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 2oe9_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.796 176.300 -0.841 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.889 0.000 0.988 1 M CB 0.000 31.624 32.600 -1.627 0.000 1.302 2 N N 2.006 120.288 118.700 -0.696 0.000 3.039 2 N HA 0.497 5.236 4.740 -0.001 0.000 0.257 2 N C -0.069 175.280 175.510 -0.268 0.000 1.497 2 N CA -0.737 52.135 53.050 -0.298 0.000 0.861 2 N CB 0.282 38.744 38.487 -0.041 0.000 1.479 2 N HN 0.591 nan 8.380 nan 0.000 0.547 3 I N -0.359 120.166 120.570 -0.075 0.000 2.264 3 I HA -0.044 4.125 4.170 -0.001 0.000 0.248 3 I C 1.089 177.039 176.117 -0.278 0.000 1.111 3 I CA 1.444 62.633 61.300 -0.185 0.000 1.382 3 I CB -0.493 37.354 38.000 -0.255 0.000 1.060 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.906 120.782 119.950 -0.124 0.000 2.084 4 F HA -0.162 4.365 4.527 -0.001 0.000 0.296 4 F C 2.522 178.361 175.800 0.065 0.000 1.111 4 F CA 1.865 59.849 58.000 -0.027 0.000 1.224 4 F CB -0.808 38.150 39.000 -0.070 0.000 0.991 4 F HN 0.080 nan 8.300 nan 0.000 0.471 5 E N -0.078 120.172 120.200 0.084 0.000 2.077 5 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 5 E C 2.213 178.733 176.600 -0.133 0.000 0.989 5 E CA 1.352 57.725 56.400 -0.046 0.000 0.800 5 E CB -0.296 29.303 29.700 -0.169 0.000 0.746 5 E HN 0.416 nan 8.360 nan 0.000 0.452 6 M N 0.679 120.105 119.600 -0.290 0.000 2.065 6 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 6 M C 2.160 178.359 176.300 -0.169 0.000 1.069 6 M CA 1.593 56.639 55.300 -0.424 0.000 1.110 6 M CB -0.058 32.215 32.600 -0.545 0.000 1.328 6 M HN 0.128 nan 8.290 nan 0.000 0.405 7 L N -0.338 120.815 121.223 -0.116 0.000 2.201 7 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 7 L C 2.580 179.374 176.870 -0.127 0.000 1.105 7 L CA 0.892 55.659 54.840 -0.121 0.000 0.775 7 L CB -0.579 41.334 42.059 -0.244 0.000 0.913 7 L HN 0.329 nan 8.230 nan 0.000 0.440 8 R N 0.845 121.295 120.500 -0.085 0.000 2.092 8 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 8 R C 1.988 178.244 176.300 -0.074 0.000 1.119 8 R CA 1.566 57.567 56.100 -0.165 0.000 0.970 8 R CB -0.474 29.781 30.300 -0.076 0.000 0.864 8 R HN 0.265 nan 8.270 nan 0.000 0.440 9 I N 0.430 120.998 120.570 -0.003 0.000 2.202 9 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 9 I C 1.435 177.596 176.117 0.073 0.000 1.091 9 I CA 1.573 62.910 61.300 0.061 0.000 1.368 9 I CB -0.282 37.825 38.000 0.178 0.000 1.058 9 I HN 0.165 nan 8.210 nan 0.000 0.410 10 D N 0.351 120.817 120.400 0.111 0.000 2.178 10 D HA -0.127 4.513 4.640 -0.001 0.000 0.202 10 D C 2.054 178.396 176.300 0.071 0.000 0.974 10 D CA 1.041 55.110 54.000 0.116 0.000 0.841 10 D CB -0.044 40.858 40.800 0.171 0.000 0.953 10 D HN 0.353 nan 8.370 nan 0.000 0.478 11 E N -0.116 120.098 120.200 0.022 0.000 2.340 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.198 11 E C 1.365 177.964 176.600 -0.001 0.000 0.961 11 E CA 0.485 56.914 56.400 0.049 0.000 0.905 11 E CB 0.751 30.486 29.700 0.058 0.000 0.884 11 E HN 0.178 nan 8.360 nan 0.000 0.491 12 G N 1.628 110.394 108.800 -0.057 0.000 2.741 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G C -0.933 173.901 174.900 -0.110 0.000 1.364 12 G CA -0.118 44.930 45.100 -0.087 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.177 120.979 121.223 -0.112 0.000 2.439 13 L HA 0.876 5.215 4.340 -0.001 0.000 0.270 13 L C -0.107 176.704 176.870 -0.100 0.000 0.972 13 L CA -0.635 54.153 54.840 -0.086 0.000 0.836 13 L CB 1.715 43.730 42.059 -0.073 0.000 1.255 13 L HN 0.807 nan 8.230 nan 0.000 0.404 14 R N 5.235 125.692 120.500 -0.072 0.000 2.575 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.293 14 R C -0.007 176.344 176.300 0.085 0.000 0.983 14 R CA -0.721 55.338 56.100 -0.068 0.000 0.887 14 R CB 1.938 32.053 30.300 -0.307 0.000 1.184 14 R HN 0.711 nan 8.270 nan 0.000 0.445 15 L N 1.291 122.551 121.223 0.061 0.000 2.607 15 L HA 0.201 4.540 4.340 -0.001 0.000 0.228 15 L C 0.448 177.373 176.870 0.091 0.000 1.123 15 L CA 0.341 55.225 54.840 0.073 0.000 0.890 15 L CB -0.081 42.001 42.059 0.039 0.000 1.103 15 L HN 0.379 nan 8.230 nan 0.000 0.468 16 K N 0.714 121.186 120.400 0.121 0.000 2.259 16 K HA 0.440 4.759 4.320 -0.001 0.000 0.249 16 K C -0.282 176.447 176.600 0.216 0.000 0.942 16 K CA -0.594 55.768 56.287 0.125 0.000 0.816 16 K CB 1.465 34.019 32.500 0.091 0.000 1.155 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 5.159 125.821 120.570 0.154 0.000 2.826 17 I HA -0.041 4.128 4.170 -0.001 0.000 0.295 17 I C -0.268 176.010 176.117 0.269 0.000 1.213 17 I CA 0.637 62.029 61.300 0.152 0.000 1.436 17 I CB -0.275 37.748 38.000 0.039 0.000 1.348 17 I HN 0.637 nan 8.210 nan 0.000 0.570 18 Y N 4.449 124.851 120.300 0.170 0.000 2.638 18 Y HA 0.651 5.200 4.550 -0.001 0.000 0.339 18 Y C -1.090 174.913 175.900 0.171 0.000 1.084 18 Y CA -1.567 56.625 58.100 0.154 0.000 1.068 18 Y CB 0.967 39.482 38.460 0.091 0.000 1.294 18 Y HN 0.246 nan 8.280 nan 0.000 0.480 19 K N 2.220 122.745 120.400 0.209 0.000 2.159 19 K HA 0.206 4.525 4.320 -0.001 0.000 0.266 19 K C -0.883 175.792 176.600 0.124 0.000 0.975 19 K CA -0.833 55.457 56.287 0.005 0.000 0.865 19 K CB 1.135 33.582 32.500 -0.088 0.000 1.087 19 K HN 0.831 nan 8.250 nan 0.000 0.446 20 D N 0.591 120.997 120.400 0.010 0.000 2.398 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.264 20 D C 1.138 177.460 176.300 0.037 0.000 1.263 20 D CA -0.190 53.877 54.000 0.113 0.000 1.037 20 D CB -0.019 40.832 40.800 0.086 0.000 1.101 20 D HN 0.554 nan 8.370 nan 0.000 0.551 21 T N -3.298 111.284 114.554 0.047 0.000 3.007 21 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 21 T C 1.017 175.669 174.700 -0.079 0.000 1.107 21 T CA 0.764 62.867 62.100 0.004 0.000 1.118 21 T CB -0.200 68.689 68.868 0.036 0.000 0.889 21 T HN 0.368 nan 8.240 nan 0.000 0.506 22 E N 0.829 120.929 120.200 -0.167 0.000 2.474 22 E HA 0.255 4.604 4.350 -0.001 0.000 0.195 22 E C 1.580 177.817 176.600 -0.605 0.000 1.039 22 E CA 0.520 56.691 56.400 -0.382 0.000 0.881 22 E CB 0.181 29.575 29.700 -0.509 0.000 0.970 22 E HN 0.725 nan 8.360 nan 0.000 0.486 23 G N 1.198 109.755 108.800 -0.406 0.000 2.141 23 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.242 23 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.242 23 G C -0.113 174.544 174.900 -0.405 0.000 0.982 23 G CA -0.007 44.872 45.100 -0.370 0.000 0.662 23 G HN 0.298 nan 8.290 nan 0.000 0.527 24 Y N -0.457 119.733 120.300 -0.182 0.000 2.323 24 Y HA 0.548 5.097 4.550 -0.001 0.000 0.331 24 Y C 1.035 176.786 175.900 -0.248 0.000 1.092 24 Y CA -1.439 56.527 58.100 -0.224 0.000 1.150 24 Y CB 0.773 39.162 38.460 -0.118 0.000 1.200 24 Y HN 0.181 nan 8.280 nan 0.000 0.472 25 Y N 2.022 122.368 120.300 0.077 0.000 2.717 25 Y HA 0.090 4.639 4.550 -0.001 0.000 0.330 25 Y C 0.541 176.359 175.900 -0.137 0.000 1.217 25 Y CA 0.484 58.555 58.100 -0.048 0.000 1.506 25 Y CB 0.373 38.822 38.460 -0.019 0.000 1.268 25 Y HN 0.539 nan 8.280 nan 0.000 0.561 26 T N 4.573 119.030 114.554 -0.163 0.000 2.868 26 T HA 0.636 4.985 4.350 -0.001 0.000 0.306 26 T C -1.371 173.060 174.700 -0.448 0.000 1.224 26 T CA -0.707 61.170 62.100 -0.372 0.000 1.012 26 T CB 2.044 70.531 68.868 -0.635 0.000 1.221 26 T HN 0.504 nan 8.240 nan 0.000 0.499 27 I N -0.074 120.425 120.570 -0.117 0.000 3.095 27 I HA 0.626 4.795 4.170 -0.001 0.000 0.310 27 I C 0.650 176.953 176.117 0.310 0.000 1.196 27 I CA 0.477 61.865 61.300 0.147 0.000 0.985 27 I CB 1.673 39.754 38.000 0.135 0.000 1.250 27 I HN 0.918 nan 8.210 nan 0.000 0.446 28 G N 4.827 113.825 108.800 0.330 0.000 2.536 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.280 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.280 28 G C -0.034 174.988 174.900 0.204 0.000 1.152 28 G CA 0.341 45.568 45.100 0.211 0.000 0.970 28 G HN 0.733 nan 8.290 nan 0.000 0.549 29 I N 2.793 123.445 120.570 0.136 0.000 2.448 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.284 29 I C 1.402 177.666 176.117 0.244 0.000 1.135 29 I CA 0.716 62.010 61.300 -0.011 0.000 1.207 29 I CB 0.272 37.942 38.000 -0.549 0.000 1.548 29 I HN 1.759 nan 8.210 nan 0.000 0.543 30 G N 2.713 111.724 108.800 0.350 0.000 2.249 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.273 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.273 30 G C 0.176 175.238 174.900 0.269 0.000 1.036 30 G CA 0.124 45.457 45.100 0.388 0.000 0.824 30 G HN 0.754 nan 8.290 nan 0.000 0.504 31 H N -0.405 118.761 119.070 0.159 0.000 3.004 31 H HA 0.504 5.059 4.556 -0.001 0.000 0.267 31 H C 0.703 176.022 175.328 -0.016 0.000 1.165 31 H CA -0.800 55.282 56.048 0.056 0.000 1.450 31 H CB 0.372 30.188 29.762 0.091 0.000 1.488 31 H HN 0.378 nan 8.280 nan 0.000 0.478 32 L N 5.647 126.621 121.223 -0.414 0.000 2.462 32 L HA 0.066 4.405 4.340 -0.001 0.000 0.272 32 L C -0.161 176.530 176.870 -0.299 0.000 1.166 32 L CA 0.455 55.126 54.840 -0.281 0.000 0.880 32 L CB 0.277 42.198 42.059 -0.230 0.000 1.142 32 L HN 0.852 nan 8.230 nan 0.000 0.473 33 L N 3.011 124.179 121.223 -0.091 0.000 2.189 33 L HA 0.247 4.587 4.340 -0.001 0.000 0.199 33 L C 0.862 177.714 176.870 -0.030 0.000 1.074 33 L CA 0.822 55.658 54.840 -0.008 0.000 0.783 33 L CB -0.137 41.960 42.059 0.063 0.000 0.955 33 L HN 0.790 nan 8.230 nan 0.000 0.460 34 T N -1.877 112.669 114.554 -0.012 0.000 2.885 34 T HA 0.222 4.571 4.350 -0.001 0.000 0.322 34 T C -0.389 174.260 174.700 -0.086 0.000 1.387 34 T CA -0.660 61.417 62.100 -0.038 0.000 1.041 34 T CB 1.587 70.471 68.868 0.027 0.000 1.287 34 T HN -0.004 nan 8.240 nan 0.000 0.491 35 K N 1.176 121.442 120.400 -0.223 0.000 2.404 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 35 K C 0.803 177.360 176.600 -0.073 0.000 1.023 35 K CA -0.113 55.922 56.287 -0.420 0.000 1.094 35 K CB 0.403 32.478 32.500 -0.708 0.000 0.841 35 K HN 0.436 nan 8.250 nan 0.000 0.523 36 S N 1.847 117.556 115.700 0.016 0.000 2.564 36 S HA 0.130 4.599 4.470 -0.001 0.000 0.278 36 S C -1.937 172.766 174.600 0.172 0.000 1.333 36 S CA -1.403 56.845 58.200 0.080 0.000 1.048 36 S CB 0.841 64.080 63.200 0.065 0.000 0.900 36 S HN -0.072 nan 8.310 nan 0.000 0.505 37 P HA 0.067 nan 4.420 nan 0.000 0.239 37 P C -0.160 177.324 177.300 0.305 0.000 1.184 37 P CA 0.291 63.492 63.100 0.169 0.000 0.760 37 P CB 0.068 31.827 31.700 0.098 0.000 0.884 38 S N 0.243 116.100 115.700 0.261 0.000 2.430 38 S HA 0.189 4.658 4.470 -0.001 0.000 0.289 38 S C 0.989 175.613 174.600 0.040 0.000 1.143 38 S CA -0.709 57.585 58.200 0.157 0.000 1.067 38 S CB 0.088 63.330 63.200 0.069 0.000 0.964 38 S HN -0.116 nan 8.310 nan 0.000 0.485 39 L N 5.957 127.107 121.223 -0.122 0.000 2.131 39 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 39 L C 1.856 178.548 176.870 -0.296 0.000 1.092 39 L CA 1.814 56.335 54.840 -0.532 0.000 0.759 39 L CB -0.685 41.157 42.059 -0.361 0.000 0.903 39 L HN 0.683 nan 8.230 nan 0.000 0.435 40 N N -0.087 118.533 118.700 -0.134 0.000 2.270 40 N HA -0.073 4.666 4.740 -0.001 0.000 0.181 40 N C 1.824 177.292 175.510 -0.070 0.000 1.016 40 N CA 1.284 54.282 53.050 -0.086 0.000 0.870 40 N CB -0.205 38.255 38.487 -0.044 0.000 0.979 40 N HN 0.504 nan 8.380 nan 0.000 0.431 41 A N 1.167 123.958 122.820 -0.049 0.000 1.933 41 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 41 A C 2.378 179.937 177.584 -0.041 0.000 1.175 41 A CA 1.807 53.830 52.037 -0.024 0.000 0.628 41 A CB -0.615 18.393 19.000 0.013 0.000 0.814 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 A N -0.216 122.543 122.820 -0.102 0.000 1.873 42 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 42 A C 2.111 179.636 177.584 -0.098 0.000 1.186 42 A CA 1.735 53.702 52.037 -0.115 0.000 0.616 42 A CB -0.420 18.377 19.000 -0.339 0.000 0.823 42 A HN 0.518 nan 8.150 nan 0.000 0.442 43 K N -0.318 120.005 120.400 -0.128 0.000 2.057 43 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 43 K C 2.470 179.044 176.600 -0.043 0.000 1.049 43 K CA 1.462 57.701 56.287 -0.080 0.000 0.931 43 K CB -0.209 32.240 32.500 -0.084 0.000 0.714 43 K HN 0.483 nan 8.250 nan 0.000 0.440 44 S N 0.940 116.617 115.700 -0.039 0.000 2.368 44 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 44 S C 1.812 176.407 174.600 -0.009 0.000 1.029 44 S CA 1.129 59.316 58.200 -0.020 0.000 0.988 44 S CB -0.091 63.098 63.200 -0.018 0.000 0.838 44 S HN 0.184 nan 8.310 nan 0.000 0.462 45 E N 0.931 121.128 120.200 -0.004 0.000 2.085 45 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 45 E C 2.082 178.699 176.600 0.028 0.000 0.994 45 E CA 0.960 57.369 56.400 0.016 0.000 0.801 45 E CB -0.672 29.043 29.700 0.024 0.000 0.743 45 E HN 0.494 nan 8.360 nan 0.000 0.453 46 L N 1.909 123.144 121.223 0.019 0.000 2.017 46 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 46 L C 1.552 178.424 176.870 0.004 0.000 1.073 46 L CA 1.938 56.789 54.840 0.019 0.000 0.745 46 L CB -0.529 41.536 42.059 0.011 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.362 120.037 120.400 -0.002 0.000 2.144 47 D HA -0.235 4.404 4.640 -0.001 0.000 0.199 47 D C 2.139 178.438 176.300 -0.002 0.000 0.984 47 D CA 1.480 55.477 54.000 -0.004 0.000 0.834 47 D CB -0.096 40.700 40.800 -0.007 0.000 0.955 47 D HN 0.425 nan 8.370 nan 0.000 0.465 48 K N 0.629 121.030 120.400 0.002 0.000 2.057 48 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 48 K C 1.969 178.572 176.600 0.005 0.000 1.049 48 K CA 1.338 57.628 56.287 0.005 0.000 0.931 48 K CB -0.046 32.459 32.500 0.008 0.000 0.714 48 K HN 0.029 nan 8.250 nan 0.000 0.440 49 A N 0.977 123.802 122.820 0.008 0.000 1.930 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 49 A C 1.934 179.499 177.584 -0.032 0.000 1.175 49 A CA 1.180 53.212 52.037 -0.008 0.000 0.627 49 A CB -0.276 18.715 19.000 -0.014 0.000 0.815 49 A HN 0.328 nan 8.150 nan 0.000 0.443 50 I N -1.524 119.031 120.570 -0.025 0.000 3.228 50 I HA 0.126 4.295 4.170 -0.001 0.000 0.279 50 I C 1.744 177.854 176.117 -0.012 0.000 1.221 50 I CA 1.240 62.526 61.300 -0.022 0.000 1.458 50 I CB -1.312 36.678 38.000 -0.018 0.000 1.105 50 I HN 0.503 nan 8.210 nan 0.000 0.445 51 G N 3.039 111.834 108.800 -0.008 0.000 2.160 51 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 51 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 51 G C 0.348 175.246 174.900 -0.004 0.000 1.022 51 G CA 0.587 45.684 45.100 -0.005 0.000 0.741 51 G HN 0.616 nan 8.290 nan 0.000 0.508 52 R N -2.188 118.310 120.500 -0.004 0.000 2.728 52 R HA 0.503 4.843 4.340 -0.001 0.000 0.274 52 R C -0.968 175.330 176.300 -0.004 0.000 1.030 52 R CA -0.886 55.212 56.100 -0.003 0.000 0.876 52 R CB 0.243 30.541 30.300 -0.003 0.000 1.259 52 R HN 0.036 nan 8.270 nan 0.000 0.468 53 N N 0.384 119.081 118.700 -0.004 0.000 2.415 53 N HA 0.053 4.792 4.740 -0.001 0.000 0.250 53 N C 0.573 176.080 175.510 -0.004 0.000 1.127 53 N CA 0.202 53.249 53.050 -0.005 0.000 0.945 53 N CB 1.219 39.703 38.487 -0.005 0.000 1.196 53 N HN 0.674 nan 8.380 nan 0.000 0.499 54 T N 0.209 114.760 114.554 -0.005 0.000 3.044 54 T HA 0.037 4.386 4.350 -0.001 0.000 0.255 54 T C 0.882 175.581 174.700 -0.003 0.000 1.073 54 T CA -0.074 62.025 62.100 -0.002 0.000 1.125 54 T CB -0.124 68.744 68.868 -0.000 0.000 0.908 54 T HN 0.506 nan 8.240 nan 0.000 0.480 55 N N 1.433 120.128 118.700 -0.008 0.000 2.716 55 N HA -0.168 4.572 4.740 -0.001 0.000 0.250 55 N C 0.972 176.476 175.510 -0.009 0.000 1.033 55 N CA 1.353 54.396 53.050 -0.011 0.000 0.727 55 N CB -1.552 36.930 38.487 -0.007 0.000 0.950 55 N HN 1.125 nan 8.380 nan 0.000 0.541 56 G N -2.984 105.810 108.800 -0.010 0.000 2.179 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 56 G C -0.065 174.848 174.900 0.020 0.000 0.977 56 G CA 0.349 45.447 45.100 -0.005 0.000 0.641 56 G HN 0.818 nan 8.290 nan 0.000 0.533 57 V N 1.946 121.871 119.914 0.019 0.000 2.604 57 V HA 0.793 4.912 4.120 -0.001 0.000 0.305 57 V C 0.483 176.592 176.094 0.024 0.000 1.043 57 V CA -0.397 61.920 62.300 0.028 0.000 0.888 57 V CB 1.805 33.641 31.823 0.021 0.000 0.995 57 V HN 0.731 nan 8.190 nan 0.000 0.429 58 I N 0.977 121.566 120.570 0.032 0.000 3.108 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.312 58 I C 0.241 176.373 176.117 0.025 0.000 1.095 58 I CA -0.612 60.703 61.300 0.026 0.000 1.000 58 I CB 2.533 40.549 38.000 0.027 0.000 1.229 58 I HN 0.650 nan 8.210 nan 0.000 0.454 59 T N -1.067 113.499 114.554 0.020 0.000 2.881 59 T HA 0.301 4.650 4.350 -0.001 0.000 0.278 59 T C 0.775 175.489 174.700 0.022 0.000 0.982 59 T CA -0.494 61.617 62.100 0.018 0.000 0.989 59 T CB 1.739 70.614 68.868 0.012 0.000 1.058 59 T HN 0.905 nan 8.240 nan 0.000 0.529 60 K N 0.076 120.487 120.400 0.019 0.000 2.057 60 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 60 K C 1.430 178.048 176.600 0.030 0.000 1.049 60 K CA 1.818 58.118 56.287 0.022 0.000 0.931 60 K CB -0.393 32.115 32.500 0.013 0.000 0.714 60 K HN 0.608 nan 8.250 nan 0.000 0.440 61 D N 0.888 121.302 120.400 0.023 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 61 D C 1.698 178.017 176.300 0.032 0.000 0.992 61 D CA 1.274 55.288 54.000 0.024 0.000 0.833 61 D CB -0.052 40.756 40.800 0.013 0.000 0.954 61 D HN 0.378 nan 8.370 nan 0.000 0.455 62 E N 0.140 120.355 120.200 0.026 0.000 2.106 62 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 62 E C 2.066 178.687 176.600 0.035 0.000 0.984 62 E CA 0.916 57.329 56.400 0.021 0.000 0.806 62 E CB -0.022 29.685 29.700 0.011 0.000 0.750 62 E HN 0.211 nan 8.360 nan 0.000 0.458 63 A N 1.304 124.155 122.820 0.051 0.000 1.898 63 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 63 A C 1.876 179.544 177.584 0.140 0.000 1.181 63 A CA 1.350 53.434 52.037 0.078 0.000 0.620 63 A CB -0.326 18.714 19.000 0.067 0.000 0.819 63 A HN 0.150 nan 8.150 nan 0.000 0.442 64 E N -0.531 119.752 120.200 0.138 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 64 E C 2.018 178.743 176.600 0.208 0.000 0.985 64 E CA 1.105 57.638 56.400 0.222 0.000 0.814 64 E CB -0.079 29.709 29.700 0.146 0.000 0.752 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 1.171 121.642 120.400 0.119 0.000 2.025 65 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 65 K C 2.113 178.774 176.600 0.102 0.000 1.049 65 K CA 0.872 57.209 56.287 0.083 0.000 0.933 65 K CB -0.020 32.502 32.500 0.037 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.263 121.534 121.223 0.081 0.000 2.079 66 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 66 L C 2.420 179.449 176.870 0.264 0.000 1.081 66 L CA 1.340 56.208 54.840 0.047 0.000 0.752 66 L CB -0.503 41.456 42.059 -0.168 0.000 0.896 66 L HN 0.259 nan 8.230 nan 0.000 0.433 67 F N 1.098 121.152 119.950 0.174 0.000 2.102 67 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 67 F C 2.507 178.507 175.800 0.333 0.000 1.105 67 F CA 1.297 59.474 58.000 0.295 0.000 1.239 67 F CB -0.043 39.112 39.000 0.258 0.000 0.991 67 F HN 0.144 nan 8.300 nan 0.000 0.474 68 N N 0.694 119.522 118.700 0.214 0.000 2.094 68 N HA -0.236 4.503 4.740 -0.001 0.000 0.191 68 N C 1.690 177.277 175.510 0.129 0.000 1.023 68 N CA 1.766 54.910 53.050 0.157 0.000 0.857 68 N CB -0.646 37.894 38.487 0.088 0.000 1.013 68 N HN 0.536 nan 8.380 nan 0.000 0.426 69 Q N 0.165 120.041 119.800 0.128 0.000 2.119 69 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 69 Q C 1.039 177.107 176.000 0.115 0.000 0.972 69 Q CA 1.056 56.919 55.803 0.101 0.000 0.847 69 Q CB 0.036 28.826 28.738 0.086 0.000 0.903 69 Q HN 0.347 nan 8.270 nan 0.000 0.433 70 D N -0.235 120.279 120.400 0.190 0.000 2.149 70 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 70 D C 1.970 178.391 176.300 0.203 0.000 0.972 70 D CA 0.716 54.826 54.000 0.184 0.000 0.835 70 D CB -0.056 40.900 40.800 0.260 0.000 0.966 70 D HN 0.026 nan 8.370 nan 0.000 0.476 71 V N 1.203 121.216 119.914 0.165 0.000 2.295 71 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 71 V C 2.143 178.215 176.094 -0.036 0.000 1.049 71 V CA 1.765 64.037 62.300 -0.047 0.000 1.024 71 V CB -0.412 31.052 31.823 -0.599 0.000 0.648 71 V HN 0.080 nan 8.190 nan 0.000 0.447 72 D N 0.243 120.646 120.400 0.005 0.000 2.104 72 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 72 D C 2.163 178.463 176.300 -0.000 0.000 0.994 72 D CA 1.736 55.745 54.000 0.015 0.000 0.830 72 D CB -0.216 40.610 40.800 0.043 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.460 123.287 122.820 0.012 0.000 1.933 73 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 73 A C 2.353 179.921 177.584 -0.026 0.000 1.175 73 A CA 2.417 54.450 52.037 -0.008 0.000 0.628 73 A CB -0.969 18.028 19.000 -0.005 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 A N -0.450 122.367 122.820 -0.004 0.000 1.858 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 74 A C 2.240 179.785 177.584 -0.064 0.000 1.190 74 A CA 1.889 53.922 52.037 -0.006 0.000 0.617 74 A CB -1.103 17.952 19.000 0.092 0.000 0.827 74 A HN 0.429 nan 8.150 nan 0.000 0.443 75 V N 0.195 120.061 119.914 -0.081 0.000 2.252 75 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 75 V C 2.657 178.647 176.094 -0.173 0.000 1.056 75 V CA 2.412 64.614 62.300 -0.163 0.000 1.022 75 V CB -0.906 30.852 31.823 -0.109 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N 0.042 120.483 120.500 -0.099 0.000 2.091 76 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 76 R C 2.484 178.733 176.300 -0.086 0.000 1.136 76 R CA 1.517 57.568 56.100 -0.081 0.000 0.959 76 R CB -0.881 29.392 30.300 -0.045 0.000 0.856 76 R HN 0.620 nan 8.270 nan 0.000 0.437 77 G N 1.244 109.996 108.800 -0.080 0.000 2.418 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G C 1.465 176.312 174.900 -0.088 0.000 1.158 77 G CA 0.569 45.626 45.100 -0.071 0.000 0.771 77 G HN 0.161 nan 8.290 nan 0.000 0.545 78 I N 0.461 120.951 120.570 -0.133 0.000 2.127 78 I HA -0.175 3.994 4.170 -0.001 0.000 0.241 78 I C 2.659 178.679 176.117 -0.161 0.000 1.075 78 I CA 0.969 62.167 61.300 -0.170 0.000 1.334 78 I CB -0.218 37.585 38.000 -0.329 0.000 1.040 78 I HN 0.119 nan 8.210 nan 0.000 0.405 79 L N -0.106 121.001 121.223 -0.194 0.000 2.275 79 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 79 L C 2.478 179.309 176.870 -0.065 0.000 1.119 79 L CA 0.969 55.732 54.840 -0.129 0.000 0.790 79 L CB -0.511 41.472 42.059 -0.126 0.000 0.919 79 L HN 0.199 nan 8.230 nan 0.000 0.443 80 R N -0.419 120.044 120.500 -0.061 0.000 2.276 80 R HA 0.036 4.376 4.340 -0.001 0.000 0.196 80 R C 0.743 177.026 176.300 -0.028 0.000 0.961 80 R CA -0.038 56.040 56.100 -0.037 0.000 1.024 80 R CB -0.003 30.275 30.300 -0.036 0.000 0.940 80 R HN 0.253 nan 8.270 nan 0.000 0.480 81 N N 0.509 119.190 118.700 -0.032 0.000 2.426 81 N HA 0.094 4.833 4.740 -0.001 0.000 0.275 81 N C 0.325 175.831 175.510 -0.008 0.000 1.019 81 N CA 0.085 53.124 53.050 -0.019 0.000 0.941 81 N CB 1.804 40.278 38.487 -0.022 0.000 1.123 81 N HN -0.007 nan 8.380 nan 0.000 0.486 82 A N 4.117 126.936 122.820 -0.002 0.000 2.067 82 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 82 A C 1.686 179.277 177.584 0.011 0.000 1.158 82 A CA 1.367 53.407 52.037 0.005 0.000 0.661 82 A CB 0.029 19.032 19.000 0.004 0.000 0.801 82 A HN 0.723 nan 8.150 nan 0.000 0.452 83 K N -0.573 119.834 120.400 0.012 0.000 2.242 83 K HA 0.303 4.622 4.320 -0.001 0.000 0.200 83 K C 1.538 178.154 176.600 0.027 0.000 1.050 83 K CA 0.512 56.810 56.287 0.019 0.000 0.981 83 K CB -0.103 32.409 32.500 0.020 0.000 0.795 83 K HN 0.423 nan 8.250 nan 0.000 0.477 84 L N 0.478 121.714 121.223 0.022 0.000 2.168 84 L HA 0.082 4.421 4.340 -0.001 0.000 0.203 84 L C 2.383 179.291 176.870 0.063 0.000 1.078 84 L CA 0.660 55.521 54.840 0.035 0.000 0.780 84 L CB -0.257 41.805 42.059 0.005 0.000 0.939 84 L HN 0.092 nan 8.230 nan 0.000 0.451 85 K N 0.804 121.226 120.400 0.037 0.000 2.020 85 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 85 K C -0.545 176.123 176.600 0.114 0.000 1.050 85 K CA 1.883 58.208 56.287 0.062 0.000 0.929 85 K CB -0.817 31.699 32.500 0.026 0.000 0.714 85 K HN 0.144 nan 8.250 nan 0.000 0.443 86 P HA -0.125 nan 4.420 nan 0.000 0.218 86 P C 1.441 178.795 177.300 0.089 0.000 1.148 86 P CA 0.972 64.116 63.100 0.073 0.000 0.822 86 P CB 0.011 31.737 31.700 0.044 0.000 0.784 87 V N -1.120 118.853 119.914 0.100 0.000 2.270 87 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 87 V C 2.420 178.609 176.094 0.160 0.000 1.043 87 V CA 1.732 64.097 62.300 0.108 0.000 1.014 87 V CB -1.513 30.365 31.823 0.091 0.000 0.645 87 V HN 0.004 nan 8.190 nan 0.000 0.447 88 Y N 1.434 121.770 120.300 0.059 0.000 2.114 88 Y HA -0.305 4.244 4.550 -0.003 0.000 0.282 88 Y C 2.453 178.387 175.900 0.058 0.000 1.165 88 Y CA 2.227 60.365 58.100 0.064 0.000 1.148 88 Y CB -0.290 38.197 38.460 0.045 0.000 0.972 88 Y HN 0.302 nan 8.280 nan 0.000 0.504 89 D N -0.732 119.786 120.400 0.198 0.000 2.182 89 D HA -0.176 4.464 4.640 -0.001 0.000 0.201 89 D C 2.399 178.717 176.300 0.031 0.000 0.986 89 D CA 1.615 55.674 54.000 0.098 0.000 0.847 89 D CB -0.446 40.422 40.800 0.114 0.000 0.942 89 D HN 0.504 nan 8.370 nan 0.000 0.467 90 S N -0.544 115.185 115.700 0.048 0.000 2.461 90 S HA -0.015 4.454 4.470 -0.001 0.000 0.228 90 S C 1.062 175.697 174.600 0.059 0.000 1.005 90 S CA -0.022 58.207 58.200 0.048 0.000 0.942 90 S CB -0.179 63.054 63.200 0.055 0.000 0.776 90 S HN 0.102 nan 8.310 nan 0.000 0.514 91 L N 2.678 123.916 121.223 0.026 0.000 2.399 91 L HA 0.383 4.723 4.340 -0.001 0.000 0.266 91 L C 0.299 177.134 176.870 -0.058 0.000 1.114 91 L CA -0.850 54.010 54.840 0.034 0.000 0.804 91 L CB 0.627 42.694 42.059 0.014 0.000 1.146 91 L HN 0.366 nan 8.230 nan 0.000 0.451 92 D N 0.864 121.237 120.400 -0.046 0.000 2.384 92 D HA 0.203 4.843 4.640 -0.001 0.000 0.244 92 D C 0.895 177.099 176.300 -0.161 0.000 1.251 92 D CA -0.028 53.916 54.000 -0.095 0.000 0.961 92 D CB 0.862 41.601 40.800 -0.101 0.000 1.116 92 D HN 0.539 nan 8.370 nan 0.000 0.484 93 A N 0.215 122.951 122.820 -0.140 0.000 1.930 93 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 93 A C 2.124 179.604 177.584 -0.173 0.000 1.175 93 A CA 1.227 53.187 52.037 -0.128 0.000 0.627 93 A CB -0.895 18.077 19.000 -0.047 0.000 0.815 93 A HN 0.428 nan 8.150 nan 0.000 0.443 94 V N 0.055 119.797 119.914 -0.286 0.000 2.323 94 V HA -0.218 3.902 4.120 -0.001 0.000 0.244 94 V C 2.572 178.335 176.094 -0.552 0.000 1.041 94 V CA 2.039 63.995 62.300 -0.572 0.000 1.025 94 V CB -0.788 30.541 31.823 -0.823 0.000 0.656 94 V HN 0.522 nan 8.190 nan 0.000 0.451 95 R N -0.163 120.086 120.500 -0.419 0.000 2.115 95 R HA -0.091 4.248 4.340 -0.001 0.000 0.230 95 R C 2.481 178.657 176.300 -0.207 0.000 1.111 95 R CA 1.052 56.950 56.100 -0.337 0.000 0.976 95 R CB -0.364 29.834 30.300 -0.169 0.000 0.870 95 R HN 0.470 nan 8.270 nan 0.000 0.445 96 R N 0.608 120.989 120.500 -0.198 0.000 2.091 96 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 96 R C 2.353 178.633 176.300 -0.033 0.000 1.136 96 R CA 1.556 57.546 56.100 -0.183 0.000 0.959 96 R CB -0.394 29.631 30.300 -0.459 0.000 0.856 96 R HN 0.217 nan 8.270 nan 0.000 0.437 97 A N 1.042 123.803 122.820 -0.100 0.000 1.933 97 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 97 A C 2.354 179.861 177.584 -0.128 0.000 1.175 97 A CA 1.681 53.694 52.037 -0.039 0.000 0.628 97 A CB -0.612 18.455 19.000 0.112 0.000 0.814 97 A HN 0.420 nan 8.150 nan 0.000 0.444 98 A N -0.604 122.006 122.820 -0.349 0.000 1.902 98 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 98 A C 2.124 179.515 177.584 -0.321 0.000 1.181 98 A CA 1.766 53.449 52.037 -0.589 0.000 0.623 98 A CB -0.588 17.480 19.000 -1.553 0.000 0.818 98 A HN 0.599 nan 8.150 nan 0.000 0.443 99 L N -0.014 121.193 121.223 -0.027 0.000 2.056 99 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 99 L C 2.247 179.191 176.870 0.123 0.000 1.078 99 L CA 1.604 56.602 54.840 0.263 0.000 0.749 99 L CB -0.414 41.876 42.059 0.384 0.000 0.901 99 L HN 0.454 nan 8.230 nan 0.000 0.433 100 I N -0.469 120.165 120.570 0.105 0.000 2.208 100 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 100 I C 2.385 178.536 176.117 0.057 0.000 1.097 100 I CA 1.428 62.767 61.300 0.065 0.000 1.363 100 I CB -0.681 37.343 38.000 0.039 0.000 1.051 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.477 120.187 118.700 0.017 0.000 2.061 101 N HA -0.216 4.523 4.740 -0.001 0.000 0.193 101 N C 1.959 177.530 175.510 0.101 0.000 1.030 101 N CA 1.904 54.980 53.050 0.043 0.000 0.856 101 N CB -0.153 38.351 38.487 0.028 0.000 1.023 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 M N -0.041 119.568 119.600 0.015 0.000 2.108 102 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 102 M C 2.234 178.471 176.300 -0.105 0.000 1.066 102 M CA 1.238 56.446 55.300 -0.153 0.000 1.107 102 M CB -0.266 32.133 32.600 -0.335 0.000 1.356 102 M HN -0.030 nan 8.290 nan 0.000 0.406 103 V N -0.242 119.655 119.914 -0.027 0.000 2.358 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 103 V C 2.111 178.234 176.094 0.049 0.000 1.047 103 V CA 1.747 64.038 62.300 -0.015 0.000 1.035 103 V CB -0.794 31.023 31.823 -0.010 0.000 0.658 103 V HN 0.349 nan 8.190 nan 0.000 0.452 104 F N 0.737 120.669 119.950 -0.030 0.000 2.126 104 F HA -0.277 4.249 4.527 -0.002 0.000 0.299 104 F C 2.595 178.411 175.800 0.027 0.000 1.096 104 F CA 2.483 60.488 58.000 0.009 0.000 1.255 104 F CB -0.184 38.840 39.000 0.040 0.000 0.997 104 F HN 0.136 nan 8.300 nan 0.000 0.479 105 Q N -0.056 119.915 119.800 0.285 0.000 2.049 105 Q HA -0.174 4.165 4.340 -0.001 0.000 0.198 105 Q C 1.961 178.008 176.000 0.079 0.000 0.971 105 Q CA 1.969 57.903 55.803 0.218 0.000 0.833 105 Q CB -0.075 28.815 28.738 0.253 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.601 117.002 119.600 0.005 0.000 2.306 106 M HA 0.408 4.887 4.480 -0.001 0.000 0.292 106 M C 0.373 176.656 176.300 -0.029 0.000 1.018 106 M CA 0.488 55.782 55.300 -0.010 0.000 1.007 106 M CB 1.544 34.115 32.600 -0.047 0.000 1.510 106 M HN 0.117 nan 8.290 nan 0.000 0.537 107 G N 2.226 110.995 108.800 -0.051 0.000 2.730 107 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.686 107 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.686 107 G C -0.060 174.811 174.900 -0.048 0.000 1.343 107 G CA 0.101 45.168 45.100 -0.056 0.000 0.826 107 G HN 0.624 nan 8.290 nan 0.000 0.582 108 E N -0.612 119.562 120.200 -0.044 0.000 2.051 108 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 108 E C 2.374 178.964 176.600 -0.017 0.000 0.991 108 E CA 2.119 58.498 56.400 -0.036 0.000 0.799 108 E CB -0.295 29.382 29.700 -0.038 0.000 0.748 108 E HN 0.604 nan 8.360 nan 0.000 0.449 109 T N 0.069 114.617 114.554 -0.010 0.000 2.746 109 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 109 T C 1.733 176.454 174.700 0.035 0.000 1.039 109 T CA 1.168 63.273 62.100 0.009 0.000 1.142 109 T CB -0.588 68.282 68.868 0.004 0.000 0.866 109 T HN 0.429 nan 8.240 nan 0.000 0.444 110 G N 1.166 109.987 108.800 0.035 0.000 2.421 110 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G C 1.694 176.678 174.900 0.141 0.000 1.171 110 G CA 0.938 46.091 45.100 0.088 0.000 0.775 110 G HN 0.444 nan 8.290 nan 0.000 0.543 111 V N 1.608 121.522 119.914 -0.000 0.000 2.358 111 V HA -0.074 4.045 4.120 -0.001 0.000 0.246 111 V C 3.303 179.442 176.094 0.076 0.000 1.047 111 V CA 1.789 64.034 62.300 -0.092 0.000 1.035 111 V CB -0.888 30.815 31.823 -0.201 0.000 0.658 111 V HN 0.456 nan 8.190 nan 0.000 0.452 112 A N 0.781 123.636 122.820 0.059 0.000 2.076 112 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 112 A C 2.274 179.920 177.584 0.103 0.000 1.160 112 A CA 1.651 53.728 52.037 0.066 0.000 0.653 112 A CB -0.984 18.035 19.000 0.032 0.000 0.801 112 A HN 0.566 nan 8.150 nan 0.000 0.455 113 G N -1.867 107.023 108.800 0.151 0.000 2.598 113 G HA2 0.010 3.969 3.960 -0.001 0.000 0.215 113 G HA3 0.010 3.969 3.960 -0.001 0.000 0.215 113 G C 0.589 175.548 174.900 0.100 0.000 1.131 113 G CA 0.085 45.254 45.100 0.116 0.000 0.785 113 G HN 0.482 nan 8.290 nan 0.000 0.539 114 F N 1.979 121.912 119.950 -0.028 0.000 2.833 114 F HA 0.168 4.694 4.527 -0.003 0.000 0.327 114 F C 2.030 177.812 175.800 -0.031 0.000 1.184 114 F CA -0.491 57.492 58.000 -0.028 0.000 1.328 114 F CB -0.046 38.923 39.000 -0.052 0.000 1.440 114 F HN -0.042 nan 8.300 nan 0.000 0.569 115 T N -0.511 114.085 114.554 0.071 0.000 2.597 115 T HA -0.277 4.073 4.350 -0.001 0.000 0.267 115 T C 1.968 176.682 174.700 0.023 0.000 1.053 115 T CA 1.829 63.950 62.100 0.036 0.000 1.165 115 T CB -0.129 68.743 68.868 0.006 0.000 0.863 115 T HN 0.370 nan 8.240 nan 0.000 0.427 116 N N 0.976 119.680 118.700 0.006 0.000 2.120 116 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 116 N C 2.245 177.761 175.510 0.010 0.000 1.024 116 N CA 1.148 54.197 53.050 -0.002 0.000 0.852 116 N CB -0.639 37.838 38.487 -0.017 0.000 1.003 116 N HN 0.298 nan 8.380 nan 0.000 0.424 117 S N 1.403 117.132 115.700 0.048 0.000 2.370 117 S HA -0.009 4.460 4.470 -0.001 0.000 0.226 117 S C 2.168 176.758 174.600 -0.017 0.000 1.033 117 S CA 0.721 58.949 58.200 0.046 0.000 1.011 117 S CB -0.303 62.990 63.200 0.156 0.000 0.852 117 S HN 0.245 nan 8.310 nan 0.000 0.457 118 L N 0.900 122.127 121.223 0.007 0.000 2.046 118 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 118 L C 2.729 179.583 176.870 -0.026 0.000 1.077 118 L CA 1.291 56.119 54.840 -0.021 0.000 0.747 118 L CB -0.456 41.612 42.059 0.015 0.000 0.896 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.359 120.847 120.500 -0.019 0.000 2.073 119 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 119 R C 2.340 178.603 176.300 -0.061 0.000 1.134 119 R CA 1.629 57.709 56.100 -0.033 0.000 0.952 119 R CB -0.164 30.120 30.300 -0.027 0.000 0.850 119 R HN 0.256 nan 8.270 nan 0.000 0.433 120 M N 0.328 119.890 119.600 -0.064 0.000 2.159 120 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 120 M C 2.173 178.387 176.300 -0.144 0.000 1.063 120 M CA 1.451 56.693 55.300 -0.098 0.000 1.110 120 M CB -0.125 32.436 32.600 -0.064 0.000 1.374 120 M HN 0.201 nan 8.290 nan 0.000 0.411 121 L N -0.403 120.766 121.223 -0.091 0.000 2.046 121 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 121 L C 2.629 179.458 176.870 -0.069 0.000 1.077 121 L CA 1.450 56.272 54.840 -0.030 0.000 0.747 121 L CB -0.666 41.368 42.059 -0.041 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.052 119.713 119.800 -0.058 0.000 2.170 122 Q HA -0.247 4.093 4.340 -0.001 0.000 0.203 122 Q C 2.052 177.979 176.000 -0.121 0.000 0.976 122 Q CA 1.469 57.243 55.803 -0.047 0.000 0.858 122 Q CB 0.093 28.816 28.738 -0.024 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N -0.155 119.536 119.800 -0.181 0.000 2.451 123 Q HA -0.006 4.333 4.340 -0.001 0.000 0.206 123 Q C -0.356 175.408 176.000 -0.394 0.000 0.947 123 Q CA 0.354 56.024 55.803 -0.222 0.000 0.937 123 Q CB 0.391 29.022 28.738 -0.179 0.000 1.025 123 Q HN 0.216 nan 8.270 nan 0.000 0.511 124 K N 0.233 120.226 120.400 -0.678 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.688 175.106 176.600 -1.343 0.000 1.123 124 K CA 0.505 55.892 56.287 -1.500 0.000 0.800 124 K CB -1.369 30.562 32.500 -0.948 0.000 1.238 124 K HN 0.237 nan 8.250 nan 0.000 0.492 125 R N 0.364 120.406 120.500 -0.762 0.000 3.235 125 R HA 0.091 4.431 4.340 -0.001 0.000 0.232 125 R C 0.700 176.863 176.300 -0.228 0.000 1.475 125 R CA -0.228 55.622 56.100 -0.417 0.000 1.405 125 R CB -0.213 29.953 30.300 -0.222 0.000 1.266 125 R HN 0.297 nan 8.270 nan 0.000 0.650 126 W N 0.540 121.844 121.300 0.006 0.000 2.379 126 W HA -0.131 4.529 4.660 0.000 0.000 0.307 126 W C 1.277 177.812 176.519 0.026 0.000 1.200 126 W CA 0.205 57.563 57.345 0.021 0.000 1.297 126 W CB 0.057 29.538 29.460 0.036 0.000 1.140 126 W HN 0.380 nan 8.180 nan 0.000 0.507 127 D N 0.450 120.991 120.400 0.236 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.742 178.097 176.300 0.092 0.000 0.987 127 D CA 1.503 55.589 54.000 0.143 0.000 0.829 127 D CB -0.428 40.431 40.800 0.097 0.000 0.961 127 D HN 0.232 nan 8.370 nan 0.000 0.460 128 E N 0.471 120.704 120.200 0.055 0.000 2.072 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 128 E C 2.072 178.694 176.600 0.037 0.000 0.985 128 E CA 1.101 57.516 56.400 0.025 0.000 0.801 128 E CB -0.106 29.587 29.700 -0.011 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.452 129 A N 1.320 124.174 122.820 0.056 0.000 1.902 129 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 129 A C 2.385 180.026 177.584 0.095 0.000 1.181 129 A CA 1.793 53.864 52.037 0.058 0.000 0.623 129 A CB -0.818 18.218 19.000 0.059 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.443 130 A N -0.584 122.317 122.820 0.134 0.000 1.877 130 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 130 A C 2.243 179.877 177.584 0.084 0.000 1.186 130 A CA 1.805 53.932 52.037 0.150 0.000 0.620 130 A CB -1.009 18.086 19.000 0.158 0.000 0.822 130 A HN 0.398 nan 8.150 nan 0.000 0.443 131 V N 1.216 121.159 119.914 0.047 0.000 2.287 131 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 131 V C 2.540 178.632 176.094 -0.003 0.000 1.053 131 V CA 2.255 64.554 62.300 -0.003 0.000 1.027 131 V CB -0.935 30.886 31.823 -0.003 0.000 0.646 131 V HN 0.751 nan 8.190 nan 0.000 0.447 132 N N 0.082 118.800 118.700 0.031 0.000 2.142 132 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 132 N C 1.905 177.484 175.510 0.115 0.000 1.023 132 N CA 1.377 54.453 53.050 0.042 0.000 0.852 132 N CB -0.084 38.425 38.487 0.037 0.000 0.998 132 N HN 0.431 nan 8.380 nan 0.000 0.424 133 L N 0.885 122.227 121.223 0.199 0.000 2.079 133 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 133 L C 2.495 179.613 176.870 0.413 0.000 1.081 133 L CA 1.337 56.432 54.840 0.426 0.000 0.752 133 L CB -0.370 41.968 42.059 0.465 0.000 0.896 133 L HN 0.181 nan 8.230 nan 0.000 0.433 134 A N -0.581 122.287 122.820 0.079 0.000 2.119 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 134 A C 1.305 178.752 177.584 -0.228 0.000 1.153 134 A CA 0.711 52.545 52.037 -0.338 0.000 0.692 134 A CB -0.232 18.322 19.000 -0.744 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.852 122.224 120.400 -0.046 0.000 2.307 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.240 135 K C -0.678 175.950 176.600 0.048 0.000 1.214 135 K CA 0.216 56.494 56.287 -0.015 0.000 1.149 135 K CB -0.138 32.344 32.500 -0.030 0.000 1.668 135 K HN 0.485 nan 8.250 nan 0.000 0.314 136 S N -0.976 114.812 115.700 0.147 0.000 2.537 136 S HA 0.268 4.738 4.470 -0.001 0.000 0.270 136 S C 0.540 175.300 174.600 0.266 0.000 1.142 136 S CA -1.173 57.154 58.200 0.212 0.000 0.870 136 S CB 2.021 65.504 63.200 0.473 0.000 1.112 136 S HN 0.491 nan 8.310 nan 0.000 0.466 137 R N 0.097 120.731 120.500 0.223 0.000 2.103 137 R HA -0.159 4.180 4.340 -0.001 0.000 0.242 137 R C 1.826 178.311 176.300 0.310 0.000 1.142 137 R CA 2.273 58.504 56.100 0.218 0.000 0.960 137 R CB -0.496 29.909 30.300 0.175 0.000 0.858 137 R HN 0.814 nan 8.270 nan 0.000 0.439 138 W N 0.697 122.138 121.300 0.234 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.942 178.590 176.519 0.216 0.000 1.241 138 W CA 2.098 59.590 57.345 0.244 0.000 1.264 138 W CB -1.092 28.581 29.460 0.354 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.397 121.675 120.300 -0.036 0.000 2.200 139 Y HA -0.217 4.332 4.550 -0.001 0.000 0.290 139 Y C 2.186 177.998 175.900 -0.147 0.000 1.137 139 Y CA 2.698 60.617 58.100 -0.301 0.000 1.163 139 Y CB -0.900 37.478 38.460 -0.136 0.000 0.988 139 Y HN 0.028 nan 8.280 nan 0.000 0.518 140 N N -0.666 118.109 118.700 0.125 0.000 2.270 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 140 N C 1.626 177.108 175.510 -0.047 0.000 1.016 140 N CA 1.200 54.278 53.050 0.048 0.000 0.870 140 N CB -0.024 38.535 38.487 0.120 0.000 0.979 140 N HN 0.356 nan 8.380 nan 0.000 0.431 141 Q N -0.510 119.277 119.800 -0.021 0.000 2.163 141 Q HA 0.058 4.397 4.340 -0.001 0.000 0.198 141 Q C 0.517 176.471 176.000 -0.077 0.000 0.954 141 Q CA 1.051 56.841 55.803 -0.021 0.000 0.851 141 Q CB 0.038 28.803 28.738 0.046 0.000 0.928 141 Q HN 0.416 nan 8.270 nan 0.000 0.459 142 T N -1.715 112.750 114.554 -0.149 0.000 3.466 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.297 142 T C -2.307 172.165 174.700 -0.381 0.000 1.640 142 T CA -1.616 60.371 62.100 -0.189 0.000 1.631 142 T CB 1.235 70.057 68.868 -0.076 0.000 0.928 142 T HN -0.109 nan 8.240 nan 0.000 0.688 143 P HA -0.075 nan 4.420 nan 0.000 0.216 143 P C 1.217 178.218 177.300 -0.498 0.000 1.153 143 P CA 1.066 63.734 63.100 -0.720 0.000 0.848 143 P CB 0.206 31.525 31.700 -0.635 0.000 0.787 144 N N -0.309 118.213 118.700 -0.296 0.000 2.106 144 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 144 N C 1.973 177.375 175.510 -0.181 0.000 1.029 144 N CA 0.905 53.833 53.050 -0.204 0.000 0.848 144 N CB -0.814 37.589 38.487 -0.141 0.000 1.007 144 N HN 0.108 nan 8.380 nan 0.000 0.423 145 R N 0.959 121.367 120.500 -0.154 0.000 2.066 145 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 145 R C 1.905 178.157 176.300 -0.081 0.000 1.131 145 R CA 1.262 57.325 56.100 -0.062 0.000 0.955 145 R CB -0.358 29.960 30.300 0.029 0.000 0.851 145 R HN 0.182 nan 8.270 nan 0.000 0.432 146 A N 1.713 124.331 122.820 -0.336 0.000 1.892 146 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 146 A C 2.098 179.539 177.584 -0.239 0.000 1.188 146 A CA 1.811 53.448 52.037 -0.667 0.000 0.631 146 A CB -0.416 17.717 19.000 -1.445 0.000 0.822 146 A HN 0.363 nan 8.150 nan 0.000 0.447 147 K N -0.754 119.542 120.400 -0.174 0.000 2.063 147 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 147 K C 2.323 178.927 176.600 0.006 0.000 1.048 147 K CA 1.582 57.867 56.287 -0.003 0.000 0.928 147 K CB -0.226 32.252 32.500 -0.036 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.483 120.947 120.500 -0.059 0.000 2.081 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 148 R C 2.359 178.721 176.300 0.104 0.000 1.131 148 R CA 1.247 57.279 56.100 -0.114 0.000 0.960 148 R CB -0.385 29.678 30.300 -0.395 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.288 121.330 119.914 0.213 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 149 V C 2.259 178.506 176.094 0.255 0.000 1.047 149 V CA 1.628 64.092 62.300 0.273 0.000 1.035 149 V CB -0.363 31.744 31.823 0.473 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.068 120.850 120.570 0.352 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.552 178.822 176.117 0.254 0.000 1.100 150 I CA 1.802 63.343 61.300 0.403 0.000 1.374 150 I CB -0.600 37.594 38.000 0.323 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N 0.040 114.680 114.554 0.145 0.000 2.759 151 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 151 T C 1.863 176.575 174.700 0.021 0.000 1.042 151 T CA 2.019 64.164 62.100 0.075 0.000 1.140 151 T CB -0.354 68.537 68.868 0.038 0.000 0.864 151 T HN 0.397 nan 8.240 nan 0.000 0.455 152 T N 1.371 115.924 114.554 -0.003 0.000 2.777 152 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 152 T C 1.611 176.161 174.700 -0.250 0.000 1.040 152 T CA 0.966 62.965 62.100 -0.169 0.000 1.141 152 T CB -0.531 68.212 68.868 -0.208 0.000 0.868 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 1.016 120.906 119.950 -0.099 0.000 2.134 153 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 153 F C 2.823 178.484 175.800 -0.232 0.000 1.097 153 F CA 0.813 58.728 58.000 -0.142 0.000 1.264 153 F CB -0.076 38.954 39.000 0.050 0.000 1.001 153 F HN -0.040 nan 8.300 nan 0.000 0.479 154 R N 0.167 120.729 120.500 0.104 0.000 2.092 154 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 154 R C 2.109 178.321 176.300 -0.147 0.000 1.119 154 R CA 1.941 58.079 56.100 0.063 0.000 0.970 154 R CB -0.326 30.044 30.300 0.117 0.000 0.864 154 R HN 0.354 nan 8.270 nan 0.000 0.440 155 T N -4.575 109.865 114.554 -0.191 0.000 3.015 155 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 155 T C 1.276 175.779 174.700 -0.329 0.000 1.057 155 T CA 0.528 62.505 62.100 -0.206 0.000 1.066 155 T CB 0.624 69.424 68.868 -0.113 0.000 0.959 155 T HN 0.354 nan 8.240 nan 0.000 0.488 156 G N 1.962 110.500 108.800 -0.437 0.000 2.179 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.257 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.257 156 G C 0.241 174.890 174.900 -0.419 0.000 1.010 156 G CA 0.899 45.713 45.100 -0.477 0.000 0.736 156 G HN 1.257 nan 8.290 nan 0.000 0.513 157 T N -4.850 109.487 114.554 -0.362 0.000 2.888 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.288 157 T C 0.422 174.932 174.700 -0.318 0.000 1.063 157 T CA -0.518 61.396 62.100 -0.309 0.000 1.010 157 T CB 1.303 70.103 68.868 -0.113 0.000 1.214 157 T HN 0.277 nan 8.240 nan 0.000 0.533 158 W N 0.200 121.500 121.300 -0.000 0.000 3.330 158 W HA 0.246 4.906 4.660 -0.001 0.000 0.348 158 W C 0.847 177.427 176.519 0.102 0.000 1.205 158 W CA -0.582 56.799 57.345 0.061 0.000 1.841 158 W CB 0.062 29.540 29.460 0.030 0.000 1.084 158 W HN 0.723 nan 8.180 nan 0.000 0.665 159 D N 0.880 121.412 120.400 0.219 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 159 D C 2.232 178.598 176.300 0.109 0.000 0.995 159 D CA 1.687 55.770 54.000 0.138 0.000 0.846 159 D CB -0.518 40.320 40.800 0.063 0.000 0.941 159 D HN 0.177 nan 8.370 nan 0.000 0.456 160 A N -0.717 122.162 122.820 0.099 0.000 2.121 160 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 160 A C 1.307 178.766 177.584 -0.208 0.000 1.154 160 A CA 0.831 52.826 52.037 -0.070 0.000 0.679 160 A CB -0.521 18.393 19.000 -0.142 0.000 0.795 160 A HN 0.297 nan 8.150 nan 0.000 0.458 161 Y N -0.515 119.852 120.300 0.112 0.000 2.444 161 Y HA 0.244 4.794 4.550 -0.001 0.000 0.249 161 Y C 1.012 176.930 175.900 0.031 0.000 1.134 161 Y CA 0.006 58.151 58.100 0.075 0.000 1.261 161 Y CB 0.412 38.933 38.460 0.101 0.000 1.143 161 Y HN 0.111 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.087 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543