nan 8.280 nan 0.000 0.592 5 H N 0.010 119.254 119.070 0.291 0.000 3.037 5 H HA 0.186 4.742 4.556 0.001 0.000 0.355 5 H C -0.510 174.975 175.328 0.261 0.000 1.263 5 H CA -1.067 55.094 56.048 0.189 0.000 1.129 5 H CB 0.782 30.579 29.762 0.057 0.000 1.861 5 H HN 0.569 nan 8.280 nan 0.000 0.546 6 N N 0.006 118.901 118.700 0.324 0.000 2.322 6 N HA -0.065 4.676 4.740 0.001 0.000 0.270 6 N C 1.037 176.760 175.510 0.355 0.000 1.286 6 N CA -0.726 52.518 53.050 0.323 0.000 0.948 6 N CB 0.814 39.468 38.487 0.279 0.000 1.164 6 N HN 0.772 nan 8.380 nan 0.000 0.551 7 W N -0.228 121.165 121.300 0.155 0.000 2.355 7 W HA -0.181 4.479 4.660 0.000 0.000 0.309 7 W C 1.571 178.175 176.519 0.141 0.000 1.206 7 W CA 1.542 58.961 57.345 0.123 0.000 1.284 7 W CB -0.117 29.358 29.460 0.025 0.000 1.145 7 W HN 0.615 nan 8.180 nan 0.000 0.502 8 Q N -0.848 119.105 119.800 0.255 0.000 2.152 8 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 8 Q C 1.754 177.775 176.000 0.035 0.000 0.985 8 Q CA 2.259 58.143 55.803 0.134 0.000 0.863 8 Q CB -0.506 28.319 28.738 0.144 0.000 0.904 8 Q HN 0.513 nan 8.270 nan 0.000 0.422 9 G N -1.433 107.411 108.800 0.074 0.000 2.260 9 G HA2 -0.159 3.802 3.960 0.001 0.000 0.179 9 G HA3 -0.159 3.802 3.960 0.001 0.000 0.179 9 G C 0.005 174.905 174.900 0.001 0.000 1.002 9 G CA -0.153 44.922 45.100 -0.041 0.000 0.677 9 G HN 0.539 nan 8.290 nan 0.000 0.486 10 A N 0.986 123.856 122.820 0.083 0.000 2.462 10 A HA 0.662 4.983 4.320 0.001 0.000 0.243 10 A C 0.807 178.473 177.584 0.135 0.000 1.076 10 A CA 0.042 52.127 52.037 0.079 0.000 0.773 10 A CB 0.182 19.233 19.000 0.084 0.000 1.010 10 A HN 0.852 nan 8.150 nan 0.000 0.493 11 L N 2.109 123.385 121.223 0.090 0.000 2.426 11 L HA 0.247 4.587 4.340 0.001 0.000 0.271 11 L C -0.001 176.943 176.870 0.122 0.000 1.169 11 L CA -0.053 54.853 54.840 0.109 0.000 0.836 11 L CB 0.173 42.255 42.059 0.037 0.000 1.112 11 L HN 0.559 nan 8.230 nan 0.000 0.465 12 L N 1.849 123.175 121.223 0.173 0.000 2.344 12 L HA 0.287 4.627 4.340 0.001 0.000 0.272 12 L C 0.429 177.355 176.870 0.094 0.000 1.035 12 L CA -0.551 54.394 54.840 0.176 0.000 0.807 12 L CB 1.262 43.511 42.059 0.317 0.000 1.237 12 L HN 0.554 nan 8.230 nan 0.000 0.442 13 D N 1.555 121.902 120.400 -0.089 0.000 2.994 13 D HA 0.154 4.795 4.640 0.001 0.000 0.240 13 D C -1.283 174.761 176.300 -0.425 0.000 1.195 13 D CA 0.316 54.180 54.000 -0.226 0.000 0.957 13 D CB -0.262 40.373 40.800 -0.275 0.000 1.105 13 D HN 0.244 nan 8.370 nan 0.000 0.477 14 Y N -0.324 120.029 120.300 0.088 0.000 2.421 14 Y HA 0.308 4.858 4.550 0.001 0.000 0.339 14 Y C -2.019 173.994 175.900 0.188 0.000 0.996 14 Y CA -2.035 56.137 58.100 0.120 0.000 1.046 14 Y CB 1.960 40.479 38.460 0.098 0.000 1.226 14 Y HN 0.019 nan 8.280 nan 0.000 0.445 15 P HA 0.165 nan 4.420 nan 0.000 0.273 15 P C -0.954 176.442 177.300 0.161 0.000 1.250 15 P CA -0.334 62.864 63.100 0.162 0.000 0.793 15 P CB 0.729 32.497 31.700 0.112 0.000 1.011 16 V N 0.288 120.231 119.914 0.048 0.000 2.630 16 V HA 0.530 4.650 4.120 0.001 0.000 0.305 16 V C 0.628 176.766 176.094 0.072 0.000 1.046 16 V CA 0.399 62.712 62.300 0.021 0.000 0.934 16 V CB 1.359 33.204 31.823 0.037 0.000 1.003 16 V HN 0.740 nan 8.190 nan 0.000 0.451 17 S N 1.929 117.683 115.700 0.090 0.000 6.176 17 S HA 0.339 4.810 4.470 0.001 0.000 0.108 17 S C -0.458 174.157 174.600 0.025 0.000 1.234 17 S CA 0.193 58.419 58.200 0.044 0.000 1.275 17 S CB 0.295 63.521 63.200 0.043 0.000 1.979 17 S HN 0.844 nan 8.310 nan 0.000 0.622 18 K N 0.755 121.165 120.400 0.017 0.000 2.395 18 K HA 0.827 5.147 4.320 0.001 0.000 0.245 18 K C -1.614 174.971 176.600 -0.026 0.000 1.017 18 K CA -0.806 55.467 56.287 -0.023 0.000 0.852 18 K CB 1.965 34.426 32.500 -0.065 0.000 1.311 18 K HN 0.208 nan 8.250 nan 0.000 0.452 19 V N 1.411 121.286 119.914 -0.065 0.000 2.482 19 V HA 0.292 4.413 4.120 0.001 0.000 0.295 19 V C -0.750 175.252 176.094 -0.153 0.000 1.026 19 V CA -0.981 61.272 62.300 -0.079 0.000 0.856 19 V CB 1.512 33.296 31.823 -0.066 0.000 1.001 19 V HN 0.603 nan 8.190 nan 0.000 0.424 20 V N 3.546 123.366 119.914 -0.156 0.000 2.439 20 V HA 0.497 4.617 4.120 0.001 0.000 0.282 20 V C 0.054 175.978 176.094 -0.283 0.000 1.039 20 V CA -0.212 61.957 62.300 -0.218 0.000 0.913 20 V CB 1.404 33.176 31.823 -0.085 0.000 0.983 20 V HN 1.022 nan 8.190 nan 0.000 0.460 21 C N 3.860 122.834 119.300 -0.544 0.000 2.707 21 C HA 0.706 5.166 4.460 0.001 0.000 0.313 21 C C 0.160 174.814 174.990 -0.561 0.000 1.209 21 C CA -0.803 57.816 59.018 -0.665 0.000 1.635 21 C CB 1.625 28.646 27.740 -1.199 0.000 2.206 21 C HN 0.720 nan 8.230 nan 0.000 0.485 22 V N 2.565 122.354 119.914 -0.208 0.000 2.617 22 V HA 0.693 4.813 4.120 0.001 0.000 0.298 22 V C 0.922 177.138 176.094 0.202 0.000 1.048 22 V CA 0.956 63.254 62.300 -0.004 0.000 0.964 22 V CB 1.459 33.320 31.823 0.063 0.000 1.004 22 V HN 1.101 nan 8.190 nan 0.000 0.466 23 G N 4.349 113.312 108.800 0.271 0.000 2.713 23 G HA2 0.031 3.991 3.960 0.001 0.000 0.170 23 G HA3 0.031 3.991 3.960 0.001 0.000 0.170 23 G C 0.332 175.419 174.900 0.311 0.000 1.724 23 G CA 0.432 45.773 45.100 0.401 0.000 0.892 23 G HN 0.817 nan 8.290 nan 0.000 0.376 24 S N 0.252 116.101 115.700 0.248 0.000 2.525 24 S HA 0.405 4.876 4.470 0.001 0.000 0.278 24 S C 0.253 174.990 174.600 0.229 0.000 1.234 24 S CA -0.330 58.006 58.200 0.227 0.000 1.058 24 S CB 1.562 64.872 63.200 0.183 0.000 0.983 24 S HN 0.557 nan 8.310 nan 0.000 0.495 25 N N 0.980 119.847 118.700 0.278 0.000 2.193 25 N HA 0.179 4.920 4.740 0.001 0.000 0.236 25 N C -1.777 173.780 175.510 0.079 0.000 1.347 25 N CA -0.020 53.153 53.050 0.206 0.000 0.812 25 N CB 0.318 38.925 38.487 0.200 0.000 1.297 25 N HN 0.611 nan 8.380 nan 0.000 0.499 26 Y N 0.316 120.657 120.300 0.069 0.000 2.425 26 Y HA 0.743 5.294 4.550 0.001 0.000 0.344 26 Y C 0.358 176.279 175.900 0.035 0.000 0.969 26 Y CA -0.996 57.133 58.100 0.048 0.000 1.052 26 Y CB 2.013 40.507 38.460 0.056 0.000 1.215 26 Y HN 0.026 nan 8.280 nan 0.000 0.451 39 E N 0.769 121.000 120.200 0.051 0.000 2.413 39 E HA 0.145 4.495 4.350 0.001 0.000 0.263 39 E C -0.539 176.080 176.600 0.031 0.000 1.015 39 E CA -0.327 56.098 56.400 0.040 0.000 0.916 39 E CB 0.474 30.196 29.700 0.038 0.000 0.947 39 E HN 0.200 nan 8.360 nan 0.000 0.440 40 E N 3.316 123.483 120.200 -0.054 0.000 2.568 40 E HA -0.035 4.315 4.350 0.001 0.000 0.262 40 E C -1.976 174.450 176.600 -0.290 0.000 0.961 40 E CA -0.979 55.273 56.400 -0.246 0.000 0.945 40 E CB -0.066 29.567 29.700 -0.112 0.000 0.924 40 E HN 0.448 nan 8.360 nan 0.000 0.467 41 P HA -0.082 nan 4.420 nan 0.000 0.262 41 P C -0.800 176.438 177.300 -0.104 0.000 1.182 41 P CA 0.162 63.010 63.100 -0.419 0.000 0.761 41 P CB 0.437 31.793 31.700 -0.573 0.000 0.795 42 V N 5.299 125.193 119.914 -0.034 0.000 2.614 42 V HA 0.131 4.252 4.120 0.001 0.000 0.291 42 V C 0.351 176.445 176.094 0.001 0.000 1.049 42 V CA 0.264 62.553 62.300 -0.020 0.000 1.038 42 V CB 0.535 32.380 31.823 0.036 0.000 0.980 42 V HN 0.319 nan 8.190 nan 0.000 0.481 43 L N 6.521 127.711 121.223 -0.055 0.000 2.385 43 L HA 0.739 5.079 4.340 0.001 0.000 0.273 43 L C -0.554 176.308 176.870 -0.012 0.000 0.990 43 L CA -0.244 54.571 54.840 -0.042 0.000 0.821 43 L CB 1.576 43.625 42.059 -0.018 0.000 1.279 43 L HN 0.678 nan 8.230 nan 0.000 0.412 44 F N 1.882 121.765 119.950 -0.111 0.000 2.662 44 F HA 0.874 5.401 4.527 0.000 0.000 0.312 44 F C -1.233 174.481 175.800 -0.144 0.000 1.113 44 F CA -1.213 56.698 58.000 -0.148 0.000 0.951 44 F CB 1.315 40.269 39.000 -0.076 0.000 1.344 44 F HN 0.194 nan 8.300 nan 0.000 0.462 45 I N 1.951 122.509 120.570 -0.020 0.000 2.498 45 I HA 0.409 4.580 4.170 0.001 0.000 0.290 45 I C -0.922 175.201 176.117 0.011 0.000 1.032 45 I CA -0.951 60.259 61.300 -0.150 0.000 1.073 45 I CB 2.340 40.153 38.000 -0.312 0.000 1.251 45 I HN 0.569 nan 8.210 nan 0.000 0.426 46 K N 6.825 127.211 120.400 -0.022 0.000 2.183 46 K HA 0.450 4.770 4.320 0.001 0.000 0.274 46 K C -2.409 174.162 176.600 -0.048 0.000 1.009 46 K CA -1.466 54.817 56.287 -0.007 0.000 0.888 46 K CB 1.392 33.883 32.500 -0.016 0.000 1.078 46 K HN 0.298 nan 8.250 nan 0.000 0.459 47 P HA 0.034 nan 4.420 nan 0.000 0.279 47 P C 0.131 177.414 177.300 -0.028 0.000 1.276 47 P CA -0.225 62.853 63.100 -0.036 0.000 0.801 47 P CB 0.867 32.551 31.700 -0.026 0.000 1.127 48 E N -0.197 119.995 120.200 -0.012 0.000 2.171 48 E HA -0.164 4.187 4.350 0.001 0.000 0.197 48 E C 1.359 177.971 176.600 0.019 0.000 0.997 48 E CA 1.693 58.100 56.400 0.011 0.000 0.810 48 E CB -0.355 29.349 29.700 0.007 0.000 0.738 48 E HN 0.392 nan 8.360 nan 0.000 0.467 49 T N 0.079 114.638 114.554 0.008 0.000 2.881 49 T HA -0.100 4.250 4.350 0.001 0.000 0.270 49 T C 1.626 176.328 174.700 0.002 0.000 1.068 49 T CA 1.076 63.188 62.100 0.020 0.000 1.131 49 T CB -0.106 68.774 68.868 0.021 0.000 0.871 49 T HN 0.283 nan 8.240 nan 0.000 0.479 50 A N 0.402 123.197 122.820 -0.042 0.000 2.208 50 A HA 0.358 4.678 4.320 0.001 0.000 0.209 50 A C 0.880 178.396 177.584 -0.113 0.000 1.161 50 A CA 0.083 52.061 52.037 -0.098 0.000 0.782 50 A CB -0.331 18.573 19.000 -0.161 0.000 0.816 50 A HN 0.434 nan 8.150 nan 0.000 0.477 51 L N 0.580 121.738 121.223 -0.109 0.000 2.397 51 L HA 0.386 4.726 4.340 0.001 0.000 0.271 51 L C 0.127 176.885 176.870 -0.187 0.000 1.148 51 L CA -0.354 54.336 54.840 -0.251 0.000 0.825 51 L CB 1.026 42.897 42.059 -0.315 0.000 1.117 51 L HN 0.596 nan 8.230 nan 0.000 0.456 52 C N -0.392 118.740 119.300 -0.280 0.000 3.307 52 C HA 0.298 4.758 4.460 0.001 0.000 0.333 52 C C -0.659 174.363 174.990 0.053 0.000 1.291 52 C CA -1.303 57.708 59.018 -0.012 0.000 1.273 52 C CB 1.335 29.093 27.740 0.032 0.000 1.580 52 C HN 0.760 nan 8.230 nan 0.000 0.481 53 D N 0.978 121.518 120.400 0.233 0.000 2.412 53 D HA 0.095 4.735 4.640 0.001 0.000 0.257 53 D C 0.765 177.122 176.300 0.095 0.000 1.217 53 D CA 0.114 54.250 54.000 0.227 0.000 0.897 53 D CB 1.062 41.960 40.800 0.165 0.000 1.132 53 D HN 0.694 nan 8.370 nan 0.000 0.493 54 L N 5.016 126.280 121.223 0.068 0.000 2.376 54 L HA -0.009 4.331 4.340 0.001 0.000 0.219 54 L C 1.872 178.752 176.870 0.016 0.000 1.133 54 L CA 1.326 56.182 54.840 0.026 0.000 0.816 54 L CB -0.108 41.956 42.059 0.007 0.000 0.933 54 L HN 0.305 nan 8.230 nan 0.000 0.449 55 R N -1.133 119.372 120.500 0.007 0.000 2.240 55 R HA 0.071 4.412 4.340 0.001 0.000 0.203 55 R C 0.406 176.699 176.300 -0.010 0.000 1.011 55 R CA 0.226 56.313 56.100 -0.022 0.000 1.007 55 R CB 0.028 30.289 30.300 -0.066 0.000 0.911 55 R HN 0.333 nan 8.270 nan 0.000 0.468 56 Q N 0.209 120.012 119.800 0.006 0.000 2.193 56 Q HA 0.336 4.677 4.340 0.001 0.000 0.246 56 Q C -2.361 173.650 176.000 0.018 0.000 0.959 56 Q CA -2.823 52.984 55.803 0.008 0.000 0.904 56 Q CB 0.228 28.973 28.738 0.012 0.000 1.238 56 Q HN -0.153 nan 8.270 nan 0.000 0.469 57 P HA -0.056 nan 4.420 nan 0.000 0.266 57 P C -0.610 176.709 177.300 0.032 0.000 1.186 57 P CA 0.553 63.666 63.100 0.022 0.000 0.767 57 P CB 0.385 32.096 31.700 0.018 0.000 0.820 58 L N 1.667 122.913 121.223 0.038 0.000 2.289 58 L HA 0.569 4.909 4.340 0.001 0.000 0.285 58 L C 0.497 177.403 176.870 0.060 0.000 1.049 58 L CA -0.868 54.004 54.840 0.053 0.000 0.804 58 L CB 1.306 43.401 42.059 0.059 0.000 1.195 58 L HN 0.336 nan 8.230 nan 0.000 0.428 59 A N 5.948 128.813 122.820 0.075 0.000 2.249 59 A HA 0.692 5.012 4.320 0.001 0.000 0.314 59 A C -0.345 177.306 177.584 0.111 0.000 1.290 59 A CA -0.491 51.593 52.037 0.078 0.000 0.893 59 A CB 0.274 19.319 19.000 0.076 0.000 1.165 59 A HN 0.722 nan 8.150 nan 0.000 0.530 60 I N 0.454 121.072 120.570 0.081 0.000 2.530 60 I HA 0.679 4.849 4.170 0.001 0.000 0.297 60 I C -2.727 173.390 176.117 0.001 0.000 1.011 60 I CA -2.680 58.666 61.300 0.076 0.000 1.107 60 I CB 1.680 39.720 38.000 0.068 0.000 1.285 60 I HN 0.264 nan 8.210 nan 0.000 0.436 61 P HA 0.120 nan 4.420 nan 0.000 0.268 61 P C 0.205 177.423 177.300 -0.138 0.000 1.208 61 P CA -0.179 62.848 63.100 -0.122 0.000 0.777 61 P CB 0.709 32.326 31.700 -0.138 0.000 0.875 62 S N -1.504 114.077 115.700 -0.198 0.000 2.604 62 S HA 0.097 4.568 4.470 0.001 0.000 0.235 62 S C 0.337 174.811 174.600 -0.210 0.000 1.043 62 S CA -0.245 57.860 58.200 -0.159 0.000 0.997 62 S CB -0.054 63.075 63.200 -0.118 0.000 0.956 62 S HN 0.362 nan 8.310 nan 0.000 0.535 63 D N 0.721 120.887 120.400 -0.391 0.000 2.593 63 D HA 0.338 4.978 4.640 0.001 0.000 0.241 63 D C -0.343 175.708 176.300 -0.415 0.000 1.257 63 D CA -0.167 53.584 54.000 -0.414 0.000 0.828 63 D CB -0.064 40.444 40.800 -0.487 0.000 1.049 63 D HN 0.463 nan 8.370 nan 0.000 0.490 64 F N 0.644 120.523 119.950 -0.118 0.000 2.781 64 F HA 0.351 4.879 4.527 0.001 0.000 0.322 64 F C 1.313 177.029 175.800 -0.139 0.000 1.108 64 F CA -0.436 57.481 58.000 -0.138 0.000 1.179 64 F CB 1.411 40.293 39.000 -0.197 0.000 1.072 64 F HN 0.031 nan 8.300 nan 0.000 0.545 65 G N 1.021 109.844 108.800 0.038 0.000 2.566 65 G HA2 -0.138 3.822 3.960 0.001 0.000 0.599 65 G HA3 -0.138 3.822 3.960 0.001 0.000 0.599 65 G C -0.293 174.590 174.900 -0.029 0.000 1.292 65 G CA -0.706 44.388 45.100 -0.010 0.000 0.922 65 G HN 0.412 nan 8.290 nan 0.000 0.514 66 S N -1.565 114.117 115.700 -0.030 0.000 2.566 66 S HA 0.489 4.959 4.470 0.001 0.000 0.280 66 S C 0.190 174.782 174.600 -0.014 0.000 1.343 66 S CA 0.264 58.468 58.200 0.006 0.000 1.036 66 S CB 1.565 64.803 63.200 0.063 0.000 0.866 66 S HN 1.793 nan 8.310 nan 0.000 0.526 67 V N 3.556 123.514 119.914 0.074 0.000 2.407 67 V HA 0.389 4.509 4.120 0.001 0.000 0.291 67 V C -0.010 176.231 176.094 0.245 0.000 1.018 67 V CA -0.643 61.711 62.300 0.091 0.000 0.842 67 V CB 0.746 32.609 31.823 0.067 0.000 0.996 67 V HN 0.975 nan 8.190 nan 0.000 0.426 68 H N 3.907 122.974 119.070 -0.005 0.000 2.496 68 H HA 0.544 5.101 4.556 0.000 0.000 0.342 68 H C -0.493 174.817 175.328 -0.030 0.000 1.170 68 H CA -0.803 55.193 56.048 -0.087 0.000 1.274 68 H CB 1.664 31.335 29.762 -0.152 0.000 1.538 68 H HN 0.794 nan 8.280 nan 0.000 0.542 69 H N -0.097 119.048 119.070 0.125 0.000 2.492 69 H HA 0.419 4.976 4.556 0.001 0.000 0.345 69 H C -1.008 174.356 175.328 0.061 0.000 1.136 69 H CA -0.871 55.225 56.048 0.080 0.000 1.202 69 H CB 1.742 31.528 29.762 0.040 0.000 1.524 69 H HN 0.654 nan 8.280 nan 0.000 0.506 70 E N 2.808 123.115 120.200 0.178 0.000 2.373 70 E HA 0.161 4.512 4.350 0.001 0.000 0.251 70 E C -0.958 175.706 176.600 0.107 0.000 0.923 70 E CA -0.672 55.797 56.400 0.116 0.000 0.798 70 E CB 3.143 32.899 29.700 0.093 0.000 1.303 70 E HN 0.375 nan 8.360 nan 0.000 0.412 71 V N 3.249 123.222 119.914 0.097 0.000 2.715 71 V HA 0.181 4.301 4.120 0.001 0.000 0.299 71 V C -0.467 175.642 176.094 0.025 0.000 1.054 71 V CA 0.678 63.014 62.300 0.060 0.000 1.077 71 V CB 0.851 32.708 31.823 0.057 0.000 0.972 71 V HN 0.652 nan 8.190 nan 0.000 0.484 72 E N 4.344 124.561 120.200 0.028 0.000 2.392 72 E HA 0.327 4.677 4.350 0.001 0.000 0.279 72 E C -1.685 174.923 176.600 0.014 0.000 0.964 72 E CA -1.042 55.380 56.400 0.037 0.000 0.777 72 E CB 2.282 32.018 29.700 0.060 0.000 1.249 72 E HN 0.586 nan 8.360 nan 0.000 0.449 73 L N 1.720 122.973 121.223 0.050 0.000 2.319 73 L HA 0.477 4.818 4.340 0.001 0.000 0.280 73 L C -0.807 176.066 176.870 0.006 0.000 1.099 73 L CA 0.144 54.983 54.840 -0.000 0.000 0.828 73 L CB 0.613 42.720 42.059 0.080 0.000 1.150 73 L HN 0.641 nan 8.230 nan 0.000 0.442 74 A N 5.624 128.419 122.820 -0.040 0.000 2.288 74 A HA 0.694 5.015 4.320 0.001 0.000 0.320 74 A C -0.921 176.743 177.584 0.133 0.000 1.217 74 A CA -0.574 51.495 52.037 0.053 0.000 0.840 74 A CB 0.886 19.913 19.000 0.046 0.000 1.179 74 A HN 0.532 nan 8.150 nan 0.000 0.504 75 V N 3.540 123.467 119.914 0.021 0.000 2.398 75 V HA 0.352 4.473 4.120 0.001 0.000 0.286 75 V C -0.379 175.518 176.094 -0.327 0.000 1.026 75 V CA -0.525 61.663 62.300 -0.187 0.000 0.868 75 V CB 1.278 32.997 31.823 -0.173 0.000 0.982 75 V HN 0.799 nan 8.190 nan 0.000 0.443 76 L N 6.648 127.471 121.223 -0.666 0.000 2.255 76 L HA 0.580 4.920 4.340 0.001 0.000 0.289 76 L C -0.353 176.083 176.870 -0.723 0.000 1.046 76 L CA 0.113 54.383 54.840 -0.950 0.000 0.816 76 L CB 0.709 41.717 42.059 -1.751 0.000 1.197 76 L HN 0.483 nan 8.230 nan 0.000 0.427 77 I N 4.769 125.019 120.570 -0.532 0.000 2.556 77 I HA 0.253 4.423 4.170 0.001 0.000 0.284 77 I C 1.429 177.242 176.117 -0.506 0.000 1.114 77 I CA 0.624 61.682 61.300 -0.402 0.000 1.418 77 I CB 1.375 39.236 38.000 -0.232 0.000 1.394 77 I HN 0.760 nan 8.210 nan 0.000 0.552 78 G N 4.512 113.076 108.800 -0.394 0.000 2.921 78 G HA2 0.561 4.522 3.960 0.001 0.000 0.213 78 G HA3 0.561 4.522 3.960 0.001 0.000 0.213 78 G C 0.306 175.228 174.900 0.037 0.000 1.143 78 G CA 0.696 45.620 45.100 -0.294 0.000 0.764 78 G HN 0.773 nan 8.290 nan 0.000 0.542 79 A N -0.835 121.965 122.820 -0.033 0.000 2.594 79 A HA 0.692 5.012 4.320 0.001 0.000 0.291 79 A C -0.303 177.263 177.584 -0.031 0.000 1.105 79 A CA -0.229 51.808 52.037 -0.000 0.000 0.694 79 A CB 0.771 19.767 19.000 -0.008 0.000 1.291 79 A HN 0.275 nan 8.150 nan 0.000 0.410 80 T N 0.823 115.360 114.554 -0.027 0.000 2.870 80 T HA 0.524 4.875 4.350 0.001 0.000 0.300 80 T C -0.583 174.084 174.700 -0.056 0.000 0.989 80 T CA 0.220 62.298 62.100 -0.036 0.000 1.139 80 T CB -0.730 68.122 68.868 -0.027 0.000 0.920 80 T HN 0.457 nan 8.240 nan 0.000 0.537 81 L N 4.945 126.143 121.223 -0.042 0.000 2.372 81 L HA 0.630 4.970 4.340 0.001 0.000 0.274 81 L C -0.182 176.669 176.870 -0.032 0.000 0.988 81 L CA -1.064 53.753 54.840 -0.039 0.000 0.833 81 L CB 1.723 43.771 42.059 -0.019 0.000 1.236 81 L HN 0.507 nan 8.230 nan 0.000 0.410 82 R N 3.265 123.740 120.500 -0.042 0.000 2.513 82 R HA 0.359 4.699 4.340 0.001 0.000 0.301 82 R C -0.299 175.972 176.300 -0.049 0.000 0.968 82 R CA -0.468 55.603 56.100 -0.048 0.000 0.872 82 R CB 0.967 31.237 30.300 -0.049 0.000 1.177 82 R HN 0.515 nan 8.270 nan 0.000 0.444 83 Q N 1.343 121.095 119.800 -0.080 0.000 2.408 83 Q HA -0.235 4.105 4.340 0.001 0.000 0.290 83 Q C -0.515 175.477 176.000 -0.014 0.000 1.221 83 Q CA 1.373 57.125 55.803 -0.085 0.000 0.895 83 Q CB -1.792 26.891 28.738 -0.092 0.000 1.241 83 Q HN 0.735 nan 8.270 nan 0.000 0.494 84 A N 0.655 123.487 122.820 0.021 0.000 2.366 84 A HA 0.463 4.783 4.320 0.001 0.000 0.249 84 A C 0.958 178.594 177.584 0.087 0.000 1.084 84 A CA 0.498 52.609 52.037 0.125 0.000 0.794 84 A CB 0.431 19.503 19.000 0.120 0.000 1.034 84 A HN 0.427 nan 8.150 nan 0.000 0.491 85 T N -1.296 113.309 114.554 0.084 0.000 2.934 85 T HA 0.364 4.714 4.350 0.001 0.000 0.283 85 T C 0.667 175.330 174.700 -0.061 0.000 1.005 85 T CA -0.128 61.925 62.100 -0.079 0.000 1.041 85 T CB 0.959 69.661 68.868 -0.278 0.000 1.042 85 T HN 0.657 nan 8.240 nan 0.000 0.505 86 E N 0.277 120.447 120.200 -0.051 0.000 2.160 86 E HA -0.205 4.146 4.350 0.001 0.000 0.195 86 E C 1.838 178.420 176.600 -0.031 0.000 0.991 86 E CA 1.188 57.577 56.400 -0.020 0.000 0.810 86 E CB -0.016 29.677 29.700 -0.012 0.000 0.742 86 E HN 0.872 nan 8.360 nan 0.000 0.466 87 E N 0.522 120.662 120.200 -0.100 0.000 2.110 87 E HA -0.213 4.137 4.350 0.001 0.000 0.193 87 E C 1.732 178.330 176.600 -0.004 0.000 0.988 87 E CA 1.032 57.382 56.400 -0.083 0.000 0.804 87 E CB 0.010 29.620 29.700 -0.150 0.000 0.745 87 E HN 0.500 nan 8.360 nan 0.000 0.458 88 H N -0.730 118.336 119.070 -0.006 0.000 2.326 88 H HA -0.096 4.460 4.556 0.001 0.000 0.301 88 H C 2.342 177.661 175.328 -0.016 0.000 1.081 88 H CA 1.202 57.243 56.048 -0.011 0.000 1.334 88 H CB 0.186 29.939 29.762 -0.015 0.000 1.385 88 H HN 0.007 nan 8.280 nan 0.000 0.504 89 V N 1.131 121.114 119.914 0.114 0.000 2.219 89 V HA -0.349 3.771 4.120 0.001 0.000 0.248 89 V C 2.339 178.448 176.094 0.026 0.000 1.053 89 V CA 2.057 64.385 62.300 0.046 0.000 1.009 89 V CB -0.561 31.282 31.823 0.033 0.000 0.636 89 V HN 0.368 nan 8.190 nan 0.000 0.445 90 R N -0.038 120.481 120.500 0.032 0.000 2.179 90 R HA -0.241 4.099 4.340 0.001 0.000 0.238 90 R C 2.418 178.733 176.300 0.026 0.000 1.119 90 R CA 2.060 58.179 56.100 0.031 0.000 0.915 90 R CB -0.491 29.828 30.300 0.032 0.000 0.870 90 R HN 0.330 nan 8.270 nan 0.000 0.432 91 K N -0.263 120.161 120.400 0.039 0.000 2.281 91 K HA -0.106 4.214 4.320 0.001 0.000 0.203 91 K C 1.779 178.386 176.600 0.011 0.000 1.046 91 K CA 1.391 57.699 56.287 0.036 0.000 0.938 91 K CB -0.093 32.442 32.500 0.060 0.000 0.737 91 K HN 0.300 nan 8.250 nan 0.000 0.458 92 A N 1.101 123.918 122.820 -0.005 0.000 1.997 92 A HA 0.033 4.353 4.320 0.001 0.000 0.212 92 A C 1.059 178.573 177.584 -0.117 0.000 1.178 92 A CA -0.195 51.815 52.037 -0.046 0.000 0.698 92 A CB -0.249 18.726 19.000 -0.042 0.000 0.842 92 A HN 0.309 nan 8.150 nan 0.000 0.458 93 I N -0.675 119.812 120.570 -0.138 0.000 2.741 93 I HA 0.318 4.489 4.170 0.001 0.000 0.288 93 I C 0.875 176.811 176.117 -0.301 0.000 1.192 93 I CA 0.423 61.565 61.300 -0.264 0.000 1.426 93 I CB 0.817 38.647 38.000 -0.284 0.000 1.367 93 I HN 0.072 nan 8.210 nan 0.000 0.563 94 A N 4.854 127.417 122.820 -0.429 0.000 2.220 94 A HA 0.712 5.032 4.320 0.001 0.000 0.211 94 A C 1.047 178.403 177.584 -0.380 0.000 1.176 94 A CA 0.631 52.436 52.037 -0.386 0.000 0.834 94 A CB -0.671 17.976 19.000 -0.589 0.000 0.868 94 A HN 1.325 nan 8.150 nan 0.000 0.488 95 G N -2.209 106.239 108.800 -0.587 0.000 2.322 95 G HA2 0.469 4.429 3.960 0.001 0.000 0.295 95 G HA3 0.469 4.429 3.960 0.001 0.000 0.295 95 G C -1.722 172.799 174.900 -0.632 0.000 1.369 95 G CA -0.689 44.156 45.100 -0.424 0.000 0.821 95 G HN 0.178 nan 8.290 nan 0.000 0.536 96 Y N -0.946 119.433 120.300 0.132 0.000 2.524 96 Y HA 0.796 5.346 4.550 0.000 0.000 0.347 96 Y C 0.700 176.720 175.900 0.201 0.000 1.005 96 Y CA -0.005 58.149 58.100 0.090 0.000 1.025 96 Y CB 2.645 40.917 38.460 -0.312 0.000 1.275 96 Y HN 1.105 nan 8.280 nan 0.000 0.460 97 G N 0.110 108.879 108.800 -0.052 0.000 2.682 97 G HA2 0.613 4.573 3.960 0.001 0.000 0.303 97 G HA3 0.613 4.573 3.960 0.001 0.000 0.303 97 G C -1.786 172.633 174.900 -0.801 0.000 1.341 97 G CA -0.740 44.036 45.100 -0.540 0.000 0.784 97 G HN 0.771 nan 8.290 nan 0.000 0.497 98 V N -2.631 116.949 119.914 -0.557 0.000 2.715 98 V HA 0.989 5.109 4.120 0.001 0.000 0.310 98 V C 0.206 176.209 176.094 -0.152 0.000 1.054 98 V CA -0.396 61.717 62.300 -0.312 0.000 0.928 98 V CB 0.928 32.703 31.823 -0.079 0.000 1.007 98 V HN 1.980 nan 8.190 nan 0.000 0.437 99 A N 3.330 126.099 122.820 -0.086 0.000 2.569 99 A HA 0.930 5.250 4.320 0.001 0.000 0.290 99 A C -1.273 176.313 177.584 0.003 0.000 1.136 99 A CA -0.876 51.130 52.037 -0.051 0.000 0.710 99 A CB 1.916 20.880 19.000 -0.059 0.000 1.303 99 A HN 0.936 nan 8.150 nan 0.000 0.413 100 L N 1.291 122.523 121.223 0.014 0.000 2.343 100 L HA 0.335 4.675 4.340 0.001 0.000 0.278 100 L C -0.969 175.934 176.870 0.055 0.000 0.996 100 L CA -0.612 54.263 54.840 0.057 0.000 0.831 100 L CB 1.817 43.921 42.059 0.074 0.000 1.232 100 L HN 0.834 nan 8.230 nan 0.000 0.413 101 D N 4.307 124.758 120.400 0.084 0.000 2.558 101 D HA 0.163 4.803 4.640 0.001 0.000 0.221 101 D C -0.180 176.183 176.300 0.105 0.000 1.143 101 D CA -0.420 53.643 54.000 0.105 0.000 1.010 101 D CB 0.245 41.145 40.800 0.167 0.000 1.068 101 D HN 0.083 nan 8.370 nan 0.000 0.511 102 L N 2.335 123.606 121.223 0.080 0.000 2.540 102 L HA 0.225 4.565 4.340 0.001 0.000 0.276 102 L C 0.840 177.812 176.870 0.170 0.000 1.212 102 L CA 0.568 55.499 54.840 0.151 0.000 0.893 102 L CB 0.753 42.915 42.059 0.172 0.000 1.138 102 L HN 0.394 nan 8.230 nan 0.000 0.491 103 T N 4.329 119.023 114.554 0.233 0.000 2.933 103 T HA 0.508 4.858 4.350 0.001 0.000 0.305 103 T C -0.551 174.219 174.700 0.117 0.000 1.092 103 T CA -0.790 61.425 62.100 0.191 0.000 1.008 103 T CB 0.687 69.544 68.868 -0.019 0.000 1.102 103 T HN 0.351 nan 8.240 nan 0.000 0.469 104 L N 5.760 127.028 121.223 0.075 0.000 2.358 104 L HA 0.354 4.694 4.340 0.001 0.000 0.274 104 L C 1.844 178.574 176.870 -0.233 0.000 1.136 104 L CA -1.039 53.722 54.840 -0.131 0.000 0.970 104 L CB 0.366 42.305 42.059 -0.201 0.000 1.314 104 L HN 0.608 nan 8.230 nan 0.000 0.427 105 R N 1.029 121.321 120.500 -0.347 0.000 2.094 105 R HA -0.190 4.151 4.340 0.001 0.000 0.239 105 R C 1.254 177.373 176.300 -0.302 0.000 1.137 105 R CA 1.548 57.394 56.100 -0.423 0.000 0.943 105 R CB -0.395 29.470 30.300 -0.725 0.000 0.850 105 R HN 0.549 nan 8.270 nan 0.000 0.433 106 D N 0.306 120.563 120.400 -0.237 0.000 2.106 106 D HA -0.133 4.507 4.640 0.001 0.000 0.191 106 D C 2.063 178.264 176.300 -0.165 0.000 0.997 106 D CA 1.292 55.195 54.000 -0.162 0.000 0.834 106 D CB -0.350 40.385 40.800 -0.108 0.000 0.956 106 D HN -0.011 nan 8.370 nan 0.000 0.448 107 V N 0.435 120.242 119.914 -0.179 0.000 2.332 107 V HA -0.255 3.865 4.120 0.001 0.000 0.248 107 V C 2.492 178.446 176.094 -0.232 0.000 1.055 107 V CA 1.654 63.839 62.300 -0.191 0.000 1.038 107 V CB -0.524 31.165 31.823 -0.223 0.000 0.651 107 V HN 0.258 nan 8.190 nan 0.000 0.450 108 Q N -0.053 119.563 119.800 -0.307 0.000 2.084 108 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 108 Q C 2.339 178.121 176.000 -0.364 0.000 0.978 108 Q CA 1.897 57.428 55.803 -0.454 0.000 0.844 108 Q CB -0.473 27.911 28.738 -0.590 0.000 0.898 108 Q HN 0.692 nan 8.270 nan 0.000 0.426 109 G N 1.391 110.032 108.800 -0.266 0.000 2.476 109 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 109 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 109 G C 0.629 175.450 174.900 -0.131 0.000 1.164 109 G CA 0.464 45.456 45.100 -0.180 0.000 0.768 109 G HN 0.248 nan 8.290 nan 0.000 0.560 113 K N 1.751 122.155 120.400 0.006 0.000 2.218 113 K HA -0.025 4.296 4.320 0.001 0.000 0.205 113 K C 1.577 178.187 176.600 0.017 0.000 1.046 113 K CA 1.748 58.040 56.287 0.008 0.000 0.933 113 K CB -0.119 32.374 32.500 -0.011 0.000 0.728 113 K HN 0.349 nan 8.250 nan 0.000 0.454 114 A N -0.644 122.188 122.820 0.021 0.000 2.267 114 A HA 0.355 4.676 4.320 0.001 0.000 0.213 114 A C 1.104 178.714 177.584 0.044 0.000 1.192 114 A CA 0.435 52.487 52.037 0.025 0.000 0.851 114 A CB -0.220 18.788 19.000 0.014 0.000 0.881 114 A HN 0.261 nan 8.150 nan 0.000 0.494 115 G N 0.090 108.932 108.800 0.071 0.000 2.338 115 G HA2 -0.234 3.727 3.960 0.001 0.000 0.296 115 G HA3 -0.234 3.727 3.960 0.001 0.000 0.296 115 G C -0.133 174.817 174.900 0.083 0.000 1.040 115 G CA 0.550 45.701 45.100 0.084 0.000 1.004 115 G HN 0.658 nan 8.290 nan 0.000 0.509 116 Q N -0.730 119.141 119.800 0.118 0.000 2.359 116 Q HA 0.529 4.869 4.340 0.001 0.000 0.275 116 Q C -2.220 173.891 176.000 0.184 0.000 1.082 116 Q CA -2.082 53.784 55.803 0.106 0.000 0.849 116 Q CB 1.450 30.228 28.738 0.067 0.000 1.377 116 Q HN 0.193 nan 8.270 nan 0.000 0.452 117 P HA -0.123 nan 4.420 nan 0.000 0.269 117 P C -0.515 176.972 177.300 0.312 0.000 1.205 117 P CA 0.189 63.373 63.100 0.139 0.000 0.780 117 P CB 0.369 32.111 31.700 0.070 0.000 0.858 118 W N -0.001 121.259 121.300 -0.066 0.000 3.107 118 W HA 0.122 4.782 4.660 0.000 0.000 0.293 118 W C 1.665 178.121 176.519 -0.105 0.000 1.239 118 W CA 0.117 57.393 57.345 -0.115 0.000 1.653 118 W CB -0.853 28.492 29.460 -0.191 0.000 1.068 118 W HN 0.417 nan 8.180 nan 0.000 0.615 119 E N 0.797 121.090 120.200 0.154 0.000 2.169 119 E HA -0.256 4.094 4.350 0.001 0.000 0.202 119 E C 1.805 178.437 176.600 0.052 0.000 1.016 119 E CA 1.963 58.413 56.400 0.083 0.000 0.817 119 E CB -0.197 29.535 29.700 0.053 0.000 0.736 119 E HN 0.188 nan 8.360 nan 0.000 0.462 120 K N -0.540 119.868 120.400 0.013 0.000 2.097 120 K HA -0.034 4.286 4.320 0.001 0.000 0.206 120 K C 2.027 178.623 176.600 -0.007 0.000 1.049 120 K CA 1.221 57.480 56.287 -0.047 0.000 0.933 120 K CB -0.059 32.359 32.500 -0.138 0.000 0.717 120 K HN 0.150 nan 8.250 nan 0.000 0.442 121 A N 0.643 123.440 122.820 -0.038 0.000 2.030 121 A HA 0.008 4.328 4.320 0.001 0.000 0.215 121 A C 1.655 179.288 177.584 0.081 0.000 1.164 121 A CA 0.893 52.904 52.037 -0.043 0.000 0.697 121 A CB 0.249 19.093 19.000 -0.260 0.000 0.827 121 A HN -0.008 nan 8.150 nan 0.000 0.457 122 K N -1.205 119.190 120.400 -0.009 0.000 2.373 122 K HA 0.380 4.700 4.320 0.001 0.000 0.200 122 K C 0.899 177.439 176.600 -0.099 0.000 1.054 122 K CA 0.834 57.070 56.287 -0.084 0.000 1.065 122 K CB 0.895 33.225 32.500 -0.284 0.000 0.886 122 K HN 0.351 nan 8.250 nan 0.000 0.546 123 A N 1.063 123.847 122.820 -0.059 0.000 2.545 123 A HA 0.232 4.553 4.320 0.001 0.000 0.263 123 A C 0.471 177.972 177.584 -0.139 0.000 1.202 123 A CA -0.572 51.404 52.037 -0.103 0.000 0.959 123 A CB -0.328 18.675 19.000 0.005 0.000 1.124 123 A HN 0.198 nan 8.150 nan 0.000 0.543 124 F N 0.075 120.027 119.950 0.004 0.000 2.587 124 F HA 0.344 4.871 4.527 0.000 0.000 0.327 124 F C -0.185 175.637 175.800 0.037 0.000 1.232 124 F CA -1.229 56.781 58.000 0.016 0.000 1.353 124 F CB -0.193 38.820 39.000 0.021 0.000 1.156 124 F HN 0.011 nan 8.300 nan 0.000 0.599 125 D N 0.783 121.342 120.400 0.265 0.000 2.488 125 D HA -0.000 4.640 4.640 0.001 0.000 0.238 125 D C 0.037 176.416 176.300 0.132 0.000 1.138 125 D CA 0.797 54.889 54.000 0.153 0.000 0.873 125 D CB -0.229 40.675 40.800 0.173 0.000 1.183 125 D HN 0.690 nan 8.370 nan 0.000 0.458 126 N N 0.220 118.934 118.700 0.023 0.000 2.705 126 N HA -0.216 4.525 4.740 0.001 0.000 0.255 126 N C 0.016 175.491 175.510 -0.059 0.000 1.008 126 N CA 0.941 53.996 53.050 0.008 0.000 0.742 126 N CB -1.152 37.386 38.487 0.085 0.000 0.906 126 N HN 0.342 nan 8.380 nan 0.000 0.541 127 S N -3.010 112.499 115.700 -0.319 0.000 2.582 127 S HA 0.332 4.802 4.470 0.001 0.000 0.234 127 S C 0.400 174.841 174.600 -0.265 0.000 0.961 127 S CA -0.174 57.666 58.200 -0.600 0.000 0.953 127 S CB 0.671 63.015 63.200 -1.427 0.000 0.800 127 S HN 0.548 nan 8.310 nan 0.000 0.471 128 C N 2.710 121.914 119.300 -0.159 0.000 3.493 128 C HA 0.508 4.969 4.460 0.001 0.000 0.228 128 C C -3.064 171.852 174.990 -0.123 0.000 1.227 128 C CA -1.835 57.113 59.018 -0.117 0.000 1.291 128 C CB -0.503 27.160 27.740 -0.129 0.000 1.820 128 C HN 0.320 nan 8.230 nan 0.000 0.547 129 P HA 0.389 nan 4.420 nan 0.000 0.269 129 P C -0.830 176.412 177.300 -0.097 0.000 1.209 129 P CA 0.004 63.067 63.100 -0.061 0.000 0.776 129 P CB 0.712 32.411 31.700 -0.002 0.000 0.876 130 L N 1.828 122.979 121.223 -0.120 0.000 2.472 130 L HA 0.489 4.830 4.340 0.001 0.000 0.260 130 L C -0.047 176.758 176.870 -0.110 0.000 0.963 130 L CA -0.368 54.377 54.840 -0.158 0.000 0.829 130 L CB 1.873 43.771 42.059 -0.268 0.000 1.348 130 L HN 0.455 nan 8.230 nan 0.000 0.408 131 S N 2.016 117.613 115.700 -0.173 0.000 2.652 131 S HA 0.808 5.278 4.470 0.001 0.000 0.267 131 S C 0.439 174.834 174.600 -0.341 0.000 1.201 131 S CA -0.110 58.000 58.200 -0.150 0.000 0.996 131 S CB 0.752 63.971 63.200 0.031 0.000 1.054 131 S HN 0.990 nan 8.310 nan 0.000 0.561 132 G N -0.925 107.714 108.800 -0.269 0.000 2.616 132 G HA2 0.511 4.471 3.960 0.001 0.000 0.268 132 G HA3 0.511 4.471 3.960 0.001 0.000 0.268 132 G C -1.066 173.734 174.900 -0.166 0.000 1.213 132 G CA -0.804 44.106 45.100 -0.316 0.000 0.926 132 G HN 0.524 nan 8.290 nan 0.000 0.523 133 F N -1.181 118.854 119.950 0.142 0.000 2.492 133 F HA 0.524 5.051 4.527 0.000 0.000 0.327 133 F C 0.451 176.408 175.800 0.262 0.000 1.079 133 F CA -0.565 57.541 58.000 0.177 0.000 0.967 133 F CB 2.227 41.229 39.000 0.003 0.000 1.169 133 F HN 0.076 nan 8.300 nan 0.000 0.472 134 I N 3.974 124.854 120.570 0.516 0.000 2.339 134 I HA 0.300 4.470 4.170 0.001 0.000 0.290 134 I C -2.336 174.006 176.117 0.375 0.000 0.994 134 I CA -2.223 59.325 61.300 0.415 0.000 1.191 134 I CB 1.539 39.806 38.000 0.445 0.000 1.343 134 I HN 0.234 nan 8.210 nan 0.000 0.458 135 P HA -0.115 nan 4.420 nan 0.000 0.263 135 P C 0.474 177.920 177.300 0.244 0.000 1.168 135 P CA 0.329 63.547 63.100 0.197 0.000 0.759 135 P CB 0.759 32.564 31.700 0.174 0.000 0.782 136 A N 4.821 127.733 122.820 0.153 0.000 1.869 136 A HA -0.202 4.118 4.320 0.001 0.000 0.218 136 A C 1.644 179.395 177.584 0.279 0.000 1.203 136 A CA 2.173 54.350 52.037 0.233 0.000 0.638 136 A CB -1.544 17.505 19.000 0.081 0.000 0.831 136 A HN 0.578 nan 8.150 nan 0.000 0.450 137 A N -1.251 121.679 122.820 0.184 0.000 3.117 137 A HA 0.483 4.803 4.320 0.001 0.000 0.255 137 A C 0.697 178.375 177.584 0.156 0.000 1.583 137 A CA 0.757 52.889 52.037 0.158 0.000 1.234 137 A CB -0.559 18.506 19.000 0.109 0.000 1.076 137 A HN 0.643 nan 8.150 nan 0.000 0.653 138 E N -1.310 119.015 120.200 0.208 0.000 2.581 138 E HA 0.113 4.463 4.350 0.001 0.000 0.195 138 E C -0.705 176.016 176.600 0.202 0.000 0.936 138 E CA -0.334 56.169 56.400 0.172 0.000 1.387 138 E CB 0.175 29.975 29.700 0.168 0.000 1.424 138 E HN 0.439 nan 8.360 nan 0.000 0.742 139 F N 2.575 122.595 119.950 0.117 0.000 2.466 139 F HA 0.273 4.800 4.527 0.001 0.000 0.363 139 F C -0.289 175.528 175.800 0.029 0.000 1.109 139 F CA 0.412 58.468 58.000 0.093 0.000 1.161 139 F CB 0.903 39.977 39.000 0.124 0.000 1.117 139 F HN -0.272 nan 8.300 nan 0.000 0.539 140 T N 5.791 120.102 114.554 -0.405 0.000 2.737 140 T HA 0.586 4.936 4.350 0.001 0.000 0.296 140 T C 0.248 174.634 174.700 -0.523 0.000 0.922 140 T CA 0.435 62.337 62.100 -0.329 0.000 1.079 140 T CB 0.127 68.842 68.868 -0.256 0.000 0.892 140 T HN 1.132 nan 8.240 nan 0.000 0.514 141 G N 3.003 111.651 108.800 -0.253 0.000 2.371 141 G HA2 0.078 4.038 3.960 0.001 0.000 0.663 141 G HA3 0.078 4.038 3.960 0.001 0.000 0.663 141 G C -1.524 173.418 174.900 0.070 0.000 1.311 141 G CA -1.050 43.950 45.100 -0.166 0.000 0.985 141 G HN 0.677 nan 8.290 nan 0.000 0.566 142 D N 0.693 121.154 120.400 0.101 0.000 2.396 142 D HA 0.600 5.240 4.640 0.001 0.000 0.225 142 D C -0.767 175.636 176.300 0.171 0.000 1.121 142 D CA -2.158 51.919 54.000 0.128 0.000 0.853 142 D CB 1.600 42.435 40.800 0.059 0.000 1.043 142 D HN 0.015 nan 8.370 nan 0.000 0.500 143 P HA -0.221 nan 4.420 nan 0.000 0.218 143 P C 1.029 178.309 177.300 -0.032 0.000 1.154 143 P CA 1.175 64.155 63.100 -0.200 0.000 0.872 143 P CB 0.250 31.506 31.700 -0.741 0.000 0.790 144 Q N -1.155 118.640 119.800 -0.008 0.000 2.500 144 Q HA -0.081 4.260 4.340 0.001 0.000 0.213 144 Q C 0.249 176.269 176.000 0.034 0.000 0.974 144 Q CA 0.990 56.801 55.803 0.014 0.000 0.918 144 Q CB -0.897 27.847 28.738 0.009 0.000 0.980 144 Q HN 0.079 nan 8.270 nan 0.000 0.505 145 N N -0.527 118.208 118.700 0.059 0.000 2.664 145 N HA 0.165 4.905 4.740 0.001 0.000 0.287 145 N C -1.702 173.863 175.510 0.092 0.000 1.869 145 N CA -0.102 52.986 53.050 0.064 0.000 0.832 145 N CB 0.630 39.141 38.487 0.041 0.000 1.293 145 N HN -0.145 nan 8.380 nan 0.000 0.498 146 T N -0.084 114.552 114.554 0.136 0.000 2.888 146 T HA 0.369 4.720 4.350 0.001 0.000 0.284 146 T C -0.205 174.599 174.700 0.174 0.000 1.017 146 T CA -0.167 62.044 62.100 0.185 0.000 1.022 146 T CB 1.416 70.484 68.868 0.334 0.000 1.013 146 T HN 0.043 nan 8.240 nan 0.000 0.465 147 T N 3.569 118.209 114.554 0.144 0.000 2.832 147 T HA 0.497 4.847 4.350 0.001 0.000 0.296 147 T C -0.426 174.380 174.700 0.176 0.000 0.968 147 T CA -0.220 61.954 62.100 0.124 0.000 1.107 147 T CB -0.078 68.826 68.868 0.059 0.000 0.916 147 T HN 0.261 nan 8.240 nan 0.000 0.517 148 L N 3.878 125.193 121.223 0.153 0.000 2.381 148 L HA 0.643 4.983 4.340 0.001 0.000 0.274 148 L C -0.068 176.859 176.870 0.095 0.000 0.988 148 L CA -0.707 54.225 54.840 0.154 0.000 0.824 148 L CB 1.870 44.005 42.059 0.126 0.000 1.263 148 L HN 0.719 nan 8.230 nan 0.000 0.410 149 S N 3.727 119.487 115.700 0.100 0.000 2.541 149 S HA 0.791 5.262 4.470 0.001 0.000 0.271 149 S C -1.191 173.442 174.600 0.055 0.000 1.133 149 S CA -0.820 57.417 58.200 0.062 0.000 0.876 149 S CB 2.434 65.665 63.200 0.051 0.000 1.105 149 S HN 0.604 nan 8.310 nan 0.000 0.470 150 L N 2.163 123.398 121.223 0.020 0.000 2.470 150 L HA 0.758 5.098 4.340 0.001 0.000 0.268 150 L C -0.943 175.894 176.870 -0.056 0.000 0.964 150 L CA -0.264 54.563 54.840 -0.021 0.000 0.839 150 L CB 2.016 44.042 42.059 -0.055 0.000 1.276 150 L HN 1.067 nan 8.230 nan 0.000 0.403 151 S N 3.668 119.334 115.700 -0.057 0.000 2.503 151 S HA 0.816 5.286 4.470 0.001 0.000 0.301 151 S C -0.863 173.685 174.600 -0.088 0.000 1.087 151 S CA -0.706 57.460 58.200 -0.057 0.000 1.042 151 S CB 2.045 65.232 63.200 -0.021 0.000 1.043 151 S HN 0.365 nan 8.310 nan 0.000 0.489 152 V N 3.256 123.116 119.914 -0.089 0.000 2.448 152 V HA 0.450 4.571 4.120 0.001 0.000 0.295 152 V C -0.259 175.812 176.094 -0.038 0.000 1.025 152 V CA -0.966 61.284 62.300 -0.083 0.000 0.859 152 V CB 0.833 32.595 31.823 -0.101 0.000 0.988 152 V HN 1.055 nan 8.190 nan 0.000 0.431 153 N N 4.272 122.956 118.700 -0.025 0.000 2.705 153 N HA -0.235 4.505 4.740 0.001 0.000 0.255 153 N C 1.248 176.752 175.510 -0.009 0.000 1.008 153 N CA 1.360 54.403 53.050 -0.012 0.000 0.742 153 N CB -0.952 37.530 38.487 -0.008 0.000 0.906 153 N HN 1.517 nan 8.380 nan 0.000 0.541 154 G N -0.518 108.276 108.800 -0.009 0.000 2.267 154 G HA2 -0.374 3.586 3.960 0.001 0.000 0.257 154 G HA3 -0.374 3.586 3.960 0.001 0.000 0.257 154 G C -0.142 174.755 174.900 -0.006 0.000 0.998 154 G CA 0.770 45.867 45.100 -0.005 0.000 0.620 154 G HN 0.706 nan 8.290 nan 0.000 0.529 155 E N 0.958 121.152 120.200 -0.010 0.000 2.146 155 E HA 0.479 4.829 4.350 0.001 0.000 0.282 155 E C 0.220 176.812 176.600 -0.013 0.000 0.989 155 E CA -0.580 55.815 56.400 -0.008 0.000 0.799 155 E CB 0.435 30.132 29.700 -0.005 0.000 1.088 155 E HN 0.393 nan 8.360 nan 0.000 0.397 156 Q N 4.198 123.995 119.800 -0.006 0.000 2.297 156 Q HA 0.069 4.409 4.340 0.001 0.000 0.267 156 Q C 0.380 176.381 176.000 0.001 0.000 1.006 156 Q CA 0.255 56.055 55.803 -0.005 0.000 0.896 156 Q CB 0.686 29.426 28.738 0.003 0.000 1.186 156 Q HN 0.634 nan 8.270 nan 0.000 0.392 157 R N 2.090 122.591 120.500 0.001 0.000 2.344 157 R HA 0.167 4.507 4.340 0.001 0.000 0.209 157 R C -0.074 176.257 176.300 0.052 0.000 0.886 157 R CA 0.248 56.370 56.100 0.036 0.000 1.040 157 R CB 0.968 31.313 30.300 0.075 0.000 1.114 157 R HN 0.604 nan 8.270 nan 0.000 0.547 158 Q N 0.812 120.633 119.800 0.036 0.000 2.305 158 Q HA 0.295 4.635 4.340 0.001 0.000 0.271 158 Q C -1.564 174.447 176.000 0.019 0.000 1.046 158 Q CA -0.645 55.176 55.803 0.031 0.000 0.798 158 Q CB 2.764 31.530 28.738 0.047 0.000 1.286 158 Q HN -0.195 nan 8.270 nan 0.000 0.435 159 Q N 0.919 120.728 119.800 0.015 0.000 2.295 159 Q HA 0.747 5.087 4.340 0.001 0.000 0.268 159 Q C -1.625 174.392 176.000 0.029 0.000 1.010 159 Q CA -0.292 55.526 55.803 0.025 0.000 0.856 159 Q CB 2.025 30.779 28.738 0.026 0.000 1.349 159 Q HN 0.774 nan 8.270 nan 0.000 0.412 160 G N 0.606 109.436 108.800 0.049 0.000 2.430 160 G HA2 0.546 4.506 3.960 0.001 0.000 0.300 160 G HA3 0.546 4.506 3.960 0.001 0.000 0.300 160 G C -1.589 173.388 174.900 0.128 0.000 1.330 160 G CA 0.002 45.154 45.100 0.087 0.000 0.813 160 G HN 0.659 nan 8.290 nan 0.000 0.487 161 T N -1.685 112.978 114.554 0.183 0.000 2.916 161 T HA 0.559 4.909 4.350 0.001 0.000 0.292 161 T C 1.391 176.234 174.700 0.239 0.000 1.055 161 T CA 0.536 62.741 62.100 0.174 0.000 1.009 161 T CB 1.464 70.398 68.868 0.110 0.000 1.118 161 T HN 0.480 nan 8.240 nan 0.000 0.497 162 T N 2.404 117.070 114.554 0.187 0.000 3.007 162 T HA 0.034 4.385 4.350 0.001 0.000 0.270 162 T C 2.054 176.770 174.700 0.027 0.000 1.107 162 T CA 1.090 63.277 62.100 0.144 0.000 1.118 162 T CB -0.367 68.571 68.868 0.118 0.000 0.889 162 T HN 0.696 nan 8.240 nan 0.000 0.506 163 A N 1.370 124.213 122.820 0.038 0.000 2.121 163 A HA -0.009 4.311 4.320 0.001 0.000 0.218 163 A C 1.086 178.642 177.584 -0.047 0.000 1.154 163 A CA 0.665 52.700 52.037 -0.005 0.000 0.679 163 A CB -0.121 18.888 19.000 0.015 0.000 0.795 163 A HN 0.353 nan 8.150 nan 0.000 0.458 167 H N 4.804 123.813 119.070 -0.101 0.000 2.594 167 H HA 0.375 4.931 4.556 0.000 0.000 0.304 167 H C 0.032 175.318 175.328 -0.070 0.000 1.068 167 H CA -0.481 55.519 56.048 -0.080 0.000 1.308 167 H CB 1.303 31.018 29.762 -0.078 0.000 1.409 167 H HN 0.004 nan 8.280 nan 0.000 0.460 168 K N 2.570 122.982 120.400 0.020 0.000 2.188 168 K HA 0.035 4.355 4.320 0.001 0.000 0.246 168 K C 1.733 178.358 176.600 0.042 0.000 1.026 168 K CA -0.332 55.959 56.287 0.006 0.000 0.871 168 K CB 1.015 33.515 32.500 -0.000 0.000 1.042 168 K HN 0.501 nan 8.250 nan 0.000 0.509 169 I N 0.615 121.208 120.570 0.039 0.000 2.113 169 I HA -0.266 3.904 4.170 0.001 0.000 0.238 169 I C 2.299 178.450 176.117 0.056 0.000 1.070 169 I CA 1.517 62.851 61.300 0.057 0.000 1.332 169 I CB -0.497 37.549 38.000 0.077 0.000 1.044 169 I HN 0.464 nan 8.210 nan 0.000 0.402 170 V N -0.616 119.329 119.914 0.051 0.000 2.515 170 V HA -0.055 4.066 4.120 0.001 0.000 0.250 170 V C -0.499 175.627 176.094 0.052 0.000 1.058 170 V CA 1.264 63.591 62.300 0.045 0.000 1.064 170 V CB -2.188 29.658 31.823 0.038 0.000 0.675 170 V HN 0.231 nan 8.190 nan 0.000 0.461 171 P HA -0.063 nan 4.420 nan 0.000 0.215 171 P C 2.086 179.451 177.300 0.108 0.000 1.157 171 P CA 1.265 64.410 63.100 0.075 0.000 0.859 171 P CB -0.143 31.600 31.700 0.070 0.000 0.786 172 L N -0.373 120.913 121.223 0.104 0.000 1.989 172 L HA -0.174 4.167 4.340 0.001 0.000 0.211 172 L C 2.236 179.188 176.870 0.136 0.000 1.071 172 L CA 1.863 56.773 54.840 0.116 0.000 0.749 172 L CB -1.331 40.782 42.059 0.089 0.000 0.890 172 L HN -0.128 nan 8.230 nan 0.000 0.431 173 I N -0.603 120.017 120.570 0.084 0.000 2.208 173 I HA -0.349 3.822 4.170 0.001 0.000 0.245 173 I C 2.567 178.721 176.117 0.062 0.000 1.097 173 I CA 1.265 62.599 61.300 0.057 0.000 1.363 173 I CB -0.648 37.365 38.000 0.022 0.000 1.051 173 I HN 0.405 nan 8.210 nan 0.000 0.413 174 A N 0.161 123.025 122.820 0.073 0.000 1.883 174 A HA -0.233 4.087 4.320 0.001 0.000 0.217 174 A C 1.455 179.084 177.584 0.075 0.000 1.186 174 A CA 1.067 53.142 52.037 0.063 0.000 0.624 174 A CB -0.831 18.207 19.000 0.064 0.000 0.822 174 A HN 0.429 nan 8.150 nan 0.000 0.444 178 K N 0.576 120.769 120.400 -0.346 0.000 2.148 178 K HA 0.160 4.480 4.320 0.001 0.000 0.204 178 K C 0.805 176.896 176.600 -0.848 0.000 1.050 178 K CA 1.983 57.903 56.287 -0.612 0.000 0.942 178 K CB -0.247 31.735 32.500 -0.864 0.000 0.724 178 K HN 0.511 nan 8.250 nan 0.000 0.446 179 F N -0.963 118.556 119.950 -0.717 0.000 2.500 179 F HA 0.200 4.727 4.527 -0.000 0.000 0.285 179 F C 0.443 175.762 175.800 -0.801 0.000 1.088 179 F CA -0.243 57.211 58.000 -0.911 0.000 1.432 179 F CB 0.278 38.404 39.000 -1.457 0.000 1.131 179 F HN -0.215 nan 8.300 nan 0.000 0.582 180 F N -0.816 119.174 119.950 0.068 0.000 2.547 180 F HA 0.418 4.945 4.527 0.001 0.000 0.316 180 F C 0.272 176.059 175.800 -0.022 0.000 1.121 180 F CA -1.526 56.480 58.000 0.009 0.000 0.911 180 F CB 1.125 40.125 39.000 0.000 0.000 1.179 180 F HN -0.413 nan 8.300 nan 0.000 0.443 181 T N 4.559 119.186 114.554 0.121 0.000 2.834 181 T HA 0.435 4.785 4.350 0.001 0.000 0.298 181 T C -0.447 174.290 174.700 0.061 0.000 0.966 181 T CA -0.418 61.711 62.100 0.049 0.000 1.141 181 T CB -0.072 68.808 68.868 0.019 0.000 0.905 181 T HN 0.532 nan 8.240 nan 0.000 0.535 182 L N 5.839 127.082 121.223 0.034 0.000 2.260 182 L HA 0.477 4.817 4.340 0.001 0.000 0.289 182 L C 0.779 177.646 176.870 -0.006 0.000 1.057 182 L CA -0.730 54.119 54.840 0.016 0.000 0.811 182 L CB 0.746 42.804 42.059 -0.002 0.000 1.184 182 L HN 0.557 nan 8.230 nan 0.000 0.429 183 K N 1.845 122.245 120.400 0.000 0.000 2.109 183 K HA 0.653 4.973 4.320 0.001 0.000 0.243 183 K C 0.077 176.675 176.600 -0.004 0.000 1.006 183 K CA -0.746 55.543 56.287 0.003 0.000 0.917 183 K CB 1.371 33.883 32.500 0.019 0.000 1.081 183 K HN 0.669 nan 8.250 nan 0.000 0.468 184 A N 0.292 123.125 122.820 0.022 0.000 2.498 184 A HA 0.413 4.734 4.320 0.001 0.000 0.239 184 A C 1.089 178.723 177.584 0.085 0.000 1.068 184 A CA 0.912 52.972 52.037 0.038 0.000 0.766 184 A CB -0.581 18.528 19.000 0.183 0.000 1.003 184 A HN 0.884 nan 8.150 nan 0.000 0.497 185 G N 1.501 110.285 108.800 -0.026 0.000 2.254 185 G HA2 -0.176 3.784 3.960 0.001 0.000 0.225 185 G HA3 -0.176 3.784 3.960 0.001 0.000 0.225 185 G C 0.039 175.017 174.900 0.128 0.000 1.003 185 G CA 0.273 45.455 45.100 0.137 0.000 0.622 185 G HN 0.794 nan 8.290 nan 0.000 0.507 186 D N 0.356 120.752 120.400 -0.007 0.000 2.357 186 D HA 0.543 5.184 4.640 0.001 0.000 0.242 186 D C 0.469 176.705 176.300 -0.108 0.000 1.153 186 D CA 0.190 54.185 54.000 -0.008 0.000 0.918 186 D CB 1.869 42.651 40.800 -0.029 0.000 1.181 186 D HN 0.215 nan 8.370 nan 0.000 0.435 187 V N 1.097 120.983 119.914 -0.046 0.000 2.864 187 V HA 0.447 4.567 4.120 0.001 0.000 0.314 187 V C -0.106 175.951 176.094 -0.062 0.000 1.073 187 V CA -0.791 61.468 62.300 -0.067 0.000 0.956 187 V CB 2.339 34.205 31.823 0.072 0.000 1.023 187 V HN 0.230 nan 8.190 nan 0.000 0.435 188 V N 4.668 124.543 119.914 -0.065 0.000 2.483 188 V HA 0.443 4.563 4.120 0.001 0.000 0.297 188 V C -0.384 175.693 176.094 -0.029 0.000 1.027 188 V CA -0.469 61.797 62.300 -0.056 0.000 0.855 188 V CB 1.681 33.470 31.823 -0.056 0.000 0.995 188 V HN 0.594 nan 8.190 nan 0.000 0.424 189 L N 4.490 125.686 121.223 -0.045 0.000 2.276 189 L HA 0.386 4.726 4.340 0.001 0.000 0.286 189 L C 1.235 178.115 176.870 0.018 0.000 1.061 189 L CA -0.184 54.649 54.840 -0.011 0.000 0.807 189 L CB 1.758 43.803 42.059 -0.024 0.000 1.177 189 L HN 0.839 nan 8.230 nan 0.000 0.429 190 T N -1.173 113.425 114.554 0.074 0.000 3.244 190 T HA 0.456 4.806 4.350 0.001 0.000 0.254 190 T C 0.650 175.485 174.700 0.226 0.000 1.024 190 T CA 0.040 62.213 62.100 0.121 0.000 0.920 190 T CB 0.011 68.953 68.868 0.122 0.000 1.042 190 T HN 0.960 nan 8.240 nan 0.000 0.572 191 G N 0.032 108.966 108.800 0.224 0.000 2.663 191 G HA2 0.166 4.127 3.960 0.001 0.000 0.686 191 G HA3 0.166 4.127 3.960 0.001 0.000 0.686 191 G C -0.629 174.408 174.900 0.228 0.000 1.288 191 G CA -0.478 44.814 45.100 0.319 0.000 0.836 191 G HN 0.676 nan 8.290 nan 0.000 0.584 192 T N 1.167 115.748 114.554 0.046 0.000 2.906 192 T HA 0.810 5.160 4.350 0.001 0.000 0.295 192 T C -2.450 171.829 174.700 -0.701 0.000 1.061 192 T CA -0.944 60.983 62.100 -0.288 0.000 1.000 192 T CB 2.023 70.848 68.868 -0.072 0.000 1.103 192 T HN 0.482 nan 8.240 nan 0.000 0.486 193 P HA 0.259 nan 4.420 nan 0.000 0.289 193 P C -0.653 176.530 177.300 -0.194 0.000 1.299 193 P CA -0.566 62.170 63.100 -0.606 0.000 0.766 193 P CB 0.418 31.890 31.700 -0.382 0.000 1.226 194 D N -0.921 119.438 120.400 -0.068 0.000 2.362 194 D HA 0.241 4.882 4.640 0.001 0.000 0.242 194 D C 1.004 177.297 176.300 -0.012 0.000 1.132 194 D CA 1.148 55.142 54.000 -0.011 0.000 0.907 194 D CB 0.341 41.154 40.800 0.022 0.000 1.195 194 D HN 0.649 nan 8.370 nan 0.000 0.429 195 G N 1.447 110.245 108.800 -0.004 0.000 2.168 195 G HA2 -0.207 3.753 3.960 0.001 0.000 0.197 195 G HA3 -0.207 3.753 3.960 0.001 0.000 0.197 195 G C 0.302 175.197 174.900 -0.008 0.000 0.997 195 G CA 0.042 45.145 45.100 0.006 0.000 0.658 195 G HN 0.558 nan 8.290 nan 0.000 0.513 196 V N 0.961 120.839 119.914 -0.060 0.000 2.584 196 V HA 0.438 4.559 4.120 0.001 0.000 0.303 196 V C 1.313 177.165 176.094 -0.404 0.000 1.035 196 V CA 1.410 63.592 62.300 -0.196 0.000 1.172 196 V CB 0.843 32.611 31.823 -0.092 0.000 0.896 196 V HN 0.948 nan 8.190 nan 0.000 0.486 197 G N 6.269 114.523 108.800 -0.911 0.000 3.015 197 G HA2 0.776 4.736 3.960 0.001 0.000 0.281 197 G HA3 0.776 4.736 3.960 0.001 0.000 0.281 197 G C -3.166 171.101 174.900 -1.054 0.000 1.386 197 G CA -1.230 43.381 45.100 -0.815 0.000 0.959 197 G HN 0.545 nan 8.290 nan 0.000 0.522 198 P HA 0.474 nan 4.420 nan 0.000 0.290 198 P C -0.815 176.528 177.300 0.071 0.000 1.275 198 P CA -0.429 62.564 63.100 -0.177 0.000 0.841 198 P CB 2.318 33.989 31.700 -0.048 0.000 1.042 199 L N 2.559 123.868 121.223 0.144 0.000 2.331 199 L HA 0.466 4.807 4.340 0.001 0.000 0.275 199 L C 0.530 177.451 176.870 0.085 0.000 1.022 199 L CA -0.558 54.369 54.840 0.144 0.000 0.812 199 L CB 1.611 43.771 42.059 0.169 0.000 1.257 199 L HN 0.370 nan 8.230 nan 0.000 0.435 200 Q N 1.129 120.965 119.800 0.059 0.000 2.389 200 Q HA 0.349 4.689 4.340 0.001 0.000 0.277 200 Q C -1.033 174.983 176.000 0.027 0.000 1.082 200 Q CA -0.836 54.989 55.803 0.036 0.000 0.810 200 Q CB 2.555 31.309 28.738 0.027 0.000 1.374 200 Q HN 0.560 nan 8.270 nan 0.000 0.422 201 S N 0.405 116.116 115.700 0.018 0.000 2.593 201 S HA 0.204 4.674 4.470 0.001 0.000 0.300 201 S C 1.124 175.731 174.600 0.011 0.000 1.267 201 S CA 1.120 59.327 58.200 0.013 0.000 1.065 201 S CB 0.217 63.420 63.200 0.004 0.000 0.807 201 S HN 1.001 nan 8.310 nan 0.000 0.499 202 G N 2.841 111.648 108.800 0.011 0.000 2.258 202 G HA2 -0.206 3.754 3.960 0.001 0.000 0.233 202 G HA3 -0.206 3.754 3.960 0.001 0.000 0.233 202 G C -0.259 174.646 174.900 0.008 0.000 1.006 202 G CA -0.103 45.002 45.100 0.008 0.000 0.620 202 G HN 0.661 nan 8.290 nan 0.000 0.511 203 D N 1.238 121.645 120.400 0.011 0.000 2.423 203 D HA 0.421 5.061 4.640 0.001 0.000 0.238 203 D C 0.446 176.748 176.300 0.003 0.000 1.142 203 D CA 0.518 54.522 54.000 0.007 0.000 0.884 203 D CB 1.244 42.050 40.800 0.010 0.000 1.199 203 D HN 0.592 nan 8.370 nan 0.000 0.438 204 E N 1.169 121.367 120.200 -0.003 0.000 2.183 204 E HA 0.517 4.867 4.350 0.001 0.000 0.271 204 E C -1.177 175.413 176.600 -0.015 0.000 0.919 204 E CA -0.836 55.562 56.400 -0.003 0.000 0.781 204 E CB 0.920 30.620 29.700 -0.000 0.000 1.140 204 E HN 0.348 nan 8.360 nan 0.000 0.402 205 L N 1.189 122.402 121.223 -0.016 0.000 2.422 205 L HA 0.704 5.044 4.340 0.001 0.000 0.264 205 L C -0.653 176.212 176.870 -0.009 0.000 0.984 205 L CA -0.878 53.941 54.840 -0.035 0.000 0.819 205 L CB 2.049 44.066 42.059 -0.070 0.000 1.330 205 L HN 0.461 nan 8.230 nan 0.000 0.410 206 T N 0.149 114.700 114.554 -0.005 0.000 2.809 206 T HA 0.659 5.009 4.350 0.001 0.000 0.284 206 T C -0.543 174.184 174.700 0.044 0.000 0.992 206 T CA -0.689 61.429 62.100 0.031 0.000 0.957 206 T CB 1.684 70.574 68.868 0.037 0.000 0.942 206 T HN 0.739 nan 8.240 nan 0.000 0.439 207 V N 3.464 123.430 119.914 0.086 0.000 2.617 207 V HA 0.829 4.950 4.120 0.001 0.000 0.298 207 V C -0.515 175.695 176.094 0.192 0.000 1.048 207 V CA 0.048 62.420 62.300 0.120 0.000 0.964 207 V CB 1.916 33.817 31.823 0.130 0.000 1.004 207 V HN 1.214 nan 8.190 nan 0.000 0.466 208 T N 6.889 121.567 114.554 0.206 0.000 2.993 208 T HA 0.598 4.949 4.350 0.001 0.000 0.312 208 T C -1.294 173.591 174.700 0.308 0.000 1.115 208 T CA -0.172 62.067 62.100 0.232 0.000 1.027 208 T CB 1.178 70.117 68.868 0.117 0.000 1.116 208 T HN 0.805 nan 8.240 nan 0.000 0.464 209 F N 0.455 120.470 119.950 0.108 0.000 2.607 209 F HA 0.621 5.148 4.527 0.000 0.000 0.322 209 F C -0.592 175.256 175.800 0.080 0.000 1.176 209 F CA -1.014 57.051 58.000 0.108 0.000 0.977 209 F CB 1.003 40.094 39.000 0.151 0.000 1.242 209 F HN 0.437 nan 8.300 nan 0.000 0.465 210 D N 4.114 124.466 120.400 -0.081 0.000 2.971 210 D HA -0.021 4.620 4.640 0.001 0.000 0.212 210 D C 1.315 177.330 176.300 -0.476 0.000 1.243 210 D CA 2.322 56.181 54.000 -0.236 0.000 0.781 210 D CB -0.639 40.058 40.800 -0.172 0.000 0.894 210 D HN 1.507 nan 8.370 nan 0.000 0.392 211 G N 0.648 109.202 108.800 -0.411 0.000 2.184 211 G HA2 -0.306 3.654 3.960 0.001 0.000 0.264 211 G HA3 -0.306 3.654 3.960 0.001 0.000 0.264 211 G C 0.127 174.548 174.900 -0.799 0.000 0.975 211 G CA 0.435 45.203 45.100 -0.553 0.000 0.642 211 G HN 0.692 nan 8.290 nan 0.000 0.536 212 H N 0.107 118.863 119.070 -0.524 0.000 2.529 212 H HA 0.699 5.256 4.556 0.000 0.000 0.348 212 H C -0.593 174.686 175.328 -0.082 0.000 1.079 212 H CA 0.083 55.821 56.048 -0.517 0.000 1.198 212 H CB 2.062 31.048 29.762 -1.294 0.000 1.521 212 H HN 0.186 nan 8.280 nan 0.000 0.514 213 S N 2.672 118.556 115.700 0.307 0.000 2.569 213 S HA 0.637 5.108 4.470 0.001 0.000 0.280 213 S C -0.601 174.248 174.600 0.415 0.000 1.111 213 S CA -0.772 57.626 58.200 0.330 0.000 0.887 213 S CB 2.026 65.325 63.200 0.164 0.000 1.095 213 S HN 0.357 nan 8.310 nan 0.000 0.476 214 L N 1.491 122.888 121.223 0.291 0.000 2.445 214 L HA 0.624 4.965 4.340 0.001 0.000 0.262 214 L C -0.986 175.949 176.870 0.108 0.000 0.974 214 L CA -0.532 54.410 54.840 0.171 0.000 0.822 214 L CB 2.719 44.847 42.059 0.116 0.000 1.339 214 L HN 0.589 nan 8.230 nan 0.000 0.409 215 T N 0.473 115.066 114.554 0.065 0.000 2.841 215 T HA 0.535 4.886 4.350 0.001 0.000 0.285 215 T C -0.386 174.329 174.700 0.025 0.000 0.991 215 T CA -0.313 61.813 62.100 0.043 0.000 0.966 215 T CB 2.213 71.104 68.868 0.037 0.000 0.962 215 T HN 0.615 nan 8.240 nan 0.000 0.438 216 T N 1.748 116.315 114.554 0.021 0.000 2.645 216 T HA 0.816 5.166 4.350 0.001 0.000 0.273 216 T C -1.447 173.260 174.700 0.013 0.000 0.960 216 T CA -0.852 61.257 62.100 0.015 0.000 1.051 216 T CB 1.183 70.062 68.868 0.017 0.000 1.366 216 T HN 0.798 nan 8.240 nan 0.000 0.536 217 R N -0.177 120.331 120.500 0.014 0.000 2.764 217 R HA 0.765 5.106 4.340 0.001 0.000 0.270 217 R C -1.829 174.483 176.300 0.020 0.000 1.014 217 R CA -0.878 55.230 56.100 0.013 0.000 0.904 217 R CB 0.940 31.246 30.300 0.010 0.000 1.236 217 R HN 0.366 nan 8.270 nan 0.000 0.466 218 V N 2.765 122.692 119.914 0.022 0.000 2.539 218 V HA 0.231 4.351 4.120 0.001 0.000 0.292 218 V C 1.275 177.383 176.094 0.023 0.000 1.045 218 V CA -0.674 61.644 62.300 0.030 0.000 0.945 218 V CB 1.344 33.189 31.823 0.036 0.000 0.993 218 V HN 0.691 nan 8.190 nan 0.000 0.464 219 L N 2.688 123.926 121.223 0.025 0.000 2.042 219 L HA 0.563 4.903 4.340 0.001 0.000 0.204 219 L C 1.120 177.997 176.870 0.012 0.000 1.130 219 L CA 1.486 56.337 54.840 0.017 0.000 0.779 219 L CB -0.233 41.837 42.059 0.019 0.000 0.918 219 L HN 0.905 nan 8.230 nan 0.000 0.450 220 G N 0.000 108.806 108.800 0.011 0.000 5.446 220 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 220 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 220 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925