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 1jy7_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.160 176.094 0.110 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.844 31.823 0.035 0.000 1.184 2 H N -0.610 118.444 119.070 -0.026 0.000 1.858 2 H HA 0.284 4.845 4.556 0.009 0.000 0.121 2 H C 0.161 175.470 175.328 -0.032 0.000 0.978 2 H CA 0.012 56.045 56.048 -0.025 0.000 0.457 2 H CB -0.021 29.728 29.762 -0.022 0.000 0.362 2 H HN 0.304 nan 8.280 nan 0.000 0.254 3 L N 4.317 125.554 121.223 0.022 0.000 2.667 3 L HA -0.010 4.333 4.340 0.006 0.000 0.278 3 L C 0.628 177.474 176.870 -0.040 0.000 1.217 3 L CA 1.172 55.969 54.840 -0.072 0.000 0.935 3 L CB 0.352 42.363 42.059 -0.080 0.000 1.193 3 L HN 0.366 nan 8.230 nan 0.000 0.493 4 T N 1.024 115.536 114.554 -0.071 0.000 2.909 4 T HA 0.266 4.619 4.350 0.006 0.000 0.289 4 T C -1.636 173.039 174.700 -0.043 0.000 1.005 4 T CA -1.941 60.138 62.100 -0.037 0.000 1.084 4 T CB 1.607 70.449 68.868 -0.044 0.000 0.975 4 T HN 0.310 nan 8.240 nan 0.000 0.509 5 P HA -0.379 nan 4.420 nan 0.000 0.223 5 P C 1.816 179.095 177.300 -0.034 0.000 1.073 5 P CA 2.205 65.289 63.100 -0.025 0.000 1.008 5 P CB 0.027 31.717 31.700 -0.017 0.000 0.760 6 E N 0.188 120.366 120.200 -0.036 0.000 2.031 6 E HA -0.230 4.124 4.350 0.006 0.000 0.193 6 E C 1.864 178.430 176.600 -0.056 0.000 0.994 6 E CA 1.644 58.021 56.400 -0.039 0.000 0.800 6 E CB -1.295 28.383 29.700 -0.036 0.000 0.752 6 E HN 0.387 nan 8.360 nan 0.000 0.447 7 E N 1.125 121.279 120.200 -0.076 0.000 2.033 7 E HA -0.236 4.117 4.350 0.006 0.000 0.199 7 E C 2.112 178.641 176.600 -0.118 0.000 1.011 7 E CA 1.843 58.177 56.400 -0.111 0.000 0.815 7 E CB -0.167 29.453 29.700 -0.134 0.000 0.755 7 E HN 0.086 nan 8.360 nan 0.000 0.451 8 K N 0.902 121.245 120.400 -0.095 0.000 2.052 8 K HA -0.250 4.073 4.320 0.006 0.000 0.215 8 K C 2.224 178.779 176.600 -0.074 0.000 1.053 8 K CA 2.355 58.592 56.287 -0.085 0.000 0.934 8 K CB -0.456 32.011 32.500 -0.054 0.000 0.717 8 K HN 0.195 nan 8.250 nan 0.000 0.450 9 S N -0.662 115.008 115.700 -0.049 0.000 2.377 9 S HA 0.048 4.522 4.470 0.006 0.000 0.223 9 S C 2.232 176.823 174.600 -0.014 0.000 1.030 9 S CA 0.744 58.930 58.200 -0.024 0.000 0.970 9 S CB -0.649 62.543 63.200 -0.013 0.000 0.830 9 S HN 0.368 nan 8.310 nan 0.000 0.473 10 A N 1.923 124.726 122.820 -0.029 0.000 1.892 10 A HA -0.047 4.276 4.320 0.006 0.000 0.218 10 A C 2.429 180.021 177.584 0.013 0.000 1.188 10 A CA 2.072 54.105 52.037 -0.007 0.000 0.631 10 A CB -1.421 17.560 19.000 -0.032 0.000 0.822 10 A HN 0.480 nan 8.150 nan 0.000 0.447 11 V N 0.536 120.383 119.914 -0.112 0.000 2.287 11 V HA -0.273 3.851 4.120 0.006 0.000 0.248 11 V C 2.954 179.060 176.094 0.021 0.000 1.053 11 V CA 2.566 64.699 62.300 -0.278 0.000 1.027 11 V CB -1.533 29.959 31.823 -0.551 0.000 0.646 11 V HN 0.841 nan 8.190 nan 0.000 0.447 12 T N -1.161 113.409 114.554 0.027 0.000 2.915 12 T HA -0.056 4.298 4.350 0.006 0.000 0.269 12 T C 1.942 176.772 174.700 0.216 0.000 1.071 12 T CA 1.188 63.373 62.100 0.141 0.000 1.132 12 T CB -0.445 68.462 68.868 0.065 0.000 0.878 12 T HN 0.478 nan 8.240 nan 0.000 0.479 13 A N 2.254 125.166 122.820 0.153 0.000 1.859 13 A HA 0.007 4.331 4.320 0.006 0.000 0.217 13 A C 2.437 180.136 177.584 0.191 0.000 1.198 13 A CA 1.676 53.794 52.037 0.134 0.000 0.629 13 A CB -1.103 17.949 19.000 0.087 0.000 0.830 13 A HN 0.510 nan 8.150 nan 0.000 0.446 14 L N -2.288 119.119 121.223 0.306 0.000 1.994 14 L HA -0.218 4.126 4.340 0.006 0.000 0.208 14 L C 2.618 179.796 176.870 0.513 0.000 1.071 14 L CA 1.521 56.605 54.840 0.406 0.000 0.745 14 L CB -0.622 41.886 42.059 0.749 0.000 0.892 14 L HN 0.733 nan 8.230 nan 0.000 0.431 15 W N 1.080 122.595 121.300 0.358 0.000 2.303 15 W HA -0.257 4.395 4.660 -0.013 0.000 0.287 15 W C 1.922 178.557 176.519 0.194 0.000 1.213 15 W CA 1.409 58.923 57.345 0.282 0.000 1.203 15 W CB -0.160 29.447 29.460 0.245 0.000 1.136 15 W HN 0.275 nan 8.180 nan 0.000 0.547 16 G N 0.082 109.013 108.800 0.218 0.000 2.408 16 G HA2 -0.221 3.742 3.960 0.006 0.000 0.215 16 G HA3 -0.221 3.742 3.960 0.006 0.000 0.215 16 G C 1.326 176.238 174.900 0.020 0.000 1.156 16 G CA 0.449 45.597 45.100 0.082 0.000 0.793 16 G HN 0.224 nan 8.290 nan 0.000 0.535 17 K N 0.441 120.869 120.400 0.047 0.000 2.522 17 K HA 0.205 4.528 4.320 0.006 0.000 0.194 17 K C -0.213 176.471 176.600 0.141 0.000 1.026 17 K CA -0.263 56.032 56.287 0.014 0.000 1.119 17 K CB 0.765 33.172 32.500 -0.155 0.000 0.856 17 K HN 0.112 nan 8.250 nan 0.000 0.513 18 V N 2.968 122.925 119.914 0.073 0.000 2.408 18 V HA -0.008 4.116 4.120 0.006 0.000 0.267 18 V C 0.392 176.409 176.094 -0.127 0.000 1.047 18 V CA -0.847 61.423 62.300 -0.049 0.000 0.937 18 V CB 0.597 32.121 31.823 -0.497 0.000 0.999 18 V HN 0.307 nan 8.190 nan 0.000 0.472 19 N N 4.581 123.255 118.700 -0.043 0.000 2.406 19 N HA -0.035 4.708 4.740 0.006 0.000 0.274 19 N C 1.023 176.471 175.510 -0.103 0.000 1.249 19 N CA 0.343 53.363 53.050 -0.050 0.000 0.951 19 N CB 1.431 39.916 38.487 -0.003 0.000 1.241 19 N HN 0.544 nan 8.380 nan 0.000 0.485 20 V N 3.293 123.134 119.914 -0.121 0.000 2.568 20 V HA -0.169 3.955 4.120 0.006 0.000 0.253 20 V C 0.846 176.899 176.094 -0.068 0.000 1.072 20 V CA 1.810 64.038 62.300 -0.120 0.000 1.084 20 V CB -0.129 31.640 31.823 -0.091 0.000 0.676 20 V HN 0.586 nan 8.190 nan 0.000 0.469 21 D N -0.764 119.607 120.400 -0.047 0.000 2.325 21 D HA 0.062 4.705 4.640 0.006 0.000 0.225 21 D C 1.423 177.709 176.300 -0.023 0.000 1.096 21 D CA 0.184 54.166 54.000 -0.029 0.000 0.844 21 D CB 0.565 41.351 40.800 -0.023 0.000 0.925 21 D HN 0.588 nan 8.370 nan 0.000 0.513 22 E N -0.173 120.011 120.200 -0.027 0.000 2.870 22 E HA 0.029 4.382 4.350 0.006 0.000 0.185 22 E C 2.366 178.950 176.600 -0.026 0.000 1.084 22 E CA 0.107 56.505 56.400 -0.002 0.000 1.246 22 E CB -0.078 29.650 29.700 0.047 0.000 1.382 22 E HN -0.056 nan 8.360 nan 0.000 0.492 23 V N 2.086 121.953 119.914 -0.078 0.000 2.278 23 V HA -0.280 3.843 4.120 0.006 0.000 0.251 23 V C 2.419 178.445 176.094 -0.113 0.000 1.062 23 V CA 2.436 64.635 62.300 -0.169 0.000 1.038 23 V CB -1.364 30.297 31.823 -0.270 0.000 0.646 23 V HN 0.404 nan 8.190 nan 0.000 0.447 24 G N -0.070 108.689 108.800 -0.068 0.000 2.491 24 G HA2 -0.195 3.768 3.960 0.006 0.000 0.218 24 G HA3 -0.195 3.768 3.960 0.006 0.000 0.218 24 G C 1.601 176.498 174.900 -0.006 0.000 1.180 24 G CA 1.053 46.144 45.100 -0.015 0.000 0.774 24 G HN 0.630 nan 8.290 nan 0.000 0.562 25 G N -0.018 108.777 108.800 -0.010 0.000 2.421 25 G HA2 -0.084 3.879 3.960 0.006 0.000 0.217 25 G HA3 -0.084 3.879 3.960 0.006 0.000 0.217 25 G C 1.543 176.436 174.900 -0.012 0.000 1.143 25 G CA 1.077 46.178 45.100 0.000 0.000 0.784 25 G HN 0.537 nan 8.290 nan 0.000 0.541 26 E N 0.265 120.448 120.200 -0.028 0.000 2.106 26 E HA 0.029 4.382 4.350 0.006 0.000 0.192 26 E C 2.719 179.284 176.600 -0.057 0.000 0.984 26 E CA 0.823 57.201 56.400 -0.036 0.000 0.806 26 E CB -0.130 29.548 29.700 -0.037 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.458 27 A N 1.460 124.238 122.820 -0.070 0.000 1.897 27 A HA -0.103 4.220 4.320 0.006 0.000 0.215 27 A C 2.154 179.725 177.584 -0.021 0.000 1.181 27 A CA 0.721 52.718 52.037 -0.065 0.000 0.620 27 A CB -0.568 18.383 19.000 -0.082 0.000 0.821 27 A HN 0.399 nan 8.150 nan 0.000 0.443 28 L N -0.090 121.134 121.223 0.002 0.000 2.131 28 L HA -0.097 4.247 4.340 0.006 0.000 0.210 28 L C 2.213 179.063 176.870 -0.034 0.000 1.092 28 L CA 2.159 57.005 54.840 0.010 0.000 0.759 28 L CB -1.416 40.670 42.059 0.045 0.000 0.903 28 L HN 0.405 nan 8.230 nan 0.000 0.435 29 G N -0.186 108.594 108.800 -0.032 0.000 2.424 29 G HA2 -0.227 3.737 3.960 0.006 0.000 0.214 29 G HA3 -0.227 3.737 3.960 0.006 0.000 0.214 29 G C 1.617 176.482 174.900 -0.060 0.000 1.202 29 G CA 0.254 45.328 45.100 -0.042 0.000 0.793 29 G HN 0.305 nan 8.290 nan 0.000 0.534 30 R N -0.223 120.237 120.500 -0.068 0.000 2.117 30 R HA -0.085 4.258 4.340 0.006 0.000 0.243 30 R C 2.503 178.729 176.300 -0.123 0.000 1.143 30 R CA 1.246 57.285 56.100 -0.101 0.000 0.968 30 R CB -0.709 29.525 30.300 -0.109 0.000 0.863 30 R HN 0.399 nan 8.270 nan 0.000 0.444 31 L N 1.318 122.503 121.223 -0.063 0.000 2.042 31 L HA -0.160 4.183 4.340 0.006 0.000 0.210 31 L C 2.057 178.886 176.870 -0.067 0.000 1.076 31 L CA 1.668 56.502 54.840 -0.010 0.000 0.749 31 L CB -0.332 41.767 42.059 0.065 0.000 0.893 31 L HN 0.108 nan 8.230 nan 0.000 0.432 32 L N -1.806 119.377 121.223 -0.067 0.000 2.201 32 L HA -0.143 4.200 4.340 0.006 0.000 0.212 32 L C 2.264 179.071 176.870 -0.106 0.000 1.105 32 L CA 0.554 55.355 54.840 -0.064 0.000 0.775 32 L CB -0.510 41.523 42.059 -0.044 0.000 0.913 32 L HN 0.162 nan 8.230 nan 0.000 0.440 33 V N -1.139 118.695 119.914 -0.134 0.000 2.331 33 V HA -0.138 3.985 4.120 0.006 0.000 0.242 33 V C 2.298 178.251 176.094 -0.234 0.000 1.034 33 V CA 1.039 63.252 62.300 -0.145 0.000 1.027 33 V CB 0.220 31.969 31.823 -0.123 0.000 0.667 33 V HN 0.130 nan 8.190 nan 0.000 0.457 34 V N -1.224 118.467 119.914 -0.371 0.000 2.515 34 V HA -0.134 3.989 4.120 0.006 0.000 0.250 34 V C 0.716 176.306 176.094 -0.840 0.000 1.058 34 V CA 1.362 63.285 62.300 -0.629 0.000 1.064 34 V CB -0.609 30.684 31.823 -0.884 0.000 0.675 34 V HN 0.610 nan 8.190 nan 0.000 0.461 35 Y N -1.038 119.046 120.300 -0.359 0.000 2.748 35 Y HA 0.405 4.958 4.550 0.005 0.000 0.359 35 Y C -1.752 173.683 175.900 -0.776 0.000 1.030 35 Y CA -3.337 54.281 58.100 -0.804 0.000 1.169 35 Y CB 0.349 38.186 38.460 -1.039 0.000 1.127 35 Y HN 0.137 nan 8.280 nan 0.000 0.644 36 P HA -0.248 nan 4.420 nan 0.000 0.218 36 P C 1.338 178.642 177.300 0.007 0.000 1.152 36 P CA 2.280 65.325 63.100 -0.092 0.000 0.857 36 P CB -0.062 31.659 31.700 0.035 0.000 0.787 37 W N -0.194 121.195 121.300 0.147 0.000 2.538 37 W HA -0.079 4.585 4.660 0.006 0.000 0.254 37 W C 1.345 177.989 176.519 0.209 0.000 1.249 37 W CA 1.467 58.893 57.345 0.135 0.000 1.253 37 W CB -2.428 27.100 29.460 0.113 0.000 1.130 37 W HN -0.025 nan 8.180 nan 0.000 0.618 38 T N -2.342 112.215 114.554 0.005 0.000 3.113 38 T HA -0.008 4.346 4.350 0.006 0.000 0.256 38 T C 1.500 176.440 174.700 0.399 0.000 1.131 38 T CA 0.954 63.216 62.100 0.271 0.000 1.074 38 T CB -0.305 68.618 68.868 0.092 0.000 0.944 38 T HN 0.447 nan 8.240 nan 0.000 0.516 39 Q N 0.681 120.627 119.800 0.243 0.000 2.230 39 Q HA 0.034 4.378 4.340 0.006 0.000 0.202 39 Q C 2.466 178.570 176.000 0.173 0.000 0.963 39 Q CA 0.718 56.663 55.803 0.237 0.000 0.866 39 Q CB -0.207 28.609 28.738 0.130 0.000 0.931 39 Q HN 0.576 nan 8.270 nan 0.000 0.452 40 R N 0.380 120.934 120.500 0.090 0.000 2.133 40 R HA -0.199 4.144 4.340 0.006 0.000 0.247 40 R C 1.361 177.503 176.300 -0.265 0.000 1.151 40 R CA 1.564 57.594 56.100 -0.116 0.000 0.971 40 R CB -0.196 29.960 30.300 -0.241 0.000 0.866 40 R HN 0.207 nan 8.270 nan 0.000 0.447 41 F N -0.792 119.056 119.950 -0.169 0.000 2.456 41 F HA 0.056 4.587 4.527 0.007 0.000 0.298 41 F C 0.515 175.861 175.800 -0.757 0.000 1.104 41 F CA 0.512 58.222 58.000 -0.484 0.000 1.435 41 F CB 0.255 38.834 39.000 -0.702 0.000 1.078 41 F HN -0.088 nan 8.300 nan 0.000 0.546 42 F N -0.142 119.769 119.950 -0.065 0.000 2.664 42 F HA 0.269 4.800 4.527 0.006 0.000 0.322 42 F C 1.176 176.866 175.800 -0.184 0.000 1.324 42 F CA -0.704 57.097 58.000 -0.332 0.000 1.154 42 F CB -0.440 38.198 39.000 -0.604 0.000 1.236 42 F HN -0.073 nan 8.300 nan 0.000 0.532 43 E N 0.450 120.657 120.200 0.011 0.000 2.028 43 E HA -0.176 4.178 4.350 0.006 0.000 0.191 43 E C 2.189 178.856 176.600 0.112 0.000 0.988 43 E CA 1.712 58.143 56.400 0.051 0.000 0.799 43 E CB -0.058 29.650 29.700 0.012 0.000 0.755 43 E HN 0.491 nan 8.360 nan 0.000 0.447 44 S N 0.782 116.553 115.700 0.119 0.000 2.441 44 S HA -0.175 4.299 4.470 0.006 0.000 0.242 44 S C 1.688 176.521 174.600 0.389 0.000 1.018 44 S CA 0.961 59.288 58.200 0.211 0.000 0.988 44 S CB -0.767 62.556 63.200 0.206 0.000 0.778 44 S HN 0.255 nan 8.310 nan 0.000 0.498 45 F N 2.401 122.410 119.950 0.099 0.000 2.604 45 F HA 0.241 4.770 4.527 0.005 0.000 0.298 45 F C 2.104 177.933 175.800 0.048 0.000 1.131 45 F CA -0.054 57.989 58.000 0.071 0.000 1.457 45 F CB -0.183 38.858 39.000 0.068 0.000 1.095 45 F HN 0.601 nan 8.300 nan 0.000 0.574 46 G N 0.408 109.349 108.800 0.236 0.000 2.601 46 G HA2 -0.264 3.699 3.960 0.006 0.000 0.224 46 G HA3 -0.264 3.699 3.960 0.006 0.000 0.224 46 G C -1.074 173.891 174.900 0.109 0.000 1.171 46 G CA -0.317 44.863 45.100 0.134 0.000 1.009 46 G HN 0.126 nan 8.290 nan 0.000 0.589 47 D N 1.391 121.839 120.400 0.079 0.000 2.317 47 D HA 0.561 5.204 4.640 0.006 0.000 0.252 47 D C 0.844 177.182 176.300 0.064 0.000 1.174 47 D CA 0.032 54.068 54.000 0.060 0.000 0.866 47 D CB 0.487 41.311 40.800 0.040 0.000 1.127 47 D HN 0.456 nan 8.370 nan 0.000 0.467 48 L N 3.282 124.541 121.223 0.060 0.000 3.393 48 L HA 0.119 4.463 4.340 0.006 0.000 0.319 48 L C 1.544 178.435 176.870 0.035 0.000 1.309 48 L CA -0.241 54.631 54.840 0.052 0.000 0.962 48 L CB 0.481 42.583 42.059 0.072 0.000 1.391 48 L HN 0.285 nan 8.230 nan 0.000 0.607 49 S N 0.203 115.921 115.700 0.029 0.000 2.329 49 S HA -0.044 4.430 4.470 0.006 0.000 0.215 49 S C 1.152 175.759 174.600 0.011 0.000 1.031 49 S CA 1.657 59.870 58.200 0.021 0.000 0.985 49 S CB 0.112 63.324 63.200 0.020 0.000 0.917 49 S HN 0.547 nan 8.310 nan 0.000 0.441 50 T N -0.229 114.330 114.554 0.008 0.000 2.907 50 T HA 0.478 4.832 4.350 0.006 0.000 0.284 50 T C -1.805 172.891 174.700 -0.006 0.000 1.004 50 T CA -1.766 60.334 62.100 -0.000 0.000 1.063 50 T CB 1.418 70.286 68.868 -0.000 0.000 0.992 50 T HN 0.100 nan 8.240 nan 0.000 0.483 51 P HA -0.126 nan 4.420 nan 0.000 0.218 51 P C 0.748 178.038 177.300 -0.017 0.000 1.146 51 P CA 1.145 64.231 63.100 -0.023 0.000 0.813 51 P CB 0.174 31.854 31.700 -0.033 0.000 0.778 52 D N -0.008 120.386 120.400 -0.011 0.000 2.162 52 D HA -0.033 4.610 4.640 0.006 0.000 0.203 52 D C 2.130 178.428 176.300 -0.003 0.000 0.967 52 D CA 1.154 55.149 54.000 -0.007 0.000 0.840 52 D CB -0.293 40.504 40.800 -0.006 0.000 0.972 52 D HN 0.123 nan 8.370 nan 0.000 0.482 53 A N 1.119 123.939 122.820 0.001 0.000 1.933 53 A HA -0.131 4.192 4.320 0.006 0.000 0.218 53 A C 2.542 180.133 177.584 0.012 0.000 1.175 53 A CA 1.122 53.164 52.037 0.008 0.000 0.628 53 A CB -0.677 18.332 19.000 0.014 0.000 0.814 53 A HN 0.112 nan 8.150 nan 0.000 0.444 54 V N -0.112 119.807 119.914 0.008 0.000 2.244 54 V HA -0.262 3.861 4.120 0.006 0.000 0.244 54 V C 2.569 178.664 176.094 0.002 0.000 1.042 54 V CA 1.935 64.240 62.300 0.009 0.000 1.006 54 V CB -0.727 31.093 31.823 -0.006 0.000 0.641 54 V HN 0.495 nan 8.190 nan 0.000 0.446 55 M N 0.639 120.234 119.600 -0.007 0.000 2.358 55 M HA -0.013 4.470 4.480 0.006 0.000 0.264 55 M C 1.657 177.953 176.300 -0.006 0.000 1.064 55 M CA 1.483 56.778 55.300 -0.008 0.000 1.093 55 M CB -1.384 31.211 32.600 -0.010 0.000 1.401 55 M HN 0.449 nan 8.290 nan 0.000 0.440 56 G N 0.669 109.466 108.800 -0.005 0.000 3.959 56 G HA2 0.065 4.028 3.960 0.006 0.000 0.298 56 G HA3 0.065 4.028 3.960 0.006 0.000 0.298 56 G C -0.118 174.776 174.900 -0.010 0.000 1.211 56 G CA -0.313 44.783 45.100 -0.007 0.000 1.001 56 G HN 0.297 nan 8.290 nan 0.000 0.561 57 N N 0.775 119.468 118.700 -0.012 0.000 2.479 57 N HA 0.297 5.041 4.740 0.006 0.000 0.261 57 N C -1.951 173.525 175.510 -0.056 0.000 0.979 57 N CA -1.749 51.287 53.050 -0.024 0.000 0.930 57 N CB 2.952 41.439 38.487 0.001 0.000 1.172 57 N HN -0.191 nan 8.380 nan 0.000 0.499 58 P HA -0.129 nan 4.420 nan 0.000 0.216 58 P C 0.870 178.085 177.300 -0.141 0.000 1.153 58 P CA 1.572 64.623 63.100 -0.082 0.000 0.858 58 P CB 0.490 32.148 31.700 -0.070 0.000 0.789 59 K N -0.776 119.473 120.400 -0.253 0.000 2.057 59 K HA -0.068 4.255 4.320 0.006 0.000 0.206 59 K C 2.008 178.292 176.600 -0.527 0.000 1.050 59 K CA 1.065 57.040 56.287 -0.520 0.000 0.935 59 K CB -0.889 31.072 32.500 -0.898 0.000 0.715 59 K HN -0.007 nan 8.250 nan 0.000 0.439 60 V N 2.942 122.682 119.914 -0.291 0.000 2.220 60 V HA -0.317 3.807 4.120 0.006 0.000 0.246 60 V C 2.274 178.390 176.094 0.037 0.000 1.049 60 V CA 2.226 64.531 62.300 0.009 0.000 1.003 60 V CB -0.506 31.348 31.823 0.052 0.000 0.634 60 V HN 0.437 nan 8.190 nan 0.000 0.444 61 K N 0.932 121.326 120.400 -0.009 0.000 2.283 61 K HA 0.007 4.330 4.320 0.006 0.000 0.202 61 K C 1.972 178.575 176.600 0.005 0.000 1.048 61 K CA 1.446 57.734 56.287 0.003 0.000 0.948 61 K CB -0.365 32.128 32.500 -0.011 0.000 0.742 61 K HN 0.386 nan 8.250 nan 0.000 0.458 62 A N 1.399 124.210 122.820 -0.015 0.000 1.930 62 A HA -0.137 4.186 4.320 0.006 0.000 0.215 62 A C 1.990 179.608 177.584 0.057 0.000 1.176 62 A CA 1.405 53.440 52.037 -0.004 0.000 0.632 62 A CB -0.669 18.304 19.000 -0.045 0.000 0.819 62 A HN 0.554 nan 8.150 nan 0.000 0.445 63 H N -0.512 118.561 119.070 0.005 0.000 2.403 63 H HA 0.097 4.657 4.556 0.007 0.000 0.298 63 H C 2.075 177.476 175.328 0.123 0.000 1.059 63 H CA 1.477 57.595 56.048 0.116 0.000 1.363 63 H CB -0.390 29.541 29.762 0.281 0.000 1.410 63 H HN 0.322 nan 8.280 nan 0.000 0.528 64 G N 0.464 109.323 108.800 0.099 0.000 2.450 64 G HA2 -0.322 3.641 3.960 0.006 0.000 0.220 64 G HA3 -0.322 3.641 3.960 0.006 0.000 0.220 64 G C 1.676 176.579 174.900 0.005 0.000 1.130 64 G CA 0.789 45.913 45.100 0.040 0.000 0.760 64 G HN 0.433 nan 8.290 nan 0.000 0.557 65 K N 0.449 120.850 120.400 0.001 0.000 2.209 65 K HA -0.023 4.300 4.320 0.006 0.000 0.204 65 K C 2.344 178.950 176.600 0.011 0.000 1.048 65 K CA 0.989 57.281 56.287 0.008 0.000 0.940 65 K CB -0.081 32.423 32.500 0.006 0.000 0.729 65 K HN 0.212 nan 8.250 nan 0.000 0.451 66 K N -0.063 120.310 120.400 -0.045 0.000 2.167 66 K HA -0.043 4.280 4.320 0.006 0.000 0.203 66 K C 1.890 178.484 176.600 -0.009 0.000 1.052 66 K CA 0.895 57.152 56.287 -0.049 0.000 0.956 66 K CB 0.205 32.630 32.500 -0.125 0.000 0.735 66 K HN -0.008 nan 8.250 nan 0.000 0.451 67 V N 1.932 121.836 119.914 -0.017 0.000 2.358 67 V HA -0.199 3.925 4.120 0.006 0.000 0.246 67 V C 2.214 178.512 176.094 0.341 0.000 1.047 67 V CA 1.412 63.795 62.300 0.138 0.000 1.035 67 V CB -0.369 31.561 31.823 0.179 0.000 0.658 67 V HN 0.277 nan 8.190 nan 0.000 0.452 68 L N 0.465 121.873 121.223 0.308 0.000 2.201 68 L HA -0.076 4.268 4.340 0.006 0.000 0.212 68 L C 2.574 179.692 176.870 0.413 0.000 1.105 68 L CA 1.453 56.554 54.840 0.435 0.000 0.775 68 L CB -0.971 41.228 42.059 0.234 0.000 0.913 68 L HN 0.496 nan 8.230 nan 0.000 0.440 69 G N -0.399 108.544 108.800 0.240 0.000 2.442 69 G HA2 -0.285 3.679 3.960 0.006 0.000 0.219 69 G HA3 -0.285 3.679 3.960 0.006 0.000 0.219 69 G C 1.722 176.730 174.900 0.181 0.000 1.141 69 G CA 0.789 46.000 45.100 0.185 0.000 0.763 69 G HN 0.484 nan 8.290 nan 0.000 0.554 70 A N -0.058 122.858 122.820 0.160 0.000 1.969 70 A HA 0.220 4.543 4.320 0.006 0.000 0.218 70 A C 2.125 179.771 177.584 0.103 0.000 1.169 70 A CA 1.064 53.149 52.037 0.081 0.000 0.635 70 A CB -0.390 18.653 19.000 0.072 0.000 0.810 70 A HN 0.314 nan 8.150 nan 0.000 0.445 71 F N 0.290 120.384 119.950 0.239 0.000 2.118 71 F HA -0.086 4.444 4.527 0.005 0.000 0.293 71 F C 2.816 178.689 175.800 0.122 0.000 1.102 71 F CA 1.580 59.691 58.000 0.185 0.000 1.247 71 F CB -0.472 38.624 39.000 0.159 0.000 1.017 71 F HN 0.112 nan 8.300 nan 0.000 0.475 72 S N -0.250 115.736 115.700 0.477 0.000 2.392 72 S HA -0.264 4.210 4.470 0.006 0.000 0.232 72 S C 1.790 176.499 174.600 0.182 0.000 1.041 72 S CA 1.620 60.081 58.200 0.436 0.000 1.026 72 S CB -0.450 63.047 63.200 0.495 0.000 0.845 72 S HN 0.397 nan 8.310 nan 0.000 0.465 73 D N 1.010 121.495 120.400 0.141 0.000 2.081 73 D HA -0.071 4.572 4.640 0.006 0.000 0.194 73 D C 2.236 178.562 176.300 0.044 0.000 0.986 73 D CA 1.423 55.458 54.000 0.057 0.000 0.837 73 D CB -0.630 40.161 40.800 -0.015 0.000 0.985 73 D HN 0.436 nan 8.370 nan 0.000 0.448 74 G N 0.706 109.524 108.800 0.030 0.000 2.498 74 G HA2 -0.211 3.753 3.960 0.006 0.000 0.219 74 G HA3 -0.211 3.753 3.960 0.006 0.000 0.219 74 G C 1.585 176.540 174.900 0.091 0.000 1.119 74 G CA 0.328 45.499 45.100 0.118 0.000 0.766 74 G HN 0.277 nan 8.290 nan 0.000 0.552 75 L N 0.733 121.966 121.223 0.015 0.000 2.376 75 L HA 0.348 4.691 4.340 0.006 0.000 0.219 75 L C 2.610 179.411 176.870 -0.115 0.000 1.133 75 L CA 1.446 56.230 54.840 -0.093 0.000 0.816 75 L CB -0.163 41.742 42.059 -0.255 0.000 0.933 75 L HN 0.180 nan 8.230 nan 0.000 0.449 76 A N -2.739 119.986 122.820 -0.158 0.000 2.308 76 A HA 0.113 4.436 4.320 0.006 0.000 0.217 76 A C 0.646 177.953 177.584 -0.461 0.000 1.216 76 A CA 0.079 51.934 52.037 -0.304 0.000 0.864 76 A CB -0.349 18.422 19.000 -0.382 0.000 0.902 76 A HN 0.527 nan 8.150 nan 0.000 0.499 77 H N -0.119 118.935 119.070 -0.026 0.000 2.674 77 H HA 0.282 4.844 4.556 0.010 0.000 0.235 77 H C 0.816 176.135 175.328 -0.014 0.000 1.330 77 H CA -0.362 55.668 56.048 -0.030 0.000 1.052 77 H CB -0.013 29.714 29.762 -0.059 0.000 1.954 77 H HN 0.297 nan 8.280 nan 0.000 0.566 78 L N -0.336 120.920 121.223 0.056 0.000 2.189 78 L HA -0.207 4.136 4.340 0.006 0.000 0.214 78 L C 1.662 178.557 176.870 0.041 0.000 1.097 78 L CA 1.104 55.968 54.840 0.040 0.000 0.764 78 L CB -0.071 41.989 42.059 0.001 0.000 0.900 78 L HN 0.168 nan 8.230 nan 0.000 0.436 79 D N 0.149 120.576 120.400 0.044 0.000 2.088 79 D HA -0.193 4.450 4.640 0.006 0.000 0.191 79 D C 1.294 177.606 176.300 0.021 0.000 0.992 79 D CA 1.403 55.421 54.000 0.029 0.000 0.831 79 D CB -0.407 40.412 40.800 0.031 0.000 0.973 79 D HN 0.198 nan 8.370 nan 0.000 0.447 80 N N 0.257 118.972 118.700 0.025 0.000 3.301 80 N HA 0.058 4.801 4.740 0.006 0.000 0.289 80 N C 0.383 175.901 175.510 0.013 0.000 1.343 80 N CA -0.077 52.971 53.050 -0.004 0.000 1.136 80 N CB 0.117 38.582 38.487 -0.036 0.000 1.402 80 N HN -0.092 nan 8.380 nan 0.000 0.516 81 L N 1.207 122.455 121.223 0.042 0.000 2.095 81 L HA 0.231 4.575 4.340 0.006 0.000 0.204 81 L C 1.253 178.194 176.870 0.118 0.000 1.080 81 L CA 1.435 56.345 54.840 0.116 0.000 0.759 81 L CB -0.113 42.003 42.059 0.095 0.000 0.914 81 L HN 0.193 nan 8.230 nan 0.000 0.439 82 K N -0.144 120.255 120.400 -0.001 0.000 2.668 82 K HA 0.172 4.496 4.320 0.006 0.000 0.204 82 K C 1.210 177.775 176.600 -0.058 0.000 1.016 82 K CA 0.712 56.946 56.287 -0.089 0.000 1.131 82 K CB -0.597 31.753 32.500 -0.250 0.000 0.891 82 K HN 0.401 nan 8.250 nan 0.000 0.499 83 G N -2.278 106.515 108.800 -0.012 0.000 2.800 83 G HA2 -0.062 3.902 3.960 0.006 0.000 0.180 83 G HA3 -0.062 3.902 3.960 0.006 0.000 0.180 83 G C 1.092 175.942 174.900 -0.083 0.000 1.297 83 G CA -0.230 44.847 45.100 -0.038 0.000 0.884 83 G HN 0.219 nan 8.290 nan 0.000 0.869 84 T N 1.054 115.534 114.554 -0.122 0.000 2.904 84 T HA 0.050 4.403 4.350 0.006 0.000 0.267 84 T C 1.449 175.888 174.700 -0.435 0.000 1.059 84 T CA 0.692 62.594 62.100 -0.330 0.000 1.137 84 T CB -0.257 68.337 68.868 -0.456 0.000 0.879 84 T HN 0.202 nan 8.240 nan 0.000 0.467 85 F N 1.034 120.913 119.950 -0.118 0.000 2.732 85 F HA 0.487 5.016 4.527 0.003 0.000 0.303 85 F C 2.105 177.840 175.800 -0.109 0.000 1.110 85 F CA -0.584 57.338 58.000 -0.130 0.000 1.355 85 F CB -0.601 38.286 39.000 -0.188 0.000 1.081 85 F HN 0.072 nan 8.300 nan 0.000 0.565 86 A N 0.178 123.012 122.820 0.022 0.000 1.915 86 A HA -0.283 4.040 4.320 0.006 0.000 0.220 86 A C 2.335 179.913 177.584 -0.009 0.000 1.198 86 A CA 2.804 54.842 52.037 0.003 0.000 0.647 86 A CB -1.196 17.792 19.000 -0.021 0.000 0.825 86 A HN 0.343 nan 8.150 nan 0.000 0.456 87 T N -0.047 114.497 114.554 -0.017 0.000 2.809 87 T HA 0.032 4.385 4.350 0.006 0.000 0.260 87 T C 1.785 176.497 174.700 0.021 0.000 1.039 87 T CA 1.244 63.337 62.100 -0.011 0.000 1.141 87 T CB -0.328 68.527 68.868 -0.021 0.000 0.869 87 T HN 0.366 nan 8.240 nan 0.000 0.437 88 L N 1.006 122.266 121.223 0.061 0.000 2.191 88 L HA -0.094 4.249 4.340 0.006 0.000 0.212 88 L C 2.781 179.740 176.870 0.149 0.000 1.103 88 L CA 0.734 55.670 54.840 0.159 0.000 0.769 88 L CB -0.517 41.663 42.059 0.203 0.000 0.908 88 L HN 0.280 nan 8.230 nan 0.000 0.438 89 S N 0.016 115.733 115.700 0.028 0.000 2.335 89 S HA -0.250 4.223 4.470 0.006 0.000 0.216 89 S C 1.966 176.516 174.600 -0.083 0.000 1.032 89 S CA 1.626 59.783 58.200 -0.072 0.000 1.000 89 S CB -0.111 63.037 63.200 -0.088 0.000 0.928 89 S HN 0.507 nan 8.310 nan 0.000 0.434 90 E N 0.063 120.222 120.200 -0.070 0.000 2.130 90 E HA -0.215 4.139 4.350 0.006 0.000 0.196 90 E C 2.077 178.645 176.600 -0.053 0.000 0.998 90 E CA 1.518 57.873 56.400 -0.076 0.000 0.806 90 E CB -0.313 29.357 29.700 -0.050 0.000 0.738 90 E HN 0.463 nan 8.360 nan 0.000 0.459 91 L N 0.681 121.893 121.223 -0.017 0.000 1.948 91 L HA -0.165 4.178 4.340 0.006 0.000 0.212 91 L C 2.020 178.861 176.870 -0.049 0.000 1.074 91 L CA 2.366 57.180 54.840 -0.043 0.000 0.753 91 L CB -1.008 41.023 42.059 -0.047 0.000 0.888 91 L HN 0.179 nan 8.230 nan 0.000 0.432 92 H N -1.551 117.519 119.070 0.001 0.000 2.489 92 H HA -0.103 4.456 4.556 0.006 0.000 0.293 92 H C 2.199 177.597 175.328 0.117 0.000 1.066 92 H CA 1.531 57.625 56.048 0.076 0.000 1.305 92 H CB -0.403 29.459 29.762 0.166 0.000 1.386 92 H HN 0.432 nan 8.280 nan 0.000 0.551 93 C N 0.391 119.758 119.300 0.111 0.000 2.587 93 C HA -0.060 4.403 4.460 0.006 0.000 0.282 93 C C 2.018 177.097 174.990 0.148 0.000 1.277 93 C CA 1.125 60.180 59.018 0.062 0.000 1.702 93 C CB -0.225 27.197 27.740 -0.530 0.000 2.113 93 C HN 0.758 nan 8.230 nan 0.000 0.490 94 D N -0.699 119.677 120.400 -0.040 0.000 2.433 94 D HA 0.032 4.675 4.640 0.006 0.000 0.211 94 D C 1.445 177.528 176.300 -0.361 0.000 1.114 94 D CA 0.238 54.167 54.000 -0.119 0.000 0.837 94 D CB -0.208 40.608 40.800 0.025 0.000 0.984 94 D HN 0.364 nan 8.370 nan 0.000 0.505 95 K N 0.450 120.664 120.400 -0.310 0.000 2.240 95 K HA 0.252 4.576 4.320 0.006 0.000 0.202 95 K C 2.080 178.505 176.600 -0.292 0.000 1.053 95 K CA 0.259 56.400 56.287 -0.243 0.000 0.973 95 K CB 0.485 32.908 32.500 -0.128 0.000 0.924 95 K HN 0.159 nan 8.250 nan 0.000 0.477 96 L N -0.116 120.974 121.223 -0.221 0.000 2.515 96 L HA 0.138 4.481 4.340 0.006 0.000 0.223 96 L C -0.316 176.646 176.870 0.154 0.000 1.079 96 L CA 0.058 54.881 54.840 -0.027 0.000 0.857 96 L CB -0.164 41.890 42.059 -0.008 0.000 1.050 96 L HN 0.284 nan 8.230 nan 0.000 0.476 97 H N -0.391 118.814 119.070 0.225 0.000 2.827 97 H HA -0.091 4.468 4.556 0.006 0.000 0.330 97 H C -0.574 174.925 175.328 0.285 0.000 1.236 97 H CA 0.071 56.261 56.048 0.237 0.000 1.165 97 H CB -1.962 27.895 29.762 0.158 0.000 1.532 97 H HN 0.026 nan 8.280 nan 0.000 0.434 98 V N 1.026 121.125 119.914 0.308 0.000 2.407 98 V HA 0.080 4.204 4.120 0.006 0.000 0.278 98 V C 0.988 177.066 176.094 -0.026 0.000 1.037 98 V CA -0.488 61.871 62.300 0.099 0.000 0.900 98 V CB 1.877 33.632 31.823 -0.114 0.000 0.983 98 V HN 0.386 nan 8.190 nan 0.000 0.459 99 D N 6.991 127.346 120.400 -0.075 0.000 2.425 99 D HA 0.152 4.795 4.640 0.006 0.000 0.247 99 D C -1.036 174.992 176.300 -0.453 0.000 1.147 99 D CA -1.108 52.772 54.000 -0.200 0.000 0.879 99 D CB 1.423 42.149 40.800 -0.123 0.000 1.179 99 D HN 0.296 nan 8.370 nan 0.000 0.456 100 P HA -0.226 nan 4.420 nan 0.000 0.217 100 P C 1.052 178.096 177.300 -0.428 0.000 1.148 100 P CA 0.995 63.702 63.100 -0.655 0.000 0.828 100 P CB 0.256 31.951 31.700 -0.009 0.000 0.783 101 E N 1.170 121.237 120.200 -0.222 0.000 2.187 101 E HA -0.226 4.128 4.350 0.006 0.000 0.199 101 E C 1.695 178.229 176.600 -0.110 0.000 1.004 101 E CA 1.840 58.173 56.400 -0.111 0.000 0.813 101 E CB -1.253 28.396 29.700 -0.086 0.000 0.736 101 E HN 0.355 nan 8.360 nan 0.000 0.468 102 N N -1.295 117.285 118.700 -0.200 0.000 2.381 102 N HA -0.103 4.641 4.740 0.006 0.000 0.182 102 N C 0.992 176.488 175.510 -0.024 0.000 1.025 102 N CA 0.757 53.739 53.050 -0.113 0.000 0.888 102 N CB -0.125 38.292 38.487 -0.117 0.000 0.965 102 N HN 0.148 nan 8.380 nan 0.000 0.438 103 F N 1.188 121.143 119.950 0.008 0.000 2.163 103 F HA 0.043 4.574 4.527 0.006 0.000 0.297 103 F C 2.206 178.012 175.800 0.010 0.000 1.094 103 F CA 0.638 58.631 58.000 -0.011 0.000 1.290 103 F CB -0.639 38.340 39.000 -0.037 0.000 1.017 103 F HN -0.084 nan 8.300 nan 0.000 0.483 104 R N 0.335 120.942 120.500 0.178 0.000 2.091 104 R HA -0.152 4.192 4.340 0.006 0.000 0.238 104 R C 2.242 178.585 176.300 0.072 0.000 1.136 104 R CA 1.379 57.543 56.100 0.107 0.000 0.959 104 R CB -0.776 29.560 30.300 0.061 0.000 0.856 104 R HN 0.305 nan 8.270 nan 0.000 0.437 105 L N 0.344 121.580 121.223 0.023 0.000 1.989 105 L HA -0.222 4.121 4.340 0.006 0.000 0.211 105 L C 2.475 179.391 176.870 0.076 0.000 1.071 105 L CA 1.057 55.877 54.840 -0.033 0.000 0.749 105 L CB -0.626 41.304 42.059 -0.214 0.000 0.890 105 L HN 0.213 nan 8.230 nan 0.000 0.431 106 L N 0.576 121.868 121.223 0.114 0.000 2.131 106 L HA -0.081 4.262 4.340 0.006 0.000 0.210 106 L C 2.311 179.251 176.870 0.117 0.000 1.092 106 L CA 1.962 56.886 54.840 0.139 0.000 0.759 106 L CB -0.995 41.175 42.059 0.186 0.000 0.903 106 L HN 0.150 nan 8.230 nan 0.000 0.435 107 G N -0.794 108.087 108.800 0.135 0.000 2.421 107 G HA2 -0.315 3.649 3.960 0.006 0.000 0.216 107 G HA3 -0.315 3.649 3.960 0.006 0.000 0.216 107 G C 1.452 176.383 174.900 0.050 0.000 1.171 107 G CA 1.014 46.182 45.100 0.113 0.000 0.775 107 G HN 0.578 nan 8.290 nan 0.000 0.543 108 N N 0.160 118.898 118.700 0.063 0.000 2.188 108 N HA -0.089 4.654 4.740 0.006 0.000 0.184 108 N C 2.411 177.932 175.510 0.019 0.000 1.018 108 N CA 1.232 54.313 53.050 0.051 0.000 0.858 108 N CB -0.063 38.468 38.487 0.073 0.000 0.989 108 N HN 0.320 nan 8.380 nan 0.000 0.426 109 V N -0.470 119.463 119.914 0.033 0.000 2.626 109 V HA -0.076 4.048 4.120 0.006 0.000 0.252 109 V C 1.957 177.995 176.094 -0.094 0.000 1.067 109 V CA 1.108 63.401 62.300 -0.012 0.000 1.081 109 V CB -0.787 31.051 31.823 0.026 0.000 0.686 109 V HN 0.294 nan 8.190 nan 0.000 0.468 110 L N -0.153 121.005 121.223 -0.108 0.000 2.056 110 L HA -0.088 4.255 4.340 0.006 0.000 0.207 110 L C 2.611 179.329 176.870 -0.252 0.000 1.078 110 L CA 1.670 56.389 54.840 -0.203 0.000 0.749 110 L CB -0.083 41.807 42.059 -0.280 0.000 0.901 110 L HN 0.282 nan 8.230 nan 0.000 0.433 111 V N -0.533 119.273 119.914 -0.179 0.000 2.287 111 V HA -0.367 3.756 4.120 0.006 0.000 0.248 111 V C 2.649 178.549 176.094 -0.323 0.000 1.053 111 V CA 2.042 64.225 62.300 -0.194 0.000 1.027 111 V CB -0.724 31.093 31.823 -0.010 0.000 0.646 111 V HN 0.600 nan 8.190 nan 0.000 0.447 112 C N -0.477 118.696 119.300 -0.211 0.000 2.413 112 C HA -0.122 4.342 4.460 0.006 0.000 0.277 112 C C 2.735 177.545 174.990 -0.299 0.000 1.265 112 C CA 0.975 59.859 59.018 -0.223 0.000 1.752 112 C CB -0.985 26.666 27.740 -0.149 0.000 1.998 112 C HN 0.467 nan 8.230 nan 0.000 0.489 113 V N 0.699 120.420 119.914 -0.322 0.000 2.379 113 V HA -0.179 3.944 4.120 0.006 0.000 0.245 113 V C 2.345 178.092 176.094 -0.578 0.000 1.044 113 V CA 1.637 63.711 62.300 -0.376 0.000 1.036 113 V CB -0.639 30.967 31.823 -0.362 0.000 0.664 113 V HN 0.540 nan 8.190 nan 0.000 0.453 114 L N 0.412 121.225 121.223 -0.683 0.000 2.046 114 L HA -0.159 4.185 4.340 0.006 0.000 0.208 114 L C 2.701 178.959 176.870 -1.021 0.000 1.077 114 L CA 1.690 55.968 54.840 -0.938 0.000 0.747 114 L CB -0.795 40.718 42.059 -0.909 0.000 0.896 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -1.490 120.636 122.820 -1.156 0.000 2.067 115 A HA -0.243 4.080 4.320 0.006 0.000 0.219 115 A C 2.156 179.589 177.584 -0.251 0.000 1.158 115 A CA 1.303 52.816 52.037 -0.874 0.000 0.661 115 A CB -0.889 17.706 19.000 -0.675 0.000 0.801 115 A HN 0.542 nan 8.150 nan 0.000 0.452 116 H N -1.741 117.121 119.070 -0.346 0.000 2.363 116 H HA -0.094 4.466 4.556 0.006 0.000 0.301 116 H C 1.947 177.311 175.328 0.060 0.000 1.074 116 H CA 1.576 57.549 56.048 -0.125 0.000 1.354 116 H CB 0.016 29.701 29.762 -0.127 0.000 1.397 116 H HN 0.763 nan 8.280 nan 0.000 0.516 117 H N -1.029 117.888 119.070 -0.255 0.000 2.399 117 H HA -0.012 4.546 4.556 0.003 0.000 0.300 117 H C 1.274 176.686 175.328 0.140 0.000 1.048 117 H CA 0.344 56.275 56.048 -0.195 0.000 1.370 117 H CB 0.126 29.744 29.762 -0.241 0.000 1.428 117 H HN 0.330 nan 8.280 nan 0.000 0.534 118 F N 1.673 121.647 119.950 0.041 0.000 2.725 118 F HA 0.042 4.582 4.527 0.022 0.000 0.303 118 F C 2.016 177.867 175.800 0.086 0.000 1.167 118 F CA -0.326 57.716 58.000 0.069 0.000 1.403 118 F CB -0.124 38.955 39.000 0.131 0.000 1.077 118 F HN 0.287 nan 8.300 nan 0.000 0.537 119 G N 2.122 111.060 108.800 0.230 0.000 2.850 119 G HA2 -0.439 3.524 3.960 0.006 0.000 0.353 119 G HA3 -0.439 3.524 3.960 0.006 0.000 0.353 119 G C 1.253 176.264 174.900 0.186 0.000 0.983 119 G CA 1.237 46.434 45.100 0.162 0.000 0.832 119 G HN 0.407 nan 8.290 nan 0.000 0.889 120 K N 0.915 121.404 120.400 0.147 0.000 2.444 120 K HA 0.181 4.504 4.320 0.006 0.000 0.193 120 K C 2.209 178.896 176.600 0.145 0.000 1.024 120 K CA 0.524 56.891 56.287 0.133 0.000 1.077 120 K CB 0.304 32.854 32.500 0.083 0.000 0.833 120 K HN 0.584 nan 8.250 nan 0.000 0.517 121 E N 0.038 120.345 120.200 0.179 0.000 2.358 121 E HA -0.054 4.299 4.350 0.006 0.000 0.195 121 E C -0.320 176.424 176.600 0.240 0.000 1.010 121 E CA 0.182 56.674 56.400 0.154 0.000 0.856 121 E CB 0.192 29.940 29.700 0.080 0.000 0.795 121 E HN 0.092 nan 8.360 nan 0.000 0.504 122 F N 2.676 122.724 119.950 0.162 0.000 2.619 122 F HA 0.034 4.565 4.527 0.006 0.000 0.350 122 F C 0.537 176.402 175.800 0.108 0.000 1.259 122 F CA -0.295 57.801 58.000 0.161 0.000 1.204 122 F CB -0.216 38.870 39.000 0.144 0.000 1.556 122 F HN -0.214 nan 8.300 nan 0.000 0.650 123 T N 2.191 116.708 114.554 -0.061 0.000 2.849 123 T HA 0.278 4.631 4.350 0.006 0.000 0.284 123 T C -1.679 172.936 174.700 -0.141 0.000 1.004 123 T CA -1.697 60.370 62.100 -0.054 0.000 1.021 123 T CB 1.399 70.250 68.868 -0.029 0.000 1.013 123 T HN 0.166 nan 8.240 nan 0.000 0.527 124 P HA -0.023 nan 4.420 nan 0.000 0.216 124 P C -1.503 175.746 177.300 -0.085 0.000 1.153 124 P CA 1.265 64.334 63.100 -0.051 0.000 0.858 124 P CB -1.092 30.601 31.700 -0.011 0.000 0.789 125 P HA -0.098 nan 4.420 nan 0.000 0.218 125 P C 1.438 178.669 177.300 -0.115 0.000 1.149 125 P CA 1.052 64.104 63.100 -0.080 0.000 0.817 125 P CB -0.334 31.331 31.700 -0.060 0.000 0.785 126 V N -0.334 119.473 119.914 -0.178 0.000 2.283 126 V HA -0.234 3.890 4.120 0.006 0.000 0.243 126 V C 2.652 178.583 176.094 -0.272 0.000 1.039 126 V CA 1.676 63.840 62.300 -0.226 0.000 1.016 126 V CB -1.299 30.317 31.823 -0.345 0.000 0.650 126 V HN 0.135 nan 8.190 nan 0.000 0.449 127 Q N 0.188 119.698 119.800 -0.483 0.000 2.077 127 Q HA -0.284 4.059 4.340 0.006 0.000 0.206 127 Q C 2.282 178.277 176.000 -0.007 0.000 0.989 127 Q CA 2.350 58.009 55.803 -0.240 0.000 0.853 127 Q CB -0.332 28.372 28.738 -0.057 0.000 0.907 127 Q HN 0.623 nan 8.270 nan 0.000 0.418 128 A N 0.643 123.436 122.820 -0.044 0.000 1.917 128 A HA -0.200 4.124 4.320 0.006 0.000 0.219 128 A C 2.234 179.798 177.584 -0.034 0.000 1.182 128 A CA 1.993 54.016 52.037 -0.024 0.000 0.633 128 A CB -0.938 18.036 19.000 -0.044 0.000 0.819 128 A HN 0.586 nan 8.150 nan 0.000 0.448 129 A N -1.613 121.167 122.820 -0.066 0.000 1.841 129 A HA -0.044 4.279 4.320 0.006 0.000 0.214 129 A C 2.086 179.612 177.584 -0.097 0.000 1.195 129 A CA 1.502 53.468 52.037 -0.117 0.000 0.611 129 A CB -0.905 17.991 19.000 -0.174 0.000 0.835 129 A HN 0.531 nan 8.150 nan 0.000 0.443 130 Y N 0.597 120.873 120.300 -0.039 0.000 2.256 130 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 130 Y C 2.816 178.728 175.900 0.020 0.000 1.155 130 Y CA 1.838 59.943 58.100 0.009 0.000 1.203 130 Y CB -0.113 38.410 38.460 0.104 0.000 0.980 130 Y HN 0.347 nan 8.280 nan 0.000 0.530 131 Q N 0.289 120.191 119.800 0.170 0.000 2.181 131 Q HA -0.205 4.138 4.340 0.006 0.000 0.205 131 Q C 2.022 178.066 176.000 0.073 0.000 0.980 131 Q CA 1.437 57.310 55.803 0.117 0.000 0.862 131 Q CB -0.235 28.555 28.738 0.086 0.000 0.905 131 Q HN 0.535 nan 8.270 nan 0.000 0.429 132 K N -0.135 120.284 120.400 0.032 0.000 2.062 132 K HA -0.054 4.270 4.320 0.006 0.000 0.205 132 K C 2.247 178.859 176.600 0.019 0.000 1.051 132 K CA 0.911 57.209 56.287 0.017 0.000 0.941 132 K CB -0.014 32.473 32.500 -0.022 0.000 0.719 132 K HN -0.023 nan 8.250 nan 0.000 0.440 133 V N 1.289 121.204 119.914 0.001 0.000 2.220 133 V HA -0.271 3.852 4.120 0.006 0.000 0.246 133 V C 2.321 178.455 176.094 0.065 0.000 1.049 133 V CA 1.710 64.014 62.300 0.005 0.000 1.003 133 V CB -0.516 31.285 31.823 -0.037 0.000 0.634 133 V HN 0.076 nan 8.190 nan 0.000 0.444 134 V N 0.236 120.224 119.914 0.122 0.000 2.313 134 V HA -0.378 3.745 4.120 0.006 0.000 0.253 134 V C 2.689 178.836 176.094 0.088 0.000 1.070 134 V CA 2.434 64.830 62.300 0.159 0.000 1.057 134 V CB -1.197 30.711 31.823 0.142 0.000 0.653 134 V HN 0.613 nan 8.190 nan 0.000 0.450 135 A N -0.023 122.834 122.820 0.063 0.000 1.902 135 A HA -0.094 4.230 4.320 0.006 0.000 0.217 135 A C 2.424 180.012 177.584 0.007 0.000 1.181 135 A CA 2.000 54.063 52.037 0.042 0.000 0.623 135 A CB -1.200 17.827 19.000 0.046 0.000 0.818 135 A HN 0.557 nan 8.150 nan 0.000 0.443 136 G N -0.573 108.223 108.800 -0.007 0.000 2.402 136 G HA2 -0.084 3.879 3.960 0.006 0.000 0.216 136 G HA3 -0.084 3.879 3.960 0.006 0.000 0.216 136 G C 1.491 176.307 174.900 -0.140 0.000 1.162 136 G CA 1.189 46.264 45.100 -0.042 0.000 0.777 136 G HN 0.323 nan 8.290 nan 0.000 0.539 137 V N 1.542 121.344 119.914 -0.188 0.000 2.332 137 V HA -0.177 3.947 4.120 0.006 0.000 0.248 137 V C 3.264 179.032 176.094 -0.543 0.000 1.055 137 V CA 2.141 64.144 62.300 -0.494 0.000 1.038 137 V CB -0.862 30.732 31.823 -0.381 0.000 0.651 137 V HN 0.486 nan 8.190 nan 0.000 0.450 138 A N 0.071 122.741 122.820 -0.250 0.000 1.872 138 A HA -0.197 4.126 4.320 0.006 0.000 0.214 138 A C 2.209 179.735 177.584 -0.096 0.000 1.187 138 A CA 1.560 53.495 52.037 -0.170 0.000 0.614 138 A CB -0.769 18.262 19.000 0.052 0.000 0.826 138 A HN 0.527 nan 8.150 nan 0.000 0.442 139 N N 0.738 119.423 118.700 -0.026 0.000 2.192 139 N HA -0.189 4.555 4.740 0.006 0.000 0.188 139 N C 1.798 177.336 175.510 0.047 0.000 1.013 139 N CA 1.610 54.696 53.050 0.059 0.000 0.863 139 N CB -0.258 38.250 38.487 0.036 0.000 0.990 139 N HN 0.405 nan 8.380 nan 0.000 0.430 140 A N 1.309 124.056 122.820 -0.121 0.000 1.855 140 A HA -0.043 4.280 4.320 0.006 0.000 0.215 140 A C 2.487 179.987 177.584 -0.140 0.000 1.191 140 A CA 0.865 52.817 52.037 -0.141 0.000 0.613 140 A CB -0.796 18.063 19.000 -0.236 0.000 0.829 140 A HN 0.321 nan 8.150 nan 0.000 0.442 141 L N -0.757 120.251 121.223 -0.359 0.000 2.127 141 L HA -0.190 4.153 4.340 0.006 0.000 0.211 141 L C 2.822 179.578 176.870 -0.191 0.000 1.089 141 L CA 1.018 55.587 54.840 -0.450 0.000 0.757 141 L CB -0.457 40.930 42.059 -1.121 0.000 0.899 141 L HN 0.450 nan 8.230 nan 0.000 0.434 142 A N -1.473 121.401 122.820 0.089 0.000 2.169 142 A HA -0.164 4.160 4.320 0.006 0.000 0.212 142 A C 1.926 179.471 177.584 -0.064 0.000 1.153 142 A CA 0.573 52.816 52.037 0.342 0.000 0.756 142 A CB -0.638 18.741 19.000 0.631 0.000 0.813 142 A HN 0.394 nan 8.150 nan 0.000 0.471 143 H N 0.855 119.775 119.070 -0.251 0.000 2.426 143 H HA -0.203 4.357 4.556 0.007 0.000 0.298 143 H C 1.987 176.985 175.328 -0.549 0.000 1.107 143 H CA 2.128 57.849 56.048 -0.545 0.000 1.298 143 H CB 0.006 29.692 29.762 -0.127 0.000 1.377 143 H HN 0.476 nan 8.280 nan 0.000 0.519 144 K N -0.215 119.947 120.400 -0.398 0.000 2.044 144 K HA -0.213 4.110 4.320 0.006 0.000 0.210 144 K C 1.579 177.963 176.600 -0.361 0.000 1.049 144 K CA 1.912 57.968 56.287 -0.384 0.000 0.927 144 K CB -0.713 31.533 32.500 -0.423 0.000 0.713 144 K HN 0.316 nan 8.250 nan 0.000 0.443 145 Y N 0.469 120.642 120.300 -0.211 0.000 2.034 145 Y HA -0.095 4.458 4.550 0.005 0.000 0.269 145 Y C 1.618 177.430 175.900 -0.146 0.000 1.125 145 Y CA 1.619 59.646 58.100 -0.122 0.000 1.097 145 Y CB -1.636 36.813 38.460 -0.018 0.000 0.978 145 Y HN 0.402 nan 8.280 nan 0.000 0.480 146 H N 0.000 119.160 119.070 0.149 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.065 56.048 0.027 0.000 1.023 146 H CB 0.000 29.796 29.762 0.057 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496