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 3gyg_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLLSKKSE YKTLSTVEHP QYIVFCDFDE TYFPHTIDEQ KQQDIYELED DATA SEQUENCE YLEQKSKDGE LIIGWVTGSS IESILDKXGR GKFRYFPHFI ASDLGTEITY DATA SEQUENCE FSEHNFGQQD NKWNSRINEG FSKEKVEKLV KQLHENHNIL LNPQTQLGKS DATA SEQUENCE RYKHNFYYQE QDEINDKKNL LAIEKICEEY GVSVNINRCN PLAGDPEDSY DATA SEQUENCE DVDFIPIGTG KNEIVTFXLE KYNLNTERAI AFGDSGNDVR XLQTVGNGYL DATA SEQUENCE LKNATQEAKN LHNLITDSEY SKGITNTLKK LIGF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.558 175.510 0.080 0.000 1.280 -1 N CA 0.000 53.088 53.050 0.063 0.000 0.885 -1 N CB 0.000 38.529 38.487 0.070 0.000 1.341 3 L N 0.993 122.383 121.223 0.277 0.000 2.043 3 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 3 L C 2.404 179.341 176.870 0.112 0.000 1.075 3 L CA 2.411 57.396 54.840 0.241 0.000 0.752 3 L CB -0.822 41.323 42.059 0.143 0.000 0.891 3 L HN 0.359 nan 8.230 nan 0.000 0.432 4 S N -0.684 115.084 115.700 0.113 0.000 2.380 4 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 4 S C 1.840 176.497 174.600 0.095 0.000 1.043 4 S CA 1.281 59.528 58.200 0.079 0.000 1.038 4 S CB -0.318 62.935 63.200 0.088 0.000 0.872 4 S HN 0.359 nan 8.310 nan 0.000 0.456 5 K N 1.366 121.896 120.400 0.216 0.000 2.442 5 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 5 K C 1.816 178.581 176.600 0.274 0.000 1.042 5 K CA 0.487 56.997 56.287 0.372 0.000 0.958 5 K CB -0.229 32.641 32.500 0.617 0.000 0.766 5 K HN 0.404 nan 8.250 nan 0.000 0.474 6 K N 1.498 121.745 120.400 -0.255 0.000 2.280 6 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 6 K C 1.676 178.124 176.600 -0.253 0.000 1.047 6 K CA 1.379 57.212 56.287 -0.756 0.000 0.942 6 K CB 0.115 31.847 32.500 -1.279 0.000 0.739 6 K HN 0.126 nan 8.250 nan 0.000 0.457 7 S N -0.641 114.988 115.700 -0.120 0.000 2.562 7 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 7 S C 1.274 175.828 174.600 -0.077 0.000 0.975 7 S CA 0.210 58.361 58.200 -0.082 0.000 0.918 7 S CB 0.240 63.404 63.200 -0.060 0.000 0.772 7 S HN 0.330 nan 8.310 nan 0.000 0.531 8 E N -0.600 119.564 120.200 -0.060 0.000 2.372 8 E HA 0.212 4.562 4.350 -0.000 0.000 0.201 8 E C -0.810 175.509 176.600 -0.468 0.000 0.938 8 E CA 0.257 56.497 56.400 -0.266 0.000 0.944 8 E CB 0.447 29.945 29.700 -0.336 0.000 0.937 8 E HN 0.583 nan 8.360 nan 0.000 0.495 9 Y N 0.776 121.121 120.300 0.074 0.000 2.499 9 Y HA 0.335 4.885 4.550 -0.000 0.000 0.347 9 Y C 0.233 176.173 175.900 0.068 0.000 0.987 9 Y CA -1.028 57.109 58.100 0.061 0.000 1.044 9 Y CB 1.339 39.845 38.460 0.077 0.000 1.245 9 Y HN -0.355 nan 8.280 nan 0.000 0.461 10 K N 0.978 121.403 120.400 0.042 0.000 2.138 10 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 10 K C -0.095 176.635 176.600 0.216 0.000 1.015 10 K CA -0.345 55.908 56.287 -0.056 0.000 0.917 10 K CB 0.663 32.835 32.500 -0.546 0.000 1.021 10 K HN 0.791 nan 8.250 nan 0.000 0.485 11 T N -1.464 113.256 114.554 0.276 0.000 2.950 11 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 11 T C 0.165 175.082 174.700 0.361 0.000 1.035 11 T CA -1.018 61.303 62.100 0.368 0.000 1.028 11 T CB 0.754 69.836 68.868 0.357 0.000 1.109 11 T HN 0.275 nan 8.240 nan 0.000 0.514 12 L N 1.109 122.454 121.223 0.203 0.000 2.439 12 L HA 0.440 4.780 4.340 -0.000 0.000 0.259 12 L C 0.658 177.619 176.870 0.152 0.000 1.129 12 L CA -1.066 53.815 54.840 0.068 0.000 0.803 12 L CB 0.959 42.796 42.059 -0.370 0.000 1.161 12 L HN 0.731 nan 8.230 nan 0.000 0.462 13 S N 0.028 115.834 115.700 0.177 0.000 2.533 13 S HA 0.117 4.587 4.470 -0.000 0.000 0.282 13 S C 0.263 175.025 174.600 0.270 0.000 1.304 13 S CA -0.719 57.595 58.200 0.189 0.000 1.063 13 S CB 0.412 63.690 63.200 0.130 0.000 0.881 13 S HN 0.720 nan 8.310 nan 0.000 0.493 14 T N 0.131 114.806 114.554 0.201 0.000 2.906 14 T HA 0.346 4.696 4.350 -0.000 0.000 0.320 14 T C -0.159 174.571 174.700 0.050 0.000 1.088 14 T CA -0.623 61.568 62.100 0.151 0.000 1.120 14 T CB 0.054 68.979 68.868 0.095 0.000 1.000 14 T HN 0.349 nan 8.240 nan 0.000 0.550 15 V N 2.831 122.716 119.914 -0.049 0.000 2.577 15 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 15 V C 0.743 176.783 176.094 -0.091 0.000 1.052 15 V CA -0.749 61.499 62.300 -0.087 0.000 0.891 15 V CB 1.562 33.276 31.823 -0.182 0.000 1.017 15 V HN 0.977 nan 8.190 nan 0.000 0.436 16 E N 1.791 121.958 120.200 -0.055 0.000 2.158 16 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 16 E C 0.141 176.500 176.600 -0.403 0.000 0.982 16 E CA 0.993 57.296 56.400 -0.161 0.000 0.823 16 E CB 0.213 29.867 29.700 -0.076 0.000 0.766 16 E HN 0.716 nan 8.360 nan 0.000 0.468 17 H N 0.287 119.370 119.070 0.023 0.000 2.488 17 H HA 0.236 4.792 4.556 -0.000 0.000 0.237 17 H C -2.230 173.062 175.328 -0.060 0.000 1.395 17 H CA -1.520 54.538 56.048 0.016 0.000 1.491 17 H CB 1.145 30.911 29.762 0.006 0.000 1.567 17 H HN 0.084 nan 8.280 nan 0.000 0.508 18 P HA 0.069 nan 4.420 nan 0.000 0.274 18 P C 0.821 178.044 177.300 -0.128 0.000 1.237 18 P CA -0.385 62.635 63.100 -0.133 0.000 0.793 18 P CB 1.847 33.387 31.700 -0.267 0.000 0.977 19 Q N 0.328 120.032 119.800 -0.161 0.000 2.137 19 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 19 Q C 0.098 175.744 176.000 -0.590 0.000 0.960 19 Q CA 1.596 57.166 55.803 -0.389 0.000 0.847 19 Q CB -0.267 28.177 28.738 -0.490 0.000 0.915 19 Q HN 0.587 nan 8.270 nan 0.000 0.448 20 Y N -0.893 119.382 120.300 -0.041 0.000 2.545 20 Y HA 0.517 5.067 4.550 -0.000 0.000 0.348 20 Y C -0.081 175.762 175.900 -0.094 0.000 1.002 20 Y CA -0.987 57.095 58.100 -0.029 0.000 1.039 20 Y CB 1.667 40.133 38.460 0.011 0.000 1.271 20 Y HN -0.197 nan 8.280 nan 0.000 0.467 21 I N 2.878 123.495 120.570 0.079 0.000 2.433 21 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 21 I C -1.067 174.994 176.117 -0.094 0.000 1.001 21 I CA -1.118 60.117 61.300 -0.109 0.000 1.119 21 I CB 1.682 39.530 38.000 -0.253 0.000 1.289 21 I HN 0.239 nan 8.210 nan 0.000 0.438 22 V N 6.511 126.341 119.914 -0.140 0.000 2.370 22 V HA 0.375 4.495 4.120 -0.000 0.000 0.283 22 V C -0.549 175.449 176.094 -0.160 0.000 1.023 22 V CA -0.476 61.819 62.300 -0.007 0.000 0.857 22 V CB 1.003 32.912 31.823 0.144 0.000 0.985 22 V HN 0.377 nan 8.190 nan 0.000 0.443 23 F N 3.115 123.181 119.950 0.193 0.000 2.388 23 F HA 0.510 5.037 4.527 -0.000 0.000 0.358 23 F C 0.436 176.372 175.800 0.227 0.000 1.122 23 F CA -0.432 57.679 58.000 0.185 0.000 1.056 23 F CB 1.113 40.227 39.000 0.191 0.000 1.155 23 F HN 0.353 nan 8.300 nan 0.000 0.461 24 C N 2.593 122.126 119.300 0.388 0.000 2.355 24 C HA 0.331 4.791 4.460 -0.000 0.000 0.332 24 C C 0.241 175.430 174.990 0.333 0.000 1.255 24 C CA -0.783 58.476 59.018 0.401 0.000 1.792 24 C CB 0.952 28.938 27.740 0.410 0.000 2.300 24 C HN 0.789 nan 8.230 nan 0.000 0.515 25 D N 0.447 121.015 120.400 0.280 0.000 2.399 25 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 25 D C 0.349 176.772 176.300 0.206 0.000 1.133 25 D CA 0.016 54.151 54.000 0.225 0.000 0.890 25 D CB 0.387 41.289 40.800 0.169 0.000 1.201 25 D HN 0.439 nan 8.370 nan 0.000 0.432 26 F N 1.616 121.588 119.950 0.036 0.000 2.138 26 F HA 0.126 4.653 4.527 -0.000 0.000 0.283 26 F C 0.851 176.702 175.800 0.085 0.000 1.100 26 F CA 0.667 58.626 58.000 -0.070 0.000 1.189 26 F CB 0.029 38.938 39.000 -0.152 0.000 1.060 26 F HN 0.288 nan 8.300 nan 0.000 0.492 27 D N 2.449 122.959 120.400 0.182 0.000 2.371 27 D HA 0.012 4.652 4.640 -0.000 0.000 0.256 27 D C 0.095 176.370 176.300 -0.042 0.000 1.193 27 D CA 0.541 54.635 54.000 0.156 0.000 0.881 27 D CB 0.619 41.614 40.800 0.325 0.000 1.143 27 D HN 0.319 nan 8.370 nan 0.000 0.473 28 E N 0.990 121.085 120.200 -0.175 0.000 3.070 28 E HA -0.180 4.170 4.350 -0.000 0.000 0.285 28 E C 0.310 176.948 176.600 0.063 0.000 0.972 28 E CA 0.754 57.086 56.400 -0.112 0.000 0.915 28 E CB -1.314 28.259 29.700 -0.213 0.000 1.466 28 E HN 0.508 nan 8.360 nan 0.000 0.432 29 T N -1.740 112.836 114.554 0.036 0.000 3.431 29 T HA 0.093 4.443 4.350 -0.000 0.000 0.207 29 T C 1.085 175.804 174.700 0.031 0.000 0.979 29 T CA 0.393 62.533 62.100 0.066 0.000 1.141 29 T CB -0.416 68.512 68.868 0.099 0.000 1.278 29 T HN 0.187 nan 8.240 nan 0.000 0.334 30 Y N 0.807 121.004 120.300 -0.173 0.000 2.337 30 Y HA 0.359 4.909 4.550 -0.000 0.000 0.293 30 Y C 0.198 175.933 175.900 -0.275 0.000 1.123 30 Y CA 0.554 58.493 58.100 -0.268 0.000 1.201 30 Y CB 0.342 38.556 38.460 -0.410 0.000 1.011 30 Y HN 0.226 nan 8.280 nan 0.000 0.545 31 F N 3.475 123.148 119.950 -0.462 0.000 2.359 31 F HA 0.520 5.047 4.527 -0.000 0.000 0.369 31 F C -2.910 172.704 175.800 -0.311 0.000 1.084 31 F CA -3.861 53.878 58.000 -0.435 0.000 1.096 31 F CB 0.641 39.063 39.000 -0.964 0.000 1.335 31 F HN -0.203 nan 8.300 nan 0.000 0.457 32 P HA 0.148 nan 4.420 nan 0.000 0.275 32 P C -0.062 176.675 177.300 -0.938 0.000 1.228 32 P CA 0.079 62.573 63.100 -1.010 0.000 0.786 32 P CB 0.555 31.402 31.700 -1.421 0.000 0.927 33 H N -0.926 117.707 119.070 -0.729 0.000 2.539 33 H HA 0.147 4.703 4.556 -0.000 0.000 0.267 33 H C -0.210 174.890 175.328 -0.380 0.000 0.982 33 H CA 0.151 55.885 56.048 -0.524 0.000 1.146 33 H CB 0.444 30.056 29.762 -0.250 0.000 1.382 33 H HN 0.328 nan 8.280 nan 0.000 0.577 34 T N 1.564 115.928 114.554 -0.317 0.000 2.991 34 T HA 0.394 4.744 4.350 -0.000 0.000 0.303 34 T C -0.401 174.108 174.700 -0.319 0.000 1.015 34 T CA -0.541 61.412 62.100 -0.246 0.000 1.007 34 T CB 1.808 70.588 68.868 -0.147 0.000 1.034 34 T HN 0.082 nan 8.240 nan 0.000 0.446 35 I N 4.092 124.512 120.570 -0.250 0.000 2.493 35 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 35 I C -0.414 175.613 176.117 -0.150 0.000 1.045 35 I CA -0.935 60.224 61.300 -0.236 0.000 1.106 35 I CB 1.368 39.226 38.000 -0.237 0.000 1.216 35 I HN 0.628 nan 8.210 nan 0.000 0.459 36 D N 3.862 124.184 120.400 -0.129 0.000 2.451 36 D HA 0.282 4.922 4.640 -0.000 0.000 0.259 36 D C 1.359 177.611 176.300 -0.080 0.000 1.201 36 D CA -0.105 53.844 54.000 -0.085 0.000 1.028 36 D CB 0.615 41.375 40.800 -0.066 0.000 1.095 36 D HN 0.445 nan 8.370 nan 0.000 0.539 37 E N -0.708 119.462 120.200 -0.051 0.000 2.187 37 E HA -0.331 4.019 4.350 -0.000 0.000 0.199 37 E C 1.846 178.418 176.600 -0.048 0.000 1.004 37 E CA 2.401 58.781 56.400 -0.035 0.000 0.813 37 E CB -0.950 28.741 29.700 -0.014 0.000 0.736 37 E HN 0.637 nan 8.360 nan 0.000 0.468 38 Q N -0.057 119.709 119.800 -0.056 0.000 2.061 38 Q HA 0.026 4.366 4.340 -0.000 0.000 0.195 38 Q C 2.235 178.180 176.000 -0.092 0.000 0.967 38 Q CA 1.798 57.567 55.803 -0.057 0.000 0.829 38 Q CB 0.045 28.756 28.738 -0.044 0.000 0.900 38 Q HN 0.532 nan 8.270 nan 0.000 0.450 39 K N -0.205 120.125 120.400 -0.118 0.000 2.280 39 K HA -0.199 4.121 4.320 -0.000 0.000 0.202 39 K C 2.090 178.556 176.600 -0.222 0.000 1.047 39 K CA 1.195 57.381 56.287 -0.169 0.000 0.942 39 K CB 0.018 32.385 32.500 -0.222 0.000 0.739 39 K HN 0.185 nan 8.250 nan 0.000 0.457 40 Q N 0.859 120.528 119.800 -0.219 0.000 2.046 40 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 40 Q C 2.033 177.786 176.000 -0.411 0.000 0.975 40 Q CA 1.539 57.144 55.803 -0.330 0.000 0.836 40 Q CB 0.040 28.632 28.738 -0.243 0.000 0.896 40 Q HN 0.133 nan 8.270 nan 0.000 0.428 41 Q N 0.357 120.049 119.800 -0.180 0.000 2.124 41 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 41 Q C 1.569 177.532 176.000 -0.062 0.000 0.977 41 Q CA 1.508 57.285 55.803 -0.043 0.000 0.850 41 Q CB -0.252 28.497 28.738 0.019 0.000 0.901 41 Q HN 0.513 nan 8.270 nan 0.000 0.429 42 D N 0.297 120.627 120.400 -0.117 0.000 2.123 42 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 42 D C 2.040 178.230 176.300 -0.183 0.000 0.992 42 D CA 0.752 54.673 54.000 -0.131 0.000 0.833 42 D CB -0.269 40.447 40.800 -0.141 0.000 0.954 42 D HN 0.258 nan 8.370 nan 0.000 0.455 43 I N 0.321 120.732 120.570 -0.266 0.000 2.163 43 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 43 I C 2.195 178.222 176.117 -0.150 0.000 1.085 43 I CA 1.077 62.182 61.300 -0.325 0.000 1.347 43 I CB -0.244 37.544 38.000 -0.355 0.000 1.044 43 I HN -0.008 nan 8.210 nan 0.000 0.408 44 Y N 0.892 121.175 120.300 -0.027 0.000 2.224 44 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 44 Y C 2.551 178.456 175.900 0.009 0.000 1.146 44 Y CA 0.890 59.006 58.100 0.026 0.000 1.182 44 Y CB -0.937 37.554 38.460 0.052 0.000 0.983 44 Y HN 0.248 nan 8.280 nan 0.000 0.524 45 E N -0.511 119.760 120.200 0.119 0.000 2.072 45 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 45 E C 2.121 178.738 176.600 0.029 0.000 0.985 45 E CA 0.987 57.424 56.400 0.062 0.000 0.801 45 E CB -0.351 29.357 29.700 0.013 0.000 0.750 45 E HN 0.233 nan 8.360 nan 0.000 0.452 46 L N 1.846 123.039 121.223 -0.050 0.000 2.012 46 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 46 L C 1.854 178.738 176.870 0.023 0.000 1.073 46 L CA 1.878 56.673 54.840 -0.075 0.000 0.748 46 L CB -0.484 41.444 42.059 -0.218 0.000 0.891 46 L HN 0.058 nan 8.230 nan 0.000 0.431 47 E N -0.447 119.763 120.200 0.017 0.000 2.070 47 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 47 E C 1.770 178.305 176.600 -0.109 0.000 1.004 47 E CA 1.625 58.016 56.400 -0.016 0.000 0.805 47 E CB -0.207 29.581 29.700 0.147 0.000 0.744 47 E HN 0.609 nan 8.360 nan 0.000 0.451 48 D N -0.240 120.168 120.400 0.013 0.000 2.178 48 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 48 D C 1.736 178.040 176.300 0.007 0.000 0.974 48 D CA 0.781 54.784 54.000 0.006 0.000 0.841 48 D CB -0.419 40.422 40.800 0.070 0.000 0.953 48 D HN 0.241 nan 8.370 nan 0.000 0.478 49 Y N 1.654 121.917 120.300 -0.062 0.000 2.145 49 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 49 Y C 2.224 178.081 175.900 -0.071 0.000 1.145 49 Y CA 1.365 59.429 58.100 -0.060 0.000 1.148 49 Y CB -0.333 38.083 38.460 -0.074 0.000 0.981 49 Y HN -0.125 nan 8.280 nan 0.000 0.507 50 L N -0.039 121.216 121.223 0.053 0.000 2.083 50 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 50 L C 2.474 179.249 176.870 -0.157 0.000 1.083 50 L CA 1.667 56.485 54.840 -0.037 0.000 0.752 50 L CB -0.579 41.484 42.059 0.006 0.000 0.899 50 L HN 0.212 nan 8.230 nan 0.000 0.433 51 E N 0.304 120.354 120.200 -0.251 0.000 2.072 51 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 51 E C 2.048 178.578 176.600 -0.117 0.000 0.985 51 E CA 1.383 57.650 56.400 -0.223 0.000 0.801 51 E CB -0.079 29.445 29.700 -0.293 0.000 0.750 51 E HN 0.309 nan 8.360 nan 0.000 0.452 52 Q N 0.685 120.402 119.800 -0.139 0.000 2.050 52 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 52 Q C 1.817 177.728 176.000 -0.150 0.000 0.980 52 Q CA 1.920 57.648 55.803 -0.125 0.000 0.840 52 Q CB -0.183 28.471 28.738 -0.140 0.000 0.898 52 Q HN 0.052 nan 8.270 nan 0.000 0.424 53 K N -0.066 120.178 120.400 -0.259 0.000 2.211 53 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 53 K C 2.210 178.765 176.600 -0.076 0.000 1.050 53 K CA 1.086 57.242 56.287 -0.219 0.000 0.945 53 K CB -0.159 32.118 32.500 -0.371 0.000 0.732 53 K HN 0.185 nan 8.250 nan 0.000 0.451 54 S N 1.244 116.926 115.700 -0.031 0.000 2.355 54 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 54 S C 2.383 177.007 174.600 0.040 0.000 1.031 54 S CA 1.902 60.138 58.200 0.060 0.000 0.993 54 S CB -0.235 63.065 63.200 0.167 0.000 0.859 54 S HN 0.506 nan 8.310 nan 0.000 0.453 55 K N 1.456 121.867 120.400 0.017 0.000 2.160 55 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 55 K C 1.396 178.002 176.600 0.010 0.000 1.047 55 K CA 1.976 58.276 56.287 0.020 0.000 0.930 55 K CB -1.057 31.451 32.500 0.012 0.000 0.720 55 K HN 0.350 nan 8.250 nan 0.000 0.450 56 D N -1.550 118.846 120.400 -0.007 0.000 2.349 56 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 56 D C 1.206 177.509 176.300 0.005 0.000 1.029 56 D CA 1.001 55.000 54.000 -0.003 0.000 0.879 56 D CB 0.234 41.026 40.800 -0.014 0.000 0.906 56 D HN 0.639 nan 8.370 nan 0.000 0.528 57 G N 1.068 109.871 108.800 0.004 0.000 2.143 57 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.249 57 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.249 57 G C 1.037 175.935 174.900 -0.004 0.000 0.981 57 G CA 0.672 45.771 45.100 -0.001 0.000 0.665 57 G HN 0.355 nan 8.290 nan 0.000 0.528 58 E N -0.662 119.547 120.200 0.015 0.000 2.122 58 E HA 0.353 4.703 4.350 -0.000 0.000 0.190 58 E C 1.106 177.777 176.600 0.120 0.000 0.977 58 E CA 1.443 57.887 56.400 0.074 0.000 0.820 58 E CB 0.023 29.776 29.700 0.088 0.000 0.770 58 E HN 1.158 nan 8.360 nan 0.000 0.462 59 L N -1.479 119.775 121.223 0.051 0.000 2.469 59 L HA 0.540 4.880 4.340 -0.000 0.000 0.256 59 L C -0.751 176.061 176.870 -0.096 0.000 1.006 59 L CA -1.382 53.481 54.840 0.038 0.000 0.832 59 L CB 1.406 43.538 42.059 0.121 0.000 1.421 59 L HN 0.000 nan 8.230 nan 0.000 0.410 60 I N -0.145 120.311 120.570 -0.190 0.000 2.603 60 I HA 0.839 5.009 4.170 -0.000 0.000 0.300 60 I C -1.219 174.897 176.117 -0.003 0.000 1.017 60 I CA -0.892 60.230 61.300 -0.297 0.000 1.098 60 I CB 2.137 39.818 38.000 -0.532 0.000 1.279 60 I HN 0.715 nan 8.210 nan 0.000 0.437 61 I N 3.845 124.556 120.570 0.236 0.000 2.498 61 I HA 0.856 5.026 4.170 -0.000 0.000 0.290 61 I C -0.218 175.645 176.117 -0.424 0.000 1.032 61 I CA -0.270 61.004 61.300 -0.043 0.000 1.073 61 I CB 1.689 39.691 38.000 0.004 0.000 1.251 61 I HN 0.836 nan 8.210 nan 0.000 0.426 62 G N 5.994 114.254 108.800 -0.899 0.000 2.519 62 G HA2 0.527 4.487 3.960 -0.000 0.000 0.307 62 G HA3 0.527 4.487 3.960 -0.000 0.000 0.307 62 G C -1.884 172.650 174.900 -0.610 0.000 1.266 62 G CA -0.481 43.619 45.100 -1.666 0.000 0.970 62 G HN 0.468 nan 8.290 nan 0.000 0.481 63 W N 0.954 121.981 121.300 -0.455 0.000 2.417 63 W HA 0.551 5.211 4.660 -0.000 0.000 0.317 63 W C -0.555 175.941 176.519 -0.038 0.000 1.121 63 W CA -1.136 56.117 57.345 -0.153 0.000 1.208 63 W CB 1.457 30.866 29.460 -0.085 0.000 1.253 63 W HN 0.166 nan 8.180 nan 0.000 0.533 64 V N 2.835 122.941 119.914 0.320 0.000 2.444 64 V HA 0.630 4.750 4.120 -0.000 0.000 0.294 64 V C -0.103 176.121 176.094 0.217 0.000 1.022 64 V CA -0.646 61.808 62.300 0.256 0.000 0.850 64 V CB 1.400 33.388 31.823 0.275 0.000 0.992 64 V HN 0.537 nan 8.190 nan 0.000 0.426 65 T N 2.311 116.965 114.554 0.167 0.000 3.012 65 T HA 0.503 4.853 4.350 -0.000 0.000 0.330 65 T C 0.993 175.753 174.700 0.099 0.000 1.321 65 T CA 0.331 62.517 62.100 0.143 0.000 1.067 65 T CB 1.831 70.784 68.868 0.141 0.000 1.235 65 T HN 0.770 nan 8.240 nan 0.000 0.479 66 G N 1.941 110.796 108.800 0.092 0.000 2.598 66 G HA2 0.149 4.109 3.960 -0.000 0.000 0.215 66 G HA3 0.149 4.109 3.960 -0.000 0.000 0.215 66 G C 0.516 175.451 174.900 0.058 0.000 1.131 66 G CA 0.235 45.378 45.100 0.072 0.000 0.785 66 G HN 0.802 nan 8.290 nan 0.000 0.539 67 S N 0.402 116.133 115.700 0.052 0.000 2.580 67 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 67 S C 0.725 175.328 174.600 0.005 0.000 1.329 67 S CA -0.334 57.882 58.200 0.027 0.000 1.036 67 S CB 1.523 64.732 63.200 0.016 0.000 0.919 67 S HN 0.538 nan 8.310 nan 0.000 0.515 68 S N 2.255 117.956 115.700 0.002 0.000 2.569 68 S HA 0.136 4.606 4.470 -0.000 0.000 0.274 68 S C 1.252 175.839 174.600 -0.022 0.000 1.353 68 S CA -0.661 57.538 58.200 -0.001 0.000 1.023 68 S CB 0.013 63.213 63.200 0.000 0.000 0.876 68 S HN 0.539 nan 8.310 nan 0.000 0.540 69 I N 1.237 121.806 120.570 -0.002 0.000 2.315 69 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 69 I C 2.677 178.786 176.117 -0.013 0.000 1.117 69 I CA 1.838 63.139 61.300 0.001 0.000 1.404 69 I CB -1.537 36.495 38.000 0.053 0.000 1.071 69 I HN 0.986 nan 8.210 nan 0.000 0.419 70 E N 0.979 121.180 120.200 0.001 0.000 2.070 70 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 70 E C 2.357 178.935 176.600 -0.037 0.000 1.004 70 E CA 2.108 58.509 56.400 0.001 0.000 0.805 70 E CB -0.037 29.670 29.700 0.011 0.000 0.744 70 E HN 0.304 nan 8.360 nan 0.000 0.451 71 S N -0.232 115.438 115.700 -0.051 0.000 2.368 71 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 71 S C 1.997 176.505 174.600 -0.154 0.000 1.030 71 S CA 1.281 59.436 58.200 -0.074 0.000 0.999 71 S CB -0.351 62.822 63.200 -0.044 0.000 0.844 71 S HN 0.387 nan 8.310 nan 0.000 0.459 72 I N 1.235 121.675 120.570 -0.217 0.000 2.226 72 I HA -0.149 4.020 4.170 -0.000 0.000 0.245 72 I C 2.189 178.106 176.117 -0.333 0.000 1.100 72 I CA 1.056 62.099 61.300 -0.428 0.000 1.374 72 I CB -0.286 37.430 38.000 -0.474 0.000 1.057 72 I HN 0.309 nan 8.210 nan 0.000 0.413 73 L N -0.055 121.064 121.223 -0.175 0.000 2.141 73 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 73 L C 2.110 178.905 176.870 -0.125 0.000 1.094 73 L CA 1.037 55.802 54.840 -0.125 0.000 0.763 73 L CB -0.724 41.343 42.059 0.013 0.000 0.908 73 L HN 0.290 nan 8.230 nan 0.000 0.437 74 D N 0.467 120.795 120.400 -0.120 0.000 2.084 74 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 74 D C 1.158 177.333 176.300 -0.209 0.000 0.990 74 D CA 1.094 55.026 54.000 -0.113 0.000 0.826 74 D CB 0.010 40.757 40.800 -0.090 0.000 0.971 74 D HN 0.316 nan 8.370 nan 0.000 0.453 78 R N 0.669 121.111 120.500 -0.097 0.000 2.115 78 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 78 R C 2.446 178.759 176.300 0.022 0.000 1.100 78 R CA 1.208 57.296 56.100 -0.020 0.000 0.980 78 R CB -0.092 30.231 30.300 0.038 0.000 0.875 78 R HN 0.284 nan 8.270 nan 0.000 0.445 79 G N 0.483 109.232 108.800 -0.085 0.000 2.985 79 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.209 79 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.209 79 G C -0.073 174.822 174.900 -0.008 0.000 1.165 79 G CA -0.293 44.757 45.100 -0.082 0.000 0.776 79 G HN 0.186 nan 8.290 nan 0.000 0.541 80 K N -0.337 120.080 120.400 0.027 0.000 3.035 80 K HA -0.169 4.151 4.320 -0.000 0.000 0.262 80 K C -0.309 176.579 176.600 0.479 0.000 1.024 80 K CA 0.180 56.594 56.287 0.212 0.000 0.748 80 K CB -1.760 30.864 32.500 0.207 0.000 1.247 80 K HN 0.249 nan 8.250 nan 0.000 0.482 81 F N 0.712 120.850 119.950 0.314 0.000 2.535 81 F HA 0.047 4.573 4.527 -0.000 0.000 0.332 81 F C 1.952 178.007 175.800 0.425 0.000 1.208 81 F CA -0.226 58.007 58.000 0.388 0.000 1.330 81 F CB 0.220 39.415 39.000 0.325 0.000 1.167 81 F HN 0.007 nan 8.300 nan 0.000 0.597 82 R N -0.358 120.492 120.500 0.583 0.000 2.419 82 R HA 0.172 4.512 4.340 -0.000 0.000 0.235 82 R C -1.034 175.346 176.300 0.134 0.000 0.899 82 R CA 0.049 56.316 56.100 0.278 0.000 1.048 82 R CB 0.420 30.762 30.300 0.071 0.000 1.182 82 R HN 0.434 nan 8.270 nan 0.000 0.544 83 Y N -0.445 120.034 120.300 0.298 0.000 2.425 83 Y HA 0.351 4.901 4.550 -0.000 0.000 0.344 83 Y C -0.348 175.551 175.900 -0.002 0.000 0.969 83 Y CA -1.322 56.880 58.100 0.170 0.000 1.052 83 Y CB 1.279 39.804 38.460 0.109 0.000 1.215 83 Y HN -0.223 nan 8.280 nan 0.000 0.451 84 F N 5.414 125.420 119.950 0.092 0.000 2.418 84 F HA 0.351 4.878 4.527 -0.000 0.000 0.341 84 F C -1.708 173.846 175.800 -0.410 0.000 1.120 84 F CA -1.698 56.112 58.000 -0.317 0.000 1.232 84 F CB 0.524 39.292 39.000 -0.386 0.000 1.175 84 F HN 0.279 nan 8.300 nan 0.000 0.569 85 P HA 0.126 nan 4.420 nan 0.000 0.277 85 P C -0.076 177.028 177.300 -0.326 0.000 1.271 85 P CA -0.088 62.601 63.100 -0.685 0.000 0.795 85 P CB 0.746 31.643 31.700 -1.338 0.000 1.101 86 H N -0.861 118.145 119.070 -0.106 0.000 2.421 86 H HA 0.034 4.590 4.556 -0.000 0.000 0.298 86 H C 0.591 176.104 175.328 0.308 0.000 1.087 86 H CA 1.635 57.765 56.048 0.137 0.000 1.330 86 H CB -0.444 29.422 29.762 0.174 0.000 1.388 86 H HN 0.428 nan 8.280 nan 0.000 0.526 87 F N -1.586 118.435 119.950 0.119 0.000 2.654 87 F HA 0.556 5.083 4.527 -0.000 0.000 0.308 87 F C -1.824 173.954 175.800 -0.037 0.000 1.108 87 F CA -1.629 56.380 58.000 0.015 0.000 0.957 87 F CB 1.362 40.331 39.000 -0.052 0.000 1.309 87 F HN -0.304 nan 8.300 nan 0.000 0.446 88 I N 2.951 123.624 120.570 0.171 0.000 2.418 88 I HA 0.609 4.779 4.170 -0.000 0.000 0.287 88 I C -0.495 175.717 176.117 0.158 0.000 1.008 88 I CA -1.168 60.210 61.300 0.131 0.000 1.104 88 I CB 1.895 40.015 38.000 0.199 0.000 1.264 88 I HN 0.967 nan 8.210 nan 0.000 0.438 89 A N 5.333 128.268 122.820 0.192 0.000 2.269 89 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 89 A C 0.089 177.727 177.584 0.090 0.000 1.266 89 A CA -0.191 51.909 52.037 0.105 0.000 0.894 89 A CB 0.434 nan 19.000 nan 0.000 1.147 89 A HN 0.763 nan 8.150 nan 0.000 0.537 90 S N 1.470 117.203 115.700 0.056 0.000 2.732 90 S HA 0.660 5.130 4.470 -0.000 0.000 0.293 90 S C -0.629 174.004 174.600 0.056 0.000 1.159 90 S CA -0.319 57.915 58.200 0.056 0.000 0.847 90 S CB 1.175 64.402 63.200 0.045 0.000 1.169 90 S HN 0.724 nan 8.310 nan 0.000 0.501 91 D N 0.889 121.316 120.400 0.046 0.000 2.848 91 D HA -0.119 4.521 4.640 -0.000 0.000 0.245 91 D C 0.088 176.418 176.300 0.049 0.000 1.122 91 D CA 0.877 54.902 54.000 0.042 0.000 0.769 91 D CB -1.444 39.380 40.800 0.039 0.000 1.025 91 D HN 0.870 nan 8.370 nan 0.000 0.423 92 L N -1.511 119.743 121.223 0.052 0.000 3.858 92 L HA -0.346 3.994 4.340 -0.000 0.000 0.425 92 L C 1.482 178.399 176.870 0.078 0.000 1.177 92 L CA 0.946 55.819 54.840 0.055 0.000 0.943 92 L CB -2.200 39.881 42.059 0.037 0.000 1.861 92 L HN 0.685 nan 8.230 nan 0.000 0.985 93 G N -0.987 107.873 108.800 0.100 0.000 2.153 93 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.252 93 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.252 93 G C 0.675 175.756 174.900 0.301 0.000 0.994 93 G CA 1.029 46.226 45.100 0.161 0.000 0.698 93 G HN 0.681 nan 8.290 nan 0.000 0.521 94 T N -3.157 111.510 114.554 0.187 0.000 3.129 94 T HA 0.451 4.801 4.350 -0.000 0.000 0.251 94 T C 0.494 175.331 174.700 0.229 0.000 1.117 94 T CA 0.970 63.166 62.100 0.161 0.000 1.034 94 T CB 0.779 69.656 68.868 0.015 0.000 0.968 94 T HN 0.356 nan 8.240 nan 0.000 0.526 95 E N 0.563 120.895 120.200 0.220 0.000 2.290 95 E HA 0.500 4.849 4.350 -0.000 0.000 0.274 95 E C -1.425 175.179 176.600 0.008 0.000 0.889 95 E CA -0.554 55.931 56.400 0.140 0.000 0.760 95 E CB 2.513 32.249 29.700 0.061 0.000 1.206 95 E HN 0.373 nan 8.360 nan 0.000 0.419 96 I N 2.169 122.692 120.570 -0.078 0.000 2.406 96 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 96 I C -0.233 175.675 176.117 -0.349 0.000 0.999 96 I CA -0.325 60.811 61.300 -0.274 0.000 1.124 96 I CB 2.032 39.758 38.000 -0.455 0.000 1.289 96 I HN 0.227 nan 8.210 nan 0.000 0.441 97 T N 4.545 118.842 114.554 -0.428 0.000 2.876 97 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 97 T C -0.986 173.167 174.700 -0.913 0.000 1.014 97 T CA -0.608 61.134 62.100 -0.596 0.000 0.986 97 T CB 1.310 69.899 68.868 -0.465 0.000 1.021 97 T HN 0.141 nan 8.240 nan 0.000 0.458 98 Y N 0.779 120.664 120.300 -0.691 0.000 2.528 98 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 98 Y C -0.587 174.638 175.900 -1.125 0.000 1.093 98 Y CA -1.488 56.275 58.100 -0.561 0.000 1.134 98 Y CB 1.281 39.616 38.460 -0.209 0.000 1.253 98 Y HN 0.539 nan 8.280 nan 0.000 0.478 99 F N 1.073 121.009 119.950 -0.023 0.000 2.671 99 F HA 0.584 5.111 4.527 -0.000 0.000 0.332 99 F C -0.320 175.531 175.800 0.086 0.000 1.189 99 F CA -0.671 57.202 58.000 -0.211 0.000 0.988 99 F CB 1.793 40.507 39.000 -0.477 0.000 1.258 99 F HN 0.449 nan 8.300 nan 0.000 0.471 100 S N 0.309 116.193 115.700 0.307 0.000 2.643 100 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 100 S C 0.376 175.162 174.600 0.311 0.000 1.166 100 S CA -0.139 58.239 58.200 0.297 0.000 0.815 100 S CB 1.305 64.642 63.200 0.228 0.000 1.139 100 S HN 0.550 nan 8.310 nan 0.000 0.472 101 E N 0.439 120.782 120.200 0.239 0.000 2.051 101 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 101 E C 1.860 178.575 176.600 0.192 0.000 0.991 101 E CA 1.915 58.428 56.400 0.187 0.000 0.799 101 E CB -1.406 28.383 29.700 0.148 0.000 0.748 101 E HN 0.811 nan 8.360 nan 0.000 0.449 102 H N -0.225 118.902 119.070 0.095 0.000 2.428 102 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 102 H C 0.300 175.671 175.328 0.073 0.000 1.062 102 H CA 1.474 57.563 56.048 0.068 0.000 1.350 102 H CB 0.353 30.143 29.762 0.047 0.000 1.403 102 H HN 0.419 nan 8.280 nan 0.000 0.533 103 N N -0.223 118.558 118.700 0.135 0.000 2.571 103 N HA 0.064 4.804 4.740 -0.000 0.000 0.298 103 N C -1.319 174.234 175.510 0.072 0.000 1.671 103 N CA -0.296 52.792 53.050 0.063 0.000 0.900 103 N CB 0.252 38.777 38.487 0.064 0.000 1.365 103 N HN 0.055 nan 8.380 nan 0.000 0.493 104 F N 1.371 121.304 119.950 -0.029 0.000 2.541 104 F HA 0.339 4.866 4.527 -0.000 0.000 0.378 104 F C 1.566 177.297 175.800 -0.114 0.000 1.068 104 F CA 1.205 59.176 58.000 -0.049 0.000 1.199 104 F CB 0.261 39.269 39.000 0.014 0.000 1.091 104 F HN 0.389 nan 8.300 nan 0.000 0.555 105 G N 3.788 112.224 108.800 -0.607 0.000 2.175 105 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 105 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 105 G C 0.196 174.903 174.900 -0.322 0.000 0.982 105 G CA 0.035 44.861 45.100 -0.457 0.000 0.641 105 G HN 0.761 nan 8.290 nan 0.000 0.527 106 Q N 0.779 120.414 119.800 -0.275 0.000 2.271 106 Q HA 0.305 4.645 4.340 -0.000 0.000 0.273 106 Q C 0.497 176.452 176.000 -0.074 0.000 1.051 106 Q CA -0.074 55.672 55.803 -0.095 0.000 0.901 106 Q CB 0.367 29.107 28.738 0.004 0.000 1.174 106 Q HN 0.566 nan 8.270 nan 0.000 0.385 107 Q N 3.434 123.213 119.800 -0.035 0.000 2.327 107 Q HA -0.010 4.330 4.340 -0.000 0.000 0.254 107 Q C -0.697 175.364 176.000 0.101 0.000 0.952 107 Q CA -0.307 55.489 55.803 -0.011 0.000 0.884 107 Q CB 0.862 29.603 28.738 0.005 0.000 1.224 107 Q HN 0.605 nan 8.270 nan 0.000 0.422 108 D N 3.514 123.991 120.400 0.129 0.000 2.344 108 D HA 0.007 4.647 4.640 -0.000 0.000 0.253 108 D C 0.190 176.607 176.300 0.196 0.000 1.255 108 D CA 0.371 54.529 54.000 0.264 0.000 0.894 108 D CB 0.339 41.333 40.800 0.323 0.000 1.067 108 D HN 0.638 nan 8.370 nan 0.000 0.492 109 N N 2.965 121.758 118.700 0.156 0.000 2.244 109 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 109 N C 1.601 177.185 175.510 0.123 0.000 1.016 109 N CA 0.536 53.651 53.050 0.108 0.000 0.866 109 N CB 0.368 38.900 38.487 0.075 0.000 0.980 109 N HN 0.360 nan 8.380 nan 0.000 0.430 110 K N 0.657 121.178 120.400 0.201 0.000 2.062 110 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 110 K C 1.902 178.644 176.600 0.236 0.000 1.051 110 K CA 0.766 57.202 56.287 0.248 0.000 0.941 110 K CB -0.078 32.637 32.500 0.358 0.000 0.719 110 K HN 0.312 nan 8.250 nan 0.000 0.440 111 W N 1.941 123.214 121.300 -0.045 0.000 2.335 111 W HA -0.278 4.382 4.660 -0.000 0.000 0.311 111 W C 1.634 178.038 176.519 -0.193 0.000 1.213 111 W CA 1.946 59.048 57.345 -0.405 0.000 1.274 111 W CB -0.378 28.753 29.460 -0.549 0.000 1.148 111 W HN 0.233 nan 8.180 nan 0.000 0.498 112 N N 0.184 118.859 118.700 -0.042 0.000 2.149 112 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 112 N C 2.005 177.426 175.510 -0.150 0.000 1.019 112 N CA 2.412 55.398 53.050 -0.107 0.000 0.857 112 N CB -0.640 37.847 38.487 -0.001 0.000 0.997 112 N HN 0.025 nan 8.380 nan 0.000 0.426 113 S N -0.348 115.298 115.700 -0.091 0.000 2.387 113 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 113 S C 2.011 176.534 174.600 -0.128 0.000 1.026 113 S CA 0.580 58.739 58.200 -0.069 0.000 0.972 113 S CB -0.280 62.915 63.200 -0.008 0.000 0.814 113 S HN 0.315 nan 8.310 nan 0.000 0.477 114 R N 0.900 121.276 120.500 -0.207 0.000 2.073 114 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 114 R C 2.408 178.489 176.300 -0.365 0.000 1.134 114 R CA 1.861 57.800 56.100 -0.268 0.000 0.952 114 R CB -0.515 29.584 30.300 -0.336 0.000 0.850 114 R HN 0.747 nan 8.270 nan 0.000 0.433 115 I N -1.870 118.364 120.570 -0.560 0.000 2.830 115 I HA -0.094 4.076 4.170 -0.000 0.000 0.263 115 I C 1.127 177.111 176.117 -0.221 0.000 1.230 115 I CA 1.196 62.212 61.300 -0.473 0.000 1.480 115 I CB -0.336 37.292 38.000 -0.619 0.000 1.095 115 I HN 0.062 nan 8.210 nan 0.000 0.455 116 N N 1.790 120.407 118.700 -0.139 0.000 2.354 116 N HA -0.101 4.639 4.740 -0.000 0.000 0.179 116 N C 1.535 177.065 175.510 0.034 0.000 1.021 116 N CA 0.812 53.866 53.050 0.007 0.000 0.887 116 N CB 0.013 38.504 38.487 0.007 0.000 0.974 116 N HN 0.539 nan 8.380 nan 0.000 0.437 117 E N -0.079 120.109 120.200 -0.020 0.000 2.136 117 E HA -0.162 4.188 4.350 -0.000 0.000 0.202 117 E C 1.214 177.831 176.600 0.028 0.000 1.019 117 E CA 1.349 57.746 56.400 -0.004 0.000 0.819 117 E CB -0.082 29.602 29.700 -0.027 0.000 0.739 117 E HN 0.311 nan 8.360 nan 0.000 0.458 118 G N -0.853 107.981 108.800 0.056 0.000 3.735 118 G HA2 0.118 4.078 3.960 -0.000 0.000 0.283 118 G HA3 0.118 4.078 3.960 -0.000 0.000 0.283 118 G C -0.712 174.289 174.900 0.168 0.000 1.007 118 G CA -0.510 44.640 45.100 0.084 0.000 0.821 118 G HN 0.035 nan 8.290 nan 0.000 0.505 119 F N 3.509 123.448 119.950 -0.018 0.000 2.382 119 F HA 0.633 5.160 4.527 -0.000 0.000 0.361 119 F C 0.183 175.975 175.800 -0.012 0.000 1.109 119 F CA -1.638 56.357 58.000 -0.010 0.000 1.031 119 F CB 1.480 40.472 39.000 -0.014 0.000 1.234 119 F HN 0.053 nan 8.300 nan 0.000 0.445 120 S N 4.459 119.938 115.700 -0.368 0.000 2.599 120 S HA 0.383 4.853 4.470 -0.000 0.000 0.294 120 S C 0.713 175.058 174.600 -0.424 0.000 1.094 120 S CA -0.860 57.151 58.200 -0.316 0.000 0.931 120 S CB 2.097 65.213 63.200 -0.140 0.000 1.093 120 S HN 0.749 nan 8.310 nan 0.000 0.488 121 K N 0.919 121.144 120.400 -0.292 0.000 2.097 121 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 121 K C 1.706 178.194 176.600 -0.187 0.000 1.049 121 K CA 1.603 57.751 56.287 -0.231 0.000 0.933 121 K CB -0.249 32.170 32.500 -0.136 0.000 0.717 121 K HN 0.783 nan 8.250 nan 0.000 0.442 122 E N 0.554 120.669 120.200 -0.142 0.000 2.023 122 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 122 E C 2.022 178.543 176.600 -0.132 0.000 1.003 122 E CA 1.494 57.833 56.400 -0.102 0.000 0.809 122 E CB 0.054 29.719 29.700 -0.059 0.000 0.755 122 E HN 0.253 nan 8.360 nan 0.000 0.449 123 K N 0.367 120.683 120.400 -0.139 0.000 2.063 123 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 123 K C 2.190 178.563 176.600 -0.378 0.000 1.048 123 K CA 1.135 57.338 56.287 -0.141 0.000 0.928 123 K CB -0.147 32.337 32.500 -0.027 0.000 0.713 123 K HN 0.033 nan 8.250 nan 0.000 0.442 124 V N 1.991 121.654 119.914 -0.419 0.000 2.427 124 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 124 V C 2.194 178.002 176.094 -0.477 0.000 1.051 124 V CA 1.586 63.523 62.300 -0.605 0.000 1.048 124 V CB -0.349 31.109 31.823 -0.607 0.000 0.666 124 V HN 0.289 nan 8.190 nan 0.000 0.456 125 E N 0.633 120.668 120.200 -0.276 0.000 2.038 125 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 125 E C 2.214 178.695 176.600 -0.198 0.000 1.000 125 E CA 1.303 57.604 56.400 -0.165 0.000 0.803 125 E CB -0.323 29.327 29.700 -0.085 0.000 0.750 125 E HN 0.603 nan 8.360 nan 0.000 0.448 126 K N 0.915 121.190 120.400 -0.209 0.000 2.057 126 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 126 K C 2.476 178.894 176.600 -0.303 0.000 1.049 126 K CA 0.730 56.919 56.287 -0.164 0.000 0.931 126 K CB -0.403 32.075 32.500 -0.037 0.000 0.714 126 K HN 0.094 nan 8.250 nan 0.000 0.440 127 L N 1.287 122.098 121.223 -0.687 0.000 1.990 127 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 127 L C 2.189 178.852 176.870 -0.344 0.000 1.072 127 L CA 1.423 55.798 54.840 -0.774 0.000 0.755 127 L CB -0.284 41.222 42.059 -0.922 0.000 0.889 127 L HN -0.077 nan 8.230 nan 0.000 0.432 128 V N 0.080 119.781 119.914 -0.355 0.000 2.626 128 V HA -0.273 3.846 4.120 -0.000 0.000 0.252 128 V C 2.623 178.661 176.094 -0.095 0.000 1.067 128 V CA 2.001 64.152 62.300 -0.248 0.000 1.081 128 V CB -0.640 30.951 31.823 -0.385 0.000 0.686 128 V HN 0.476 nan 8.190 nan 0.000 0.468 129 K N -0.337 120.018 120.400 -0.076 0.000 2.057 129 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 129 K C 2.225 178.841 176.600 0.028 0.000 1.050 129 K CA 1.439 57.729 56.287 0.005 0.000 0.935 129 K CB -0.053 32.438 32.500 -0.015 0.000 0.715 129 K HN 0.497 nan 8.250 nan 0.000 0.439 130 Q N 0.370 120.175 119.800 0.008 0.000 2.172 130 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 130 Q C 2.206 178.246 176.000 0.067 0.000 0.964 130 Q CA 0.836 56.663 55.803 0.041 0.000 0.855 130 Q CB 0.049 28.850 28.738 0.104 0.000 0.918 130 Q HN 0.330 nan 8.270 nan 0.000 0.444 131 L N -0.523 120.747 121.223 0.079 0.000 2.046 131 L HA -0.250 4.089 4.340 -0.000 0.000 0.208 131 L C 2.400 179.353 176.870 0.139 0.000 1.077 131 L CA 1.488 56.400 54.840 0.120 0.000 0.747 131 L CB -0.459 41.618 42.059 0.030 0.000 0.896 131 L HN 0.370 nan 8.230 nan 0.000 0.432 132 H N -0.486 118.584 119.070 -0.001 0.000 2.357 132 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 132 H C 2.072 177.396 175.328 -0.006 0.000 1.082 132 H CA 1.523 57.570 56.048 -0.001 0.000 1.342 132 H CB 0.431 30.186 29.762 -0.011 0.000 1.389 132 H HN 0.387 nan 8.280 nan 0.000 0.511 133 E N 0.257 120.502 120.200 0.075 0.000 2.012 133 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 133 E C 1.883 178.448 176.600 -0.058 0.000 0.977 133 E CA 0.873 57.253 56.400 -0.034 0.000 0.832 133 E CB -0.112 29.550 29.700 -0.063 0.000 0.790 133 E HN 0.434 nan 8.360 nan 0.000 0.466 134 N N -0.233 118.383 118.700 -0.140 0.000 2.453 134 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 134 N C -0.034 175.143 175.510 -0.555 0.000 1.041 134 N CA 0.559 53.414 53.050 -0.325 0.000 0.900 134 N CB 0.194 38.445 38.487 -0.394 0.000 0.961 134 N HN 0.162 nan 8.380 nan 0.000 0.443 135 H N -1.788 117.300 119.070 0.029 0.000 2.869 135 H HA 0.228 4.784 4.556 -0.000 0.000 0.342 135 H C -0.452 174.900 175.328 0.040 0.000 1.250 135 H CA -0.712 55.349 56.048 0.021 0.000 1.217 135 H CB 0.712 30.476 29.762 0.003 0.000 1.917 135 H HN -0.115 nan 8.280 nan 0.000 0.586 136 N N 1.178 119.976 118.700 0.163 0.000 2.714 136 N HA 0.208 4.948 4.740 -0.000 0.000 0.298 136 N C -1.024 174.545 175.510 0.098 0.000 1.298 136 N CA 0.034 53.154 53.050 0.117 0.000 1.007 136 N CB -0.603 37.938 38.487 0.088 0.000 1.318 136 N HN 0.381 nan 8.380 nan 0.000 0.516 137 I N 1.216 121.840 120.570 0.089 0.000 2.447 137 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 137 I C -0.962 175.132 176.117 -0.039 0.000 1.023 137 I CA -1.000 60.324 61.300 0.040 0.000 1.083 137 I CB 2.041 40.031 38.000 -0.016 0.000 1.245 137 I HN -0.127 nan 8.210 nan 0.000 0.434 138 L N 7.921 129.089 121.223 -0.092 0.000 2.313 138 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 138 L C -1.337 175.445 176.870 -0.145 0.000 1.013 138 L CA -0.493 54.189 54.840 -0.263 0.000 0.816 138 L CB 1.462 43.253 42.059 -0.447 0.000 1.236 138 L HN 0.377 nan 8.230 nan 0.000 0.419 139 L N 5.836 126.969 121.223 -0.150 0.000 2.298 139 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 139 L C -0.301 176.633 176.870 0.105 0.000 1.013 139 L CA -0.068 54.722 54.840 -0.084 0.000 0.824 139 L CB 1.125 42.998 42.059 -0.311 0.000 1.221 139 L HN 0.588 nan 8.230 nan 0.000 0.418 140 N N 3.860 122.641 118.700 0.136 0.000 2.370 140 N HA 0.504 5.244 4.740 -0.000 0.000 0.303 140 N C -2.628 173.136 175.510 0.423 0.000 1.103 140 N CA -1.734 51.451 53.050 0.225 0.000 0.848 140 N CB 1.722 40.196 38.487 -0.021 0.000 1.235 140 N HN 0.173 nan 8.380 nan 0.000 0.496 141 P HA 0.036 nan 4.420 nan 0.000 0.265 141 P C 0.454 177.862 177.300 0.180 0.000 1.193 141 P CA 0.225 63.318 63.100 -0.013 0.000 0.765 141 P CB 0.701 32.382 31.700 -0.031 0.000 0.823 142 Q N 1.147 120.995 119.800 0.080 0.000 2.435 142 Q HA -0.071 4.269 4.340 -0.000 0.000 0.207 142 Q C 1.562 177.549 176.000 -0.023 0.000 0.956 142 Q CA 1.334 57.154 55.803 0.028 0.000 0.917 142 Q CB -0.406 28.355 28.738 0.037 0.000 0.997 142 Q HN 0.629 nan 8.270 nan 0.000 0.497 143 T N -1.554 113.002 114.554 0.002 0.000 2.869 143 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 143 T C 1.623 176.327 174.700 0.008 0.000 1.082 143 T CA 1.115 63.220 62.100 0.009 0.000 1.123 143 T CB -0.104 68.770 68.868 0.009 0.000 0.856 143 T HN 0.299 nan 8.240 nan 0.000 0.499 144 Q N 0.481 120.296 119.800 0.026 0.000 2.170 144 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 144 Q C 2.281 178.250 176.000 -0.051 0.000 0.976 144 Q CA 1.100 56.920 55.803 0.029 0.000 0.858 144 Q CB -0.343 28.476 28.738 0.136 0.000 0.907 144 Q HN 0.552 nan 8.270 nan 0.000 0.433 145 L N -1.129 120.008 121.223 -0.143 0.000 2.270 145 L HA 0.155 4.495 4.340 -0.000 0.000 0.210 145 L C 0.933 177.748 176.870 -0.091 0.000 1.104 145 L CA 0.461 55.191 54.840 -0.184 0.000 0.804 145 L CB 0.181 42.046 42.059 -0.324 0.000 0.937 145 L HN 0.231 nan 8.230 nan 0.000 0.450 146 G N -0.809 107.962 108.800 -0.050 0.000 2.345 146 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.310 146 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.310 146 G C -0.403 174.511 174.900 0.023 0.000 1.476 146 G CA -0.688 44.405 45.100 -0.012 0.000 0.978 146 G HN -0.147 nan 8.290 nan 0.000 0.656 147 K N -0.067 120.360 120.400 0.045 0.000 2.288 147 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 147 K C 2.668 179.384 176.600 0.193 0.000 1.048 147 K CA 1.475 57.817 56.287 0.092 0.000 0.956 147 K CB 0.005 32.538 32.500 0.055 0.000 0.746 147 K HN 0.583 nan 8.250 nan 0.000 0.461 148 S N 0.561 116.345 115.700 0.140 0.000 2.603 148 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 148 S C 1.254 175.875 174.600 0.034 0.000 0.972 148 S CA 0.361 58.654 58.200 0.155 0.000 0.935 148 S CB 0.053 63.297 63.200 0.074 0.000 0.769 148 S HN 0.112 nan 8.310 nan 0.000 0.536 149 R N 0.970 121.493 120.500 0.039 0.000 2.388 149 R HA 0.168 4.508 4.340 -0.000 0.000 0.247 149 R C 1.133 177.414 176.300 -0.031 0.000 0.931 149 R CA 0.157 56.254 56.100 -0.005 0.000 1.082 149 R CB -1.356 28.947 30.300 0.005 0.000 1.135 149 R HN 0.857 nan 8.270 nan 0.000 0.525 150 Y N 0.444 120.744 120.300 0.001 0.000 2.465 150 Y HA -0.040 4.510 4.550 -0.000 0.000 0.289 150 Y C 1.265 177.137 175.900 -0.047 0.000 1.150 150 Y CA 0.742 58.831 58.100 -0.017 0.000 1.293 150 Y CB -0.316 38.132 38.460 -0.019 0.000 0.977 150 Y HN -0.145 nan 8.280 nan 0.000 0.556 151 K N -0.151 119.859 120.400 -0.652 0.000 2.439 151 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 151 K C -0.093 176.200 176.600 -0.512 0.000 1.041 151 K CA 0.524 56.460 56.287 -0.585 0.000 0.970 151 K CB -0.162 31.872 32.500 -0.776 0.000 0.773 151 K HN 0.460 nan 8.250 nan 0.000 0.479 152 H N -0.548 118.472 119.070 -0.084 0.000 2.670 152 H HA 0.203 4.759 4.556 -0.000 0.000 0.361 152 H C 0.398 175.729 175.328 0.005 0.000 1.169 152 H CA -0.705 55.334 56.048 -0.015 0.000 1.198 152 H CB 1.752 31.507 29.762 -0.012 0.000 1.700 152 H HN -0.096 nan 8.280 nan 0.000 0.542 153 N N 0.616 119.428 118.700 0.187 0.000 2.255 153 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 153 N C -0.200 175.250 175.510 -0.100 0.000 1.049 153 N CA 0.862 53.943 53.050 0.052 0.000 0.886 153 N CB 0.186 38.842 38.487 0.281 0.000 1.064 153 N HN 0.279 nan 8.380 nan 0.000 0.457 154 F N -0.750 119.339 119.950 0.231 0.000 2.598 154 F HA 0.434 4.961 4.527 -0.000 0.000 0.327 154 F C -0.569 175.401 175.800 0.283 0.000 1.057 154 F CA -1.259 56.891 58.000 0.249 0.000 0.957 154 F CB 1.518 40.651 39.000 0.223 0.000 1.278 154 F HN 0.018 nan 8.300 nan 0.000 0.484 155 Y N 0.131 120.615 120.300 0.307 0.000 2.499 155 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 155 Y C -1.900 174.148 175.900 0.247 0.000 0.987 155 Y CA -1.720 56.508 58.100 0.212 0.000 1.044 155 Y CB 1.358 39.882 38.460 0.107 0.000 1.245 155 Y HN 0.591 nan 8.280 nan 0.000 0.461 156 Y N 3.031 123.376 120.300 0.075 0.000 2.335 156 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 156 Y C -0.854 175.101 175.900 0.091 0.000 0.977 156 Y CA -1.044 57.034 58.100 -0.037 0.000 1.114 156 Y CB 1.779 40.218 38.460 -0.036 0.000 1.182 156 Y HN 0.792 nan 8.280 nan 0.000 0.463 157 Q N 5.635 125.090 119.800 -0.574 0.000 2.294 157 Q HA 0.156 4.495 4.340 -0.000 0.000 0.257 157 Q C -0.459 175.131 176.000 -0.684 0.000 0.955 157 Q CA -0.552 55.016 55.803 -0.393 0.000 0.936 157 Q CB 1.003 29.615 28.738 -0.211 0.000 1.188 157 Q HN 0.727 nan 8.270 nan 0.000 0.420 158 E N 2.046 122.072 120.200 -0.289 0.000 2.392 158 E HA -0.068 4.282 4.350 -0.000 0.000 0.264 158 E C -0.195 176.339 176.600 -0.110 0.000 1.024 158 E CA 0.165 56.486 56.400 -0.132 0.000 0.903 158 E CB 0.774 30.567 29.700 0.154 0.000 0.963 158 E HN 0.557 nan 8.360 nan 0.000 0.432 159 Q N 1.601 121.382 119.800 -0.032 0.000 2.619 159 Q HA 0.101 4.441 4.340 -0.000 0.000 0.230 159 Q C -0.358 175.661 176.000 0.033 0.000 0.871 159 Q CA 0.387 56.187 55.803 -0.004 0.000 0.934 159 Q CB 0.688 29.437 28.738 0.019 0.000 1.183 159 Q HN 0.782 nan 8.270 nan 0.000 0.631 160 D N -0.816 119.622 120.400 0.063 0.000 2.694 160 D HA -0.027 4.613 4.640 -0.000 0.000 0.260 160 D C -0.108 176.238 176.300 0.077 0.000 1.250 160 D CA -0.413 53.624 54.000 0.061 0.000 0.763 160 D CB 1.063 41.888 40.800 0.041 0.000 1.311 160 D HN 0.071 nan 8.370 nan 0.000 0.420 161 E N 0.165 120.407 120.200 0.070 0.000 2.130 161 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 161 E C 1.855 178.484 176.600 0.048 0.000 0.998 161 E CA 1.697 58.139 56.400 0.071 0.000 0.806 161 E CB -0.048 29.687 29.700 0.058 0.000 0.738 161 E HN 0.577 nan 8.360 nan 0.000 0.459 162 I N -1.223 119.368 120.570 0.035 0.000 2.480 162 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 162 I C 1.846 177.970 176.117 0.012 0.000 1.124 162 I CA 0.851 62.163 61.300 0.019 0.000 1.444 162 I CB -0.188 37.821 38.000 0.016 0.000 1.098 162 I HN -0.011 nan 8.210 nan 0.000 0.428 163 N N 1.877 120.593 118.700 0.027 0.000 2.109 163 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 163 N C 1.419 176.940 175.510 0.019 0.000 1.034 163 N CA 1.774 54.840 53.050 0.027 0.000 0.846 163 N CB -0.427 38.092 38.487 0.055 0.000 1.010 163 N HN 0.366 nan 8.380 nan 0.000 0.425 164 D N 1.117 121.560 120.400 0.072 0.000 2.154 164 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 164 D C 1.763 177.993 176.300 -0.117 0.000 1.003 164 D CA 1.183 55.211 54.000 0.046 0.000 0.849 164 D CB -0.270 40.606 40.800 0.126 0.000 0.942 164 D HN 0.299 nan 8.370 nan 0.000 0.446 165 K N 0.541 120.906 120.400 -0.058 0.000 2.074 165 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 165 K C 2.213 178.749 176.600 -0.107 0.000 1.048 165 K CA 2.238 58.481 56.287 -0.074 0.000 0.926 165 K CB 0.007 32.492 32.500 -0.025 0.000 0.713 165 K HN 0.177 nan 8.250 nan 0.000 0.444 166 K N 0.764 121.107 120.400 -0.095 0.000 2.116 166 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 166 K C 1.638 178.139 176.600 -0.165 0.000 1.052 166 K CA 1.423 57.647 56.287 -0.104 0.000 0.952 166 K CB -0.708 31.752 32.500 -0.067 0.000 0.729 166 K HN 0.250 nan 8.250 nan 0.000 0.446 167 N N 0.769 119.342 118.700 -0.211 0.000 2.270 167 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 167 N C 1.746 177.000 175.510 -0.427 0.000 1.016 167 N CA 1.157 54.015 53.050 -0.321 0.000 0.870 167 N CB -0.034 38.225 38.487 -0.381 0.000 0.979 167 N HN 0.375 nan 8.380 nan 0.000 0.431 168 L N 0.461 121.417 121.223 -0.445 0.000 2.156 168 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 168 L C 2.224 178.943 176.870 -0.252 0.000 1.095 168 L CA 0.600 55.197 54.840 -0.405 0.000 0.770 168 L CB -0.422 41.387 42.059 -0.417 0.000 0.914 168 L HN 0.130 nan 8.230 nan 0.000 0.439 169 L N -0.028 121.074 121.223 -0.202 0.000 2.083 169 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 169 L C 2.870 179.645 176.870 -0.158 0.000 1.083 169 L CA 1.137 55.889 54.840 -0.146 0.000 0.752 169 L CB -0.431 41.559 42.059 -0.114 0.000 0.899 169 L HN 0.247 nan 8.230 nan 0.000 0.433 170 A N 0.236 122.929 122.820 -0.211 0.000 1.902 170 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 170 A C 2.122 179.590 177.584 -0.194 0.000 1.181 170 A CA 1.556 53.438 52.037 -0.258 0.000 0.623 170 A CB -0.629 18.157 19.000 -0.356 0.000 0.818 170 A HN 0.375 nan 8.150 nan 0.000 0.443 171 I N -0.402 120.052 120.570 -0.194 0.000 2.179 171 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 171 I C 2.507 178.585 176.117 -0.066 0.000 1.088 171 I CA 1.682 62.903 61.300 -0.132 0.000 1.357 171 I CB -0.479 37.403 38.000 -0.198 0.000 1.051 171 I HN 0.410 nan 8.210 nan 0.000 0.409 172 E N 0.620 120.768 120.200 -0.087 0.000 2.118 172 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 172 E C 2.155 178.753 176.600 -0.003 0.000 0.992 172 E CA 1.208 57.584 56.400 -0.041 0.000 0.804 172 E CB -0.089 29.578 29.700 -0.054 0.000 0.741 172 E HN 0.392 nan 8.360 nan 0.000 0.458 173 K N 0.889 121.275 120.400 -0.024 0.000 2.031 173 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 173 K C 2.200 178.833 176.600 0.055 0.000 1.049 173 K CA 0.682 56.969 56.287 0.000 0.000 0.939 173 K CB -0.071 32.407 32.500 -0.036 0.000 0.717 173 K HN 0.081 nan 8.250 nan 0.000 0.438 174 I N 0.745 121.359 120.570 0.072 0.000 2.394 174 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 174 I C 1.914 178.174 176.117 0.238 0.000 1.136 174 I CA 0.996 62.401 61.300 0.175 0.000 1.425 174 I CB -0.009 38.093 38.000 0.170 0.000 1.079 174 I HN 0.352 nan 8.210 nan 0.000 0.425 175 C N 1.246 120.650 119.300 0.172 0.000 2.429 175 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 175 C C 3.142 178.240 174.990 0.180 0.000 1.262 175 C CA 1.508 60.648 59.018 0.202 0.000 1.733 175 C CB -1.541 26.311 27.740 0.188 0.000 2.010 175 C HN 0.686 nan 8.230 nan 0.000 0.483 176 E N 0.873 121.146 120.200 0.121 0.000 2.038 176 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 176 E C 1.614 178.268 176.600 0.090 0.000 1.000 176 E CA 1.849 58.303 56.400 0.088 0.000 0.803 176 E CB -0.858 28.874 29.700 0.053 0.000 0.750 176 E HN 0.817 nan 8.360 nan 0.000 0.448 177 E N -1.254 119.004 120.200 0.096 0.000 2.160 177 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 177 E C 1.709 178.306 176.600 -0.005 0.000 0.991 177 E CA 1.323 57.745 56.400 0.035 0.000 0.810 177 E CB -0.220 29.494 29.700 0.024 0.000 0.742 177 E HN 0.746 nan 8.360 nan 0.000 0.466 178 Y N -0.651 119.667 120.300 0.030 0.000 2.482 178 Y HA 0.190 4.740 4.550 -0.000 0.000 0.270 178 Y C 1.138 177.059 175.900 0.036 0.000 1.152 178 Y CA 0.402 58.516 58.100 0.023 0.000 1.292 178 Y CB 1.136 39.604 38.460 0.014 0.000 1.070 178 Y HN 0.041 nan 8.280 nan 0.000 0.528 179 G N 1.098 110.000 108.800 0.170 0.000 2.326 179 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.286 179 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.286 179 G C -0.786 174.213 174.900 0.164 0.000 1.096 179 G CA 0.258 45.435 45.100 0.128 0.000 1.003 179 G HN 0.163 nan 8.290 nan 0.000 0.503 180 V N -0.627 119.398 119.914 0.186 0.000 3.120 180 V HA 0.798 4.918 4.120 -0.000 0.000 0.303 180 V C 0.210 176.424 176.094 0.200 0.000 1.238 180 V CA -0.203 62.239 62.300 0.236 0.000 1.008 180 V CB 2.255 34.253 31.823 0.292 0.000 1.064 180 V HN 0.546 nan 8.190 nan 0.000 0.434 181 S N 0.679 116.488 115.700 0.182 0.000 2.759 181 S HA 0.908 5.378 4.470 -0.000 0.000 0.310 181 S C -1.161 173.516 174.600 0.128 0.000 1.123 181 S CA -0.584 57.687 58.200 0.117 0.000 0.959 181 S CB 2.113 65.339 63.200 0.043 0.000 1.172 181 S HN 0.705 nan 8.310 nan 0.000 0.539 182 V N 1.942 121.864 119.914 0.014 0.000 2.950 182 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 182 V C -1.857 174.186 176.094 -0.084 0.000 1.297 182 V CA -0.738 61.494 62.300 -0.113 0.000 0.962 182 V CB 2.246 33.893 31.823 -0.293 0.000 1.081 182 V HN 0.837 nan 8.190 nan 0.000 0.432 183 N N 5.678 124.333 118.700 -0.075 0.000 2.501 183 N HA 0.539 5.279 4.740 -0.000 0.000 0.245 183 N C -1.048 174.453 175.510 -0.016 0.000 0.974 183 N CA -0.219 52.821 53.050 -0.017 0.000 0.941 183 N CB 0.723 39.225 38.487 0.025 0.000 1.122 183 N HN 0.624 nan 8.380 nan 0.000 0.507 184 I N 2.643 123.210 120.570 -0.005 0.000 2.355 184 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 184 I C -0.502 175.683 176.117 0.114 0.000 0.999 184 I CA -0.679 60.644 61.300 0.038 0.000 1.163 184 I CB 1.068 39.059 38.000 -0.015 0.000 1.316 184 I HN 0.400 nan 8.210 nan 0.000 0.454 185 N N 3.587 122.370 118.700 0.139 0.000 2.260 185 N HA 0.581 5.321 4.740 -0.000 0.000 0.293 185 N C -0.244 175.273 175.510 0.011 0.000 1.058 185 N CA -0.730 52.378 53.050 0.097 0.000 0.824 185 N CB 1.428 39.934 38.487 0.032 0.000 1.551 185 N HN 0.597 nan 8.380 nan 0.000 0.475 186 R N 0.496 120.911 120.500 -0.141 0.000 2.489 186 R HA 0.252 4.592 4.340 -0.000 0.000 0.287 186 R C -0.091 176.025 176.300 -0.307 0.000 1.053 186 R CA -0.294 55.476 56.100 -0.550 0.000 1.036 186 R CB -0.970 29.042 30.300 -0.480 0.000 0.966 186 R HN 0.775 nan 8.270 nan 0.000 0.432 187 C N 2.811 121.919 119.300 -0.320 0.000 2.648 187 C HA 0.183 4.643 4.460 -0.000 0.000 0.419 187 C C 0.632 175.528 174.990 -0.157 0.000 1.352 187 C CA -0.408 58.491 59.018 -0.198 0.000 1.816 187 C CB -0.387 27.250 27.740 -0.170 0.000 2.598 187 C HN 0.949 nan 8.230 nan 0.000 0.598 188 N N 5.062 123.698 118.700 -0.108 0.000 2.439 188 N HA 0.260 5.000 4.740 -0.000 0.000 0.249 188 N C -1.163 174.310 175.510 -0.062 0.000 1.003 188 N CA -2.155 50.849 53.050 -0.077 0.000 0.942 188 N CB 1.357 39.813 38.487 -0.053 0.000 1.115 188 N HN 0.360 nan 8.380 nan 0.000 0.505 189 P HA -0.109 nan 4.420 nan 0.000 0.220 189 P C 1.274 178.553 177.300 -0.034 0.000 1.148 189 P CA 0.637 63.709 63.100 -0.047 0.000 0.803 189 P CB 0.530 32.205 31.700 -0.043 0.000 0.782 190 L N -0.335 120.870 121.223 -0.030 0.000 2.275 190 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 190 L C 2.298 179.156 176.870 -0.019 0.000 1.119 190 L CA 1.379 56.206 54.840 -0.022 0.000 0.790 190 L CB -1.237 40.811 42.059 -0.018 0.000 0.919 190 L HN -0.062 nan 8.230 nan 0.000 0.443 191 A N -1.367 121.439 122.820 -0.023 0.000 2.507 191 A HA 0.530 4.850 4.320 -0.000 0.000 0.270 191 A C 1.643 179.216 177.584 -0.019 0.000 1.318 191 A CA 0.451 52.477 52.037 -0.018 0.000 0.924 191 A CB -0.620 18.370 19.000 -0.016 0.000 1.061 191 A HN 0.434 nan 8.150 nan 0.000 0.516 192 G N -0.234 108.552 108.800 -0.022 0.000 2.179 192 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 192 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 192 G C -0.216 174.664 174.900 -0.033 0.000 0.977 192 G CA 0.199 45.285 45.100 -0.023 0.000 0.641 192 G HN 0.508 nan 8.290 nan 0.000 0.533 193 D N 1.842 122.215 120.400 -0.045 0.000 2.357 193 D HA 0.449 5.088 4.640 -0.000 0.000 0.242 193 D C -1.423 174.833 176.300 -0.073 0.000 1.153 193 D CA -0.828 53.133 54.000 -0.065 0.000 0.918 193 D CB 0.668 41.417 40.800 -0.085 0.000 1.181 193 D HN 0.245 nan 8.370 nan 0.000 0.435 194 P HA 0.050 nan 4.420 nan 0.000 0.272 194 P C -0.213 177.038 177.300 -0.080 0.000 1.230 194 P CA -0.247 62.797 63.100 -0.093 0.000 0.788 194 P CB 0.760 32.376 31.700 -0.140 0.000 0.949 195 E N 0.865 121.027 120.200 -0.062 0.000 2.465 195 E HA -0.064 4.286 4.350 -0.000 0.000 0.260 195 E C -0.356 176.220 176.600 -0.039 0.000 0.980 195 E CA 0.563 56.935 56.400 -0.047 0.000 0.927 195 E CB -0.401 29.280 29.700 -0.031 0.000 0.934 195 E HN 0.411 nan 8.360 nan 0.000 0.459 196 D N 1.679 122.050 120.400 -0.049 0.000 2.697 196 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 196 D C -1.159 175.137 176.300 -0.006 0.000 1.167 196 D CA 1.009 54.988 54.000 -0.036 0.000 0.656 196 D CB -0.803 39.986 40.800 -0.018 0.000 1.025 196 D HN 0.169 nan 8.370 nan 0.000 0.419 197 S N -0.594 115.092 115.700 -0.023 0.000 2.661 197 S HA 0.712 5.182 4.470 -0.000 0.000 0.285 197 S C -0.944 173.665 174.600 0.016 0.000 1.138 197 S CA -0.863 57.391 58.200 0.089 0.000 0.855 197 S CB 1.457 64.748 63.200 0.152 0.000 1.136 197 S HN 0.202 nan 8.310 nan 0.000 0.484 198 Y N 0.890 121.267 120.300 0.128 0.000 2.331 198 Y HA 0.299 4.849 4.550 -0.000 0.000 0.334 198 Y C -0.368 175.588 175.900 0.092 0.000 0.960 198 Y CA -0.792 57.377 58.100 0.114 0.000 1.130 198 Y CB 1.132 39.715 38.460 0.205 0.000 1.164 198 Y HN 0.537 nan 8.280 nan 0.000 0.458 199 D N 3.490 123.937 120.400 0.078 0.000 2.401 199 D HA 0.141 4.781 4.640 -0.000 0.000 0.254 199 D C -0.694 175.660 176.300 0.089 0.000 1.192 199 D CA 0.453 54.437 54.000 -0.026 0.000 0.885 199 D CB 1.469 42.047 40.800 -0.370 0.000 1.147 199 D HN 0.146 nan 8.370 nan 0.000 0.478 200 V N 4.151 124.147 119.914 0.137 0.000 2.325 200 V HA 0.132 4.252 4.120 -0.000 0.000 0.280 200 V C -0.438 175.690 176.094 0.056 0.000 1.016 200 V CA -0.786 61.539 62.300 0.042 0.000 0.818 200 V CB 1.501 33.329 31.823 0.008 0.000 1.019 200 V HN 0.340 nan 8.190 nan 0.000 0.434 201 D N 4.410 124.809 120.400 -0.000 0.000 2.344 201 D HA 0.466 5.106 4.640 -0.000 0.000 0.239 201 D C -0.450 175.833 176.300 -0.029 0.000 1.064 201 D CA -0.186 53.870 54.000 0.093 0.000 0.829 201 D CB 1.789 42.688 40.800 0.164 0.000 1.129 201 D HN 0.218 nan 8.370 nan 0.000 0.506 202 F N 1.983 122.085 119.950 0.252 0.000 2.412 202 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 202 F C 0.960 176.899 175.800 0.233 0.000 1.102 202 F CA -0.579 57.575 58.000 0.255 0.000 1.196 202 F CB 0.574 39.771 39.000 0.328 0.000 1.144 202 F HN 0.224 nan 8.300 nan 0.000 0.541 203 I N 0.713 121.425 120.570 0.236 0.000 3.174 203 I HA 0.677 4.847 4.170 -0.000 0.000 0.313 203 I C -2.863 172.992 176.117 -0.436 0.000 1.155 203 I CA -2.962 58.194 61.300 -0.239 0.000 0.977 203 I CB 2.060 39.972 38.000 -0.148 0.000 1.248 203 I HN 0.140 nan 8.210 nan 0.000 0.453 204 P HA 0.228 nan 4.420 nan 0.000 0.272 204 P C -0.487 176.724 177.300 -0.148 0.000 1.230 204 P CA 0.054 62.892 63.100 -0.437 0.000 0.788 204 P CB 1.129 32.540 31.700 -0.481 0.000 0.949 205 I N -0.121 120.422 120.570 -0.045 0.000 2.970 205 I HA 0.366 4.536 4.170 -0.000 0.000 0.310 205 I C 1.114 177.214 176.117 -0.029 0.000 1.010 205 I CA 0.458 61.756 61.300 -0.003 0.000 1.228 205 I CB 0.348 38.373 38.000 0.041 0.000 1.433 205 I HN 0.693 nan 8.210 nan 0.000 0.573 206 G N 2.592 111.398 108.800 0.010 0.000 2.221 206 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 206 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 206 G C 0.435 175.381 174.900 0.077 0.000 1.041 206 G CA 0.621 45.741 45.100 0.033 0.000 0.807 206 G HN 0.920 nan 8.290 nan 0.000 0.502 207 T N -2.061 112.548 114.554 0.092 0.000 3.214 207 T HA 0.562 4.912 4.350 -0.000 0.000 0.264 207 T C 1.242 176.054 174.700 0.187 0.000 1.012 207 T CA 0.662 62.895 62.100 0.222 0.000 0.901 207 T CB 0.934 69.893 68.868 0.152 0.000 1.070 207 T HN 1.306 nan 8.240 nan 0.000 0.561 208 G N 1.092 109.971 108.800 0.132 0.000 2.527 208 G HA2 0.286 4.246 3.960 -0.000 0.000 0.248 208 G HA3 0.286 4.246 3.960 -0.000 0.000 0.248 208 G C 0.697 175.639 174.900 0.070 0.000 1.231 208 G CA -0.771 44.380 45.100 0.085 0.000 0.838 208 G HN 0.336 nan 8.290 nan 0.000 0.570 209 K N 0.674 121.098 120.400 0.040 0.000 2.107 209 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 209 K C 2.453 179.024 176.600 -0.047 0.000 1.049 209 K CA 1.946 58.236 56.287 0.005 0.000 0.927 209 K CB -0.037 32.468 32.500 0.009 0.000 0.714 209 K HN 0.731 nan 8.250 nan 0.000 0.452 210 N N 0.765 119.448 118.700 -0.028 0.000 2.223 210 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 210 N C 1.441 176.942 175.510 -0.015 0.000 1.016 210 N CA 1.463 54.485 53.050 -0.047 0.000 0.863 210 N CB -0.091 38.385 38.487 -0.019 0.000 0.983 210 N HN 0.204 nan 8.380 nan 0.000 0.429 211 E N 0.529 120.761 120.200 0.053 0.000 2.158 211 E HA 0.143 4.493 4.350 -0.000 0.000 0.191 211 E C 2.043 178.719 176.600 0.127 0.000 0.982 211 E CA 0.408 56.896 56.400 0.146 0.000 0.823 211 E CB -0.059 29.793 29.700 0.253 0.000 0.766 211 E HN 0.403 nan 8.360 nan 0.000 0.468 212 I N -0.484 120.068 120.570 -0.029 0.000 2.252 212 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 212 I C 2.006 178.082 176.117 -0.068 0.000 1.102 212 I CA 0.556 61.734 61.300 -0.204 0.000 1.385 212 I CB -0.128 37.752 38.000 -0.199 0.000 1.064 212 I HN 0.015 nan 8.210 nan 0.000 0.414 213 V N 0.536 120.316 119.914 -0.223 0.000 2.233 213 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 213 V C 2.526 178.598 176.094 -0.037 0.000 1.050 213 V CA 2.670 64.702 62.300 -0.446 0.000 1.010 213 V CB -1.056 30.385 31.823 -0.635 0.000 0.637 213 V HN 0.472 nan 8.190 nan 0.000 0.444 214 T N -0.276 114.287 114.554 0.014 0.000 2.665 214 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 214 T C 0.782 175.570 174.700 0.146 0.000 1.035 214 T CA 1.547 63.701 62.100 0.089 0.000 1.151 214 T CB -0.423 68.507 68.868 0.104 0.000 0.862 214 T HN 0.341 nan 8.240 nan 0.000 0.438 218 E N 1.748 121.932 120.200 -0.026 0.000 2.106 218 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 218 E C 1.890 178.377 176.600 -0.189 0.000 0.984 218 E CA 1.653 57.998 56.400 -0.092 0.000 0.806 218 E CB 0.288 29.925 29.700 -0.104 0.000 0.750 218 E HN 0.279 nan 8.360 nan 0.000 0.458 219 K N -0.410 119.786 120.400 -0.340 0.000 2.063 219 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 219 K C 1.246 177.567 176.600 -0.464 0.000 1.048 219 K CA 1.502 57.498 56.287 -0.485 0.000 0.928 219 K CB -0.124 31.977 32.500 -0.664 0.000 0.713 219 K HN 0.199 nan 8.250 nan 0.000 0.442 220 Y N 0.447 120.659 120.300 -0.148 0.000 2.457 220 Y HA 0.114 4.664 4.550 -0.000 0.000 0.263 220 Y C 0.319 176.190 175.900 -0.047 0.000 1.164 220 Y CA 0.080 58.114 58.100 -0.111 0.000 1.274 220 Y CB 0.107 38.505 38.460 -0.104 0.000 1.097 220 Y HN 0.238 nan 8.280 nan 0.000 0.523 221 N N 0.860 119.592 118.700 0.054 0.000 2.727 221 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 221 N C -1.280 174.269 175.510 0.066 0.000 1.048 221 N CA 0.447 53.524 53.050 0.045 0.000 0.714 221 N CB -1.333 37.176 38.487 0.038 0.000 0.959 221 N HN 0.358 nan 8.380 nan 0.000 0.544 222 L N 0.265 121.539 121.223 0.084 0.000 2.325 222 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 222 L C 0.612 177.522 176.870 0.066 0.000 1.023 222 L CA -0.995 53.885 54.840 0.067 0.000 0.811 222 L CB 1.123 43.226 42.059 0.073 0.000 1.249 222 L HN 0.088 nan 8.230 nan 0.000 0.431 223 N N 0.561 119.290 118.700 0.049 0.000 2.503 223 N HA 0.101 4.841 4.740 -0.000 0.000 0.267 223 N C 1.026 176.583 175.510 0.078 0.000 1.214 223 N CA -0.108 52.975 53.050 0.054 0.000 0.959 223 N CB 1.169 39.680 38.487 0.040 0.000 1.142 223 N HN 0.528 nan 8.380 nan 0.000 0.455 224 T N 1.207 115.807 114.554 0.077 0.000 2.680 224 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 224 T C 1.004 175.766 174.700 0.104 0.000 1.033 224 T CA 1.650 63.803 62.100 0.089 0.000 1.152 224 T CB -0.182 68.723 68.868 0.062 0.000 0.859 224 T HN 0.519 nan 8.240 nan 0.000 0.452 225 E N 0.271 120.524 120.200 0.089 0.000 2.396 225 E HA -0.046 4.304 4.350 -0.000 0.000 0.200 225 E C 2.118 178.808 176.600 0.150 0.000 1.023 225 E CA 0.627 57.090 56.400 0.104 0.000 0.857 225 E CB 0.018 29.767 29.700 0.082 0.000 0.775 225 E HN 0.252 nan 8.360 nan 0.000 0.525 226 R N -0.204 120.383 120.500 0.145 0.000 2.334 226 R HA 0.318 4.658 4.340 -0.000 0.000 0.216 226 R C 0.114 176.572 176.300 0.263 0.000 0.905 226 R CA 0.211 56.424 56.100 0.189 0.000 1.064 226 R CB 0.417 30.737 30.300 0.032 0.000 1.046 226 R HN 0.009 nan 8.270 nan 0.000 0.508 227 A N 1.707 124.671 122.820 0.239 0.000 2.328 227 A HA 0.581 4.901 4.320 -0.000 0.000 0.284 227 A C -0.039 177.697 177.584 0.253 0.000 1.160 227 A CA -0.331 51.890 52.037 0.307 0.000 0.818 227 A CB 0.351 19.573 19.000 0.369 0.000 1.087 227 A HN 0.117 nan 8.150 nan 0.000 0.504 228 I N 1.461 122.174 120.570 0.238 0.000 2.530 228 I HA 0.666 4.836 4.170 -0.000 0.000 0.297 228 I C 0.344 176.527 176.117 0.110 0.000 1.011 228 I CA -0.305 61.057 61.300 0.104 0.000 1.107 228 I CB 2.206 40.225 38.000 0.031 0.000 1.285 228 I HN 0.722 nan 8.210 nan 0.000 0.436 229 A N 5.195 127.951 122.820 -0.108 0.000 2.539 229 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 229 A C -1.611 175.741 177.584 -0.387 0.000 1.073 229 A CA -0.381 51.630 52.037 -0.044 0.000 0.700 229 A CB 1.258 20.319 19.000 0.101 0.000 1.296 229 A HN 0.486 nan 8.150 nan 0.000 0.405 230 F N 0.267 120.335 119.950 0.195 0.000 2.561 230 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 230 F C 0.662 176.531 175.800 0.116 0.000 1.126 230 F CA -0.012 58.078 58.000 0.150 0.000 0.918 230 F CB 2.837 41.910 39.000 0.122 0.000 1.199 230 F HN 0.936 nan 8.300 nan 0.000 0.444 231 G N 0.992 109.935 108.800 0.238 0.000 2.708 231 G HA2 0.461 4.421 3.960 -0.000 0.000 0.289 231 G HA3 0.461 4.421 3.960 -0.000 0.000 0.289 231 G C -1.044 173.911 174.900 0.092 0.000 1.416 231 G CA -0.588 44.594 45.100 0.137 0.000 0.829 231 G HN 0.577 nan 8.290 nan 0.000 0.480 232 D N -2.285 118.145 120.400 0.049 0.000 2.510 232 D HA 0.135 4.774 4.640 -0.000 0.000 0.234 232 D C 0.741 177.041 176.300 -0.001 0.000 1.178 232 D CA 0.775 54.780 54.000 0.009 0.000 0.816 232 D CB 0.672 41.460 40.800 -0.021 0.000 1.143 232 D HN 0.596 nan 8.370 nan 0.000 0.526 233 S N -1.503 114.203 115.700 0.010 0.000 2.794 233 S HA 0.563 5.033 4.470 -0.000 0.000 0.299 233 S C 1.285 175.889 174.600 0.006 0.000 1.179 233 S CA -0.193 58.011 58.200 0.007 0.000 0.838 233 S CB 1.014 64.220 63.200 0.010 0.000 1.206 233 S HN -0.052 nan 8.310 nan 0.000 0.523 234 G N 0.997 109.802 108.800 0.008 0.000 2.443 234 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 234 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 234 G C 1.163 176.066 174.900 0.005 0.000 1.131 234 G CA 0.649 45.752 45.100 0.005 0.000 0.775 234 G HN 0.689 nan 8.290 nan 0.000 0.547 235 N N 1.157 119.867 118.700 0.015 0.000 2.364 235 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 235 N C 0.966 176.484 175.510 0.014 0.000 1.022 235 N CA 0.913 53.975 53.050 0.021 0.000 0.883 235 N CB -0.086 38.423 38.487 0.037 0.000 0.965 235 N HN 0.225 nan 8.380 nan 0.000 0.438 236 D N -0.740 119.663 120.400 0.005 0.000 2.339 236 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 236 D C 1.740 178.002 176.300 -0.064 0.000 1.050 236 D CA 0.109 54.105 54.000 -0.006 0.000 0.856 236 D CB 0.576 41.386 40.800 0.017 0.000 0.922 236 D HN 0.085 nan 8.370 nan 0.000 0.518 237 V N 0.582 120.450 119.914 -0.077 0.000 2.407 237 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 237 V C 1.640 177.655 176.094 -0.132 0.000 1.041 237 V CA 0.714 62.926 62.300 -0.146 0.000 1.040 237 V CB -0.128 31.640 31.823 -0.092 0.000 0.671 237 V HN 0.109 nan 8.190 nan 0.000 0.455 241 Q N 0.367 120.090 119.800 -0.129 0.000 2.392 241 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 241 Q C 1.229 177.217 176.000 -0.020 0.000 0.917 241 Q CA 1.263 57.045 55.803 -0.034 0.000 0.939 241 Q CB 0.493 29.220 28.738 -0.020 0.000 1.063 241 Q HN 0.419 nan 8.270 nan 0.000 0.516 242 T N -0.662 113.865 114.554 -0.045 0.000 3.042 242 T HA 0.083 4.433 4.350 -0.000 0.000 0.245 242 T C 0.758 175.446 174.700 -0.021 0.000 1.029 242 T CA 0.422 62.500 62.100 -0.037 0.000 1.120 242 T CB 0.111 68.936 68.868 -0.071 0.000 0.917 242 T HN 0.208 nan 8.240 nan 0.000 0.467 243 V N 0.555 120.454 119.914 -0.025 0.000 3.185 243 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 243 V C 1.708 177.830 176.094 0.047 0.000 1.090 243 V CA -0.059 62.263 62.300 0.037 0.000 1.107 243 V CB 0.357 32.225 31.823 0.075 0.000 1.061 243 V HN 0.303 nan 8.190 nan 0.000 0.480 244 G N 1.253 110.100 108.800 0.079 0.000 2.448 244 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.218 244 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.218 244 G C 0.507 175.445 174.900 0.064 0.000 1.135 244 G CA 0.499 45.641 45.100 0.071 0.000 0.784 244 G HN 0.806 nan 8.290 nan 0.000 0.543 245 N N -0.136 118.614 118.700 0.084 0.000 2.762 245 N HA 0.462 5.202 4.740 -0.000 0.000 0.252 245 N C -0.342 175.216 175.510 0.080 0.000 1.269 245 N CA -0.265 52.851 53.050 0.110 0.000 0.799 245 N CB 1.555 40.187 38.487 0.241 0.000 1.173 245 N HN 0.161 nan 8.380 nan 0.000 0.516 246 G N 1.129 109.907 108.800 -0.036 0.000 2.347 246 G HA2 0.405 4.365 3.960 -0.000 0.000 0.314 246 G HA3 0.405 4.365 3.960 -0.000 0.000 0.314 246 G C -1.145 173.722 174.900 -0.054 0.000 1.126 246 G CA -0.077 44.991 45.100 -0.054 0.000 0.929 246 G HN 0.322 nan 8.290 nan 0.000 0.441 247 Y N 1.601 121.834 120.300 -0.113 0.000 2.376 247 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 247 Y C 0.455 176.418 175.900 0.104 0.000 0.965 247 Y CA -0.829 57.295 58.100 0.039 0.000 1.078 247 Y CB 2.274 40.741 38.460 0.013 0.000 1.193 247 Y HN 0.269 nan 8.280 nan 0.000 0.452 248 L N 4.402 125.795 121.223 0.284 0.000 2.375 248 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 248 L C -0.236 176.752 176.870 0.197 0.000 1.107 248 L CA -0.531 54.427 54.840 0.196 0.000 0.806 248 L CB 0.734 42.880 42.059 0.144 0.000 1.146 248 L HN 0.486 nan 8.230 nan 0.000 0.447 249 L N 2.276 123.566 121.223 0.113 0.000 2.466 249 L HA 0.161 4.501 4.340 -0.000 0.000 0.257 249 L C 1.434 178.270 176.870 -0.057 0.000 1.189 249 L CA -0.230 54.616 54.840 0.011 0.000 0.813 249 L CB 0.427 42.429 42.059 -0.095 0.000 1.118 249 L HN 0.651 nan 8.230 nan 0.000 0.471 250 K N 1.404 121.741 120.400 -0.105 0.000 2.209 250 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 250 K C 1.371 177.880 176.600 -0.153 0.000 1.048 250 K CA 1.817 58.042 56.287 -0.103 0.000 0.940 250 K CB -0.042 32.396 32.500 -0.103 0.000 0.729 250 K HN 0.777 nan 8.250 nan 0.000 0.451 251 N N -0.023 118.512 118.700 -0.275 0.000 2.515 251 N HA -0.002 4.738 4.740 -0.000 0.000 0.191 251 N C 0.037 175.438 175.510 -0.182 0.000 1.182 251 N CA 0.232 53.102 53.050 -0.300 0.000 0.879 251 N CB 0.116 38.233 38.487 -0.617 0.000 0.984 251 N HN 0.103 nan 8.380 nan 0.000 0.453 252 A N 0.838 123.587 122.820 -0.118 0.000 2.520 252 A HA 0.223 4.543 4.320 -0.000 0.000 0.235 252 A C 1.010 178.568 177.584 -0.045 0.000 1.065 252 A CA 0.069 52.069 52.037 -0.060 0.000 0.764 252 A CB -0.229 18.761 19.000 -0.016 0.000 1.002 252 A HN 0.537 nan 8.150 nan 0.000 0.502 253 T N -0.211 114.326 114.554 -0.029 0.000 2.802 253 T HA 0.161 4.511 4.350 -0.000 0.000 0.305 253 T C 0.885 175.579 174.700 -0.010 0.000 1.053 253 T CA 0.590 62.678 62.100 -0.019 0.000 1.058 253 T CB 0.601 69.463 68.868 -0.010 0.000 0.988 253 T HN 0.627 nan 8.240 nan 0.000 0.539 254 Q N 0.112 119.907 119.800 -0.008 0.000 2.167 254 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 254 Q C 2.223 178.225 176.000 0.002 0.000 0.970 254 Q CA 2.000 57.800 55.803 -0.004 0.000 0.855 254 Q CB -0.370 28.366 28.738 -0.004 0.000 0.911 254 Q HN 0.960 nan 8.270 nan 0.000 0.438 255 E N -0.703 119.500 120.200 0.004 0.000 2.038 255 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 255 E C 1.758 178.365 176.600 0.013 0.000 1.000 255 E CA 1.369 57.774 56.400 0.008 0.000 0.803 255 E CB -0.309 29.396 29.700 0.008 0.000 0.750 255 E HN 0.377 nan 8.360 nan 0.000 0.448 256 A N 1.025 123.852 122.820 0.012 0.000 1.865 256 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 256 A C 2.135 179.743 177.584 0.040 0.000 1.191 256 A CA 2.142 54.191 52.037 0.021 0.000 0.623 256 A CB -0.585 18.424 19.000 0.014 0.000 0.826 256 A HN 0.234 nan 8.150 nan 0.000 0.444 257 K N -0.333 120.083 120.400 0.027 0.000 2.097 257 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 257 K C 1.905 178.519 176.600 0.023 0.000 1.049 257 K CA 1.288 57.591 56.287 0.027 0.000 0.933 257 K CB -0.204 32.300 32.500 0.007 0.000 0.717 257 K HN 0.432 nan 8.250 nan 0.000 0.442 258 N N 0.527 119.237 118.700 0.017 0.000 2.149 258 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 258 N C 1.406 176.929 175.510 0.021 0.000 1.019 258 N CA 1.031 54.088 53.050 0.012 0.000 0.857 258 N CB 0.003 38.495 38.487 0.009 0.000 0.997 258 N HN 0.073 nan 8.380 nan 0.000 0.426 259 L N -0.485 120.762 121.223 0.039 0.000 2.341 259 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 259 L C 0.246 177.183 176.870 0.111 0.000 1.115 259 L CA 0.983 55.856 54.840 0.056 0.000 0.820 259 L CB -1.026 41.061 42.059 0.046 0.000 0.944 259 L HN 0.176 nan 8.230 nan 0.000 0.452 260 H N -1.099 117.954 119.070 -0.027 0.000 2.782 260 H HA 0.344 4.900 4.556 -0.000 0.000 0.347 260 H C 0.882 176.182 175.328 -0.046 0.000 1.038 260 H CA -0.389 55.634 56.048 -0.041 0.000 1.255 260 H CB 1.045 30.781 29.762 -0.043 0.000 1.623 260 H HN -0.197 nan 8.280 nan 0.000 0.525 261 N N 3.248 121.707 118.700 -0.403 0.000 2.207 261 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 261 N C 0.211 175.549 175.510 -0.288 0.000 1.020 261 N CA 0.466 53.348 53.050 -0.280 0.000 0.858 261 N CB 0.207 38.545 38.487 -0.248 0.000 0.991 261 N HN 0.505 nan 8.380 nan 0.000 0.427 262 L N 1.978 122.887 121.223 -0.524 0.000 2.565 262 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 262 L C -0.135 176.692 176.870 -0.071 0.000 1.137 262 L CA 0.260 54.884 54.840 -0.359 0.000 0.915 262 L CB 0.104 41.789 42.059 -0.622 0.000 1.232 262 L HN 0.123 nan 8.230 nan 0.000 0.473 263 I N 3.080 123.674 120.570 0.040 0.000 2.533 263 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 263 I C 0.488 176.721 176.117 0.193 0.000 1.056 263 I CA -0.456 60.926 61.300 0.136 0.000 1.057 263 I CB 2.340 40.376 38.000 0.061 0.000 1.240 263 I HN 0.547 nan 8.210 nan 0.000 0.423 264 T N 1.464 116.153 114.554 0.226 0.000 2.903 264 T HA 0.099 4.449 4.350 -0.000 0.000 0.314 264 T C 0.485 175.212 174.700 0.047 0.000 1.078 264 T CA -0.344 61.838 62.100 0.136 0.000 1.114 264 T CB 0.800 69.714 68.868 0.076 0.000 0.987 264 T HN 0.508 nan 8.240 nan 0.000 0.548 265 D N 0.693 121.103 120.400 0.017 0.000 2.323 265 D HA 0.137 4.777 4.640 -0.000 0.000 0.209 265 D C 0.538 176.815 176.300 -0.039 0.000 0.973 265 D CA 0.571 54.566 54.000 -0.009 0.000 0.874 265 D CB 0.142 40.938 40.800 -0.006 0.000 0.930 265 D HN 0.477 nan 8.370 nan 0.000 0.521 266 S N -0.210 115.455 115.700 -0.059 0.000 2.607 266 S HA 0.328 4.798 4.470 -0.000 0.000 0.303 266 S C -0.069 174.452 174.600 -0.131 0.000 1.086 266 S CA -0.831 57.317 58.200 -0.087 0.000 0.995 266 S CB 2.270 65.416 63.200 -0.090 0.000 1.084 266 S HN -0.041 nan 8.310 nan 0.000 0.507 267 E N 0.563 120.663 120.200 -0.166 0.000 2.349 267 E HA 0.400 4.750 4.350 -0.000 0.000 0.265 267 E C -0.652 175.815 176.600 -0.222 0.000 1.064 267 E CA -0.277 55.927 56.400 -0.327 0.000 0.886 267 E CB 0.362 29.820 29.700 -0.404 0.000 1.036 267 E HN 0.559 nan 8.360 nan 0.000 0.413 268 Y N -0.063 120.145 120.300 -0.154 0.000 2.903 268 Y HA -0.436 4.114 4.550 -0.000 0.000 0.466 268 Y C 2.024 177.760 175.900 -0.273 0.000 1.201 268 Y CA 0.772 58.747 58.100 -0.209 0.000 2.493 268 Y CB -1.824 36.506 38.460 -0.217 0.000 1.237 268 Y HN 0.623 nan 8.280 nan 0.000 0.633 269 S N -0.230 115.399 115.700 -0.119 0.000 2.381 269 S HA -0.341 4.129 4.470 -0.000 0.000 0.230 269 S C 1.750 176.193 174.600 -0.261 0.000 1.052 269 S CA 2.125 60.157 58.200 -0.281 0.000 1.068 269 S CB -0.423 62.595 63.200 -0.303 0.000 0.918 269 S HN 0.509 nan 8.310 nan 0.000 0.448 270 K N 1.255 121.547 120.400 -0.180 0.000 2.057 270 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 270 K C 2.114 178.586 176.600 -0.213 0.000 1.049 270 K CA 1.420 57.603 56.287 -0.174 0.000 0.931 270 K CB -1.017 31.416 32.500 -0.112 0.000 0.714 270 K HN 0.346 nan 8.250 nan 0.000 0.440 271 G N 0.320 108.993 108.800 -0.210 0.000 2.408 271 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 271 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 271 G C 1.543 176.223 174.900 -0.366 0.000 1.150 271 G CA 1.002 45.971 45.100 -0.218 0.000 0.776 271 G HN 0.293 nan 8.290 nan 0.000 0.542 272 I N 0.799 121.036 120.570 -0.555 0.000 2.133 272 I HA -0.147 4.023 4.170 -0.000 0.000 0.238 272 I C 3.020 178.733 176.117 -0.675 0.000 1.074 272 I CA 1.529 62.226 61.300 -1.004 0.000 1.342 272 I CB -0.796 36.643 38.000 -0.934 0.000 1.053 272 I HN 0.061 nan 8.210 nan 0.000 0.404 273 T N 1.014 115.259 114.554 -0.516 0.000 2.653 273 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 273 T C 1.723 176.098 174.700 -0.541 0.000 1.035 273 T CA 1.893 63.659 62.100 -0.555 0.000 1.154 273 T CB -0.441 68.173 68.868 -0.424 0.000 0.862 273 T HN 0.273 nan 8.240 nan 0.000 0.441 274 N N 0.576 119.045 118.700 -0.385 0.000 2.188 274 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 274 N C 2.087 177.417 175.510 -0.299 0.000 1.018 274 N CA 1.244 54.110 53.050 -0.307 0.000 0.858 274 N CB -0.768 37.600 38.487 -0.199 0.000 0.989 274 N HN 0.410 nan 8.380 nan 0.000 0.426 275 T N 1.627 116.007 114.554 -0.289 0.000 2.821 275 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 275 T C 2.070 176.633 174.700 -0.228 0.000 1.046 275 T CA 0.540 62.483 62.100 -0.262 0.000 1.139 275 T CB -0.149 68.583 68.868 -0.225 0.000 0.871 275 T HN 0.146 nan 8.240 nan 0.000 0.454 276 L N 0.511 121.579 121.223 -0.259 0.000 2.046 276 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 276 L C 2.701 179.387 176.870 -0.307 0.000 1.077 276 L CA 1.321 56.014 54.840 -0.245 0.000 0.747 276 L CB -0.502 41.380 42.059 -0.295 0.000 0.896 276 L HN 0.233 nan 8.230 nan 0.000 0.432 277 K N 0.567 120.669 120.400 -0.497 0.000 2.063 277 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 277 K C 2.537 178.844 176.600 -0.488 0.000 1.048 277 K CA 1.988 57.880 56.287 -0.659 0.000 0.928 277 K CB -0.250 31.734 32.500 -0.859 0.000 0.713 277 K HN 0.315 nan 8.250 nan 0.000 0.442 278 K N 1.353 121.577 120.400 -0.292 0.000 2.062 278 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 278 K C 2.052 178.596 176.600 -0.093 0.000 1.051 278 K CA 1.201 57.406 56.287 -0.137 0.000 0.941 278 K CB -0.774 31.671 32.500 -0.092 0.000 0.719 278 K HN 0.084 nan 8.250 nan 0.000 0.440 279 L N -0.780 120.363 121.223 -0.134 0.000 2.162 279 L HA 0.174 4.514 4.340 -0.000 0.000 0.205 279 L C 2.532 179.286 176.870 -0.193 0.000 1.086 279 L CA 0.855 55.623 54.840 -0.121 0.000 0.778 279 L CB -0.012 41.963 42.059 -0.139 0.000 0.928 279 L HN 0.244 nan 8.230 nan 0.000 0.446 280 I N -1.595 118.828 120.570 -0.245 0.000 3.039 280 I HA 0.289 4.459 4.170 -0.000 0.000 0.270 280 I C 1.068 177.158 176.117 -0.045 0.000 1.150 280 I CA 0.548 61.689 61.300 -0.264 0.000 1.448 280 I CB 0.375 38.205 38.000 -0.282 0.000 1.197 280 I HN 0.311 nan 8.210 nan 0.000 0.450 281 G N 0.402 109.164 108.800 -0.063 0.000 2.331 281 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.402 281 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.402 281 G C -0.973 173.882 174.900 -0.075 0.000 1.275 281 G CA -0.932 44.166 45.100 -0.003 0.000 1.003 281 G HN -0.029 nan 8.290 nan 0.000 0.500 282 F N 0.000 120.020 119.950 0.116 0.000 2.286 282 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 282 F CA 0.000 58.085 58.000 0.141 0.000 1.383 282 F CB 0.000 39.049 39.000 0.081 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574