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 2wlv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVQHVGGTYT HIPLSPRTLN AWVKLVEEKK FGAEVVPGFQ ALSEGCTPYD DATA SEQUENCE INQMLNCVGD HQAAMQIIRE IINEEAAEWD VQHPIPGPLP AGQLREPRGS DATA SEQUENCE DIAGTTSTVE EQIQWMFRPQ NPVPVGNIYR RWIQIGLQKC VRMY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.360 177.300 0.099 0.000 1.155 1 P CA 0.000 63.151 63.100 0.086 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 V N 0.618 120.583 119.914 0.086 0.000 2.638 2 V HA 0.579 4.691 4.120 -0.013 0.000 0.306 2 V C -0.548 175.548 176.094 0.003 0.000 1.052 2 V CA -0.589 61.742 62.300 0.052 0.000 0.885 2 V CB 1.759 33.611 31.823 0.049 0.000 0.999 2 V HN 0.618 nan 8.190 nan 0.000 0.424 3 Q N 2.708 122.495 119.800 -0.022 0.000 2.301 3 Q HA 0.614 4.946 4.340 -0.013 0.000 0.267 3 Q C -0.913 175.060 176.000 -0.045 0.000 1.035 3 Q CA -0.829 54.957 55.803 -0.027 0.000 0.856 3 Q CB 2.536 31.246 28.738 -0.046 0.000 1.337 3 Q HN 0.894 nan 8.270 nan 0.000 0.450 4 H N 0.968 119.905 119.070 -0.222 0.000 2.887 4 H HA 0.467 5.015 4.556 -0.013 0.000 0.300 4 H C -1.470 173.670 175.328 -0.312 0.000 1.038 4 H CA -0.938 54.836 56.048 -0.456 0.000 1.352 4 H CB 1.474 30.901 29.762 -0.558 0.000 1.473 4 H HN 0.578 nan 8.280 nan 0.000 0.503 5 V N 2.058 121.830 119.914 -0.236 0.000 2.483 5 V HA 0.598 4.710 4.120 -0.013 0.000 0.297 5 V C 0.585 176.542 176.094 -0.229 0.000 1.027 5 V CA 0.076 62.237 62.300 -0.231 0.000 0.855 5 V CB 1.080 32.821 31.823 -0.137 0.000 0.995 5 V HN 0.961 nan 8.190 nan 0.000 0.424 6 G N 3.498 112.143 108.800 -0.258 0.000 2.247 6 G HA2 0.177 4.129 3.960 -0.013 0.000 0.265 6 G HA3 0.177 4.129 3.960 -0.013 0.000 0.265 6 G C 1.347 176.149 174.900 -0.164 0.000 0.861 6 G CA 0.839 45.820 45.100 -0.198 0.000 1.289 6 G HN 2.850 nan 8.290 nan 0.000 0.403 7 G N -0.229 108.451 108.800 -0.200 0.000 2.196 7 G HA2 -0.147 3.805 3.960 -0.013 0.000 0.268 7 G HA3 -0.147 3.805 3.960 -0.013 0.000 0.268 7 G C 0.507 175.393 174.900 -0.023 0.000 0.975 7 G CA 1.259 46.340 45.100 -0.031 0.000 0.648 7 G HN 1.783 nan 8.290 nan 0.000 0.538 8 T N 0.328 114.834 114.554 -0.081 0.000 2.824 8 T HA 0.563 4.904 4.350 -0.013 0.000 0.282 8 T C -0.760 173.819 174.700 -0.201 0.000 0.993 8 T CA -0.420 61.629 62.100 -0.086 0.000 0.967 8 T CB 1.326 70.165 68.868 -0.047 0.000 0.960 8 T HN 0.195 nan 8.240 nan 0.000 0.441 9 Y N 2.568 122.809 120.300 -0.099 0.000 2.316 9 Y HA 0.510 5.052 4.550 -0.013 0.000 0.331 9 Y C 1.388 177.201 175.900 -0.145 0.000 1.083 9 Y CA -0.492 57.467 58.100 -0.236 0.000 1.206 9 Y CB 0.990 39.159 38.460 -0.486 0.000 1.195 9 Y HN 0.697 nan 8.280 nan 0.000 0.497 10 T N -1.244 113.315 114.554 0.009 0.000 2.883 10 T HA 0.338 4.680 4.350 -0.013 0.000 0.296 10 T C -1.205 173.523 174.700 0.048 0.000 1.117 10 T CA -1.005 61.107 62.100 0.019 0.000 1.006 10 T CB 1.336 70.199 68.868 -0.010 0.000 1.191 10 T HN 0.617 nan 8.240 nan 0.000 0.508 11 H N 0.407 119.445 119.070 -0.053 0.000 2.652 11 H HA 0.673 5.221 4.556 -0.013 0.000 0.349 11 H C -0.736 174.570 175.328 -0.036 0.000 1.099 11 H CA -0.789 55.228 56.048 -0.052 0.000 1.417 11 H CB 0.470 30.167 29.762 -0.108 0.000 1.457 11 H HN 0.751 nan 8.280 nan 0.000 0.568 12 I N 7.379 127.591 120.570 -0.597 0.000 2.499 12 I HA 0.392 4.554 4.170 -0.013 0.000 0.288 12 I C -2.773 172.930 176.117 -0.690 0.000 1.048 12 I CA -2.661 58.317 61.300 -0.537 0.000 1.062 12 I CB 2.087 39.953 38.000 -0.224 0.000 1.238 12 I HN 0.545 nan 8.210 nan 0.000 0.426 13 P HA 0.160 nan 4.420 nan 0.000 0.272 13 P C -0.603 176.666 177.300 -0.053 0.000 1.230 13 P CA -0.157 62.849 63.100 -0.156 0.000 0.788 13 P CB 0.604 32.328 31.700 0.039 0.000 0.949 14 L N 0.730 121.971 121.223 0.030 0.000 2.543 14 L HA -0.001 4.331 4.340 -0.013 0.000 0.285 14 L C 1.397 178.278 176.870 0.018 0.000 1.236 14 L CA 0.192 55.041 54.840 0.017 0.000 0.871 14 L CB -0.257 41.817 42.059 0.025 0.000 1.121 14 L HN 0.498 nan 8.230 nan 0.000 0.501 15 S N 2.446 118.151 115.700 0.008 0.000 2.579 15 S HA 0.171 4.633 4.470 -0.013 0.000 0.275 15 S C -1.782 172.836 174.600 0.031 0.000 1.345 15 S CA -1.115 57.092 58.200 0.013 0.000 1.031 15 S CB 1.015 64.218 63.200 0.006 0.000 0.892 15 S HN 0.425 nan 8.310 nan 0.000 0.529 16 P HA -0.108 nan 4.420 nan 0.000 0.216 16 P C 1.662 178.988 177.300 0.043 0.000 1.150 16 P CA 1.098 64.223 63.100 0.042 0.000 0.837 16 P CB 0.057 31.777 31.700 0.034 0.000 0.786 17 R N -0.908 119.612 120.500 0.033 0.000 2.083 17 R HA -0.093 4.239 4.340 -0.013 0.000 0.237 17 R C 2.110 178.438 176.300 0.045 0.000 1.137 17 R CA 1.931 58.051 56.100 0.033 0.000 0.951 17 R CB -1.768 28.544 30.300 0.021 0.000 0.851 17 R HN 0.252 nan 8.270 nan 0.000 0.434 18 T N 1.966 116.546 114.554 0.043 0.000 2.737 18 T HA -0.052 4.290 4.350 -0.013 0.000 0.265 18 T C 2.058 176.818 174.700 0.100 0.000 1.038 18 T CA 0.947 63.078 62.100 0.051 0.000 1.144 18 T CB -0.164 68.716 68.868 0.020 0.000 0.866 18 T HN 0.127 nan 8.240 nan 0.000 0.434 19 L N 1.122 122.407 121.223 0.103 0.000 2.046 19 L HA -0.098 4.234 4.340 -0.013 0.000 0.208 19 L C 2.534 179.514 176.870 0.183 0.000 1.077 19 L CA 0.944 55.883 54.840 0.165 0.000 0.747 19 L CB -0.557 41.579 42.059 0.129 0.000 0.896 19 L HN 0.200 nan 8.230 nan 0.000 0.432 20 N N 0.210 118.976 118.700 0.111 0.000 2.244 20 N HA -0.117 4.615 4.740 -0.013 0.000 0.183 20 N C 1.864 177.416 175.510 0.070 0.000 1.016 20 N CA 1.381 54.477 53.050 0.076 0.000 0.866 20 N CB -0.250 38.265 38.487 0.047 0.000 0.980 20 N HN 0.298 nan 8.380 nan 0.000 0.430 21 A N 1.022 123.896 122.820 0.090 0.000 1.902 21 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 21 A C 2.074 179.737 177.584 0.132 0.000 1.181 21 A CA 1.016 53.103 52.037 0.084 0.000 0.623 21 A CB -1.090 17.958 19.000 0.080 0.000 0.818 21 A HN 0.613 nan 8.150 nan 0.000 0.443 22 W N 0.840 122.130 121.300 -0.017 0.000 2.355 22 W HA -0.194 4.455 4.660 -0.019 0.000 0.309 22 W C 1.664 178.154 176.519 -0.048 0.000 1.206 22 W CA 2.021 59.355 57.345 -0.018 0.000 1.284 22 W CB -0.226 29.243 29.460 0.015 0.000 1.145 22 W HN 0.193 nan 8.180 nan 0.000 0.502 23 V N 2.124 121.932 119.914 -0.178 0.000 2.287 23 V HA -0.353 3.759 4.120 -0.013 0.000 0.248 23 V C 2.641 178.557 176.094 -0.296 0.000 1.053 23 V CA 2.248 64.364 62.300 -0.307 0.000 1.027 23 V CB -0.982 30.788 31.823 -0.088 0.000 0.646 23 V HN 0.051 nan 8.190 nan 0.000 0.447 24 K N -0.346 119.958 120.400 -0.159 0.000 2.063 24 K HA -0.163 4.149 4.320 -0.013 0.000 0.208 24 K C 2.094 178.572 176.600 -0.203 0.000 1.048 24 K CA 1.352 57.556 56.287 -0.138 0.000 0.928 24 K CB -0.874 31.586 32.500 -0.066 0.000 0.713 24 K HN 0.351 nan 8.250 nan 0.000 0.442 25 L N 1.076 122.168 121.223 -0.218 0.000 2.017 25 L HA -0.155 4.177 4.340 -0.013 0.000 0.208 25 L C 2.220 178.829 176.870 -0.435 0.000 1.073 25 L CA 1.341 56.040 54.840 -0.235 0.000 0.745 25 L CB -0.430 41.569 42.059 -0.101 0.000 0.894 25 L HN -0.135 nan 8.230 nan 0.000 0.432 26 V N 0.543 120.010 119.914 -0.746 0.000 2.343 26 V HA -0.281 3.831 4.120 -0.013 0.000 0.247 26 V C 2.445 178.057 176.094 -0.803 0.000 1.051 26 V CA 2.052 63.715 62.300 -1.062 0.000 1.036 26 V CB -0.856 30.084 31.823 -1.473 0.000 0.654 26 V HN 0.749 nan 8.190 nan 0.000 0.451 27 E N -0.044 119.845 120.200 -0.518 0.000 2.478 27 E HA -0.168 4.174 4.350 -0.013 0.000 0.194 27 E C 1.829 178.319 176.600 -0.185 0.000 1.045 27 E CA 0.624 56.846 56.400 -0.296 0.000 0.868 27 E CB -0.076 29.546 29.700 -0.131 0.000 0.885 27 E HN 0.562 nan 8.360 nan 0.000 0.505 28 E N 1.950 122.033 120.200 -0.194 0.000 2.058 28 E HA -0.160 4.182 4.350 -0.013 0.000 0.194 28 E C 1.278 177.828 176.600 -0.084 0.000 0.997 28 E CA 1.478 57.810 56.400 -0.113 0.000 0.801 28 E CB 0.211 29.848 29.700 -0.106 0.000 0.746 28 E HN 0.040 nan 8.360 nan 0.000 0.450 29 K N -0.168 120.169 120.400 -0.105 0.000 2.438 29 K HA 0.192 4.504 4.320 -0.013 0.000 0.206 29 K C -0.623 175.959 176.600 -0.029 0.000 1.081 29 K CA -0.097 56.159 56.287 -0.051 0.000 1.053 29 K CB 0.855 33.334 32.500 -0.036 0.000 0.908 29 K HN 0.051 nan 8.250 nan 0.000 0.556 30 K N 0.600 120.932 120.400 -0.113 0.000 4.823 30 K HA -0.158 4.153 4.320 -0.013 0.000 0.357 30 K C -1.036 175.524 176.600 -0.067 0.000 1.055 30 K CA 0.294 56.537 56.287 -0.073 0.000 1.110 30 K CB -1.784 30.847 32.500 0.219 0.000 1.617 30 K HN 0.220 nan 8.250 nan 0.000 0.424 31 F N -2.029 117.697 119.950 -0.374 0.000 3.039 31 F HA -0.239 4.292 4.527 0.008 0.000 0.287 31 F C 1.274 176.958 175.800 -0.195 0.000 0.956 31 F CA 1.049 58.818 58.000 -0.385 0.000 0.971 31 F CB -1.651 36.940 39.000 -0.680 0.000 0.943 31 F HN 0.558 nan 8.300 nan 0.000 0.766 32 G N 0.141 108.896 108.800 -0.075 0.000 2.636 32 G HA2 0.398 4.350 3.960 -0.013 0.000 0.246 32 G HA3 0.398 4.350 3.960 -0.013 0.000 0.246 32 G C 0.988 175.885 174.900 -0.006 0.000 1.216 32 G CA -0.239 44.848 45.100 -0.022 0.000 0.854 32 G HN 0.722 nan 8.290 nan 0.000 0.572 33 A N 0.374 123.205 122.820 0.018 0.000 2.032 33 A HA -0.115 4.197 4.320 -0.013 0.000 0.221 33 A C 2.201 179.805 177.584 0.034 0.000 1.165 33 A CA 2.033 54.089 52.037 0.031 0.000 0.645 33 A CB -0.354 18.665 19.000 0.031 0.000 0.807 33 A HN 0.798 nan 8.150 nan 0.000 0.453 34 E N 0.972 121.182 120.200 0.016 0.000 2.273 34 E HA -0.193 4.149 4.350 -0.013 0.000 0.198 34 E C 1.835 178.467 176.600 0.053 0.000 1.002 34 E CA 1.839 58.253 56.400 0.024 0.000 0.828 34 E CB -1.445 28.255 29.700 -0.000 0.000 0.747 34 E HN 0.819 nan 8.360 nan 0.000 0.491 35 V N -0.707 119.232 119.914 0.040 0.000 2.594 35 V HA -0.170 3.942 4.120 -0.013 0.000 0.253 35 V C 2.327 178.575 176.094 0.257 0.000 1.069 35 V CA 1.304 63.684 62.300 0.133 0.000 1.082 35 V CB -0.592 31.226 31.823 -0.007 0.000 0.680 35 V HN 0.108 nan 8.190 nan 0.000 0.469 36 V N 1.304 121.321 119.914 0.171 0.000 2.255 36 V HA -0.039 4.073 4.120 -0.013 0.000 0.243 36 V C 0.704 176.907 176.094 0.181 0.000 1.038 36 V CA 2.449 64.856 62.300 0.178 0.000 1.008 36 V CB -1.854 30.036 31.823 0.113 0.000 0.645 36 V HN 0.508 nan 8.190 nan 0.000 0.449 37 P HA -0.112 nan 4.420 nan 0.000 0.217 37 P C 1.774 179.130 177.300 0.094 0.000 1.150 37 P CA 2.033 65.186 63.100 0.089 0.000 0.832 37 P CB -0.309 31.427 31.700 0.060 0.000 0.787 38 G N -0.255 108.627 108.800 0.137 0.000 2.446 38 G HA2 -0.294 3.658 3.960 -0.013 0.000 0.217 38 G HA3 -0.294 3.658 3.960 -0.013 0.000 0.217 38 G C 1.427 176.413 174.900 0.143 0.000 1.168 38 G CA 0.476 45.667 45.100 0.152 0.000 0.771 38 G HN 0.199 nan 8.290 nan 0.000 0.551 39 F N 1.295 121.294 119.950 0.082 0.000 2.126 39 F HA -0.103 4.421 4.527 -0.005 0.000 0.299 39 F C 2.865 178.566 175.800 -0.166 0.000 1.096 39 F CA 1.842 59.738 58.000 -0.175 0.000 1.255 39 F CB -0.088 38.805 39.000 -0.180 0.000 0.997 39 F HN 0.068 nan 8.300 nan 0.000 0.479 40 Q N 0.645 120.375 119.800 -0.117 0.000 2.061 40 Q HA -0.201 4.131 4.340 -0.013 0.000 0.204 40 Q C 2.539 178.387 176.000 -0.253 0.000 0.984 40 Q CA 1.872 57.561 55.803 -0.191 0.000 0.846 40 Q CB -1.211 27.517 28.738 -0.016 0.000 0.902 40 Q HN 0.556 nan 8.270 nan 0.000 0.421 41 A N 0.351 123.074 122.820 -0.161 0.000 1.897 41 A HA -0.079 4.233 4.320 -0.013 0.000 0.215 41 A C 2.253 179.723 177.584 -0.191 0.000 1.181 41 A CA 0.926 52.883 52.037 -0.133 0.000 0.620 41 A CB -0.616 18.347 19.000 -0.061 0.000 0.821 41 A HN 0.318 nan 8.150 nan 0.000 0.443 42 L N 0.453 121.527 121.223 -0.249 0.000 2.201 42 L HA -0.099 4.233 4.340 -0.013 0.000 0.212 42 L C 2.387 179.030 176.870 -0.377 0.000 1.105 42 L CA 1.384 56.069 54.840 -0.258 0.000 0.775 42 L CB -0.170 41.760 42.059 -0.215 0.000 0.913 42 L HN 0.556 nan 8.230 nan 0.000 0.440 43 S N -2.132 113.212 115.700 -0.594 0.000 2.557 43 S HA 0.039 4.501 4.470 -0.013 0.000 0.223 43 S C 0.729 175.123 174.600 -0.344 0.000 0.969 43 S CA -0.458 57.393 58.200 -0.581 0.000 0.927 43 S CB -0.142 62.394 63.200 -1.107 0.000 0.806 43 S HN 0.228 nan 8.310 nan 0.000 0.489 44 E N 1.965 122.011 120.200 -0.256 0.000 2.452 44 E HA 0.237 4.579 4.350 -0.013 0.000 0.261 44 E C 1.171 177.717 176.600 -0.090 0.000 0.987 44 E CA 1.219 57.529 56.400 -0.150 0.000 0.926 44 E CB 0.356 29.991 29.700 -0.109 0.000 0.934 44 E HN 0.622 nan 8.360 nan 0.000 0.452 45 G N 3.504 112.272 108.800 -0.052 0.000 2.155 45 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.257 45 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.257 45 G C 0.352 175.269 174.900 0.028 0.000 0.983 45 G CA 0.312 45.417 45.100 0.008 0.000 0.676 45 G HN 0.591 nan 8.290 nan 0.000 0.528 46 C N 1.083 120.375 119.300 -0.013 0.000 2.398 46 C HA 0.783 5.235 4.460 -0.013 0.000 0.364 46 C C 1.428 176.454 174.990 0.060 0.000 1.219 46 C CA 0.255 59.288 59.018 0.026 0.000 2.312 46 C CB 0.899 28.619 27.740 -0.034 0.000 2.428 46 C HN 0.816 nan 8.230 nan 0.000 0.564 47 T N 0.355 114.980 114.554 0.118 0.000 2.849 47 T HA 0.251 4.593 4.350 -0.013 0.000 0.284 47 T C -1.913 172.867 174.700 0.133 0.000 1.004 47 T CA -1.138 61.030 62.100 0.113 0.000 1.021 47 T CB 0.708 69.649 68.868 0.121 0.000 1.013 47 T HN 0.425 nan 8.240 nan 0.000 0.527 48 P HA -0.133 nan 4.420 nan 0.000 0.216 48 P C 1.171 178.579 177.300 0.180 0.000 1.153 48 P CA 1.055 64.252 63.100 0.161 0.000 0.858 48 P CB -0.231 31.409 31.700 -0.101 0.000 0.789 49 Y N 1.056 121.361 120.300 0.008 0.000 2.114 49 Y HA -0.264 4.280 4.550 -0.011 0.000 0.282 49 Y C 1.929 177.854 175.900 0.043 0.000 1.165 49 Y CA 1.863 59.954 58.100 -0.015 0.000 1.148 49 Y CB -0.764 37.604 38.460 -0.154 0.000 0.972 49 Y HN -0.071 nan 8.280 nan 0.000 0.504 50 D N 0.191 120.733 120.400 0.236 0.000 2.117 50 D HA -0.194 4.438 4.640 -0.013 0.000 0.197 50 D C 2.276 178.607 176.300 0.051 0.000 0.987 50 D CA 1.911 56.016 54.000 0.175 0.000 0.829 50 D CB -0.317 40.599 40.800 0.193 0.000 0.961 50 D HN 0.470 nan 8.370 nan 0.000 0.460 51 I N 1.471 122.089 120.570 0.079 0.000 2.226 51 I HA -0.256 3.906 4.170 -0.013 0.000 0.245 51 I C 2.030 178.192 176.117 0.075 0.000 1.100 51 I CA 0.791 62.130 61.300 0.065 0.000 1.374 51 I CB -0.247 37.807 38.000 0.089 0.000 1.057 51 I HN -0.083 nan 8.210 nan 0.000 0.413 52 N N 0.632 119.396 118.700 0.107 0.000 2.166 52 N HA -0.187 4.544 4.740 -0.013 0.000 0.186 52 N C 1.828 177.328 175.510 -0.017 0.000 1.019 52 N CA 1.151 54.235 53.050 0.058 0.000 0.856 52 N CB -0.291 38.207 38.487 0.018 0.000 0.993 52 N HN 0.499 nan 8.380 nan 0.000 0.426 53 Q N 0.245 119.990 119.800 -0.091 0.000 2.084 53 Q HA -0.056 4.276 4.340 -0.013 0.000 0.202 53 Q C 2.101 178.139 176.000 0.063 0.000 0.978 53 Q CA 1.132 56.909 55.803 -0.043 0.000 0.844 53 Q CB -0.186 28.520 28.738 -0.053 0.000 0.898 53 Q HN 0.454 nan 8.270 nan 0.000 0.426 54 M N 0.327 119.958 119.600 0.052 0.000 2.080 54 M HA -0.206 4.266 4.480 -0.013 0.000 0.260 54 M C 2.201 178.697 176.300 0.328 0.000 1.068 54 M CA 1.497 56.854 55.300 0.095 0.000 1.109 54 M CB -0.377 32.073 32.600 -0.250 0.000 1.342 54 M HN 0.194 nan 8.290 nan 0.000 0.405 55 L N -0.102 121.254 121.223 0.221 0.000 2.056 55 L HA -0.215 4.117 4.340 -0.013 0.000 0.207 55 L C 2.180 179.180 176.870 0.218 0.000 1.078 55 L CA 0.913 55.905 54.840 0.252 0.000 0.749 55 L CB -0.853 41.297 42.059 0.152 0.000 0.901 55 L HN 0.344 nan 8.230 nan 0.000 0.433 56 N N -0.439 118.350 118.700 0.148 0.000 2.223 56 N HA -0.148 4.584 4.740 -0.013 0.000 0.185 56 N C 1.767 177.359 175.510 0.136 0.000 1.016 56 N CA 1.279 54.398 53.050 0.115 0.000 0.863 56 N CB -0.577 37.947 38.487 0.061 0.000 0.983 56 N HN 0.350 nan 8.380 nan 0.000 0.429 57 C N 0.226 119.633 119.300 0.178 0.000 2.449 57 C HA 0.020 4.472 4.460 -0.013 0.000 0.283 57 C C 1.987 177.078 174.990 0.167 0.000 1.453 57 C CA 0.368 59.493 59.018 0.177 0.000 1.779 57 C CB -1.095 26.785 27.740 0.233 0.000 1.779 57 C HN 0.356 nan 8.230 nan 0.000 0.546 58 V N -2.013 118.029 119.914 0.213 0.000 2.988 58 V HA 0.481 4.593 4.120 -0.013 0.000 0.356 58 V C 1.439 177.696 176.094 0.272 0.000 1.380 58 V CA 0.764 63.202 62.300 0.230 0.000 1.184 58 V CB -0.556 31.331 31.823 0.108 0.000 1.204 58 V HN 0.234 nan 8.190 nan 0.000 0.530 59 G N 1.624 110.528 108.800 0.173 0.000 2.598 59 G HA2 -0.156 3.796 3.960 -0.013 0.000 0.215 59 G HA3 -0.156 3.796 3.960 -0.013 0.000 0.215 59 G C 1.002 175.947 174.900 0.075 0.000 1.131 59 G CA 0.910 46.088 45.100 0.130 0.000 0.785 59 G HN 0.733 nan 8.290 nan 0.000 0.539 60 D N -0.159 120.250 120.400 0.014 0.000 2.363 60 D HA -0.086 4.546 4.640 -0.013 0.000 0.226 60 D C 0.266 176.421 176.300 -0.242 0.000 1.020 60 D CA 0.233 54.162 54.000 -0.119 0.000 0.892 60 D CB -0.560 40.129 40.800 -0.185 0.000 0.900 60 D HN 0.342 nan 8.370 nan 0.000 0.531 61 H N 1.513 120.659 119.070 0.127 0.000 2.588 61 H HA 0.179 4.724 4.556 -0.019 0.000 0.223 61 H C 0.955 176.370 175.328 0.145 0.000 1.804 61 H CA -0.235 55.932 56.048 0.199 0.000 1.269 61 H CB 0.756 30.729 29.762 0.352 0.000 1.670 61 H HN 0.109 nan 8.280 nan 0.000 0.539 62 Q N 0.870 120.751 119.800 0.135 0.000 2.224 62 Q HA -0.052 4.280 4.340 -0.013 0.000 0.203 62 Q C 2.242 178.292 176.000 0.084 0.000 0.970 62 Q CA 0.767 56.626 55.803 0.094 0.000 0.865 62 Q CB 0.105 28.871 28.738 0.048 0.000 0.922 62 Q HN 0.617 nan 8.270 nan 0.000 0.445 63 A N 1.252 124.133 122.820 0.102 0.000 1.883 63 A HA -0.173 4.139 4.320 -0.013 0.000 0.217 63 A C 2.344 179.983 177.584 0.092 0.000 1.186 63 A CA 2.117 54.192 52.037 0.063 0.000 0.624 63 A CB -0.740 18.236 19.000 -0.040 0.000 0.822 63 A HN 0.379 nan 8.150 nan 0.000 0.444 64 A N -1.102 121.794 122.820 0.127 0.000 1.902 64 A HA -0.119 4.193 4.320 -0.013 0.000 0.217 64 A C 2.157 179.676 177.584 -0.109 0.000 1.181 64 A CA 2.030 53.947 52.037 -0.199 0.000 0.623 64 A CB -0.487 17.927 19.000 -0.977 0.000 0.818 64 A HN 0.435 nan 8.150 nan 0.000 0.443 65 M N -0.343 119.263 119.600 0.010 0.000 2.159 65 M HA -0.180 4.292 4.480 -0.013 0.000 0.263 65 M C 2.178 178.490 176.300 0.020 0.000 1.063 65 M CA 1.456 56.779 55.300 0.038 0.000 1.110 65 M CB -1.571 31.078 32.600 0.082 0.000 1.374 65 M HN 0.541 nan 8.290 nan 0.000 0.411 66 Q N -0.194 119.616 119.800 0.016 0.000 2.119 66 Q HA -0.070 4.262 4.340 -0.013 0.000 0.201 66 Q C 2.156 178.153 176.000 -0.006 0.000 0.972 66 Q CA 1.097 56.906 55.803 0.009 0.000 0.847 66 Q CB -0.115 28.628 28.738 0.007 0.000 0.903 66 Q HN 0.487 nan 8.270 nan 0.000 0.433 67 I N 0.428 120.985 120.570 -0.021 0.000 2.179 67 I HA -0.287 3.875 4.170 -0.013 0.000 0.242 67 I C 2.118 178.213 176.117 -0.036 0.000 1.088 67 I CA 1.142 62.423 61.300 -0.033 0.000 1.357 67 I CB -0.174 37.796 38.000 -0.049 0.000 1.051 67 I HN 0.192 nan 8.210 nan 0.000 0.409 68 I N 0.204 120.746 120.570 -0.046 0.000 2.226 68 I HA -0.286 3.876 4.170 -0.013 0.000 0.245 68 I C 2.705 178.827 176.117 0.008 0.000 1.100 68 I CA 0.999 62.279 61.300 -0.032 0.000 1.374 68 I CB -0.314 37.661 38.000 -0.041 0.000 1.057 68 I HN 0.175 nan 8.210 nan 0.000 0.413 69 R N 1.389 121.901 120.500 0.020 0.000 2.081 69 R HA -0.218 4.114 4.340 -0.013 0.000 0.235 69 R C 2.076 178.386 176.300 0.017 0.000 1.131 69 R CA 1.818 57.941 56.100 0.038 0.000 0.960 69 R CB -0.522 29.800 30.300 0.037 0.000 0.856 69 R HN 0.439 nan 8.270 nan 0.000 0.436 70 E N -0.382 119.816 120.200 -0.003 0.000 2.077 70 E HA -0.158 4.184 4.350 -0.013 0.000 0.193 70 E C 1.677 178.254 176.600 -0.038 0.000 0.989 70 E CA 1.280 57.669 56.400 -0.019 0.000 0.800 70 E CB -0.008 29.680 29.700 -0.020 0.000 0.746 70 E HN 0.258 nan 8.360 nan 0.000 0.452 71 I N 1.281 121.830 120.570 -0.036 0.000 2.179 71 I HA -0.266 3.896 4.170 -0.013 0.000 0.242 71 I C 2.458 178.516 176.117 -0.099 0.000 1.088 71 I CA 1.132 62.397 61.300 -0.060 0.000 1.357 71 I CB -0.994 36.986 38.000 -0.034 0.000 1.051 71 I HN 0.269 nan 8.210 nan 0.000 0.409 72 I N 1.112 121.675 120.570 -0.012 0.000 2.151 72 I HA -0.367 3.795 4.170 -0.013 0.000 0.243 72 I C 2.226 178.256 176.117 -0.145 0.000 1.080 72 I CA 1.484 62.800 61.300 0.027 0.000 1.339 72 I CB -0.549 37.596 38.000 0.242 0.000 1.039 72 I HN 0.285 nan 8.210 nan 0.000 0.409 73 N N 0.619 119.274 118.700 -0.075 0.000 2.166 73 N HA -0.174 4.558 4.740 -0.013 0.000 0.186 73 N C 1.726 177.147 175.510 -0.148 0.000 1.019 73 N CA 1.222 54.218 53.050 -0.089 0.000 0.856 73 N CB -0.261 38.202 38.487 -0.040 0.000 0.993 73 N HN 0.480 nan 8.380 nan 0.000 0.426 74 E N 0.671 120.774 120.200 -0.162 0.000 2.051 74 E HA -0.131 4.211 4.350 -0.013 0.000 0.192 74 E C 1.530 177.966 176.600 -0.273 0.000 0.991 74 E CA 0.789 57.088 56.400 -0.169 0.000 0.799 74 E CB 0.055 29.674 29.700 -0.135 0.000 0.748 74 E HN 0.325 nan 8.360 nan 0.000 0.449 75 E N 0.398 120.301 120.200 -0.496 0.000 2.106 75 E HA -0.126 4.216 4.350 -0.013 0.000 0.192 75 E C 1.995 178.061 176.600 -0.890 0.000 0.984 75 E CA 0.864 56.761 56.400 -0.838 0.000 0.806 75 E CB -0.173 28.544 29.700 -1.639 0.000 0.750 75 E HN 0.219 nan 8.360 nan 0.000 0.458 76 A N 1.520 123.829 122.820 -0.852 0.000 1.930 76 A HA -0.034 4.278 4.320 -0.013 0.000 0.217 76 A C 2.412 179.977 177.584 -0.031 0.000 1.175 76 A CA 1.844 53.660 52.037 -0.368 0.000 0.627 76 A CB -0.465 18.443 19.000 -0.154 0.000 0.815 76 A HN 0.259 nan 8.150 nan 0.000 0.443 77 A N -0.156 122.616 122.820 -0.080 0.000 1.873 77 A HA -0.147 4.165 4.320 -0.013 0.000 0.215 77 A C 1.923 179.520 177.584 0.023 0.000 1.186 77 A CA 1.541 53.573 52.037 -0.008 0.000 0.616 77 A CB -0.547 18.431 19.000 -0.036 0.000 0.823 77 A HN 0.609 nan 8.150 nan 0.000 0.442 78 E N -1.105 119.087 120.200 -0.013 0.000 2.038 78 E HA -0.241 4.101 4.350 -0.013 0.000 0.195 78 E C 1.894 178.564 176.600 0.116 0.000 1.000 78 E CA 1.302 57.715 56.400 0.020 0.000 0.803 78 E CB -0.356 29.338 29.700 -0.010 0.000 0.750 78 E HN 0.870 nan 8.360 nan 0.000 0.448 79 W N 2.438 123.763 121.300 0.042 0.000 2.321 79 W HA -0.236 4.415 4.660 -0.015 0.000 0.306 79 W C 1.112 177.791 176.519 0.266 0.000 1.217 79 W CA 1.719 59.187 57.345 0.204 0.000 1.257 79 W CB -0.188 29.396 29.460 0.206 0.000 1.145 79 W HN 0.074 nan 8.180 nan 0.000 0.509 80 D N 0.214 120.804 120.400 0.317 0.000 2.144 80 D HA -0.147 4.485 4.640 -0.013 0.000 0.200 80 D C 2.340 178.674 176.300 0.057 0.000 0.978 80 D CA 1.449 55.566 54.000 0.194 0.000 0.833 80 D CB -0.620 40.283 40.800 0.172 0.000 0.961 80 D HN 0.050 nan 8.370 nan 0.000 0.470 81 V N 1.073 121.001 119.914 0.022 0.000 2.295 81 V HA -0.227 3.885 4.120 -0.013 0.000 0.246 81 V C 2.271 178.297 176.094 -0.114 0.000 1.049 81 V CA 1.547 63.825 62.300 -0.037 0.000 1.024 81 V CB -0.450 31.353 31.823 -0.033 0.000 0.648 81 V HN 0.240 nan 8.190 nan 0.000 0.447 82 Q N -0.874 118.817 119.800 -0.182 0.000 2.500 82 Q HA -0.091 4.241 4.340 -0.013 0.000 0.213 82 Q C 0.059 175.548 176.000 -0.851 0.000 0.974 82 Q CA 0.769 56.314 55.803 -0.430 0.000 0.918 82 Q CB 0.011 28.478 28.738 -0.451 0.000 0.980 82 Q HN 0.793 nan 8.270 nan 0.000 0.505 83 H N -0.980 117.892 119.070 -0.330 0.000 2.511 83 H HA 0.113 4.661 4.556 -0.014 0.000 0.228 83 H C -1.746 173.497 175.328 -0.141 0.000 1.424 83 H CA -1.396 54.476 56.048 -0.293 0.000 1.321 83 H CB 0.531 30.019 29.762 -0.456 0.000 1.720 83 H HN 0.053 nan 8.280 nan 0.000 0.512 84 P HA -0.205 nan 4.420 nan 0.000 0.219 84 P C 0.460 177.763 177.300 0.005 0.000 1.145 84 P CA 1.630 64.715 63.100 -0.026 0.000 0.813 84 P CB 1.330 33.001 31.700 -0.050 0.000 0.771 85 I N -3.930 116.649 120.570 0.014 0.000 2.087 85 I HA -0.100 4.062 4.170 -0.013 0.000 0.247 85 I C -1.586 174.549 176.117 0.030 0.000 0.863 85 I CA 0.041 61.361 61.300 0.033 0.000 2.286 85 I CB -1.442 36.577 38.000 0.032 0.000 2.130 85 I HN -0.152 nan 8.210 nan 0.000 0.384 86 P HA 0.325 nan 4.420 nan 0.000 0.257 86 P C 0.469 177.782 177.300 0.022 0.000 1.241 86 P CA 1.194 64.303 63.100 0.015 0.000 0.816 86 P CB 0.658 32.361 31.700 0.004 0.000 1.150 87 G N 1.244 110.061 108.800 0.029 0.000 2.488 87 G HA2 -0.124 3.828 3.960 -0.013 0.000 0.237 87 G HA3 -0.124 3.828 3.960 -0.013 0.000 0.237 87 G C -2.196 172.720 174.900 0.027 0.000 1.209 87 G CA -0.347 44.773 45.100 0.033 0.000 0.929 87 G HN 0.310 nan 8.290 nan 0.000 0.578 88 P HA 0.531 nan 4.420 nan 0.000 0.271 88 P C -0.868 176.453 177.300 0.034 0.000 1.216 88 P CA -0.250 62.866 63.100 0.027 0.000 0.776 88 P CB 1.353 33.066 31.700 0.021 0.000 0.881 89 L N 5.786 127.032 121.223 0.037 0.000 2.276 89 L HA 0.442 4.774 4.340 -0.013 0.000 0.286 89 L C -2.288 174.603 176.870 0.036 0.000 1.024 89 L CA -2.127 52.740 54.840 0.044 0.000 0.826 89 L CB 0.490 42.582 42.059 0.055 0.000 1.211 89 L HN 0.252 nan 8.230 nan 0.000 0.422 90 P HA 0.237 nan 4.420 nan 0.000 0.272 90 P C 0.484 177.799 177.300 0.025 0.000 1.223 90 P CA -0.162 62.953 63.100 0.026 0.000 0.784 90 P CB 0.882 32.596 31.700 0.023 0.000 0.923 91 A N 2.865 125.697 122.820 0.020 0.000 1.903 91 A HA -0.133 4.179 4.320 -0.013 0.000 0.219 91 A C 1.860 179.453 177.584 0.015 0.000 1.191 91 A CA 1.974 54.022 52.037 0.018 0.000 0.638 91 A CB -1.768 17.240 19.000 0.014 0.000 0.823 91 A HN 0.693 nan 8.150 nan 0.000 0.451 92 G N -1.053 107.755 108.800 0.013 0.000 3.266 92 G HA2 0.350 4.302 3.960 -0.013 0.000 0.238 92 G HA3 0.350 4.302 3.960 -0.013 0.000 0.238 92 G C 0.036 174.942 174.900 0.010 0.000 1.076 92 G CA 0.725 45.831 45.100 0.009 0.000 1.804 92 G HN 0.588 nan 8.290 nan 0.000 0.600 93 Q N -0.308 119.501 119.800 0.015 0.000 2.403 93 Q HA 0.406 4.738 4.340 -0.013 0.000 0.267 93 Q C -1.320 174.701 176.000 0.035 0.000 0.991 93 Q CA -0.842 54.975 55.803 0.023 0.000 0.906 93 Q CB 1.318 30.078 28.738 0.037 0.000 1.422 93 Q HN 0.073 nan 8.270 nan 0.000 0.400 94 L N 4.102 125.341 121.223 0.026 0.000 2.410 94 L HA 0.404 4.736 4.340 -0.013 0.000 0.273 94 L C 0.120 177.093 176.870 0.171 0.000 1.152 94 L CA 0.341 55.206 54.840 0.042 0.000 0.855 94 L CB 0.401 42.403 42.059 -0.095 0.000 1.129 94 L HN 0.780 nan 8.230 nan 0.000 0.463 95 R N 3.486 124.119 120.500 0.220 0.000 2.827 95 R HA 0.145 4.477 4.340 -0.013 0.000 0.269 95 R C -0.546 175.980 176.300 0.377 0.000 1.048 95 R CA -0.676 55.571 56.100 0.245 0.000 1.173 95 R CB 0.098 30.528 30.300 0.217 0.000 1.070 95 R HN 0.506 nan 8.270 nan 0.000 0.498 96 E N 1.989 122.308 120.200 0.199 0.000 2.392 96 E HA 0.143 4.484 4.350 -0.013 0.000 0.264 96 E C -1.958 174.570 176.600 -0.119 0.000 1.024 96 E CA -1.997 54.438 56.400 0.057 0.000 0.903 96 E CB 0.403 30.127 29.700 0.041 0.000 0.963 96 E HN 0.497 nan 8.360 nan 0.000 0.432 97 P HA 0.138 nan 4.420 nan 0.000 0.275 97 P C -0.189 176.935 177.300 -0.294 0.000 1.227 97 P CA -0.254 62.309 63.100 -0.894 0.000 0.781 97 P CB 0.804 31.481 31.700 -1.704 0.000 0.906 98 R N 1.612 122.010 120.500 -0.170 0.000 2.608 98 R HA 0.378 4.710 4.340 -0.013 0.000 0.255 98 R C 2.007 178.223 176.300 -0.141 0.000 1.086 98 R CA -0.565 55.548 56.100 0.021 0.000 1.125 98 R CB -0.790 29.548 30.300 0.063 0.000 1.193 98 R HN 0.576 nan 8.270 nan 0.000 0.553 99 G N 0.206 109.039 108.800 0.056 0.000 2.469 99 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.219 99 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.219 99 G C 1.185 176.092 174.900 0.012 0.000 1.150 99 G CA 1.427 46.559 45.100 0.052 0.000 0.763 99 G HN 0.602 nan 8.290 nan 0.000 0.561 100 S N 0.247 115.946 115.700 -0.002 0.000 2.481 100 S HA -0.019 4.443 4.470 -0.013 0.000 0.231 100 S C 1.605 176.162 174.600 -0.071 0.000 0.996 100 S CA 1.325 59.514 58.200 -0.018 0.000 0.942 100 S CB -0.011 63.195 63.200 0.011 0.000 0.768 100 S HN 0.337 nan 8.310 nan 0.000 0.520 101 D N 1.975 122.307 120.400 -0.113 0.000 2.137 101 D HA 0.115 4.747 4.640 -0.013 0.000 0.202 101 D C 1.905 178.054 176.300 -0.251 0.000 0.970 101 D CA 0.851 54.785 54.000 -0.110 0.000 0.837 101 D CB -0.281 40.425 40.800 -0.156 0.000 0.981 101 D HN 0.417 nan 8.370 nan 0.000 0.475 102 I N 1.531 121.825 120.570 -0.461 0.000 2.264 102 I HA -0.230 3.931 4.170 -0.013 0.000 0.248 102 I C 2.270 177.905 176.117 -0.802 0.000 1.111 102 I CA 0.991 61.894 61.300 -0.661 0.000 1.382 102 I CB -0.147 37.269 38.000 -0.972 0.000 1.060 102 I HN -0.095 nan 8.210 nan 0.000 0.418 103 A N 0.296 122.729 122.820 -0.646 0.000 2.235 103 A HA 0.230 4.542 4.320 -0.013 0.000 0.208 103 A C 1.886 179.071 177.584 -0.664 0.000 1.172 103 A CA 0.795 52.255 52.037 -0.961 0.000 0.786 103 A CB -0.796 18.067 19.000 -0.228 0.000 0.804 103 A HN 0.593 nan 8.150 nan 0.000 0.479 104 G N -1.746 106.832 108.800 -0.370 0.000 2.160 104 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.251 104 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.251 104 G C 0.794 175.664 174.900 -0.050 0.000 1.008 104 G CA 1.082 46.097 45.100 -0.142 0.000 0.724 104 G HN 0.476 nan 8.290 nan 0.000 0.514 105 T N -0.149 114.374 114.554 -0.052 0.000 2.866 105 T HA 0.079 4.421 4.350 -0.013 0.000 0.250 105 T C 2.429 177.140 174.700 0.018 0.000 1.033 105 T CA 2.123 64.221 62.100 -0.003 0.000 1.145 105 T CB -0.151 68.718 68.868 0.003 0.000 0.866 105 T HN 0.912 nan 8.240 nan 0.000 0.434 106 T N 0.519 115.086 114.554 0.021 0.000 3.105 106 T HA 0.316 4.658 4.350 -0.013 0.000 0.253 106 T C 0.571 175.314 174.700 0.071 0.000 1.047 106 T CA -0.422 61.704 62.100 0.044 0.000 0.944 106 T CB -0.140 68.755 68.868 0.045 0.000 1.016 106 T HN 0.326 nan 8.240 nan 0.000 0.544 107 S N 1.201 116.947 115.700 0.076 0.000 2.566 107 S HA 0.686 5.148 4.470 -0.013 0.000 0.298 107 S C -0.037 174.588 174.600 0.041 0.000 1.083 107 S CA -0.668 57.592 58.200 0.100 0.000 0.978 107 S CB 1.728 65.076 63.200 0.247 0.000 1.073 107 S HN 0.465 nan 8.310 nan 0.000 0.491 108 T N -1.261 113.281 114.554 -0.021 0.000 2.881 108 T HA 0.420 4.762 4.350 -0.013 0.000 0.278 108 T C 1.120 175.757 174.700 -0.106 0.000 0.982 108 T CA -0.367 61.700 62.100 -0.055 0.000 0.989 108 T CB 1.093 69.905 68.868 -0.093 0.000 1.058 108 T HN 0.694 nan 8.240 nan 0.000 0.529 109 V N 0.981 120.780 119.914 -0.191 0.000 2.490 109 V HA -0.111 4.001 4.120 -0.013 0.000 0.250 109 V C 2.400 178.365 176.094 -0.213 0.000 1.061 109 V CA 2.168 64.305 62.300 -0.272 0.000 1.064 109 V CB -0.989 30.420 31.823 -0.690 0.000 0.670 109 V HN 0.961 nan 8.190 nan 0.000 0.461 110 E N 0.090 120.167 120.200 -0.206 0.000 2.110 110 E HA -0.207 4.135 4.350 -0.013 0.000 0.193 110 E C 2.140 178.593 176.600 -0.245 0.000 0.988 110 E CA 1.684 57.978 56.400 -0.176 0.000 0.804 110 E CB -0.196 29.415 29.700 -0.148 0.000 0.745 110 E HN 0.724 nan 8.360 nan 0.000 0.458 111 E N 0.497 120.497 120.200 -0.334 0.000 2.077 111 E HA -0.220 4.122 4.350 -0.013 0.000 0.193 111 E C 2.165 178.306 176.600 -0.766 0.000 0.989 111 E CA 1.067 57.071 56.400 -0.661 0.000 0.800 111 E CB -0.093 29.177 29.700 -0.718 0.000 0.746 111 E HN 0.306 nan 8.360 nan 0.000 0.452 112 Q N 0.502 120.120 119.800 -0.303 0.000 2.061 112 Q HA -0.174 4.158 4.340 -0.013 0.000 0.204 112 Q C 2.272 178.277 176.000 0.008 0.000 0.984 112 Q CA 1.341 57.156 55.803 0.020 0.000 0.846 112 Q CB -0.166 28.608 28.738 0.059 0.000 0.902 112 Q HN 0.329 nan 8.270 nan 0.000 0.421 113 I N 0.426 120.978 120.570 -0.030 0.000 2.286 113 I HA -0.317 3.845 4.170 -0.013 0.000 0.248 113 I C 2.663 178.805 176.117 0.042 0.000 1.115 113 I CA 1.211 62.559 61.300 0.081 0.000 1.392 113 I CB -0.276 37.758 38.000 0.056 0.000 1.065 113 I HN 0.336 nan 8.210 nan 0.000 0.418 114 Q N 0.542 120.262 119.800 -0.133 0.000 2.050 114 Q HA -0.230 4.102 4.340 -0.013 0.000 0.202 114 Q C 2.216 178.157 176.000 -0.098 0.000 0.980 114 Q CA 1.889 57.593 55.803 -0.165 0.000 0.840 114 Q CB -0.109 28.439 28.738 -0.318 0.000 0.898 114 Q HN 0.467 nan 8.270 nan 0.000 0.424 115 W N 0.168 121.436 121.300 -0.052 0.000 2.358 115 W HA -0.123 4.528 4.660 -0.013 0.000 0.303 115 W C 2.078 178.504 176.519 -0.155 0.000 1.208 115 W CA 0.752 58.045 57.345 -0.086 0.000 1.274 115 W CB -0.660 28.741 29.460 -0.098 0.000 1.138 115 W HN 0.339 nan 8.180 nan 0.000 0.515 116 M N -1.847 117.764 119.600 0.019 0.000 2.254 116 M HA -0.118 4.354 4.480 -0.013 0.000 0.265 116 M C 1.276 177.177 176.300 -0.664 0.000 1.066 116 M CA 1.610 56.729 55.300 -0.302 0.000 1.123 116 M CB -0.484 31.916 32.600 -0.335 0.000 1.388 116 M HN -0.219 nan 8.290 nan 0.000 0.425 117 F N -0.339 119.463 119.950 -0.247 0.000 2.682 117 F HA 0.209 4.728 4.527 -0.014 0.000 0.308 117 F C 0.960 176.593 175.800 -0.279 0.000 1.093 117 F CA -0.694 57.041 58.000 -0.441 0.000 1.244 117 F CB 0.163 38.526 39.000 -1.062 0.000 1.052 117 F HN -0.015 nan 8.300 nan 0.000 0.573 118 R N 2.408 122.885 120.500 -0.039 0.000 2.643 118 R HA 0.137 4.469 4.340 -0.013 0.000 0.270 118 R C -2.043 174.259 176.300 0.004 0.000 1.061 118 R CA -0.957 55.148 56.100 0.008 0.000 1.107 118 R CB -0.267 30.054 30.300 0.034 0.000 0.999 118 R HN -0.061 nan 8.270 nan 0.000 0.460 119 P HA -0.086 nan 4.420 nan 0.000 0.227 119 P C -0.307 177.009 177.300 0.025 0.000 1.161 119 P CA 0.945 64.062 63.100 0.029 0.000 0.788 119 P CB 0.374 32.103 31.700 0.048 0.000 0.822 120 Q N 1.542 121.362 119.800 0.033 0.000 2.490 120 Q HA 0.209 4.541 4.340 -0.013 0.000 0.226 120 Q C -0.504 175.519 176.000 0.040 0.000 1.132 120 Q CA -0.473 55.351 55.803 0.035 0.000 0.928 120 Q CB -0.192 28.570 28.738 0.039 0.000 1.299 120 Q HN 0.018 nan 8.270 nan 0.000 0.528 121 N N 1.687 120.404 118.700 0.028 0.000 2.648 121 N HA -0.112 4.620 4.740 -0.013 0.000 0.265 121 N C -2.639 172.889 175.510 0.030 0.000 1.100 121 N CA 0.298 53.364 53.050 0.028 0.000 0.715 121 N CB -0.971 37.538 38.487 0.037 0.000 0.881 121 N HN 0.454 nan 8.380 nan 0.000 0.548 122 P HA 0.091 nan 4.420 nan 0.000 0.268 122 P C -0.174 177.117 177.300 -0.016 0.000 1.208 122 P CA -0.075 63.014 63.100 -0.018 0.000 0.777 122 P CB 0.849 32.487 31.700 -0.103 0.000 0.875 123 V N 3.831 123.738 119.914 -0.011 0.000 2.407 123 V HA 0.257 4.369 4.120 -0.013 0.000 0.291 123 V C -1.961 174.073 176.094 -0.099 0.000 1.018 123 V CA -1.695 60.575 62.300 -0.050 0.000 0.842 123 V CB 1.789 33.541 31.823 -0.118 0.000 0.996 123 V HN 0.519 nan 8.190 nan 0.000 0.426 124 P HA 0.093 nan 4.420 nan 0.000 0.231 124 P C 1.029 178.213 177.300 -0.193 0.000 1.811 124 P CA 0.009 63.012 63.100 -0.161 0.000 1.051 124 P CB 0.852 32.471 31.700 -0.136 0.000 1.951 125 V N 0.767 120.563 119.914 -0.197 0.000 2.490 125 V HA -0.088 4.024 4.120 -0.013 0.000 0.250 125 V C 2.303 178.250 176.094 -0.245 0.000 1.061 125 V CA 2.129 64.249 62.300 -0.299 0.000 1.064 125 V CB -2.009 29.666 31.823 -0.248 0.000 0.670 125 V HN 0.288 nan 8.190 nan 0.000 0.461 126 G N 0.718 109.440 108.800 -0.129 0.000 2.421 126 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.216 126 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.216 126 G C 1.414 176.255 174.900 -0.098 0.000 1.171 126 G CA 1.015 46.076 45.100 -0.065 0.000 0.775 126 G HN 0.560 nan 8.290 nan 0.000 0.543 127 N N 0.650 119.273 118.700 -0.129 0.000 2.244 127 N HA -0.014 4.718 4.740 -0.013 0.000 0.183 127 N C 2.217 177.628 175.510 -0.165 0.000 1.016 127 N CA 0.612 53.590 53.050 -0.120 0.000 0.866 127 N CB -0.200 38.229 38.487 -0.097 0.000 0.980 127 N HN 0.368 nan 8.380 nan 0.000 0.430 128 I N 0.011 120.421 120.570 -0.267 0.000 2.179 128 I HA -0.306 3.856 4.170 -0.013 0.000 0.242 128 I C 2.204 177.876 176.117 -0.742 0.000 1.088 128 I CA 1.101 62.140 61.300 -0.435 0.000 1.357 128 I CB -0.336 37.323 38.000 -0.569 0.000 1.051 128 I HN 0.040 nan 8.210 nan 0.000 0.409 129 Y N 2.045 121.832 120.300 -0.854 0.000 2.181 129 Y HA -0.223 4.317 4.550 -0.017 0.000 0.288 129 Y C 2.667 178.393 175.900 -0.290 0.000 1.146 129 Y CA 1.430 59.074 58.100 -0.760 0.000 1.164 129 Y CB -0.478 37.698 38.460 -0.473 0.000 0.982 129 Y HN 0.010 nan 8.280 nan 0.000 0.515 130 R N -0.374 120.054 120.500 -0.119 0.000 2.117 130 R HA -0.187 4.145 4.340 -0.013 0.000 0.243 130 R C 2.417 178.756 176.300 0.064 0.000 1.143 130 R CA 1.736 57.850 56.100 0.024 0.000 0.968 130 R CB -0.267 30.038 30.300 0.009 0.000 0.863 130 R HN 0.326 nan 8.270 nan 0.000 0.444 131 R N -0.504 120.000 120.500 0.007 0.000 2.096 131 R HA -0.142 4.190 4.340 -0.013 0.000 0.235 131 R C 1.961 178.400 176.300 0.233 0.000 1.127 131 R CA 1.336 57.501 56.100 0.109 0.000 0.968 131 R CB -0.158 30.215 30.300 0.122 0.000 0.861 131 R HN 0.301 nan 8.270 nan 0.000 0.440 132 W N 0.891 122.200 121.300 0.016 0.000 2.358 132 W HA -0.104 4.550 4.660 -0.010 0.000 0.303 132 W C 1.967 178.427 176.519 -0.098 0.000 1.208 132 W CA 0.089 57.432 57.345 -0.003 0.000 1.274 132 W CB -0.810 28.693 29.460 0.071 0.000 1.138 132 W HN 0.012 nan 8.180 nan 0.000 0.515 133 I N 0.396 120.964 120.570 -0.004 0.000 2.226 133 I HA -0.282 3.880 4.170 -0.013 0.000 0.245 133 I C 2.381 178.351 176.117 -0.244 0.000 1.100 133 I CA 1.554 62.691 61.300 -0.272 0.000 1.374 133 I CB -1.719 35.902 38.000 -0.632 0.000 1.057 133 I HN 0.179 nan 8.210 nan 0.000 0.413 134 Q N 1.168 120.913 119.800 -0.093 0.000 2.061 134 Q HA -0.212 4.120 4.340 -0.013 0.000 0.204 134 Q C 2.376 178.376 176.000 0.001 0.000 0.984 134 Q CA 1.912 57.706 55.803 -0.014 0.000 0.846 134 Q CB -0.089 28.705 28.738 0.093 0.000 0.902 134 Q HN 0.481 nan 8.270 nan 0.000 0.421 135 I N 0.264 120.855 120.570 0.035 0.000 2.208 135 I HA -0.230 3.932 4.170 -0.013 0.000 0.245 135 I C 2.356 178.470 176.117 -0.004 0.000 1.097 135 I CA 1.191 62.509 61.300 0.030 0.000 1.363 135 I CB -0.682 37.348 38.000 0.051 0.000 1.051 135 I HN 0.401 nan 8.210 nan 0.000 0.413 136 G N 0.977 109.761 108.800 -0.026 0.000 2.418 136 G HA2 -0.178 3.774 3.960 -0.013 0.000 0.217 136 G HA3 -0.178 3.774 3.960 -0.013 0.000 0.217 136 G C 1.718 176.574 174.900 -0.075 0.000 1.158 136 G CA 0.504 45.571 45.100 -0.054 0.000 0.771 136 G HN 0.264 nan 8.290 nan 0.000 0.545 137 L N -0.174 121.000 121.223 -0.082 0.000 2.046 137 L HA -0.119 4.213 4.340 -0.013 0.000 0.208 137 L C 3.158 180.026 176.870 -0.004 0.000 1.077 137 L CA 1.153 55.971 54.840 -0.036 0.000 0.747 137 L CB -0.467 41.584 42.059 -0.013 0.000 0.896 137 L HN 0.273 nan 8.230 nan 0.000 0.432 138 Q N -0.074 119.728 119.800 0.004 0.000 2.096 138 Q HA -0.283 4.049 4.340 -0.013 0.000 0.204 138 Q C 2.220 178.223 176.000 0.005 0.000 0.982 138 Q CA 1.725 57.539 55.803 0.017 0.000 0.850 138 Q CB -0.125 28.627 28.738 0.024 0.000 0.901 138 Q HN 0.370 nan 8.270 nan 0.000 0.422 139 K N 0.111 120.504 120.400 -0.012 0.000 2.097 139 K HA -0.127 4.185 4.320 -0.013 0.000 0.205 139 K C 2.069 178.656 176.600 -0.023 0.000 1.050 139 K CA 1.186 57.465 56.287 -0.014 0.000 0.938 139 K CB -0.052 32.435 32.500 -0.021 0.000 0.718 139 K HN 0.224 nan 8.250 nan 0.000 0.442 140 C N 0.203 119.455 119.300 -0.081 0.000 2.413 140 C HA -0.100 4.352 4.460 -0.013 0.000 0.276 140 C C 2.552 177.505 174.990 -0.061 0.000 1.236 140 C CA 0.627 59.545 59.018 -0.168 0.000 1.735 140 C CB -0.639 26.788 27.740 -0.522 0.000 2.031 140 C HN 0.326 nan 8.230 nan 0.000 0.474 141 V N 0.920 120.826 119.914 -0.013 0.000 2.287 141 V HA -0.245 3.866 4.120 -0.013 0.000 0.248 141 V C 2.600 178.736 176.094 0.070 0.000 1.053 141 V CA 1.962 64.290 62.300 0.047 0.000 1.027 141 V CB -0.658 31.196 31.823 0.052 0.000 0.646 141 V HN 0.521 nan 8.190 nan 0.000 0.447 142 R N -0.571 119.959 120.500 0.050 0.000 2.073 142 R HA -0.098 4.234 4.340 -0.013 0.000 0.234 142 R C 2.249 178.587 176.300 0.065 0.000 1.134 142 R CA 1.694 57.823 56.100 0.048 0.000 0.952 142 R CB -0.342 29.976 30.300 0.030 0.000 0.850 142 R HN 0.433 nan 8.270 nan 0.000 0.433 143 M N -0.792 118.855 119.600 0.077 0.000 2.447 143 M HA 0.005 4.476 4.480 -0.013 0.000 0.264 143 M C 0.476 176.837 176.300 0.101 0.000 1.095 143 M CA 0.570 55.913 55.300 0.072 0.000 1.125 143 M CB 0.024 32.655 32.600 0.052 0.000 1.389 143 M HN 0.051 nan 8.290 nan 0.000 0.459 144 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 144 Y HA 0.000 4.538 4.550 -0.020 0.000 0.201 144 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 144 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758