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 2wh3_1_C 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 IFLGEVI 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 0.000 174.868 174.900 -0.053 0.000 0.946 2 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 3 N N -0.140 118.524 118.700 -0.059 0.000 3.517 3 N HA 0.424 5.164 4.740 -0.000 0.000 0.329 3 N C -0.899 174.570 175.510 -0.069 0.000 1.569 3 N CA -0.733 52.279 53.050 -0.062 0.000 0.852 3 N CB 0.293 38.746 38.487 -0.056 0.000 1.955 3 N HN 0.160 nan 8.380 nan 0.000 0.555 4 K N 0.265 120.621 120.400 -0.073 0.000 6.399 4 K HA -0.129 4.191 4.320 -0.000 0.000 0.786 4 K C -0.248 176.285 176.600 -0.112 0.000 1.948 4 K CA 0.290 56.530 56.287 -0.078 0.000 1.668 4 K CB -1.491 30.983 32.500 -0.044 0.000 2.091 4 K HN 0.556 nan 8.250 nan 0.000 0.304 5 I N -0.827 119.643 120.570 -0.166 0.000 3.381 5 I HA 0.063 4.233 4.170 -0.000 0.000 0.275 5 I C 1.031 177.086 176.117 -0.103 0.000 1.252 5 I CA 0.031 61.236 61.300 -0.159 0.000 1.292 5 I CB 0.161 38.011 38.000 -0.249 0.000 1.396 5 I HN 0.487 nan 8.210 nan 0.000 0.637 6 H N 4.611 123.567 119.070 -0.189 0.000 3.015 6 H HA 0.157 4.713 4.556 -0.000 0.000 0.268 6 H C -1.569 173.675 175.328 -0.140 0.000 1.113 6 H CA -1.764 54.134 56.048 -0.250 0.000 1.479 6 H CB 0.870 30.510 29.762 -0.204 0.000 1.493 6 H HN 0.472 nan 8.280 nan 0.000 0.486 7 P HA -0.284 nan 4.420 nan 0.000 0.218 7 P C 1.429 178.702 177.300 -0.045 0.000 1.150 7 P CA 1.091 64.229 63.100 0.063 0.000 0.841 7 P CB 0.402 32.157 31.700 0.092 0.000 0.784 8 I N 0.363 120.697 120.570 -0.393 0.000 2.094 8 I HA -0.109 4.061 4.170 -0.000 0.000 0.234 8 I C 2.789 178.724 176.117 -0.303 0.000 1.063 8 I CA 2.098 63.133 61.300 -0.443 0.000 1.328 8 I CB -2.332 35.184 38.000 -0.806 0.000 1.058 8 I HN 0.027 nan 8.210 nan 0.000 0.400 9 G N -0.104 108.517 108.800 -0.297 0.000 2.501 9 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 9 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 9 G C 1.597 176.489 174.900 -0.014 0.000 1.114 9 G CA 0.264 45.286 45.100 -0.130 0.000 0.757 9 G HN 0.273 nan 8.290 nan 0.000 0.559 10 F N 1.443 121.303 119.950 -0.150 0.000 2.234 10 F HA 0.167 4.694 4.527 -0.000 0.000 0.296 10 F C 2.201 177.936 175.800 -0.109 0.000 1.089 10 F CA 0.565 58.505 58.000 -0.100 0.000 1.343 10 F CB 0.195 39.157 39.000 -0.062 0.000 1.040 10 F HN -0.030 nan 8.300 nan 0.000 0.498 11 R N 0.296 120.706 120.500 -0.151 0.000 2.317 11 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 11 R C 2.060 178.207 176.300 -0.256 0.000 0.914 11 R CA -0.083 55.871 56.100 -0.243 0.000 1.060 11 R CB -1.023 29.187 30.300 -0.150 0.000 1.015 11 R HN 0.288 nan 8.270 nan 0.000 0.498 12 L N 0.554 121.588 121.223 -0.316 0.000 2.283 12 L HA -0.171 4.169 4.340 -0.000 0.000 0.217 12 L C 1.507 178.024 176.870 -0.588 0.000 1.104 12 L CA 2.063 56.565 54.840 -0.564 0.000 0.772 12 L CB -0.874 40.813 42.059 -0.619 0.000 0.899 12 L HN 0.260 nan 8.230 nan 0.000 0.439 13 G N -2.023 106.625 108.800 -0.253 0.000 2.833 13 G HA2 0.224 4.184 3.960 -0.000 0.000 0.210 13 G HA3 0.224 4.184 3.960 -0.000 0.000 0.210 13 G C 0.565 175.462 174.900 -0.005 0.000 1.139 13 G CA 0.067 45.146 45.100 -0.034 0.000 0.771 13 G HN 0.289 nan 8.290 nan 0.000 0.535 14 I N -1.177 119.344 120.570 -0.081 0.000 2.771 14 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 14 I C -0.138 175.931 176.117 -0.080 0.000 1.527 14 I CA -0.256 61.013 61.300 -0.052 0.000 1.024 14 I CB 1.498 39.469 38.000 -0.049 0.000 1.388 14 I HN 0.120 nan 8.210 nan 0.000 0.447 15 T N 2.229 116.755 114.554 -0.046 0.000 5.496 15 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 15 T C -0.146 174.527 174.700 -0.044 0.000 2.195 15 T CA 1.187 63.263 62.100 -0.039 0.000 3.732 15 T CB -1.229 67.614 68.868 -0.042 0.000 0.680 15 T HN 1.040 nan 8.240 nan 0.000 1.131 16 R N 0.268 120.734 120.500 -0.056 0.000 5.084 16 R HA 0.445 4.785 4.340 -0.000 0.000 0.244 16 R C -2.703 173.545 176.300 -0.087 0.000 0.947 16 R CA -0.262 55.797 56.100 -0.068 0.000 1.334 16 R CB 0.522 30.766 30.300 -0.093 0.000 1.209 16 R HN 0.050 nan 8.270 nan 0.000 0.675 17 D N 2.224 122.604 120.400 -0.034 0.000 2.423 17 D HA 0.397 5.037 4.640 -0.000 0.000 0.235 17 D C -0.131 176.201 176.300 0.054 0.000 1.011 17 D CA -0.114 53.911 54.000 0.040 0.000 0.963 17 D CB 0.749 41.653 40.800 0.173 0.000 1.349 17 D HN 0.295 nan 8.370 nan 0.000 0.508 18 W N 1.148 122.448 121.300 0.000 0.000 2.484 18 W HA -0.097 4.563 4.660 -0.000 0.000 0.337 18 W C 1.292 177.832 176.519 0.035 0.000 1.214 18 W CA 0.705 58.053 57.345 0.005 0.000 1.296 18 W CB 0.298 29.745 29.460 -0.020 0.000 1.174 18 W HN 0.529 nan 8.180 nan 0.000 0.564 19 E N 1.761 122.083 120.200 0.203 0.000 2.359 19 E HA 0.032 4.382 4.350 -0.000 0.000 0.187 19 E C -0.248 176.491 176.600 0.231 0.000 1.081 19 E CA 0.216 56.725 56.400 0.181 0.000 0.929 19 E CB 0.108 29.884 29.700 0.126 0.000 1.086 19 E HN 0.229 nan 8.360 nan 0.000 0.462 20 S N 0.354 116.225 115.700 0.285 0.000 2.288 20 S HA 0.103 4.573 4.470 -0.000 0.000 0.214 20 S C -1.386 173.312 174.600 0.163 0.000 0.720 20 S CA -0.830 57.554 58.200 0.307 0.000 0.934 20 S CB 0.066 63.472 63.200 0.344 0.000 1.349 20 S HN 0.331 nan 8.310 nan 0.000 0.382 21 R N 3.842 124.454 120.500 0.187 0.000 2.387 21 R HA 0.858 5.198 4.340 -0.000 0.000 0.314 21 R C -0.485 175.892 176.300 0.129 0.000 0.958 21 R CA -0.722 55.355 56.100 -0.039 0.000 0.846 21 R CB 1.046 31.353 30.300 0.011 0.000 1.147 21 R HN 0.542 nan 8.270 nan 0.000 0.447 22 W N 1.577 122.824 121.300 -0.088 0.000 2.929 22 W HA 0.263 4.923 4.660 -0.000 0.000 0.363 22 W C -2.242 174.250 176.519 -0.045 0.000 1.168 22 W CA -1.340 55.975 57.345 -0.050 0.000 1.163 22 W CB 0.072 29.498 29.460 -0.057 0.000 1.455 22 W HN 0.506 nan 8.180 nan 0.000 0.568 23 Y N 1.733 122.158 120.300 0.209 0.000 2.496 23 Y HA 0.751 5.301 4.550 -0.000 0.000 0.331 23 Y C -0.560 175.496 175.900 0.260 0.000 1.140 23 Y CA -0.220 57.933 58.100 0.088 0.000 1.166 23 Y CB 1.724 40.223 38.460 0.064 0.000 1.249 23 Y HN 0.743 nan 8.280 nan 0.000 0.479 24 A N 2.504 124.870 122.820 -0.757 0.000 2.532 24 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 24 A C -0.660 176.640 177.584 -0.474 0.000 1.058 24 A CA -0.207 51.679 52.037 -0.252 0.000 0.729 24 A CB 0.343 19.355 19.000 0.020 0.000 1.285 24 A HN 1.169 nan 8.150 nan 0.000 0.396 25 G N 0.354 109.140 108.800 -0.023 0.000 2.616 25 G HA2 0.441 4.401 3.960 -0.000 0.000 0.268 25 G HA3 0.441 4.401 3.960 -0.000 0.000 0.268 25 G C 0.588 175.536 174.900 0.081 0.000 1.213 25 G CA -0.125 45.026 45.100 0.085 0.000 0.926 25 G HN 1.124 nan 8.290 nan 0.000 0.523 26 K N -1.009 119.429 120.400 0.064 0.000 2.630 26 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 26 K C 0.834 177.473 176.600 0.064 0.000 1.024 26 K CA 0.580 56.887 56.287 0.032 0.000 1.157 26 K CB 0.076 32.582 32.500 0.009 0.000 0.899 26 K HN 0.395 nan 8.250 nan 0.000 0.501 27 K N 0.024 120.488 120.400 0.108 0.000 2.450 27 K HA 0.123 4.443 4.320 -0.000 0.000 0.206 27 K C 1.014 177.735 176.600 0.200 0.000 1.148 27 K CA 0.066 56.431 56.287 0.130 0.000 1.014 27 K CB 0.759 33.331 32.500 0.119 0.000 0.966 27 K HN 0.164 nan 8.250 nan 0.000 0.566 28 Q N -1.436 118.493 119.800 0.214 0.000 2.104 28 Q HA 0.101 4.441 4.340 -0.000 0.000 0.240 28 Q C 0.919 177.067 176.000 0.247 0.000 0.743 28 Q CA -0.118 55.877 55.803 0.321 0.000 0.920 28 Q CB 0.158 29.056 28.738 0.266 0.000 1.198 28 Q HN 0.189 nan 8.270 nan 0.000 0.465 29 Y N 2.825 123.177 120.300 0.085 0.000 2.181 29 Y HA -0.407 4.143 4.550 -0.000 0.000 0.279 29 Y C 2.459 178.406 175.900 0.080 0.000 1.228 29 Y CA 2.398 60.557 58.100 0.098 0.000 1.164 29 Y CB 0.118 38.551 38.460 -0.045 0.000 0.959 29 Y HN 0.065 nan 8.280 nan 0.000 0.521 30 R N -0.708 119.904 120.500 0.187 0.000 2.075 30 R HA -0.203 4.137 4.340 -0.000 0.000 0.230 30 R C 2.245 178.514 176.300 -0.052 0.000 1.140 30 R CA 2.039 58.136 56.100 -0.005 0.000 0.928 30 R CB -0.612 29.531 30.300 -0.261 0.000 0.834 30 R HN 0.482 nan 8.270 nan 0.000 0.429 31 H N 0.707 119.842 119.070 0.108 0.000 2.352 31 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 31 H C 2.279 177.629 175.328 0.035 0.000 1.097 31 H CA 1.849 57.933 56.048 0.059 0.000 1.311 31 H CB -0.372 29.410 29.762 0.035 0.000 1.377 31 H HN 0.294 nan 8.280 nan 0.000 0.504 32 L N 0.124 121.431 121.223 0.141 0.000 2.056 32 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 32 L C 2.694 179.598 176.870 0.057 0.000 1.078 32 L CA 0.469 55.296 54.840 -0.022 0.000 0.749 32 L CB -0.476 41.481 42.059 -0.170 0.000 0.901 32 L HN 0.118 nan 8.230 nan 0.000 0.433 33 L N 0.396 121.748 121.223 0.215 0.000 2.042 33 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 33 L C 2.355 179.324 176.870 0.165 0.000 1.076 33 L CA 1.630 56.626 54.840 0.260 0.000 0.749 33 L CB -0.494 41.735 42.059 0.284 0.000 0.893 33 L HN 0.210 nan 8.230 nan 0.000 0.432 34 L N -0.785 120.509 121.223 0.119 0.000 1.994 34 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 34 L C 2.446 179.354 176.870 0.064 0.000 1.071 34 L CA 2.041 56.932 54.840 0.087 0.000 0.745 34 L CB -0.684 41.422 42.059 0.079 0.000 0.892 34 L HN 0.474 nan 8.230 nan 0.000 0.431 35 E N -0.014 120.211 120.200 0.041 0.000 2.055 35 E HA -0.357 3.993 4.350 -0.000 0.000 0.209 35 E C 1.861 178.459 176.600 -0.002 0.000 1.036 35 E CA 2.216 58.615 56.400 -0.002 0.000 0.849 35 E CB -0.247 29.418 29.700 -0.058 0.000 0.767 35 E HN 0.587 nan 8.360 nan 0.000 0.461 36 D N -0.130 120.268 120.400 -0.002 0.000 2.191 36 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 36 D C 2.089 178.429 176.300 0.066 0.000 1.003 36 D CA 1.121 55.143 54.000 0.037 0.000 0.867 36 D CB -0.208 40.682 40.800 0.150 0.000 0.926 36 D HN 0.251 nan 8.370 nan 0.000 0.450 37 Q N 0.153 120.000 119.800 0.079 0.000 1.942 37 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 37 Q C 2.349 178.378 176.000 0.049 0.000 0.987 37 Q CA 1.317 57.164 55.803 0.074 0.000 0.844 37 Q CB -0.566 28.219 28.738 0.078 0.000 0.911 37 Q HN 0.530 nan 8.270 nan 0.000 0.423 38 R N 0.410 120.933 120.500 0.038 0.000 2.154 38 R HA -0.134 4.206 4.340 -0.000 0.000 0.248 38 R C 2.334 178.645 176.300 0.018 0.000 1.155 38 R CA 1.530 57.645 56.100 0.025 0.000 0.979 38 R CB -0.917 29.395 30.300 0.020 0.000 0.869 38 R HN 0.233 nan 8.270 nan 0.000 0.452 39 I N 1.319 121.898 120.570 0.015 0.000 2.076 39 I HA -0.270 3.900 4.170 -0.000 0.000 0.237 39 I C 2.785 178.913 176.117 0.018 0.000 1.059 39 I CA 1.590 62.895 61.300 0.008 0.000 1.317 39 I CB -0.401 37.597 38.000 -0.002 0.000 1.037 39 I HN 0.162 nan 8.210 nan 0.000 0.398 40 R N 0.771 121.290 120.500 0.032 0.000 2.154 40 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 40 R C 2.264 178.582 176.300 0.030 0.000 1.155 40 R CA 1.423 57.547 56.100 0.039 0.000 0.979 40 R CB -0.850 29.485 30.300 0.058 0.000 0.869 40 R HN 0.556 nan 8.270 nan 0.000 0.452 41 G N 1.670 110.486 108.800 0.026 0.000 2.604 41 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 41 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 41 G C 1.270 176.177 174.900 0.012 0.000 1.265 41 G CA 0.583 45.694 45.100 0.018 0.000 0.804 41 G HN 0.222 nan 8.290 nan 0.000 0.579 42 L N 0.533 121.762 121.223 0.010 0.000 2.089 42 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 42 L C 2.745 179.622 176.870 0.012 0.000 1.079 42 L CA 1.456 56.300 54.840 0.008 0.000 0.758 42 L CB -0.463 41.599 42.059 0.005 0.000 0.891 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 L N -0.915 120.317 121.223 0.015 0.000 2.027 43 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 43 L C 2.373 179.260 176.870 0.029 0.000 1.074 43 L CA 1.487 56.338 54.840 0.020 0.000 0.745 43 L CB -0.392 41.678 42.059 0.020 0.000 0.898 43 L HN 0.322 nan 8.230 nan 0.000 0.433 44 E N -0.576 119.639 120.200 0.025 0.000 2.472 44 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 44 E C 1.702 178.311 176.600 0.015 0.000 1.046 44 E CA 0.508 56.922 56.400 0.024 0.000 0.871 44 E CB 0.221 29.924 29.700 0.005 0.000 0.806 44 E HN 0.455 nan 8.360 nan 0.000 0.533 45 K N 0.984 121.393 120.400 0.015 0.000 2.079 45 K HA 0.027 4.347 4.320 -0.000 0.000 0.214 45 K C 0.779 177.403 176.600 0.040 0.000 1.024 45 K CA 0.372 56.667 56.287 0.013 0.000 0.948 45 K CB 0.072 32.575 32.500 0.006 0.000 0.830 45 K HN -0.052 nan 8.250 nan 0.000 0.452 46 E N 1.312 121.531 120.200 0.031 0.000 2.860 46 E HA -0.023 4.327 4.350 -0.000 0.000 0.318 46 E C -0.473 176.151 176.600 0.040 0.000 1.481 46 E CA 0.155 56.575 56.400 0.034 0.000 1.613 46 E CB 0.012 29.723 29.700 0.019 0.000 1.279 46 E HN 0.091 nan 8.360 nan 0.000 0.489 47 L N 0.189 121.452 121.223 0.067 0.000 3.982 47 L HA 0.024 4.364 4.340 -0.000 0.000 0.402 47 L C -0.021 176.912 176.870 0.105 0.000 1.254 47 L CA -0.008 54.868 54.840 0.061 0.000 1.286 47 L CB -0.103 41.983 42.059 0.046 0.000 1.420 47 L HN 0.227 nan 8.230 nan 0.000 0.591 48 Y N -0.394 119.896 120.300 -0.017 0.000 2.420 48 Y HA 0.089 4.639 4.550 -0.000 0.000 0.292 48 Y C 2.109 177.995 175.900 -0.023 0.000 1.119 48 Y CA 1.507 59.593 58.100 -0.023 0.000 1.229 48 Y CB 0.149 38.592 38.460 -0.029 0.000 1.026 48 Y HN 0.202 nan 8.280 nan 0.000 0.554 49 S N 0.191 115.815 115.700 -0.126 0.000 2.402 49 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 49 S C 2.019 176.496 174.600 -0.206 0.000 1.030 49 S CA 1.305 59.389 58.200 -0.192 0.000 1.003 49 S CB -0.505 62.648 63.200 -0.079 0.000 0.813 49 S HN 0.574 nan 8.310 nan 0.000 0.477 50 A N 0.388 123.124 122.820 -0.139 0.000 2.303 50 A HA 0.549 4.869 4.320 -0.000 0.000 0.217 50 A C 1.178 178.697 177.584 -0.108 0.000 1.205 50 A CA 0.391 52.367 52.037 -0.102 0.000 0.875 50 A CB -0.570 18.401 19.000 -0.047 0.000 0.910 50 A HN 0.769 nan 8.150 nan 0.000 0.501 51 G N 1.100 109.813 108.800 -0.144 0.000 2.329 51 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.204 51 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.204 51 G C 0.229 175.139 174.900 0.016 0.000 0.435 51 G CA 0.468 45.532 45.100 -0.061 0.000 0.977 51 G HN 1.287 nan 8.290 nan 0.000 0.366 52 L N 0.796 122.058 121.223 0.065 0.000 2.671 52 L HA 0.791 5.131 4.340 -0.000 0.000 0.188 52 L C 1.480 178.387 176.870 0.063 0.000 1.165 52 L CA 0.037 54.913 54.840 0.060 0.000 0.926 52 L CB 0.578 42.678 42.059 0.068 0.000 1.664 52 L HN 1.056 nan 8.230 nan 0.000 0.512 53 A N -1.150 121.714 122.820 0.073 0.000 2.709 53 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 53 A C 0.382 178.013 177.584 0.078 0.000 1.280 53 A CA -0.170 51.903 52.037 0.060 0.000 1.034 53 A CB 0.322 19.346 19.000 0.041 0.000 1.255 53 A HN 0.752 nan 8.150 nan 0.000 0.547 54 R N -1.159 119.412 120.500 0.118 0.000 2.753 54 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 54 R C -2.356 174.047 176.300 0.172 0.000 1.034 54 R CA -0.228 55.964 56.100 0.154 0.000 0.869 54 R CB 1.301 31.709 30.300 0.181 0.000 1.264 54 R HN 0.186 nan 8.270 nan 0.000 0.481 55 V N 2.493 122.504 119.914 0.160 0.000 2.670 55 V HA 0.161 4.281 4.120 -0.000 0.000 0.258 55 V C -0.758 175.411 176.094 0.125 0.000 0.906 55 V CA -0.706 61.658 62.300 0.107 0.000 0.887 55 V CB 0.963 32.832 31.823 0.077 0.000 1.059 55 V HN 0.765 nan 8.190 nan 0.000 0.484 56 D N 2.476 122.964 120.400 0.147 0.000 2.368 56 D HA 0.513 5.153 4.640 -0.000 0.000 0.240 56 D C -0.402 175.967 176.300 0.115 0.000 1.169 56 D CA 0.422 54.522 54.000 0.166 0.000 0.906 56 D CB 0.840 41.776 40.800 0.226 0.000 1.187 56 D HN 0.427 nan 8.370 nan 0.000 0.435 57 I N 1.974 122.642 120.570 0.163 0.000 2.627 57 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 57 I C -0.430 175.811 176.117 0.206 0.000 1.202 57 I CA -0.596 60.783 61.300 0.132 0.000 1.050 57 I CB 1.817 39.883 38.000 0.110 0.000 1.264 57 I HN 0.380 nan 8.210 nan 0.000 0.429 58 E N 5.808 126.073 120.200 0.109 0.000 2.264 58 E HA 0.757 5.107 4.350 -0.000 0.000 0.260 58 E C -0.888 175.722 176.600 0.017 0.000 0.961 58 E CA -0.993 55.489 56.400 0.138 0.000 0.834 58 E CB 2.698 32.460 29.700 0.103 0.000 1.230 58 E HN 0.447 nan 8.360 nan 0.000 0.412 59 R N -0.797 119.748 120.500 0.076 0.000 2.741 59 R HA 0.625 4.964 4.340 -0.000 0.000 0.274 59 R C -0.856 175.491 176.300 0.079 0.000 1.029 59 R CA -0.322 55.779 56.100 0.001 0.000 0.880 59 R CB 1.586 31.799 30.300 -0.146 0.000 1.264 59 R HN 0.574 nan 8.270 nan 0.000 0.465 60 A N -0.342 122.506 122.820 0.046 0.000 2.509 60 A HA 0.498 4.818 4.320 -0.000 0.000 0.157 60 A C -0.899 176.705 177.584 0.034 0.000 1.886 60 A CA 0.602 52.674 52.037 0.058 0.000 1.223 60 A CB 0.677 19.701 19.000 0.040 0.000 1.330 60 A HN 0.936 nan 8.150 nan 0.000 0.381 61 A N 0.348 123.173 122.820 0.009 0.000 1.897 61 A HA 0.506 4.826 4.320 -0.000 0.000 0.285 61 A C -0.409 177.161 177.584 -0.022 0.000 1.261 61 A CA 0.236 52.273 52.037 -0.000 0.000 0.936 61 A CB -0.878 18.122 19.000 0.001 0.000 1.240 61 A HN 0.819 nan 8.150 nan 0.000 0.434 62 D N 0.984 121.360 120.400 -0.039 0.000 2.686 62 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 62 D C 0.419 176.680 176.300 -0.065 0.000 1.160 62 D CA 1.982 55.947 54.000 -0.058 0.000 0.645 62 D CB -0.789 39.987 40.800 -0.041 0.000 1.039 62 D HN 0.919 nan 8.370 nan 0.000 0.423 63 N N -1.455 117.198 118.700 -0.080 0.000 2.629 63 N HA 0.703 5.443 4.740 -0.000 0.000 0.279 63 N C -1.042 174.401 175.510 -0.110 0.000 1.344 63 N CA -0.797 52.208 53.050 -0.074 0.000 0.789 63 N CB 1.755 40.214 38.487 -0.046 0.000 1.508 63 N HN -0.054 nan 8.380 nan 0.000 0.516 64 V N -0.670 119.190 119.914 -0.090 0.000 2.697 64 V HA 0.495 4.615 4.120 -0.000 0.000 0.300 64 V C 0.914 176.970 176.094 -0.063 0.000 1.115 64 V CA -0.576 61.661 62.300 -0.105 0.000 0.912 64 V CB 0.784 32.541 31.823 -0.110 0.000 1.024 64 V HN 1.025 nan 8.190 nan 0.000 0.431 65 A N 3.532 126.324 122.820 -0.046 0.000 1.832 65 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 65 A C 1.424 178.987 177.584 -0.034 0.000 1.200 65 A CA 1.642 53.665 52.037 -0.022 0.000 0.610 65 A CB -0.317 18.689 19.000 0.011 0.000 0.842 65 A HN 1.879 nan 8.150 nan 0.000 0.444 66 V N -0.104 119.793 119.914 -0.029 0.000 4.654 66 V HA -0.216 3.904 4.120 -0.000 0.000 0.261 66 V C 0.509 176.567 176.094 -0.061 0.000 0.471 66 V CA 1.088 63.368 62.300 -0.034 0.000 0.802 66 V CB -3.310 28.491 31.823 -0.037 0.000 0.768 66 V HN 0.557 nan 8.190 nan 0.000 1.286 67 T N 1.016 115.519 114.554 -0.085 0.000 4.282 67 T HA 0.234 4.584 4.350 -0.000 0.000 0.231 67 T C 0.609 175.112 174.700 -0.330 0.000 1.004 67 T CA 0.130 62.113 62.100 -0.195 0.000 1.146 67 T CB -0.013 68.732 68.868 -0.205 0.000 1.285 67 T HN 0.417 nan 8.240 nan 0.000 0.971 68 V N 5.679 125.479 119.914 -0.191 0.000 2.382 68 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 68 V C 1.046 177.052 176.094 -0.148 0.000 1.069 68 V CA -0.318 61.904 62.300 -0.129 0.000 1.130 68 V CB -1.048 30.747 31.823 -0.048 0.000 1.165 68 V HN 0.708 nan 8.190 nan 0.000 0.483 69 H N 3.282 122.367 119.070 0.026 0.000 2.886 69 H HA 0.406 4.962 4.556 -0.000 0.000 0.329 69 H C 0.028 175.366 175.328 0.016 0.000 1.044 69 H CA 0.069 56.129 56.048 0.020 0.000 1.456 69 H CB 1.327 31.103 29.762 0.024 0.000 1.464 69 H HN 0.405 nan 8.280 nan 0.000 0.573 70 V N 0.709 120.692 119.914 0.114 0.000 3.156 70 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 70 V C 0.486 176.606 176.094 0.043 0.000 1.234 70 V CA -0.504 61.832 62.300 0.061 0.000 1.065 70 V CB 1.956 33.796 31.823 0.028 0.000 1.088 70 V HN 0.821 nan 8.190 nan 0.000 0.451 71 A N 0.611 123.442 122.820 0.018 0.000 2.603 71 A HA 0.507 4.827 4.320 -0.000 0.000 0.277 71 A C 0.453 178.031 177.584 -0.010 0.000 1.158 71 A CA 0.126 52.166 52.037 0.005 0.000 0.962 71 A CB 0.142 19.140 19.000 -0.003 0.000 1.189 71 A HN 0.661 nan 8.150 nan 0.000 0.552 72 K N 0.624 121.017 120.400 -0.012 0.000 3.446 72 K HA 0.157 4.477 4.320 -0.000 0.000 0.168 72 K C -2.427 174.163 176.600 -0.017 0.000 1.108 72 K CA -0.640 55.634 56.287 -0.021 0.000 0.738 72 K CB 1.174 33.650 32.500 -0.040 0.000 0.912 72 K HN 0.080 nan 8.250 nan 0.000 0.541 73 P HA -0.124 nan 4.420 nan 0.000 0.219 73 P C 1.257 178.551 177.300 -0.010 0.000 1.146 73 P CA 1.248 64.344 63.100 -0.007 0.000 0.808 73 P CB 0.199 31.898 31.700 -0.001 0.000 0.779 74 G N 0.010 108.803 108.800 -0.012 0.000 2.527 74 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.219 74 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.219 74 G C 1.435 176.326 174.900 -0.015 0.000 1.117 74 G CA 0.568 45.661 45.100 -0.012 0.000 0.759 74 G HN 0.269 nan 8.290 nan 0.000 0.556 75 V N 0.451 120.354 119.914 -0.018 0.000 2.788 75 V HA -0.048 4.072 4.120 -0.000 0.000 0.241 75 V C 2.866 178.951 176.094 -0.016 0.000 1.083 75 V CA 0.962 63.249 62.300 -0.021 0.000 1.103 75 V CB 0.230 32.034 31.823 -0.032 0.000 0.800 75 V HN 0.299 nan 8.190 nan 0.000 0.476 76 V N -1.117 118.789 119.914 -0.014 0.000 2.867 76 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 76 V C 1.850 177.938 176.094 -0.010 0.000 1.099 76 V CA 2.015 64.309 62.300 -0.010 0.000 1.122 76 V CB -0.840 30.977 31.823 -0.009 0.000 0.708 76 V HN 0.502 nan 8.190 nan 0.000 0.490 77 I N -0.034 120.530 120.570 -0.010 0.000 3.039 77 I HA 0.567 4.737 4.170 -0.000 0.000 0.270 77 I C 1.838 177.949 176.117 -0.009 0.000 1.150 77 I CA 0.887 62.181 61.300 -0.010 0.000 1.448 77 I CB -0.078 37.916 38.000 -0.009 0.000 1.197 77 I HN 0.525 nan 8.210 nan 0.000 0.450 78 G N 2.485 111.279 108.800 -0.010 0.000 3.035 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 78 G C 0.256 175.151 174.900 -0.009 0.000 1.524 78 G CA 0.012 45.106 45.100 -0.009 0.000 1.038 78 G HN 0.442 nan 8.290 nan 0.000 0.561 79 R N 0.722 121.217 120.500 -0.008 0.000 2.886 79 R HA 0.625 4.964 4.340 -0.000 0.000 0.306 79 R C 0.881 177.177 176.300 -0.006 0.000 1.300 79 R CA 0.417 56.513 56.100 -0.007 0.000 1.441 79 R CB 0.650 30.946 30.300 -0.006 0.000 1.328 79 R HN 2.329 nan 8.270 nan 0.000 0.629 80 G N 0.039 108.835 108.800 -0.006 0.000 3.426 80 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.196 80 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.196 80 G C 0.456 175.352 174.900 -0.006 0.000 1.763 80 G CA -0.263 44.834 45.100 -0.006 0.000 1.210 80 G HN 0.956 nan 8.290 nan 0.000 0.472 81 G N 0.010 108.806 108.800 -0.007 0.000 4.665 81 G HA2 0.473 4.433 3.960 -0.000 0.000 0.227 81 G HA3 0.473 4.433 3.960 -0.000 0.000 0.227 81 G C 0.142 175.037 174.900 -0.007 0.000 2.385 81 G CA 0.993 46.089 45.100 -0.007 0.000 0.869 81 G HN 0.540 nan 8.290 nan 0.000 0.344 82 E N -0.073 120.123 120.200 -0.007 0.000 2.175 82 E HA 0.182 4.532 4.350 -0.000 0.000 0.195 82 E C 2.224 178.820 176.600 -0.007 0.000 0.934 82 E CA 0.298 56.694 56.400 -0.007 0.000 0.870 82 E CB 0.125 29.821 29.700 -0.006 0.000 0.838 82 E HN 0.180 nan 8.360 nan 0.000 0.474 83 R N 1.606 122.102 120.500 -0.007 0.000 2.080 83 R HA -0.039 4.301 4.340 -0.000 0.000 0.236 83 R C 2.140 178.436 176.300 -0.007 0.000 1.137 83 R CA 1.439 57.535 56.100 -0.006 0.000 0.943 83 R CB -0.849 29.447 30.300 -0.007 0.000 0.846 83 R HN 0.311 nan 8.270 nan 0.000 0.431 84 I N -0.038 120.527 120.570 -0.009 0.000 2.423 84 I HA -0.272 3.897 4.170 -0.000 0.000 0.254 84 I C 1.887 177.997 176.117 -0.011 0.000 1.151 84 I CA 1.412 62.705 61.300 -0.010 0.000 1.421 84 I CB -0.029 37.964 38.000 -0.011 0.000 1.079 84 I HN 0.148 nan 8.210 nan 0.000 0.431 85 R N 0.199 120.693 120.500 -0.010 0.000 2.100 85 R HA -0.048 4.292 4.340 -0.000 0.000 0.220 85 R C 2.107 178.402 176.300 -0.009 0.000 1.091 85 R CA 1.604 57.699 56.100 -0.010 0.000 0.986 85 R CB -0.422 29.873 30.300 -0.009 0.000 0.888 85 R HN 0.470 nan 8.270 nan 0.000 0.444 86 V N -1.418 118.491 119.914 -0.008 0.000 2.667 86 V HA -0.047 4.073 4.120 -0.000 0.000 0.252 86 V C 1.852 177.942 176.094 -0.007 0.000 1.065 86 V CA 1.333 63.629 62.300 -0.007 0.000 1.083 86 V CB -0.537 31.283 31.823 -0.005 0.000 0.692 86 V HN 0.160 nan 8.190 nan 0.000 0.468 87 L N -0.144 121.074 121.223 -0.008 0.000 2.068 87 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 87 L C 3.078 179.941 176.870 -0.011 0.000 1.076 87 L CA 1.636 56.472 54.840 -0.008 0.000 0.753 87 L CB -0.599 41.456 42.059 -0.007 0.000 0.910 87 L HN 0.178 nan 8.230 nan 0.000 0.439 88 R N 0.016 120.508 120.500 -0.013 0.000 2.154 88 R HA -0.250 4.090 4.340 -0.000 0.000 0.248 88 R C 2.124 178.415 176.300 -0.016 0.000 1.155 88 R CA 1.560 57.650 56.100 -0.016 0.000 0.979 88 R CB -0.326 29.964 30.300 -0.017 0.000 0.869 88 R HN 0.284 nan 8.270 nan 0.000 0.452 89 E N 1.186 121.378 120.200 -0.013 0.000 2.031 89 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 89 E C 1.737 178.330 176.600 -0.012 0.000 0.994 89 E CA 1.561 57.954 56.400 -0.012 0.000 0.800 89 E CB 0.012 29.706 29.700 -0.010 0.000 0.752 89 E HN 0.196 nan 8.360 nan 0.000 0.447 90 E N 0.799 120.993 120.200 -0.010 0.000 2.038 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 90 E C 2.457 179.050 176.600 -0.012 0.000 1.000 90 E CA 1.190 57.584 56.400 -0.009 0.000 0.803 90 E CB -0.754 28.943 29.700 -0.006 0.000 0.750 90 E HN 0.363 nan 8.360 nan 0.000 0.448 91 L N 0.756 121.971 121.223 -0.014 0.000 1.997 91 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 91 L C 2.547 179.404 176.870 -0.023 0.000 1.074 91 L CA 1.637 56.466 54.840 -0.018 0.000 0.763 91 L CB -0.796 41.250 42.059 -0.022 0.000 0.890 91 L HN 0.088 nan 8.230 nan 0.000 0.434 92 A N -0.475 122.331 122.820 -0.023 0.000 2.121 92 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 92 A C 2.235 179.806 177.584 -0.022 0.000 1.154 92 A CA 1.137 53.159 52.037 -0.026 0.000 0.679 92 A CB -0.375 18.610 19.000 -0.024 0.000 0.795 92 A HN 0.342 nan 8.150 nan 0.000 0.458 93 K N -0.666 119.724 120.400 -0.017 0.000 2.280 93 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 93 K C 0.995 177.587 176.600 -0.014 0.000 1.047 93 K CA 1.399 57.678 56.287 -0.014 0.000 0.942 93 K CB -0.188 32.306 32.500 -0.011 0.000 0.739 93 K HN 0.623 nan 8.250 nan 0.000 0.457 94 L N -2.866 118.348 121.223 -0.016 0.000 2.766 94 L HA 0.267 4.607 4.340 -0.000 0.000 0.242 94 L C -0.147 176.710 176.870 -0.022 0.000 1.136 94 L CA -0.057 54.774 54.840 -0.016 0.000 0.933 94 L CB 0.433 42.486 42.059 -0.011 0.000 1.241 94 L HN -0.283 nan 8.230 nan 0.000 0.522 95 T N 0.294 114.831 114.554 -0.029 0.000 3.143 95 T HA 0.531 4.881 4.350 -0.000 0.000 0.312 95 T C 0.600 175.276 174.700 -0.039 0.000 0.986 95 T CA -0.316 61.761 62.100 -0.039 0.000 1.024 95 T CB 1.660 70.497 68.868 -0.052 0.000 1.030 95 T HN 0.155 nan 8.240 nan 0.000 0.448 96 G N 2.893 111.671 108.800 -0.037 0.000 3.356 96 G HA2 0.189 4.149 3.960 -0.000 0.000 0.239 96 G HA3 0.189 4.149 3.960 -0.000 0.000 0.239 96 G C 0.272 175.149 174.900 -0.039 0.000 1.252 96 G CA 0.042 45.121 45.100 -0.034 0.000 1.611 96 G HN 0.458 nan 8.290 nan 0.000 0.580 97 K N -0.344 120.028 120.400 -0.047 0.000 2.354 97 K HA 0.224 4.544 4.320 -0.000 0.000 0.238 97 K C -0.041 176.530 176.600 -0.048 0.000 1.068 97 K CA -1.022 55.233 56.287 -0.054 0.000 0.925 97 K CB 0.786 33.241 32.500 -0.076 0.000 1.286 97 K HN 0.004 nan 8.250 nan 0.000 0.500 98 N N 2.200 120.870 118.700 -0.051 0.000 2.549 98 N HA 0.003 4.743 4.740 -0.000 0.000 0.267 98 N C -0.397 175.084 175.510 -0.048 0.000 1.182 98 N CA -0.021 53.003 53.050 -0.044 0.000 1.019 98 N CB 0.162 38.624 38.487 -0.041 0.000 1.380 98 N HN 0.351 nan 8.380 nan 0.000 0.505 99 V N 1.978 121.866 119.914 -0.043 0.000 1.956 99 V HA 0.350 4.470 4.120 -0.000 0.000 0.248 99 V C 1.208 177.280 176.094 -0.036 0.000 1.615 99 V CA -0.999 61.276 62.300 -0.042 0.000 1.558 99 V CB -1.302 30.499 31.823 -0.036 0.000 1.529 99 V HN 0.456 nan 8.190 nan 0.000 0.505 100 A N 3.705 126.502 122.820 -0.038 0.000 2.275 100 A HA 0.764 5.084 4.320 -0.000 0.000 0.276 100 A C -0.006 177.558 177.584 -0.034 0.000 1.232 100 A CA -0.089 51.928 52.037 -0.032 0.000 0.814 100 A CB 0.504 19.486 19.000 -0.031 0.000 1.145 100 A HN 1.651 nan 8.150 nan 0.000 0.508 101 L N -0.349 120.854 121.223 -0.033 0.000 3.688 101 L HA 0.194 4.534 4.340 -0.000 0.000 0.258 101 L C -1.240 175.605 176.870 -0.041 0.000 0.993 101 L CA -0.495 54.322 54.840 -0.038 0.000 1.283 101 L CB 0.455 42.495 42.059 -0.031 0.000 1.960 101 L HN 0.830 nan 8.230 nan 0.000 0.652 102 N N 2.213 120.878 118.700 -0.058 0.000 2.418 102 N HA 0.648 5.388 4.740 -0.000 0.000 0.283 102 N C -0.721 174.747 175.510 -0.071 0.000 1.267 102 N CA -0.288 52.723 53.050 -0.064 0.000 0.975 102 N CB 1.984 40.418 38.487 -0.089 0.000 1.167 102 N HN 0.370 nan 8.380 nan 0.000 0.581 103 V N 1.591 121.468 119.914 -0.062 0.000 3.317 103 V HA 0.045 4.165 4.120 -0.000 0.000 0.363 103 V C -0.026 176.054 176.094 -0.023 0.000 1.205 103 V CA -0.565 61.708 62.300 -0.047 0.000 1.598 103 V CB 0.768 32.576 31.823 -0.025 0.000 0.958 103 V HN 0.472 nan 8.190 nan 0.000 0.534 104 Q N 1.394 121.176 119.800 -0.029 0.000 3.026 104 Q HA 0.407 4.747 4.340 -0.000 0.000 0.195 104 Q C 0.288 176.329 176.000 0.068 0.000 1.160 104 Q CA 0.411 56.248 55.803 0.057 0.000 1.225 104 Q CB 1.232 30.096 28.738 0.209 0.000 1.328 104 Q HN 0.798 nan 8.270 nan 0.000 0.696 105 E N -1.565 118.688 120.200 0.087 0.000 2.368 105 E HA 0.539 4.889 4.350 -0.000 0.000 0.257 105 E C -1.703 174.928 176.600 0.053 0.000 1.022 105 E CA -0.598 55.837 56.400 0.057 0.000 0.886 105 E CB 1.883 31.601 29.700 0.031 0.000 1.740 105 E HN 0.193 nan 8.360 nan 0.000 0.456 106 V N 2.387 122.318 119.914 0.028 0.000 2.569 106 V HA 0.135 4.255 4.120 -0.000 0.000 0.301 106 V C -0.004 176.094 176.094 0.007 0.000 1.044 106 V CA -0.640 61.669 62.300 0.015 0.000 0.874 106 V CB 1.431 33.260 31.823 0.010 0.000 1.002 106 V HN 0.643 nan 8.190 nan 0.000 0.424 107 Q N 2.110 121.912 119.800 0.003 0.000 2.437 107 Q HA 0.087 4.427 4.340 -0.000 0.000 0.210 107 Q C 0.696 176.694 176.000 -0.003 0.000 0.972 107 Q CA 0.958 56.761 55.803 0.000 0.000 0.903 107 Q CB 0.027 28.765 28.738 -0.001 0.000 0.967 107 Q HN 0.686 nan 8.270 nan 0.000 0.486 108 N N -1.480 117.218 118.700 -0.004 0.000 2.875 108 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 108 N C -2.681 172.826 175.510 -0.005 0.000 1.296 108 N CA -0.993 52.054 53.050 -0.005 0.000 0.816 108 N CB 1.313 39.796 38.487 -0.006 0.000 1.504 108 N HN -0.223 nan 8.380 nan 0.000 0.582 109 P HA 0.070 nan 4.420 nan 0.000 0.226 109 P C 0.142 177.439 177.300 -0.006 0.000 1.153 109 P CA 0.769 63.865 63.100 -0.006 0.000 0.777 109 P CB 0.234 31.928 31.700 -0.009 0.000 0.794 110 N N -0.224 118.474 118.700 -0.004 0.000 2.410 110 N HA 0.134 4.874 4.740 -0.000 0.000 0.231 110 N C 0.445 175.957 175.510 0.003 0.000 1.172 110 N CA 0.414 53.464 53.050 -0.000 0.000 0.849 110 N CB -0.010 38.478 38.487 0.001 0.000 1.116 110 N HN 0.273 nan 8.380 nan 0.000 0.485 111 L N -0.853 120.371 121.223 0.000 0.000 3.573 111 L HA 0.165 4.505 4.340 -0.000 0.000 0.335 111 L C -0.017 176.852 176.870 -0.002 0.000 1.321 111 L CA 0.016 54.856 54.840 0.001 0.000 1.009 111 L CB 0.701 42.756 42.059 -0.007 0.000 1.417 111 L HN -0.093 nan 8.230 nan 0.000 0.619 112 S N -0.107 115.592 115.700 -0.002 0.000 2.383 112 S HA 0.538 5.008 4.470 -0.000 0.000 0.196 112 S C 1.036 175.631 174.600 -0.008 0.000 1.364 112 S CA 0.235 58.431 58.200 -0.006 0.000 1.212 112 S CB 1.262 64.457 63.200 -0.009 0.000 1.171 112 S HN 0.294 nan 8.310 nan 0.000 0.456 113 A N 6.458 129.273 122.820 -0.009 0.000 1.894 113 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 113 A C -0.598 176.955 177.584 -0.051 0.000 1.237 113 A CA 2.323 54.340 52.037 -0.033 0.000 0.660 113 A CB -2.122 16.841 19.000 -0.061 0.000 0.835 113 A HN 0.648 nan 8.150 nan 0.000 0.461 114 P HA -0.200 nan 4.420 nan 0.000 0.219 114 P C 1.197 178.481 177.300 -0.027 0.000 1.149 114 P CA 1.431 64.509 63.100 -0.037 0.000 0.835 114 P CB -0.140 31.558 31.700 -0.003 0.000 0.778 115 L N -2.246 118.967 121.223 -0.017 0.000 2.185 115 L HA -0.053 4.287 4.340 -0.000 0.000 0.198 115 L C 2.356 179.215 176.870 -0.019 0.000 1.079 115 L CA 0.671 55.505 54.840 -0.010 0.000 0.780 115 L CB -1.316 40.739 42.059 -0.007 0.000 0.955 115 L HN -0.229 nan 8.230 nan 0.000 0.462 116 V N 0.862 120.764 119.914 -0.020 0.000 2.370 116 V HA -0.367 3.753 4.120 -0.000 0.000 0.252 116 V C 2.792 178.870 176.094 -0.027 0.000 1.068 116 V CA 1.968 64.257 62.300 -0.019 0.000 1.061 116 V CB -1.423 30.395 31.823 -0.009 0.000 0.656 116 V HN 0.491 nan 8.190 nan 0.000 0.455 117 A N -0.292 122.502 122.820 -0.043 0.000 1.834 117 A HA -0.321 3.998 4.320 -0.000 0.000 0.216 117 A C 2.210 179.759 177.584 -0.059 0.000 1.203 117 A CA 2.208 54.209 52.037 -0.060 0.000 0.621 117 A CB -0.747 18.191 19.000 -0.104 0.000 0.841 117 A HN 0.584 nan 8.150 nan 0.000 0.446 118 Q N -0.960 118.810 119.800 -0.051 0.000 2.133 118 Q HA -0.282 4.058 4.340 -0.000 0.000 0.208 118 Q C 2.335 178.329 176.000 -0.010 0.000 0.991 118 Q CA 2.043 57.838 55.803 -0.014 0.000 0.867 118 Q CB -0.300 28.481 28.738 0.072 0.000 0.911 118 Q HN 0.671 nan 8.270 nan 0.000 0.417 119 R N 0.274 120.758 120.500 -0.026 0.000 2.103 119 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 119 R C 2.161 178.415 176.300 -0.077 0.000 1.132 119 R CA 1.994 58.064 56.100 -0.050 0.000 0.925 119 R CB -0.428 29.847 30.300 -0.043 0.000 0.842 119 R HN 0.146 nan 8.270 nan 0.000 0.430 120 V N 1.320 121.199 119.914 -0.059 0.000 2.392 120 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 120 V C 2.557 178.609 176.094 -0.070 0.000 1.059 120 V CA 1.874 64.139 62.300 -0.060 0.000 1.051 120 V CB -0.948 30.864 31.823 -0.019 0.000 0.658 120 V HN 0.623 nan 8.190 nan 0.000 0.455 121 A N -0.126 122.658 122.820 -0.060 0.000 1.884 121 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 121 A C 2.134 179.671 177.584 -0.079 0.000 1.197 121 A CA 2.396 54.394 52.037 -0.065 0.000 0.637 121 A CB -0.592 18.357 19.000 -0.084 0.000 0.827 121 A HN 0.654 nan 8.150 nan 0.000 0.450 122 E N -0.660 119.490 120.200 -0.084 0.000 2.005 122 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 122 E C 2.299 178.764 176.600 -0.225 0.000 1.010 122 E CA 1.479 57.811 56.400 -0.114 0.000 0.825 122 E CB -0.359 29.280 29.700 -0.102 0.000 0.769 122 E HN 0.708 nan 8.360 nan 0.000 0.456 123 Q N 0.270 119.853 119.800 -0.361 0.000 2.182 123 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 123 Q C 2.305 178.105 176.000 -0.333 0.000 1.000 123 Q CA 1.605 57.003 55.803 -0.676 0.000 0.889 123 Q CB -0.414 28.012 28.738 -0.521 0.000 0.932 123 Q HN 0.407 nan 8.270 nan 0.000 0.415 124 I N 0.686 121.180 120.570 -0.126 0.000 2.142 124 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 124 I C 1.940 178.056 176.117 -0.002 0.000 1.078 124 I CA 1.423 62.721 61.300 -0.003 0.000 1.343 124 I CB -0.312 37.698 38.000 0.017 0.000 1.046 124 I HN 0.255 nan 8.210 nan 0.000 0.405 125 E N 0.465 120.633 120.200 -0.054 0.000 2.409 125 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 125 E C 1.862 178.445 176.600 -0.029 0.000 1.024 125 E CA 0.495 56.860 56.400 -0.058 0.000 0.861 125 E CB -0.078 29.579 29.700 -0.072 0.000 0.788 125 E HN 0.495 nan 8.360 nan 0.000 0.521 126 R N 0.453 120.926 120.500 -0.045 0.000 2.317 126 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 126 R C -0.114 176.361 176.300 0.292 0.000 0.914 126 R CA -0.089 56.038 56.100 0.046 0.000 1.060 126 R CB 0.260 30.408 30.300 -0.253 0.000 1.015 126 R HN -0.098 nan 8.270 nan 0.000 0.498 127 R N -0.517 120.123 120.500 0.233 0.000 3.322 127 R HA -0.141 4.199 4.340 -0.000 0.000 0.266 127 R C -1.151 175.374 176.300 0.374 0.000 1.072 127 R CA 0.389 56.641 56.100 0.254 0.000 0.715 127 R CB -2.504 27.900 30.300 0.173 0.000 1.199 127 R HN 0.023 nan 8.270 nan 0.000 0.421 128 F N 0.062 120.034 119.950 0.036 0.000 2.408 128 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 128 F C 1.354 177.175 175.800 0.034 0.000 1.082 128 F CA -1.615 56.403 58.000 0.030 0.000 1.032 128 F CB 0.655 39.669 39.000 0.023 0.000 1.259 128 F HN 0.165 nan 8.300 nan 0.000 0.503 129 A N 1.587 124.507 122.820 0.166 0.000 2.618 129 A HA 0.298 4.618 4.320 -0.000 0.000 0.293 129 A C 1.065 178.725 177.584 0.126 0.000 1.413 129 A CA -0.204 51.895 52.037 0.103 0.000 1.074 129 A CB -1.017 18.011 19.000 0.047 0.000 1.087 129 A HN 0.678 nan 8.150 nan 0.000 0.553 130 V N 2.926 122.913 119.914 0.121 0.000 2.527 130 V HA -0.307 3.813 4.120 -0.000 0.000 0.255 130 V C 2.552 178.693 176.094 0.079 0.000 1.081 130 V CA 2.543 64.906 62.300 0.105 0.000 1.092 130 V CB -1.094 30.788 31.823 0.097 0.000 0.673 130 V HN 0.926 nan 8.190 nan 0.000 0.470 131 R N 1.238 121.777 120.500 0.066 0.000 2.052 131 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 131 R C 2.623 178.946 176.300 0.038 0.000 1.165 131 R CA 1.863 57.991 56.100 0.046 0.000 0.939 131 R CB -0.639 29.683 30.300 0.037 0.000 0.834 131 R HN 0.617 nan 8.270 nan 0.000 0.435 132 R N 0.156 120.680 120.500 0.041 0.000 2.127 132 R HA -0.038 4.302 4.340 -0.000 0.000 0.238 132 R C 1.837 178.170 176.300 0.055 0.000 1.134 132 R CA 1.596 57.719 56.100 0.037 0.000 0.975 132 R CB -0.766 29.555 30.300 0.035 0.000 0.865 132 R HN 0.241 nan 8.270 nan 0.000 0.447 133 A N 1.201 124.072 122.820 0.085 0.000 2.131 133 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 133 A C 1.974 179.589 177.584 0.052 0.000 1.158 133 A CA 1.046 53.143 52.037 0.099 0.000 0.665 133 A CB -0.216 18.858 19.000 0.123 0.000 0.795 133 A HN 0.355 nan 8.150 nan 0.000 0.460 134 I N -1.343 119.247 120.570 0.033 0.000 2.947 134 I HA -0.009 4.161 4.170 -0.000 0.000 0.263 134 I C 1.908 178.016 176.117 -0.014 0.000 1.130 134 I CA 0.636 61.939 61.300 0.005 0.000 1.448 134 I CB -1.027 36.968 38.000 -0.008 0.000 1.222 134 I HN 0.150 nan 8.210 nan 0.000 0.453 135 K N 1.132 121.524 120.400 -0.014 0.000 2.089 135 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 135 K C 1.994 178.588 176.600 -0.011 0.000 1.048 135 K CA 1.715 57.987 56.287 -0.024 0.000 0.926 135 K CB -0.286 32.207 32.500 -0.012 0.000 0.714 135 K HN 0.478 nan 8.250 nan 0.000 0.448 136 Q N -0.549 119.257 119.800 0.009 0.000 2.123 136 Q HA 0.066 4.406 4.340 -0.000 0.000 0.196 136 Q C 2.017 178.024 176.000 0.013 0.000 0.958 136 Q CA 0.904 56.717 55.803 0.016 0.000 0.841 136 Q CB -0.063 28.697 28.738 0.036 0.000 0.915 136 Q HN 0.334 nan 8.270 nan 0.000 0.455 137 A N 0.072 122.901 122.820 0.014 0.000 2.186 137 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 137 A C 1.939 179.526 177.584 0.005 0.000 1.159 137 A CA 1.158 53.201 52.037 0.009 0.000 0.680 137 A CB -0.174 18.831 19.000 0.009 0.000 0.787 137 A HN 0.217 nan 8.150 nan 0.000 0.467 138 V N -1.534 118.378 119.914 -0.004 0.000 2.806 138 V HA -0.060 4.060 4.120 -0.000 0.000 0.239 138 V C 2.289 178.379 176.094 -0.006 0.000 1.113 138 V CA 1.337 63.632 62.300 -0.009 0.000 1.137 138 V CB -0.210 31.591 31.823 -0.037 0.000 0.865 138 V HN 0.566 nan 8.190 nan 0.000 0.482 139 Q N 0.786 120.581 119.800 -0.009 0.000 2.515 139 Q HA -0.157 4.183 4.340 -0.000 0.000 0.215 139 Q C 1.982 177.983 176.000 0.002 0.000 0.983 139 Q CA 1.532 57.332 55.803 -0.005 0.000 0.905 139 Q CB -0.352 28.384 28.738 -0.005 0.000 0.961 139 Q HN 0.565 nan 8.270 nan 0.000 0.503 140 R N -1.336 119.167 120.500 0.005 0.000 2.033 140 R HA -0.002 4.338 4.340 -0.000 0.000 0.219 140 R C 1.898 178.203 176.300 0.008 0.000 1.223 140 R CA 1.260 57.364 56.100 0.007 0.000 0.971 140 R CB -0.447 29.858 30.300 0.008 0.000 0.855 140 R HN 0.202 nan 8.270 nan 0.000 0.452 141 V N 1.886 121.807 119.914 0.011 0.000 2.439 141 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 141 V C 2.530 178.635 176.094 0.018 0.000 1.074 141 V CA 1.630 63.940 62.300 0.016 0.000 1.076 141 V CB -0.427 31.411 31.823 0.025 0.000 0.664 141 V HN 0.432 nan 8.190 nan 0.000 0.461 142 M N -0.811 118.799 119.600 0.017 0.000 2.193 142 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 142 M C 2.217 178.525 176.300 0.013 0.000 1.071 142 M CA 1.467 56.778 55.300 0.018 0.000 1.140 142 M CB -0.971 31.637 32.600 0.013 0.000 1.369 142 M HN 0.481 nan 8.290 nan 0.000 0.423 143 E N 0.496 120.701 120.200 0.008 0.000 2.153 143 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 143 E C 0.884 177.488 176.600 0.006 0.000 0.988 143 E CA 1.304 57.708 56.400 0.006 0.000 0.811 143 E CB 0.149 29.852 29.700 0.005 0.000 0.746 143 E HN 0.397 nan 8.360 nan 0.000 0.466 144 S N 0.001 115.705 115.700 0.006 0.000 2.596 144 S HA 0.369 4.839 4.470 -0.000 0.000 0.248 144 S C 0.327 174.929 174.600 0.003 0.000 1.162 144 S CA -0.084 58.118 58.200 0.004 0.000 1.185 144 S CB 0.114 63.316 63.200 0.003 0.000 0.833 144 S HN 0.422 nan 8.310 nan 0.000 0.472 145 G N 0.128 108.931 108.800 0.005 0.000 3.295 145 G HA2 0.370 4.330 3.960 -0.000 0.000 0.627 145 G HA3 0.370 4.330 3.960 -0.000 0.000 0.627 145 G C -0.163 174.740 174.900 0.005 0.000 0.847 145 G CA -0.394 44.709 45.100 0.004 0.000 0.907 145 G HN 1.989 nan 8.290 nan 0.000 0.502 146 A N 3.099 125.928 122.820 0.015 0.000 2.573 146 A HA 0.650 4.970 4.320 -0.000 0.000 0.312 146 A C 0.453 178.078 177.584 0.067 0.000 1.041 146 A CA 0.077 52.128 52.037 0.024 0.000 0.880 146 A CB 0.705 19.729 19.000 0.040 0.000 1.249 146 A HN 0.754 nan 8.150 nan 0.000 0.385 147 K N 0.765 121.210 120.400 0.075 0.000 2.589 147 K HA 0.242 4.562 4.320 -0.000 0.000 0.192 147 K C 0.700 177.551 176.600 0.419 0.000 1.029 147 K CA 1.146 57.573 56.287 0.233 0.000 1.031 147 K CB -0.035 32.594 32.500 0.216 0.000 0.821 147 K HN 1.548 nan 8.250 nan 0.000 0.502 148 G N -0.439 108.536 108.800 0.291 0.000 2.387 148 G HA2 0.477 4.437 3.960 -0.000 0.000 0.309 148 G HA3 0.477 4.437 3.960 -0.000 0.000 0.309 148 G C -1.679 173.334 174.900 0.189 0.000 1.641 148 G CA -0.298 44.950 45.100 0.247 0.000 0.904 148 G HN 0.167 nan 8.290 nan 0.000 0.661 149 A N 1.334 124.222 122.820 0.113 0.000 2.485 149 A HA 1.034 5.354 4.320 -0.000 0.000 0.292 149 A C -0.385 177.238 177.584 0.065 0.000 1.147 149 A CA -0.777 51.316 52.037 0.095 0.000 0.750 149 A CB 2.372 21.399 19.000 0.046 0.000 1.331 149 A HN 1.414 nan 8.150 nan 0.000 0.419 150 K N 0.404 120.856 120.400 0.086 0.000 2.554 150 K HA 0.421 4.741 4.320 -0.000 0.000 0.292 150 K C -2.313 174.376 176.600 0.149 0.000 1.117 150 K CA -0.295 56.020 56.287 0.046 0.000 1.080 150 K CB 1.145 33.664 32.500 0.032 0.000 1.401 150 K HN 0.637 nan 8.250 nan 0.000 0.437 151 V N 5.457 125.398 119.914 0.044 0.000 2.588 151 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 151 V C -0.293 175.873 176.094 0.120 0.000 1.042 151 V CA -0.743 61.619 62.300 0.104 0.000 0.877 151 V CB 1.679 33.531 31.823 0.047 0.000 0.996 151 V HN 0.618 nan 8.190 nan 0.000 0.425 152 I N 4.555 125.255 120.570 0.216 0.000 2.436 152 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 152 I C -0.611 175.624 176.117 0.198 0.000 1.010 152 I CA -0.829 60.623 61.300 0.253 0.000 1.098 152 I CB 2.163 40.361 38.000 0.329 0.000 1.266 152 I HN 0.328 nan 8.210 nan 0.000 0.434 153 V N 4.387 124.404 119.914 0.170 0.000 2.630 153 V HA 0.497 4.616 4.120 -0.000 0.000 0.305 153 V C 0.451 176.625 176.094 0.135 0.000 1.046 153 V CA -0.523 61.863 62.300 0.143 0.000 0.934 153 V CB 1.675 33.569 31.823 0.117 0.000 1.003 153 V HN 0.917 nan 8.190 nan 0.000 0.451 154 S N 2.681 118.456 115.700 0.126 0.000 2.414 154 S HA 0.623 5.093 4.470 -0.000 0.000 0.267 154 S C 0.659 175.311 174.600 0.087 0.000 1.165 154 S CA 0.023 58.284 58.200 0.102 0.000 1.028 154 S CB 0.341 63.604 63.200 0.104 0.000 1.154 154 S HN 1.188 nan 8.310 nan 0.000 0.472 155 G N -1.422 107.421 108.800 0.072 0.000 2.651 155 G HA2 0.428 4.388 3.960 -0.000 0.000 0.260 155 G HA3 0.428 4.388 3.960 -0.000 0.000 0.260 155 G C 0.138 175.076 174.900 0.064 0.000 1.216 155 G CA -0.588 44.545 45.100 0.054 0.000 0.913 155 G HN 0.712 nan 8.290 nan 0.000 0.535 156 R N -1.743 118.766 120.500 0.015 0.000 3.728 156 R HA -0.166 4.174 4.340 -0.000 0.000 0.478 156 R C 0.651 176.903 176.300 -0.080 0.000 0.932 156 R CA 0.670 56.737 56.100 -0.055 0.000 1.317 156 R CB -2.190 28.155 30.300 0.075 0.000 1.987 156 R HN 0.620 nan 8.270 nan 0.000 0.509 157 I N 1.950 122.524 120.570 0.006 0.000 3.492 157 I HA -0.255 3.915 4.170 -0.000 0.000 0.310 157 I C 1.684 177.795 176.117 -0.010 0.000 1.254 157 I CA 1.959 63.279 61.300 0.034 0.000 1.378 157 I CB -0.654 37.370 38.000 0.039 0.000 1.457 157 I HN 0.627 nan 8.210 nan 0.000 0.524 158 G N 4.259 113.082 108.800 0.039 0.000 2.284 158 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.247 158 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.247 158 G C 0.977 175.784 174.900 -0.154 0.000 1.012 158 G CA -0.046 45.068 45.100 0.023 0.000 0.618 158 G HN 1.648 nan 8.290 nan 0.000 0.521 159 G N -0.880 107.590 108.800 -0.550 0.000 2.192 159 G HA2 0.327 4.287 3.960 -0.000 0.000 0.193 159 G HA3 0.327 4.287 3.960 -0.000 0.000 0.193 159 G C 0.744 175.356 174.900 -0.480 0.000 0.999 159 G CA 1.036 45.510 45.100 -1.044 0.000 0.659 159 G HN 2.268 nan 8.290 nan 0.000 0.503 160 A N 0.483 123.140 122.820 -0.271 0.000 2.511 160 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 160 A C 1.246 178.744 177.584 -0.143 0.000 1.069 160 A CA 1.374 53.321 52.037 -0.150 0.000 0.763 160 A CB 0.256 19.202 19.000 -0.090 0.000 1.001 160 A HN 0.640 nan 8.150 nan 0.000 0.498 161 E N 0.953 121.096 120.200 -0.095 0.000 2.055 161 E HA -0.257 4.093 4.350 -0.000 0.000 0.209 161 E C 0.805 177.372 176.600 -0.054 0.000 1.036 161 E CA 1.849 58.209 56.400 -0.067 0.000 0.849 161 E CB -0.035 29.642 29.700 -0.039 0.000 0.767 161 E HN 0.754 nan 8.360 nan 0.000 0.461 162 Q N 0.479 120.254 119.800 -0.042 0.000 2.296 162 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 162 Q C -1.374 174.607 176.000 -0.031 0.000 0.981 162 Q CA 0.218 56.004 55.803 -0.029 0.000 0.905 162 Q CB 1.241 29.966 28.738 -0.021 0.000 1.186 162 Q HN 0.307 nan 8.270 nan 0.000 0.399 163 A N 5.502 128.310 122.820 -0.020 0.000 2.450 163 A HA 0.519 4.839 4.320 -0.000 0.000 0.255 163 A C -0.367 177.216 177.584 -0.000 0.000 1.096 163 A CA -0.140 51.891 52.037 -0.010 0.000 0.778 163 A CB 0.317 19.320 19.000 0.006 0.000 1.031 163 A HN 0.838 nan 8.150 nan 0.000 0.494 164 R N 0.621 121.126 120.500 0.008 0.000 2.888 164 R HA 0.613 4.953 4.340 -0.000 0.000 0.266 164 R C -1.027 175.296 176.300 0.039 0.000 1.020 164 R CA -0.680 55.431 56.100 0.018 0.000 0.963 164 R CB 2.091 32.401 30.300 0.017 0.000 1.197 164 R HN 0.598 nan 8.270 nan 0.000 0.481 165 T N 1.556 116.137 114.554 0.046 0.000 2.770 165 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 165 T C -0.933 173.833 174.700 0.110 0.000 0.997 165 T CA -0.329 61.814 62.100 0.073 0.000 0.949 165 T CB 0.836 69.736 68.868 0.054 0.000 0.941 165 T HN 0.315 nan 8.240 nan 0.000 0.457 166 E N 3.347 123.624 120.200 0.128 0.000 2.130 166 E HA 0.358 4.708 4.350 -0.000 0.000 0.284 166 E C -0.903 175.831 176.600 0.224 0.000 1.018 166 E CA -0.545 55.946 56.400 0.153 0.000 0.817 166 E CB 0.435 30.201 29.700 0.109 0.000 1.078 166 E HN 0.573 nan 8.360 nan 0.000 0.396 167 W N 4.411 125.726 121.300 0.025 0.000 2.639 167 W HA 0.732 5.392 4.660 -0.000 0.000 0.465 167 W C -0.956 175.576 176.519 0.021 0.000 1.742 167 W CA 0.133 57.490 57.345 0.020 0.000 1.798 167 W CB 0.737 30.199 29.460 0.002 0.000 1.950 167 W HN 0.628 nan 8.180 nan 0.000 0.713 168 A N 1.075 123.305 122.820 -0.984 0.000 1.953 168 A HA 0.500 4.820 4.320 -0.000 0.000 0.540 168 A C -1.209 175.889 177.584 -0.810 0.000 0.208 168 A CA -0.309 51.195 52.037 -0.888 0.000 0.271 168 A CB -1.360 17.436 19.000 -0.339 0.000 3.067 168 A HN 2.017 nan 8.150 nan 0.000 0.469 169 A N 1.481 123.840 122.820 -0.768 0.000 2.581 169 A HA 0.992 5.311 4.320 -0.000 0.000 0.290 169 A C -0.706 176.721 177.584 -0.263 0.000 1.119 169 A CA 0.342 52.130 52.037 -0.415 0.000 0.670 169 A CB 1.402 20.184 19.000 -0.363 0.000 1.280 169 A HN 2.045 nan 8.150 nan 0.000 0.425 170 Q N -0.884 118.837 119.800 -0.131 0.000 2.534 170 Q HA 0.533 4.873 4.340 -0.000 0.000 0.290 170 Q C 0.231 176.221 176.000 -0.017 0.000 0.991 170 Q CA 0.282 56.042 55.803 -0.071 0.000 0.783 170 Q CB 1.924 30.628 28.738 -0.056 0.000 1.470 170 Q HN 2.777 nan 8.270 nan 0.000 0.406 171 G N 1.512 110.314 108.800 0.003 0.000 2.498 171 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 171 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 171 G C -1.074 173.842 174.900 0.026 0.000 1.170 171 G CA -0.089 45.035 45.100 0.039 0.000 0.944 171 G HN 0.603 nan 8.290 nan 0.000 0.567 172 R N -0.870 119.655 120.500 0.041 0.000 2.574 172 R HA 0.581 4.921 4.340 -0.000 0.000 0.288 172 R C -1.351 174.824 176.300 -0.208 0.000 1.004 172 R CA -0.671 55.386 56.100 -0.071 0.000 0.895 172 R CB 2.610 32.863 30.300 -0.079 0.000 1.191 172 R HN 0.603 nan 8.270 nan 0.000 0.444 173 V N 3.718 123.498 119.914 -0.224 0.000 2.454 173 V HA 0.248 4.368 4.120 -0.000 0.000 0.267 173 V C -2.162 173.793 176.094 -0.231 0.000 0.993 173 V CA -1.157 61.003 62.300 -0.234 0.000 0.836 173 V CB 1.503 33.280 31.823 -0.075 0.000 1.055 173 V HN 0.716 nan 8.190 nan 0.000 0.452 174 P HA 0.348 nan 4.420 nan 0.000 0.227 174 P C 0.276 177.560 177.300 -0.027 0.000 1.815 174 P CA -0.365 62.627 63.100 -0.180 0.000 1.134 174 P CB 1.397 32.967 31.700 -0.217 0.000 1.795 175 L N 0.990 122.229 121.223 0.027 0.000 2.633 175 L HA -0.021 4.319 4.340 -0.000 0.000 0.235 175 L C 1.888 178.958 176.870 0.333 0.000 1.163 175 L CA 1.331 56.278 54.840 0.178 0.000 0.859 175 L CB -1.437 40.713 42.059 0.153 0.000 0.973 175 L HN 0.499 nan 8.230 nan 0.000 0.451 176 H N -1.871 117.250 119.070 0.085 0.000 2.586 176 H HA 0.220 4.775 4.556 -0.000 0.000 0.273 176 H C -0.009 175.419 175.328 0.167 0.000 0.997 176 H CA -0.156 55.968 56.048 0.128 0.000 1.177 176 H CB 0.591 30.380 29.762 0.044 0.000 1.471 176 H HN 0.188 nan 8.280 nan 0.000 0.538 177 T N 2.575 117.271 114.554 0.237 0.000 2.770 177 T HA 0.084 4.434 4.350 -0.000 0.000 0.297 177 T C 1.272 176.049 174.700 0.127 0.000 0.997 177 T CA -0.535 61.654 62.100 0.149 0.000 0.949 177 T CB 1.789 70.718 68.868 0.102 0.000 0.941 177 T HN 0.046 nan 8.240 nan 0.000 0.457 178 L N 2.914 124.158 121.223 0.035 0.000 1.933 178 L HA -0.097 4.243 4.340 -0.000 0.000 0.220 178 L C 2.080 178.946 176.870 -0.006 0.000 1.078 178 L CA 1.824 56.612 54.840 -0.088 0.000 0.773 178 L CB -1.027 40.914 42.059 -0.196 0.000 0.890 178 L HN 0.770 nan 8.230 nan 0.000 0.434 179 R N 0.785 121.292 120.500 0.011 0.000 3.853 179 R HA 0.155 4.495 4.340 -0.000 0.000 0.169 179 R C 0.481 176.852 176.300 0.119 0.000 1.823 179 R CA 0.761 56.886 56.100 0.041 0.000 1.283 179 R CB -0.629 29.692 30.300 0.035 0.000 1.323 179 R HN 0.313 nan 8.270 nan 0.000 0.741 180 A N 2.044 124.963 122.820 0.164 0.000 2.664 180 A HA 0.063 4.383 4.320 -0.000 0.000 0.222 180 A C 0.278 178.036 177.584 0.291 0.000 1.320 180 A CA -0.159 52.100 52.037 0.370 0.000 1.029 180 A CB 0.130 19.417 19.000 0.478 0.000 1.318 180 A HN 0.676 nan 8.150 nan 0.000 0.589 181 N N 0.673 119.454 118.700 0.136 0.000 2.705 181 N HA -0.179 4.561 4.740 -0.000 0.000 0.302 181 N C -0.644 174.948 175.510 0.136 0.000 1.168 181 N CA 0.799 53.895 53.050 0.078 0.000 0.760 181 N CB -1.078 37.408 38.487 -0.001 0.000 0.986 181 N HN 0.523 nan 8.380 nan 0.000 0.568 182 I N 0.972 121.663 120.570 0.203 0.000 2.460 182 I HA 0.227 4.397 4.170 -0.000 0.000 0.298 182 I C 0.184 176.398 176.117 0.161 0.000 0.989 182 I CA -0.959 60.498 61.300 0.262 0.000 1.173 182 I CB 1.473 39.686 38.000 0.355 0.000 1.338 182 I HN 0.349 nan 8.210 nan 0.000 0.456 183 D N 4.945 125.428 120.400 0.138 0.000 2.317 183 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 183 D C -1.198 175.145 176.300 0.071 0.000 1.112 183 D CA -0.085 53.964 54.000 0.082 0.000 0.840 183 D CB 0.642 41.468 40.800 0.043 0.000 1.078 183 D HN 0.254 nan 8.370 nan 0.000 0.486 184 Y N 2.732 122.984 120.300 -0.080 0.000 2.341 184 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 184 Y C 0.028 175.901 175.900 -0.045 0.000 0.997 184 Y CA -0.619 57.379 58.100 -0.170 0.000 1.149 184 Y CB 1.382 39.758 38.460 -0.140 0.000 1.171 184 Y HN 0.372 nan 8.280 nan 0.000 0.494 185 G N 6.384 114.815 108.800 -0.616 0.000 2.557 185 G HA2 0.471 4.430 3.960 -0.000 0.000 0.310 185 G HA3 0.471 4.430 3.960 -0.000 0.000 0.310 185 G C -2.310 172.329 174.900 -0.435 0.000 1.328 185 G CA -0.494 44.378 45.100 -0.379 0.000 0.945 185 G HN 0.533 nan 8.290 nan 0.000 0.494 186 F N 2.486 122.201 119.950 -0.391 0.000 2.540 186 F HA 0.847 5.374 4.527 -0.000 0.000 0.317 186 F C -0.447 175.293 175.800 -0.100 0.000 1.104 186 F CA -1.259 56.591 58.000 -0.250 0.000 0.913 186 F CB 2.326 41.234 39.000 -0.153 0.000 1.170 186 F HN 0.809 nan 8.300 nan 0.000 0.450 187 A N 5.816 127.963 122.820 -1.122 0.000 2.577 187 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 187 A C -2.122 174.998 177.584 -0.773 0.000 1.060 187 A CA -0.729 50.741 52.037 -0.945 0.000 0.697 187 A CB 1.144 19.901 19.000 -0.405 0.000 1.281 187 A HN 0.684 nan 8.150 nan 0.000 0.402 188 L N 0.727 121.598 121.223 -0.586 0.000 2.466 188 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 188 L C 0.825 177.597 176.870 -0.163 0.000 1.189 188 L CA 0.485 55.170 54.840 -0.258 0.000 0.813 188 L CB 1.274 43.240 42.059 -0.155 0.000 1.118 188 L HN 1.203 nan 8.230 nan 0.000 0.471 189 A N 2.601 125.373 122.820 -0.080 0.000 3.156 189 A HA 0.342 4.662 4.320 -0.000 0.000 0.311 189 A C -0.020 177.532 177.584 -0.054 0.000 1.129 189 A CA -0.752 51.244 52.037 -0.068 0.000 0.809 189 A CB 0.237 19.213 19.000 -0.041 0.000 1.257 189 A HN 0.714 nan 8.150 nan 0.000 0.491 190 R N 0.776 121.233 120.500 -0.072 0.000 2.491 190 R HA 0.554 4.894 4.340 -0.000 0.000 0.283 190 R C -0.064 176.158 176.300 -0.129 0.000 1.072 190 R CA 0.654 56.708 56.100 -0.076 0.000 1.048 190 R CB 0.333 30.594 30.300 -0.065 0.000 0.983 190 R HN 0.488 nan 8.270 nan 0.000 0.450 191 T N -1.372 113.058 114.554 -0.206 0.000 2.807 191 T HA 0.229 4.579 4.350 -0.000 0.000 0.277 191 T C 1.072 175.564 174.700 -0.346 0.000 1.006 191 T CA -0.632 61.248 62.100 -0.367 0.000 1.006 191 T CB 1.439 69.847 68.868 -0.766 0.000 1.274 191 T HN 0.474 nan 8.240 nan 0.000 0.569 192 T N 0.417 114.735 114.554 -0.394 0.000 2.867 192 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 192 T C 1.473 176.110 174.700 -0.106 0.000 1.057 192 T CA 1.859 63.842 62.100 -0.195 0.000 1.136 192 T CB -0.596 68.205 68.868 -0.113 0.000 0.874 192 T HN 0.794 nan 8.240 nan 0.000 0.466 193 Y N 0.759 121.068 120.300 0.015 0.000 2.497 193 Y HA 0.619 5.169 4.550 -0.000 0.000 0.265 193 Y C 0.981 176.891 175.900 0.016 0.000 1.111 193 Y CA -0.681 57.428 58.100 0.015 0.000 1.288 193 Y CB -0.237 38.233 38.460 0.018 0.000 1.082 193 Y HN 0.232 nan 8.280 nan 0.000 0.536 194 G N -0.261 108.632 108.800 0.155 0.000 2.336 194 G HA2 0.378 4.338 3.960 -0.000 0.000 0.286 194 G HA3 0.378 4.338 3.960 -0.000 0.000 0.286 194 G C -1.992 172.957 174.900 0.082 0.000 1.269 194 G CA -0.408 44.791 45.100 0.165 0.000 0.873 194 G HN 0.047 nan 8.290 nan 0.000 0.494 195 V N 0.993 120.969 119.914 0.103 0.000 2.713 195 V HA 0.746 4.865 4.120 -0.000 0.000 0.307 195 V C -0.045 176.119 176.094 0.116 0.000 1.052 195 V CA -0.657 61.689 62.300 0.077 0.000 0.967 195 V CB 1.514 33.377 31.823 0.067 0.000 1.019 195 V HN 0.629 nan 8.190 nan 0.000 0.459 196 L N 1.874 123.157 121.223 0.100 0.000 2.256 196 L HA 0.834 5.174 4.340 -0.000 0.000 0.261 196 L C 0.273 177.228 176.870 0.142 0.000 1.022 196 L CA -0.270 54.643 54.840 0.122 0.000 0.828 196 L CB 2.072 44.198 42.059 0.112 0.000 1.374 196 L HN 0.784 nan 8.230 nan 0.000 0.436 197 G N -0.047 108.855 108.800 0.170 0.000 2.590 197 G HA2 0.589 4.549 3.960 -0.000 0.000 0.310 197 G HA3 0.589 4.549 3.960 -0.000 0.000 0.310 197 G C -1.552 173.496 174.900 0.246 0.000 1.347 197 G CA -0.230 45.036 45.100 0.278 0.000 0.963 197 G HN 0.204 nan 8.290 nan 0.000 0.494 198 V N 2.454 122.550 119.914 0.302 0.000 2.349 198 V HA 0.448 4.567 4.120 -0.000 0.000 0.284 198 V C -0.206 176.043 176.094 0.257 0.000 1.014 198 V CA -0.830 61.579 62.300 0.181 0.000 0.826 198 V CB 1.128 32.963 31.823 0.020 0.000 1.009 198 V HN 0.657 nan 8.190 nan 0.000 0.431 199 K N 3.478 123.996 120.400 0.197 0.000 2.323 199 K HA 0.852 5.172 4.320 -0.000 0.000 0.259 199 K C -0.512 176.141 176.600 0.088 0.000 0.947 199 K CA -0.409 55.941 56.287 0.105 0.000 0.819 199 K CB 2.578 35.241 32.500 0.272 0.000 1.109 199 K HN 0.751 nan 8.250 nan 0.000 0.429 200 A N 3.135 125.880 122.820 -0.126 0.000 2.355 200 A HA 0.640 4.960 4.320 -0.000 0.000 0.317 200 A C -1.679 175.865 177.584 -0.067 0.000 1.094 200 A CA -0.616 51.424 52.037 0.005 0.000 0.764 200 A CB 0.608 19.587 19.000 -0.034 0.000 1.230 200 A HN 0.628 nan 8.150 nan 0.000 0.448 201 Y N 2.358 122.709 120.300 0.084 0.000 2.331 201 Y HA 0.530 5.080 4.550 -0.000 0.000 0.334 201 Y C -0.134 175.841 175.900 0.124 0.000 0.960 201 Y CA -0.914 57.274 58.100 0.147 0.000 1.130 201 Y CB 1.687 40.252 38.460 0.176 0.000 1.164 201 Y HN 0.425 nan 8.280 nan 0.000 0.458 202 I N 4.774 125.489 120.570 0.241 0.000 2.418 202 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 202 I C -0.883 175.394 176.117 0.267 0.000 1.008 202 I CA -0.916 60.503 61.300 0.197 0.000 1.104 202 I CB 1.241 39.302 38.000 0.103 0.000 1.264 202 I HN 0.424 nan 8.210 nan 0.000 0.438 203 F N 7.443 127.450 119.950 0.096 0.000 2.405 203 F HA 0.508 5.035 4.527 -0.000 0.000 0.355 203 F C -0.176 175.656 175.800 0.053 0.000 1.121 203 F CA -0.242 57.807 58.000 0.083 0.000 1.112 203 F CB 0.812 39.859 39.000 0.079 0.000 1.126 203 F HN 0.361 nan 8.300 nan 0.000 0.481 204 L N 3.926 124.890 121.223 -0.431 0.000 3.361 204 L HA 0.517 4.857 4.340 -0.000 0.000 0.187 204 L C 1.536 178.058 176.870 -0.579 0.000 1.335 204 L CA -0.074 54.513 54.840 -0.422 0.000 1.736 204 L CB -1.046 40.909 42.059 -0.173 0.000 1.878 204 L HN 0.624 nan 8.230 nan 0.000 0.899 205 G N -0.825 107.770 108.800 -0.342 0.000 2.479 205 G HA2 0.357 4.317 3.960 -0.000 0.000 0.275 205 G HA3 0.357 4.317 3.960 -0.000 0.000 0.275 205 G C -0.511 174.254 174.900 -0.225 0.000 1.421 205 G CA 0.159 45.113 45.100 -0.243 0.000 1.059 205 G HN 0.460 nan 8.290 nan 0.000 0.535 206 E N -3.641 116.509 120.200 -0.083 0.000 1.659 206 E HA 0.175 4.525 4.350 -0.000 0.000 0.189 206 E C -0.075 176.533 176.600 0.014 0.000 1.829 206 E CA -0.641 55.762 56.400 0.004 0.000 1.111 206 E CB 0.477 30.194 29.700 0.028 0.000 1.579 206 E HN 0.318 nan 8.360 nan 0.000 0.656 207 V N 0.065 119.997 119.914 0.030 0.000 5.331 207 V HA -0.167 3.953 4.120 -0.000 0.000 0.159 207 V C 0.459 176.559 176.094 0.010 0.000 0.735 207 V CA 2.084 64.397 62.300 0.022 0.000 0.590 207 V CB -2.986 28.848 31.823 0.018 0.000 0.222 207 V HN 0.516 nan 8.190 nan 0.000 0.363 208 I N 0.000 120.575 120.570 0.009 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494