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 1mcr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.704 31.700 0.008 0.000 0.726 2 S N -0.890 114.823 115.700 0.022 0.000 3.608 2 S HA 0.660 5.130 4.470 0.000 0.000 0.234 2 S C 0.130 174.762 174.600 0.054 0.000 1.077 2 S CA 0.549 58.764 58.200 0.025 0.000 0.827 2 S CB 0.617 63.825 63.200 0.013 0.000 0.964 2 S HN 0.762 nan 8.310 nan 0.000 0.547 3 A N 0.832 123.682 122.820 0.050 0.000 2.384 3 A HA 0.870 5.190 4.320 0.000 0.000 0.312 3 A C -1.659 175.955 177.584 0.049 0.000 1.113 3 A CA -0.376 51.698 52.037 0.062 0.000 0.779 3 A CB 0.987 20.018 19.000 0.051 0.000 1.307 3 A HN 0.271 nan 8.150 nan 0.000 0.436 4 L N 0.105 121.355 121.223 0.046 0.000 2.388 4 L HA 0.513 4.853 4.340 0.000 0.000 0.264 4 L C 0.001 176.885 176.870 0.022 0.000 0.998 4 L CA -0.211 54.642 54.840 0.021 0.000 0.817 4 L CB 2.601 44.653 42.059 -0.011 0.000 1.338 4 L HN 0.739 nan 8.230 nan 0.000 0.414 5 T N 1.405 115.972 114.554 0.021 0.000 2.794 5 T HA 0.519 4.869 4.350 0.000 0.000 0.296 5 T C -0.397 174.323 174.700 0.033 0.000 0.949 5 T CA -0.504 61.613 62.100 0.028 0.000 1.101 5 T CB 0.552 69.438 68.868 0.030 0.000 0.905 5 T HN 0.455 nan 8.240 nan 0.000 0.516 6 Q N 2.099 121.921 119.800 0.037 0.000 2.377 6 Q HA 0.352 4.692 4.340 0.000 0.000 0.279 6 Q C -2.809 173.216 176.000 0.041 0.000 1.049 6 Q CA -2.254 53.581 55.803 0.054 0.000 0.825 6 Q CB 2.511 31.284 28.738 0.058 0.000 1.401 6 Q HN 0.366 nan 8.270 nan 0.000 0.404 7 P HA 0.050 nan 4.420 nan 0.000 0.268 7 P C -2.261 175.046 177.300 0.012 0.000 1.205 7 P CA -0.701 62.409 63.100 0.017 0.000 0.771 7 P CB 0.119 31.821 31.700 0.002 0.000 0.858 8 P HA -0.073 nan 4.420 nan 0.000 0.313 8 P C -0.365 176.915 177.300 -0.034 0.000 1.332 8 P CA 0.021 63.126 63.100 0.009 0.000 0.777 8 P CB -0.293 31.433 31.700 0.044 0.000 1.599 9 S N -1.463 114.201 115.700 -0.060 0.000 2.673 9 S HA 0.269 4.739 4.470 0.000 0.000 0.308 9 S C 0.145 174.663 174.600 -0.135 0.000 1.246 9 S CA -0.331 57.810 58.200 -0.098 0.000 1.077 9 S CB -1.071 62.056 63.200 -0.121 0.000 0.814 9 S HN 0.650 nan 8.310 nan 0.000 0.503 10 A N 3.547 126.317 122.820 -0.084 0.000 2.311 10 A HA 0.764 5.084 4.320 0.000 0.000 0.306 10 A C 0.147 177.682 177.584 -0.081 0.000 1.189 10 A CA -0.338 51.647 52.037 -0.088 0.000 0.791 10 A CB 1.053 20.007 19.000 -0.077 0.000 1.172 10 A HN 1.689 nan 8.150 nan 0.000 0.481 11 S N 1.131 116.780 115.700 -0.084 0.000 2.656 11 S HA 0.985 5.455 4.470 0.000 0.000 0.273 11 S C -0.194 174.379 174.600 -0.044 0.000 1.168 11 S CA -0.214 57.950 58.200 -0.061 0.000 0.817 11 S CB 1.309 64.465 63.200 -0.074 0.000 1.146 11 S HN 2.347 nan 8.310 nan 0.000 0.475 12 G N 0.162 108.952 108.800 -0.017 0.000 2.342 12 G HA2 0.533 4.493 3.960 0.000 0.000 0.297 12 G HA3 0.533 4.493 3.960 0.000 0.000 0.297 12 G C -0.865 174.047 174.900 0.019 0.000 1.313 12 G CA -0.192 44.907 45.100 -0.002 0.000 0.830 12 G HN 1.203 nan 8.290 nan 0.000 0.506 13 S N -0.501 115.209 115.700 0.018 0.000 2.652 13 S HA 0.644 5.114 4.470 0.000 0.000 0.267 13 S C 0.168 174.771 174.600 0.004 0.000 1.201 13 S CA -0.732 57.481 58.200 0.021 0.000 0.996 13 S CB 0.543 63.754 63.200 0.018 0.000 1.054 13 S HN 0.560 nan 8.310 nan 0.000 0.561 14 L N 1.768 122.995 121.223 0.007 0.000 2.361 14 L HA 0.456 4.796 4.340 0.000 0.000 0.278 14 L C 1.512 178.374 176.870 -0.014 0.000 1.113 14 L CA 1.048 55.886 54.840 -0.002 0.000 0.849 14 L CB -0.732 41.332 42.059 0.008 0.000 1.155 14 L HN 1.169 nan 8.230 nan 0.000 0.452 15 G N 3.263 112.046 108.800 -0.030 0.000 2.561 15 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 15 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 15 G C 0.465 175.337 174.900 -0.047 0.000 1.101 15 G CA -0.376 44.703 45.100 -0.035 0.000 0.711 15 G HN 0.496 nan 8.290 nan 0.000 0.511 16 Q N 2.045 121.822 119.800 -0.040 0.000 2.304 16 Q HA 0.431 4.771 4.340 0.000 0.000 0.315 16 Q C 0.578 176.531 176.000 -0.077 0.000 1.075 16 Q CA 0.906 56.680 55.803 -0.049 0.000 0.988 16 Q CB 0.493 29.209 28.738 -0.038 0.000 1.146 16 Q HN 0.742 nan 8.270 nan 0.000 0.383 17 S N 2.010 117.657 115.700 -0.087 0.000 2.404 17 S HA 0.471 4.941 4.470 0.000 0.000 0.309 17 S C -0.122 174.400 174.600 -0.129 0.000 1.076 17 S CA -0.988 57.139 58.200 -0.122 0.000 1.095 17 S CB 0.629 63.759 63.200 -0.118 0.000 0.972 17 S HN 0.542 nan 8.310 nan 0.000 0.484 18 V N 1.274 121.091 119.914 -0.161 0.000 2.785 18 V HA 0.838 4.958 4.120 0.000 0.000 0.300 18 V C 0.018 175.988 176.094 -0.206 0.000 1.062 18 V CA -0.124 62.076 62.300 -0.166 0.000 1.029 18 V CB 1.407 33.130 31.823 -0.167 0.000 1.024 18 V HN 0.914 nan 8.190 nan 0.000 0.477 19 T N 4.705 119.152 114.554 -0.178 0.000 2.909 19 T HA 0.765 5.115 4.350 0.000 0.000 0.299 19 T C -0.953 173.651 174.700 -0.159 0.000 1.073 19 T CA -0.486 61.505 62.100 -0.182 0.000 0.999 19 T CB 1.032 69.822 68.868 -0.130 0.000 1.098 19 T HN 0.789 nan 8.240 nan 0.000 0.477 20 I N 2.327 122.793 120.570 -0.172 0.000 3.095 20 I HA 0.687 4.857 4.170 0.000 0.000 0.310 20 I C -0.612 175.529 176.117 0.039 0.000 1.196 20 I CA -0.981 60.267 61.300 -0.086 0.000 0.985 20 I CB 2.710 40.597 38.000 -0.188 0.000 1.250 20 I HN 0.816 nan 8.210 nan 0.000 0.446 21 S N 1.089 116.904 115.700 0.193 0.000 2.588 21 S HA 0.617 5.087 4.470 0.000 0.000 0.269 21 S C -1.244 173.499 174.600 0.238 0.000 1.157 21 S CA -0.842 57.499 58.200 0.236 0.000 0.824 21 S CB 1.893 65.158 63.200 0.109 0.000 1.126 21 S HN 0.958 nan 8.310 nan 0.000 0.464 22 c N 2.379 121.088 118.600 0.181 0.000 3.171 22 c HA 0.662 5.232 4.570 0.000 0.000 0.336 22 c C -0.134 173.979 174.090 0.037 0.000 1.035 22 c CA -0.006 56.359 56.329 0.060 0.000 1.361 22 c CB -0.771 41.684 42.510 -0.092 0.000 1.804 22 c HN 0.949 nan 8.230 nan 0.000 0.535 23 T N 3.251 117.829 114.554 0.039 0.000 2.899 23 T HA 0.797 5.147 4.350 0.000 0.000 0.284 23 T C 0.723 175.438 174.700 0.024 0.000 1.004 23 T CA 0.389 62.510 62.100 0.035 0.000 1.043 23 T CB 1.685 70.575 68.868 0.037 0.000 1.013 23 T HN 1.170 nan 8.240 nan 0.000 0.518 24 G N 0.468 109.285 108.800 0.029 0.000 2.976 24 G HA2 0.651 4.611 3.960 0.000 0.000 0.276 24 G HA3 0.651 4.611 3.960 0.000 0.000 0.276 24 G C -1.210 173.710 174.900 0.033 0.000 1.207 24 G CA -0.727 44.389 45.100 0.027 0.000 0.803 24 G HN 0.753 nan 8.290 nan 0.000 0.572 25 T N -0.491 114.084 114.554 0.035 0.000 2.887 25 T HA 0.455 4.805 4.350 0.000 0.000 0.288 25 T C 1.147 175.875 174.700 0.047 0.000 1.021 25 T CA 0.182 62.304 62.100 0.037 0.000 1.000 25 T CB 1.688 70.575 68.868 0.032 0.000 1.034 25 T HN 0.463 nan 8.240 nan 0.000 0.467 26 S N 1.302 117.030 115.700 0.047 0.000 2.462 26 S HA -0.169 4.301 4.470 0.000 0.000 0.255 26 S C 1.150 175.793 174.600 0.071 0.000 1.058 26 S CA 1.819 60.050 58.200 0.053 0.000 1.019 26 S CB -0.273 62.952 63.200 0.042 0.000 0.801 26 S HN 0.713 nan 8.310 nan 0.000 0.491 27 S N -1.512 114.241 115.700 0.089 0.000 3.206 27 S HA 0.416 4.886 4.470 0.000 0.000 0.261 27 S C 0.567 175.278 174.600 0.186 0.000 1.020 27 S CA -0.148 58.136 58.200 0.141 0.000 1.078 27 S CB 0.324 63.602 63.200 0.130 0.000 1.301 27 S HN 0.327 nan 8.310 nan 0.000 0.677 28 D N -0.393 120.206 120.400 0.331 0.000 4.192 28 D HA -0.187 4.453 4.640 0.000 0.000 0.230 28 D C -0.189 176.149 176.300 0.063 0.000 1.345 28 D CA 2.012 56.100 54.000 0.145 0.000 2.318 28 D CB -0.862 39.948 40.800 0.017 0.000 1.238 28 D HN 0.273 nan 8.370 nan 0.000 0.417 29 V N 0.359 120.331 119.914 0.097 0.000 2.326 29 V HA 0.724 4.844 4.120 0.000 0.000 0.281 29 V C 0.523 176.692 176.094 0.126 0.000 1.015 29 V CA 0.109 62.471 62.300 0.104 0.000 0.823 29 V CB 0.798 32.649 31.823 0.048 0.000 1.009 29 V HN 0.805 nan 8.190 nan 0.000 0.436 30 G N 3.236 112.134 108.800 0.164 0.000 3.363 30 G HA2 0.469 4.429 3.960 0.000 0.000 0.685 30 G HA3 0.469 4.429 3.960 0.000 0.000 0.685 30 G C 0.522 175.515 174.900 0.154 0.000 1.199 30 G CA -0.141 45.038 45.100 0.131 0.000 0.946 30 G HN 1.801 nan 8.290 nan 0.000 0.558 31 G N 1.444 110.313 108.800 0.115 0.000 3.206 31 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 31 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 31 G C 0.807 175.742 174.900 0.057 0.000 1.350 31 G CA 0.736 45.873 45.100 0.061 0.000 0.836 31 G HN 1.915 nan 8.290 nan 0.000 0.548 32 Y N 3.713 124.058 120.300 0.074 0.000 2.781 32 Y HA 0.235 4.785 4.550 0.000 0.000 0.365 32 Y C 0.734 176.716 175.900 0.136 0.000 1.291 32 Y CA 0.302 58.467 58.100 0.109 0.000 1.772 32 Y CB -0.062 38.475 38.460 0.128 0.000 1.361 32 Y HN 0.209 nan 8.280 nan 0.000 0.484 33 N N 5.072 123.916 118.700 0.240 0.000 2.968 33 N HA 0.096 4.836 4.740 0.000 0.000 0.271 33 N C -1.165 174.515 175.510 0.284 0.000 1.174 33 N CA 0.115 53.281 53.050 0.194 0.000 1.096 33 N CB -0.214 38.340 38.487 0.112 0.000 1.403 33 N HN 0.621 nan 8.380 nan 0.000 0.522 34 Y N -0.500 119.878 120.300 0.129 0.000 2.717 34 Y HA 0.461 5.011 4.550 0.000 0.000 0.345 34 Y C -1.303 174.632 175.900 0.059 0.000 1.187 34 Y CA -0.903 57.261 58.100 0.107 0.000 1.128 34 Y CB 0.552 39.116 38.460 0.173 0.000 1.360 34 Y HN -0.003 nan 8.280 nan 0.000 0.467 35 V N -0.860 118.743 119.914 -0.519 0.000 3.235 35 V HA 0.928 5.048 4.120 0.000 0.000 0.309 35 V C -1.187 174.417 176.094 -0.817 0.000 1.725 35 V CA -0.718 61.334 62.300 -0.414 0.000 0.966 35 V CB 1.040 32.727 31.823 -0.228 0.000 1.007 35 V HN 1.517 nan 8.190 nan 0.000 0.486 36 S N -2.012 113.390 115.700 -0.497 0.000 2.578 36 S HA 0.693 5.163 4.470 0.000 0.000 0.285 36 S C -1.869 172.574 174.600 -0.262 0.000 1.126 36 S CA -0.646 57.336 58.200 -0.365 0.000 0.878 36 S CB 0.909 63.885 63.200 -0.374 0.000 1.091 36 S HN 1.052 nan 8.310 nan 0.000 0.450 37 W N 0.666 121.872 121.300 -0.157 0.000 2.576 37 W HA 0.780 5.440 4.660 0.000 0.000 0.360 37 W C -1.179 175.315 176.519 -0.040 0.000 1.109 37 W CA -0.346 57.023 57.345 0.039 0.000 1.237 37 W CB 1.125 30.636 29.460 0.085 0.000 1.369 37 W HN 0.713 nan 8.180 nan 0.000 0.609 38 Y N 0.990 121.522 120.300 0.386 0.000 2.358 38 Y HA 0.179 4.729 4.550 0.000 0.000 0.324 38 Y C -0.252 175.688 175.900 0.066 0.000 1.123 38 Y CA -1.412 56.814 58.100 0.209 0.000 1.067 38 Y CB 1.533 40.122 38.460 0.215 0.000 1.230 38 Y HN 0.161 nan 8.280 nan 0.000 0.429 39 Q N 3.301 123.112 119.800 0.018 0.000 2.377 39 Q HA 0.217 4.557 4.340 0.000 0.000 0.249 39 Q C -0.984 174.901 176.000 -0.192 0.000 1.005 39 Q CA -0.494 55.110 55.803 -0.332 0.000 0.912 39 Q CB 1.514 30.095 28.738 -0.261 0.000 1.223 39 Q HN 0.781 nan 8.270 nan 0.000 0.459 40 Q N 1.728 121.398 119.800 -0.216 0.000 2.245 40 Q HA 0.259 4.599 4.340 0.000 0.000 0.256 40 Q C -0.808 175.090 176.000 -0.169 0.000 0.942 40 Q CA 0.070 55.843 55.803 -0.050 0.000 0.896 40 Q CB 1.211 30.047 28.738 0.163 0.000 1.272 40 Q HN 0.686 nan 8.270 nan 0.000 0.442 41 H N 0.776 119.861 119.070 0.026 0.000 5.067 41 H HA 0.620 5.176 4.556 0.000 0.000 0.118 41 H C 0.182 175.535 175.328 0.042 0.000 1.355 41 H CA 0.190 56.258 56.048 0.034 0.000 0.741 41 H CB 0.430 30.210 29.762 0.031 0.000 1.615 41 H HN 0.683 nan 8.280 nan 0.000 0.266 42 A N -0.226 122.719 122.820 0.207 0.000 3.129 42 A HA 0.244 4.564 4.320 0.000 0.000 0.200 42 A C 2.172 179.808 177.584 0.087 0.000 1.924 42 A CA 0.731 52.834 52.037 0.109 0.000 0.781 42 A CB -1.241 17.805 19.000 0.077 0.000 1.283 42 A HN 0.614 nan 8.150 nan 0.000 0.467 43 G N -0.439 108.399 108.800 0.064 0.000 2.404 43 G HA2 -0.013 3.947 3.960 0.000 0.000 0.213 43 G HA3 -0.013 3.947 3.960 0.000 0.000 0.213 43 G C 0.639 175.575 174.900 0.059 0.000 1.189 43 G CA 0.265 45.392 45.100 0.046 0.000 0.796 43 G HN 0.484 nan 8.290 nan 0.000 0.532 44 K N 1.913 122.353 120.400 0.067 0.000 2.237 44 K HA 0.009 4.329 4.320 0.000 0.000 0.249 44 K C 0.867 177.520 176.600 0.088 0.000 1.351 44 K CA 0.248 56.575 56.287 0.067 0.000 1.325 44 K CB -0.518 32.007 32.500 0.042 0.000 0.752 44 K HN 0.414 nan 8.250 nan 0.000 0.510 45 A N 5.543 128.396 122.820 0.056 0.000 1.633 45 A HA -0.131 4.189 4.320 0.000 0.000 0.242 45 A C -1.634 175.984 177.584 0.056 0.000 1.141 45 A CA -0.482 51.582 52.037 0.046 0.000 0.839 45 A CB -1.112 17.909 19.000 0.034 0.000 1.116 45 A HN 0.500 nan 8.150 nan 0.000 0.290 46 P HA -0.101 nan 4.420 nan 0.000 0.241 46 P C 0.045 177.412 177.300 0.113 0.000 1.093 46 P CA 1.107 64.248 63.100 0.068 0.000 0.843 46 P CB -0.130 31.585 31.700 0.025 0.000 0.760 47 K N 2.256 122.707 120.400 0.085 0.000 2.118 47 K HA 0.474 4.794 4.320 0.000 0.000 0.254 47 K C -0.538 176.056 176.600 -0.010 0.000 0.961 47 K CA -1.110 55.201 56.287 0.040 0.000 0.876 47 K CB 1.178 33.677 32.500 -0.002 0.000 1.077 47 K HN 0.008 nan 8.250 nan 0.000 0.440 48 V N 3.464 123.287 119.914 -0.151 0.000 2.583 48 V HA 0.276 4.397 4.120 0.000 0.000 0.287 48 V C 0.363 176.327 176.094 -0.217 0.000 1.051 48 V CA -0.322 61.738 62.300 -0.400 0.000 1.010 48 V CB 0.486 32.007 31.823 -0.503 0.000 0.988 48 V HN 0.681 nan 8.190 nan 0.000 0.478 49 I N 2.960 123.423 120.570 -0.178 0.000 3.457 49 I HA 0.567 4.737 4.170 0.000 0.000 0.307 49 I C -0.476 175.640 176.117 -0.002 0.000 1.138 49 I CA -1.372 59.873 61.300 -0.091 0.000 0.974 49 I CB 1.337 39.251 38.000 -0.144 0.000 1.324 49 I HN 0.208 nan 8.210 nan 0.000 0.485 50 I N 2.371 122.966 120.570 0.041 0.000 6.382 50 I HA -0.293 3.878 4.170 0.000 0.000 0.126 50 I C -0.941 175.205 176.117 0.048 0.000 1.458 50 I CA 0.820 62.170 61.300 0.083 0.000 2.495 50 I CB -1.771 36.361 38.000 0.219 0.000 2.764 50 I HN 0.590 nan 8.210 nan 0.000 0.289 51 Y N 6.485 126.723 120.300 -0.104 0.000 2.334 51 Y HA 0.608 5.158 4.550 0.000 0.000 0.328 51 Y C 1.005 176.809 175.900 -0.160 0.000 1.130 51 Y CA -0.636 57.371 58.100 -0.154 0.000 1.163 51 Y CB 0.897 39.295 38.460 -0.103 0.000 1.207 51 Y HN 0.685 nan 8.280 nan 0.000 0.471 52 E N 1.418 121.624 120.200 0.011 0.000 3.708 52 E HA -0.299 4.051 4.350 0.000 0.000 0.258 52 E C 0.794 177.225 176.600 -0.282 0.000 1.518 52 E CA 2.083 58.348 56.400 -0.226 0.000 2.318 52 E CB -1.035 28.694 29.700 0.048 0.000 2.071 52 E HN 0.595 nan 8.360 nan 0.000 0.451 53 V N 1.137 120.962 119.914 -0.149 0.000 2.913 53 V HA -0.165 3.955 4.120 0.000 0.000 0.260 53 V C 1.391 177.457 176.094 -0.046 0.000 1.098 53 V CA 2.530 64.788 62.300 -0.071 0.000 1.121 53 V CB -1.049 30.772 31.823 -0.003 0.000 0.714 53 V HN 0.604 nan 8.190 nan 0.000 0.487 54 N N -2.580 116.053 118.700 -0.112 0.000 2.003 54 N HA 0.030 4.771 4.740 0.000 0.000 0.271 54 N C 0.210 175.625 175.510 -0.159 0.000 1.166 54 N CA -0.460 52.532 53.050 -0.097 0.000 0.760 54 N CB 0.360 38.803 38.487 -0.074 0.000 1.607 54 N HN 0.205 nan 8.380 nan 0.000 0.588 55 K N 1.729 121.930 120.400 -0.330 0.000 2.414 55 K HA 0.171 4.491 4.320 0.000 0.000 0.272 55 K C -0.193 176.276 176.600 -0.219 0.000 0.993 55 K CA 0.121 56.170 56.287 -0.397 0.000 0.964 55 K CB 1.139 33.153 32.500 -0.810 0.000 0.925 55 K HN 0.151 nan 8.250 nan 0.000 0.487 56 R N 1.782 122.252 120.500 -0.050 0.000 2.536 56 R HA 0.174 4.514 4.340 0.000 0.000 0.279 56 R C -2.113 174.290 176.300 0.171 0.000 1.001 56 R CA -1.889 54.246 56.100 0.059 0.000 1.027 56 R CB 0.804 31.125 30.300 0.034 0.000 1.096 56 R HN 0.320 nan 8.270 nan 0.000 0.502 57 P HA 0.154 nan 4.420 nan 0.000 0.225 57 P C -0.360 176.963 177.300 0.037 0.000 1.768 57 P CA 0.286 63.431 63.100 0.075 0.000 0.943 57 P CB 0.436 32.136 31.700 -0.000 0.000 1.936 58 S N 0.652 116.386 115.700 0.057 0.000 4.067 58 S HA -0.310 4.160 4.470 0.000 0.000 0.505 58 S C 1.990 176.604 174.600 0.025 0.000 1.684 58 S CA 2.187 60.410 58.200 0.038 0.000 4.003 58 S CB -1.962 61.257 63.200 0.031 0.000 1.163 58 S HN 0.520 nan 8.310 nan 0.000 0.458 59 G N 1.484 110.292 108.800 0.013 0.000 2.501 59 G HA2 0.115 4.075 3.960 0.000 0.000 0.220 59 G HA3 0.115 4.075 3.960 0.000 0.000 0.220 59 G C 0.402 175.310 174.900 0.013 0.000 1.114 59 G CA 1.158 46.264 45.100 0.010 0.000 0.757 59 G HN 0.710 nan 8.290 nan 0.000 0.559 60 V N 2.738 122.656 119.914 0.007 0.000 2.488 60 V HA 0.223 4.343 4.120 0.000 0.000 0.277 60 V C -1.679 174.459 176.094 0.072 0.000 1.046 60 V CA -2.040 60.261 62.300 0.002 0.000 0.986 60 V CB 1.258 33.046 31.823 -0.060 0.000 0.989 60 V HN 0.076 nan 8.190 nan 0.000 0.475 61 P HA 0.019 nan 4.420 nan 0.000 0.260 61 P C 0.040 177.447 177.300 0.179 0.000 1.172 61 P CA 0.092 63.294 63.100 0.171 0.000 0.760 61 P CB 0.571 32.409 31.700 0.229 0.000 0.773 62 D N 3.187 123.642 120.400 0.092 0.000 2.203 62 D HA -0.223 4.417 4.640 0.000 0.000 0.199 62 D C 1.345 177.670 176.300 0.041 0.000 0.997 62 D CA 1.606 55.640 54.000 0.055 0.000 0.863 62 D CB -0.583 40.231 40.800 0.024 0.000 0.928 62 D HN 0.529 nan 8.370 nan 0.000 0.458 63 R N -0.253 120.262 120.500 0.024 0.000 2.535 63 R HA 0.196 4.536 4.340 0.000 0.000 0.233 63 R C -0.727 175.456 176.300 -0.194 0.000 1.202 63 R CA -0.045 56.008 56.100 -0.078 0.000 1.205 63 R CB -1.120 29.112 30.300 -0.112 0.000 1.153 63 R HN -0.006 nan 8.270 nan 0.000 0.512 64 F N 0.888 120.800 119.950 -0.064 0.000 2.426 64 F HA 0.465 4.993 4.527 0.000 0.000 0.348 64 F C -0.011 175.721 175.800 -0.114 0.000 1.124 64 F CA -0.388 57.555 58.000 -0.095 0.000 1.008 64 F CB 1.733 40.696 39.000 -0.062 0.000 1.139 64 F HN 0.151 nan 8.300 nan 0.000 0.452 65 S N 1.602 117.285 115.700 -0.029 0.000 2.599 65 S HA 0.992 5.463 4.470 0.000 0.000 0.287 65 S C -0.497 174.023 174.600 -0.133 0.000 1.105 65 S CA -1.042 57.116 58.200 -0.070 0.000 0.899 65 S CB 2.086 65.226 63.200 -0.099 0.000 1.100 65 S HN 0.894 nan 8.310 nan 0.000 0.482 66 G N -0.158 108.585 108.800 -0.095 0.000 2.733 66 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 66 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 66 G C -1.363 173.531 174.900 -0.009 0.000 1.422 66 G CA -0.607 44.445 45.100 -0.081 0.000 0.942 66 G HN 0.814 nan 8.290 nan 0.000 0.510 67 S N -0.236 115.484 115.700 0.034 0.000 2.587 67 S HA 0.667 5.137 4.470 0.000 0.000 0.269 67 S C -1.314 173.323 174.600 0.062 0.000 1.154 67 S CA -0.879 57.339 58.200 0.030 0.000 0.824 67 S CB 2.292 65.492 63.200 -0.001 0.000 1.118 67 S HN 0.570 nan 8.310 nan 0.000 0.462 68 K N 1.247 121.676 120.400 0.049 0.000 2.426 68 K HA 0.778 5.098 4.320 0.000 0.000 0.251 68 K C -1.516 175.110 176.600 0.043 0.000 0.941 68 K CA -0.725 55.596 56.287 0.058 0.000 0.808 68 K CB 2.091 34.630 32.500 0.064 0.000 1.265 68 K HN 0.698 nan 8.250 nan 0.000 0.432 69 S N 0.141 115.869 115.700 0.047 0.000 2.649 69 S HA 0.491 4.961 4.470 0.000 0.000 0.274 69 S C 0.294 174.919 174.600 0.041 0.000 1.176 69 S CA -0.357 57.865 58.200 0.037 0.000 0.988 69 S CB 1.629 64.846 63.200 0.028 0.000 1.071 69 S HN 0.997 nan 8.310 nan 0.000 0.478 70 G N 4.183 113.007 108.800 0.040 0.000 2.665 70 G HA2 -0.398 3.562 3.960 0.000 0.000 0.326 70 G HA3 -0.398 3.562 3.960 0.000 0.000 0.326 70 G C 0.355 175.286 174.900 0.051 0.000 1.231 70 G CA 1.182 46.307 45.100 0.041 0.000 0.992 70 G HN 0.743 nan 8.290 nan 0.000 0.549 71 N N 0.618 119.346 118.700 0.048 0.000 2.270 71 N HA 0.345 5.086 4.740 0.000 0.000 0.198 71 N C -0.218 175.323 175.510 0.050 0.000 1.117 71 N CA 0.601 53.682 53.050 0.051 0.000 0.845 71 N CB 0.757 39.271 38.487 0.045 0.000 0.980 71 N HN 0.387 nan 8.380 nan 0.000 0.486 72 T N 0.625 115.211 114.554 0.054 0.000 2.779 72 T HA 0.660 5.011 4.350 0.000 0.000 0.280 72 T C -0.562 174.186 174.700 0.081 0.000 0.987 72 T CA -0.607 61.531 62.100 0.062 0.000 0.966 72 T CB 1.539 70.439 68.868 0.054 0.000 0.933 72 T HN 0.079 nan 8.240 nan 0.000 0.442 73 A N 2.484 125.371 122.820 0.110 0.000 2.340 73 A HA 0.884 5.204 4.320 0.000 0.000 0.331 73 A C -0.201 177.553 177.584 0.283 0.000 1.140 73 A CA -0.759 51.382 52.037 0.174 0.000 0.801 73 A CB 1.508 20.604 19.000 0.161 0.000 1.234 73 A HN 0.701 nan 8.150 nan 0.000 0.469 74 S N 1.480 117.338 115.700 0.263 0.000 2.548 74 S HA 0.568 5.038 4.470 0.000 0.000 0.276 74 S C -1.423 173.124 174.600 -0.088 0.000 1.129 74 S CA -0.547 57.742 58.200 0.149 0.000 0.931 74 S CB 1.153 64.377 63.200 0.039 0.000 1.068 74 S HN 0.999 nan 8.310 nan 0.000 0.480 75 L N 3.966 124.933 121.223 -0.427 0.000 2.309 75 L HA 0.712 5.052 4.340 0.000 0.000 0.282 75 L C -0.783 175.810 176.870 -0.462 0.000 1.036 75 L CA 0.087 54.477 54.840 -0.750 0.000 0.806 75 L CB 1.478 42.566 42.059 -1.619 0.000 1.220 75 L HN 0.839 nan 8.230 nan 0.000 0.429 76 T N 4.466 118.797 114.554 -0.371 0.000 2.847 76 T HA 0.347 4.697 4.350 0.000 0.000 0.291 76 T C -0.362 174.105 174.700 -0.387 0.000 0.998 76 T CA -0.253 61.661 62.100 -0.310 0.000 0.967 76 T CB 1.389 70.129 68.868 -0.212 0.000 0.954 76 T HN 0.344 nan 8.240 nan 0.000 0.441 77 V N 4.503 124.152 119.914 -0.443 0.000 2.258 77 V HA 0.193 4.313 4.120 0.000 0.000 0.258 77 V C 0.444 176.315 176.094 -0.373 0.000 1.121 77 V CA -0.505 61.449 62.300 -0.577 0.000 0.942 77 V CB 0.153 31.633 31.823 -0.573 0.000 1.170 77 V HN 0.964 nan 8.190 nan 0.000 0.487 78 S N 3.492 118.988 115.700 -0.338 0.000 2.465 78 S HA 0.428 4.898 4.470 0.000 0.000 0.280 78 S C 1.127 175.606 174.600 -0.201 0.000 1.232 78 S CA 0.298 58.366 58.200 -0.220 0.000 1.066 78 S CB 0.667 63.762 63.200 -0.176 0.000 0.929 78 S HN 1.376 nan 8.310 nan 0.000 0.494 79 G N 3.349 112.059 108.800 -0.150 0.000 2.368 79 G HA2 -0.216 3.744 3.960 0.000 0.000 0.290 79 G HA3 -0.216 3.744 3.960 0.000 0.000 0.290 79 G C -0.064 174.769 174.900 -0.112 0.000 1.098 79 G CA -0.689 44.345 45.100 -0.110 0.000 1.073 79 G HN 0.713 nan 8.290 nan 0.000 0.511 80 L N -0.719 120.432 121.223 -0.119 0.000 2.714 80 L HA -0.024 4.316 4.340 0.000 0.000 0.301 80 L C 0.747 177.590 176.870 -0.046 0.000 1.248 80 L CA 1.060 55.843 54.840 -0.095 0.000 0.885 80 L CB 0.478 42.496 42.059 -0.069 0.000 1.143 80 L HN 0.575 nan 8.230 nan 0.000 0.500 81 Q N 1.777 121.566 119.800 -0.019 0.000 2.321 81 Q HA 0.396 4.736 4.340 0.000 0.000 0.270 81 Q C 0.526 176.562 176.000 0.060 0.000 1.032 81 Q CA 0.310 56.126 55.803 0.022 0.000 0.784 81 Q CB 2.021 30.779 28.738 0.034 0.000 1.264 81 Q HN 0.630 nan 8.270 nan 0.000 0.448 82 A N 3.466 126.321 122.820 0.057 0.000 1.935 82 A HA -0.278 4.042 4.320 0.000 0.000 0.224 82 A C 1.086 178.733 177.584 0.105 0.000 1.324 82 A CA 2.388 54.467 52.037 0.071 0.000 0.686 82 A CB -0.644 18.389 19.000 0.054 0.000 0.837 82 A HN 0.803 nan 8.150 nan 0.000 0.481 83 E N 0.035 120.303 120.200 0.114 0.000 2.382 83 E HA -0.024 4.326 4.350 0.000 0.000 0.190 83 E C -0.344 176.428 176.600 0.287 0.000 1.125 83 E CA 0.729 57.217 56.400 0.147 0.000 0.929 83 E CB -0.398 29.356 29.700 0.091 0.000 1.053 83 E HN 0.589 nan 8.360 nan 0.000 0.475 84 D N 1.199 121.752 120.400 0.254 0.000 2.349 84 D HA 0.032 4.672 4.640 0.000 0.000 0.214 84 D C -0.104 176.371 176.300 0.292 0.000 1.063 84 D CA -0.004 54.183 54.000 0.313 0.000 0.847 84 D CB 0.198 41.137 40.800 0.233 0.000 0.933 84 D HN 0.283 nan 8.370 nan 0.000 0.513 85 E N 0.810 121.162 120.200 0.253 0.000 2.493 85 E HA 0.328 4.678 4.350 0.000 0.000 0.255 85 E C -0.177 176.548 176.600 0.208 0.000 0.999 85 E CA 0.107 56.636 56.400 0.215 0.000 0.934 85 E CB 0.728 30.537 29.700 0.181 0.000 0.940 85 E HN 0.123 nan 8.360 nan 0.000 0.473 86 A N 4.061 126.973 122.820 0.153 0.000 2.536 86 A HA 0.383 4.703 4.320 0.000 0.000 0.293 86 A C -1.506 176.087 177.584 0.016 0.000 1.119 86 A CA -0.877 51.133 52.037 -0.045 0.000 0.654 86 A CB 1.545 20.332 19.000 -0.356 0.000 1.291 86 A HN 0.527 nan 8.150 nan 0.000 0.439 87 D N -0.482 119.829 120.400 -0.149 0.000 2.252 87 D HA 0.615 5.255 4.640 0.000 0.000 0.245 87 D C -1.764 174.315 176.300 -0.368 0.000 1.009 87 D CA 0.426 54.357 54.000 -0.114 0.000 0.870 87 D CB 1.526 42.300 40.800 -0.042 0.000 1.251 87 D HN 0.360 nan 8.370 nan 0.000 0.460 88 Y N 1.111 121.337 120.300 -0.124 0.000 2.338 88 Y HA 0.323 4.873 4.550 0.000 0.000 0.333 88 Y C -0.724 175.161 175.900 -0.025 0.000 0.968 88 Y CA -0.799 57.407 58.100 0.176 0.000 1.123 88 Y CB 1.230 39.940 38.460 0.418 0.000 1.165 88 Y HN 0.188 nan 8.280 nan 0.000 0.452 89 Y N 1.591 122.089 120.300 0.328 0.000 2.376 89 Y HA 0.586 5.136 4.550 0.000 0.000 0.340 89 Y C -0.167 175.626 175.900 -0.178 0.000 0.965 89 Y CA -1.880 56.279 58.100 0.098 0.000 1.078 89 Y CB 1.134 39.721 38.460 0.212 0.000 1.193 89 Y HN 0.614 nan 8.280 nan 0.000 0.452 90 c N 0.213 118.549 118.600 -0.439 0.000 2.341 90 c HA 0.910 5.481 4.570 0.000 0.000 0.338 90 c C 0.104 173.801 174.090 -0.656 0.000 1.257 90 c CA -0.867 55.017 56.329 -0.742 0.000 1.883 90 c CB 0.264 42.175 42.510 -0.998 0.000 2.334 90 c HN 0.820 nan 8.230 nan 0.000 0.524 91 S N 1.576 116.918 115.700 -0.597 0.000 2.648 91 S HA 0.790 5.260 4.470 0.000 0.000 0.305 91 S C 0.192 174.702 174.600 -0.151 0.000 1.094 91 S CA -0.503 57.395 58.200 -0.504 0.000 0.983 91 S CB 1.947 64.788 63.200 -0.598 0.000 1.101 91 S HN 0.904 nan 8.310 nan 0.000 0.514 92 S N -0.428 115.274 115.700 0.004 0.000 3.906 92 S HA 0.712 5.182 4.470 0.000 0.000 0.188 92 S C -1.644 172.954 174.600 -0.002 0.000 1.054 92 S CA -0.190 58.044 58.200 0.056 0.000 1.503 92 S CB 0.194 63.338 63.200 -0.093 0.000 1.144 92 S HN 0.677 nan 8.310 nan 0.000 0.833 93 Y N 1.037 121.017 120.300 -0.533 0.000 2.879 93 Y HA 0.353 4.903 4.550 0.000 0.000 0.385 93 Y C -2.187 173.480 175.900 -0.387 0.000 1.153 93 Y CA -1.080 56.744 58.100 -0.460 0.000 1.245 93 Y CB 0.707 38.939 38.460 -0.380 0.000 1.472 93 Y HN 0.621 nan 8.280 nan 0.000 0.490 94 E N 2.735 122.564 120.200 -0.619 0.000 2.522 94 E HA 0.532 4.882 4.350 0.000 0.000 0.315 94 E C 0.095 176.431 176.600 -0.441 0.000 0.917 94 E CA -0.253 55.978 56.400 -0.282 0.000 0.796 94 E CB 1.100 30.705 29.700 -0.158 0.000 1.323 94 E HN 1.422 nan 8.360 nan 0.000 0.397 95 G N 2.864 111.541 108.800 -0.205 0.000 2.681 95 G HA2 -0.330 3.630 3.960 0.000 0.000 0.320 95 G HA3 -0.330 3.630 3.960 0.000 0.000 0.320 95 G C 0.409 175.169 174.900 -0.234 0.000 1.339 95 G CA 0.016 45.024 45.100 -0.153 0.000 0.916 95 G HN 0.945 nan 8.290 nan 0.000 0.559 96 S N 0.455 116.130 115.700 -0.042 0.000 3.120 96 S HA 0.343 4.813 4.470 0.000 0.000 0.259 96 S C 0.506 175.162 174.600 0.094 0.000 1.191 96 S CA 1.093 59.351 58.200 0.095 0.000 1.257 96 S CB -0.106 63.146 63.200 0.086 0.000 0.964 96 S HN 0.901 nan 8.310 nan 0.000 0.473 97 D N 1.287 121.640 120.400 -0.078 0.000 3.322 97 D HA 0.169 4.809 4.640 0.000 0.000 0.154 97 D C -0.210 176.101 176.300 0.019 0.000 1.217 97 D CA -0.421 53.554 54.000 -0.041 0.000 1.523 97 D CB 0.185 40.924 40.800 -0.101 0.000 1.353 97 D HN 0.337 nan 8.370 nan 0.000 0.208 98 N N -0.730 117.902 118.700 -0.114 0.000 2.453 98 N HA 0.525 5.266 4.740 0.000 0.000 0.290 98 N C -1.169 174.368 175.510 0.045 0.000 1.250 98 N CA -0.627 52.371 53.050 -0.085 0.000 0.815 98 N CB 2.386 40.736 38.487 -0.227 0.000 1.381 98 N HN 0.427 nan 8.380 nan 0.000 0.510 99 F N -2.483 117.522 119.950 0.091 0.000 2.686 99 F HA 0.676 5.203 4.527 0.000 0.000 0.311 99 F C -1.317 174.582 175.800 0.165 0.000 1.128 99 F CA -1.216 56.870 58.000 0.143 0.000 0.946 99 F CB 0.845 40.032 39.000 0.312 0.000 1.336 99 F HN 0.317 nan 8.300 nan 0.000 0.457 100 V N -0.440 119.716 119.914 0.403 0.000 2.769 100 V HA 0.729 4.849 4.120 0.000 0.000 0.312 100 V C -1.372 174.887 176.094 0.276 0.000 1.061 100 V CA -0.867 61.608 62.300 0.291 0.000 0.931 100 V CB 1.795 33.692 31.823 0.125 0.000 1.010 100 V HN 0.776 nan 8.190 nan 0.000 0.433 101 F N 0.842 120.823 119.950 0.053 0.000 2.579 101 F HA 0.872 5.399 4.527 0.000 0.000 0.324 101 F C 0.999 176.805 175.800 0.011 0.000 1.058 101 F CA -0.085 57.927 58.000 0.020 0.000 0.944 101 F CB 2.230 41.234 39.000 0.006 0.000 1.245 101 F HN 0.886 nan 8.300 nan 0.000 0.477 102 G N -0.304 108.575 108.800 0.132 0.000 2.547 102 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 102 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 102 G C -0.700 174.280 174.900 0.133 0.000 1.211 102 G CA -0.587 44.553 45.100 0.067 0.000 0.950 102 G HN 0.528 nan 8.290 nan 0.000 0.504 103 T N 0.872 115.469 114.554 0.071 0.000 3.766 103 T HA 0.433 4.783 4.350 0.000 0.000 0.327 103 T C 1.143 175.842 174.700 -0.002 0.000 1.595 103 T CA 0.184 62.322 62.100 0.063 0.000 1.204 103 T CB -0.121 68.777 68.868 0.050 0.000 1.245 103 T HN 0.934 nan 8.240 nan 0.000 0.875 104 G N 2.777 111.523 108.800 -0.089 0.000 2.732 104 G HA2 -0.059 3.901 3.960 0.000 0.000 0.251 104 G HA3 -0.059 3.901 3.960 0.000 0.000 0.251 104 G C 0.358 175.150 174.900 -0.181 0.000 0.628 104 G CA -0.248 44.621 45.100 -0.384 0.000 1.066 104 G HN 0.525 nan 8.290 nan 0.000 0.296 105 T N 2.086 116.609 114.554 -0.052 0.000 2.828 105 T HA 0.431 4.781 4.350 0.000 0.000 0.290 105 T C 0.495 175.224 174.700 0.049 0.000 1.019 105 T CA -0.045 62.086 62.100 0.051 0.000 1.031 105 T CB 1.182 70.140 68.868 0.150 0.000 1.001 105 T HN 0.595 nan 8.240 nan 0.000 0.531 106 K N 1.438 121.878 120.400 0.067 0.000 2.507 106 K HA 0.472 4.792 4.320 0.000 0.000 0.252 106 K C -1.230 175.423 176.600 0.088 0.000 0.943 106 K CA -0.758 55.581 56.287 0.086 0.000 0.808 106 K CB 1.390 33.914 32.500 0.041 0.000 1.142 106 K HN 0.484 nan 8.250 nan 0.000 0.426 107 V N 1.243 121.247 119.914 0.149 0.000 2.334 107 V HA 0.376 4.496 4.120 0.000 0.000 0.267 107 V C -0.183 175.956 176.094 0.074 0.000 1.040 107 V CA -0.594 61.757 62.300 0.085 0.000 0.866 107 V CB 0.565 32.447 31.823 0.098 0.000 1.019 107 V HN 0.651 nan 8.190 nan 0.000 0.468 108 T N 4.279 118.844 114.554 0.019 0.000 2.837 108 T HA 0.554 4.904 4.350 0.000 0.000 0.285 108 T C 0.037 174.758 174.700 0.035 0.000 0.984 108 T CA -0.408 61.706 62.100 0.023 0.000 1.049 108 T CB 1.727 70.562 68.868 -0.056 0.000 0.947 108 T HN 0.553 nan 8.240 nan 0.000 0.472 109 V N 4.648 124.610 119.914 0.080 0.000 2.333 109 V HA 0.205 4.325 4.120 0.000 0.000 0.274 109 V C 0.095 176.272 176.094 0.138 0.000 1.028 109 V CA -0.969 61.381 62.300 0.084 0.000 0.851 109 V CB 0.562 32.431 31.823 0.077 0.000 1.000 109 V HN 0.662 nan 8.190 nan 0.000 0.456 110 L N 4.680 125.995 121.223 0.154 0.000 2.559 110 L HA 0.191 4.531 4.340 0.000 0.000 0.282 110 L C 1.358 178.343 176.870 0.191 0.000 1.232 110 L CA 1.382 56.386 54.840 0.273 0.000 0.885 110 L CB 0.260 42.444 42.059 0.208 0.000 1.131 110 L HN 0.727 nan 8.230 nan 0.000 0.498 111 G N 2.569 111.481 108.800 0.187 0.000 2.808 111 G HA2 0.112 4.072 3.960 0.000 0.000 0.210 111 G HA3 0.112 4.072 3.960 0.000 0.000 0.210 111 G C 0.204 175.031 174.900 -0.122 0.000 1.177 111 G CA 0.069 45.167 45.100 -0.004 0.000 0.853 111 G HN 0.623 nan 8.290 nan 0.000 0.625 112 Q N 0.797 120.365 119.800 -0.387 0.000 2.240 112 Q HA 0.591 4.931 4.340 0.000 0.000 0.260 112 Q C -2.804 173.030 176.000 -0.275 0.000 1.018 112 Q CA -2.332 53.229 55.803 -0.403 0.000 0.898 112 Q CB 1.604 30.017 28.738 -0.542 0.000 1.301 112 Q HN 0.021 nan 8.270 nan 0.000 0.469 113 P HA -0.077 nan 4.420 nan 0.000 0.265 113 P C -0.763 176.606 177.300 0.114 0.000 1.187 113 P CA 0.343 63.448 63.100 0.008 0.000 0.766 113 P CB 0.554 32.249 31.700 -0.007 0.000 0.820 114 K N 1.193 121.739 120.400 0.243 0.000 2.230 114 K HA 0.518 4.838 4.320 0.000 0.000 0.253 114 K C 0.100 176.853 176.600 0.255 0.000 1.008 114 K CA -0.089 56.414 56.287 0.360 0.000 0.910 114 K CB 0.439 33.088 32.500 0.248 0.000 0.994 114 K HN 0.611 nan 8.250 nan 0.000 0.495 115 A N 2.138 125.137 122.820 0.299 0.000 2.532 115 A HA 0.317 4.637 4.320 0.000 0.000 0.296 115 A C -1.583 176.090 177.584 0.147 0.000 1.058 115 A CA -1.092 51.063 52.037 0.197 0.000 0.729 115 A CB 0.978 20.088 19.000 0.183 0.000 1.285 115 A HN 0.834 nan 8.150 nan 0.000 0.396 116 N N 1.718 120.454 118.700 0.061 0.000 2.235 116 N HA 0.685 5.425 4.740 0.000 0.000 0.293 116 N C -3.431 172.015 175.510 -0.107 0.000 1.083 116 N CA -1.801 51.210 53.050 -0.065 0.000 0.801 116 N CB 1.301 39.883 38.487 0.158 0.000 1.559 116 N HN 0.200 nan 8.380 nan 0.000 0.472 117 P HA 0.127 nan 4.420 nan 0.000 0.266 117 P C -0.471 176.747 177.300 -0.137 0.000 1.195 117 P CA 0.206 63.138 63.100 -0.281 0.000 0.768 117 P CB 0.286 31.690 31.700 -0.493 0.000 0.838 118 T N 2.597 117.103 114.554 -0.079 0.000 2.891 118 T HA 0.256 4.606 4.350 0.000 0.000 0.315 118 T C 0.260 174.929 174.700 -0.052 0.000 1.054 118 T CA -0.368 61.705 62.100 -0.045 0.000 0.958 118 T CB -0.062 68.802 68.868 -0.006 0.000 1.008 118 T HN 0.031 nan 8.240 nan 0.000 0.521 119 V N 4.500 124.362 119.914 -0.087 0.000 2.649 119 V HA 0.585 4.705 4.120 0.000 0.000 0.292 119 V C 0.634 176.682 176.094 -0.077 0.000 1.055 119 V CA -0.339 61.904 62.300 -0.094 0.000 1.023 119 V CB 1.351 33.090 31.823 -0.139 0.000 0.992 119 V HN 1.029 nan 8.190 nan 0.000 0.480 120 T N 2.931 117.449 114.554 -0.061 0.000 3.293 120 T HA 0.506 4.856 4.350 0.000 0.000 0.320 120 T C -1.141 173.437 174.700 -0.203 0.000 0.995 120 T CA -0.591 61.406 62.100 -0.173 0.000 1.041 120 T CB 1.164 69.900 68.868 -0.221 0.000 1.058 120 T HN 0.422 nan 8.240 nan 0.000 0.453 121 L N 3.891 124.960 121.223 -0.256 0.000 2.275 121 L HA 0.797 5.137 4.340 0.000 0.000 0.288 121 L C -1.458 175.262 176.870 -0.250 0.000 1.046 121 L CA -0.763 54.014 54.840 -0.105 0.000 0.805 121 L CB -0.019 42.004 42.059 -0.059 0.000 1.193 121 L HN 0.678 nan 8.230 nan 0.000 0.426 122 F N 5.523 125.499 119.950 0.043 0.000 2.440 122 F HA 0.757 5.284 4.527 0.000 0.000 0.328 122 F C -1.877 173.906 175.800 -0.028 0.000 1.070 122 F CA -1.803 56.205 58.000 0.015 0.000 1.011 122 F CB 0.694 39.695 39.000 0.002 0.000 1.226 122 F HN 0.452 nan 8.300 nan 0.000 0.491 123 P HA 0.455 nan 4.420 nan 0.000 0.317 123 P C -2.781 174.439 177.300 -0.133 0.000 1.301 123 P CA -1.825 61.216 63.100 -0.099 0.000 0.799 123 P CB 0.452 32.191 31.700 0.065 0.000 1.344 124 P HA 0.213 nan 4.420 nan 0.000 0.284 124 P C -0.537 176.733 177.300 -0.050 0.000 1.253 124 P CA -0.209 62.761 63.100 -0.216 0.000 0.800 124 P CB 0.236 31.725 31.700 -0.352 0.000 0.961 125 S N 0.663 116.335 115.700 -0.046 0.000 2.580 125 S HA 0.108 4.578 4.470 0.000 0.000 0.274 125 S C 1.341 175.944 174.600 0.005 0.000 1.329 125 S CA -0.285 57.911 58.200 -0.007 0.000 1.036 125 S CB 0.332 63.519 63.200 -0.022 0.000 0.919 125 S HN 0.456 nan 8.310 nan 0.000 0.515 126 S N 1.357 117.073 115.700 0.026 0.000 2.372 126 S HA -0.302 4.168 4.470 0.000 0.000 0.227 126 S C 1.652 176.260 174.600 0.014 0.000 1.044 126 S CA 1.360 59.579 58.200 0.032 0.000 1.050 126 S CB -0.918 62.302 63.200 0.033 0.000 0.901 126 S HN 0.899 nan 8.310 nan 0.000 0.447 127 E N 2.013 122.213 120.200 0.000 0.000 2.054 127 E HA -0.348 4.002 4.350 0.000 0.000 0.225 127 E C 1.950 178.538 176.600 -0.019 0.000 1.048 127 E CA 2.016 58.409 56.400 -0.012 0.000 0.899 127 E CB -0.549 29.137 29.700 -0.024 0.000 0.801 127 E HN 0.646 nan 8.360 nan 0.000 0.495 128 E N -0.257 119.921 120.200 -0.036 0.000 2.149 128 E HA -0.255 4.095 4.350 0.000 0.000 0.215 128 E C 2.179 178.760 176.600 -0.031 0.000 1.055 128 E CA 1.637 58.005 56.400 -0.054 0.000 0.870 128 E CB -0.249 29.398 29.700 -0.088 0.000 0.764 128 E HN 0.298 nan 8.360 nan 0.000 0.463 129 L N 0.841 122.062 121.223 -0.003 0.000 2.093 129 L HA -0.151 4.190 4.340 0.000 0.000 0.208 129 L C 2.239 179.124 176.870 0.025 0.000 1.085 129 L CA 1.595 56.454 54.840 0.032 0.000 0.755 129 L CB -0.822 41.284 42.059 0.079 0.000 0.904 129 L HN 0.165 nan 8.230 nan 0.000 0.435 130 Q N -1.512 118.297 119.800 0.016 0.000 2.435 130 Q HA 0.044 4.384 4.340 0.000 0.000 0.207 130 Q C 1.914 177.915 176.000 0.002 0.000 0.956 130 Q CA 0.811 56.621 55.803 0.012 0.000 0.917 130 Q CB 0.152 28.897 28.738 0.011 0.000 0.997 130 Q HN 0.481 nan 8.270 nan 0.000 0.497 131 A N 0.695 123.511 122.820 -0.006 0.000 2.178 131 A HA -0.016 4.304 4.320 0.000 0.000 0.211 131 A C 0.486 178.064 177.584 -0.011 0.000 1.157 131 A CA 0.390 52.419 52.037 -0.014 0.000 0.780 131 A CB -0.148 18.836 19.000 -0.027 0.000 0.828 131 A HN 0.561 nan 8.150 nan 0.000 0.476 132 N N -1.270 117.428 118.700 -0.003 0.000 2.780 132 N HA -0.126 4.614 4.740 0.000 0.000 0.247 132 N C -0.809 174.695 175.510 -0.010 0.000 1.076 132 N CA 0.843 53.895 53.050 0.004 0.000 0.688 132 N CB -0.837 37.653 38.487 0.006 0.000 0.957 132 N HN 0.603 nan 8.380 nan 0.000 0.551 133 K N -0.034 120.352 120.400 -0.024 0.000 2.395 133 K HA 0.883 5.203 4.320 0.000 0.000 0.247 133 K C -0.978 175.577 176.600 -0.075 0.000 0.973 133 K CA -0.624 55.631 56.287 -0.054 0.000 0.828 133 K CB 2.168 34.622 32.500 -0.077 0.000 1.272 133 K HN 0.110 nan 8.250 nan 0.000 0.439 134 A N 0.932 123.680 122.820 -0.120 0.000 2.459 134 A HA 0.713 5.033 4.320 0.000 0.000 0.296 134 A C -1.237 176.183 177.584 -0.273 0.000 1.039 134 A CA -0.610 51.300 52.037 -0.212 0.000 0.698 134 A CB 1.532 20.426 19.000 -0.175 0.000 1.261 134 A HN 0.614 nan 8.150 nan 0.000 0.405 135 T N 0.872 115.213 114.554 -0.355 0.000 3.047 135 T HA 0.579 4.929 4.350 0.000 0.000 0.340 135 T C -1.354 173.134 174.700 -0.353 0.000 1.421 135 T CA -0.545 61.351 62.100 -0.340 0.000 1.090 135 T CB 0.951 69.633 68.868 -0.311 0.000 1.292 135 T HN 0.659 nan 8.240 nan 0.000 0.480 136 L N 1.412 122.451 121.223 -0.308 0.000 2.409 136 L HA 0.745 5.085 4.340 0.000 0.000 0.272 136 L C -0.548 176.408 176.870 0.144 0.000 0.980 136 L CA -0.913 53.836 54.840 -0.151 0.000 0.826 136 L CB 1.935 43.855 42.059 -0.232 0.000 1.268 136 L HN 0.519 nan 8.230 nan 0.000 0.407 137 V N 1.646 121.712 119.914 0.253 0.000 2.370 137 V HA 0.282 4.402 4.120 0.000 0.000 0.283 137 V C -0.339 176.032 176.094 0.463 0.000 1.023 137 V CA -0.474 62.029 62.300 0.339 0.000 0.857 137 V CB 1.634 33.522 31.823 0.109 0.000 0.985 137 V HN 0.937 nan 8.190 nan 0.000 0.443 138 c N 7.604 126.471 118.600 0.445 0.000 2.200 138 c HA 0.575 5.145 4.570 0.000 0.000 0.328 138 c C -0.038 174.158 174.090 0.177 0.000 1.148 138 c CA -0.694 55.741 56.329 0.177 0.000 1.624 138 c CB -0.613 41.784 42.510 -0.188 0.000 2.167 138 c HN 0.784 nan 8.230 nan 0.000 0.484 139 L N 8.361 129.723 121.223 0.230 0.000 2.261 139 L HA 0.535 4.875 4.340 0.000 0.000 0.289 139 L C -0.216 176.713 176.870 0.099 0.000 1.059 139 L CA 0.200 55.161 54.840 0.203 0.000 0.816 139 L CB 0.570 42.814 42.059 0.308 0.000 1.191 139 L HN 0.636 nan 8.230 nan 0.000 0.431 140 I N 5.622 126.225 120.570 0.055 0.000 2.388 140 I HA 0.441 4.611 4.170 0.000 0.000 0.281 140 I C -0.581 175.561 176.117 0.043 0.000 1.046 140 I CA 0.075 61.334 61.300 -0.068 0.000 1.187 140 I CB 0.377 38.262 38.000 -0.191 0.000 1.351 140 I HN 0.779 nan 8.210 nan 0.000 0.472 141 S N 4.806 120.558 115.700 0.087 0.000 2.638 141 S HA 0.650 5.120 4.470 0.000 0.000 0.302 141 S C -0.429 174.320 174.600 0.249 0.000 1.096 141 S CA -0.550 57.803 58.200 0.254 0.000 0.953 141 S CB 2.255 65.569 63.200 0.190 0.000 1.107 141 S HN 0.518 nan 8.310 nan 0.000 0.503 142 D N 0.247 120.858 120.400 0.353 0.000 2.798 142 D HA -0.091 4.549 4.640 0.000 0.000 0.237 142 D C -0.813 175.669 176.300 0.303 0.000 1.092 142 D CA 0.772 54.914 54.000 0.238 0.000 0.727 142 D CB -1.602 39.271 40.800 0.122 0.000 1.087 142 D HN 0.436 nan 8.370 nan 0.000 0.437 143 F N -0.448 119.509 119.950 0.011 0.000 2.541 143 F HA 0.814 5.341 4.527 0.000 0.000 0.331 143 F C -0.323 175.547 175.800 0.117 0.000 1.057 143 F CA -2.023 55.957 58.000 -0.033 0.000 0.975 143 F CB 0.760 39.625 39.000 -0.224 0.000 1.246 143 F HN -0.026 nan 8.300 nan 0.000 0.484 144 Y N 1.308 121.718 120.300 0.184 0.000 2.333 144 Y HA 0.546 5.096 4.550 0.000 0.000 0.319 144 Y C -3.315 172.809 175.900 0.374 0.000 1.200 144 Y CA -2.248 55.943 58.100 0.152 0.000 1.084 144 Y CB 2.114 40.570 38.460 -0.006 0.000 1.268 144 Y HN 0.417 nan 8.280 nan 0.000 0.422 145 P HA 0.309 nan 4.420 nan 0.000 0.282 145 P C 0.448 177.957 177.300 0.349 0.000 1.287 145 P CA -0.083 62.884 63.100 -0.221 0.000 0.792 145 P CB 0.962 32.460 31.700 -0.336 0.000 1.163 146 G N -1.103 107.887 108.800 0.317 0.000 3.155 146 G HA2 0.279 4.239 3.960 0.000 0.000 0.213 146 G HA3 0.279 4.239 3.960 0.000 0.000 0.213 146 G C 0.192 175.155 174.900 0.105 0.000 1.196 146 G CA 0.133 45.212 45.100 -0.036 0.000 0.846 146 G HN 0.651 nan 8.290 nan 0.000 0.516 147 A N 0.440 123.436 122.820 0.293 0.000 2.293 147 A HA 0.673 4.994 4.320 0.000 0.000 0.312 147 A C -0.172 177.646 177.584 0.390 0.000 1.309 147 A CA -0.516 51.675 52.037 0.256 0.000 0.839 147 A CB 1.037 20.102 19.000 0.109 0.000 1.155 147 A HN 0.709 nan 8.150 nan 0.000 0.501 148 V N -0.025 120.092 119.914 0.339 0.000 3.019 148 V HA 0.917 5.037 4.120 0.000 0.000 0.317 148 V C -0.148 175.997 176.094 0.085 0.000 1.094 148 V CA -0.629 61.779 62.300 0.180 0.000 1.000 148 V CB 1.670 33.443 31.823 -0.083 0.000 1.060 148 V HN 0.616 nan 8.190 nan 0.000 0.443 149 T N 1.628 116.200 114.554 0.030 0.000 2.812 149 T HA 0.617 4.967 4.350 0.000 0.000 0.282 149 T C -0.554 174.130 174.700 -0.026 0.000 0.990 149 T CA -0.376 61.733 62.100 0.016 0.000 0.960 149 T CB 1.418 70.299 68.868 0.022 0.000 0.948 149 T HN 0.747 nan 8.240 nan 0.000 0.438 150 V N 2.539 122.443 119.914 -0.017 0.000 2.275 150 V HA 0.704 4.825 4.120 0.000 0.000 0.272 150 V C 0.330 176.410 176.094 -0.024 0.000 1.028 150 V CA -0.936 61.327 62.300 -0.061 0.000 0.810 150 V CB 0.385 32.193 31.823 -0.025 0.000 1.043 150 V HN 1.077 nan 8.190 nan 0.000 0.453 151 A N 4.341 127.122 122.820 -0.065 0.000 2.312 151 A HA 0.871 5.191 4.320 0.000 0.000 0.326 151 A C -1.208 176.353 177.584 -0.038 0.000 1.172 151 A CA -0.455 51.593 52.037 0.018 0.000 0.821 151 A CB 0.807 19.821 19.000 0.024 0.000 1.166 151 A HN 0.731 nan 8.150 nan 0.000 0.493 152 W N 1.080 122.406 121.300 0.043 0.000 2.719 152 W HA 0.675 5.335 4.660 0.000 0.000 0.352 152 W C -0.063 176.509 176.519 0.087 0.000 1.085 152 W CA -0.216 57.173 57.345 0.074 0.000 1.187 152 W CB 1.691 31.202 29.460 0.085 0.000 1.417 152 W HN 0.636 nan 8.180 nan 0.000 0.557 153 K N 0.852 121.495 120.400 0.404 0.000 2.592 153 K HA 0.680 5.000 4.320 0.000 0.000 0.265 153 K C -1.538 175.191 176.600 0.215 0.000 1.006 153 K CA -0.692 55.746 56.287 0.250 0.000 0.907 153 K CB 0.800 33.388 32.500 0.146 0.000 1.309 153 K HN 0.491 nan 8.250 nan 0.000 0.452 154 A N 2.908 125.817 122.820 0.149 0.000 2.301 154 A HA 0.409 4.729 4.320 0.000 0.000 0.298 154 A C -0.071 177.468 177.584 -0.074 0.000 1.185 154 A CA -0.091 51.880 52.037 -0.110 0.000 0.830 154 A CB 0.007 18.940 19.000 -0.112 0.000 1.112 154 A HN 0.839 nan 8.150 nan 0.000 0.508 155 D N 1.773 122.093 120.400 -0.133 0.000 2.704 155 D HA -0.225 4.415 4.640 0.000 0.000 0.232 155 D C 1.297 177.576 176.300 -0.036 0.000 1.183 155 D CA 2.477 56.428 54.000 -0.082 0.000 0.647 155 D CB -1.232 39.493 40.800 -0.125 0.000 1.013 155 D HN 1.703 nan 8.370 nan 0.000 0.415 156 G N -1.055 107.742 108.800 -0.005 0.000 2.550 156 G HA2 -0.366 3.594 3.960 0.000 0.000 0.233 156 G HA3 -0.366 3.594 3.960 0.000 0.000 0.233 156 G C 0.583 175.498 174.900 0.026 0.000 1.170 156 G CA 0.506 45.613 45.100 0.012 0.000 0.693 156 G HN 0.597 nan 8.290 nan 0.000 0.512 157 S N 3.782 119.495 115.700 0.021 0.000 2.510 157 S HA 0.501 4.971 4.470 0.000 0.000 0.279 157 S C -1.974 172.668 174.600 0.069 0.000 1.284 157 S CA -0.566 57.655 58.200 0.035 0.000 1.059 157 S CB 1.386 64.598 63.200 0.021 0.000 0.901 157 S HN 0.359 nan 8.310 nan 0.000 0.491 158 P HA 0.159 nan 4.420 nan 0.000 0.266 158 P C -0.692 176.675 177.300 0.111 0.000 1.195 158 P CA -0.067 63.092 63.100 0.098 0.000 0.768 158 P CB 0.512 32.257 31.700 0.076 0.000 0.838 159 V N 3.315 123.319 119.914 0.150 0.000 3.130 159 V HA 0.400 4.520 4.120 0.000 0.000 0.310 159 V C 0.480 176.642 176.094 0.114 0.000 1.158 159 V CA -0.432 61.950 62.300 0.138 0.000 1.029 159 V CB 2.727 34.661 31.823 0.184 0.000 1.057 159 V HN 0.468 nan 8.190 nan 0.000 0.436 160 K N 0.979 121.420 120.400 0.068 0.000 2.631 160 K HA 0.339 4.659 4.320 0.000 0.000 0.200 160 K C 1.734 178.328 176.600 -0.011 0.000 1.481 160 K CA 0.907 57.212 56.287 0.030 0.000 1.087 160 K CB 0.173 32.692 32.500 0.031 0.000 1.502 160 K HN 0.751 nan 8.250 nan 0.000 0.560 161 A N 0.931 123.752 122.820 0.001 0.000 2.040 161 A HA -0.242 4.078 4.320 0.000 0.000 0.232 161 A C 1.248 178.808 177.584 -0.040 0.000 1.545 161 A CA 2.662 54.693 52.037 -0.010 0.000 0.720 161 A CB -0.701 18.304 19.000 0.009 0.000 0.833 161 A HN 0.405 nan 8.150 nan 0.000 0.533 162 G N -1.948 106.802 108.800 -0.084 0.000 5.374 162 G HA2 0.487 4.447 3.960 0.000 0.000 0.198 162 G HA3 0.487 4.447 3.960 0.000 0.000 0.198 162 G C -0.341 174.448 174.900 -0.185 0.000 0.812 162 G CA 0.422 45.466 45.100 -0.093 0.000 0.614 162 G HN 1.435 nan 8.290 nan 0.000 0.357 163 V N -1.908 117.872 119.914 -0.224 0.000 2.617 163 V HA 0.982 5.102 4.120 0.000 0.000 0.298 163 V C -0.652 175.243 176.094 -0.331 0.000 1.048 163 V CA -0.796 61.306 62.300 -0.330 0.000 0.964 163 V CB 2.055 33.744 31.823 -0.224 0.000 1.004 163 V HN 0.138 nan 8.190 nan 0.000 0.466 164 E N 1.487 121.404 120.200 -0.471 0.000 2.413 164 E HA 0.717 5.067 4.350 0.000 0.000 0.277 164 E C -1.268 175.208 176.600 -0.206 0.000 0.958 164 E CA -0.413 55.738 56.400 -0.415 0.000 0.779 164 E CB 2.631 31.893 29.700 -0.730 0.000 1.278 164 E HN 0.903 nan 8.360 nan 0.000 0.456 165 T N 1.660 116.161 114.554 -0.089 0.000 3.038 165 T HA 0.273 4.623 4.350 0.000 0.000 0.344 165 T C -0.973 173.739 174.700 0.019 0.000 1.054 165 T CA -0.717 61.389 62.100 0.010 0.000 1.092 165 T CB 0.837 69.738 68.868 0.055 0.000 1.031 165 T HN 0.369 nan 8.240 nan 0.000 0.482 166 T N 4.697 119.275 114.554 0.040 0.000 2.758 166 T HA 0.091 4.441 4.350 0.000 0.000 0.281 166 T C 0.823 175.559 174.700 0.059 0.000 0.963 166 T CA -0.276 61.855 62.100 0.052 0.000 1.201 166 T CB -0.201 68.715 68.868 0.081 0.000 0.906 166 T HN 0.580 nan 8.240 nan 0.000 0.528 167 K N 3.684 124.105 120.400 0.035 0.000 2.440 167 K HA 0.282 4.602 4.320 0.000 0.000 0.270 167 K C -2.409 174.187 176.600 -0.006 0.000 0.980 167 K CA -1.172 55.126 56.287 0.018 0.000 0.953 167 K CB -0.736 31.762 32.500 -0.004 0.000 0.925 167 K HN 0.168 nan 8.250 nan 0.000 0.497 168 P HA -0.125 nan 4.420 nan 0.000 0.274 168 P C -1.025 176.196 177.300 -0.131 0.000 1.224 168 P CA 0.291 63.284 63.100 -0.180 0.000 0.803 168 P CB 0.335 31.720 31.700 -0.524 0.000 0.876 169 S N -0.493 115.148 115.700 -0.099 0.000 2.603 169 S HA 0.313 4.783 4.470 0.000 0.000 0.274 169 S C -0.798 173.946 174.600 0.239 0.000 1.168 169 S CA -0.978 57.244 58.200 0.037 0.000 0.963 169 S CB 1.355 64.590 63.200 0.058 0.000 1.078 169 S HN 0.282 nan 8.310 nan 0.000 0.477 170 K N 3.701 124.279 120.400 0.296 0.000 2.083 170 K HA 0.056 4.376 4.320 0.000 0.000 0.246 170 K C 0.661 177.324 176.600 0.103 0.000 1.160 170 K CA -0.228 56.236 56.287 0.295 0.000 1.060 170 K CB -0.252 32.391 32.500 0.237 0.000 1.417 170 K HN 0.659 nan 8.250 nan 0.000 0.329 171 Q N 2.115 121.962 119.800 0.079 0.000 2.300 171 Q HA -0.001 4.339 4.340 0.000 0.000 0.280 171 Q C 0.273 176.274 176.000 0.002 0.000 1.033 171 Q CA 0.285 56.112 55.803 0.040 0.000 0.903 171 Q CB 1.013 29.780 28.738 0.048 0.000 1.195 171 Q HN 0.422 nan 8.270 nan 0.000 0.386 172 S N 2.589 118.293 115.700 0.007 0.000 2.462 172 S HA -0.277 4.193 4.470 0.000 0.000 0.255 172 S C 0.996 175.583 174.600 -0.023 0.000 1.058 172 S CA 2.119 60.316 58.200 -0.005 0.000 1.019 172 S CB -0.516 62.685 63.200 0.002 0.000 0.801 172 S HN 0.938 nan 8.310 nan 0.000 0.491 173 N N 0.298 118.978 118.700 -0.033 0.000 2.276 173 N HA 0.137 4.877 4.740 0.000 0.000 0.212 173 N C 0.123 175.577 175.510 -0.094 0.000 1.127 173 N CA 0.354 53.373 53.050 -0.051 0.000 0.834 173 N CB -0.181 38.282 38.487 -0.039 0.000 1.014 173 N HN 0.201 nan 8.380 nan 0.000 0.491 174 N N -1.377 117.258 118.700 -0.109 0.000 2.896 174 N HA -0.205 4.535 4.740 0.000 0.000 0.198 174 N C -0.589 174.720 175.510 -0.336 0.000 1.061 174 N CA 1.544 54.485 53.050 -0.182 0.000 1.096 174 N CB -1.009 37.367 38.487 -0.185 0.000 0.963 174 N HN 0.464 nan 8.380 nan 0.000 0.570 175 K N -0.081 120.163 120.400 -0.261 0.000 2.159 175 K HA 0.218 4.538 4.320 0.000 0.000 0.242 175 K C -0.171 176.217 176.600 -0.353 0.000 1.043 175 K CA 0.227 56.336 56.287 -0.297 0.000 0.856 175 K CB 0.156 32.602 32.500 -0.090 0.000 1.072 175 K HN 0.043 nan 8.250 nan 0.000 0.514 176 Y N -1.123 119.048 120.300 -0.215 0.000 2.631 176 Y HA 0.605 5.155 4.550 0.000 0.000 0.328 176 Y C -0.182 175.535 175.900 -0.305 0.000 1.118 176 Y CA -1.228 56.590 58.100 -0.471 0.000 1.206 176 Y CB 1.917 39.772 38.460 -1.007 0.000 1.337 176 Y HN 0.639 nan 8.280 nan 0.000 0.515 177 A N 0.212 123.053 122.820 0.034 0.000 2.566 177 A HA 0.925 5.245 4.320 0.000 0.000 0.297 177 A C -1.649 176.123 177.584 0.313 0.000 1.059 177 A CA -0.095 52.156 52.037 0.356 0.000 0.691 177 A CB 1.170 20.305 19.000 0.226 0.000 1.282 177 A HN 1.132 nan 8.150 nan 0.000 0.401 178 A N 0.538 123.607 122.820 0.415 0.000 2.593 178 A HA 0.963 5.283 4.320 0.000 0.000 0.290 178 A C -0.354 177.338 177.584 0.181 0.000 1.126 178 A CA -0.255 51.944 52.037 0.270 0.000 0.695 178 A CB 1.393 20.595 19.000 0.338 0.000 1.290 178 A HN 1.439 nan 8.150 nan 0.000 0.414 179 S N -0.663 115.126 115.700 0.147 0.000 2.667 179 S HA 0.935 5.405 4.470 0.000 0.000 0.292 179 S C -0.546 174.151 174.600 0.162 0.000 1.126 179 S CA -0.490 57.802 58.200 0.153 0.000 0.881 179 S CB 1.798 65.094 63.200 0.159 0.000 1.132 179 S HN 1.276 nan 8.310 nan 0.000 0.492 180 S N 0.400 116.247 115.700 0.245 0.000 2.552 180 S HA 0.698 5.169 4.470 0.000 0.000 0.272 180 S C -2.315 172.592 174.600 0.513 0.000 1.150 180 S CA -0.683 57.709 58.200 0.321 0.000 0.849 180 S CB 1.063 64.506 63.200 0.405 0.000 1.113 180 S HN 0.794 nan 8.310 nan 0.000 0.458 181 Y N 1.331 121.764 120.300 0.222 0.000 2.482 181 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 181 Y C -1.930 173.651 175.900 -0.532 0.000 1.091 181 Y CA -1.192 56.853 58.100 -0.092 0.000 1.027 181 Y CB 0.453 38.875 38.460 -0.065 0.000 1.306 181 Y HN 0.575 nan 8.280 nan 0.000 0.446 182 L N 3.476 124.288 121.223 -0.684 0.000 2.307 182 L HA 0.667 5.007 4.340 0.000 0.000 0.282 182 L C -0.342 176.363 176.870 -0.276 0.000 1.051 182 L CA -0.613 53.834 54.840 -0.655 0.000 0.804 182 L CB 1.798 43.297 42.059 -0.933 0.000 1.197 182 L HN 0.845 nan 8.230 nan 0.000 0.431 183 S N 4.698 120.299 115.700 -0.164 0.000 2.596 183 S HA 0.728 5.198 4.470 0.000 0.000 0.318 183 S C -0.536 173.982 174.600 -0.138 0.000 1.097 183 S CA -0.524 57.599 58.200 -0.128 0.000 1.080 183 S CB 1.083 64.265 63.200 -0.030 0.000 0.991 183 S HN 0.335 nan 8.310 nan 0.000 0.471 184 L N 1.481 122.606 121.223 -0.163 0.000 2.301 184 L HA 0.686 5.027 4.340 0.000 0.000 0.249 184 L C 0.376 177.205 176.870 -0.068 0.000 1.069 184 L CA -1.137 53.637 54.840 -0.110 0.000 0.865 184 L CB 1.724 43.699 42.059 -0.141 0.000 1.467 184 L HN 0.565 nan 8.230 nan 0.000 0.419 185 T N -3.696 110.853 114.554 -0.009 0.000 2.912 185 T HA 0.386 4.736 4.350 0.000 0.000 0.280 185 T C -2.327 172.428 174.700 0.091 0.000 0.989 185 T CA -1.870 60.246 62.100 0.027 0.000 0.995 185 T CB 1.434 70.325 68.868 0.038 0.000 1.077 185 T HN 0.321 nan 8.240 nan 0.000 0.531 186 P HA 0.105 nan 4.420 nan 0.000 0.237 186 P C 1.029 178.410 177.300 0.135 0.000 1.178 186 P CA 0.364 63.584 63.100 0.201 0.000 0.766 186 P CB 0.154 31.955 31.700 0.169 0.000 0.876 187 E N 0.481 120.744 120.200 0.104 0.000 1.998 187 E HA -0.191 4.159 4.350 0.000 0.000 0.196 187 E C 2.114 178.798 176.600 0.140 0.000 1.003 187 E CA 1.529 57.987 56.400 0.096 0.000 0.829 187 E CB -0.886 28.861 29.700 0.079 0.000 0.777 187 E HN 0.199 nan 8.360 nan 0.000 0.460 188 Q N -0.516 119.371 119.800 0.146 0.000 2.077 188 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 188 Q C 2.093 178.184 176.000 0.151 0.000 0.989 188 Q CA 1.828 57.731 55.803 0.166 0.000 0.853 188 Q CB -0.507 28.289 28.738 0.096 0.000 0.907 188 Q HN 0.546 nan 8.270 nan 0.000 0.418 189 W N 2.405 123.670 121.300 -0.058 0.000 2.418 189 W HA -0.178 4.482 4.660 0.000 0.000 0.292 189 W C 1.692 178.274 176.519 0.105 0.000 1.213 189 W CA 1.466 58.776 57.345 -0.060 0.000 1.283 189 W CB 0.052 29.417 29.460 -0.159 0.000 1.119 189 W HN 0.101 nan 8.180 nan 0.000 0.542 190 K N 0.911 121.323 120.400 0.021 0.000 2.167 190 K HA -0.107 4.213 4.320 0.000 0.000 0.203 190 K C 1.782 178.384 176.600 0.003 0.000 1.052 190 K CA 1.824 58.039 56.287 -0.120 0.000 0.956 190 K CB -0.857 31.603 32.500 -0.066 0.000 0.735 190 K HN -0.007 nan 8.250 nan 0.000 0.451 191 S N 0.185 115.988 115.700 0.171 0.000 2.701 191 S HA 0.041 4.511 4.470 0.000 0.000 0.220 191 S C -0.282 174.476 174.600 0.263 0.000 0.954 191 S CA -0.833 57.483 58.200 0.194 0.000 0.936 191 S CB -0.746 62.556 63.200 0.170 0.000 0.777 191 S HN 0.390 nan 8.310 nan 0.000 0.518 192 H N -0.053 119.022 119.070 0.009 0.000 2.679 192 H HA 0.436 4.992 4.556 0.000 0.000 0.367 192 H C 0.384 175.658 175.328 -0.090 0.000 1.162 192 H CA -1.334 54.672 56.048 -0.071 0.000 1.181 192 H CB 1.532 31.150 29.762 -0.240 0.000 1.693 192 H HN 0.070 nan 8.280 nan 0.000 0.538 193 R N 0.750 121.256 120.500 0.010 0.000 2.062 193 R HA 0.013 4.353 4.340 0.000 0.000 0.226 193 R C 0.458 176.768 176.300 0.017 0.000 1.125 193 R CA 0.928 57.021 56.100 -0.012 0.000 0.966 193 R CB 0.200 30.485 30.300 -0.025 0.000 0.861 193 R HN 0.499 nan 8.270 nan 0.000 0.433 194 S N -1.125 114.584 115.700 0.016 0.000 2.541 194 S HA 0.512 4.982 4.470 0.000 0.000 0.271 194 S C -1.519 173.113 174.600 0.052 0.000 1.133 194 S CA -0.975 57.282 58.200 0.095 0.000 0.876 194 S CB 1.354 64.597 63.200 0.071 0.000 1.105 194 S HN 0.113 nan 8.310 nan 0.000 0.470 195 Y N 1.074 121.516 120.300 0.238 0.000 2.462 195 Y HA 0.717 5.267 4.550 0.000 0.000 0.346 195 Y C 0.451 176.493 175.900 0.238 0.000 0.976 195 Y CA -0.190 58.078 58.100 0.280 0.000 1.044 195 Y CB 2.688 41.369 38.460 0.368 0.000 1.230 195 Y HN 1.062 nan 8.280 nan 0.000 0.455 196 S N 0.283 116.206 115.700 0.373 0.000 2.667 196 S HA 0.718 5.188 4.470 0.000 0.000 0.292 196 S C -1.515 173.103 174.600 0.031 0.000 1.126 196 S CA -0.911 57.398 58.200 0.182 0.000 0.881 196 S CB 1.868 65.116 63.200 0.080 0.000 1.132 196 S HN 0.742 nan 8.310 nan 0.000 0.492 197 c N 1.255 119.700 118.600 -0.259 0.000 2.397 197 c HA 0.710 5.280 4.570 0.000 0.000 0.325 197 c C -0.881 172.995 174.090 -0.356 0.000 1.201 197 c CA -0.040 55.903 56.329 -0.644 0.000 1.377 197 c CB 0.473 42.390 42.510 -0.987 0.000 2.038 197 c HN 0.988 nan 8.230 nan 0.000 0.457 198 Q N 4.351 123.966 119.800 -0.309 0.000 2.325 198 Q HA 0.725 5.065 4.340 0.000 0.000 0.270 198 Q C -1.706 174.193 176.000 -0.169 0.000 1.020 198 Q CA -0.401 55.297 55.803 -0.176 0.000 0.785 198 Q CB 1.718 30.398 28.738 -0.097 0.000 1.259 198 Q HN 0.655 nan 8.270 nan 0.000 0.452 199 V N 4.191 124.018 119.914 -0.145 0.000 2.357 199 V HA 0.302 4.422 4.120 0.000 0.000 0.281 199 V C -0.436 175.610 176.094 -0.080 0.000 1.015 199 V CA -0.618 61.600 62.300 -0.137 0.000 0.827 199 V CB 1.581 33.283 31.823 -0.201 0.000 1.018 199 V HN 0.895 nan 8.190 nan 0.000 0.432 200 T N 3.030 117.561 114.554 -0.038 0.000 2.884 200 T HA 0.513 4.863 4.350 0.000 0.000 0.298 200 T C -0.331 174.419 174.700 0.084 0.000 0.998 200 T CA -0.120 61.986 62.100 0.010 0.000 1.124 200 T CB 0.430 69.303 68.868 0.009 0.000 0.931 200 T HN 0.899 nan 8.240 nan 0.000 0.531 201 H N 0.833 119.883 119.070 -0.034 0.000 3.343 201 H HA 0.197 4.753 4.556 0.000 0.000 0.330 201 H C -0.717 174.614 175.328 0.004 0.000 1.405 201 H CA -0.322 55.722 56.048 -0.008 0.000 1.622 201 H CB -0.001 29.752 29.762 -0.016 0.000 2.184 201 H HN 0.828 nan 8.280 nan 0.000 0.433 202 E N 3.803 123.859 120.200 -0.241 0.000 2.246 202 E HA -0.269 4.081 4.350 0.000 0.000 0.211 202 E C 1.043 177.610 176.600 -0.055 0.000 1.278 202 E CA 1.195 57.488 56.400 -0.178 0.000 0.694 202 E CB -1.320 28.232 29.700 -0.247 0.000 1.166 202 E HN 1.249 nan 8.360 nan 0.000 0.370 203 G N 0.384 109.165 108.800 -0.033 0.000 3.909 203 G HA2 -0.417 3.543 3.960 0.000 0.000 0.218 203 G HA3 -0.417 3.543 3.960 0.000 0.000 0.218 203 G C 0.369 175.273 174.900 0.006 0.000 1.404 203 G CA 0.389 45.482 45.100 -0.010 0.000 0.905 203 G HN 1.011 nan 8.290 nan 0.000 0.589 204 S N 2.074 117.787 115.700 0.022 0.000 2.629 204 S HA 0.442 4.912 4.470 0.000 0.000 0.302 204 S C 0.116 174.732 174.600 0.025 0.000 1.244 204 S CA 1.497 59.715 58.200 0.030 0.000 1.098 204 S CB 0.033 63.265 63.200 0.053 0.000 0.858 204 S HN 0.928 nan 8.310 nan 0.000 0.502 205 T N 5.928 120.485 114.554 0.005 0.000 2.815 205 T HA 0.470 4.820 4.350 0.000 0.000 0.289 205 T C -0.575 174.109 174.700 -0.026 0.000 1.000 205 T CA -0.515 61.579 62.100 -0.011 0.000 0.958 205 T CB 1.244 70.107 68.868 -0.009 0.000 0.944 205 T HN 0.658 nan 8.240 nan 0.000 0.442 206 V N 2.852 122.737 119.914 -0.047 0.000 2.881 206 V HA 0.803 4.923 4.120 0.000 0.000 0.316 206 V C -0.843 175.204 176.094 -0.078 0.000 1.070 206 V CA -0.621 61.644 62.300 -0.058 0.000 0.976 206 V CB 2.012 33.797 31.823 -0.064 0.000 1.038 206 V HN 0.915 nan 8.190 nan 0.000 0.446 207 E N 2.657 122.814 120.200 -0.072 0.000 2.383 207 E HA 0.620 4.970 4.350 0.000 0.000 0.275 207 E C -1.845 174.711 176.600 -0.073 0.000 0.918 207 E CA -0.961 55.392 56.400 -0.078 0.000 0.764 207 E CB 2.321 31.992 29.700 -0.048 0.000 1.252 207 E HN 0.635 nan 8.360 nan 0.000 0.449 208 K N 0.855 121.207 120.400 -0.081 0.000 2.513 208 K HA 0.418 4.738 4.320 0.000 0.000 0.251 208 K C -1.731 174.864 176.600 -0.008 0.000 0.939 208 K CA -0.429 55.824 56.287 -0.058 0.000 0.793 208 K CB 2.299 34.744 32.500 -0.093 0.000 1.241 208 K HN 0.330 nan 8.250 nan 0.000 0.431 209 T N 2.532 117.103 114.554 0.028 0.000 2.842 209 T HA 0.390 4.740 4.350 0.000 0.000 0.308 209 T C -0.850 173.924 174.700 0.123 0.000 1.041 209 T CA -0.735 61.417 62.100 0.086 0.000 0.964 209 T CB 0.442 69.348 68.868 0.063 0.000 0.972 209 T HN 0.352 nan 8.240 nan 0.000 0.460 210 V N 1.345 121.386 119.914 0.211 0.000 2.435 210 V HA 0.995 5.116 4.120 0.000 0.000 0.290 210 V C 0.046 176.370 176.094 0.382 0.000 1.030 210 V CA -1.105 61.356 62.300 0.269 0.000 0.881 210 V CB 0.994 32.979 31.823 0.270 0.000 0.983 210 V HN 0.907 nan 8.190 nan 0.000 0.445 211 A N 5.306 128.293 122.820 0.279 0.000 2.294 211 A HA 0.950 5.270 4.320 0.000 0.000 0.330 211 A C -2.669 174.917 177.584 0.004 0.000 1.133 211 A CA -1.980 50.147 52.037 0.151 0.000 0.836 211 A CB 0.867 19.906 19.000 0.064 0.000 1.190 211 A HN 0.816 nan 8.150 nan 0.000 0.492 212 P HA 0.367 nan 4.420 nan 0.000 0.286 212 P C -0.962 176.148 177.300 -0.316 0.000 1.321 212 P CA 0.283 62.896 63.100 -0.811 0.000 0.790 212 P CB 0.979 32.080 31.700 -0.999 0.000 0.897 213 T N 0.859 115.327 114.554 -0.143 0.000 2.881 213 T HA 0.235 4.585 4.350 0.000 0.000 0.290 213 T C 0.730 175.453 174.700 0.038 0.000 1.000 213 T CA -0.676 61.404 62.100 -0.033 0.000 0.978 213 T CB 1.723 70.604 68.868 0.022 0.000 0.997 213 T HN 0.256 nan 8.240 nan 0.000 0.443 214 E N 0.257 120.464 120.200 0.012 0.000 2.489 214 E HA 0.130 4.480 4.350 0.000 0.000 0.193 214 E C 1.290 177.928 176.600 0.064 0.000 1.057 214 E CA -0.155 56.270 56.400 0.042 0.000 0.866 214 E CB -1.211 28.491 29.700 0.002 0.000 0.916 214 E HN 0.724 nan 8.360 nan 0.000 0.500 215 C N 0.514 119.851 119.300 0.061 0.000 0.168 215 C HA -0.238 4.222 4.460 0.000 0.000 0.017 215 C C 0.489 175.501 174.990 0.036 0.000 0.171 215 C CA 2.492 61.541 59.018 0.053 0.000 0.499 215 C CB -1.336 26.442 27.740 0.064 0.000 3.212 215 C HN 1.215 nan 8.230 nan 0.000 1.118 216 S N 0.000 115.720 115.700 0.034 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.215 58.200 0.025 0.000 1.107 216 S CB 0.000 63.211 63.200 0.018 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517