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 1vs5_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 0.000 175.235 175.510 -0.458 0.000 1.280 3 N CA 0.000 52.912 53.050 -0.229 0.000 0.885 3 N CB 0.000 38.360 38.487 -0.212 0.000 1.341 4 Q N -0.306 119.227 119.800 -0.445 0.000 2.193 4 Q HA 0.512 4.852 4.340 -0.000 0.000 0.246 4 Q C -1.245 174.385 176.000 -0.618 0.000 0.959 4 Q CA -0.382 55.212 55.803 -0.348 0.000 0.904 4 Q CB 1.615 30.336 28.738 -0.029 0.000 1.238 4 Q HN 0.489 nan 8.270 nan 0.000 0.469 5 Y N 0.056 120.461 120.300 0.175 0.000 2.315 5 Y HA 0.241 4.791 4.550 -0.000 0.000 0.324 5 Y C -1.059 174.941 175.900 0.167 0.000 1.062 5 Y CA -0.966 57.231 58.100 0.161 0.000 1.159 5 Y CB 0.701 39.226 38.460 0.109 0.000 1.145 5 Y HN 0.548 nan 8.280 nan 0.000 0.442 6 Y N 1.998 122.395 120.300 0.162 0.000 2.307 6 Y HA 0.753 5.303 4.550 -0.000 0.000 0.324 6 Y C 0.212 176.068 175.900 -0.074 0.000 1.238 6 Y CA -0.557 57.518 58.100 -0.042 0.000 1.280 6 Y CB 1.540 39.990 38.460 -0.017 0.000 1.248 6 Y HN 0.736 nan 8.280 nan 0.000 0.508 7 G N 3.558 111.681 108.800 -1.127 0.000 2.575 7 G HA2 0.309 4.269 3.960 -0.000 0.000 0.279 7 G HA3 0.309 4.269 3.960 -0.000 0.000 0.279 7 G C -0.038 174.268 174.900 -0.990 0.000 1.460 7 G CA -0.228 44.422 45.100 -0.749 0.000 1.214 7 G HN 0.728 nan 8.290 nan 0.000 0.582 8 T N 1.518 115.688 114.554 -0.639 0.000 2.443 8 T HA 0.249 4.599 4.350 -0.000 0.000 0.248 8 T C 1.570 176.141 174.700 -0.215 0.000 1.247 8 T CA 1.633 63.575 62.100 -0.264 0.000 1.261 8 T CB -0.850 68.057 68.868 0.066 0.000 0.867 8 T HN 2.120 nan 8.240 nan 0.000 0.394 9 G N 2.225 110.959 108.800 -0.112 0.000 2.854 9 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 9 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 9 G C -0.422 174.556 174.900 0.129 0.000 1.202 9 G CA -0.108 45.007 45.100 0.025 0.000 0.878 9 G HN 0.958 nan 8.290 nan 0.000 0.583 10 R N 0.296 120.942 120.500 0.243 0.000 2.829 10 R HA 0.849 5.189 4.340 -0.000 0.000 0.283 10 R C -0.809 175.498 176.300 0.013 0.000 1.013 10 R CA -0.780 55.375 56.100 0.092 0.000 0.848 10 R CB 0.963 31.305 30.300 0.070 0.000 1.291 10 R HN 1.938 nan 8.270 nan 0.000 0.496 11 R N 1.063 121.559 120.500 -0.006 0.000 2.979 11 R HA 0.310 4.650 4.340 -0.000 0.000 0.245 11 R C -1.729 174.563 176.300 -0.014 0.000 1.104 11 R CA -0.737 55.338 56.100 -0.042 0.000 1.056 11 R CB 1.114 31.363 30.300 -0.085 0.000 1.265 11 R HN 0.886 nan 8.270 nan 0.000 0.470 12 K N 3.485 123.876 120.400 -0.014 0.000 5.349 12 K HA -0.217 4.103 4.320 -0.000 0.000 0.360 12 K C -0.335 176.271 176.600 0.009 0.000 0.960 12 K CA 1.091 57.376 56.287 -0.003 0.000 1.134 12 K CB -1.212 31.285 32.500 -0.004 0.000 1.782 12 K HN 1.778 nan 8.250 nan 0.000 0.408 13 S N -0.345 115.362 115.700 0.011 0.000 3.486 13 S HA -0.237 4.233 4.470 -0.000 0.000 0.371 13 S C -0.166 174.449 174.600 0.024 0.000 1.001 13 S CA 1.350 59.561 58.200 0.017 0.000 1.164 13 S CB -1.273 61.937 63.200 0.016 0.000 0.911 13 S HN 0.550 nan 8.310 nan 0.000 0.472 14 S N 0.462 116.177 115.700 0.026 0.000 2.648 14 S HA 0.906 5.376 4.470 -0.000 0.000 0.305 14 S C -0.110 174.509 174.600 0.031 0.000 1.094 14 S CA -0.350 57.871 58.200 0.034 0.000 0.983 14 S CB 2.028 65.253 63.200 0.041 0.000 1.101 14 S HN 1.528 nan 8.310 nan 0.000 0.514 15 A N 1.231 124.067 122.820 0.027 0.000 2.651 15 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 15 A C -0.321 177.263 177.584 -0.001 0.000 1.185 15 A CA -0.567 51.482 52.037 0.020 0.000 0.746 15 A CB 0.250 19.263 19.000 0.021 0.000 1.213 15 A HN 0.964 nan 8.150 nan 0.000 0.429 16 A N 2.373 125.185 122.820 -0.012 0.000 2.304 16 A HA 0.852 5.172 4.320 -0.000 0.000 0.301 16 A C 0.271 177.778 177.584 -0.128 0.000 1.132 16 A CA -0.553 51.445 52.037 -0.064 0.000 0.819 16 A CB 0.603 19.570 19.000 -0.056 0.000 1.094 16 A HN 0.713 nan 8.150 nan 0.000 0.492 17 R N 1.787 122.173 120.500 -0.191 0.000 2.850 17 R HA 0.360 4.700 4.340 -0.000 0.000 0.266 17 R C -1.771 174.278 176.300 -0.419 0.000 1.782 17 R CA -0.258 55.664 56.100 -0.298 0.000 1.310 17 R CB 1.491 31.743 30.300 -0.079 0.000 1.337 17 R HN 0.470 nan 8.270 nan 0.000 0.546 18 V N 3.151 122.732 119.914 -0.556 0.000 2.483 18 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 18 V C -0.435 175.354 176.094 -0.508 0.000 1.035 18 V CA -0.590 61.478 62.300 -0.386 0.000 0.896 18 V CB 1.561 33.243 31.823 -0.235 0.000 0.986 18 V HN 0.380 nan 8.190 nan 0.000 0.447 19 F N 4.463 124.430 119.950 0.028 0.000 2.382 19 F HA 0.564 5.091 4.527 -0.000 0.000 0.361 19 F C -0.089 175.782 175.800 0.117 0.000 1.109 19 F CA -0.666 57.404 58.000 0.116 0.000 1.031 19 F CB 1.335 40.461 39.000 0.209 0.000 1.234 19 F HN 0.227 nan 8.300 nan 0.000 0.445 20 I N 4.376 125.106 120.570 0.265 0.000 2.352 20 I HA 0.211 4.380 4.170 -0.000 0.000 0.290 20 I C 0.004 176.283 176.117 0.269 0.000 1.036 20 I CA -0.254 61.175 61.300 0.214 0.000 1.336 20 I CB 0.597 38.682 38.000 0.142 0.000 1.407 20 I HN 0.418 nan 8.210 nan 0.000 0.497 21 K N 7.784 128.271 120.400 0.145 0.000 2.318 21 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 21 K C -2.525 174.081 176.600 0.010 0.000 0.942 21 K CA -1.870 54.468 56.287 0.086 0.000 0.808 21 K CB 2.085 34.612 32.500 0.045 0.000 1.189 21 K HN 0.233 nan 8.250 nan 0.000 0.428 22 P HA 0.076 nan 4.420 nan 0.000 0.269 22 P C -0.122 177.160 177.300 -0.030 0.000 1.252 22 P CA 0.493 63.548 63.100 -0.075 0.000 0.780 22 P CB 0.393 32.063 31.700 -0.049 0.000 0.829 23 G N 3.632 112.415 108.800 -0.027 0.000 2.699 23 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 23 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 23 G C -0.648 174.250 174.900 -0.002 0.000 1.301 23 G CA -0.458 44.638 45.100 -0.007 0.000 0.816 23 G HN 0.708 nan 8.290 nan 0.000 0.595 24 N N -1.120 117.581 118.700 0.002 0.000 2.682 24 N HA -0.096 4.644 4.740 -0.000 0.000 0.269 24 N C 1.277 176.796 175.510 0.015 0.000 1.193 24 N CA 1.024 54.077 53.050 0.005 0.000 0.660 24 N CB -0.754 37.732 38.487 -0.002 0.000 0.905 24 N HN 1.801 nan 8.380 nan 0.000 0.558 25 G N 1.080 109.890 108.800 0.017 0.000 2.740 25 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.208 25 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.208 25 G C 0.689 175.606 174.900 0.030 0.000 1.148 25 G CA 0.320 45.433 45.100 0.023 0.000 0.795 25 G HN 0.514 nan 8.290 nan 0.000 0.526 26 K N 0.312 120.730 120.400 0.029 0.000 2.355 26 K HA 0.381 4.701 4.320 -0.000 0.000 0.270 26 K C -0.661 175.972 176.600 0.055 0.000 1.003 26 K CA 0.038 56.346 56.287 0.036 0.000 0.957 26 K CB 1.296 33.812 32.500 0.026 0.000 0.939 26 K HN 0.079 nan 8.250 nan 0.000 0.482 27 I N 1.346 121.953 120.570 0.061 0.000 2.533 27 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 27 I C -1.027 175.137 176.117 0.079 0.000 1.056 27 I CA -1.284 60.062 61.300 0.076 0.000 1.057 27 I CB 2.280 40.317 38.000 0.061 0.000 1.240 27 I HN 0.286 nan 8.210 nan 0.000 0.423 28 V N 6.481 126.459 119.914 0.106 0.000 2.760 28 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 28 V C -0.463 175.620 176.094 -0.019 0.000 1.077 28 V CA -0.563 61.787 62.300 0.082 0.000 0.910 28 V CB 2.492 34.421 31.823 0.178 0.000 1.008 28 V HN 0.615 nan 8.190 nan 0.000 0.424 29 I N 1.032 121.524 120.570 -0.130 0.000 2.495 29 I HA 0.569 4.739 4.170 -0.000 0.000 0.277 29 I C -0.007 175.880 176.117 -0.384 0.000 1.045 29 I CA -0.476 60.644 61.300 -0.301 0.000 1.135 29 I CB 0.883 38.635 38.000 -0.414 0.000 1.241 29 I HN 0.841 nan 8.210 nan 0.000 0.469 30 N N 5.213 123.732 118.700 -0.301 0.000 2.746 30 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 30 N C -0.377 175.052 175.510 -0.135 0.000 1.055 30 N CA 0.526 53.434 53.050 -0.237 0.000 0.699 30 N CB -0.769 37.516 38.487 -0.337 0.000 0.919 30 N HN 0.876 nan 8.380 nan 0.000 0.548 31 Q N -2.690 117.084 119.800 -0.043 0.000 2.487 31 Q HA -0.251 4.089 4.340 -0.000 0.000 0.279 31 Q C -0.533 175.462 176.000 -0.009 0.000 1.228 31 Q CA 1.159 56.967 55.803 0.008 0.000 0.873 31 Q CB -0.754 27.989 28.738 0.009 0.000 1.260 31 Q HN 0.592 nan 8.270 nan 0.000 0.471 32 R N -0.496 119.982 120.500 -0.036 0.000 2.799 32 R HA 0.582 4.922 4.340 -0.000 0.000 0.270 32 R C -0.635 175.668 176.300 0.005 0.000 1.010 32 R CA -0.666 55.428 56.100 -0.010 0.000 0.916 32 R CB 1.766 32.061 30.300 -0.009 0.000 1.228 32 R HN 0.061 nan 8.270 nan 0.000 0.469 33 S N 0.431 116.158 115.700 0.045 0.000 2.601 33 S HA 0.096 4.566 4.470 -0.000 0.000 0.271 33 S C 0.877 175.525 174.600 0.079 0.000 1.305 33 S CA -0.565 57.668 58.200 0.056 0.000 1.022 33 S CB 0.772 64.008 63.200 0.060 0.000 0.940 33 S HN 0.526 nan 8.310 nan 0.000 0.525 34 L N 3.008 124.280 121.223 0.082 0.000 2.633 34 L HA 0.189 4.529 4.340 -0.000 0.000 0.235 34 L C 1.184 178.152 176.870 0.164 0.000 1.163 34 L CA 1.722 56.637 54.840 0.125 0.000 0.859 34 L CB -0.488 41.635 42.059 0.106 0.000 0.973 34 L HN 0.730 nan 8.230 nan 0.000 0.451 35 E N -2.070 118.204 120.200 0.124 0.000 2.453 35 E HA 0.068 4.418 4.350 -0.000 0.000 0.211 35 E C 1.576 178.239 176.600 0.104 0.000 0.897 35 E CA 0.151 56.618 56.400 0.112 0.000 1.063 35 E CB 0.182 29.927 29.700 0.074 0.000 1.080 35 E HN 0.398 nan 8.360 nan 0.000 0.512 36 Q N -1.087 118.775 119.800 0.104 0.000 2.360 36 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 36 Q C 0.470 176.544 176.000 0.124 0.000 0.915 36 Q CA 0.355 56.213 55.803 0.090 0.000 0.943 36 Q CB 0.346 29.127 28.738 0.073 0.000 1.064 36 Q HN 0.309 nan 8.270 nan 0.000 0.511 37 Y N -2.368 117.927 120.300 -0.008 0.000 2.652 37 Y HA 0.270 4.820 4.550 -0.000 0.000 0.274 37 Y C 0.649 176.555 175.900 0.011 0.000 1.148 37 Y CA 0.079 58.130 58.100 -0.082 0.000 1.219 37 Y CB 0.563 38.883 38.460 -0.233 0.000 1.337 37 Y HN 0.074 nan 8.280 nan 0.000 0.490 38 F N -0.271 119.734 119.950 0.091 0.000 2.537 38 F HA 0.323 4.850 4.527 -0.000 0.000 0.275 38 F C 1.537 177.336 175.800 -0.001 0.000 0.947 38 F CA -0.046 57.963 58.000 0.015 0.000 1.238 38 F CB -0.191 38.866 39.000 0.095 0.000 1.071 38 F HN -0.024 nan 8.300 nan 0.000 0.749 39 G N 1.170 110.113 108.800 0.238 0.000 2.227 39 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.250 39 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.250 39 G C 0.309 175.251 174.900 0.071 0.000 0.910 39 G CA 0.249 45.419 45.100 0.118 0.000 0.922 39 G HN 0.531 nan 8.290 nan 0.000 0.385 40 R N 0.567 121.089 120.500 0.036 0.000 3.527 40 R HA -0.146 4.194 4.340 -0.000 0.000 0.288 40 R C 0.557 176.859 176.300 0.003 0.000 1.146 40 R CA 1.153 57.262 56.100 0.015 0.000 0.778 40 R CB -1.125 29.185 30.300 0.018 0.000 1.289 40 R HN 0.734 nan 8.270 nan 0.000 0.454 41 E N -1.698 118.495 120.200 -0.011 0.000 3.158 41 E HA 0.297 4.647 4.350 -0.000 0.000 0.260 41 E C 1.533 178.097 176.600 -0.060 0.000 0.630 41 E CA 0.495 56.873 56.400 -0.035 0.000 1.795 41 E CB 0.262 29.928 29.700 -0.056 0.000 1.938 41 E HN 0.163 nan 8.360 nan 0.000 0.442 42 T N -1.928 112.572 114.554 -0.090 0.000 2.770 42 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 42 T C 0.884 175.529 174.700 -0.092 0.000 1.039 42 T CA 0.853 62.903 62.100 -0.084 0.000 1.142 42 T CB 0.022 68.835 68.868 -0.090 0.000 0.868 42 T HN 0.407 nan 8.240 nan 0.000 0.435 43 A N 1.073 123.812 122.820 -0.136 0.000 2.904 43 A HA 0.444 4.764 4.320 -0.000 0.000 0.213 43 A C 0.512 177.984 177.584 -0.186 0.000 1.506 43 A CA -0.651 51.311 52.037 -0.125 0.000 1.486 43 A CB -0.275 18.666 19.000 -0.098 0.000 1.093 43 A HN 0.385 nan 8.150 nan 0.000 0.805 44 R N -0.154 120.196 120.500 -0.249 0.000 2.845 44 R HA 0.215 4.555 4.340 -0.000 0.000 0.220 44 R C 0.577 176.779 176.300 -0.164 0.000 1.528 44 R CA 0.584 56.468 56.100 -0.360 0.000 1.374 44 R CB -1.389 28.626 30.300 -0.475 0.000 1.104 44 R HN 0.596 nan 8.270 nan 0.000 0.510 45 M N -0.140 119.388 119.600 -0.121 0.000 2.495 45 M HA 0.060 4.540 4.480 -0.000 0.000 0.237 45 M C 1.129 177.378 176.300 -0.085 0.000 1.131 45 M CA 0.151 55.410 55.300 -0.069 0.000 1.032 45 M CB 0.481 33.052 32.600 -0.049 0.000 1.513 45 M HN 0.233 nan 8.290 nan 0.000 0.488 46 V N -2.352 117.485 119.914 -0.128 0.000 2.535 46 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 46 V C 2.198 178.198 176.094 -0.158 0.000 1.045 46 V CA 1.092 63.293 62.300 -0.165 0.000 1.058 46 V CB -1.368 30.345 31.823 -0.183 0.000 0.689 46 V HN 0.353 nan 8.190 nan 0.000 0.461 47 V N 1.618 121.479 119.914 -0.089 0.000 2.332 47 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 47 V C 2.668 178.742 176.094 -0.032 0.000 1.055 47 V CA 2.502 64.788 62.300 -0.023 0.000 1.038 47 V CB -1.462 30.428 31.823 0.111 0.000 0.651 47 V HN 0.761 nan 8.190 nan 0.000 0.450 48 R N 0.302 120.790 120.500 -0.020 0.000 2.359 48 R HA 0.220 4.560 4.340 -0.000 0.000 0.231 48 R C 1.998 178.281 176.300 -0.028 0.000 0.913 48 R CA 0.414 56.508 56.100 -0.010 0.000 1.075 48 R CB -0.282 30.027 30.300 0.016 0.000 1.087 48 R HN 0.635 nan 8.270 nan 0.000 0.515 49 Q N 2.346 122.101 119.800 -0.074 0.000 1.993 49 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 49 Q C -0.596 175.388 176.000 -0.027 0.000 0.984 49 Q CA 1.519 57.279 55.803 -0.072 0.000 0.837 49 Q CB -0.582 28.059 28.738 -0.162 0.000 0.902 49 Q HN 0.261 nan 8.270 nan 0.000 0.423 50 P HA -0.143 nan 4.420 nan 0.000 0.220 50 P C 1.276 178.614 177.300 0.063 0.000 1.148 50 P CA 0.886 64.019 63.100 0.056 0.000 0.803 50 P CB 0.015 31.711 31.700 -0.007 0.000 0.782 51 L N 0.825 122.061 121.223 0.022 0.000 1.943 51 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 51 L C 2.702 179.595 176.870 0.039 0.000 1.074 51 L CA 2.020 56.877 54.840 0.028 0.000 0.759 51 L CB -2.003 40.067 42.059 0.018 0.000 0.888 51 L HN -0.032 nan 8.230 nan 0.000 0.433 52 E N -0.452 119.769 120.200 0.035 0.000 2.153 52 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 52 E C 2.180 178.809 176.600 0.049 0.000 0.988 52 E CA 0.489 56.911 56.400 0.037 0.000 0.811 52 E CB -0.290 29.429 29.700 0.031 0.000 0.746 52 E HN 0.247 nan 8.360 nan 0.000 0.466 53 L N 1.098 122.363 121.223 0.069 0.000 2.211 53 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 53 L C 1.506 178.415 176.870 0.064 0.000 1.092 53 L CA 1.745 56.639 54.840 0.090 0.000 0.767 53 L CB -0.268 41.889 42.059 0.164 0.000 0.894 53 L HN 0.103 nan 8.230 nan 0.000 0.437 54 V N -3.013 116.935 119.914 0.057 0.000 2.771 54 V HA 0.368 4.488 4.120 -0.000 0.000 0.355 54 V C -0.659 175.459 176.094 0.040 0.000 1.289 54 V CA -0.978 61.349 62.300 0.044 0.000 1.231 54 V CB 0.040 31.890 31.823 0.045 0.000 1.396 54 V HN 0.365 nan 8.190 nan 0.000 0.628 55 D N 1.474 121.896 120.400 0.037 0.000 4.621 55 D HA -0.166 4.474 4.640 -0.000 0.000 0.241 55 D C -0.065 176.257 176.300 0.036 0.000 1.065 55 D CA 1.406 55.426 54.000 0.033 0.000 1.247 55 D CB -0.281 40.537 40.800 0.031 0.000 0.793 55 D HN 0.761 nan 8.370 nan 0.000 0.391 56 M N -1.142 118.478 119.600 0.033 0.000 2.325 56 M HA 0.674 5.154 4.480 -0.000 0.000 0.220 56 M C 1.595 177.911 176.300 0.027 0.000 0.728 56 M CA -0.144 55.174 55.300 0.031 0.000 1.790 56 M CB 0.016 32.634 32.600 0.029 0.000 1.150 56 M HN 0.106 nan 8.290 nan 0.000 0.887 57 V N -0.897 119.031 119.914 0.025 0.000 0.665 57 V HA -0.390 3.730 4.120 -0.000 0.000 0.092 57 V C 1.571 177.677 176.094 0.021 0.000 1.146 57 V CA 2.340 64.654 62.300 0.023 0.000 3.179 57 V CB -2.311 29.525 31.823 0.022 0.000 0.385 57 V HN 0.957 nan 8.190 nan 0.000 0.368 58 E N 1.082 121.294 120.200 0.021 0.000 2.505 58 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 58 E C 1.384 177.998 176.600 0.023 0.000 1.111 58 E CA 0.795 57.207 56.400 0.020 0.000 0.887 58 E CB 0.082 29.794 29.700 0.020 0.000 0.913 58 E HN 0.744 nan 8.360 nan 0.000 0.517 59 K N 0.567 120.981 120.400 0.024 0.000 2.218 59 K HA 0.093 4.413 4.320 -0.000 0.000 0.222 59 K C 0.977 177.582 176.600 0.008 0.000 1.030 59 K CA 0.389 56.692 56.287 0.027 0.000 0.946 59 K CB 0.229 32.751 32.500 0.037 0.000 1.000 59 K HN 0.081 nan 8.250 nan 0.000 0.461 60 L N -1.739 119.483 121.223 -0.003 0.000 2.161 60 L HA 0.556 4.896 4.340 -0.000 0.000 0.248 60 L C -0.550 176.322 176.870 0.003 0.000 1.088 60 L CA -0.925 53.900 54.840 -0.024 0.000 0.987 60 L CB 0.265 42.274 42.059 -0.084 0.000 1.563 60 L HN 0.040 nan 8.230 nan 0.000 0.472 61 D N 0.218 120.626 120.400 0.013 0.000 2.269 61 D HA 0.505 5.145 4.640 -0.000 0.000 0.244 61 D C -1.697 174.650 176.300 0.078 0.000 0.992 61 D CA -0.274 53.752 54.000 0.043 0.000 0.894 61 D CB 1.894 42.717 40.800 0.038 0.000 1.248 61 D HN 0.402 nan 8.370 nan 0.000 0.468 62 L N 3.544 124.826 121.223 0.099 0.000 2.404 62 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 62 L C -1.029 175.965 176.870 0.207 0.000 0.980 62 L CA -0.807 54.108 54.840 0.125 0.000 0.836 62 L CB 0.600 42.700 42.059 0.069 0.000 1.238 62 L HN 0.462 nan 8.230 nan 0.000 0.408 63 Y N 4.816 125.179 120.300 0.106 0.000 2.555 63 Y HA 0.601 5.151 4.550 -0.000 0.000 0.326 63 Y C -0.234 175.762 175.900 0.161 0.000 0.984 63 Y CA -0.916 57.259 58.100 0.126 0.000 1.298 63 Y CB 0.806 39.357 38.460 0.152 0.000 1.094 63 Y HN 0.507 nan 8.280 nan 0.000 0.500 64 I N 3.901 124.366 120.570 -0.174 0.000 2.664 64 I HA 0.510 4.680 4.170 -0.000 0.000 0.308 64 I C -0.130 175.758 176.117 -0.382 0.000 0.984 64 I CA -0.689 60.465 61.300 -0.243 0.000 1.213 64 I CB 1.732 39.632 38.000 -0.166 0.000 1.379 64 I HN 0.450 nan 8.210 nan 0.000 0.501 65 T N 3.240 117.631 114.554 -0.271 0.000 3.233 65 T HA 0.236 4.586 4.350 -0.000 0.000 0.324 65 T C -0.672 173.933 174.700 -0.158 0.000 0.992 65 T CA -0.239 61.722 62.100 -0.232 0.000 1.414 65 T CB 0.763 69.538 68.868 -0.155 0.000 0.935 65 T HN 0.333 nan 8.240 nan 0.000 0.544 66 V N 2.784 122.585 119.914 -0.187 0.000 2.834 66 V HA 0.871 4.991 4.120 -0.000 0.000 0.313 66 V C -1.062 174.968 176.094 -0.107 0.000 1.060 66 V CA -0.744 61.483 62.300 -0.122 0.000 0.989 66 V CB 1.503 33.265 31.823 -0.101 0.000 1.041 66 V HN 0.816 nan 8.190 nan 0.000 0.459 67 K N 3.555 123.931 120.400 -0.040 0.000 2.911 67 K HA 0.517 4.837 4.320 -0.000 0.000 0.239 67 K C -0.680 175.929 176.600 0.016 0.000 1.371 67 K CA -0.207 56.072 56.287 -0.013 0.000 0.872 67 K CB 0.514 33.000 32.500 -0.023 0.000 1.322 67 K HN 1.198 nan 8.250 nan 0.000 0.527 68 G N 0.417 109.239 108.800 0.036 0.000 2.657 68 G HA2 0.598 4.558 3.960 -0.000 0.000 0.303 68 G HA3 0.598 4.558 3.960 -0.000 0.000 0.303 68 G C -0.075 174.858 174.900 0.055 0.000 1.457 68 G CA 0.190 45.314 45.100 0.039 0.000 0.982 68 G HN 0.914 nan 8.290 nan 0.000 0.583 69 G N -0.315 108.515 108.800 0.050 0.000 2.796 69 G HA2 0.461 4.421 3.960 -0.000 0.000 0.571 69 G HA3 0.461 4.421 3.960 -0.000 0.000 0.571 69 G C 0.623 175.566 174.900 0.072 0.000 1.370 69 G CA 0.137 45.269 45.100 0.052 0.000 0.856 69 G HN 1.978 nan 8.290 nan 0.000 0.538 70 G N -1.319 107.519 108.800 0.063 0.000 2.525 70 G HA2 0.624 4.584 3.960 -0.000 0.000 0.287 70 G HA3 0.624 4.584 3.960 -0.000 0.000 0.287 70 G C 1.402 176.373 174.900 0.119 0.000 1.350 70 G CA 0.147 45.290 45.100 0.072 0.000 1.039 70 G HN 0.951 nan 8.290 nan 0.000 0.513 71 I N 0.345 120.986 120.570 0.118 0.000 2.065 71 I HA -0.286 3.884 4.170 -0.000 0.000 0.236 71 I C 3.122 179.255 176.117 0.027 0.000 1.028 71 I CA 2.293 63.691 61.300 0.163 0.000 1.299 71 I CB -0.887 37.133 38.000 0.034 0.000 1.015 71 I HN 0.427 nan 8.210 nan 0.000 0.396 72 S N 0.545 116.219 115.700 -0.044 0.000 2.389 72 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 72 S C 2.177 176.758 174.600 -0.033 0.000 1.048 72 S CA 1.783 59.937 58.200 -0.077 0.000 1.117 72 S CB -1.472 61.697 63.200 -0.053 0.000 1.020 72 S HN 0.683 nan 8.310 nan 0.000 0.430 73 G N 0.528 109.335 108.800 0.012 0.000 2.433 73 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 73 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 73 G C 1.295 176.239 174.900 0.075 0.000 1.186 73 G CA 1.094 46.211 45.100 0.027 0.000 0.779 73 G HN 0.547 nan 8.290 nan 0.000 0.543 74 Q N 0.078 119.968 119.800 0.149 0.000 2.197 74 Q HA -0.048 4.292 4.340 -0.000 0.000 0.207 74 Q C 2.633 178.830 176.000 0.329 0.000 0.984 74 Q CA 1.693 57.638 55.803 0.237 0.000 0.869 74 Q CB -0.269 28.666 28.738 0.329 0.000 0.906 74 Q HN 0.463 nan 8.270 nan 0.000 0.426 75 A N -0.586 122.407 122.820 0.287 0.000 1.975 75 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 75 A C 2.143 179.744 177.584 0.029 0.000 1.170 75 A CA 1.010 53.131 52.037 0.139 0.000 0.656 75 A CB -0.676 18.068 19.000 -0.426 0.000 0.821 75 A HN 0.539 nan 8.150 nan 0.000 0.449 76 G N -0.446 108.353 108.800 -0.001 0.000 2.421 76 G HA2 0.114 4.074 3.960 -0.000 0.000 0.217 76 G HA3 0.114 4.074 3.960 -0.000 0.000 0.217 76 G C 1.645 176.547 174.900 0.004 0.000 1.143 76 G CA 1.186 46.268 45.100 -0.030 0.000 0.784 76 G HN 0.667 nan 8.290 nan 0.000 0.541 77 A N 1.129 123.972 122.820 0.038 0.000 1.855 77 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 77 A C 2.363 179.980 177.584 0.055 0.000 1.191 77 A CA 1.226 53.296 52.037 0.055 0.000 0.613 77 A CB -0.419 18.611 19.000 0.051 0.000 0.829 77 A HN 0.332 nan 8.150 nan 0.000 0.442 78 I N -0.897 119.698 120.570 0.043 0.000 2.151 78 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 78 I C 2.743 178.848 176.117 -0.020 0.000 1.080 78 I CA 1.961 63.263 61.300 0.004 0.000 1.339 78 I CB -0.414 37.617 38.000 0.053 0.000 1.039 78 I HN 0.366 nan 8.210 nan 0.000 0.409 79 R N -0.146 120.340 120.500 -0.024 0.000 2.117 79 R HA -0.268 4.072 4.340 -0.000 0.000 0.243 79 R C 2.461 178.745 176.300 -0.026 0.000 1.143 79 R CA 1.879 57.924 56.100 -0.091 0.000 0.968 79 R CB -0.312 29.875 30.300 -0.188 0.000 0.863 79 R HN 0.406 nan 8.270 nan 0.000 0.444 80 H N -0.914 118.107 119.070 -0.083 0.000 2.363 80 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 80 H C 1.803 177.091 175.328 -0.068 0.000 1.074 80 H CA 1.848 57.869 56.048 -0.045 0.000 1.354 80 H CB -0.490 29.255 29.762 -0.028 0.000 1.397 80 H HN 0.321 nan 8.280 nan 0.000 0.516 81 G N 0.433 109.171 108.800 -0.104 0.000 2.418 81 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 81 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 81 G C 1.822 176.583 174.900 -0.231 0.000 1.158 81 G CA 0.969 45.923 45.100 -0.245 0.000 0.771 81 G HN 0.426 nan 8.290 nan 0.000 0.545 82 I N 0.330 120.811 120.570 -0.148 0.000 2.113 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 82 I C 2.979 179.052 176.117 -0.073 0.000 1.070 82 I CA 1.685 62.921 61.300 -0.106 0.000 1.332 82 I CB -0.710 37.248 38.000 -0.069 0.000 1.044 82 I HN 0.209 nan 8.210 nan 0.000 0.402 83 T N 0.096 114.626 114.554 -0.040 0.000 2.778 83 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 83 T C 2.029 176.713 174.700 -0.028 0.000 1.050 83 T CA 1.780 63.897 62.100 0.028 0.000 1.137 83 T CB -0.146 68.812 68.868 0.150 0.000 0.860 83 T HN 0.124 nan 8.240 nan 0.000 0.468 84 R N 0.313 120.738 120.500 -0.125 0.000 2.090 84 R HA 0.250 4.590 4.340 -0.000 0.000 0.228 84 R C 2.598 178.837 176.300 -0.101 0.000 1.110 84 R CA 1.389 57.392 56.100 -0.162 0.000 0.973 84 R CB -0.788 29.333 30.300 -0.298 0.000 0.869 84 R HN 0.456 nan 8.270 nan 0.000 0.440 85 A N 0.543 123.296 122.820 -0.112 0.000 1.845 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 85 A C 1.764 179.339 177.584 -0.015 0.000 1.195 85 A CA 1.254 53.256 52.037 -0.059 0.000 0.616 85 A CB -0.683 18.265 19.000 -0.086 0.000 0.832 85 A HN 0.187 nan 8.150 nan 0.000 0.443 86 L N -1.048 120.161 121.223 -0.023 0.000 2.089 86 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 86 L C 2.562 179.422 176.870 -0.018 0.000 1.079 86 L CA 2.189 57.023 54.840 -0.011 0.000 0.758 86 L CB -1.567 40.503 42.059 0.017 0.000 0.891 86 L HN 0.456 nan 8.230 nan 0.000 0.433 87 M N -0.854 118.738 119.600 -0.013 0.000 2.260 87 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 87 M C 2.160 178.458 176.300 -0.002 0.000 1.066 87 M CA 1.442 56.735 55.300 -0.013 0.000 1.082 87 M CB -0.043 32.552 32.600 -0.009 0.000 1.388 87 M HN 0.273 nan 8.290 nan 0.000 0.419 88 E N -1.312 118.902 120.200 0.024 0.000 2.051 88 E HA -0.206 4.144 4.350 -0.000 0.000 0.189 88 E C 1.681 178.311 176.600 0.051 0.000 0.979 88 E CA 0.931 57.394 56.400 0.104 0.000 0.803 88 E CB -0.137 29.712 29.700 0.248 0.000 0.761 88 E HN 0.523 nan 8.360 nan 0.000 0.451 89 Y N 1.206 121.246 120.300 -0.434 0.000 2.333 89 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 89 Y C 0.016 175.766 175.900 -0.251 0.000 1.144 89 Y CA 1.218 58.886 58.100 -0.719 0.000 1.228 89 Y CB 0.328 38.226 38.460 -0.937 0.000 0.985 89 Y HN -0.149 nan 8.280 nan 0.000 0.542 90 D N -0.122 120.146 120.400 -0.220 0.000 2.470 90 D HA 0.102 4.741 4.640 -0.000 0.000 0.233 90 D C -0.800 175.437 176.300 -0.104 0.000 1.372 90 D CA -0.200 53.663 54.000 -0.229 0.000 0.994 90 D CB 0.660 41.274 40.800 -0.309 0.000 1.377 90 D HN 0.029 nan 8.370 nan 0.000 0.586 91 E N 1.546 121.706 120.200 -0.066 0.000 2.301 91 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 91 E C 0.207 176.785 176.600 -0.037 0.000 1.171 91 E CA 0.092 56.473 56.400 -0.033 0.000 1.142 91 E CB 0.343 30.038 29.700 -0.009 0.000 1.218 91 E HN 0.223 nan 8.360 nan 0.000 0.448 92 S N 0.169 115.837 115.700 -0.053 0.000 2.900 92 S HA 0.069 4.539 4.470 -0.000 0.000 0.253 92 S C 0.571 175.144 174.600 -0.046 0.000 1.029 92 S CA -0.324 57.848 58.200 -0.046 0.000 1.096 92 S CB 0.065 63.233 63.200 -0.053 0.000 1.067 92 S HN 0.206 nan 8.310 nan 0.000 0.610 93 L N -0.598 120.598 121.223 -0.046 0.000 3.014 93 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 93 L C 1.341 178.195 176.870 -0.027 0.000 1.207 93 L CA 0.035 54.853 54.840 -0.037 0.000 1.017 93 L CB -0.399 41.636 42.059 -0.040 0.000 1.360 93 L HN 0.015 nan 8.230 nan 0.000 0.560 94 R N 0.577 121.062 120.500 -0.025 0.000 2.081 94 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 94 R C 1.961 178.245 176.300 -0.027 0.000 1.131 94 R CA 1.696 57.785 56.100 -0.019 0.000 0.960 94 R CB -0.041 30.250 30.300 -0.014 0.000 0.856 94 R HN 0.536 nan 8.270 nan 0.000 0.436 95 S N 0.856 116.538 115.700 -0.031 0.000 2.374 95 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 95 S C 1.528 176.095 174.600 -0.056 0.000 1.037 95 S CA 1.484 59.660 58.200 -0.039 0.000 1.024 95 S CB -0.222 62.957 63.200 -0.034 0.000 0.861 95 S HN 0.394 nan 8.310 nan 0.000 0.456 96 E N 1.582 121.751 120.200 -0.051 0.000 2.012 96 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 96 E C 2.151 178.686 176.600 -0.108 0.000 1.007 96 E CA 0.788 57.150 56.400 -0.064 0.000 0.816 96 E CB -0.776 28.902 29.700 -0.036 0.000 0.762 96 E HN 0.335 nan 8.360 nan 0.000 0.451 97 L N 0.682 121.859 121.223 -0.076 0.000 2.079 97 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 97 L C 2.588 179.327 176.870 -0.219 0.000 1.081 97 L CA 1.479 56.255 54.840 -0.107 0.000 0.752 97 L CB -1.111 40.978 42.059 0.050 0.000 0.896 97 L HN 0.206 nan 8.230 nan 0.000 0.433 98 R N 0.487 120.913 120.500 -0.123 0.000 2.115 98 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 98 R C 2.384 178.588 176.300 -0.160 0.000 1.111 98 R CA 0.897 56.931 56.100 -0.109 0.000 0.976 98 R CB -0.103 30.166 30.300 -0.052 0.000 0.870 98 R HN 0.119 nan 8.270 nan 0.000 0.445 99 K N 0.830 121.130 120.400 -0.167 0.000 2.113 99 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 99 K C 1.519 177.984 176.600 -0.225 0.000 1.047 99 K CA 1.935 58.127 56.287 -0.157 0.000 0.928 99 K CB -0.211 32.211 32.500 -0.130 0.000 0.716 99 K HN 0.298 nan 8.250 nan 0.000 0.446 100 A N -0.218 122.354 122.820 -0.414 0.000 1.878 100 A HA 0.233 4.553 4.320 -0.000 0.000 0.213 100 A C 1.396 178.707 177.584 -0.455 0.000 1.192 100 A CA 1.366 53.058 52.037 -0.574 0.000 0.619 100 A CB -0.185 18.061 19.000 -1.257 0.000 0.837 100 A HN 0.594 nan 8.150 nan 0.000 0.446 101 G N -2.108 106.417 108.800 -0.458 0.000 2.247 101 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.111 101 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.111 101 G C 0.294 175.291 174.900 0.163 0.000 1.045 101 G CA 0.105 45.140 45.100 -0.108 0.000 0.715 101 G HN 0.370 nan 8.290 nan 0.000 0.485 102 F N -0.121 119.854 119.950 0.042 0.000 2.500 102 F HA 0.069 4.596 4.527 -0.000 0.000 0.285 102 F C 2.634 178.531 175.800 0.162 0.000 1.088 102 F CA 0.561 58.609 58.000 0.080 0.000 1.432 102 F CB -0.068 38.965 39.000 0.056 0.000 1.131 102 F HN 0.225 nan 8.300 nan 0.000 0.582 103 V N -0.726 119.347 119.914 0.265 0.000 2.568 103 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 103 V C 1.093 177.366 176.094 0.298 0.000 1.072 103 V CA 1.414 63.830 62.300 0.194 0.000 1.084 103 V CB -1.869 30.004 31.823 0.083 0.000 0.676 103 V HN 0.367 nan 8.190 nan 0.000 0.469 104 T N -0.226 114.465 114.554 0.229 0.000 2.909 104 T HA 0.433 4.783 4.350 -0.000 0.000 0.289 104 T C -0.021 174.674 174.700 -0.008 0.000 1.005 104 T CA -0.765 61.424 62.100 0.148 0.000 1.084 104 T CB 1.800 70.704 68.868 0.059 0.000 0.975 104 T HN 0.544 nan 8.240 nan 0.000 0.509 105 R N 1.295 121.701 120.500 -0.157 0.000 2.500 105 R HA 0.197 4.537 4.340 -0.000 0.000 0.277 105 R C -0.815 175.358 176.300 -0.212 0.000 1.026 105 R CA -0.560 55.253 56.100 -0.478 0.000 1.058 105 R CB 0.888 30.997 30.300 -0.319 0.000 1.078 105 R HN 0.719 nan 8.270 nan 0.000 0.509 106 D N 2.951 123.228 120.400 -0.205 0.000 2.545 106 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 106 D C 0.944 177.203 176.300 -0.069 0.000 1.150 106 D CA 0.164 54.104 54.000 -0.101 0.000 1.046 106 D CB 0.493 41.243 40.800 -0.084 0.000 1.098 106 D HN 0.572 nan 8.370 nan 0.000 0.502 107 A N 3.687 126.476 122.820 -0.052 0.000 1.958 107 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 107 A C 1.216 178.787 177.584 -0.022 0.000 1.178 107 A CA 0.781 52.800 52.037 -0.030 0.000 0.642 107 A CB -0.429 18.560 19.000 -0.017 0.000 0.816 107 A HN 0.610 nan 8.150 nan 0.000 0.453 108 R N 0.684 121.171 120.500 -0.022 0.000 2.816 108 R HA 0.042 4.382 4.340 -0.000 0.000 0.344 108 R C -0.579 175.712 176.300 -0.015 0.000 1.065 108 R CA 0.259 56.350 56.100 -0.016 0.000 0.995 108 R CB -0.183 30.108 30.300 -0.016 0.000 0.984 108 R HN 0.434 nan 8.270 nan 0.000 0.435 109 Q N 1.769 121.563 119.800 -0.011 0.000 2.199 109 Q HA 0.307 4.647 4.340 -0.000 0.000 0.205 109 Q C 0.845 176.842 176.000 -0.006 0.000 1.001 109 Q CA -0.891 54.907 55.803 -0.008 0.000 1.019 109 Q CB 0.844 29.579 28.738 -0.005 0.000 1.132 109 Q HN 0.376 nan 8.270 nan 0.000 0.530 110 V N 0.280 120.192 119.914 -0.003 0.000 3.816 110 V HA 0.023 4.143 4.120 -0.000 0.000 0.281 110 V C 0.242 176.335 176.094 -0.002 0.000 1.027 110 V CA -0.009 62.289 62.300 -0.003 0.000 1.032 110 V CB 0.242 32.065 31.823 -0.001 0.000 1.226 110 V HN 0.682 nan 8.190 nan 0.000 0.448 111 E N -0.184 120.015 120.200 -0.002 0.000 2.288 111 E HA 0.512 4.862 4.350 -0.000 0.000 0.268 111 E C -0.652 175.948 176.600 -0.000 0.000 0.885 111 E CA -0.869 55.530 56.400 -0.001 0.000 0.767 111 E CB 1.483 31.181 29.700 -0.002 0.000 1.220 111 E HN 0.634 nan 8.360 nan 0.000 0.427 112 R N 2.440 122.940 120.500 0.001 0.000 2.297 112 R HA 0.409 4.749 4.340 -0.000 0.000 0.308 112 R C 0.059 176.359 176.300 0.001 0.000 1.029 112 R CA -0.905 55.196 56.100 0.001 0.000 0.929 112 R CB 1.127 31.428 30.300 0.002 0.000 1.046 112 R HN 0.293 nan 8.270 nan 0.000 0.461 113 K N 2.563 122.963 120.400 0.001 0.000 2.336 113 K HA 0.030 4.350 4.320 -0.000 0.000 0.262 113 K C -0.769 175.833 176.600 0.002 0.000 0.992 113 K CA 0.161 56.448 56.287 0.000 0.000 0.927 113 K CB 0.587 33.086 32.500 -0.001 0.000 0.956 113 K HN 0.666 nan 8.250 nan 0.000 0.495 114 K N 1.775 122.176 120.400 0.002 0.000 2.422 114 K HA 0.208 4.528 4.320 -0.000 0.000 0.251 114 K C -1.028 175.576 176.600 0.006 0.000 0.933 114 K CA -0.949 55.341 56.287 0.005 0.000 0.798 114 K CB 2.278 34.782 32.500 0.006 0.000 1.238 114 K HN 0.375 nan 8.250 nan 0.000 0.428 115 V N 2.014 121.932 119.914 0.008 0.000 2.901 115 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 115 V C 1.085 177.186 176.094 0.013 0.000 1.084 115 V CA 2.296 64.601 62.300 0.009 0.000 1.184 115 V CB 0.205 32.033 31.823 0.009 0.000 0.941 115 V HN 1.062 nan 8.190 nan 0.000 0.493 116 G N 4.164 112.973 108.800 0.015 0.000 2.454 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 116 G C 0.198 175.110 174.900 0.020 0.000 1.138 116 G CA 0.328 45.442 45.100 0.023 0.000 0.667 116 G HN 0.912 nan 8.290 nan 0.000 0.512 117 L N -0.484 120.746 121.223 0.012 0.000 2.600 117 L HA 0.604 4.944 4.340 -0.000 0.000 0.221 117 L C 1.959 178.825 176.870 -0.006 0.000 1.197 117 L CA -0.296 54.545 54.840 0.002 0.000 0.838 117 L CB 0.347 42.406 42.059 0.001 0.000 1.474 117 L HN 0.199 nan 8.230 nan 0.000 0.514 118 R N -0.192 120.298 120.500 -0.016 0.000 2.394 118 R HA 0.174 4.514 4.340 -0.000 0.000 0.220 118 R C 0.193 176.484 176.300 -0.015 0.000 0.887 118 R CA 0.321 56.411 56.100 -0.018 0.000 1.034 118 R CB 0.705 30.988 30.300 -0.029 0.000 1.179 118 R HN 0.557 nan 8.270 nan 0.000 0.561 119 K N -0.355 120.037 120.400 -0.014 0.000 3.446 119 K HA 0.176 4.496 4.320 -0.000 0.000 0.168 119 K C -0.426 176.168 176.600 -0.009 0.000 1.108 119 K CA 0.598 56.878 56.287 -0.011 0.000 0.738 119 K CB 0.503 32.994 32.500 -0.015 0.000 0.912 119 K HN 0.127 nan 8.250 nan 0.000 0.541 120 A N 0.039 122.856 122.820 -0.005 0.000 4.320 120 A HA -0.322 3.998 4.320 -0.000 0.000 0.253 120 A C 1.350 178.932 177.584 -0.002 0.000 0.699 120 A CA 2.291 54.327 52.037 -0.003 0.000 1.188 120 A CB -0.837 18.161 19.000 -0.003 0.000 1.126 120 A HN 0.538 nan 8.150 nan 0.000 0.699 121 R N -1.722 118.775 120.500 -0.006 0.000 3.062 121 R HA 0.255 4.595 4.340 -0.000 0.000 0.161 121 R C 0.758 177.050 176.300 -0.013 0.000 0.778 121 R CA 0.678 56.774 56.100 -0.006 0.000 1.168 121 R CB 0.111 30.407 30.300 -0.006 0.000 1.618 121 R HN 0.568 nan 8.270 nan 0.000 0.566 122 R N 2.313 122.801 120.500 -0.021 0.000 2.543 122 R HA 0.056 4.396 4.340 -0.000 0.000 0.348 122 R C -0.745 175.528 176.300 -0.046 0.000 0.981 122 R CA 0.241 56.320 56.100 -0.035 0.000 1.019 122 R CB 0.168 30.446 30.300 -0.037 0.000 0.944 122 R HN 0.027 nan 8.270 nan 0.000 0.425 123 R N 5.489 125.954 120.500 -0.058 0.000 2.441 123 R HA 0.250 4.590 4.340 -0.000 0.000 0.284 123 R C -1.920 174.283 176.300 -0.162 0.000 1.070 123 R CA -1.767 54.289 56.100 -0.074 0.000 1.047 123 R CB 0.454 30.731 30.300 -0.040 0.000 1.016 123 R HN 0.585 nan 8.270 nan 0.000 0.477 124 P HA -0.056 nan 4.420 nan 0.000 0.268 124 P C -0.864 176.128 177.300 -0.513 0.000 1.204 124 P CA -0.076 62.893 63.100 -0.218 0.000 0.768 124 P CB 0.619 32.256 31.700 -0.105 0.000 0.842 125 Q N 1.975 121.507 119.800 -0.447 0.000 2.368 125 Q HA 0.415 4.755 4.340 -0.000 0.000 0.237 125 Q C -0.889 174.799 176.000 -0.521 0.000 0.987 125 Q CA -0.190 55.241 55.803 -0.619 0.000 0.896 125 Q CB 0.248 28.819 28.738 -0.278 0.000 1.241 125 Q HN 0.438 nan 8.270 nan 0.000 0.485 126 F N -0.759 119.191 119.950 -0.001 0.000 2.599 126 F HA 0.438 4.965 4.527 -0.000 0.000 0.367 126 F C 0.412 176.211 175.800 -0.001 0.000 1.517 126 F CA -1.328 56.671 58.000 -0.000 0.000 1.090 126 F CB -0.559 38.441 39.000 -0.000 0.000 1.758 126 F HN 0.557 nan 8.300 nan 0.000 0.550 127 S N -0.071 115.738 115.700 0.181 0.000 2.429 127 S HA -0.318 4.152 4.470 -0.000 0.000 0.251 127 S C 1.132 175.808 174.600 0.125 0.000 1.104 127 S CA 2.112 60.389 58.200 0.127 0.000 1.130 127 S CB -0.218 63.020 63.200 0.063 0.000 1.000 127 S HN 0.476 nan 8.310 nan 0.000 0.449 128 K N 2.157 122.625 120.400 0.114 0.000 2.292 128 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 128 K C -0.184 176.442 176.600 0.043 0.000 1.062 128 K CA -0.181 56.146 56.287 0.066 0.000 0.916 128 K CB 0.403 32.930 32.500 0.045 0.000 1.166 128 K HN 0.079 nan 8.250 nan 0.000 0.458 129 R N 0.000 120.501 120.500 0.002 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 129 R CB 0.000 30.185 30.300 -0.192 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535