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 3cdo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRVCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.896 176.300 -0.674 0.000 1.140 1 M CA 0.000 54.823 55.300 -0.796 0.000 0.988 1 M CB 0.000 31.645 32.600 -1.591 0.000 1.302 2 N N 2.187 120.553 118.700 -0.556 0.000 3.039 2 N HA 0.482 5.222 4.740 -0.000 0.000 0.257 2 N C -0.110 175.298 175.510 -0.170 0.000 1.497 2 N CA -0.771 52.169 53.050 -0.184 0.000 0.861 2 N CB 0.279 38.767 38.487 0.001 0.000 1.479 2 N HN 0.575 nan 8.380 nan 0.000 0.547 3 I N -0.390 120.163 120.570 -0.028 0.000 2.264 3 I HA 0.018 4.188 4.170 -0.000 0.000 0.248 3 I C 1.051 177.010 176.117 -0.264 0.000 1.111 3 I CA 1.383 62.589 61.300 -0.156 0.000 1.382 3 I CB -0.464 37.389 38.000 -0.245 0.000 1.060 3 I HN 0.584 nan 8.210 nan 0.000 0.418 4 F N 0.973 120.853 119.950 -0.116 0.000 2.113 4 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 4 F C 2.512 178.360 175.800 0.079 0.000 1.103 4 F CA 1.827 59.804 58.000 -0.038 0.000 1.248 4 F CB -0.721 38.223 39.000 -0.093 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.140 120.114 120.200 0.090 0.000 2.106 5 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 5 E C 2.212 178.731 176.600 -0.135 0.000 0.984 5 E CA 1.190 57.566 56.400 -0.041 0.000 0.806 5 E CB -0.271 29.332 29.700 -0.162 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.749 120.184 119.600 -0.275 0.000 2.067 6 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 6 M C 2.128 178.329 176.300 -0.166 0.000 1.069 6 M CA 1.589 56.653 55.300 -0.393 0.000 1.117 6 M CB -0.027 32.290 32.600 -0.472 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.322 120.835 121.223 -0.109 0.000 2.141 7 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 7 L C 2.638 179.427 176.870 -0.135 0.000 1.094 7 L CA 0.781 55.551 54.840 -0.118 0.000 0.763 7 L CB -0.579 41.339 42.059 -0.234 0.000 0.908 7 L HN 0.325 nan 8.230 nan 0.000 0.437 8 R N 0.976 121.432 120.500 -0.074 0.000 2.081 8 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 8 R C 1.992 178.236 176.300 -0.092 0.000 1.131 8 R CA 1.715 57.711 56.100 -0.174 0.000 0.960 8 R CB -0.672 29.591 30.300 -0.060 0.000 0.856 8 R HN 0.259 nan 8.270 nan 0.000 0.436 9 I N 0.564 121.121 120.570 -0.021 0.000 2.179 9 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 9 I C 1.592 177.740 176.117 0.052 0.000 1.088 9 I CA 1.777 63.100 61.300 0.038 0.000 1.357 9 I CB -0.333 37.749 38.000 0.137 0.000 1.051 9 I HN 0.183 nan 8.210 nan 0.000 0.409 10 D N 0.267 120.718 120.400 0.085 0.000 2.144 10 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 10 D C 2.095 178.424 176.300 0.049 0.000 0.978 10 D CA 1.070 55.127 54.000 0.095 0.000 0.833 10 D CB -0.081 40.808 40.800 0.149 0.000 0.961 10 D HN 0.366 nan 8.370 nan 0.000 0.470 11 E N 0.027 120.225 120.200 -0.003 0.000 2.364 11 E HA 0.207 4.557 4.350 -0.000 0.000 0.196 11 E C 1.400 177.991 176.600 -0.016 0.000 0.990 11 E CA 0.468 56.882 56.400 0.023 0.000 0.886 11 E CB 0.661 30.362 29.700 0.002 0.000 0.866 11 E HN 0.185 nan 8.360 nan 0.000 0.493 12 G N 1.723 110.480 108.800 -0.070 0.000 2.697 12 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.240 12 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.240 12 G C -0.843 173.994 174.900 -0.104 0.000 1.346 12 G CA -0.045 45.002 45.100 -0.088 0.000 0.887 12 G HN 0.202 nan 8.290 nan 0.000 0.569 13 L N -0.030 121.139 121.223 -0.090 0.000 2.491 13 L HA 0.806 5.146 4.340 -0.000 0.000 0.267 13 L C -0.160 176.682 176.870 -0.047 0.000 0.971 13 L CA -0.643 54.160 54.840 -0.062 0.000 0.857 13 L CB 1.524 43.544 42.059 -0.065 0.000 1.226 13 L HN 0.767 nan 8.230 nan 0.000 0.408 14 R N 4.986 125.485 120.500 -0.002 0.000 2.534 14 R HA 0.533 4.873 4.340 -0.000 0.000 0.301 14 R C 0.278 176.636 176.300 0.096 0.000 0.961 14 R CA -0.674 55.428 56.100 0.004 0.000 0.871 14 R CB 1.935 32.160 30.300 -0.125 0.000 1.170 14 R HN 0.701 nan 8.270 nan 0.000 0.446 15 L N 1.379 122.642 121.223 0.067 0.000 2.529 15 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 15 L C 0.225 177.149 176.870 0.090 0.000 1.113 15 L CA 0.829 55.711 54.840 0.071 0.000 0.861 15 L CB -0.049 42.034 42.059 0.040 0.000 1.012 15 L HN 0.330 nan 8.230 nan 0.000 0.461 16 K N 0.508 120.978 120.400 0.116 0.000 2.156 16 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 16 K C -0.316 176.413 176.600 0.215 0.000 0.950 16 K CA -0.847 55.516 56.287 0.128 0.000 0.849 16 K CB 2.426 34.986 32.500 0.101 0.000 1.100 16 K HN -0.110 nan 8.250 nan 0.000 0.434 17 I N 3.527 124.194 120.570 0.161 0.000 2.826 17 I HA -0.111 4.059 4.170 -0.000 0.000 0.295 17 I C -0.128 176.152 176.117 0.271 0.000 1.213 17 I CA 0.510 61.908 61.300 0.164 0.000 1.436 17 I CB -0.327 37.717 38.000 0.072 0.000 1.348 17 I HN 0.578 nan 8.210 nan 0.000 0.570 18 Y N 4.250 124.645 120.300 0.158 0.000 2.669 18 Y HA 0.652 5.202 4.550 -0.000 0.000 0.335 18 Y C -1.107 174.885 175.900 0.152 0.000 1.116 18 Y CA -1.567 56.617 58.100 0.141 0.000 1.081 18 Y CB 0.964 39.475 38.460 0.085 0.000 1.297 18 Y HN 0.248 nan 8.280 nan 0.000 0.484 19 K N 2.155 122.653 120.400 0.163 0.000 2.185 19 K HA 0.215 4.535 4.320 -0.000 0.000 0.269 19 K C -0.988 175.671 176.600 0.099 0.000 0.987 19 K CA -0.842 55.432 56.287 -0.022 0.000 0.865 19 K CB 1.143 33.591 32.500 -0.086 0.000 1.090 19 K HN 0.806 nan 8.250 nan 0.000 0.450 20 D N 0.601 120.995 120.400 -0.010 0.000 2.398 20 D HA -0.089 4.551 4.640 -0.000 0.000 0.264 20 D C 1.152 177.470 176.300 0.030 0.000 1.263 20 D CA -0.264 53.797 54.000 0.101 0.000 1.037 20 D CB -0.082 40.762 40.800 0.073 0.000 1.101 20 D HN 0.425 nan 8.370 nan 0.000 0.551 21 T N -1.668 112.911 114.554 0.041 0.000 2.803 21 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 21 T C 1.205 175.848 174.700 -0.095 0.000 1.052 21 T CA 1.310 63.406 62.100 -0.006 0.000 1.136 21 T CB -0.321 68.562 68.868 0.026 0.000 0.864 21 T HN 0.354 nan 8.240 nan 0.000 0.467 22 E N -0.012 120.078 120.200 -0.185 0.000 2.481 22 E HA 0.157 4.507 4.350 -0.000 0.000 0.195 22 E C 1.638 177.872 176.600 -0.610 0.000 1.047 22 E CA 0.647 56.795 56.400 -0.421 0.000 0.867 22 E CB -0.105 29.225 29.700 -0.616 0.000 0.858 22 E HN 0.702 nan 8.360 nan 0.000 0.513 23 G N 1.005 109.565 108.800 -0.399 0.000 2.157 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 23 G C -0.226 174.463 174.900 -0.352 0.000 0.979 23 G CA -0.009 44.889 45.100 -0.337 0.000 0.650 23 G HN 0.133 nan 8.290 nan 0.000 0.529 24 Y N 0.083 120.261 120.300 -0.204 0.000 2.320 24 Y HA 0.604 5.154 4.550 -0.000 0.000 0.324 24 Y C 1.008 176.734 175.900 -0.290 0.000 1.190 24 Y CA -1.891 56.055 58.100 -0.257 0.000 1.215 24 Y CB 0.357 38.737 38.460 -0.133 0.000 1.221 24 Y HN 0.198 nan 8.280 nan 0.000 0.486 25 Y N 1.312 121.654 120.300 0.069 0.000 2.544 25 Y HA 0.284 4.834 4.550 -0.000 0.000 0.330 25 Y C 0.596 176.406 175.900 -0.150 0.000 1.136 25 Y CA 0.501 58.566 58.100 -0.058 0.000 1.417 25 Y CB 0.364 38.809 38.460 -0.026 0.000 1.229 25 Y HN 0.485 nan 8.280 nan 0.000 0.532 26 T N 4.798 119.239 114.554 -0.188 0.000 2.883 26 T HA 0.654 5.004 4.350 -0.000 0.000 0.301 26 T C -1.192 173.283 174.700 -0.375 0.000 1.158 26 T CA -0.708 61.170 62.100 -0.370 0.000 1.007 26 T CB 2.015 70.490 68.868 -0.655 0.000 1.186 26 T HN 0.552 nan 8.240 nan 0.000 0.499 27 I N -0.213 120.333 120.570 -0.041 0.000 3.195 27 I HA 0.602 4.772 4.170 -0.000 0.000 0.313 27 I C 0.710 176.997 176.117 0.283 0.000 1.237 27 I CA 0.224 61.632 61.300 0.180 0.000 0.963 27 I CB 1.692 39.784 38.000 0.153 0.000 1.278 27 I HN 0.900 nan 8.210 nan 0.000 0.460 28 G N 3.901 112.857 108.800 0.260 0.000 2.561 28 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.289 28 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.289 28 G C -0.096 174.905 174.900 0.169 0.000 1.169 28 G CA 0.403 45.610 45.100 0.179 0.000 0.980 28 G HN 0.717 nan 8.290 nan 0.000 0.550 29 I N 2.572 123.207 120.570 0.109 0.000 2.417 29 I HA 0.478 4.648 4.170 -0.000 0.000 0.283 29 I C 1.392 177.641 176.117 0.219 0.000 1.121 29 I CA 0.658 61.934 61.300 -0.040 0.000 1.211 29 I CB 0.242 37.891 38.000 -0.584 0.000 1.492 29 I HN 1.753 nan 8.210 nan 0.000 0.522 30 G N 2.879 111.875 108.800 0.328 0.000 2.225 30 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 30 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 30 G C 0.179 175.273 174.900 0.323 0.000 1.024 30 G CA 0.097 45.446 45.100 0.415 0.000 0.784 30 G HN 0.774 nan 8.290 nan 0.000 0.507 31 H N -0.335 118.847 119.070 0.186 0.000 3.004 31 H HA 0.498 5.054 4.556 -0.000 0.000 0.267 31 H C 0.706 176.037 175.328 0.006 0.000 1.165 31 H CA -0.785 55.312 56.048 0.082 0.000 1.450 31 H CB 0.307 30.132 29.762 0.105 0.000 1.488 31 H HN 0.355 nan 8.280 nan 0.000 0.478 32 L N 5.680 126.657 121.223 -0.411 0.000 2.462 32 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 32 L C -0.085 176.536 176.870 -0.416 0.000 1.166 32 L CA 0.494 55.145 54.840 -0.316 0.000 0.880 32 L CB 0.257 42.174 42.059 -0.237 0.000 1.142 32 L HN 0.861 nan 8.230 nan 0.000 0.473 33 L N 3.093 124.221 121.223 -0.159 0.000 2.200 33 L HA 0.252 4.592 4.340 -0.000 0.000 0.200 33 L C 0.843 177.681 176.870 -0.053 0.000 1.072 33 L CA 0.771 55.579 54.840 -0.053 0.000 0.787 33 L CB -0.006 42.083 42.059 0.050 0.000 0.957 33 L HN 0.804 nan 8.230 nan 0.000 0.459 34 T N -2.063 112.468 114.554 -0.038 0.000 2.775 34 T HA 0.198 4.548 4.350 -0.000 0.000 0.320 34 T C -0.565 174.053 174.700 -0.138 0.000 1.597 34 T CA -0.653 61.407 62.100 -0.067 0.000 1.022 34 T CB 1.425 70.294 68.868 0.001 0.000 1.485 34 T HN -0.012 nan 8.240 nan 0.000 0.494 35 K N 0.906 121.146 120.400 -0.266 0.000 2.367 35 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 35 K C 0.937 177.472 176.600 -0.108 0.000 1.027 35 K CA -0.105 55.892 56.287 -0.482 0.000 1.075 35 K CB 0.396 32.452 32.500 -0.741 0.000 0.845 35 K HN 0.468 nan 8.250 nan 0.000 0.529 36 S N 2.233 117.930 115.700 -0.004 0.000 2.558 36 S HA 0.041 4.511 4.470 -0.000 0.000 0.288 36 S C -1.758 172.955 174.600 0.188 0.000 1.318 36 S CA -1.149 57.098 58.200 0.079 0.000 1.056 36 S CB 0.695 63.938 63.200 0.072 0.000 0.853 36 S HN -0.052 nan 8.310 nan 0.000 0.505 37 P HA 0.072 nan 4.420 nan 0.000 0.233 37 P C 0.076 177.591 177.300 0.357 0.000 1.167 37 P CA 0.290 63.511 63.100 0.201 0.000 0.770 37 P CB 0.054 31.822 31.700 0.113 0.000 0.837 38 S N 0.201 116.056 115.700 0.258 0.000 2.448 38 S HA 0.146 4.616 4.470 -0.000 0.000 0.279 38 S C 1.106 175.675 174.600 -0.051 0.000 1.195 38 S CA -0.692 57.585 58.200 0.129 0.000 1.051 38 S CB -0.094 63.134 63.200 0.048 0.000 0.948 38 S HN -0.130 nan 8.310 nan 0.000 0.493 39 L N 6.200 127.294 121.223 -0.215 0.000 2.079 39 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 39 L C 1.894 178.557 176.870 -0.345 0.000 1.081 39 L CA 1.908 56.388 54.840 -0.600 0.000 0.752 39 L CB -0.903 40.958 42.059 -0.329 0.000 0.896 39 L HN 0.675 nan 8.230 nan 0.000 0.433 40 N N 0.204 118.805 118.700 -0.165 0.000 2.120 40 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 40 N C 1.864 177.319 175.510 -0.093 0.000 1.024 40 N CA 1.620 54.608 53.050 -0.103 0.000 0.852 40 N CB -0.540 37.915 38.487 -0.054 0.000 1.003 40 N HN 0.531 nan 8.380 nan 0.000 0.424 41 A N 0.956 123.730 122.820 -0.078 0.000 1.908 41 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 41 A C 2.369 179.915 177.584 -0.063 0.000 1.181 41 A CA 2.040 54.049 52.037 -0.047 0.000 0.627 41 A CB -0.836 18.160 19.000 -0.008 0.000 0.818 41 A HN 0.332 nan 8.150 nan 0.000 0.445 42 A N -0.354 122.386 122.820 -0.134 0.000 1.902 42 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 42 A C 2.120 179.648 177.584 -0.094 0.000 1.181 42 A CA 1.769 53.730 52.037 -0.127 0.000 0.623 42 A CB -0.401 18.410 19.000 -0.315 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.179 120.148 120.400 -0.122 0.000 2.097 43 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 43 K C 2.396 178.972 176.600 -0.039 0.000 1.050 43 K CA 1.373 57.616 56.287 -0.073 0.000 0.938 43 K CB -0.187 32.265 32.500 -0.080 0.000 0.718 43 K HN 0.418 nan 8.250 nan 0.000 0.442 44 S N 1.140 116.816 115.700 -0.039 0.000 2.353 44 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 44 S C 1.755 176.350 174.600 -0.008 0.000 1.035 44 S CA 1.187 59.374 58.200 -0.021 0.000 1.025 44 S CB -0.154 63.033 63.200 -0.021 0.000 0.902 44 S HN 0.261 nan 8.310 nan 0.000 0.440 45 E N 0.890 121.087 120.200 -0.005 0.000 2.085 45 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 45 E C 2.120 178.740 176.600 0.034 0.000 0.994 45 E CA 0.700 57.110 56.400 0.017 0.000 0.801 45 E CB -0.576 29.137 29.700 0.021 0.000 0.743 45 E HN 0.327 nan 8.360 nan 0.000 0.453 46 L N 1.891 123.131 121.223 0.028 0.000 1.989 46 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 46 L C 1.602 178.479 176.870 0.012 0.000 1.071 46 L CA 2.037 56.896 54.840 0.031 0.000 0.749 46 L CB -0.624 41.447 42.059 0.021 0.000 0.890 46 L HN -0.061 nan 8.230 nan 0.000 0.431 47 D N -0.557 119.844 120.400 0.003 0.000 2.144 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 47 D C 2.178 178.479 176.300 0.001 0.000 0.984 47 D CA 1.118 55.118 54.000 -0.001 0.000 0.834 47 D CB -0.083 40.714 40.800 -0.005 0.000 0.955 47 D HN 0.373 nan 8.370 nan 0.000 0.465 48 K N 0.291 120.694 120.400 0.005 0.000 2.062 48 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 48 K C 2.000 178.604 176.600 0.007 0.000 1.051 48 K CA 0.932 57.223 56.287 0.006 0.000 0.941 48 K CB 0.010 32.515 32.500 0.008 0.000 0.719 48 K HN 0.020 nan 8.250 nan 0.000 0.440 49 A N 1.190 124.018 122.820 0.012 0.000 1.933 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 49 A C 1.846 179.418 177.584 -0.019 0.000 1.175 49 A CA 1.305 53.343 52.037 0.002 0.000 0.628 49 A CB -0.253 18.749 19.000 0.002 0.000 0.814 49 A HN 0.236 nan 8.150 nan 0.000 0.444 50 I N -2.203 118.358 120.570 -0.015 0.000 3.081 50 I HA 0.175 4.345 4.170 -0.000 0.000 0.274 50 I C 1.717 177.830 176.117 -0.007 0.000 1.178 50 I CA 1.287 62.578 61.300 -0.015 0.000 1.460 50 I CB -1.377 36.615 38.000 -0.012 0.000 1.137 50 I HN 0.521 nan 8.210 nan 0.000 0.443 51 G N 2.944 111.741 108.800 -0.004 0.000 2.142 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 51 G C 0.301 175.199 174.900 -0.002 0.000 1.015 51 G CA 0.402 45.500 45.100 -0.002 0.000 0.716 51 G HN 0.614 nan 8.290 nan 0.000 0.508 52 R N -2.075 118.424 120.500 -0.002 0.000 2.766 52 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 52 R C -0.824 175.475 176.300 -0.002 0.000 1.035 52 R CA -0.937 55.162 56.100 -0.002 0.000 0.911 52 R CB 0.229 30.529 30.300 -0.001 0.000 1.243 52 R HN 0.099 nan 8.270 nan 0.000 0.460 53 N N 0.762 119.461 118.700 -0.002 0.000 2.448 53 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 53 N C -0.145 175.364 175.510 -0.001 0.000 1.136 53 N CA -0.490 52.558 53.050 -0.003 0.000 0.953 53 N CB 0.186 38.671 38.487 -0.003 0.000 1.251 53 N HN 0.625 nan 8.380 nan 0.000 0.502 54 C N 1.872 121.171 119.300 -0.001 0.000 2.533 54 C HA 0.039 4.499 4.460 -0.000 0.000 0.272 54 C C 0.798 175.789 174.990 0.002 0.000 1.371 54 C CA -0.088 58.931 59.018 0.002 0.000 1.758 54 C CB -1.501 26.242 27.740 0.005 0.000 1.972 54 C HN 0.906 nan 8.230 nan 0.000 0.522 55 N N 0.809 119.506 118.700 -0.004 0.000 2.702 55 N HA -0.230 4.510 4.740 -0.000 0.000 0.255 55 N C 0.692 176.199 175.510 -0.005 0.000 0.983 55 N CA 0.798 53.843 53.050 -0.007 0.000 0.768 55 N CB -1.550 36.935 38.487 -0.004 0.000 0.918 55 N HN 0.913 nan 8.380 nan 0.000 0.540 56 G N -2.635 106.162 108.800 -0.005 0.000 2.159 56 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 56 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 56 G C -0.118 174.798 174.900 0.026 0.000 0.977 56 G CA 0.301 45.403 45.100 0.002 0.000 0.652 56 G HN 0.712 nan 8.290 nan 0.000 0.531 57 V N 1.807 121.736 119.914 0.024 0.000 2.588 57 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 57 V C 0.479 176.590 176.094 0.028 0.000 1.042 57 V CA -0.469 61.850 62.300 0.032 0.000 0.877 57 V CB 1.872 33.711 31.823 0.026 0.000 0.996 57 V HN 0.697 nan 8.190 nan 0.000 0.425 58 I N 0.998 121.589 120.570 0.035 0.000 3.067 58 I HA 0.886 5.056 4.170 -0.000 0.000 0.312 58 I C 0.328 176.461 176.117 0.027 0.000 1.073 58 I CA -0.603 60.714 61.300 0.028 0.000 1.016 58 I CB 2.479 40.496 38.000 0.029 0.000 1.227 58 I HN 0.657 nan 8.210 nan 0.000 0.456 59 T N -1.055 113.512 114.554 0.021 0.000 2.881 59 T HA 0.263 4.613 4.350 -0.000 0.000 0.278 59 T C 0.832 175.546 174.700 0.023 0.000 0.982 59 T CA -0.512 61.599 62.100 0.018 0.000 0.989 59 T CB 1.679 70.555 68.868 0.013 0.000 1.058 59 T HN 0.919 nan 8.240 nan 0.000 0.529 60 K N 0.158 120.570 120.400 0.019 0.000 2.097 60 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 60 K C 1.291 177.908 176.600 0.030 0.000 1.049 60 K CA 1.861 58.161 56.287 0.022 0.000 0.933 60 K CB -0.398 32.110 32.500 0.014 0.000 0.717 60 K HN 0.603 nan 8.250 nan 0.000 0.442 61 D N 0.915 121.329 120.400 0.023 0.000 2.117 61 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 61 D C 1.713 178.031 176.300 0.031 0.000 0.987 61 D CA 1.199 55.214 54.000 0.025 0.000 0.829 61 D CB -0.009 40.800 40.800 0.014 0.000 0.961 61 D HN 0.390 nan 8.370 nan 0.000 0.460 62 E N 0.364 120.579 120.200 0.025 0.000 2.072 62 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 62 E C 2.105 178.723 176.600 0.030 0.000 0.985 62 E CA 0.868 57.279 56.400 0.019 0.000 0.801 62 E CB -0.048 29.657 29.700 0.008 0.000 0.750 62 E HN 0.187 nan 8.360 nan 0.000 0.452 63 A N 1.566 124.413 122.820 0.045 0.000 1.917 63 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 63 A C 1.930 179.594 177.584 0.133 0.000 1.182 63 A CA 1.741 53.821 52.037 0.072 0.000 0.633 63 A CB -0.453 18.582 19.000 0.059 0.000 0.819 63 A HN 0.192 nan 8.150 nan 0.000 0.448 64 E N -0.785 119.495 120.200 0.133 0.000 2.152 64 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 64 E C 2.068 178.786 176.600 0.196 0.000 0.983 64 E CA 1.014 57.542 56.400 0.214 0.000 0.818 64 E CB -0.112 29.675 29.700 0.146 0.000 0.758 64 E HN 0.685 nan 8.360 nan 0.000 0.467 65 K N 1.289 121.754 120.400 0.108 0.000 2.032 65 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 65 K C 2.122 178.779 176.600 0.095 0.000 1.048 65 K CA 1.063 57.395 56.287 0.074 0.000 0.927 65 K CB -0.055 32.465 32.500 0.032 0.000 0.712 65 K HN 0.073 nan 8.250 nan 0.000 0.441 66 L N 0.149 121.420 121.223 0.079 0.000 2.083 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 66 L C 2.477 179.503 176.870 0.260 0.000 1.083 66 L CA 0.797 55.662 54.840 0.042 0.000 0.752 66 L CB -0.513 41.439 42.059 -0.178 0.000 0.899 66 L HN 0.214 nan 8.230 nan 0.000 0.433 67 F N 1.734 121.785 119.950 0.170 0.000 2.102 67 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 67 F C 2.376 178.376 175.800 0.334 0.000 1.105 67 F CA 1.916 60.090 58.000 0.290 0.000 1.239 67 F CB -0.643 38.504 39.000 0.244 0.000 0.991 67 F HN 0.128 nan 8.300 nan 0.000 0.474 68 N N 0.097 118.927 118.700 0.215 0.000 2.069 68 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 68 N C 1.841 177.433 175.510 0.137 0.000 1.031 68 N CA 1.954 55.100 53.050 0.161 0.000 0.852 68 N CB -0.337 38.198 38.487 0.080 0.000 1.018 68 N HN 0.492 nan 8.380 nan 0.000 0.423 69 Q N -0.507 119.370 119.800 0.128 0.000 2.096 69 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 69 Q C 1.153 177.223 176.000 0.116 0.000 0.982 69 Q CA 1.608 57.473 55.803 0.103 0.000 0.850 69 Q CB -0.096 28.693 28.738 0.085 0.000 0.901 69 Q HN 0.492 nan 8.270 nan 0.000 0.422 70 D N -0.351 120.162 120.400 0.189 0.000 2.149 70 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 70 D C 1.936 178.352 176.300 0.195 0.000 0.972 70 D CA 0.719 54.820 54.000 0.169 0.000 0.835 70 D CB -0.012 40.938 40.800 0.251 0.000 0.966 70 D HN 0.043 nan 8.370 nan 0.000 0.476 71 V N 0.977 121.005 119.914 0.190 0.000 2.307 71 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 71 V C 2.124 178.215 176.094 -0.004 0.000 1.045 71 V CA 1.738 64.046 62.300 0.012 0.000 1.024 71 V CB -0.431 31.069 31.823 -0.537 0.000 0.651 71 V HN 0.091 nan 8.190 nan 0.000 0.449 72 D N 0.546 120.963 120.400 0.027 0.000 2.104 72 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 72 D C 2.109 178.417 176.300 0.012 0.000 0.994 72 D CA 1.718 55.735 54.000 0.029 0.000 0.830 72 D CB -0.175 40.654 40.800 0.048 0.000 0.959 72 D HN 0.363 nan 8.370 nan 0.000 0.452 73 A N 0.291 123.122 122.820 0.019 0.000 1.940 73 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 73 A C 2.360 179.934 177.584 -0.016 0.000 1.176 73 A CA 2.294 54.329 52.037 -0.003 0.000 0.631 73 A CB -1.023 17.972 19.000 -0.008 0.000 0.814 73 A HN 0.349 nan 8.150 nan 0.000 0.446 74 A N -0.612 122.209 122.820 0.002 0.000 1.898 74 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 74 A C 2.220 179.796 177.584 -0.014 0.000 1.181 74 A CA 1.648 53.690 52.037 0.008 0.000 0.620 74 A CB -0.910 18.143 19.000 0.088 0.000 0.819 74 A HN 0.379 nan 8.150 nan 0.000 0.442 75 V N 0.668 120.569 119.914 -0.023 0.000 2.287 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 75 V C 2.713 178.746 176.094 -0.101 0.000 1.053 75 V CA 2.108 64.370 62.300 -0.065 0.000 1.027 75 V CB -0.854 30.939 31.823 -0.049 0.000 0.646 75 V HN 0.474 nan 8.190 nan 0.000 0.447 76 R N 0.714 121.174 120.500 -0.067 0.000 2.096 76 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 76 R C 2.437 178.696 176.300 -0.070 0.000 1.127 76 R CA 1.445 57.504 56.100 -0.068 0.000 0.968 76 R CB -1.544 28.731 30.300 -0.041 0.000 0.861 76 R HN 0.572 nan 8.270 nan 0.000 0.440 77 G N 1.389 110.156 108.800 -0.055 0.000 2.418 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 77 G C 1.649 176.516 174.900 -0.055 0.000 1.158 77 G CA 0.568 45.640 45.100 -0.047 0.000 0.771 77 G HN 0.233 nan 8.290 nan 0.000 0.545 78 I N 0.438 120.964 120.570 -0.073 0.000 2.163 78 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 78 I C 2.709 178.746 176.117 -0.134 0.000 1.085 78 I CA 0.866 62.114 61.300 -0.086 0.000 1.347 78 I CB -0.190 37.750 38.000 -0.100 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N 0.451 121.555 121.223 -0.198 0.000 2.093 79 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 79 L C 2.640 179.450 176.870 -0.100 0.000 1.085 79 L CA 1.274 55.991 54.840 -0.206 0.000 0.755 79 L CB -0.603 41.322 42.059 -0.223 0.000 0.904 79 L HN 0.359 nan 8.230 nan 0.000 0.435 80 R N -0.515 119.941 120.500 -0.073 0.000 2.276 80 R HA 0.025 4.365 4.340 -0.000 0.000 0.196 80 R C 0.903 177.186 176.300 -0.028 0.000 0.961 80 R CA 0.105 56.179 56.100 -0.043 0.000 1.024 80 R CB -0.259 30.019 30.300 -0.036 0.000 0.940 80 R HN 0.178 nan 8.270 nan 0.000 0.480 81 N N 0.922 119.605 118.700 -0.027 0.000 2.434 81 N HA 0.116 4.856 4.740 -0.000 0.000 0.272 81 N C 0.365 175.875 175.510 0.000 0.000 1.040 81 N CA 0.276 53.320 53.050 -0.011 0.000 0.956 81 N CB 1.801 40.284 38.487 -0.006 0.000 1.108 81 N HN 0.244 nan 8.380 nan 0.000 0.481 82 A N 4.516 127.338 122.820 0.005 0.000 2.070 82 A HA -0.103 4.216 4.320 -0.000 0.000 0.220 82 A C 1.782 179.377 177.584 0.019 0.000 1.159 82 A CA 1.171 53.215 52.037 0.011 0.000 0.656 82 A CB -0.010 18.994 19.000 0.008 0.000 0.800 82 A HN 0.649 nan 8.150 nan 0.000 0.453 83 K N -0.503 119.910 120.400 0.021 0.000 2.211 83 K HA 0.218 4.538 4.320 -0.000 0.000 0.201 83 K C 1.661 178.285 176.600 0.040 0.000 1.052 83 K CA 0.625 56.929 56.287 0.029 0.000 0.973 83 K CB -0.308 32.212 32.500 0.033 0.000 0.766 83 K HN 0.539 nan 8.250 nan 0.000 0.466 84 L N 0.559 121.805 121.223 0.038 0.000 2.202 84 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 84 L C 2.389 179.310 176.870 0.084 0.000 1.083 84 L CA 0.468 55.341 54.840 0.054 0.000 0.790 84 L CB -0.324 41.756 42.059 0.034 0.000 0.942 84 L HN -0.031 nan 8.230 nan 0.000 0.452 85 K N 1.278 121.711 120.400 0.055 0.000 2.032 85 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 85 K C -0.667 176.022 176.600 0.148 0.000 1.048 85 K CA 1.768 58.103 56.287 0.081 0.000 0.927 85 K CB -1.383 31.133 32.500 0.026 0.000 0.712 85 K HN 0.072 nan 8.250 nan 0.000 0.441 86 P HA -0.107 nan 4.420 nan 0.000 0.219 86 P C 1.194 178.555 177.300 0.102 0.000 1.146 86 P CA 0.876 64.029 63.100 0.089 0.000 0.808 86 P CB 0.071 31.802 31.700 0.051 0.000 0.779 87 V N -1.278 118.705 119.914 0.115 0.000 2.323 87 V HA -0.256 3.864 4.120 -0.000 0.000 0.244 87 V C 2.288 178.484 176.094 0.170 0.000 1.041 87 V CA 1.548 63.920 62.300 0.120 0.000 1.025 87 V CB -1.499 30.386 31.823 0.103 0.000 0.656 87 V HN 0.029 nan 8.190 nan 0.000 0.451 88 Y N 1.868 122.211 120.300 0.073 0.000 2.096 88 Y HA -0.366 4.184 4.550 -0.000 0.000 0.278 88 Y C 2.321 178.263 175.900 0.070 0.000 1.192 88 Y CA 2.342 60.484 58.100 0.070 0.000 1.143 88 Y CB -0.355 38.133 38.460 0.047 0.000 0.963 88 Y HN 0.330 nan 8.280 nan 0.000 0.505 89 D N -0.774 119.687 120.400 0.102 0.000 2.218 89 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 89 D C 2.000 178.293 176.300 -0.012 0.000 0.976 89 D CA 1.558 55.566 54.000 0.013 0.000 0.853 89 D CB -0.193 40.660 40.800 0.089 0.000 0.939 89 D HN 0.332 nan 8.370 nan 0.000 0.481 90 S N -0.438 115.287 115.700 0.042 0.000 2.575 90 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 90 S C 0.845 175.550 174.600 0.176 0.000 0.966 90 S CA -0.172 58.090 58.200 0.102 0.000 0.911 90 S CB 0.547 63.816 63.200 0.115 0.000 0.780 90 S HN 0.165 nan 8.310 nan 0.000 0.514 91 L N 3.196 124.452 121.223 0.055 0.000 2.275 91 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 91 L C 0.102 176.910 176.870 -0.105 0.000 1.046 91 L CA -0.997 53.852 54.840 0.015 0.000 0.805 91 L CB 0.885 42.952 42.059 0.013 0.000 1.193 91 L HN 0.158 nan 8.230 nan 0.000 0.426 92 D N 2.297 122.628 120.400 -0.114 0.000 2.393 92 D HA 0.125 4.765 4.640 -0.000 0.000 0.246 92 D C 1.111 177.320 176.300 -0.152 0.000 1.275 92 D CA -0.095 53.828 54.000 -0.128 0.000 0.979 92 D CB 0.808 41.531 40.800 -0.128 0.000 1.101 92 D HN 0.502 nan 8.370 nan 0.000 0.505 93 A N -0.508 122.243 122.820 -0.115 0.000 2.070 93 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 93 A C 2.017 179.537 177.584 -0.107 0.000 1.159 93 A CA 1.387 53.377 52.037 -0.078 0.000 0.656 93 A CB -0.663 18.324 19.000 -0.022 0.000 0.800 93 A HN 0.368 nan 8.150 nan 0.000 0.453 94 V N -0.925 118.848 119.914 -0.236 0.000 2.581 94 V HA -0.077 4.043 4.120 -0.000 0.000 0.240 94 V C 2.410 178.190 176.094 -0.524 0.000 1.054 94 V CA 1.308 63.316 62.300 -0.487 0.000 1.076 94 V CB -0.644 30.751 31.823 -0.714 0.000 0.748 94 V HN 0.470 nan 8.190 nan 0.000 0.474 95 R N -0.074 120.170 120.500 -0.427 0.000 2.127 95 R HA -0.144 4.195 4.340 -0.000 0.000 0.238 95 R C 2.272 178.422 176.300 -0.251 0.000 1.134 95 R CA 1.425 57.297 56.100 -0.379 0.000 0.975 95 R CB -0.674 29.394 30.300 -0.387 0.000 0.865 95 R HN 0.407 nan 8.270 nan 0.000 0.447 96 V N 0.483 120.294 119.914 -0.171 0.000 2.490 96 V HA -0.281 3.838 4.120 -0.000 0.000 0.250 96 V C 2.023 178.073 176.094 -0.073 0.000 1.061 96 V CA 1.749 64.008 62.300 -0.068 0.000 1.064 96 V CB -0.243 31.530 31.823 -0.082 0.000 0.670 96 V HN 0.499 nan 8.190 nan 0.000 0.461 97 C N 0.131 119.345 119.300 -0.144 0.000 2.422 97 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 97 C C 2.986 177.857 174.990 -0.199 0.000 1.305 97 C CA 0.746 59.701 59.018 -0.106 0.000 1.757 97 C CB -1.542 26.210 27.740 0.020 0.000 1.962 97 C HN 0.710 nan 8.230 nan 0.000 0.499 98 A N 0.312 122.876 122.820 -0.427 0.000 1.873 98 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 98 A C 2.035 179.347 177.584 -0.453 0.000 1.186 98 A CA 1.531 53.151 52.037 -0.695 0.000 0.616 98 A CB -0.648 17.351 19.000 -1.669 0.000 0.823 98 A HN 0.467 nan 8.150 nan 0.000 0.442 99 L N 0.122 121.232 121.223 -0.188 0.000 2.012 99 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 99 L C 2.261 179.162 176.870 0.052 0.000 1.073 99 L CA 1.883 56.820 54.840 0.161 0.000 0.748 99 L CB -0.445 41.780 42.059 0.276 0.000 0.891 99 L HN 0.448 nan 8.230 nan 0.000 0.431 100 I N -0.356 120.229 120.570 0.025 0.000 2.286 100 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 100 I C 2.397 178.539 176.117 0.041 0.000 1.115 100 I CA 1.370 62.688 61.300 0.028 0.000 1.392 100 I CB -0.661 37.338 38.000 -0.002 0.000 1.065 100 I HN 0.454 nan 8.210 nan 0.000 0.418 101 N N 1.391 120.089 118.700 -0.004 0.000 2.069 101 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 101 N C 1.974 177.535 175.510 0.085 0.000 1.031 101 N CA 1.801 54.873 53.050 0.037 0.000 0.852 101 N CB -0.126 38.370 38.487 0.016 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N 0.071 119.657 119.600 -0.024 0.000 2.082 102 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 102 M C 2.219 178.458 176.300 -0.102 0.000 1.069 102 M CA 1.317 56.503 55.300 -0.190 0.000 1.102 102 M CB -0.238 32.136 32.600 -0.377 0.000 1.336 102 M HN -0.024 nan 8.290 nan 0.000 0.404 103 V N -0.394 119.507 119.914 -0.023 0.000 2.427 103 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 103 V C 2.073 178.199 176.094 0.052 0.000 1.051 103 V CA 1.689 63.990 62.300 0.001 0.000 1.048 103 V CB -0.778 31.051 31.823 0.010 0.000 0.666 103 V HN 0.348 nan 8.190 nan 0.000 0.456 104 F N 0.791 120.731 119.950 -0.018 0.000 2.095 104 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 104 F C 2.615 178.440 175.800 0.042 0.000 1.104 104 F CA 2.467 60.480 58.000 0.022 0.000 1.232 104 F CB -0.224 38.804 39.000 0.047 0.000 0.987 104 F HN 0.135 nan 8.300 nan 0.000 0.475 105 Q N -0.456 119.526 119.800 0.303 0.000 2.046 105 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 105 Q C 1.709 177.770 176.000 0.101 0.000 0.975 105 Q CA 1.820 57.763 55.803 0.233 0.000 0.836 105 Q CB -0.022 28.867 28.738 0.251 0.000 0.896 105 Q HN 0.488 nan 8.270 nan 0.000 0.428 106 M N -0.849 118.772 119.600 0.035 0.000 2.306 106 M HA 0.288 4.768 4.480 -0.000 0.000 0.292 106 M C 0.168 176.476 176.300 0.013 0.000 1.018 106 M CA 0.362 55.684 55.300 0.036 0.000 1.007 106 M CB 1.993 34.605 32.600 0.020 0.000 1.510 106 M HN 0.284 nan 8.290 nan 0.000 0.537 107 G N 1.521 110.308 108.800 -0.021 0.000 2.712 107 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 107 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 107 G C 0.063 174.953 174.900 -0.017 0.000 1.321 107 G CA -0.055 45.024 45.100 -0.035 0.000 0.813 107 G HN 0.454 nan 8.290 nan 0.000 0.599 108 E N -0.471 119.716 120.200 -0.022 0.000 2.049 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 108 E C 2.468 179.074 176.600 0.010 0.000 1.007 108 E CA 2.403 58.797 56.400 -0.010 0.000 0.809 108 E CB -0.285 29.405 29.700 -0.018 0.000 0.749 108 E HN 0.629 nan 8.360 nan 0.000 0.450 109 T N -0.099 114.460 114.554 0.009 0.000 2.746 109 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 109 T C 1.699 176.428 174.700 0.048 0.000 1.039 109 T CA 1.202 63.314 62.100 0.020 0.000 1.142 109 T CB -0.686 68.187 68.868 0.007 0.000 0.866 109 T HN 0.447 nan 8.240 nan 0.000 0.444 110 G N 1.100 109.935 108.800 0.058 0.000 2.446 110 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 110 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 110 G C 1.675 176.711 174.900 0.227 0.000 1.168 110 G CA 1.047 46.215 45.100 0.113 0.000 0.771 110 G HN 0.456 nan 8.290 nan 0.000 0.551 111 V N 1.427 121.429 119.914 0.146 0.000 2.548 111 V HA -0.008 4.112 4.120 -0.000 0.000 0.249 111 V C 3.234 179.460 176.094 0.221 0.000 1.055 111 V CA 1.588 63.967 62.300 0.131 0.000 1.065 111 V CB -0.631 31.140 31.823 -0.086 0.000 0.681 111 V HN 0.465 nan 8.190 nan 0.000 0.462 112 A N 0.750 123.648 122.820 0.129 0.000 2.125 112 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 112 A C 2.257 179.908 177.584 0.112 0.000 1.156 112 A CA 1.583 53.679 52.037 0.099 0.000 0.671 112 A CB -0.811 18.220 19.000 0.052 0.000 0.794 112 A HN 0.547 nan 8.150 nan 0.000 0.459 113 G N -1.825 107.054 108.800 0.132 0.000 2.650 113 G HA2 0.090 4.050 3.960 -0.000 0.000 0.214 113 G HA3 0.090 4.050 3.960 -0.000 0.000 0.214 113 G C 0.494 175.390 174.900 -0.008 0.000 1.136 113 G CA -0.059 45.057 45.100 0.027 0.000 0.789 113 G HN 0.442 nan 8.290 nan 0.000 0.536 114 F N 2.597 122.541 119.950 -0.010 0.000 2.705 114 F HA 0.139 4.666 4.527 -0.000 0.000 0.355 114 F C 2.323 178.115 175.800 -0.014 0.000 1.172 114 F CA 0.247 58.243 58.000 -0.007 0.000 1.332 114 F CB -0.049 38.938 39.000 -0.022 0.000 1.621 114 F HN 0.085 nan 8.300 nan 0.000 0.605 115 T N -3.534 111.076 114.554 0.093 0.000 2.867 115 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 115 T C 1.930 176.656 174.700 0.043 0.000 1.057 115 T CA 1.263 63.398 62.100 0.059 0.000 1.136 115 T CB -0.068 68.816 68.868 0.025 0.000 0.874 115 T HN 0.221 nan 8.240 nan 0.000 0.466 116 N N 1.542 120.267 118.700 0.042 0.000 2.135 116 N HA 0.036 4.776 4.740 -0.000 0.000 0.186 116 N C 2.286 177.811 175.510 0.026 0.000 1.027 116 N CA 1.393 54.458 53.050 0.025 0.000 0.849 116 N CB -0.669 37.830 38.487 0.019 0.000 1.002 116 N HN 0.415 nan 8.380 nan 0.000 0.425 117 S N 1.302 117.042 115.700 0.066 0.000 2.382 117 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 117 S C 2.130 176.711 174.600 -0.032 0.000 1.027 117 S CA 0.643 58.864 58.200 0.035 0.000 0.991 117 S CB -0.261 63.005 63.200 0.109 0.000 0.823 117 S HN 0.235 nan 8.310 nan 0.000 0.469 118 L N 0.985 122.211 121.223 0.004 0.000 2.046 118 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 118 L C 2.720 179.573 176.870 -0.028 0.000 1.077 118 L CA 1.336 56.164 54.840 -0.021 0.000 0.747 118 L CB -0.442 41.632 42.059 0.025 0.000 0.896 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.358 120.846 120.500 -0.019 0.000 2.081 119 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 119 R C 2.332 178.589 176.300 -0.072 0.000 1.131 119 R CA 1.597 57.676 56.100 -0.035 0.000 0.960 119 R CB -0.176 30.108 30.300 -0.025 0.000 0.856 119 R HN 0.247 nan 8.270 nan 0.000 0.436 120 M N 0.442 119.994 119.600 -0.079 0.000 2.080 120 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 120 M C 2.252 178.436 176.300 -0.193 0.000 1.068 120 M CA 1.695 56.921 55.300 -0.124 0.000 1.109 120 M CB -0.285 32.261 32.600 -0.090 0.000 1.342 120 M HN 0.187 nan 8.290 nan 0.000 0.405 121 L N -0.400 120.739 121.223 -0.140 0.000 2.046 121 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 121 L C 2.839 179.646 176.870 -0.106 0.000 1.077 121 L CA 1.178 55.966 54.840 -0.087 0.000 0.747 121 L CB -0.837 41.188 42.059 -0.056 0.000 0.896 121 L HN 0.411 nan 8.230 nan 0.000 0.432 122 Q N 0.536 120.292 119.800 -0.072 0.000 2.170 122 Q HA -0.237 4.103 4.340 -0.000 0.000 0.203 122 Q C 1.819 177.746 176.000 -0.121 0.000 0.976 122 Q CA 1.664 57.438 55.803 -0.048 0.000 0.858 122 Q CB 0.012 28.737 28.738 -0.023 0.000 0.907 122 Q HN 0.602 nan 8.270 nan 0.000 0.433 123 Q N -0.185 119.500 119.800 -0.192 0.000 2.403 123 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 123 Q C -0.320 175.437 176.000 -0.405 0.000 0.932 123 Q CA -0.028 55.640 55.803 -0.226 0.000 0.945 123 Q CB 0.398 29.032 28.738 -0.173 0.000 1.045 123 Q HN 0.241 nan 8.270 nan 0.000 0.511 124 K N 0.137 120.117 120.400 -0.700 0.000 3.160 124 K HA -0.204 4.116 4.320 -0.000 0.000 0.280 124 K C -0.653 175.061 176.600 -1.475 0.000 1.154 124 K CA 0.529 55.900 56.287 -1.526 0.000 0.822 124 K CB -1.236 30.761 32.500 -0.839 0.000 1.239 124 K HN 0.236 nan 8.250 nan 0.000 0.489 125 R N 0.376 120.370 120.500 -0.843 0.000 3.701 125 R HA 0.070 4.410 4.340 -0.000 0.000 0.210 125 R C 0.633 176.763 176.300 -0.283 0.000 1.598 125 R CA -0.225 55.594 56.100 -0.468 0.000 1.427 125 R CB -0.309 29.840 30.300 -0.252 0.000 1.339 125 R HN 0.299 nan 8.270 nan 0.000 0.720 126 W N 0.641 121.935 121.300 -0.009 0.000 2.338 126 W HA -0.183 4.477 4.660 -0.000 0.000 0.304 126 W C 1.372 177.898 176.519 0.011 0.000 1.212 126 W CA 0.312 57.660 57.345 0.005 0.000 1.264 126 W CB -0.015 29.460 29.460 0.026 0.000 1.142 126 W HN 0.364 nan 8.180 nan 0.000 0.512 127 D N 0.345 120.868 120.400 0.205 0.000 2.117 127 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 127 D C 1.832 178.175 176.300 0.070 0.000 0.982 127 D CA 1.366 55.440 54.000 0.123 0.000 0.828 127 D CB -0.528 40.323 40.800 0.085 0.000 0.967 127 D HN 0.336 nan 8.370 nan 0.000 0.464 128 E N 0.900 121.116 120.200 0.028 0.000 2.058 128 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 128 E C 2.145 178.755 176.600 0.017 0.000 0.997 128 E CA 1.072 57.474 56.400 0.004 0.000 0.801 128 E CB -0.076 29.604 29.700 -0.034 0.000 0.746 128 E HN 0.169 nan 8.360 nan 0.000 0.450 129 A N 1.554 124.385 122.820 0.019 0.000 1.908 129 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 129 A C 2.408 180.029 177.584 0.062 0.000 1.181 129 A CA 1.908 53.954 52.037 0.015 0.000 0.627 129 A CB -0.686 18.302 19.000 -0.021 0.000 0.818 129 A HN 0.308 nan 8.150 nan 0.000 0.445 130 A N -0.659 122.225 122.820 0.108 0.000 1.902 130 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 130 A C 2.248 179.879 177.584 0.078 0.000 1.181 130 A CA 1.829 53.947 52.037 0.134 0.000 0.623 130 A CB -0.954 18.135 19.000 0.149 0.000 0.818 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 V N 0.608 120.549 119.914 0.046 0.000 2.295 131 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 131 V C 2.420 178.516 176.094 0.004 0.000 1.049 131 V CA 2.332 64.636 62.300 0.006 0.000 1.024 131 V CB -1.074 30.752 31.823 0.005 0.000 0.648 131 V HN 0.670 nan 8.190 nan 0.000 0.447 132 N N 0.018 118.738 118.700 0.034 0.000 2.120 132 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 132 N C 1.663 177.239 175.510 0.110 0.000 1.024 132 N CA 1.382 54.465 53.050 0.055 0.000 0.852 132 N CB -0.270 38.251 38.487 0.058 0.000 1.003 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N -0.369 120.947 121.223 0.156 0.000 2.141 133 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 133 L C 2.177 179.176 176.870 0.214 0.000 1.094 133 L CA 0.990 56.013 54.840 0.304 0.000 0.763 133 L CB -0.465 41.830 42.059 0.394 0.000 0.908 133 L HN 0.185 nan 8.230 nan 0.000 0.437 134 A N -0.059 122.739 122.820 -0.037 0.000 2.125 134 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 134 A C 2.136 179.448 177.584 -0.453 0.000 1.156 134 A CA 1.329 53.054 52.037 -0.520 0.000 0.671 134 A CB -0.297 18.367 19.000 -0.560 0.000 0.794 134 A HN 0.353 nan 8.150 nan 0.000 0.459 135 K N 0.827 121.156 120.400 -0.119 0.000 2.459 135 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 135 K C 0.769 177.412 176.600 0.071 0.000 1.030 135 K CA 0.487 56.751 56.287 -0.039 0.000 1.026 135 K CB 0.055 32.551 32.500 -0.006 0.000 0.809 135 K HN 0.612 nan 8.250 nan 0.000 0.504 136 S N 0.367 116.181 115.700 0.190 0.000 2.614 136 S HA 0.121 4.591 4.470 -0.000 0.000 0.265 136 S C 1.068 175.831 174.600 0.272 0.000 1.303 136 S CA -0.762 57.611 58.200 0.289 0.000 1.000 136 S CB 1.840 65.397 63.200 0.594 0.000 0.935 136 S HN 0.205 nan 8.310 nan 0.000 0.551 137 R N -0.192 120.446 120.500 0.231 0.000 2.081 137 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 137 R C 2.071 178.547 176.300 0.293 0.000 1.131 137 R CA 1.677 57.898 56.100 0.202 0.000 0.960 137 R CB -0.566 29.818 30.300 0.139 0.000 0.856 137 R HN 0.875 nan 8.270 nan 0.000 0.436 138 W N 0.848 122.288 121.300 0.234 0.000 2.301 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.325 138 W C 1.856 178.498 176.519 0.205 0.000 1.250 138 W CA 2.020 59.517 57.345 0.253 0.000 1.261 138 W CB -1.169 28.525 29.460 0.389 0.000 1.157 138 W HN 0.195 nan 8.180 nan 0.000 0.473 139 Y N 1.613 121.839 120.300 -0.124 0.000 2.128 139 Y HA -0.347 4.203 4.550 -0.000 0.000 0.284 139 Y C 2.626 178.410 175.900 -0.192 0.000 1.154 139 Y CA 2.776 60.645 58.100 -0.385 0.000 1.149 139 Y CB -1.159 37.175 38.460 -0.209 0.000 0.976 139 Y HN 0.127 nan 8.280 nan 0.000 0.505 140 N N -0.408 118.385 118.700 0.154 0.000 2.094 140 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 140 N C 1.706 177.202 175.510 -0.022 0.000 1.023 140 N CA 1.947 55.051 53.050 0.090 0.000 0.857 140 N CB -0.169 38.384 38.487 0.110 0.000 1.013 140 N HN 0.392 nan 8.380 nan 0.000 0.426 141 Q N -1.180 118.613 119.800 -0.012 0.000 2.083 141 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 141 Q C 0.388 176.341 176.000 -0.078 0.000 0.969 141 Q CA 1.492 57.287 55.803 -0.013 0.000 0.838 141 Q CB -0.226 28.548 28.738 0.059 0.000 0.900 141 Q HN 0.575 nan 8.270 nan 0.000 0.436 142 T N -2.009 112.440 114.554 -0.175 0.000 3.410 142 T HA 0.284 4.634 4.350 -0.000 0.000 0.328 142 T C -2.325 172.102 174.700 -0.456 0.000 1.567 142 T CA -1.510 60.458 62.100 -0.220 0.000 1.626 142 T CB 1.378 70.188 68.868 -0.097 0.000 0.939 142 T HN -0.091 nan 8.240 nan 0.000 0.656 143 P HA -0.075 nan 4.420 nan 0.000 0.218 143 P C 1.190 178.092 177.300 -0.663 0.000 1.149 143 P CA 0.937 63.481 63.100 -0.925 0.000 0.817 143 P CB 0.248 31.559 31.700 -0.648 0.000 0.785 144 N N -0.024 118.459 118.700 -0.362 0.000 2.106 144 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 144 N C 2.033 177.405 175.510 -0.230 0.000 1.029 144 N CA 0.898 53.803 53.050 -0.242 0.000 0.848 144 N CB -0.695 37.697 38.487 -0.158 0.000 1.007 144 N HN 0.151 nan 8.380 nan 0.000 0.423 145 R N 1.097 121.476 120.500 -0.202 0.000 2.073 145 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 145 R C 2.021 178.245 176.300 -0.127 0.000 1.134 145 R CA 1.333 57.373 56.100 -0.100 0.000 0.952 145 R CB -0.297 30.008 30.300 0.008 0.000 0.850 145 R HN 0.158 nan 8.270 nan 0.000 0.433 146 A N 1.566 124.138 122.820 -0.413 0.000 1.892 146 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 146 A C 2.146 179.570 177.584 -0.267 0.000 1.188 146 A CA 1.923 53.522 52.037 -0.730 0.000 0.631 146 A CB -0.555 17.562 19.000 -1.472 0.000 0.822 146 A HN 0.422 nan 8.150 nan 0.000 0.447 147 K N -0.593 119.679 120.400 -0.213 0.000 2.097 147 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 147 K C 2.282 178.887 176.600 0.007 0.000 1.049 147 K CA 1.295 57.596 56.287 0.024 0.000 0.933 147 K CB -0.164 32.352 32.500 0.027 0.000 0.717 147 K HN 0.457 nan 8.250 nan 0.000 0.442 148 R N 0.056 120.512 120.500 -0.074 0.000 2.073 148 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 148 R C 2.282 178.639 176.300 0.095 0.000 1.134 148 R CA 1.521 57.541 56.100 -0.134 0.000 0.952 148 R CB -0.349 29.688 30.300 -0.438 0.000 0.850 148 R HN 0.075 nan 8.270 nan 0.000 0.433 149 V N 1.386 121.418 119.914 0.197 0.000 2.358 149 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 149 V C 2.272 178.491 176.094 0.208 0.000 1.047 149 V CA 1.657 64.102 62.300 0.242 0.000 1.035 149 V CB -0.366 31.725 31.823 0.446 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N -0.093 120.680 120.570 0.338 0.000 2.226 150 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 150 I C 2.551 178.819 176.117 0.251 0.000 1.100 150 I CA 1.806 63.347 61.300 0.402 0.000 1.374 150 I CB -0.637 37.561 38.000 0.330 0.000 1.057 150 I HN 0.286 nan 8.210 nan 0.000 0.413 151 T N 0.103 114.743 114.554 0.143 0.000 2.759 151 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 151 T C 1.879 176.594 174.700 0.025 0.000 1.042 151 T CA 2.015 64.162 62.100 0.078 0.000 1.140 151 T CB -0.307 68.587 68.868 0.044 0.000 0.864 151 T HN 0.407 nan 8.240 nan 0.000 0.455 152 T N 1.389 115.939 114.554 -0.007 0.000 2.746 152 T HA 0.004 4.353 4.350 -0.000 0.000 0.267 152 T C 1.609 176.162 174.700 -0.244 0.000 1.039 152 T CA 1.001 62.992 62.100 -0.182 0.000 1.142 152 T CB -0.554 68.174 68.868 -0.233 0.000 0.866 152 T HN 0.391 nan 8.240 nan 0.000 0.444 153 F N 1.105 120.995 119.950 -0.099 0.000 2.134 153 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 153 F C 2.841 178.527 175.800 -0.189 0.000 1.097 153 F CA 0.977 58.897 58.000 -0.134 0.000 1.264 153 F CB -0.117 38.913 39.000 0.049 0.000 1.001 153 F HN -0.033 nan 8.300 nan 0.000 0.479 154 R N 0.213 120.804 120.500 0.152 0.000 2.075 154 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 154 R C 2.094 178.372 176.300 -0.038 0.000 1.126 154 R CA 2.019 58.193 56.100 0.123 0.000 0.963 154 R CB -0.368 30.013 30.300 0.134 0.000 0.858 154 R HN 0.373 nan 8.270 nan 0.000 0.435 155 T N -4.670 109.816 114.554 -0.113 0.000 3.000 155 T HA 0.203 4.552 4.350 -0.000 0.000 0.248 155 T C 1.260 175.810 174.700 -0.250 0.000 1.034 155 T CA 0.520 62.537 62.100 -0.138 0.000 1.060 155 T CB 0.632 69.453 68.868 -0.079 0.000 0.983 155 T HN 0.374 nan 8.240 nan 0.000 0.482 156 G N 1.999 110.584 108.800 -0.359 0.000 2.179 156 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 156 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 156 G C 0.212 174.879 174.900 -0.388 0.000 1.010 156 G CA 0.798 45.643 45.100 -0.424 0.000 0.736 156 G HN 1.273 nan 8.290 nan 0.000 0.513 157 T N -4.482 109.863 114.554 -0.349 0.000 2.907 157 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 157 T C 0.347 174.845 174.700 -0.337 0.000 1.066 157 T CA -0.654 61.271 62.100 -0.292 0.000 1.012 157 T CB 1.369 70.179 68.868 -0.096 0.000 1.184 157 T HN 0.307 nan 8.240 nan 0.000 0.522 158 W N 0.493 121.800 121.300 0.011 0.000 3.391 158 W HA 0.258 4.918 4.660 -0.000 0.000 0.372 158 W C 0.763 177.342 176.519 0.101 0.000 1.171 158 W CA -0.607 56.781 57.345 0.071 0.000 1.862 158 W CB -0.172 29.311 29.460 0.040 0.000 1.048 158 W HN 0.744 nan 8.180 nan 0.000 0.726 159 D N 1.013 121.532 120.400 0.199 0.000 2.133 159 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 159 D C 2.238 178.604 176.300 0.109 0.000 0.997 159 D CA 1.851 55.927 54.000 0.127 0.000 0.840 159 D CB -0.473 40.363 40.800 0.059 0.000 0.947 159 D HN 0.196 nan 8.370 nan 0.000 0.452 160 A N -1.003 121.878 122.820 0.102 0.000 2.168 160 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 160 A C 1.344 178.819 177.584 -0.181 0.000 1.152 160 A CA 0.739 52.746 52.037 -0.049 0.000 0.716 160 A CB -0.441 18.492 19.000 -0.111 0.000 0.794 160 A HN 0.282 nan 8.150 nan 0.000 0.465 161 Y N -0.360 120.018 120.300 0.129 0.000 2.462 161 Y HA 0.098 4.648 4.550 -0.000 0.000 0.253 161 Y C 2.144 178.073 175.900 0.048 0.000 1.095 161 Y CA 0.906 59.066 58.100 0.099 0.000 1.283 161 Y CB 0.528 39.080 38.460 0.155 0.000 1.138 161 Y HN 0.412 nan 8.280 nan 0.000 0.522 162 K N -1.182 119.323 120.400 0.174 0.000 2.354 162 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 162 K C -0.346 176.286 176.600 0.053 0.000 1.038 162 K CA 0.378 56.726 56.287 0.102 0.000 1.052 162 K CB 0.264 32.831 32.500 0.111 0.000 0.861 162 K HN -0.034 nan 8.250 nan 0.000 0.535 163 N N 1.718 120.440 118.700 0.036 0.000 2.851 163 N HA 0.342 5.082 4.740 -0.000 0.000 0.248 163 N C -1.264 174.240 175.510 -0.011 0.000 1.221 163 N CA -0.225 52.832 53.050 0.011 0.000 0.847 163 N CB 0.972 39.465 38.487 0.010 0.000 1.150 163 N HN 0.132 nan 8.380 nan 0.000 0.507 164 L N 0.000 121.217 121.223 -0.011 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 164 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502