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 3i1o_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 0.000 175.635 175.510 0.209 0.000 1.280 3 N CA 0.000 53.104 53.050 0.090 0.000 0.885 3 N CB 0.000 38.509 38.487 0.037 0.000 1.341 4 Q N 2.443 122.352 119.800 0.182 0.000 2.395 4 Q HA 0.107 4.447 4.340 -0.000 0.000 0.271 4 Q C -0.734 175.569 176.000 0.506 0.000 1.026 4 Q CA 0.183 56.179 55.803 0.323 0.000 0.900 4 Q CB 0.826 29.669 28.738 0.176 0.000 1.266 4 Q HN 0.453 nan 8.270 nan 0.000 0.430 5 Y N 0.583 121.000 120.300 0.195 0.000 2.307 5 Y HA 0.324 4.874 4.550 -0.000 0.000 0.324 5 Y C -0.515 175.518 175.900 0.220 0.000 1.238 5 Y CA -0.969 57.236 58.100 0.176 0.000 1.280 5 Y CB 0.930 39.464 38.460 0.125 0.000 1.248 5 Y HN 0.626 nan 8.280 nan 0.000 0.508 6 Y N 0.454 120.821 120.300 0.112 0.000 2.462 6 Y HA 0.686 5.236 4.550 -0.000 0.000 0.346 6 Y C -0.471 175.364 175.900 -0.108 0.000 0.976 6 Y CA -0.847 57.179 58.100 -0.123 0.000 1.044 6 Y CB 2.035 40.393 38.460 -0.169 0.000 1.230 6 Y HN 0.668 nan 8.280 nan 0.000 0.455 7 G N 2.188 110.398 108.800 -0.983 0.000 2.638 7 G HA2 0.436 4.396 3.960 -0.000 0.000 0.302 7 G HA3 0.436 4.396 3.960 -0.000 0.000 0.302 7 G C -1.594 172.618 174.900 -1.147 0.000 1.365 7 G CA -0.870 43.712 45.100 -0.864 0.000 0.987 7 G HN 0.502 nan 8.290 nan 0.000 0.495 8 T N 1.341 115.449 114.554 -0.744 0.000 2.747 8 T HA 0.534 4.884 4.350 -0.000 0.000 0.301 8 T C 0.763 175.369 174.700 -0.157 0.000 0.952 8 T CA -0.014 61.850 62.100 -0.392 0.000 0.983 8 T CB 1.047 69.823 68.868 -0.153 0.000 0.930 8 T HN 0.741 nan 8.240 nan 0.000 0.494 9 G N 2.931 111.686 108.800 -0.076 0.000 2.372 9 G HA2 0.633 4.593 3.960 -0.000 0.000 0.283 9 G HA3 0.633 4.593 3.960 -0.000 0.000 0.283 9 G C -0.418 174.570 174.900 0.147 0.000 1.177 9 G CA -0.539 44.603 45.100 0.070 0.000 0.842 9 G HN 0.620 nan 8.290 nan 0.000 0.503 10 R N 0.330 120.968 120.500 0.230 0.000 2.594 10 R HA 0.639 4.979 4.340 -0.000 0.000 0.265 10 R C -1.213 175.053 176.300 -0.056 0.000 1.070 10 R CA -0.927 55.214 56.100 0.069 0.000 0.909 10 R CB 1.789 32.122 30.300 0.055 0.000 1.243 10 R HN 0.736 nan 8.270 nan 0.000 0.455 11 R N 2.751 123.222 120.500 -0.047 0.000 4.264 11 R HA 0.153 4.493 4.340 -0.000 0.000 0.269 11 R C -1.937 174.338 176.300 -0.041 0.000 1.051 11 R CA -0.447 55.608 56.100 -0.076 0.000 1.332 11 R CB 0.308 30.562 30.300 -0.077 0.000 1.251 11 R HN 0.636 nan 8.270 nan 0.000 0.538 12 K N 4.188 124.564 120.400 -0.040 0.000 3.939 12 K HA -0.198 4.122 4.320 -0.000 0.000 0.281 12 K C -0.618 175.976 176.600 -0.010 0.000 0.981 12 K CA 1.254 57.526 56.287 -0.024 0.000 0.833 12 K CB -1.331 31.154 32.500 -0.025 0.000 1.501 12 K HN 1.436 nan 8.250 nan 0.000 0.445 13 S N -0.161 115.536 115.700 -0.006 0.000 3.549 13 S HA -0.190 4.280 4.470 -0.000 0.000 0.366 13 S C -0.530 174.081 174.600 0.018 0.000 1.012 13 S CA 1.176 59.381 58.200 0.008 0.000 1.141 13 S CB -0.709 62.496 63.200 0.009 0.000 0.910 13 S HN 0.576 nan 8.310 nan 0.000 0.471 14 S N 0.874 116.585 115.700 0.018 0.000 2.536 14 S HA 0.857 5.327 4.470 -0.000 0.000 0.298 14 S C -0.084 174.545 174.600 0.049 0.000 1.083 14 S CA -0.099 58.121 58.200 0.034 0.000 0.995 14 S CB 1.973 65.188 63.200 0.024 0.000 1.058 14 S HN 0.973 nan 8.310 nan 0.000 0.488 15 A N 1.448 124.309 122.820 0.068 0.000 2.340 15 A HA 0.924 5.244 4.320 -0.000 0.000 0.331 15 A C -0.635 177.010 177.584 0.101 0.000 1.140 15 A CA -0.841 51.246 52.037 0.084 0.000 0.801 15 A CB 1.184 20.237 19.000 0.088 0.000 1.234 15 A HN 1.163 nan 8.150 nan 0.000 0.469 16 A N 2.225 125.109 122.820 0.108 0.000 2.476 16 A HA 0.598 4.918 4.320 -0.000 0.000 0.280 16 A C -0.475 177.195 177.584 0.144 0.000 1.081 16 A CA -0.584 51.522 52.037 0.114 0.000 0.753 16 A CB 0.753 19.798 19.000 0.076 0.000 1.248 16 A HN 0.747 nan 8.150 nan 0.000 0.424 17 R N 1.751 122.371 120.500 0.199 0.000 2.220 17 R HA 0.421 4.761 4.340 -0.000 0.000 0.340 17 R C -0.962 175.407 176.300 0.115 0.000 1.076 17 R CA -0.184 56.061 56.100 0.243 0.000 0.920 17 R CB 1.098 31.530 30.300 0.221 0.000 1.062 17 R HN 0.403 nan 8.270 nan 0.000 0.469 18 V N 5.864 125.770 119.914 -0.014 0.000 2.313 18 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 18 V C -0.612 175.387 176.094 -0.159 0.000 1.017 18 V CA -0.600 61.673 62.300 -0.045 0.000 0.823 18 V CB 0.586 32.365 31.823 -0.073 0.000 1.010 18 V HN 0.505 nan 8.190 nan 0.000 0.443 19 F N 5.366 125.463 119.950 0.245 0.000 2.458 19 F HA 0.734 5.261 4.527 -0.000 0.000 0.336 19 F C -0.148 175.737 175.800 0.141 0.000 1.114 19 F CA -0.811 57.269 58.000 0.134 0.000 0.987 19 F CB 1.772 40.665 39.000 -0.178 0.000 1.130 19 F HN 0.254 nan 8.300 nan 0.000 0.458 20 I N 3.392 124.124 120.570 0.269 0.000 2.619 20 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 20 I C -1.179 174.953 176.117 0.026 0.000 1.100 20 I CA -0.804 60.574 61.300 0.129 0.000 1.043 20 I CB 1.899 39.925 38.000 0.043 0.000 1.239 20 I HN 0.531 nan 8.210 nan 0.000 0.420 21 K N 6.963 127.372 120.400 0.016 0.000 2.508 21 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 21 K C -2.750 173.838 176.600 -0.021 0.000 0.949 21 K CA -1.709 54.567 56.287 -0.019 0.000 0.834 21 K CB 2.006 34.539 32.500 0.055 0.000 1.365 21 K HN 0.230 nan 8.250 nan 0.000 0.437 22 P HA 0.093 nan 4.420 nan 0.000 0.270 22 P C -0.403 176.902 177.300 0.008 0.000 1.242 22 P CA 0.395 63.487 63.100 -0.013 0.000 0.768 22 P CB 0.976 32.684 31.700 0.013 0.000 0.820 23 G N 3.702 112.504 108.800 0.005 0.000 2.498 23 G HA2 0.061 4.021 3.960 -0.000 0.000 0.181 23 G HA3 0.061 4.021 3.960 -0.000 0.000 0.181 23 G C -1.094 173.812 174.900 0.011 0.000 1.169 23 G CA -0.671 44.437 45.100 0.013 0.000 0.992 23 G HN 0.614 nan 8.290 nan 0.000 0.490 24 N N 1.068 119.777 118.700 0.016 0.000 2.452 24 N HA 0.379 5.119 4.740 -0.000 0.000 0.266 24 N C 0.587 176.106 175.510 0.015 0.000 1.209 24 N CA 0.371 53.429 53.050 0.013 0.000 0.929 24 N CB 1.318 39.813 38.487 0.014 0.000 1.063 24 N HN 0.939 nan 8.380 nan 0.000 0.472 25 G N 2.496 111.301 108.800 0.009 0.000 3.717 25 G HA2 0.097 4.057 3.960 -0.000 0.000 0.258 25 G HA3 0.097 4.057 3.960 -0.000 0.000 0.258 25 G C -0.011 174.897 174.900 0.012 0.000 1.088 25 G CA -0.699 44.407 45.100 0.010 0.000 1.737 25 G HN 0.726 nan 8.290 nan 0.000 0.648 26 K N 0.538 120.947 120.400 0.016 0.000 2.207 26 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 26 K C -0.569 176.042 176.600 0.018 0.000 0.941 26 K CA -1.187 55.109 56.287 0.015 0.000 0.825 26 K CB 2.201 34.706 32.500 0.008 0.000 1.119 26 K HN -0.152 nan 8.250 nan 0.000 0.430 27 I N 2.633 123.217 120.570 0.024 0.000 2.556 27 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 27 I C -0.175 175.947 176.117 0.007 0.000 1.114 27 I CA -0.231 61.090 61.300 0.034 0.000 1.418 27 I CB 1.192 39.230 38.000 0.063 0.000 1.394 27 I HN 0.427 nan 8.210 nan 0.000 0.552 28 V N 8.748 128.651 119.914 -0.019 0.000 2.313 28 V HA 0.299 4.419 4.120 -0.000 0.000 0.262 28 V C 0.117 176.154 176.094 -0.096 0.000 1.011 28 V CA -0.432 61.807 62.300 -0.101 0.000 0.858 28 V CB 1.292 32.982 31.823 -0.221 0.000 1.104 28 V HN 0.529 nan 8.190 nan 0.000 0.456 29 I N 3.563 124.137 120.570 0.007 0.000 2.291 29 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 29 I C 0.163 176.294 176.117 0.023 0.000 1.050 29 I CA 0.096 61.449 61.300 0.087 0.000 1.245 29 I CB 0.121 38.270 38.000 0.247 0.000 1.405 29 I HN 0.665 nan 8.210 nan 0.000 0.478 30 N N 6.402 125.101 118.700 -0.002 0.000 2.681 30 N HA -0.274 4.466 4.740 -0.000 0.000 0.259 30 N C 0.724 176.151 175.510 -0.138 0.000 1.066 30 N CA 1.403 54.426 53.050 -0.044 0.000 0.717 30 N CB -0.833 37.640 38.487 -0.022 0.000 0.885 30 N HN 1.024 nan 8.380 nan 0.000 0.547 31 Q N -3.012 116.696 119.800 -0.152 0.000 2.315 31 Q HA -0.343 3.997 4.340 -0.000 0.000 0.221 31 Q C -0.753 175.142 176.000 -0.176 0.000 0.780 31 Q CA 1.795 57.502 55.803 -0.160 0.000 1.357 31 Q CB -0.538 28.123 28.738 -0.128 0.000 1.766 31 Q HN 0.535 nan 8.270 nan 0.000 0.613 32 R N 1.308 121.686 120.500 -0.203 0.000 2.598 32 R HA 0.583 4.923 4.340 -0.000 0.000 0.279 32 R C 0.390 176.633 176.300 -0.096 0.000 0.984 32 R CA 0.069 56.031 56.100 -0.231 0.000 0.999 32 R CB 1.608 31.592 30.300 -0.527 0.000 1.114 32 R HN 0.435 nan 8.270 nan 0.000 0.493 33 S N 0.701 116.365 115.700 -0.059 0.000 2.661 33 S HA 0.093 4.563 4.470 -0.000 0.000 0.265 33 S C 1.342 175.983 174.600 0.068 0.000 1.225 33 S CA -0.690 57.509 58.200 -0.001 0.000 0.986 33 S CB 0.525 63.720 63.200 -0.008 0.000 1.008 33 S HN 0.519 nan 8.310 nan 0.000 0.565 34 L N 1.170 122.433 121.223 0.067 0.000 1.951 34 L HA -0.110 4.230 4.340 -0.000 0.000 0.222 34 L C 2.157 179.101 176.870 0.122 0.000 1.078 34 L CA 2.156 57.054 54.840 0.096 0.000 0.778 34 L CB -1.409 40.687 42.059 0.062 0.000 0.893 34 L HN 0.897 nan 8.230 nan 0.000 0.436 35 E N -1.350 118.903 120.200 0.088 0.000 2.489 35 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 35 E C 1.939 178.599 176.600 0.101 0.000 1.057 35 E CA -0.101 56.352 56.400 0.088 0.000 0.866 35 E CB -0.012 29.721 29.700 0.055 0.000 0.916 35 E HN 0.483 nan 8.360 nan 0.000 0.500 36 Q N -0.182 119.681 119.800 0.105 0.000 2.133 36 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 36 Q C 1.328 177.418 176.000 0.150 0.000 0.991 36 Q CA 1.974 57.819 55.803 0.069 0.000 0.867 36 Q CB 0.045 28.762 28.738 -0.035 0.000 0.911 36 Q HN 0.730 nan 8.270 nan 0.000 0.417 37 Y N -7.461 112.749 120.300 -0.150 0.000 2.673 37 Y HA 0.283 4.833 4.550 -0.000 0.000 0.289 37 Y C 0.955 176.857 175.900 0.005 0.000 0.975 37 Y CA -0.389 57.614 58.100 -0.163 0.000 1.163 37 Y CB -0.148 38.113 38.460 -0.332 0.000 1.425 37 Y HN -0.093 nan 8.280 nan 0.000 0.588 38 F N 2.179 122.003 119.950 -0.210 0.000 2.706 38 F HA 0.468 4.995 4.527 -0.000 0.000 0.313 38 F C 1.497 177.233 175.800 -0.108 0.000 1.096 38 F CA -0.510 57.310 58.000 -0.299 0.000 1.219 38 F CB 1.299 40.039 39.000 -0.433 0.000 1.051 38 F HN 0.204 nan 8.300 nan 0.000 0.568 39 G N 1.437 110.318 108.800 0.135 0.000 2.605 39 G HA2 0.355 4.315 3.960 -0.000 0.000 0.301 39 G HA3 0.355 4.315 3.960 -0.000 0.000 0.301 39 G C -0.236 174.699 174.900 0.057 0.000 0.881 39 G CA 0.028 45.178 45.100 0.084 0.000 1.553 39 G HN 0.399 nan 8.290 nan 0.000 0.483 40 R N 1.079 121.602 120.500 0.038 0.000 1.880 40 R HA -0.126 4.214 4.340 -0.000 0.000 0.387 40 R C -0.165 176.146 176.300 0.018 0.000 1.166 40 R CA 0.370 56.481 56.100 0.020 0.000 0.844 40 R CB -0.952 29.360 30.300 0.020 0.000 2.694 40 R HN 0.652 nan 8.270 nan 0.000 0.489 41 E N -0.441 119.758 120.200 -0.001 0.000 3.658 41 E HA 0.310 4.660 4.350 -0.000 0.000 0.302 41 E C 0.930 177.522 176.600 -0.013 0.000 0.845 41 E CA 0.449 56.846 56.400 -0.006 0.000 1.239 41 E CB 0.270 29.954 29.700 -0.027 0.000 2.708 41 E HN 0.455 nan 8.360 nan 0.000 0.533 42 T N -0.202 114.336 114.554 -0.027 0.000 3.069 42 T HA 0.715 5.065 4.350 -0.000 0.000 0.252 42 T C -0.029 174.653 174.700 -0.029 0.000 1.053 42 T CA 0.366 62.452 62.100 -0.024 0.000 0.964 42 T CB 0.595 69.448 68.868 -0.026 0.000 1.005 42 T HN 0.330 nan 8.240 nan 0.000 0.532 43 A N 0.567 123.363 122.820 -0.040 0.000 2.515 43 A HA 0.833 5.153 4.320 -0.000 0.000 0.292 43 A C -0.122 177.429 177.584 -0.055 0.000 1.065 43 A CA -0.710 51.303 52.037 -0.041 0.000 0.641 43 A CB 0.845 19.818 19.000 -0.045 0.000 1.306 43 A HN 0.021 nan 8.150 nan 0.000 0.441 44 R N -1.005 119.465 120.500 -0.049 0.000 2.170 44 R HA 0.062 4.402 4.340 -0.000 0.000 0.153 44 R C 0.572 176.844 176.300 -0.046 0.000 0.724 44 R CA 0.470 56.537 56.100 -0.055 0.000 1.379 44 R CB -0.266 30.019 30.300 -0.025 0.000 1.439 44 R HN 0.645 nan 8.270 nan 0.000 0.456 45 M N 1.323 120.903 119.600 -0.033 0.000 2.346 45 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 45 M C 1.977 178.246 176.300 -0.052 0.000 1.064 45 M CA 1.548 56.831 55.300 -0.028 0.000 1.083 45 M CB -0.171 32.425 32.600 -0.006 0.000 1.399 45 M HN 0.205 nan 8.290 nan 0.000 0.435 46 V N -2.477 117.397 119.914 -0.066 0.000 2.370 46 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 46 V C 1.922 177.927 176.094 -0.148 0.000 1.068 46 V CA 2.079 64.319 62.300 -0.100 0.000 1.061 46 V CB -2.012 29.748 31.823 -0.105 0.000 0.656 46 V HN 0.440 nan 8.190 nan 0.000 0.455 47 V N -2.681 117.164 119.914 -0.115 0.000 3.354 47 V HA 0.232 4.352 4.120 -0.000 0.000 0.258 47 V C 2.581 178.621 176.094 -0.090 0.000 1.159 47 V CA 0.685 62.922 62.300 -0.104 0.000 1.125 47 V CB -0.591 31.199 31.823 -0.056 0.000 0.774 47 V HN 0.371 nan 8.190 nan 0.000 0.464 48 R N 0.922 121.379 120.500 -0.072 0.000 2.090 48 R HA 0.122 4.462 4.340 -0.000 0.000 0.219 48 R C 2.218 178.484 176.300 -0.057 0.000 1.100 48 R CA 1.217 57.288 56.100 -0.048 0.000 0.991 48 R CB -0.837 29.448 30.300 -0.024 0.000 0.893 48 R HN 0.607 nan 8.270 nan 0.000 0.443 49 Q N 0.676 120.436 119.800 -0.067 0.000 2.112 49 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 49 Q C -0.880 175.064 176.000 -0.092 0.000 0.987 49 Q CA 1.521 57.304 55.803 -0.032 0.000 0.858 49 Q CB -1.124 27.634 28.738 0.034 0.000 0.905 49 Q HN 0.185 nan 8.270 nan 0.000 0.420 50 P HA -0.223 nan 4.420 nan 0.000 0.219 50 P C 0.716 177.962 177.300 -0.091 0.000 1.159 50 P CA 1.460 64.365 63.100 -0.324 0.000 0.944 50 P CB 0.002 31.548 31.700 -0.257 0.000 0.792 51 L N -1.056 120.132 121.223 -0.059 0.000 2.629 51 L HA 0.056 4.396 4.340 -0.000 0.000 0.230 51 L C 1.477 178.346 176.870 -0.001 0.000 1.151 51 L CA 0.879 55.704 54.840 -0.025 0.000 0.924 51 L CB -1.086 40.948 42.059 -0.041 0.000 1.137 51 L HN -0.097 nan 8.230 nan 0.000 0.457 52 E N -0.054 120.158 120.200 0.021 0.000 2.527 52 E HA -0.081 4.269 4.350 -0.000 0.000 0.204 52 E C 1.534 178.155 176.600 0.036 0.000 1.132 52 E CA 0.278 56.695 56.400 0.029 0.000 0.905 52 E CB 0.108 29.836 29.700 0.046 0.000 0.875 52 E HN 0.269 nan 8.360 nan 0.000 0.548 53 L N 0.147 121.393 121.223 0.037 0.000 2.640 53 L HA 0.050 4.390 4.340 -0.000 0.000 0.230 53 L C 1.023 177.895 176.870 0.002 0.000 1.123 53 L CA 0.496 55.353 54.840 0.029 0.000 0.900 53 L CB 0.318 42.405 42.059 0.047 0.000 1.146 53 L HN -0.030 nan 8.230 nan 0.000 0.484 54 V N -4.849 115.058 119.914 -0.011 0.000 4.172 54 V HA 0.322 4.442 4.120 -0.000 0.000 0.403 54 V C -0.259 175.814 176.094 -0.035 0.000 1.715 54 V CA -0.848 61.433 62.300 -0.032 0.000 1.685 54 V CB -0.025 31.763 31.823 -0.058 0.000 1.046 54 V HN 0.156 nan 8.190 nan 0.000 0.469 55 D N 2.050 122.437 120.400 -0.021 0.000 5.864 55 D HA -0.149 4.491 4.640 -0.000 0.000 0.244 55 D C -0.014 176.269 176.300 -0.029 0.000 1.511 55 D CA 1.601 55.590 54.000 -0.020 0.000 1.451 55 D CB -0.141 40.648 40.800 -0.017 0.000 0.732 55 D HN 0.815 nan 8.370 nan 0.000 0.394 56 M N -0.257 119.328 119.600 -0.024 0.000 2.407 56 M HA 0.656 5.136 4.480 -0.000 0.000 0.235 56 M C 1.241 177.531 176.300 -0.017 0.000 0.846 56 M CA -0.819 54.465 55.300 -0.027 0.000 1.540 56 M CB 0.354 32.937 32.600 -0.028 0.000 1.274 56 M HN 0.234 nan 8.290 nan 0.000 0.802 57 V N 0.663 120.570 119.914 -0.012 0.000 5.117 57 V HA -0.310 3.810 4.120 -0.000 0.000 0.285 57 V C 0.257 176.348 176.094 -0.005 0.000 0.490 57 V CA 1.933 64.230 62.300 -0.005 0.000 0.728 57 V CB -3.189 28.633 31.823 -0.003 0.000 0.597 57 V HN 1.166 nan 8.190 nan 0.000 1.265 58 E N -1.430 118.765 120.200 -0.009 0.000 1.828 58 E HA -0.034 4.316 4.350 -0.000 0.000 0.253 58 E C 1.552 178.144 176.600 -0.014 0.000 1.065 58 E CA -0.081 56.315 56.400 -0.008 0.000 1.718 58 E CB -0.458 29.237 29.700 -0.009 0.000 3.776 58 E HN 0.270 nan 8.360 nan 0.000 0.951 59 K N 1.696 122.082 120.400 -0.024 0.000 2.074 59 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 59 K C 0.296 176.874 176.600 -0.037 0.000 1.048 59 K CA 2.026 58.291 56.287 -0.036 0.000 0.926 59 K CB -0.192 32.275 32.500 -0.055 0.000 0.713 59 K HN 0.252 nan 8.250 nan 0.000 0.444 60 L N -0.756 120.446 121.223 -0.035 0.000 2.409 60 L HA 0.390 4.730 4.340 -0.000 0.000 0.255 60 L C -0.627 176.241 176.870 -0.003 0.000 1.027 60 L CA -1.468 53.355 54.840 -0.029 0.000 0.834 60 L CB 0.690 42.711 42.059 -0.064 0.000 1.426 60 L HN 0.085 nan 8.230 nan 0.000 0.411 61 D N 0.859 121.270 120.400 0.019 0.000 2.314 61 D HA 0.194 4.834 4.640 -0.000 0.000 0.252 61 D C -0.647 175.690 176.300 0.063 0.000 1.295 61 D CA 0.077 54.106 54.000 0.049 0.000 0.995 61 D CB 0.608 41.459 40.800 0.085 0.000 1.125 61 D HN 0.417 nan 8.370 nan 0.000 0.537 62 L N 0.609 121.886 121.223 0.089 0.000 2.489 62 L HA 0.138 4.478 4.340 -0.000 0.000 0.257 62 L C -1.342 175.618 176.870 0.150 0.000 1.215 62 L CA -0.600 54.301 54.840 0.102 0.000 0.915 62 L CB -0.157 41.938 42.059 0.059 0.000 1.146 62 L HN 0.456 nan 8.230 nan 0.000 0.494 63 Y N 3.206 123.575 120.300 0.114 0.000 2.518 63 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 63 Y C -0.430 175.594 175.900 0.206 0.000 0.982 63 Y CA -0.681 57.518 58.100 0.165 0.000 1.234 63 Y CB 0.686 39.272 38.460 0.211 0.000 1.114 63 Y HN 0.392 nan 8.280 nan 0.000 0.515 64 I N 4.121 124.870 120.570 0.299 0.000 2.509 64 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 64 I C -0.285 175.990 176.117 0.263 0.000 1.020 64 I CA -0.216 61.250 61.300 0.277 0.000 1.088 64 I CB 2.444 40.547 38.000 0.172 0.000 1.267 64 I HN 0.422 nan 8.210 nan 0.000 0.430 65 T N 4.776 119.501 114.554 0.285 0.000 2.893 65 T HA 0.773 5.123 4.350 -0.000 0.000 0.291 65 T C -1.352 173.468 174.700 0.201 0.000 1.028 65 T CA -0.674 61.575 62.100 0.248 0.000 0.995 65 T CB 2.068 71.118 68.868 0.303 0.000 1.051 65 T HN 0.378 nan 8.240 nan 0.000 0.470 66 V N 2.285 122.313 119.914 0.190 0.000 2.891 66 V HA 0.825 4.945 4.120 -0.000 0.000 0.304 66 V C -1.943 174.246 176.094 0.158 0.000 1.171 66 V CA -0.623 61.780 62.300 0.173 0.000 0.943 66 V CB 2.236 34.177 31.823 0.197 0.000 1.037 66 V HN 0.743 nan 8.190 nan 0.000 0.427 67 K N 3.255 123.732 120.400 0.128 0.000 2.523 67 K HA 0.819 5.139 4.320 -0.000 0.000 0.257 67 K C -0.444 176.209 176.600 0.089 0.000 0.932 67 K CA 0.476 56.828 56.287 0.109 0.000 0.812 67 K CB 1.908 34.465 32.500 0.094 0.000 1.326 67 K HN 1.930 nan 8.250 nan 0.000 0.433 68 G N 1.257 110.105 108.800 0.081 0.000 3.277 68 G HA2 0.327 4.287 3.960 -0.000 0.000 0.684 68 G HA3 0.327 4.287 3.960 -0.000 0.000 0.684 68 G C 0.274 175.209 174.900 0.058 0.000 0.923 68 G CA 0.283 45.421 45.100 0.063 0.000 0.779 68 G HN 1.308 nan 8.290 nan 0.000 0.508 69 G N 0.414 109.244 108.800 0.050 0.000 2.236 69 G HA2 0.670 4.630 3.960 -0.000 0.000 0.231 69 G HA3 0.670 4.630 3.960 -0.000 0.000 0.231 69 G C 0.391 175.314 174.900 0.037 0.000 1.334 69 G CA 0.802 45.922 45.100 0.035 0.000 1.137 69 G HN 2.894 nan 8.290 nan 0.000 0.482 70 G N -0.965 107.846 108.800 0.018 0.000 2.552 70 G HA2 0.665 4.625 3.960 -0.000 0.000 0.288 70 G HA3 0.665 4.625 3.960 -0.000 0.000 0.288 70 G C 0.806 175.680 174.900 -0.044 0.000 1.358 70 G CA 0.526 45.634 45.100 0.014 0.000 1.305 70 G HN 2.054 nan 8.290 nan 0.000 0.602 71 I N 1.787 122.325 120.570 -0.054 0.000 4.730 71 I HA -0.425 3.745 4.170 -0.000 0.000 0.062 71 I C 2.272 178.182 176.117 -0.346 0.000 0.636 71 I CA 2.740 63.881 61.300 -0.265 0.000 0.533 71 I CB -1.567 36.340 38.000 -0.155 0.000 0.511 71 I HN 0.386 nan 8.210 nan 0.000 0.169 72 S N 0.809 116.382 115.700 -0.210 0.000 2.402 72 S HA 0.028 4.498 4.470 -0.000 0.000 0.229 72 S C 1.989 176.508 174.600 -0.136 0.000 1.021 72 S CA 1.235 59.330 58.200 -0.176 0.000 0.974 72 S CB -0.941 62.192 63.200 -0.111 0.000 0.800 72 S HN 0.885 nan 8.310 nan 0.000 0.484 73 G N 0.975 109.714 108.800 -0.101 0.000 2.404 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 73 G C 1.295 176.151 174.900 -0.073 0.000 1.189 73 G CA 0.366 45.425 45.100 -0.069 0.000 0.789 73 G HN 0.419 nan 8.290 nan 0.000 0.533 74 Q N 0.271 120.023 119.800 -0.080 0.000 2.014 74 Q HA -0.175 4.165 4.340 -0.000 0.000 0.207 74 Q C 3.066 179.000 176.000 -0.111 0.000 0.993 74 Q CA 1.568 57.334 55.803 -0.061 0.000 0.850 74 Q CB -0.433 28.290 28.738 -0.025 0.000 0.916 74 Q HN 0.427 nan 8.270 nan 0.000 0.417 75 A N 1.006 123.676 122.820 -0.250 0.000 1.915 75 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 75 A C 2.277 179.777 177.584 -0.139 0.000 1.198 75 A CA 2.167 54.048 52.037 -0.261 0.000 0.647 75 A CB -1.554 17.226 19.000 -0.367 0.000 0.825 75 A HN 0.566 nan 8.150 nan 0.000 0.456 76 G N -0.942 107.792 108.800 -0.109 0.000 2.446 76 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.217 76 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.217 76 G C 1.794 176.684 174.900 -0.017 0.000 1.168 76 G CA 1.722 46.787 45.100 -0.060 0.000 0.771 76 G HN 0.936 nan 8.290 nan 0.000 0.551 77 A N 0.873 123.687 122.820 -0.010 0.000 1.877 77 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 77 A C 2.413 180.028 177.584 0.052 0.000 1.186 77 A CA 1.426 53.489 52.037 0.042 0.000 0.620 77 A CB -0.433 18.585 19.000 0.030 0.000 0.822 77 A HN 0.387 nan 8.150 nan 0.000 0.443 78 I N -0.839 119.738 120.570 0.011 0.000 2.087 78 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 78 I C 2.716 178.814 176.117 -0.031 0.000 1.054 78 I CA 2.121 63.425 61.300 0.007 0.000 1.311 78 I CB -0.469 37.531 38.000 -0.000 0.000 1.024 78 I HN 0.420 nan 8.210 nan 0.000 0.402 79 R N 0.318 120.778 120.500 -0.068 0.000 2.122 79 R HA -0.320 4.020 4.340 -0.000 0.000 0.236 79 R C 2.545 178.782 176.300 -0.105 0.000 1.129 79 R CA 2.581 58.597 56.100 -0.139 0.000 0.925 79 R CB -0.676 29.513 30.300 -0.185 0.000 0.850 79 R HN 0.402 nan 8.270 nan 0.000 0.431 80 H N -0.701 118.303 119.070 -0.112 0.000 2.357 80 H HA -0.120 4.436 4.556 -0.000 0.000 0.296 80 H C 1.802 177.082 175.328 -0.081 0.000 1.108 80 H CA 2.369 58.377 56.048 -0.067 0.000 1.273 80 H CB -0.748 28.994 29.762 -0.034 0.000 1.367 80 H HN 0.467 nan 8.280 nan 0.000 0.498 81 G N 0.376 109.111 108.800 -0.108 0.000 2.433 81 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 81 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 81 G C 1.848 176.630 174.900 -0.197 0.000 1.186 81 G CA 1.187 46.176 45.100 -0.185 0.000 0.779 81 G HN 0.494 nan 8.290 nan 0.000 0.543 82 I N 0.672 121.162 120.570 -0.132 0.000 2.087 82 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 82 I C 3.010 179.049 176.117 -0.129 0.000 1.054 82 I CA 1.915 63.148 61.300 -0.111 0.000 1.311 82 I CB -0.772 37.165 38.000 -0.104 0.000 1.024 82 I HN 0.307 nan 8.210 nan 0.000 0.402 83 T N 0.523 114.982 114.554 -0.159 0.000 2.788 83 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 83 T C 2.048 176.659 174.700 -0.148 0.000 1.044 83 T CA 1.124 63.154 62.100 -0.117 0.000 1.139 83 T CB -0.180 68.649 68.868 -0.065 0.000 0.867 83 T HN 0.160 nan 8.240 nan 0.000 0.454 84 R N 0.590 120.925 120.500 -0.275 0.000 2.303 84 R HA 0.109 4.449 4.340 -0.000 0.000 0.225 84 R C 1.795 177.954 176.300 -0.235 0.000 1.114 84 R CA 0.996 56.902 56.100 -0.324 0.000 1.007 84 R CB -0.475 29.524 30.300 -0.501 0.000 0.861 84 R HN 0.546 nan 8.270 nan 0.000 0.471 85 A N -0.617 122.099 122.820 -0.173 0.000 2.508 85 A HA 0.154 4.474 4.320 -0.000 0.000 0.257 85 A C 0.738 178.323 177.584 0.002 0.000 1.226 85 A CA -0.272 51.701 52.037 -0.107 0.000 0.947 85 A CB 0.569 19.492 19.000 -0.128 0.000 1.079 85 A HN 0.144 nan 8.150 nan 0.000 0.531 86 L N 0.577 121.795 121.223 -0.009 0.000 3.168 86 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 86 L C 0.705 177.608 176.870 0.055 0.000 1.308 86 L CA 0.176 55.031 54.840 0.025 0.000 0.976 86 L CB 0.748 42.796 42.059 -0.019 0.000 1.383 86 L HN 0.459 nan 8.230 nan 0.000 0.572 87 M N -3.621 116.027 119.600 0.080 0.000 2.241 87 M HA 0.424 4.904 4.480 -0.000 0.000 0.374 87 M C 0.398 176.766 176.300 0.113 0.000 0.922 87 M CA 0.408 55.756 55.300 0.080 0.000 1.031 87 M CB 0.017 32.636 32.600 0.032 0.000 1.864 87 M HN 0.026 nan 8.290 nan 0.000 0.636 88 E N 0.719 121.025 120.200 0.176 0.000 2.042 88 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 88 E C 1.640 178.380 176.600 0.234 0.000 0.974 88 E CA 1.340 57.831 56.400 0.152 0.000 0.806 88 E CB -0.672 29.089 29.700 0.101 0.000 0.769 88 E HN 0.437 nan 8.360 nan 0.000 0.451 89 Y N 1.432 121.930 120.300 0.330 0.000 2.096 89 Y HA -0.224 4.326 4.550 -0.000 0.000 0.278 89 Y C 0.359 176.343 175.900 0.140 0.000 1.192 89 Y CA 1.837 60.131 58.100 0.324 0.000 1.143 89 Y CB 0.310 38.900 38.460 0.216 0.000 0.963 89 Y HN -0.049 nan 8.280 nan 0.000 0.505 90 D N -1.073 119.538 120.400 0.351 0.000 2.896 90 D HA 0.092 4.732 4.640 -0.000 0.000 0.241 90 D C -0.576 175.798 176.300 0.123 0.000 1.188 90 D CA -0.268 53.862 54.000 0.217 0.000 0.879 90 D CB 1.685 42.609 40.800 0.206 0.000 1.553 90 D HN 0.085 nan 8.370 nan 0.000 0.515 91 E N 1.144 121.394 120.200 0.083 0.000 2.445 91 E HA 0.019 4.369 4.350 -0.000 0.000 0.189 91 E C 0.453 177.079 176.600 0.044 0.000 1.069 91 E CA 0.199 56.630 56.400 0.053 0.000 0.871 91 E CB -0.078 29.643 29.700 0.035 0.000 0.991 91 E HN 0.264 nan 8.360 nan 0.000 0.481 92 S N -0.798 114.932 115.700 0.051 0.000 2.661 92 S HA 0.217 4.687 4.470 -0.000 0.000 0.245 92 S C 0.711 175.332 174.600 0.036 0.000 1.117 92 S CA -0.577 57.646 58.200 0.038 0.000 1.091 92 S CB 0.087 63.308 63.200 0.036 0.000 0.887 92 S HN 0.178 nan 8.310 nan 0.000 0.491 93 L N 0.567 121.814 121.223 0.040 0.000 2.731 93 L HA 0.383 4.723 4.340 -0.000 0.000 0.240 93 L C 2.175 179.064 176.870 0.032 0.000 1.120 93 L CA 0.193 55.054 54.840 0.035 0.000 0.913 93 L CB -0.321 41.762 42.059 0.041 0.000 1.213 93 L HN 0.328 nan 8.230 nan 0.000 0.515 94 R N -0.066 120.451 120.500 0.029 0.000 2.082 94 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 94 R C 2.228 178.539 176.300 0.018 0.000 1.136 94 R CA 1.571 57.685 56.100 0.024 0.000 0.935 94 R CB -0.997 29.315 30.300 0.019 0.000 0.842 94 R HN 0.143 nan 8.270 nan 0.000 0.430 95 S N 1.215 116.923 115.700 0.012 0.000 2.380 95 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 95 S C 1.359 175.957 174.600 -0.002 0.000 1.043 95 S CA 1.377 59.579 58.200 0.003 0.000 1.038 95 S CB -0.078 63.124 63.200 0.003 0.000 0.872 95 S HN 0.304 nan 8.310 nan 0.000 0.456 96 E N 0.364 120.568 120.200 0.006 0.000 2.516 96 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 96 E C 1.412 178.017 176.600 0.008 0.000 1.069 96 E CA 0.364 56.767 56.400 0.005 0.000 0.876 96 E CB -0.064 29.645 29.700 0.015 0.000 0.843 96 E HN 0.546 nan 8.360 nan 0.000 0.530 97 L N -0.898 120.333 121.223 0.012 0.000 2.653 97 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 97 L C 2.302 179.146 176.870 -0.042 0.000 1.055 97 L CA -0.133 54.727 54.840 0.032 0.000 0.880 97 L CB 0.107 42.229 42.059 0.105 0.000 1.195 97 L HN -0.076 nan 8.230 nan 0.000 0.492 98 R N 1.569 122.051 120.500 -0.030 0.000 2.081 98 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 98 R C 2.217 178.457 176.300 -0.100 0.000 1.131 98 R CA 1.847 57.919 56.100 -0.048 0.000 0.960 98 R CB -0.313 29.973 30.300 -0.023 0.000 0.856 98 R HN 0.383 nan 8.270 nan 0.000 0.436 99 K N 0.512 120.856 120.400 -0.094 0.000 2.103 99 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 99 K C 2.002 178.486 176.600 -0.192 0.000 1.048 99 K CA 1.720 57.941 56.287 -0.110 0.000 0.930 99 K CB -0.232 32.223 32.500 -0.076 0.000 0.716 99 K HN 0.098 nan 8.250 nan 0.000 0.444 100 A N 1.146 123.786 122.820 -0.299 0.000 2.016 100 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 100 A C 1.604 178.718 177.584 -0.783 0.000 1.162 100 A CA 0.862 52.541 52.037 -0.598 0.000 0.662 100 A CB -0.639 17.855 19.000 -0.844 0.000 0.812 100 A HN 0.691 nan 8.150 nan 0.000 0.450 101 G N -2.341 106.147 108.800 -0.520 0.000 2.325 101 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 101 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 101 G C 0.092 174.880 174.900 -0.186 0.000 1.108 101 G CA 0.331 45.250 45.100 -0.303 0.000 0.881 101 G HN 0.302 nan 8.290 nan 0.000 0.494 102 F N -0.549 119.421 119.950 0.032 0.000 2.557 102 F HA 0.200 4.727 4.527 -0.000 0.000 0.278 102 F C 2.339 178.218 175.800 0.132 0.000 1.051 102 F CA 0.653 58.690 58.000 0.062 0.000 1.357 102 F CB -0.581 38.436 39.000 0.029 0.000 1.104 102 F HN 0.478 nan 8.300 nan 0.000 0.654 103 V N -0.919 119.150 119.914 0.258 0.000 3.515 103 V HA 0.162 4.282 4.120 -0.000 0.000 0.298 103 V C -0.133 176.106 176.094 0.242 0.000 1.206 103 V CA 0.532 62.953 62.300 0.201 0.000 1.253 103 V CB -2.145 29.735 31.823 0.094 0.000 1.035 103 V HN 0.178 nan 8.190 nan 0.000 0.428 104 T N 1.753 116.441 114.554 0.223 0.000 2.812 104 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 104 T C -0.251 174.420 174.700 -0.049 0.000 0.990 104 T CA -0.463 61.691 62.100 0.090 0.000 0.960 104 T CB 1.753 70.644 68.868 0.039 0.000 0.948 104 T HN 0.318 nan 8.240 nan 0.000 0.438 105 R N 3.556 123.961 120.500 -0.159 0.000 2.248 105 R HA 0.092 4.432 4.340 -0.000 0.000 0.337 105 R C -0.570 175.643 176.300 -0.144 0.000 1.085 105 R CA -0.489 55.428 56.100 -0.304 0.000 0.934 105 R CB -0.005 30.135 30.300 -0.266 0.000 1.034 105 R HN 0.677 nan 8.270 nan 0.000 0.465 106 D N 3.198 123.525 120.400 -0.123 0.000 2.398 106 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 106 D C 0.451 176.711 176.300 -0.066 0.000 1.287 106 D CA -0.121 53.838 54.000 -0.069 0.000 0.992 106 D CB 0.633 41.405 40.800 -0.047 0.000 1.071 106 D HN 0.330 nan 8.370 nan 0.000 0.514 107 A N 3.417 126.204 122.820 -0.055 0.000 2.233 107 A HA -0.047 4.273 4.320 -0.000 0.000 0.230 107 A C 0.839 178.404 177.584 -0.032 0.000 1.347 107 A CA -0.443 51.567 52.037 -0.045 0.000 1.087 107 A CB -0.538 18.441 19.000 -0.036 0.000 0.871 107 A HN 0.405 nan 8.150 nan 0.000 0.519 108 R N 1.005 121.486 120.500 -0.032 0.000 3.710 108 R HA 0.094 4.434 4.340 -0.000 0.000 0.201 108 R C 0.448 176.735 176.300 -0.020 0.000 1.641 108 R CA -0.086 56.000 56.100 -0.023 0.000 1.390 108 R CB -0.215 30.072 30.300 -0.022 0.000 1.341 108 R HN 0.746 nan 8.270 nan 0.000 0.728 109 Q N 1.219 121.008 119.800 -0.018 0.000 2.382 109 Q HA 0.201 4.541 4.340 -0.000 0.000 0.229 109 Q C 0.286 176.280 176.000 -0.010 0.000 1.006 109 Q CA -0.678 55.117 55.803 -0.013 0.000 0.916 109 Q CB 1.063 29.794 28.738 -0.011 0.000 1.235 109 Q HN 0.324 nan 8.270 nan 0.000 0.512 110 V N -0.210 119.700 119.914 -0.007 0.000 3.185 110 V HA 0.278 4.398 4.120 -0.000 0.000 0.305 110 V C -0.302 175.789 176.094 -0.005 0.000 1.090 110 V CA -0.600 61.697 62.300 -0.006 0.000 1.107 110 V CB 1.165 32.986 31.823 -0.003 0.000 1.061 110 V HN 0.832 nan 8.190 nan 0.000 0.480 111 E N 1.643 121.841 120.200 -0.004 0.000 2.174 111 E HA 0.383 4.733 4.350 -0.000 0.000 0.282 111 E C 0.172 176.770 176.600 -0.003 0.000 0.992 111 E CA -0.574 55.824 56.400 -0.004 0.000 0.803 111 E CB 0.898 30.596 29.700 -0.005 0.000 1.090 111 E HN 0.838 nan 8.360 nan 0.000 0.396 112 R N 3.495 123.994 120.500 -0.003 0.000 2.538 112 R HA 0.054 4.394 4.340 -0.000 0.000 0.282 112 R C 0.198 176.496 176.300 -0.002 0.000 1.009 112 R CA -0.302 55.797 56.100 -0.002 0.000 1.063 112 R CB 0.539 30.838 30.300 -0.002 0.000 0.945 112 R HN 0.301 nan 8.270 nan 0.000 0.414 113 K N 2.794 123.193 120.400 -0.001 0.000 2.455 113 K HA -0.059 4.261 4.320 -0.000 0.000 0.269 113 K C -0.737 175.862 176.600 -0.002 0.000 0.972 113 K CA 0.552 56.838 56.287 -0.001 0.000 0.938 113 K CB 0.487 32.987 32.500 0.000 0.000 0.931 113 K HN 0.669 nan 8.250 nan 0.000 0.507 114 K N 1.717 122.116 120.400 -0.003 0.000 2.422 114 K HA 0.193 4.513 4.320 -0.000 0.000 0.251 114 K C -1.263 175.334 176.600 -0.004 0.000 0.933 114 K CA -0.868 55.416 56.287 -0.004 0.000 0.798 114 K CB 2.328 34.824 32.500 -0.007 0.000 1.238 114 K HN 0.375 nan 8.250 nan 0.000 0.428 115 V N 2.580 122.492 119.914 -0.004 0.000 2.493 115 V HA 0.278 4.398 4.120 -0.000 0.000 0.292 115 V C 0.901 176.991 176.094 -0.006 0.000 1.016 115 V CA 2.174 64.471 62.300 -0.004 0.000 1.097 115 V CB -0.291 31.530 31.823 -0.004 0.000 0.947 115 V HN 1.037 nan 8.190 nan 0.000 0.479 116 G N 4.690 113.487 108.800 -0.005 0.000 2.213 116 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.226 116 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.226 116 G C -0.149 174.747 174.900 -0.007 0.000 0.992 116 G CA 0.095 45.191 45.100 -0.007 0.000 0.632 116 G HN 0.945 nan 8.290 nan 0.000 0.511 117 L N 0.174 121.394 121.223 -0.005 0.000 2.329 117 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 117 L C 1.724 178.594 176.870 0.000 0.000 1.014 117 L CA -1.182 53.656 54.840 -0.003 0.000 0.814 117 L CB 1.437 43.493 42.059 -0.006 0.000 1.257 117 L HN -0.020 nan 8.230 nan 0.000 0.424 118 R N 1.721 122.223 120.500 0.003 0.000 2.193 118 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 118 R C -0.226 176.076 176.300 0.004 0.000 1.110 118 R CA 0.955 57.058 56.100 0.005 0.000 0.988 118 R CB -0.051 30.254 30.300 0.008 0.000 0.871 118 R HN 0.573 nan 8.270 nan 0.000 0.458 119 K N -2.655 117.746 120.400 0.002 0.000 2.556 119 K HA 0.356 4.676 4.320 -0.000 0.000 0.322 119 K C -0.148 176.452 176.600 -0.000 0.000 1.420 119 K CA 0.219 56.507 56.287 0.001 0.000 1.044 119 K CB 0.679 33.180 32.500 0.003 0.000 1.427 119 K HN -0.052 nan 8.250 nan 0.000 0.509 120 A N 1.697 124.516 122.820 -0.002 0.000 2.617 120 A HA -0.328 3.992 4.320 -0.000 0.000 0.236 120 A C 1.429 179.010 177.584 -0.005 0.000 0.551 120 A CA 1.852 53.887 52.037 -0.003 0.000 1.144 120 A CB -1.111 17.888 19.000 -0.002 0.000 1.384 120 A HN 0.709 nan 8.150 nan 0.000 0.694 121 R N -2.504 117.994 120.500 -0.004 0.000 2.851 121 R HA 0.113 4.453 4.340 -0.000 0.000 0.177 121 R C 0.746 177.044 176.300 -0.003 0.000 0.888 121 R CA 0.331 56.428 56.100 -0.005 0.000 1.326 121 R CB -0.141 30.156 30.300 -0.005 0.000 1.668 121 R HN 0.528 nan 8.270 nan 0.000 0.575 122 R N 3.026 123.526 120.500 -0.000 0.000 2.543 122 R HA -0.017 4.323 4.340 -0.000 0.000 0.348 122 R C -0.231 176.071 176.300 0.004 0.000 0.981 122 R CA 0.292 56.394 56.100 0.003 0.000 1.019 122 R CB -0.302 30.001 30.300 0.005 0.000 0.944 122 R HN -0.153 nan 8.270 nan 0.000 0.425 123 R N 4.953 125.455 120.500 0.003 0.000 2.441 123 R HA 0.377 4.717 4.340 -0.000 0.000 0.284 123 R C -2.114 174.196 176.300 0.017 0.000 1.070 123 R CA -1.667 54.435 56.100 0.002 0.000 1.047 123 R CB 0.657 30.951 30.300 -0.010 0.000 1.016 123 R HN 0.485 nan 8.270 nan 0.000 0.477 124 P HA 0.154 nan 4.420 nan 0.000 0.274 124 P C -0.939 176.405 177.300 0.073 0.000 1.231 124 P CA -0.499 62.625 63.100 0.039 0.000 0.790 124 P CB 0.835 32.555 31.700 0.033 0.000 0.951 125 Q N 0.988 120.846 119.800 0.096 0.000 2.677 125 Q HA 0.375 4.715 4.340 -0.000 0.000 0.187 125 Q C 0.034 176.205 176.000 0.285 0.000 1.146 125 Q CA 0.454 56.357 55.803 0.166 0.000 1.224 125 Q CB -0.037 28.761 28.738 0.100 0.000 1.268 125 Q HN 0.639 nan 8.270 nan 0.000 0.674 126 F N -3.020 116.930 119.950 -0.000 0.000 2.409 126 F HA 0.367 4.894 4.527 -0.000 0.000 0.375 126 F C -0.438 175.362 175.800 -0.000 0.000 1.394 126 F CA -0.550 57.450 58.000 -0.000 0.000 1.034 126 F CB -0.230 38.770 39.000 -0.000 0.000 1.629 126 F HN 0.453 nan 8.300 nan 0.000 0.484 127 S N 0.499 116.043 115.700 -0.261 0.000 2.650 127 S HA 0.268 4.738 4.470 -0.000 0.000 0.251 127 S C 1.124 175.575 174.600 -0.249 0.000 1.325 127 S CA 0.596 58.603 58.200 -0.322 0.000 0.967 127 S CB 0.859 63.963 63.200 -0.160 0.000 1.000 127 S HN 0.765 nan 8.310 nan 0.000 0.584 128 K N -1.023 119.267 120.400 -0.184 0.000 3.606 128 K HA -0.225 4.095 4.320 -0.000 0.000 0.289 128 K C 0.070 176.591 176.600 -0.132 0.000 1.221 128 K CA 1.599 57.813 56.287 -0.121 0.000 1.028 128 K CB -1.301 31.155 32.500 -0.074 0.000 1.299 128 K HN 0.861 nan 8.250 nan 0.000 0.454 129 R N 0.000 120.362 120.500 -0.229 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 129 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535