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 2fbl_1_B DATA FIRST_RESID 2 DATA SEQUENCE TEIERKFLVA TFPDGELHAV PLRQGYLTTP TDSIELRLRQ QGTEYFMTLK DATA SEQUENCE SEGGXXRQEY EIQIDVTQFE MLWPATEGRR VEKTRYSGKL PDGQLFELDV DATA SEQUENCE FAGHLSPLML VEVEFLSEDA AQAFIPPPWF GEEVTEDKRY KNKALALSIP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.110 62.100 0.016 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 E N 2.899 123.113 120.200 0.023 0.000 2.404 3 E HA 0.320 4.647 4.350 -0.038 0.000 0.261 3 E C -0.604 176.027 176.600 0.051 0.000 1.074 3 E CA -0.475 55.944 56.400 0.031 0.000 0.917 3 E CB 1.068 30.779 29.700 0.018 0.000 0.965 3 E HN 0.411 nan 8.360 nan 0.000 0.433 4 I N 1.664 122.281 120.570 0.079 0.000 2.378 4 I HA 0.231 4.378 4.170 -0.038 0.000 0.291 4 I C -0.590 175.653 176.117 0.210 0.000 0.992 4 I CA -0.720 60.659 61.300 0.132 0.000 1.154 4 I CB 0.847 38.931 38.000 0.140 0.000 1.315 4 I HN 0.740 nan 8.210 nan 0.000 0.448 5 E N 6.955 127.283 120.200 0.214 0.000 2.392 5 E HA 0.638 4.966 4.350 -0.038 0.000 0.279 5 E C -1.469 175.258 176.600 0.212 0.000 0.964 5 E CA -1.122 55.386 56.400 0.180 0.000 0.777 5 E CB 1.900 31.632 29.700 0.053 0.000 1.249 5 E HN 0.479 nan 8.360 nan 0.000 0.449 6 R N 0.919 121.572 120.500 0.255 0.000 2.744 6 R HA 0.517 4.834 4.340 -0.038 0.000 0.279 6 R C -0.950 175.374 176.300 0.039 0.000 0.977 6 R CA -1.028 55.151 56.100 0.133 0.000 0.906 6 R CB 2.647 33.134 30.300 0.311 0.000 1.197 6 R HN 0.501 nan 8.270 nan 0.000 0.463 7 K N 2.505 122.755 120.400 -0.251 0.000 2.371 7 K HA 0.504 4.802 4.320 -0.038 0.000 0.251 7 K C -1.534 174.748 176.600 -0.531 0.000 0.934 7 K CA -0.463 55.709 56.287 -0.192 0.000 0.798 7 K CB 1.151 33.588 32.500 -0.105 0.000 1.204 7 K HN 0.361 nan 8.250 nan 0.000 0.427 8 F N 2.686 122.543 119.950 -0.154 0.000 2.588 8 F HA 0.399 4.902 4.527 -0.039 0.000 0.314 8 F C 0.131 175.790 175.800 -0.235 0.000 1.069 8 F CA -1.154 56.735 58.000 -0.184 0.000 0.931 8 F CB 1.216 40.104 39.000 -0.186 0.000 1.260 8 F HN 0.227 nan 8.300 nan 0.000 0.465 9 L N 1.516 122.714 121.223 -0.041 0.000 2.472 9 L HA 0.222 4.540 4.340 -0.038 0.000 0.273 9 L C -0.379 176.492 176.870 0.001 0.000 1.254 9 L CA -0.356 54.462 54.840 -0.036 0.000 0.823 9 L CB 0.043 42.078 42.059 -0.040 0.000 1.096 9 L HN 0.286 nan 8.230 nan 0.000 0.521 10 V N 0.763 120.706 119.914 0.048 0.000 2.409 10 V HA 0.316 4.413 4.120 -0.038 0.000 0.291 10 V C 0.690 176.871 176.094 0.145 0.000 1.020 10 V CA -0.010 62.345 62.300 0.092 0.000 0.848 10 V CB 1.262 33.182 31.823 0.160 0.000 0.990 10 V HN 0.954 nan 8.190 nan 0.000 0.430 11 A N 4.047 126.969 122.820 0.170 0.000 1.903 11 A HA 0.222 4.519 4.320 -0.038 0.000 0.213 11 A C 1.007 178.698 177.584 0.178 0.000 1.185 11 A CA 0.921 53.051 52.037 0.154 0.000 0.628 11 A CB 0.169 19.249 19.000 0.134 0.000 0.830 11 A HN 0.669 nan 8.150 nan 0.000 0.446 12 T N -0.921 113.781 114.554 0.247 0.000 2.928 12 T HA 0.435 4.763 4.350 -0.038 0.000 0.296 12 T C -0.940 173.852 174.700 0.153 0.000 1.000 12 T CA -0.467 61.750 62.100 0.195 0.000 0.989 12 T CB 1.136 70.104 68.868 0.168 0.000 1.005 12 T HN 0.228 nan 8.240 nan 0.000 0.442 13 F N 6.583 126.508 119.950 -0.043 0.000 2.578 13 F HA 0.303 4.804 4.527 -0.043 0.000 0.376 13 F C -1.533 174.032 175.800 -0.393 0.000 1.085 13 F CA -1.098 56.791 58.000 -0.185 0.000 1.260 13 F CB 0.633 39.538 39.000 -0.157 0.000 1.095 13 F HN 0.297 nan 8.300 nan 0.000 0.573 14 P HA 0.144 nan 4.420 nan 0.000 0.276 14 P C -1.313 175.647 177.300 -0.566 0.000 1.244 14 P CA -0.439 61.948 63.100 -1.188 0.000 0.801 14 P CB 1.110 31.694 31.700 -1.859 0.000 1.006 15 D N -0.814 119.362 120.400 -0.373 0.000 2.511 15 D HA 0.540 5.158 4.640 -0.038 0.000 0.276 15 D C 0.588 176.800 176.300 -0.145 0.000 1.220 15 D CA -0.279 53.620 54.000 -0.169 0.000 1.077 15 D CB 0.014 40.758 40.800 -0.093 0.000 1.126 15 D HN 0.712 nan 8.370 nan 0.000 0.583 16 G N -1.105 107.659 108.800 -0.060 0.000 2.631 16 G HA2 -0.098 3.839 3.960 -0.038 0.000 0.504 16 G HA3 -0.098 3.839 3.960 -0.038 0.000 0.504 16 G C -0.872 174.026 174.900 -0.003 0.000 1.306 16 G CA -0.324 44.763 45.100 -0.022 0.000 0.897 16 G HN 0.771 nan 8.290 nan 0.000 0.520 17 E N -0.065 120.143 120.200 0.013 0.000 2.129 17 E HA 0.459 4.786 4.350 -0.038 0.000 0.283 17 E C -0.036 176.577 176.600 0.022 0.000 1.080 17 E CA -0.193 56.219 56.400 0.020 0.000 0.867 17 E CB 0.092 29.800 29.700 0.013 0.000 1.056 17 E HN 0.434 nan 8.360 nan 0.000 0.404 18 L N 4.283 125.543 121.223 0.063 0.000 2.346 18 L HA 0.361 4.678 4.340 -0.038 0.000 0.276 18 L C -0.009 176.987 176.870 0.210 0.000 1.006 18 L CA -0.885 54.029 54.840 0.123 0.000 0.817 18 L CB 1.856 44.003 42.059 0.147 0.000 1.272 18 L HN 0.525 nan 8.230 nan 0.000 0.421 19 H N 2.681 121.807 119.070 0.093 0.000 2.504 19 H HA 0.625 5.148 4.556 -0.056 0.000 0.322 19 H C -1.147 174.213 175.328 0.054 0.000 1.055 19 H CA -0.665 55.419 56.048 0.061 0.000 1.231 19 H CB 1.854 31.609 29.762 -0.013 0.000 1.417 19 H HN 0.759 nan 8.280 nan 0.000 0.472 20 A N 5.151 127.680 122.820 -0.486 0.000 2.292 20 A HA 0.521 4.819 4.320 -0.038 0.000 0.319 20 A C -0.853 176.349 177.584 -0.636 0.000 1.206 20 A CA -0.586 51.112 52.037 -0.565 0.000 0.835 20 A CB 1.008 19.784 19.000 -0.373 0.000 1.164 20 A HN 0.457 nan 8.150 nan 0.000 0.505 21 V N 5.452 125.053 119.914 -0.521 0.000 2.482 21 V HA 0.421 4.518 4.120 -0.038 0.000 0.295 21 V C -2.359 173.553 176.094 -0.302 0.000 1.026 21 V CA -1.339 60.747 62.300 -0.357 0.000 0.856 21 V CB 2.193 33.864 31.823 -0.254 0.000 1.001 21 V HN 0.890 nan 8.190 nan 0.000 0.424 22 P HA 0.436 nan 4.420 nan 0.000 0.279 22 P C -1.256 175.937 177.300 -0.178 0.000 1.239 22 P CA -0.203 62.775 63.100 -0.203 0.000 0.789 22 P CB 1.581 33.183 31.700 -0.163 0.000 0.933 23 L N 3.582 124.717 121.223 -0.148 0.000 2.401 23 L HA 0.590 4.907 4.340 -0.038 0.000 0.266 23 L C 0.443 177.284 176.870 -0.049 0.000 0.991 23 L CA -0.737 54.037 54.840 -0.110 0.000 0.818 23 L CB 2.633 44.636 42.059 -0.095 0.000 1.321 23 L HN 0.325 nan 8.230 nan 0.000 0.413 24 R N 2.720 123.208 120.500 -0.020 0.000 2.538 24 R HA 0.486 4.803 4.340 -0.038 0.000 0.292 24 R C -1.486 174.974 176.300 0.267 0.000 1.008 24 R CA -0.725 55.427 56.100 0.085 0.000 0.896 24 R CB 2.482 32.658 30.300 -0.207 0.000 1.187 24 R HN 0.618 nan 8.270 nan 0.000 0.440 25 Q N 1.388 121.462 119.800 0.457 0.000 2.377 25 Q HA 0.772 5.089 4.340 -0.038 0.000 0.279 25 Q C -1.145 175.071 176.000 0.361 0.000 1.049 25 Q CA -1.307 54.735 55.803 0.398 0.000 0.825 25 Q CB 3.105 31.946 28.738 0.173 0.000 1.401 25 Q HN 0.688 nan 8.270 nan 0.000 0.404 26 G N 1.042 109.927 108.800 0.141 0.000 2.732 26 G HA2 0.499 4.436 3.960 -0.038 0.000 0.296 26 G HA3 0.499 4.436 3.960 -0.038 0.000 0.296 26 G C -2.115 172.635 174.900 -0.249 0.000 1.448 26 G CA -0.555 44.501 45.100 -0.073 0.000 0.911 26 G HN 0.401 nan 8.290 nan 0.000 0.528 27 Y N 1.146 121.446 120.300 -0.000 0.000 2.328 27 Y HA 0.386 4.916 4.550 -0.034 0.000 0.337 27 Y C 1.508 177.386 175.900 -0.037 0.000 1.008 27 Y CA -0.628 57.475 58.100 0.006 0.000 1.129 27 Y CB 1.987 40.453 38.460 0.010 0.000 1.185 27 Y HN 0.347 nan 8.280 nan 0.000 0.476 28 L N 1.489 122.778 121.223 0.110 0.000 2.270 28 L HA 0.001 4.318 4.340 -0.038 0.000 0.210 28 L C 1.024 177.929 176.870 0.058 0.000 1.104 28 L CA 0.553 55.419 54.840 0.043 0.000 0.804 28 L CB -0.285 41.789 42.059 0.024 0.000 0.937 28 L HN 0.659 nan 8.230 nan 0.000 0.450 29 T N -2.655 111.964 114.554 0.108 0.000 2.912 29 T HA 0.468 4.796 4.350 -0.038 0.000 0.280 29 T C 0.133 174.856 174.700 0.039 0.000 0.989 29 T CA -0.562 61.578 62.100 0.067 0.000 0.995 29 T CB 1.682 70.597 68.868 0.078 0.000 1.077 29 T HN 0.121 nan 8.240 nan 0.000 0.531 30 T N -2.180 112.370 114.554 -0.007 0.000 2.918 30 T HA 0.505 4.832 4.350 -0.038 0.000 0.286 30 T C -2.225 172.438 174.700 -0.061 0.000 1.026 30 T CA -2.142 59.929 62.100 -0.049 0.000 1.031 30 T CB 1.306 70.150 68.868 -0.040 0.000 1.046 30 T HN 0.260 nan 8.240 nan 0.000 0.479 31 P HA -0.096 nan 4.420 nan 0.000 0.220 31 P C 1.514 178.786 177.300 -0.046 0.000 1.144 31 P CA 1.244 64.291 63.100 -0.088 0.000 0.800 31 P CB -0.184 31.456 31.700 -0.100 0.000 0.772 32 T N -5.683 108.849 114.554 -0.037 0.000 3.113 32 T HA 0.035 4.362 4.350 -0.038 0.000 0.256 32 T C 0.629 175.321 174.700 -0.013 0.000 1.131 32 T CA -0.129 61.957 62.100 -0.023 0.000 1.074 32 T CB -0.624 68.231 68.868 -0.022 0.000 0.944 32 T HN -0.056 nan 8.240 nan 0.000 0.516 33 D N 2.436 122.830 120.400 -0.010 0.000 2.362 33 D HA 0.128 4.746 4.640 -0.038 0.000 0.238 33 D C 1.546 177.851 176.300 0.008 0.000 1.212 33 D CA 0.377 54.377 54.000 0.001 0.000 0.902 33 D CB 1.176 41.981 40.800 0.008 0.000 1.180 33 D HN 0.374 nan 8.370 nan 0.000 0.445 34 S N -0.136 115.572 115.700 0.013 0.000 2.453 34 S HA -0.031 4.416 4.470 -0.038 0.000 0.231 34 S C 1.051 175.669 174.600 0.030 0.000 1.005 34 S CA 0.327 58.538 58.200 0.018 0.000 0.949 34 S CB -0.423 62.786 63.200 0.016 0.000 0.774 34 S HN 0.538 nan 8.310 nan 0.000 0.510 35 I N -2.185 118.406 120.570 0.035 0.000 3.042 35 I HA 0.640 4.787 4.170 -0.038 0.000 0.310 35 I C -0.882 175.274 176.117 0.065 0.000 1.117 35 I CA -1.183 60.149 61.300 0.053 0.000 1.003 35 I CB 2.135 40.166 38.000 0.052 0.000 1.228 35 I HN -0.048 nan 8.210 nan 0.000 0.443 36 E N 3.130 123.386 120.200 0.094 0.000 2.133 36 E HA 0.492 4.819 4.350 -0.038 0.000 0.274 36 E C -1.991 174.705 176.600 0.160 0.000 0.930 36 E CA -0.789 55.694 56.400 0.138 0.000 0.770 36 E CB 2.064 31.860 29.700 0.160 0.000 1.104 36 E HN 0.627 nan 8.360 nan 0.000 0.403 37 L N 5.263 126.588 121.223 0.171 0.000 2.343 37 L HA 0.488 4.805 4.340 -0.038 0.000 0.278 37 L C -0.977 175.972 176.870 0.131 0.000 0.996 37 L CA -0.321 54.599 54.840 0.133 0.000 0.831 37 L CB 1.363 43.475 42.059 0.088 0.000 1.232 37 L HN 0.552 nan 8.230 nan 0.000 0.413 38 R N 4.555 125.103 120.500 0.081 0.000 2.686 38 R HA 0.710 5.027 4.340 -0.038 0.000 0.286 38 R C -1.755 174.578 176.300 0.055 0.000 0.969 38 R CA -0.696 55.372 56.100 -0.054 0.000 0.898 38 R CB 1.432 31.626 30.300 -0.177 0.000 1.183 38 R HN 0.670 nan 8.270 nan 0.000 0.456 39 L N 4.910 126.187 121.223 0.089 0.000 2.307 39 L HA 0.617 4.934 4.340 -0.038 0.000 0.284 39 L C -0.308 176.821 176.870 0.431 0.000 1.023 39 L CA -0.796 54.219 54.840 0.292 0.000 0.810 39 L CB 1.627 43.835 42.059 0.248 0.000 1.231 39 L HN 0.683 nan 8.230 nan 0.000 0.423 40 R N 2.821 123.626 120.500 0.509 0.000 2.725 40 R HA 0.502 4.819 4.340 -0.038 0.000 0.277 40 R C -1.437 174.971 176.300 0.181 0.000 0.987 40 R CA -0.897 55.432 56.100 0.382 0.000 0.901 40 R CB 2.248 32.671 30.300 0.206 0.000 1.207 40 R HN 0.560 nan 8.270 nan 0.000 0.463 41 Q N 2.657 122.395 119.800 -0.104 0.000 2.322 41 Q HA 0.165 4.482 4.340 -0.038 0.000 0.265 41 Q C -1.455 174.369 176.000 -0.293 0.000 0.985 41 Q CA -0.695 54.807 55.803 -0.501 0.000 0.849 41 Q CB 2.057 30.346 28.738 -0.748 0.000 1.274 41 Q HN 0.722 nan 8.270 nan 0.000 0.449 42 Q N 3.874 123.489 119.800 -0.308 0.000 2.523 42 Q HA 0.442 4.759 4.340 -0.038 0.000 0.251 42 Q C 0.345 176.192 176.000 -0.255 0.000 1.033 42 Q CA 0.462 56.158 55.803 -0.180 0.000 0.746 42 Q CB 0.806 29.524 28.738 -0.034 0.000 1.189 42 Q HN 0.933 nan 8.270 nan 0.000 0.508 43 G N 2.093 110.740 108.800 -0.256 0.000 2.793 43 G HA2 -0.455 3.482 3.960 -0.038 0.000 0.334 43 G HA3 -0.455 3.482 3.960 -0.038 0.000 0.334 43 G C 0.814 175.496 174.900 -0.364 0.000 1.186 43 G CA 0.807 45.756 45.100 -0.251 0.000 0.960 43 G HN 0.839 nan 8.290 nan 0.000 0.562 44 T N 1.397 115.744 114.554 -0.346 0.000 3.054 44 T HA 0.461 4.788 4.350 -0.038 0.000 0.255 44 T C 0.518 174.877 174.700 -0.568 0.000 1.035 44 T CA 1.270 63.158 62.100 -0.354 0.000 0.941 44 T CB -0.153 68.619 68.868 -0.160 0.000 1.026 44 T HN 0.552 nan 8.240 nan 0.000 0.533 45 E N 0.027 119.770 120.200 -0.762 0.000 2.299 45 E HA 0.531 4.858 4.350 -0.038 0.000 0.265 45 E C -1.769 174.109 176.600 -1.203 0.000 0.911 45 E CA -0.925 55.030 56.400 -0.741 0.000 0.789 45 E CB 1.895 31.407 29.700 -0.313 0.000 1.246 45 E HN 0.299 nan 8.360 nan 0.000 0.427 46 Y N 0.242 120.121 120.300 -0.703 0.000 2.492 46 Y HA 0.512 5.042 4.550 -0.032 0.000 0.346 46 Y C -0.857 174.587 175.900 -0.761 0.000 0.997 46 Y CA -0.797 56.952 58.100 -0.585 0.000 1.025 46 Y CB 1.339 39.532 38.460 -0.445 0.000 1.263 46 Y HN 0.373 nan 8.280 nan 0.000 0.454 47 F N 2.384 122.428 119.950 0.156 0.000 2.599 47 F HA 0.627 5.127 4.527 -0.046 0.000 0.311 47 F C -0.441 175.477 175.800 0.197 0.000 1.076 47 F CA -0.964 57.121 58.000 0.142 0.000 0.937 47 F CB 2.300 41.343 39.000 0.070 0.000 1.282 47 F HN 0.317 nan 8.300 nan 0.000 0.460 48 M N 1.776 121.579 119.600 0.337 0.000 2.321 48 M HA 0.578 5.035 4.480 -0.038 0.000 0.315 48 M C -1.492 174.940 176.300 0.220 0.000 1.052 48 M CA -0.056 55.392 55.300 0.247 0.000 0.936 48 M CB 1.797 34.504 32.600 0.177 0.000 1.639 48 M HN 0.676 nan 8.290 nan 0.000 0.433 49 T N 5.196 119.856 114.554 0.177 0.000 2.829 49 T HA 0.565 4.893 4.350 -0.038 0.000 0.280 49 T C -1.277 173.515 174.700 0.153 0.000 0.999 49 T CA -0.600 61.595 62.100 0.158 0.000 0.983 49 T CB 1.468 70.407 68.868 0.117 0.000 0.968 49 T HN 0.697 nan 8.240 nan 0.000 0.446 50 L N 3.660 124.995 121.223 0.188 0.000 2.325 50 L HA 0.611 4.928 4.340 -0.038 0.000 0.281 50 L C -0.839 176.171 176.870 0.233 0.000 1.004 50 L CA -0.653 54.297 54.840 0.184 0.000 0.823 50 L CB 0.925 43.060 42.059 0.127 0.000 1.236 50 L HN 0.480 nan 8.230 nan 0.000 0.415 51 K N 3.207 123.711 120.400 0.174 0.000 2.324 51 K HA 0.613 4.910 4.320 -0.038 0.000 0.253 51 K C -1.108 175.569 176.600 0.129 0.000 0.932 51 K CA -0.686 55.690 56.287 0.149 0.000 0.799 51 K CB 2.189 34.758 32.500 0.115 0.000 1.154 51 K HN 0.619 nan 8.250 nan 0.000 0.425 52 S N 0.705 116.477 115.700 0.121 0.000 2.571 52 S HA 0.257 4.704 4.470 -0.038 0.000 0.284 52 S C 0.090 174.730 174.600 0.067 0.000 1.128 52 S CA -0.814 57.442 58.200 0.093 0.000 0.970 52 S CB 2.072 65.337 63.200 0.108 0.000 1.039 52 S HN 0.708 nan 8.310 nan 0.000 0.485 53 E N 3.045 123.275 120.200 0.050 0.000 2.290 53 E HA 0.255 4.582 4.350 -0.038 0.000 0.197 53 E C 1.281 177.899 176.600 0.030 0.000 0.948 53 E CA 0.595 57.016 56.400 0.036 0.000 0.895 53 E CB -0.078 29.639 29.700 0.028 0.000 0.865 53 E HN 0.891 nan 8.360 nan 0.000 0.486 54 G N 0.527 109.346 108.800 0.031 0.000 3.939 54 G HA2 0.409 4.346 3.960 -0.038 0.000 0.268 54 G HA3 0.409 4.346 3.960 -0.038 0.000 0.268 54 G C 0.477 175.399 174.900 0.038 0.000 1.172 54 G CA -0.016 45.101 45.100 0.029 0.000 1.614 54 G HN 0.252 nan 8.290 nan 0.000 0.639 59 Q N 0.569 120.224 119.800 -0.241 0.000 1.892 59 Q HA 0.132 4.450 4.340 -0.038 0.000 0.200 59 Q C -0.829 175.131 176.000 -0.067 0.000 0.726 59 Q CA 0.062 55.817 55.803 -0.079 0.000 0.853 59 Q CB 1.267 29.988 28.738 -0.029 0.000 1.211 59 Q HN 0.578 nan 8.270 nan 0.000 0.420 60 E N -0.299 119.776 120.200 -0.208 0.000 2.272 60 E HA 0.406 4.733 4.350 -0.038 0.000 0.269 60 E C -1.695 174.759 176.600 -0.244 0.000 0.877 60 E CA -0.553 55.795 56.400 -0.086 0.000 0.755 60 E CB 1.288 30.968 29.700 -0.033 0.000 1.192 60 E HN 0.029 nan 8.360 nan 0.000 0.422 61 Y N 1.441 121.766 120.300 0.042 0.000 2.462 61 Y HA 0.369 4.896 4.550 -0.039 0.000 0.346 61 Y C -0.358 175.578 175.900 0.061 0.000 0.976 61 Y CA -0.921 57.208 58.100 0.048 0.000 1.044 61 Y CB 2.251 40.741 38.460 0.050 0.000 1.230 61 Y HN 0.538 nan 8.280 nan 0.000 0.455 62 E N 4.265 124.595 120.200 0.218 0.000 2.246 62 E HA 0.620 4.947 4.350 -0.038 0.000 0.266 62 E C -1.672 175.061 176.600 0.221 0.000 0.880 62 E CA -0.783 55.734 56.400 0.194 0.000 0.762 62 E CB 1.378 31.146 29.700 0.114 0.000 1.180 62 E HN 0.657 nan 8.360 nan 0.000 0.416 63 I N 0.861 121.574 120.570 0.239 0.000 2.509 63 I HA 0.472 4.619 4.170 -0.038 0.000 0.293 63 I C -0.481 175.782 176.117 0.243 0.000 1.020 63 I CA -1.023 60.401 61.300 0.207 0.000 1.088 63 I CB 1.863 39.943 38.000 0.133 0.000 1.267 63 I HN 0.527 nan 8.210 nan 0.000 0.430 64 Q N 6.111 126.015 119.800 0.173 0.000 2.327 64 Q HA 0.594 4.911 4.340 -0.038 0.000 0.254 64 Q C -0.853 175.106 176.000 -0.069 0.000 0.952 64 Q CA -0.508 55.243 55.803 -0.087 0.000 0.884 64 Q CB 1.304 29.963 28.738 -0.132 0.000 1.224 64 Q HN 0.797 nan 8.270 nan 0.000 0.422 65 I N -0.546 119.958 120.570 -0.111 0.000 3.042 65 I HA 0.576 4.723 4.170 -0.038 0.000 0.310 65 I C -0.831 175.275 176.117 -0.018 0.000 1.117 65 I CA -1.347 59.946 61.300 -0.012 0.000 1.003 65 I CB 1.884 39.923 38.000 0.064 0.000 1.228 65 I HN 0.608 nan 8.210 nan 0.000 0.443 66 D N 1.808 122.190 120.400 -0.029 0.000 2.423 66 D HA 0.146 4.763 4.640 -0.038 0.000 0.255 66 D C 0.820 176.971 176.300 -0.247 0.000 1.174 66 D CA -0.622 53.336 54.000 -0.070 0.000 1.008 66 D CB 1.426 42.193 40.800 -0.055 0.000 1.101 66 D HN 0.372 nan 8.370 nan 0.000 0.516 67 V N 0.144 119.809 119.914 -0.415 0.000 2.407 67 V HA -0.217 3.880 4.120 -0.038 0.000 0.248 67 V C 1.879 177.773 176.094 -0.334 0.000 1.055 67 V CA 2.579 64.418 62.300 -0.767 0.000 1.049 67 V CB -0.739 30.745 31.823 -0.566 0.000 0.662 67 V HN 0.767 nan 8.190 nan 0.000 0.455 68 T N -0.370 114.077 114.554 -0.178 0.000 2.737 68 T HA -0.198 4.129 4.350 -0.038 0.000 0.265 68 T C 1.806 176.472 174.700 -0.057 0.000 1.038 68 T CA 1.873 63.917 62.100 -0.092 0.000 1.144 68 T CB -0.210 68.620 68.868 -0.063 0.000 0.866 68 T HN 0.598 nan 8.240 nan 0.000 0.434 69 Q N -0.121 119.651 119.800 -0.047 0.000 2.096 69 Q HA -0.101 4.216 4.340 -0.038 0.000 0.204 69 Q C 2.016 178.027 176.000 0.017 0.000 0.982 69 Q CA 1.541 57.339 55.803 -0.009 0.000 0.850 69 Q CB -0.349 28.393 28.738 0.008 0.000 0.901 69 Q HN 0.514 nan 8.270 nan 0.000 0.422 70 F N 1.756 121.612 119.950 -0.157 0.000 2.075 70 F HA -0.206 4.308 4.527 -0.021 0.000 0.297 70 F C 2.042 177.817 175.800 -0.041 0.000 1.113 70 F CA 1.409 59.341 58.000 -0.113 0.000 1.218 70 F CB 0.116 38.927 39.000 -0.314 0.000 0.984 70 F HN -0.020 nan 8.300 nan 0.000 0.472 71 E N 0.039 120.240 120.200 0.002 0.000 2.274 71 E HA -0.154 4.174 4.350 -0.038 0.000 0.194 71 E C 2.254 178.849 176.600 -0.008 0.000 0.996 71 E CA 1.092 57.482 56.400 -0.016 0.000 0.840 71 E CB -0.377 29.329 29.700 0.009 0.000 0.772 71 E HN 0.549 nan 8.360 nan 0.000 0.491 72 M N -0.014 119.571 119.600 -0.024 0.000 2.175 72 M HA -0.069 4.388 4.480 -0.038 0.000 0.264 72 M C 2.188 178.472 176.300 -0.027 0.000 1.063 72 M CA 1.173 56.463 55.300 -0.017 0.000 1.119 72 M CB -0.088 32.501 32.600 -0.018 0.000 1.377 72 M HN 0.044 nan 8.290 nan 0.000 0.415 73 L N -1.507 119.683 121.223 -0.054 0.000 2.307 73 L HA -0.093 4.224 4.340 -0.038 0.000 0.211 73 L C 2.293 179.112 176.870 -0.085 0.000 1.099 73 L CA 0.263 55.063 54.840 -0.066 0.000 0.816 73 L CB -0.601 41.421 42.059 -0.062 0.000 0.952 73 L HN 0.578 nan 8.230 nan 0.000 0.455 74 W N 3.299 124.359 121.300 -0.400 0.000 2.290 74 W HA -0.228 4.420 4.660 -0.020 0.000 0.311 74 W C -0.913 175.488 176.519 -0.196 0.000 1.238 74 W CA 1.804 58.898 57.345 -0.418 0.000 1.255 74 W CB -1.300 27.842 29.460 -0.530 0.000 1.145 74 W HN 0.116 nan 8.180 nan 0.000 0.506 75 P HA -0.123 nan 4.420 nan 0.000 0.223 75 P C 1.190 178.354 177.300 -0.227 0.000 1.144 75 P CA 2.560 65.538 63.100 -0.203 0.000 0.783 75 P CB -0.500 31.161 31.700 -0.064 0.000 0.771 76 A N -0.864 121.839 122.820 -0.195 0.000 2.238 76 A HA 0.004 4.301 4.320 -0.038 0.000 0.208 76 A C 1.767 179.235 177.584 -0.193 0.000 1.177 76 A CA 1.275 53.221 52.037 -0.152 0.000 0.804 76 A CB -1.238 17.706 19.000 -0.093 0.000 0.823 76 A HN 0.290 nan 8.150 nan 0.000 0.482 77 T N -2.767 111.581 114.554 -0.342 0.000 3.086 77 T HA 0.152 4.479 4.350 -0.038 0.000 0.250 77 T C 0.457 174.940 174.700 -0.360 0.000 1.074 77 T CA 0.032 61.907 62.100 -0.375 0.000 0.988 77 T CB -0.322 68.197 68.868 -0.581 0.000 0.988 77 T HN 0.490 nan 8.240 nan 0.000 0.530 78 E N 0.841 120.843 120.200 -0.330 0.000 2.480 78 E HA 0.349 4.676 4.350 -0.038 0.000 0.258 78 E C 1.344 177.851 176.600 -0.155 0.000 0.984 78 E CA 1.105 57.355 56.400 -0.249 0.000 0.930 78 E CB -0.461 29.128 29.700 -0.185 0.000 0.936 78 E HN 0.513 nan 8.360 nan 0.000 0.466 79 G N 4.612 113.338 108.800 -0.123 0.000 2.195 79 G HA2 -0.307 3.630 3.960 -0.038 0.000 0.246 79 G HA3 -0.307 3.630 3.960 -0.038 0.000 0.246 79 G C 0.465 175.342 174.900 -0.038 0.000 0.984 79 G CA 0.265 45.314 45.100 -0.085 0.000 0.633 79 G HN 0.593 nan 8.290 nan 0.000 0.525 80 R N 0.167 120.650 120.500 -0.027 0.000 2.795 80 R HA 0.431 4.748 4.340 -0.038 0.000 0.320 80 R C 0.272 176.651 176.300 0.131 0.000 1.223 80 R CA -0.398 55.746 56.100 0.074 0.000 1.305 80 R CB 0.720 31.083 30.300 0.104 0.000 1.318 80 R HN 0.247 nan 8.270 nan 0.000 0.636 81 R N 0.075 120.635 120.500 0.101 0.000 2.807 81 R HA 0.598 4.915 4.340 -0.038 0.000 0.276 81 R C -1.070 175.376 176.300 0.243 0.000 0.979 81 R CA -0.920 55.248 56.100 0.113 0.000 0.928 81 R CB 2.832 33.133 30.300 0.002 0.000 1.191 81 R HN -0.108 nan 8.270 nan 0.000 0.471 82 V N 2.052 122.144 119.914 0.297 0.000 2.483 82 V HA 0.319 4.416 4.120 -0.038 0.000 0.297 82 V C -0.795 175.492 176.094 0.321 0.000 1.027 82 V CA -0.672 61.826 62.300 0.330 0.000 0.855 82 V CB 1.887 33.918 31.823 0.346 0.000 0.995 82 V HN 0.735 nan 8.190 nan 0.000 0.424 83 E N 5.135 125.513 120.200 0.297 0.000 2.222 83 E HA 0.746 5.073 4.350 -0.038 0.000 0.267 83 E C -1.000 175.648 176.600 0.080 0.000 0.884 83 E CA -0.866 55.655 56.400 0.201 0.000 0.764 83 E CB 2.680 32.523 29.700 0.239 0.000 1.169 83 E HN 0.740 nan 8.360 nan 0.000 0.413 84 K N 0.282 120.649 120.400 -0.054 0.000 2.607 84 K HA 0.436 4.733 4.320 -0.038 0.000 0.287 84 K C -1.363 175.117 176.600 -0.200 0.000 0.996 84 K CA -0.816 55.344 56.287 -0.213 0.000 0.876 84 K CB 1.662 33.808 32.500 -0.590 0.000 1.496 84 K HN 0.281 nan 8.250 nan 0.000 0.415 85 T N 1.390 115.814 114.554 -0.215 0.000 2.794 85 T HA 0.355 4.683 4.350 -0.038 0.000 0.280 85 T C -0.718 173.767 174.700 -0.357 0.000 0.987 85 T CA -0.622 61.295 62.100 -0.305 0.000 0.993 85 T CB 0.972 69.633 68.868 -0.345 0.000 0.939 85 T HN 0.520 nan 8.240 nan 0.000 0.449 86 R N 2.518 122.786 120.500 -0.387 0.000 2.338 86 R HA 0.428 4.745 4.340 -0.038 0.000 0.317 86 R C -1.535 174.560 176.300 -0.341 0.000 0.968 86 R CA -0.559 55.386 56.100 -0.257 0.000 0.849 86 R CB 0.525 30.725 30.300 -0.167 0.000 1.128 86 R HN 0.574 nan 8.270 nan 0.000 0.448 87 Y N 1.808 122.125 120.300 0.027 0.000 2.331 87 Y HA 0.314 4.848 4.550 -0.027 0.000 0.338 87 Y C -0.085 175.813 175.900 -0.003 0.000 0.992 87 Y CA -0.397 57.724 58.100 0.036 0.000 1.121 87 Y CB 2.353 40.897 38.460 0.140 0.000 1.184 87 Y HN 0.527 nan 8.280 nan 0.000 0.469 88 S N 1.986 117.724 115.700 0.063 0.000 2.480 88 S HA 0.832 5.279 4.470 -0.038 0.000 0.286 88 S C 0.289 174.700 174.600 -0.315 0.000 1.180 88 S CA -0.534 57.596 58.200 -0.118 0.000 1.075 88 S CB 1.392 64.568 63.200 -0.040 0.000 0.996 88 S HN 0.952 nan 8.310 nan 0.000 0.487 89 G N 1.498 109.772 108.800 -0.876 0.000 2.815 89 G HA2 0.696 4.633 3.960 -0.038 0.000 0.305 89 G HA3 0.696 4.633 3.960 -0.038 0.000 0.305 89 G C -1.749 172.615 174.900 -0.892 0.000 1.277 89 G CA -0.663 43.846 45.100 -0.985 0.000 0.795 89 G HN 0.556 nan 8.290 nan 0.000 0.528 90 K N 0.024 120.204 120.400 -0.366 0.000 2.535 90 K HA 0.466 4.763 4.320 -0.038 0.000 0.251 90 K C -0.667 176.134 176.600 0.336 0.000 0.942 90 K CA -0.620 55.681 56.287 0.022 0.000 0.798 90 K CB 1.961 34.457 32.500 -0.006 0.000 1.267 90 K HN 0.410 nan 8.250 nan 0.000 0.434 91 L N 4.390 125.871 121.223 0.430 0.000 2.472 91 L HA 0.199 4.516 4.340 -0.038 0.000 0.260 91 L C -1.456 175.542 176.870 0.213 0.000 1.209 91 L CA -1.698 53.366 54.840 0.373 0.000 0.817 91 L CB 0.268 42.516 42.059 0.315 0.000 1.106 91 L HN 0.563 nan 8.230 nan 0.000 0.479 92 P HA -0.172 nan 4.420 nan 0.000 0.216 92 P C 0.573 177.924 177.300 0.084 0.000 1.150 92 P CA 1.193 64.356 63.100 0.104 0.000 0.843 92 P CB 0.144 31.891 31.700 0.078 0.000 0.787 93 D N -2.151 118.304 120.400 0.092 0.000 2.378 93 D HA 0.054 4.671 4.640 -0.038 0.000 0.227 93 D C 1.622 177.975 176.300 0.089 0.000 1.012 93 D CA 1.287 55.337 54.000 0.085 0.000 0.905 93 D CB -0.432 40.428 40.800 0.099 0.000 0.895 93 D HN 0.194 nan 8.370 nan 0.000 0.532 94 G N 0.536 109.395 108.800 0.097 0.000 2.175 94 G HA2 -0.293 3.644 3.960 -0.038 0.000 0.244 94 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.244 94 G C 0.178 175.123 174.900 0.076 0.000 0.982 94 G CA -0.235 44.911 45.100 0.078 0.000 0.641 94 G HN 0.327 nan 8.290 nan 0.000 0.527 95 Q N 0.333 120.196 119.800 0.105 0.000 2.311 95 Q HA 0.608 4.925 4.340 -0.038 0.000 0.272 95 Q C 0.951 176.989 176.000 0.063 0.000 1.012 95 Q CA 0.179 56.009 55.803 0.046 0.000 0.891 95 Q CB 0.824 29.561 28.738 -0.001 0.000 1.201 95 Q HN 0.502 nan 8.270 nan 0.000 0.391 96 L N 4.160 125.372 121.223 -0.019 0.000 2.397 96 L HA 0.422 4.740 4.340 -0.038 0.000 0.271 96 L C -0.257 176.636 176.870 0.038 0.000 1.148 96 L CA -0.438 54.379 54.840 -0.039 0.000 0.825 96 L CB -0.049 41.963 42.059 -0.079 0.000 1.117 96 L HN 0.615 nan 8.230 nan 0.000 0.456 97 F N -0.181 119.781 119.950 0.021 0.000 2.588 97 F HA 0.713 5.219 4.527 -0.035 0.000 0.314 97 F C -0.755 175.075 175.800 0.050 0.000 1.069 97 F CA -1.130 56.892 58.000 0.037 0.000 0.931 97 F CB 1.299 40.383 39.000 0.141 0.000 1.260 97 F HN 0.351 nan 8.300 nan 0.000 0.465 98 E N 2.880 123.258 120.200 0.297 0.000 2.187 98 E HA 0.573 4.901 4.350 -0.038 0.000 0.268 98 E C -1.575 175.223 176.600 0.330 0.000 0.896 98 E CA -0.865 55.666 56.400 0.217 0.000 0.766 98 E CB 2.906 32.665 29.700 0.097 0.000 1.142 98 E HN 0.757 nan 8.360 nan 0.000 0.408 99 L N 3.031 124.465 121.223 0.352 0.000 2.372 99 L HA 0.420 4.737 4.340 -0.038 0.000 0.274 99 L C -1.444 175.578 176.870 0.253 0.000 0.988 99 L CA -0.790 54.241 54.840 0.317 0.000 0.833 99 L CB 1.081 43.357 42.059 0.362 0.000 1.236 99 L HN 0.487 nan 8.230 nan 0.000 0.410 100 D N 4.265 124.755 120.400 0.149 0.000 2.198 100 D HA 0.340 4.957 4.640 -0.038 0.000 0.245 100 D C -0.578 175.737 176.300 0.025 0.000 1.079 100 D CA -0.028 53.944 54.000 -0.047 0.000 0.854 100 D CB 2.605 43.203 40.800 -0.336 0.000 1.148 100 D HN 0.155 nan 8.370 nan 0.000 0.456 101 V N 3.909 123.830 119.914 0.011 0.000 2.313 101 V HA 0.282 4.379 4.120 -0.038 0.000 0.278 101 V C -0.070 176.010 176.094 -0.024 0.000 1.017 101 V CA -0.728 61.653 62.300 0.135 0.000 0.823 101 V CB 0.016 31.993 31.823 0.256 0.000 1.010 101 V HN 0.332 nan 8.190 nan 0.000 0.443 102 F N 3.055 123.067 119.950 0.103 0.000 2.389 102 F HA 0.647 5.157 4.527 -0.028 0.000 0.337 102 F C 0.855 176.689 175.800 0.056 0.000 1.112 102 F CA 0.180 58.222 58.000 0.071 0.000 1.192 102 F CB 1.068 40.099 39.000 0.051 0.000 1.185 102 F HN 0.546 nan 8.300 nan 0.000 0.552 103 A N 1.772 124.721 122.820 0.215 0.000 2.284 103 A HA 0.825 5.122 4.320 -0.038 0.000 0.317 103 A C 0.594 178.276 177.584 0.162 0.000 1.120 103 A CA -0.150 51.979 52.037 0.153 0.000 0.900 103 A CB 0.183 19.252 19.000 0.115 0.000 1.319 103 A HN 1.308 nan 8.150 nan 0.000 0.494 104 G N 0.011 108.898 108.800 0.144 0.000 2.582 104 G HA2 -0.356 3.581 3.960 -0.038 0.000 0.288 104 G HA3 -0.356 3.581 3.960 -0.038 0.000 0.288 104 G C 0.649 175.637 174.900 0.147 0.000 1.247 104 G CA 1.766 46.964 45.100 0.163 0.000 0.972 104 G HN 2.435 nan 8.290 nan 0.000 0.557 105 H N 0.177 119.302 119.070 0.092 0.000 2.546 105 H HA 0.406 4.939 4.556 -0.038 0.000 0.277 105 H C 2.401 177.765 175.328 0.061 0.000 1.004 105 H CA 1.273 57.360 56.048 0.065 0.000 1.231 105 H CB -0.093 29.695 29.762 0.043 0.000 1.382 105 H HN 0.376 nan 8.280 nan 0.000 0.580 106 L N 0.157 121.093 121.223 -0.479 0.000 2.395 106 L HA 0.011 4.328 4.340 -0.038 0.000 0.218 106 L C 1.287 178.105 176.870 -0.087 0.000 1.130 106 L CA 0.051 54.659 54.840 -0.387 0.000 0.826 106 L CB -0.124 41.750 42.059 -0.308 0.000 0.941 106 L HN 0.261 nan 8.230 nan 0.000 0.451 107 S N 1.065 116.782 115.700 0.029 0.000 2.558 107 S HA 0.043 4.491 4.470 -0.038 0.000 0.288 107 S C -1.246 173.384 174.600 0.051 0.000 1.318 107 S CA -0.971 57.278 58.200 0.083 0.000 1.056 107 S CB 0.547 63.803 63.200 0.092 0.000 0.853 107 S HN 0.111 nan 8.310 nan 0.000 0.505 108 P HA 0.181 nan 4.420 nan 0.000 0.253 108 P C -0.019 177.358 177.300 0.128 0.000 1.459 108 P CA -0.420 62.738 63.100 0.096 0.000 0.908 108 P CB -0.179 31.568 31.700 0.080 0.000 1.470 109 L N 0.826 122.113 121.223 0.107 0.000 2.559 109 L HA 0.076 4.394 4.340 -0.038 0.000 0.282 109 L C -0.045 177.016 176.870 0.319 0.000 1.232 109 L CA 1.246 56.160 54.840 0.122 0.000 0.885 109 L CB -0.265 41.718 42.059 -0.128 0.000 1.131 109 L HN -0.017 nan 8.230 nan 0.000 0.498 110 M N 6.267 126.041 119.600 0.290 0.000 2.386 110 M HA 0.463 4.920 4.480 -0.038 0.000 0.293 110 M C -1.345 175.128 176.300 0.288 0.000 1.120 110 M CA -0.460 55.059 55.300 0.366 0.000 0.909 110 M CB 2.059 34.827 32.600 0.280 0.000 1.661 110 M HN 0.436 nan 8.290 nan 0.000 0.452 111 L N 2.173 123.602 121.223 0.342 0.000 2.370 111 L HA 0.817 5.134 4.340 -0.038 0.000 0.266 111 L C -1.083 175.856 176.870 0.115 0.000 1.002 111 L CA -1.059 53.901 54.840 0.200 0.000 0.818 111 L CB 2.533 44.766 42.059 0.290 0.000 1.325 111 L HN 0.456 nan 8.230 nan 0.000 0.418 112 V N 2.295 122.194 119.914 -0.025 0.000 2.487 112 V HA 0.463 4.560 4.120 -0.038 0.000 0.298 112 V C -0.911 175.163 176.094 -0.034 0.000 1.028 112 V CA -0.157 62.079 62.300 -0.108 0.000 0.860 112 V CB 2.024 33.547 31.823 -0.501 0.000 0.991 112 V HN 0.860 nan 8.190 nan 0.000 0.427 113 E N 4.388 124.626 120.200 0.063 0.000 2.171 113 E HA 0.690 5.018 4.350 -0.038 0.000 0.271 113 E C -1.153 175.487 176.600 0.067 0.000 0.916 113 E CA -0.715 55.731 56.400 0.076 0.000 0.774 113 E CB 2.094 31.833 29.700 0.066 0.000 1.128 113 E HN 0.747 nan 8.360 nan 0.000 0.403 114 V N 1.342 121.253 119.914 -0.005 0.000 2.555 114 V HA 0.567 4.664 4.120 -0.038 0.000 0.302 114 V C -0.508 175.247 176.094 -0.565 0.000 1.038 114 V CA -0.896 61.242 62.300 -0.271 0.000 0.887 114 V CB 1.397 32.940 31.823 -0.467 0.000 0.991 114 V HN 0.774 nan 8.190 nan 0.000 0.434 115 E N 3.545 123.397 120.200 -0.579 0.000 2.191 115 E HA 0.704 5.031 4.350 -0.038 0.000 0.274 115 E C -1.716 174.476 176.600 -0.681 0.000 0.948 115 E CA -0.689 55.434 56.400 -0.461 0.000 0.802 115 E CB 1.979 31.568 29.700 -0.186 0.000 1.137 115 E HN 0.595 nan 8.360 nan 0.000 0.397 116 F N 1.726 121.659 119.950 -0.029 0.000 2.546 116 F HA 0.317 4.823 4.527 -0.035 0.000 0.320 116 F C 0.718 176.517 175.800 -0.002 0.000 1.076 116 F CA -1.000 56.987 58.000 -0.022 0.000 0.928 116 F CB 1.492 40.474 39.000 -0.030 0.000 1.189 116 F HN 0.389 nan 8.300 nan 0.000 0.465 117 L N 0.675 122.011 121.223 0.188 0.000 2.209 117 L HA 0.080 4.397 4.340 -0.038 0.000 0.207 117 L C 0.670 177.598 176.870 0.097 0.000 1.094 117 L CA 0.526 55.430 54.840 0.107 0.000 0.790 117 L CB -0.213 41.892 42.059 0.077 0.000 0.932 117 L HN 0.608 nan 8.230 nan 0.000 0.447 118 S N -1.229 114.536 115.700 0.109 0.000 2.482 118 S HA 0.232 4.679 4.470 -0.038 0.000 0.303 118 S C -0.029 174.600 174.600 0.049 0.000 1.091 118 S CA -0.760 57.479 58.200 0.065 0.000 1.057 118 S CB 1.734 64.960 63.200 0.044 0.000 1.031 118 S HN 0.193 nan 8.310 nan 0.000 0.485 119 E N 1.387 121.605 120.200 0.029 0.000 2.705 119 E HA 0.043 4.370 4.350 -0.038 0.000 0.272 119 E C -0.099 176.482 176.600 -0.032 0.000 1.528 119 E CA 0.246 56.647 56.400 0.000 0.000 1.750 119 E CB -0.344 29.363 29.700 0.012 0.000 1.439 119 E HN 0.788 nan 8.360 nan 0.000 0.449 120 D N -1.714 118.658 120.400 -0.046 0.000 2.319 120 D HA 0.026 4.644 4.640 -0.038 0.000 0.406 120 D C 1.327 177.584 176.300 -0.072 0.000 1.087 120 D CA 0.367 54.332 54.000 -0.059 0.000 0.945 120 D CB -0.682 40.101 40.800 -0.028 0.000 1.430 120 D HN 0.136 nan 8.370 nan 0.000 0.487 121 A N 1.210 123.995 122.820 -0.058 0.000 1.969 121 A HA 0.310 4.607 4.320 -0.038 0.000 0.218 121 A C 2.386 179.777 177.584 -0.322 0.000 1.169 121 A CA 2.082 54.090 52.037 -0.050 0.000 0.635 121 A CB -0.773 18.283 19.000 0.093 0.000 0.810 121 A HN 0.405 nan 8.150 nan 0.000 0.445 122 A N -0.339 122.145 122.820 -0.559 0.000 1.902 122 A HA -0.205 4.092 4.320 -0.038 0.000 0.217 122 A C 2.193 179.455 177.584 -0.536 0.000 1.181 122 A CA 1.851 53.214 52.037 -1.125 0.000 0.623 122 A CB -0.538 18.102 19.000 -0.599 0.000 0.818 122 A HN 0.683 nan 8.150 nan 0.000 0.443 123 Q N -0.703 118.948 119.800 -0.249 0.000 2.245 123 Q HA 0.146 4.463 4.340 -0.038 0.000 0.201 123 Q C 1.760 177.716 176.000 -0.074 0.000 0.955 123 Q CA 1.227 56.961 55.803 -0.116 0.000 0.870 123 Q CB -0.292 28.402 28.738 -0.073 0.000 0.945 123 Q HN 0.511 nan 8.270 nan 0.000 0.461 124 A N 0.168 122.939 122.820 -0.081 0.000 2.169 124 A HA 0.072 4.369 4.320 -0.038 0.000 0.212 124 A C 0.368 177.945 177.584 -0.012 0.000 1.153 124 A CA -0.411 51.602 52.037 -0.041 0.000 0.756 124 A CB -0.468 18.516 19.000 -0.027 0.000 0.813 124 A HN 0.532 nan 8.150 nan 0.000 0.471 125 F N 1.682 121.516 119.950 -0.194 0.000 2.604 125 F HA 0.133 4.637 4.527 -0.038 0.000 0.393 125 F C -0.089 175.652 175.800 -0.098 0.000 1.043 125 F CA -0.634 57.291 58.000 -0.125 0.000 1.227 125 F CB 0.351 39.261 39.000 -0.151 0.000 1.016 125 F HN 0.045 nan 8.300 nan 0.000 0.556 126 I N 8.787 128.916 120.570 -0.735 0.000 2.307 126 I HA 0.247 4.395 4.170 -0.038 0.000 0.289 126 I C -2.148 173.168 176.117 -1.335 0.000 1.021 126 I CA -2.841 58.003 61.300 -0.760 0.000 1.224 126 I CB 0.486 38.225 38.000 -0.436 0.000 1.376 126 I HN 0.392 nan 8.210 nan 0.000 0.470 127 P HA 0.152 nan 4.420 nan 0.000 0.266 127 P C -2.313 174.321 177.300 -1.109 0.000 1.195 127 P CA -0.623 61.607 63.100 -1.450 0.000 0.768 127 P CB -0.268 30.852 31.700 -0.967 0.000 0.838 128 P HA 0.158 nan 4.420 nan 0.000 0.274 128 P C -2.070 174.877 177.300 -0.589 0.000 1.246 128 P CA -1.624 60.999 63.100 -0.794 0.000 0.795 128 P CB -0.283 30.970 31.700 -0.744 0.000 1.006 129 P HA -0.109 nan 4.420 nan 0.000 0.218 129 P C 1.481 178.787 177.300 0.009 0.000 1.148 129 P CA 1.392 64.431 63.100 -0.102 0.000 0.822 129 P CB -0.502 31.192 31.700 -0.010 0.000 0.784 130 W N -1.992 119.301 121.300 -0.012 0.000 2.611 130 W HA 0.052 4.690 4.660 -0.037 0.000 0.251 130 W C -0.350 176.255 176.519 0.144 0.000 1.265 130 W CA -0.337 57.036 57.345 0.047 0.000 1.295 130 W CB -1.360 28.104 29.460 0.006 0.000 1.129 130 W HN -0.187 nan 8.180 nan 0.000 0.630 131 F N 2.304 121.942 119.950 -0.520 0.000 2.459 131 F HA 0.483 4.988 4.527 -0.037 0.000 0.346 131 F C 1.402 177.102 175.800 -0.167 0.000 1.128 131 F CA -0.094 57.616 58.000 -0.484 0.000 1.268 131 F CB 0.402 38.926 39.000 -0.794 0.000 1.161 131 F HN -0.188 nan 8.300 nan 0.000 0.583 132 G N 1.224 110.084 108.800 0.100 0.000 2.641 132 G HA2 0.316 4.253 3.960 -0.038 0.000 0.239 132 G HA3 0.316 4.253 3.960 -0.038 0.000 0.239 132 G C -0.786 174.234 174.900 0.199 0.000 1.402 132 G CA -0.566 44.604 45.100 0.116 0.000 1.046 132 G HN 0.563 nan 8.290 nan 0.000 0.565 133 E N -0.265 120.018 120.200 0.138 0.000 2.415 133 E HA 0.125 4.452 4.350 -0.038 0.000 0.262 133 E C 0.269 176.952 176.600 0.139 0.000 1.038 133 E CA -0.031 56.450 56.400 0.135 0.000 0.921 133 E CB 0.588 30.316 29.700 0.047 0.000 0.950 133 E HN 0.392 nan 8.360 nan 0.000 0.438 134 E N 2.439 122.699 120.200 0.100 0.000 2.354 134 E HA 0.147 4.474 4.350 -0.038 0.000 0.269 134 E C -0.027 176.409 176.600 -0.273 0.000 1.036 134 E CA -0.155 56.080 56.400 -0.275 0.000 0.876 134 E CB 0.766 30.267 29.700 -0.332 0.000 1.009 134 E HN 0.466 nan 8.360 nan 0.000 0.416 135 V N 0.587 120.272 119.914 -0.382 0.000 3.252 135 V HA 0.117 4.215 4.120 -0.038 0.000 0.320 135 V C 1.151 177.140 176.094 -0.174 0.000 1.459 135 V CA 0.120 62.253 62.300 -0.279 0.000 1.095 135 V CB 0.137 31.617 31.823 -0.572 0.000 0.997 135 V HN 0.677 nan 8.190 nan 0.000 0.469 136 T N 1.107 115.522 114.554 -0.232 0.000 2.653 136 T HA -0.256 4.071 4.350 -0.038 0.000 0.268 136 T C 1.532 176.202 174.700 -0.049 0.000 1.035 136 T CA 2.698 64.715 62.100 -0.139 0.000 1.154 136 T CB -0.141 68.634 68.868 -0.156 0.000 0.862 136 T HN 0.583 nan 8.240 nan 0.000 0.441 137 E N 0.589 120.764 120.200 -0.041 0.000 2.478 137 E HA 0.052 4.379 4.350 -0.038 0.000 0.194 137 E C 0.310 176.927 176.600 0.028 0.000 1.045 137 E CA -0.038 56.360 56.400 -0.004 0.000 0.868 137 E CB 0.132 29.828 29.700 -0.008 0.000 0.885 137 E HN 0.289 nan 8.360 nan 0.000 0.505 138 D N 0.449 120.888 120.400 0.065 0.000 2.317 138 D HA -0.022 4.595 4.640 -0.038 0.000 0.252 138 D C 0.892 177.261 176.300 0.115 0.000 1.174 138 D CA -0.001 54.073 54.000 0.124 0.000 0.866 138 D CB 0.903 41.865 40.800 0.271 0.000 1.127 138 D HN 0.132 nan 8.370 nan 0.000 0.467 139 K N 3.566 123.995 120.400 0.048 0.000 2.211 139 K HA -0.108 4.189 4.320 -0.038 0.000 0.203 139 K C 1.400 177.986 176.600 -0.024 0.000 1.050 139 K CA 0.594 56.890 56.287 0.014 0.000 0.945 139 K CB 0.128 32.624 32.500 -0.005 0.000 0.732 139 K HN 0.252 nan 8.250 nan 0.000 0.451 140 R N -0.285 120.163 120.500 -0.086 0.000 2.193 140 R HA -0.083 4.235 4.340 -0.038 0.000 0.229 140 R C 0.871 176.939 176.300 -0.386 0.000 1.110 140 R CA 1.228 57.169 56.100 -0.265 0.000 0.988 140 R CB -0.161 29.893 30.300 -0.409 0.000 0.871 140 R HN 0.321 nan 8.270 nan 0.000 0.458 141 Y N 0.333 120.612 120.300 -0.035 0.000 2.458 141 Y HA 0.174 4.701 4.550 -0.039 0.000 0.256 141 Y C 0.400 176.297 175.900 -0.005 0.000 1.159 141 Y CA -0.275 57.800 58.100 -0.042 0.000 1.261 141 Y CB 0.385 38.820 38.460 -0.041 0.000 1.119 141 Y HN -0.291 nan 8.280 nan 0.000 0.524 142 K N 0.941 121.403 120.400 0.103 0.000 2.355 142 K HA -0.050 4.248 4.320 -0.038 0.000 0.270 142 K C 0.889 177.546 176.600 0.097 0.000 1.003 142 K CA 0.083 56.425 56.287 0.093 0.000 0.957 142 K CB 0.770 33.304 32.500 0.057 0.000 0.939 142 K HN 0.215 nan 8.250 nan 0.000 0.482 143 N N 2.233 121.014 118.700 0.135 0.000 2.060 143 N HA -0.242 4.475 4.740 -0.038 0.000 0.195 143 N C 1.476 177.091 175.510 0.175 0.000 1.028 143 N CA 1.982 55.140 53.050 0.179 0.000 0.861 143 N CB 0.118 38.725 38.487 0.199 0.000 1.029 143 N HN 0.490 nan 8.380 nan 0.000 0.428 144 K N -0.622 119.851 120.400 0.122 0.000 2.103 144 K HA 0.043 4.341 4.320 -0.038 0.000 0.204 144 K C 1.948 178.542 176.600 -0.009 0.000 1.052 144 K CA 0.931 57.242 56.287 0.041 0.000 0.945 144 K CB -0.217 32.234 32.500 -0.081 0.000 0.722 144 K HN 0.288 nan 8.250 nan 0.000 0.443 145 A N 1.289 124.103 122.820 -0.011 0.000 1.892 145 A HA -0.192 4.105 4.320 -0.038 0.000 0.218 145 A C 2.066 179.631 177.584 -0.031 0.000 1.188 145 A CA 1.467 53.480 52.037 -0.040 0.000 0.631 145 A CB -0.733 18.232 19.000 -0.060 0.000 0.822 145 A HN 0.286 nan 8.150 nan 0.000 0.447 146 L N -1.045 120.174 121.223 -0.007 0.000 2.046 146 L HA -0.190 4.127 4.340 -0.038 0.000 0.208 146 L C 3.128 180.045 176.870 0.078 0.000 1.077 146 L CA 1.078 55.907 54.840 -0.019 0.000 0.747 146 L CB -0.582 41.467 42.059 -0.017 0.000 0.896 146 L HN 0.460 nan 8.230 nan 0.000 0.432 147 A N -0.118 122.790 122.820 0.146 0.000 1.933 147 A HA -0.140 4.158 4.320 -0.038 0.000 0.218 147 A C 2.137 179.800 177.584 0.132 0.000 1.175 147 A CA 1.283 53.444 52.037 0.207 0.000 0.628 147 A CB -0.531 18.704 19.000 0.392 0.000 0.814 147 A HN 0.374 nan 8.150 nan 0.000 0.444 148 L N 0.697 121.949 121.223 0.048 0.000 2.492 148 L HA 0.010 4.327 4.340 -0.038 0.000 0.223 148 L C 1.462 178.336 176.870 0.006 0.000 1.132 148 L CA 0.582 55.421 54.840 -0.000 0.000 0.850 148 L CB -0.816 41.206 42.059 -0.061 0.000 0.966 148 L HN 0.548 nan 8.230 nan 0.000 0.454 149 S N 0.122 115.844 115.700 0.038 0.000 2.589 149 S HA 0.353 4.801 4.470 -0.038 0.000 0.265 149 S C -0.205 174.440 174.600 0.075 0.000 1.342 149 S CA -0.367 57.866 58.200 0.055 0.000 1.005 149 S CB 1.585 64.823 63.200 0.063 0.000 0.909 149 S HN 0.106 nan 8.310 nan 0.000 0.555 150 I N 1.799 122.371 120.570 0.002 0.000 2.608 150 I HA 0.392 4.539 4.170 -0.038 0.000 0.295 150 I C -2.082 173.881 176.117 -0.256 0.000 1.049 150 I CA -2.595 58.592 61.300 -0.189 0.000 1.063 150 I CB 2.150 40.087 38.000 -0.106 0.000 1.248 150 I HN 0.602 nan 8.210 nan 0.000 0.424 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 62.960 63.100 -0.233 0.000 0.800 151 P CB 0.000 31.557 31.700 -0.239 0.000 0.726