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 3f9k_1_Q DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.561 176.600 -0.065 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.533 32.500 0.056 0.000 1.064 5 I N -1.071 119.455 120.570 -0.073 0.000 2.617 5 I HA -0.006 4.165 4.170 0.001 0.000 0.256 5 I C 1.347 177.371 176.117 -0.156 0.000 1.167 5 I CA 1.117 62.349 61.300 -0.114 0.000 1.469 5 I CB -0.434 37.523 38.000 -0.072 0.000 1.098 5 I HN 0.132 nan 8.210 nan 0.000 0.436 6 E N 2.066 122.197 120.200 -0.116 0.000 2.031 6 E HA -0.115 4.235 4.350 0.001 0.000 0.193 6 E C 0.034 176.539 176.600 -0.157 0.000 0.994 6 E CA 1.652 57.988 56.400 -0.107 0.000 0.800 6 E CB -1.754 27.910 29.700 -0.060 0.000 0.752 6 E HN 0.409 nan 8.360 nan 0.000 0.447 7 P HA -0.128 nan 4.420 nan 0.000 0.217 7 P C 1.118 178.045 177.300 -0.621 0.000 1.148 7 P CA 2.059 65.026 63.100 -0.221 0.000 0.828 7 P CB -0.061 31.599 31.700 -0.066 0.000 0.783 8 A N -0.682 121.584 122.820 -0.922 0.000 1.898 8 A HA -0.199 4.122 4.320 0.001 0.000 0.214 8 A C 2.379 179.738 177.584 -0.374 0.000 1.183 8 A CA 1.382 52.779 52.037 -1.067 0.000 0.622 8 A CB -1.271 17.253 19.000 -0.793 0.000 0.824 8 A HN 0.148 nan 8.150 nan 0.000 0.444 9 Q N -0.098 119.555 119.800 -0.245 0.000 2.084 9 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 9 Q C 2.018 177.972 176.000 -0.077 0.000 0.978 9 Q CA 2.032 57.761 55.803 -0.122 0.000 0.844 9 Q CB -0.157 28.517 28.738 -0.106 0.000 0.898 9 Q HN 0.851 nan 8.270 nan 0.000 0.426 10 E N -0.104 120.035 120.200 -0.102 0.000 2.107 10 E HA -0.256 4.094 4.350 0.001 0.000 0.191 10 E C 1.805 178.381 176.600 -0.041 0.000 0.982 10 E CA 1.343 57.703 56.400 -0.067 0.000 0.809 10 E CB -0.139 29.529 29.700 -0.053 0.000 0.756 10 E HN 0.354 nan 8.360 nan 0.000 0.459 11 E N 0.119 120.325 120.200 0.010 0.000 2.077 11 E HA -0.269 4.082 4.350 0.001 0.000 0.193 11 E C 1.923 178.607 176.600 0.140 0.000 0.989 11 E CA 1.863 58.374 56.400 0.184 0.000 0.800 11 E CB -0.320 29.625 29.700 0.408 0.000 0.746 11 E HN 0.571 nan 8.360 nan 0.000 0.452 12 H N -0.118 118.945 119.070 -0.012 0.000 2.395 12 H HA 0.057 4.614 4.556 0.000 0.000 0.299 12 H C 1.948 177.082 175.328 -0.323 0.000 1.070 12 H CA 1.658 57.658 56.048 -0.080 0.000 1.356 12 H CB 0.029 29.752 29.762 -0.065 0.000 1.401 12 H HN 0.280 nan 8.280 nan 0.000 0.524 13 E N 0.161 120.274 120.200 -0.144 0.000 2.219 13 E HA -0.229 4.121 4.350 0.001 0.000 0.198 13 E C 1.884 178.273 176.600 -0.351 0.000 0.998 13 E CA 1.177 57.432 56.400 -0.242 0.000 0.818 13 E CB 0.097 29.730 29.700 -0.112 0.000 0.741 13 E HN 0.454 nan 8.360 nan 0.000 0.477 14 K N -1.176 119.009 120.400 -0.358 0.000 2.172 14 K HA -0.031 4.290 4.320 0.001 0.000 0.203 14 K C 1.233 177.578 176.600 -0.426 0.000 1.040 14 K CA 0.698 56.708 56.287 -0.462 0.000 0.974 14 K CB 0.189 32.256 32.500 -0.721 0.000 0.857 14 K HN 0.108 nan 8.250 nan 0.000 0.464 15 Y N -0.898 119.383 120.300 -0.031 0.000 2.462 15 Y HA 0.226 4.776 4.550 0.000 0.000 0.253 15 Y C -0.153 175.775 175.900 0.047 0.000 1.095 15 Y CA -0.087 58.052 58.100 0.064 0.000 1.283 15 Y CB 0.354 38.873 38.460 0.099 0.000 1.138 15 Y HN 0.147 nan 8.280 nan 0.000 0.522 16 H N -0.636 118.293 119.070 -0.235 0.000 2.886 16 H HA -0.148 4.408 4.556 0.001 0.000 0.294 16 H C 0.004 175.160 175.328 -0.287 0.000 1.246 16 H CA 0.419 56.017 56.048 -0.749 0.000 1.142 16 H CB -1.663 27.850 29.762 -0.414 0.000 1.358 16 H HN 0.176 nan 8.280 nan 0.000 0.406 17 S N 2.136 117.880 115.700 0.074 0.000 2.642 17 S HA -0.051 4.419 4.470 0.001 0.000 0.308 17 S C 1.251 176.033 174.600 0.305 0.000 1.255 17 S CA 0.434 58.766 58.200 0.221 0.000 1.057 17 S CB 0.483 63.855 63.200 0.287 0.000 0.785 17 S HN 0.570 nan 8.310 nan 0.000 0.500 18 N N 2.526 121.357 118.700 0.219 0.000 2.263 18 N HA 0.048 4.789 4.740 0.001 0.000 0.239 18 N C 1.128 176.750 175.510 0.186 0.000 1.317 18 N CA -0.491 52.684 53.050 0.208 0.000 0.909 18 N CB -0.232 38.343 38.487 0.146 0.000 1.171 18 N HN 0.202 nan 8.380 nan 0.000 0.492 19 V N 0.526 120.523 119.914 0.138 0.000 2.255 19 V HA -0.233 3.887 4.120 0.001 0.000 0.247 19 V C 2.416 178.576 176.094 0.110 0.000 1.051 19 V CA 2.032 64.395 62.300 0.106 0.000 1.018 19 V CB -0.806 31.059 31.823 0.071 0.000 0.641 19 V HN 0.675 nan 8.190 nan 0.000 0.445 20 K N -0.399 120.055 120.400 0.089 0.000 2.103 20 K HA -0.255 4.065 4.320 0.001 0.000 0.207 20 K C 2.177 178.842 176.600 0.109 0.000 1.048 20 K CA 1.747 58.081 56.287 0.078 0.000 0.930 20 K CB -0.153 32.363 32.500 0.028 0.000 0.716 20 K HN 0.484 nan 8.250 nan 0.000 0.444 21 E N 1.479 121.747 120.200 0.112 0.000 2.028 21 E HA -0.139 4.212 4.350 0.001 0.000 0.191 21 E C 1.835 178.565 176.600 0.217 0.000 0.988 21 E CA 1.201 57.679 56.400 0.130 0.000 0.799 21 E CB -0.334 29.434 29.700 0.113 0.000 0.755 21 E HN 0.172 nan 8.360 nan 0.000 0.447 22 L N 0.181 121.559 121.223 0.258 0.000 1.990 22 L HA -0.233 4.107 4.340 0.001 0.000 0.213 22 L C 2.731 179.808 176.870 0.345 0.000 1.072 22 L CA 1.665 56.727 54.840 0.369 0.000 0.755 22 L CB -0.786 41.432 42.059 0.266 0.000 0.889 22 L HN 0.216 nan 8.230 nan 0.000 0.432 23 S N -1.419 114.412 115.700 0.219 0.000 2.359 23 S HA -0.271 4.199 4.470 0.001 0.000 0.224 23 S C 2.098 176.795 174.600 0.162 0.000 1.035 23 S CA 1.457 59.758 58.200 0.167 0.000 1.018 23 S CB -0.362 62.910 63.200 0.119 0.000 0.876 23 S HN 0.514 nan 8.310 nan 0.000 0.448 24 H N 0.996 120.108 119.070 0.070 0.000 2.299 24 H HA -0.048 4.508 4.556 0.001 0.000 0.302 24 H C 2.255 177.575 175.328 -0.012 0.000 1.078 24 H CA 2.118 58.181 56.048 0.025 0.000 1.323 24 H CB -0.393 29.375 29.762 0.009 0.000 1.381 24 H HN 0.342 nan 8.280 nan 0.000 0.498 25 K N 0.218 120.682 120.400 0.106 0.000 2.057 25 K HA -0.128 4.193 4.320 0.001 0.000 0.207 25 K C 1.434 177.775 176.600 -0.431 0.000 1.049 25 K CA 1.789 57.960 56.287 -0.193 0.000 0.931 25 K CB -0.414 31.884 32.500 -0.337 0.000 0.714 25 K HN 0.237 nan 8.250 nan 0.000 0.440 26 F N -0.542 119.425 119.950 0.029 0.000 2.678 26 F HA 0.347 4.874 4.527 0.000 0.000 0.305 26 F C 1.250 177.045 175.800 -0.009 0.000 1.090 26 F CA 0.051 58.060 58.000 0.015 0.000 1.272 26 F CB 0.748 39.769 39.000 0.035 0.000 1.060 26 F HN 0.215 nan 8.300 nan 0.000 0.576 27 G N 2.141 110.991 108.800 0.083 0.000 2.212 27 G HA2 -0.347 3.613 3.960 0.001 0.000 0.267 27 G HA3 -0.347 3.613 3.960 0.001 0.000 0.267 27 G C 0.481 175.422 174.900 0.069 0.000 1.002 27 G CA 0.551 45.672 45.100 0.035 0.000 0.729 27 G HN 0.530 nan 8.290 nan 0.000 0.517 28 I N 0.099 120.737 120.570 0.114 0.000 2.575 28 I HA 0.495 4.665 4.170 0.001 0.000 0.285 28 I C -1.714 174.439 176.117 0.060 0.000 1.085 28 I CA -2.208 59.141 61.300 0.081 0.000 1.403 28 I CB 1.140 39.189 38.000 0.082 0.000 1.409 28 I HN -0.111 nan 8.210 nan 0.000 0.557 29 P HA 0.086 nan 4.420 nan 0.000 0.268 29 P C -0.142 177.177 177.300 0.033 0.000 1.208 29 P CA 0.196 63.313 63.100 0.030 0.000 0.777 29 P CB 0.443 32.154 31.700 0.018 0.000 0.875 30 N N 1.052 119.770 118.700 0.031 0.000 2.149 30 N HA -0.182 4.559 4.740 0.001 0.000 0.188 30 N C 1.411 176.935 175.510 0.023 0.000 1.019 30 N CA 0.965 54.035 53.050 0.033 0.000 0.857 30 N CB -0.550 37.954 38.487 0.029 0.000 0.997 30 N HN 0.289 nan 8.380 nan 0.000 0.426 31 L N -0.050 121.182 121.223 0.015 0.000 2.027 31 L HA -0.057 4.284 4.340 0.001 0.000 0.206 31 L C 1.828 178.698 176.870 0.000 0.000 1.074 31 L CA 1.389 56.233 54.840 0.007 0.000 0.745 31 L CB -0.671 41.391 42.059 0.004 0.000 0.898 31 L HN 0.015 nan 8.230 nan 0.000 0.433 32 V N 0.334 120.248 119.914 0.000 0.000 2.392 32 V HA -0.297 3.824 4.120 0.001 0.000 0.249 32 V C 2.831 178.914 176.094 -0.019 0.000 1.059 32 V CA 1.592 63.885 62.300 -0.011 0.000 1.051 32 V CB -1.767 30.051 31.823 -0.008 0.000 0.658 32 V HN 0.608 nan 8.190 nan 0.000 0.455 33 A N 0.094 122.915 122.820 0.002 0.000 1.877 33 A HA -0.250 4.071 4.320 0.001 0.000 0.216 33 A C 2.444 180.016 177.584 -0.019 0.000 1.186 33 A CA 2.038 54.078 52.037 0.006 0.000 0.620 33 A CB -0.592 18.438 19.000 0.051 0.000 0.822 33 A HN 0.456 nan 8.150 nan 0.000 0.443 34 R N -0.539 119.957 120.500 -0.006 0.000 2.105 34 R HA -0.182 4.158 4.340 0.001 0.000 0.239 34 R C 2.367 178.647 176.300 -0.033 0.000 1.135 34 R CA 1.810 57.904 56.100 -0.011 0.000 0.967 34 R CB -0.250 30.052 30.300 0.003 0.000 0.861 34 R HN 0.722 nan 8.270 nan 0.000 0.442 35 Q N -0.062 119.716 119.800 -0.036 0.000 2.119 35 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 35 Q C 2.145 178.099 176.000 -0.077 0.000 0.972 35 Q CA 1.515 57.292 55.803 -0.044 0.000 0.847 35 Q CB -0.039 28.678 28.738 -0.035 0.000 0.903 35 Q HN 0.406 nan 8.270 nan 0.000 0.433 36 I N -0.024 120.481 120.570 -0.109 0.000 2.163 36 I HA -0.280 3.890 4.170 0.001 0.000 0.243 36 I C 2.112 178.056 176.117 -0.288 0.000 1.085 36 I CA 0.998 62.188 61.300 -0.184 0.000 1.347 36 I CB -0.235 37.641 38.000 -0.206 0.000 1.044 36 I HN 0.059 nan 8.210 nan 0.000 0.408 37 V N 0.979 120.719 119.914 -0.290 0.000 2.427 37 V HA -0.234 3.887 4.120 0.001 0.000 0.248 37 V C 2.063 178.102 176.094 -0.091 0.000 1.051 37 V CA 1.683 63.824 62.300 -0.265 0.000 1.048 37 V CB -0.914 30.849 31.823 -0.099 0.000 0.666 37 V HN 0.447 nan 8.190 nan 0.000 0.456 38 N N 0.627 119.290 118.700 -0.062 0.000 2.223 38 N HA -0.115 4.625 4.740 0.001 0.000 0.185 38 N C 1.880 177.379 175.510 -0.019 0.000 1.016 38 N CA 1.712 54.748 53.050 -0.023 0.000 0.863 38 N CB -0.297 38.178 38.487 -0.019 0.000 0.983 38 N HN 0.450 nan 8.380 nan 0.000 0.429 39 S N -0.456 115.218 115.700 -0.042 0.000 2.603 39 S HA 0.040 4.511 4.470 0.001 0.000 0.220 39 S C 0.870 175.468 174.600 -0.002 0.000 0.967 39 S CA -0.257 57.927 58.200 -0.026 0.000 0.920 39 S CB -0.031 63.145 63.200 -0.041 0.000 0.773 39 S HN 0.384 nan 8.310 nan 0.000 0.529 40 C N 3.001 122.307 119.300 0.010 0.000 2.373 40 C HA 0.701 5.162 4.460 0.001 0.000 0.354 40 C C 1.851 176.910 174.990 0.117 0.000 1.249 40 C CA -0.601 58.477 59.018 0.100 0.000 1.784 40 C CB -0.701 27.173 27.740 0.222 0.000 2.408 40 C HN 0.533 nan 8.230 nan 0.000 0.542 41 A N 4.292 127.175 122.820 0.106 0.000 1.865 41 A HA -0.188 4.133 4.320 0.001 0.000 0.217 41 A C 2.011 179.649 177.584 0.089 0.000 1.191 41 A CA 1.940 54.026 52.037 0.081 0.000 0.623 41 A CB -0.590 18.449 19.000 0.066 0.000 0.826 41 A HN 0.914 nan 8.150 nan 0.000 0.444 42 Q N -0.994 118.880 119.800 0.122 0.000 2.124 42 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 42 Q C 2.020 178.042 176.000 0.037 0.000 0.977 42 Q CA 1.684 57.519 55.803 0.053 0.000 0.850 42 Q CB -0.790 27.941 28.738 -0.012 0.000 0.901 42 Q HN 0.713 nan 8.270 nan 0.000 0.429 43 C N 0.343 119.721 119.300 0.131 0.000 2.472 43 C HA 0.033 4.493 4.460 0.001 0.000 0.278 43 C C 0.741 175.782 174.990 0.086 0.000 1.447 43 C CA -0.549 58.548 59.018 0.131 0.000 1.773 43 C CB -0.774 27.125 27.740 0.264 0.000 1.793 43 C HN 0.400 nan 8.230 nan 0.000 0.544 44 Q N 0.553 120.395 119.800 0.071 0.000 2.364 44 Q HA 0.120 4.460 4.340 0.001 0.000 0.267 44 Q C 0.496 176.520 176.000 0.040 0.000 0.999 44 Q CA 0.765 56.598 55.803 0.051 0.000 0.886 44 Q CB 0.006 28.770 28.738 0.043 0.000 1.243 44 Q HN 0.493 nan 8.270 nan 0.000 0.415 45 Q N 0.341 120.165 119.800 0.039 0.000 2.475 45 Q HA -0.269 4.072 4.340 0.001 0.000 0.280 45 Q C -0.945 175.080 176.000 0.042 0.000 1.234 45 Q CA 1.004 56.829 55.803 0.037 0.000 0.873 45 Q CB -0.827 27.929 28.738 0.029 0.000 1.256 45 Q HN 0.405 nan 8.270 nan 0.000 0.475 46 K N -0.853 119.577 120.400 0.049 0.000 2.422 46 K HA 0.618 4.938 4.320 0.001 0.000 0.251 46 K C 0.040 176.689 176.600 0.082 0.000 0.933 46 K CA -0.165 56.155 56.287 0.055 0.000 0.798 46 K CB 1.861 34.376 32.500 0.026 0.000 1.238 46 K HN 0.148 nan 8.250 nan 0.000 0.428 47 G N 0.510 109.382 108.800 0.119 0.000 2.504 47 G HA2 0.469 4.430 3.960 0.001 0.000 0.288 47 G HA3 0.469 4.430 3.960 0.001 0.000 0.288 47 G C -0.490 174.498 174.900 0.147 0.000 1.182 47 G CA -0.385 44.801 45.100 0.142 0.000 0.894 47 G HN 0.656 nan 8.290 nan 0.000 0.521 48 E N -0.891 119.374 120.200 0.108 0.000 2.373 48 E HA 0.611 4.961 4.350 0.001 0.000 0.263 48 E C 0.645 177.208 176.600 -0.062 0.000 1.073 48 E CA -0.148 56.282 56.400 0.049 0.000 0.894 48 E CB 0.876 30.611 29.700 0.059 0.000 1.008 48 E HN 1.216 nan 8.360 nan 0.000 0.420 49 A N 0.537 123.196 122.820 -0.268 0.000 2.249 49 A HA 0.680 5.001 4.320 0.001 0.000 0.281 49 A C 0.661 177.845 177.584 -0.666 0.000 1.127 49 A CA 0.159 51.736 52.037 -0.767 0.000 0.833 49 A CB -0.019 18.616 19.000 -0.609 0.000 1.140 49 A HN 1.371 nan 8.150 nan 0.000 0.502 50 I N -3.333 116.814 120.570 -0.704 0.000 2.566 50 I HA 0.671 4.841 4.170 0.001 0.000 0.303 50 I C 0.161 175.967 176.117 -0.518 0.000 0.983 50 I CA -0.359 60.689 61.300 -0.420 0.000 1.235 50 I CB 1.284 39.153 38.000 -0.218 0.000 1.386 50 I HN 0.755 nan 8.210 nan 0.000 0.494 51 H N 2.931 121.931 119.070 -0.117 0.000 2.772 51 H HA 0.513 5.069 4.556 0.001 0.000 0.222 51 H C 0.437 175.706 175.328 -0.099 0.000 1.135 51 H CA 0.370 56.356 56.048 -0.104 0.000 1.513 51 H CB 0.196 29.904 29.762 -0.090 0.000 1.377 51 H HN 0.735 nan 8.280 nan 0.000 0.524 52 G N -0.449 108.384 108.800 0.055 0.000 2.644 52 G HA2 0.473 4.434 3.960 0.001 0.000 0.300 52 G HA3 0.473 4.434 3.960 0.001 0.000 0.300 52 G C -0.844 174.028 174.900 -0.047 0.000 1.395 52 G CA -0.280 44.806 45.100 -0.023 0.000 0.964 52 G HN 0.531 nan 8.290 nan 0.000 0.511 53 Q N 1.715 121.468 119.800 -0.080 0.000 2.844 53 Q HA 0.430 4.770 4.340 0.001 0.000 0.235 53 Q C 0.980 176.922 176.000 -0.098 0.000 1.336 53 Q CA -0.165 55.588 55.803 -0.084 0.000 1.026 53 Q CB 0.228 28.909 28.738 -0.094 0.000 1.513 53 Q HN 1.843 nan 8.270 nan 0.000 0.577 54 V N -1.475 118.393 119.914 -0.076 0.000 2.588 54 V HA 0.427 4.547 4.120 0.001 0.000 0.329 54 V C 0.619 176.671 176.094 -0.070 0.000 1.688 54 V CA 1.021 63.277 62.300 -0.074 0.000 1.686 54 V CB -1.410 30.379 31.823 -0.056 0.000 1.383 54 V HN 0.775 nan 8.190 nan 0.000 0.492 55 N N 0.262 118.912 118.700 -0.083 0.000 2.008 55 N HA 0.641 5.382 4.740 0.001 0.000 0.228 55 N C 0.788 176.242 175.510 -0.094 0.000 1.375 55 N CA 0.381 53.386 53.050 -0.076 0.000 0.856 55 N CB 0.483 38.931 38.487 -0.065 0.000 1.096 55 N HN 1.111 nan 8.380 nan 0.000 0.489 56 A N 0.414 123.161 122.820 -0.121 0.000 2.332 56 A HA 0.644 4.964 4.320 0.001 0.000 0.258 56 A C 0.717 178.217 177.584 -0.140 0.000 1.087 56 A CA 0.596 52.544 52.037 -0.149 0.000 0.802 56 A CB -0.399 18.482 19.000 -0.198 0.000 1.042 56 A HN 0.990 nan 8.150 nan 0.000 0.489 57 E N 0.152 120.275 120.200 -0.130 0.000 2.373 57 E HA 0.372 4.722 4.350 0.001 0.000 0.263 57 E C 0.769 177.330 176.600 -0.065 0.000 1.073 57 E CA 0.054 56.405 56.400 -0.082 0.000 0.894 57 E CB 0.310 29.972 29.700 -0.064 0.000 1.008 57 E HN 1.410 nan 8.360 nan 0.000 0.420 58 L N 1.645 122.870 121.223 0.004 0.000 2.187 58 L HA 0.059 4.399 4.340 0.001 0.000 0.213 58 L C 2.027 179.018 176.870 0.202 0.000 1.100 58 L CA 2.793 57.693 54.840 0.100 0.000 0.765 58 L CB -0.237 41.870 42.059 0.079 0.000 0.904 58 L HN 0.675 nan 8.230 nan 0.000 0.437 59 G N -1.577 107.314 108.800 0.151 0.000 3.284 59 G HA2 0.076 4.036 3.960 0.001 0.000 0.236 59 G HA3 0.076 4.036 3.960 0.001 0.000 0.236 59 G C 0.222 175.313 174.900 0.317 0.000 1.158 59 G CA 0.125 45.382 45.100 0.262 0.000 0.774 59 G HN 0.330 nan 8.290 nan 0.000 0.545 60 T N 1.213 115.834 114.554 0.112 0.000 2.728 60 T HA 0.382 4.733 4.350 0.001 0.000 0.296 60 T C -1.098 173.575 174.700 -0.044 0.000 0.940 60 T CA -0.057 62.099 62.100 0.094 0.000 1.013 60 T CB 0.753 69.589 68.868 -0.053 0.000 0.912 60 T HN 0.266 nan 8.240 nan 0.000 0.484 61 W N 1.824 123.179 121.300 0.091 0.000 2.844 61 W HA 0.526 5.186 4.660 0.000 0.000 0.340 61 W C 0.001 176.564 176.519 0.073 0.000 1.093 61 W CA -0.864 56.528 57.345 0.078 0.000 1.212 61 W CB 1.425 30.944 29.460 0.099 0.000 1.422 61 W HN 0.441 nan 8.180 nan 0.000 0.515 62 Q N 2.520 122.498 119.800 0.296 0.000 2.377 62 Q HA 0.714 5.054 4.340 0.001 0.000 0.271 62 Q C -1.029 175.092 176.000 0.201 0.000 1.077 62 Q CA -1.161 54.764 55.803 0.205 0.000 0.820 62 Q CB 3.210 32.052 28.738 0.174 0.000 1.347 62 Q HN 0.506 nan 8.270 nan 0.000 0.444 63 M N 1.680 121.318 119.600 0.063 0.000 2.457 63 M HA 0.478 4.958 4.480 0.001 0.000 0.300 63 M C -2.009 174.215 176.300 -0.125 0.000 1.141 63 M CA -0.305 55.038 55.300 0.073 0.000 0.901 63 M CB 2.096 34.772 32.600 0.127 0.000 1.687 63 M HN 0.692 nan 8.290 nan 0.000 0.449 64 D N 1.607 122.076 120.400 0.114 0.000 2.665 64 D HA 0.562 5.203 4.640 0.001 0.000 0.287 64 D C -1.976 174.503 176.300 0.298 0.000 1.266 64 D CA -0.151 53.970 54.000 0.202 0.000 0.830 64 D CB 2.279 43.145 40.800 0.111 0.000 1.356 64 D HN 0.737 nan 8.370 nan 0.000 0.437 65 C N 0.363 119.819 119.300 0.260 0.000 2.455 65 C HA 0.876 5.337 4.460 0.001 0.000 0.320 65 C C -0.085 174.867 174.990 -0.062 0.000 1.226 65 C CA -0.373 58.668 59.018 0.038 0.000 1.569 65 C CB 1.169 28.891 27.740 -0.031 0.000 2.200 65 C HN 0.518 nan 8.230 nan 0.000 0.491 66 T N 0.932 115.371 114.554 -0.192 0.000 2.906 66 T HA 0.620 4.970 4.350 0.001 0.000 0.295 66 T C -1.445 173.027 174.700 -0.379 0.000 1.075 66 T CA -0.349 61.654 62.100 -0.163 0.000 1.005 66 T CB 0.816 69.671 68.868 -0.023 0.000 1.136 66 T HN 0.791 nan 8.240 nan 0.000 0.498 67 H N 1.273 120.351 119.070 0.014 0.000 2.622 67 H HA 0.782 5.339 4.556 0.001 0.000 0.363 67 H C -0.744 174.586 175.328 0.002 0.000 1.151 67 H CA -0.776 55.275 56.048 0.004 0.000 1.184 67 H CB 1.626 31.390 29.762 0.004 0.000 1.643 67 H HN 0.344 nan 8.280 nan 0.000 0.531 68 L N 1.900 123.185 121.223 0.102 0.000 2.562 68 L HA 0.221 4.562 4.340 0.001 0.000 0.266 68 L C -0.655 176.242 176.870 0.044 0.000 0.949 68 L CA -0.484 54.389 54.840 0.055 0.000 0.879 68 L CB 1.323 43.395 42.059 0.022 0.000 1.278 68 L HN 0.935 nan 8.230 nan 0.000 0.404 69 E N 3.175 123.396 120.200 0.036 0.000 2.269 69 E HA -0.263 4.088 4.350 0.001 0.000 0.223 69 E C 0.950 177.567 176.600 0.028 0.000 1.244 69 E CA 0.726 57.140 56.400 0.024 0.000 0.713 69 E CB -1.141 28.569 29.700 0.016 0.000 1.178 69 E HN 1.151 nan 8.360 nan 0.000 0.370 70 G N -0.340 108.484 108.800 0.040 0.000 2.166 70 G HA2 -0.377 3.584 3.960 0.001 0.000 0.260 70 G HA3 -0.377 3.584 3.960 0.001 0.000 0.260 70 G C 0.172 175.105 174.900 0.054 0.000 0.986 70 G CA 1.044 46.169 45.100 0.041 0.000 0.683 70 G HN 0.206 nan 8.290 nan 0.000 0.527 71 K N -0.270 120.164 120.400 0.057 0.000 2.156 71 K HA 0.752 5.073 4.320 0.001 0.000 0.254 71 K C 0.408 177.030 176.600 0.037 0.000 0.950 71 K CA -0.761 55.548 56.287 0.037 0.000 0.849 71 K CB 1.122 33.629 32.500 0.012 0.000 1.100 71 K HN 0.188 nan 8.250 nan 0.000 0.434 72 I N 4.276 124.843 120.570 -0.005 0.000 2.304 72 I HA 0.314 4.485 4.170 0.001 0.000 0.291 72 I C -0.302 175.727 176.117 -0.147 0.000 1.018 72 I CA -0.390 60.846 61.300 -0.106 0.000 1.260 72 I CB 0.604 38.557 38.000 -0.079 0.000 1.390 72 I HN 0.317 nan 8.210 nan 0.000 0.475 73 I N 7.364 127.816 120.570 -0.196 0.000 2.339 73 I HA 0.383 4.553 4.170 0.001 0.000 0.290 73 I C -0.126 175.874 176.117 -0.196 0.000 0.994 73 I CA -0.493 60.709 61.300 -0.163 0.000 1.191 73 I CB 1.794 39.732 38.000 -0.104 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.296 127.706 120.570 -0.267 0.000 2.396 74 I HA 0.459 4.629 4.170 0.001 0.000 0.292 74 I C -0.853 175.100 176.117 -0.273 0.000 0.999 74 I CA -0.401 60.706 61.300 -0.321 0.000 1.310 74 I CB 1.182 38.833 38.000 -0.581 0.000 1.404 74 I HN 0.245 nan 8.210 nan 0.000 0.496 75 V N 6.869 126.778 119.914 -0.008 0.000 2.709 75 V HA 0.765 4.885 4.120 0.001 0.000 0.308 75 V C -0.413 175.888 176.094 0.345 0.000 1.062 75 V CA -0.563 61.830 62.300 0.156 0.000 0.901 75 V CB 1.595 33.483 31.823 0.108 0.000 1.003 75 V HN 0.823 nan 8.190 nan 0.000 0.425 76 A N 4.040 127.139 122.820 0.465 0.000 2.356 76 A HA 0.916 5.237 4.320 0.001 0.000 0.310 76 A C -1.140 176.735 177.584 0.485 0.000 1.075 76 A CA -0.569 51.777 52.037 0.514 0.000 0.746 76 A CB 1.843 21.176 19.000 0.556 0.000 1.221 76 A HN 0.739 nan 8.150 nan 0.000 0.443 77 V N 3.079 123.226 119.914 0.389 0.000 2.448 77 V HA 0.303 4.423 4.120 0.001 0.000 0.295 77 V C 0.130 176.154 176.094 -0.117 0.000 1.025 77 V CA -0.612 61.778 62.300 0.151 0.000 0.859 77 V CB 1.576 33.425 31.823 0.045 0.000 0.988 77 V HN 0.959 nan 8.190 nan 0.000 0.431 78 H N 4.138 122.766 119.070 -0.737 0.000 3.089 78 H HA 0.186 4.743 4.556 0.001 0.000 0.262 78 H C 0.790 175.758 175.328 -0.599 0.000 1.160 78 H CA -0.143 55.111 56.048 -1.323 0.000 1.482 78 H CB 1.479 30.262 29.762 -1.632 0.000 1.511 78 H HN 0.540 nan 8.280 nan 0.000 0.483 79 V N 5.311 124.784 119.914 -0.734 0.000 2.282 79 V HA -0.344 3.776 4.120 0.001 0.000 0.249 79 V C 2.670 178.496 176.094 -0.447 0.000 1.057 79 V CA 2.211 64.248 62.300 -0.438 0.000 1.032 79 V CB -1.013 30.636 31.823 -0.290 0.000 0.645 79 V HN 0.863 nan 8.190 nan 0.000 0.447 80 A N -0.027 122.386 122.820 -0.677 0.000 2.019 80 A HA -0.153 4.167 4.320 0.001 0.000 0.219 80 A C 2.368 179.820 177.584 -0.220 0.000 1.164 80 A CA 2.277 54.074 52.037 -0.400 0.000 0.644 80 A CB -0.354 18.426 19.000 -0.367 0.000 0.805 80 A HN 0.730 nan 8.150 nan 0.000 0.449 81 S N -3.863 111.731 115.700 -0.178 0.000 2.593 81 S HA 0.422 4.892 4.470 0.001 0.000 0.235 81 S C 1.387 175.967 174.600 -0.033 0.000 1.059 81 S CA 1.162 59.352 58.200 -0.017 0.000 0.953 81 S CB 0.106 63.356 63.200 0.085 0.000 0.897 81 S HN 1.899 nan 8.310 nan 0.000 0.507 82 G N 1.209 109.956 108.800 -0.089 0.000 2.148 82 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 82 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 82 G C -0.121 174.732 174.900 -0.078 0.000 0.981 82 G CA 0.127 45.163 45.100 -0.106 0.000 0.670 82 G HN 0.686 nan 8.290 nan 0.000 0.528 83 F N 1.921 121.751 119.950 -0.200 0.000 2.529 83 F HA 0.571 5.098 4.527 0.000 0.000 0.365 83 F C 0.868 176.597 175.800 -0.118 0.000 1.102 83 F CA -0.052 57.824 58.000 -0.208 0.000 1.271 83 F CB 0.356 39.151 39.000 -0.341 0.000 1.120 83 F HN 0.381 nan 8.300 nan 0.000 0.579 84 I N 2.877 123.130 120.570 -0.528 0.000 2.740 84 I HA 0.602 4.772 4.170 0.001 0.000 0.303 84 I C -1.400 174.639 176.117 -0.130 0.000 1.044 84 I CA -0.784 60.423 61.300 -0.154 0.000 1.064 84 I CB 2.305 40.263 38.000 -0.070 0.000 1.249 84 I HN 0.420 nan 8.210 nan 0.000 0.433 85 E N 3.643 123.988 120.200 0.241 0.000 2.248 85 E HA 0.763 5.113 4.350 0.001 0.000 0.267 85 E C -1.244 175.599 176.600 0.406 0.000 0.877 85 E CA -0.958 55.649 56.400 0.346 0.000 0.759 85 E CB 2.470 32.449 29.700 0.464 0.000 1.182 85 E HN 0.896 nan 8.360 nan 0.000 0.418 86 A N 2.532 125.540 122.820 0.313 0.000 2.572 86 A HA 0.709 5.029 4.320 0.001 0.000 0.295 86 A C -1.143 176.504 177.584 0.105 0.000 1.072 86 A CA -0.591 51.549 52.037 0.171 0.000 0.691 86 A CB 2.254 21.302 19.000 0.081 0.000 1.291 86 A HN 0.606 nan 8.150 nan 0.000 0.404 87 E N 0.467 120.621 120.200 -0.076 0.000 2.380 87 E HA 0.487 4.837 4.350 0.001 0.000 0.281 87 E C -1.834 174.683 176.600 -0.138 0.000 0.999 87 E CA -0.607 55.753 56.400 -0.067 0.000 0.800 87 E CB 2.097 31.778 29.700 -0.031 0.000 1.228 87 E HN 0.522 nan 8.360 nan 0.000 0.436 88 V N 4.791 124.663 119.914 -0.070 0.000 2.488 88 V HA 0.310 4.430 4.120 0.001 0.000 0.277 88 V C 0.379 176.427 176.094 -0.076 0.000 1.046 88 V CA -0.169 62.087 62.300 -0.073 0.000 0.986 88 V CB 0.426 32.228 31.823 -0.034 0.000 0.989 88 V HN 0.457 nan 8.190 nan 0.000 0.475 89 I N 4.050 124.562 120.570 -0.096 0.000 2.493 89 I HA 0.542 4.712 4.170 0.001 0.000 0.298 89 I C -1.516 174.573 176.117 -0.047 0.000 0.998 89 I CA -2.303 58.952 61.300 -0.075 0.000 1.137 89 I CB 1.948 39.885 38.000 -0.105 0.000 1.310 89 I HN 0.326 nan 8.210 nan 0.000 0.445 90 P HA -0.116 nan 4.420 nan 0.000 0.214 90 P C -0.088 177.202 177.300 -0.016 0.000 1.163 90 P CA 1.608 64.697 63.100 -0.017 0.000 0.883 90 P CB 0.159 31.852 31.700 -0.012 0.000 0.788 91 Q N -1.529 118.257 119.800 -0.024 0.000 2.433 91 Q HA 0.355 4.695 4.340 0.001 0.000 0.279 91 Q C -0.269 175.705 176.000 -0.043 0.000 1.105 91 Q CA -0.531 55.259 55.803 -0.023 0.000 0.815 91 Q CB 1.304 30.030 28.738 -0.020 0.000 1.403 91 Q HN -0.046 nan 8.270 nan 0.000 0.435 92 E N 0.905 121.082 120.200 -0.038 0.000 2.705 92 E HA 0.084 4.434 4.350 0.001 0.000 0.272 92 E C -0.689 175.849 176.600 -0.103 0.000 1.528 92 E CA -0.248 56.107 56.400 -0.075 0.000 1.750 92 E CB -0.064 29.620 29.700 -0.027 0.000 1.439 92 E HN 0.564 nan 8.360 nan 0.000 0.449 93 S N -1.770 113.879 115.700 -0.085 0.000 2.632 93 S HA 0.344 4.815 4.470 0.001 0.000 0.271 93 S C 1.417 175.962 174.600 -0.093 0.000 1.260 93 S CA -0.431 57.724 58.200 -0.076 0.000 1.010 93 S CB 1.707 64.880 63.200 -0.045 0.000 0.965 93 S HN 0.217 nan 8.310 nan 0.000 0.534 94 G N 1.039 109.794 108.800 -0.075 0.000 2.440 94 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 94 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 94 G C 1.429 176.318 174.900 -0.018 0.000 1.154 94 G CA 0.917 45.984 45.100 -0.055 0.000 0.767 94 G HN 0.852 nan 8.290 nan 0.000 0.552 95 R N -0.456 120.036 120.500 -0.014 0.000 2.070 95 R HA -0.094 4.247 4.340 0.001 0.000 0.233 95 R C 2.640 178.949 176.300 0.015 0.000 1.137 95 R CA 1.572 57.674 56.100 0.003 0.000 0.945 95 R CB -0.339 29.959 30.300 -0.004 0.000 0.845 95 R HN 0.192 nan 8.270 nan 0.000 0.430 96 Q N 0.089 119.890 119.800 0.000 0.000 2.112 96 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 96 Q C 2.110 178.143 176.000 0.055 0.000 0.987 96 Q CA 2.428 58.238 55.803 0.012 0.000 0.858 96 Q CB -0.641 28.082 28.738 -0.025 0.000 0.905 96 Q HN 0.459 nan 8.270 nan 0.000 0.420 97 T N 1.145 115.717 114.554 0.030 0.000 2.674 97 T HA -0.128 4.222 4.350 0.001 0.000 0.265 97 T C 1.851 176.661 174.700 0.184 0.000 1.039 97 T CA 1.658 63.823 62.100 0.108 0.000 1.150 97 T CB -0.409 68.456 68.868 -0.006 0.000 0.864 97 T HN 0.447 nan 8.240 nan 0.000 0.427 98 A N 1.663 124.554 122.820 0.117 0.000 1.917 98 A HA -0.082 4.238 4.320 0.001 0.000 0.219 98 A C 2.228 179.869 177.584 0.095 0.000 1.182 98 A CA 1.258 53.360 52.037 0.108 0.000 0.633 98 A CB -0.829 18.214 19.000 0.072 0.000 0.819 98 A HN 0.321 nan 8.150 nan 0.000 0.448 99 L N -1.861 119.418 121.223 0.093 0.000 2.017 99 L HA -0.126 4.214 4.340 0.001 0.000 0.208 99 L C 2.353 179.301 176.870 0.131 0.000 1.073 99 L CA 1.880 56.770 54.840 0.084 0.000 0.745 99 L CB -1.733 40.371 42.059 0.076 0.000 0.894 99 L HN 0.515 nan 8.230 nan 0.000 0.432 100 F N 0.006 119.974 119.950 0.030 0.000 2.095 100 F HA -0.251 4.277 4.527 0.001 0.000 0.298 100 F C 2.505 178.329 175.800 0.039 0.000 1.104 100 F CA 1.337 59.362 58.000 0.043 0.000 1.232 100 F CB -0.419 38.620 39.000 0.066 0.000 0.987 100 F HN -0.033 nan 8.300 nan 0.000 0.475 101 L N -0.334 120.904 121.223 0.025 0.000 2.012 101 L HA -0.268 4.072 4.340 0.001 0.000 0.210 101 L C 2.481 179.278 176.870 -0.122 0.000 1.073 101 L CA 1.663 56.453 54.840 -0.083 0.000 0.748 101 L CB -0.600 41.494 42.059 0.058 0.000 0.891 101 L HN 0.255 nan 8.230 nan 0.000 0.431 102 L N -0.390 120.806 121.223 -0.045 0.000 2.079 102 L HA -0.277 4.063 4.340 0.001 0.000 0.210 102 L C 2.688 179.506 176.870 -0.086 0.000 1.081 102 L CA 1.418 56.234 54.840 -0.040 0.000 0.752 102 L CB -0.368 41.675 42.059 -0.028 0.000 0.896 102 L HN 0.274 nan 8.230 nan 0.000 0.433 103 K N -0.386 119.944 120.400 -0.117 0.000 2.002 103 K HA -0.219 4.101 4.320 0.001 0.000 0.209 103 K C 2.040 178.510 176.600 -0.217 0.000 1.048 103 K CA 1.184 57.389 56.287 -0.136 0.000 0.930 103 K CB -0.368 32.073 32.500 -0.098 0.000 0.714 103 K HN 0.065 nan 8.250 nan 0.000 0.438 104 L N 1.252 122.270 121.223 -0.341 0.000 1.990 104 L HA -0.207 4.133 4.340 0.001 0.000 0.213 104 L C 2.285 178.986 176.870 -0.282 0.000 1.072 104 L CA 1.935 56.555 54.840 -0.367 0.000 0.755 104 L CB -0.651 41.059 42.059 -0.582 0.000 0.889 104 L HN 0.192 nan 8.230 nan 0.000 0.432 105 A N -1.711 120.975 122.820 -0.224 0.000 2.121 105 A HA -0.134 4.186 4.320 0.001 0.000 0.218 105 A C 2.322 179.840 177.584 -0.109 0.000 1.154 105 A CA 1.391 53.346 52.037 -0.136 0.000 0.679 105 A CB -0.790 18.176 19.000 -0.056 0.000 0.795 105 A HN 0.601 nan 8.150 nan 0.000 0.458 106 S N -1.294 114.323 115.700 -0.140 0.000 2.562 106 S HA 0.086 4.557 4.470 0.001 0.000 0.221 106 S C 1.608 176.067 174.600 -0.236 0.000 0.975 106 S CA 0.537 58.659 58.200 -0.131 0.000 0.918 106 S CB -0.049 63.091 63.200 -0.100 0.000 0.772 106 S HN 0.646 nan 8.310 nan 0.000 0.531 107 R N -1.179 119.086 120.500 -0.391 0.000 2.243 107 R HA 0.331 4.671 4.340 0.001 0.000 0.193 107 R C -0.526 175.348 176.300 -0.710 0.000 0.933 107 R CA 0.094 55.761 56.100 -0.722 0.000 1.105 107 R CB 0.302 29.864 30.300 -1.230 0.000 1.169 107 R HN 0.406 nan 8.270 nan 0.000 0.599 108 W N 2.821 124.057 121.300 -0.107 0.000 2.689 108 W HA 0.426 5.087 4.660 0.000 0.000 0.340 108 W C -2.206 174.292 176.519 -0.035 0.000 1.060 108 W CA -2.629 54.684 57.345 -0.054 0.000 1.218 108 W CB 0.709 30.170 29.460 0.002 0.000 1.410 108 W HN -0.189 nan 8.180 nan 0.000 0.528 109 P HA 0.188 nan 4.420 nan 0.000 0.271 109 P C -0.616 176.853 177.300 0.283 0.000 1.226 109 P CA 0.494 63.717 63.100 0.206 0.000 0.765 109 P CB 0.942 32.750 31.700 0.179 0.000 0.835 110 I N 2.637 123.303 120.570 0.161 0.000 2.439 110 I HA 0.175 4.345 4.170 0.001 0.000 0.285 110 I C 1.005 177.207 176.117 0.143 0.000 1.021 110 I CA -0.420 60.991 61.300 0.184 0.000 1.091 110 I CB 2.045 40.047 38.000 0.004 0.000 1.242 110 I HN 0.206 nan 8.210 nan 0.000 0.439 111 T N 2.343 117.016 114.554 0.198 0.000 3.004 111 T HA 0.015 4.366 4.350 0.001 0.000 0.243 111 T C -0.006 174.800 174.700 0.176 0.000 1.020 111 T CA 0.925 63.113 62.100 0.146 0.000 1.145 111 T CB 0.007 68.957 68.868 0.137 0.000 0.876 111 T HN 0.590 nan 8.240 nan 0.000 0.449 112 H N 0.116 119.249 119.070 0.105 0.000 2.782 112 H HA 0.630 5.187 4.556 0.001 0.000 0.347 112 H C -1.605 173.791 175.328 0.114 0.000 1.038 112 H CA -0.792 55.299 56.048 0.072 0.000 1.255 112 H CB 0.881 30.666 29.762 0.038 0.000 1.623 112 H HN 0.049 nan 8.280 nan 0.000 0.525 113 L N 5.617 126.615 121.223 -0.375 0.000 2.343 113 L HA 0.371 4.712 4.340 0.001 0.000 0.278 113 L C -1.318 175.311 176.870 -0.402 0.000 0.996 113 L CA -0.753 53.958 54.840 -0.216 0.000 0.831 113 L CB 0.872 42.862 42.059 -0.115 0.000 1.232 113 L HN 0.843 nan 8.230 nan 0.000 0.413 114 H N 2.645 121.538 119.070 -0.295 0.000 2.505 114 H HA 0.613 5.169 4.556 0.001 0.000 0.338 114 H C -0.438 174.784 175.328 -0.177 0.000 1.057 114 H CA -0.044 55.839 56.048 -0.274 0.000 1.202 114 H CB 1.545 31.264 29.762 -0.073 0.000 1.466 114 H HN 0.685 nan 8.280 nan 0.000 0.499 115 T N 0.901 115.119 114.554 -0.560 0.000 2.804 115 T HA 0.379 4.729 4.350 0.001 0.000 0.290 115 T C -0.211 174.340 174.700 -0.248 0.000 1.099 115 T CA -0.988 60.852 62.100 -0.433 0.000 1.011 115 T CB 1.462 69.871 68.868 -0.766 0.000 1.291 115 T HN 0.536 nan 8.240 nan 0.000 0.523 116 D N 0.173 120.531 120.400 -0.069 0.000 2.376 116 D HA 0.196 4.836 4.640 0.001 0.000 0.268 116 D C 0.325 176.749 176.300 0.208 0.000 1.252 116 D CA -0.604 53.468 54.000 0.120 0.000 1.041 116 D CB -0.171 40.733 40.800 0.173 0.000 1.109 116 D HN 0.610 nan 8.370 nan 0.000 0.552 117 N N -1.875 116.940 118.700 0.192 0.000 2.314 117 N HA 0.241 4.981 4.740 0.001 0.000 0.200 117 N C 0.312 175.900 175.510 0.130 0.000 1.135 117 N CA -0.075 53.054 53.050 0.131 0.000 0.835 117 N CB 0.499 39.025 38.487 0.065 0.000 0.989 117 N HN 0.536 nan 8.380 nan 0.000 0.478 118 G N 0.327 109.284 108.800 0.261 0.000 2.187 118 G HA2 0.100 4.060 3.960 0.001 0.000 0.239 118 G HA3 0.100 4.060 3.960 0.001 0.000 0.239 118 G C 1.201 176.139 174.900 0.064 0.000 1.200 118 G CA 0.160 45.371 45.100 0.186 0.000 0.888 118 G HN 0.266 nan 8.290 nan 0.000 0.482 119 A N 3.088 125.900 122.820 -0.014 0.000 1.940 119 A HA -0.264 4.056 4.320 0.001 0.000 0.221 119 A C 2.418 179.953 177.584 -0.081 0.000 1.190 119 A CA 2.222 54.227 52.037 -0.052 0.000 0.647 119 A CB -0.455 18.516 19.000 -0.049 0.000 0.821 119 A HN 0.879 nan 8.150 nan 0.000 0.457 120 N N -0.799 117.802 118.700 -0.164 0.000 2.223 120 N HA -0.149 4.591 4.740 0.001 0.000 0.185 120 N C 1.362 176.762 175.510 -0.183 0.000 1.016 120 N CA 1.819 54.725 53.050 -0.240 0.000 0.863 120 N CB -0.767 37.471 38.487 -0.416 0.000 0.983 120 N HN 0.437 nan 8.380 nan 0.000 0.429 121 F N 1.638 121.633 119.950 0.075 0.000 2.293 121 F HA 0.061 4.589 4.527 0.001 0.000 0.297 121 F C 2.510 178.414 175.800 0.173 0.000 1.089 121 F CA 1.387 59.485 58.000 0.163 0.000 1.377 121 F CB -0.964 38.170 39.000 0.223 0.000 1.051 121 F HN 0.179 nan 8.300 nan 0.000 0.511 122 T N -2.417 112.181 114.554 0.074 0.000 3.129 122 T HA 0.082 4.432 4.350 0.001 0.000 0.251 122 T C 1.002 175.645 174.700 -0.095 0.000 1.117 122 T CA 0.240 62.168 62.100 -0.287 0.000 1.034 122 T CB -0.913 67.646 68.868 -0.514 0.000 0.968 122 T HN 0.161 nan 8.240 nan 0.000 0.526 123 S N 0.718 116.416 115.700 -0.003 0.000 2.587 123 S HA 0.082 4.553 4.470 0.001 0.000 0.260 123 S C 1.318 175.939 174.600 0.034 0.000 1.353 123 S CA -0.263 57.937 58.200 -0.000 0.000 0.995 123 S CB 0.986 64.184 63.200 -0.003 0.000 0.912 123 S HN 0.266 nan 8.310 nan 0.000 0.568 124 Q N 0.728 120.540 119.800 0.020 0.000 2.049 124 Q HA -0.046 4.294 4.340 0.001 0.000 0.198 124 Q C 1.843 177.875 176.000 0.053 0.000 0.971 124 Q CA 2.137 57.958 55.803 0.031 0.000 0.833 124 Q CB -0.623 28.120 28.738 0.008 0.000 0.896 124 Q HN 0.890 nan 8.270 nan 0.000 0.434 125 E N -0.771 119.455 120.200 0.044 0.000 2.097 125 E HA -0.166 4.184 4.350 0.001 0.000 0.196 125 E C 1.946 178.600 176.600 0.090 0.000 1.000 125 E CA 1.611 58.043 56.400 0.052 0.000 0.804 125 E CB -0.284 29.436 29.700 0.033 0.000 0.740 125 E HN 0.189 nan 8.360 nan 0.000 0.454 126 V N 0.983 120.964 119.914 0.111 0.000 2.307 126 V HA -0.246 3.874 4.120 0.001 0.000 0.245 126 V C 2.049 178.255 176.094 0.187 0.000 1.045 126 V CA 1.680 64.076 62.300 0.160 0.000 1.024 126 V CB -0.391 31.555 31.823 0.207 0.000 0.651 126 V HN 0.207 nan 8.190 nan 0.000 0.449 127 K N -0.817 119.694 120.400 0.185 0.000 2.074 127 K HA -0.219 4.101 4.320 0.001 0.000 0.209 127 K C 2.234 178.974 176.600 0.233 0.000 1.048 127 K CA 1.528 57.938 56.287 0.204 0.000 0.926 127 K CB -0.275 32.322 32.500 0.161 0.000 0.713 127 K HN 0.277 nan 8.250 nan 0.000 0.444 128 M N 0.455 120.174 119.600 0.199 0.000 2.065 128 M HA -0.151 4.329 4.480 0.001 0.000 0.259 128 M C 2.368 178.888 176.300 0.367 0.000 1.069 128 M CA 1.410 56.866 55.300 0.259 0.000 1.110 128 M CB -0.957 31.735 32.600 0.154 0.000 1.328 128 M HN -0.064 nan 8.290 nan 0.000 0.405 129 V N 0.523 120.587 119.914 0.250 0.000 2.287 129 V HA -0.285 3.835 4.120 0.001 0.000 0.248 129 V C 2.687 178.941 176.094 0.267 0.000 1.053 129 V CA 1.967 64.412 62.300 0.242 0.000 1.027 129 V CB -1.460 30.452 31.823 0.149 0.000 0.646 129 V HN 0.523 nan 8.190 nan 0.000 0.447 130 A N -0.843 122.112 122.820 0.225 0.000 1.883 130 A HA -0.315 4.006 4.320 0.001 0.000 0.217 130 A C 1.970 179.672 177.584 0.196 0.000 1.186 130 A CA 2.264 54.407 52.037 0.176 0.000 0.624 130 A CB -1.008 18.088 19.000 0.160 0.000 0.822 130 A HN 0.779 nan 8.150 nan 0.000 0.444 131 W N -0.980 120.393 121.300 0.122 0.000 2.355 131 W HA -0.171 4.489 4.660 0.001 0.000 0.309 131 W C 2.018 178.614 176.519 0.128 0.000 1.206 131 W CA 1.777 59.187 57.345 0.109 0.000 1.284 131 W CB -0.593 28.935 29.460 0.112 0.000 1.145 131 W HN 0.464 nan 8.180 nan 0.000 0.502 132 W N 0.689 121.916 121.300 -0.121 0.000 2.355 132 W HA -0.153 4.508 4.660 0.000 0.000 0.309 132 W C 1.991 178.285 176.519 -0.376 0.000 1.206 132 W CA 2.368 59.455 57.345 -0.430 0.000 1.284 132 W CB -0.648 28.793 29.460 -0.031 0.000 1.145 132 W HN -0.163 nan 8.180 nan 0.000 0.502 133 I N 0.701 121.238 120.570 -0.055 0.000 2.761 133 I HA 0.129 4.300 4.170 0.001 0.000 0.261 133 I C 1.580 177.546 176.117 -0.252 0.000 1.198 133 I CA 1.485 62.676 61.300 -0.183 0.000 1.482 133 I CB -0.716 37.304 38.000 0.033 0.000 1.100 133 I HN 0.197 nan 8.210 nan 0.000 0.445 134 G N 1.716 110.376 108.800 -0.232 0.000 2.452 134 G HA2 -0.217 3.744 3.960 0.001 0.000 0.275 134 G HA3 -0.217 3.744 3.960 0.001 0.000 0.275 134 G C -0.158 174.700 174.900 -0.071 0.000 1.131 134 G CA -0.354 44.631 45.100 -0.191 0.000 1.031 134 G HN 0.257 nan 8.290 nan 0.000 0.511 135 I N -0.049 120.510 120.570 -0.017 0.000 2.433 135 I HA 0.361 4.531 4.170 0.001 0.000 0.292 135 I C 0.547 176.674 176.117 0.016 0.000 1.001 135 I CA -0.886 60.421 61.300 0.011 0.000 1.119 135 I CB 1.950 39.958 38.000 0.014 0.000 1.289 135 I HN 0.307 nan 8.210 nan 0.000 0.438 136 E N 6.532 126.744 120.200 0.020 0.000 2.257 136 E HA 0.131 4.482 4.350 0.001 0.000 0.278 136 E C -0.844 175.665 176.600 -0.152 0.000 1.049 136 E CA -0.336 56.066 56.400 0.003 0.000 0.876 136 E CB 0.737 30.497 29.700 0.101 0.000 1.035 136 E HN 0.500 nan 8.360 nan 0.000 0.419 137 Q N 2.163 121.854 119.800 -0.181 0.000 2.235 137 Q HA 0.360 4.701 4.340 0.001 0.000 0.250 137 Q C -1.015 174.654 176.000 -0.553 0.000 0.909 137 Q CA -0.465 55.080 55.803 -0.431 0.000 0.910 137 Q CB 2.005 30.508 28.738 -0.392 0.000 1.223 137 Q HN 0.368 nan 8.270 nan 0.000 0.432 138 S N 1.752 116.996 115.700 -0.760 0.000 2.571 138 S HA 0.594 5.065 4.470 0.001 0.000 0.284 138 S C -1.402 172.590 174.600 -1.014 0.000 1.128 138 S CA -0.631 57.245 58.200 -0.540 0.000 0.970 138 S CB 0.638 63.932 63.200 0.157 0.000 1.039 138 S HN 0.360 nan 8.310 nan 0.000 0.485 139 F N 1.839 121.611 119.950 -0.297 0.000 2.467 139 F HA 0.669 5.197 4.527 0.001 0.000 0.336 139 F C 1.183 176.792 175.800 -0.319 0.000 1.123 139 F CA -0.054 57.733 58.000 -0.355 0.000 0.964 139 F CB 1.125 40.045 39.000 -0.134 0.000 1.136 139 F HN 0.894 nan 8.300 nan 0.000 0.447 140 G N 1.222 109.897 108.800 -0.208 0.000 2.594 140 G HA2 -0.213 3.747 3.960 0.001 0.000 0.297 140 G HA3 -0.213 3.747 3.960 0.001 0.000 0.297 140 G C -0.307 174.546 174.900 -0.078 0.000 1.273 140 G CA -0.376 44.728 45.100 0.008 0.000 0.974 140 G HN 1.137 nan 8.290 nan 0.000 0.552 141 V N 0.147 120.159 119.914 0.163 0.000 2.872 141 V HA 0.526 4.647 4.120 0.001 0.000 0.307 141 V C -1.061 175.074 176.094 0.069 0.000 1.072 141 V CA -0.516 61.882 62.300 0.163 0.000 1.148 141 V CB 0.614 32.549 31.823 0.188 0.000 0.954 141 V HN 0.918 nan 8.190 nan 0.000 0.490 142 P HA 0.488 nan 4.420 nan 0.000 0.290 142 P C -1.545 175.723 177.300 -0.054 0.000 1.275 142 P CA -0.505 62.639 63.100 0.074 0.000 0.841 142 P CB 0.838 32.570 31.700 0.054 0.000 1.042 143 Y N 0.085 120.376 120.300 -0.015 0.000 2.352 143 Y HA 0.246 4.796 4.550 0.001 0.000 0.326 143 Y C 1.401 177.217 175.900 -0.140 0.000 1.166 143 Y CA -0.447 57.547 58.100 -0.175 0.000 1.182 143 Y CB 0.514 38.911 38.460 -0.105 0.000 1.216 143 Y HN 0.280 nan 8.280 nan 0.000 0.474 144 N N 3.040 121.709 118.700 -0.052 0.000 2.329 144 N HA 0.033 4.774 4.740 0.001 0.000 0.237 144 N C -2.534 172.969 175.510 -0.011 0.000 1.258 144 N CA -0.877 52.140 53.050 -0.056 0.000 0.866 144 N CB 0.063 38.480 38.487 -0.116 0.000 1.102 144 N HN 0.303 nan 8.380 nan 0.000 0.440 145 P HA 0.125 nan 4.420 nan 0.000 0.272 145 P C 0.113 177.393 177.300 -0.033 0.000 1.223 145 P CA 0.494 63.583 63.100 -0.019 0.000 0.784 145 P CB 0.148 31.835 31.700 -0.022 0.000 0.923 146 Q N -0.079 119.700 119.800 -0.034 0.000 2.461 146 Q HA -0.252 4.088 4.340 0.001 0.000 0.264 146 Q C 0.627 176.597 176.000 -0.051 0.000 1.085 146 Q CA 1.922 57.700 55.803 -0.042 0.000 1.006 146 Q CB -3.343 25.371 28.738 -0.041 0.000 1.437 146 Q HN 0.714 nan 8.270 nan 0.000 0.514 147 S N -2.862 112.809 115.700 -0.047 0.000 2.820 147 S HA 0.342 4.813 4.470 0.001 0.000 0.265 147 S C 0.367 174.942 174.600 -0.041 0.000 1.043 147 S CA 0.701 58.874 58.200 -0.045 0.000 1.245 147 S CB 0.390 63.561 63.200 -0.048 0.000 1.187 147 S HN 1.370 nan 8.310 nan 0.000 0.673 148 Q N 2.070 121.811 119.800 -0.098 0.000 2.289 148 Q HA 0.487 4.827 4.340 0.001 0.000 0.273 148 Q C 1.058 176.874 176.000 -0.305 0.000 1.029 148 Q CA 1.505 57.109 55.803 -0.331 0.000 0.896 148 Q CB -0.035 28.527 28.738 -0.293 0.000 1.182 148 Q HN 0.984 nan 8.270 nan 0.000 0.385 149 G N 2.638 111.199 108.800 -0.399 0.000 2.176 149 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 149 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 149 G C 0.445 175.296 174.900 -0.082 0.000 1.024 149 G CA 0.192 45.166 45.100 -0.211 0.000 0.755 149 G HN 0.585 nan 8.290 nan 0.000 0.507 150 V N -0.052 119.834 119.914 -0.047 0.000 2.307 150 V HA -0.227 3.893 4.120 0.001 0.000 0.245 150 V C 2.946 179.056 176.094 0.027 0.000 1.045 150 V CA 2.283 64.577 62.300 -0.009 0.000 1.024 150 V CB -0.638 31.173 31.823 -0.020 0.000 0.651 150 V HN 0.468 nan 8.190 nan 0.000 0.449 151 V N 0.019 119.961 119.914 0.046 0.000 2.255 151 V HA -0.301 3.819 4.120 0.001 0.000 0.247 151 V C 2.418 178.551 176.094 0.065 0.000 1.051 151 V CA 2.226 64.569 62.300 0.071 0.000 1.018 151 V CB -1.055 30.820 31.823 0.087 0.000 0.641 151 V HN 0.493 nan 8.190 nan 0.000 0.445 152 E N 0.987 121.213 120.200 0.043 0.000 2.097 152 E HA -0.207 4.144 4.350 0.001 0.000 0.196 152 E C 2.289 178.911 176.600 0.036 0.000 1.000 152 E CA 1.774 58.195 56.400 0.034 0.000 0.804 152 E CB -0.744 28.958 29.700 0.004 0.000 0.740 152 E HN 0.613 nan 8.360 nan 0.000 0.454 153 A N 0.651 123.492 122.820 0.035 0.000 1.883 153 A HA -0.221 4.100 4.320 0.001 0.000 0.217 153 A C 2.125 179.810 177.584 0.168 0.000 1.186 153 A CA 1.754 53.830 52.037 0.065 0.000 0.624 153 A CB -0.412 18.650 19.000 0.103 0.000 0.822 153 A HN 0.141 nan 8.150 nan 0.000 0.444 154 M N -0.024 119.682 119.600 0.178 0.000 2.159 154 M HA -0.137 4.343 4.480 0.001 0.000 0.263 154 M C 1.714 178.083 176.300 0.115 0.000 1.063 154 M CA 1.216 56.623 55.300 0.179 0.000 1.110 154 M CB -1.610 31.048 32.600 0.097 0.000 1.374 154 M HN 0.418 nan 8.290 nan 0.000 0.411 155 N N 0.208 118.959 118.700 0.085 0.000 2.037 155 N HA -0.232 4.508 4.740 0.001 0.000 0.196 155 N C 1.604 177.139 175.510 0.040 0.000 1.034 155 N CA 1.873 54.958 53.050 0.059 0.000 0.861 155 N CB -0.868 37.656 38.487 0.060 0.000 1.039 155 N HN 0.544 nan 8.380 nan 0.000 0.427 156 H N 0.451 119.478 119.070 -0.072 0.000 2.267 156 H HA -0.078 4.479 4.556 0.001 0.000 0.297 156 H C 1.939 177.176 175.328 -0.151 0.000 1.080 156 H CA 2.001 57.959 56.048 -0.150 0.000 1.278 156 H CB -0.328 29.275 29.762 -0.265 0.000 1.365 156 H HN 0.347 nan 8.280 nan 0.000 0.489 157 H N -0.503 118.501 119.070 -0.110 0.000 2.352 157 H HA -0.126 4.430 4.556 0.001 0.000 0.299 157 H C 2.427 177.663 175.328 -0.153 0.000 1.097 157 H CA 1.390 57.336 56.048 -0.170 0.000 1.311 157 H CB -0.438 29.292 29.762 -0.054 0.000 1.377 157 H HN 0.369 nan 8.280 nan 0.000 0.504 158 L N 1.530 122.763 121.223 0.018 0.000 2.046 158 L HA -0.139 4.201 4.340 0.001 0.000 0.208 158 L C 2.164 179.005 176.870 -0.048 0.000 1.077 158 L CA 1.700 56.534 54.840 -0.009 0.000 0.747 158 L CB -0.353 41.711 42.059 0.009 0.000 0.896 158 L HN -0.031 nan 8.230 nan 0.000 0.432 159 K N -0.685 119.665 120.400 -0.082 0.000 2.097 159 K HA -0.149 4.172 4.320 0.001 0.000 0.206 159 K C 1.961 178.486 176.600 -0.126 0.000 1.049 159 K CA 1.328 57.561 56.287 -0.091 0.000 0.933 159 K CB -0.223 32.226 32.500 -0.084 0.000 0.717 159 K HN 0.316 nan 8.250 nan 0.000 0.442 160 N N 0.923 119.497 118.700 -0.210 0.000 2.104 160 N HA -0.197 4.543 4.740 0.001 0.000 0.190 160 N C 1.807 177.246 175.510 -0.117 0.000 1.024 160 N CA 1.249 54.186 53.050 -0.188 0.000 0.853 160 N CB -0.181 38.157 38.487 -0.248 0.000 1.008 160 N HN 0.138 nan 8.380 nan 0.000 0.424 161 Q N 0.828 120.576 119.800 -0.086 0.000 2.079 161 Q HA 0.092 4.433 4.340 0.001 0.000 0.200 161 Q C 1.995 177.956 176.000 -0.065 0.000 0.974 161 Q CA 1.129 56.892 55.803 -0.066 0.000 0.840 161 Q CB -0.395 28.327 28.738 -0.027 0.000 0.898 161 Q HN 0.426 nan 8.270 nan 0.000 0.430 162 I N -0.073 120.469 120.570 -0.047 0.000 2.264 162 I HA -0.298 3.872 4.170 0.001 0.000 0.248 162 I C 2.408 178.495 176.117 -0.050 0.000 1.111 162 I CA 1.407 62.688 61.300 -0.033 0.000 1.382 162 I CB -0.514 37.473 38.000 -0.023 0.000 1.060 162 I HN 0.248 nan 8.210 nan 0.000 0.418 163 S N 0.865 116.523 115.700 -0.070 0.000 2.368 163 S HA -0.170 4.301 4.470 0.001 0.000 0.225 163 S C 2.172 176.708 174.600 -0.107 0.000 1.030 163 S CA 1.229 59.385 58.200 -0.073 0.000 0.999 163 S CB -0.157 63.000 63.200 -0.073 0.000 0.844 163 S HN 0.338 nan 8.310 nan 0.000 0.459 164 R N 0.770 121.161 120.500 -0.181 0.000 2.127 164 R HA -0.006 4.334 4.340 0.001 0.000 0.238 164 R C 1.976 178.080 176.300 -0.327 0.000 1.134 164 R CA 1.673 57.549 56.100 -0.374 0.000 0.975 164 R CB -0.469 29.456 30.300 -0.625 0.000 0.865 164 R HN 0.706 nan 8.270 nan 0.000 0.447 165 I N -2.453 118.029 120.570 -0.147 0.000 3.936 165 I HA 0.239 4.409 4.170 0.001 0.000 0.330 165 I C 1.512 177.630 176.117 0.001 0.000 1.509 165 I CA -0.365 60.926 61.300 -0.015 0.000 1.126 165 I CB 0.426 38.453 38.000 0.045 0.000 1.115 165 I HN -0.195 nan 8.210 nan 0.000 0.424 166 R N 3.482 123.971 120.500 -0.019 0.000 2.094 166 R HA -0.205 4.136 4.340 0.001 0.000 0.239 166 R C 1.505 177.808 176.300 0.005 0.000 1.137 166 R CA 2.529 58.624 56.100 -0.008 0.000 0.943 166 R CB -0.541 29.751 30.300 -0.014 0.000 0.850 166 R HN 0.812 nan 8.270 nan 0.000 0.433 167 E N -0.010 120.196 120.200 0.010 0.000 2.320 167 E HA 0.004 4.354 4.350 0.001 0.000 0.189 167 E C 0.791 177.399 176.600 0.014 0.000 1.100 167 E CA -0.012 56.395 56.400 0.012 0.000 1.009 167 E CB 0.088 29.795 29.700 0.012 0.000 1.145 167 E HN 0.373 nan 8.360 nan 0.000 0.454 168 Q N 0.270 120.080 119.800 0.016 0.000 2.384 168 Q HA 0.263 4.604 4.340 0.001 0.000 0.207 168 Q C 0.188 176.194 176.000 0.010 0.000 0.904 168 Q CA 0.416 56.226 55.803 0.013 0.000 0.933 168 Q CB 1.031 29.779 28.738 0.017 0.000 1.077 168 Q HN 0.401 nan 8.270 nan 0.000 0.522 169 A N -0.253 122.574 122.820 0.012 0.000 2.606 169 A HA 0.436 4.756 4.320 0.001 0.000 0.293 169 A C -0.469 177.121 177.584 0.010 0.000 1.082 169 A CA -0.732 51.312 52.037 0.011 0.000 0.685 169 A CB 1.128 20.137 19.000 0.016 0.000 1.284 169 A HN -0.071 nan 8.150 nan 0.000 0.408 170 N N 0.328 119.033 118.700 0.009 0.000 2.178 170 N HA 0.007 4.748 4.740 0.001 0.000 0.189 170 N C 1.077 176.591 175.510 0.008 0.000 1.048 170 N CA 1.944 54.999 53.050 0.007 0.000 0.855 170 N CB -0.599 37.892 38.487 0.006 0.000 1.028 170 N HN 0.920 nan 8.380 nan 0.000 0.441 171 T N -0.387 114.173 114.554 0.009 0.000 2.926 171 T HA 0.211 4.561 4.350 0.001 0.000 0.307 171 T C 1.710 176.416 174.700 0.010 0.000 1.059 171 T CA -0.283 61.822 62.100 0.009 0.000 1.122 171 T CB 0.710 69.584 68.868 0.009 0.000 0.972 171 T HN 0.052 nan 8.240 nan 0.000 0.545 172 I N 0.975 121.549 120.570 0.008 0.000 2.439 172 I HA -0.085 4.086 4.170 0.001 0.000 0.251 172 I C 2.494 178.616 176.117 0.009 0.000 1.139 172 I CA 0.914 62.218 61.300 0.008 0.000 1.438 172 I CB -0.335 37.668 38.000 0.005 0.000 1.085 172 I HN 0.732 nan 8.210 nan 0.000 0.427 173 E N 0.561 120.766 120.200 0.008 0.000 2.086 173 E HA -0.228 4.122 4.350 0.001 0.000 0.200 173 E C 2.093 178.706 176.600 0.021 0.000 1.012 173 E CA 2.155 58.562 56.400 0.011 0.000 0.812 173 E CB -0.362 29.344 29.700 0.011 0.000 0.743 173 E HN 0.357 nan 8.360 nan 0.000 0.453 174 T N 0.144 114.710 114.554 0.021 0.000 2.809 174 T HA -0.052 4.298 4.350 0.001 0.000 0.260 174 T C 1.795 176.514 174.700 0.033 0.000 1.039 174 T CA 0.645 62.761 62.100 0.026 0.000 1.141 174 T CB -0.208 68.672 68.868 0.021 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.361 121.947 120.570 0.028 0.000 2.286 175 I HA -0.114 4.056 4.170 0.001 0.000 0.248 175 I C 2.275 178.415 176.117 0.039 0.000 1.115 175 I CA 0.856 62.175 61.300 0.031 0.000 1.392 175 I CB -0.466 37.546 38.000 0.020 0.000 1.065 175 I HN 0.027 nan 8.210 nan 0.000 0.418 176 V N 0.538 120.471 119.914 0.032 0.000 2.233 176 V HA -0.321 3.800 4.120 0.001 0.000 0.247 176 V C 2.502 178.633 176.094 0.062 0.000 1.050 176 V CA 2.195 64.517 62.300 0.036 0.000 1.010 176 V CB -0.735 31.101 31.823 0.022 0.000 0.637 176 V HN 0.376 nan 8.190 nan 0.000 0.444 177 L N -1.256 120.009 121.223 0.070 0.000 2.079 177 L HA -0.268 4.072 4.340 0.001 0.000 0.210 177 L C 2.523 179.467 176.870 0.122 0.000 1.081 177 L CA 1.794 56.692 54.840 0.097 0.000 0.752 177 L CB -0.550 41.560 42.059 0.085 0.000 0.896 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 M N -0.634 119.031 119.600 0.108 0.000 2.099 178 M HA -0.157 4.324 4.480 0.001 0.000 0.262 178 M C 2.580 178.991 176.300 0.184 0.000 1.067 178 M CA 1.849 57.237 55.300 0.146 0.000 1.124 178 M CB -0.467 32.200 32.600 0.112 0.000 1.353 178 M HN 0.304 nan 8.290 nan 0.000 0.410 179 A N -0.106 122.786 122.820 0.120 0.000 1.908 179 A HA -0.126 4.194 4.320 0.001 0.000 0.218 179 A C 2.243 179.879 177.584 0.087 0.000 1.181 179 A CA 1.772 53.864 52.037 0.092 0.000 0.627 179 A CB -1.115 17.912 19.000 0.044 0.000 0.818 179 A HN 0.297 nan 8.150 nan 0.000 0.445 180 V N -0.324 119.643 119.914 0.089 0.000 2.332 180 V HA -0.323 3.797 4.120 0.001 0.000 0.248 180 V C 2.482 178.632 176.094 0.094 0.000 1.055 180 V CA 2.629 64.963 62.300 0.057 0.000 1.038 180 V CB -1.053 30.814 31.823 0.073 0.000 0.651 180 V HN 0.879 nan 8.190 nan 0.000 0.450 181 H N -0.434 118.702 119.070 0.109 0.000 2.319 181 H HA -0.224 4.332 4.556 0.001 0.000 0.297 181 H C 2.259 177.696 175.328 0.183 0.000 1.097 181 H CA 2.554 58.714 56.048 0.187 0.000 1.285 181 H CB -0.555 29.280 29.762 0.122 0.000 1.368 181 H HN 0.456 nan 8.280 nan 0.000 0.495 182 C N 0.349 119.697 119.300 0.080 0.000 2.413 182 C HA -0.153 4.308 4.460 0.001 0.000 0.276 182 C C 2.880 177.846 174.990 -0.041 0.000 1.236 182 C CA 1.309 60.340 59.018 0.022 0.000 1.735 182 C CB -0.985 26.840 27.740 0.142 0.000 2.031 182 C HN 0.649 nan 8.230 nan 0.000 0.474 183 M N 0.840 120.413 119.600 -0.046 0.000 2.296 183 M HA -0.081 4.399 4.480 0.001 0.000 0.265 183 M C 1.470 177.662 176.300 -0.181 0.000 1.064 183 M CA 1.278 56.517 55.300 -0.102 0.000 1.109 183 M CB -0.519 32.017 32.600 -0.106 0.000 1.396 183 M HN 0.468 nan 8.290 nan 0.000 0.430 184 N N -0.624 117.938 118.700 -0.230 0.000 2.409 184 N HA 0.076 4.817 4.740 0.001 0.000 0.174 184 N C 0.936 176.117 175.510 -0.547 0.000 1.037 184 N CA 1.010 53.809 53.050 -0.418 0.000 0.898 184 N CB 0.270 38.419 38.487 -0.563 0.000 1.010 184 N HN 0.270 nan 8.380 nan 0.000 0.445 185 F N 0.009 119.815 119.950 -0.240 0.000 2.789 185 F HA 0.323 4.851 4.527 0.001 0.000 0.320 185 F C 1.343 177.008 175.800 -0.225 0.000 1.079 185 F CA 0.048 57.895 58.000 -0.256 0.000 1.205 185 F CB 0.748 39.480 39.000 -0.447 0.000 1.046 185 F HN -0.235 nan 8.300 nan 0.000 0.586 186 K N 1.038 121.405 120.400 -0.054 0.000 2.374 186 K HA 0.260 4.580 4.320 0.001 0.000 0.202 186 K C 0.136 176.759 176.600 0.039 0.000 1.040 186 K CA 0.080 56.356 56.287 -0.018 0.000 1.085 186 K CB 0.589 33.074 32.500 -0.025 0.000 0.873 186 K HN 0.303 nan 8.250 nan 0.000 0.539 187 R N 0.380 120.890 120.500 0.017 0.000 2.750 187 R HA 0.589 4.929 4.340 0.001 0.000 0.281 187 R C -0.769 175.567 176.300 0.059 0.000 0.972 187 R CA -0.923 55.211 56.100 0.056 0.000 0.912 187 R CB 2.010 32.340 30.300 0.049 0.000 1.187 187 R HN -0.109 nan 8.270 nan 0.000 0.464 188 R N 1.217 121.758 120.500 0.069 0.000 2.651 188 R HA 0.726 5.067 4.340 0.001 0.000 0.278 188 R C -1.149 175.091 176.300 -0.099 0.000 1.010 188 R CA -0.160 55.929 56.100 -0.019 0.000 0.896 188 R CB 2.239 32.488 30.300 -0.084 0.000 1.211 188 R HN 0.963 nan 8.270 nan 0.000 0.456 189 G N 0.733 109.323 108.800 -0.350 0.000 2.399 189 G HA2 0.453 4.413 3.960 0.001 0.000 0.256 189 G HA3 0.453 4.413 3.960 0.001 0.000 0.256 189 G C 0.029 174.502 174.900 -0.712 0.000 1.236 189 G CA -0.064 44.708 45.100 -0.547 0.000 0.914 189 G HN 1.343 nan 8.290 nan 0.000 0.482 190 G N -0.454 107.942 108.800 -0.673 0.000 2.575 190 G HA2 -0.059 3.901 3.960 0.001 0.000 0.267 190 G HA3 -0.059 3.901 3.960 0.001 0.000 0.267 190 G C 1.517 176.301 174.900 -0.193 0.000 1.264 190 G CA 1.357 46.248 45.100 -0.350 0.000 0.935 190 G HN 2.108 nan 8.290 nan 0.000 0.568 191 I N -1.511 118.983 120.570 -0.126 0.000 2.068 191 I HA -0.025 4.146 4.170 0.001 0.000 0.238 191 I C 2.211 178.279 176.117 -0.082 0.000 1.046 191 I CA 2.795 64.044 61.300 -0.085 0.000 1.306 191 I CB -0.862 37.099 38.000 -0.065 0.000 1.023 191 I HN 0.976 nan 8.210 nan 0.000 0.399 192 G N -0.544 108.202 108.800 -0.090 0.000 3.337 192 G HA2 0.136 4.096 3.960 0.001 0.000 0.246 192 G HA3 0.136 4.096 3.960 0.001 0.000 0.246 192 G C -0.080 174.766 174.900 -0.091 0.000 1.131 192 G CA 0.276 45.332 45.100 -0.074 0.000 0.773 192 G HN 0.561 nan 8.290 nan 0.000 0.544 193 D N 0.159 120.482 120.400 -0.128 0.000 2.705 193 D HA -0.148 4.492 4.640 0.001 0.000 0.240 193 D C 0.705 176.902 176.300 -0.171 0.000 1.137 193 D CA 0.977 54.886 54.000 -0.151 0.000 0.677 193 D CB -1.073 39.670 40.800 -0.095 0.000 1.049 193 D HN 0.631 nan 8.370 nan 0.000 0.427 194 M N -2.550 116.946 119.600 -0.172 0.000 2.761 194 M HA 0.593 5.073 4.480 0.001 0.000 0.305 194 M C 0.544 176.769 176.300 -0.125 0.000 1.235 194 M CA -0.972 54.233 55.300 -0.157 0.000 0.850 194 M CB 1.669 34.199 32.600 -0.118 0.000 1.744 194 M HN -0.024 nan 8.290 nan 0.000 0.480 195 T N -2.504 111.981 114.554 -0.114 0.000 2.904 195 T HA 0.344 4.695 4.350 0.001 0.000 0.290 195 T C -2.245 172.408 174.700 -0.079 0.000 1.018 195 T CA -1.457 60.590 62.100 -0.089 0.000 1.075 195 T CB 0.607 69.395 68.868 -0.134 0.000 0.986 195 T HN 0.448 nan 8.240 nan 0.000 0.523 196 P HA -0.167 nan 4.420 nan 0.000 0.217 196 P C 1.910 179.214 177.300 0.007 0.000 1.151 196 P CA 1.151 64.239 63.100 -0.019 0.000 0.849 196 P CB -0.063 31.598 31.700 -0.065 0.000 0.787 197 S N -0.607 115.030 115.700 -0.104 0.000 2.343 197 S HA -0.230 4.240 4.470 0.001 0.000 0.219 197 S C 1.859 176.362 174.600 -0.161 0.000 1.033 197 S CA 1.582 59.681 58.200 -0.167 0.000 1.014 197 S CB -0.868 61.947 63.200 -0.641 0.000 0.915 197 S HN 0.162 nan 8.310 nan 0.000 0.435 198 E N 0.445 120.565 120.200 -0.133 0.000 2.086 198 E HA -0.235 4.115 4.350 0.001 0.000 0.200 198 E C 2.474 179.019 176.600 -0.091 0.000 1.012 198 E CA 1.318 57.667 56.400 -0.084 0.000 0.812 198 E CB -0.226 29.428 29.700 -0.077 0.000 0.743 198 E HN 0.419 nan 8.360 nan 0.000 0.453 199 R N 0.410 120.854 120.500 -0.094 0.000 2.073 199 R HA -0.170 4.170 4.340 0.001 0.000 0.234 199 R C 2.502 178.728 176.300 -0.122 0.000 1.134 199 R CA 1.158 57.207 56.100 -0.085 0.000 0.952 199 R CB -0.290 29.976 30.300 -0.057 0.000 0.850 199 R HN 0.132 nan 8.270 nan 0.000 0.433 200 L N 0.913 122.012 121.223 -0.207 0.000 1.994 200 L HA -0.147 4.193 4.340 0.001 0.000 0.208 200 L C 1.981 178.668 176.870 -0.305 0.000 1.071 200 L CA 1.676 56.281 54.840 -0.391 0.000 0.745 200 L CB -0.518 41.062 42.059 -0.799 0.000 0.892 200 L HN 0.140 nan 8.230 nan 0.000 0.431 201 I N 0.314 120.751 120.570 -0.221 0.000 2.163 201 I HA -0.329 3.842 4.170 0.001 0.000 0.243 201 I C 2.374 178.455 176.117 -0.061 0.000 1.085 201 I CA 1.882 63.128 61.300 -0.089 0.000 1.347 201 I CB -0.694 37.292 38.000 -0.024 0.000 1.044 201 I HN 0.511 nan 8.210 nan 0.000 0.408 202 N N 0.205 118.865 118.700 -0.066 0.000 2.120 202 N HA -0.197 4.543 4.740 0.001 0.000 0.188 202 N C 1.887 177.372 175.510 -0.043 0.000 1.024 202 N CA 1.604 54.627 53.050 -0.045 0.000 0.852 202 N CB -0.113 38.347 38.487 -0.045 0.000 1.003 202 N HN 0.243 nan 8.380 nan 0.000 0.424 203 M N -0.303 119.261 119.600 -0.060 0.000 2.159 203 M HA -0.084 4.397 4.480 0.001 0.000 0.263 203 M C 1.873 178.154 176.300 -0.032 0.000 1.063 203 M CA 1.156 56.431 55.300 -0.043 0.000 1.110 203 M CB -0.252 32.325 32.600 -0.037 0.000 1.374 203 M HN 0.243 nan 8.290 nan 0.000 0.411 204 I N -0.159 120.384 120.570 -0.045 0.000 2.315 204 I HA -0.236 3.934 4.170 0.001 0.000 0.248 204 I C 2.043 178.161 176.117 0.002 0.000 1.117 204 I CA 1.359 62.654 61.300 -0.010 0.000 1.404 204 I CB -0.538 37.471 38.000 0.013 0.000 1.071 204 I HN 0.347 nan 8.210 nan 0.000 0.419 205 T N -1.406 113.145 114.554 -0.005 0.000 3.023 205 T HA -0.065 4.285 4.350 0.001 0.000 0.266 205 T C 1.506 176.203 174.700 -0.005 0.000 1.093 205 T CA 0.915 63.014 62.100 -0.002 0.000 1.129 205 T CB -0.392 68.475 68.868 -0.002 0.000 0.899 205 T HN 0.222 nan 8.240 nan 0.000 0.491 206 T N 2.101 116.650 114.554 -0.009 0.000 3.439 206 T HA 0.181 4.532 4.350 0.001 0.000 0.251 206 T C 0.337 175.033 174.700 -0.007 0.000 1.108 206 T CA 0.352 62.446 62.100 -0.010 0.000 0.982 206 T CB -0.140 68.720 68.868 -0.015 0.000 1.024 206 T HN 0.281 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 4.350 4.350 0.001 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440