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 2zts_1_B DATA FIRST_RESID 8 DATA SEQUENCE PVRRVKSGIP GFDELIEGGF PEGTTVLLTG GTGTGKTTFA AQFIYKGAEE DATA SEQUENCE YGEPGVFVTL EERARDLRRE XASFGWDFEK YEKEGKIAIV DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX FNVDNFLRYI YRVVKAINAK RLVIDSIPSI ALRLEEERKI DATA SEQUENCE REVLLKLNTI LLEXGVTTIL TTEAPXXXXG KLSRYGIEEF IARGVIVLDL DATA SEQUENCE QEKNIELKRY VLIRKXRETR HSXKKYPFEI GPNGIVVYP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.298 177.300 -0.004 0.000 1.155 8 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 8 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 9 V N 3.799 123.711 119.914 -0.003 0.000 2.488 9 V HA 0.432 4.552 4.120 -0.000 0.000 0.277 9 V C 0.365 176.457 176.094 -0.005 0.000 1.046 9 V CA -0.271 62.029 62.300 -0.000 0.000 0.986 9 V CB 0.362 32.189 31.823 0.006 0.000 0.989 9 V HN 0.511 nan 8.190 nan 0.000 0.475 10 R N 6.241 126.739 120.500 -0.002 0.000 2.389 10 R HA 0.501 4.841 4.340 -0.000 0.000 0.295 10 R C -0.228 176.070 176.300 -0.002 0.000 1.075 10 R CA -0.116 55.979 56.100 -0.008 0.000 1.005 10 R CB 0.707 31.002 30.300 -0.007 0.000 0.987 10 R HN 0.707 nan 8.270 nan 0.000 0.452 11 R N 1.607 122.096 120.500 -0.019 0.000 2.637 11 R HA 0.419 4.759 4.340 -0.000 0.000 0.291 11 R C -0.945 175.335 176.300 -0.033 0.000 0.963 11 R CA -0.903 55.188 56.100 -0.015 0.000 0.901 11 R CB 2.133 32.405 30.300 -0.047 0.000 1.160 11 R HN 0.259 nan 8.270 nan 0.000 0.457 12 V N 3.438 123.371 119.914 0.033 0.000 2.347 12 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 12 V C 0.150 176.242 176.094 -0.003 0.000 1.021 12 V CA -0.764 61.558 62.300 0.038 0.000 0.847 12 V CB 1.305 33.254 31.823 0.209 0.000 0.990 12 V HN 0.576 nan 8.190 nan 0.000 0.444 13 K N 2.538 122.794 120.400 -0.241 0.000 2.368 13 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 13 K C 1.339 177.886 176.600 -0.088 0.000 1.035 13 K CA 0.251 56.346 56.287 -0.320 0.000 0.973 13 K CB 1.130 33.146 32.500 -0.807 0.000 0.957 13 K HN 0.873 nan 8.250 nan 0.000 0.474 14 S N 2.019 117.718 115.700 -0.002 0.000 2.402 14 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 14 S C 1.495 176.191 174.600 0.160 0.000 1.021 14 S CA 0.757 59.073 58.200 0.192 0.000 0.974 14 S CB -0.312 62.908 63.200 0.034 0.000 0.800 14 S HN 0.969 nan 8.310 nan 0.000 0.484 15 G N 0.992 109.849 108.800 0.094 0.000 2.159 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.256 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.256 15 G C 0.034 174.880 174.900 -0.090 0.000 0.977 15 G CA 0.256 45.376 45.100 0.034 0.000 0.652 15 G HN 0.568 nan 8.290 nan 0.000 0.531 16 I N 1.541 122.030 120.570 -0.135 0.000 2.330 16 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 16 I C -2.184 173.876 176.117 -0.096 0.000 1.025 16 I CA -2.125 59.041 61.300 -0.224 0.000 1.197 16 I CB 1.159 38.846 38.000 -0.522 0.000 1.358 16 I HN -0.178 nan 8.210 nan 0.000 0.467 17 P HA 0.049 nan 4.420 nan 0.000 0.261 17 P C 1.039 178.292 177.300 -0.078 0.000 1.173 17 P CA 0.928 63.991 63.100 -0.061 0.000 0.760 17 P CB 0.589 32.250 31.700 -0.065 0.000 0.783 18 G N 2.089 110.852 108.800 -0.062 0.000 2.225 18 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 18 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 18 G C 0.716 175.575 174.900 -0.068 0.000 0.988 18 G CA 0.195 45.248 45.100 -0.078 0.000 0.625 18 G HN 0.500 nan 8.290 nan 0.000 0.527 19 F N 1.649 121.486 119.950 -0.189 0.000 2.262 19 F HA 0.224 4.751 4.527 -0.000 0.000 0.292 19 F C 2.199 177.868 175.800 -0.219 0.000 1.081 19 F CA 1.578 59.457 58.000 -0.201 0.000 1.355 19 F CB 0.067 38.963 39.000 -0.174 0.000 1.069 19 F HN 0.069 nan 8.300 nan 0.000 0.506 20 D N 0.700 121.012 120.400 -0.148 0.000 2.149 20 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 20 D C 2.120 178.253 176.300 -0.278 0.000 0.990 20 D CA 1.579 55.432 54.000 -0.245 0.000 0.839 20 D CB -0.498 40.211 40.800 -0.151 0.000 0.948 20 D HN 0.543 nan 8.370 nan 0.000 0.460 21 E N 0.776 120.841 120.200 -0.226 0.000 2.338 21 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 21 E C 2.110 178.564 176.600 -0.243 0.000 1.007 21 E CA 0.384 56.670 56.400 -0.191 0.000 0.849 21 E CB -0.468 29.151 29.700 -0.135 0.000 0.774 21 E HN 0.368 nan 8.360 nan 0.000 0.506 22 L N 0.920 121.905 121.223 -0.396 0.000 2.395 22 L HA 0.093 4.432 4.340 -0.000 0.000 0.218 22 L C 1.972 178.657 176.870 -0.308 0.000 1.130 22 L CA 0.680 55.273 54.840 -0.412 0.000 0.826 22 L CB -0.351 41.314 42.059 -0.657 0.000 0.941 22 L HN 0.179 nan 8.230 nan 0.000 0.451 23 I N -3.961 116.398 120.570 -0.352 0.000 3.083 23 I HA 0.275 4.445 4.170 -0.000 0.000 0.336 23 I C -0.200 175.818 176.117 -0.164 0.000 1.497 23 I CA -0.397 60.760 61.300 -0.239 0.000 0.936 23 I CB 0.327 38.116 38.000 -0.351 0.000 1.671 23 I HN 0.034 nan 8.210 nan 0.000 0.535 24 E N 1.633 121.756 120.200 -0.128 0.000 2.586 24 E HA -0.258 4.092 4.350 -0.000 0.000 0.259 24 E C 1.213 177.753 176.600 -0.100 0.000 1.107 24 E CA 0.829 57.176 56.400 -0.088 0.000 0.754 24 E CB -1.494 28.176 29.700 -0.050 0.000 1.335 24 E HN 1.164 nan 8.360 nan 0.000 0.411 25 G N -1.731 106.985 108.800 -0.140 0.000 2.201 25 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 25 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 25 G C 0.420 175.214 174.900 -0.175 0.000 0.994 25 G CA 0.117 45.136 45.100 -0.137 0.000 0.644 25 G HN 1.259 nan 8.290 nan 0.000 0.508 26 G N -1.383 107.286 108.800 -0.220 0.000 2.356 26 G HA2 0.504 4.463 3.960 -0.000 0.000 0.300 26 G HA3 0.504 4.463 3.960 -0.000 0.000 0.300 26 G C -0.832 173.945 174.900 -0.205 0.000 1.331 26 G CA -0.378 44.556 45.100 -0.276 0.000 0.905 26 G HN 0.845 nan 8.290 nan 0.000 0.587 27 F N 1.325 121.287 119.950 0.020 0.000 2.504 27 F HA 0.420 4.946 4.527 -0.000 0.000 0.369 27 F C -1.524 174.276 175.800 -0.000 0.000 1.082 27 F CA -1.773 56.235 58.000 0.013 0.000 1.216 27 F CB 0.722 39.745 39.000 0.038 0.000 1.108 27 F HN 0.030 nan 8.300 nan 0.000 0.554 28 P HA -0.073 nan 4.420 nan 0.000 0.262 28 P C -0.158 177.201 177.300 0.098 0.000 1.182 28 P CA 0.030 63.186 63.100 0.094 0.000 0.761 28 P CB 0.324 32.061 31.700 0.062 0.000 0.795 29 E N 2.741 122.983 120.200 0.069 0.000 2.452 29 E HA 0.133 4.483 4.350 -0.000 0.000 0.261 29 E C 1.185 177.808 176.600 0.038 0.000 0.987 29 E CA 0.839 57.273 56.400 0.057 0.000 0.926 29 E CB -0.435 29.283 29.700 0.031 0.000 0.934 29 E HN 0.756 nan 8.360 nan 0.000 0.452 30 G N 3.197 112.016 108.800 0.032 0.000 2.199 30 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 30 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 30 G C 0.302 175.203 174.900 0.001 0.000 0.982 30 G CA 0.354 45.463 45.100 0.015 0.000 0.632 30 G HN 0.632 nan 8.290 nan 0.000 0.529 31 T N 2.071 116.623 114.554 -0.004 0.000 2.901 31 T HA 0.479 4.829 4.350 -0.000 0.000 0.301 31 T C 0.464 175.106 174.700 -0.096 0.000 1.012 31 T CA 0.786 62.862 62.100 -0.040 0.000 1.135 31 T CB 1.344 70.192 68.868 -0.033 0.000 0.936 31 T HN 0.208 nan 8.240 nan 0.000 0.539 32 T N 3.591 118.091 114.554 -0.090 0.000 2.733 32 T HA 0.429 4.779 4.350 -0.000 0.000 0.294 32 T C -0.067 174.539 174.700 -0.156 0.000 0.956 32 T CA -0.505 61.526 62.100 -0.115 0.000 0.987 32 T CB 0.472 69.303 68.868 -0.062 0.000 0.920 32 T HN 0.324 nan 8.240 nan 0.000 0.470 33 V N 5.046 124.812 119.914 -0.247 0.000 2.417 33 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 33 V C -0.191 175.769 176.094 -0.224 0.000 1.024 33 V CA -0.971 61.164 62.300 -0.276 0.000 0.861 33 V CB 1.597 33.109 31.823 -0.518 0.000 0.985 33 V HN 0.671 nan 8.190 nan 0.000 0.436 34 L N 6.090 127.215 121.223 -0.162 0.000 2.276 34 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 34 L C -0.648 176.126 176.870 -0.161 0.000 1.061 34 L CA -0.036 54.724 54.840 -0.134 0.000 0.807 34 L CB 1.181 43.184 42.059 -0.095 0.000 1.177 34 L HN 0.637 nan 8.230 nan 0.000 0.429 35 L N 5.383 126.501 121.223 -0.175 0.000 2.298 35 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 35 L C -0.331 176.454 176.870 -0.140 0.000 1.013 35 L CA 0.387 55.094 54.840 -0.221 0.000 0.824 35 L CB 1.413 43.293 42.059 -0.298 0.000 1.221 35 L HN 0.752 nan 8.230 nan 0.000 0.418 36 T N 3.127 117.611 114.554 -0.116 0.000 2.906 36 T HA 0.944 5.294 4.350 -0.000 0.000 0.295 36 T C -0.592 174.083 174.700 -0.041 0.000 1.061 36 T CA -0.032 62.029 62.100 -0.065 0.000 1.000 36 T CB 1.429 70.266 68.868 -0.052 0.000 1.103 36 T HN 1.055 nan 8.240 nan 0.000 0.486 37 G N 0.960 109.749 108.800 -0.017 0.000 2.361 37 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 37 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 37 G C -0.114 174.796 174.900 0.017 0.000 1.544 37 G CA -0.146 44.962 45.100 0.013 0.000 0.860 37 G HN 0.962 nan 8.290 nan 0.000 0.610 38 G N -0.553 108.263 108.800 0.028 0.000 2.684 38 G HA2 0.483 4.443 3.960 -0.000 0.000 0.255 38 G HA3 0.483 4.443 3.960 -0.000 0.000 0.255 38 G C 0.555 175.473 174.900 0.031 0.000 1.219 38 G CA 0.425 45.538 45.100 0.021 0.000 0.901 38 G HN 1.018 nan 8.290 nan 0.000 0.548 39 T N 0.284 114.852 114.554 0.024 0.000 2.822 39 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 39 T C 1.449 176.176 174.700 0.044 0.000 0.991 39 T CA 1.545 63.663 62.100 0.031 0.000 1.176 39 T CB 0.315 69.195 68.868 0.021 0.000 0.951 39 T HN 1.848 nan 8.240 nan 0.000 0.526 40 G N 3.034 111.870 108.800 0.060 0.000 2.132 40 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.234 40 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.234 40 G C 0.854 175.807 174.900 0.089 0.000 0.989 40 G CA 0.423 45.565 45.100 0.070 0.000 0.676 40 G HN 0.964 nan 8.290 nan 0.000 0.522 41 T N -2.286 112.333 114.554 0.107 0.000 3.100 41 T HA 0.438 4.788 4.350 -0.000 0.000 0.253 41 T C 2.086 176.942 174.700 0.261 0.000 1.118 41 T CA 1.424 63.616 62.100 0.154 0.000 1.058 41 T CB 0.461 69.415 68.868 0.143 0.000 0.953 41 T HN 2.159 nan 8.240 nan 0.000 0.515 42 G N 1.434 110.368 108.800 0.224 0.000 2.141 42 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.164 42 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.164 42 G C 0.663 175.706 174.900 0.238 0.000 1.009 42 G CA 0.123 45.392 45.100 0.281 0.000 0.677 42 G HN 0.496 nan 8.290 nan 0.000 0.508 43 K N -0.323 120.174 120.400 0.162 0.000 2.026 43 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 43 K C 2.534 179.260 176.600 0.209 0.000 1.048 43 K CA 1.804 58.162 56.287 0.117 0.000 0.929 43 K CB -0.306 32.228 32.500 0.057 0.000 0.713 43 K HN 0.270 nan 8.250 nan 0.000 0.439 44 T N 0.891 115.584 114.554 0.231 0.000 2.746 44 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 44 T C 1.929 176.857 174.700 0.380 0.000 1.039 44 T CA 1.766 64.057 62.100 0.318 0.000 1.142 44 T CB -0.310 68.718 68.868 0.265 0.000 0.866 44 T HN 0.292 nan 8.240 nan 0.000 0.444 45 T N 1.480 116.238 114.554 0.339 0.000 2.737 45 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 45 T C 1.544 176.455 174.700 0.352 0.000 1.038 45 T CA 0.917 63.230 62.100 0.356 0.000 1.144 45 T CB -0.571 68.455 68.868 0.263 0.000 0.866 45 T HN 0.358 nan 8.240 nan 0.000 0.434 46 F N 1.891 121.917 119.950 0.127 0.000 2.091 46 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 46 F C 2.518 178.390 175.800 0.121 0.000 1.103 46 F CA 1.346 59.364 58.000 0.030 0.000 1.228 46 F CB -0.355 38.585 39.000 -0.101 0.000 0.984 46 F HN 0.150 nan 8.300 nan 0.000 0.477 47 A N -0.047 123.069 122.820 0.493 0.000 1.902 47 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 47 A C 2.301 180.260 177.584 0.626 0.000 1.181 47 A CA 1.653 53.975 52.037 0.476 0.000 0.623 47 A CB -1.461 17.740 19.000 0.335 0.000 0.818 47 A HN 0.475 nan 8.150 nan 0.000 0.443 48 A N -1.050 122.170 122.820 0.667 0.000 1.930 48 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 48 A C 2.159 179.933 177.584 0.316 0.000 1.175 48 A CA 1.689 54.087 52.037 0.602 0.000 0.627 48 A CB -0.520 18.744 19.000 0.439 0.000 0.815 48 A HN 0.634 nan 8.150 nan 0.000 0.443 49 Q N -1.724 118.141 119.800 0.108 0.000 2.124 49 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 49 Q C 1.787 177.703 176.000 -0.140 0.000 0.977 49 Q CA 1.681 57.293 55.803 -0.318 0.000 0.850 49 Q CB -0.245 28.347 28.738 -0.243 0.000 0.901 49 Q HN 0.707 nan 8.270 nan 0.000 0.429 50 F N 0.524 120.412 119.950 -0.103 0.000 2.102 50 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 50 F C 1.665 177.457 175.800 -0.015 0.000 1.105 50 F CA 1.111 59.088 58.000 -0.038 0.000 1.239 50 F CB -0.155 38.887 39.000 0.069 0.000 0.991 50 F HN 0.074 nan 8.300 nan 0.000 0.474 51 I N -0.322 120.245 120.570 -0.006 0.000 2.233 51 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 51 I C 2.316 178.265 176.117 -0.279 0.000 1.093 51 I CA 1.404 62.623 61.300 -0.135 0.000 1.380 51 I CB -1.732 36.419 38.000 0.251 0.000 1.067 51 I HN 0.265 nan 8.210 nan 0.000 0.413 52 Y N 2.263 122.306 120.300 -0.428 0.000 2.133 52 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 52 Y C 2.524 177.994 175.900 -0.717 0.000 1.134 52 Y CA 1.773 59.419 58.100 -0.756 0.000 1.133 52 Y CB -0.033 37.837 38.460 -0.983 0.000 0.987 52 Y HN -0.030 nan 8.280 nan 0.000 0.502 53 K N 0.078 120.144 120.400 -0.556 0.000 2.097 53 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 53 K C 2.332 178.699 176.600 -0.389 0.000 1.050 53 K CA 0.981 56.972 56.287 -0.494 0.000 0.938 53 K CB -1.140 31.187 32.500 -0.289 0.000 0.718 53 K HN 0.538 nan 8.250 nan 0.000 0.442 54 G N 1.755 110.370 108.800 -0.309 0.000 2.599 54 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 54 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 54 G C 1.710 176.408 174.900 -0.337 0.000 1.193 54 G CA 1.900 46.850 45.100 -0.250 0.000 0.778 54 G HN 0.403 nan 8.290 nan 0.000 0.589 55 A N 0.823 123.324 122.820 -0.532 0.000 1.835 55 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 55 A C 2.269 179.373 177.584 -0.799 0.000 1.199 55 A CA 2.265 53.925 52.037 -0.629 0.000 0.615 55 A CB -0.753 17.777 19.000 -0.784 0.000 0.838 55 A HN 0.562 nan 8.150 nan 0.000 0.444 56 E N -0.237 119.231 120.200 -1.220 0.000 2.031 56 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 56 E C 1.879 178.142 176.600 -0.562 0.000 0.994 56 E CA 1.508 57.310 56.400 -0.998 0.000 0.800 56 E CB -0.254 28.818 29.700 -1.046 0.000 0.752 56 E HN 0.732 nan 8.360 nan 0.000 0.447 57 E N -1.076 118.749 120.200 -0.624 0.000 2.112 57 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 57 E C 1.065 177.184 176.600 -0.802 0.000 0.979 57 E CA 0.953 56.892 56.400 -0.768 0.000 0.814 57 E CB 0.154 29.209 29.700 -1.076 0.000 0.762 57 E HN 0.456 nan 8.360 nan 0.000 0.460 58 Y N -1.505 118.657 120.300 -0.230 0.000 2.527 58 Y HA 0.340 4.890 4.550 -0.000 0.000 0.247 58 Y C 1.338 177.141 175.900 -0.161 0.000 1.138 58 Y CA 0.104 58.103 58.100 -0.169 0.000 1.228 58 Y CB 1.372 39.742 38.460 -0.149 0.000 1.252 58 Y HN 0.085 nan 8.280 nan 0.000 0.531 59 G N 0.652 109.383 108.800 -0.116 0.000 2.184 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 59 G C -0.067 174.778 174.900 -0.092 0.000 0.975 59 G CA 0.077 45.120 45.100 -0.096 0.000 0.642 59 G HN 0.418 nan 8.290 nan 0.000 0.536 60 E N 1.557 121.695 120.200 -0.105 0.000 2.194 60 E HA 0.383 4.733 4.350 -0.000 0.000 0.284 60 E C -2.447 174.063 176.600 -0.150 0.000 1.035 60 E CA -1.871 54.463 56.400 -0.110 0.000 0.836 60 E CB 1.305 30.939 29.700 -0.111 0.000 1.070 60 E HN 0.206 nan 8.360 nan 0.000 0.401 61 P HA 0.188 nan 4.420 nan 0.000 0.275 61 P C -0.463 176.769 177.300 -0.113 0.000 1.228 61 P CA -0.370 62.666 63.100 -0.106 0.000 0.786 61 P CB 1.094 32.752 31.700 -0.070 0.000 0.927 62 G N 0.485 109.229 108.800 -0.093 0.000 2.719 62 G HA2 0.539 4.499 3.960 -0.000 0.000 0.298 62 G HA3 0.539 4.499 3.960 -0.000 0.000 0.298 62 G C -1.733 173.182 174.900 0.025 0.000 1.411 62 G CA -0.526 44.531 45.100 -0.070 0.000 0.991 62 G HN 0.325 nan 8.290 nan 0.000 0.509 63 V N 1.508 121.454 119.914 0.053 0.000 2.459 63 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 63 V C -1.023 175.191 176.094 0.199 0.000 1.029 63 V CA -0.661 61.705 62.300 0.109 0.000 0.874 63 V CB 1.568 33.407 31.823 0.027 0.000 0.985 63 V HN 0.665 nan 8.190 nan 0.000 0.438 64 F N 5.095 125.129 119.950 0.140 0.000 2.347 64 F HA 0.635 5.162 4.527 -0.000 0.000 0.366 64 F C -0.219 175.672 175.800 0.152 0.000 1.107 64 F CA -0.556 57.547 58.000 0.172 0.000 1.058 64 F CB 1.287 40.431 39.000 0.240 0.000 1.236 64 F HN 0.285 nan 8.300 nan 0.000 0.456 65 V N 4.852 124.799 119.914 0.055 0.000 2.407 65 V HA 0.396 4.515 4.120 -0.000 0.000 0.278 65 V C 0.034 176.240 176.094 0.187 0.000 1.037 65 V CA -0.376 62.028 62.300 0.173 0.000 0.900 65 V CB 1.334 33.230 31.823 0.123 0.000 0.983 65 V HN 0.756 nan 8.190 nan 0.000 0.459 66 T N 5.457 120.210 114.554 0.333 0.000 2.879 66 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 66 T C -0.074 174.770 174.700 0.241 0.000 0.993 66 T CA -0.397 61.888 62.100 0.308 0.000 0.975 66 T CB 1.129 70.255 68.868 0.431 0.000 0.981 66 T HN 0.306 nan 8.240 nan 0.000 0.439 67 L N 4.111 125.435 121.223 0.169 0.000 2.640 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.230 67 L C 1.922 178.826 176.870 0.057 0.000 1.123 67 L CA 0.681 55.574 54.840 0.088 0.000 0.900 67 L CB -0.063 41.980 42.059 -0.026 0.000 1.146 67 L HN 0.761 nan 8.230 nan 0.000 0.484 68 E N 0.376 120.629 120.200 0.090 0.000 2.371 68 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 68 E C 0.279 176.921 176.600 0.069 0.000 1.012 68 E CA 0.313 56.756 56.400 0.071 0.000 0.860 68 E CB 0.566 30.318 29.700 0.087 0.000 0.811 68 E HN 0.586 nan 8.360 nan 0.000 0.502 69 E N -0.608 119.645 120.200 0.088 0.000 2.447 69 E HA 0.244 4.594 4.350 -0.000 0.000 0.279 69 E C -0.887 175.754 176.600 0.068 0.000 1.053 69 E CA -1.167 55.271 56.400 0.062 0.000 0.840 69 E CB 0.685 30.412 29.700 0.045 0.000 1.409 69 E HN -0.053 nan 8.360 nan 0.000 0.461 70 R N 0.155 120.680 120.500 0.043 0.000 2.546 70 R HA 0.544 4.884 4.340 -0.000 0.000 0.266 70 R C 0.658 176.972 176.300 0.023 0.000 1.086 70 R CA 0.226 56.353 56.100 0.045 0.000 1.160 70 R CB 0.627 30.949 30.300 0.037 0.000 1.138 70 R HN 0.657 nan 8.270 nan 0.000 0.567 71 A N 1.450 124.290 122.820 0.034 0.000 1.933 71 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 71 A C 2.236 179.799 177.584 -0.035 0.000 1.175 71 A CA 1.640 53.682 52.037 0.009 0.000 0.628 71 A CB -0.530 18.502 19.000 0.054 0.000 0.814 71 A HN 0.870 nan 8.150 nan 0.000 0.444 72 R N -0.615 119.877 120.500 -0.013 0.000 2.115 72 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 72 R C 0.953 177.224 176.300 -0.049 0.000 1.100 72 R CA 1.485 57.572 56.100 -0.023 0.000 0.980 72 R CB -0.724 29.573 30.300 -0.005 0.000 0.875 72 R HN 0.314 nan 8.270 nan 0.000 0.445 73 D N 1.548 121.921 120.400 -0.045 0.000 2.097 73 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 73 D C 2.007 178.244 176.300 -0.105 0.000 0.989 73 D CA 1.118 55.084 54.000 -0.056 0.000 0.827 73 D CB -0.179 40.602 40.800 -0.031 0.000 0.966 73 D HN 0.190 nan 8.370 nan 0.000 0.456 74 L N 0.980 122.111 121.223 -0.154 0.000 2.056 74 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 74 L C 2.342 178.995 176.870 -0.362 0.000 1.078 74 L CA 1.421 56.087 54.840 -0.290 0.000 0.749 74 L CB -0.141 41.659 42.059 -0.431 0.000 0.901 74 L HN -0.167 nan 8.230 nan 0.000 0.433 75 R N -0.572 119.753 120.500 -0.291 0.000 2.097 75 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 75 R C 2.516 178.760 176.300 -0.094 0.000 1.135 75 R CA 2.113 58.106 56.100 -0.178 0.000 0.934 75 R CB -0.574 29.698 30.300 -0.047 0.000 0.846 75 R HN 0.383 nan 8.270 nan 0.000 0.431 76 R N 1.501 121.950 120.500 -0.085 0.000 2.083 76 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 76 R C 0.365 176.592 176.300 -0.122 0.000 1.137 76 R CA 1.380 57.431 56.100 -0.080 0.000 0.951 76 R CB -0.082 30.178 30.300 -0.067 0.000 0.851 76 R HN 0.263 nan 8.270 nan 0.000 0.434 80 S N -0.102 115.376 115.700 -0.371 0.000 2.442 80 S HA -0.025 4.445 4.470 -0.000 0.000 0.236 80 S C 1.097 175.318 174.600 -0.632 0.000 1.007 80 S CA 1.607 59.517 58.200 -0.482 0.000 0.965 80 S CB -0.713 62.160 63.200 -0.545 0.000 0.773 80 S HN 0.413 nan 8.310 nan 0.000 0.504 81 F N 2.029 121.677 119.950 -0.503 0.000 2.732 81 F HA 0.450 4.977 4.527 -0.000 0.000 0.303 81 F C 1.937 177.335 175.800 -0.670 0.000 1.110 81 F CA -0.703 56.823 58.000 -0.791 0.000 1.355 81 F CB -0.580 37.413 39.000 -1.679 0.000 1.081 81 F HN 0.357 nan 8.300 nan 0.000 0.565 82 G N -1.029 107.639 108.800 -0.221 0.000 2.153 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 82 G C -0.249 174.747 174.900 0.161 0.000 0.994 82 G CA -0.340 44.751 45.100 -0.015 0.000 0.698 82 G HN 0.198 nan 8.290 nan 0.000 0.521 83 W N 0.660 121.915 121.300 -0.075 0.000 2.335 83 W HA 0.627 5.287 4.660 -0.000 0.000 0.307 83 W C -0.292 176.172 176.519 -0.092 0.000 1.117 83 W CA -1.846 55.254 57.345 -0.408 0.000 1.228 83 W CB 0.983 29.877 29.460 -0.944 0.000 1.240 83 W HN 0.101 nan 8.180 nan 0.000 0.468 84 D N 2.739 123.343 120.400 0.341 0.000 2.518 84 D HA 0.135 4.775 4.640 -0.000 0.000 0.230 84 D C 0.832 177.446 176.300 0.523 0.000 1.138 84 D CA -0.478 53.744 54.000 0.371 0.000 0.964 84 D CB -0.117 40.843 40.800 0.268 0.000 1.011 84 D HN 0.063 nan 8.370 nan 0.000 0.517 85 F N 1.355 121.502 119.950 0.328 0.000 2.095 85 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 85 F C 2.298 178.246 175.800 0.246 0.000 1.104 85 F CA 1.226 59.434 58.000 0.348 0.000 1.232 85 F CB 0.017 39.132 39.000 0.191 0.000 0.987 85 F HN 0.386 nan 8.300 nan 0.000 0.475 86 E N 0.133 120.534 120.200 0.335 0.000 2.085 86 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 86 E C 2.281 178.930 176.600 0.082 0.000 0.994 86 E CA 1.360 57.870 56.400 0.182 0.000 0.801 86 E CB -0.138 29.637 29.700 0.125 0.000 0.743 86 E HN 0.279 nan 8.360 nan 0.000 0.453 87 K N -0.113 120.298 120.400 0.017 0.000 2.034 87 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 87 K C 1.790 178.217 176.600 -0.289 0.000 1.051 87 K CA 1.948 58.120 56.287 -0.190 0.000 0.931 87 K CB -0.254 32.032 32.500 -0.356 0.000 0.715 87 K HN 0.196 nan 8.250 nan 0.000 0.446 88 Y N 0.964 121.266 120.300 0.002 0.000 2.395 88 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 88 Y C 2.105 177.993 175.900 -0.021 0.000 1.123 88 Y CA 0.984 59.046 58.100 -0.064 0.000 1.227 88 Y CB 0.042 38.387 38.460 -0.192 0.000 1.012 88 Y HN 0.247 nan 8.280 nan 0.000 0.552 89 E N 0.460 120.748 120.200 0.146 0.000 2.051 89 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 89 E C 1.954 178.592 176.600 0.064 0.000 0.991 89 E CA 1.297 57.770 56.400 0.122 0.000 0.799 89 E CB -0.114 29.677 29.700 0.152 0.000 0.748 89 E HN 0.432 nan 8.360 nan 0.000 0.449 90 K N 0.832 121.251 120.400 0.032 0.000 2.097 90 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 90 K C 1.743 178.338 176.600 -0.009 0.000 1.049 90 K CA 1.142 57.432 56.287 0.006 0.000 0.933 90 K CB -0.037 32.455 32.500 -0.014 0.000 0.717 90 K HN 0.139 nan 8.250 nan 0.000 0.442 91 E N -0.183 120.001 120.200 -0.026 0.000 2.516 91 E HA -0.014 4.336 4.350 -0.000 0.000 0.199 91 E C 0.659 177.264 176.600 0.008 0.000 1.069 91 E CA 0.270 56.657 56.400 -0.021 0.000 0.876 91 E CB 0.106 29.779 29.700 -0.044 0.000 0.843 91 E HN 0.472 nan 8.360 nan 0.000 0.530 92 G N 1.871 110.684 108.800 0.021 0.000 2.198 92 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 92 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 92 G C 0.807 175.717 174.900 0.017 0.000 1.025 92 G CA 0.577 45.688 45.100 0.019 0.000 0.769 92 G HN 0.215 nan 8.290 nan 0.000 0.507 93 K N -0.944 119.479 120.400 0.038 0.000 2.354 93 K HA 0.367 4.687 4.320 -0.000 0.000 0.194 93 K C 0.893 177.484 176.600 -0.016 0.000 1.045 93 K CA 0.360 56.651 56.287 0.007 0.000 1.026 93 K CB 0.994 33.511 32.500 0.028 0.000 0.866 93 K HN 0.511 nan 8.250 nan 0.000 0.530 94 I N 0.884 121.480 120.570 0.042 0.000 2.533 94 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 94 I C -1.101 175.089 176.117 0.122 0.000 1.056 94 I CA -0.989 60.355 61.300 0.074 0.000 1.057 94 I CB 2.185 40.246 38.000 0.101 0.000 1.240 94 I HN -0.171 nan 8.210 nan 0.000 0.423 95 A N 7.255 130.153 122.820 0.130 0.000 2.331 95 A HA 0.815 5.135 4.320 -0.000 0.000 0.320 95 A C -0.778 176.935 177.584 0.214 0.000 1.138 95 A CA -0.465 51.656 52.037 0.141 0.000 0.790 95 A CB 0.862 19.905 19.000 0.072 0.000 1.206 95 A HN 0.660 nan 8.150 nan 0.000 0.470 96 I N 2.722 123.427 120.570 0.225 0.000 2.321 96 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 96 I C -0.660 175.598 176.117 0.235 0.000 0.998 96 I CA -0.628 60.822 61.300 0.249 0.000 1.227 96 I CB 1.718 39.828 38.000 0.183 0.000 1.368 96 I HN 0.297 nan 8.210 nan 0.000 0.466 97 V N 5.556 125.632 119.914 0.270 0.000 2.347 97 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 97 V C -0.115 176.156 176.094 0.295 0.000 1.021 97 V CA -0.552 61.925 62.300 0.294 0.000 0.847 97 V CB 1.487 33.481 31.823 0.285 0.000 0.990 97 V HN 0.616 nan 8.190 nan 0.000 0.444 119 N N 4.731 123.083 118.700 -0.580 0.000 2.501 119 N HA 0.458 5.198 4.740 -0.000 0.000 0.245 119 N C 0.377 175.589 175.510 -0.495 0.000 0.974 119 N CA -0.515 52.308 53.050 -0.379 0.000 0.941 119 N CB 1.773 40.136 38.487 -0.206 0.000 1.122 119 N HN 0.418 nan 8.380 nan 0.000 0.507 120 V N 2.877 122.643 119.914 -0.246 0.000 2.261 120 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 120 V C 1.235 177.363 176.094 0.056 0.000 1.047 120 V CA 1.719 63.999 62.300 -0.034 0.000 1.015 120 V CB -0.382 31.510 31.823 0.115 0.000 0.642 120 V HN 0.699 nan 8.190 nan 0.000 0.446 121 D N -0.060 120.349 120.400 0.014 0.000 2.144 121 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 121 D C 2.061 178.375 176.300 0.023 0.000 0.984 121 D CA 1.419 55.433 54.000 0.023 0.000 0.834 121 D CB -0.418 40.382 40.800 0.000 0.000 0.955 121 D HN 0.554 nan 8.370 nan 0.000 0.465 122 N N -0.765 117.931 118.700 -0.006 0.000 2.171 122 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 122 N C 1.660 177.215 175.510 0.074 0.000 1.021 122 N CA 0.248 53.303 53.050 0.007 0.000 0.854 122 N CB -0.123 38.336 38.487 -0.047 0.000 0.994 122 N HN 0.083 nan 8.380 nan 0.000 0.426 123 F N 1.624 121.498 119.950 -0.127 0.000 2.043 123 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 123 F C 1.891 177.747 175.800 0.094 0.000 1.118 123 F CA 1.245 59.222 58.000 -0.038 0.000 1.202 123 F CB -0.134 38.787 39.000 -0.130 0.000 0.965 123 F HN -0.038 nan 8.300 nan 0.000 0.482 124 L N 0.769 122.000 121.223 0.013 0.000 2.017 124 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 124 L C 2.524 179.376 176.870 -0.030 0.000 1.073 124 L CA 1.597 56.391 54.840 -0.077 0.000 0.745 124 L CB -1.423 40.662 42.059 0.043 0.000 0.894 124 L HN 0.132 nan 8.230 nan 0.000 0.432 125 R N -1.785 118.726 120.500 0.019 0.000 2.096 125 R HA -0.268 4.072 4.340 -0.000 0.000 0.240 125 R C 2.311 178.678 176.300 0.113 0.000 1.139 125 R CA 2.064 58.195 56.100 0.051 0.000 0.952 125 R CB -0.672 29.657 30.300 0.048 0.000 0.854 125 R HN 0.344 nan 8.270 nan 0.000 0.436 126 Y N 1.049 121.333 120.300 -0.027 0.000 2.181 126 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 126 Y C 2.116 177.987 175.900 -0.049 0.000 1.146 126 Y CA 1.544 59.629 58.100 -0.025 0.000 1.164 126 Y CB -0.062 38.384 38.460 -0.023 0.000 0.982 126 Y HN -0.002 nan 8.280 nan 0.000 0.515 127 I N -1.127 119.352 120.570 -0.152 0.000 2.142 127 I HA -0.363 3.807 4.170 -0.000 0.000 0.240 127 I C 2.151 178.178 176.117 -0.151 0.000 1.078 127 I CA 1.785 62.955 61.300 -0.217 0.000 1.343 127 I CB -0.690 37.151 38.000 -0.265 0.000 1.046 127 I HN 0.260 nan 8.210 nan 0.000 0.405 128 Y N 1.600 121.799 120.300 -0.168 0.000 2.151 128 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 128 Y C 2.799 178.620 175.900 -0.133 0.000 1.166 128 Y CA 1.692 59.719 58.100 -0.121 0.000 1.163 128 Y CB -0.212 38.201 38.460 -0.080 0.000 0.974 128 Y HN -0.023 nan 8.280 nan 0.000 0.511 129 R N -0.117 120.352 120.500 -0.052 0.000 2.070 129 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 129 R C 2.175 178.316 176.300 -0.265 0.000 1.138 129 R CA 1.911 57.926 56.100 -0.141 0.000 0.936 129 R CB -0.843 29.400 30.300 -0.095 0.000 0.839 129 R HN 0.360 nan 8.270 nan 0.000 0.429 130 V N 0.672 120.351 119.914 -0.391 0.000 2.332 130 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 130 V C 2.549 178.509 176.094 -0.223 0.000 1.055 130 V CA 1.590 63.691 62.300 -0.332 0.000 1.038 130 V CB -0.396 31.179 31.823 -0.413 0.000 0.651 130 V HN 0.145 nan 8.190 nan 0.000 0.450 131 V N -0.442 119.331 119.914 -0.236 0.000 2.295 131 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 131 V C 2.635 178.595 176.094 -0.222 0.000 1.049 131 V CA 1.790 63.968 62.300 -0.204 0.000 1.024 131 V CB -0.616 31.080 31.823 -0.212 0.000 0.648 131 V HN 0.454 nan 8.190 nan 0.000 0.447 132 K N 0.324 120.539 120.400 -0.307 0.000 2.057 132 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 132 K C 2.260 178.762 176.600 -0.164 0.000 1.049 132 K CA 1.603 57.729 56.287 -0.269 0.000 0.931 132 K CB -0.987 31.304 32.500 -0.347 0.000 0.714 132 K HN 0.475 nan 8.250 nan 0.000 0.440 133 A N 1.745 124.476 122.820 -0.149 0.000 1.902 133 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 133 A C 2.026 179.564 177.584 -0.078 0.000 1.181 133 A CA 1.602 53.581 52.037 -0.097 0.000 0.623 133 A CB -0.606 18.341 19.000 -0.089 0.000 0.818 133 A HN 0.448 nan 8.150 nan 0.000 0.443 134 I N -5.083 115.437 120.570 -0.083 0.000 3.812 134 I HA 0.206 4.376 4.170 -0.000 0.000 0.320 134 I C 0.381 176.458 176.117 -0.067 0.000 1.276 134 I CA 0.247 61.510 61.300 -0.061 0.000 1.164 134 I CB -0.287 37.685 38.000 -0.046 0.000 1.009 134 I HN 0.191 nan 8.210 nan 0.000 0.431 135 N N 2.338 120.987 118.700 -0.085 0.000 2.738 135 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 135 N C 0.103 175.565 175.510 -0.080 0.000 1.047 135 N CA 0.773 53.774 53.050 -0.082 0.000 0.707 135 N CB -0.947 37.503 38.487 -0.062 0.000 0.937 135 N HN 0.743 nan 8.380 nan 0.000 0.545 136 A N 0.553 123.319 122.820 -0.091 0.000 2.477 136 A HA 0.268 4.588 4.320 -0.000 0.000 0.246 136 A C 1.278 178.818 177.584 -0.073 0.000 1.078 136 A CA 0.220 52.208 52.037 -0.081 0.000 0.770 136 A CB 0.482 19.434 19.000 -0.080 0.000 1.011 136 A HN 0.268 nan 8.150 nan 0.000 0.494 137 K N 0.919 121.275 120.400 -0.073 0.000 2.354 137 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 137 K C 0.297 176.868 176.600 -0.048 0.000 1.045 137 K CA 0.820 57.073 56.287 -0.058 0.000 1.026 137 K CB 0.305 32.767 32.500 -0.064 0.000 0.866 137 K HN 0.766 nan 8.250 nan 0.000 0.530 138 R N 0.152 120.603 120.500 -0.082 0.000 2.750 138 R HA 0.539 4.879 4.340 -0.000 0.000 0.281 138 R C -1.221 175.086 176.300 0.011 0.000 0.972 138 R CA -1.010 55.053 56.100 -0.062 0.000 0.912 138 R CB 1.767 31.816 30.300 -0.419 0.000 1.187 138 R HN -0.158 nan 8.270 nan 0.000 0.464 139 L N 1.413 122.714 121.223 0.129 0.000 2.455 139 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 139 L C -1.590 175.347 176.870 0.112 0.000 0.968 139 L CA -0.713 54.175 54.840 0.081 0.000 0.827 139 L CB 2.514 44.587 42.059 0.023 0.000 1.317 139 L HN 0.421 nan 8.230 nan 0.000 0.407 140 V N 5.735 125.649 119.914 0.001 0.000 2.604 140 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 140 V C -0.343 175.606 176.094 -0.242 0.000 1.043 140 V CA -0.421 61.781 62.300 -0.163 0.000 0.888 140 V CB 2.014 33.585 31.823 -0.419 0.000 0.995 140 V HN 0.607 nan 8.190 nan 0.000 0.429 141 I N 3.479 123.948 120.570 -0.167 0.000 2.382 141 I HA 0.401 4.571 4.170 -0.000 0.000 0.285 141 I C -0.986 175.075 176.117 -0.094 0.000 1.007 141 I CA -0.252 60.994 61.300 -0.089 0.000 1.142 141 I CB 1.588 39.613 38.000 0.042 0.000 1.289 141 I HN 0.497 nan 8.210 nan 0.000 0.453 142 D N 5.553 125.885 120.400 -0.113 0.000 2.464 142 D HA 0.442 5.082 4.640 -0.000 0.000 0.243 142 D C -0.671 175.668 176.300 0.064 0.000 1.104 142 D CA 0.049 54.038 54.000 -0.019 0.000 0.883 142 D CB 0.982 41.795 40.800 0.020 0.000 1.050 142 D HN 0.581 nan 8.370 nan 0.000 0.524 143 S N 1.557 117.288 115.700 0.053 0.000 2.625 143 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 143 S C 1.184 175.808 174.600 0.041 0.000 1.161 143 S CA -0.797 57.427 58.200 0.039 0.000 0.820 143 S CB 0.716 63.940 63.200 0.040 0.000 1.137 143 S HN 0.165 nan 8.310 nan 0.000 0.470 144 I N 1.040 121.643 120.570 0.056 0.000 2.142 144 I HA -0.023 4.147 4.170 -0.000 0.000 0.240 144 I C -0.984 175.198 176.117 0.107 0.000 1.078 144 I CA 1.019 62.367 61.300 0.081 0.000 1.343 144 I CB -1.144 36.923 38.000 0.112 0.000 1.046 144 I HN 0.513 nan 8.210 nan 0.000 0.405 145 P HA -0.172 nan 4.420 nan 0.000 0.218 145 P C 1.710 179.038 177.300 0.048 0.000 1.148 145 P CA 1.824 65.031 63.100 0.178 0.000 0.822 145 P CB -0.149 31.601 31.700 0.084 0.000 0.784 146 S N -1.661 114.033 115.700 -0.011 0.000 2.428 146 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 146 S C 1.901 176.367 174.600 -0.223 0.000 1.014 146 S CA 0.644 58.796 58.200 -0.079 0.000 0.957 146 S CB -1.382 61.792 63.200 -0.043 0.000 0.784 146 S HN 0.061 nan 8.310 nan 0.000 0.499 147 I N 2.156 122.581 120.570 -0.240 0.000 2.193 147 I HA -0.054 4.116 4.170 -0.000 0.000 0.240 147 I C 3.128 179.020 176.117 -0.374 0.000 1.084 147 I CA 1.029 62.063 61.300 -0.442 0.000 1.365 147 I CB -0.755 37.082 38.000 -0.272 0.000 1.064 147 I HN 0.400 nan 8.210 nan 0.000 0.410 148 A N 1.134 123.835 122.820 -0.198 0.000 1.892 148 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 148 A C 2.279 179.778 177.584 -0.140 0.000 1.188 148 A CA 1.610 53.533 52.037 -0.191 0.000 0.631 148 A CB -1.063 17.809 19.000 -0.214 0.000 0.822 148 A HN 0.414 nan 8.150 nan 0.000 0.447 149 L N -1.421 119.748 121.223 -0.090 0.000 2.265 149 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 149 L C 2.521 179.315 176.870 -0.127 0.000 1.117 149 L CA 1.046 55.844 54.840 -0.070 0.000 0.782 149 L CB -0.300 41.734 42.059 -0.042 0.000 0.914 149 L HN 0.346 nan 8.230 nan 0.000 0.441 150 R N -0.721 119.632 120.500 -0.246 0.000 2.300 150 R HA 0.188 4.528 4.340 -0.000 0.000 0.199 150 R C 0.367 176.559 176.300 -0.180 0.000 0.920 150 R CA -0.150 55.787 56.100 -0.272 0.000 1.046 150 R CB 0.132 30.106 30.300 -0.543 0.000 0.984 150 R HN 0.241 nan 8.270 nan 0.000 0.493 151 L N 0.867 121.998 121.223 -0.153 0.000 2.464 151 L HA 0.039 4.378 4.340 -0.000 0.000 0.264 151 L C 1.678 178.536 176.870 -0.019 0.000 1.199 151 L CA -0.069 54.742 54.840 -0.049 0.000 0.818 151 L CB 0.529 42.551 42.059 -0.062 0.000 1.102 151 L HN 0.096 nan 8.230 nan 0.000 0.473 152 E N 0.740 120.947 120.200 0.010 0.000 2.070 152 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 152 E C -0.052 176.544 176.600 -0.008 0.000 1.004 152 E CA 1.507 57.910 56.400 0.005 0.000 0.805 152 E CB 0.144 29.851 29.700 0.012 0.000 0.744 152 E HN 0.535 nan 8.360 nan 0.000 0.451 153 E N -0.139 120.052 120.200 -0.016 0.000 2.216 153 E HA 0.076 4.426 4.350 -0.000 0.000 0.260 153 E C -0.074 176.498 176.600 -0.047 0.000 0.880 153 E CA -0.166 56.220 56.400 -0.023 0.000 0.765 153 E CB 1.695 31.384 29.700 -0.018 0.000 1.174 153 E HN 0.098 nan 8.360 nan 0.000 0.417 154 E N 3.392 123.566 120.200 -0.044 0.000 2.114 154 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 154 E C 1.738 178.246 176.600 -0.153 0.000 1.008 154 E CA 1.479 57.834 56.400 -0.076 0.000 0.810 154 E CB 0.179 29.882 29.700 0.005 0.000 0.739 154 E HN 0.437 nan 8.360 nan 0.000 0.456 155 R N 0.029 120.474 120.500 -0.093 0.000 2.339 155 R HA -0.032 4.308 4.340 -0.000 0.000 0.199 155 R C 1.311 177.538 176.300 -0.122 0.000 1.018 155 R CA 0.716 56.751 56.100 -0.109 0.000 1.036 155 R CB 0.015 30.296 30.300 -0.031 0.000 0.899 155 R HN -0.122 nan 8.270 nan 0.000 0.473 156 K N 0.892 121.227 120.400 -0.108 0.000 2.525 156 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 156 K C 1.375 177.906 176.600 -0.115 0.000 1.029 156 K CA 0.066 56.303 56.287 -0.084 0.000 1.029 156 K CB -0.251 32.220 32.500 -0.048 0.000 0.814 156 K HN 0.121 nan 8.250 nan 0.000 0.503 157 I N 1.105 121.544 120.570 -0.217 0.000 2.399 157 I HA -0.299 3.870 4.170 -0.000 0.000 0.254 157 I C 2.055 178.084 176.117 -0.146 0.000 1.146 157 I CA 1.374 62.525 61.300 -0.249 0.000 1.412 157 I CB -0.144 37.517 38.000 -0.565 0.000 1.076 157 I HN 0.152 nan 8.210 nan 0.000 0.432 158 R N 0.358 120.785 120.500 -0.121 0.000 2.070 158 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 158 R C 2.105 178.385 176.300 -0.034 0.000 1.137 158 R CA 1.990 58.055 56.100 -0.059 0.000 0.945 158 R CB -0.238 30.031 30.300 -0.051 0.000 0.845 158 R HN 0.355 nan 8.270 nan 0.000 0.430 159 E N -0.068 120.111 120.200 -0.034 0.000 2.106 159 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 159 E C 1.977 178.578 176.600 0.002 0.000 0.984 159 E CA 1.374 57.765 56.400 -0.015 0.000 0.806 159 E CB -0.061 29.631 29.700 -0.014 0.000 0.750 159 E HN 0.122 nan 8.360 nan 0.000 0.458 160 V N 0.959 120.874 119.914 0.001 0.000 2.332 160 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 160 V C 2.208 178.331 176.094 0.048 0.000 1.055 160 V CA 1.544 63.866 62.300 0.036 0.000 1.038 160 V CB -0.447 31.400 31.823 0.040 0.000 0.651 160 V HN 0.270 nan 8.190 nan 0.000 0.450 161 L N -0.888 120.351 121.223 0.027 0.000 2.131 161 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 161 L C 2.347 179.244 176.870 0.046 0.000 1.092 161 L CA 1.326 56.193 54.840 0.045 0.000 0.759 161 L CB -0.408 41.676 42.059 0.042 0.000 0.903 161 L HN 0.321 nan 8.230 nan 0.000 0.435 162 L N -0.623 120.618 121.223 0.030 0.000 2.093 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 162 L C 2.523 179.409 176.870 0.027 0.000 1.085 162 L CA 1.308 56.163 54.840 0.025 0.000 0.755 162 L CB -0.344 41.720 42.059 0.008 0.000 0.904 162 L HN 0.190 nan 8.230 nan 0.000 0.435 163 K N -0.265 120.154 120.400 0.032 0.000 2.097 163 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 163 K C 1.938 178.564 176.600 0.044 0.000 1.050 163 K CA 0.899 57.206 56.287 0.034 0.000 0.938 163 K CB -0.189 32.336 32.500 0.042 0.000 0.718 163 K HN 0.026 nan 8.250 nan 0.000 0.442 164 L N 1.904 123.166 121.223 0.066 0.000 2.012 164 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 164 L C 1.855 178.753 176.870 0.047 0.000 1.073 164 L CA 1.866 56.748 54.840 0.070 0.000 0.748 164 L CB -0.814 41.300 42.059 0.092 0.000 0.891 164 L HN 0.191 nan 8.230 nan 0.000 0.431 165 N N -1.137 117.589 118.700 0.043 0.000 2.061 165 N HA -0.257 4.483 4.740 -0.000 0.000 0.193 165 N C 1.836 177.363 175.510 0.028 0.000 1.030 165 N CA 2.577 55.648 53.050 0.035 0.000 0.856 165 N CB -0.347 38.163 38.487 0.039 0.000 1.023 165 N HN 0.658 nan 8.380 nan 0.000 0.424 166 T N -1.237 113.331 114.554 0.022 0.000 2.821 166 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 166 T C 2.063 176.770 174.700 0.012 0.000 1.046 166 T CA 1.457 63.565 62.100 0.012 0.000 1.139 166 T CB -0.866 68.002 68.868 0.000 0.000 0.871 166 T HN 0.484 nan 8.240 nan 0.000 0.454 167 I N -0.387 120.192 120.570 0.015 0.000 2.439 167 I HA 0.129 4.299 4.170 -0.000 0.000 0.251 167 I C 2.330 178.486 176.117 0.065 0.000 1.139 167 I CA 0.903 62.221 61.300 0.031 0.000 1.438 167 I CB -0.663 37.352 38.000 0.024 0.000 1.085 167 I HN 0.117 nan 8.210 nan 0.000 0.427 168 L N 0.117 121.367 121.223 0.045 0.000 2.046 168 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 168 L C 2.525 179.415 176.870 0.034 0.000 1.077 168 L CA 0.897 55.758 54.840 0.036 0.000 0.747 168 L CB -0.651 41.420 42.059 0.020 0.000 0.896 168 L HN 0.308 nan 8.230 nan 0.000 0.432 169 L N -0.234 121.008 121.223 0.031 0.000 2.093 169 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 169 L C 1.585 178.478 176.870 0.037 0.000 1.085 169 L CA 1.192 56.048 54.840 0.027 0.000 0.755 169 L CB -0.913 41.160 42.059 0.022 0.000 0.904 169 L HN 0.241 nan 8.230 nan 0.000 0.435 173 V N -2.109 117.804 119.914 -0.002 0.000 3.403 173 V HA 0.844 4.964 4.120 -0.000 0.000 0.305 173 V C 0.320 176.426 176.094 0.019 0.000 1.060 173 V CA -0.518 61.783 62.300 0.002 0.000 1.053 173 V CB 1.201 33.018 31.823 -0.010 0.000 1.198 173 V HN 0.050 nan 8.190 nan 0.000 0.447 174 T N 1.821 116.407 114.554 0.053 0.000 2.733 174 T HA 0.541 4.891 4.350 -0.000 0.000 0.294 174 T C -0.087 174.682 174.700 0.116 0.000 0.956 174 T CA 0.021 62.170 62.100 0.082 0.000 0.987 174 T CB 0.516 69.490 68.868 0.177 0.000 0.920 174 T HN 0.968 nan 8.240 nan 0.000 0.470 175 T N 4.043 118.576 114.554 -0.035 0.000 2.863 175 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 175 T C -0.143 174.415 174.700 -0.236 0.000 1.009 175 T CA -0.581 61.487 62.100 -0.054 0.000 0.989 175 T CB 1.099 69.938 68.868 -0.048 0.000 1.004 175 T HN 0.421 nan 8.240 nan 0.000 0.455 176 I N 3.388 123.822 120.570 -0.226 0.000 2.378 176 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 176 I C -0.691 175.330 176.117 -0.160 0.000 0.992 176 I CA -0.831 60.296 61.300 -0.288 0.000 1.154 176 I CB 1.297 39.085 38.000 -0.353 0.000 1.315 176 I HN 0.316 nan 8.210 nan 0.000 0.448 177 L N 5.792 126.931 121.223 -0.141 0.000 2.322 177 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 177 L C 0.239 177.061 176.870 -0.080 0.000 1.014 177 L CA -0.650 54.141 54.840 -0.082 0.000 0.815 177 L CB 1.894 43.925 42.059 -0.046 0.000 1.247 177 L HN 0.580 nan 8.230 nan 0.000 0.421 178 T N -1.213 113.311 114.554 -0.050 0.000 2.902 178 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 178 T C -0.223 174.472 174.700 -0.009 0.000 1.009 178 T CA -0.587 61.491 62.100 -0.038 0.000 1.051 178 T CB 2.229 71.089 68.868 -0.013 0.000 0.999 178 T HN 0.601 nan 8.240 nan 0.000 0.474 179 T N 0.498 115.042 114.554 -0.016 0.000 2.843 179 T HA 0.516 4.866 4.350 -0.000 0.000 0.302 179 T C -2.008 172.679 174.700 -0.021 0.000 1.232 179 T CA -0.713 61.385 62.100 -0.003 0.000 1.009 179 T CB 2.055 70.929 68.868 0.011 0.000 1.254 179 T HN 0.902 nan 8.240 nan 0.000 0.504 180 E N 1.082 121.261 120.200 -0.036 0.000 2.244 180 E HA 0.684 5.034 4.350 -0.000 0.000 0.260 180 E C -1.382 175.174 176.600 -0.073 0.000 0.884 180 E CA -0.721 55.656 56.400 -0.039 0.000 0.777 180 E CB 1.256 30.943 29.700 -0.022 0.000 1.197 180 E HN 0.861 nan 8.360 nan 0.000 0.416 181 A N 4.435 127.221 122.820 -0.056 0.000 2.609 181 A HA 0.808 5.128 4.320 -0.000 0.000 0.291 181 A C -2.854 174.714 177.584 -0.028 0.000 1.096 181 A CA -1.201 50.801 52.037 -0.059 0.000 0.684 181 A CB 1.709 20.665 19.000 -0.075 0.000 1.282 181 A HN 0.512 nan 8.150 nan 0.000 0.412 188 K N 0.176 120.571 120.400 -0.009 0.000 2.326 188 K HA 0.473 4.793 4.320 -0.000 0.000 0.275 188 K C 0.754 177.344 176.600 -0.017 0.000 1.018 188 K CA -0.585 55.695 56.287 -0.011 0.000 0.962 188 K CB 2.027 34.517 32.500 -0.016 0.000 0.953 188 K HN 0.256 nan 8.250 nan 0.000 0.475 189 L N 1.590 122.802 121.223 -0.019 0.000 2.156 189 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 189 L C 0.359 177.209 176.870 -0.033 0.000 1.095 189 L CA 1.464 56.287 54.840 -0.028 0.000 0.770 189 L CB -0.064 41.969 42.059 -0.042 0.000 0.914 189 L HN 0.967 nan 8.230 nan 0.000 0.439 190 S N -2.909 112.772 115.700 -0.032 0.000 2.667 190 S HA 0.380 4.850 4.470 -0.000 0.000 0.292 190 S C 0.791 175.341 174.600 -0.084 0.000 1.126 190 S CA -0.732 57.446 58.200 -0.036 0.000 0.881 190 S CB 1.639 64.841 63.200 0.004 0.000 1.132 190 S HN 0.118 nan 8.310 nan 0.000 0.492 191 R N -0.708 119.695 120.500 -0.162 0.000 2.066 191 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 191 R C 0.838 176.859 176.300 -0.464 0.000 1.131 191 R CA 1.714 57.577 56.100 -0.395 0.000 0.955 191 R CB -0.334 29.560 30.300 -0.677 0.000 0.851 191 R HN 0.795 nan 8.270 nan 0.000 0.432 192 Y N -1.567 118.746 120.300 0.022 0.000 2.442 192 Y HA 0.324 4.874 4.550 -0.000 0.000 0.250 192 Y C 1.348 177.279 175.900 0.051 0.000 1.113 192 Y CA 0.334 58.453 58.100 0.030 0.000 1.273 192 Y CB 1.035 39.511 38.460 0.028 0.000 1.138 192 Y HN 0.345 nan 8.280 nan 0.000 0.522 193 G N 0.673 109.565 108.800 0.154 0.000 2.155 193 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 193 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 193 G C 0.706 175.779 174.900 0.288 0.000 0.983 193 G CA 1.052 46.258 45.100 0.176 0.000 0.676 193 G HN 0.472 nan 8.290 nan 0.000 0.528 194 I N -1.248 119.493 120.570 0.285 0.000 4.338 194 I HA 0.165 4.335 4.170 -0.000 0.000 0.315 194 I C 2.201 178.501 176.117 0.306 0.000 1.262 194 I CA 0.486 61.992 61.300 0.343 0.000 1.298 194 I CB -0.090 38.024 38.000 0.190 0.000 1.257 194 I HN 0.044 nan 8.210 nan 0.000 0.444 195 E N 2.180 122.495 120.200 0.191 0.000 2.086 195 E HA -0.274 4.075 4.350 -0.000 0.000 0.200 195 E C 1.923 178.552 176.600 0.048 0.000 1.012 195 E CA 1.877 58.344 56.400 0.113 0.000 0.812 195 E CB -0.322 29.429 29.700 0.085 0.000 0.743 195 E HN 0.526 nan 8.360 nan 0.000 0.453 196 E N 0.520 120.700 120.200 -0.033 0.000 2.267 196 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 196 E C 1.541 177.984 176.600 -0.263 0.000 0.998 196 E CA 1.005 57.288 56.400 -0.195 0.000 0.830 196 E CB -0.469 29.041 29.700 -0.318 0.000 0.751 196 E HN 0.381 nan 8.360 nan 0.000 0.491 197 F N 1.443 121.400 119.950 0.012 0.000 2.661 197 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 197 F C 2.201 178.004 175.800 0.006 0.000 1.137 197 F CA 0.601 58.607 58.000 0.009 0.000 1.454 197 F CB -0.166 38.842 39.000 0.013 0.000 1.103 197 F HN 0.055 nan 8.300 nan 0.000 0.577 198 I N -2.526 118.121 120.570 0.128 0.000 3.941 198 I HA 0.570 4.740 4.170 -0.000 0.000 0.335 198 I C 0.377 176.505 176.117 0.018 0.000 1.402 198 I CA -0.357 60.987 61.300 0.074 0.000 1.112 198 I CB -0.302 37.741 38.000 0.071 0.000 1.043 198 I HN -0.111 nan 8.210 nan 0.000 0.395 199 A N 1.410 124.222 122.820 -0.014 0.000 2.340 199 A HA 0.712 5.032 4.320 -0.000 0.000 0.331 199 A C 0.566 178.120 177.584 -0.050 0.000 1.140 199 A CA -0.806 51.203 52.037 -0.047 0.000 0.801 199 A CB 1.015 19.971 19.000 -0.073 0.000 1.234 199 A HN 0.338 nan 8.150 nan 0.000 0.469 200 R N 1.230 121.699 120.500 -0.052 0.000 2.432 200 R HA 0.230 4.570 4.340 -0.000 0.000 0.260 200 R C 0.386 176.652 176.300 -0.057 0.000 0.935 200 R CA 0.584 56.658 56.100 -0.043 0.000 1.080 200 R CB 0.873 31.160 30.300 -0.022 0.000 1.155 200 R HN 0.728 nan 8.270 nan 0.000 0.531 201 G N 0.168 108.919 108.800 -0.082 0.000 2.667 201 G HA2 0.506 4.466 3.960 -0.000 0.000 0.298 201 G HA3 0.506 4.466 3.960 -0.000 0.000 0.298 201 G C -1.361 173.479 174.900 -0.100 0.000 1.377 201 G CA -0.298 44.748 45.100 -0.089 0.000 0.964 201 G HN -0.068 nan 8.290 nan 0.000 0.493 202 V N 1.982 121.841 119.914 -0.091 0.000 2.569 202 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 202 V C -0.564 175.497 176.094 -0.054 0.000 1.044 202 V CA -0.512 61.739 62.300 -0.082 0.000 0.874 202 V CB 1.573 33.352 31.823 -0.074 0.000 1.002 202 V HN 0.679 nan 8.190 nan 0.000 0.424 203 I N 4.642 125.167 120.570 -0.075 0.000 2.406 203 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 203 I C -0.630 175.431 176.117 -0.093 0.000 0.999 203 I CA -0.884 60.380 61.300 -0.061 0.000 1.124 203 I CB 2.214 40.120 38.000 -0.157 0.000 1.289 203 I HN 0.290 nan 8.210 nan 0.000 0.441 204 V N 7.120 127.022 119.914 -0.021 0.000 2.398 204 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 204 V C 0.030 176.148 176.094 0.039 0.000 1.026 204 V CA -0.583 61.716 62.300 -0.001 0.000 0.868 204 V CB 1.572 33.418 31.823 0.038 0.000 0.982 204 V HN 0.465 nan 8.190 nan 0.000 0.443 205 L N 4.140 125.382 121.223 0.031 0.000 2.309 205 L HA 0.704 5.044 4.340 -0.000 0.000 0.282 205 L C -0.613 176.373 176.870 0.193 0.000 1.036 205 L CA -0.244 54.694 54.840 0.163 0.000 0.806 205 L CB 1.721 43.861 42.059 0.136 0.000 1.220 205 L HN 0.573 nan 8.230 nan 0.000 0.429 206 D N 2.077 122.638 120.400 0.268 0.000 2.596 206 D HA 0.561 5.201 4.640 -0.000 0.000 0.234 206 D C -1.298 175.098 176.300 0.161 0.000 1.181 206 D CA -0.341 53.775 54.000 0.194 0.000 0.856 206 D CB 2.446 43.367 40.800 0.202 0.000 1.498 206 D HN 0.246 nan 8.370 nan 0.000 0.446 207 L N 2.294 123.582 121.223 0.108 0.000 2.316 207 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 207 L C -0.108 176.822 176.870 0.100 0.000 1.006 207 L CA -0.481 54.395 54.840 0.059 0.000 0.836 207 L CB 1.587 43.661 42.059 0.025 0.000 1.221 207 L HN 0.228 nan 8.230 nan 0.000 0.418 208 Q N 2.213 122.111 119.800 0.164 0.000 2.245 208 Q HA 0.284 4.624 4.340 -0.000 0.000 0.256 208 Q C -0.676 175.391 176.000 0.112 0.000 0.942 208 Q CA -0.549 55.359 55.803 0.174 0.000 0.896 208 Q CB 2.381 31.304 28.738 0.309 0.000 1.272 208 Q HN 0.479 nan 8.270 nan 0.000 0.442 209 E N 2.549 122.794 120.200 0.074 0.000 2.283 209 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 209 E C -1.310 175.321 176.600 0.053 0.000 1.027 209 E CA -0.347 56.082 56.400 0.047 0.000 0.843 209 E CB 0.714 30.432 29.700 0.030 0.000 1.062 209 E HN 0.291 nan 8.360 nan 0.000 0.401 210 K N 3.333 123.757 120.400 0.040 0.000 2.592 210 K HA 0.209 4.529 4.320 -0.000 0.000 0.265 210 K C -1.042 175.570 176.600 0.020 0.000 1.006 210 K CA -0.284 56.026 56.287 0.038 0.000 0.907 210 K CB 0.493 33.033 32.500 0.066 0.000 1.309 210 K HN 0.565 nan 8.250 nan 0.000 0.452 211 N N 2.987 121.695 118.700 0.013 0.000 2.416 211 N HA 0.105 4.845 4.740 -0.000 0.000 0.177 211 N C 1.141 176.656 175.510 0.008 0.000 1.036 211 N CA 0.661 53.718 53.050 0.012 0.000 0.901 211 N CB 0.293 38.785 38.487 0.008 0.000 0.976 211 N HN 0.588 nan 8.380 nan 0.000 0.444 212 I N -0.790 119.782 120.570 0.004 0.000 4.181 212 I HA 0.194 4.364 4.170 -0.000 0.000 0.331 212 I C -0.333 175.783 176.117 -0.002 0.000 1.312 212 I CA 0.080 61.380 61.300 0.001 0.000 1.146 212 I CB 0.606 38.605 38.000 -0.002 0.000 1.074 212 I HN -0.032 nan 8.210 nan 0.000 0.402 213 E N 1.475 121.674 120.200 -0.003 0.000 2.222 213 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 213 E C -1.102 175.491 176.600 -0.012 0.000 0.884 213 E CA -0.776 55.617 56.400 -0.012 0.000 0.764 213 E CB 1.710 31.398 29.700 -0.020 0.000 1.169 213 E HN 0.197 nan 8.360 nan 0.000 0.413 214 L N 4.055 125.265 121.223 -0.022 0.000 2.331 214 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 214 L C 0.190 177.011 176.870 -0.081 0.000 1.106 214 L CA 0.016 54.838 54.840 -0.031 0.000 0.824 214 L CB 0.535 42.579 42.059 -0.026 0.000 1.142 214 L HN 0.361 nan 8.230 nan 0.000 0.443 215 K N 3.744 124.074 120.400 -0.116 0.000 2.318 215 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 215 K C -0.886 175.444 176.600 -0.450 0.000 0.942 215 K CA -0.986 55.135 56.287 -0.278 0.000 0.808 215 K CB 2.587 34.912 32.500 -0.293 0.000 1.189 215 K HN 0.506 nan 8.250 nan 0.000 0.428 216 R N 1.865 121.984 120.500 -0.635 0.000 2.368 216 R HA 0.365 4.705 4.340 -0.000 0.000 0.302 216 R C -0.937 174.923 176.300 -0.735 0.000 1.002 216 R CA -0.548 55.123 56.100 -0.715 0.000 0.929 216 R CB 0.639 30.194 30.300 -1.241 0.000 1.073 216 R HN 0.461 nan 8.270 nan 0.000 0.464 217 Y N 0.211 120.552 120.300 0.068 0.000 2.512 217 Y HA 0.437 4.987 4.550 -0.000 0.000 0.348 217 Y C -0.288 175.932 175.900 0.533 0.000 0.990 217 Y CA -0.938 57.352 58.100 0.317 0.000 1.033 217 Y CB 2.164 40.733 38.460 0.181 0.000 1.259 217 Y HN 0.253 nan 8.280 nan 0.000 0.461 218 V N 4.742 125.080 119.914 0.706 0.000 2.680 218 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 218 V C -1.795 174.547 176.094 0.414 0.000 1.052 218 V CA -0.772 61.794 62.300 0.442 0.000 0.908 218 V CB 1.845 33.821 31.823 0.255 0.000 1.001 218 V HN 0.672 nan 8.190 nan 0.000 0.431 219 L N 6.431 127.829 121.223 0.292 0.000 2.431 219 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 219 L C -1.182 175.812 176.870 0.207 0.000 0.978 219 L CA -0.093 54.898 54.840 0.252 0.000 0.822 219 L CB 2.042 44.201 42.059 0.167 0.000 1.310 219 L HN 0.652 nan 8.230 nan 0.000 0.409 220 I N 4.690 125.395 120.570 0.226 0.000 2.291 220 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 220 I C 0.964 177.192 176.117 0.185 0.000 1.050 220 I CA -0.258 61.138 61.300 0.159 0.000 1.245 220 I CB 1.211 39.284 38.000 0.122 0.000 1.405 220 I HN 0.692 nan 8.210 nan 0.000 0.478 221 R N 5.416 125.972 120.500 0.095 0.000 2.127 221 R HA 0.172 4.512 4.340 -0.000 0.000 0.217 221 R C 0.464 176.837 176.300 0.122 0.000 1.074 221 R CA 1.296 57.461 56.100 0.108 0.000 0.991 221 R CB 0.218 30.540 30.300 0.037 0.000 0.895 221 R HN 0.637 nan 8.270 nan 0.000 0.450 225 E N -0.339 119.882 120.200 0.036 0.000 2.883 225 E HA -0.197 4.153 4.350 -0.000 0.000 0.271 225 E C -0.976 175.646 176.600 0.037 0.000 1.049 225 E CA 1.606 58.025 56.400 0.031 0.000 0.817 225 E CB -1.064 28.650 29.700 0.024 0.000 1.407 225 E HN 0.712 nan 8.360 nan 0.000 0.434 226 T N 0.202 114.792 114.554 0.061 0.000 2.971 226 T HA 0.276 4.626 4.350 -0.000 0.000 0.304 226 T C -0.447 174.330 174.700 0.128 0.000 1.038 226 T CA -0.849 61.294 62.100 0.072 0.000 1.007 226 T CB 1.911 70.814 68.868 0.058 0.000 1.055 226 T HN -0.021 nan 8.240 nan 0.000 0.451 227 R N 3.307 123.848 120.500 0.068 0.000 2.608 227 R HA 0.173 4.513 4.340 -0.000 0.000 0.277 227 R C -0.140 176.181 176.300 0.036 0.000 1.341 227 R CA -0.248 55.870 56.100 0.029 0.000 1.199 227 R CB -0.638 29.656 30.300 -0.010 0.000 1.156 227 R HN 0.874 nan 8.270 nan 0.000 0.558 228 H N -0.934 118.117 119.070 -0.032 0.000 2.488 228 H HA 0.330 4.886 4.556 -0.000 0.000 0.347 228 H C 0.429 175.747 175.328 -0.016 0.000 1.174 228 H CA -0.770 55.248 56.048 -0.050 0.000 1.307 228 H CB 0.857 30.584 29.762 -0.057 0.000 1.517 228 H HN 0.265 nan 8.280 nan 0.000 0.554 232 K N 1.599 121.879 120.400 -0.201 0.000 2.234 232 K HA 0.338 4.658 4.320 -0.000 0.000 0.282 232 K C -1.428 175.076 176.600 -0.159 0.000 1.039 232 K CA -0.092 56.154 56.287 -0.069 0.000 0.928 232 K CB 0.443 32.835 32.500 -0.181 0.000 1.039 232 K HN 0.357 nan 8.250 nan 0.000 0.470 233 Y N 4.648 125.118 120.300 0.284 0.000 2.429 233 Y HA 0.342 4.892 4.550 -0.000 0.000 0.342 233 Y C -1.986 174.247 175.900 0.556 0.000 1.004 233 Y CA -2.482 55.831 58.100 0.354 0.000 1.075 233 Y CB 1.570 40.202 38.460 0.287 0.000 1.214 233 Y HN 0.590 nan 8.280 nan 0.000 0.455 234 P HA 0.200 nan 4.420 nan 0.000 0.275 234 P C -1.086 176.525 177.300 0.520 0.000 1.228 234 P CA 0.065 63.399 63.100 0.389 0.000 0.786 234 P CB 0.857 32.698 31.700 0.235 0.000 0.927 235 F N -0.818 119.242 119.950 0.184 0.000 2.685 235 F HA 0.771 5.298 4.527 -0.000 0.000 0.315 235 F C -1.066 174.832 175.800 0.163 0.000 1.126 235 F CA -1.175 56.951 58.000 0.211 0.000 0.950 235 F CB 1.885 40.981 39.000 0.159 0.000 1.360 235 F HN 0.436 nan 8.300 nan 0.000 0.469 236 E N 1.382 121.793 120.200 0.351 0.000 2.429 236 E HA 0.619 4.969 4.350 -0.000 0.000 0.276 236 E C -1.845 174.906 176.600 0.252 0.000 0.953 236 E CA -1.062 55.424 56.400 0.142 0.000 0.787 236 E CB 3.022 32.827 29.700 0.176 0.000 1.307 236 E HN 0.745 nan 8.360 nan 0.000 0.458 237 I N 1.955 122.615 120.570 0.149 0.000 2.359 237 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 237 I C 0.157 176.354 176.117 0.134 0.000 1.018 237 I CA -0.465 60.926 61.300 0.151 0.000 1.173 237 I CB 1.334 39.442 38.000 0.181 0.000 1.326 237 I HN 0.711 nan 8.210 nan 0.000 0.462 238 G N 5.953 114.821 108.800 0.114 0.000 3.075 238 G HA2 0.471 4.431 3.960 -0.000 0.000 0.253 238 G HA3 0.471 4.431 3.960 -0.000 0.000 0.253 238 G C -2.168 172.832 174.900 0.166 0.000 1.353 238 G CA -0.899 44.278 45.100 0.127 0.000 1.051 238 G HN 0.293 nan 8.290 nan 0.000 0.553 239 P HA -0.034 nan 4.420 nan 0.000 0.222 239 P C 0.510 177.888 177.300 0.131 0.000 1.147 239 P CA 1.027 64.201 63.100 0.123 0.000 0.790 239 P CB 0.084 31.819 31.700 0.059 0.000 0.780 240 N N -0.850 117.900 118.700 0.084 0.000 2.275 240 N HA 0.348 5.088 4.740 -0.000 0.000 0.236 240 N C 0.787 176.289 175.510 -0.013 0.000 1.154 240 N CA 0.313 53.402 53.050 0.065 0.000 0.866 240 N CB 0.642 39.198 38.487 0.115 0.000 1.093 240 N HN 0.058 nan 8.380 nan 0.000 0.515 241 G N 1.120 109.710 108.800 -0.351 0.000 2.499 241 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 241 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 241 G C -0.408 174.382 174.900 -0.183 0.000 1.251 241 G CA -0.756 43.956 45.100 -0.645 0.000 0.917 241 G HN 0.121 nan 8.290 nan 0.000 0.580 242 I N 0.647 121.167 120.570 -0.082 0.000 2.529 242 I HA 0.438 4.608 4.170 -0.000 0.000 0.284 242 I C 0.319 176.421 176.117 -0.026 0.000 1.082 242 I CA -0.420 60.881 61.300 0.002 0.000 1.406 242 I CB 1.211 39.160 38.000 -0.084 0.000 1.405 242 I HN 0.341 nan 8.210 nan 0.000 0.548 243 V N 7.011 126.932 119.914 0.012 0.000 2.525 243 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 243 V C -0.038 175.926 176.094 -0.216 0.000 1.034 243 V CA -0.672 61.532 62.300 -0.160 0.000 0.863 243 V CB 1.979 33.662 31.823 -0.234 0.000 0.999 243 V HN 0.398 nan 8.190 nan 0.000 0.423 244 V N 5.162 124.953 119.914 -0.205 0.000 2.567 244 V HA 0.500 4.620 4.120 -0.000 0.000 0.289 244 V C -0.641 175.287 176.094 -0.277 0.000 1.049 244 V CA -0.490 61.774 62.300 -0.061 0.000 0.969 244 V CB 1.368 33.230 31.823 0.064 0.000 0.995 244 V HN 0.711 nan 8.190 nan 0.000 0.471 245 Y N 3.594 124.028 120.300 0.223 0.000 2.621 245 Y HA 0.575 5.124 4.550 -0.000 0.000 0.334 245 Y C -1.690 174.371 175.900 0.268 0.000 1.074 245 Y CA -2.358 55.860 58.100 0.197 0.000 1.149 245 Y CB 0.950 39.518 38.460 0.180 0.000 1.302 245 Y HN 0.450 nan 8.280 nan 0.000 0.501 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.326 63.100 0.377 0.000 0.800 246 P CB 0.000 31.845 31.700 0.242 0.000 0.726