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 1y18_1_E DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.021 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 L N 4.401 125.647 121.223 0.038 0.000 2.380 2 L HA 0.442 4.782 4.340 0.000 0.000 0.273 2 L C -1.280 175.598 176.870 0.013 0.000 1.138 2 L CA 0.046 54.893 54.840 0.010 0.000 0.832 2 L CB 1.373 43.416 42.059 -0.026 0.000 1.124 2 L HN 0.342 nan 8.230 nan 0.000 0.454 3 V N 6.101 126.018 119.914 0.006 0.000 2.409 3 V HA 0.347 4.467 4.120 0.000 0.000 0.290 3 V C -0.361 175.740 176.094 0.011 0.000 1.017 3 V CA -0.759 61.551 62.300 0.017 0.000 0.841 3 V CB 1.716 33.553 31.823 0.023 0.000 1.003 3 V HN 0.529 nan 8.190 nan 0.000 0.426 4 V N 4.538 124.460 119.914 0.013 0.000 2.461 4 V HA 0.457 4.577 4.120 0.000 0.000 0.275 4 V C 0.491 176.605 176.094 0.034 0.000 1.047 4 V CA 0.127 62.431 62.300 0.006 0.000 0.955 4 V CB 1.596 33.410 31.823 -0.015 0.000 0.988 4 V HN 0.953 nan 8.190 nan 0.000 0.471 5 T N 5.854 120.428 114.554 0.032 0.000 2.863 5 T HA 0.627 4.977 4.350 0.000 0.000 0.285 5 T C -0.665 174.071 174.700 0.060 0.000 1.009 5 T CA -0.698 61.431 62.100 0.048 0.000 0.989 5 T CB 1.702 70.596 68.868 0.043 0.000 1.004 5 T HN 0.711 nan 8.240 nan 0.000 0.455 6 Q N 1.102 120.945 119.800 0.072 0.000 2.451 6 Q HA 0.374 4.714 4.340 0.000 0.000 0.281 6 Q C -0.775 175.276 176.000 0.085 0.000 1.099 6 Q CA -1.335 54.528 55.803 0.100 0.000 0.806 6 Q CB 1.975 30.784 28.738 0.117 0.000 1.419 6 Q HN 0.635 nan 8.270 nan 0.000 0.427 7 E N 0.865 121.122 120.200 0.095 0.000 2.384 7 E HA 0.058 4.408 4.350 0.000 0.000 0.266 7 E C -0.158 176.481 176.600 0.064 0.000 1.012 7 E CA 0.132 56.575 56.400 0.072 0.000 0.901 7 E CB 0.946 30.688 29.700 0.070 0.000 0.967 7 E HN 0.525 nan 8.360 nan 0.000 0.435 8 S N 1.541 117.270 115.700 0.048 0.000 2.365 8 S HA -0.059 4.411 4.470 0.000 0.000 0.225 8 S C 0.799 175.423 174.600 0.041 0.000 1.039 8 S CA 1.553 59.775 58.200 0.038 0.000 1.033 8 S CB -0.053 63.166 63.200 0.032 0.000 0.887 8 S HN 0.818 nan 8.310 nan 0.000 0.447 12 T N 0.278 114.874 114.554 0.070 0.000 2.861 12 T HA 0.658 5.008 4.350 0.000 0.000 0.287 12 T C -0.686 174.050 174.700 0.061 0.000 1.003 12 T CA -0.502 61.650 62.100 0.087 0.000 0.977 12 T CB 2.269 71.203 68.868 0.109 0.000 0.996 12 T HN 0.635 nan 8.240 nan 0.000 0.448 13 T N 1.000 115.586 114.554 0.054 0.000 2.864 13 T HA 0.658 5.008 4.350 0.000 0.000 0.299 13 T C -0.886 173.826 174.700 0.019 0.000 1.166 13 T CA -0.511 61.603 62.100 0.023 0.000 1.007 13 T CB 1.439 70.304 68.868 -0.004 0.000 1.219 13 T HN 0.483 nan 8.240 nan 0.000 0.506 14 S N 2.930 118.630 115.700 0.001 0.000 2.608 14 S HA 0.625 5.095 4.470 0.000 0.000 0.291 14 S C -2.589 171.995 174.600 -0.028 0.000 1.146 14 S CA -1.055 57.139 58.200 -0.011 0.000 1.043 14 S CB 1.271 64.466 63.200 -0.009 0.000 1.037 14 S HN 0.596 nan 8.310 nan 0.000 0.520 15 P HA 0.148 nan 4.420 nan 0.000 0.266 15 P C 1.045 178.319 177.300 -0.044 0.000 1.193 15 P CA 1.057 64.132 63.100 -0.043 0.000 0.770 15 P CB 0.139 31.812 31.700 -0.045 0.000 0.836 16 G N 0.557 109.325 108.800 -0.053 0.000 2.284 16 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 16 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 16 G C 0.392 175.257 174.900 -0.058 0.000 0.997 16 G CA 0.248 45.316 45.100 -0.054 0.000 0.621 16 G HN 0.580 nan 8.290 nan 0.000 0.534 17 E N 0.122 120.289 120.200 -0.055 0.000 2.376 17 E HA 0.547 4.897 4.350 0.000 0.000 0.254 17 E C -0.108 176.445 176.600 -0.077 0.000 1.213 17 E CA 0.167 56.534 56.400 -0.055 0.000 0.945 17 E CB 0.522 30.197 29.700 -0.041 0.000 1.057 17 E HN 0.134 nan 8.360 nan 0.000 0.479 18 T N 0.723 115.232 114.554 -0.075 0.000 2.807 18 T HA 0.451 4.801 4.350 0.000 0.000 0.279 18 T C -1.276 173.370 174.700 -0.090 0.000 0.993 18 T CA -0.526 61.516 62.100 -0.097 0.000 0.970 18 T CB 1.369 70.184 68.868 -0.088 0.000 0.950 18 T HN 0.176 nan 8.240 nan 0.000 0.441 19 V N 2.927 122.770 119.914 -0.118 0.000 2.876 19 V HA 0.791 4.911 4.120 0.000 0.000 0.312 19 V C -1.013 175.001 176.094 -0.134 0.000 1.085 19 V CA -0.315 61.923 62.300 -0.104 0.000 0.945 19 V CB 2.650 34.419 31.823 -0.091 0.000 1.017 19 V HN 0.943 nan 8.190 nan 0.000 0.428 20 T N 6.787 121.278 114.554 -0.105 0.000 2.881 20 T HA 0.619 4.969 4.350 0.000 0.000 0.291 20 T C -1.117 173.528 174.700 -0.092 0.000 0.990 20 T CA -0.258 61.768 62.100 -0.122 0.000 0.976 20 T CB 1.132 69.950 68.868 -0.083 0.000 0.970 20 T HN 0.398 nan 8.240 nan 0.000 0.438 21 L N 3.808 124.942 121.223 -0.149 0.000 2.307 21 L HA 0.628 4.968 4.340 0.000 0.000 0.282 21 L C 1.076 177.993 176.870 0.079 0.000 1.051 21 L CA -0.402 54.417 54.840 -0.035 0.000 0.804 21 L CB 1.279 43.301 42.059 -0.061 0.000 1.197 21 L HN 0.769 nan 8.230 nan 0.000 0.431 22 T N -1.405 113.269 114.554 0.201 0.000 2.952 22 T HA 0.626 4.976 4.350 0.000 0.000 0.286 22 T C -0.510 174.400 174.700 0.349 0.000 1.024 22 T CA -0.766 61.488 62.100 0.256 0.000 1.029 22 T CB 1.685 70.635 68.868 0.138 0.000 1.094 22 T HN 0.643 nan 8.240 nan 0.000 0.515 23 c N 3.532 122.305 118.600 0.288 0.000 2.522 23 c HA 0.709 5.279 4.570 0.000 0.000 0.344 23 c C -0.270 173.870 174.090 0.084 0.000 1.104 23 c CA -0.708 55.709 56.329 0.146 0.000 1.317 23 c CB -0.463 42.077 42.510 0.050 0.000 1.896 23 c HN 1.178 nan 8.230 nan 0.000 0.443 24 R N 3.681 124.214 120.500 0.054 0.000 2.664 24 R HA 0.800 5.140 4.340 0.000 0.000 0.286 24 R C -0.495 175.812 176.300 0.011 0.000 0.967 24 R CA -0.294 55.827 56.100 0.035 0.000 0.933 24 R CB 1.666 31.990 30.300 0.039 0.000 1.146 24 R HN 0.565 nan 8.270 nan 0.000 0.468 25 S N 0.516 116.216 115.700 0.001 0.000 2.541 25 S HA 0.120 4.590 4.470 0.000 0.000 0.283 25 S C 0.451 175.047 174.600 -0.005 0.000 1.196 25 S CA -0.672 57.520 58.200 -0.013 0.000 1.062 25 S CB 1.158 64.341 63.200 -0.028 0.000 1.009 25 S HN 0.709 nan 8.310 nan 0.000 0.502 26 S N 2.781 118.478 115.700 -0.006 0.000 2.871 26 S HA 0.383 4.853 4.470 0.000 0.000 0.254 26 S C -0.110 174.487 174.600 -0.004 0.000 1.088 26 S CA -0.518 57.682 58.200 0.000 0.000 1.166 26 S CB -0.827 62.375 63.200 0.004 0.000 0.826 26 S HN 0.532 nan 8.310 nan 0.000 0.471 27 V N 1.265 121.175 119.914 -0.006 0.000 2.932 27 V HA 0.699 4.819 4.120 0.000 0.000 0.307 27 V C -0.185 175.896 176.094 -0.022 0.000 1.147 27 V CA -0.480 61.811 62.300 -0.016 0.000 0.951 27 V CB 2.267 34.093 31.823 0.006 0.000 1.031 27 V HN 0.638 nan 8.190 nan 0.000 0.426 28 T N -1.726 112.798 114.554 -0.051 0.000 2.883 28 T HA 0.370 4.720 4.350 0.000 0.000 0.296 28 T C 1.155 175.785 174.700 -0.117 0.000 1.117 28 T CA 0.143 62.205 62.100 -0.064 0.000 1.006 28 T CB 1.613 70.441 68.868 -0.066 0.000 1.191 28 T HN 0.774 nan 8.240 nan 0.000 0.508 29 T N 0.290 114.780 114.554 -0.107 0.000 2.714 29 T HA -0.237 4.113 4.350 0.000 0.000 0.268 29 T C 2.030 176.475 174.700 -0.425 0.000 1.036 29 T CA 1.982 63.992 62.100 -0.150 0.000 1.148 29 T CB -1.169 67.656 68.868 -0.071 0.000 0.856 29 T HN 0.942 nan 8.240 nan 0.000 0.462 30 S N 1.300 116.740 115.700 -0.433 0.000 2.603 30 S HA 0.032 4.503 4.470 0.000 0.000 0.229 30 S C 1.499 175.604 174.600 -0.823 0.000 0.972 30 S CA 0.628 58.401 58.200 -0.712 0.000 0.935 30 S CB -0.730 62.323 63.200 -0.245 0.000 0.769 30 S HN 0.667 nan 8.310 nan 0.000 0.536 31 N N 0.043 118.435 118.700 -0.513 0.000 2.392 31 N HA 0.140 4.880 4.740 0.000 0.000 0.177 31 N C -0.808 174.660 175.510 -0.069 0.000 1.066 31 N CA -0.005 52.926 53.050 -0.199 0.000 0.895 31 N CB -0.135 38.286 38.487 -0.109 0.000 0.988 31 N HN 0.319 nan 8.380 nan 0.000 0.457 32 Y N -0.635 119.704 120.300 0.065 0.000 3.225 32 Y HA -0.284 4.266 4.550 0.000 0.000 0.211 32 Y C 0.550 176.466 175.900 0.027 0.000 1.223 32 Y CA -0.303 57.819 58.100 0.036 0.000 1.284 32 Y CB -2.762 35.697 38.460 -0.001 0.000 1.367 32 Y HN 0.010 nan 8.280 nan 0.000 0.566 33 A N 0.412 123.290 122.820 0.097 0.000 2.608 33 A HA 0.288 4.608 4.320 0.000 0.000 0.239 33 A C 0.868 178.507 177.584 0.091 0.000 1.018 33 A CA 1.480 53.547 52.037 0.051 0.000 0.766 33 A CB 0.170 19.229 19.000 0.099 0.000 0.928 33 A HN 0.589 nan 8.150 nan 0.000 0.512 34 T N 2.178 116.706 114.554 -0.043 0.000 2.903 34 T HA 0.624 4.974 4.350 0.000 0.000 0.299 34 T C -1.449 173.199 174.700 -0.086 0.000 1.093 34 T CA -0.427 61.704 62.100 0.052 0.000 1.002 34 T CB 0.506 69.397 68.868 0.038 0.000 1.127 34 T HN 0.625 nan 8.240 nan 0.000 0.488 35 W N 2.011 123.395 121.300 0.140 0.000 2.761 35 W HA 0.746 5.406 4.660 0.000 0.000 0.340 35 W C -1.098 175.562 176.519 0.235 0.000 1.072 35 W CA -0.568 56.902 57.345 0.208 0.000 1.215 35 W CB 1.866 31.438 29.460 0.187 0.000 1.420 35 W HN 0.456 nan 8.180 nan 0.000 0.519 36 V N 2.029 122.269 119.914 0.543 0.000 2.789 36 V HA 0.402 4.522 4.120 0.000 0.000 0.311 36 V C -0.666 175.717 176.094 0.481 0.000 1.073 36 V CA -1.212 61.360 62.300 0.454 0.000 0.921 36 V CB 1.794 33.886 31.823 0.449 0.000 1.009 36 V HN 0.522 nan 8.190 nan 0.000 0.426 37 Q N 2.962 122.937 119.800 0.292 0.000 2.316 37 Q HA 0.477 4.818 4.340 0.000 0.000 0.264 37 Q C -0.871 175.100 176.000 -0.049 0.000 0.987 37 Q CA -0.442 55.383 55.803 0.036 0.000 0.852 37 Q CB 1.935 30.635 28.738 -0.064 0.000 1.287 37 Q HN 0.861 nan 8.270 nan 0.000 0.448 38 E N 4.553 124.641 120.200 -0.187 0.000 2.129 38 E HA 0.295 4.645 4.350 0.000 0.000 0.268 38 E C -1.183 175.183 176.600 -0.391 0.000 0.900 38 E CA -0.373 55.736 56.400 -0.484 0.000 0.755 38 E CB 1.071 30.488 29.700 -0.472 0.000 1.117 38 E HN 0.453 nan 8.360 nan 0.000 0.410 39 K N 4.014 124.189 120.400 -0.375 0.000 2.185 39 K HA 0.435 4.756 4.320 0.000 0.000 0.240 39 K C -2.516 173.931 176.600 -0.256 0.000 0.983 39 K CA -2.226 53.911 56.287 -0.249 0.000 0.873 39 K CB 1.324 33.721 32.500 -0.171 0.000 1.118 39 K HN 0.370 nan 8.250 nan 0.000 0.441 40 P HA -0.133 nan 4.420 nan 0.000 0.263 40 P C -1.040 176.119 177.300 -0.235 0.000 1.168 40 P CA 0.969 63.951 63.100 -0.196 0.000 0.759 40 P CB 0.241 31.861 31.700 -0.133 0.000 0.782 41 D N 1.567 121.753 120.400 -0.357 0.000 3.027 41 D HA -0.140 4.500 4.640 0.000 0.000 0.219 41 D C -0.362 175.739 176.300 -0.333 0.000 1.110 41 D CA 0.334 54.099 54.000 -0.392 0.000 0.841 41 D CB -1.831 38.865 40.800 -0.174 0.000 1.096 41 D HN 0.682 nan 8.370 nan 0.000 0.435 42 H N -2.113 116.909 119.070 -0.080 0.000 2.677 42 H HA -0.197 4.359 4.556 0.000 0.000 0.321 42 H C 0.264 175.566 175.328 -0.043 0.000 1.171 42 H CA 0.852 56.884 56.048 -0.027 0.000 1.139 42 H CB -2.087 27.777 29.762 0.171 0.000 1.515 42 H HN 0.419 nan 8.280 nan 0.000 0.423 43 L N 1.166 122.254 121.223 -0.226 0.000 2.283 43 L HA 0.373 4.713 4.340 0.000 0.000 0.281 43 L C 0.282 176.996 176.870 -0.260 0.000 1.033 43 L CA -0.342 54.428 54.840 -0.117 0.000 0.848 43 L CB 0.323 42.316 42.059 -0.110 0.000 1.226 43 L HN -0.050 nan 8.230 nan 0.000 0.429 44 F N 0.866 120.826 119.950 0.016 0.000 2.425 44 F HA 0.626 5.153 4.527 0.000 0.000 0.331 44 F C 0.594 176.405 175.800 0.020 0.000 1.085 44 F CA -0.498 57.512 58.000 0.017 0.000 1.028 44 F CB 2.123 41.120 39.000 -0.005 0.000 1.177 44 F HN 0.197 nan 8.300 nan 0.000 0.487 45 T N 1.018 115.689 114.554 0.196 0.000 2.971 45 T HA 0.509 4.859 4.350 0.000 0.000 0.304 45 T C -0.072 174.712 174.700 0.140 0.000 1.038 45 T CA -0.963 61.210 62.100 0.122 0.000 1.007 45 T CB 1.600 70.497 68.868 0.047 0.000 1.055 45 T HN 0.882 nan 8.240 nan 0.000 0.451 46 G N 1.545 110.417 108.800 0.121 0.000 2.406 46 G HA2 0.501 4.461 3.960 0.000 0.000 0.251 46 G HA3 0.501 4.461 3.960 0.000 0.000 0.251 46 G C 0.456 175.413 174.900 0.095 0.000 1.271 46 G CA -0.372 44.807 45.100 0.132 0.000 0.859 46 G HN 0.728 nan 8.290 nan 0.000 0.540 47 L N 2.005 123.307 121.223 0.132 0.000 2.541 47 L HA 0.381 4.721 4.340 0.000 0.000 0.187 47 L C 0.437 177.362 176.870 0.092 0.000 1.098 47 L CA 0.228 55.099 54.840 0.052 0.000 0.846 47 L CB -0.025 42.044 42.059 0.017 0.000 1.151 47 L HN 0.313 nan 8.230 nan 0.000 0.492 48 I N -0.385 120.305 120.570 0.199 0.000 2.740 48 I HA 0.597 4.768 4.170 0.000 0.000 0.303 48 I C -0.175 176.069 176.117 0.212 0.000 1.044 48 I CA -0.354 61.069 61.300 0.205 0.000 1.064 48 I CB 1.545 39.702 38.000 0.261 0.000 1.249 48 I HN 0.016 nan 8.210 nan 0.000 0.433 49 G N 0.763 109.657 108.800 0.157 0.000 2.659 49 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 49 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 49 G C 0.175 175.152 174.900 0.129 0.000 1.369 49 G CA -0.201 44.974 45.100 0.125 0.000 0.937 49 G HN 1.057 nan 8.290 nan 0.000 0.485 50 G N -0.085 108.802 108.800 0.145 0.000 2.273 50 G HA2 0.012 3.972 3.960 0.000 0.000 0.280 50 G HA3 0.012 3.972 3.960 0.000 0.000 0.280 50 G C 1.108 176.106 174.900 0.163 0.000 1.047 50 G CA 1.362 46.571 45.100 0.182 0.000 0.869 50 G HN 2.079 nan 8.290 nan 0.000 0.502 51 T N -1.641 113.019 114.554 0.177 0.000 12.788 51 T HA -0.392 3.958 4.350 0.000 0.000 0.415 51 T C 1.466 176.266 174.700 0.168 0.000 1.469 51 T CA 2.585 64.790 62.100 0.175 0.000 2.411 51 T CB -1.301 67.636 68.868 0.115 0.000 2.796 51 T HN 1.850 nan 8.240 nan 0.000 0.707 52 N N 0.268 119.041 118.700 0.122 0.000 2.143 52 N HA 0.262 5.002 4.740 0.000 0.000 0.229 52 N C -0.637 174.921 175.510 0.079 0.000 1.294 52 N CA -0.201 52.904 53.050 0.091 0.000 0.883 52 N CB 0.422 38.948 38.487 0.065 0.000 1.148 52 N HN 0.226 nan 8.380 nan 0.000 0.511 53 K N 1.217 121.671 120.400 0.089 0.000 2.248 53 K HA 0.280 4.600 4.320 0.000 0.000 0.281 53 K C -0.086 176.560 176.600 0.076 0.000 1.054 53 K CA -0.395 55.935 56.287 0.071 0.000 0.903 53 K CB 1.540 34.077 32.500 0.062 0.000 1.077 53 K HN 0.178 nan 8.250 nan 0.000 0.474 54 R N 1.779 122.318 120.500 0.066 0.000 2.539 54 R HA 0.434 4.774 4.340 0.000 0.000 0.275 54 R C -0.550 175.783 176.300 0.054 0.000 1.077 54 R CA -0.125 56.014 56.100 0.066 0.000 1.097 54 R CB 0.647 30.988 30.300 0.068 0.000 1.018 54 R HN 0.730 nan 8.270 nan 0.000 0.483 55 A N 5.551 128.400 122.820 0.049 0.000 2.322 55 A HA 0.432 4.752 4.320 0.000 0.000 0.269 55 A C -2.149 175.453 177.584 0.030 0.000 1.094 55 A CA -1.714 50.346 52.037 0.038 0.000 0.807 55 A CB 0.139 19.163 19.000 0.039 0.000 1.047 55 A HN 0.696 nan 8.150 nan 0.000 0.487 56 P HA 0.194 nan 4.420 nan 0.000 0.265 56 P C 0.816 178.130 177.300 0.023 0.000 1.193 56 P CA 1.529 64.643 63.100 0.024 0.000 0.765 56 P CB 0.792 32.503 31.700 0.019 0.000 0.823 57 G N 1.434 110.249 108.800 0.026 0.000 2.175 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 57 G C -0.095 174.824 174.900 0.031 0.000 0.982 57 G CA -0.151 44.965 45.100 0.027 0.000 0.641 57 G HN 0.538 nan 8.290 nan 0.000 0.527 58 V N 3.891 123.825 119.914 0.033 0.000 2.406 58 V HA 0.451 4.571 4.120 0.000 0.000 0.272 58 V C -0.935 175.232 176.094 0.123 0.000 1.043 58 V CA -1.348 60.974 62.300 0.037 0.000 0.915 58 V CB 1.303 33.117 31.823 -0.014 0.000 0.988 58 V HN 0.289 nan 8.190 nan 0.000 0.466 59 P HA 0.013 nan 4.420 nan 0.000 0.267 59 P C 0.536 177.963 177.300 0.212 0.000 1.201 59 P CA -0.006 63.214 63.100 0.200 0.000 0.775 59 P CB 0.935 32.773 31.700 0.230 0.000 0.854 60 A N 3.322 126.205 122.820 0.105 0.000 2.216 60 A HA -0.142 4.178 4.320 0.000 0.000 0.214 60 A C 2.071 179.666 177.584 0.018 0.000 1.160 60 A CA 0.714 52.792 52.037 0.068 0.000 0.725 60 A CB -0.751 18.268 19.000 0.031 0.000 0.784 60 A HN 0.508 nan 8.150 nan 0.000 0.472 61 R N -1.437 119.041 120.500 -0.036 0.000 2.241 61 R HA -0.039 4.301 4.340 0.000 0.000 0.224 61 R C -0.582 175.496 176.300 -0.370 0.000 1.101 61 R CA 0.455 56.417 56.100 -0.231 0.000 0.995 61 R CB -0.235 29.844 30.300 -0.368 0.000 0.870 61 R HN 0.510 nan 8.270 nan 0.000 0.463 62 F N 0.632 120.545 119.950 -0.062 0.000 2.404 62 F HA 0.206 4.733 4.527 0.000 0.000 0.339 62 F C 0.528 176.276 175.800 -0.088 0.000 1.105 62 F CA -0.458 57.485 58.000 -0.096 0.000 1.087 62 F CB 1.635 40.593 39.000 -0.069 0.000 1.143 62 F HN -0.143 nan 8.300 nan 0.000 0.491 63 S N 0.893 116.616 115.700 0.038 0.000 2.550 63 S HA 0.887 5.357 4.470 0.000 0.000 0.270 63 S C -0.696 173.869 174.600 -0.057 0.000 1.145 63 S CA -0.928 57.272 58.200 0.000 0.000 0.852 63 S CB 1.565 64.751 63.200 -0.023 0.000 1.119 63 S HN 0.907 nan 8.310 nan 0.000 0.465 64 G N 0.202 108.991 108.800 -0.018 0.000 2.511 64 G HA2 0.855 4.815 3.960 0.000 0.000 0.318 64 G HA3 0.855 4.815 3.960 0.000 0.000 0.318 64 G C -0.617 174.298 174.900 0.024 0.000 1.210 64 G CA -0.411 44.681 45.100 -0.013 0.000 0.969 64 G HN 1.910 nan 8.290 nan 0.000 0.484 65 S N -1.071 114.661 115.700 0.053 0.000 2.688 65 S HA 0.423 4.893 4.470 0.000 0.000 0.266 65 S C -1.570 173.074 174.600 0.074 0.000 1.061 65 S CA -0.920 57.312 58.200 0.052 0.000 0.844 65 S CB 0.562 63.774 63.200 0.019 0.000 1.103 65 S HN 0.653 nan 8.310 nan 0.000 0.471 66 L N 1.250 122.507 121.223 0.056 0.000 2.282 66 L HA 0.630 4.970 4.340 0.000 0.000 0.288 66 L C -0.913 175.981 176.870 0.039 0.000 1.033 66 L CA -0.679 54.194 54.840 0.055 0.000 0.807 66 L CB 1.168 43.251 42.059 0.040 0.000 1.209 66 L HN 0.606 nan 8.230 nan 0.000 0.423 67 I N 3.074 123.670 120.570 0.043 0.000 2.439 67 I HA 0.436 4.606 4.170 0.000 0.000 0.285 67 I C 0.859 176.995 176.117 0.031 0.000 1.021 67 I CA -0.215 61.102 61.300 0.030 0.000 1.091 67 I CB 1.560 39.576 38.000 0.027 0.000 1.242 67 I HN 0.856 nan 8.210 nan 0.000 0.439 68 G N 6.192 115.005 108.800 0.022 0.000 2.583 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 68 G C 0.264 175.177 174.900 0.022 0.000 1.203 68 G CA 0.429 45.541 45.100 0.020 0.000 0.987 68 G HN 0.653 nan 8.290 nan 0.000 0.554 69 D N 1.817 122.231 120.400 0.023 0.000 2.342 69 D HA 0.186 4.826 4.640 0.000 0.000 0.221 69 D C 1.364 177.682 176.300 0.030 0.000 1.101 69 D CA 0.446 54.458 54.000 0.020 0.000 0.837 69 D CB 0.392 41.202 40.800 0.015 0.000 0.938 69 D HN 0.457 nan 8.370 nan 0.000 0.508 70 R N 0.311 120.838 120.500 0.045 0.000 2.902 70 R HA 0.742 5.082 4.340 0.000 0.000 0.258 70 R C -0.423 175.935 176.300 0.096 0.000 1.071 70 R CA -0.844 55.297 56.100 0.069 0.000 1.024 70 R CB 1.640 31.990 30.300 0.083 0.000 1.184 70 R HN -0.094 nan 8.270 nan 0.000 0.492 71 A N 0.589 123.496 122.820 0.146 0.000 2.306 71 A HA 0.829 5.149 4.320 0.000 0.000 0.330 71 A C -0.935 176.852 177.584 0.339 0.000 1.146 71 A CA -0.406 51.762 52.037 0.219 0.000 0.827 71 A CB 1.370 20.509 19.000 0.231 0.000 1.178 71 A HN 0.737 nan 8.150 nan 0.000 0.490 72 A N 0.516 123.511 122.820 0.293 0.000 2.587 72 A HA 0.687 5.007 4.320 0.000 0.000 0.293 72 A C -1.626 175.840 177.584 -0.197 0.000 1.087 72 A CA -0.432 51.692 52.037 0.145 0.000 0.692 72 A CB 1.329 20.354 19.000 0.042 0.000 1.291 72 A HN 1.758 nan 8.150 nan 0.000 0.407 73 L N 0.870 121.702 121.223 -0.653 0.000 2.325 73 L HA 0.759 5.099 4.340 0.000 0.000 0.281 73 L C -0.603 175.981 176.870 -0.476 0.000 1.004 73 L CA 0.337 54.658 54.840 -0.864 0.000 0.823 73 L CB 1.908 42.945 42.059 -1.702 0.000 1.236 73 L HN 0.617 nan 8.230 nan 0.000 0.415 74 T N 6.613 120.985 114.554 -0.303 0.000 2.792 74 T HA 0.590 4.940 4.350 0.000 0.000 0.280 74 T C -0.191 174.350 174.700 -0.265 0.000 0.990 74 T CA -0.101 61.856 62.100 -0.237 0.000 0.960 74 T CB 0.715 69.487 68.868 -0.159 0.000 0.939 74 T HN 0.424 nan 8.240 nan 0.000 0.439 75 I N 4.110 124.488 120.570 -0.320 0.000 2.328 75 I HA 0.297 4.467 4.170 0.000 0.000 0.287 75 I C 0.850 176.769 176.117 -0.331 0.000 1.012 75 I CA -0.777 60.241 61.300 -0.469 0.000 1.195 75 I CB 1.294 38.971 38.000 -0.537 0.000 1.350 75 I HN 0.603 nan 8.210 nan 0.000 0.464 76 T N 1.495 115.864 114.554 -0.308 0.000 2.837 76 T HA 0.547 4.897 4.350 0.000 0.000 0.285 76 T C 0.802 175.381 174.700 -0.201 0.000 0.984 76 T CA -0.216 61.763 62.100 -0.203 0.000 1.049 76 T CB 1.597 70.375 68.868 -0.151 0.000 0.947 76 T HN 1.029 nan 8.240 nan 0.000 0.472 77 G N 1.678 110.390 108.800 -0.146 0.000 2.333 77 G HA2 0.131 4.091 3.960 0.000 0.000 0.296 77 G HA3 0.131 4.091 3.960 0.000 0.000 0.296 77 G C 0.335 175.151 174.900 -0.140 0.000 1.059 77 G CA -0.283 44.744 45.100 -0.121 0.000 1.050 77 G HN 1.580 nan 8.290 nan 0.000 0.508 78 A N -0.093 122.643 122.820 -0.140 0.000 2.567 78 A HA 0.476 4.796 4.320 0.000 0.000 0.240 78 A C 0.741 178.278 177.584 -0.078 0.000 1.053 78 A CA 0.875 52.836 52.037 -0.126 0.000 0.755 78 A CB 0.266 19.209 19.000 -0.094 0.000 0.978 78 A HN 0.754 nan 8.150 nan 0.000 0.507 79 Q N 0.440 120.207 119.800 -0.055 0.000 2.359 79 Q HA 0.402 4.742 4.340 0.000 0.000 0.275 79 Q C 1.298 177.296 176.000 -0.004 0.000 1.082 79 Q CA -0.074 55.713 55.803 -0.027 0.000 0.849 79 Q CB 1.489 30.218 28.738 -0.013 0.000 1.377 79 Q HN 0.897 nan 8.270 nan 0.000 0.452 80 T N -2.283 112.262 114.554 -0.015 0.000 2.881 80 T HA -0.154 4.196 4.350 0.000 0.000 0.270 80 T C 0.989 175.693 174.700 0.007 0.000 1.068 80 T CA 1.427 63.515 62.100 -0.020 0.000 1.131 80 T CB -0.066 68.774 68.868 -0.048 0.000 0.871 80 T HN 0.515 nan 8.240 nan 0.000 0.479 81 E N 1.479 121.693 120.200 0.023 0.000 2.401 81 E HA -0.041 4.309 4.350 0.000 0.000 0.199 81 E C 1.412 178.073 176.600 0.102 0.000 1.023 81 E CA 0.798 57.225 56.400 0.046 0.000 0.859 81 E CB -0.254 29.479 29.700 0.054 0.000 0.780 81 E HN 0.582 nan 8.360 nan 0.000 0.523 82 D N 0.921 121.401 120.400 0.132 0.000 2.349 82 D HA -0.059 4.581 4.640 0.000 0.000 0.215 82 D C -0.158 176.295 176.300 0.255 0.000 1.016 82 D CA 0.213 54.367 54.000 0.257 0.000 0.870 82 D CB -0.152 40.779 40.800 0.218 0.000 0.917 82 D HN 0.423 nan 8.370 nan 0.000 0.524 83 E N 1.068 121.344 120.200 0.127 0.000 2.328 83 E HA 0.389 4.739 4.350 0.000 0.000 0.265 83 E C -0.015 176.606 176.600 0.034 0.000 1.057 83 E CA -0.141 56.319 56.400 0.099 0.000 0.916 83 E CB 0.989 30.712 29.700 0.038 0.000 0.993 83 E HN 0.015 nan 8.360 nan 0.000 0.446 84 A N 3.667 126.489 122.820 0.004 0.000 2.457 84 A HA 0.516 4.836 4.320 0.000 0.000 0.305 84 A C -1.435 175.999 177.584 -0.250 0.000 1.110 84 A CA -0.915 51.001 52.037 -0.202 0.000 0.616 84 A CB 0.746 19.499 19.000 -0.411 0.000 1.371 84 A HN 0.527 nan 8.150 nan 0.000 0.525 85 I N 0.740 121.100 120.570 -0.349 0.000 2.378 85 I HA 0.442 4.612 4.170 0.000 0.000 0.291 85 I C -1.490 174.408 176.117 -0.365 0.000 0.992 85 I CA -0.317 60.829 61.300 -0.256 0.000 1.154 85 I CB 1.350 39.248 38.000 -0.170 0.000 1.315 85 I HN 0.550 nan 8.210 nan 0.000 0.448 86 Y N 5.879 126.186 120.300 0.013 0.000 2.331 86 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 86 Y C -0.434 175.560 175.900 0.156 0.000 0.976 86 Y CA -0.472 57.754 58.100 0.210 0.000 1.137 86 Y CB 1.058 39.704 38.460 0.311 0.000 1.172 86 Y HN 0.314 nan 8.280 nan 0.000 0.478 87 F N 2.849 123.067 119.950 0.447 0.000 2.443 87 F HA 0.580 5.107 4.527 0.000 0.000 0.335 87 F C 0.201 176.070 175.800 0.116 0.000 1.104 87 F CA -0.997 57.181 58.000 0.296 0.000 1.013 87 F CB 1.139 40.308 39.000 0.283 0.000 1.136 87 F HN 0.564 nan 8.300 nan 0.000 0.470 88 c N 1.632 120.207 118.600 -0.042 0.000 2.529 88 c HA 1.007 5.577 4.570 0.000 0.000 0.329 88 c C -0.526 173.390 174.090 -0.289 0.000 1.194 88 c CA -0.723 55.181 56.329 -0.708 0.000 1.779 88 c CB 0.627 42.196 42.510 -1.567 0.000 2.322 88 c HN 1.092 nan 8.230 nan 0.000 0.500 89 A N 2.901 125.460 122.820 -0.434 0.000 2.486 89 A HA 0.844 5.164 4.320 0.000 0.000 0.300 89 A C -1.239 176.159 177.584 -0.311 0.000 1.048 89 A CA -0.571 51.180 52.037 -0.477 0.000 0.696 89 A CB 1.004 19.442 19.000 -0.937 0.000 1.278 89 A HN 1.038 nan 8.150 nan 0.000 0.405 90 L N 1.698 122.778 121.223 -0.239 0.000 2.346 90 L HA 0.489 4.829 4.340 0.000 0.000 0.274 90 L C -0.620 176.207 176.870 -0.071 0.000 1.007 90 L CA -0.543 54.224 54.840 -0.122 0.000 0.818 90 L CB 1.958 43.940 42.059 -0.128 0.000 1.284 90 L HN 0.857 nan 8.230 nan 0.000 0.424 91 W N 4.246 125.464 121.300 -0.136 0.000 2.316 91 W HA 0.208 4.868 4.660 0.000 0.000 0.308 91 W C -0.490 175.947 176.519 -0.138 0.000 1.106 91 W CA -0.310 56.971 57.345 -0.107 0.000 1.262 91 W CB 1.324 30.837 29.460 0.089 0.000 1.233 91 W HN 0.511 nan 8.180 nan 0.000 0.447 92 N N 4.488 122.645 118.700 -0.906 0.000 3.091 92 N HA 0.055 4.795 4.740 0.000 0.000 0.255 92 N C 0.680 175.745 175.510 -0.741 0.000 1.204 92 N CA 0.774 53.398 53.050 -0.710 0.000 0.990 92 N CB 0.518 38.593 38.487 -0.685 0.000 1.260 92 N HN 0.647 nan 8.380 nan 0.000 0.502 93 S N 3.327 118.680 115.700 -0.579 0.000 1.728 93 S HA -0.359 4.111 4.470 0.000 0.000 0.226 93 S C 0.719 175.219 174.600 -0.166 0.000 0.868 93 S CA 2.546 60.630 58.200 -0.194 0.000 1.531 93 S CB -1.486 61.671 63.200 -0.071 0.000 2.005 93 S HN 0.816 nan 8.310 nan 0.000 0.534 94 N N 1.317 119.763 118.700 -0.422 0.000 2.143 94 N HA 0.244 4.984 4.740 0.000 0.000 0.229 94 N C -0.068 175.202 175.510 -0.401 0.000 1.294 94 N CA 0.352 53.301 53.050 -0.168 0.000 0.883 94 N CB 0.389 38.884 38.487 0.013 0.000 1.148 94 N HN 0.927 nan 8.380 nan 0.000 0.511 95 H N -1.662 116.602 119.070 -1.343 0.000 3.042 95 H HA 0.471 5.027 4.556 0.000 0.000 0.346 95 H C -1.842 172.964 175.328 -0.869 0.000 1.294 95 H CA -1.102 54.445 56.048 -0.834 0.000 1.141 95 H CB 0.717 30.272 29.762 -0.344 0.000 1.872 95 H HN -0.001 nan 8.280 nan 0.000 0.541 96 L N 1.706 122.812 121.223 -0.194 0.000 2.295 96 L HA 0.527 4.867 4.340 0.000 0.000 0.285 96 L C -1.012 175.747 176.870 -0.185 0.000 1.035 96 L CA -0.515 54.273 54.840 -0.088 0.000 0.806 96 L CB 1.272 43.406 42.059 0.126 0.000 1.214 96 L HN 0.508 nan 8.230 nan 0.000 0.426 97 V N 5.525 125.274 119.914 -0.274 0.000 2.444 97 V HA 0.422 4.542 4.120 0.000 0.000 0.294 97 V C -0.242 175.744 176.094 -0.180 0.000 1.022 97 V CA -0.532 61.676 62.300 -0.152 0.000 0.850 97 V CB 1.176 32.913 31.823 -0.144 0.000 0.992 97 V HN 0.528 nan 8.190 nan 0.000 0.426 98 F N 2.126 122.066 119.950 -0.016 0.000 2.370 98 F HA 0.707 5.234 4.527 0.000 0.000 0.324 98 F C 1.233 177.059 175.800 0.043 0.000 1.116 98 F CA 0.384 58.387 58.000 0.005 0.000 1.123 98 F CB 1.202 40.201 39.000 -0.002 0.000 1.238 98 F HN 0.601 nan 8.300 nan 0.000 0.536 99 G N -0.008 108.976 108.800 0.307 0.000 2.537 99 G HA2 0.406 4.366 3.960 0.000 0.000 0.297 99 G HA3 0.406 4.366 3.960 0.000 0.000 0.297 99 G C 0.872 175.954 174.900 0.302 0.000 1.310 99 G CA -0.340 44.879 45.100 0.198 0.000 1.027 99 G HN 0.879 nan 8.290 nan 0.000 0.505 100 G N -1.620 107.291 108.800 0.185 0.000 2.813 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.209 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.209 100 G C 0.976 175.900 174.900 0.039 0.000 1.150 100 G CA 0.968 46.175 45.100 0.179 0.000 0.785 100 G HN 1.953 nan 8.290 nan 0.000 0.535 101 G N -1.499 107.230 108.800 -0.119 0.000 2.705 101 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 101 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 101 G C -0.527 174.239 174.900 -0.223 0.000 1.285 101 G CA -0.348 44.394 45.100 -0.596 0.000 0.800 101 G HN 0.611 nan 8.290 nan 0.000 0.611 102 T N 2.869 117.364 114.554 -0.099 0.000 2.812 102 T HA 0.519 4.869 4.350 0.000 0.000 0.282 102 T C 0.073 174.815 174.700 0.070 0.000 0.990 102 T CA -0.708 61.422 62.100 0.050 0.000 0.960 102 T CB 1.700 70.671 68.868 0.173 0.000 0.948 102 T HN 0.602 nan 8.240 nan 0.000 0.438 103 K N 3.449 123.880 120.400 0.051 0.000 2.285 103 K HA 0.302 4.622 4.320 0.000 0.000 0.286 103 K C -0.845 175.836 176.600 0.135 0.000 1.072 103 K CA -0.836 55.495 56.287 0.072 0.000 0.913 103 K CB 0.446 32.978 32.500 0.054 0.000 1.067 103 K HN 0.457 nan 8.250 nan 0.000 0.479 104 L N 4.144 125.487 121.223 0.200 0.000 2.264 104 L HA 0.368 4.708 4.340 0.000 0.000 0.289 104 L C -0.267 176.709 176.870 0.177 0.000 1.044 104 L CA 0.041 55.008 54.840 0.211 0.000 0.807 104 L CB 1.072 43.325 42.059 0.324 0.000 1.192 104 L HN 0.638 nan 8.230 nan 0.000 0.425 105 E N 4.165 124.460 120.200 0.157 0.000 2.179 105 E HA 0.412 4.762 4.350 0.000 0.000 0.275 105 E C -1.276 175.406 176.600 0.136 0.000 0.945 105 E CA -0.877 55.628 56.400 0.176 0.000 0.792 105 E CB 1.428 31.270 29.700 0.237 0.000 1.125 105 E HN 0.601 nan 8.360 nan 0.000 0.397 106 I N 4.543 125.171 120.570 0.098 0.000 2.312 106 I HA 0.151 4.321 4.170 0.000 0.000 0.290 106 I C 0.302 176.417 176.117 -0.003 0.000 1.008 106 I CA -0.238 61.083 61.300 0.035 0.000 1.226 106 I CB 1.146 39.142 38.000 -0.006 0.000 1.371 106 I HN 0.408 nan 8.210 nan 0.000 0.468 107 K N 6.680 127.095 120.400 0.026 0.000 2.414 107 K HA 0.374 4.694 4.320 0.000 0.000 0.272 107 K C -0.177 176.292 176.600 -0.218 0.000 0.993 107 K CA -0.104 56.179 56.287 -0.007 0.000 0.964 107 K CB 0.613 33.166 32.500 0.090 0.000 0.925 107 K HN 0.715 nan 8.250 nan 0.000 0.487 108 R N -0.090 120.122 120.500 -0.481 0.000 2.795 108 R HA 0.282 4.622 4.340 0.000 0.000 0.268 108 R C -1.066 175.074 176.300 -0.266 0.000 1.041 108 R CA -0.858 54.996 56.100 -0.411 0.000 0.927 108 R CB -0.017 29.964 30.300 -0.533 0.000 1.235 108 R HN 0.602 nan 8.270 nan 0.000 0.463 109 T N -1.002 113.478 114.554 -0.124 0.000 2.903 109 T HA 0.262 4.612 4.350 0.000 0.000 0.314 109 T C 0.583 175.348 174.700 0.109 0.000 1.078 109 T CA -0.767 61.336 62.100 0.006 0.000 1.114 109 T CB 0.551 69.423 68.868 0.007 0.000 0.987 109 T HN 0.359 nan 8.240 nan 0.000 0.548 110 V N 1.764 121.789 119.914 0.184 0.000 2.673 110 V HA 0.434 4.554 4.120 0.000 0.000 0.303 110 V C 0.738 176.979 176.094 0.245 0.000 1.046 110 V CA 0.099 62.562 62.300 0.272 0.000 1.126 110 V CB -0.019 31.907 31.823 0.171 0.000 0.934 110 V HN 1.240 nan 8.190 nan 0.000 0.487 111 A N 4.647 127.679 122.820 0.353 0.000 2.411 111 A HA 0.801 5.121 4.320 0.000 0.000 0.285 111 A C 0.051 177.841 177.584 0.344 0.000 1.129 111 A CA -0.174 52.029 52.037 0.277 0.000 0.736 111 A CB 1.004 20.135 19.000 0.218 0.000 1.186 111 A HN 1.310 nan 8.150 nan 0.000 0.445 112 A N 4.496 127.471 122.820 0.258 0.000 2.445 112 A HA 0.649 4.969 4.320 0.000 0.000 0.242 112 A C -2.081 175.550 177.584 0.079 0.000 1.075 112 A CA -0.935 51.227 52.037 0.208 0.000 0.777 112 A CB -0.292 18.794 19.000 0.144 0.000 1.013 112 A HN 0.607 nan 8.150 nan 0.000 0.493 113 P HA 0.247 nan 4.420 nan 0.000 0.276 113 P C -0.716 176.549 177.300 -0.058 0.000 1.244 113 P CA -0.317 62.768 63.100 -0.026 0.000 0.801 113 P CB 1.112 32.610 31.700 -0.336 0.000 1.006 114 S N 0.541 116.228 115.700 -0.021 0.000 2.438 114 S HA 0.348 4.818 4.470 0.000 0.000 0.293 114 S C 0.165 174.526 174.600 -0.399 0.000 1.141 114 S CA -0.626 57.460 58.200 -0.189 0.000 1.080 114 S CB 0.627 63.807 63.200 -0.034 0.000 0.978 114 S HN 0.199 nan 8.310 nan 0.000 0.479 115 V N 4.309 123.881 119.914 -0.570 0.000 2.532 115 V HA 0.598 4.718 4.120 0.000 0.000 0.295 115 V C -0.871 174.707 176.094 -0.859 0.000 1.041 115 V CA -0.469 61.522 62.300 -0.515 0.000 0.926 115 V CB 0.743 32.381 31.823 -0.308 0.000 0.992 115 V HN 0.770 nan 8.190 nan 0.000 0.457 116 F N 4.040 123.957 119.950 -0.056 0.000 2.569 116 F HA 0.629 5.156 4.527 0.000 0.000 0.312 116 F C -0.282 175.391 175.800 -0.213 0.000 1.109 116 F CA -0.564 57.331 58.000 -0.174 0.000 0.919 116 F CB 1.858 40.746 39.000 -0.188 0.000 1.211 116 F HN 0.288 nan 8.300 nan 0.000 0.446 117 I N 3.045 123.535 120.570 -0.133 0.000 2.433 117 I HA 0.549 4.719 4.170 0.000 0.000 0.292 117 I C -1.714 174.270 176.117 -0.221 0.000 1.001 117 I CA -0.689 60.621 61.300 0.018 0.000 1.119 117 I CB 1.157 39.289 38.000 0.221 0.000 1.289 117 I HN 0.447 nan 8.210 nan 0.000 0.438 118 F N 8.633 128.728 119.950 0.242 0.000 2.427 118 F HA 0.517 5.044 4.527 0.000 0.000 0.348 118 F C -2.076 173.711 175.800 -0.021 0.000 1.125 118 F CA -2.165 55.879 58.000 0.072 0.000 0.989 118 F CB 1.219 40.254 39.000 0.058 0.000 1.165 118 F HN 0.274 nan 8.300 nan 0.000 0.442 119 P HA 0.176 nan 4.420 nan 0.000 0.274 119 P C -2.643 174.538 177.300 -0.200 0.000 1.246 119 P CA -1.463 61.349 63.100 -0.479 0.000 0.795 119 P CB 0.337 31.388 31.700 -1.082 0.000 1.006 120 P HA 0.025 nan 4.420 nan 0.000 0.271 120 P C 0.156 177.357 177.300 -0.165 0.000 1.218 120 P CA 0.089 63.042 63.100 -0.246 0.000 0.780 120 P CB 0.362 31.787 31.700 -0.459 0.000 0.901 121 S N 0.918 116.548 115.700 -0.117 0.000 2.603 121 S HA 0.095 4.565 4.470 0.000 0.000 0.268 121 S C 0.871 175.432 174.600 -0.065 0.000 1.317 121 S CA -0.286 57.868 58.200 -0.076 0.000 1.012 121 S CB 0.411 63.573 63.200 -0.063 0.000 0.926 121 S HN 0.338 nan 8.310 nan 0.000 0.539 122 D N 0.804 121.182 120.400 -0.036 0.000 2.144 122 D HA -0.091 4.549 4.640 0.000 0.000 0.200 122 D C 1.753 178.040 176.300 -0.022 0.000 0.978 122 D CA 1.222 55.212 54.000 -0.018 0.000 0.833 122 D CB -0.273 40.525 40.800 -0.004 0.000 0.961 122 D HN 0.860 nan 8.370 nan 0.000 0.470 123 E N 0.556 120.740 120.200 -0.028 0.000 2.085 123 E HA -0.229 4.121 4.350 0.000 0.000 0.194 123 E C 1.970 178.549 176.600 -0.034 0.000 0.994 123 E CA 0.914 57.298 56.400 -0.027 0.000 0.801 123 E CB 0.053 29.736 29.700 -0.028 0.000 0.743 123 E HN 0.276 nan 8.360 nan 0.000 0.453 124 Q N 0.298 120.068 119.800 -0.050 0.000 2.119 124 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 124 Q C 2.352 178.317 176.000 -0.058 0.000 0.972 124 Q CA 0.854 56.621 55.803 -0.061 0.000 0.847 124 Q CB -0.009 28.677 28.738 -0.087 0.000 0.903 124 Q HN 0.364 nan 8.270 nan 0.000 0.433 125 L N 0.423 121.612 121.223 -0.055 0.000 2.131 125 L HA -0.201 4.139 4.340 0.000 0.000 0.210 125 L C 2.424 179.288 176.870 -0.011 0.000 1.092 125 L CA 1.242 56.062 54.840 -0.033 0.000 0.759 125 L CB -0.268 41.790 42.059 -0.002 0.000 0.903 125 L HN 0.191 nan 8.230 nan 0.000 0.435 126 K N -0.056 120.337 120.400 -0.011 0.000 2.152 126 K HA -0.165 4.155 4.320 0.000 0.000 0.206 126 K C 2.102 178.698 176.600 -0.008 0.000 1.048 126 K CA 1.637 57.921 56.287 -0.005 0.000 0.933 126 K CB -0.098 32.398 32.500 -0.007 0.000 0.721 126 K HN 0.337 nan 8.250 nan 0.000 0.447 127 S N -1.019 114.672 115.700 -0.016 0.000 2.603 127 S HA 0.047 4.517 4.470 0.000 0.000 0.229 127 S C 1.396 175.988 174.600 -0.013 0.000 0.972 127 S CA 0.623 58.813 58.200 -0.016 0.000 0.935 127 S CB 0.107 63.292 63.200 -0.024 0.000 0.769 127 S HN 0.468 nan 8.310 nan 0.000 0.536 128 G N -0.135 108.660 108.800 -0.009 0.000 2.199 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 128 G C 0.176 175.071 174.900 -0.008 0.000 0.982 128 G CA 0.298 45.397 45.100 -0.002 0.000 0.632 128 G HN 0.724 nan 8.290 nan 0.000 0.529 129 T N 0.147 114.684 114.554 -0.028 0.000 2.932 129 T HA 0.801 5.151 4.350 0.000 0.000 0.289 129 T C -0.177 174.464 174.700 -0.098 0.000 1.039 129 T CA 0.290 62.361 62.100 -0.047 0.000 1.024 129 T CB 2.142 70.981 68.868 -0.048 0.000 1.090 129 T HN 1.506 nan 8.240 nan 0.000 0.496 130 A N 1.418 124.151 122.820 -0.144 0.000 2.353 130 A HA 0.702 5.022 4.320 0.000 0.000 0.299 130 A C -0.324 177.094 177.584 -0.277 0.000 1.089 130 A CA -0.680 51.178 52.037 -0.299 0.000 0.736 130 A CB 1.103 19.788 19.000 -0.525 0.000 1.195 130 A HN 0.617 nan 8.150 nan 0.000 0.447 131 S N 1.201 116.751 115.700 -0.250 0.000 2.433 131 S HA 0.526 4.996 4.470 0.000 0.000 0.310 131 S C -0.318 174.170 174.600 -0.186 0.000 1.097 131 S CA -0.401 57.685 58.200 -0.189 0.000 1.103 131 S CB 1.187 64.317 63.200 -0.117 0.000 0.992 131 S HN 0.591 nan 8.310 nan 0.000 0.469 132 V N 4.722 124.516 119.914 -0.201 0.000 2.370 132 V HA 0.456 4.576 4.120 0.000 0.000 0.283 132 V C -0.186 175.961 176.094 0.089 0.000 1.023 132 V CA -0.606 61.649 62.300 -0.074 0.000 0.857 132 V CB 1.518 33.242 31.823 -0.166 0.000 0.985 132 V HN 0.640 nan 8.190 nan 0.000 0.443 133 V N 3.988 124.109 119.914 0.345 0.000 2.513 133 V HA 0.446 4.566 4.120 0.000 0.000 0.299 133 V C -0.144 176.366 176.094 0.693 0.000 1.035 133 V CA -0.514 62.074 62.300 0.479 0.000 0.889 133 V CB 1.778 33.790 31.823 0.314 0.000 0.988 133 V HN 0.983 nan 8.190 nan 0.000 0.440 134 c N 6.620 125.596 118.600 0.627 0.000 2.369 134 c HA 0.776 5.346 4.570 0.000 0.000 0.322 134 c C -0.616 173.661 174.090 0.311 0.000 1.258 134 c CA -0.589 55.958 56.329 0.364 0.000 1.487 134 c CB 0.437 42.924 42.510 -0.039 0.000 2.165 134 c HN 0.860 nan 8.230 nan 0.000 0.483 135 L N 6.801 128.238 121.223 0.357 0.000 2.305 135 L HA 0.735 5.076 4.340 0.000 0.000 0.284 135 L C -1.190 175.849 176.870 0.281 0.000 1.013 135 L CA -0.114 54.953 54.840 0.379 0.000 0.819 135 L CB 1.223 43.629 42.059 0.579 0.000 1.227 135 L HN 0.585 nan 8.230 nan 0.000 0.417 136 L N 5.350 126.699 121.223 0.210 0.000 2.280 136 L HA 0.509 4.849 4.340 0.000 0.000 0.287 136 L C -0.333 176.763 176.870 0.377 0.000 1.023 136 L CA 0.019 54.935 54.840 0.128 0.000 0.819 136 L CB 0.977 42.959 42.059 -0.129 0.000 1.212 136 L HN 0.610 nan 8.230 nan 0.000 0.420 137 N N 3.056 121.971 118.700 0.358 0.000 2.399 137 N HA 0.340 5.080 4.740 0.000 0.000 0.295 137 N C -0.663 175.039 175.510 0.320 0.000 1.048 137 N CA -0.340 52.928 53.050 0.363 0.000 0.886 137 N CB 0.970 39.695 38.487 0.397 0.000 1.185 137 N HN 0.398 nan 8.380 nan 0.000 0.487 138 N N 2.090 120.895 118.700 0.176 0.000 2.637 138 N HA -0.235 4.505 4.740 0.000 0.000 0.287 138 N C -1.160 174.416 175.510 0.109 0.000 1.130 138 N CA 0.972 54.049 53.050 0.046 0.000 0.764 138 N CB -1.131 37.391 38.487 0.058 0.000 0.935 138 N HN 0.416 nan 8.380 nan 0.000 0.558 139 F N -0.578 119.406 119.950 0.057 0.000 2.618 139 F HA 0.845 5.372 4.527 0.000 0.000 0.332 139 F C -0.516 175.414 175.800 0.217 0.000 1.061 139 F CA -1.395 56.617 58.000 0.020 0.000 0.974 139 F CB 1.265 40.086 39.000 -0.298 0.000 1.310 139 F HN 0.082 nan 8.300 nan 0.000 0.491 140 Y N 1.477 122.000 120.300 0.371 0.000 2.474 140 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 140 Y C -2.971 173.226 175.900 0.496 0.000 1.160 140 Y CA -2.097 56.231 58.100 0.379 0.000 1.056 140 Y CB 2.209 40.766 38.460 0.162 0.000 1.330 140 Y HN 0.531 nan 8.280 nan 0.000 0.447 141 P HA 0.109 nan 4.420 nan 0.000 0.288 141 P C 0.266 177.571 177.300 0.009 0.000 1.291 141 P CA 0.006 62.673 63.100 -0.722 0.000 0.766 141 P CB 1.051 32.464 31.700 -0.480 0.000 1.242 142 R N -0.477 119.945 120.500 -0.129 0.000 2.115 142 R HA -0.049 4.291 4.340 0.000 0.000 0.226 142 R C 0.068 176.442 176.300 0.124 0.000 1.100 142 R CA 0.930 56.976 56.100 -0.090 0.000 0.980 142 R CB -0.618 29.315 30.300 -0.611 0.000 0.875 142 R HN 0.492 nan 8.270 nan 0.000 0.445 143 E N 0.456 120.685 120.200 0.049 0.000 2.383 143 E HA 0.156 4.506 4.350 0.000 0.000 0.257 143 E C -0.901 175.775 176.600 0.127 0.000 1.079 143 E CA 0.318 56.746 56.400 0.047 0.000 0.934 143 E CB 0.810 30.503 29.700 -0.011 0.000 0.978 143 E HN 0.249 nan 8.360 nan 0.000 0.462 144 A N 3.835 126.683 122.820 0.046 0.000 2.488 144 A HA 0.525 4.845 4.320 0.000 0.000 0.298 144 A C -0.936 176.604 177.584 -0.074 0.000 1.044 144 A CA -0.895 51.114 52.037 -0.046 0.000 0.693 144 A CB 1.297 20.093 19.000 -0.340 0.000 1.272 144 A HN 0.399 nan 8.150 nan 0.000 0.402 145 K N 2.284 122.637 120.400 -0.079 0.000 2.307 145 K HA 0.638 4.958 4.320 0.000 0.000 0.263 145 K C -1.567 174.967 176.600 -0.110 0.000 0.973 145 K CA -0.365 55.879 56.287 -0.072 0.000 0.846 145 K CB 1.434 33.903 32.500 -0.052 0.000 1.100 145 K HN 0.444 nan 8.250 nan 0.000 0.438 146 V N 4.982 124.832 119.914 -0.107 0.000 2.384 146 V HA 0.272 4.392 4.120 0.000 0.000 0.287 146 V C -0.604 175.396 176.094 -0.157 0.000 1.020 146 V CA -0.705 61.491 62.300 -0.175 0.000 0.850 146 V CB 1.467 33.174 31.823 -0.193 0.000 0.987 146 V HN 0.809 nan 8.190 nan 0.000 0.436 147 Q N 3.191 122.873 119.800 -0.197 0.000 2.333 147 Q HA 0.434 4.774 4.340 0.000 0.000 0.267 147 Q C -1.481 174.420 176.000 -0.165 0.000 1.012 147 Q CA -0.493 55.245 55.803 -0.108 0.000 0.824 147 Q CB 2.548 31.252 28.738 -0.056 0.000 1.290 147 Q HN 0.711 nan 8.270 nan 0.000 0.449 148 W N 2.167 123.469 121.300 0.003 0.000 2.438 148 W HA 0.415 5.075 4.660 0.000 0.000 0.324 148 W C -0.183 176.322 176.519 -0.023 0.000 1.119 148 W CA -0.373 56.978 57.345 0.010 0.000 1.221 148 W CB 1.149 30.636 29.460 0.044 0.000 1.253 148 W HN 0.249 nan 8.180 nan 0.000 0.555 149 K N 2.251 122.788 120.400 0.228 0.000 2.541 149 K HA 0.487 4.807 4.320 0.000 0.000 0.250 149 K C -1.451 175.131 176.600 -0.029 0.000 0.950 149 K CA -0.856 55.463 56.287 0.053 0.000 0.805 149 K CB 2.184 34.672 32.500 -0.020 0.000 1.166 149 K HN 0.130 nan 8.250 nan 0.000 0.430 150 V N 3.310 123.131 119.914 -0.155 0.000 2.313 150 V HA 0.136 4.256 4.120 0.000 0.000 0.278 150 V C -0.242 175.573 176.094 -0.466 0.000 1.017 150 V CA -0.631 61.414 62.300 -0.424 0.000 0.823 150 V CB 0.948 32.504 31.823 -0.445 0.000 1.010 150 V HN 0.865 nan 8.190 nan 0.000 0.443 151 D N 4.294 124.448 120.400 -0.410 0.000 2.705 151 D HA -0.203 4.437 4.640 0.000 0.000 0.240 151 D C 0.742 176.923 176.300 -0.199 0.000 1.137 151 D CA 1.096 54.929 54.000 -0.279 0.000 0.677 151 D CB -0.945 39.694 40.800 -0.269 0.000 1.049 151 D HN 0.971 nan 8.370 nan 0.000 0.427 152 N N -2.403 116.201 118.700 -0.160 0.000 2.708 152 N HA -0.238 4.502 4.740 0.000 0.000 0.251 152 N C -0.211 175.240 175.510 -0.099 0.000 1.123 152 N CA 1.291 54.277 53.050 -0.108 0.000 0.739 152 N CB -0.776 37.661 38.487 -0.083 0.000 1.113 152 N HN 0.561 nan 8.380 nan 0.000 0.561 153 A N 0.391 123.133 122.820 -0.131 0.000 2.273 153 A HA 0.583 4.903 4.320 0.000 0.000 0.320 153 A C 0.107 177.654 177.584 -0.061 0.000 1.358 153 A CA -0.590 51.384 52.037 -0.105 0.000 0.910 153 A CB 0.409 19.315 19.000 -0.157 0.000 1.159 153 A HN 0.318 nan 8.150 nan 0.000 0.526 154 L N 2.931 124.137 121.223 -0.028 0.000 2.615 154 L HA 0.078 4.418 4.340 0.000 0.000 0.271 154 L C 0.423 177.309 176.870 0.027 0.000 1.183 154 L CA 0.717 55.562 54.840 0.009 0.000 0.933 154 L CB 0.014 42.077 42.059 0.006 0.000 1.199 154 L HN 0.688 nan 8.230 nan 0.000 0.487 155 Q N 3.410 123.253 119.800 0.073 0.000 2.396 155 Q HA 0.540 4.880 4.340 0.000 0.000 0.221 155 Q C -0.175 175.873 176.000 0.079 0.000 1.025 155 Q CA 0.167 56.016 55.803 0.075 0.000 0.946 155 Q CB 1.302 30.109 28.738 0.114 0.000 1.224 155 Q HN 0.850 nan 8.270 nan 0.000 0.539 156 S N -2.772 112.964 115.700 0.060 0.000 2.560 156 S HA 0.500 4.970 4.470 0.000 0.000 0.283 156 S C 0.242 174.867 174.600 0.042 0.000 1.141 156 S CA 0.103 58.337 58.200 0.056 0.000 0.902 156 S CB 1.148 64.372 63.200 0.041 0.000 1.104 156 S HN 1.037 nan 8.310 nan 0.000 0.454 157 G N 2.729 111.555 108.800 0.044 0.000 2.184 157 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 157 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 157 G C 0.111 175.025 174.900 0.023 0.000 0.975 157 G CA 0.626 45.746 45.100 0.032 0.000 0.642 157 G HN 1.782 nan 8.290 nan 0.000 0.536 158 N N -0.229 118.482 118.700 0.017 0.000 2.416 158 N HA 0.407 5.147 4.740 0.000 0.000 0.267 158 N C -0.042 175.442 175.510 -0.044 0.000 1.294 158 N CA 0.445 53.487 53.050 -0.013 0.000 0.891 158 N CB 0.290 38.763 38.487 -0.024 0.000 1.238 158 N HN 0.924 nan 8.380 nan 0.000 0.508 159 S N -1.180 114.524 115.700 0.006 0.000 2.536 159 S HA 0.559 5.029 4.470 0.000 0.000 0.271 159 S C -1.064 173.584 174.600 0.080 0.000 1.134 159 S CA -0.794 57.424 58.200 0.030 0.000 0.897 159 S CB 2.246 65.520 63.200 0.122 0.000 1.094 159 S HN 0.142 nan 8.310 nan 0.000 0.473 160 Q N 0.898 120.750 119.800 0.086 0.000 2.377 160 Q HA 0.550 4.890 4.340 0.000 0.000 0.271 160 Q C -1.018 175.054 176.000 0.120 0.000 1.077 160 Q CA -0.746 55.108 55.803 0.086 0.000 0.820 160 Q CB 2.396 31.168 28.738 0.057 0.000 1.347 160 Q HN 0.763 nan 8.270 nan 0.000 0.444 161 E N 0.510 120.775 120.200 0.108 0.000 2.299 161 E HA 0.617 4.968 4.350 0.000 0.000 0.265 161 E C -1.209 175.448 176.600 0.094 0.000 0.911 161 E CA -0.741 55.730 56.400 0.117 0.000 0.789 161 E CB 2.401 32.167 29.700 0.110 0.000 1.246 161 E HN 0.299 nan 8.360 nan 0.000 0.427 162 S N 0.830 116.591 115.700 0.102 0.000 2.541 162 S HA 0.535 5.005 4.470 0.000 0.000 0.280 162 S C -1.333 173.329 174.600 0.104 0.000 1.112 162 S CA -0.585 57.668 58.200 0.088 0.000 0.925 162 S CB 1.337 64.584 63.200 0.079 0.000 1.067 162 S HN 0.267 nan 8.310 nan 0.000 0.479 163 V N 3.641 123.609 119.914 0.089 0.000 2.656 163 V HA 0.591 4.711 4.120 0.000 0.000 0.307 163 V C 0.632 176.781 176.094 0.093 0.000 1.051 163 V CA -0.768 61.593 62.300 0.102 0.000 0.893 163 V CB 1.901 33.762 31.823 0.064 0.000 0.999 163 V HN 1.027 nan 8.190 nan 0.000 0.426 164 T N 0.717 115.336 114.554 0.108 0.000 2.788 164 T HA 0.447 4.797 4.350 0.000 0.000 0.280 164 T C -0.038 174.751 174.700 0.149 0.000 0.984 164 T CA -0.702 61.453 62.100 0.090 0.000 0.972 164 T CB 0.925 69.826 68.868 0.056 0.000 1.039 164 T HN 0.584 nan 8.240 nan 0.000 0.530 165 E N 0.735 120.989 120.200 0.090 0.000 2.373 165 E HA 0.079 4.429 4.350 0.000 0.000 0.263 165 E C 0.145 176.765 176.600 0.034 0.000 1.073 165 E CA -0.329 56.135 56.400 0.106 0.000 0.894 165 E CB 0.547 30.255 29.700 0.013 0.000 1.008 165 E HN 0.738 nan 8.360 nan 0.000 0.420 166 Q N 2.086 121.868 119.800 -0.029 0.000 2.247 166 Q HA -0.113 4.227 4.340 0.000 0.000 0.288 166 Q C -0.178 175.662 176.000 -0.267 0.000 1.079 166 Q CA 0.077 55.579 55.803 -0.502 0.000 0.932 166 Q CB 0.441 28.922 28.738 -0.428 0.000 1.133 166 Q HN 0.291 nan 8.270 nan 0.000 0.377 167 D N 2.246 122.478 120.400 -0.280 0.000 2.493 167 D HA -0.079 4.561 4.640 0.000 0.000 0.240 167 D C 0.887 177.101 176.300 -0.143 0.000 1.142 167 D CA 0.583 54.483 54.000 -0.167 0.000 0.872 167 D CB 1.053 41.763 40.800 -0.150 0.000 1.173 167 D HN 0.730 nan 8.370 nan 0.000 0.467 168 S N 4.364 120.004 115.700 -0.099 0.000 2.399 168 S HA -0.155 4.315 4.470 0.000 0.000 0.231 168 S C 1.483 176.039 174.600 -0.073 0.000 1.022 168 S CA 0.648 58.802 58.200 -0.077 0.000 0.983 168 S CB 0.144 63.310 63.200 -0.057 0.000 0.803 168 S HN 0.388 nan 8.310 nan 0.000 0.480 169 K N 2.173 122.530 120.400 -0.072 0.000 1.997 169 K HA -0.002 4.318 4.320 0.000 0.000 0.212 169 K C 1.655 178.208 176.600 -0.078 0.000 1.033 169 K CA 1.722 57.971 56.287 -0.063 0.000 0.950 169 K CB -1.050 31.420 32.500 -0.050 0.000 0.751 169 K HN 0.681 nan 8.250 nan 0.000 0.444 170 D N -0.207 120.141 120.400 -0.086 0.000 2.340 170 D HA 0.041 4.681 4.640 0.000 0.000 0.220 170 D C -0.161 176.050 176.300 -0.149 0.000 1.039 170 D CA 0.060 54.002 54.000 -0.097 0.000 0.866 170 D CB 0.179 40.938 40.800 -0.069 0.000 0.913 170 D HN -0.039 nan 8.370 nan 0.000 0.523 171 S N -0.889 114.705 115.700 -0.177 0.000 3.521 171 S HA -0.196 4.274 4.470 0.000 0.000 0.328 171 S C 0.516 174.933 174.600 -0.305 0.000 1.165 171 S CA 1.050 59.102 58.200 -0.247 0.000 0.941 171 S CB -2.325 60.718 63.200 -0.260 0.000 0.951 171 S HN 0.829 nan 8.310 nan 0.000 0.539 172 T N -1.509 112.876 114.554 -0.282 0.000 2.923 172 T HA 0.771 5.121 4.350 0.000 0.000 0.281 172 T C -0.366 174.010 174.700 -0.539 0.000 0.995 172 T CA -0.640 61.289 62.100 -0.284 0.000 0.985 172 T CB 1.065 69.848 68.868 -0.141 0.000 1.114 172 T HN 0.130 nan 8.240 nan 0.000 0.548 173 Y N -0.746 119.293 120.300 -0.434 0.000 2.549 173 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 173 Y C 0.388 175.823 175.900 -0.775 0.000 1.053 173 Y CA -0.971 56.785 58.100 -0.574 0.000 1.105 173 Y CB 2.580 40.629 38.460 -0.685 0.000 1.258 173 Y HN 0.730 nan 8.280 nan 0.000 0.478 174 S N 2.024 117.626 115.700 -0.163 0.000 2.538 174 S HA 0.692 5.162 4.470 0.000 0.000 0.288 174 S C -1.605 173.141 174.600 0.243 0.000 1.108 174 S CA -0.656 57.592 58.200 0.080 0.000 0.971 174 S CB 1.333 64.588 63.200 0.093 0.000 1.041 174 S HN 0.567 nan 8.310 nan 0.000 0.483 175 L N 2.830 124.319 121.223 0.444 0.000 2.371 175 L HA 0.880 5.220 4.340 0.000 0.000 0.262 175 L C -0.846 176.167 176.870 0.238 0.000 1.006 175 L CA -0.256 54.777 54.840 0.322 0.000 0.818 175 L CB 2.073 44.363 42.059 0.385 0.000 1.354 175 L HN 0.741 nan 8.230 nan 0.000 0.415 176 S N 1.414 117.226 115.700 0.188 0.000 2.547 176 S HA 0.693 5.163 4.470 0.000 0.000 0.281 176 S C -1.014 173.702 174.600 0.194 0.000 1.118 176 S CA -0.576 57.739 58.200 0.192 0.000 0.947 176 S CB 1.801 65.101 63.200 0.166 0.000 1.053 176 S HN 0.680 nan 8.310 nan 0.000 0.482 177 S N 1.833 117.686 115.700 0.256 0.000 2.502 177 S HA 0.716 5.186 4.470 0.000 0.000 0.304 177 S C -0.935 173.946 174.600 0.468 0.000 1.097 177 S CA -0.394 58.012 58.200 0.343 0.000 1.045 177 S CB 1.190 64.614 63.200 0.374 0.000 1.019 177 S HN 0.824 nan 8.310 nan 0.000 0.481 178 T N 5.239 119.976 114.554 0.304 0.000 2.791 178 T HA 0.420 4.770 4.350 0.000 0.000 0.288 178 T C -0.769 173.894 174.700 -0.061 0.000 0.999 178 T CA -0.408 61.783 62.100 0.151 0.000 0.952 178 T CB 0.969 69.881 68.868 0.073 0.000 0.938 178 T HN 0.569 nan 8.240 nan 0.000 0.444 179 L N 4.147 125.122 121.223 -0.413 0.000 2.265 179 L HA 0.554 4.894 4.340 0.000 0.000 0.288 179 L C -0.211 176.449 176.870 -0.350 0.000 1.058 179 L CA 0.286 54.734 54.840 -0.653 0.000 0.809 179 L CB 0.865 42.065 42.059 -1.432 0.000 1.179 179 L HN 0.580 nan 8.230 nan 0.000 0.429 180 T N 6.723 121.151 114.554 -0.210 0.000 2.770 180 T HA 0.660 5.010 4.350 0.000 0.000 0.283 180 T C -0.406 174.240 174.700 -0.089 0.000 0.988 180 T CA -0.364 61.656 62.100 -0.135 0.000 0.957 180 T CB 0.734 69.552 68.868 -0.083 0.000 0.930 180 T HN 0.447 nan 8.240 nan 0.000 0.443 181 L N 1.812 122.992 121.223 -0.071 0.000 2.350 181 L HA 0.661 5.001 4.340 0.000 0.000 0.260 181 L C 0.578 177.454 176.870 0.009 0.000 1.015 181 L CA -1.333 53.509 54.840 0.004 0.000 0.821 181 L CB 2.085 44.200 42.059 0.092 0.000 1.370 181 L HN 0.663 nan 8.230 nan 0.000 0.416 182 S N -0.448 115.277 115.700 0.042 0.000 2.585 182 S HA 0.109 4.579 4.470 0.000 0.000 0.273 182 S C 0.837 175.481 174.600 0.073 0.000 1.339 182 S CA -0.436 57.786 58.200 0.037 0.000 1.028 182 S CB 1.329 64.552 63.200 0.039 0.000 0.906 182 S HN 0.797 nan 8.310 nan 0.000 0.528 183 K N 1.681 122.115 120.400 0.058 0.000 2.160 183 K HA -0.189 4.131 4.320 0.000 0.000 0.206 183 K C 2.084 178.764 176.600 0.134 0.000 1.047 183 K CA 1.440 57.789 56.287 0.104 0.000 0.930 183 K CB -0.865 31.674 32.500 0.065 0.000 0.720 183 K HN 0.782 nan 8.250 nan 0.000 0.450 184 A N 2.017 124.885 122.820 0.080 0.000 1.841 184 A HA -0.231 4.089 4.320 0.000 0.000 0.216 184 A C 1.759 179.377 177.584 0.057 0.000 1.199 184 A CA 2.114 54.183 52.037 0.054 0.000 0.621 184 A CB -0.875 18.144 19.000 0.032 0.000 0.835 184 A HN 0.464 nan 8.150 nan 0.000 0.445 185 D N -1.589 118.859 120.400 0.080 0.000 2.123 185 D HA -0.195 4.445 4.640 0.000 0.000 0.196 185 D C 1.704 178.107 176.300 0.173 0.000 0.992 185 D CA 1.793 55.850 54.000 0.096 0.000 0.833 185 D CB -0.592 40.293 40.800 0.142 0.000 0.954 185 D HN 0.593 nan 8.370 nan 0.000 0.455 186 Y N 2.030 122.398 120.300 0.112 0.000 2.165 186 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 186 Y C 1.795 177.803 175.900 0.180 0.000 1.155 186 Y CA 1.566 59.770 58.100 0.173 0.000 1.164 186 Y CB -0.087 38.393 38.460 0.033 0.000 0.978 186 Y HN 0.007 nan 8.280 nan 0.000 0.513 187 E N -0.300 119.883 120.200 -0.029 0.000 2.502 187 E HA -0.070 4.280 4.350 0.000 0.000 0.194 187 E C 1.378 177.893 176.600 -0.141 0.000 1.062 187 E CA 0.333 56.656 56.400 -0.128 0.000 0.867 187 E CB -0.027 29.659 29.700 -0.024 0.000 0.888 187 E HN 0.533 nan 8.360 nan 0.000 0.510 188 K N 0.329 120.608 120.400 -0.203 0.000 2.444 188 K HA 0.059 4.379 4.320 0.000 0.000 0.193 188 K C 0.275 176.462 176.600 -0.689 0.000 1.024 188 K CA 0.436 56.480 56.287 -0.404 0.000 1.077 188 K CB 0.290 32.501 32.500 -0.483 0.000 0.833 188 K HN 0.096 nan 8.250 nan 0.000 0.517 189 H N -1.077 117.966 119.070 -0.046 0.000 2.949 189 H HA 0.213 4.769 4.556 0.000 0.000 0.356 189 H C 0.203 175.465 175.328 -0.111 0.000 1.212 189 H CA -0.663 55.313 56.048 -0.120 0.000 1.136 189 H CB 2.046 31.663 29.762 -0.242 0.000 1.869 189 H HN -0.213 nan 8.280 nan 0.000 0.556 190 K N 0.516 120.901 120.400 -0.025 0.000 2.309 190 K HA 0.204 4.524 4.320 0.000 0.000 0.210 190 K C -0.242 176.310 176.600 -0.081 0.000 1.114 190 K CA 0.338 56.618 56.287 -0.012 0.000 0.912 190 K CB 0.656 33.152 32.500 -0.007 0.000 1.198 190 K HN 0.192 nan 8.250 nan 0.000 0.471 191 V N 2.887 122.667 119.914 -0.223 0.000 2.461 191 V HA 0.185 4.305 4.120 0.000 0.000 0.275 191 V C -1.027 174.749 176.094 -0.530 0.000 1.047 191 V CA -0.313 61.831 62.300 -0.261 0.000 0.955 191 V CB 0.362 32.081 31.823 -0.174 0.000 0.988 191 V HN 0.159 nan 8.190 nan 0.000 0.471 192 Y N 3.187 123.241 120.300 -0.409 0.000 2.338 192 Y HA 0.709 5.259 4.550 0.000 0.000 0.328 192 Y C 0.331 176.047 175.900 -0.307 0.000 0.965 192 Y CA -0.320 57.533 58.100 -0.412 0.000 1.208 192 Y CB 1.834 39.804 38.460 -0.817 0.000 1.132 192 Y HN 0.755 nan 8.280 nan 0.000 0.469 193 A N 1.885 124.726 122.820 0.035 0.000 2.401 193 A HA 0.704 5.024 4.320 0.000 0.000 0.310 193 A C -1.403 176.168 177.584 -0.022 0.000 1.075 193 A CA -0.725 51.316 52.037 0.008 0.000 0.746 193 A CB 1.182 20.148 19.000 -0.057 0.000 1.277 193 A HN 0.791 nan 8.150 nan 0.000 0.425 194 c N 1.627 120.097 118.600 -0.216 0.000 2.301 194 c HA 0.674 5.244 4.570 0.000 0.000 0.323 194 c C -0.182 173.701 174.090 -0.345 0.000 1.265 194 c CA -0.339 55.659 56.329 -0.552 0.000 1.503 194 c CB -0.352 41.747 42.510 -0.684 0.000 2.195 194 c HN 0.890 nan 8.230 nan 0.000 0.477 195 E N 4.513 124.524 120.200 -0.316 0.000 2.133 195 E HA 0.586 4.936 4.350 0.000 0.000 0.274 195 E C -1.280 175.190 176.600 -0.217 0.000 0.930 195 E CA -0.322 55.951 56.400 -0.210 0.000 0.770 195 E CB 1.442 31.056 29.700 -0.142 0.000 1.104 195 E HN 0.629 nan 8.360 nan 0.000 0.403 196 V N 3.892 123.691 119.914 -0.191 0.000 2.459 196 V HA 0.380 4.500 4.120 0.000 0.000 0.295 196 V C 0.034 176.051 176.094 -0.127 0.000 1.029 196 V CA -0.603 61.587 62.300 -0.184 0.000 0.874 196 V CB 1.733 33.425 31.823 -0.219 0.000 0.985 196 V HN 0.833 nan 8.190 nan 0.000 0.438 197 T N 1.363 115.854 114.554 -0.105 0.000 2.824 197 T HA 0.672 5.022 4.350 0.000 0.000 0.282 197 T C -0.897 173.798 174.700 -0.008 0.000 0.993 197 T CA -0.572 61.492 62.100 -0.059 0.000 0.967 197 T CB 1.485 70.318 68.868 -0.058 0.000 0.960 197 T HN 0.862 nan 8.240 nan 0.000 0.441 198 H N 1.847 120.848 119.070 -0.116 0.000 3.064 198 H HA 0.261 4.817 4.556 0.000 0.000 0.352 198 H C 0.486 175.782 175.328 -0.054 0.000 1.260 198 H CA -0.483 55.502 56.048 -0.106 0.000 1.160 198 H CB 2.446 32.110 29.762 -0.163 0.000 1.879 198 H HN 0.808 nan 8.280 nan 0.000 0.544 199 Q N 2.327 121.713 119.800 -0.690 0.000 2.173 199 Q HA -0.109 4.231 4.340 0.000 0.000 0.208 199 Q C 1.435 177.282 176.000 -0.256 0.000 0.989 199 Q CA 2.092 57.635 55.803 -0.433 0.000 0.872 199 Q CB -0.297 28.183 28.738 -0.429 0.000 0.909 199 Q HN 0.811 nan 8.270 nan 0.000 0.420 200 G N -0.124 108.545 108.800 -0.218 0.000 2.848 200 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 200 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 200 G C 0.090 175.044 174.900 0.090 0.000 1.152 200 G CA -0.110 45.045 45.100 0.091 0.000 0.789 200 G HN 0.161 nan 8.290 nan 0.000 0.531 201 L N 0.639 121.891 121.223 0.047 0.000 2.325 201 L HA 0.263 4.603 4.340 0.000 0.000 0.281 201 L C 1.240 178.104 176.870 -0.010 0.000 1.004 201 L CA -0.679 54.174 54.840 0.022 0.000 0.823 201 L CB 2.070 44.140 42.059 0.019 0.000 1.236 201 L HN -0.008 nan 8.230 nan 0.000 0.415 202 S N 0.825 116.519 115.700 -0.010 0.000 2.370 202 S HA -0.103 4.367 4.470 0.000 0.000 0.226 202 S C 0.744 175.330 174.600 -0.023 0.000 1.033 202 S CA 1.289 59.479 58.200 -0.016 0.000 1.011 202 S CB -0.148 63.044 63.200 -0.012 0.000 0.852 202 S HN 0.790 nan 8.310 nan 0.000 0.457 203 S N 0.679 116.364 115.700 -0.025 0.000 2.549 203 S HA 0.564 5.034 4.470 0.000 0.000 0.280 203 S C -3.374 171.203 174.600 -0.039 0.000 1.109 203 S CA -1.824 56.357 58.200 -0.031 0.000 0.905 203 S CB 1.528 64.710 63.200 -0.030 0.000 1.081 203 S HN -0.001 nan 8.310 nan 0.000 0.477 204 P HA 0.122 nan 4.420 nan 0.000 0.264 204 P C -0.660 176.599 177.300 -0.070 0.000 1.183 204 P CA -0.147 62.916 63.100 -0.061 0.000 0.763 204 P CB 0.338 32.000 31.700 -0.065 0.000 0.807 205 V N 4.077 123.939 119.914 -0.087 0.000 2.481 205 V HA 0.291 4.411 4.120 0.000 0.000 0.286 205 V C 0.644 176.666 176.094 -0.120 0.000 1.042 205 V CA 0.163 62.404 62.300 -0.099 0.000 0.928 205 V CB 1.520 33.275 31.823 -0.114 0.000 0.986 205 V HN 0.599 nan 8.190 nan 0.000 0.462 206 T N 5.569 120.059 114.554 -0.107 0.000 2.812 206 T HA 0.460 4.810 4.350 0.000 0.000 0.282 206 T C -0.538 174.102 174.700 -0.099 0.000 0.990 206 T CA -0.774 61.259 62.100 -0.111 0.000 0.960 206 T CB 1.038 69.854 68.868 -0.088 0.000 0.948 206 T HN 0.402 nan 8.240 nan 0.000 0.438 207 K N 2.591 122.926 120.400 -0.109 0.000 2.292 207 K HA 0.758 5.078 4.320 0.000 0.000 0.257 207 K C -0.309 176.284 176.600 -0.011 0.000 0.940 207 K CA -0.611 55.636 56.287 -0.066 0.000 0.811 207 K CB 2.010 34.452 32.500 -0.097 0.000 1.120 207 K HN 0.829 nan 8.250 nan 0.000 0.428 208 S N 1.236 116.964 115.700 0.046 0.000 2.688 208 S HA 0.841 5.311 4.470 0.000 0.000 0.275 208 S C -1.020 173.701 174.600 0.201 0.000 1.175 208 S CA -0.915 57.326 58.200 0.069 0.000 0.818 208 S CB 1.352 64.538 63.200 -0.023 0.000 1.157 208 S HN 0.488 nan 8.310 nan 0.000 0.482 209 F N -1.231 118.807 119.950 0.147 0.000 2.678 209 F HA 0.664 5.191 4.527 0.000 0.000 0.308 209 F C -1.713 174.199 175.800 0.188 0.000 1.118 209 F CA -1.073 57.013 58.000 0.142 0.000 0.959 209 F CB 0.896 39.982 39.000 0.143 0.000 1.305 209 F HN 0.531 nan 8.300 nan 0.000 0.443 210 N N 2.275 121.192 118.700 0.361 0.000 2.422 210 N HA 0.243 4.983 4.740 0.000 0.000 0.266 210 N C -0.690 175.075 175.510 0.425 0.000 1.007 210 N CA -0.660 52.544 53.050 0.256 0.000 0.941 210 N CB 2.059 40.636 38.487 0.151 0.000 1.115 210 N HN 0.755 nan 8.380 nan 0.000 0.492 211 R N 1.052 121.806 120.500 0.424 0.000 2.494 211 R HA 0.015 4.355 4.340 0.000 0.000 0.291 211 R C 1.135 177.559 176.300 0.206 0.000 0.953 211 R CA 1.537 57.857 56.100 0.367 0.000 1.098 211 R CB -0.194 30.174 30.300 0.114 0.000 0.911 211 R HN 0.869 nan 8.270 nan 0.000 0.407 212 G N 3.376 112.287 108.800 0.186 0.000 2.417 212 G HA2 -0.331 3.629 3.960 0.000 0.000 0.233 212 G HA3 -0.331 3.629 3.960 0.000 0.000 0.233 212 G C -0.030 174.931 174.900 0.102 0.000 1.103 212 G CA 0.295 45.463 45.100 0.114 0.000 0.647 212 G HN 0.686 nan 8.290 nan 0.000 0.512 213 E N 1.597 121.872 120.200 0.126 0.000 1.800 213 E HA 0.359 4.709 4.350 0.000 0.000 0.262 213 E C 0.840 177.497 176.600 0.095 0.000 1.219 213 E CA -0.120 56.342 56.400 0.102 0.000 1.051 213 E CB -0.067 29.698 29.700 0.108 0.000 1.074 213 E HN 0.491 nan 8.360 nan 0.000 0.433 214 C N 0.000 119.339 119.300 0.064 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568