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 3cfj_1_A 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 RGE 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 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 L N 3.245 124.478 121.223 0.017 0.000 2.319 2 L HA 0.417 4.757 4.340 0.001 0.000 0.280 2 L C -1.187 175.692 176.870 0.015 0.000 1.099 2 L CA -0.130 54.715 54.840 0.009 0.000 0.828 2 L CB 1.114 43.171 42.059 -0.004 0.000 1.150 2 L HN 0.329 nan 8.230 nan 0.000 0.442 3 V N 6.096 126.018 119.914 0.014 0.000 2.448 3 V HA 0.460 4.581 4.120 0.001 0.000 0.295 3 V C -0.353 175.756 176.094 0.025 0.000 1.025 3 V CA -0.678 61.637 62.300 0.025 0.000 0.859 3 V CB 1.887 33.726 31.823 0.027 0.000 0.988 3 V HN 0.559 nan 8.190 nan 0.000 0.431 4 V N 4.202 124.138 119.914 0.036 0.000 2.398 4 V HA 0.520 4.640 4.120 0.001 0.000 0.286 4 V C 0.231 176.359 176.094 0.057 0.000 1.026 4 V CA -0.203 62.117 62.300 0.034 0.000 0.868 4 V CB 1.819 33.655 31.823 0.021 0.000 0.982 4 V HN 0.960 nan 8.190 nan 0.000 0.443 5 T N 5.573 120.158 114.554 0.053 0.000 2.829 5 T HA 0.627 4.978 4.350 0.001 0.000 0.280 5 T C -0.595 174.153 174.700 0.080 0.000 0.999 5 T CA -0.612 61.528 62.100 0.067 0.000 0.983 5 T CB 1.676 70.577 68.868 0.056 0.000 0.968 5 T HN 0.694 nan 8.240 nan 0.000 0.446 6 Q N 1.142 120.998 119.800 0.094 0.000 2.451 6 Q HA 0.425 4.766 4.340 0.001 0.000 0.281 6 Q C -0.948 175.112 176.000 0.100 0.000 1.099 6 Q CA -1.154 54.719 55.803 0.118 0.000 0.806 6 Q CB 2.094 30.916 28.738 0.140 0.000 1.419 6 Q HN 0.537 nan 8.270 nan 0.000 0.427 7 E N 0.399 120.662 120.200 0.105 0.000 2.413 7 E HA -0.032 4.319 4.350 0.001 0.000 0.263 7 E C 0.353 176.997 176.600 0.074 0.000 1.015 7 E CA 0.225 56.672 56.400 0.080 0.000 0.916 7 E CB 0.704 30.447 29.700 0.073 0.000 0.947 7 E HN 0.490 nan 8.360 nan 0.000 0.440 8 S N 1.213 116.949 115.700 0.060 0.000 2.368 8 S HA 0.084 4.554 4.470 0.001 0.000 0.224 8 S C 0.400 175.032 174.600 0.054 0.000 1.029 8 S CA 0.983 59.215 58.200 0.054 0.000 0.988 8 S CB 0.128 63.357 63.200 0.048 0.000 0.838 8 S HN 0.603 nan 8.310 nan 0.000 0.462 12 T N 0.132 114.720 114.554 0.057 0.000 2.848 12 T HA 0.667 5.018 4.350 0.001 0.000 0.285 12 T C -0.680 174.046 174.700 0.044 0.000 0.995 12 T CA -0.550 61.595 62.100 0.075 0.000 0.970 12 T CB 2.085 71.014 68.868 0.103 0.000 0.976 12 T HN 0.630 nan 8.240 nan 0.000 0.441 13 T N 1.159 115.733 114.554 0.032 0.000 2.883 13 T HA 0.623 4.974 4.350 0.001 0.000 0.301 13 T C -0.708 173.989 174.700 -0.006 0.000 1.158 13 T CA -0.489 61.612 62.100 0.002 0.000 1.007 13 T CB 1.476 70.327 68.868 -0.028 0.000 1.186 13 T HN 0.479 nan 8.240 nan 0.000 0.499 14 S N 2.934 118.623 115.700 -0.019 0.000 2.654 14 S HA 0.613 5.084 4.470 0.001 0.000 0.283 14 S C -2.550 172.021 174.600 -0.047 0.000 1.180 14 S CA -1.016 57.164 58.200 -0.033 0.000 1.021 14 S CB 1.104 64.289 63.200 -0.025 0.000 1.018 14 S HN 0.589 nan 8.310 nan 0.000 0.532 15 P HA 0.212 nan 4.420 nan 0.000 0.266 15 P C 0.889 178.156 177.300 -0.055 0.000 1.195 15 P CA 0.882 63.947 63.100 -0.058 0.000 0.768 15 P CB 0.208 31.873 31.700 -0.058 0.000 0.838 16 G N 1.216 109.979 108.800 -0.063 0.000 2.225 16 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 16 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 16 G C 0.149 175.009 174.900 -0.065 0.000 0.988 16 G CA -0.121 44.942 45.100 -0.061 0.000 0.625 16 G HN 0.551 nan 8.290 nan 0.000 0.527 17 E N 0.411 120.571 120.200 -0.066 0.000 2.314 17 E HA 0.543 4.893 4.350 0.001 0.000 0.262 17 E C -0.071 176.477 176.600 -0.087 0.000 1.093 17 E CA -0.140 56.221 56.400 -0.065 0.000 0.908 17 E CB 0.730 30.398 29.700 -0.052 0.000 1.091 17 E HN 0.119 nan 8.360 nan 0.000 0.425 18 T N 0.967 115.472 114.554 -0.083 0.000 2.845 18 T HA 0.367 4.718 4.350 0.001 0.000 0.288 18 T C -0.829 173.812 174.700 -0.099 0.000 0.980 18 T CA -0.491 61.548 62.100 -0.102 0.000 1.071 18 T CB 1.112 69.926 68.868 -0.089 0.000 0.941 18 T HN 0.138 nan 8.240 nan 0.000 0.487 19 V N 3.151 122.986 119.914 -0.130 0.000 2.876 19 V HA 0.741 4.862 4.120 0.001 0.000 0.312 19 V C -0.953 175.049 176.094 -0.153 0.000 1.085 19 V CA -0.411 61.815 62.300 -0.124 0.000 0.945 19 V CB 2.614 34.362 31.823 -0.125 0.000 1.017 19 V HN 0.979 nan 8.190 nan 0.000 0.428 20 T N 7.247 121.728 114.554 -0.122 0.000 2.840 20 T HA 0.655 5.005 4.350 0.001 0.000 0.287 20 T C -0.982 173.654 174.700 -0.107 0.000 0.991 20 T CA -0.272 61.751 62.100 -0.129 0.000 0.964 20 T CB 1.183 70.004 68.868 -0.079 0.000 0.954 20 T HN 0.417 nan 8.240 nan 0.000 0.438 21 L N 3.526 124.652 121.223 -0.162 0.000 2.317 21 L HA 0.721 5.061 4.340 0.001 0.000 0.281 21 L C 0.947 177.859 176.870 0.070 0.000 1.024 21 L CA -0.350 54.454 54.840 -0.060 0.000 0.810 21 L CB 1.688 43.670 42.059 -0.129 0.000 1.240 21 L HN 0.842 nan 8.230 nan 0.000 0.427 22 T N -1.452 113.223 114.554 0.202 0.000 2.926 22 T HA 0.693 5.044 4.350 0.001 0.000 0.289 22 T C -0.796 174.110 174.700 0.344 0.000 1.054 22 T CA -0.809 61.455 62.100 0.272 0.000 1.015 22 T CB 1.781 70.738 68.868 0.148 0.000 1.167 22 T HN 0.663 nan 8.240 nan 0.000 0.526 23 c N 2.608 121.371 118.600 0.273 0.000 2.620 23 c HA 0.735 5.305 4.570 0.001 0.000 0.356 23 c C -0.412 173.733 174.090 0.092 0.000 1.082 23 c CA -0.659 55.763 56.329 0.155 0.000 1.293 23 c CB -0.260 42.288 42.510 0.064 0.000 1.836 23 c HN 1.245 nan 8.230 nan 0.000 0.453 24 R N 3.544 124.083 120.500 0.065 0.000 2.732 24 R HA 0.836 5.176 4.340 0.001 0.000 0.278 24 R C -0.627 175.688 176.300 0.025 0.000 0.976 24 R CA -0.294 55.833 56.100 0.046 0.000 0.963 24 R CB 1.715 32.043 30.300 0.048 0.000 1.150 24 R HN 0.584 nan 8.270 nan 0.000 0.478 25 S N 0.431 116.140 115.700 0.015 0.000 2.475 25 S HA 0.114 4.585 4.470 0.001 0.000 0.298 25 S C 0.483 175.086 174.600 0.006 0.000 1.119 25 S CA -0.647 57.555 58.200 0.003 0.000 1.085 25 S CB 1.322 64.516 63.200 -0.011 0.000 1.028 25 S HN 0.727 nan 8.310 nan 0.000 0.489 26 S N 3.109 118.813 115.700 0.006 0.000 2.954 26 S HA 0.261 4.732 4.470 0.001 0.000 0.234 26 S C -0.015 174.586 174.600 0.002 0.000 0.978 26 S CA -0.387 57.818 58.200 0.008 0.000 1.045 26 S CB -0.868 62.338 63.200 0.010 0.000 0.807 26 S HN 0.581 nan 8.310 nan 0.000 0.508 27 V N 1.535 121.450 119.914 0.001 0.000 2.655 27 V HA 0.528 4.649 4.120 0.001 0.000 0.301 27 V C 0.055 176.141 176.094 -0.013 0.000 1.082 27 V CA -0.382 61.915 62.300 -0.005 0.000 0.899 27 V CB 1.932 33.765 31.823 0.017 0.000 1.014 27 V HN 0.629 nan 8.190 nan 0.000 0.429 28 T N -0.577 113.952 114.554 -0.041 0.000 2.938 28 T HA 0.367 4.717 4.350 0.001 0.000 0.285 28 T C 1.363 176.005 174.700 -0.096 0.000 1.028 28 T CA 0.219 62.285 62.100 -0.056 0.000 1.005 28 T CB 1.672 70.501 68.868 -0.064 0.000 1.157 28 T HN 0.827 nan 8.240 nan 0.000 0.550 29 T N -1.216 113.276 114.554 -0.102 0.000 2.897 29 T HA -0.094 4.257 4.350 0.001 0.000 0.271 29 T C 1.852 176.301 174.700 -0.419 0.000 1.084 29 T CA 1.359 63.364 62.100 -0.158 0.000 1.123 29 T CB -0.954 67.866 68.868 -0.081 0.000 0.865 29 T HN 0.491 nan 8.240 nan 0.000 0.496 30 S N 1.941 117.409 115.700 -0.386 0.000 2.555 30 S HA 0.058 4.528 4.470 0.001 0.000 0.230 30 S C 1.462 175.707 174.600 -0.591 0.000 0.978 30 S CA 0.563 58.415 58.200 -0.579 0.000 0.934 30 S CB -0.479 62.592 63.200 -0.215 0.000 0.766 30 S HN 0.722 nan 8.310 nan 0.000 0.533 31 N N 0.258 118.734 118.700 -0.373 0.000 2.412 31 N HA 0.107 4.847 4.740 0.001 0.000 0.184 31 N C -0.769 174.730 175.510 -0.017 0.000 1.101 31 N CA -0.119 52.855 53.050 -0.127 0.000 0.881 31 N CB -0.130 38.316 38.487 -0.068 0.000 0.969 31 N HN 0.231 nan 8.380 nan 0.000 0.459 32 Y N -0.326 120.014 120.300 0.067 0.000 3.001 32 Y HA -0.289 4.261 4.550 0.001 0.000 0.207 32 Y C 0.581 176.498 175.900 0.028 0.000 1.231 32 Y CA -0.376 57.742 58.100 0.030 0.000 1.024 32 Y CB -2.639 35.800 38.460 -0.035 0.000 1.267 32 Y HN 0.048 nan 8.280 nan 0.000 0.501 33 A N 0.642 123.522 122.820 0.100 0.000 2.584 33 A HA 0.387 4.707 4.320 0.001 0.000 0.239 33 A C 0.871 178.493 177.584 0.063 0.000 1.043 33 A CA 0.806 52.864 52.037 0.035 0.000 0.756 33 A CB 0.031 19.067 19.000 0.060 0.000 0.963 33 A HN 0.595 nan 8.150 nan 0.000 0.511 34 T N 0.084 114.607 114.554 -0.052 0.000 2.908 34 T HA 0.646 4.996 4.350 0.001 0.000 0.290 34 T C -0.824 173.808 174.700 -0.113 0.000 1.034 34 T CA -0.505 61.613 62.100 0.030 0.000 1.010 34 T CB 1.033 69.928 68.868 0.044 0.000 1.068 34 T HN 0.610 nan 8.240 nan 0.000 0.481 35 W N 0.688 122.091 121.300 0.170 0.000 2.702 35 W HA 0.666 5.327 4.660 0.001 0.000 0.331 35 W C -1.142 175.519 176.519 0.238 0.000 1.049 35 W CA -0.774 56.709 57.345 0.230 0.000 1.230 35 W CB 1.955 31.542 29.460 0.211 0.000 1.408 35 W HN 0.528 nan 8.180 nan 0.000 0.492 36 V N 2.712 122.948 119.914 0.535 0.000 2.588 36 V HA 0.339 4.460 4.120 0.001 0.000 0.304 36 V C -0.460 175.864 176.094 0.383 0.000 1.042 36 V CA -1.176 61.380 62.300 0.428 0.000 0.877 36 V CB 1.667 33.760 31.823 0.449 0.000 0.996 36 V HN 0.524 nan 8.190 nan 0.000 0.425 37 Q N 3.288 123.189 119.800 0.168 0.000 2.257 37 Q HA 0.440 4.780 4.340 0.001 0.000 0.255 37 Q C -0.599 175.326 176.000 -0.125 0.000 0.920 37 Q CA -0.374 55.332 55.803 -0.161 0.000 0.927 37 Q CB 1.471 30.047 28.738 -0.272 0.000 1.229 37 Q HN 0.822 nan 8.270 nan 0.000 0.433 38 E N 4.418 124.480 120.200 -0.230 0.000 2.114 38 E HA 0.253 4.604 4.350 0.001 0.000 0.266 38 E C -1.080 175.310 176.600 -0.351 0.000 0.896 38 E CA -0.471 55.691 56.400 -0.396 0.000 0.750 38 E CB 0.926 30.481 29.700 -0.241 0.000 1.121 38 E HN 0.449 nan 8.360 nan 0.000 0.413 39 K N 4.065 124.255 120.400 -0.350 0.000 2.095 39 K HA 0.416 4.737 4.320 0.001 0.000 0.252 39 K C -2.473 173.978 176.600 -0.249 0.000 0.977 39 K CA -2.065 54.078 56.287 -0.240 0.000 0.900 39 K CB 1.174 33.571 32.500 -0.172 0.000 1.060 39 K HN 0.361 nan 8.250 nan 0.000 0.449 40 P HA -0.060 nan 4.420 nan 0.000 0.266 40 P C -0.835 176.331 177.300 -0.225 0.000 1.193 40 P CA 0.684 63.662 63.100 -0.202 0.000 0.770 40 P CB 0.291 31.907 31.700 -0.140 0.000 0.836 41 D N 0.617 120.826 120.400 -0.317 0.000 3.110 41 D HA -0.146 4.494 4.640 0.001 0.000 0.214 41 D C -0.394 175.778 176.300 -0.213 0.000 1.112 41 D CA 0.547 54.382 54.000 -0.274 0.000 0.927 41 D CB -2.035 38.688 40.800 -0.128 0.000 1.095 41 D HN 0.633 nan 8.370 nan 0.000 0.429 42 H N -2.031 116.960 119.070 -0.131 0.000 2.677 42 H HA -0.197 4.359 4.556 0.001 0.000 0.321 42 H C 0.162 175.351 175.328 -0.232 0.000 1.171 42 H CA 0.883 56.826 56.048 -0.175 0.000 1.139 42 H CB -1.919 27.901 29.762 0.098 0.000 1.515 42 H HN 0.375 nan 8.280 nan 0.000 0.423 43 L N 1.193 122.212 121.223 -0.339 0.000 2.280 43 L HA 0.434 4.774 4.340 0.001 0.000 0.287 43 L C 0.285 176.936 176.870 -0.365 0.000 1.023 43 L CA -0.411 54.312 54.840 -0.196 0.000 0.819 43 L CB 0.707 42.702 42.059 -0.107 0.000 1.212 43 L HN -0.017 nan 8.230 nan 0.000 0.420 44 F N 0.951 120.910 119.950 0.014 0.000 2.480 44 F HA 0.589 5.117 4.527 0.001 0.000 0.329 44 F C 0.405 176.208 175.800 0.004 0.000 1.091 44 F CA -0.499 57.508 58.000 0.011 0.000 0.972 44 F CB 2.284 41.291 39.000 0.012 0.000 1.150 44 F HN 0.225 nan 8.300 nan 0.000 0.467 45 T N 1.495 116.150 114.554 0.170 0.000 2.928 45 T HA 0.467 4.818 4.350 0.001 0.000 0.296 45 T C -0.025 174.745 174.700 0.117 0.000 1.000 45 T CA -0.911 61.244 62.100 0.092 0.000 0.989 45 T CB 1.521 70.386 68.868 -0.005 0.000 1.005 45 T HN 0.862 nan 8.240 nan 0.000 0.442 46 G N 2.068 110.934 108.800 0.110 0.000 2.361 46 G HA2 0.454 4.415 3.960 0.001 0.000 0.260 46 G HA3 0.454 4.415 3.960 0.001 0.000 0.260 46 G C 0.632 175.578 174.900 0.078 0.000 1.261 46 G CA -0.342 44.830 45.100 0.121 0.000 0.897 46 G HN 0.762 nan 8.290 nan 0.000 0.499 47 L N 2.412 123.704 121.223 0.114 0.000 2.349 47 L HA 0.366 4.707 4.340 0.001 0.000 0.200 47 L C 0.327 177.258 176.870 0.101 0.000 1.064 47 L CA 0.452 55.313 54.840 0.035 0.000 0.821 47 L CB 0.026 42.083 42.059 -0.003 0.000 1.027 47 L HN 0.320 nan 8.230 nan 0.000 0.476 48 I N -0.318 120.377 120.570 0.208 0.000 2.656 48 I HA 0.490 4.661 4.170 0.001 0.000 0.292 48 I C -0.247 176.008 176.117 0.231 0.000 1.144 48 I CA -0.208 61.230 61.300 0.231 0.000 1.038 48 I CB 1.593 39.794 38.000 0.334 0.000 1.244 48 I HN -0.050 nan 8.210 nan 0.000 0.420 49 G N 1.901 110.799 108.800 0.163 0.000 2.569 49 G HA2 0.555 4.516 3.960 0.001 0.000 0.300 49 G HA3 0.555 4.516 3.960 0.001 0.000 0.300 49 G C 0.342 175.324 174.900 0.136 0.000 1.269 49 G CA -0.340 44.837 45.100 0.128 0.000 0.959 49 G HN 1.031 nan 8.290 nan 0.000 0.478 50 G N -0.298 108.590 108.800 0.147 0.000 2.395 50 G HA2 0.024 3.985 3.960 0.001 0.000 0.300 50 G HA3 0.024 3.985 3.960 0.001 0.000 0.300 50 G C 1.087 176.089 174.900 0.171 0.000 0.998 50 G CA 1.368 46.589 45.100 0.201 0.000 1.046 50 G HN 2.011 nan 8.290 nan 0.000 0.513 51 T N -1.851 112.813 114.554 0.182 0.000 12.788 51 T HA -0.383 3.968 4.350 0.001 0.000 0.415 51 T C 1.329 176.141 174.700 0.187 0.000 1.469 51 T CA 2.445 64.654 62.100 0.182 0.000 2.411 51 T CB -1.316 67.622 68.868 0.116 0.000 2.796 51 T HN 1.976 nan 8.240 nan 0.000 0.707 52 N N 0.289 119.073 118.700 0.140 0.000 2.217 52 N HA 0.328 5.069 4.740 0.001 0.000 0.239 52 N C -0.896 174.669 175.510 0.091 0.000 1.330 52 N CA -0.361 52.754 53.050 0.108 0.000 0.838 52 N CB 0.510 39.044 38.487 0.079 0.000 1.287 52 N HN 0.250 nan 8.380 nan 0.000 0.498 53 K N 1.107 121.568 120.400 0.101 0.000 2.265 53 K HA 0.314 4.634 4.320 0.001 0.000 0.267 53 K C -0.243 176.409 176.600 0.087 0.000 0.994 53 K CA -0.536 55.799 56.287 0.080 0.000 0.860 53 K CB 1.791 34.331 32.500 0.067 0.000 1.099 53 K HN 0.290 nan 8.250 nan 0.000 0.448 54 R N 2.263 122.809 120.500 0.076 0.000 2.390 54 R HA 0.504 4.845 4.340 0.001 0.000 0.291 54 R C -0.509 175.829 176.300 0.062 0.000 1.070 54 R CA -0.342 55.806 56.100 0.080 0.000 1.014 54 R CB 0.905 31.258 30.300 0.088 0.000 1.007 54 R HN 0.631 nan 8.270 nan 0.000 0.466 55 A N 5.626 128.480 122.820 0.057 0.000 2.407 55 A HA 0.346 4.667 4.320 0.001 0.000 0.248 55 A C -2.010 175.595 177.584 0.035 0.000 1.082 55 A CA -1.551 50.512 52.037 0.042 0.000 0.785 55 A CB -0.178 18.847 19.000 0.041 0.000 1.020 55 A HN 0.750 nan 8.150 nan 0.000 0.489 56 P HA 0.187 nan 4.420 nan 0.000 0.264 56 P C 1.005 178.320 177.300 0.026 0.000 1.183 56 P CA 1.533 64.649 63.100 0.025 0.000 0.763 56 P CB 0.668 32.379 31.700 0.019 0.000 0.807 57 G N 1.421 110.238 108.800 0.029 0.000 2.336 57 G HA2 -0.249 3.711 3.960 0.001 0.000 0.233 57 G HA3 -0.249 3.711 3.960 0.001 0.000 0.233 57 G C 0.063 174.986 174.900 0.039 0.000 1.053 57 G CA 0.059 45.178 45.100 0.030 0.000 0.625 57 G HN 0.571 nan 8.290 nan 0.000 0.511 58 V N 3.717 123.652 119.914 0.036 0.000 2.585 58 V HA 0.348 4.469 4.120 0.001 0.000 0.296 58 V C -1.129 175.042 176.094 0.128 0.000 1.035 58 V CA -0.629 61.695 62.300 0.041 0.000 1.084 58 V CB 0.804 32.625 31.823 -0.004 0.000 0.953 58 V HN 0.263 nan 8.190 nan 0.000 0.483 59 P HA 0.056 nan 4.420 nan 0.000 0.265 59 P C 0.631 178.077 177.300 0.244 0.000 1.187 59 P CA 0.190 63.433 63.100 0.238 0.000 0.766 59 P CB 0.601 32.485 31.700 0.307 0.000 0.820 60 A N 3.789 126.681 122.820 0.119 0.000 2.076 60 A HA -0.240 4.080 4.320 0.001 0.000 0.220 60 A C 2.187 179.790 177.584 0.032 0.000 1.160 60 A CA 1.447 53.529 52.037 0.075 0.000 0.653 60 A CB -0.937 18.083 19.000 0.034 0.000 0.801 60 A HN 0.539 nan 8.150 nan 0.000 0.455 61 R N -1.651 118.829 120.500 -0.033 0.000 2.185 61 R HA -0.141 4.200 4.340 0.001 0.000 0.247 61 R C -0.584 175.518 176.300 -0.330 0.000 1.159 61 R CA 0.982 56.946 56.100 -0.226 0.000 0.988 61 R CB -0.251 29.816 30.300 -0.388 0.000 0.871 61 R HN 0.455 nan 8.270 nan 0.000 0.458 62 F N -0.119 119.808 119.950 -0.039 0.000 2.404 62 F HA 0.281 4.808 4.527 0.000 0.000 0.339 62 F C 0.269 176.031 175.800 -0.064 0.000 1.105 62 F CA -0.405 57.555 58.000 -0.066 0.000 1.087 62 F CB 1.833 40.816 39.000 -0.029 0.000 1.143 62 F HN -0.067 nan 8.300 nan 0.000 0.491 63 S N 1.158 116.890 115.700 0.054 0.000 2.579 63 S HA 0.906 5.376 4.470 0.001 0.000 0.272 63 S C -0.775 173.799 174.600 -0.043 0.000 1.141 63 S CA -0.843 57.369 58.200 0.020 0.000 0.843 63 S CB 1.669 64.868 63.200 -0.001 0.000 1.122 63 S HN 0.935 nan 8.310 nan 0.000 0.468 64 G N 0.248 109.047 108.800 -0.001 0.000 2.481 64 G HA2 0.800 4.761 3.960 0.001 0.000 0.315 64 G HA3 0.800 4.761 3.960 0.001 0.000 0.315 64 G C -0.570 174.360 174.900 0.050 0.000 1.231 64 G CA -0.341 44.763 45.100 0.008 0.000 0.968 64 G HN 1.737 nan 8.290 nan 0.000 0.482 65 S N -0.520 115.223 115.700 0.071 0.000 2.724 65 S HA 0.642 5.112 4.470 0.001 0.000 0.278 65 S C -1.332 173.325 174.600 0.094 0.000 1.190 65 S CA -0.920 57.322 58.200 0.069 0.000 0.860 65 S CB 0.782 64.002 63.200 0.033 0.000 1.206 65 S HN 0.592 nan 8.310 nan 0.000 0.507 66 L N 0.987 122.252 121.223 0.069 0.000 2.317 66 L HA 0.654 4.994 4.340 0.001 0.000 0.281 66 L C -0.999 175.900 176.870 0.050 0.000 1.024 66 L CA -0.784 54.096 54.840 0.068 0.000 0.810 66 L CB 1.350 43.438 42.059 0.050 0.000 1.240 66 L HN 0.584 nan 8.230 nan 0.000 0.427 67 I N 2.188 122.790 120.570 0.054 0.000 2.447 67 I HA 0.439 4.610 4.170 0.001 0.000 0.287 67 I C 0.910 177.049 176.117 0.038 0.000 1.023 67 I CA -0.350 60.973 61.300 0.038 0.000 1.083 67 I CB 1.552 39.574 38.000 0.035 0.000 1.245 67 I HN 0.856 nan 8.210 nan 0.000 0.434 68 G N 5.842 114.659 108.800 0.027 0.000 2.651 68 G HA2 -0.334 3.626 3.960 0.001 0.000 0.315 68 G HA3 -0.334 3.626 3.960 0.001 0.000 0.315 68 G C 0.375 175.291 174.900 0.026 0.000 1.258 68 G CA 0.686 45.801 45.100 0.024 0.000 1.002 68 G HN 0.644 nan 8.290 nan 0.000 0.551 69 D N 1.932 122.348 120.400 0.027 0.000 2.336 69 D HA 0.209 4.850 4.640 0.001 0.000 0.229 69 D C 1.508 177.829 176.300 0.035 0.000 1.061 69 D CA 0.550 54.565 54.000 0.025 0.000 0.875 69 D CB 0.109 40.922 40.800 0.021 0.000 0.904 69 D HN 0.416 nan 8.370 nan 0.000 0.525 70 R N -0.072 120.459 120.500 0.051 0.000 2.873 70 R HA 0.760 5.101 4.340 0.001 0.000 0.264 70 R C -0.392 175.971 176.300 0.104 0.000 1.026 70 R CA -0.932 55.214 56.100 0.076 0.000 1.002 70 R CB 1.770 32.124 30.300 0.090 0.000 1.174 70 R HN -0.093 nan 8.270 nan 0.000 0.488 71 A N 0.811 123.721 122.820 0.149 0.000 2.302 71 A HA 0.752 5.073 4.320 0.001 0.000 0.285 71 A C -0.748 177.049 177.584 0.355 0.000 1.105 71 A CA -0.344 51.837 52.037 0.239 0.000 0.816 71 A CB 1.022 20.176 19.000 0.256 0.000 1.067 71 A HN 0.722 nan 8.150 nan 0.000 0.489 72 A N 0.715 123.733 122.820 0.329 0.000 2.449 72 A HA 0.641 4.962 4.320 0.001 0.000 0.302 72 A C -1.326 176.184 177.584 -0.123 0.000 1.048 72 A CA -0.417 51.710 52.037 0.150 0.000 0.708 72 A CB 1.258 20.288 19.000 0.049 0.000 1.274 72 A HN 1.588 nan 8.150 nan 0.000 0.410 73 L N 1.579 122.454 121.223 -0.579 0.000 2.333 73 L HA 0.766 5.106 4.340 0.001 0.000 0.280 73 L C -0.448 176.144 176.870 -0.463 0.000 1.004 73 L CA 0.350 54.679 54.840 -0.852 0.000 0.820 73 L CB 1.933 42.968 42.059 -1.706 0.000 1.247 73 L HN 0.617 nan 8.230 nan 0.000 0.416 74 T N 6.530 120.906 114.554 -0.297 0.000 2.797 74 T HA 0.607 4.958 4.350 0.001 0.000 0.279 74 T C -0.208 174.344 174.700 -0.246 0.000 0.991 74 T CA -0.117 61.848 62.100 -0.225 0.000 0.979 74 T CB 0.801 69.580 68.868 -0.149 0.000 0.943 74 T HN 0.437 nan 8.240 nan 0.000 0.444 75 I N 3.050 123.444 120.570 -0.292 0.000 2.354 75 I HA 0.277 4.448 4.170 0.001 0.000 0.286 75 I C 0.299 176.243 176.117 -0.287 0.000 1.007 75 I CA -0.653 60.408 61.300 -0.398 0.000 1.167 75 I CB 1.339 39.057 38.000 -0.470 0.000 1.320 75 I HN 0.448 nan 8.210 nan 0.000 0.458 76 T N 4.513 118.908 114.554 -0.265 0.000 2.743 76 T HA 0.421 4.772 4.350 0.001 0.000 0.293 76 T C 0.712 175.301 174.700 -0.186 0.000 0.945 76 T CA -0.059 61.932 62.100 -0.182 0.000 1.030 76 T CB 1.177 69.960 68.868 -0.140 0.000 0.912 76 T HN 1.020 nan 8.240 nan 0.000 0.483 77 G N 2.908 111.621 108.800 -0.145 0.000 2.385 77 G HA2 0.020 3.981 3.960 0.001 0.000 0.294 77 G HA3 0.020 3.981 3.960 0.001 0.000 0.294 77 G C 0.224 175.035 174.900 -0.147 0.000 1.070 77 G CA -0.397 44.628 45.100 -0.124 0.000 1.172 77 G HN 1.169 nan 8.290 nan 0.000 0.516 78 A N 0.606 123.336 122.820 -0.149 0.000 2.540 78 A HA 0.528 4.849 4.320 0.001 0.000 0.239 78 A C 0.695 178.221 177.584 -0.095 0.000 1.061 78 A CA 0.490 52.440 52.037 -0.146 0.000 0.758 78 A CB 0.373 19.300 19.000 -0.123 0.000 0.991 78 A HN 0.605 nan 8.150 nan 0.000 0.502 79 Q N 0.533 120.288 119.800 -0.075 0.000 2.248 79 Q HA 0.331 4.672 4.340 0.001 0.000 0.263 79 Q C 1.541 177.526 176.000 -0.024 0.000 1.007 79 Q CA 0.295 56.073 55.803 -0.043 0.000 0.877 79 Q CB 1.208 29.933 28.738 -0.021 0.000 1.315 79 Q HN 0.951 nan 8.270 nan 0.000 0.454 80 T N -1.846 112.689 114.554 -0.032 0.000 2.803 80 T HA -0.182 4.169 4.350 0.001 0.000 0.269 80 T C 1.065 175.757 174.700 -0.014 0.000 1.052 80 T CA 1.642 63.719 62.100 -0.038 0.000 1.136 80 T CB 0.020 68.854 68.868 -0.057 0.000 0.864 80 T HN 0.662 nan 8.240 nan 0.000 0.467 81 E N 1.480 121.684 120.200 0.007 0.000 2.511 81 E HA -0.073 4.278 4.350 0.001 0.000 0.196 81 E C 0.494 177.144 176.600 0.084 0.000 1.066 81 E CA 0.487 56.904 56.400 0.028 0.000 0.871 81 E CB -0.336 29.382 29.700 0.030 0.000 0.863 81 E HN 0.516 nan 8.360 nan 0.000 0.520 82 D N 1.563 122.030 120.400 0.112 0.000 2.340 82 D HA 0.017 4.658 4.640 0.001 0.000 0.220 82 D C -0.287 176.159 176.300 0.245 0.000 1.039 82 D CA 0.100 54.242 54.000 0.235 0.000 0.866 82 D CB 0.056 40.975 40.800 0.197 0.000 0.913 82 D HN 0.380 nan 8.370 nan 0.000 0.523 83 E N 0.926 121.197 120.200 0.118 0.000 2.415 83 E HA 0.332 4.683 4.350 0.001 0.000 0.260 83 E C -0.005 176.633 176.600 0.064 0.000 1.016 83 E CA 0.050 56.502 56.400 0.087 0.000 0.924 83 E CB 0.709 30.410 29.700 0.002 0.000 0.961 83 E HN 0.119 nan 8.360 nan 0.000 0.459 84 A N 3.374 126.247 122.820 0.089 0.000 2.456 84 A HA 0.428 4.749 4.320 0.001 0.000 0.294 84 A C -1.442 176.092 177.584 -0.083 0.000 1.057 84 A CA -0.866 51.119 52.037 -0.086 0.000 0.623 84 A CB 0.732 19.542 19.000 -0.316 0.000 1.338 84 A HN 0.456 nan 8.150 nan 0.000 0.464 85 I N 0.777 121.212 120.570 -0.225 0.000 2.359 85 I HA 0.427 4.598 4.170 0.001 0.000 0.294 85 I C -1.323 174.544 176.117 -0.417 0.000 0.987 85 I CA -0.363 60.799 61.300 -0.229 0.000 1.225 85 I CB 1.103 38.966 38.000 -0.230 0.000 1.366 85 I HN 0.552 nan 8.210 nan 0.000 0.466 86 Y N 5.742 125.959 120.300 -0.138 0.000 2.331 86 Y HA 0.450 5.001 4.550 0.001 0.000 0.338 86 Y C -0.452 175.433 175.900 -0.024 0.000 0.976 86 Y CA -0.606 57.535 58.100 0.068 0.000 1.137 86 Y CB 0.950 39.551 38.460 0.236 0.000 1.172 86 Y HN 0.303 nan 8.280 nan 0.000 0.478 87 F N 2.348 122.532 119.950 0.391 0.000 2.415 87 F HA 0.416 4.943 4.527 0.001 0.000 0.348 87 F C 0.416 176.307 175.800 0.152 0.000 1.119 87 F CA -0.832 57.334 58.000 0.277 0.000 1.069 87 F CB 0.823 39.950 39.000 0.213 0.000 1.124 87 F HN 0.451 nan 8.300 nan 0.000 0.472 88 c N 3.518 122.090 118.600 -0.046 0.000 2.466 88 c HA 0.898 5.469 4.570 0.001 0.000 0.379 88 c C -0.031 173.962 174.090 -0.162 0.000 1.251 88 c CA -0.231 55.693 56.329 -0.675 0.000 2.263 88 c CB -0.585 41.401 42.510 -0.873 0.000 2.511 88 c HN 0.938 nan 8.230 nan 0.000 0.573 89 A N 5.666 128.303 122.820 -0.305 0.000 2.455 89 A HA 0.786 5.106 4.320 0.001 0.000 0.300 89 A C -1.401 176.044 177.584 -0.232 0.000 1.040 89 A CA -0.494 51.353 52.037 -0.318 0.000 0.697 89 A CB 0.890 19.477 19.000 -0.687 0.000 1.265 89 A HN 0.904 nan 8.150 nan 0.000 0.407 90 L N 2.165 123.285 121.223 -0.171 0.000 2.341 90 L HA 0.432 4.772 4.340 0.001 0.000 0.278 90 L C -0.402 176.456 176.870 -0.021 0.000 1.005 90 L CA -0.524 54.273 54.840 -0.071 0.000 0.818 90 L CB 1.765 43.778 42.059 -0.076 0.000 1.259 90 L HN 0.850 nan 8.230 nan 0.000 0.418 91 W N 5.013 126.250 121.300 -0.106 0.000 2.287 91 W HA 0.154 4.815 4.660 0.002 0.000 0.313 91 W C -0.615 175.823 176.519 -0.135 0.000 1.267 91 W CA -0.143 57.151 57.345 -0.086 0.000 1.201 91 W CB 1.086 30.593 29.460 0.078 0.000 1.196 91 W HN 0.599 nan 8.180 nan 0.000 0.536 92 N N 5.153 123.296 118.700 -0.928 0.000 2.804 92 N HA 0.077 4.818 4.740 0.001 0.000 0.251 92 N C 0.365 175.250 175.510 -1.040 0.000 1.250 92 N CA 0.208 52.781 53.050 -0.796 0.000 0.820 92 N CB 0.813 38.886 38.487 -0.690 0.000 1.156 92 N HN 0.642 nan 8.380 nan 0.000 0.512 93 S N 2.345 117.590 115.700 -0.757 0.000 3.953 93 S HA -0.280 4.190 4.470 0.001 0.000 0.305 93 S C 1.117 175.441 174.600 -0.459 0.000 1.776 93 S CA 2.050 60.038 58.200 -0.352 0.000 4.019 93 S CB -0.916 62.167 63.200 -0.195 0.000 0.665 93 S HN 0.744 nan 8.310 nan 0.000 0.461 94 N N 1.650 119.974 118.700 -0.628 0.000 2.388 94 N HA 0.223 4.964 4.740 0.001 0.000 0.176 94 N C 0.109 175.202 175.510 -0.695 0.000 1.062 94 N CA 1.181 54.020 53.050 -0.351 0.000 0.895 94 N CB 0.410 38.893 38.487 -0.006 0.000 1.018 94 N HN 0.919 nan 8.380 nan 0.000 0.456 95 H N -2.813 115.506 119.070 -1.251 0.000 3.046 95 H HA 0.543 5.100 4.556 0.001 0.000 0.361 95 H C -1.449 173.481 175.328 -0.663 0.000 1.235 95 H CA -1.086 54.508 56.048 -0.756 0.000 1.146 95 H CB 0.736 30.288 29.762 -0.350 0.000 1.859 95 H HN -0.206 nan 8.280 nan 0.000 0.548 96 L N 2.123 123.271 121.223 -0.124 0.000 2.307 96 L HA 0.596 4.937 4.340 0.001 0.000 0.282 96 L C -1.048 175.748 176.870 -0.125 0.000 1.051 96 L CA -0.598 54.194 54.840 -0.080 0.000 0.804 96 L CB 1.527 43.572 42.059 -0.024 0.000 1.197 96 L HN 0.683 nan 8.230 nan 0.000 0.431 97 V N 5.387 125.192 119.914 -0.181 0.000 2.443 97 V HA 0.361 4.482 4.120 0.001 0.000 0.293 97 V C -0.377 175.626 176.094 -0.151 0.000 1.021 97 V CA -0.623 61.618 62.300 -0.098 0.000 0.848 97 V CB 1.090 32.898 31.823 -0.024 0.000 0.998 97 V HN 0.471 nan 8.190 nan 0.000 0.424 98 F N 2.690 122.643 119.950 0.005 0.000 2.429 98 F HA 0.584 5.111 4.527 0.001 0.000 0.348 98 F C 1.386 177.216 175.800 0.050 0.000 1.109 98 F CA 0.473 58.481 58.000 0.014 0.000 1.232 98 F CB 0.932 39.919 39.000 -0.021 0.000 1.157 98 F HN 0.598 nan 8.300 nan 0.000 0.564 99 G N 1.085 110.059 108.800 0.290 0.000 2.684 99 G HA2 0.343 4.304 3.960 0.001 0.000 0.255 99 G HA3 0.343 4.304 3.960 0.001 0.000 0.255 99 G C 1.042 176.144 174.900 0.337 0.000 1.219 99 G CA -0.253 44.984 45.100 0.230 0.000 0.901 99 G HN 0.921 nan 8.290 nan 0.000 0.548 100 G N -1.384 107.560 108.800 0.240 0.000 2.650 100 G HA2 0.468 4.429 3.960 0.001 0.000 0.214 100 G HA3 0.468 4.429 3.960 0.001 0.000 0.214 100 G C 0.985 176.028 174.900 0.239 0.000 1.136 100 G CA 0.945 46.195 45.100 0.249 0.000 0.789 100 G HN 1.994 nan 8.290 nan 0.000 0.536 101 G N -1.793 107.063 108.800 0.092 0.000 2.719 101 G HA2 0.131 4.092 3.960 0.001 0.000 0.686 101 G HA3 0.131 4.092 3.960 0.001 0.000 0.686 101 G C -0.589 174.228 174.900 -0.138 0.000 1.201 101 G CA -0.352 44.528 45.100 -0.366 0.000 0.768 101 G HN 0.575 nan 8.290 nan 0.000 0.629 102 T N 2.058 116.553 114.554 -0.097 0.000 2.840 102 T HA 0.490 4.841 4.350 0.001 0.000 0.287 102 T C 0.301 175.041 174.700 0.068 0.000 0.991 102 T CA -0.579 61.548 62.100 0.045 0.000 0.964 102 T CB 1.497 70.448 68.868 0.139 0.000 0.954 102 T HN 0.689 nan 8.240 nan 0.000 0.438 103 K N 3.119 123.553 120.400 0.056 0.000 2.339 103 K HA 0.422 4.743 4.320 0.001 0.000 0.286 103 K C -0.714 175.963 176.600 0.128 0.000 1.050 103 K CA -0.632 55.706 56.287 0.085 0.000 0.956 103 K CB 0.371 32.915 32.500 0.073 0.000 0.990 103 K HN 0.349 nan 8.250 nan 0.000 0.475 104 L N 4.170 125.503 121.223 0.183 0.000 2.287 104 L HA 0.322 4.663 4.340 0.001 0.000 0.287 104 L C -0.726 176.229 176.870 0.142 0.000 1.022 104 L CA 0.011 54.946 54.840 0.158 0.000 0.814 104 L CB 1.399 43.568 42.059 0.184 0.000 1.217 104 L HN 0.659 nan 8.230 nan 0.000 0.420 105 E N 5.095 125.372 120.200 0.129 0.000 2.191 105 E HA 0.358 4.708 4.350 0.001 0.000 0.278 105 E C -1.134 175.528 176.600 0.104 0.000 0.972 105 E CA -0.835 55.655 56.400 0.149 0.000 0.804 105 E CB 1.094 30.931 29.700 0.228 0.000 1.110 105 E HN 0.524 nan 8.360 nan 0.000 0.394 106 I N 4.365 124.968 120.570 0.055 0.000 2.331 106 I HA 0.197 4.368 4.170 0.001 0.000 0.292 106 I C 0.445 176.515 176.117 -0.078 0.000 0.998 106 I CA -0.462 60.831 61.300 -0.012 0.000 1.267 106 I CB 0.972 38.941 38.000 -0.051 0.000 1.386 106 I HN 0.542 nan 8.210 nan 0.000 0.476 107 K N 7.038 127.404 120.400 -0.058 0.000 2.295 107 K HA 0.403 4.724 4.320 0.001 0.000 0.270 107 K C -0.208 176.207 176.600 -0.308 0.000 1.011 107 K CA -0.244 55.973 56.287 -0.116 0.000 0.953 107 K CB 0.926 33.449 32.500 0.039 0.000 0.956 107 K HN 0.782 nan 8.250 nan 0.000 0.477 108 R N -0.010 120.145 120.500 -0.575 0.000 2.795 108 R HA 0.303 4.644 4.340 0.001 0.000 0.268 108 R C -1.041 175.160 176.300 -0.166 0.000 1.041 108 R CA -0.870 55.004 56.100 -0.375 0.000 0.927 108 R CB 0.151 30.201 30.300 -0.418 0.000 1.235 108 R HN 0.616 nan 8.270 nan 0.000 0.463 109 T N -0.994 113.529 114.554 -0.051 0.000 2.903 109 T HA 0.224 4.575 4.350 0.001 0.000 0.314 109 T C 0.567 175.365 174.700 0.163 0.000 1.078 109 T CA -0.746 61.388 62.100 0.057 0.000 1.114 109 T CB 0.610 69.501 68.868 0.038 0.000 0.987 109 T HN 0.348 nan 8.240 nan 0.000 0.548 110 V N 2.078 122.120 119.914 0.213 0.000 2.673 110 V HA 0.441 4.562 4.120 0.001 0.000 0.303 110 V C 0.757 177.000 176.094 0.250 0.000 1.046 110 V CA 0.288 62.760 62.300 0.286 0.000 1.126 110 V CB -0.021 31.919 31.823 0.195 0.000 0.934 110 V HN 1.260 nan 8.190 nan 0.000 0.487 111 A N 4.726 127.744 122.820 0.330 0.000 2.375 111 A HA 0.828 5.149 4.320 0.001 0.000 0.295 111 A C -0.073 177.648 177.584 0.227 0.000 1.066 111 A CA -0.217 51.962 52.037 0.237 0.000 0.722 111 A CB 1.320 20.437 19.000 0.195 0.000 1.206 111 A HN 1.288 nan 8.150 nan 0.000 0.435 112 A N 4.149 127.047 122.820 0.130 0.000 2.388 112 A HA 0.696 5.017 4.320 0.001 0.000 0.257 112 A C -2.225 175.339 177.584 -0.034 0.000 1.095 112 A CA -1.254 50.790 52.037 0.012 0.000 0.791 112 A CB -0.341 18.682 19.000 0.038 0.000 1.029 112 A HN 0.602 nan 8.150 nan 0.000 0.489 113 P HA 0.150 nan 4.420 nan 0.000 0.271 113 P C -0.376 176.915 177.300 -0.015 0.000 1.218 113 P CA -0.057 63.037 63.100 -0.010 0.000 0.780 113 P CB 0.763 32.348 31.700 -0.192 0.000 0.901 114 S N 0.960 116.695 115.700 0.058 0.000 2.545 114 S HA 0.322 4.792 4.470 0.001 0.000 0.275 114 S C 0.161 174.715 174.600 -0.077 0.000 1.299 114 S CA -0.491 57.688 58.200 -0.035 0.000 1.048 114 S CB 0.354 63.626 63.200 0.120 0.000 0.938 114 S HN 0.201 nan 8.310 nan 0.000 0.496 115 V N 4.220 123.934 119.914 -0.333 0.000 2.555 115 V HA 0.632 4.753 4.120 0.001 0.000 0.302 115 V C -0.918 174.836 176.094 -0.566 0.000 1.038 115 V CA -0.653 61.492 62.300 -0.258 0.000 0.887 115 V CB 1.017 32.721 31.823 -0.197 0.000 0.991 115 V HN 0.767 nan 8.190 nan 0.000 0.434 116 F N 3.700 123.601 119.950 -0.082 0.000 2.578 116 F HA 0.690 5.218 4.527 0.001 0.000 0.311 116 F C -0.302 175.335 175.800 -0.272 0.000 1.094 116 F CA -0.589 57.279 58.000 -0.220 0.000 0.923 116 F CB 2.075 40.914 39.000 -0.269 0.000 1.230 116 F HN 0.352 nan 8.300 nan 0.000 0.450 117 I N 2.456 122.908 120.570 -0.197 0.000 2.569 117 I HA 0.596 4.767 4.170 0.001 0.000 0.296 117 I C -1.767 174.148 176.117 -0.337 0.000 1.028 117 I CA -0.673 60.590 61.300 -0.062 0.000 1.082 117 I CB 1.415 39.528 38.000 0.188 0.000 1.264 117 I HN 0.452 nan 8.210 nan 0.000 0.429 118 F N 7.722 127.779 119.950 0.178 0.000 2.477 118 F HA 0.551 5.079 4.527 0.001 0.000 0.335 118 F C -2.154 173.581 175.800 -0.109 0.000 1.130 118 F CA -2.188 55.812 58.000 -0.000 0.000 0.948 118 F CB 1.278 40.285 39.000 0.012 0.000 1.154 118 F HN 0.257 nan 8.300 nan 0.000 0.439 119 P HA 0.139 nan 4.420 nan 0.000 0.272 119 P C -2.576 174.621 177.300 -0.173 0.000 1.240 119 P CA -1.297 61.526 63.100 -0.462 0.000 0.791 119 P CB -0.139 31.038 31.700 -0.872 0.000 0.978 120 P HA 0.006 nan 4.420 nan 0.000 0.269 120 P C 0.058 177.262 177.300 -0.160 0.000 1.209 120 P CA 0.224 63.181 63.100 -0.238 0.000 0.776 120 P CB 0.156 31.588 31.700 -0.446 0.000 0.876 121 S N 0.741 116.370 115.700 -0.117 0.000 2.614 121 S HA 0.122 4.593 4.470 0.001 0.000 0.265 121 S C 0.880 175.441 174.600 -0.065 0.000 1.303 121 S CA -0.510 57.644 58.200 -0.078 0.000 1.000 121 S CB 0.421 63.581 63.200 -0.068 0.000 0.935 121 S HN 0.359 nan 8.310 nan 0.000 0.551 122 D N 1.132 121.511 120.400 -0.035 0.000 2.144 122 D HA -0.109 4.532 4.640 0.001 0.000 0.199 122 D C 1.918 178.204 176.300 -0.023 0.000 0.984 122 D CA 1.428 55.418 54.000 -0.017 0.000 0.834 122 D CB -0.214 40.583 40.800 -0.004 0.000 0.955 122 D HN 0.802 nan 8.370 nan 0.000 0.465 123 E N 0.723 120.904 120.200 -0.031 0.000 2.077 123 E HA -0.228 4.123 4.350 0.001 0.000 0.193 123 E C 2.065 178.643 176.600 -0.037 0.000 0.989 123 E CA 0.660 57.042 56.400 -0.030 0.000 0.800 123 E CB -0.311 29.369 29.700 -0.033 0.000 0.746 123 E HN 0.346 nan 8.360 nan 0.000 0.452 124 Q N 1.115 120.883 119.800 -0.054 0.000 2.084 124 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 124 Q C 2.345 178.310 176.000 -0.059 0.000 0.978 124 Q CA 0.982 56.746 55.803 -0.064 0.000 0.844 124 Q CB -0.039 28.643 28.738 -0.094 0.000 0.898 124 Q HN 0.302 nan 8.270 nan 0.000 0.426 125 L N 0.391 121.580 121.223 -0.057 0.000 2.131 125 L HA -0.187 4.153 4.340 0.001 0.000 0.210 125 L C 2.407 179.272 176.870 -0.008 0.000 1.092 125 L CA 1.140 55.961 54.840 -0.031 0.000 0.759 125 L CB -0.365 41.691 42.059 -0.004 0.000 0.903 125 L HN 0.157 nan 8.230 nan 0.000 0.435 126 K N 0.062 120.456 120.400 -0.010 0.000 2.160 126 K HA -0.193 4.127 4.320 0.001 0.000 0.206 126 K C 2.174 178.770 176.600 -0.006 0.000 1.047 126 K CA 1.827 58.111 56.287 -0.004 0.000 0.930 126 K CB -0.161 32.334 32.500 -0.008 0.000 0.720 126 K HN 0.404 nan 8.250 nan 0.000 0.450 127 S N -1.559 114.133 115.700 -0.014 0.000 2.548 127 S HA 0.139 4.610 4.470 0.001 0.000 0.215 127 S C 1.322 175.916 174.600 -0.011 0.000 0.976 127 S CA 0.447 58.639 58.200 -0.014 0.000 0.908 127 S CB 0.741 63.928 63.200 -0.022 0.000 0.781 127 S HN 0.443 nan 8.310 nan 0.000 0.519 128 G N 0.786 109.581 108.800 -0.007 0.000 2.213 128 G HA2 -0.214 3.746 3.960 0.001 0.000 0.236 128 G HA3 -0.214 3.746 3.960 0.001 0.000 0.236 128 G C 0.272 175.170 174.900 -0.004 0.000 0.991 128 G CA 0.354 45.455 45.100 0.001 0.000 0.629 128 G HN 1.338 nan 8.290 nan 0.000 0.517 129 T N -2.099 112.441 114.554 -0.025 0.000 2.940 129 T HA 0.920 5.270 4.350 0.001 0.000 0.288 129 T C -0.366 174.279 174.700 -0.091 0.000 1.045 129 T CA 0.329 62.404 62.100 -0.040 0.000 1.018 129 T CB 2.396 71.240 68.868 -0.039 0.000 1.151 129 T HN 1.891 nan 8.240 nan 0.000 0.529 130 A N 1.227 123.970 122.820 -0.129 0.000 2.375 130 A HA 0.700 5.021 4.320 0.001 0.000 0.295 130 A C -0.404 177.035 177.584 -0.242 0.000 1.066 130 A CA -0.787 51.090 52.037 -0.267 0.000 0.722 130 A CB 1.487 20.207 19.000 -0.467 0.000 1.206 130 A HN 0.789 nan 8.150 nan 0.000 0.435 131 S N 0.915 116.475 115.700 -0.233 0.000 2.449 131 S HA 0.609 5.080 4.470 0.001 0.000 0.310 131 S C -0.328 174.170 174.600 -0.169 0.000 1.096 131 S CA -0.500 57.593 58.200 -0.178 0.000 1.095 131 S CB 1.475 64.606 63.200 -0.115 0.000 1.007 131 S HN 0.675 nan 8.310 nan 0.000 0.474 132 V N 3.639 123.451 119.914 -0.169 0.000 2.435 132 V HA 0.522 4.643 4.120 0.001 0.000 0.290 132 V C -0.238 175.915 176.094 0.099 0.000 1.030 132 V CA -0.711 61.578 62.300 -0.018 0.000 0.881 132 V CB 1.461 33.276 31.823 -0.014 0.000 0.983 132 V HN 0.657 nan 8.190 nan 0.000 0.445 133 V N 3.435 123.553 119.914 0.340 0.000 2.513 133 V HA 0.460 4.580 4.120 0.001 0.000 0.299 133 V C -0.173 176.324 176.094 0.671 0.000 1.035 133 V CA -0.481 62.098 62.300 0.465 0.000 0.889 133 V CB 1.798 33.806 31.823 0.310 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.440 134 c N 6.473 125.446 118.600 0.622 0.000 2.369 134 c HA 0.789 5.359 4.570 0.001 0.000 0.322 134 c C -0.643 173.636 174.090 0.316 0.000 1.258 134 c CA -0.570 55.981 56.329 0.370 0.000 1.487 134 c CB 0.559 43.079 42.510 0.016 0.000 2.165 134 c HN 0.845 nan 8.230 nan 0.000 0.483 135 L N 6.941 128.362 121.223 0.331 0.000 2.313 135 L HA 0.777 5.118 4.340 0.001 0.000 0.283 135 L C -1.335 175.712 176.870 0.294 0.000 1.013 135 L CA -0.126 54.921 54.840 0.346 0.000 0.816 135 L CB 1.301 43.633 42.059 0.456 0.000 1.236 135 L HN 0.544 nan 8.230 nan 0.000 0.419 136 L N 5.711 127.088 121.223 0.256 0.000 2.298 136 L HA 0.511 4.851 4.340 0.001 0.000 0.284 136 L C -0.007 177.107 176.870 0.408 0.000 1.013 136 L CA -0.012 54.976 54.840 0.247 0.000 0.824 136 L CB 1.035 43.141 42.059 0.079 0.000 1.221 136 L HN 0.645 nan 8.230 nan 0.000 0.418 137 N N 3.193 122.114 118.700 0.368 0.000 2.400 137 N HA 0.225 4.966 4.740 0.001 0.000 0.288 137 N C -0.701 174.960 175.510 0.252 0.000 1.024 137 N CA -0.490 52.740 53.050 0.299 0.000 0.894 137 N CB 0.912 39.578 38.487 0.297 0.000 1.173 137 N HN 0.561 nan 8.380 nan 0.000 0.487 138 N N 2.071 120.837 118.700 0.110 0.000 2.667 138 N HA -0.221 4.520 4.740 0.001 0.000 0.263 138 N C -1.110 174.460 175.510 0.099 0.000 1.038 138 N CA 0.987 54.055 53.050 0.030 0.000 0.749 138 N CB -1.645 36.869 38.487 0.045 0.000 0.892 138 N HN 0.435 nan 8.380 nan 0.000 0.546 139 F N -1.569 118.430 119.950 0.082 0.000 2.541 139 F HA 0.845 5.373 4.527 0.001 0.000 0.331 139 F C -0.215 175.766 175.800 0.302 0.000 1.057 139 F CA -1.454 56.575 58.000 0.049 0.000 0.975 139 F CB 1.308 40.148 39.000 -0.267 0.000 1.246 139 F HN 0.058 nan 8.300 nan 0.000 0.484 140 Y N 1.944 122.514 120.300 0.450 0.000 2.436 140 Y HA 0.477 5.028 4.550 0.001 0.000 0.327 140 Y C -2.936 173.258 175.900 0.490 0.000 1.138 140 Y CA -2.164 56.210 58.100 0.457 0.000 1.042 140 Y CB 2.329 40.934 38.460 0.242 0.000 1.302 140 Y HN 0.521 nan 8.280 nan 0.000 0.439 141 P HA 0.236 nan 4.420 nan 0.000 0.297 141 P C 0.115 177.393 177.300 -0.036 0.000 1.303 141 P CA -0.062 62.562 63.100 -0.793 0.000 0.753 141 P CB 1.230 32.511 31.700 -0.699 0.000 1.281 142 R N -0.399 119.934 120.500 -0.278 0.000 2.092 142 R HA -0.074 4.267 4.340 0.001 0.000 0.231 142 R C 0.417 176.740 176.300 0.038 0.000 1.119 142 R CA 0.991 56.889 56.100 -0.337 0.000 0.970 142 R CB -0.366 29.460 30.300 -0.790 0.000 0.864 142 R HN 0.524 nan 8.270 nan 0.000 0.440 143 E N 0.274 120.436 120.200 -0.063 0.000 2.493 143 E HA 0.130 4.481 4.350 0.001 0.000 0.255 143 E C -1.038 175.536 176.600 -0.043 0.000 0.999 143 E CA 0.262 56.621 56.400 -0.068 0.000 0.934 143 E CB 1.030 30.658 29.700 -0.120 0.000 0.940 143 E HN 0.338 nan 8.360 nan 0.000 0.473 144 A N 3.995 126.778 122.820 -0.060 0.000 2.488 144 A HA 0.436 4.757 4.320 0.001 0.000 0.295 144 A C -1.046 176.473 177.584 -0.108 0.000 1.045 144 A CA -0.826 51.136 52.037 -0.124 0.000 0.703 144 A CB 1.336 20.117 19.000 -0.366 0.000 1.271 144 A HN 0.475 nan 8.150 nan 0.000 0.400 145 K N 1.519 121.854 120.400 -0.108 0.000 2.185 145 K HA 0.672 4.993 4.320 0.001 0.000 0.269 145 K C -1.252 175.274 176.600 -0.123 0.000 0.987 145 K CA -0.343 55.890 56.287 -0.091 0.000 0.865 145 K CB 1.530 33.986 32.500 -0.073 0.000 1.090 145 K HN 0.464 nan 8.250 nan 0.000 0.450 146 V N 4.700 124.544 119.914 -0.117 0.000 2.417 146 V HA 0.314 4.435 4.120 0.001 0.000 0.291 146 V C -0.709 175.278 176.094 -0.180 0.000 1.024 146 V CA -0.712 61.472 62.300 -0.192 0.000 0.861 146 V CB 1.589 33.289 31.823 -0.205 0.000 0.985 146 V HN 0.792 nan 8.190 nan 0.000 0.436 147 Q N 3.232 122.890 119.800 -0.236 0.000 2.340 147 Q HA 0.425 4.766 4.340 0.001 0.000 0.268 147 Q C -1.589 174.279 176.000 -0.221 0.000 1.031 147 Q CA -0.451 55.267 55.803 -0.142 0.000 0.804 147 Q CB 2.719 31.412 28.738 -0.075 0.000 1.286 147 Q HN 0.719 nan 8.270 nan 0.000 0.448 148 W N 2.426 123.730 121.300 0.007 0.000 2.390 148 W HA 0.408 5.069 4.660 0.001 0.000 0.312 148 W C -0.015 176.492 176.519 -0.020 0.000 1.123 148 W CA -0.395 56.959 57.345 0.015 0.000 1.202 148 W CB 1.180 30.663 29.460 0.039 0.000 1.251 148 W HN 0.210 nan 8.180 nan 0.000 0.511 149 K N 2.396 122.934 120.400 0.230 0.000 2.378 149 K HA 0.645 4.965 4.320 0.001 0.000 0.252 149 K C -1.423 175.162 176.600 -0.025 0.000 0.931 149 K CA -1.057 55.267 56.287 0.060 0.000 0.794 149 K CB 2.625 35.118 32.500 -0.011 0.000 1.181 149 K HN 0.123 nan 8.250 nan 0.000 0.425 150 V N 3.077 122.893 119.914 -0.164 0.000 2.409 150 V HA 0.103 4.224 4.120 0.001 0.000 0.290 150 V C -0.631 175.222 176.094 -0.401 0.000 1.017 150 V CA -0.673 61.373 62.300 -0.424 0.000 0.841 150 V CB 1.310 32.872 31.823 -0.435 0.000 1.003 150 V HN 0.870 nan 8.190 nan 0.000 0.426 151 D N 4.087 124.255 120.400 -0.388 0.000 2.701 151 D HA -0.222 4.419 4.640 0.001 0.000 0.235 151 D C 0.977 177.188 176.300 -0.148 0.000 1.155 151 D CA 1.529 55.399 54.000 -0.217 0.000 0.649 151 D CB -0.917 39.804 40.800 -0.131 0.000 1.050 151 D HN 0.948 nan 8.370 nan 0.000 0.425 152 N N -2.446 116.170 118.700 -0.140 0.000 2.909 152 N HA -0.244 4.496 4.740 0.001 0.000 0.242 152 N C -0.331 175.133 175.510 -0.077 0.000 0.975 152 N CA 1.357 54.353 53.050 -0.091 0.000 0.921 152 N CB -0.862 37.583 38.487 -0.069 0.000 1.112 152 N HN 0.574 nan 8.380 nan 0.000 0.581 153 A N 0.601 123.361 122.820 -0.100 0.000 2.276 153 A HA 0.533 4.854 4.320 0.001 0.000 0.300 153 A C 0.374 177.929 177.584 -0.049 0.000 1.235 153 A CA -0.475 51.515 52.037 -0.078 0.000 0.867 153 A CB 0.473 19.410 19.000 -0.105 0.000 1.137 153 A HN 0.414 nan 8.150 nan 0.000 0.527 154 L N 2.856 124.066 121.223 -0.021 0.000 2.534 154 L HA 0.088 4.428 4.340 0.001 0.000 0.271 154 L C -0.032 176.853 176.870 0.025 0.000 1.178 154 L CA -0.133 54.714 54.840 0.012 0.000 0.907 154 L CB 0.433 42.496 42.059 0.008 0.000 1.164 154 L HN 0.647 nan 8.230 nan 0.000 0.482 155 Q N 3.647 123.491 119.800 0.073 0.000 2.259 155 Q HA 0.405 4.745 4.340 0.001 0.000 0.249 155 Q C -0.538 175.510 176.000 0.080 0.000 0.914 155 Q CA -0.191 55.656 55.803 0.073 0.000 0.904 155 Q CB 1.760 30.568 28.738 0.115 0.000 1.213 155 Q HN 0.746 nan 8.270 nan 0.000 0.428 156 S N -1.541 114.189 115.700 0.049 0.000 2.546 156 S HA 0.644 5.114 4.470 0.001 0.000 0.272 156 S C 0.422 175.043 174.600 0.035 0.000 1.140 156 S CA -0.171 58.058 58.200 0.049 0.000 0.920 156 S CB 1.709 64.931 63.200 0.037 0.000 1.083 156 S HN 0.932 nan 8.310 nan 0.000 0.476 157 G N 2.336 111.160 108.800 0.040 0.000 2.148 157 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 157 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 157 G C 0.051 174.960 174.900 0.015 0.000 0.981 157 G CA 0.388 45.505 45.100 0.028 0.000 0.670 157 G HN 1.560 nan 8.290 nan 0.000 0.528 158 N N -0.509 118.194 118.700 0.005 0.000 2.451 158 N HA 0.381 5.121 4.740 0.001 0.000 0.271 158 N C -0.025 175.444 175.510 -0.068 0.000 1.410 158 N CA 0.498 53.531 53.050 -0.028 0.000 0.884 158 N CB 0.210 38.675 38.487 -0.037 0.000 1.332 158 N HN 0.936 nan 8.380 nan 0.000 0.498 159 S N -1.097 114.593 115.700 -0.016 0.000 2.569 159 S HA 0.677 5.147 4.470 0.001 0.000 0.280 159 S C -0.934 173.708 174.600 0.070 0.000 1.111 159 S CA -0.602 57.596 58.200 -0.002 0.000 0.887 159 S CB 2.613 65.857 63.200 0.073 0.000 1.095 159 S HN 0.153 nan 8.310 nan 0.000 0.476 160 Q N 0.287 120.141 119.800 0.090 0.000 2.421 160 Q HA 0.594 4.934 4.340 0.001 0.000 0.280 160 Q C -1.389 174.695 176.000 0.139 0.000 1.085 160 Q CA -0.755 55.107 55.803 0.099 0.000 0.807 160 Q CB 2.591 31.366 28.738 0.062 0.000 1.405 160 Q HN 0.897 nan 8.270 nan 0.000 0.419 161 E N -0.456 119.818 120.200 0.124 0.000 2.446 161 E HA 0.808 5.159 4.350 0.001 0.000 0.276 161 E C -1.363 175.301 176.600 0.106 0.000 0.969 161 E CA -0.925 55.555 56.400 0.135 0.000 0.800 161 E CB 2.353 32.140 29.700 0.145 0.000 1.341 161 E HN 0.286 nan 8.360 nan 0.000 0.460 162 S N 0.327 116.095 115.700 0.114 0.000 2.533 162 S HA 0.515 4.985 4.470 0.001 0.000 0.271 162 S C -1.762 172.908 174.600 0.116 0.000 1.143 162 S CA -0.644 57.615 58.200 0.099 0.000 0.891 162 S CB 1.665 64.916 63.200 0.085 0.000 1.105 162 S HN 0.467 nan 8.310 nan 0.000 0.468 163 V N 3.498 123.477 119.914 0.109 0.000 2.656 163 V HA 0.562 4.683 4.120 0.001 0.000 0.307 163 V C 0.467 176.629 176.094 0.114 0.000 1.051 163 V CA -0.844 61.534 62.300 0.131 0.000 0.893 163 V CB 1.818 33.718 31.823 0.128 0.000 0.999 163 V HN 1.018 nan 8.190 nan 0.000 0.426 164 T N 0.964 115.584 114.554 0.110 0.000 2.856 164 T HA 0.302 4.653 4.350 0.001 0.000 0.306 164 T C 0.091 174.860 174.700 0.115 0.000 1.062 164 T CA -0.616 61.528 62.100 0.074 0.000 1.083 164 T CB 0.736 69.620 68.868 0.026 0.000 0.984 164 T HN 0.602 nan 8.240 nan 0.000 0.542 165 E N 0.905 121.135 120.200 0.050 0.000 2.422 165 E HA 0.015 4.366 4.350 0.001 0.000 0.260 165 E C 0.380 176.935 176.600 -0.074 0.000 1.108 165 E CA -0.115 56.309 56.400 0.041 0.000 0.943 165 E CB 0.389 30.079 29.700 -0.017 0.000 0.961 165 E HN 0.681 nan 8.360 nan 0.000 0.443 166 Q N 1.342 121.030 119.800 -0.187 0.000 2.286 166 Q HA -0.090 4.250 4.340 0.001 0.000 0.290 166 Q C -0.549 175.286 176.000 -0.275 0.000 1.049 166 Q CA 0.220 55.729 55.803 -0.490 0.000 0.923 166 Q CB 0.409 28.877 28.738 -0.451 0.000 1.183 166 Q HN 0.315 nan 8.270 nan 0.000 0.383 167 D N 0.871 121.100 120.400 -0.285 0.000 2.425 167 D HA -0.036 4.605 4.640 0.001 0.000 0.247 167 D C 0.825 177.039 176.300 -0.143 0.000 1.147 167 D CA 0.331 54.227 54.000 -0.174 0.000 0.879 167 D CB 0.890 41.598 40.800 -0.153 0.000 1.179 167 D HN 0.516 nan 8.370 nan 0.000 0.456 168 S N 2.615 118.255 115.700 -0.100 0.000 2.555 168 S HA -0.052 4.418 4.470 0.001 0.000 0.230 168 S C 1.358 175.918 174.600 -0.067 0.000 0.978 168 S CA 0.536 58.691 58.200 -0.075 0.000 0.934 168 S CB 0.102 63.271 63.200 -0.052 0.000 0.766 168 S HN 0.447 nan 8.310 nan 0.000 0.533 169 K N 1.228 121.584 120.400 -0.073 0.000 2.225 169 K HA 0.102 4.423 4.320 0.001 0.000 0.204 169 K C 1.231 177.787 176.600 -0.073 0.000 1.047 169 K CA 1.054 57.303 56.287 -0.062 0.000 0.970 169 K CB 0.098 32.569 32.500 -0.048 0.000 0.939 169 K HN 0.479 nan 8.250 nan 0.000 0.472 170 D N -1.134 119.215 120.400 -0.085 0.000 2.349 170 D HA 0.083 4.723 4.640 0.001 0.000 0.214 170 D C -0.166 176.054 176.300 -0.133 0.000 1.063 170 D CA 0.085 54.031 54.000 -0.090 0.000 0.847 170 D CB 0.595 41.356 40.800 -0.064 0.000 0.933 170 D HN -0.063 nan 8.370 nan 0.000 0.513 171 S N -1.047 114.552 115.700 -0.168 0.000 3.490 171 S HA -0.187 4.283 4.470 0.001 0.000 0.301 171 S C 0.533 174.967 174.600 -0.278 0.000 1.233 171 S CA 1.040 59.097 58.200 -0.238 0.000 0.914 171 S CB -2.584 60.455 63.200 -0.270 0.000 1.047 171 S HN 0.827 nan 8.310 nan 0.000 0.602 172 T N -1.043 113.369 114.554 -0.237 0.000 2.912 172 T HA 0.738 5.088 4.350 0.001 0.000 0.280 172 T C -0.185 174.243 174.700 -0.454 0.000 0.989 172 T CA -0.597 61.381 62.100 -0.203 0.000 0.995 172 T CB 0.919 69.724 68.868 -0.105 0.000 1.077 172 T HN 0.175 nan 8.240 nan 0.000 0.531 173 Y N -0.633 119.435 120.300 -0.386 0.000 2.567 173 Y HA 0.653 5.204 4.550 0.001 0.000 0.333 173 Y C 0.566 176.001 175.900 -0.774 0.000 1.106 173 Y CA -0.905 56.856 58.100 -0.565 0.000 1.157 173 Y CB 2.294 40.349 38.460 -0.676 0.000 1.277 173 Y HN 0.744 nan 8.280 nan 0.000 0.490 174 S N 1.670 117.237 115.700 -0.222 0.000 2.570 174 S HA 0.705 5.176 4.470 0.001 0.000 0.286 174 S C -1.681 173.031 174.600 0.186 0.000 1.099 174 S CA -0.811 57.381 58.200 -0.013 0.000 0.913 174 S CB 1.914 65.146 63.200 0.053 0.000 1.085 174 S HN 0.583 nan 8.310 nan 0.000 0.480 175 L N 1.496 122.941 121.223 0.370 0.000 2.422 175 L HA 0.821 5.161 4.340 0.001 0.000 0.264 175 L C -0.942 176.071 176.870 0.239 0.000 0.984 175 L CA -0.164 54.863 54.840 0.311 0.000 0.819 175 L CB 2.097 44.386 42.059 0.384 0.000 1.330 175 L HN 0.684 nan 8.230 nan 0.000 0.410 176 S N 2.323 118.139 115.700 0.193 0.000 2.532 176 S HA 0.677 5.148 4.470 0.001 0.000 0.299 176 S C -1.177 173.545 174.600 0.203 0.000 1.105 176 S CA -0.371 57.945 58.200 0.194 0.000 1.018 176 S CB 1.690 64.981 63.200 0.152 0.000 1.021 176 S HN 0.679 nan 8.310 nan 0.000 0.483 177 S N 2.804 118.666 115.700 0.270 0.000 2.521 177 S HA 0.722 5.193 4.470 0.001 0.000 0.295 177 S C -1.085 173.786 174.600 0.452 0.000 1.098 177 S CA -0.379 58.034 58.200 0.355 0.000 0.999 177 S CB 1.445 64.889 63.200 0.408 0.000 1.034 177 S HN 0.723 nan 8.310 nan 0.000 0.483 178 T N 4.688 119.415 114.554 0.289 0.000 2.786 178 T HA 0.429 4.779 4.350 0.001 0.000 0.283 178 T C -0.910 173.712 174.700 -0.130 0.000 0.992 178 T CA -0.372 61.789 62.100 0.102 0.000 0.954 178 T CB 0.979 69.873 68.868 0.043 0.000 0.934 178 T HN 0.516 nan 8.240 nan 0.000 0.440 179 L N 4.225 125.132 121.223 -0.527 0.000 2.264 179 L HA 0.545 4.886 4.340 0.001 0.000 0.289 179 L C -0.180 176.471 176.870 -0.366 0.000 1.044 179 L CA 0.286 54.687 54.840 -0.733 0.000 0.807 179 L CB 0.860 42.041 42.059 -1.464 0.000 1.192 179 L HN 0.557 nan 8.230 nan 0.000 0.425 180 T N 7.115 121.535 114.554 -0.224 0.000 2.772 180 T HA 0.669 5.019 4.350 0.001 0.000 0.288 180 T C -0.447 174.202 174.700 -0.087 0.000 0.994 180 T CA -0.353 61.667 62.100 -0.133 0.000 0.951 180 T CB 0.513 69.330 68.868 -0.084 0.000 0.933 180 T HN 0.547 nan 8.240 nan 0.000 0.447 181 L N 0.802 121.991 121.223 -0.056 0.000 2.327 181 L HA 0.833 5.174 4.340 0.001 0.000 0.258 181 L C 0.434 177.319 176.870 0.026 0.000 1.024 181 L CA -1.439 53.409 54.840 0.014 0.000 0.825 181 L CB 1.574 43.688 42.059 0.093 0.000 1.386 181 L HN 0.549 nan 8.230 nan 0.000 0.417 182 S N -0.678 115.056 115.700 0.056 0.000 2.579 182 S HA 0.135 4.605 4.470 0.001 0.000 0.275 182 S C 0.835 175.494 174.600 0.098 0.000 1.345 182 S CA -0.246 57.987 58.200 0.056 0.000 1.031 182 S CB 1.229 64.462 63.200 0.055 0.000 0.892 182 S HN 0.877 nan 8.310 nan 0.000 0.529 183 K N 1.410 121.855 120.400 0.075 0.000 2.074 183 K HA -0.188 4.132 4.320 0.001 0.000 0.209 183 K C 2.190 178.880 176.600 0.150 0.000 1.048 183 K CA 1.515 57.871 56.287 0.116 0.000 0.926 183 K CB -0.890 31.651 32.500 0.068 0.000 0.713 183 K HN 0.809 nan 8.250 nan 0.000 0.444 184 A N 1.646 124.525 122.820 0.098 0.000 1.902 184 A HA -0.187 4.133 4.320 0.001 0.000 0.217 184 A C 1.675 179.312 177.584 0.088 0.000 1.181 184 A CA 1.970 54.052 52.037 0.075 0.000 0.623 184 A CB -0.497 18.531 19.000 0.047 0.000 0.818 184 A HN 0.421 nan 8.150 nan 0.000 0.443 185 D N -1.559 118.920 120.400 0.132 0.000 2.117 185 D HA -0.154 4.487 4.640 0.001 0.000 0.198 185 D C 1.704 178.187 176.300 0.305 0.000 0.982 185 D CA 1.511 55.627 54.000 0.194 0.000 0.828 185 D CB -0.584 40.346 40.800 0.218 0.000 0.967 185 D HN 0.560 nan 8.370 nan 0.000 0.464 186 Y N 2.178 122.588 120.300 0.183 0.000 2.114 186 Y HA -0.232 4.319 4.550 0.001 0.000 0.282 186 Y C 1.986 178.007 175.900 0.202 0.000 1.165 186 Y CA 1.586 59.814 58.100 0.214 0.000 1.148 186 Y CB 0.004 38.500 38.460 0.059 0.000 0.972 186 Y HN -0.150 nan 8.280 nan 0.000 0.504 187 E N 0.233 120.461 120.200 0.047 0.000 2.347 187 E HA -0.132 4.219 4.350 0.001 0.000 0.196 187 E C 1.921 178.454 176.600 -0.112 0.000 1.008 187 E CA 0.904 57.267 56.400 -0.063 0.000 0.852 187 E CB -0.164 29.548 29.700 0.020 0.000 0.783 187 E HN 0.538 nan 8.360 nan 0.000 0.505 188 K N -0.386 119.917 120.400 -0.162 0.000 2.228 188 K HA -0.014 4.307 4.320 0.001 0.000 0.202 188 K C 0.338 176.635 176.600 -0.506 0.000 1.051 188 K CA 0.601 56.664 56.287 -0.374 0.000 0.960 188 K CB 0.130 32.286 32.500 -0.574 0.000 0.743 188 K HN 0.213 nan 8.250 nan 0.000 0.458 189 H N -1.525 117.520 119.070 -0.041 0.000 2.710 189 H HA 0.244 4.801 4.556 0.001 0.000 0.361 189 H C 0.520 175.799 175.328 -0.083 0.000 1.175 189 H CA -0.717 55.272 56.048 -0.099 0.000 1.206 189 H CB 2.066 31.714 29.762 -0.189 0.000 1.750 189 H HN -0.231 nan 8.280 nan 0.000 0.553 190 K N 0.294 120.684 120.400 -0.017 0.000 2.325 190 K HA 0.244 4.565 4.320 0.001 0.000 0.203 190 K C -0.522 176.045 176.600 -0.055 0.000 1.128 190 K CA 0.276 56.560 56.287 -0.004 0.000 0.931 190 K CB 0.880 33.368 32.500 -0.019 0.000 1.125 190 K HN 0.292 nan 8.250 nan 0.000 0.487 191 V N 2.545 122.304 119.914 -0.259 0.000 2.394 191 V HA 0.287 4.408 4.120 0.001 0.000 0.282 191 V C -1.211 174.545 176.094 -0.564 0.000 1.031 191 V CA -0.615 61.520 62.300 -0.274 0.000 0.881 191 V CB 0.788 32.504 31.823 -0.178 0.000 0.982 191 V HN 0.111 nan 8.190 nan 0.000 0.451 192 Y N 2.847 122.897 120.300 -0.418 0.000 2.331 192 Y HA 0.746 5.297 4.550 0.001 0.000 0.334 192 Y C 0.284 176.066 175.900 -0.198 0.000 0.960 192 Y CA -0.494 57.389 58.100 -0.362 0.000 1.130 192 Y CB 2.073 40.132 38.460 -0.668 0.000 1.164 192 Y HN 0.733 nan 8.280 nan 0.000 0.458 193 A N 2.062 124.944 122.820 0.103 0.000 2.393 193 A HA 0.654 4.975 4.320 0.001 0.000 0.306 193 A C -1.432 176.168 177.584 0.026 0.000 1.050 193 A CA -0.705 51.365 52.037 0.054 0.000 0.724 193 A CB 1.026 20.011 19.000 -0.025 0.000 1.248 193 A HN 0.838 nan 8.150 nan 0.000 0.424 194 c N 2.190 120.712 118.600 -0.129 0.000 2.281 194 c HA 0.690 5.261 4.570 0.001 0.000 0.323 194 c C -0.183 173.731 174.090 -0.293 0.000 1.270 194 c CA -0.288 55.778 56.329 -0.439 0.000 1.559 194 c CB -0.257 41.965 42.510 -0.480 0.000 2.239 194 c HN 0.881 nan 8.230 nan 0.000 0.488 195 E N 4.456 124.475 120.200 -0.301 0.000 2.165 195 E HA 0.612 4.963 4.350 0.001 0.000 0.266 195 E C -1.450 175.029 176.600 -0.202 0.000 0.889 195 E CA -0.329 55.952 56.400 -0.198 0.000 0.756 195 E CB 1.668 31.285 29.700 -0.138 0.000 1.131 195 E HN 0.607 nan 8.360 nan 0.000 0.411 196 V N 3.752 123.564 119.914 -0.169 0.000 2.448 196 V HA 0.366 4.487 4.120 0.001 0.000 0.295 196 V C -0.223 175.799 176.094 -0.120 0.000 1.025 196 V CA -0.584 61.617 62.300 -0.166 0.000 0.859 196 V CB 2.022 33.733 31.823 -0.187 0.000 0.988 196 V HN 0.709 nan 8.190 nan 0.000 0.431 197 T N 4.702 119.192 114.554 -0.106 0.000 2.823 197 T HA 0.615 4.966 4.350 0.001 0.000 0.279 197 T C -0.895 173.786 174.700 -0.032 0.000 0.998 197 T CA -0.344 61.715 62.100 -0.069 0.000 0.994 197 T CB 0.766 69.591 68.868 -0.072 0.000 0.960 197 T HN 0.798 nan 8.240 nan 0.000 0.448 198 H N 1.469 120.456 119.070 -0.138 0.000 3.094 198 H HA 0.183 4.740 4.556 0.001 0.000 0.346 198 H C 0.322 175.600 175.328 -0.083 0.000 1.238 198 H CA -0.438 55.523 56.048 -0.144 0.000 1.209 198 H CB 1.850 31.488 29.762 -0.206 0.000 1.911 198 H HN 0.638 nan 8.280 nan 0.000 0.540 199 Q N 2.107 121.555 119.800 -0.586 0.000 2.248 199 Q HA -0.084 4.256 4.340 0.001 0.000 0.208 199 Q C 1.342 177.307 176.000 -0.059 0.000 0.984 199 Q CA 1.828 57.455 55.803 -0.294 0.000 0.875 199 Q CB -0.113 28.424 28.738 -0.335 0.000 0.910 199 Q HN 0.791 nan 8.270 nan 0.000 0.433 200 G N -0.252 108.653 108.800 0.175 0.000 2.920 200 G HA2 0.129 4.090 3.960 0.001 0.000 0.208 200 G HA3 0.129 4.090 3.960 0.001 0.000 0.208 200 G C 0.238 175.218 174.900 0.133 0.000 1.159 200 G CA -0.138 45.097 45.100 0.226 0.000 0.784 200 G HN 0.127 nan 8.290 nan 0.000 0.535 201 L N 1.108 122.391 121.223 0.100 0.000 2.325 201 L HA 0.253 4.594 4.340 0.001 0.000 0.281 201 L C 1.524 178.400 176.870 0.009 0.000 1.004 201 L CA -0.589 54.274 54.840 0.038 0.000 0.823 201 L CB 2.149 44.220 42.059 0.019 0.000 1.236 201 L HN 0.124 nan 8.230 nan 0.000 0.415 202 S N 0.444 116.145 115.700 0.002 0.000 2.515 202 S HA 0.002 4.472 4.470 0.001 0.000 0.231 202 S C 0.595 175.185 174.600 -0.016 0.000 0.987 202 S CA 0.445 58.641 58.200 -0.007 0.000 0.936 202 S CB -0.124 63.072 63.200 -0.005 0.000 0.766 202 S HN 0.719 nan 8.310 nan 0.000 0.528 203 S N -0.265 115.423 115.700 -0.020 0.000 2.547 203 S HA 0.632 5.103 4.470 0.001 0.000 0.270 203 S C -3.524 171.054 174.600 -0.036 0.000 1.150 203 S CA -1.431 56.752 58.200 -0.028 0.000 0.850 203 S CB 0.701 63.885 63.200 -0.027 0.000 1.118 203 S HN 0.032 nan 8.310 nan 0.000 0.461 204 P HA 0.223 nan 4.420 nan 0.000 0.265 204 P C -0.946 176.315 177.300 -0.065 0.000 1.187 204 P CA -0.287 62.778 63.100 -0.059 0.000 0.766 204 P CB 0.340 32.003 31.700 -0.062 0.000 0.820 205 V N 3.634 123.499 119.914 -0.081 0.000 2.435 205 V HA 0.322 4.443 4.120 0.001 0.000 0.290 205 V C 0.238 176.269 176.094 -0.106 0.000 1.030 205 V CA -0.047 62.199 62.300 -0.090 0.000 0.881 205 V CB 1.791 33.553 31.823 -0.100 0.000 0.983 205 V HN 0.526 nan 8.190 nan 0.000 0.445 206 T N 5.770 120.268 114.554 -0.093 0.000 2.792 206 T HA 0.490 4.841 4.350 0.001 0.000 0.280 206 T C -0.484 174.165 174.700 -0.084 0.000 0.990 206 T CA -0.783 61.261 62.100 -0.094 0.000 0.960 206 T CB 1.049 69.872 68.868 -0.074 0.000 0.939 206 T HN 0.383 nan 8.240 nan 0.000 0.439 207 K N 2.439 122.787 120.400 -0.087 0.000 2.270 207 K HA 0.753 5.073 4.320 0.001 0.000 0.255 207 K C -0.236 176.374 176.600 0.017 0.000 0.936 207 K CA -0.648 55.610 56.287 -0.049 0.000 0.809 207 K CB 2.025 34.478 32.500 -0.079 0.000 1.131 207 K HN 0.806 nan 8.250 nan 0.000 0.427 208 S N 1.366 117.106 115.700 0.067 0.000 2.656 208 S HA 0.837 5.308 4.470 0.001 0.000 0.273 208 S C -1.084 173.655 174.600 0.231 0.000 1.168 208 S CA -0.876 57.391 58.200 0.111 0.000 0.817 208 S CB 1.259 64.465 63.200 0.011 0.000 1.146 208 S HN 0.491 nan 8.310 nan 0.000 0.475 209 F N -0.742 119.294 119.950 0.142 0.000 2.668 209 F HA 0.740 5.268 4.527 0.001 0.000 0.309 209 F C -1.569 174.342 175.800 0.184 0.000 1.117 209 F CA -1.033 57.049 58.000 0.136 0.000 0.951 209 F CB 0.961 40.042 39.000 0.134 0.000 1.323 209 F HN 0.502 nan 8.300 nan 0.000 0.451 210 N N 1.914 120.795 118.700 0.303 0.000 2.425 210 N HA 0.264 5.004 4.740 0.001 0.000 0.268 210 N C -0.791 174.930 175.510 0.352 0.000 0.991 210 N CA -0.638 52.535 53.050 0.204 0.000 0.931 210 N CB 1.915 40.478 38.487 0.126 0.000 1.130 210 N HN 0.677 nan 8.380 nan 0.000 0.493 211 R N 1.062 121.743 120.500 0.302 0.000 2.501 211 R HA 0.035 4.376 4.340 0.001 0.000 0.319 211 R C 0.759 177.160 176.300 0.167 0.000 0.913 211 R CA 1.274 57.526 56.100 0.253 0.000 1.104 211 R CB -0.421 29.884 30.300 0.007 0.000 0.901 211 R HN 0.910 nan 8.270 nan 0.000 0.407 212 G N 2.870 111.778 108.800 0.179 0.000 2.141 212 G HA2 -0.271 3.690 3.960 0.001 0.000 0.231 212 G HA3 -0.271 3.690 3.960 0.001 0.000 0.231 212 G C -0.151 174.816 174.900 0.111 0.000 0.984 212 G CA 0.100 45.270 45.100 0.116 0.000 0.660 212 G HN 0.829 nan 8.290 nan 0.000 0.525 213 E N 0.000 120.290 120.200 0.151 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.479 56.400 0.131 0.000 0.976 213 E CB 0.000 29.752 29.700 0.086 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440