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 2ow8_1_d DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 N N -0.082 118.591 118.700 -0.045 0.000 2.181 3 N HA 0.088 4.828 4.740 0.000 0.000 0.207 3 N C 1.152 176.610 175.510 -0.087 0.000 1.182 3 N CA 0.548 53.562 53.050 -0.062 0.000 0.893 3 N CB 0.619 39.074 38.487 -0.054 0.000 1.032 3 N HN 0.747 nan 8.380 nan 0.000 0.513 4 K N 1.056 121.401 120.400 -0.093 0.000 2.632 4 K HA -0.282 4.038 4.320 0.000 0.000 0.133 4 K C -0.136 176.347 176.600 -0.195 0.000 1.346 4 K CA 0.914 57.120 56.287 -0.136 0.000 0.827 4 K CB -1.100 31.324 32.500 -0.127 0.000 0.517 4 K HN 0.220 nan 8.250 nan 0.000 1.037 5 I N 0.487 120.882 120.570 -0.292 0.000 2.797 5 I HA 0.178 4.348 4.170 0.000 0.000 0.310 5 I C 0.136 176.079 176.117 -0.290 0.000 0.990 5 I CA -0.593 60.400 61.300 -0.512 0.000 1.228 5 I CB 0.900 38.389 38.000 -0.852 0.000 1.406 5 I HN 0.673 nan 8.210 nan 0.000 0.534 6 H N 5.274 124.105 119.070 -0.399 0.000 3.162 6 H HA 0.259 4.815 4.556 0.000 0.000 0.309 6 H C -2.222 173.065 175.328 -0.068 0.000 1.156 6 H CA -1.732 54.185 56.048 -0.219 0.000 1.586 6 H CB 1.294 30.942 29.762 -0.190 0.000 1.740 6 H HN 0.141 nan 8.280 nan 0.000 0.525 7 P HA -0.283 nan 4.420 nan 0.000 0.221 7 P C 1.202 178.349 177.300 -0.256 0.000 1.153 7 P CA 1.582 64.582 63.100 -0.167 0.000 0.858 7 P CB 0.745 32.361 31.700 -0.141 0.000 0.783 8 I N -0.297 119.902 120.570 -0.618 0.000 2.402 8 I HA -0.074 4.096 4.170 0.000 0.000 0.221 8 I C 2.736 178.693 176.117 -0.266 0.000 1.059 8 I CA 1.566 62.605 61.300 -0.435 0.000 1.371 8 I CB -1.679 36.063 38.000 -0.429 0.000 1.182 8 I HN -0.078 nan 8.210 nan 0.000 0.403 9 G N -0.194 108.565 108.800 -0.068 0.000 2.564 9 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 9 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 9 G C 1.313 176.202 174.900 -0.018 0.000 1.120 9 G CA 0.545 45.617 45.100 -0.047 0.000 0.752 9 G HN 0.287 nan 8.290 nan 0.000 0.558 10 F N 0.438 120.284 119.950 -0.173 0.000 2.287 10 F HA 0.303 4.830 4.527 0.000 0.000 0.276 10 F C 2.395 178.102 175.800 -0.155 0.000 1.047 10 F CA 0.575 58.494 58.000 -0.135 0.000 1.194 10 F CB 0.195 39.131 39.000 -0.106 0.000 1.118 10 F HN -0.107 nan 8.300 nan 0.000 0.556 11 R N 1.097 121.527 120.500 -0.117 0.000 2.297 11 R HA 0.132 4.472 4.340 0.000 0.000 0.197 11 R C 1.553 177.725 176.300 -0.213 0.000 0.943 11 R CA 0.128 56.108 56.100 -0.201 0.000 1.038 11 R CB -0.771 29.502 30.300 -0.045 0.000 0.957 11 R HN 0.412 nan 8.270 nan 0.000 0.484 12 L N -0.314 120.730 121.223 -0.298 0.000 4.384 12 L HA -0.379 3.961 4.340 0.000 0.000 0.059 12 L C 2.230 178.992 176.870 -0.180 0.000 2.576 12 L CA 1.665 56.252 54.840 -0.421 0.000 1.914 12 L CB -1.488 40.074 42.059 -0.828 0.000 2.488 12 L HN 0.293 nan 8.230 nan 0.000 0.709 13 G N -0.173 108.592 108.800 -0.058 0.000 2.556 13 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 13 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 13 G C 0.679 175.612 174.900 0.055 0.000 1.156 13 G CA 1.264 46.459 45.100 0.158 0.000 0.766 13 G HN 0.448 nan 8.290 nan 0.000 0.583 14 I N 0.103 120.666 120.570 -0.010 0.000 2.388 14 I HA 0.405 4.575 4.170 0.000 0.000 0.281 14 I C 0.301 176.390 176.117 -0.046 0.000 1.046 14 I CA 0.095 61.383 61.300 -0.021 0.000 1.187 14 I CB 0.723 38.707 38.000 -0.027 0.000 1.351 14 I HN 0.188 nan 8.210 nan 0.000 0.472 15 T N 3.219 117.760 114.554 -0.020 0.000 5.280 15 T HA -0.105 4.245 4.350 0.000 0.000 0.266 15 T C 0.423 175.118 174.700 -0.007 0.000 2.220 15 T CA 0.196 62.288 62.100 -0.013 0.000 3.809 15 T CB -0.560 68.285 68.868 -0.038 0.000 0.171 15 T HN 0.638 nan 8.240 nan 0.000 0.710 16 R N 0.341 120.827 120.500 -0.024 0.000 2.994 16 R HA 0.648 4.988 4.340 0.000 0.000 0.106 16 R C -0.438 175.867 176.300 0.009 0.000 0.654 16 R CA 0.669 56.754 56.100 -0.025 0.000 0.423 16 R CB 0.799 31.046 30.300 -0.089 0.000 0.572 16 R HN 0.136 nan 8.270 nan 0.000 0.333 17 D N -2.441 117.965 120.400 0.010 0.000 2.128 17 D HA 0.218 4.858 4.640 0.000 0.000 0.071 17 D C -0.359 176.106 176.300 0.274 0.000 1.462 17 D CA 0.513 54.591 54.000 0.131 0.000 1.109 17 D CB 0.464 41.336 40.800 0.120 0.000 2.816 17 D HN 0.298 nan 8.370 nan 0.000 0.199 18 W N 0.140 121.434 121.300 -0.010 0.000 2.659 18 W HA 0.155 4.815 4.660 0.000 0.000 0.368 18 W C -0.607 175.912 176.519 0.000 0.000 0.879 18 W CA 0.298 57.636 57.345 -0.012 0.000 1.650 18 W CB -0.146 29.295 29.460 -0.032 0.000 1.168 18 W HN 0.218 nan 8.180 nan 0.000 0.654 19 E N -0.523 119.920 120.200 0.405 0.000 1.526 19 E HA 0.245 4.595 4.350 0.000 0.000 0.127 19 E C -0.917 175.745 176.600 0.103 0.000 1.951 19 E CA 0.155 56.684 56.400 0.215 0.000 1.159 19 E CB 0.621 30.448 29.700 0.212 0.000 1.660 19 E HN 0.150 nan 8.360 nan 0.000 0.720 20 S N 0.671 116.436 115.700 0.108 0.000 4.488 20 S HA -0.210 4.260 4.470 0.000 0.000 0.231 20 S C -0.360 174.087 174.600 -0.255 0.000 0.639 20 S CA 0.842 59.038 58.200 -0.007 0.000 1.265 20 S CB -0.578 62.499 63.200 -0.206 0.000 2.200 20 S HN 0.273 nan 8.310 nan 0.000 0.336 21 R N 3.423 123.937 120.500 0.022 0.000 3.785 21 R HA 0.319 4.659 4.340 0.000 0.000 0.255 21 R C 0.485 176.884 176.300 0.165 0.000 1.485 21 R CA -0.260 55.853 56.100 0.021 0.000 1.555 21 R CB 0.270 30.628 30.300 0.096 0.000 1.362 21 R HN 0.772 nan 8.270 nan 0.000 0.702 22 W N -0.001 121.324 121.300 0.042 0.000 2.977 22 W HA 0.298 4.958 4.660 0.000 0.000 0.426 22 W C -1.855 174.735 176.519 0.118 0.000 1.005 22 W CA -0.899 56.482 57.345 0.059 0.000 1.352 22 W CB 0.585 30.065 29.460 0.034 0.000 1.403 22 W HN -0.002 nan 8.180 nan 0.000 0.643 23 Y N 1.156 121.776 120.300 0.532 0.000 2.376 23 Y HA 0.565 5.115 4.550 0.000 0.000 0.321 23 Y C -0.578 175.622 175.900 0.500 0.000 1.189 23 Y CA -0.215 58.064 58.100 0.297 0.000 1.069 23 Y CB 1.005 39.510 38.460 0.076 0.000 1.292 23 Y HN 0.853 nan 8.280 nan 0.000 0.430 24 A N 3.805 126.557 122.820 -0.113 0.000 1.826 24 A HA 0.876 5.196 4.320 0.000 0.000 0.178 24 A C 0.926 178.134 177.584 -0.626 0.000 1.903 24 A CA 0.158 51.944 52.037 -0.420 0.000 1.555 24 A CB -0.525 18.374 19.000 -0.168 0.000 1.241 24 A HN 2.300 nan 8.150 nan 0.000 0.769 25 G N -0.842 107.542 108.800 -0.695 0.000 2.846 25 G HA2 0.250 4.210 3.960 0.000 0.000 0.660 25 G HA3 0.250 4.210 3.960 0.000 0.000 0.660 25 G C 0.128 174.736 174.900 -0.487 0.000 1.464 25 G CA 0.265 44.932 45.100 -0.721 0.000 0.891 25 G HN 1.453 nan 8.290 nan 0.000 0.552 26 K N -1.222 119.185 120.400 0.012 0.000 1.860 26 K HA -0.263 4.057 4.320 0.000 0.000 0.320 26 K C 2.134 178.796 176.600 0.103 0.000 1.716 26 K CA 1.952 58.305 56.287 0.111 0.000 0.609 26 K CB -1.492 31.025 32.500 0.029 0.000 0.915 26 K HN 1.432 nan 8.250 nan 0.000 0.766 27 K N 1.373 121.801 120.400 0.047 0.000 2.360 27 K HA -0.222 4.098 4.320 0.000 0.000 0.201 27 K C 1.939 178.556 176.600 0.028 0.000 1.046 27 K CA 2.028 58.345 56.287 0.051 0.000 0.940 27 K CB -0.054 32.467 32.500 0.036 0.000 0.748 27 K HN 0.377 nan 8.250 nan 0.000 0.465 28 Q N 0.809 120.565 119.800 -0.073 0.000 1.965 28 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 28 Q C 0.972 176.947 176.000 -0.042 0.000 0.981 28 Q CA 1.506 57.241 55.803 -0.113 0.000 0.834 28 Q CB -0.508 28.069 28.738 -0.268 0.000 0.900 28 Q HN 0.353 nan 8.270 nan 0.000 0.426 29 Y N 1.450 121.751 120.300 0.003 0.000 1.443 29 Y HA -0.521 4.029 4.550 0.000 0.000 0.116 29 Y C 2.283 178.175 175.900 -0.015 0.000 0.753 29 Y CA 2.798 60.904 58.100 0.009 0.000 0.556 29 Y CB -1.662 36.813 38.460 0.026 0.000 0.594 29 Y HN 0.364 nan 8.280 nan 0.000 0.724 30 R N -0.718 119.883 120.500 0.169 0.000 2.487 30 R HA -0.374 3.966 4.340 0.000 0.000 0.192 30 R C 1.645 177.917 176.300 -0.045 0.000 0.995 30 R CA 2.293 58.382 56.100 -0.019 0.000 0.645 30 R CB -1.882 28.320 30.300 -0.163 0.000 0.840 30 R HN 0.630 nan 8.270 nan 0.000 0.351 31 H N 0.921 120.006 119.070 0.025 0.000 2.289 31 H HA -0.125 4.431 4.556 0.000 0.000 0.294 31 H C 2.235 177.550 175.328 -0.021 0.000 1.095 31 H CA 1.937 57.983 56.048 -0.003 0.000 1.256 31 H CB -0.462 29.289 29.762 -0.018 0.000 1.359 31 H HN 0.320 nan 8.280 nan 0.000 0.487 32 L N 1.014 122.286 121.223 0.082 0.000 1.961 32 L HA -0.171 4.169 4.340 0.000 0.000 0.210 32 L C 2.338 179.197 176.870 -0.018 0.000 1.072 32 L CA 1.390 56.215 54.840 -0.026 0.000 0.749 32 L CB -1.015 40.966 42.059 -0.131 0.000 0.889 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N 0.115 121.362 121.223 0.039 0.000 2.211 33 L HA -0.295 4.045 4.340 0.000 0.000 0.216 33 L C 2.820 179.722 176.870 0.053 0.000 1.092 33 L CA 1.299 56.195 54.840 0.093 0.000 0.767 33 L CB -1.341 40.850 42.059 0.220 0.000 0.894 33 L HN 0.360 nan 8.230 nan 0.000 0.437 34 L N -0.334 120.911 121.223 0.036 0.000 1.970 34 L HA -0.197 4.143 4.340 0.000 0.000 0.212 34 L C 2.650 179.530 176.870 0.016 0.000 1.071 34 L CA 1.573 56.428 54.840 0.025 0.000 0.751 34 L CB -0.856 41.220 42.059 0.027 0.000 0.889 34 L HN 0.245 nan 8.230 nan 0.000 0.432 35 E N 0.114 120.315 120.200 0.002 0.000 2.019 35 E HA -0.274 4.076 4.350 0.000 0.000 0.208 35 E C 1.748 178.338 176.600 -0.017 0.000 1.030 35 E CA 1.854 58.244 56.400 -0.017 0.000 0.856 35 E CB -0.579 29.091 29.700 -0.050 0.000 0.781 35 E HN 0.497 nan 8.360 nan 0.000 0.471 36 D N 0.237 120.614 120.400 -0.038 0.000 2.311 36 D HA -0.196 4.444 4.640 0.000 0.000 0.204 36 D C 1.834 178.155 176.300 0.034 0.000 1.000 36 D CA 1.153 55.145 54.000 -0.013 0.000 0.910 36 D CB -0.109 40.687 40.800 -0.008 0.000 0.900 36 D HN 0.208 nan 8.370 nan 0.000 0.463 37 Q N -0.348 119.472 119.800 0.034 0.000 2.388 37 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 37 Q C 2.295 178.312 176.000 0.029 0.000 0.946 37 Q CA 0.355 56.183 55.803 0.041 0.000 0.880 37 Q CB -0.377 28.388 28.738 0.045 0.000 0.997 37 Q HN 0.263 nan 8.270 nan 0.000 0.552 38 R N 0.612 121.124 120.500 0.020 0.000 2.140 38 R HA -0.174 4.166 4.340 0.000 0.000 0.250 38 R C 2.174 178.484 176.300 0.016 0.000 1.150 38 R CA 1.588 57.696 56.100 0.015 0.000 0.966 38 R CB -0.681 29.626 30.300 0.011 0.000 0.869 38 R HN 0.137 nan 8.270 nan 0.000 0.445 39 I N 0.755 121.335 120.570 0.017 0.000 2.179 39 I HA -0.216 3.954 4.170 0.000 0.000 0.242 39 I C 1.628 177.764 176.117 0.031 0.000 1.088 39 I CA 1.361 62.673 61.300 0.020 0.000 1.357 39 I CB -0.306 37.703 38.000 0.015 0.000 1.051 39 I HN -0.023 nan 8.210 nan 0.000 0.409 40 R N 1.131 121.655 120.500 0.039 0.000 2.500 40 R HA 0.051 4.391 4.340 0.000 0.000 0.212 40 R C 1.327 177.647 176.300 0.034 0.000 1.330 40 R CA 0.643 56.772 56.100 0.048 0.000 1.262 40 R CB -1.245 29.092 30.300 0.062 0.000 0.998 40 R HN 0.514 nan 8.270 nan 0.000 0.484 41 G N -0.622 108.193 108.800 0.026 0.000 2.766 41 G HA2 -0.049 3.911 3.960 0.000 0.000 0.201 41 G HA3 -0.049 3.911 3.960 0.000 0.000 0.201 41 G C 1.199 176.109 174.900 0.016 0.000 1.177 41 G CA -0.345 44.763 45.100 0.014 0.000 0.773 41 G HN 0.250 nan 8.290 nan 0.000 0.648 42 L N 1.245 122.480 121.223 0.020 0.000 2.021 42 L HA -0.184 4.156 4.340 0.000 0.000 0.215 42 L C 2.885 179.777 176.870 0.037 0.000 1.074 42 L CA 2.127 56.982 54.840 0.024 0.000 0.760 42 L CB -0.523 41.550 42.059 0.023 0.000 0.889 42 L HN 0.363 nan 8.230 nan 0.000 0.433 43 L N -0.826 120.425 121.223 0.045 0.000 2.274 43 L HA -0.298 4.043 4.340 0.000 0.000 0.248 43 L C 0.842 177.769 176.870 0.095 0.000 1.118 43 L CA 1.778 56.658 54.840 0.067 0.000 0.837 43 L CB -1.788 40.313 42.059 0.069 0.000 0.973 43 L HN 0.177 nan 8.230 nan 0.000 0.435 44 E N 1.165 121.417 120.200 0.086 0.000 2.167 44 E HA 0.227 4.577 4.350 0.000 0.000 0.284 44 E C 0.506 177.138 176.600 0.052 0.000 1.016 44 E CA -0.130 56.338 56.400 0.112 0.000 0.817 44 E CB 1.576 31.277 29.700 0.001 0.000 1.080 44 E HN 0.431 nan 8.360 nan 0.000 0.397 45 K N 2.192 122.684 120.400 0.153 0.000 3.364 45 K HA -0.159 4.161 4.320 0.000 0.000 0.444 45 K C 0.636 177.291 176.600 0.092 0.000 0.351 45 K CA 1.117 57.462 56.287 0.097 0.000 1.959 45 K CB -0.848 31.651 32.500 -0.003 0.000 0.547 45 K HN 0.403 nan 8.250 nan 0.000 0.423 46 E N 1.376 121.615 120.200 0.065 0.000 2.322 46 E HA 0.284 4.634 4.350 0.000 0.000 0.195 46 E C 0.930 177.565 176.600 0.058 0.000 1.198 46 E CA 0.887 57.317 56.400 0.050 0.000 1.132 46 E CB -0.233 29.487 29.700 0.033 0.000 1.213 46 E HN 0.320 nan 8.360 nan 0.000 0.450 47 L N -2.269 119.005 121.223 0.085 0.000 2.009 47 L HA -0.083 4.257 4.340 0.000 0.000 0.371 47 L C 1.003 177.930 176.870 0.094 0.000 1.075 47 L CA 0.772 55.654 54.840 0.069 0.000 1.785 47 L CB -1.138 40.952 42.059 0.052 0.000 2.259 47 L HN 0.136 nan 8.230 nan 0.000 0.501 48 Y N 2.045 122.351 120.300 0.010 0.000 1.891 48 Y HA -0.476 4.074 4.550 0.000 0.000 0.206 48 Y C 2.317 178.223 175.900 0.010 0.000 1.161 48 Y CA 3.324 61.430 58.100 0.011 0.000 0.966 48 Y CB -1.330 37.133 38.460 0.006 0.000 0.784 48 Y HN 0.427 nan 8.280 nan 0.000 0.549 49 S N -0.253 115.400 115.700 -0.078 0.000 2.600 49 S HA -0.486 3.984 4.470 0.000 0.000 0.462 49 S C 1.679 176.014 174.600 -0.441 0.000 1.124 49 S CA 2.907 60.987 58.200 -0.200 0.000 2.567 49 S CB -1.942 61.231 63.200 -0.046 0.000 1.938 49 S HN 1.247 nan 8.310 nan 0.000 0.503 50 A N 2.566 125.217 122.820 -0.281 0.000 2.304 50 A HA 0.370 4.690 4.320 0.000 0.000 0.203 50 A C 1.272 178.689 177.584 -0.279 0.000 1.309 50 A CA 1.396 53.301 52.037 -0.221 0.000 0.814 50 A CB -1.808 17.122 19.000 -0.118 0.000 0.744 50 A HN 2.132 nan 8.150 nan 0.000 0.521 51 G N -1.119 107.367 108.800 -0.523 0.000 2.978 51 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 51 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 51 G C -0.217 174.572 174.900 -0.184 0.000 1.288 51 G CA -0.056 44.815 45.100 -0.383 0.000 1.026 51 G HN 1.775 nan 8.290 nan 0.000 0.587 52 L N 0.512 121.713 121.223 -0.037 0.000 2.325 52 L HA 0.954 5.294 4.340 0.000 0.000 0.279 52 L C 0.449 177.365 176.870 0.076 0.000 1.054 52 L CA -0.387 54.502 54.840 0.081 0.000 0.804 52 L CB 1.753 43.936 42.059 0.207 0.000 1.200 52 L HN 1.653 nan 8.230 nan 0.000 0.436 53 A N 2.809 125.681 122.820 0.086 0.000 2.530 53 A HA 0.598 4.918 4.320 0.000 0.000 0.288 53 A C -0.541 177.064 177.584 0.035 0.000 1.172 53 A CA -1.071 51.006 52.037 0.067 0.000 0.733 53 A CB 1.184 20.255 19.000 0.118 0.000 1.320 53 A HN 0.862 nan 8.150 nan 0.000 0.419 54 R N -0.343 120.095 120.500 -0.105 0.000 2.500 54 R HA 0.199 4.539 4.340 0.000 0.000 0.281 54 R C 0.366 176.640 176.300 -0.042 0.000 0.953 54 R CA 1.040 57.050 56.100 -0.150 0.000 1.108 54 R CB -0.200 29.901 30.300 -0.330 0.000 0.901 54 R HN 0.922 nan 8.270 nan 0.000 0.410 55 V N -0.095 119.853 119.914 0.056 0.000 4.198 55 V HA 0.760 4.880 4.120 0.000 0.000 0.288 55 V C -0.380 175.790 176.094 0.128 0.000 1.363 55 V CA -0.199 62.175 62.300 0.124 0.000 0.908 55 V CB 1.601 33.496 31.823 0.121 0.000 1.293 55 V HN 0.916 nan 8.190 nan 0.000 0.463 56 D N -2.462 118.019 120.400 0.135 0.000 3.374 56 D HA 0.465 5.105 4.640 0.000 0.000 0.312 56 D C -1.958 174.430 176.300 0.148 0.000 1.032 56 D CA -0.195 53.893 54.000 0.146 0.000 0.703 56 D CB 0.240 41.125 40.800 0.142 0.000 1.556 56 D HN 0.803 nan 8.370 nan 0.000 0.520 57 I N 0.750 121.426 120.570 0.177 0.000 2.894 57 I HA 0.522 4.692 4.170 0.000 0.000 0.302 57 I C -0.663 175.584 176.117 0.216 0.000 1.188 57 I CA -0.350 61.050 61.300 0.167 0.000 1.014 57 I CB 2.248 40.337 38.000 0.148 0.000 1.242 57 I HN 0.275 nan 8.210 nan 0.000 0.430 58 E N 3.039 123.331 120.200 0.153 0.000 2.336 58 E HA 0.906 5.256 4.350 0.000 0.000 0.267 58 E C -0.968 175.681 176.600 0.082 0.000 0.906 58 E CA -0.964 55.534 56.400 0.164 0.000 0.781 58 E CB 2.809 32.583 29.700 0.122 0.000 1.261 58 E HN 0.491 nan 8.360 nan 0.000 0.436 59 R N 0.370 120.926 120.500 0.094 0.000 3.012 59 R HA 0.569 4.909 4.340 0.000 0.000 0.287 59 R C -1.614 174.723 176.300 0.063 0.000 0.990 59 R CA 0.477 56.582 56.100 0.007 0.000 0.839 59 R CB 0.206 30.420 30.300 -0.144 0.000 1.317 59 R HN 0.595 nan 8.270 nan 0.000 0.518 60 A N 0.492 123.321 122.820 0.015 0.000 2.260 60 A HA 0.581 4.901 4.320 0.000 0.000 0.153 60 A C -0.807 176.775 177.584 -0.003 0.000 1.906 60 A CA 0.697 52.763 52.037 0.048 0.000 1.444 60 A CB 0.579 19.624 19.000 0.075 0.000 1.615 60 A HN 1.802 nan 8.150 nan 0.000 0.356 61 A N -0.135 122.671 122.820 -0.024 0.000 1.085 61 A HA 0.444 4.764 4.320 0.000 0.000 0.208 61 A C -0.010 177.560 177.584 -0.022 0.000 1.175 61 A CA 0.405 52.420 52.037 -0.036 0.000 1.308 61 A CB -1.073 17.911 19.000 -0.027 0.000 0.562 61 A HN 0.795 nan 8.150 nan 0.000 0.635 62 D N 0.217 120.600 120.400 -0.028 0.000 4.143 62 D HA -0.186 4.454 4.640 0.000 0.000 0.185 62 D C 0.512 176.806 176.300 -0.010 0.000 0.811 62 D CA 0.972 54.961 54.000 -0.019 0.000 2.054 62 D CB -1.079 39.713 40.800 -0.012 0.000 1.138 62 D HN 0.791 nan 8.370 nan 0.000 0.498 63 N N 2.343 121.042 118.700 -0.001 0.000 3.063 63 N HA 0.055 4.795 4.740 0.000 0.000 0.327 63 N C -0.682 174.835 175.510 0.011 0.000 1.225 63 N CA 0.426 53.480 53.050 0.007 0.000 1.184 63 N CB -0.330 38.165 38.487 0.013 0.000 1.438 63 N HN 0.071 nan 8.380 nan 0.000 0.555 64 V N 1.279 121.194 119.914 0.002 0.000 2.465 64 V HA 0.613 4.733 4.120 0.000 0.000 0.279 64 V C 0.562 176.663 176.094 0.012 0.000 1.045 64 V CA -0.633 61.668 62.300 0.002 0.000 0.938 64 V CB 1.087 32.896 31.823 -0.023 0.000 0.986 64 V HN 0.440 nan 8.190 nan 0.000 0.467 65 A N 4.409 127.245 122.820 0.027 0.000 2.483 65 A HA 0.989 5.309 4.320 0.000 0.000 0.286 65 A C -1.183 176.428 177.584 0.045 0.000 1.207 65 A CA -0.691 51.365 52.037 0.032 0.000 0.764 65 A CB 2.306 21.327 19.000 0.035 0.000 1.341 65 A HN 0.743 nan 8.150 nan 0.000 0.428 66 V N 0.646 120.588 119.914 0.046 0.000 2.624 66 V HA 0.451 4.571 4.120 0.000 0.000 0.294 66 V C -0.764 175.363 176.094 0.056 0.000 1.077 66 V CA -0.346 61.989 62.300 0.059 0.000 0.905 66 V CB 1.546 33.402 31.823 0.055 0.000 1.025 66 V HN 0.893 nan 8.190 nan 0.000 0.440 67 T N 4.512 119.107 114.554 0.068 0.000 2.786 67 T HA 0.782 5.132 4.350 0.000 0.000 0.283 67 T C -0.183 174.574 174.700 0.095 0.000 0.992 67 T CA -0.274 61.861 62.100 0.059 0.000 0.954 67 T CB 1.842 70.737 68.868 0.046 0.000 0.934 67 T HN 0.364 nan 8.240 nan 0.000 0.440 68 V N 2.124 122.093 119.914 0.091 0.000 3.204 68 V HA 0.534 4.654 4.120 0.000 0.000 0.308 68 V C -1.290 174.911 176.094 0.178 0.000 1.324 68 V CA -1.053 61.360 62.300 0.188 0.000 1.042 68 V CB 1.933 33.845 31.823 0.149 0.000 1.167 68 V HN 0.794 nan 8.190 nan 0.000 0.478 69 H N -0.136 118.958 119.070 0.040 0.000 2.646 69 H HA 0.667 5.223 4.556 0.000 0.000 0.328 69 H C -0.939 174.401 175.328 0.020 0.000 0.998 69 H CA -0.384 55.681 56.048 0.029 0.000 1.225 69 H CB 1.520 31.302 29.762 0.034 0.000 1.457 69 H HN 0.281 nan 8.280 nan 0.000 0.505 70 V N 2.659 122.616 119.914 0.072 0.000 2.370 70 V HA 0.333 4.453 4.120 0.000 0.000 0.283 70 V C 1.312 177.415 176.094 0.014 0.000 1.023 70 V CA -0.289 62.029 62.300 0.031 0.000 0.857 70 V CB 1.203 33.028 31.823 0.003 0.000 0.985 70 V HN 1.020 nan 8.190 nan 0.000 0.443 71 A N 4.762 127.581 122.820 -0.002 0.000 1.908 71 A HA -0.115 4.205 4.320 0.000 0.000 0.218 71 A C 1.103 178.672 177.584 -0.025 0.000 1.181 71 A CA 1.620 53.648 52.037 -0.014 0.000 0.627 71 A CB -0.145 18.830 19.000 -0.042 0.000 0.818 71 A HN 0.896 nan 8.150 nan 0.000 0.445 72 K N -1.178 119.199 120.400 -0.039 0.000 2.621 72 K HA 0.368 4.688 4.320 0.000 0.000 0.233 72 K C -2.693 173.888 176.600 -0.031 0.000 0.972 72 K CA -1.709 54.557 56.287 -0.036 0.000 0.988 72 K CB 1.983 34.455 32.500 -0.046 0.000 1.187 72 K HN -0.011 nan 8.250 nan 0.000 0.471 73 P HA -0.230 nan 4.420 nan 0.000 0.215 73 P C 1.476 178.766 177.300 -0.017 0.000 1.153 73 P CA 1.825 64.914 63.100 -0.019 0.000 0.853 73 P CB 0.115 31.804 31.700 -0.019 0.000 0.788 74 G N 1.112 109.902 108.800 -0.017 0.000 2.529 74 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 74 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 74 G C 1.277 176.169 174.900 -0.013 0.000 1.177 74 G CA 1.596 46.688 45.100 -0.014 0.000 0.773 74 G HN 0.400 nan 8.290 nan 0.000 0.573 75 V N -1.057 118.845 119.914 -0.019 0.000 3.111 75 V HA 0.496 4.616 4.120 0.000 0.000 0.381 75 V C 0.886 176.971 176.094 -0.015 0.000 1.387 75 V CA 0.064 62.353 62.300 -0.018 0.000 1.550 75 V CB -0.392 31.415 31.823 -0.027 0.000 1.305 75 V HN 0.115 nan 8.190 nan 0.000 0.494 76 V N 0.550 120.459 119.914 -0.010 0.000 5.048 76 V HA 0.290 4.410 4.120 0.000 0.000 0.133 76 V C 1.456 177.550 176.094 -0.001 0.000 1.124 76 V CA 0.461 62.759 62.300 -0.004 0.000 1.228 76 V CB 0.320 32.140 31.823 -0.004 0.000 1.711 76 V HN 0.374 nan 8.190 nan 0.000 0.586 77 I N 1.506 122.074 120.570 -0.002 0.000 3.528 77 I HA 0.271 4.441 4.170 0.000 0.000 0.298 77 I C 1.290 177.405 176.117 -0.002 0.000 1.281 77 I CA 1.052 62.351 61.300 -0.001 0.000 1.269 77 I CB -1.096 36.903 38.000 -0.003 0.000 1.013 77 I HN 0.602 nan 8.210 nan 0.000 0.512 78 G N 1.889 110.687 108.800 -0.003 0.000 2.594 78 G HA2 -0.381 3.579 3.960 0.000 0.000 0.297 78 G HA3 -0.381 3.579 3.960 0.000 0.000 0.297 78 G C -0.028 174.870 174.900 -0.004 0.000 1.273 78 G CA 0.191 45.290 45.100 -0.003 0.000 0.974 78 G HN 0.516 nan 8.290 nan 0.000 0.552 79 R N 1.129 121.627 120.500 -0.003 0.000 3.436 79 R HA 0.563 4.903 4.340 0.000 0.000 0.247 79 R C 1.165 177.464 176.300 -0.003 0.000 1.434 79 R CA 1.052 57.150 56.100 -0.003 0.000 1.543 79 R CB 0.371 30.669 30.300 -0.003 0.000 1.289 79 R HN 1.915 nan 8.270 nan 0.000 0.664 80 G N -0.732 108.066 108.800 -0.003 0.000 3.031 80 G HA2 -0.080 3.880 3.960 0.000 0.000 0.198 80 G HA3 -0.080 3.880 3.960 0.000 0.000 0.198 80 G C 0.494 175.393 174.900 -0.002 0.000 1.242 80 G CA -0.350 44.749 45.100 -0.003 0.000 0.878 80 G HN 0.773 nan 8.290 nan 0.000 0.493 81 G N 0.238 109.037 108.800 -0.001 0.000 4.340 81 G HA2 0.472 4.432 3.960 0.000 0.000 0.232 81 G HA3 0.472 4.432 3.960 0.000 0.000 0.232 81 G C 0.153 175.053 174.900 0.000 0.000 3.572 81 G CA 0.861 45.961 45.100 -0.000 0.000 0.648 81 G HN 0.340 nan 8.290 nan 0.000 0.221 82 E N 0.768 120.968 120.200 0.000 0.000 2.332 82 E HA 0.133 4.483 4.350 0.000 0.000 0.257 82 E C 2.171 178.773 176.600 0.003 0.000 0.786 82 E CA -0.018 56.383 56.400 0.001 0.000 1.380 82 E CB -0.106 29.595 29.700 0.001 0.000 1.300 82 E HN 0.301 nan 8.360 nan 0.000 0.536 83 R N 0.381 120.883 120.500 0.003 0.000 2.127 83 R HA -0.109 4.231 4.340 0.000 0.000 0.238 83 R C 2.400 178.704 176.300 0.007 0.000 1.134 83 R CA 0.872 56.976 56.100 0.006 0.000 0.975 83 R CB -0.604 29.700 30.300 0.007 0.000 0.865 83 R HN 0.162 nan 8.270 nan 0.000 0.447 84 I N 0.975 121.548 120.570 0.006 0.000 2.479 84 I HA -0.314 3.856 4.170 0.000 0.000 0.258 84 I C 2.140 178.261 176.117 0.006 0.000 1.165 84 I CA 1.502 62.806 61.300 0.006 0.000 1.422 84 I CB -0.110 37.892 38.000 0.004 0.000 1.087 84 I HN 0.001 nan 8.210 nan 0.000 0.441 85 R N -0.011 120.492 120.500 0.005 0.000 2.023 85 R HA 0.001 4.341 4.340 0.000 0.000 0.217 85 R C 2.351 178.653 176.300 0.004 0.000 1.255 85 R CA 2.100 58.202 56.100 0.004 0.000 0.981 85 R CB -0.944 29.358 30.300 0.003 0.000 0.853 85 R HN 0.248 nan 8.270 nan 0.000 0.463 86 V N 1.430 121.347 119.914 0.004 0.000 2.277 86 V HA -0.322 3.798 4.120 0.000 0.000 0.253 86 V C 2.190 178.287 176.094 0.006 0.000 1.067 86 V CA 2.203 64.505 62.300 0.004 0.000 1.047 86 V CB -1.551 30.275 31.823 0.005 0.000 0.649 86 V HN 0.471 nan 8.190 nan 0.000 0.447 87 L N 0.854 122.082 121.223 0.008 0.000 1.990 87 L HA -0.176 4.164 4.340 0.000 0.000 0.213 87 L C 2.643 179.518 176.870 0.009 0.000 1.072 87 L CA 2.502 57.349 54.840 0.011 0.000 0.755 87 L CB -1.572 40.495 42.059 0.015 0.000 0.889 87 L HN 0.210 nan 8.230 nan 0.000 0.432 88 R N 0.056 120.561 120.500 0.008 0.000 2.096 88 R HA -0.218 4.122 4.340 0.000 0.000 0.240 88 R C 2.360 178.661 176.300 0.002 0.000 1.139 88 R CA 1.920 58.024 56.100 0.005 0.000 0.952 88 R CB -0.710 29.593 30.300 0.005 0.000 0.854 88 R HN 0.681 nan 8.270 nan 0.000 0.436 89 E N 1.067 121.268 120.200 0.001 0.000 2.013 89 E HA -0.222 4.128 4.350 0.000 0.000 0.202 89 E C 1.769 178.368 176.600 -0.002 0.000 1.018 89 E CA 1.255 57.655 56.400 -0.001 0.000 0.834 89 E CB 0.058 29.758 29.700 -0.000 0.000 0.770 89 E HN 0.167 nan 8.360 nan 0.000 0.459 90 E N -0.313 119.887 120.200 0.000 0.000 2.370 90 E HA -0.222 4.128 4.350 0.000 0.000 0.205 90 E C 1.728 178.326 176.600 -0.003 0.000 1.037 90 E CA 0.938 57.338 56.400 -0.000 0.000 0.845 90 E CB 0.011 29.713 29.700 0.003 0.000 0.753 90 E HN 0.256 nan 8.360 nan 0.000 0.507 91 L N -1.336 119.885 121.223 -0.004 0.000 2.547 91 L HA 0.216 4.556 4.340 0.000 0.000 0.218 91 L C 2.107 178.969 176.870 -0.013 0.000 1.048 91 L CA 0.904 55.739 54.840 -0.008 0.000 0.859 91 L CB -0.880 41.176 42.059 -0.005 0.000 1.128 91 L HN -0.090 nan 8.230 nan 0.000 0.483 92 A N 0.768 123.583 122.820 -0.009 0.000 2.125 92 A HA -0.179 4.141 4.320 0.000 0.000 0.219 92 A C 2.009 179.585 177.584 -0.013 0.000 1.156 92 A CA 2.035 54.065 52.037 -0.011 0.000 0.671 92 A CB -0.338 18.658 19.000 -0.007 0.000 0.794 92 A HN 0.457 nan 8.150 nan 0.000 0.459 93 K N -1.814 118.579 120.400 -0.012 0.000 2.436 93 K HA 0.302 4.622 4.320 0.000 0.000 0.198 93 K C 1.340 177.931 176.600 -0.016 0.000 1.174 93 K CA 0.075 56.354 56.287 -0.013 0.000 0.951 93 K CB -0.697 31.797 32.500 -0.010 0.000 1.040 93 K HN 0.086 nan 8.250 nan 0.000 0.536 94 L N 2.645 123.860 121.223 -0.014 0.000 2.127 94 L HA 0.021 4.361 4.340 0.000 0.000 0.211 94 L C -0.017 176.840 176.870 -0.023 0.000 1.089 94 L CA 2.076 56.907 54.840 -0.015 0.000 0.757 94 L CB -1.025 41.027 42.059 -0.012 0.000 0.899 94 L HN 0.578 nan 8.230 nan 0.000 0.434 95 T N -3.720 110.818 114.554 -0.027 0.000 2.771 95 T HA 0.484 4.834 4.350 0.000 0.000 0.281 95 T C 0.993 175.673 174.700 -0.034 0.000 0.982 95 T CA -0.246 61.832 62.100 -0.037 0.000 0.978 95 T CB 1.460 70.300 68.868 -0.045 0.000 0.930 95 T HN 0.261 nan 8.240 nan 0.000 0.447 96 G N 2.756 111.534 108.800 -0.038 0.000 3.194 96 G HA2 0.130 4.090 3.960 0.000 0.000 0.208 96 G HA3 0.130 4.090 3.960 0.000 0.000 0.208 96 G C 0.540 175.421 174.900 -0.032 0.000 1.240 96 G CA -0.296 44.783 45.100 -0.034 0.000 1.044 96 G HN 0.834 nan 8.290 nan 0.000 0.495 97 K N 0.799 121.180 120.400 -0.032 0.000 3.088 97 K HA 0.027 4.347 4.320 0.000 0.000 0.193 97 K C -0.384 176.202 176.600 -0.024 0.000 1.176 97 K CA -0.931 55.339 56.287 -0.029 0.000 0.907 97 K CB -0.780 31.698 32.500 -0.035 0.000 1.139 97 K HN 0.199 nan 8.250 nan 0.000 0.597 98 N N 0.948 119.637 118.700 -0.019 0.000 1.863 98 N HA -0.150 4.590 4.740 0.000 0.000 0.317 98 N C 0.119 175.621 175.510 -0.013 0.000 1.256 98 N CA 0.457 53.499 53.050 -0.014 0.000 0.793 98 N CB 0.207 38.688 38.487 -0.010 0.000 1.017 98 N HN 0.395 nan 8.380 nan 0.000 0.498 99 V N -1.924 117.983 119.914 -0.011 0.000 2.444 99 V HA 0.823 4.943 4.120 0.000 0.000 0.294 99 V C 0.546 176.639 176.094 -0.001 0.000 1.022 99 V CA -0.989 61.306 62.300 -0.008 0.000 0.850 99 V CB 0.819 32.633 31.823 -0.015 0.000 0.992 99 V HN 0.988 nan 8.190 nan 0.000 0.426 100 A N 5.878 128.700 122.820 0.004 0.000 2.249 100 A HA 0.995 5.315 4.320 0.000 0.000 0.281 100 A C -0.095 177.497 177.584 0.013 0.000 1.127 100 A CA -0.392 51.650 52.037 0.008 0.000 0.833 100 A CB 0.598 19.603 19.000 0.008 0.000 1.140 100 A HN 2.053 nan 8.150 nan 0.000 0.502 101 L N -1.890 119.342 121.223 0.015 0.000 2.949 101 L HA 0.410 4.750 4.340 0.000 0.000 0.258 101 L C -1.093 175.789 176.870 0.019 0.000 0.941 101 L CA -0.638 54.215 54.840 0.022 0.000 1.053 101 L CB 0.273 42.347 42.059 0.025 0.000 1.550 101 L HN 0.733 nan 8.230 nan 0.000 0.493 102 N N 1.112 119.824 118.700 0.020 0.000 2.538 102 N HA 0.895 5.635 4.740 0.000 0.000 0.292 102 N C -0.787 174.730 175.510 0.011 0.000 1.262 102 N CA -0.638 52.419 53.050 0.012 0.000 0.976 102 N CB 2.406 40.898 38.487 0.008 0.000 1.161 102 N HN 0.571 nan 8.380 nan 0.000 0.598 103 V N -3.096 116.813 119.914 -0.008 0.000 3.301 103 V HA 0.394 4.514 4.120 0.000 0.000 0.291 103 V C -1.182 174.864 176.094 -0.081 0.000 1.549 103 V CA -0.899 61.384 62.300 -0.028 0.000 1.061 103 V CB 1.681 33.498 31.823 -0.010 0.000 1.154 103 V HN 0.752 nan 8.190 nan 0.000 0.466 104 Q N -0.277 119.422 119.800 -0.168 0.000 3.106 104 Q HA 0.614 4.954 4.340 0.000 0.000 0.247 104 Q C -0.295 175.594 176.000 -0.185 0.000 1.033 104 Q CA -0.569 55.092 55.803 -0.238 0.000 0.888 104 Q CB 2.182 30.631 28.738 -0.482 0.000 1.586 104 Q HN 0.922 nan 8.270 nan 0.000 0.482 105 E N -0.899 119.198 120.200 -0.170 0.000 2.819 105 E HA 0.461 4.811 4.350 0.000 0.000 0.241 105 E C -1.401 175.195 176.600 -0.006 0.000 0.987 105 E CA -0.694 55.665 56.400 -0.068 0.000 1.024 105 E CB 1.822 31.498 29.700 -0.039 0.000 1.448 105 E HN 0.302 nan 8.360 nan 0.000 0.484 106 V N 3.168 123.105 119.914 0.039 0.000 2.320 106 V HA 0.104 4.224 4.120 0.000 0.000 0.268 106 V C -1.302 174.832 176.094 0.065 0.000 1.021 106 V CA -0.710 61.644 62.300 0.089 0.000 0.813 106 V CB 0.756 32.618 31.823 0.065 0.000 1.054 106 V HN 0.492 nan 8.190 nan 0.000 0.444 107 Q N 4.365 124.217 119.800 0.087 0.000 2.289 107 Q HA 0.288 4.628 4.340 0.000 0.000 0.273 107 Q C 0.172 176.197 176.000 0.043 0.000 1.029 107 Q CA 0.057 55.895 55.803 0.058 0.000 0.896 107 Q CB -0.336 28.443 28.738 0.068 0.000 1.182 107 Q HN 0.626 nan 8.270 nan 0.000 0.385 108 N N 2.620 121.335 118.700 0.025 0.000 3.918 108 N HA -0.160 4.580 4.740 0.000 0.000 0.312 108 N C -2.224 173.295 175.510 0.014 0.000 2.132 108 N CA 0.895 53.954 53.050 0.014 0.000 3.031 108 N CB -0.421 38.072 38.487 0.010 0.000 0.348 108 N HN 0.540 nan 8.380 nan 0.000 0.832 109 P HA -0.039 nan 4.420 nan 0.000 0.209 109 P C 0.292 177.592 177.300 -0.001 0.000 1.196 109 P CA 0.978 64.079 63.100 0.003 0.000 0.906 109 P CB 0.131 31.829 31.700 -0.003 0.000 0.754 110 N N 0.191 118.887 118.700 -0.006 0.000 2.747 110 N HA 0.061 4.801 4.740 0.000 0.000 0.252 110 N C 0.627 176.132 175.510 -0.008 0.000 1.352 110 N CA 0.483 53.528 53.050 -0.010 0.000 0.960 110 N CB -0.952 37.529 38.487 -0.011 0.000 1.303 110 N HN 0.266 nan 8.380 nan 0.000 0.518 111 L N -1.850 119.371 121.223 -0.003 0.000 3.520 111 L HA 0.217 4.557 4.340 0.000 0.000 0.323 111 L C -0.497 176.376 176.870 0.006 0.000 1.246 111 L CA 0.020 54.859 54.840 -0.001 0.000 1.085 111 L CB 0.444 42.502 42.059 -0.001 0.000 1.477 111 L HN -0.055 nan 8.230 nan 0.000 0.624 112 S N 0.180 115.884 115.700 0.006 0.000 2.596 112 S HA 0.562 5.032 4.470 0.000 0.000 0.318 112 S C 0.824 175.429 174.600 0.007 0.000 1.097 112 S CA -0.144 58.063 58.200 0.012 0.000 1.080 112 S CB 2.349 65.559 63.200 0.017 0.000 0.991 112 S HN 0.179 nan 8.310 nan 0.000 0.471 113 A N 4.882 127.710 122.820 0.014 0.000 1.873 113 A HA 0.109 4.429 4.320 0.000 0.000 0.215 113 A C -0.615 176.974 177.584 0.008 0.000 1.186 113 A CA 1.263 53.291 52.037 -0.015 0.000 0.616 113 A CB -1.782 17.213 19.000 -0.009 0.000 0.823 113 A HN 0.598 nan 8.150 nan 0.000 0.442 114 P HA -0.209 nan 4.420 nan 0.000 0.216 114 P C 1.641 178.988 177.300 0.078 0.000 1.154 114 P CA 1.740 64.905 63.100 0.109 0.000 0.865 114 P CB -0.246 31.527 31.700 0.122 0.000 0.789 115 L N -2.966 118.288 121.223 0.051 0.000 2.022 115 L HA -0.045 4.295 4.340 0.000 0.000 0.204 115 L C 2.103 178.974 176.870 0.002 0.000 1.076 115 L CA 1.590 56.452 54.840 0.037 0.000 0.749 115 L CB -1.943 40.130 42.059 0.024 0.000 0.903 115 L HN -0.240 nan 8.230 nan 0.000 0.439 116 V N 1.101 121.001 119.914 -0.023 0.000 2.636 116 V HA -0.311 3.809 4.120 0.000 0.000 0.258 116 V C 2.807 178.859 176.094 -0.070 0.000 1.092 116 V CA 1.718 63.988 62.300 -0.050 0.000 1.110 116 V CB -2.021 29.764 31.823 -0.064 0.000 0.685 116 V HN 0.708 nan 8.190 nan 0.000 0.481 117 A N 1.207 123.987 122.820 -0.067 0.000 1.858 117 A HA -0.156 4.164 4.320 0.000 0.000 0.215 117 A C 2.181 179.746 177.584 -0.031 0.000 1.320 117 A CA 1.280 53.275 52.037 -0.070 0.000 0.601 117 A CB -0.803 18.169 19.000 -0.047 0.000 0.976 117 A HN 0.544 nan 8.150 nan 0.000 0.470 118 Q N 0.157 119.960 119.800 0.004 0.000 2.242 118 Q HA -0.307 4.033 4.340 0.000 0.000 0.211 118 Q C 1.742 177.732 176.000 -0.017 0.000 0.992 118 Q CA 2.257 58.059 55.803 -0.001 0.000 0.889 118 Q CB -0.679 28.077 28.738 0.030 0.000 0.913 118 Q HN 0.619 nan 8.270 nan 0.000 0.422 119 R N 1.463 121.952 120.500 -0.019 0.000 2.113 119 R HA -0.129 4.211 4.340 0.000 0.000 0.231 119 R C 1.936 178.183 176.300 -0.088 0.000 1.129 119 R CA 2.338 58.410 56.100 -0.047 0.000 0.915 119 R CB -1.187 29.085 30.300 -0.047 0.000 0.837 119 R HN 0.240 nan 8.270 nan 0.000 0.430 120 V N 1.299 121.164 119.914 -0.083 0.000 3.078 120 V HA -0.083 4.037 4.120 0.000 0.000 0.265 120 V C 2.325 178.370 176.094 -0.081 0.000 1.122 120 V CA 1.433 63.676 62.300 -0.094 0.000 1.141 120 V CB -1.070 30.714 31.823 -0.065 0.000 0.735 120 V HN 0.593 nan 8.190 nan 0.000 0.498 121 A N 0.228 123.008 122.820 -0.066 0.000 1.854 121 A HA -0.148 4.172 4.320 0.000 0.000 0.214 121 A C 2.095 179.640 177.584 -0.065 0.000 1.192 121 A CA 1.400 53.405 52.037 -0.053 0.000 0.611 121 A CB -0.349 18.623 19.000 -0.048 0.000 0.832 121 A HN 0.563 nan 8.150 nan 0.000 0.442 122 E N 0.091 120.245 120.200 -0.077 0.000 2.012 122 E HA -0.343 4.007 4.350 0.000 0.000 0.211 122 E C 2.310 178.836 176.600 -0.123 0.000 1.029 122 E CA 1.579 57.930 56.400 -0.081 0.000 0.867 122 E CB -0.475 29.181 29.700 -0.073 0.000 0.790 122 E HN 0.745 nan 8.360 nan 0.000 0.482 123 Q N 1.532 121.165 119.800 -0.278 0.000 2.047 123 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 123 Q C 2.135 178.032 176.000 -0.171 0.000 1.005 123 Q CA 1.878 57.326 55.803 -0.592 0.000 0.866 123 Q CB -0.776 27.125 28.738 -1.394 0.000 0.938 123 Q HN 0.327 nan 8.270 nan 0.000 0.414 124 I N 2.750 123.281 120.570 -0.066 0.000 2.127 124 I HA -0.288 3.882 4.170 0.000 0.000 0.241 124 I C 2.741 178.947 176.117 0.149 0.000 1.075 124 I CA 2.101 63.490 61.300 0.147 0.000 1.334 124 I CB -1.617 36.431 38.000 0.081 0.000 1.040 124 I HN 0.571 nan 8.210 nan 0.000 0.405 125 E N 1.544 121.784 120.200 0.067 0.000 2.055 125 E HA -0.314 4.036 4.350 0.000 0.000 0.209 125 E C 2.129 178.789 176.600 0.101 0.000 1.036 125 E CA 1.838 58.271 56.400 0.056 0.000 0.849 125 E CB -0.676 29.013 29.700 -0.017 0.000 0.767 125 E HN 0.256 nan 8.360 nan 0.000 0.461 126 R N 0.319 120.878 120.500 0.099 0.000 2.341 126 R HA 0.022 4.362 4.340 0.000 0.000 0.213 126 R C 1.393 177.802 176.300 0.181 0.000 1.082 126 R CA 1.483 57.657 56.100 0.124 0.000 1.017 126 R CB -0.172 30.197 30.300 0.116 0.000 0.860 126 R HN 0.352 nan 8.270 nan 0.000 0.473 127 R N -2.627 118.017 120.500 0.241 0.000 4.242 127 R HA -0.010 4.330 4.340 0.000 0.000 0.089 127 R C -1.122 175.338 176.300 0.267 0.000 0.522 127 R CA -0.167 56.058 56.100 0.207 0.000 0.681 127 R CB -0.631 29.742 30.300 0.121 0.000 0.793 127 R HN -0.083 nan 8.270 nan 0.000 0.346 128 F N 1.828 121.788 119.950 0.017 0.000 1.857 128 F HA -0.021 4.506 4.527 0.000 0.000 0.372 128 F C 0.768 176.574 175.800 0.010 0.000 0.627 128 F CA 0.980 58.987 58.000 0.011 0.000 0.872 128 F CB -0.451 38.554 39.000 0.009 0.000 0.789 128 F HN 0.451 nan 8.300 nan 0.000 0.568 129 A N 4.457 127.359 122.820 0.137 0.000 2.454 129 A HA 0.481 4.801 4.320 0.000 0.000 0.260 129 A C 1.076 178.716 177.584 0.094 0.000 1.106 129 A CA -0.302 51.783 52.037 0.081 0.000 0.780 129 A CB 0.337 19.358 19.000 0.035 0.000 1.044 129 A HN 1.212 nan 8.150 nan 0.000 0.498 130 V N 2.620 122.571 119.914 0.062 0.000 2.231 130 V HA -0.315 3.805 4.120 0.000 0.000 0.248 130 V C 2.339 178.447 176.094 0.025 0.000 1.054 130 V CA 1.879 64.201 62.300 0.036 0.000 1.015 130 V CB -1.292 30.532 31.823 0.002 0.000 0.638 130 V HN 0.944 nan 8.190 nan 0.000 0.444 131 R N 1.277 121.782 120.500 0.008 0.000 2.261 131 R HA -0.298 4.042 4.340 0.000 0.000 0.252 131 R C 2.295 178.616 176.300 0.034 0.000 1.116 131 R CA 2.946 59.055 56.100 0.014 0.000 0.942 131 R CB -0.998 29.312 30.300 0.017 0.000 0.932 131 R HN 0.721 nan 8.270 nan 0.000 0.441 132 R N -0.011 120.517 120.500 0.046 0.000 2.104 132 R HA 0.094 4.434 4.340 0.000 0.000 0.208 132 R C 2.408 178.743 176.300 0.058 0.000 1.168 132 R CA 0.972 57.106 56.100 0.057 0.000 0.950 132 R CB -1.058 29.285 30.300 0.072 0.000 0.778 132 R HN 0.271 nan 8.270 nan 0.000 0.482 133 A N 1.707 124.579 122.820 0.088 0.000 1.962 133 A HA -0.332 3.988 4.320 0.000 0.000 0.239 133 A C 2.200 179.793 177.584 0.014 0.000 1.810 133 A CA 2.706 54.778 52.037 0.059 0.000 0.738 133 A CB -1.442 17.597 19.000 0.066 0.000 0.839 133 A HN 0.604 nan 8.150 nan 0.000 0.533 134 I N -2.269 118.311 120.570 0.015 0.000 2.330 134 I HA -0.101 4.069 4.170 0.000 0.000 0.229 134 I C 2.058 178.182 176.117 0.012 0.000 1.063 134 I CA 1.714 63.015 61.300 0.001 0.000 1.367 134 I CB -0.737 37.263 38.000 -0.001 0.000 1.158 134 I HN 0.231 nan 8.210 nan 0.000 0.411 135 K N 1.132 121.550 120.400 0.030 0.000 2.589 135 K HA -0.145 4.175 4.320 0.000 0.000 0.195 135 K C 1.682 178.301 176.600 0.032 0.000 1.042 135 K CA 1.424 57.735 56.287 0.041 0.000 0.940 135 K CB -0.706 31.829 32.500 0.059 0.000 0.776 135 K HN 0.649 nan 8.250 nan 0.000 0.487 136 Q N 0.109 119.925 119.800 0.027 0.000 2.089 136 Q HA 0.153 4.493 4.340 0.000 0.000 0.195 136 Q C 2.093 178.102 176.000 0.014 0.000 0.963 136 Q CA 0.973 56.792 55.803 0.026 0.000 0.834 136 Q CB -0.132 28.628 28.738 0.037 0.000 0.906 136 Q HN 0.515 nan 8.270 nan 0.000 0.452 137 A N 0.581 123.402 122.820 0.002 0.000 2.259 137 A HA -0.075 4.245 4.320 0.000 0.000 0.212 137 A C 2.044 179.625 177.584 -0.006 0.000 1.178 137 A CA 0.749 52.780 52.037 -0.010 0.000 0.734 137 A CB -0.361 18.622 19.000 -0.028 0.000 0.774 137 A HN 0.154 nan 8.150 nan 0.000 0.481 138 V N 0.644 120.561 119.914 0.005 0.000 2.256 138 V HA -0.185 3.935 4.120 0.000 0.000 0.240 138 V C 2.648 178.750 176.094 0.014 0.000 1.036 138 V CA 1.776 64.084 62.300 0.013 0.000 1.008 138 V CB -0.681 31.157 31.823 0.026 0.000 0.648 138 V HN 0.820 nan 8.190 nan 0.000 0.453 139 Q N 0.443 120.253 119.800 0.017 0.000 2.482 139 Q HA -0.051 4.289 4.340 0.000 0.000 0.209 139 Q C 1.827 177.833 176.000 0.011 0.000 0.961 139 Q CA 0.961 56.773 55.803 0.015 0.000 0.945 139 Q CB -0.175 28.574 28.738 0.018 0.000 1.012 139 Q HN 0.579 nan 8.270 nan 0.000 0.515 140 R N 0.072 120.577 120.500 0.008 0.000 2.146 140 R HA 0.106 4.446 4.340 0.000 0.000 0.206 140 R C 2.360 178.659 176.300 -0.001 0.000 1.049 140 R CA 0.689 56.791 56.100 0.004 0.000 1.029 140 R CB -0.087 30.216 30.300 0.004 0.000 0.949 140 R HN 0.100 nan 8.270 nan 0.000 0.471 141 V N 1.300 121.212 119.914 -0.003 0.000 2.307 141 V HA -0.203 3.917 4.120 0.000 0.000 0.245 141 V C 2.056 178.147 176.094 -0.005 0.000 1.045 141 V CA 1.641 63.937 62.300 -0.006 0.000 1.024 141 V CB -0.091 31.727 31.823 -0.008 0.000 0.651 141 V HN 0.247 nan 8.190 nan 0.000 0.449 142 M N -0.166 119.433 119.600 -0.002 0.000 2.236 142 M HA -0.072 4.408 4.480 0.000 0.000 0.266 142 M C 2.132 178.430 176.300 -0.004 0.000 1.070 142 M CA 1.974 57.272 55.300 -0.004 0.000 1.137 142 M CB -1.092 31.508 32.600 0.000 0.000 1.378 142 M HN 0.591 nan 8.290 nan 0.000 0.426 143 E N -0.593 119.607 120.200 0.000 0.000 2.169 143 E HA -0.211 4.139 4.350 0.000 0.000 0.202 143 E C 1.458 178.057 176.600 -0.002 0.000 1.016 143 E CA 1.894 58.294 56.400 0.001 0.000 0.817 143 E CB 0.207 29.909 29.700 0.004 0.000 0.736 143 E HN 0.464 nan 8.360 nan 0.000 0.462 144 S N -1.409 114.289 115.700 -0.003 0.000 2.475 144 S HA 0.309 4.779 4.470 0.000 0.000 0.224 144 S C 0.357 174.951 174.600 -0.009 0.000 1.042 144 S CA 0.397 58.593 58.200 -0.005 0.000 0.935 144 S CB 1.428 64.626 63.200 -0.004 0.000 0.801 144 S HN 0.503 nan 8.310 nan 0.000 0.509 145 G N 0.052 108.846 108.800 -0.011 0.000 2.329 145 G HA2 0.573 4.533 3.960 0.000 0.000 0.308 145 G HA3 0.573 4.533 3.960 0.000 0.000 0.308 145 G C -1.178 173.709 174.900 -0.022 0.000 1.587 145 G CA -0.167 44.921 45.100 -0.019 0.000 0.978 145 G HN 1.085 nan 8.290 nan 0.000 0.685 146 A N 0.084 122.883 122.820 -0.035 0.000 2.621 146 A HA 0.575 4.895 4.320 0.000 0.000 0.413 146 A C -0.258 177.297 177.584 -0.049 0.000 0.733 146 A CA 0.558 52.570 52.037 -0.041 0.000 0.506 146 A CB -0.407 18.582 19.000 -0.018 0.000 2.054 146 A HN 1.178 nan 8.150 nan 0.000 0.439 147 K N -0.030 120.333 120.400 -0.062 0.000 4.055 147 K HA 0.590 4.910 4.320 0.000 0.000 0.274 147 K C 1.030 177.673 176.600 0.072 0.000 0.996 147 K CA -0.215 56.044 56.287 -0.046 0.000 1.764 147 K CB 0.089 32.462 32.500 -0.211 0.000 3.206 147 K HN 1.346 nan 8.250 nan 0.000 0.889 148 G N 0.582 109.512 108.800 0.216 0.000 2.272 148 G HA2 0.384 4.344 3.960 0.000 0.000 0.247 148 G HA3 0.384 4.344 3.960 0.000 0.000 0.247 148 G C -0.678 174.351 174.900 0.215 0.000 1.272 148 G CA 0.326 45.591 45.100 0.276 0.000 0.921 148 G HN 0.495 nan 8.290 nan 0.000 0.495 149 A N 2.017 124.935 122.820 0.163 0.000 2.583 149 A HA 0.810 5.130 4.320 0.000 0.000 0.292 149 A C -0.868 176.829 177.584 0.188 0.000 1.045 149 A CA -0.777 51.371 52.037 0.184 0.000 0.672 149 A CB 1.951 21.001 19.000 0.083 0.000 1.283 149 A HN 0.992 nan 8.150 nan 0.000 0.419 150 K N 0.143 120.687 120.400 0.241 0.000 2.532 150 K HA 0.634 4.954 4.320 0.000 0.000 0.265 150 K C 0.081 176.632 176.600 -0.082 0.000 0.948 150 K CA 0.045 56.451 56.287 0.199 0.000 0.842 150 K CB 1.757 34.501 32.500 0.406 0.000 1.392 150 K HN 1.254 nan 8.250 nan 0.000 0.436 151 V N 3.654 123.562 119.914 -0.010 0.000 2.251 151 V HA 0.357 4.477 4.120 0.000 0.000 0.233 151 V C 0.465 176.528 176.094 -0.052 0.000 1.041 151 V CA 1.427 63.684 62.300 -0.072 0.000 1.000 151 V CB -0.596 31.225 31.823 -0.003 0.000 0.643 151 V HN 0.849 nan 8.190 nan 0.000 0.460 152 I N -0.117 120.489 120.570 0.059 0.000 6.196 152 I HA -0.111 4.059 4.170 0.000 0.000 0.126 152 I C -0.761 175.380 176.117 0.041 0.000 1.822 152 I CA 0.144 61.503 61.300 0.099 0.000 2.037 152 I CB -0.410 37.691 38.000 0.167 0.000 3.452 152 I HN 0.369 nan 8.210 nan 0.000 0.169 153 V N 4.980 124.885 119.914 -0.016 0.000 2.715 153 V HA 0.780 4.900 4.120 0.000 0.000 0.310 153 V C 0.286 176.331 176.094 -0.081 0.000 1.054 153 V CA 0.906 63.174 62.300 -0.053 0.000 0.928 153 V CB 2.149 33.918 31.823 -0.090 0.000 1.007 153 V HN 0.573 nan 8.190 nan 0.000 0.437 154 S N 3.512 119.187 115.700 -0.043 0.000 3.651 154 S HA 0.786 5.256 4.470 0.000 0.000 0.201 154 S C 0.273 174.840 174.600 -0.054 0.000 1.028 154 S CA 0.094 58.271 58.200 -0.039 0.000 1.564 154 S CB 0.912 64.115 63.200 0.005 0.000 0.787 154 S HN 1.549 nan 8.310 nan 0.000 0.627 155 G N -0.639 108.154 108.800 -0.013 0.000 2.701 155 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 155 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 155 G C -0.460 174.470 174.900 0.050 0.000 1.410 155 G CA -0.305 44.793 45.100 -0.004 0.000 1.014 155 G HN 0.415 nan 8.290 nan 0.000 0.509 156 R N 0.426 120.967 120.500 0.068 0.000 1.517 156 R HA -0.083 4.257 4.340 0.000 0.000 0.031 156 R C 0.153 176.475 176.300 0.036 0.000 0.808 156 R CA -0.134 56.050 56.100 0.140 0.000 3.430 156 R CB -0.637 29.875 30.300 0.352 0.000 0.724 156 R HN 0.551 nan 8.270 nan 0.000 0.578 157 I N 2.186 122.828 120.570 0.119 0.000 2.752 157 I HA 0.102 4.272 4.170 0.000 0.000 0.289 157 I C 1.590 177.629 176.117 -0.130 0.000 1.197 157 I CA 1.981 63.316 61.300 0.057 0.000 1.432 157 I CB 0.442 38.512 38.000 0.118 0.000 1.359 157 I HN 0.512 nan 8.210 nan 0.000 0.571 158 G N 4.911 113.571 108.800 -0.233 0.000 2.416 158 G HA2 -0.011 3.949 3.960 0.000 0.000 0.301 158 G HA3 -0.011 3.949 3.960 0.000 0.000 0.301 158 G C 0.906 175.705 174.900 -0.168 0.000 0.985 158 G CA 0.732 45.723 45.100 -0.182 0.000 0.934 158 G HN 1.834 nan 8.290 nan 0.000 0.513 159 G N -2.509 106.154 108.800 -0.230 0.000 2.164 159 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 159 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 159 G C 1.011 175.850 174.900 -0.101 0.000 1.031 159 G CA 1.003 46.012 45.100 -0.152 0.000 0.730 159 G HN 1.962 nan 8.290 nan 0.000 0.501 160 A N 0.232 122.994 122.820 -0.096 0.000 2.123 160 A HA 0.415 4.735 4.320 0.000 0.000 0.214 160 A C 1.911 179.477 177.584 -0.030 0.000 1.152 160 A CA 1.837 53.844 52.037 -0.051 0.000 0.728 160 A CB -0.344 18.635 19.000 -0.034 0.000 0.814 160 A HN 1.615 nan 8.150 nan 0.000 0.464 161 E N -0.646 119.536 120.200 -0.029 0.000 2.950 161 E HA -0.399 3.951 4.350 0.000 0.000 0.208 161 E C 0.567 177.170 176.600 0.005 0.000 0.906 161 E CA 1.742 58.140 56.400 -0.003 0.000 1.607 161 E CB -1.414 28.277 29.700 -0.015 0.000 1.582 161 E HN 0.441 nan 8.360 nan 0.000 0.440 162 Q N 1.073 120.871 119.800 -0.004 0.000 2.427 162 Q HA -0.022 4.318 4.340 0.000 0.000 0.310 162 Q C 1.390 177.389 176.000 -0.001 0.000 1.167 162 Q CA 0.899 56.702 55.803 0.000 0.000 0.991 162 Q CB 0.469 29.206 28.738 -0.001 0.000 1.287 162 Q HN 0.546 nan 8.270 nan 0.000 0.443 163 A N 3.658 126.481 122.820 0.005 0.000 2.054 163 A HA -0.233 4.087 4.320 0.000 0.000 0.223 163 A C 1.061 178.631 177.584 -0.023 0.000 1.169 163 A CA 1.504 53.543 52.037 0.003 0.000 0.655 163 A CB -0.416 18.596 19.000 0.019 0.000 0.812 163 A HN 0.809 nan 8.150 nan 0.000 0.462 164 R N 0.862 121.346 120.500 -0.027 0.000 4.209 164 R HA -0.145 4.195 4.340 0.000 0.000 0.120 164 R C -1.061 175.154 176.300 -0.141 0.000 0.331 164 R CA 1.117 57.178 56.100 -0.064 0.000 0.776 164 R CB -1.163 29.104 30.300 -0.056 0.000 1.228 164 R HN 0.421 nan 8.270 nan 0.000 0.322 165 T N 3.056 117.472 114.554 -0.229 0.000 2.934 165 T HA 0.369 4.719 4.350 0.000 0.000 0.283 165 T C -0.352 173.774 174.700 -0.956 0.000 1.005 165 T CA -0.651 61.187 62.100 -0.438 0.000 1.041 165 T CB 1.851 70.528 68.868 -0.319 0.000 1.042 165 T HN 0.575 nan 8.240 nan 0.000 0.505 166 E N 0.147 119.769 120.200 -0.963 0.000 2.410 166 E HA 0.685 5.035 4.350 0.000 0.000 0.269 166 E C -1.940 174.112 176.600 -0.914 0.000 0.937 166 E CA -0.831 54.861 56.400 -1.179 0.000 0.793 166 E CB 1.254 30.654 29.700 -0.501 0.000 1.314 166 E HN 0.622 nan 8.360 nan 0.000 0.447 167 W N 1.179 122.497 121.300 0.031 0.000 3.274 167 W HA 0.863 5.523 4.660 0.000 0.000 0.327 167 W C -1.137 175.397 176.519 0.026 0.000 1.172 167 W CA -1.067 56.297 57.345 0.032 0.000 1.217 167 W CB 0.591 30.070 29.460 0.033 0.000 1.376 167 W HN 0.616 nan 8.180 nan 0.000 0.507 168 A N 2.126 125.081 122.820 0.226 0.000 2.572 168 A HA 0.981 5.301 4.320 0.000 0.000 0.295 168 A C 0.219 177.870 177.584 0.111 0.000 1.072 168 A CA -0.320 51.800 52.037 0.138 0.000 0.691 168 A CB 0.919 19.963 19.000 0.073 0.000 1.291 168 A HN 2.634 nan 8.150 nan 0.000 0.404 169 A N 0.378 123.249 122.820 0.085 0.000 6.647 169 A HA 0.192 4.512 4.320 0.000 0.000 0.236 169 A C 0.282 177.914 177.584 0.080 0.000 2.220 169 A CA 2.288 54.365 52.037 0.067 0.000 0.695 169 A CB -1.243 17.786 19.000 0.048 0.000 0.942 169 A HN 2.845 nan 8.150 nan 0.000 0.371 170 Q N -2.663 117.179 119.800 0.071 0.000 2.180 170 Q HA 0.519 4.859 4.340 0.000 0.000 0.368 170 Q C 0.964 177.004 176.000 0.066 0.000 0.516 170 Q CA 0.273 56.118 55.803 0.070 0.000 1.145 170 Q CB -0.652 28.116 28.738 0.051 0.000 0.920 170 Q HN 3.038 nan 8.270 nan 0.000 0.434 171 G N 0.524 109.355 108.800 0.052 0.000 2.548 171 G HA2 -0.046 3.914 3.960 0.000 0.000 0.208 171 G HA3 -0.046 3.914 3.960 0.000 0.000 0.208 171 G C -1.278 173.656 174.900 0.056 0.000 1.308 171 G CA -0.270 44.864 45.100 0.056 0.000 0.924 171 G HN 0.503 nan 8.290 nan 0.000 0.540 172 R N -0.109 120.438 120.500 0.079 0.000 2.594 172 R HA 0.435 4.775 4.340 0.000 0.000 0.272 172 R C 1.109 177.431 176.300 0.037 0.000 1.074 172 R CA 0.391 56.530 56.100 0.065 0.000 1.105 172 R CB 0.840 31.205 30.300 0.107 0.000 1.008 172 R HN 1.531 nan 8.270 nan 0.000 0.472 173 V N -1.174 118.694 119.914 -0.077 0.000 2.925 173 V HA 0.268 4.388 4.120 0.000 0.000 0.361 173 V C -2.106 173.706 176.094 -0.471 0.000 1.361 173 V CA -0.932 61.244 62.300 -0.205 0.000 1.184 173 V CB 0.961 32.716 31.823 -0.112 0.000 1.245 173 V HN 0.547 nan 8.190 nan 0.000 0.575 174 P HA 0.279 nan 4.420 nan 0.000 0.226 174 P C 0.985 177.769 177.300 -0.861 0.000 1.832 174 P CA -0.217 62.308 63.100 -0.958 0.000 1.092 174 P CB 1.138 32.600 31.700 -0.397 0.000 1.873 175 L N 0.861 121.569 121.223 -0.860 0.000 2.313 175 L HA -0.057 4.284 4.340 0.000 0.000 0.214 175 L C 1.630 178.427 176.870 -0.121 0.000 1.119 175 L CA 1.210 55.762 54.840 -0.481 0.000 0.809 175 L CB -2.440 39.425 42.059 -0.325 0.000 0.933 175 L HN 0.217 nan 8.230 nan 0.000 0.449 176 H N 0.714 119.801 119.070 0.028 0.000 2.375 176 H HA -0.193 4.363 4.556 0.000 0.000 0.289 176 H C 1.240 176.627 175.328 0.099 0.000 1.121 176 H CA 1.502 57.663 56.048 0.187 0.000 1.207 176 H CB -0.597 29.209 29.762 0.073 0.000 1.355 176 H HN 0.473 nan 8.280 nan 0.000 0.486 177 T N -0.140 114.469 114.554 0.092 0.000 2.788 177 T HA 0.128 4.478 4.350 0.000 0.000 0.280 177 T C 0.971 175.676 174.700 0.010 0.000 0.984 177 T CA -0.763 61.361 62.100 0.041 0.000 0.972 177 T CB 0.660 69.544 68.868 0.027 0.000 1.039 177 T HN 0.059 nan 8.240 nan 0.000 0.530 178 L N 2.226 123.452 121.223 0.004 0.000 2.885 178 L HA 0.199 4.539 4.340 0.000 0.000 0.258 178 L C 1.305 178.189 176.870 0.023 0.000 1.146 178 L CA 1.286 56.125 54.840 -0.002 0.000 0.922 178 L CB -1.083 40.974 42.059 -0.002 0.000 1.138 178 L HN 0.474 nan 8.230 nan 0.000 0.431 179 R N -1.504 119.020 120.500 0.039 0.000 2.638 179 R HA 0.349 4.689 4.340 0.000 0.000 0.269 179 R C 1.090 177.459 176.300 0.115 0.000 1.393 179 R CA 0.302 56.464 56.100 0.103 0.000 1.531 179 R CB 0.577 30.962 30.300 0.142 0.000 1.327 179 R HN 0.120 nan 8.270 nan 0.000 0.709 180 A N 1.089 123.919 122.820 0.016 0.000 1.854 180 A HA -0.112 4.208 4.320 0.000 0.000 0.214 180 A C 0.760 178.407 177.584 0.105 0.000 1.192 180 A CA 0.861 52.829 52.037 -0.116 0.000 0.611 180 A CB -0.318 18.644 19.000 -0.063 0.000 0.832 180 A HN 0.613 nan 8.150 nan 0.000 0.442 181 N N -0.521 118.269 118.700 0.151 0.000 2.718 181 N HA -0.155 4.585 4.740 0.000 0.000 0.268 181 N C -0.815 174.854 175.510 0.264 0.000 0.965 181 N CA 0.976 54.139 53.050 0.188 0.000 0.817 181 N CB -1.229 37.371 38.487 0.187 0.000 0.914 181 N HN 0.580 nan 8.380 nan 0.000 0.558 182 I N -0.223 120.456 120.570 0.183 0.000 2.378 182 I HA 0.142 4.312 4.170 0.000 0.000 0.291 182 I C 0.137 176.335 176.117 0.134 0.000 0.992 182 I CA -0.937 60.479 61.300 0.193 0.000 1.154 182 I CB 1.499 39.578 38.000 0.131 0.000 1.315 182 I HN 0.014 nan 8.210 nan 0.000 0.448 183 D N 6.291 126.766 120.400 0.126 0.000 2.352 183 D HA 0.032 4.672 4.640 0.000 0.000 0.245 183 D C -0.826 175.569 176.300 0.159 0.000 1.224 183 D CA 0.070 54.138 54.000 0.113 0.000 0.879 183 D CB 0.327 41.170 40.800 0.070 0.000 1.057 183 D HN 0.211 nan 8.370 nan 0.000 0.491 184 Y N 2.873 123.219 120.300 0.076 0.000 2.319 184 Y HA 0.508 5.058 4.550 0.000 0.000 0.328 184 Y C 0.373 176.351 175.900 0.129 0.000 1.133 184 Y CA -0.491 57.691 58.100 0.137 0.000 1.265 184 Y CB 1.365 39.869 38.460 0.074 0.000 1.218 184 Y HN 0.389 nan 8.280 nan 0.000 0.508 185 G N 6.354 115.214 108.800 0.100 0.000 2.478 185 G HA2 0.379 4.339 3.960 0.000 0.000 0.317 185 G HA3 0.379 4.339 3.960 0.000 0.000 0.317 185 G C -1.940 173.186 174.900 0.378 0.000 1.259 185 G CA -0.637 44.587 45.100 0.207 0.000 0.933 185 G HN 0.668 nan 8.290 nan 0.000 0.478 186 F N 2.544 122.687 119.950 0.322 0.000 2.411 186 F HA 0.625 5.152 4.527 0.000 0.000 0.352 186 F C 0.297 176.163 175.800 0.111 0.000 1.123 186 F CA -0.881 57.287 58.000 0.280 0.000 1.044 186 F CB 1.559 40.697 39.000 0.229 0.000 1.135 186 F HN 0.607 nan 8.300 nan 0.000 0.461 187 A N 6.006 129.011 122.820 0.308 0.000 2.475 187 A HA 0.711 5.031 4.320 0.000 0.000 0.301 187 A C -2.142 175.416 177.584 -0.043 0.000 1.059 187 A CA -0.665 51.401 52.037 0.049 0.000 0.710 187 A CB 1.995 21.018 19.000 0.039 0.000 1.288 187 A HN 0.675 nan 8.150 nan 0.000 0.408 188 L N 1.177 122.334 121.223 -0.110 0.000 2.334 188 L HA 0.826 5.166 4.340 0.000 0.000 0.272 188 L C 0.335 177.152 176.870 -0.089 0.000 1.020 188 L CA -0.277 54.488 54.840 -0.124 0.000 0.812 188 L CB 1.787 43.739 42.059 -0.177 0.000 1.264 188 L HN 0.937 nan 8.230 nan 0.000 0.439 189 A N 4.169 126.938 122.820 -0.084 0.000 2.478 189 A HA 0.394 4.714 4.320 0.000 0.000 0.327 189 A C 0.125 177.638 177.584 -0.119 0.000 1.431 189 A CA -0.489 51.499 52.037 -0.082 0.000 1.014 189 A CB -0.426 18.536 19.000 -0.063 0.000 1.143 189 A HN 0.697 nan 8.150 nan 0.000 0.532 190 R N 3.048 123.483 120.500 -0.109 0.000 2.609 190 R HA 0.188 4.528 4.340 0.000 0.000 0.271 190 R C 0.507 176.725 176.300 -0.136 0.000 1.403 190 R CA 0.594 56.623 56.100 -0.118 0.000 1.138 190 R CB -0.195 30.051 30.300 -0.089 0.000 1.142 190 R HN 0.810 nan 8.270 nan 0.000 0.559 191 T N -1.267 113.145 114.554 -0.237 0.000 2.920 191 T HA 0.216 4.566 4.350 0.000 0.000 0.292 191 T C 1.176 175.706 174.700 -0.283 0.000 1.093 191 T CA 0.008 61.897 62.100 -0.352 0.000 0.944 191 T CB 1.393 69.712 68.868 -0.915 0.000 1.605 191 T HN 0.398 nan 8.240 nan 0.000 0.590 192 T N -2.453 111.931 114.554 -0.283 0.000 3.003 192 T HA 0.180 4.530 4.350 0.000 0.000 0.261 192 T C 0.301 175.017 174.700 0.026 0.000 1.003 192 T CA -0.364 61.710 62.100 -0.043 0.000 0.917 192 T CB -0.468 68.460 68.868 0.101 0.000 1.084 192 T HN 0.771 nan 8.240 nan 0.000 0.522 193 Y N 0.151 120.447 120.300 -0.005 0.000 2.699 193 Y HA 0.780 5.330 4.550 0.000 0.000 0.282 193 Y C 1.218 177.113 175.900 -0.009 0.000 1.058 193 Y CA -1.250 56.846 58.100 -0.007 0.000 1.194 193 Y CB 0.111 38.568 38.460 -0.006 0.000 1.193 193 Y HN 0.238 nan 8.280 nan 0.000 0.562 194 G N 0.053 108.757 108.800 -0.159 0.000 3.626 194 G HA2 -0.027 3.933 3.960 0.000 0.000 0.241 194 G HA3 -0.027 3.933 3.960 0.000 0.000 0.241 194 G C 0.055 174.827 174.900 -0.213 0.000 1.824 194 G CA 0.952 45.974 45.100 -0.130 0.000 1.511 194 G HN 1.291 nan 8.290 nan 0.000 0.600 195 V N -4.079 115.661 119.914 -0.289 0.000 3.833 195 V HA 0.737 4.857 4.120 0.000 0.000 0.333 195 V C -0.647 175.345 176.094 -0.169 0.000 2.031 195 V CA 0.335 62.480 62.300 -0.258 0.000 0.958 195 V CB 0.404 32.132 31.823 -0.158 0.000 0.849 195 V HN 2.400 nan 8.190 nan 0.000 0.459 196 L N -1.002 120.164 121.223 -0.096 0.000 3.167 196 L HA 0.690 5.030 4.340 0.000 0.000 0.292 196 L C -0.387 176.469 176.870 -0.023 0.000 0.899 196 L CA 0.721 55.539 54.840 -0.037 0.000 1.068 196 L CB 0.539 42.592 42.059 -0.011 0.000 1.653 196 L HN 1.888 nan 8.230 nan 0.000 0.373 197 G N 0.688 109.494 108.800 0.010 0.000 2.437 197 G HA2 0.627 4.587 3.960 0.000 0.000 0.315 197 G HA3 0.627 4.587 3.960 0.000 0.000 0.315 197 G C -1.502 173.435 174.900 0.061 0.000 1.210 197 G CA -0.356 44.771 45.100 0.045 0.000 0.943 197 G HN 0.471 nan 8.290 nan 0.000 0.471 198 V N 2.382 122.340 119.914 0.074 0.000 2.769 198 V HA 0.747 4.867 4.120 0.000 0.000 0.312 198 V C -0.304 175.877 176.094 0.146 0.000 1.061 198 V CA -0.789 61.551 62.300 0.068 0.000 0.931 198 V CB 2.228 34.059 31.823 0.013 0.000 1.010 198 V HN 0.728 nan 8.190 nan 0.000 0.433 199 K N 1.203 121.640 120.400 0.061 0.000 2.367 199 K HA 0.985 5.305 4.320 0.000 0.000 0.272 199 K C -1.374 174.985 176.600 -0.401 0.000 1.046 199 K CA -0.232 56.044 56.287 -0.020 0.000 0.895 199 K CB 2.223 34.812 32.500 0.148 0.000 1.512 199 K HN 1.124 nan 8.250 nan 0.000 0.433 200 A N 0.882 123.120 122.820 -0.969 0.000 2.472 200 A HA 0.467 4.787 4.320 0.000 0.000 0.312 200 A C -2.192 174.693 177.584 -1.164 0.000 1.023 200 A CA -0.932 50.461 52.037 -1.073 0.000 0.938 200 A CB -0.132 18.608 19.000 -0.433 0.000 1.176 200 A HN 0.570 nan 8.150 nan 0.000 0.366 201 Y N 2.169 122.283 120.300 -0.311 0.000 2.396 201 Y HA 0.748 5.298 4.550 0.000 0.000 0.332 201 Y C -0.297 175.530 175.900 -0.121 0.000 1.034 201 Y CA -1.994 55.906 58.100 -0.334 0.000 1.057 201 Y CB 0.774 38.870 38.460 -0.607 0.000 1.220 201 Y HN 0.508 nan 8.280 nan 0.000 0.440 202 I N 4.032 124.653 120.570 0.084 0.000 2.428 202 I HA 0.294 4.464 4.170 0.000 0.000 0.296 202 I C -0.682 175.553 176.117 0.195 0.000 0.985 202 I CA -0.720 60.644 61.300 0.107 0.000 1.260 202 I CB 1.395 39.423 38.000 0.047 0.000 1.389 202 I HN 0.611 nan 8.210 nan 0.000 0.484 203 F N 7.992 127.950 119.950 0.014 0.000 2.426 203 F HA 0.693 5.220 4.527 0.000 0.000 0.348 203 F C -1.341 174.457 175.800 -0.002 0.000 1.124 203 F CA -1.714 56.287 58.000 0.001 0.000 1.008 203 F CB 0.773 39.766 39.000 -0.013 0.000 1.139 203 F HN 0.194 nan 8.300 nan 0.000 0.452 204 L N 6.414 127.567 121.223 -0.115 0.000 2.845 204 L HA 0.732 5.072 4.340 0.000 0.000 0.253 204 L C -0.347 176.457 176.870 -0.110 0.000 0.959 204 L CA -0.261 54.389 54.840 -0.317 0.000 1.001 204 L CB 1.319 43.282 42.059 -0.161 0.000 1.374 204 L HN 0.947 nan 8.230 nan 0.000 0.469 205 G N 1.144 109.865 108.800 -0.132 0.000 2.337 205 G HA2 0.546 4.506 3.960 0.000 0.000 0.298 205 G HA3 0.546 4.506 3.960 0.000 0.000 0.298 205 G C -1.351 173.586 174.900 0.063 0.000 1.335 205 G CA -0.379 44.726 45.100 0.008 0.000 0.875 205 G HN 0.385 nan 8.290 nan 0.000 0.579 206 E N -1.890 118.343 120.200 0.055 0.000 3.240 206 E HA 0.520 4.870 4.350 0.000 0.000 0.103 206 E C 0.227 176.854 176.600 0.046 0.000 1.246 206 E CA -0.640 55.795 56.400 0.058 0.000 0.790 206 E CB 0.647 30.367 29.700 0.033 0.000 2.027 206 E HN 0.386 nan 8.360 nan 0.000 0.511 207 V N 0.000 119.934 119.914 0.033 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.316 62.300 0.027 0.000 1.235 207 V CB 0.000 31.835 31.823 0.020 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556