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 1xfs_1_B DATA FIRST_RESID 4 DATA SEQUENCE TPIDAELDLX LKRELAVPVN LVWRGLTEPE LLKKWFVPKP WSISDCRVDL DATA SEQUENCE RPGGEFYTVX QDPEGNKFPN SGCFLEVTDE KRLIWTSALV KNYRPAVPXX DATA SEQUENCE XXXXXXXXIV XTAVIELQPT SSGTRYTACA XHNTPGQRKL HEEXGFHXGW DATA SEQUENCE GTTITQLEEL LKQEK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.704 174.700 0.006 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.871 68.868 0.005 0.000 0.612 5 P HA 0.419 nan 4.420 nan 0.000 0.267 5 P C 0.235 177.542 177.300 0.011 0.000 1.205 5 P CA -0.589 62.516 63.100 0.008 0.000 0.765 5 P CB 0.338 32.042 31.700 0.006 0.000 0.828 6 I N -0.948 119.632 120.570 0.016 0.000 2.945 6 I HA 0.293 4.463 4.170 0.001 0.000 0.292 6 I C 0.060 176.190 176.117 0.022 0.000 1.093 6 I CA -0.545 60.768 61.300 0.023 0.000 1.336 6 I CB 0.660 38.681 38.000 0.035 0.000 1.435 6 I HN 0.158 nan 8.210 nan 0.000 0.593 7 D N 3.665 124.081 120.400 0.027 0.000 2.396 7 D HA 0.375 5.016 4.640 0.001 0.000 0.225 7 D C 0.898 177.217 176.300 0.031 0.000 1.121 7 D CA -0.297 53.718 54.000 0.024 0.000 0.853 7 D CB 1.708 42.522 40.800 0.024 0.000 1.043 7 D HN 0.741 nan 8.370 nan 0.000 0.500 8 A N 4.437 127.271 122.820 0.024 0.000 2.084 8 A HA -0.178 4.142 4.320 0.001 0.000 0.221 8 A C 1.767 179.362 177.584 0.018 0.000 1.161 8 A CA 1.180 53.231 52.037 0.022 0.000 0.653 8 A CB -0.142 18.866 19.000 0.013 0.000 0.802 8 A HN 0.584 nan 8.150 nan 0.000 0.457 9 E N -0.896 119.313 120.200 0.016 0.000 2.318 9 E HA 0.087 4.437 4.350 0.001 0.000 0.193 9 E C 1.406 178.014 176.600 0.013 0.000 0.998 9 E CA 0.639 57.044 56.400 0.008 0.000 0.859 9 E CB 0.092 29.795 29.700 0.005 0.000 0.812 9 E HN 0.717 nan 8.360 nan 0.000 0.492 10 L N 0.050 121.297 121.223 0.040 0.000 2.878 10 L HA 0.209 4.549 4.340 0.001 0.000 0.253 10 L C -0.154 176.823 176.870 0.177 0.000 1.135 10 L CA -0.052 54.836 54.840 0.080 0.000 0.943 10 L CB 0.600 42.704 42.059 0.075 0.000 1.307 10 L HN -0.231 nan 8.230 nan 0.000 0.545 11 D N 0.599 121.078 120.400 0.133 0.000 2.248 11 D HA 0.661 5.302 4.640 0.001 0.000 0.246 11 D C -0.378 176.019 176.300 0.161 0.000 1.027 11 D CA -0.174 53.926 54.000 0.167 0.000 0.853 11 D CB 2.815 43.672 40.800 0.095 0.000 1.243 11 D HN -0.121 nan 8.370 nan 0.000 0.462 15 K N 5.278 125.583 120.400 -0.158 0.000 2.376 15 K HA 0.837 5.157 4.320 0.001 0.000 0.257 15 K C -1.030 175.557 176.600 -0.022 0.000 0.939 15 K CA -0.822 55.430 56.287 -0.058 0.000 0.809 15 K CB 2.332 34.804 32.500 -0.046 0.000 1.121 15 K HN 0.515 nan 8.250 nan 0.000 0.425 16 R N 1.610 122.142 120.500 0.054 0.000 2.668 16 R HA 0.240 4.581 4.340 0.001 0.000 0.272 16 R C -1.087 175.242 176.300 0.048 0.000 1.019 16 R CA -1.018 55.098 56.100 0.026 0.000 0.894 16 R CB 2.082 32.369 30.300 -0.021 0.000 1.228 16 R HN 0.480 nan 8.270 nan 0.000 0.460 17 E N 3.186 123.392 120.200 0.010 0.000 2.134 17 E HA 0.314 4.665 4.350 0.001 0.000 0.278 17 E C -0.564 176.029 176.600 -0.010 0.000 0.959 17 E CA -0.437 55.970 56.400 0.012 0.000 0.783 17 E CB 1.595 31.297 29.700 0.003 0.000 1.095 17 E HN 0.358 nan 8.360 nan 0.000 0.399 18 L N 1.431 122.650 121.223 -0.007 0.000 2.296 18 L HA 0.419 4.759 4.340 0.001 0.000 0.286 18 L C 0.679 177.536 176.870 -0.022 0.000 1.023 18 L CA -0.946 53.871 54.840 -0.037 0.000 0.812 18 L CB 1.533 43.553 42.059 -0.064 0.000 1.223 18 L HN 0.499 nan 8.230 nan 0.000 0.421 19 A N 4.436 127.240 122.820 -0.027 0.000 3.033 19 A HA 0.482 4.802 4.320 0.001 0.000 0.250 19 A C -0.081 177.492 177.584 -0.019 0.000 1.633 19 A CA -0.026 52.000 52.037 -0.018 0.000 1.290 19 A CB -0.522 18.467 19.000 -0.017 0.000 1.048 19 A HN 0.410 nan 8.150 nan 0.000 0.648 20 V N 1.231 121.135 119.914 -0.017 0.000 2.971 20 V HA 0.411 4.532 4.120 0.001 0.000 0.309 20 V C -2.468 173.626 176.094 0.001 0.000 1.130 20 V CA -1.756 60.535 62.300 -0.015 0.000 0.964 20 V CB 2.851 34.654 31.823 -0.033 0.000 1.029 20 V HN 0.438 nan 8.190 nan 0.000 0.427 21 P HA 0.098 nan 4.420 nan 0.000 0.271 21 P C 0.928 178.249 177.300 0.035 0.000 1.218 21 P CA 0.323 63.434 63.100 0.018 0.000 0.780 21 P CB 1.427 33.136 31.700 0.014 0.000 0.901 22 V N 2.888 122.826 119.914 0.041 0.000 2.453 22 V HA -0.282 3.838 4.120 0.001 0.000 0.252 22 V C 2.278 178.435 176.094 0.105 0.000 1.068 22 V CA 2.598 64.939 62.300 0.070 0.000 1.070 22 V CB -1.168 30.678 31.823 0.039 0.000 0.664 22 V HN 0.654 nan 8.190 nan 0.000 0.461 23 N N 0.194 118.939 118.700 0.074 0.000 2.166 23 N HA -0.187 4.553 4.740 0.001 0.000 0.186 23 N C 1.829 177.426 175.510 0.144 0.000 1.019 23 N CA 2.051 55.164 53.050 0.105 0.000 0.856 23 N CB -0.620 37.901 38.487 0.058 0.000 0.993 23 N HN 0.520 nan 8.380 nan 0.000 0.426 24 L N 0.558 121.835 121.223 0.089 0.000 2.109 24 L HA -0.020 4.320 4.340 0.001 0.000 0.207 24 L C 2.517 179.422 176.870 0.059 0.000 1.086 24 L CA 0.527 55.404 54.840 0.062 0.000 0.760 24 L CB -0.317 41.755 42.059 0.021 0.000 0.910 24 L HN -0.036 nan 8.230 nan 0.000 0.437 25 V N -0.623 119.337 119.914 0.076 0.000 2.343 25 V HA -0.328 3.792 4.120 0.001 0.000 0.247 25 V C 2.136 178.323 176.094 0.155 0.000 1.051 25 V CA 1.934 64.273 62.300 0.066 0.000 1.036 25 V CB -0.653 31.238 31.823 0.114 0.000 0.654 25 V HN 0.636 nan 8.190 nan 0.000 0.451 26 W N 1.196 122.518 121.300 0.036 0.000 2.358 26 W HA -0.179 4.482 4.660 0.000 0.000 0.303 26 W C 2.653 179.200 176.519 0.047 0.000 1.208 26 W CA 1.739 59.116 57.345 0.053 0.000 1.274 26 W CB -0.164 29.315 29.460 0.032 0.000 1.138 26 W HN 0.198 nan 8.180 nan 0.000 0.515 27 R N -0.227 120.342 120.500 0.114 0.000 2.081 27 R HA -0.127 4.213 4.340 0.001 0.000 0.235 27 R C 2.601 178.890 176.300 -0.019 0.000 1.131 27 R CA 1.609 57.717 56.100 0.013 0.000 0.960 27 R CB -1.227 29.110 30.300 0.063 0.000 0.856 27 R HN 0.221 nan 8.270 nan 0.000 0.436 28 G N 1.006 109.806 108.800 0.000 0.000 2.442 28 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 28 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 28 G C 1.364 176.406 174.900 0.236 0.000 1.141 28 G CA 0.491 45.612 45.100 0.034 0.000 0.763 28 G HN 0.165 nan 8.290 nan 0.000 0.554 29 L N 0.784 122.067 121.223 0.100 0.000 2.492 29 L HA 0.099 4.440 4.340 0.001 0.000 0.223 29 L C 2.635 179.427 176.870 -0.130 0.000 1.132 29 L CA 1.418 56.363 54.840 0.175 0.000 0.850 29 L CB 0.115 42.223 42.059 0.081 0.000 0.966 29 L HN 0.432 nan 8.230 nan 0.000 0.454 30 T N -5.808 108.571 114.554 -0.292 0.000 2.975 30 T HA 0.168 4.518 4.350 0.001 0.000 0.261 30 T C 0.560 175.111 174.700 -0.247 0.000 0.984 30 T CA -0.364 61.487 62.100 -0.415 0.000 0.911 30 T CB 0.232 68.688 68.868 -0.687 0.000 1.127 30 T HN 0.091 nan 8.240 nan 0.000 0.514 31 E N 2.632 122.761 120.200 -0.118 0.000 2.115 31 E HA 0.271 4.621 4.350 0.001 0.000 0.282 31 E C -2.062 174.530 176.600 -0.014 0.000 0.987 31 E CA -2.471 53.897 56.400 -0.054 0.000 0.797 31 E CB 1.883 31.576 29.700 -0.011 0.000 1.086 31 E HN 0.064 nan 8.360 nan 0.000 0.397 32 P HA -0.259 nan 4.420 nan 0.000 0.216 32 P C 1.021 178.332 177.300 0.017 0.000 1.154 32 P CA 1.223 64.318 63.100 -0.008 0.000 0.865 32 P CB 0.322 32.024 31.700 0.004 0.000 0.789 33 E N -0.777 119.441 120.200 0.029 0.000 2.118 33 E HA -0.156 4.194 4.350 0.001 0.000 0.195 33 E C 2.081 178.730 176.600 0.081 0.000 0.992 33 E CA 1.105 57.533 56.400 0.046 0.000 0.804 33 E CB -0.691 29.033 29.700 0.040 0.000 0.741 33 E HN 0.337 nan 8.360 nan 0.000 0.458 34 L N 0.028 121.318 121.223 0.112 0.000 2.102 34 L HA -0.080 4.261 4.340 0.001 0.000 0.202 34 L C 2.627 179.697 176.870 0.333 0.000 1.076 34 L CA 0.400 55.368 54.840 0.214 0.000 0.761 34 L CB -0.401 41.780 42.059 0.204 0.000 0.921 34 L HN 0.074 nan 8.230 nan 0.000 0.444 35 L N 0.109 121.462 121.223 0.218 0.000 2.051 35 L HA -0.276 4.064 4.340 0.001 0.000 0.214 35 L C 2.424 179.196 176.870 -0.164 0.000 1.076 35 L CA 1.510 56.323 54.840 -0.045 0.000 0.758 35 L CB -0.512 41.447 42.059 -0.165 0.000 0.890 35 L HN 0.234 nan 8.230 nan 0.000 0.433 36 K N 0.003 120.383 120.400 -0.033 0.000 2.515 36 K HA -0.117 4.203 4.320 0.001 0.000 0.196 36 K C 1.233 177.858 176.600 0.042 0.000 1.038 36 K CA 0.769 57.047 56.287 -0.015 0.000 0.967 36 K CB 0.016 32.519 32.500 0.005 0.000 0.780 36 K HN 0.367 nan 8.250 nan 0.000 0.483 37 K N -0.498 119.972 120.400 0.116 0.000 2.387 37 K HA 0.044 4.365 4.320 0.001 0.000 0.203 37 K C 0.811 177.591 176.600 0.300 0.000 1.030 37 K CA -0.061 56.337 56.287 0.184 0.000 1.099 37 K CB 0.595 33.211 32.500 0.193 0.000 0.863 37 K HN 0.358 nan 8.250 nan 0.000 0.529 38 W N -2.225 119.156 121.300 0.134 0.000 1.637 38 W HA 0.111 4.771 4.660 0.000 0.000 0.165 38 W C 0.490 177.120 176.519 0.186 0.000 0.769 38 W CA -0.328 57.096 57.345 0.133 0.000 0.842 38 W CB -0.734 28.789 29.460 0.106 0.000 0.733 38 W HN -0.162 nan 8.180 nan 0.000 0.575 39 F N 4.263 123.602 119.950 -1.017 0.000 2.192 39 F HA -0.037 4.490 4.527 0.000 0.000 0.301 39 F C 1.070 176.653 175.800 -0.362 0.000 1.079 39 F CA 2.163 59.558 58.000 -1.008 0.000 1.303 39 F CB -0.234 38.259 39.000 -0.845 0.000 1.024 39 F HN -0.221 nan 8.300 nan 0.000 0.494 40 V N -1.971 117.862 119.914 -0.134 0.000 2.680 40 V HA 0.548 4.668 4.120 0.001 0.000 0.309 40 V C -2.740 173.367 176.094 0.021 0.000 1.052 40 V CA -2.421 59.816 62.300 -0.106 0.000 0.908 40 V CB 1.437 33.247 31.823 -0.021 0.000 1.001 40 V HN -0.114 nan 8.190 nan 0.000 0.431 41 P HA 0.254 nan 4.420 nan 0.000 0.276 41 P C -0.418 177.003 177.300 0.200 0.000 1.243 41 P CA -0.252 62.902 63.100 0.089 0.000 0.768 41 P CB 0.685 32.410 31.700 0.042 0.000 0.856 42 K N 5.148 125.651 120.400 0.171 0.000 2.230 42 K HA 0.160 4.481 4.320 0.001 0.000 0.253 42 K C -1.202 175.505 176.600 0.178 0.000 1.008 42 K CA -1.290 55.099 56.287 0.171 0.000 0.910 42 K CB -0.632 31.931 32.500 0.104 0.000 0.994 42 K HN 0.305 nan 8.250 nan 0.000 0.495 43 P HA -0.138 nan 4.420 nan 0.000 0.229 43 P C -0.551 176.748 177.300 -0.002 0.000 1.150 43 P CA 0.649 63.756 63.100 0.012 0.000 0.765 43 P CB 0.078 31.730 31.700 -0.080 0.000 0.783 44 W N 2.127 123.431 121.300 0.008 0.000 2.148 44 W HA 0.171 4.832 4.660 0.001 0.000 0.347 44 W C 1.219 177.745 176.519 0.012 0.000 1.288 44 W CA 0.562 57.913 57.345 0.010 0.000 1.252 44 W CB 0.158 29.613 29.460 -0.009 0.000 1.156 44 W HN -0.002 nan 8.180 nan 0.000 0.580 45 S N 0.796 116.644 115.700 0.247 0.000 2.671 45 S HA 0.766 5.237 4.470 0.001 0.000 0.277 45 S C -1.285 173.394 174.600 0.131 0.000 1.165 45 S CA -1.115 57.172 58.200 0.145 0.000 0.822 45 S CB 1.452 64.697 63.200 0.076 0.000 1.150 45 S HN 0.332 nan 8.310 nan 0.000 0.479 46 I N 2.456 123.068 120.570 0.071 0.000 2.411 46 I HA 0.290 4.460 4.170 0.001 0.000 0.284 46 I C 0.922 177.045 176.117 0.010 0.000 1.012 46 I CA -0.630 60.687 61.300 0.028 0.000 1.119 46 I CB 2.240 40.234 38.000 -0.011 0.000 1.261 46 I HN 0.925 nan 8.210 nan 0.000 0.448 47 S N 2.364 118.065 115.700 0.002 0.000 2.478 47 S HA 0.097 4.568 4.470 0.001 0.000 0.222 47 S C 0.331 174.931 174.600 0.000 0.000 1.008 47 S CA 0.215 58.417 58.200 0.002 0.000 0.928 47 S CB 0.111 63.311 63.200 -0.000 0.000 0.781 47 S HN 0.674 nan 8.310 nan 0.000 0.518 48 D N -0.842 119.545 120.400 -0.022 0.000 2.736 48 D HA 0.524 5.164 4.640 0.001 0.000 0.223 48 D C -1.932 174.338 176.300 -0.050 0.000 1.231 48 D CA -0.514 53.488 54.000 0.003 0.000 0.818 48 D CB 2.088 42.933 40.800 0.075 0.000 1.587 48 D HN 0.183 nan 8.370 nan 0.000 0.463 49 C N 3.591 122.899 119.300 0.013 0.000 2.811 49 C HA 0.774 5.235 4.460 0.001 0.000 0.352 49 C C -1.374 173.677 174.990 0.102 0.000 1.098 49 C CA -0.487 58.532 59.018 0.002 0.000 1.295 49 C CB 0.811 28.521 27.740 -0.049 0.000 1.758 49 C HN 0.710 nan 8.230 nan 0.000 0.488 50 R N 3.608 124.218 120.500 0.184 0.000 2.561 50 R HA 0.858 5.198 4.340 0.001 0.000 0.297 50 R C -1.679 174.737 176.300 0.194 0.000 0.969 50 R CA -0.423 55.782 56.100 0.175 0.000 0.879 50 R CB 2.198 32.617 30.300 0.198 0.000 1.178 50 R HN 0.600 nan 8.270 nan 0.000 0.445 51 V N 2.822 122.806 119.914 0.116 0.000 2.569 51 V HA 0.215 4.335 4.120 0.001 0.000 0.301 51 V C -1.246 174.874 176.094 0.044 0.000 1.044 51 V CA -0.730 61.639 62.300 0.115 0.000 0.874 51 V CB 1.941 33.739 31.823 -0.042 0.000 1.002 51 V HN 0.682 nan 8.190 nan 0.000 0.424 52 D N 4.482 124.939 120.400 0.095 0.000 2.477 52 D HA 0.243 4.883 4.640 0.001 0.000 0.239 52 D C -0.368 175.880 176.300 -0.086 0.000 1.102 52 D CA -0.439 53.570 54.000 0.016 0.000 0.901 52 D CB 1.452 42.283 40.800 0.052 0.000 1.026 52 D HN 0.355 nan 8.370 nan 0.000 0.515 53 L N 5.763 126.833 121.223 -0.255 0.000 2.400 53 L HA 0.225 4.566 4.340 0.001 0.000 0.262 53 L C 0.087 176.799 176.870 -0.263 0.000 1.309 53 L CA 0.480 55.025 54.840 -0.491 0.000 1.186 53 L CB -0.926 40.873 42.059 -0.434 0.000 1.375 53 L HN 0.461 nan 8.230 nan 0.000 0.433 54 R N 2.176 122.566 120.500 -0.182 0.000 2.709 54 R HA 0.553 4.893 4.340 0.001 0.000 0.270 54 R C -3.069 173.265 176.300 0.058 0.000 1.038 54 R CA -1.846 54.233 56.100 -0.035 0.000 0.872 54 R CB 0.321 30.613 30.300 -0.012 0.000 1.259 54 R HN -0.036 nan 8.270 nan 0.000 0.473 55 P HA 0.100 nan 4.420 nan 0.000 0.267 55 P C 0.475 177.765 177.300 -0.016 0.000 1.209 55 P CA 1.693 64.903 63.100 0.183 0.000 0.763 55 P CB 0.870 32.723 31.700 0.254 0.000 0.816 56 G N 2.210 110.822 108.800 -0.314 0.000 2.175 56 G HA2 -0.153 3.807 3.960 0.001 0.000 0.244 56 G HA3 -0.153 3.807 3.960 0.001 0.000 0.244 56 G C 0.582 175.294 174.900 -0.313 0.000 0.982 56 G CA -0.261 44.290 45.100 -0.915 0.000 0.641 56 G HN 0.866 nan 8.290 nan 0.000 0.527 57 G N 0.388 109.170 108.800 -0.030 0.000 2.444 57 G HA2 0.584 4.544 3.960 0.001 0.000 0.268 57 G HA3 0.584 4.544 3.960 0.001 0.000 0.268 57 G C 0.228 175.235 174.900 0.179 0.000 1.203 57 G CA 0.312 45.468 45.100 0.093 0.000 0.835 57 G HN 0.975 nan 8.290 nan 0.000 0.543 58 E N 0.404 120.679 120.200 0.126 0.000 2.366 58 E HA 0.344 4.694 4.350 0.001 0.000 0.266 58 E C -1.163 175.569 176.600 0.220 0.000 1.051 58 E CA -0.655 55.815 56.400 0.115 0.000 0.884 58 E CB 1.329 31.069 29.700 0.066 0.000 1.006 58 E HN 0.327 nan 8.360 nan 0.000 0.417 59 F N 3.997 123.854 119.950 -0.154 0.000 2.513 59 F HA 0.331 4.858 4.527 0.001 0.000 0.358 59 F C -1.823 173.860 175.800 -0.195 0.000 1.118 59 F CA -1.250 56.566 58.000 -0.306 0.000 1.037 59 F CB 0.905 39.354 39.000 -0.920 0.000 1.276 59 F HN 0.634 nan 8.300 nan 0.000 0.446 60 Y N 5.616 125.899 120.300 -0.029 0.000 2.393 60 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 60 Y C -0.807 174.957 175.900 -0.228 0.000 0.988 60 Y CA -0.338 57.655 58.100 -0.177 0.000 1.078 60 Y CB 1.862 40.277 38.460 -0.075 0.000 1.203 60 Y HN 0.581 nan 8.280 nan 0.000 0.453 61 T N 3.031 117.012 114.554 -0.954 0.000 2.900 61 T HA 0.794 5.144 4.350 0.001 0.000 0.303 61 T C -1.461 172.762 174.700 -0.795 0.000 1.142 61 T CA -0.700 60.944 62.100 -0.759 0.000 1.007 61 T CB 1.292 69.814 68.868 -0.578 0.000 1.156 61 T HN 0.493 nan 8.240 nan 0.000 0.490 65 D N 2.425 122.757 120.400 -0.113 0.000 2.384 65 D HA 0.427 5.067 4.640 0.001 0.000 0.250 65 D C -1.806 174.381 176.300 -0.187 0.000 1.029 65 D CA -1.768 52.046 54.000 -0.310 0.000 0.990 65 D CB 0.857 41.405 40.800 -0.420 0.000 1.175 65 D HN 0.361 nan 8.370 nan 0.000 0.532 66 P HA -0.155 nan 4.420 nan 0.000 0.226 66 P C 0.609 177.850 177.300 -0.098 0.000 1.146 66 P CA 1.000 64.027 63.100 -0.121 0.000 0.773 66 P CB 0.413 32.042 31.700 -0.118 0.000 0.772 67 E N -0.588 119.545 120.200 -0.112 0.000 2.112 67 E HA 0.024 4.375 4.350 0.001 0.000 0.190 67 E C 1.844 178.397 176.600 -0.079 0.000 0.979 67 E CA 1.420 57.768 56.400 -0.086 0.000 0.814 67 E CB -0.508 29.142 29.700 -0.084 0.000 0.762 67 E HN 0.396 nan 8.360 nan 0.000 0.460 68 G N 1.111 109.857 108.800 -0.090 0.000 2.260 68 G HA2 -0.195 3.765 3.960 0.001 0.000 0.179 68 G HA3 -0.195 3.765 3.960 0.001 0.000 0.179 68 G C -0.098 174.733 174.900 -0.115 0.000 1.002 68 G CA -0.191 44.859 45.100 -0.084 0.000 0.677 68 G HN 0.263 nan 8.290 nan 0.000 0.486 69 N N 1.337 119.948 118.700 -0.148 0.000 2.483 69 N HA 0.432 5.172 4.740 0.001 0.000 0.264 69 N C 0.045 175.334 175.510 -0.369 0.000 1.197 69 N CA 0.428 53.316 53.050 -0.269 0.000 0.927 69 N CB 0.621 38.947 38.487 -0.269 0.000 1.065 69 N HN 0.298 nan 8.380 nan 0.000 0.461 70 K N 1.676 121.798 120.400 -0.464 0.000 2.156 70 K HA 0.449 4.770 4.320 0.001 0.000 0.254 70 K C -1.114 175.102 176.600 -0.640 0.000 0.950 70 K CA -0.504 55.564 56.287 -0.366 0.000 0.849 70 K CB 1.308 33.704 32.500 -0.175 0.000 1.100 70 K HN 0.362 nan 8.250 nan 0.000 0.434 71 F N 3.030 122.997 119.950 0.029 0.000 2.771 71 F HA 0.231 4.758 4.527 0.000 0.000 0.365 71 F C -2.099 173.673 175.800 -0.047 0.000 1.169 71 F CA -2.147 55.866 58.000 0.022 0.000 1.093 71 F CB 1.306 40.356 39.000 0.083 0.000 1.363 71 F HN 0.275 nan 8.300 nan 0.000 0.496 72 P HA 0.197 nan 4.420 nan 0.000 0.271 72 P C -1.014 176.256 177.300 -0.050 0.000 1.216 72 P CA -0.196 62.886 63.100 -0.030 0.000 0.776 72 P CB 1.213 32.980 31.700 0.111 0.000 0.881 73 N N 0.424 118.994 118.700 -0.216 0.000 2.371 73 N HA 0.362 5.102 4.740 0.001 0.000 0.291 73 N C -1.280 174.110 175.510 -0.200 0.000 1.053 73 N CA -0.462 52.474 53.050 -0.190 0.000 0.870 73 N CB 1.749 40.082 38.487 -0.257 0.000 1.503 73 N HN 0.179 nan 8.380 nan 0.000 0.485 74 S N 0.167 115.822 115.700 -0.075 0.000 2.500 74 S HA 0.899 5.370 4.470 0.001 0.000 0.301 74 S C -0.107 174.444 174.600 -0.083 0.000 1.092 74 S CA -0.746 57.442 58.200 -0.020 0.000 1.030 74 S CB 1.658 64.909 63.200 0.084 0.000 1.031 74 S HN 0.626 nan 8.310 nan 0.000 0.483 75 G N -0.073 108.655 108.800 -0.120 0.000 2.949 75 G HA2 0.675 4.635 3.960 0.001 0.000 0.285 75 G HA3 0.675 4.635 3.960 0.001 0.000 0.285 75 G C -1.671 173.213 174.900 -0.028 0.000 1.395 75 G CA -0.554 44.507 45.100 -0.065 0.000 0.901 75 G HN 0.827 nan 8.290 nan 0.000 0.519 76 C N -0.520 118.791 119.300 0.019 0.000 2.686 76 C HA 0.756 5.216 4.460 0.001 0.000 0.318 76 C C -1.188 173.817 174.990 0.026 0.000 1.160 76 C CA -1.165 57.858 59.018 0.008 0.000 1.396 76 C CB -0.030 27.752 27.740 0.070 0.000 1.924 76 C HN 0.468 nan 8.230 nan 0.000 0.471 77 F N 4.919 124.969 119.950 0.168 0.000 2.399 77 F HA 0.421 4.949 4.527 0.000 0.000 0.342 77 F C 1.041 176.961 175.800 0.200 0.000 1.106 77 F CA -0.086 58.031 58.000 0.195 0.000 1.196 77 F CB 0.862 39.913 39.000 0.083 0.000 1.163 77 F HN 0.500 nan 8.300 nan 0.000 0.547 78 L N 0.441 121.918 121.223 0.424 0.000 2.577 78 L HA 0.291 4.631 4.340 0.001 0.000 0.225 78 L C 0.083 177.129 176.870 0.294 0.000 1.053 78 L CA 0.263 55.320 54.840 0.361 0.000 0.866 78 L CB 0.443 42.659 42.059 0.262 0.000 1.132 78 L HN 0.545 nan 8.230 nan 0.000 0.486 79 E N 0.496 120.868 120.200 0.285 0.000 2.321 79 E HA 0.462 4.812 4.350 0.001 0.000 0.278 79 E C -1.746 174.999 176.600 0.242 0.000 0.902 79 E CA -0.356 56.176 56.400 0.221 0.000 0.758 79 E CB 2.987 32.789 29.700 0.171 0.000 1.213 79 E HN -0.220 nan 8.360 nan 0.000 0.426 80 V N 3.479 123.511 119.914 0.196 0.000 2.398 80 V HA 0.333 4.453 4.120 0.001 0.000 0.282 80 V C -0.697 175.508 176.094 0.186 0.000 1.014 80 V CA -0.606 61.835 62.300 0.235 0.000 0.838 80 V CB 1.657 33.561 31.823 0.136 0.000 1.018 80 V HN 0.706 nan 8.190 nan 0.000 0.432 81 T N 2.735 117.394 114.554 0.175 0.000 2.963 81 T HA 0.216 4.567 4.350 0.001 0.000 0.343 81 T C -0.208 174.299 174.700 -0.322 0.000 1.146 81 T CA -0.326 61.761 62.100 -0.021 0.000 1.016 81 T CB 0.616 69.481 68.868 -0.005 0.000 1.046 81 T HN 0.773 nan 8.240 nan 0.000 0.496 82 D N 3.324 123.468 120.400 -0.427 0.000 2.982 82 D HA -0.119 4.521 4.640 0.001 0.000 0.222 82 D C 0.730 176.332 176.300 -1.163 0.000 1.124 82 D CA 1.164 54.604 54.000 -0.933 0.000 0.810 82 D CB 0.202 40.728 40.800 -0.456 0.000 1.152 82 D HN 0.668 nan 8.370 nan 0.000 0.538 83 E N 0.913 119.842 120.200 -2.118 0.000 2.883 83 E HA -0.367 3.983 4.350 0.001 0.000 0.271 83 E C 0.641 176.997 176.600 -0.406 0.000 1.049 83 E CA 1.033 56.866 56.400 -0.946 0.000 0.817 83 E CB -0.552 28.839 29.700 -0.515 0.000 1.407 83 E HN 0.511 nan 8.360 nan 0.000 0.434 84 K N 0.193 120.354 120.400 -0.399 0.000 2.585 84 K HA 0.253 4.573 4.320 0.001 0.000 0.198 84 K C 0.124 176.745 176.600 0.035 0.000 1.403 84 K CA 0.354 56.569 56.287 -0.120 0.000 1.021 84 K CB 0.972 33.391 32.500 -0.136 0.000 1.558 84 K HN 0.038 nan 8.250 nan 0.000 0.524 85 R N 0.424 120.986 120.500 0.105 0.000 2.566 85 R HA 0.435 4.775 4.340 0.001 0.000 0.271 85 R C -2.203 174.326 176.300 0.381 0.000 1.071 85 R CA -0.756 55.472 56.100 0.214 0.000 0.915 85 R CB 1.376 31.745 30.300 0.115 0.000 1.228 85 R HN 0.083 nan 8.270 nan 0.000 0.449 86 L N 5.493 126.937 121.223 0.369 0.000 2.438 86 L HA 0.625 4.965 4.340 0.001 0.000 0.270 86 L C -1.649 175.407 176.870 0.310 0.000 0.972 86 L CA -0.358 54.712 54.840 0.383 0.000 0.831 86 L CB 1.929 44.196 42.059 0.347 0.000 1.273 86 L HN 0.630 nan 8.230 nan 0.000 0.405 87 I N 5.569 126.336 120.570 0.328 0.000 2.499 87 I HA 0.523 4.694 4.170 0.001 0.000 0.288 87 I C -1.168 175.159 176.117 0.349 0.000 1.048 87 I CA -0.482 60.947 61.300 0.215 0.000 1.062 87 I CB 1.522 39.607 38.000 0.142 0.000 1.238 87 I HN 0.686 nan 8.210 nan 0.000 0.426 88 W N 3.775 125.170 121.300 0.159 0.000 3.029 88 W HA 0.769 5.429 4.660 0.000 0.000 0.339 88 W C -1.553 174.984 176.519 0.030 0.000 1.198 88 W CA -1.051 56.320 57.345 0.043 0.000 1.148 88 W CB 1.549 30.916 29.460 -0.155 0.000 1.451 88 W HN 0.430 nan 8.180 nan 0.000 0.564 89 T N -0.018 114.757 114.554 0.367 0.000 2.900 89 T HA 0.317 4.667 4.350 0.001 0.000 0.303 89 T C 0.360 175.241 174.700 0.302 0.000 1.142 89 T CA 0.042 62.250 62.100 0.179 0.000 1.007 89 T CB 1.594 70.505 68.868 0.072 0.000 1.156 89 T HN 0.526 nan 8.240 nan 0.000 0.490 90 S N 1.347 117.159 115.700 0.188 0.000 2.540 90 S HA 0.340 4.810 4.470 0.001 0.000 0.218 90 S C 1.736 176.367 174.600 0.052 0.000 0.977 90 S CA 0.282 58.561 58.200 0.132 0.000 0.918 90 S CB 0.155 63.423 63.200 0.114 0.000 0.806 90 S HN 0.791 nan 8.310 nan 0.000 0.496 91 A N 1.138 123.983 122.820 0.041 0.000 2.169 91 A HA 0.553 4.874 4.320 0.001 0.000 0.212 91 A C 0.613 178.226 177.584 0.048 0.000 1.153 91 A CA 0.216 52.269 52.037 0.026 0.000 0.756 91 A CB -0.147 18.858 19.000 0.009 0.000 0.813 91 A HN 0.560 nan 8.150 nan 0.000 0.471 92 L N -0.647 120.621 121.223 0.075 0.000 2.350 92 L HA 0.616 4.956 4.340 0.001 0.000 0.260 92 L C -0.186 176.731 176.870 0.078 0.000 1.015 92 L CA -1.135 53.760 54.840 0.093 0.000 0.821 92 L CB 2.183 44.334 42.059 0.152 0.000 1.370 92 L HN 0.112 nan 8.230 nan 0.000 0.416 93 V N -1.847 118.106 119.914 0.064 0.000 3.221 93 V HA 0.507 4.627 4.120 0.001 0.000 0.305 93 V C -0.036 176.071 176.094 0.021 0.000 1.263 93 V CA -1.205 61.117 62.300 0.037 0.000 1.048 93 V CB 1.339 33.179 31.823 0.028 0.000 1.203 93 V HN 0.724 nan 8.190 nan 0.000 0.476 94 K N 1.253 121.654 120.400 0.001 0.000 2.543 94 K HA -0.102 4.218 4.320 0.001 0.000 0.279 94 K C 0.375 176.949 176.600 -0.045 0.000 1.001 94 K CA 1.350 57.621 56.287 -0.027 0.000 1.088 94 K CB -0.417 32.070 32.500 -0.023 0.000 0.863 94 K HN 0.891 nan 8.250 nan 0.000 0.488 95 N N 3.153 121.774 118.700 -0.130 0.000 2.741 95 N HA -0.238 4.502 4.740 0.001 0.000 0.250 95 N C -0.833 174.665 175.510 -0.019 0.000 1.115 95 N CA 1.465 54.427 53.050 -0.147 0.000 0.724 95 N CB -1.440 37.029 38.487 -0.029 0.000 1.090 95 N HN 0.782 nan 8.380 nan 0.000 0.558 96 Y N -3.033 117.300 120.300 0.055 0.000 4.668 96 Y HA -0.290 4.261 4.550 0.001 0.000 0.234 96 Y C 1.047 176.969 175.900 0.037 0.000 1.056 96 Y CA 1.086 59.216 58.100 0.050 0.000 2.025 96 Y CB -2.092 36.397 38.460 0.048 0.000 1.613 96 Y HN 0.342 nan 8.280 nan 0.000 0.653 97 R N 2.147 122.734 120.500 0.144 0.000 2.537 97 R HA 0.242 4.582 4.340 0.001 0.000 0.280 97 R C -2.470 173.880 176.300 0.082 0.000 1.058 97 R CA -1.287 54.870 56.100 0.095 0.000 1.057 97 R CB 0.509 30.843 30.300 0.057 0.000 0.973 97 R HN -0.123 nan 8.270 nan 0.000 0.438 98 P HA -0.016 nan 4.420 nan 0.000 0.266 98 P C -1.053 176.272 177.300 0.040 0.000 1.195 98 P CA 0.195 63.325 63.100 0.051 0.000 0.768 98 P CB 0.996 32.718 31.700 0.037 0.000 0.838 99 A N 3.382 126.223 122.820 0.036 0.000 2.406 99 A HA 0.233 4.553 4.320 0.001 0.000 0.243 99 A C -0.029 177.567 177.584 0.020 0.000 1.082 99 A CA -0.335 51.718 52.037 0.027 0.000 0.786 99 A CB -0.035 18.979 19.000 0.023 0.000 1.029 99 A HN 0.392 nan 8.150 nan 0.000 0.495 100 V N 3.887 123.811 119.914 0.017 0.000 2.521 100 V HA 0.206 4.327 4.120 0.001 0.000 0.286 100 V C -0.890 175.210 176.094 0.010 0.000 1.034 100 V CA -0.791 61.518 62.300 0.014 0.000 1.045 100 V CB -0.023 31.809 31.823 0.015 0.000 0.974 100 V HN 0.998 nan 8.190 nan 0.000 0.480 116 A N 2.680 125.023 122.820 -0.796 0.000 2.292 116 A HA 0.838 5.158 4.320 0.001 0.000 0.319 116 A C -0.420 176.925 177.584 -0.398 0.000 1.206 116 A CA -0.556 51.044 52.037 -0.729 0.000 0.835 116 A CB 0.770 18.978 19.000 -1.321 0.000 1.164 116 A HN 0.690 nan 8.150 nan 0.000 0.505 117 V N 4.417 124.237 119.914 -0.156 0.000 2.407 117 V HA 0.399 4.520 4.120 0.001 0.000 0.291 117 V C -0.476 175.631 176.094 0.022 0.000 1.018 117 V CA -0.090 62.188 62.300 -0.038 0.000 0.842 117 V CB 1.120 32.930 31.823 -0.022 0.000 0.996 117 V HN 0.756 nan 8.190 nan 0.000 0.426 118 I N 4.437 125.049 120.570 0.069 0.000 2.406 118 I HA 0.529 4.699 4.170 0.001 0.000 0.290 118 I C -0.171 175.970 176.117 0.041 0.000 0.999 118 I CA -0.380 60.939 61.300 0.032 0.000 1.124 118 I CB 1.959 40.059 38.000 0.168 0.000 1.289 118 I HN 0.579 nan 8.210 nan 0.000 0.441 119 E N 6.792 126.958 120.200 -0.057 0.000 2.222 119 E HA 0.655 5.005 4.350 0.001 0.000 0.267 119 E C -1.326 175.263 176.600 -0.018 0.000 0.884 119 E CA -0.777 55.621 56.400 -0.002 0.000 0.764 119 E CB 2.951 32.644 29.700 -0.013 0.000 1.169 119 E HN 0.411 nan 8.360 nan 0.000 0.413 120 L N 2.186 123.440 121.223 0.052 0.000 2.346 120 L HA 0.509 4.849 4.340 0.001 0.000 0.274 120 L C -0.616 176.276 176.870 0.036 0.000 1.007 120 L CA -0.985 53.898 54.840 0.073 0.000 0.818 120 L CB 1.752 43.901 42.059 0.150 0.000 1.284 120 L HN 0.388 nan 8.230 nan 0.000 0.424 121 Q N 3.674 123.496 119.800 0.036 0.000 2.275 121 Q HA 0.467 4.807 4.340 0.001 0.000 0.266 121 Q C -2.739 173.273 176.000 0.021 0.000 1.002 121 Q CA -1.725 54.088 55.803 0.017 0.000 0.761 121 Q CB 2.564 31.308 28.738 0.009 0.000 1.255 121 Q HN 0.155 nan 8.270 nan 0.000 0.446 122 P HA 0.162 nan 4.420 nan 0.000 0.268 122 P C -0.834 176.470 177.300 0.008 0.000 1.205 122 P CA 0.101 63.208 63.100 0.011 0.000 0.771 122 P CB 0.924 32.624 31.700 0.000 0.000 0.858 123 T N -2.175 112.384 114.554 0.009 0.000 2.883 123 T HA 0.334 4.685 4.350 0.001 0.000 0.284 123 T C 1.336 176.038 174.700 0.003 0.000 1.041 123 T CA -0.062 62.041 62.100 0.006 0.000 1.007 123 T CB 0.852 69.724 68.868 0.008 0.000 1.220 123 T HN 0.246 nan 8.240 nan 0.000 0.552 124 S N 0.388 116.089 115.700 0.001 0.000 2.402 124 S HA -0.108 4.362 4.470 0.001 0.000 0.229 124 S C 1.987 176.587 174.600 0.000 0.000 1.021 124 S CA 1.329 59.529 58.200 -0.000 0.000 0.974 124 S CB -1.007 62.193 63.200 -0.001 0.000 0.800 124 S HN 0.994 nan 8.310 nan 0.000 0.484 125 S N -0.096 115.605 115.700 0.001 0.000 2.497 125 S HA 0.616 5.087 4.470 0.001 0.000 0.218 125 S C 1.018 175.619 174.600 0.000 0.000 1.023 125 S CA 0.217 58.417 58.200 -0.000 0.000 0.913 125 S CB 0.277 63.476 63.200 -0.001 0.000 0.800 125 S HN 0.865 nan 8.310 nan 0.000 0.505 126 G N 0.179 108.981 108.800 0.004 0.000 2.818 126 G HA2 0.478 4.438 3.960 0.001 0.000 0.109 126 G HA3 0.478 4.438 3.960 0.001 0.000 0.109 126 G C -1.537 173.373 174.900 0.016 0.000 1.206 126 G CA -0.038 45.066 45.100 0.006 0.000 1.243 126 G HN 0.268 nan 8.290 nan 0.000 0.609 127 T N 0.591 115.161 114.554 0.025 0.000 2.921 127 T HA 0.555 4.906 4.350 0.001 0.000 0.297 127 T C -0.520 174.219 174.700 0.065 0.000 1.013 127 T CA -0.558 61.570 62.100 0.047 0.000 0.990 127 T CB 2.206 71.115 68.868 0.068 0.000 1.023 127 T HN 0.603 nan 8.240 nan 0.000 0.447 128 R N 2.609 123.146 120.500 0.062 0.000 2.267 128 R HA 0.314 4.655 4.340 0.001 0.000 0.319 128 R C -1.314 175.054 176.300 0.113 0.000 1.067 128 R CA -0.455 55.686 56.100 0.068 0.000 0.936 128 R CB 0.302 30.622 30.300 0.033 0.000 1.006 128 R HN 0.719 nan 8.270 nan 0.000 0.452 129 Y N 3.577 123.874 120.300 -0.005 0.000 2.342 129 Y HA 0.298 4.848 4.550 0.001 0.000 0.338 129 Y C -1.156 174.740 175.900 -0.008 0.000 0.965 129 Y CA -0.228 57.876 58.100 0.008 0.000 1.159 129 Y CB 1.636 40.089 38.460 -0.012 0.000 1.157 129 Y HN 0.533 nan 8.280 nan 0.000 0.486 130 T N 6.074 120.391 114.554 -0.394 0.000 2.847 130 T HA 0.769 5.119 4.350 0.001 0.000 0.291 130 T C -0.912 173.552 174.700 -0.392 0.000 0.998 130 T CA -0.574 61.352 62.100 -0.290 0.000 0.967 130 T CB 0.808 69.601 68.868 -0.125 0.000 0.954 130 T HN 0.747 nan 8.240 nan 0.000 0.441 131 A N 1.774 124.416 122.820 -0.296 0.000 2.371 131 A HA 0.788 5.109 4.320 0.001 0.000 0.311 131 A C -0.373 177.383 177.584 0.288 0.000 1.068 131 A CA -0.787 51.248 52.037 -0.005 0.000 0.744 131 A CB 1.136 20.279 19.000 0.238 0.000 1.239 131 A HN 0.960 nan 8.150 nan 0.000 0.435 132 C N 2.172 121.638 119.300 0.276 0.000 2.498 132 C HA 0.906 5.366 4.460 0.001 0.000 0.316 132 C C 0.479 175.531 174.990 0.103 0.000 1.209 132 C CA 0.396 59.576 59.018 0.270 0.000 1.518 132 C CB 0.460 28.265 27.740 0.108 0.000 2.147 132 C HN 1.407 nan 8.230 nan 0.000 0.483 136 N N -0.433 118.324 118.700 0.095 0.000 2.368 136 N HA 0.017 4.757 4.740 0.001 0.000 0.176 136 N C 0.193 175.729 175.510 0.044 0.000 1.021 136 N CA 1.144 54.220 53.050 0.044 0.000 0.888 136 N CB 0.498 38.997 38.487 0.021 0.000 0.995 136 N HN 0.663 nan 8.380 nan 0.000 0.437 137 T N -5.168 109.418 114.554 0.054 0.000 2.883 137 T HA 0.455 4.805 4.350 0.001 0.000 0.301 137 T C -2.473 172.233 174.700 0.010 0.000 1.158 137 T CA -1.785 60.331 62.100 0.025 0.000 1.007 137 T CB 2.339 71.214 68.868 0.012 0.000 1.186 137 T HN -0.347 nan 8.240 nan 0.000 0.499 138 P HA 0.026 nan 4.420 nan 0.000 0.216 138 P C 1.833 179.104 177.300 -0.048 0.000 1.150 138 P CA 1.466 64.549 63.100 -0.028 0.000 0.837 138 P CB -0.346 31.343 31.700 -0.019 0.000 0.786 139 G N -0.201 108.580 108.800 -0.031 0.000 2.440 139 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 139 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 139 G C 1.619 176.490 174.900 -0.048 0.000 1.154 139 G CA 0.588 45.668 45.100 -0.033 0.000 0.767 139 G HN 0.253 nan 8.290 nan 0.000 0.552 140 Q N -0.286 119.488 119.800 -0.044 0.000 2.119 140 Q HA -0.051 4.289 4.340 0.001 0.000 0.201 140 Q C 2.652 178.535 176.000 -0.194 0.000 0.972 140 Q CA 0.711 56.484 55.803 -0.049 0.000 0.847 140 Q CB -0.259 28.496 28.738 0.028 0.000 0.903 140 Q HN 0.411 nan 8.270 nan 0.000 0.433 141 R N 1.724 122.034 120.500 -0.315 0.000 2.081 141 R HA -0.128 4.212 4.340 0.001 0.000 0.235 141 R C 1.763 177.874 176.300 -0.315 0.000 1.131 141 R CA 1.468 57.197 56.100 -0.618 0.000 0.960 141 R CB -0.020 30.073 30.300 -0.346 0.000 0.856 141 R HN 0.154 nan 8.270 nan 0.000 0.436 142 K N 0.353 120.654 120.400 -0.164 0.000 2.057 142 K HA -0.081 4.239 4.320 0.001 0.000 0.207 142 K C 2.284 178.846 176.600 -0.063 0.000 1.049 142 K CA 1.407 57.636 56.287 -0.098 0.000 0.931 142 K CB -0.177 32.285 32.500 -0.063 0.000 0.714 142 K HN 0.179 nan 8.250 nan 0.000 0.440 143 L N -0.055 121.140 121.223 -0.046 0.000 2.083 143 L HA -0.207 4.134 4.340 0.001 0.000 0.209 143 L C 2.626 179.524 176.870 0.047 0.000 1.083 143 L CA 1.308 56.149 54.840 0.002 0.000 0.752 143 L CB -0.488 41.569 42.059 -0.003 0.000 0.899 143 L HN 0.383 nan 8.230 nan 0.000 0.433 144 H N -0.224 118.773 119.070 -0.121 0.000 2.363 144 H HA -0.197 4.359 4.556 0.000 0.000 0.301 144 H C 2.274 177.560 175.328 -0.070 0.000 1.074 144 H CA 1.466 57.458 56.048 -0.094 0.000 1.354 144 H CB 0.468 30.182 29.762 -0.079 0.000 1.397 144 H HN 0.347 nan 8.280 nan 0.000 0.516 145 E N 0.841 120.980 120.200 -0.101 0.000 2.106 145 E HA -0.131 4.219 4.350 0.001 0.000 0.192 145 E C 1.047 177.615 176.600 -0.052 0.000 0.984 145 E CA 0.498 56.827 56.400 -0.119 0.000 0.806 145 E CB 0.130 29.768 29.700 -0.104 0.000 0.750 145 E HN 0.483 nan 8.360 nan 0.000 0.458 149 F N 2.841 122.736 119.950 -0.092 0.000 2.206 149 F HA 0.309 4.836 4.527 0.000 0.000 0.298 149 F C 1.658 177.423 175.800 -0.059 0.000 1.090 149 F CA 0.580 58.522 58.000 -0.097 0.000 1.323 149 F CB -0.098 38.799 39.000 -0.171 0.000 1.028 149 F HN 0.047 nan 8.300 nan 0.000 0.492 153 W N 2.658 123.941 121.300 -0.028 0.000 2.342 153 W HA 0.096 4.756 4.660 0.000 0.000 0.297 153 W C 2.154 178.702 176.519 0.049 0.000 1.213 153 W CA 2.315 59.663 57.345 0.006 0.000 1.251 153 W CB -0.624 28.837 29.460 0.001 0.000 1.136 153 W HN 0.202 nan 8.180 nan 0.000 0.526 154 G N -1.365 107.522 108.800 0.144 0.000 2.430 154 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 154 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 154 G C 1.480 176.401 174.900 0.036 0.000 1.146 154 G CA 1.385 46.487 45.100 0.004 0.000 0.793 154 G HN 0.246 nan 8.290 nan 0.000 0.537 155 T N 1.406 116.004 114.554 0.074 0.000 2.777 155 T HA -0.150 4.201 4.350 0.001 0.000 0.266 155 T C 2.845 177.611 174.700 0.110 0.000 1.040 155 T CA 2.063 64.205 62.100 0.070 0.000 1.141 155 T CB -0.558 68.346 68.868 0.060 0.000 0.868 155 T HN 0.558 nan 8.240 nan 0.000 0.444 156 T N 1.266 115.919 114.554 0.166 0.000 2.833 156 T HA -0.039 4.311 4.350 0.001 0.000 0.269 156 T C 1.915 176.822 174.700 0.346 0.000 1.054 156 T CA 0.617 62.892 62.100 0.291 0.000 1.135 156 T CB -0.432 68.612 68.868 0.294 0.000 0.869 156 T HN 0.201 nan 8.240 nan 0.000 0.466 157 I N 2.140 122.796 120.570 0.143 0.000 2.315 157 I HA -0.081 4.089 4.170 0.001 0.000 0.248 157 I C 2.652 178.702 176.117 -0.112 0.000 1.117 157 I CA 1.176 62.418 61.300 -0.097 0.000 1.404 157 I CB -1.918 35.947 38.000 -0.226 0.000 1.071 157 I HN 0.321 nan 8.210 nan 0.000 0.419 158 T N 0.754 115.290 114.554 -0.030 0.000 2.746 158 T HA -0.189 4.162 4.350 0.001 0.000 0.267 158 T C 1.917 176.614 174.700 -0.005 0.000 1.039 158 T CA 1.242 63.326 62.100 -0.027 0.000 1.142 158 T CB -0.173 68.696 68.868 0.001 0.000 0.866 158 T HN 0.402 nan 8.240 nan 0.000 0.444 159 Q N 0.130 119.970 119.800 0.066 0.000 2.124 159 Q HA -0.036 4.304 4.340 0.001 0.000 0.202 159 Q C 2.320 178.358 176.000 0.063 0.000 0.977 159 Q CA 0.934 56.806 55.803 0.116 0.000 0.850 159 Q CB -0.321 28.556 28.738 0.231 0.000 0.901 159 Q HN 0.326 nan 8.270 nan 0.000 0.429 160 L N 1.183 122.368 121.223 -0.063 0.000 1.994 160 L HA -0.206 4.134 4.340 0.001 0.000 0.208 160 L C 2.176 178.856 176.870 -0.317 0.000 1.071 160 L CA 2.015 56.571 54.840 -0.474 0.000 0.745 160 L CB -0.550 40.861 42.059 -1.079 0.000 0.892 160 L HN 0.184 nan 8.230 nan 0.000 0.431 161 E N -0.821 119.237 120.200 -0.237 0.000 2.058 161 E HA -0.318 4.032 4.350 0.001 0.000 0.194 161 E C 2.087 178.631 176.600 -0.094 0.000 0.997 161 E CA 1.417 57.722 56.400 -0.159 0.000 0.801 161 E CB -0.111 29.514 29.700 -0.125 0.000 0.746 161 E HN 0.559 nan 8.360 nan 0.000 0.450 162 E N 0.483 120.647 120.200 -0.060 0.000 2.110 162 E HA -0.187 4.163 4.350 0.001 0.000 0.193 162 E C 1.973 178.563 176.600 -0.016 0.000 0.988 162 E CA 0.863 57.249 56.400 -0.024 0.000 0.804 162 E CB -0.363 29.338 29.700 0.001 0.000 0.745 162 E HN 0.315 nan 8.360 nan 0.000 0.458 163 L N 0.027 121.239 121.223 -0.018 0.000 2.027 163 L HA -0.050 4.290 4.340 0.001 0.000 0.206 163 L C 2.162 179.020 176.870 -0.020 0.000 1.074 163 L CA 1.605 56.447 54.840 0.004 0.000 0.745 163 L CB -0.428 41.652 42.059 0.034 0.000 0.898 163 L HN 0.242 nan 8.230 nan 0.000 0.433 164 L N -0.752 120.432 121.223 -0.065 0.000 2.201 164 L HA -0.193 4.147 4.340 0.001 0.000 0.212 164 L C 2.406 179.258 176.870 -0.030 0.000 1.105 164 L CA 1.113 55.919 54.840 -0.056 0.000 0.775 164 L CB -0.574 41.430 42.059 -0.093 0.000 0.913 164 L HN 0.272 nan 8.230 nan 0.000 0.440 165 K N -0.470 119.912 120.400 -0.029 0.000 2.283 165 K HA -0.116 4.204 4.320 0.001 0.000 0.202 165 K C 1.951 178.548 176.600 -0.005 0.000 1.048 165 K CA 0.636 56.913 56.287 -0.017 0.000 0.948 165 K CB 0.090 32.580 32.500 -0.017 0.000 0.742 165 K HN 0.272 nan 8.250 nan 0.000 0.458 166 Q N 0.369 120.169 119.800 -0.001 0.000 2.424 166 Q HA -0.033 4.307 4.340 0.001 0.000 0.204 166 Q C 1.359 177.365 176.000 0.010 0.000 0.933 166 Q CA 0.569 56.377 55.803 0.008 0.000 0.929 166 Q CB 0.426 29.173 28.738 0.015 0.000 1.037 166 Q HN 0.232 nan 8.270 nan 0.000 0.511 167 E N 1.384 121.588 120.200 0.007 0.000 2.209 167 E HA -0.117 4.233 4.350 0.001 0.000 0.196 167 E C 0.693 177.300 176.600 0.011 0.000 0.993 167 E CA 0.949 57.355 56.400 0.011 0.000 0.819 167 E CB 0.239 29.944 29.700 0.009 0.000 0.745 167 E HN 0.337 nan 8.360 nan 0.000 0.477 168 K N 0.000 120.405 120.400 0.008 0.000 2.780 168 K HA 0.000 4.320 4.320 0.001 0.000 0.191 168 K CA 0.000 56.291 56.287 0.008 0.000 0.838 168 K CB 0.000 32.504 32.500 0.006 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543