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 2vho_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 0.000 175.136 175.510 -0.623 0.000 1.280 3 N CA 0.000 52.881 53.050 -0.282 0.000 0.885 3 N CB 0.000 38.388 38.487 -0.166 0.000 1.341 4 Q N -0.451 118.882 119.800 -0.779 0.000 2.389 4 Q HA 0.561 4.901 4.340 -0.000 0.000 0.277 4 Q C -1.868 173.686 176.000 -0.742 0.000 1.082 4 Q CA -0.727 54.598 55.803 -0.798 0.000 0.810 4 Q CB 1.997 30.572 28.738 -0.273 0.000 1.374 4 Q HN 0.243 nan 8.270 nan 0.000 0.422 5 Y N 1.256 121.643 120.300 0.145 0.000 2.504 5 Y HA 0.631 5.181 4.550 -0.000 0.000 0.344 5 Y C -1.268 174.763 175.900 0.217 0.000 1.023 5 Y CA -1.077 57.108 58.100 0.142 0.000 1.020 5 Y CB 1.802 40.314 38.460 0.087 0.000 1.282 5 Y HN 0.641 nan 8.280 nan 0.000 0.454 6 Y N 0.496 120.869 120.300 0.122 0.000 2.521 6 Y HA 0.800 5.350 4.550 -0.000 0.000 0.332 6 Y C -1.139 174.705 175.900 -0.093 0.000 1.121 6 Y CA -0.932 57.114 58.100 -0.089 0.000 1.037 6 Y CB 2.026 40.284 38.460 -0.337 0.000 1.330 6 Y HN 0.851 nan 8.280 nan 0.000 0.452 7 G N 2.384 110.680 108.800 -0.840 0.000 2.574 7 G HA2 0.488 4.448 3.960 -0.000 0.000 0.299 7 G HA3 0.488 4.448 3.960 -0.000 0.000 0.299 7 G C -0.474 173.932 174.900 -0.823 0.000 1.298 7 G CA -0.388 44.237 45.100 -0.792 0.000 0.952 7 G HN 0.735 nan 8.290 nan 0.000 0.477 8 T N 0.150 114.390 114.554 -0.524 0.000 4.399 8 T HA 0.404 4.754 4.350 -0.000 0.000 0.207 8 T C 1.128 175.795 174.700 -0.054 0.000 0.948 8 T CA 1.440 63.407 62.100 -0.223 0.000 2.140 8 T CB -0.669 68.154 68.868 -0.074 0.000 1.283 8 T HN 2.099 nan 8.240 nan 0.000 0.301 9 G N 1.659 110.510 108.800 0.084 0.000 3.199 9 G HA2 0.207 4.167 3.960 -0.000 0.000 0.680 9 G HA3 0.207 4.167 3.960 -0.000 0.000 0.680 9 G C -0.662 174.284 174.900 0.076 0.000 1.197 9 G CA -0.478 44.708 45.100 0.143 0.000 1.143 9 G HN 0.781 nan 8.290 nan 0.000 0.492 10 R N 0.542 121.058 120.500 0.027 0.000 2.739 10 R HA 0.957 5.297 4.340 -0.000 0.000 0.271 10 R C -0.514 175.746 176.300 -0.067 0.000 1.010 10 R CA -1.323 54.770 56.100 -0.012 0.000 0.897 10 R CB 1.866 32.162 30.300 -0.008 0.000 1.236 10 R HN 1.397 nan 8.270 nan 0.000 0.466 11 R N 0.971 121.451 120.500 -0.032 0.000 4.264 11 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 11 R C -1.593 174.702 176.300 -0.009 0.000 1.051 11 R CA -0.930 55.146 56.100 -0.039 0.000 1.332 11 R CB 0.633 30.907 30.300 -0.044 0.000 1.251 11 R HN 0.796 nan 8.270 nan 0.000 0.538 12 K N 3.467 123.859 120.400 -0.013 0.000 4.868 12 K HA -0.213 4.107 4.320 -0.000 0.000 0.324 12 K C -0.190 176.414 176.600 0.007 0.000 0.971 12 K CA 1.174 57.459 56.287 -0.002 0.000 1.034 12 K CB -1.205 31.296 32.500 0.001 0.000 1.672 12 K HN 1.759 nan 8.250 nan 0.000 0.426 13 S N -1.356 114.347 115.700 0.005 0.000 3.419 13 S HA -0.247 4.223 4.470 -0.000 0.000 0.350 13 S C 0.001 174.614 174.600 0.022 0.000 1.128 13 S CA 1.632 59.839 58.200 0.012 0.000 0.999 13 S CB -1.017 62.191 63.200 0.013 0.000 0.923 13 S HN 0.496 nan 8.310 nan 0.000 0.522 14 S N 0.532 116.246 115.700 0.024 0.000 2.648 14 S HA 0.982 5.452 4.470 -0.000 0.000 0.305 14 S C -0.157 174.463 174.600 0.034 0.000 1.094 14 S CA -0.211 58.012 58.200 0.038 0.000 0.983 14 S CB 1.947 65.177 63.200 0.051 0.000 1.101 14 S HN 1.840 nan 8.310 nan 0.000 0.514 15 A N 0.444 123.290 122.820 0.043 0.000 2.580 15 A HA 0.737 5.057 4.320 -0.000 0.000 0.301 15 A C -1.108 176.502 177.584 0.044 0.000 1.054 15 A CA -0.229 51.834 52.037 0.042 0.000 0.751 15 A CB 0.380 19.404 19.000 0.039 0.000 1.275 15 A HN 1.223 nan 8.150 nan 0.000 0.403 16 A N 1.613 124.458 122.820 0.043 0.000 2.485 16 A HA 0.975 5.295 4.320 -0.000 0.000 0.292 16 A C -0.654 176.964 177.584 0.057 0.000 1.147 16 A CA -0.848 51.207 52.037 0.030 0.000 0.750 16 A CB 1.352 20.355 19.000 0.005 0.000 1.331 16 A HN 0.901 nan 8.150 nan 0.000 0.419 17 R N 0.856 121.384 120.500 0.047 0.000 2.472 17 R HA 0.459 4.799 4.340 -0.000 0.000 0.294 17 R C -1.666 174.615 176.300 -0.033 0.000 1.243 17 R CA -0.437 55.734 56.100 0.119 0.000 1.023 17 R CB 1.367 31.672 30.300 0.007 0.000 1.157 17 R HN 0.338 nan 8.270 nan 0.000 0.530 18 V N 4.365 124.297 119.914 0.030 0.000 2.383 18 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 18 V C -0.235 175.854 176.094 -0.008 0.000 1.036 18 V CA -0.314 61.982 62.300 -0.007 0.000 0.889 18 V CB 0.449 32.266 31.823 -0.010 0.000 0.985 18 V HN 0.436 nan 8.190 nan 0.000 0.459 19 F N 5.045 125.124 119.950 0.215 0.000 2.470 19 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 19 F C -0.034 175.875 175.800 0.182 0.000 1.072 19 F CA -0.874 57.257 58.000 0.218 0.000 0.989 19 F CB 1.782 40.906 39.000 0.206 0.000 1.193 19 F HN 0.228 nan 8.300 nan 0.000 0.481 20 I N 2.761 123.564 120.570 0.389 0.000 2.563 20 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 20 I C -0.634 175.617 176.117 0.222 0.000 1.123 20 I CA -0.450 61.034 61.300 0.307 0.000 1.059 20 I CB 1.647 39.871 38.000 0.373 0.000 1.229 20 I HN 0.416 nan 8.210 nan 0.000 0.442 21 K N 6.181 126.673 120.400 0.154 0.000 2.238 21 K HA 0.632 4.952 4.320 -0.000 0.000 0.239 21 K C -2.582 174.094 176.600 0.126 0.000 0.987 21 K CA -1.874 54.444 56.287 0.051 0.000 0.857 21 K CB 1.985 34.482 32.500 -0.005 0.000 1.154 21 K HN 0.165 nan 8.250 nan 0.000 0.439 22 P HA -0.024 nan 4.420 nan 0.000 0.263 22 P C 0.267 177.631 177.300 0.106 0.000 1.195 22 P CA 0.606 63.783 63.100 0.127 0.000 0.762 22 P CB 0.167 31.899 31.700 0.053 0.000 0.799 23 G N 4.387 113.267 108.800 0.134 0.000 2.806 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 23 G C -0.560 174.382 174.900 0.070 0.000 1.387 23 G CA -0.039 45.115 45.100 0.089 0.000 0.884 23 G HN 0.812 nan 8.290 nan 0.000 0.560 24 N N -1.767 116.963 118.700 0.051 0.000 2.590 24 N HA -0.084 4.656 4.740 -0.000 0.000 0.273 24 N C 1.228 176.766 175.510 0.047 0.000 1.210 24 N CA 1.129 54.204 53.050 0.040 0.000 0.676 24 N CB -1.004 37.502 38.487 0.032 0.000 0.881 24 N HN 1.696 nan 8.380 nan 0.000 0.550 25 G N 1.122 109.947 108.800 0.041 0.000 2.527 25 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 25 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 25 G C 0.852 175.777 174.900 0.042 0.000 1.117 25 G CA 0.802 45.926 45.100 0.041 0.000 0.759 25 G HN 0.676 nan 8.290 nan 0.000 0.556 26 K N -0.233 120.192 120.400 0.041 0.000 2.323 26 K HA 0.211 4.531 4.320 -0.000 0.000 0.259 26 K C -0.605 176.025 176.600 0.051 0.000 0.993 26 K CA 0.268 56.580 56.287 0.042 0.000 0.866 26 K CB 0.650 33.174 32.500 0.040 0.000 0.997 26 K HN 0.131 nan 8.250 nan 0.000 0.524 27 I N 0.219 120.816 120.570 0.046 0.000 2.571 27 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 27 I C -1.418 174.719 176.117 0.033 0.000 1.115 27 I CA -1.131 60.194 61.300 0.041 0.000 1.045 27 I CB 2.421 40.433 38.000 0.020 0.000 1.238 27 I HN 0.341 nan 8.210 nan 0.000 0.424 28 V N 6.674 126.609 119.914 0.035 0.000 2.752 28 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 28 V C -0.703 175.303 176.094 -0.147 0.000 1.133 28 V CA -0.584 61.718 62.300 0.002 0.000 0.919 28 V CB 2.396 34.279 31.823 0.100 0.000 1.026 28 V HN 0.660 nan 8.190 nan 0.000 0.429 29 I N 1.518 121.940 120.570 -0.246 0.000 2.499 29 I HA 0.588 4.758 4.170 -0.000 0.000 0.288 29 I C 0.451 176.336 176.117 -0.386 0.000 1.048 29 I CA -0.193 60.858 61.300 -0.414 0.000 1.062 29 I CB 1.842 39.624 38.000 -0.364 0.000 1.238 29 I HN 0.815 nan 8.210 nan 0.000 0.426 30 N N 4.700 123.170 118.700 -0.384 0.000 2.714 30 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 30 N C 0.198 175.616 175.510 -0.153 0.000 1.117 30 N CA 1.388 54.295 53.050 -0.239 0.000 0.719 30 N CB -0.437 37.884 38.487 -0.276 0.000 1.081 30 N HN 0.957 nan 8.380 nan 0.000 0.557 31 Q N -3.638 116.112 119.800 -0.084 0.000 2.371 31 Q HA -0.190 4.150 4.340 -0.000 0.000 0.169 31 Q C -0.618 175.354 176.000 -0.046 0.000 0.577 31 Q CA 1.392 57.189 55.803 -0.009 0.000 1.340 31 Q CB -0.652 28.084 28.738 -0.003 0.000 1.201 31 Q HN 0.496 nan 8.270 nan 0.000 0.984 32 R N 0.922 121.344 120.500 -0.130 0.000 2.540 32 R HA 0.600 4.940 4.340 -0.000 0.000 0.287 32 R C -0.056 176.211 176.300 -0.055 0.000 0.980 32 R CA -0.164 55.874 56.100 -0.103 0.000 0.966 32 R CB 1.721 31.885 30.300 -0.227 0.000 1.106 32 R HN 0.058 nan 8.270 nan 0.000 0.480 33 S N 1.711 117.422 115.700 0.018 0.000 2.586 33 S HA 0.053 4.523 4.470 -0.000 0.000 0.274 33 S C 1.241 175.885 174.600 0.073 0.000 1.281 33 S CA -0.782 57.440 58.200 0.036 0.000 1.035 33 S CB 0.875 64.104 63.200 0.048 0.000 0.962 33 S HN 0.602 nan 8.310 nan 0.000 0.512 34 L N 3.589 124.844 121.223 0.053 0.000 1.976 34 L HA -0.020 4.320 4.340 -0.000 0.000 0.223 34 L C 1.174 178.134 176.870 0.150 0.000 1.081 34 L CA 2.098 56.990 54.840 0.087 0.000 0.784 34 L CB -1.198 40.895 42.059 0.058 0.000 0.896 34 L HN 0.796 nan 8.230 nan 0.000 0.438 35 E N 0.223 120.487 120.200 0.108 0.000 2.346 35 E HA 0.098 4.448 4.350 -0.000 0.000 0.317 35 E C 0.460 177.122 176.600 0.104 0.000 1.404 35 E CA 0.398 56.860 56.400 0.102 0.000 1.534 35 E CB -0.369 29.372 29.700 0.070 0.000 1.309 35 E HN 0.575 nan 8.360 nan 0.000 0.499 36 Q N -0.018 119.871 119.800 0.149 0.000 1.690 36 Q HA 0.022 4.362 4.340 -0.000 0.000 0.161 36 Q C -0.592 175.565 176.000 0.262 0.000 0.764 36 Q CA 0.080 55.975 55.803 0.153 0.000 0.793 36 Q CB 0.307 29.114 28.738 0.115 0.000 1.217 36 Q HN 0.492 nan 8.270 nan 0.000 0.372 37 Y N -2.157 118.223 120.300 0.133 0.000 2.664 37 Y HA 0.265 4.815 4.550 -0.000 0.000 0.312 37 Y C -0.163 175.972 175.900 0.392 0.000 0.914 37 Y CA -0.099 58.128 58.100 0.212 0.000 0.967 37 Y CB 0.603 39.178 38.460 0.192 0.000 1.431 37 Y HN 0.114 nan 8.280 nan 0.000 0.578 38 F N -0.499 119.486 119.950 0.058 0.000 2.455 38 F HA 0.420 4.947 4.527 -0.000 0.000 0.278 38 F C 1.814 177.613 175.800 -0.002 0.000 0.887 38 F CA 0.154 58.154 58.000 0.001 0.000 1.104 38 F CB 0.009 39.058 39.000 0.081 0.000 0.949 38 F HN 0.008 nan 8.300 nan 0.000 0.750 39 G N 0.345 109.264 108.800 0.198 0.000 2.855 39 G HA2 0.078 4.038 3.960 -0.000 0.000 0.248 39 G HA3 0.078 4.038 3.960 -0.000 0.000 0.248 39 G C 0.031 174.952 174.900 0.035 0.000 1.243 39 G CA -0.170 44.990 45.100 0.101 0.000 0.881 39 G HN 0.418 nan 8.290 nan 0.000 0.598 40 R N -0.712 119.801 120.500 0.022 0.000 3.264 40 R HA -0.177 4.163 4.340 -0.000 0.000 0.251 40 R C 0.314 176.595 176.300 -0.030 0.000 0.971 40 R CA 1.066 57.166 56.100 -0.001 0.000 0.658 40 R CB -0.802 29.499 30.300 0.003 0.000 1.095 40 R HN 0.730 nan 8.270 nan 0.000 0.443 41 E N -1.307 118.868 120.200 -0.042 0.000 4.156 41 E HA 0.233 4.583 4.350 -0.000 0.000 0.223 41 E C 1.388 177.953 176.600 -0.059 0.000 1.107 41 E CA 0.585 56.938 56.400 -0.078 0.000 0.903 41 E CB 0.127 29.736 29.700 -0.150 0.000 2.687 41 E HN 0.121 nan 8.360 nan 0.000 0.517 42 T N -2.007 112.507 114.554 -0.067 0.000 3.252 42 T HA 0.515 4.865 4.350 -0.000 0.000 0.233 42 T C 1.024 175.713 174.700 -0.019 0.000 0.975 42 T CA 0.709 62.783 62.100 -0.044 0.000 1.318 42 T CB -0.116 68.720 68.868 -0.054 0.000 1.014 42 T HN 0.309 nan 8.240 nan 0.000 0.418 43 A N 0.974 123.788 122.820 -0.010 0.000 2.543 43 A HA 0.466 4.786 4.320 -0.000 0.000 0.279 43 A C 1.252 178.864 177.584 0.047 0.000 0.917 43 A CA -0.273 51.776 52.037 0.019 0.000 1.036 43 A CB -0.032 18.982 19.000 0.022 0.000 1.227 43 A HN 0.504 nan 8.150 nan 0.000 0.503 44 R N -0.598 119.930 120.500 0.046 0.000 2.395 44 R HA 0.073 4.413 4.340 -0.000 0.000 0.203 44 R C 0.971 177.350 176.300 0.132 0.000 1.076 44 R CA 1.392 57.566 56.100 0.125 0.000 1.059 44 R CB -1.404 28.982 30.300 0.143 0.000 0.860 44 R HN 0.542 nan 8.270 nan 0.000 0.476 45 M N 0.492 120.144 119.600 0.086 0.000 2.296 45 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 45 M C 1.411 177.757 176.300 0.076 0.000 1.064 45 M CA 1.245 56.590 55.300 0.074 0.000 1.109 45 M CB 0.062 32.694 32.600 0.054 0.000 1.396 45 M HN 0.213 nan 8.290 nan 0.000 0.430 46 V N -1.548 118.421 119.914 0.091 0.000 3.630 46 V HA 0.015 4.135 4.120 -0.000 0.000 0.273 46 V C 1.761 177.913 176.094 0.096 0.000 1.248 46 V CA 0.556 62.920 62.300 0.107 0.000 1.170 46 V CB -1.606 30.301 31.823 0.141 0.000 0.899 46 V HN 0.379 nan 8.190 nan 0.000 0.457 47 V N 0.591 120.560 119.914 0.093 0.000 2.379 47 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 47 V C 2.310 178.407 176.094 0.005 0.000 1.044 47 V CA 1.823 64.164 62.300 0.069 0.000 1.036 47 V CB -0.975 30.909 31.823 0.101 0.000 0.664 47 V HN 0.755 nan 8.190 nan 0.000 0.453 48 R N 0.464 120.968 120.500 0.007 0.000 2.702 48 R HA 0.308 4.648 4.340 -0.000 0.000 0.314 48 R C 1.633 177.907 176.300 -0.042 0.000 1.152 48 R CA 0.253 56.338 56.100 -0.025 0.000 1.097 48 R CB -0.054 30.244 30.300 -0.003 0.000 1.343 48 R HN 0.673 nan 8.270 nan 0.000 0.575 49 Q N 1.811 121.580 119.800 -0.051 0.000 2.061 49 Q HA 0.035 4.375 4.340 -0.000 0.000 0.195 49 Q C -0.673 175.213 176.000 -0.189 0.000 0.967 49 Q CA 0.611 56.389 55.803 -0.041 0.000 0.829 49 Q CB -0.313 28.475 28.738 0.083 0.000 0.900 49 Q HN 0.247 nan 8.270 nan 0.000 0.450 50 P HA -0.159 nan 4.420 nan 0.000 0.215 50 P C 1.281 178.377 177.300 -0.341 0.000 1.153 50 P CA 1.013 63.645 63.100 -0.781 0.000 0.853 50 P CB -0.067 31.000 31.700 -1.054 0.000 0.788 51 L N 0.452 121.536 121.223 -0.232 0.000 2.081 51 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 51 L C 2.541 179.352 176.870 -0.100 0.000 1.080 51 L CA 1.848 56.607 54.840 -0.135 0.000 0.754 51 L CB -1.743 40.265 42.059 -0.086 0.000 0.893 51 L HN 0.019 nan 8.230 nan 0.000 0.433 52 E N -0.558 119.592 120.200 -0.083 0.000 2.204 52 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 52 E C 2.090 178.664 176.600 -0.044 0.000 0.989 52 E CA 0.436 56.807 56.400 -0.047 0.000 0.824 52 E CB -0.189 29.498 29.700 -0.022 0.000 0.756 52 E HN 0.419 nan 8.360 nan 0.000 0.477 53 L N 1.090 122.279 121.223 -0.057 0.000 2.700 53 L HA -0.058 4.282 4.340 -0.000 0.000 0.240 53 L C 0.372 177.218 176.870 -0.041 0.000 1.162 53 L CA 0.498 55.323 54.840 -0.025 0.000 0.874 53 L CB 0.239 42.300 42.059 0.004 0.000 1.001 53 L HN 0.041 nan 8.230 nan 0.000 0.447 54 V N -4.161 115.716 119.914 -0.063 0.000 4.475 54 V HA 0.239 4.359 4.120 -0.000 0.000 0.718 54 V C -1.033 175.011 176.094 -0.083 0.000 2.112 54 V CA -1.027 61.227 62.300 -0.076 0.000 3.229 54 V CB -0.073 31.688 31.823 -0.103 0.000 1.020 54 V HN 0.262 nan 8.190 nan 0.000 0.655 55 D N 1.189 121.554 120.400 -0.059 0.000 4.044 55 D HA -0.139 4.501 4.640 -0.000 0.000 0.242 55 D C -0.113 176.155 176.300 -0.053 0.000 1.076 55 D CA 1.607 55.578 54.000 -0.050 0.000 1.171 55 D CB -0.440 40.330 40.800 -0.050 0.000 0.866 55 D HN 0.880 nan 8.370 nan 0.000 0.413 56 M N -1.804 117.772 119.600 -0.039 0.000 2.623 56 M HA 0.729 5.209 4.480 -0.000 0.000 0.251 56 M C 1.515 177.810 176.300 -0.009 0.000 1.009 56 M CA -0.396 54.888 55.300 -0.027 0.000 1.155 56 M CB 0.548 33.131 32.600 -0.027 0.000 1.428 56 M HN 0.059 nan 8.290 nan 0.000 0.640 57 V N -1.542 118.374 119.914 0.003 0.000 0.620 57 V HA -0.390 3.729 4.120 -0.000 0.000 0.092 57 V C 1.058 177.160 176.094 0.013 0.000 1.598 57 V CA 2.453 64.759 62.300 0.011 0.000 3.316 57 V CB -1.776 30.052 31.823 0.009 0.000 0.589 57 V HN 0.968 nan 8.190 nan 0.000 0.601 58 E N 0.637 120.841 120.200 0.007 0.000 2.424 58 E HA 0.122 4.472 4.350 -0.000 0.000 0.237 58 E C 0.955 177.558 176.600 0.005 0.000 1.381 58 E CA 0.140 56.544 56.400 0.008 0.000 1.587 58 E CB 0.285 29.988 29.700 0.004 0.000 1.398 58 E HN 0.554 nan 8.360 nan 0.000 0.439 59 K N 0.007 120.414 120.400 0.012 0.000 2.788 59 K HA 0.166 4.486 4.320 -0.000 0.000 0.247 59 K C -0.431 176.204 176.600 0.058 0.000 1.667 59 K CA 0.044 56.339 56.287 0.013 0.000 0.923 59 K CB 0.559 33.043 32.500 -0.027 0.000 2.066 59 K HN 0.054 nan 8.250 nan 0.000 0.357 60 L N -0.334 120.933 121.223 0.072 0.000 2.303 60 L HA 0.567 4.907 4.340 -0.000 0.000 0.256 60 L C -0.538 176.397 176.870 0.108 0.000 1.034 60 L CA -0.883 54.034 54.840 0.128 0.000 0.832 60 L CB 0.522 42.710 42.059 0.216 0.000 1.403 60 L HN 0.112 nan 8.230 nan 0.000 0.419 61 D N 0.825 121.299 120.400 0.123 0.000 2.210 61 D HA 0.480 5.120 4.640 -0.000 0.000 0.249 61 D C -1.412 174.970 176.300 0.138 0.000 1.062 61 D CA -0.200 53.863 54.000 0.105 0.000 0.891 61 D CB 1.256 42.103 40.800 0.079 0.000 1.186 61 D HN 0.320 nan 8.370 nan 0.000 0.432 62 L N 3.294 124.597 121.223 0.134 0.000 2.341 62 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 62 L C -0.764 176.247 176.870 0.235 0.000 1.009 62 L CA -0.918 54.020 54.840 0.164 0.000 0.819 62 L CB 1.181 43.298 42.059 0.097 0.000 1.323 62 L HN 0.514 nan 8.230 nan 0.000 0.425 63 Y N 2.519 122.892 120.300 0.121 0.000 2.299 63 Y HA 0.583 5.133 4.550 -0.000 0.000 0.318 63 Y C -1.463 174.549 175.900 0.186 0.000 1.205 63 Y CA -0.551 57.616 58.100 0.112 0.000 1.106 63 Y CB 1.152 39.657 38.460 0.075 0.000 1.246 63 Y HN 0.504 nan 8.280 nan 0.000 0.415 64 I N 5.092 125.376 120.570 -0.477 0.000 2.603 64 I HA 0.625 4.795 4.170 -0.000 0.000 0.300 64 I C -0.691 175.160 176.117 -0.444 0.000 1.017 64 I CA -0.932 60.181 61.300 -0.312 0.000 1.098 64 I CB 2.561 40.441 38.000 -0.201 0.000 1.279 64 I HN 0.589 nan 8.210 nan 0.000 0.437 65 T N 4.324 118.762 114.554 -0.193 0.000 2.841 65 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 65 T C -0.931 173.730 174.700 -0.064 0.000 0.991 65 T CA -0.659 61.364 62.100 -0.128 0.000 0.966 65 T CB 1.945 70.814 68.868 0.003 0.000 0.962 65 T HN 0.457 nan 8.240 nan 0.000 0.438 66 V N 3.510 123.386 119.914 -0.064 0.000 2.950 66 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 66 V C -2.089 174.014 176.094 0.014 0.000 1.297 66 V CA -0.942 61.349 62.300 -0.014 0.000 0.962 66 V CB 1.934 33.748 31.823 -0.015 0.000 1.081 66 V HN 0.949 nan 8.190 nan 0.000 0.432 67 K N 4.472 124.895 120.400 0.038 0.000 3.072 67 K HA 0.649 4.969 4.320 -0.000 0.000 0.216 67 K C -0.530 176.102 176.600 0.054 0.000 1.253 67 K CA -0.092 56.228 56.287 0.054 0.000 0.891 67 K CB 1.273 33.797 32.500 0.040 0.000 1.224 67 K HN 1.446 nan 8.250 nan 0.000 0.570 68 G N 0.412 109.250 108.800 0.064 0.000 2.750 68 G HA2 0.631 4.591 3.960 -0.000 0.000 0.298 68 G HA3 0.631 4.591 3.960 -0.000 0.000 0.298 68 G C -0.220 174.715 174.900 0.059 0.000 1.412 68 G CA 0.051 45.183 45.100 0.054 0.000 1.078 68 G HN 0.816 nan 8.290 nan 0.000 0.573 69 G N -0.472 108.358 108.800 0.050 0.000 2.655 69 G HA2 0.486 4.446 3.960 -0.000 0.000 0.680 69 G HA3 0.486 4.446 3.960 -0.000 0.000 0.680 69 G C 0.344 175.273 174.900 0.048 0.000 1.302 69 G CA -0.045 45.081 45.100 0.045 0.000 0.872 69 G HN 1.955 nan 8.290 nan 0.000 0.540 70 G N -1.254 107.566 108.800 0.033 0.000 2.400 70 G HA2 0.641 4.601 3.960 -0.000 0.000 0.301 70 G HA3 0.641 4.601 3.960 -0.000 0.000 0.301 70 G C 1.500 176.411 174.900 0.018 0.000 1.154 70 G CA -0.027 45.084 45.100 0.018 0.000 0.852 70 G HN 1.266 nan 8.290 nan 0.000 0.511 71 I N 0.868 121.428 120.570 -0.018 0.000 2.403 71 I HA -0.395 3.775 4.170 -0.000 0.000 0.246 71 I C 2.879 178.973 176.117 -0.038 0.000 0.968 71 I CA 2.069 63.321 61.300 -0.082 0.000 1.295 71 I CB -0.332 37.555 38.000 -0.188 0.000 0.986 71 I HN 0.553 nan 8.210 nan 0.000 0.428 72 S N 0.553 116.243 115.700 -0.017 0.000 2.336 72 S HA -0.109 4.361 4.470 -0.000 0.000 0.214 72 S C 2.089 176.728 174.600 0.065 0.000 1.032 72 S CA 1.673 59.880 58.200 0.013 0.000 1.001 72 S CB -0.786 62.415 63.200 0.002 0.000 0.953 72 S HN 0.569 nan 8.310 nan 0.000 0.430 73 G N 0.253 109.087 108.800 0.056 0.000 2.432 73 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 73 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 73 G C 1.395 176.356 174.900 0.102 0.000 1.135 73 G CA 0.888 46.027 45.100 0.065 0.000 0.767 73 G HN 0.644 nan 8.290 nan 0.000 0.550 74 Q N -0.243 119.638 119.800 0.136 0.000 2.308 74 Q HA -0.094 4.246 4.340 -0.000 0.000 0.209 74 Q C 2.535 178.682 176.000 0.245 0.000 0.985 74 Q CA 1.511 57.433 55.803 0.198 0.000 0.881 74 Q CB -0.148 28.761 28.738 0.285 0.000 0.917 74 Q HN 0.524 nan 8.270 nan 0.000 0.443 75 A N -1.226 121.763 122.820 0.282 0.000 1.993 75 A HA 0.193 4.513 4.320 -0.000 0.000 0.207 75 A C 2.075 179.759 177.584 0.167 0.000 1.224 75 A CA 0.629 52.847 52.037 0.303 0.000 0.749 75 A CB -0.452 18.832 19.000 0.472 0.000 0.884 75 A HN 0.464 nan 8.150 nan 0.000 0.467 76 G N -0.143 108.737 108.800 0.134 0.000 2.443 76 G HA2 0.107 4.067 3.960 -0.000 0.000 0.219 76 G HA3 0.107 4.067 3.960 -0.000 0.000 0.219 76 G C 1.403 176.360 174.900 0.096 0.000 1.131 76 G CA 1.106 46.270 45.100 0.107 0.000 0.775 76 G HN 0.758 nan 8.290 nan 0.000 0.547 77 A N 0.081 122.950 122.820 0.082 0.000 2.235 77 A HA 0.353 4.673 4.320 -0.000 0.000 0.208 77 A C 2.080 179.711 177.584 0.079 0.000 1.172 77 A CA 0.301 52.380 52.037 0.070 0.000 0.786 77 A CB -0.190 18.841 19.000 0.052 0.000 0.804 77 A HN 0.409 nan 8.150 nan 0.000 0.479 78 I N -1.812 118.801 120.570 0.071 0.000 2.867 78 I HA -0.053 4.117 4.170 -0.000 0.000 0.265 78 I C 2.487 178.626 176.117 0.037 0.000 1.162 78 I CA 0.242 61.562 61.300 0.034 0.000 1.471 78 I CB -0.319 37.680 38.000 -0.002 0.000 1.123 78 I HN 0.238 nan 8.210 nan 0.000 0.440 79 R N 0.285 120.832 120.500 0.079 0.000 2.083 79 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 79 R C 2.382 178.743 176.300 0.101 0.000 1.137 79 R CA 1.808 57.957 56.100 0.082 0.000 0.951 79 R CB -0.536 29.891 30.300 0.211 0.000 0.851 79 R HN 0.338 nan 8.270 nan 0.000 0.434 80 H N -0.421 118.671 119.070 0.037 0.000 2.321 80 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 80 H C 1.985 177.292 175.328 -0.035 0.000 1.087 80 H CA 1.928 57.987 56.048 0.019 0.000 1.319 80 H CB -0.440 29.330 29.762 0.013 0.000 1.379 80 H HN 0.289 nan 8.280 nan 0.000 0.501 81 G N -0.010 108.791 108.800 0.001 0.000 2.394 81 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 81 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 81 G C 1.717 176.534 174.900 -0.138 0.000 1.176 81 G CA 0.966 45.999 45.100 -0.112 0.000 0.786 81 G HN 0.457 nan 8.290 nan 0.000 0.533 82 I N 0.313 120.831 120.570 -0.086 0.000 2.252 82 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 82 I C 2.712 178.769 176.117 -0.100 0.000 1.102 82 I CA 1.507 62.762 61.300 -0.075 0.000 1.385 82 I CB -0.572 37.388 38.000 -0.067 0.000 1.064 82 I HN 0.119 nan 8.210 nan 0.000 0.414 83 T N -0.015 114.462 114.554 -0.129 0.000 3.118 83 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 83 T C 1.829 176.443 174.700 -0.143 0.000 1.139 83 T CA 0.877 62.897 62.100 -0.132 0.000 1.085 83 T CB -0.124 68.673 68.868 -0.119 0.000 0.934 83 T HN 0.162 nan 8.240 nan 0.000 0.518 84 R N 0.491 120.878 120.500 -0.189 0.000 2.052 84 R HA 0.381 4.721 4.340 -0.000 0.000 0.224 84 R C 2.616 178.819 176.300 -0.162 0.000 1.149 84 R CA 1.332 57.296 56.100 -0.227 0.000 0.962 84 R CB -0.785 29.328 30.300 -0.312 0.000 0.856 84 R HN 0.304 nan 8.270 nan 0.000 0.433 85 A N 0.507 123.238 122.820 -0.148 0.000 1.865 85 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 85 A C 1.331 178.901 177.584 -0.023 0.000 1.191 85 A CA 1.228 53.233 52.037 -0.054 0.000 0.623 85 A CB -0.611 18.397 19.000 0.013 0.000 0.826 85 A HN 0.231 nan 8.150 nan 0.000 0.444 86 L N -0.702 120.499 121.223 -0.038 0.000 2.798 86 L HA 0.181 4.521 4.340 -0.000 0.000 0.254 86 L C 1.575 178.401 176.870 -0.074 0.000 1.176 86 L CA 0.961 55.771 54.840 -0.051 0.000 0.991 86 L CB -1.095 40.932 42.059 -0.054 0.000 1.225 86 L HN 0.510 nan 8.230 nan 0.000 0.420 87 M N -2.039 117.516 119.600 -0.075 0.000 2.313 87 M HA 0.087 4.567 4.480 -0.000 0.000 0.273 87 M C 1.401 177.665 176.300 -0.060 0.000 1.049 87 M CA 0.385 55.646 55.300 -0.066 0.000 1.004 87 M CB 0.529 33.087 32.600 -0.070 0.000 1.461 87 M HN 0.235 nan 8.290 nan 0.000 0.514 88 E N -0.790 119.361 120.200 -0.082 0.000 2.132 88 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 88 E C 1.217 177.716 176.600 -0.168 0.000 0.951 88 E CA 0.545 56.887 56.400 -0.096 0.000 0.843 88 E CB -0.136 29.534 29.700 -0.051 0.000 0.807 88 E HN 0.379 nan 8.360 nan 0.000 0.467 89 Y N 1.758 121.758 120.300 -0.500 0.000 2.348 89 Y HA -0.184 4.366 4.550 -0.000 0.000 0.285 89 Y C -0.098 175.660 175.900 -0.237 0.000 1.173 89 Y CA 1.448 59.237 58.100 -0.519 0.000 1.263 89 Y CB 0.197 38.343 38.460 -0.522 0.000 0.974 89 Y HN -0.071 nan 8.280 nan 0.000 0.547 90 D N -1.345 119.074 120.400 0.032 0.000 2.301 90 D HA 0.074 4.714 4.640 -0.000 0.000 0.203 90 D C -0.298 175.990 176.300 -0.019 0.000 1.300 90 D CA -0.221 53.786 54.000 0.012 0.000 0.899 90 D CB 0.337 41.133 40.800 -0.007 0.000 1.597 90 D HN 0.135 nan 8.370 nan 0.000 0.538 91 E N 1.061 121.252 120.200 -0.015 0.000 2.516 91 E HA -0.053 4.297 4.350 -0.000 0.000 0.199 91 E C 0.611 177.202 176.600 -0.015 0.000 1.069 91 E CA 0.175 56.565 56.400 -0.018 0.000 0.876 91 E CB 0.312 30.005 29.700 -0.012 0.000 0.843 91 E HN 0.172 nan 8.360 nan 0.000 0.530 92 S N 0.760 116.451 115.700 -0.014 0.000 2.859 92 S HA 0.031 4.501 4.470 -0.000 0.000 0.245 92 S C 0.486 175.075 174.600 -0.018 0.000 1.008 92 S CA -0.148 58.044 58.200 -0.014 0.000 1.089 92 S CB -0.352 62.840 63.200 -0.012 0.000 0.798 92 S HN 0.237 nan 8.310 nan 0.000 0.477 93 L N -1.257 119.954 121.223 -0.020 0.000 3.443 93 L HA 0.591 4.931 4.340 -0.000 0.000 0.339 93 L C 0.723 177.588 176.870 -0.008 0.000 1.326 93 L CA -0.272 54.557 54.840 -0.018 0.000 0.920 93 L CB -0.287 41.752 42.059 -0.033 0.000 1.364 93 L HN 0.043 nan 8.230 nan 0.000 0.612 94 R N 0.096 120.592 120.500 -0.006 0.000 2.055 94 R HA 0.140 4.480 4.340 -0.000 0.000 0.221 94 R C 1.773 178.078 176.300 0.007 0.000 1.154 94 R CA 1.187 57.286 56.100 -0.001 0.000 0.975 94 R CB -0.197 30.099 30.300 -0.006 0.000 0.869 94 R HN 0.374 nan 8.270 nan 0.000 0.437 95 S N 0.484 116.186 115.700 0.004 0.000 2.723 95 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 95 S C 0.058 174.663 174.600 0.009 0.000 0.967 95 S CA 0.598 58.801 58.200 0.005 0.000 0.958 95 S CB -0.026 63.175 63.200 0.002 0.000 0.778 95 S HN 0.357 nan 8.310 nan 0.000 0.537 96 E N -0.060 120.149 120.200 0.015 0.000 2.641 96 E HA 0.234 4.584 4.350 -0.000 0.000 0.224 96 E C 0.223 176.854 176.600 0.051 0.000 0.951 96 E CA -0.178 56.236 56.400 0.023 0.000 1.102 96 E CB 0.400 30.108 29.700 0.012 0.000 1.091 96 E HN 0.346 nan 8.360 nan 0.000 0.507 97 L N -0.123 121.136 121.223 0.060 0.000 3.086 97 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 97 L C 1.612 178.534 176.870 0.087 0.000 1.184 97 L CA 0.400 55.314 54.840 0.124 0.000 1.002 97 L CB 0.178 42.314 42.059 0.128 0.000 1.383 97 L HN 0.025 nan 8.230 nan 0.000 0.582 98 R N 0.046 120.568 120.500 0.037 0.000 2.334 98 R HA 0.030 4.370 4.340 -0.000 0.000 0.212 98 R C 2.043 178.335 176.300 -0.013 0.000 0.897 98 R CA 0.169 56.274 56.100 0.008 0.000 1.056 98 R CB 0.400 30.706 30.300 0.008 0.000 1.046 98 R HN -0.028 nan 8.270 nan 0.000 0.513 99 K N 0.516 120.914 120.400 -0.004 0.000 2.167 99 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 99 K C 1.317 177.889 176.600 -0.046 0.000 1.052 99 K CA 1.457 57.734 56.287 -0.016 0.000 0.956 99 K CB 0.104 32.605 32.500 0.002 0.000 0.735 99 K HN 0.201 nan 8.250 nan 0.000 0.451 100 A N 0.169 122.955 122.820 -0.057 0.000 1.862 100 A HA 0.255 4.575 4.320 -0.000 0.000 0.211 100 A C 1.559 178.942 177.584 -0.335 0.000 1.220 100 A CA 1.522 53.438 52.037 -0.202 0.000 0.616 100 A CB -0.409 18.491 19.000 -0.168 0.000 0.878 100 A HN 0.542 nan 8.150 nan 0.000 0.453 101 G N -2.625 106.022 108.800 -0.255 0.000 2.148 101 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.157 101 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.157 101 G C 0.465 175.268 174.900 -0.161 0.000 1.012 101 G CA 0.228 45.215 45.100 -0.189 0.000 0.677 101 G HN 0.312 nan 8.290 nan 0.000 0.506 102 F N 0.756 120.722 119.950 0.028 0.000 2.365 102 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 102 F C 2.642 178.490 175.800 0.081 0.000 1.090 102 F CA 1.642 59.669 58.000 0.045 0.000 1.408 102 F CB 0.094 39.104 39.000 0.017 0.000 1.060 102 F HN 0.289 nan 8.300 nan 0.000 0.534 103 V N -2.800 117.236 119.914 0.203 0.000 3.129 103 V HA -0.008 4.112 4.120 -0.000 0.000 0.259 103 V C 1.081 177.315 176.094 0.233 0.000 1.116 103 V CA 0.642 63.014 62.300 0.120 0.000 1.127 103 V CB -1.545 30.305 31.823 0.046 0.000 0.742 103 V HN 0.282 nan 8.190 nan 0.000 0.474 104 T N 0.524 115.189 114.554 0.185 0.000 2.869 104 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 104 T C 0.058 174.824 174.700 0.109 0.000 0.987 104 T CA -0.573 61.614 62.100 0.144 0.000 1.109 104 T CB 1.380 70.275 68.868 0.047 0.000 0.932 104 T HN 0.444 nan 8.240 nan 0.000 0.518 105 R N 2.400 122.862 120.500 -0.064 0.000 2.297 105 R HA 0.123 4.463 4.340 -0.000 0.000 0.308 105 R C -0.466 175.736 176.300 -0.164 0.000 1.029 105 R CA -0.561 55.315 56.100 -0.373 0.000 0.929 105 R CB 0.638 30.567 30.300 -0.619 0.000 1.046 105 R HN 0.768 nan 8.270 nan 0.000 0.461 106 D N 3.651 123.973 120.400 -0.130 0.000 2.449 106 D HA -0.048 4.592 4.640 -0.000 0.000 0.278 106 D C 0.383 176.643 176.300 -0.068 0.000 1.417 106 D CA 0.334 54.292 54.000 -0.069 0.000 1.192 106 D CB 0.238 41.011 40.800 -0.045 0.000 1.129 106 D HN 0.540 nan 8.370 nan 0.000 0.539 107 A N 4.555 127.341 122.820 -0.057 0.000 2.250 107 A HA -0.070 4.250 4.320 -0.000 0.000 0.208 107 A C 0.841 178.406 177.584 -0.031 0.000 1.254 107 A CA -0.010 52.000 52.037 -0.046 0.000 0.858 107 A CB -0.145 18.834 19.000 -0.035 0.000 0.820 107 A HN 0.496 nan 8.150 nan 0.000 0.484 108 R N -0.056 120.427 120.500 -0.029 0.000 2.288 108 R HA 0.490 4.830 4.340 -0.000 0.000 0.326 108 R C -0.727 175.561 176.300 -0.019 0.000 0.959 108 R CA -0.733 55.355 56.100 -0.021 0.000 0.834 108 R CB 0.953 31.242 30.300 -0.018 0.000 1.157 108 R HN 0.181 nan 8.270 nan 0.000 0.470 109 Q N 1.661 121.452 119.800 -0.015 0.000 2.931 109 Q HA 0.268 4.608 4.340 -0.000 0.000 0.198 109 Q C 1.106 177.101 176.000 -0.009 0.000 1.137 109 Q CA -0.592 55.204 55.803 -0.011 0.000 0.590 109 Q CB 0.002 28.734 28.738 -0.009 0.000 4.856 109 Q HN 0.432 nan 8.270 nan 0.000 0.348 110 V N 0.228 120.138 119.914 -0.006 0.000 3.851 110 V HA 0.076 4.196 4.120 -0.000 0.000 0.268 110 V C -0.003 176.087 176.094 -0.006 0.000 0.933 110 V CA -0.165 62.132 62.300 -0.006 0.000 0.934 110 V CB 0.027 31.848 31.823 -0.004 0.000 1.231 110 V HN 0.670 nan 8.190 nan 0.000 0.412 111 E N -0.087 120.110 120.200 -0.006 0.000 2.409 111 E HA 0.364 4.714 4.350 -0.000 0.000 0.259 111 E C -0.507 176.090 176.600 -0.004 0.000 0.932 111 E CA -0.575 55.822 56.400 -0.005 0.000 0.809 111 E CB 0.839 30.535 29.700 -0.006 0.000 1.341 111 E HN 0.617 nan 8.360 nan 0.000 0.405 112 R N 2.771 123.269 120.500 -0.003 0.000 2.679 112 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 112 R C 0.439 176.737 176.300 -0.002 0.000 1.044 112 R CA -0.510 55.589 56.100 -0.002 0.000 1.105 112 R CB 0.617 30.917 30.300 -0.001 0.000 0.989 112 R HN 0.234 nan 8.270 nan 0.000 0.447 113 K N 1.478 121.876 120.400 -0.002 0.000 2.229 113 K HA 0.011 4.331 4.320 -0.000 0.000 0.250 113 K C -0.353 176.247 176.600 -0.001 0.000 1.016 113 K CA 0.484 56.770 56.287 -0.003 0.000 0.866 113 K CB 0.472 32.970 32.500 -0.003 0.000 1.028 113 K HN 0.600 nan 8.250 nan 0.000 0.514 114 K N -0.013 120.387 120.400 -0.000 0.000 2.495 114 K HA 0.178 4.498 4.320 -0.000 0.000 0.268 114 K C -1.343 175.259 176.600 0.004 0.000 1.008 114 K CA -0.863 55.425 56.287 0.002 0.000 0.882 114 K CB 1.836 34.338 32.500 0.003 0.000 1.443 114 K HN 0.319 nan 8.250 nan 0.000 0.447 115 V N 1.784 121.701 119.914 0.006 0.000 2.390 115 V HA 0.251 4.371 4.120 -0.000 0.000 0.260 115 V C 0.768 176.869 176.094 0.012 0.000 1.043 115 V CA 1.881 64.186 62.300 0.008 0.000 1.047 115 V CB -0.991 30.837 31.823 0.009 0.000 1.066 115 V HN 1.027 nan 8.190 nan 0.000 0.481 116 G N 5.045 113.852 108.800 0.011 0.000 2.157 116 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 116 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 116 G C -0.133 174.777 174.900 0.016 0.000 0.979 116 G CA 0.284 45.395 45.100 0.017 0.000 0.650 116 G HN 0.826 nan 8.290 nan 0.000 0.529 117 L N -0.568 120.660 121.223 0.008 0.000 2.346 117 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 117 L C 1.502 178.367 176.870 -0.008 0.000 1.007 117 L CA -1.073 53.767 54.840 -0.001 0.000 0.818 117 L CB 1.636 43.695 42.059 0.001 0.000 1.284 117 L HN 0.081 nan 8.230 nan 0.000 0.424 118 R N 1.179 121.669 120.500 -0.018 0.000 2.100 118 R HA 0.006 4.346 4.340 -0.000 0.000 0.220 118 R C 1.562 177.852 176.300 -0.017 0.000 1.091 118 R CA 1.154 57.242 56.100 -0.019 0.000 0.986 118 R CB 0.396 30.680 30.300 -0.027 0.000 0.888 118 R HN 0.592 nan 8.270 nan 0.000 0.444 119 K N -2.056 118.332 120.400 -0.019 0.000 2.399 119 K HA 0.186 4.506 4.320 -0.000 0.000 0.196 119 K C 0.232 176.824 176.600 -0.013 0.000 1.103 119 K CA 0.621 56.898 56.287 -0.017 0.000 0.986 119 K CB 0.889 33.377 32.500 -0.020 0.000 0.952 119 K HN 0.174 nan 8.250 nan 0.000 0.541 120 A N -0.092 122.721 122.820 -0.012 0.000 3.218 120 A HA 0.129 4.449 4.320 -0.000 0.000 0.123 120 A C 0.539 178.118 177.584 -0.007 0.000 1.380 120 A CA -0.277 51.754 52.037 -0.009 0.000 1.781 120 A CB -0.257 18.738 19.000 -0.009 0.000 1.684 120 A HN 0.027 nan 8.150 nan 0.000 0.736 121 R N 0.270 120.766 120.500 -0.008 0.000 2.317 121 R HA 0.268 4.608 4.340 -0.000 0.000 0.208 121 R C 0.714 177.007 176.300 -0.010 0.000 0.914 121 R CA 0.425 56.522 56.100 -0.005 0.000 1.060 121 R CB -0.061 30.236 30.300 -0.004 0.000 1.015 121 R HN 0.437 nan 8.270 nan 0.000 0.498 122 R N 1.065 121.555 120.500 -0.018 0.000 2.491 122 R HA 0.143 4.483 4.340 -0.000 0.000 0.283 122 R C -0.869 175.409 176.300 -0.038 0.000 1.072 122 R CA 0.250 56.332 56.100 -0.030 0.000 1.048 122 R CB 0.437 30.717 30.300 -0.033 0.000 0.983 122 R HN 0.033 nan 8.270 nan 0.000 0.450 123 R N 5.519 125.982 120.500 -0.061 0.000 2.513 123 R HA 0.409 4.749 4.340 -0.000 0.000 0.301 123 R C -2.161 174.040 176.300 -0.165 0.000 0.968 123 R CA -2.071 53.981 56.100 -0.080 0.000 0.872 123 R CB 1.279 31.550 30.300 -0.049 0.000 1.177 123 R HN 0.619 nan 8.270 nan 0.000 0.444 124 P HA -0.151 nan 4.420 nan 0.000 0.270 124 P C -0.788 176.265 177.300 -0.412 0.000 1.216 124 P CA 0.064 63.048 63.100 -0.194 0.000 0.788 124 P CB 0.607 32.240 31.700 -0.111 0.000 0.883 125 Q N 0.656 120.229 119.800 -0.379 0.000 2.199 125 Q HA 0.594 4.934 4.340 -0.000 0.000 0.232 125 Q C -1.023 174.721 176.000 -0.427 0.000 0.969 125 Q CA -0.609 54.851 55.803 -0.570 0.000 0.925 125 Q CB 0.784 29.356 28.738 -0.277 0.000 1.198 125 Q HN 0.391 nan 8.270 nan 0.000 0.494 126 F N -1.551 118.398 119.950 -0.002 0.000 3.256 126 F HA 0.427 4.954 4.527 -0.000 0.000 0.406 126 F C -0.056 175.743 175.800 -0.002 0.000 1.157 126 F CA -1.488 56.511 58.000 -0.002 0.000 1.278 126 F CB -0.192 38.807 39.000 -0.002 0.000 2.424 126 F HN 0.524 nan 8.300 nan 0.000 0.675 127 S N -0.009 115.824 115.700 0.222 0.000 2.402 127 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 127 S C 1.300 175.966 174.600 0.109 0.000 1.030 127 S CA 1.538 59.824 58.200 0.144 0.000 1.003 127 S CB -0.190 63.056 63.200 0.077 0.000 0.813 127 S HN 0.461 nan 8.310 nan 0.000 0.477 128 K N 2.667 123.127 120.400 0.100 0.000 2.081 128 K HA 0.151 4.471 4.320 -0.000 0.000 0.230 128 K C 0.043 176.632 176.600 -0.019 0.000 1.199 128 K CA 0.177 56.488 56.287 0.040 0.000 1.130 128 K CB -0.429 32.093 32.500 0.036 0.000 1.386 128 K HN 0.136 nan 8.250 nan 0.000 0.280 129 R N 0.000 120.473 120.500 -0.045 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 129 R CB 0.000 30.109 30.300 -0.318 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535