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 1cvj_1_E DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIKNLDKSI DATA SEQUENCE DNKALYDTFS AFGNILSCKV VCDENGSKGY GFVHFETQEA AERAIEKMNG DATA SEQUENCE MLLNDRKVFV GRFKSRKE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.807 177.584 0.371 0.000 1.274 11 A CA 0.000 52.256 52.037 0.364 0.000 0.836 11 A CB 0.000 19.143 19.000 0.239 0.000 0.831 12 S N 0.958 116.890 115.700 0.386 0.000 2.433 12 S HA 0.731 5.201 4.470 0.000 0.000 0.310 12 S C -0.352 174.464 174.600 0.359 0.000 1.097 12 S CA -0.245 58.140 58.200 0.309 0.000 1.103 12 S CB 0.767 64.100 63.200 0.222 0.000 0.992 12 S HN 0.404 nan 8.310 nan 0.000 0.469 13 L N 3.544 124.891 121.223 0.206 0.000 2.334 13 L HA 0.553 4.893 4.340 0.000 0.000 0.276 13 L C -0.702 176.244 176.870 0.127 0.000 1.014 13 L CA -1.056 53.825 54.840 0.068 0.000 0.815 13 L CB 1.203 43.160 42.059 -0.171 0.000 1.268 13 L HN 0.673 nan 8.230 nan 0.000 0.428 14 Y N 3.012 123.304 120.300 -0.012 0.000 2.330 14 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 14 Y C -0.932 174.893 175.900 -0.124 0.000 1.036 14 Y CA -0.830 57.228 58.100 -0.071 0.000 1.125 14 Y CB 1.761 40.189 38.460 -0.053 0.000 1.194 14 Y HN 0.255 nan 8.280 nan 0.000 0.469 15 V N 7.501 126.973 119.914 -0.736 0.000 2.447 15 V HA 0.885 5.005 4.120 0.000 0.000 0.292 15 V C -0.380 175.259 176.094 -0.757 0.000 1.021 15 V CA 0.309 62.264 62.300 -0.574 0.000 0.850 15 V CB 0.634 32.259 31.823 -0.330 0.000 1.005 15 V HN 1.093 nan 8.190 nan 0.000 0.426 16 G N 3.290 111.678 108.800 -0.686 0.000 3.209 16 G HA2 0.586 4.546 3.960 0.000 0.000 0.236 16 G HA3 0.586 4.546 3.960 0.000 0.000 0.236 16 G C -0.412 174.454 174.900 -0.057 0.000 1.329 16 G CA -0.088 44.800 45.100 -0.354 0.000 1.015 16 G HN 0.780 nan 8.290 nan 0.000 0.571 17 D N -1.405 119.018 120.400 0.038 0.000 2.746 17 D HA -0.121 4.519 4.640 0.000 0.000 0.236 17 D C -0.245 176.085 176.300 0.049 0.000 1.129 17 D CA 0.540 54.578 54.000 0.063 0.000 0.691 17 D CB -0.891 39.961 40.800 0.088 0.000 1.077 17 D HN 0.060 nan 8.370 nan 0.000 0.432 18 L N 0.801 122.047 121.223 0.038 0.000 2.357 18 L HA 0.279 4.619 4.340 0.000 0.000 0.273 18 L C 0.949 177.869 176.870 0.082 0.000 1.080 18 L CA -0.402 54.470 54.840 0.053 0.000 0.803 18 L CB 1.037 43.107 42.059 0.018 0.000 1.174 18 L HN 0.142 nan 8.230 nan 0.000 0.443 19 H N 5.327 124.402 119.070 0.009 0.000 2.732 19 H HA 0.125 4.681 4.556 0.000 0.000 0.351 19 H C -1.768 173.563 175.328 0.005 0.000 1.090 19 H CA -1.601 54.454 56.048 0.010 0.000 1.431 19 H CB 1.372 31.138 29.762 0.007 0.000 1.447 19 H HN 0.405 nan 8.280 nan 0.000 0.582 20 P HA -0.116 nan 4.420 nan 0.000 0.226 20 P C 0.113 177.552 177.300 0.233 0.000 1.146 20 P CA 1.007 64.174 63.100 0.113 0.000 0.773 20 P CB 0.485 32.178 31.700 -0.012 0.000 0.772 21 D N -0.969 119.717 120.400 0.478 0.000 2.398 21 D HA 0.081 4.721 4.640 0.000 0.000 0.210 21 D C 0.310 176.619 176.300 0.016 0.000 1.094 21 D CA -0.083 53.998 54.000 0.134 0.000 0.839 21 D CB 0.618 41.404 40.800 -0.024 0.000 0.963 21 D HN 0.013 nan 8.370 nan 0.000 0.506 22 V N 2.321 122.265 119.914 0.051 0.000 2.521 22 V HA 0.122 4.242 4.120 0.000 0.000 0.286 22 V C 1.102 177.200 176.094 0.007 0.000 1.034 22 V CA 0.117 62.423 62.300 0.009 0.000 1.045 22 V CB 0.987 32.831 31.823 0.034 0.000 0.974 22 V HN 0.204 nan 8.190 nan 0.000 0.480 23 T N 1.327 115.881 114.554 -0.000 0.000 2.884 23 T HA 0.387 4.737 4.350 0.000 0.000 0.277 23 T C 0.890 175.598 174.700 0.014 0.000 0.976 23 T CA -0.656 61.444 62.100 0.001 0.000 0.956 23 T CB 1.317 70.183 68.868 -0.003 0.000 1.113 23 T HN 0.620 nan 8.240 nan 0.000 0.554 24 E N 0.078 120.283 120.200 0.009 0.000 2.152 24 E HA -0.000 4.350 4.350 0.000 0.000 0.192 24 E C 2.379 179.021 176.600 0.071 0.000 0.983 24 E CA 0.823 57.239 56.400 0.027 0.000 0.818 24 E CB -0.326 29.375 29.700 0.001 0.000 0.758 24 E HN 0.723 nan 8.360 nan 0.000 0.467 25 A N 1.813 124.662 122.820 0.048 0.000 1.845 25 A HA -0.218 4.102 4.320 0.000 0.000 0.215 25 A C 2.259 179.912 177.584 0.115 0.000 1.195 25 A CA 1.565 53.645 52.037 0.072 0.000 0.616 25 A CB -0.589 18.424 19.000 0.022 0.000 0.832 25 A HN 0.116 nan 8.150 nan 0.000 0.443 26 M N -0.596 119.041 119.600 0.061 0.000 2.106 26 M HA -0.184 4.296 4.480 0.000 0.000 0.259 26 M C 2.162 178.498 176.300 0.060 0.000 1.068 26 M CA 1.526 56.850 55.300 0.040 0.000 1.100 26 M CB -0.692 31.913 32.600 0.009 0.000 1.351 26 M HN 0.363 nan 8.290 nan 0.000 0.404 27 L N -1.359 119.931 121.223 0.111 0.000 2.093 27 L HA -0.216 4.124 4.340 0.000 0.000 0.208 27 L C 2.638 179.660 176.870 0.254 0.000 1.085 27 L CA 1.249 56.220 54.840 0.219 0.000 0.755 27 L CB -0.754 41.431 42.059 0.209 0.000 0.904 27 L HN 0.237 nan 8.230 nan 0.000 0.435 28 Y N 1.418 121.767 120.300 0.082 0.000 2.070 28 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 28 Y C 2.488 178.409 175.900 0.034 0.000 1.148 28 Y CA 1.974 60.102 58.100 0.047 0.000 1.125 28 Y CB -0.312 38.146 38.460 -0.003 0.000 0.975 28 Y HN 0.177 nan 8.280 nan 0.000 0.492 29 E N -0.071 120.129 120.200 0.001 0.000 2.114 29 E HA -0.311 4.039 4.350 0.000 0.000 0.199 29 E C 2.097 178.580 176.600 -0.195 0.000 1.008 29 E CA 1.620 57.962 56.400 -0.097 0.000 0.810 29 E CB -0.235 29.472 29.700 0.012 0.000 0.739 29 E HN 0.271 nan 8.360 nan 0.000 0.456 30 K N 0.688 120.963 120.400 -0.209 0.000 1.985 30 K HA -0.124 4.196 4.320 0.000 0.000 0.210 30 K C 1.665 177.959 176.600 -0.510 0.000 1.047 30 K CA 1.462 57.510 56.287 -0.400 0.000 0.932 30 K CB -0.316 31.840 32.500 -0.573 0.000 0.716 30 K HN 0.034 nan 8.250 nan 0.000 0.439 31 F N 0.368 120.261 119.950 -0.096 0.000 2.456 31 F HA 0.077 4.604 4.527 0.000 0.000 0.298 31 F C 2.555 178.331 175.800 -0.039 0.000 1.104 31 F CA 0.847 58.854 58.000 0.011 0.000 1.435 31 F CB -0.788 38.258 39.000 0.078 0.000 1.078 31 F HN 0.081 nan 8.300 nan 0.000 0.546 32 S N 0.972 116.538 115.700 -0.224 0.000 2.381 32 S HA -0.197 4.273 4.470 0.000 0.000 0.230 32 S C -0.378 174.152 174.600 -0.116 0.000 1.052 32 S CA 1.924 59.875 58.200 -0.415 0.000 1.068 32 S CB -1.195 61.478 63.200 -0.877 0.000 0.918 32 S HN 0.138 nan 8.310 nan 0.000 0.448 33 P HA 0.046 nan 4.420 nan 0.000 0.221 33 P C 1.226 178.538 177.300 0.019 0.000 1.145 33 P CA 1.286 64.362 63.100 -0.040 0.000 0.795 33 P CB -0.222 31.435 31.700 -0.073 0.000 0.775 34 A N -1.057 121.822 122.820 0.098 0.000 2.014 34 A HA 0.388 4.708 4.320 0.000 0.000 0.218 34 A C 1.231 178.878 177.584 0.106 0.000 1.163 34 A CA 1.478 53.556 52.037 0.069 0.000 0.652 34 A CB -0.748 18.258 19.000 0.010 0.000 0.808 34 A HN 0.343 nan 8.150 nan 0.000 0.449 35 G N -2.018 106.946 108.800 0.273 0.000 2.339 35 G HA2 0.383 4.343 3.960 0.000 0.000 0.302 35 G HA3 0.383 4.343 3.960 0.000 0.000 0.302 35 G C -3.464 171.611 174.900 0.291 0.000 1.425 35 G CA -0.429 44.816 45.100 0.243 0.000 0.899 35 G HN -0.004 nan 8.290 nan 0.000 0.619 36 P HA 0.235 nan 4.420 nan 0.000 0.262 36 P C -0.187 177.162 177.300 0.081 0.000 1.182 36 P CA 0.270 63.445 63.100 0.124 0.000 0.761 36 P CB 0.821 32.582 31.700 0.102 0.000 0.795 37 I N 3.825 124.383 120.570 -0.020 0.000 2.353 37 I HA 0.049 4.219 4.170 0.000 0.000 0.293 37 I C 1.701 177.782 176.117 -0.060 0.000 0.992 37 I CA -0.605 60.592 61.300 -0.172 0.000 1.268 37 I CB 1.644 39.546 38.000 -0.163 0.000 1.387 37 I HN 0.273 nan 8.210 nan 0.000 0.478 38 L N 5.667 126.842 121.223 -0.080 0.000 2.145 38 L HA 0.155 4.495 4.340 0.000 0.000 0.201 38 L C 0.566 177.412 176.870 -0.040 0.000 1.075 38 L CA 1.194 56.018 54.840 -0.027 0.000 0.773 38 L CB 0.060 42.119 42.059 0.000 0.000 0.936 38 L HN 0.785 nan 8.230 nan 0.000 0.451 39 S N -1.400 114.257 115.700 -0.071 0.000 2.580 39 S HA 0.507 4.977 4.470 0.000 0.000 0.281 39 S C -1.269 173.292 174.600 -0.066 0.000 1.129 39 S CA -0.951 57.218 58.200 -0.053 0.000 0.862 39 S CB 0.825 64.004 63.200 -0.034 0.000 1.090 39 S HN -0.068 nan 8.310 nan 0.000 0.451 40 I N 2.082 122.629 120.570 -0.039 0.000 2.466 40 I HA 0.595 4.765 4.170 0.000 0.000 0.289 40 I C 0.031 176.140 176.117 -0.013 0.000 1.026 40 I CA -0.410 60.870 61.300 -0.033 0.000 1.078 40 I CB 1.781 39.780 38.000 -0.002 0.000 1.249 40 I HN 0.916 nan 8.210 nan 0.000 0.429 41 R N 5.489 125.991 120.500 0.004 0.000 2.575 41 R HA 0.658 4.998 4.340 0.000 0.000 0.293 41 R C -2.029 174.246 176.300 -0.041 0.000 0.983 41 R CA -0.465 55.639 56.100 0.005 0.000 0.887 41 R CB 2.430 32.760 30.300 0.050 0.000 1.184 41 R HN 0.378 nan 8.270 nan 0.000 0.445 42 V N 4.941 124.807 119.914 -0.081 0.000 2.350 42 V HA 0.236 4.356 4.120 0.000 0.000 0.276 42 V C -0.015 175.961 176.094 -0.196 0.000 1.028 42 V CA -0.618 61.586 62.300 -0.159 0.000 0.860 42 V CB 1.213 32.973 31.823 -0.104 0.000 0.990 42 V HN 0.830 nan 8.190 nan 0.000 0.453 43 C N 7.314 126.382 119.300 -0.388 0.000 2.627 43 C HA 0.474 4.934 4.460 0.000 0.000 0.404 43 C C 0.843 175.693 174.990 -0.232 0.000 1.340 43 C CA -0.595 58.206 59.018 -0.362 0.000 1.758 43 C CB -1.098 26.196 27.740 -0.744 0.000 2.501 43 C HN 0.827 nan 8.230 nan 0.000 0.588 44 R N 1.139 121.579 120.500 -0.101 0.000 2.919 44 R HA 0.423 4.763 4.340 0.000 0.000 0.260 44 R C -1.015 175.281 176.300 -0.006 0.000 1.067 44 R CA -0.856 55.217 56.100 -0.046 0.000 1.003 44 R CB 1.122 31.402 30.300 -0.034 0.000 1.192 44 R HN 0.672 nan 8.270 nan 0.000 0.488 45 D N 1.029 121.434 120.400 0.009 0.000 2.343 45 D HA 0.019 4.659 4.640 0.000 0.000 0.255 45 D C 1.243 177.553 176.300 0.017 0.000 1.187 45 D CA -0.090 53.923 54.000 0.022 0.000 0.875 45 D CB 0.913 41.728 40.800 0.024 0.000 1.136 45 D HN 0.404 nan 8.370 nan 0.000 0.469 46 M N 4.399 124.012 119.600 0.022 0.000 3.036 46 M HA -0.308 4.173 4.480 0.000 0.000 0.265 46 M C 1.405 177.712 176.300 0.012 0.000 1.007 46 M CA 2.300 57.611 55.300 0.018 0.000 1.031 46 M CB -0.283 32.329 32.600 0.021 0.000 1.317 46 M HN 0.732 nan 8.290 nan 0.000 0.511 47 I N -3.655 116.922 120.570 0.012 0.000 3.300 47 I HA 0.113 4.283 4.170 0.000 0.000 0.279 47 I C 2.032 178.154 176.117 0.009 0.000 1.172 47 I CA 1.644 62.949 61.300 0.009 0.000 1.431 47 I CB -2.188 35.818 38.000 0.010 0.000 1.240 47 I HN 0.530 nan 8.210 nan 0.000 0.453 48 T N -0.820 113.741 114.554 0.011 0.000 3.035 48 T HA -0.004 4.346 4.350 0.000 0.000 0.268 48 T C 1.218 175.924 174.700 0.009 0.000 1.109 48 T CA 0.632 62.739 62.100 0.010 0.000 1.119 48 T CB -0.217 68.659 68.868 0.013 0.000 0.900 48 T HN 0.413 nan 8.240 nan 0.000 0.503 49 R N -0.239 120.266 120.500 0.007 0.000 3.977 49 R HA -0.145 4.195 4.340 0.000 0.000 0.428 49 R C 0.469 176.771 176.300 0.003 0.000 1.079 49 R CA 0.950 57.051 56.100 0.003 0.000 1.269 49 R CB -2.088 28.212 30.300 0.001 0.000 1.856 49 R HN 0.664 nan 8.270 nan 0.000 0.551 50 R N 2.045 122.550 120.500 0.009 0.000 2.583 50 R HA 0.079 4.419 4.340 0.000 0.000 0.274 50 R C 0.252 176.556 176.300 0.007 0.000 0.998 50 R CA 0.752 56.859 56.100 0.012 0.000 1.081 50 R CB 0.513 30.823 30.300 0.016 0.000 0.940 50 R HN 0.142 nan 8.270 nan 0.000 0.413 51 S N 2.868 118.571 115.700 0.006 0.000 2.573 51 S HA 0.047 4.517 4.470 0.000 0.000 0.277 51 S C 1.235 175.839 174.600 0.007 0.000 1.346 51 S CA -0.429 57.765 58.200 -0.010 0.000 1.034 51 S CB 0.513 63.712 63.200 -0.003 0.000 0.879 51 S HN 0.646 nan 8.310 nan 0.000 0.528 52 L N 3.214 124.433 121.223 -0.007 0.000 2.607 52 L HA 0.284 4.624 4.340 0.000 0.000 0.228 52 L C 1.772 178.746 176.870 0.173 0.000 1.123 52 L CA 0.411 55.307 54.840 0.093 0.000 0.890 52 L CB -0.528 41.622 42.059 0.151 0.000 1.103 52 L HN 1.058 nan 8.230 nan 0.000 0.468 53 G N 0.275 109.121 108.800 0.077 0.000 2.157 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 53 G C 0.010 174.989 174.900 0.132 0.000 0.979 53 G CA 0.381 45.543 45.100 0.103 0.000 0.650 53 G HN 0.490 nan 8.290 nan 0.000 0.529 54 Y N -2.579 117.652 120.300 -0.115 0.000 2.670 54 Y HA 0.838 5.388 4.550 0.000 0.000 0.334 54 Y C -0.291 175.439 175.900 -0.284 0.000 1.185 54 Y CA -1.003 56.932 58.100 -0.275 0.000 1.053 54 Y CB 0.794 39.058 38.460 -0.327 0.000 1.298 54 Y HN 1.149 nan 8.280 nan 0.000 0.459 55 A N 0.691 123.229 122.820 -0.471 0.000 2.594 55 A HA 0.754 5.074 4.320 0.000 0.000 0.291 55 A C -2.523 174.819 177.584 -0.403 0.000 1.105 55 A CA -0.908 50.864 52.037 -0.441 0.000 0.694 55 A CB 1.119 19.971 19.000 -0.247 0.000 1.291 55 A HN 0.702 nan 8.150 nan 0.000 0.410 56 Y N -0.216 120.017 120.300 -0.111 0.000 2.360 56 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 56 Y C -0.017 175.806 175.900 -0.129 0.000 1.039 56 Y CA -0.510 57.558 58.100 -0.054 0.000 1.109 56 Y CB 2.185 40.652 38.460 0.011 0.000 1.201 56 Y HN 0.337 nan 8.280 nan 0.000 0.458 57 V N 4.267 124.178 119.914 -0.004 0.000 2.398 57 V HA 0.323 4.443 4.120 0.000 0.000 0.282 57 V C -1.236 174.823 176.094 -0.057 0.000 1.014 57 V CA -1.151 61.049 62.300 -0.166 0.000 0.838 57 V CB 0.996 32.532 31.823 -0.478 0.000 1.018 57 V HN 0.774 nan 8.190 nan 0.000 0.432 58 N N 4.659 123.328 118.700 -0.052 0.000 2.421 58 N HA 0.704 5.444 4.740 0.000 0.000 0.285 58 N C -0.912 174.579 175.510 -0.033 0.000 1.027 58 N CA -0.436 52.643 53.050 0.049 0.000 0.918 58 N CB 1.483 39.999 38.487 0.047 0.000 1.152 58 N HN 0.389 nan 8.380 nan 0.000 0.485 59 F N 0.582 120.549 119.950 0.028 0.000 2.411 59 F HA 0.306 4.833 4.527 0.000 0.000 0.324 59 F C 1.896 177.723 175.800 0.046 0.000 1.086 59 F CA -0.509 57.511 58.000 0.034 0.000 1.028 59 F CB 1.091 40.110 39.000 0.032 0.000 1.284 59 F HN 0.464 nan 8.300 nan 0.000 0.501 60 Q N -0.410 119.534 119.800 0.239 0.000 2.083 60 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 60 Q C -0.140 175.952 176.000 0.154 0.000 0.969 60 Q CA 0.891 56.783 55.803 0.148 0.000 0.838 60 Q CB 0.106 28.912 28.738 0.114 0.000 0.900 60 Q HN 0.433 nan 8.270 nan 0.000 0.436 61 Q N 0.378 120.289 119.800 0.185 0.000 2.293 61 Q HA 0.163 4.503 4.340 0.000 0.000 0.261 61 Q C -1.847 174.234 176.000 0.136 0.000 0.960 61 Q CA -1.975 53.904 55.803 0.128 0.000 0.882 61 Q CB 1.429 30.222 28.738 0.092 0.000 1.275 61 Q HN 0.055 nan 8.270 nan 0.000 0.445 62 P HA -0.189 nan 4.420 nan 0.000 0.216 62 P C 0.819 178.204 177.300 0.142 0.000 1.150 62 P CA 1.446 64.647 63.100 0.169 0.000 0.837 62 P CB 0.302 32.072 31.700 0.116 0.000 0.786 63 A N 0.343 123.209 122.820 0.076 0.000 2.019 63 A HA -0.185 4.135 4.320 0.000 0.000 0.219 63 A C 1.967 179.525 177.584 -0.044 0.000 1.164 63 A CA 1.913 53.972 52.037 0.037 0.000 0.644 63 A CB -1.062 17.954 19.000 0.027 0.000 0.805 63 A HN 0.106 nan 8.150 nan 0.000 0.449 64 D N -0.062 120.283 120.400 -0.091 0.000 2.162 64 D HA 0.052 4.692 4.640 0.000 0.000 0.203 64 D C 2.229 178.135 176.300 -0.656 0.000 0.967 64 D CA 1.296 55.135 54.000 -0.268 0.000 0.840 64 D CB -0.439 40.277 40.800 -0.141 0.000 0.972 64 D HN 0.409 nan 8.370 nan 0.000 0.482 65 A N 1.037 123.501 122.820 -0.594 0.000 1.972 65 A HA -0.212 4.108 4.320 0.000 0.000 0.219 65 A C 2.086 179.370 177.584 -0.499 0.000 1.169 65 A CA 1.673 53.294 52.037 -0.694 0.000 0.635 65 A CB -0.519 18.426 19.000 -0.090 0.000 0.810 65 A HN 0.254 nan 8.150 nan 0.000 0.446 66 E N -0.335 119.738 120.200 -0.212 0.000 2.107 66 E HA -0.196 4.154 4.350 0.000 0.000 0.191 66 E C 2.214 178.706 176.600 -0.180 0.000 0.982 66 E CA 1.067 57.401 56.400 -0.109 0.000 0.809 66 E CB -0.121 29.662 29.700 0.138 0.000 0.756 66 E HN 0.627 nan 8.360 nan 0.000 0.459 67 R N 0.016 120.396 120.500 -0.201 0.000 2.115 67 R HA -0.034 4.306 4.340 0.000 0.000 0.226 67 R C 2.092 178.268 176.300 -0.207 0.000 1.100 67 R CA 1.133 57.131 56.100 -0.170 0.000 0.980 67 R CB -0.192 30.022 30.300 -0.144 0.000 0.875 67 R HN 0.174 nan 8.270 nan 0.000 0.445 68 A N 1.281 123.917 122.820 -0.306 0.000 1.930 68 A HA -0.109 4.211 4.320 0.000 0.000 0.217 68 A C 2.134 179.612 177.584 -0.176 0.000 1.175 68 A CA 0.963 52.885 52.037 -0.192 0.000 0.627 68 A CB -0.541 18.351 19.000 -0.180 0.000 0.815 68 A HN 0.426 nan 8.150 nan 0.000 0.443 69 L N -0.691 120.348 121.223 -0.306 0.000 2.093 69 L HA -0.140 4.200 4.340 0.000 0.000 0.208 69 L C 1.407 178.099 176.870 -0.297 0.000 1.085 69 L CA 2.068 56.691 54.840 -0.361 0.000 0.755 69 L CB -0.151 41.579 42.059 -0.549 0.000 0.904 69 L HN 0.437 nan 8.230 nan 0.000 0.435 70 D N -1.930 118.339 120.400 -0.218 0.000 2.395 70 D HA 0.015 4.655 4.640 0.000 0.000 0.226 70 D C 0.875 177.096 176.300 -0.132 0.000 1.146 70 D CA 0.302 54.204 54.000 -0.162 0.000 0.830 70 D CB 0.455 41.202 40.800 -0.090 0.000 0.958 70 D HN 0.110 nan 8.370 nan 0.000 0.501 71 T N -1.128 113.338 114.554 -0.147 0.000 3.545 71 T HA 0.124 4.474 4.350 0.000 0.000 0.274 71 T C 1.137 175.764 174.700 -0.121 0.000 0.989 71 T CA -0.077 61.955 62.100 -0.113 0.000 1.129 71 T CB 0.203 69.009 68.868 -0.104 0.000 1.165 71 T HN 0.044 nan 8.240 nan 0.000 0.436 72 M N 1.773 121.291 119.600 -0.137 0.000 2.549 72 M HA 0.380 4.860 4.480 0.000 0.000 0.273 72 M C 0.075 176.281 176.300 -0.156 0.000 1.213 72 M CA -0.278 54.929 55.300 -0.155 0.000 0.976 72 M CB -0.137 32.323 32.600 -0.234 0.000 1.457 72 M HN -0.018 nan 8.290 nan 0.000 0.485 73 N N 0.683 119.242 118.700 -0.235 0.000 2.529 73 N HA 0.233 4.973 4.740 0.000 0.000 0.278 73 N C 0.370 175.677 175.510 -0.338 0.000 1.146 73 N CA 0.357 53.135 53.050 -0.454 0.000 0.980 73 N CB 0.339 38.346 38.487 -0.799 0.000 1.124 73 N HN 0.390 nan 8.380 nan 0.000 0.458 74 F N -1.947 117.970 119.950 -0.055 0.000 2.552 74 F HA -0.397 4.130 4.527 0.000 0.000 0.588 74 F C 0.352 176.129 175.800 -0.038 0.000 0.507 74 F CA 0.960 58.936 58.000 -0.041 0.000 1.012 74 F CB -1.472 37.499 39.000 -0.048 0.000 1.788 74 F HN 0.462 nan 8.300 nan 0.000 0.260 75 D N 2.590 123.049 120.400 0.099 0.000 2.414 75 D HA 0.405 5.045 4.640 0.000 0.000 0.242 75 D C 0.258 176.565 176.300 0.013 0.000 1.129 75 D CA -0.223 53.799 54.000 0.037 0.000 0.885 75 D CB 0.795 41.584 40.800 -0.019 0.000 1.198 75 D HN 0.074 nan 8.370 nan 0.000 0.437 76 V N 1.896 121.817 119.914 0.012 0.000 2.928 76 V HA 0.034 4.154 4.120 0.000 0.000 0.307 76 V C 0.741 176.825 176.094 -0.017 0.000 1.105 76 V CA 0.275 62.579 62.300 0.007 0.000 1.223 76 V CB -0.264 31.561 31.823 0.005 0.000 0.930 76 V HN 0.535 nan 8.190 nan 0.000 0.499 77 I N 3.603 124.172 120.570 -0.003 0.000 2.590 77 I HA 0.294 4.464 4.170 0.000 0.000 0.283 77 I C 0.047 176.160 176.117 -0.005 0.000 1.154 77 I CA -0.680 60.609 61.300 -0.017 0.000 1.067 77 I CB 1.525 39.519 38.000 -0.011 0.000 1.243 77 I HN 0.712 nan 8.210 nan 0.000 0.451 78 K N 4.008 124.387 120.400 -0.035 0.000 3.161 78 K HA -0.197 4.123 4.320 0.000 0.000 0.270 78 K C 0.838 177.445 176.600 0.011 0.000 1.115 78 K CA 0.691 56.939 56.287 -0.064 0.000 0.789 78 K CB -1.296 31.090 32.500 -0.190 0.000 1.256 78 K HN 1.235 nan 8.250 nan 0.000 0.492 79 G N -0.476 108.335 108.800 0.018 0.000 2.184 79 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 79 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 79 G C -0.146 174.787 174.900 0.056 0.000 0.975 79 G CA 0.999 46.122 45.100 0.039 0.000 0.642 79 G HN 0.239 nan 8.290 nan 0.000 0.536 80 K N 0.724 121.163 120.400 0.065 0.000 2.324 80 K HA 0.658 4.978 4.320 0.000 0.000 0.253 80 K C -2.646 173.990 176.600 0.060 0.000 0.932 80 K CA -2.240 54.089 56.287 0.069 0.000 0.799 80 K CB 2.270 34.829 32.500 0.097 0.000 1.154 80 K HN -0.010 nan 8.250 nan 0.000 0.425 81 P HA 0.124 nan 4.420 nan 0.000 0.278 81 P C -0.894 176.470 177.300 0.106 0.000 1.238 81 P CA -0.764 62.394 63.100 0.097 0.000 0.794 81 P CB 0.811 32.582 31.700 0.118 0.000 0.955 82 V N 0.767 120.738 119.914 0.096 0.000 2.547 82 V HA 0.579 4.699 4.120 0.000 0.000 0.299 82 V C -0.032 176.089 176.094 0.045 0.000 1.040 82 V CA -0.895 61.440 62.300 0.058 0.000 0.913 82 V CB 1.721 33.571 31.823 0.044 0.000 0.992 82 V HN 0.367 nan 8.190 nan 0.000 0.449 83 R N 3.716 124.236 120.500 0.033 0.000 2.246 83 R HA 0.641 4.981 4.340 0.000 0.000 0.332 83 R C -1.053 175.215 176.300 -0.054 0.000 0.974 83 R CA -0.565 55.551 56.100 0.026 0.000 0.837 83 R CB 0.967 31.371 30.300 0.172 0.000 1.145 83 R HN 0.879 nan 8.270 nan 0.000 0.467 84 I N 5.365 125.814 120.570 -0.202 0.000 2.385 84 I HA 0.367 4.537 4.170 0.000 0.000 0.294 84 I C 0.128 176.181 176.117 -0.106 0.000 0.988 84 I CA -0.415 60.785 61.300 -0.167 0.000 1.265 84 I CB 1.684 39.536 38.000 -0.248 0.000 1.388 84 I HN 0.482 nan 8.210 nan 0.000 0.480 85 M N 3.930 123.549 119.600 0.031 0.000 2.531 85 M HA 0.310 4.790 4.480 0.000 0.000 0.286 85 M C -1.388 174.939 176.300 0.044 0.000 1.232 85 M CA -0.572 54.749 55.300 0.035 0.000 0.877 85 M CB 2.531 35.190 32.600 0.099 0.000 1.726 85 M HN 0.415 nan 8.290 nan 0.000 0.463 86 W N 0.945 122.270 121.300 0.041 0.000 2.170 86 W HA 0.169 4.829 4.660 0.000 0.000 0.342 86 W C 0.969 177.533 176.519 0.074 0.000 1.294 86 W CA 0.467 57.841 57.345 0.049 0.000 1.246 86 W CB 0.442 29.914 29.460 0.021 0.000 1.156 86 W HN 0.478 nan 8.180 nan 0.000 0.572 87 S N 1.906 117.859 115.700 0.423 0.000 2.562 87 S HA 0.090 4.560 4.470 0.000 0.000 0.281 87 S C -0.398 174.323 174.600 0.201 0.000 1.333 87 S CA -0.006 58.396 58.200 0.336 0.000 1.052 87 S CB 0.647 64.077 63.200 0.383 0.000 0.884 87 S HN 0.383 nan 8.310 nan 0.000 0.506 88 Q N 3.077 122.947 119.800 0.116 0.000 3.088 88 Q HA 0.272 4.612 4.340 0.000 0.000 0.205 88 Q C -0.138 175.859 176.000 -0.004 0.000 0.782 88 Q CA -0.151 55.672 55.803 0.033 0.000 0.897 88 Q CB 0.151 28.881 28.738 -0.014 0.000 1.495 88 Q HN 0.770 nan 8.270 nan 0.000 0.459 89 R N 0.702 121.228 120.500 0.044 0.000 2.280 89 R HA 0.068 4.408 4.340 0.000 0.000 0.207 89 R C -0.102 176.194 176.300 -0.008 0.000 1.043 89 R CA 0.551 56.674 56.100 0.039 0.000 1.006 89 R CB 0.345 30.697 30.300 0.087 0.000 0.885 89 R HN 0.368 nan 8.270 nan 0.000 0.467 90 D N 1.671 122.060 120.400 -0.019 0.000 2.339 90 D HA 0.053 4.693 4.640 0.000 0.000 0.241 90 D C -1.494 174.775 176.300 -0.052 0.000 1.183 90 D CA -2.467 51.518 54.000 -0.026 0.000 0.859 90 D CB 1.347 42.135 40.800 -0.019 0.000 1.067 90 D HN -0.029 nan 8.370 nan 0.000 0.484 91 P HA -0.065 nan 4.420 nan 0.000 0.245 91 P C 1.079 178.349 177.300 -0.050 0.000 1.212 91 P CA 0.203 63.259 63.100 -0.075 0.000 0.774 91 P CB 0.186 31.844 31.700 -0.070 0.000 0.999 92 S N 1.050 116.731 115.700 -0.031 0.000 2.369 92 S HA -0.234 4.236 4.470 0.000 0.000 0.225 92 S C 2.028 176.626 174.600 -0.003 0.000 1.043 92 S CA 1.103 59.296 58.200 -0.012 0.000 1.074 92 S CB -1.762 61.435 63.200 -0.005 0.000 0.962 92 S HN 0.118 nan 8.310 nan 0.000 0.433 93 L N 1.261 122.473 121.223 -0.017 0.000 2.042 93 L HA -0.126 4.214 4.340 0.000 0.000 0.210 93 L C 3.164 180.050 176.870 0.027 0.000 1.076 93 L CA 1.622 56.463 54.840 0.001 0.000 0.749 93 L CB -0.329 41.691 42.059 -0.065 0.000 0.893 93 L HN 0.388 nan 8.230 nan 0.000 0.432 94 R N -0.415 120.050 120.500 -0.058 0.000 2.096 94 R HA -0.223 4.117 4.340 0.000 0.000 0.235 94 R C 2.268 178.574 176.300 0.009 0.000 1.127 94 R CA 1.479 57.551 56.100 -0.047 0.000 0.968 94 R CB -0.244 29.975 30.300 -0.135 0.000 0.861 94 R HN 0.325 nan 8.270 nan 0.000 0.440 95 K N 0.947 121.350 120.400 0.005 0.000 2.062 95 K HA -0.068 4.252 4.320 0.000 0.000 0.205 95 K C 1.728 178.367 176.600 0.066 0.000 1.051 95 K CA 1.482 57.785 56.287 0.027 0.000 0.941 95 K CB 0.026 32.534 32.500 0.014 0.000 0.719 95 K HN 0.114 nan 8.250 nan 0.000 0.440 96 S N 0.226 115.968 115.700 0.069 0.000 2.803 96 S HA 0.032 4.502 4.470 0.000 0.000 0.226 96 S C 1.072 175.741 174.600 0.116 0.000 0.962 96 S CA 0.303 58.552 58.200 0.083 0.000 0.968 96 S CB -0.705 62.539 63.200 0.073 0.000 0.786 96 S HN 0.432 nan 8.310 nan 0.000 0.527 97 G N 1.680 110.561 108.800 0.135 0.000 2.228 97 G HA2 -0.278 3.682 3.960 0.000 0.000 0.291 97 G HA3 -0.278 3.682 3.960 0.000 0.000 0.291 97 G C 0.949 175.863 174.900 0.022 0.000 0.727 97 G CA 0.756 45.907 45.100 0.085 0.000 0.835 97 G HN 1.171 nan 8.290 nan 0.000 0.470 98 V N -1.816 118.153 119.914 0.091 0.000 2.221 98 V HA 0.113 4.233 4.120 0.000 0.000 0.240 98 V C 2.436 178.544 176.094 0.024 0.000 1.041 98 V CA 2.078 64.419 62.300 0.068 0.000 0.991 98 V CB -1.081 30.800 31.823 0.097 0.000 0.634 98 V HN 0.548 nan 8.190 nan 0.000 0.450 99 G N 1.492 110.338 108.800 0.076 0.000 3.332 99 G HA2 0.084 4.044 3.960 0.000 0.000 0.242 99 G HA3 0.084 4.044 3.960 0.000 0.000 0.242 99 G C 0.215 175.110 174.900 -0.009 0.000 1.276 99 G CA 0.066 45.227 45.100 0.103 0.000 0.988 99 G HN 0.580 nan 8.290 nan 0.000 0.517 100 N N 0.964 119.442 118.700 -0.370 0.000 2.426 100 N HA 0.420 5.160 4.740 0.000 0.000 0.275 100 N C 0.078 175.582 175.510 -0.010 0.000 1.019 100 N CA -0.740 52.028 53.050 -0.470 0.000 0.941 100 N CB 0.862 38.767 38.487 -0.970 0.000 1.123 100 N HN 0.291 nan 8.380 nan 0.000 0.486 101 I N -0.750 119.880 120.570 0.099 0.000 3.023 101 I HA 0.668 4.838 4.170 0.000 0.000 0.312 101 I C -1.071 175.221 176.117 0.291 0.000 1.056 101 I CA -1.035 60.368 61.300 0.173 0.000 1.033 101 I CB 1.672 39.724 38.000 0.087 0.000 1.233 101 I HN 0.320 nan 8.210 nan 0.000 0.462 102 F N 4.549 124.558 119.950 0.098 0.000 2.492 102 F HA 0.728 5.255 4.527 0.000 0.000 0.327 102 F C -0.958 174.782 175.800 -0.101 0.000 1.079 102 F CA -0.869 57.189 58.000 0.097 0.000 0.967 102 F CB 1.555 40.672 39.000 0.194 0.000 1.169 102 F HN 0.242 nan 8.300 nan 0.000 0.472 103 I N 4.513 124.553 120.570 -0.884 0.000 2.533 103 I HA 0.460 4.630 4.170 0.000 0.000 0.290 103 I C -0.919 174.771 176.117 -0.712 0.000 1.056 103 I CA -0.913 60.046 61.300 -0.569 0.000 1.057 103 I CB 1.580 39.359 38.000 -0.369 0.000 1.240 103 I HN 0.578 nan 8.210 nan 0.000 0.423 104 K N 3.609 123.892 120.400 -0.195 0.000 2.318 104 K HA 0.360 4.680 4.320 0.000 0.000 0.249 104 K C 0.040 176.686 176.600 0.077 0.000 0.942 104 K CA -0.708 55.593 56.287 0.023 0.000 0.808 104 K CB 1.768 34.514 32.500 0.410 0.000 1.189 104 K HN 0.736 nan 8.250 nan 0.000 0.428 105 N N 2.370 121.115 118.700 0.075 0.000 2.726 105 N HA -0.179 4.561 4.740 0.000 0.000 0.253 105 N C -1.267 174.263 175.510 0.032 0.000 1.059 105 N CA 0.119 53.207 53.050 0.063 0.000 0.701 105 N CB -0.558 37.979 38.487 0.083 0.000 0.899 105 N HN 0.462 nan 8.380 nan 0.000 0.548 106 L N 1.472 122.695 121.223 0.000 0.000 2.290 106 L HA 0.103 4.443 4.340 0.000 0.000 0.284 106 L C 1.892 178.757 176.870 -0.008 0.000 1.078 106 L CA -0.420 54.411 54.840 -0.015 0.000 0.815 106 L CB 0.982 43.003 42.059 -0.064 0.000 1.162 106 L HN 0.297 nan 8.230 nan 0.000 0.435 107 D N 3.279 123.679 120.400 0.001 0.000 2.973 107 D HA -0.363 4.278 4.640 0.000 0.000 0.203 107 D C 1.540 177.837 176.300 -0.005 0.000 1.096 107 D CA 2.834 56.835 54.000 0.001 0.000 0.876 107 D CB 0.347 41.148 40.800 0.001 0.000 0.979 107 D HN 0.785 nan 8.370 nan 0.000 0.495 108 K N -2.781 117.609 120.400 -0.016 0.000 3.026 108 K HA -0.166 4.154 4.320 0.000 0.000 0.359 108 K C 1.140 177.727 176.600 -0.022 0.000 0.612 108 K CA 1.144 57.419 56.287 -0.019 0.000 1.516 108 K CB -1.707 30.788 32.500 -0.009 0.000 0.973 108 K HN 0.175 nan 8.250 nan 0.000 0.584 109 S N 1.227 116.918 115.700 -0.016 0.000 2.650 109 S HA 0.302 4.772 4.470 0.000 0.000 0.219 109 S C 0.658 175.245 174.600 -0.022 0.000 0.960 109 S CA -0.369 57.822 58.200 -0.016 0.000 0.925 109 S CB -0.379 62.816 63.200 -0.009 0.000 0.775 109 S HN 0.319 nan 8.310 nan 0.000 0.525 110 I N 3.526 124.078 120.570 -0.030 0.000 2.321 110 I HA 0.385 4.555 4.170 0.000 0.000 0.291 110 I C -0.573 175.503 176.117 -0.068 0.000 0.998 110 I CA -0.744 60.532 61.300 -0.039 0.000 1.227 110 I CB 1.082 39.065 38.000 -0.029 0.000 1.368 110 I HN 0.274 nan 8.210 nan 0.000 0.466 111 D N 4.786 125.136 120.400 -0.083 0.000 2.497 111 D HA 0.226 4.866 4.640 0.000 0.000 0.243 111 D C 0.409 176.581 176.300 -0.214 0.000 1.039 111 D CA -0.774 53.150 54.000 -0.127 0.000 1.052 111 D CB 0.519 41.261 40.800 -0.097 0.000 1.344 111 D HN 0.235 nan 8.370 nan 0.000 0.553 112 N N 0.262 118.747 118.700 -0.359 0.000 2.094 112 N HA -0.178 4.562 4.740 0.000 0.000 0.191 112 N C 1.349 176.361 175.510 -0.830 0.000 1.023 112 N CA 1.234 53.832 53.050 -0.754 0.000 0.857 112 N CB -0.058 37.691 38.487 -1.230 0.000 1.013 112 N HN 0.487 nan 8.380 nan 0.000 0.426 113 K N 1.010 121.100 120.400 -0.516 0.000 2.026 113 K HA -0.044 4.277 4.320 0.000 0.000 0.208 113 K C 2.259 178.845 176.600 -0.025 0.000 1.048 113 K CA 1.236 57.434 56.287 -0.147 0.000 0.929 113 K CB -0.178 32.328 32.500 0.010 0.000 0.713 113 K HN 0.132 nan 8.250 nan 0.000 0.439 114 A N 1.874 124.662 122.820 -0.054 0.000 1.841 114 A HA -0.196 4.124 4.320 0.000 0.000 0.216 114 A C 2.194 179.804 177.584 0.043 0.000 1.199 114 A CA 1.409 53.447 52.037 0.002 0.000 0.621 114 A CB -0.852 18.138 19.000 -0.017 0.000 0.835 114 A HN 0.240 nan 8.150 nan 0.000 0.445 115 L N -1.525 119.702 121.223 0.007 0.000 2.021 115 L HA -0.237 4.103 4.340 0.000 0.000 0.215 115 L C 2.378 179.351 176.870 0.171 0.000 1.074 115 L CA 2.704 57.601 54.840 0.095 0.000 0.760 115 L CB -0.895 41.134 42.059 -0.050 0.000 0.889 115 L HN 0.561 nan 8.230 nan 0.000 0.433 116 Y N -0.013 120.267 120.300 -0.033 0.000 2.181 116 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 116 Y C 2.279 178.255 175.900 0.126 0.000 1.146 116 Y CA 2.061 60.202 58.100 0.068 0.000 1.164 116 Y CB -0.210 38.331 38.460 0.136 0.000 0.982 116 Y HN 0.333 nan 8.280 nan 0.000 0.515 117 D N -0.884 119.660 120.400 0.241 0.000 2.097 117 D HA -0.188 4.452 4.640 0.000 0.000 0.197 117 D C 2.206 178.521 176.300 0.024 0.000 0.984 117 D CA 1.941 56.031 54.000 0.150 0.000 0.826 117 D CB -0.642 40.242 40.800 0.139 0.000 0.973 117 D HN 0.428 nan 8.370 nan 0.000 0.460 118 T N -0.570 114.005 114.554 0.036 0.000 2.708 118 T HA -0.163 4.187 4.350 0.000 0.000 0.266 118 T C 1.854 176.477 174.700 -0.128 0.000 1.037 118 T CA 1.052 63.110 62.100 -0.069 0.000 1.146 118 T CB -0.378 68.439 68.868 -0.084 0.000 0.865 118 T HN -0.011 nan 8.240 nan 0.000 0.435 119 F N 1.899 121.868 119.950 0.033 0.000 2.512 119 F HA 0.158 4.685 4.527 0.000 0.000 0.296 119 F C 2.820 178.669 175.800 0.082 0.000 1.110 119 F CA 0.829 58.946 58.000 0.195 0.000 1.446 119 F CB -0.399 38.705 39.000 0.173 0.000 1.092 119 F HN 0.282 nan 8.300 nan 0.000 0.554 120 S N 0.140 115.782 115.700 -0.097 0.000 2.528 120 S HA -0.168 4.302 4.470 0.000 0.000 0.244 120 S C 1.996 176.572 174.600 -0.038 0.000 0.982 120 S CA 0.762 58.816 58.200 -0.244 0.000 0.953 120 S CB -0.704 62.211 63.200 -0.474 0.000 0.754 120 S HN 0.274 nan 8.310 nan 0.000 0.529 121 A N 0.398 123.158 122.820 -0.100 0.000 2.072 121 A HA 0.358 4.678 4.320 0.000 0.000 0.216 121 A C 1.558 178.955 177.584 -0.312 0.000 1.156 121 A CA 0.432 52.306 52.037 -0.272 0.000 0.701 121 A CB -0.625 18.075 19.000 -0.500 0.000 0.816 121 A HN 0.592 nan 8.150 nan 0.000 0.458 122 F N -0.711 119.347 119.950 0.179 0.000 2.619 122 F HA 0.394 4.921 4.527 0.000 0.000 0.293 122 F C 1.456 177.326 175.800 0.116 0.000 1.119 122 F CA 0.680 58.728 58.000 0.080 0.000 1.445 122 F CB 0.283 39.231 39.000 -0.086 0.000 1.119 122 F HN 0.355 nan 8.300 nan 0.000 0.573 123 G N -0.622 108.497 108.800 0.532 0.000 2.428 123 G HA2 0.258 4.218 3.960 0.000 0.000 0.304 123 G HA3 0.258 4.218 3.960 0.000 0.000 0.304 123 G C -1.866 173.274 174.900 0.400 0.000 1.303 123 G CA -1.127 44.245 45.100 0.453 0.000 0.825 123 G HN -0.089 nan 8.290 nan 0.000 0.484 124 N N 0.285 119.169 118.700 0.306 0.000 2.414 124 N HA 0.468 5.208 4.740 0.000 0.000 0.256 124 N C 0.091 175.695 175.510 0.158 0.000 1.029 124 N CA -0.385 52.785 53.050 0.200 0.000 0.948 124 N CB 1.902 40.496 38.487 0.179 0.000 1.102 124 N HN 0.731 nan 8.380 nan 0.000 0.496 125 I N 0.773 121.347 120.570 0.006 0.000 2.428 125 I HA 0.167 4.337 4.170 0.000 0.000 0.289 125 I C 0.016 176.180 176.117 0.078 0.000 1.019 125 I CA -0.423 60.804 61.300 -0.122 0.000 1.351 125 I CB 0.697 38.468 38.000 -0.382 0.000 1.412 125 I HN 0.315 nan 8.210 nan 0.000 0.513 126 L N 4.808 126.064 121.223 0.055 0.000 2.270 126 L HA 0.277 4.618 4.340 0.000 0.000 0.210 126 L C 0.835 177.730 176.870 0.043 0.000 1.104 126 L CA 0.973 55.840 54.840 0.046 0.000 0.804 126 L CB -0.741 41.278 42.059 -0.066 0.000 0.937 126 L HN 0.864 nan 8.230 nan 0.000 0.450 127 S N -1.401 114.339 115.700 0.066 0.000 2.604 127 S HA 0.471 4.941 4.470 0.000 0.000 0.296 127 S C -1.332 173.348 174.600 0.132 0.000 1.097 127 S CA -0.954 57.309 58.200 0.106 0.000 0.883 127 S CB 0.349 63.568 63.200 0.031 0.000 1.081 127 S HN 0.179 nan 8.310 nan 0.000 0.448 128 C N 3.588 123.019 119.300 0.217 0.000 2.642 128 C HA 0.875 5.336 4.460 0.000 0.000 0.344 128 C C -0.808 174.285 174.990 0.172 0.000 1.110 128 C CA -0.832 58.276 59.018 0.150 0.000 1.298 128 C CB 0.426 28.208 27.740 0.069 0.000 1.827 128 C HN 1.065 nan 8.230 nan 0.000 0.467 129 K N 2.186 122.671 120.400 0.141 0.000 2.295 129 K HA 0.852 5.172 4.320 0.000 0.000 0.239 129 K C -1.572 175.006 176.600 -0.037 0.000 0.991 129 K CA -0.645 55.705 56.287 0.105 0.000 0.845 129 K CB 2.302 34.921 32.500 0.199 0.000 1.197 129 K HN 0.653 nan 8.250 nan 0.000 0.441 130 V N 3.428 123.278 119.914 -0.107 0.000 2.385 130 V HA 0.113 4.233 4.120 0.000 0.000 0.277 130 V C -0.297 175.670 176.094 -0.212 0.000 1.012 130 V CA -0.905 61.264 62.300 -0.219 0.000 0.832 130 V CB 1.231 32.935 31.823 -0.198 0.000 1.028 130 V HN 0.642 nan 8.190 nan 0.000 0.436 131 V N 5.996 125.715 119.914 -0.325 0.000 2.752 131 V HA 0.128 4.248 4.120 0.000 0.000 0.306 131 V C 0.134 176.084 176.094 -0.240 0.000 1.099 131 V CA 0.970 63.099 62.300 -0.284 0.000 1.240 131 V CB 0.343 31.842 31.823 -0.540 0.000 0.887 131 V HN 0.985 nan 8.190 nan 0.000 0.499 132 C N 5.830 125.062 119.300 -0.113 0.000 3.213 132 C HA 0.852 5.312 4.460 0.000 0.000 0.319 132 C C -0.485 174.490 174.990 -0.026 0.000 1.386 132 C CA -0.093 58.882 59.018 -0.071 0.000 1.494 132 C CB 1.931 29.642 27.740 -0.047 0.000 1.905 132 C HN 1.161 nan 8.230 nan 0.000 0.456 133 D N -0.999 119.396 120.400 -0.009 0.000 2.779 133 D HA 0.388 5.028 4.640 0.000 0.000 0.331 133 D C 0.660 176.967 176.300 0.011 0.000 1.331 133 D CA 0.343 54.348 54.000 0.009 0.000 0.866 133 D CB 0.232 41.045 40.800 0.023 0.000 1.409 133 D HN 0.612 nan 8.370 nan 0.000 0.486 134 E N -0.370 119.840 120.200 0.016 0.000 2.654 134 E HA -0.322 4.028 4.350 0.000 0.000 0.247 134 E C 1.111 177.720 176.600 0.014 0.000 0.985 134 E CA 3.519 59.929 56.400 0.017 0.000 1.260 134 E CB -2.095 27.616 29.700 0.019 0.000 1.214 134 E HN 1.346 nan 8.360 nan 0.000 0.499 135 N N -0.073 118.635 118.700 0.013 0.000 2.711 135 N HA 0.547 5.287 4.740 0.000 0.000 0.263 135 N C 0.009 175.523 175.510 0.006 0.000 1.667 135 N CA 0.779 53.835 53.050 0.009 0.000 0.785 135 N CB 0.940 39.434 38.487 0.010 0.000 1.231 135 N HN 1.264 nan 8.380 nan 0.000 0.503 136 G N -1.054 107.747 108.800 0.001 0.000 2.733 136 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 136 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 136 G C 0.401 175.288 174.900 -0.023 0.000 1.452 136 G CA 0.419 45.516 45.100 -0.004 0.000 0.940 136 G HN 0.554 nan 8.290 nan 0.000 0.547 137 S N 0.789 116.470 115.700 -0.032 0.000 2.603 137 S HA 0.046 4.516 4.470 0.000 0.000 0.229 137 S C 1.989 176.534 174.600 -0.092 0.000 0.972 137 S CA 1.300 59.462 58.200 -0.062 0.000 0.935 137 S CB -0.532 62.635 63.200 -0.055 0.000 0.769 137 S HN 0.646 nan 8.310 nan 0.000 0.536 138 K N -1.019 119.349 120.400 -0.053 0.000 3.528 138 K HA -0.269 4.051 4.320 0.000 0.000 0.287 138 K C 1.241 177.857 176.600 0.027 0.000 0.947 138 K CA 1.847 58.114 56.287 -0.032 0.000 1.184 138 K CB -1.865 30.538 32.500 -0.161 0.000 1.474 138 K HN 0.875 nan 8.250 nan 0.000 0.435 139 G N -0.579 108.200 108.800 -0.036 0.000 2.399 139 G HA2 -0.358 3.602 3.960 0.000 0.000 0.216 139 G HA3 -0.358 3.602 3.960 0.000 0.000 0.216 139 G C 0.181 175.075 174.900 -0.009 0.000 1.096 139 G CA 0.884 45.996 45.100 0.020 0.000 0.650 139 G HN 0.577 nan 8.290 nan 0.000 0.512 140 Y N 0.259 120.451 120.300 -0.181 0.000 2.596 140 Y HA 0.826 5.376 4.550 0.000 0.000 0.326 140 Y C 0.585 176.168 175.900 -0.527 0.000 1.167 140 Y CA -1.007 56.843 58.100 -0.416 0.000 1.246 140 Y CB 1.313 39.508 38.460 -0.442 0.000 1.347 140 Y HN 1.181 nan 8.280 nan 0.000 0.515 141 G N -0.242 108.071 108.800 -0.811 0.000 2.451 141 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 141 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 141 G C -2.332 171.957 174.900 -1.019 0.000 1.427 141 G CA -1.192 43.353 45.100 -0.925 0.000 0.792 141 G HN 0.601 nan 8.290 nan 0.000 0.498 142 F N -0.866 119.010 119.950 -0.123 0.000 2.603 142 F HA 0.823 5.350 4.527 0.000 0.000 0.317 142 F C 0.021 175.713 175.800 -0.180 0.000 1.066 142 F CA -1.378 56.562 58.000 -0.101 0.000 0.941 142 F CB 2.420 41.412 39.000 -0.013 0.000 1.291 142 F HN 0.598 nan 8.300 nan 0.000 0.472 143 V N 0.076 119.982 119.914 -0.013 0.000 2.610 143 V HA 0.468 4.588 4.120 0.000 0.000 0.298 143 V C -1.933 174.115 176.094 -0.077 0.000 1.067 143 V CA -0.315 61.895 62.300 -0.150 0.000 0.894 143 V CB 1.351 32.901 31.823 -0.455 0.000 1.015 143 V HN 0.955 nan 8.190 nan 0.000 0.432 144 H N 5.849 124.850 119.070 -0.115 0.000 2.640 144 H HA 0.601 5.157 4.556 0.000 0.000 0.297 144 H C -0.741 174.551 175.328 -0.061 0.000 1.073 144 H CA -0.474 55.556 56.048 -0.031 0.000 1.305 144 H CB 0.836 30.571 29.762 -0.044 0.000 1.404 144 H HN 0.696 nan 8.280 nan 0.000 0.459 145 F N 2.094 122.186 119.950 0.237 0.000 2.371 145 F HA 0.055 4.582 4.527 0.000 0.000 0.329 145 F C 1.824 177.752 175.800 0.214 0.000 1.107 145 F CA -0.164 57.951 58.000 0.191 0.000 1.137 145 F CB 1.084 40.164 39.000 0.134 0.000 1.214 145 F HN 0.649 nan 8.300 nan 0.000 0.536 146 E N 0.012 120.417 120.200 0.342 0.000 2.268 146 E HA -0.073 4.277 4.350 0.000 0.000 0.195 146 E C -0.192 176.523 176.600 0.192 0.000 0.995 146 E CA 0.816 57.343 56.400 0.212 0.000 0.836 146 E CB 0.287 30.086 29.700 0.165 0.000 0.763 146 E HN 0.550 nan 8.360 nan 0.000 0.491 147 T N -0.054 114.632 114.554 0.219 0.000 2.848 147 T HA 0.049 4.399 4.350 0.000 0.000 0.285 147 T C 0.353 175.118 174.700 0.108 0.000 0.995 147 T CA -0.632 61.549 62.100 0.135 0.000 0.970 147 T CB 1.810 70.737 68.868 0.098 0.000 0.976 147 T HN 0.198 nan 8.240 nan 0.000 0.441 148 Q N 2.629 122.474 119.800 0.075 0.000 2.230 148 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 148 Q C 1.749 177.737 176.000 -0.020 0.000 0.963 148 Q CA 1.330 57.155 55.803 0.036 0.000 0.866 148 Q CB 0.046 28.806 28.738 0.037 0.000 0.931 148 Q HN 0.734 nan 8.270 nan 0.000 0.452 149 E N 0.775 120.968 120.200 -0.013 0.000 2.085 149 E HA -0.229 4.121 4.350 0.000 0.000 0.194 149 E C 1.764 178.309 176.600 -0.091 0.000 0.994 149 E CA 1.498 57.877 56.400 -0.035 0.000 0.801 149 E CB -0.181 29.514 29.700 -0.009 0.000 0.743 149 E HN 0.537 nan 8.360 nan 0.000 0.453 150 A N 0.955 123.706 122.820 -0.115 0.000 2.015 150 A HA 0.037 4.357 4.320 0.000 0.000 0.219 150 A C 2.344 179.563 177.584 -0.609 0.000 1.163 150 A CA 1.546 53.423 52.037 -0.267 0.000 0.646 150 A CB -0.454 18.435 19.000 -0.185 0.000 0.806 150 A HN 0.382 nan 8.150 nan 0.000 0.448 151 A N -0.009 122.534 122.820 -0.461 0.000 1.898 151 A HA -0.142 4.178 4.320 0.000 0.000 0.216 151 A C 1.889 179.279 177.584 -0.323 0.000 1.181 151 A CA 1.695 53.474 52.037 -0.429 0.000 0.620 151 A CB -0.478 18.467 19.000 -0.091 0.000 0.819 151 A HN 0.575 nan 8.150 nan 0.000 0.442 152 E N -0.396 119.674 120.200 -0.216 0.000 2.058 152 E HA -0.186 4.164 4.350 0.000 0.000 0.194 152 E C 2.321 178.787 176.600 -0.223 0.000 0.997 152 E CA 1.399 57.700 56.400 -0.166 0.000 0.801 152 E CB -0.154 29.485 29.700 -0.101 0.000 0.746 152 E HN 0.522 nan 8.360 nan 0.000 0.450 153 R N 0.137 120.487 120.500 -0.250 0.000 2.120 153 R HA -0.080 4.260 4.340 0.000 0.000 0.234 153 R C 2.308 178.248 176.300 -0.601 0.000 1.123 153 R CA 0.976 56.926 56.100 -0.250 0.000 0.975 153 R CB -0.254 29.990 30.300 -0.093 0.000 0.866 153 R HN 0.124 nan 8.270 nan 0.000 0.446 154 A N 1.567 123.839 122.820 -0.914 0.000 1.873 154 A HA -0.050 4.270 4.320 0.000 0.000 0.215 154 A C 1.486 178.631 177.584 -0.732 0.000 1.186 154 A CA 0.830 51.949 52.037 -1.530 0.000 0.616 154 A CB -0.327 18.192 19.000 -0.802 0.000 0.823 154 A HN 0.085 nan 8.150 nan 0.000 0.442 155 I N -2.440 117.901 120.570 -0.380 0.000 3.233 155 I HA 0.384 4.554 4.170 0.000 0.000 0.231 155 I C 2.040 178.032 176.117 -0.209 0.000 1.255 155 I CA 0.499 61.675 61.300 -0.207 0.000 0.809 155 I CB -0.257 37.655 38.000 -0.147 0.000 1.688 155 I HN 0.614 nan 8.210 nan 0.000 0.910 156 E N 0.439 120.567 120.200 -0.119 0.000 4.429 156 E HA -0.418 3.932 4.350 0.000 0.000 0.185 156 E C 1.757 178.316 176.600 -0.069 0.000 1.272 156 E CA 2.155 58.506 56.400 -0.081 0.000 2.340 156 E CB -1.668 27.980 29.700 -0.087 0.000 1.837 156 E HN 0.776 nan 8.360 nan 0.000 0.389 157 K N -0.602 119.731 120.400 -0.111 0.000 2.186 157 K HA 0.155 4.475 4.320 0.000 0.000 0.202 157 K C 2.246 178.830 176.600 -0.026 0.000 1.052 157 K CA 1.452 57.717 56.287 -0.037 0.000 0.965 157 K CB 0.008 32.543 32.500 0.057 0.000 0.746 157 K HN 0.470 nan 8.250 nan 0.000 0.457 158 M N 0.522 120.071 119.600 -0.086 0.000 2.534 158 M HA 0.062 4.542 4.480 0.000 0.000 0.263 158 M C 0.308 176.606 176.300 -0.003 0.000 1.152 158 M CA 0.183 55.458 55.300 -0.041 0.000 1.145 158 M CB -1.102 31.451 32.600 -0.077 0.000 1.333 158 M HN 0.010 nan 8.290 nan 0.000 0.477 159 N N 1.491 120.178 118.700 -0.021 0.000 2.447 159 N HA 0.246 4.986 4.740 0.000 0.000 0.263 159 N C 1.155 176.697 175.510 0.053 0.000 1.226 159 N CA 1.778 54.831 53.050 0.005 0.000 0.906 159 N CB 0.368 38.844 38.487 -0.019 0.000 1.060 159 N HN 0.497 nan 8.380 nan 0.000 0.468 160 G N 2.556 111.412 108.800 0.094 0.000 2.284 160 G HA2 -0.303 3.657 3.960 0.000 0.000 0.247 160 G HA3 -0.303 3.657 3.960 0.000 0.000 0.247 160 G C 0.415 175.351 174.900 0.060 0.000 1.012 160 G CA 0.703 45.856 45.100 0.089 0.000 0.618 160 G HN 0.789 nan 8.290 nan 0.000 0.521 161 M N -0.107 119.519 119.600 0.044 0.000 2.336 161 M HA 0.806 5.286 4.480 0.000 0.000 0.256 161 M C 0.431 176.749 176.300 0.030 0.000 1.176 161 M CA -0.764 54.554 55.300 0.030 0.000 0.948 161 M CB 0.649 33.259 32.600 0.018 0.000 1.393 161 M HN -0.020 nan 8.290 nan 0.000 0.528 162 L N 1.368 122.602 121.223 0.019 0.000 2.331 162 L HA 0.383 4.723 4.340 0.000 0.000 0.278 162 L C -0.903 175.973 176.870 0.010 0.000 1.106 162 L CA -0.443 54.407 54.840 0.017 0.000 0.824 162 L CB 1.016 43.082 42.059 0.012 0.000 1.142 162 L HN 0.537 nan 8.230 nan 0.000 0.443 163 L N 4.868 126.101 121.223 0.016 0.000 2.485 163 L HA 0.352 4.692 4.340 0.000 0.000 0.260 163 L C -0.225 176.652 176.870 0.013 0.000 0.998 163 L CA 0.128 54.976 54.840 0.013 0.000 0.883 163 L CB 0.349 42.427 42.059 0.031 0.000 1.196 163 L HN 0.639 nan 8.230 nan 0.000 0.443 164 N N 3.519 122.223 118.700 0.006 0.000 2.753 164 N HA -0.223 4.517 4.740 0.000 0.000 0.252 164 N C 0.205 175.719 175.510 0.007 0.000 1.071 164 N CA 0.753 53.805 53.050 0.005 0.000 0.690 164 N CB -0.758 37.732 38.487 0.004 0.000 0.906 164 N HN 0.968 nan 8.380 nan 0.000 0.552 165 D N -0.337 120.067 120.400 0.007 0.000 2.697 165 D HA -0.227 4.413 4.640 0.000 0.000 0.235 165 D C 0.191 176.499 176.300 0.013 0.000 1.167 165 D CA 1.777 55.783 54.000 0.009 0.000 0.656 165 D CB -0.998 39.806 40.800 0.007 0.000 1.025 165 D HN 0.713 nan 8.370 nan 0.000 0.419 166 R N -0.863 119.648 120.500 0.018 0.000 2.603 166 R HA 0.376 4.716 4.340 0.000 0.000 0.280 166 R C -0.629 175.691 176.300 0.033 0.000 1.185 166 R CA -0.652 55.462 56.100 0.024 0.000 1.039 166 R CB 1.185 31.499 30.300 0.023 0.000 1.247 166 R HN 0.361 nan 8.270 nan 0.000 0.413 167 K N 4.121 124.544 120.400 0.039 0.000 2.412 167 K HA 0.178 4.498 4.320 0.000 0.000 0.281 167 K C -0.217 176.428 176.600 0.074 0.000 1.027 167 K CA -0.202 56.117 56.287 0.052 0.000 0.989 167 K CB 0.661 33.192 32.500 0.051 0.000 0.935 167 K HN 0.387 nan 8.250 nan 0.000 0.475 168 V N 1.679 121.645 119.914 0.088 0.000 2.881 168 V HA 0.574 4.694 4.120 0.000 0.000 0.316 168 V C -0.682 175.522 176.094 0.184 0.000 1.070 168 V CA -1.189 61.182 62.300 0.118 0.000 0.976 168 V CB 1.192 33.071 31.823 0.093 0.000 1.038 168 V HN 0.676 nan 8.190 nan 0.000 0.446 169 F N 2.916 122.904 119.950 0.063 0.000 2.420 169 F HA 0.838 5.365 4.527 0.000 0.000 0.342 169 F C -0.596 175.271 175.800 0.111 0.000 1.113 169 F CA -0.971 57.082 58.000 0.089 0.000 1.059 169 F CB 1.510 40.580 39.000 0.117 0.000 1.128 169 F HN 0.450 nan 8.300 nan 0.000 0.475 170 V N 5.049 124.555 119.914 -0.680 0.000 2.760 170 V HA 0.943 5.064 4.120 0.000 0.000 0.309 170 V C -0.123 175.549 176.094 -0.703 0.000 1.077 170 V CA -0.263 61.715 62.300 -0.536 0.000 0.910 170 V CB 1.266 33.016 31.823 -0.121 0.000 1.008 170 V HN 1.157 nan 8.190 nan 0.000 0.424 171 G N 2.839 111.365 108.800 -0.457 0.000 2.495 171 G HA2 0.448 4.408 3.960 0.000 0.000 0.294 171 G HA3 0.448 4.408 3.960 0.000 0.000 0.294 171 G C -1.285 173.601 174.900 -0.024 0.000 1.397 171 G CA -1.150 43.806 45.100 -0.240 0.000 0.790 171 G HN 0.572 nan 8.290 nan 0.000 0.486 172 R N -0.543 119.965 120.500 0.014 0.000 2.678 172 R HA 0.069 4.409 4.340 0.000 0.000 0.264 172 R C 1.109 177.488 176.300 0.131 0.000 0.995 172 R CA 0.030 56.169 56.100 0.065 0.000 1.098 172 R CB 0.325 30.644 30.300 0.032 0.000 0.949 172 R HN 0.480 nan 8.270 nan 0.000 0.422 173 F N 2.588 122.570 119.950 0.052 0.000 2.046 173 F HA -0.165 4.362 4.527 0.000 0.000 0.297 173 F C 0.178 175.991 175.800 0.022 0.000 1.123 173 F CA 1.534 59.595 58.000 0.101 0.000 1.199 173 F CB -0.027 39.007 39.000 0.056 0.000 0.972 173 F HN 0.476 nan 8.300 nan 0.000 0.474 174 K N 1.315 121.417 120.400 -0.497 0.000 6.536 174 K HA -0.136 4.184 4.320 0.000 0.000 0.703 174 K C 0.290 176.194 176.600 -1.159 0.000 1.892 174 K CA 0.291 56.211 56.287 -0.613 0.000 1.651 174 K CB -1.419 30.833 32.500 -0.414 0.000 1.852 174 K HN 0.597 nan 8.250 nan 0.000 0.324 175 S N 1.724 117.006 115.700 -0.696 0.000 2.641 175 S HA 0.072 4.542 4.470 0.000 0.000 0.251 175 S C 1.292 175.717 174.600 -0.292 0.000 1.332 175 S CA 0.058 58.012 58.200 -0.410 0.000 0.968 175 S CB 1.150 64.362 63.200 0.022 0.000 0.987 175 S HN 0.730 nan 8.310 nan 0.000 0.587 176 R N 0.539 120.980 120.500 -0.100 0.000 2.062 176 R HA -0.035 4.305 4.340 0.000 0.000 0.229 176 R C 2.664 178.921 176.300 -0.070 0.000 1.128 176 R CA 1.519 57.575 56.100 -0.074 0.000 0.960 176 R CB -1.262 29.038 30.300 0.001 0.000 0.855 176 R HN 0.764 nan 8.270 nan 0.000 0.432 177 K N 1.702 122.077 120.400 -0.041 0.000 2.015 177 K HA -0.180 4.140 4.320 0.000 0.000 0.216 177 K C 1.004 177.570 176.600 -0.057 0.000 1.052 177 K CA 1.981 58.247 56.287 -0.036 0.000 0.937 177 K CB -1.092 31.398 32.500 -0.017 0.000 0.719 177 K HN 0.597 nan 8.250 nan 0.000 0.446 178 E N 0.000 120.154 120.200 -0.076 0.000 2.725 178 E HA 0.000 4.350 4.350 0.000 0.000 0.291 178 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 178 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440