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 3ofy_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.613 175.510 0.172 0.000 1.280 3 N CA 0.000 53.091 53.050 0.068 0.000 0.885 3 N CB 0.000 38.493 38.487 0.011 0.000 1.341 4 Q N 2.432 122.332 119.800 0.167 0.000 2.392 4 Q HA 0.147 4.487 4.340 -0.000 0.000 0.262 4 Q C -0.785 175.490 176.000 0.458 0.000 1.003 4 Q CA 0.110 56.106 55.803 0.322 0.000 0.888 4 Q CB 0.878 29.725 28.738 0.182 0.000 1.260 4 Q HN 0.449 nan 8.270 nan 0.000 0.435 5 Y N 0.760 121.176 120.300 0.193 0.000 2.301 5 Y HA 0.300 4.850 4.550 -0.000 0.000 0.325 5 Y C -0.536 175.494 175.900 0.217 0.000 1.203 5 Y CA -0.891 57.314 58.100 0.176 0.000 1.255 5 Y CB 0.854 39.390 38.460 0.127 0.000 1.232 5 Y HN 0.624 nan 8.280 nan 0.000 0.501 6 Y N 0.732 121.099 120.300 0.111 0.000 2.442 6 Y HA 0.691 5.241 4.550 -0.000 0.000 0.344 6 Y C -0.416 175.423 175.900 -0.101 0.000 0.976 6 Y CA -0.840 57.191 58.100 -0.115 0.000 1.040 6 Y CB 1.974 40.339 38.460 -0.159 0.000 1.228 6 Y HN 0.681 nan 8.280 nan 0.000 0.451 7 G N 2.025 110.273 108.800 -0.920 0.000 2.620 7 G HA2 0.455 4.415 3.960 -0.000 0.000 0.301 7 G HA3 0.455 4.415 3.960 -0.000 0.000 0.301 7 G C -1.610 172.637 174.900 -1.089 0.000 1.347 7 G CA -0.923 43.695 45.100 -0.803 0.000 0.971 7 G HN 0.492 nan 8.290 nan 0.000 0.488 8 T N 1.147 115.294 114.554 -0.677 0.000 2.762 8 T HA 0.550 4.900 4.350 -0.000 0.000 0.303 8 T C 0.721 175.334 174.700 -0.144 0.000 0.977 8 T CA -0.069 61.801 62.100 -0.383 0.000 0.961 8 T CB 1.081 69.853 68.868 -0.161 0.000 0.944 8 T HN 0.755 nan 8.240 nan 0.000 0.481 9 G N 2.820 111.575 108.800 -0.074 0.000 2.395 9 G HA2 0.663 4.623 3.960 -0.000 0.000 0.283 9 G HA3 0.663 4.623 3.960 -0.000 0.000 0.283 9 G C -0.415 174.582 174.900 0.163 0.000 1.178 9 G CA -0.537 44.621 45.100 0.097 0.000 0.837 9 G HN 0.631 nan 8.290 nan 0.000 0.518 10 R N 0.025 120.662 120.500 0.228 0.000 2.664 10 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 10 R C -1.321 174.919 176.300 -0.100 0.000 1.046 10 R CA -0.943 55.181 56.100 0.040 0.000 0.885 10 R CB 1.790 32.108 30.300 0.030 0.000 1.254 10 R HN 0.786 nan 8.270 nan 0.000 0.465 11 R N 2.464 122.923 120.500 -0.070 0.000 5.208 11 R HA 0.106 4.446 4.340 -0.000 0.000 0.288 11 R C -1.890 174.383 176.300 -0.045 0.000 0.911 11 R CA -0.019 56.028 56.100 -0.089 0.000 1.439 11 R CB -0.089 30.151 30.300 -0.099 0.000 1.266 11 R HN 0.678 nan 8.270 nan 0.000 0.620 12 K N 3.886 124.262 120.400 -0.040 0.000 3.203 12 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 12 K C -0.546 176.049 176.600 -0.009 0.000 1.132 12 K CA 1.233 57.506 56.287 -0.023 0.000 0.794 12 K CB -1.605 30.882 32.500 -0.022 0.000 1.270 12 K HN 1.633 nan 8.250 nan 0.000 0.491 13 S N -1.349 114.347 115.700 -0.006 0.000 3.586 13 S HA -0.160 4.310 4.470 -0.000 0.000 0.309 13 S C -0.381 174.230 174.600 0.018 0.000 1.195 13 S CA 1.186 59.390 58.200 0.007 0.000 0.895 13 S CB -0.938 62.268 63.200 0.010 0.000 0.983 13 S HN 0.578 nan 8.310 nan 0.000 0.563 14 S N 0.871 116.580 115.700 0.016 0.000 2.593 14 S HA 0.858 5.328 4.470 -0.000 0.000 0.297 14 S C 0.050 174.677 174.600 0.045 0.000 1.112 14 S CA -0.030 58.189 58.200 0.032 0.000 1.043 14 S CB 1.840 65.054 63.200 0.023 0.000 1.054 14 S HN 0.983 nan 8.310 nan 0.000 0.516 15 A N 1.220 124.079 122.820 0.066 0.000 2.340 15 A HA 0.886 5.206 4.320 -0.000 0.000 0.331 15 A C -0.613 177.028 177.584 0.097 0.000 1.140 15 A CA -0.829 51.257 52.037 0.081 0.000 0.801 15 A CB 1.151 20.204 19.000 0.089 0.000 1.234 15 A HN 1.113 nan 8.150 nan 0.000 0.469 16 A N 2.383 125.264 122.820 0.101 0.000 2.679 16 A HA 0.550 4.870 4.320 -0.000 0.000 0.288 16 A C -0.379 177.275 177.584 0.117 0.000 1.160 16 A CA -0.564 51.534 52.037 0.101 0.000 0.763 16 A CB 0.542 19.579 19.000 0.063 0.000 1.270 16 A HN 0.735 nan 8.150 nan 0.000 0.417 17 R N 1.471 122.086 120.500 0.193 0.000 2.242 17 R HA 0.392 4.732 4.340 -0.000 0.000 0.334 17 R C -0.911 175.460 176.300 0.119 0.000 1.071 17 R CA -0.072 56.190 56.100 0.269 0.000 0.922 17 R CB 1.012 31.459 30.300 0.246 0.000 1.023 17 R HN 0.375 nan 8.270 nan 0.000 0.458 18 V N 6.037 125.930 119.914 -0.035 0.000 2.326 18 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 18 V C -0.631 175.373 176.094 -0.151 0.000 1.015 18 V CA -0.610 61.656 62.300 -0.057 0.000 0.823 18 V CB 0.640 32.411 31.823 -0.085 0.000 1.009 18 V HN 0.504 nan 8.190 nan 0.000 0.436 19 F N 5.327 125.434 119.950 0.262 0.000 2.443 19 F HA 0.764 5.291 4.527 -0.000 0.000 0.335 19 F C -0.127 175.765 175.800 0.154 0.000 1.104 19 F CA -0.856 57.235 58.000 0.152 0.000 1.013 19 F CB 1.802 40.710 39.000 -0.153 0.000 1.136 19 F HN 0.255 nan 8.300 nan 0.000 0.470 20 I N 2.912 123.654 120.570 0.287 0.000 2.722 20 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 20 I C -1.245 174.914 176.117 0.071 0.000 1.161 20 I CA -0.840 60.548 61.300 0.147 0.000 1.032 20 I CB 2.078 40.103 38.000 0.042 0.000 1.244 20 I HN 0.552 nan 8.210 nan 0.000 0.421 21 K N 6.500 126.924 120.400 0.041 0.000 2.536 21 K HA 0.565 4.885 4.320 -0.000 0.000 0.269 21 K C -2.772 173.820 176.600 -0.013 0.000 0.965 21 K CA -1.682 54.614 56.287 0.015 0.000 0.860 21 K CB 1.940 34.490 32.500 0.084 0.000 1.423 21 K HN 0.231 nan 8.250 nan 0.000 0.438 22 P HA 0.118 nan 4.420 nan 0.000 0.270 22 P C -0.420 176.884 177.300 0.007 0.000 1.242 22 P CA 0.365 63.455 63.100 -0.018 0.000 0.768 22 P CB 0.940 32.644 31.700 0.007 0.000 0.820 23 G N 3.601 112.401 108.800 0.000 0.000 2.441 23 G HA2 0.074 4.034 3.960 -0.000 0.000 0.225 23 G HA3 0.074 4.034 3.960 -0.000 0.000 0.225 23 G C -1.125 173.779 174.900 0.008 0.000 1.200 23 G CA -0.724 44.383 45.100 0.011 0.000 0.947 23 G HN 0.622 nan 8.290 nan 0.000 0.484 24 N N 0.768 119.477 118.700 0.015 0.000 2.483 24 N HA 0.389 5.129 4.740 -0.000 0.000 0.264 24 N C 0.565 176.083 175.510 0.013 0.000 1.197 24 N CA 0.409 53.465 53.050 0.012 0.000 0.927 24 N CB 1.326 39.822 38.487 0.014 0.000 1.065 24 N HN 1.022 nan 8.380 nan 0.000 0.461 25 G N 2.139 110.942 108.800 0.006 0.000 3.939 25 G HA2 0.147 4.107 3.960 -0.000 0.000 0.268 25 G HA3 0.147 4.107 3.960 -0.000 0.000 0.268 25 G C -0.063 174.843 174.900 0.009 0.000 1.172 25 G CA -0.720 44.383 45.100 0.005 0.000 1.614 25 G HN 0.738 nan 8.290 nan 0.000 0.639 26 K N 0.406 120.815 120.400 0.014 0.000 2.203 26 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 26 K C -0.730 175.882 176.600 0.020 0.000 0.944 26 K CA -1.207 55.089 56.287 0.015 0.000 0.829 26 K CB 2.203 34.709 32.500 0.010 0.000 1.125 26 K HN -0.155 nan 8.250 nan 0.000 0.430 27 I N 2.515 123.100 120.570 0.025 0.000 2.496 27 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 27 I C -0.194 175.934 176.117 0.018 0.000 1.080 27 I CA -0.436 60.886 61.300 0.037 0.000 1.404 27 I CB 1.267 39.304 38.000 0.062 0.000 1.403 27 I HN 0.435 nan 8.210 nan 0.000 0.539 28 V N 8.688 128.598 119.914 -0.007 0.000 2.320 28 V HA 0.292 4.412 4.120 -0.000 0.000 0.257 28 V C 0.161 176.208 176.094 -0.078 0.000 0.996 28 V CA -0.434 61.817 62.300 -0.082 0.000 0.928 28 V CB 1.135 32.838 31.823 -0.201 0.000 1.169 28 V HN 0.533 nan 8.190 nan 0.000 0.475 29 I N 3.155 123.750 120.570 0.041 0.000 2.291 29 I HA 0.390 4.559 4.170 -0.000 0.000 0.292 29 I C 0.168 176.329 176.117 0.074 0.000 1.064 29 I CA 0.178 61.551 61.300 0.121 0.000 1.269 29 I CB 0.072 38.239 38.000 0.278 0.000 1.418 29 I HN 0.662 nan 8.210 nan 0.000 0.485 30 N N 6.251 124.966 118.700 0.025 0.000 2.726 30 N HA -0.277 4.463 4.740 -0.000 0.000 0.253 30 N C 0.754 176.200 175.510 -0.105 0.000 1.059 30 N CA 1.362 54.401 53.050 -0.019 0.000 0.701 30 N CB -1.000 37.487 38.487 0.000 0.000 0.899 30 N HN 1.024 nan 8.380 nan 0.000 0.548 31 Q N -3.176 116.547 119.800 -0.127 0.000 2.264 31 Q HA -0.348 3.992 4.340 -0.000 0.000 0.207 31 Q C -0.735 175.183 176.000 -0.136 0.000 0.702 31 Q CA 1.841 57.562 55.803 -0.135 0.000 1.411 31 Q CB -0.563 28.108 28.738 -0.110 0.000 1.717 31 Q HN 0.537 nan 8.270 nan 0.000 0.683 32 R N 1.558 121.972 120.500 -0.144 0.000 2.536 32 R HA 0.570 4.910 4.340 -0.000 0.000 0.279 32 R C 0.420 176.704 176.300 -0.027 0.000 1.001 32 R CA 0.152 56.164 56.100 -0.145 0.000 1.027 32 R CB 1.583 31.671 30.300 -0.353 0.000 1.096 32 R HN 0.443 nan 8.270 nan 0.000 0.502 33 S N 0.769 116.467 115.700 -0.003 0.000 2.661 33 S HA 0.094 4.564 4.470 -0.000 0.000 0.265 33 S C 1.369 176.026 174.600 0.095 0.000 1.225 33 S CA -0.710 57.509 58.200 0.032 0.000 0.986 33 S CB 0.518 63.727 63.200 0.014 0.000 1.008 33 S HN 0.544 nan 8.310 nan 0.000 0.565 34 L N 1.146 122.415 121.223 0.076 0.000 1.951 34 L HA -0.138 4.202 4.340 -0.000 0.000 0.222 34 L C 2.032 178.968 176.870 0.110 0.000 1.078 34 L CA 2.196 57.091 54.840 0.091 0.000 0.778 34 L CB -1.326 40.766 42.059 0.056 0.000 0.893 34 L HN 0.892 nan 8.230 nan 0.000 0.436 35 E N -1.316 118.933 120.200 0.081 0.000 2.479 35 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 35 E C 1.900 178.555 176.600 0.091 0.000 1.049 35 E CA -0.131 56.315 56.400 0.077 0.000 0.870 35 E CB 0.011 29.741 29.700 0.049 0.000 0.944 35 E HN 0.483 nan 8.360 nan 0.000 0.492 36 Q N -0.194 119.675 119.800 0.115 0.000 2.133 36 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 36 Q C 1.289 177.391 176.000 0.170 0.000 0.991 36 Q CA 1.934 57.798 55.803 0.102 0.000 0.867 36 Q CB 0.051 28.814 28.738 0.040 0.000 0.911 36 Q HN 0.725 nan 8.270 nan 0.000 0.417 37 Y N -7.384 112.817 120.300 -0.164 0.000 2.673 37 Y HA 0.292 4.842 4.550 -0.000 0.000 0.289 37 Y C 0.930 176.763 175.900 -0.111 0.000 0.975 37 Y CA -0.398 57.576 58.100 -0.210 0.000 1.163 37 Y CB -0.147 38.087 38.460 -0.376 0.000 1.425 37 Y HN -0.098 nan 8.280 nan 0.000 0.588 38 F N 2.157 121.906 119.950 -0.335 0.000 2.706 38 F HA 0.481 5.008 4.527 -0.000 0.000 0.313 38 F C 1.461 177.176 175.800 -0.142 0.000 1.096 38 F CA -0.568 57.217 58.000 -0.359 0.000 1.219 38 F CB 1.289 39.989 39.000 -0.500 0.000 1.051 38 F HN 0.207 nan 8.300 nan 0.000 0.568 39 G N 1.293 110.151 108.800 0.097 0.000 2.605 39 G HA2 0.370 4.330 3.960 -0.000 0.000 0.301 39 G HA3 0.370 4.330 3.960 -0.000 0.000 0.301 39 G C -0.174 174.754 174.900 0.047 0.000 0.881 39 G CA -0.008 45.131 45.100 0.066 0.000 1.553 39 G HN 0.402 nan 8.290 nan 0.000 0.483 40 R N 1.158 121.678 120.500 0.033 0.000 2.093 40 R HA -0.129 4.211 4.340 -0.000 0.000 0.372 40 R C -0.112 176.201 176.300 0.021 0.000 1.105 40 R CA 0.387 56.499 56.100 0.020 0.000 0.794 40 R CB -0.953 29.359 30.300 0.019 0.000 2.512 40 R HN 0.675 nan 8.270 nan 0.000 0.483 41 E N -0.693 119.513 120.200 0.009 0.000 3.880 41 E HA 0.304 4.654 4.350 -0.000 0.000 0.303 41 E C 0.947 177.546 176.600 -0.002 0.000 0.829 41 E CA 0.325 56.730 56.400 0.009 0.000 1.350 41 E CB 0.243 29.945 29.700 0.004 0.000 2.520 41 E HN 0.390 nan 8.360 nan 0.000 0.506 42 T N -0.009 114.538 114.554 -0.012 0.000 3.086 42 T HA 0.666 5.016 4.350 -0.000 0.000 0.250 42 T C -0.037 174.651 174.700 -0.019 0.000 1.074 42 T CA 0.446 62.538 62.100 -0.013 0.000 0.988 42 T CB 0.371 69.231 68.868 -0.015 0.000 0.988 42 T HN 0.345 nan 8.240 nan 0.000 0.530 43 A N 0.404 123.207 122.820 -0.028 0.000 2.456 43 A HA 0.823 5.143 4.320 -0.000 0.000 0.294 43 A C -0.048 177.508 177.584 -0.046 0.000 1.057 43 A CA -0.696 51.321 52.037 -0.033 0.000 0.623 43 A CB 0.754 19.732 19.000 -0.037 0.000 1.338 43 A HN 0.014 nan 8.150 nan 0.000 0.464 44 R N -1.293 119.180 120.500 -0.045 0.000 2.110 44 R HA 0.050 4.390 4.340 -0.000 0.000 0.136 44 R C 0.650 176.921 176.300 -0.047 0.000 0.787 44 R CA 0.524 56.592 56.100 -0.054 0.000 1.827 44 R CB -0.304 29.980 30.300 -0.026 0.000 1.418 44 R HN 0.640 nan 8.270 nan 0.000 0.467 45 M N 1.388 120.969 119.600 -0.032 0.000 2.435 45 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 45 M C 1.970 178.244 176.300 -0.043 0.000 1.065 45 M CA 1.519 56.803 55.300 -0.025 0.000 1.076 45 M CB -0.170 32.428 32.600 -0.004 0.000 1.403 45 M HN 0.210 nan 8.290 nan 0.000 0.454 46 V N -2.583 117.298 119.914 -0.055 0.000 2.380 46 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 46 V C 1.940 177.955 176.094 -0.131 0.000 1.063 46 V CA 2.094 64.347 62.300 -0.078 0.000 1.055 46 V CB -2.005 29.765 31.823 -0.089 0.000 0.657 46 V HN 0.424 nan 8.190 nan 0.000 0.455 47 V N -2.377 117.467 119.914 -0.116 0.000 3.235 47 V HA 0.186 4.306 4.120 -0.000 0.000 0.259 47 V C 2.623 178.657 176.094 -0.099 0.000 1.133 47 V CA 0.839 63.072 62.300 -0.112 0.000 1.128 47 V CB -0.783 30.994 31.823 -0.077 0.000 0.757 47 V HN 0.372 nan 8.190 nan 0.000 0.469 48 R N 0.974 121.428 120.500 -0.077 0.000 2.100 48 R HA 0.100 4.440 4.340 -0.000 0.000 0.220 48 R C 2.220 178.480 176.300 -0.067 0.000 1.091 48 R CA 1.196 57.263 56.100 -0.056 0.000 0.986 48 R CB -0.764 29.518 30.300 -0.030 0.000 0.888 48 R HN 0.622 nan 8.270 nan 0.000 0.444 49 Q N 0.559 120.315 119.800 -0.074 0.000 2.170 49 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 49 Q C -0.906 175.007 176.000 -0.145 0.000 0.976 49 Q CA 1.194 56.971 55.803 -0.043 0.000 0.858 49 Q CB -1.003 27.767 28.738 0.054 0.000 0.907 49 Q HN 0.201 nan 8.270 nan 0.000 0.433 50 P HA -0.209 nan 4.420 nan 0.000 0.216 50 P C 0.645 177.832 177.300 -0.188 0.000 1.167 50 P CA 1.399 64.243 63.100 -0.427 0.000 0.933 50 P CB 0.042 31.558 31.700 -0.306 0.000 0.793 51 L N -1.099 120.058 121.223 -0.111 0.000 2.653 51 L HA 0.083 4.423 4.340 -0.000 0.000 0.231 51 L C 1.343 178.197 176.870 -0.028 0.000 1.153 51 L CA 0.745 55.548 54.840 -0.062 0.000 0.933 51 L CB -1.033 40.983 42.059 -0.070 0.000 1.175 51 L HN -0.124 nan 8.230 nan 0.000 0.473 52 E N 0.120 120.316 120.200 -0.005 0.000 2.527 52 E HA -0.062 4.288 4.350 -0.000 0.000 0.204 52 E C 1.327 177.943 176.600 0.027 0.000 1.132 52 E CA 0.267 56.676 56.400 0.015 0.000 0.905 52 E CB 0.118 29.840 29.700 0.036 0.000 0.875 52 E HN 0.228 nan 8.360 nan 0.000 0.548 53 L N 0.171 121.409 121.223 0.024 0.000 2.769 53 L HA 0.075 4.415 4.340 -0.000 0.000 0.240 53 L C 0.774 177.642 176.870 -0.003 0.000 1.163 53 L CA 0.240 55.094 54.840 0.023 0.000 0.962 53 L CB 0.221 42.306 42.059 0.044 0.000 1.258 53 L HN -0.026 nan 8.230 nan 0.000 0.513 54 V N -4.840 115.063 119.914 -0.018 0.000 4.695 54 V HA 0.291 4.411 4.120 -0.000 0.000 0.506 54 V C -0.266 175.802 176.094 -0.044 0.000 1.922 54 V CA -0.693 61.584 62.300 -0.038 0.000 2.228 54 V CB -0.302 31.483 31.823 -0.063 0.000 1.040 54 V HN 0.163 nan 8.190 nan 0.000 0.450 55 D N 1.851 122.232 120.400 -0.032 0.000 6.013 55 D HA -0.128 4.512 4.640 -0.000 0.000 0.242 55 D C -0.064 176.212 176.300 -0.041 0.000 1.609 55 D CA 1.565 55.547 54.000 -0.030 0.000 1.473 55 D CB -0.225 40.560 40.800 -0.025 0.000 0.711 55 D HN 0.829 nan 8.370 nan 0.000 0.388 56 M N -0.362 119.216 119.600 -0.037 0.000 2.407 56 M HA 0.667 5.147 4.480 -0.000 0.000 0.235 56 M C 1.256 177.540 176.300 -0.027 0.000 0.846 56 M CA -0.808 54.468 55.300 -0.040 0.000 1.540 56 M CB 0.356 32.929 32.600 -0.044 0.000 1.274 56 M HN 0.249 nan 8.290 nan 0.000 0.802 57 V N 0.674 120.574 119.914 -0.022 0.000 4.654 57 V HA -0.317 3.803 4.120 -0.000 0.000 0.261 57 V C 0.343 176.430 176.094 -0.011 0.000 0.471 57 V CA 2.026 64.319 62.300 -0.012 0.000 0.802 57 V CB -3.158 28.659 31.823 -0.009 0.000 0.768 57 V HN 1.163 nan 8.190 nan 0.000 1.286 58 E N -1.532 118.659 120.200 -0.016 0.000 2.063 58 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 58 E C 1.562 178.149 176.600 -0.021 0.000 1.078 58 E CA -0.057 56.334 56.400 -0.014 0.000 1.828 58 E CB -0.452 29.240 29.700 -0.014 0.000 3.457 58 E HN 0.259 nan 8.360 nan 0.000 1.008 59 K N 1.579 121.959 120.400 -0.034 0.000 2.074 59 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 59 K C 0.255 176.823 176.600 -0.052 0.000 1.048 59 K CA 1.954 58.212 56.287 -0.048 0.000 0.926 59 K CB -0.151 32.307 32.500 -0.070 0.000 0.713 59 K HN 0.249 nan 8.250 nan 0.000 0.444 60 L N -1.026 120.168 121.223 -0.049 0.000 2.491 60 L HA 0.388 4.728 4.340 -0.000 0.000 0.254 60 L C -0.606 176.257 176.870 -0.012 0.000 1.048 60 L CA -1.409 53.405 54.840 -0.043 0.000 0.855 60 L CB 0.584 42.592 42.059 -0.086 0.000 1.466 60 L HN 0.052 nan 8.230 nan 0.000 0.409 61 D N 0.645 121.053 120.400 0.014 0.000 2.325 61 D HA 0.251 4.891 4.640 -0.000 0.000 0.262 61 D C -0.602 175.734 176.300 0.060 0.000 1.263 61 D CA 0.018 54.047 54.000 0.048 0.000 1.020 61 D CB 0.649 41.502 40.800 0.088 0.000 1.117 61 D HN 0.406 nan 8.370 nan 0.000 0.545 62 L N 0.496 121.773 121.223 0.090 0.000 2.457 62 L HA 0.128 4.468 4.340 -0.000 0.000 0.259 62 L C -1.312 175.647 176.870 0.149 0.000 1.377 62 L CA -0.582 54.318 54.840 0.100 0.000 0.887 62 L CB -0.291 41.802 42.059 0.056 0.000 1.085 62 L HN 0.452 nan 8.230 nan 0.000 0.509 63 Y N 2.773 123.144 120.300 0.118 0.000 2.595 63 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 63 Y C -0.318 175.710 175.900 0.214 0.000 1.025 63 Y CA -0.534 57.669 58.100 0.171 0.000 1.295 63 Y CB 0.520 39.111 38.460 0.219 0.000 1.147 63 Y HN 0.352 nan 8.280 nan 0.000 0.515 64 I N 4.108 124.839 120.570 0.269 0.000 2.509 64 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 64 I C -0.164 176.106 176.117 0.254 0.000 1.020 64 I CA -0.315 61.145 61.300 0.266 0.000 1.088 64 I CB 2.373 40.474 38.000 0.167 0.000 1.267 64 I HN 0.396 nan 8.210 nan 0.000 0.430 65 T N 4.662 119.388 114.554 0.286 0.000 2.893 65 T HA 0.793 5.143 4.350 -0.000 0.000 0.291 65 T C -1.378 173.446 174.700 0.206 0.000 1.028 65 T CA -0.661 61.590 62.100 0.252 0.000 0.995 65 T CB 2.099 71.155 68.868 0.314 0.000 1.051 65 T HN 0.397 nan 8.240 nan 0.000 0.470 66 V N 2.330 122.361 119.914 0.194 0.000 2.924 66 V HA 0.820 4.940 4.120 -0.000 0.000 0.300 66 V C -1.994 174.197 176.094 0.163 0.000 1.227 66 V CA -0.622 61.784 62.300 0.177 0.000 0.954 66 V CB 2.264 34.209 31.823 0.203 0.000 1.055 66 V HN 0.748 nan 8.190 nan 0.000 0.429 67 K N 3.197 123.676 120.400 0.131 0.000 2.543 67 K HA 0.803 5.123 4.320 -0.000 0.000 0.255 67 K C -0.494 176.161 176.600 0.091 0.000 0.934 67 K CA 0.511 56.865 56.287 0.111 0.000 0.810 67 K CB 1.891 34.448 32.500 0.095 0.000 1.315 67 K HN 1.977 nan 8.250 nan 0.000 0.433 68 G N 1.289 110.139 108.800 0.084 0.000 2.981 68 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 68 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 68 G C 0.282 175.219 174.900 0.062 0.000 1.068 68 G CA 0.121 45.261 45.100 0.065 0.000 0.806 68 G HN 1.392 nan 8.290 nan 0.000 0.568 69 G N 0.285 109.116 108.800 0.052 0.000 2.301 69 G HA2 0.651 4.611 3.960 -0.000 0.000 0.194 69 G HA3 0.651 4.611 3.960 -0.000 0.000 0.194 69 G C 0.608 175.536 174.900 0.047 0.000 1.266 69 G CA 0.886 46.010 45.100 0.040 0.000 1.210 69 G HN 2.993 nan 8.290 nan 0.000 0.524 70 G N -1.091 107.731 108.800 0.036 0.000 2.635 70 G HA2 0.678 4.638 3.960 -0.000 0.000 0.295 70 G HA3 0.678 4.638 3.960 -0.000 0.000 0.295 70 G C 0.727 175.629 174.900 0.003 0.000 1.359 70 G CA 0.519 45.646 45.100 0.043 0.000 1.232 70 G HN 2.115 nan 8.290 nan 0.000 0.597 71 I N 1.784 122.371 120.570 0.029 0.000 4.800 71 I HA -0.422 3.748 4.170 -0.000 0.000 0.053 71 I C 2.345 178.302 176.117 -0.266 0.000 0.636 71 I CA 2.642 63.863 61.300 -0.132 0.000 0.444 71 I CB -1.732 36.260 38.000 -0.013 0.000 0.451 71 I HN 0.425 nan 8.210 nan 0.000 0.162 72 S N 0.946 116.548 115.700 -0.162 0.000 2.387 72 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 72 S C 1.988 176.514 174.600 -0.122 0.000 1.035 72 S CA 1.761 59.873 58.200 -0.146 0.000 1.014 72 S CB -1.267 61.883 63.200 -0.083 0.000 0.836 72 S HN 0.919 nan 8.310 nan 0.000 0.466 73 G N 0.563 109.312 108.800 -0.085 0.000 2.394 73 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 73 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 73 G C 1.308 176.169 174.900 -0.065 0.000 1.176 73 G CA 0.375 45.439 45.100 -0.059 0.000 0.786 73 G HN 0.446 nan 8.290 nan 0.000 0.533 74 Q N 0.262 120.020 119.800 -0.071 0.000 2.030 74 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 74 Q C 3.063 178.988 176.000 -0.126 0.000 0.986 74 Q CA 1.428 57.196 55.803 -0.058 0.000 0.843 74 Q CB -0.362 28.370 28.738 -0.011 0.000 0.904 74 Q HN 0.443 nan 8.270 nan 0.000 0.420 75 A N 1.052 123.711 122.820 -0.268 0.000 1.884 75 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 75 A C 2.311 179.806 177.584 -0.149 0.000 1.197 75 A CA 2.063 53.926 52.037 -0.291 0.000 0.637 75 A CB -1.542 17.233 19.000 -0.376 0.000 0.827 75 A HN 0.541 nan 8.150 nan 0.000 0.450 76 G N -0.891 107.845 108.800 -0.107 0.000 2.440 76 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 76 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 76 G C 1.749 176.642 174.900 -0.012 0.000 1.154 76 G CA 1.732 46.803 45.100 -0.049 0.000 0.767 76 G HN 0.893 nan 8.290 nan 0.000 0.552 77 A N 1.002 123.813 122.820 -0.015 0.000 1.845 77 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 77 A C 2.397 180.009 177.584 0.046 0.000 1.195 77 A CA 1.412 53.468 52.037 0.032 0.000 0.616 77 A CB -0.470 18.543 19.000 0.022 0.000 0.832 77 A HN 0.364 nan 8.150 nan 0.000 0.443 78 I N -0.701 119.870 120.570 0.001 0.000 2.113 78 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 78 I C 2.732 178.824 176.117 -0.041 0.000 1.057 78 I CA 2.177 63.473 61.300 -0.007 0.000 1.314 78 I CB -0.479 37.505 38.000 -0.028 0.000 1.022 78 I HN 0.411 nan 8.210 nan 0.000 0.408 79 R N 0.267 120.723 120.500 -0.073 0.000 2.097 79 R HA -0.304 4.036 4.340 -0.000 0.000 0.236 79 R C 2.530 178.763 176.300 -0.112 0.000 1.135 79 R CA 2.504 58.522 56.100 -0.137 0.000 0.934 79 R CB -0.603 29.603 30.300 -0.158 0.000 0.846 79 R HN 0.430 nan 8.270 nan 0.000 0.431 80 H N -0.687 118.319 119.070 -0.108 0.000 2.353 80 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 80 H C 1.811 177.086 175.328 -0.089 0.000 1.103 80 H CA 2.295 58.302 56.048 -0.069 0.000 1.293 80 H CB -0.672 29.070 29.762 -0.034 0.000 1.372 80 H HN 0.430 nan 8.280 nan 0.000 0.501 81 G N 0.505 109.242 108.800 -0.106 0.000 2.433 81 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 81 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 81 G C 1.833 176.612 174.900 -0.201 0.000 1.186 81 G CA 1.142 46.132 45.100 -0.183 0.000 0.779 81 G HN 0.487 nan 8.290 nan 0.000 0.543 82 I N 0.701 121.185 120.570 -0.143 0.000 2.113 82 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 82 I C 2.992 179.017 176.117 -0.153 0.000 1.064 82 I CA 1.912 63.135 61.300 -0.128 0.000 1.320 82 I CB -0.693 37.231 38.000 -0.127 0.000 1.028 82 I HN 0.313 nan 8.210 nan 0.000 0.406 83 T N 0.391 114.828 114.554 -0.195 0.000 2.777 83 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 83 T C 2.043 176.637 174.700 -0.176 0.000 1.040 83 T CA 1.008 63.010 62.100 -0.162 0.000 1.141 83 T CB -0.143 68.642 68.868 -0.139 0.000 0.868 83 T HN 0.156 nan 8.240 nan 0.000 0.444 84 R N 0.648 120.969 120.500 -0.297 0.000 2.303 84 R HA 0.105 4.445 4.340 -0.000 0.000 0.225 84 R C 1.775 177.932 176.300 -0.237 0.000 1.114 84 R CA 0.996 56.899 56.100 -0.329 0.000 1.007 84 R CB -0.468 29.535 30.300 -0.496 0.000 0.861 84 R HN 0.535 nan 8.270 nan 0.000 0.471 85 A N -0.632 122.077 122.820 -0.184 0.000 2.508 85 A HA 0.144 4.464 4.320 -0.000 0.000 0.257 85 A C 0.837 178.410 177.584 -0.017 0.000 1.226 85 A CA -0.261 51.706 52.037 -0.117 0.000 0.947 85 A CB 0.550 19.467 19.000 -0.138 0.000 1.079 85 A HN 0.145 nan 8.150 nan 0.000 0.531 86 L N 0.388 121.592 121.223 -0.032 0.000 3.218 86 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 86 L C 0.776 177.666 176.870 0.033 0.000 1.287 86 L CA 0.241 55.077 54.840 -0.006 0.000 1.024 86 L CB 0.749 42.778 42.059 -0.050 0.000 1.409 86 L HN 0.450 nan 8.230 nan 0.000 0.580 87 M N -3.526 116.110 119.600 0.060 0.000 2.410 87 M HA 0.449 4.929 4.480 -0.000 0.000 0.376 87 M C 0.276 176.642 176.300 0.109 0.000 1.051 87 M CA 0.444 55.786 55.300 0.070 0.000 0.949 87 M CB -0.044 32.571 32.600 0.025 0.000 1.577 87 M HN 0.010 nan 8.290 nan 0.000 0.560 88 E N 0.185 120.497 120.200 0.186 0.000 2.127 88 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 88 E C 1.583 178.349 176.600 0.278 0.000 0.964 88 E CA 0.940 57.455 56.400 0.191 0.000 0.832 88 E CB -0.527 29.281 29.700 0.181 0.000 0.790 88 E HN 0.462 nan 8.360 nan 0.000 0.465 89 Y N 1.437 121.939 120.300 0.337 0.000 2.151 89 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 89 Y C 0.328 176.311 175.900 0.139 0.000 1.166 89 Y CA 1.658 59.943 58.100 0.308 0.000 1.163 89 Y CB 0.449 38.977 38.460 0.115 0.000 0.974 89 Y HN -0.089 nan 8.280 nan 0.000 0.511 90 D N -0.991 119.602 120.400 0.322 0.000 2.896 90 D HA 0.092 4.732 4.640 -0.000 0.000 0.241 90 D C -0.582 175.787 176.300 0.116 0.000 1.188 90 D CA -0.247 53.872 54.000 0.199 0.000 0.879 90 D CB 1.763 42.689 40.800 0.210 0.000 1.553 90 D HN 0.085 nan 8.370 nan 0.000 0.515 91 E N 1.059 121.304 120.200 0.076 0.000 2.445 91 E HA 0.025 4.375 4.350 -0.000 0.000 0.189 91 E C 0.502 177.127 176.600 0.042 0.000 1.069 91 E CA 0.219 56.649 56.400 0.050 0.000 0.871 91 E CB -0.028 29.691 29.700 0.033 0.000 0.991 91 E HN 0.262 nan 8.360 nan 0.000 0.481 92 S N -0.833 114.897 115.700 0.049 0.000 2.651 92 S HA 0.203 4.673 4.470 -0.000 0.000 0.246 92 S C 0.913 175.537 174.600 0.039 0.000 1.039 92 S CA -0.547 57.676 58.200 0.038 0.000 1.013 92 S CB 0.093 63.315 63.200 0.036 0.000 0.861 92 S HN 0.174 nan 8.310 nan 0.000 0.485 93 L N 0.766 122.016 121.223 0.044 0.000 2.590 93 L HA 0.338 4.678 4.340 -0.000 0.000 0.227 93 L C 2.299 179.190 176.870 0.036 0.000 1.099 93 L CA 0.348 55.212 54.840 0.040 0.000 0.872 93 L CB -0.474 41.612 42.059 0.045 0.000 1.088 93 L HN 0.344 nan 8.230 nan 0.000 0.479 94 R N -0.192 120.327 120.500 0.032 0.000 2.088 94 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 94 R C 2.255 178.571 176.300 0.026 0.000 1.136 94 R CA 1.592 57.709 56.100 0.028 0.000 0.926 94 R CB -1.035 29.278 30.300 0.022 0.000 0.837 94 R HN 0.165 nan 8.270 nan 0.000 0.429 95 S N 1.195 116.907 115.700 0.019 0.000 2.380 95 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 95 S C 1.455 176.061 174.600 0.010 0.000 1.043 95 S CA 1.479 59.686 58.200 0.012 0.000 1.038 95 S CB -0.085 63.121 63.200 0.010 0.000 0.872 95 S HN 0.303 nan 8.310 nan 0.000 0.456 96 E N 0.404 120.616 120.200 0.019 0.000 2.516 96 E HA 0.029 4.379 4.350 -0.000 0.000 0.199 96 E C 1.662 178.283 176.600 0.035 0.000 1.069 96 E CA 0.424 56.836 56.400 0.021 0.000 0.876 96 E CB -0.113 29.603 29.700 0.027 0.000 0.843 96 E HN 0.555 nan 8.360 nan 0.000 0.530 97 L N -0.618 120.632 121.223 0.044 0.000 2.500 97 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 97 L C 2.381 179.259 176.870 0.012 0.000 1.057 97 L CA -0.026 54.867 54.840 0.088 0.000 0.854 97 L CB 0.007 42.144 42.059 0.131 0.000 1.078 97 L HN -0.065 nan 8.230 nan 0.000 0.480 98 R N 1.408 121.907 120.500 -0.002 0.000 2.081 98 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 98 R C 2.252 178.501 176.300 -0.084 0.000 1.131 98 R CA 1.741 57.823 56.100 -0.030 0.000 0.960 98 R CB -0.313 29.979 30.300 -0.013 0.000 0.856 98 R HN 0.419 nan 8.270 nan 0.000 0.436 99 K N 0.555 120.909 120.400 -0.077 0.000 2.063 99 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 99 K C 2.070 178.564 176.600 -0.177 0.000 1.048 99 K CA 1.703 57.933 56.287 -0.096 0.000 0.928 99 K CB -0.317 32.146 32.500 -0.062 0.000 0.713 99 K HN 0.086 nan 8.250 nan 0.000 0.442 100 A N 1.219 123.879 122.820 -0.265 0.000 2.015 100 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 100 A C 1.593 178.716 177.584 -0.769 0.000 1.163 100 A CA 1.011 52.718 52.037 -0.550 0.000 0.646 100 A CB -0.769 17.793 19.000 -0.730 0.000 0.806 100 A HN 0.717 nan 8.150 nan 0.000 0.448 101 G N -2.516 105.976 108.800 -0.513 0.000 2.325 101 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 101 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 101 G C 0.086 174.832 174.900 -0.257 0.000 1.108 101 G CA 0.318 45.222 45.100 -0.326 0.000 0.881 101 G HN 0.310 nan 8.290 nan 0.000 0.494 102 F N -0.519 119.447 119.950 0.026 0.000 2.514 102 F HA 0.188 4.715 4.527 -0.000 0.000 0.281 102 F C 2.398 178.263 175.800 0.109 0.000 1.060 102 F CA 0.729 58.760 58.000 0.051 0.000 1.397 102 F CB -0.487 38.524 39.000 0.018 0.000 1.129 102 F HN 0.472 nan 8.300 nan 0.000 0.620 103 V N -1.244 118.814 119.914 0.240 0.000 3.593 103 V HA 0.115 4.235 4.120 -0.000 0.000 0.275 103 V C -0.070 176.158 176.094 0.224 0.000 1.237 103 V CA 0.654 63.060 62.300 0.177 0.000 1.194 103 V CB -2.106 29.770 31.823 0.088 0.000 0.949 103 V HN 0.182 nan 8.190 nan 0.000 0.467 104 T N 1.949 116.632 114.554 0.216 0.000 2.809 104 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 104 T C -0.215 174.479 174.700 -0.010 0.000 0.992 104 T CA -0.444 61.715 62.100 0.099 0.000 0.957 104 T CB 1.586 70.479 68.868 0.041 0.000 0.942 104 T HN 0.306 nan 8.240 nan 0.000 0.439 105 R N 3.715 124.145 120.500 -0.116 0.000 2.291 105 R HA 0.059 4.399 4.340 -0.000 0.000 0.333 105 R C -0.464 175.757 176.300 -0.132 0.000 1.082 105 R CA -0.407 55.531 56.100 -0.270 0.000 0.948 105 R CB -0.055 30.096 30.300 -0.248 0.000 1.009 105 R HN 0.669 nan 8.270 nan 0.000 0.460 106 D N 3.225 123.557 120.400 -0.114 0.000 2.441 106 D HA 0.007 4.647 4.640 -0.000 0.000 0.243 106 D C 0.300 176.561 176.300 -0.064 0.000 1.257 106 D CA -0.172 53.788 54.000 -0.065 0.000 1.027 106 D CB 0.601 41.374 40.800 -0.044 0.000 1.084 106 D HN 0.316 nan 8.370 nan 0.000 0.514 107 A N 3.413 126.200 122.820 -0.056 0.000 2.478 107 A HA -0.023 4.297 4.320 -0.000 0.000 0.239 107 A C 0.765 178.330 177.584 -0.032 0.000 1.480 107 A CA -0.491 51.519 52.037 -0.046 0.000 1.308 107 A CB -0.595 18.383 19.000 -0.037 0.000 0.899 107 A HN 0.388 nan 8.150 nan 0.000 0.600 108 R N 1.003 121.484 120.500 -0.031 0.000 3.710 108 R HA 0.105 4.445 4.340 -0.000 0.000 0.201 108 R C 0.483 176.772 176.300 -0.020 0.000 1.641 108 R CA -0.068 56.018 56.100 -0.023 0.000 1.390 108 R CB -0.116 30.171 30.300 -0.022 0.000 1.341 108 R HN 0.772 nan 8.270 nan 0.000 0.728 109 Q N 1.138 120.928 119.800 -0.017 0.000 2.407 109 Q HA 0.229 4.569 4.340 -0.000 0.000 0.214 109 Q C 0.190 176.184 176.000 -0.009 0.000 1.043 109 Q CA -0.688 55.107 55.803 -0.013 0.000 0.983 109 Q CB 1.022 29.753 28.738 -0.011 0.000 1.211 109 Q HN 0.348 nan 8.270 nan 0.000 0.564 110 V N -0.595 119.315 119.914 -0.006 0.000 3.003 110 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 110 V C -0.405 175.686 176.094 -0.004 0.000 1.078 110 V CA -0.677 61.620 62.300 -0.004 0.000 1.083 110 V CB 1.364 33.186 31.823 -0.002 0.000 1.039 110 V HN 0.813 nan 8.190 nan 0.000 0.481 111 E N 2.004 122.202 120.200 -0.003 0.000 2.146 111 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 111 E C 0.245 176.844 176.600 -0.002 0.000 0.989 111 E CA -0.536 55.862 56.400 -0.003 0.000 0.799 111 E CB 0.792 30.490 29.700 -0.004 0.000 1.088 111 E HN 0.838 nan 8.360 nan 0.000 0.397 112 R N 3.534 124.033 120.500 -0.002 0.000 2.538 112 R HA 0.043 4.383 4.340 -0.000 0.000 0.282 112 R C 0.218 176.518 176.300 -0.001 0.000 1.009 112 R CA -0.304 55.796 56.100 -0.001 0.000 1.063 112 R CB 0.540 30.839 30.300 -0.001 0.000 0.945 112 R HN 0.322 nan 8.270 nan 0.000 0.414 113 K N 2.534 122.934 120.400 -0.000 0.000 2.402 113 K HA -0.042 4.278 4.320 -0.000 0.000 0.265 113 K C -0.753 175.846 176.600 -0.002 0.000 0.978 113 K CA 0.472 56.759 56.287 -0.000 0.000 0.913 113 K CB 0.483 32.983 32.500 0.001 0.000 0.954 113 K HN 0.698 nan 8.250 nan 0.000 0.511 114 K N 1.268 121.667 120.400 -0.002 0.000 2.498 114 K HA 0.187 4.507 4.320 -0.000 0.000 0.254 114 K C -1.438 175.160 176.600 -0.004 0.000 0.933 114 K CA -0.899 55.385 56.287 -0.004 0.000 0.806 114 K CB 2.316 34.812 32.500 -0.006 0.000 1.301 114 K HN 0.342 nan 8.250 nan 0.000 0.432 115 V N 2.488 122.399 119.914 -0.005 0.000 2.434 115 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 115 V C 0.834 176.924 176.094 -0.007 0.000 1.005 115 V CA 2.209 64.507 62.300 -0.004 0.000 1.089 115 V CB -0.510 31.311 31.823 -0.004 0.000 0.978 115 V HN 1.039 nan 8.190 nan 0.000 0.474 116 G N 4.888 113.685 108.800 -0.005 0.000 2.231 116 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.206 116 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.206 116 G C -0.154 174.742 174.900 -0.007 0.000 0.996 116 G CA 0.002 45.098 45.100 -0.007 0.000 0.645 116 G HN 0.888 nan 8.290 nan 0.000 0.498 117 L N 0.243 121.463 121.223 -0.005 0.000 2.334 117 L HA 0.579 4.919 4.340 -0.000 0.000 0.276 117 L C 1.688 178.558 176.870 0.001 0.000 1.014 117 L CA -1.167 53.672 54.840 -0.003 0.000 0.815 117 L CB 1.405 43.461 42.059 -0.005 0.000 1.268 117 L HN -0.027 nan 8.230 nan 0.000 0.428 118 R N 1.569 122.071 120.500 0.004 0.000 2.235 118 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 118 R C -0.241 176.061 176.300 0.004 0.000 1.059 118 R CA 0.747 56.850 56.100 0.006 0.000 0.997 118 R CB -0.008 30.297 30.300 0.008 0.000 0.884 118 R HN 0.574 nan 8.270 nan 0.000 0.462 119 K N -2.459 117.942 120.400 0.003 0.000 2.599 119 K HA 0.325 4.645 4.320 -0.000 0.000 0.300 119 K C -0.127 176.474 176.600 0.001 0.000 1.437 119 K CA 0.233 56.521 56.287 0.002 0.000 0.989 119 K CB 0.534 33.036 32.500 0.004 0.000 1.423 119 K HN -0.053 nan 8.250 nan 0.000 0.507 120 A N 1.457 124.276 122.820 -0.001 0.000 3.292 120 A HA -0.328 3.992 4.320 -0.000 0.000 0.241 120 A C 1.425 179.007 177.584 -0.004 0.000 0.569 120 A CA 1.900 53.936 52.037 -0.002 0.000 1.149 120 A CB -1.071 17.928 19.000 -0.001 0.000 1.321 120 A HN 0.695 nan 8.150 nan 0.000 0.679 121 R N -2.577 117.922 120.500 -0.003 0.000 2.851 121 R HA 0.121 4.461 4.340 -0.000 0.000 0.177 121 R C 0.722 177.021 176.300 -0.002 0.000 0.888 121 R CA 0.378 56.476 56.100 -0.004 0.000 1.326 121 R CB -0.234 30.064 30.300 -0.003 0.000 1.668 121 R HN 0.521 nan 8.270 nan 0.000 0.575 122 R N 2.896 123.397 120.500 0.001 0.000 2.507 122 R HA -0.004 4.336 4.340 -0.000 0.000 0.341 122 R C -0.315 175.988 176.300 0.005 0.000 0.960 122 R CA 0.305 56.408 56.100 0.005 0.000 1.032 122 R CB -0.199 30.105 30.300 0.007 0.000 0.933 122 R HN -0.185 nan 8.270 nan 0.000 0.418 123 R N 5.244 125.748 120.500 0.006 0.000 2.349 123 R HA 0.415 4.755 4.340 -0.000 0.000 0.299 123 R C -2.135 174.178 176.300 0.021 0.000 1.027 123 R CA -1.873 54.230 56.100 0.005 0.000 0.958 123 R CB 0.739 31.035 30.300 -0.008 0.000 1.047 123 R HN 0.507 nan 8.270 nan 0.000 0.468 124 P HA 0.110 nan 4.420 nan 0.000 0.272 124 P C -0.899 176.448 177.300 0.079 0.000 1.223 124 P CA -0.412 62.714 63.100 0.043 0.000 0.784 124 P CB 0.697 32.419 31.700 0.035 0.000 0.923 125 Q N 0.907 120.767 119.800 0.101 0.000 2.527 125 Q HA 0.417 4.757 4.340 -0.000 0.000 0.189 125 Q C -0.014 176.157 176.000 0.284 0.000 1.116 125 Q CA 0.294 56.200 55.803 0.172 0.000 1.169 125 Q CB 0.020 28.816 28.738 0.098 0.000 1.211 125 Q HN 0.628 nan 8.270 nan 0.000 0.649 126 F N -2.939 117.011 119.950 0.000 0.000 2.413 126 F HA 0.403 4.930 4.527 -0.000 0.000 0.377 126 F C -0.421 175.379 175.800 0.000 0.000 1.427 126 F CA -0.671 57.329 58.000 0.000 0.000 1.050 126 F CB -0.111 38.889 39.000 0.000 0.000 1.526 126 F HN 0.460 nan 8.300 nan 0.000 0.495 127 S N 0.383 115.929 115.700 -0.257 0.000 2.650 127 S HA 0.295 4.765 4.470 -0.000 0.000 0.251 127 S C 1.093 175.556 174.600 -0.228 0.000 1.325 127 S CA 0.533 58.544 58.200 -0.314 0.000 0.967 127 S CB 0.888 63.992 63.200 -0.160 0.000 1.000 127 S HN 0.725 nan 8.310 nan 0.000 0.584 128 K N -0.989 119.308 120.400 -0.172 0.000 3.584 128 K HA -0.213 4.107 4.320 -0.000 0.000 0.300 128 K C 0.081 176.608 176.600 -0.120 0.000 1.285 128 K CA 1.563 57.783 56.287 -0.111 0.000 1.008 128 K CB -1.362 31.099 32.500 -0.066 0.000 1.271 128 K HN 0.856 nan 8.250 nan 0.000 0.447 129 R N 0.000 120.373 120.500 -0.212 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 129 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535