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 1iw1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTATAGLAVE LKQSTAQAHE KAEHSTFMSD LLKGRLGVAE FTRLQEQAWL DATA SEQUENCE FYTALEQAVD AVRASGFAES LLDPALNRAE VLARDLDKLN GSSEWRSRIT DATA SEQUENCE ASPAVIDYVN RLEEIRDNVD GPALVAHHYV RYLGDLSGGQ VIARMMQRHY DATA SEQUENCE GVDPEALGFY HFEGIAKLKV YKDEYREKLN NLELSDEQRE HLLKEATDAF DATA SEQUENCE VFNHQVFADL GK 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 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 T N 0.558 115.112 114.554 0.000 0.000 2.908 3 T HA 0.758 5.118 4.350 0.017 0.000 0.290 3 T C 0.551 175.251 174.700 -0.001 0.000 1.034 3 T CA 0.128 62.228 62.100 -0.000 0.000 1.010 3 T CB 1.401 70.269 68.868 0.000 0.000 1.068 3 T HN 0.747 nan 8.240 nan 0.000 0.481 4 A N 1.928 124.747 122.820 -0.001 0.000 2.431 4 A HA 0.284 4.614 4.320 0.017 0.000 0.239 4 A C 1.889 179.471 177.584 -0.003 0.000 1.230 4 A CA 0.648 52.684 52.037 -0.003 0.000 0.928 4 A CB -0.268 18.732 19.000 -0.001 0.000 1.006 4 A HN 0.780 nan 8.150 nan 0.000 0.520 5 T N -1.121 113.432 114.554 -0.002 0.000 3.148 5 T HA 0.259 4.620 4.350 0.017 0.000 0.253 5 T C 1.225 175.923 174.700 -0.003 0.000 1.134 5 T CA 1.318 63.417 62.100 -0.002 0.000 1.051 5 T CB -0.366 68.501 68.868 -0.001 0.000 0.959 5 T HN 0.438 nan 8.240 nan 0.000 0.525 6 A N -0.067 122.752 122.820 -0.003 0.000 2.430 6 A HA 0.699 5.029 4.320 0.017 0.000 0.243 6 A C 1.107 178.688 177.584 -0.004 0.000 1.254 6 A CA 0.311 52.347 52.037 -0.002 0.000 0.914 6 A CB -0.324 18.676 19.000 0.001 0.000 0.998 6 A HN 1.016 nan 8.150 nan 0.000 0.515 7 G N -1.515 107.280 108.800 -0.008 0.000 2.619 7 G HA2 0.053 4.023 3.960 0.017 0.000 0.686 7 G HA3 0.053 4.023 3.960 0.017 0.000 0.686 7 G C 0.189 175.079 174.900 -0.018 0.000 1.256 7 G CA -0.217 44.876 45.100 -0.012 0.000 0.826 7 G HN 0.909 nan 8.290 nan 0.000 0.619 8 L N 1.305 122.512 121.223 -0.026 0.000 2.083 8 L HA 0.235 4.585 4.340 0.017 0.000 0.209 8 L C 3.086 179.920 176.870 -0.060 0.000 1.083 8 L CA 3.464 58.279 54.840 -0.041 0.000 0.752 8 L CB -0.928 41.103 42.059 -0.046 0.000 0.899 8 L HN 1.594 nan 8.230 nan 0.000 0.433 9 A N -1.163 121.633 122.820 -0.040 0.000 1.883 9 A HA -0.172 4.159 4.320 0.017 0.000 0.217 9 A C 2.266 179.842 177.584 -0.014 0.000 1.186 9 A CA 2.177 54.198 52.037 -0.026 0.000 0.624 9 A CB -1.121 17.899 19.000 0.034 0.000 0.822 9 A HN 0.307 nan 8.150 nan 0.000 0.444 10 V N -0.248 119.665 119.914 -0.002 0.000 2.358 10 V HA -0.235 3.895 4.120 0.017 0.000 0.246 10 V C 2.487 178.579 176.094 -0.004 0.000 1.047 10 V CA 2.210 64.514 62.300 0.007 0.000 1.035 10 V CB -0.675 31.152 31.823 0.007 0.000 0.658 10 V HN 0.754 nan 8.190 nan 0.000 0.452 11 E N -0.058 120.131 120.200 -0.017 0.000 2.077 11 E HA -0.221 4.140 4.350 0.017 0.000 0.193 11 E C 2.272 178.858 176.600 -0.025 0.000 0.989 11 E CA 1.265 57.655 56.400 -0.017 0.000 0.800 11 E CB -0.106 29.582 29.700 -0.019 0.000 0.746 11 E HN 0.528 nan 8.360 nan 0.000 0.452 12 L N 0.675 121.858 121.223 -0.068 0.000 2.017 12 L HA -0.218 4.132 4.340 0.017 0.000 0.208 12 L C 2.749 179.631 176.870 0.020 0.000 1.073 12 L CA 1.516 56.292 54.840 -0.106 0.000 0.745 12 L CB -0.325 41.484 42.059 -0.417 0.000 0.894 12 L HN 0.122 nan 8.230 nan 0.000 0.432 13 K N -0.347 120.083 120.400 0.050 0.000 2.032 13 K HA -0.248 4.082 4.320 0.017 0.000 0.209 13 K C 2.100 178.731 176.600 0.051 0.000 1.048 13 K CA 1.725 58.082 56.287 0.116 0.000 0.927 13 K CB -0.007 32.550 32.500 0.095 0.000 0.712 13 K HN 0.375 nan 8.250 nan 0.000 0.441 14 Q N -0.436 119.378 119.800 0.025 0.000 2.083 14 Q HA -0.103 4.247 4.340 0.017 0.000 0.198 14 Q C 2.254 178.257 176.000 0.005 0.000 0.969 14 Q CA 1.461 57.269 55.803 0.009 0.000 0.838 14 Q CB -0.063 28.678 28.738 0.005 0.000 0.900 14 Q HN 0.231 nan 8.270 nan 0.000 0.436 15 S N 0.286 115.993 115.700 0.013 0.000 2.399 15 S HA -0.116 4.364 4.470 0.017 0.000 0.231 15 S C 1.907 176.516 174.600 0.015 0.000 1.022 15 S CA 1.641 59.849 58.200 0.012 0.000 0.983 15 S CB -0.175 63.034 63.200 0.016 0.000 0.803 15 S HN 0.611 nan 8.310 nan 0.000 0.480 16 T N -1.479 113.097 114.554 0.037 0.000 3.122 16 T HA 0.546 4.906 4.350 0.017 0.000 0.250 16 T C 1.563 176.169 174.700 -0.157 0.000 1.067 16 T CA 0.531 62.629 62.100 -0.004 0.000 0.966 16 T CB 0.205 69.198 68.868 0.208 0.000 1.002 16 T HN 0.294 nan 8.240 nan 0.000 0.542 17 A N 1.883 124.654 122.820 -0.082 0.000 1.908 17 A HA -0.164 4.166 4.320 0.017 0.000 0.218 17 A C 2.409 179.942 177.584 -0.085 0.000 1.181 17 A CA 1.798 53.785 52.037 -0.085 0.000 0.627 17 A CB -0.842 18.134 19.000 -0.038 0.000 0.818 17 A HN 0.604 nan 8.150 nan 0.000 0.445 18 Q N -0.699 119.053 119.800 -0.080 0.000 2.079 18 Q HA -0.092 4.258 4.340 0.017 0.000 0.200 18 Q C 2.158 178.083 176.000 -0.125 0.000 0.974 18 Q CA 1.532 57.292 55.803 -0.072 0.000 0.840 18 Q CB -0.336 28.369 28.738 -0.055 0.000 0.898 18 Q HN 0.601 nan 8.270 nan 0.000 0.430 19 A N 0.496 123.200 122.820 -0.193 0.000 1.969 19 A HA -0.227 4.104 4.320 0.017 0.000 0.218 19 A C 2.016 179.333 177.584 -0.445 0.000 1.169 19 A CA 1.517 53.406 52.037 -0.247 0.000 0.635 19 A CB -0.985 17.914 19.000 -0.169 0.000 0.810 19 A HN 0.650 nan 8.150 nan 0.000 0.445 20 H N -0.308 118.240 119.070 -0.870 0.000 2.321 20 H HA -0.133 4.435 4.556 0.020 0.000 0.300 20 H C 2.054 177.236 175.328 -0.243 0.000 1.087 20 H CA 1.830 57.400 56.048 -0.797 0.000 1.319 20 H CB -0.105 29.238 29.762 -0.698 0.000 1.379 20 H HN 0.526 nan 8.280 nan 0.000 0.501 21 E N 1.571 121.710 120.200 -0.103 0.000 2.085 21 E HA -0.190 4.171 4.350 0.017 0.000 0.194 21 E C 2.333 178.924 176.600 -0.016 0.000 0.994 21 E CA 1.210 57.602 56.400 -0.013 0.000 0.801 21 E CB -0.237 29.523 29.700 0.101 0.000 0.743 21 E HN 0.486 nan 8.360 nan 0.000 0.453 22 K N -0.102 120.267 120.400 -0.052 0.000 2.057 22 K HA -0.109 4.222 4.320 0.017 0.000 0.207 22 K C 2.080 178.717 176.600 0.061 0.000 1.049 22 K CA 1.270 57.528 56.287 -0.049 0.000 0.931 22 K CB -0.165 32.226 32.500 -0.181 0.000 0.714 22 K HN 0.118 nan 8.250 nan 0.000 0.440 23 A N 1.412 124.283 122.820 0.085 0.000 1.855 23 A HA -0.208 4.122 4.320 0.017 0.000 0.215 23 A C 2.021 179.747 177.584 0.236 0.000 1.191 23 A CA 1.732 53.963 52.037 0.323 0.000 0.613 23 A CB -0.702 18.509 19.000 0.352 0.000 0.829 23 A HN 0.611 nan 8.150 nan 0.000 0.442 24 E N -0.869 119.269 120.200 -0.104 0.000 2.130 24 E HA -0.267 4.094 4.350 0.017 0.000 0.196 24 E C 1.017 177.429 176.600 -0.313 0.000 0.998 24 E CA 1.460 57.683 56.400 -0.296 0.000 0.806 24 E CB -0.224 29.102 29.700 -0.623 0.000 0.738 24 E HN 0.719 nan 8.360 nan 0.000 0.459 25 H N 0.484 119.559 119.070 0.007 0.000 2.519 25 H HA 0.146 4.711 4.556 0.015 0.000 0.289 25 H C 0.215 175.573 175.328 0.051 0.000 1.040 25 H CA 0.542 56.596 56.048 0.010 0.000 1.165 25 H CB 0.023 29.788 29.762 0.006 0.000 1.462 25 H HN 0.116 nan 8.280 nan 0.000 0.555 26 S N 0.108 115.918 115.700 0.183 0.000 2.558 26 S HA -0.052 4.428 4.470 0.017 0.000 0.288 26 S C 1.504 176.170 174.600 0.110 0.000 1.318 26 S CA 0.033 58.371 58.200 0.230 0.000 1.056 26 S CB 1.235 64.609 63.200 0.290 0.000 0.853 26 S HN 0.191 nan 8.310 nan 0.000 0.505 27 T N 2.371 117.006 114.554 0.135 0.000 2.699 27 T HA -0.157 4.203 4.350 0.017 0.000 0.268 27 T C 1.120 175.856 174.700 0.061 0.000 1.036 27 T CA 2.002 64.155 62.100 0.088 0.000 1.147 27 T CB -0.637 68.290 68.868 0.099 0.000 0.862 27 T HN 0.676 nan 8.240 nan 0.000 0.446 28 F N 1.309 121.233 119.950 -0.042 0.000 2.075 28 F HA -0.109 4.428 4.527 0.017 0.000 0.297 28 F C 2.297 178.004 175.800 -0.156 0.000 1.113 28 F CA 1.523 59.484 58.000 -0.065 0.000 1.218 28 F CB -0.379 38.614 39.000 -0.011 0.000 0.984 28 F HN 0.035 nan 8.300 nan 0.000 0.472 29 M N -0.073 119.357 119.600 -0.283 0.000 2.175 29 M HA -0.109 4.381 4.480 0.017 0.000 0.264 29 M C 2.497 178.639 176.300 -0.263 0.000 1.063 29 M CA 1.960 56.995 55.300 -0.441 0.000 1.119 29 M CB -0.998 31.163 32.600 -0.732 0.000 1.377 29 M HN 0.229 nan 8.290 nan 0.000 0.415 30 S N -0.077 115.530 115.700 -0.156 0.000 2.356 30 S HA -0.176 4.304 4.470 0.017 0.000 0.223 30 S C 1.660 176.195 174.600 -0.109 0.000 1.032 30 S CA 1.934 60.090 58.200 -0.074 0.000 1.005 30 S CB -0.548 62.654 63.200 0.002 0.000 0.867 30 S HN 0.572 nan 8.310 nan 0.000 0.449 31 D N 0.856 121.170 120.400 -0.144 0.000 2.144 31 D HA -0.046 4.605 4.640 0.017 0.000 0.199 31 D C 1.886 178.076 176.300 -0.183 0.000 0.984 31 D CA 0.759 54.668 54.000 -0.152 0.000 0.834 31 D CB -0.518 40.194 40.800 -0.147 0.000 0.955 31 D HN 0.358 nan 8.370 nan 0.000 0.465 32 L N 0.490 121.540 121.223 -0.289 0.000 2.017 32 L HA -0.096 4.254 4.340 0.017 0.000 0.208 32 L C 2.118 178.964 176.870 -0.040 0.000 1.073 32 L CA 1.447 56.172 54.840 -0.191 0.000 0.745 32 L CB -0.422 41.431 42.059 -0.344 0.000 0.894 32 L HN 0.013 nan 8.230 nan 0.000 0.432 33 L N -0.315 120.856 121.223 -0.088 0.000 2.217 33 L HA -0.142 4.208 4.340 0.017 0.000 0.211 33 L C 2.232 179.064 176.870 -0.064 0.000 1.107 33 L CA 1.261 56.078 54.840 -0.039 0.000 0.783 33 L CB -0.580 41.460 42.059 -0.032 0.000 0.919 33 L HN 0.411 nan 8.230 nan 0.000 0.442 34 K N 0.003 120.304 120.400 -0.163 0.000 2.444 34 K HA 0.183 4.513 4.320 0.017 0.000 0.193 34 K C 1.118 177.314 176.600 -0.674 0.000 1.024 34 K CA 0.696 56.833 56.287 -0.251 0.000 1.077 34 K CB 0.358 32.779 32.500 -0.131 0.000 0.833 34 K HN 0.135 nan 8.250 nan 0.000 0.517 35 G N 1.965 110.291 108.800 -0.791 0.000 2.141 35 G HA2 -0.268 3.703 3.960 0.017 0.000 0.231 35 G HA3 -0.268 3.703 3.960 0.017 0.000 0.231 35 G C 0.717 175.516 174.900 -0.169 0.000 0.984 35 G CA 0.174 44.773 45.100 -0.836 0.000 0.660 35 G HN 0.388 nan 8.290 nan 0.000 0.525 36 R N -0.679 119.763 120.500 -0.096 0.000 2.240 36 R HA 0.365 4.716 4.340 0.017 0.000 0.203 36 R C 1.874 178.169 176.300 -0.008 0.000 1.011 36 R CA 0.695 56.769 56.100 -0.043 0.000 1.007 36 R CB 0.018 30.276 30.300 -0.069 0.000 0.911 36 R HN 0.490 nan 8.270 nan 0.000 0.468 37 L N -1.705 119.525 121.223 0.013 0.000 2.638 37 L HA 0.559 4.909 4.340 0.017 0.000 0.205 37 L C 0.871 177.553 176.870 -0.312 0.000 1.696 37 L CA -0.452 54.312 54.840 -0.125 0.000 3.037 37 L CB 0.084 42.016 42.059 -0.212 0.000 2.844 37 L HN 0.147 nan 8.230 nan 0.000 0.836 38 G N -1.418 106.946 108.800 -0.727 0.000 2.342 38 G HA2 0.249 4.219 3.960 0.017 0.000 0.297 38 G HA3 0.249 4.219 3.960 0.017 0.000 0.297 38 G C -0.441 173.994 174.900 -0.775 0.000 1.313 38 G CA 0.062 44.531 45.100 -1.051 0.000 0.830 38 G HN 0.115 nan 8.290 nan 0.000 0.506 39 V N 0.740 120.378 119.914 -0.461 0.000 2.515 39 V HA 0.102 4.232 4.120 0.017 0.000 0.250 39 V C 2.896 178.984 176.094 -0.010 0.000 1.058 39 V CA 3.351 65.586 62.300 -0.108 0.000 1.064 39 V CB -0.639 31.181 31.823 -0.004 0.000 0.675 39 V HN 1.326 nan 8.190 nan 0.000 0.461 40 A N -0.228 122.554 122.820 -0.063 0.000 1.883 40 A HA -0.249 4.081 4.320 0.017 0.000 0.217 40 A C 1.970 179.561 177.584 0.010 0.000 1.186 40 A CA 2.110 54.133 52.037 -0.024 0.000 0.624 40 A CB -0.580 18.404 19.000 -0.027 0.000 0.822 40 A HN 0.631 nan 8.150 nan 0.000 0.444 41 E N -1.156 119.055 120.200 0.018 0.000 2.106 41 E HA -0.100 4.260 4.350 0.017 0.000 0.192 41 E C 1.620 178.361 176.600 0.236 0.000 0.984 41 E CA 1.152 57.642 56.400 0.150 0.000 0.806 41 E CB -0.370 29.402 29.700 0.121 0.000 0.750 41 E HN 0.666 nan 8.360 nan 0.000 0.458 42 F N 1.279 121.232 119.950 0.005 0.000 2.171 42 F HA -0.209 4.328 4.527 0.016 0.000 0.300 42 F C 1.983 177.794 175.800 0.019 0.000 1.090 42 F CA 1.585 59.614 58.000 0.048 0.000 1.293 42 F CB -0.541 38.464 39.000 0.008 0.000 1.013 42 F HN -0.079 nan 8.300 nan 0.000 0.486 43 T N 1.185 115.639 114.554 -0.168 0.000 2.821 43 T HA -0.128 4.233 4.350 0.017 0.000 0.267 43 T C 2.053 176.591 174.700 -0.270 0.000 1.046 43 T CA 1.123 63.036 62.100 -0.311 0.000 1.139 43 T CB -0.167 68.608 68.868 -0.155 0.000 0.871 43 T HN 0.145 nan 8.240 nan 0.000 0.454 44 R N 0.901 121.329 120.500 -0.119 0.000 2.081 44 R HA 0.030 4.381 4.340 0.017 0.000 0.235 44 R C 2.389 178.622 176.300 -0.111 0.000 1.131 44 R CA 0.811 56.861 56.100 -0.084 0.000 0.960 44 R CB -1.272 29.021 30.300 -0.010 0.000 0.856 44 R HN 0.350 nan 8.270 nan 0.000 0.436 45 L N 1.614 122.794 121.223 -0.071 0.000 2.046 45 L HA -0.146 4.205 4.340 0.017 0.000 0.208 45 L C 2.085 178.821 176.870 -0.223 0.000 1.077 45 L CA 1.823 56.639 54.840 -0.042 0.000 0.747 45 L CB -0.478 41.703 42.059 0.204 0.000 0.896 45 L HN 0.024 nan 8.230 nan 0.000 0.432 46 Q N -0.013 119.514 119.800 -0.455 0.000 2.167 46 Q HA -0.186 4.165 4.340 0.017 0.000 0.202 46 Q C 2.139 177.866 176.000 -0.455 0.000 0.970 46 Q CA 1.639 57.085 55.803 -0.595 0.000 0.855 46 Q CB -0.176 28.056 28.738 -0.843 0.000 0.911 46 Q HN 0.699 nan 8.270 nan 0.000 0.438 47 E N 0.152 120.134 120.200 -0.364 0.000 2.072 47 E HA -0.166 4.194 4.350 0.017 0.000 0.191 47 E C 2.086 178.633 176.600 -0.089 0.000 0.985 47 E CA 0.706 56.963 56.400 -0.239 0.000 0.801 47 E CB 0.138 29.732 29.700 -0.176 0.000 0.750 47 E HN 0.256 nan 8.360 nan 0.000 0.452 48 Q N 0.184 119.916 119.800 -0.113 0.000 2.084 48 Q HA -0.109 4.241 4.340 0.017 0.000 0.202 48 Q C 2.254 178.062 176.000 -0.321 0.000 0.978 48 Q CA 1.388 57.151 55.803 -0.067 0.000 0.844 48 Q CB -0.453 28.296 28.738 0.019 0.000 0.898 48 Q HN 0.259 nan 8.270 nan 0.000 0.426 49 A N 0.018 122.506 122.820 -0.553 0.000 1.940 49 A HA -0.198 4.132 4.320 0.017 0.000 0.219 49 A C 1.887 179.046 177.584 -0.709 0.000 1.176 49 A CA 1.409 52.737 52.037 -1.181 0.000 0.631 49 A CB -1.087 17.496 19.000 -0.694 0.000 0.814 49 A HN 0.553 nan 8.150 nan 0.000 0.446 50 W N 0.608 121.603 121.300 -0.508 0.000 2.363 50 W HA -0.147 4.520 4.660 0.013 0.000 0.296 50 W C 1.733 178.138 176.519 -0.189 0.000 1.212 50 W CA 1.867 59.039 57.345 -0.288 0.000 1.260 50 W CB -0.270 29.047 29.460 -0.239 0.000 1.131 50 W HN 0.270 nan 8.180 nan 0.000 0.530 51 L N -0.025 121.130 121.223 -0.113 0.000 2.017 51 L HA -0.209 4.141 4.340 0.017 0.000 0.208 51 L C 2.578 179.280 176.870 -0.280 0.000 1.073 51 L CA 1.938 56.659 54.840 -0.198 0.000 0.745 51 L CB -1.330 40.729 42.059 -0.000 0.000 0.894 51 L HN 0.151 nan 8.230 nan 0.000 0.432 52 F N -2.540 117.240 119.950 -0.283 0.000 2.293 52 F HA -0.056 4.477 4.527 0.011 0.000 0.297 52 F C 2.201 177.688 175.800 -0.521 0.000 1.089 52 F CA 0.311 57.999 58.000 -0.520 0.000 1.377 52 F CB -1.316 37.172 39.000 -0.852 0.000 1.051 52 F HN -0.126 nan 8.300 nan 0.000 0.511 53 Y N 1.738 121.820 120.300 -0.363 0.000 2.224 53 Y HA -0.184 4.375 4.550 0.015 0.000 0.289 53 Y C 2.696 178.445 175.900 -0.251 0.000 1.146 53 Y CA 2.188 60.154 58.100 -0.222 0.000 1.182 53 Y CB -0.999 37.352 38.460 -0.182 0.000 0.983 53 Y HN 0.115 nan 8.280 nan 0.000 0.524 54 T N -0.242 114.124 114.554 -0.313 0.000 2.684 54 T HA -0.281 4.079 4.350 0.017 0.000 0.267 54 T C 2.193 176.750 174.700 -0.238 0.000 1.036 54 T CA 1.486 63.362 62.100 -0.373 0.000 1.148 54 T CB -0.682 67.769 68.868 -0.695 0.000 0.863 54 T HN 0.461 nan 8.240 nan 0.000 0.436 55 A N 1.262 123.930 122.820 -0.254 0.000 1.877 55 A HA -0.020 4.311 4.320 0.017 0.000 0.216 55 A C 2.257 179.733 177.584 -0.180 0.000 1.186 55 A CA 1.433 53.341 52.037 -0.213 0.000 0.620 55 A CB -0.892 17.957 19.000 -0.251 0.000 0.822 55 A HN 0.410 nan 8.150 nan 0.000 0.443 56 L N 0.268 121.366 121.223 -0.209 0.000 2.013 56 L HA -0.202 4.148 4.340 0.017 0.000 0.212 56 L C 2.097 178.969 176.870 0.005 0.000 1.073 56 L CA 2.636 57.391 54.840 -0.142 0.000 0.753 56 L CB -0.718 41.203 42.059 -0.230 0.000 0.890 56 L HN 0.544 nan 8.230 nan 0.000 0.432 57 E N -1.247 118.977 120.200 0.040 0.000 2.208 57 E HA -0.204 4.157 4.350 0.017 0.000 0.193 57 E C 2.120 178.756 176.600 0.060 0.000 0.988 57 E CA 0.912 57.382 56.400 0.116 0.000 0.828 57 E CB -0.069 29.718 29.700 0.145 0.000 0.763 57 E HN 0.672 nan 8.360 nan 0.000 0.478 58 Q N 0.351 120.150 119.800 -0.002 0.000 2.079 58 Q HA -0.103 4.247 4.340 0.017 0.000 0.200 58 Q C 2.258 178.260 176.000 0.003 0.000 0.974 58 Q CA 1.302 57.099 55.803 -0.011 0.000 0.840 58 Q CB -0.118 28.591 28.738 -0.048 0.000 0.898 58 Q HN 0.224 nan 8.270 nan 0.000 0.430 59 A N 0.404 123.220 122.820 -0.007 0.000 1.902 59 A HA -0.131 4.199 4.320 0.017 0.000 0.217 59 A C 2.336 179.953 177.584 0.055 0.000 1.181 59 A CA 1.239 53.279 52.037 0.005 0.000 0.623 59 A CB -0.679 18.305 19.000 -0.027 0.000 0.818 59 A HN 0.206 nan 8.150 nan 0.000 0.443 60 V N 0.630 120.607 119.914 0.105 0.000 2.343 60 V HA -0.263 3.868 4.120 0.017 0.000 0.247 60 V C 2.203 178.357 176.094 0.100 0.000 1.051 60 V CA 2.359 64.749 62.300 0.151 0.000 1.036 60 V CB -0.854 31.123 31.823 0.257 0.000 0.654 60 V HN 0.481 nan 8.190 nan 0.000 0.451 61 D N 0.306 120.754 120.400 0.079 0.000 2.123 61 D HA -0.133 4.517 4.640 0.017 0.000 0.196 61 D C 2.229 178.557 176.300 0.045 0.000 0.992 61 D CA 1.691 55.726 54.000 0.058 0.000 0.833 61 D CB -0.386 40.440 40.800 0.043 0.000 0.954 61 D HN 0.431 nan 8.370 nan 0.000 0.455 62 A N 0.370 123.212 122.820 0.036 0.000 1.858 62 A HA -0.153 4.178 4.320 0.017 0.000 0.216 62 A C 2.537 180.143 177.584 0.037 0.000 1.190 62 A CA 1.512 53.565 52.037 0.026 0.000 0.617 62 A CB -0.825 18.182 19.000 0.011 0.000 0.827 62 A HN 0.157 nan 8.150 nan 0.000 0.443 63 V N -0.017 119.927 119.914 0.050 0.000 2.358 63 V HA -0.211 3.919 4.120 0.017 0.000 0.246 63 V C 2.645 178.798 176.094 0.099 0.000 1.047 63 V CA 2.099 64.442 62.300 0.071 0.000 1.035 63 V CB -0.808 31.066 31.823 0.085 0.000 0.658 63 V HN 0.636 nan 8.190 nan 0.000 0.452 64 R N 0.373 120.920 120.500 0.080 0.000 2.091 64 R HA -0.201 4.150 4.340 0.017 0.000 0.238 64 R C 2.277 178.609 176.300 0.053 0.000 1.136 64 R CA 1.810 57.947 56.100 0.062 0.000 0.959 64 R CB -0.444 29.886 30.300 0.049 0.000 0.856 64 R HN 0.489 nan 8.270 nan 0.000 0.437 65 A N 0.479 123.327 122.820 0.047 0.000 1.972 65 A HA -0.173 4.157 4.320 0.017 0.000 0.219 65 A C 2.124 179.733 177.584 0.041 0.000 1.169 65 A CA 1.897 53.956 52.037 0.037 0.000 0.635 65 A CB -0.600 18.418 19.000 0.030 0.000 0.810 65 A HN 0.621 nan 8.150 nan 0.000 0.446 66 S N -1.758 113.974 115.700 0.054 0.000 2.447 66 S HA 0.271 4.751 4.470 0.017 0.000 0.233 66 S C 1.552 176.199 174.600 0.079 0.000 1.006 66 S CA 1.425 59.661 58.200 0.060 0.000 0.957 66 S CB -0.412 62.825 63.200 0.061 0.000 0.773 66 S HN 1.972 nan 8.310 nan 0.000 0.507 67 G N 0.010 108.860 108.800 0.084 0.000 2.179 67 G HA2 -0.222 3.748 3.960 0.017 0.000 0.220 67 G HA3 -0.222 3.748 3.960 0.017 0.000 0.220 67 G C -0.167 174.784 174.900 0.085 0.000 0.990 67 G CA -0.048 45.091 45.100 0.066 0.000 0.646 67 G HN 0.602 nan 8.290 nan 0.000 0.517 68 F N 1.759 121.700 119.950 -0.015 0.000 2.410 68 F HA 0.532 5.069 4.527 0.017 0.000 0.348 68 F C 1.176 176.952 175.800 -0.039 0.000 1.106 68 F CA 0.489 58.477 58.000 -0.020 0.000 1.163 68 F CB 1.165 40.160 39.000 -0.008 0.000 1.129 68 F HN 1.331 nan 8.300 nan 0.000 0.516 69 A N 4.193 126.683 122.820 -0.550 0.000 2.783 69 A HA -0.334 3.996 4.320 0.017 0.000 0.292 69 A C 1.781 179.254 177.584 -0.184 0.000 1.495 69 A CA 1.304 53.111 52.037 -0.383 0.000 0.787 69 A CB -2.474 16.341 19.000 -0.308 0.000 1.017 69 A HN 0.979 nan 8.150 nan 0.000 0.516 70 E N 0.575 120.697 120.200 -0.130 0.000 2.058 70 E HA -0.243 4.118 4.350 0.017 0.000 0.194 70 E C 2.216 178.767 176.600 -0.081 0.000 0.997 70 E CA 1.930 58.287 56.400 -0.071 0.000 0.801 70 E CB -0.162 29.511 29.700 -0.045 0.000 0.746 70 E HN 1.228 nan 8.360 nan 0.000 0.450 71 S N 0.225 115.861 115.700 -0.107 0.000 2.423 71 S HA -0.149 4.331 4.470 0.017 0.000 0.231 71 S C 2.001 176.527 174.600 -0.123 0.000 1.014 71 S CA 0.802 58.944 58.200 -0.098 0.000 0.965 71 S CB -0.245 62.891 63.200 -0.105 0.000 0.785 71 S HN 0.294 nan 8.310 nan 0.000 0.495 72 L N 1.133 122.241 121.223 -0.192 0.000 2.093 72 L HA 0.307 4.657 4.340 0.017 0.000 0.208 72 L C 1.082 177.860 176.870 -0.153 0.000 1.085 72 L CA 1.354 56.032 54.840 -0.269 0.000 0.755 72 L CB -0.462 41.360 42.059 -0.396 0.000 0.904 72 L HN 0.362 nan 8.230 nan 0.000 0.435 73 L N 1.173 122.302 121.223 -0.157 0.000 2.533 73 L HA 0.105 4.456 4.340 0.017 0.000 0.239 73 L C -0.200 176.708 176.870 0.065 0.000 1.376 73 L CA -0.398 54.386 54.840 -0.094 0.000 1.240 73 L CB -1.040 40.961 42.059 -0.097 0.000 1.487 73 L HN 0.128 nan 8.230 nan 0.000 0.419 74 D N 3.025 123.506 120.400 0.133 0.000 2.401 74 D HA 0.040 4.690 4.640 0.017 0.000 0.254 74 D C -1.074 175.291 176.300 0.109 0.000 1.192 74 D CA -1.863 52.218 54.000 0.135 0.000 0.885 74 D CB 1.377 42.319 40.800 0.236 0.000 1.147 74 D HN 0.107 nan 8.370 nan 0.000 0.478 75 P HA -0.121 nan 4.420 nan 0.000 0.225 75 P C 0.909 178.239 177.300 0.050 0.000 1.148 75 P CA 0.655 63.794 63.100 0.065 0.000 0.779 75 P CB 0.118 31.852 31.700 0.057 0.000 0.780 76 A N 0.093 122.948 122.820 0.059 0.000 2.070 76 A HA -0.098 4.233 4.320 0.017 0.000 0.220 76 A C 2.224 179.831 177.584 0.039 0.000 1.159 76 A CA 0.958 53.023 52.037 0.046 0.000 0.656 76 A CB -1.451 17.580 19.000 0.052 0.000 0.800 76 A HN 0.184 nan 8.150 nan 0.000 0.453 77 L N -0.106 121.118 121.223 0.001 0.000 2.376 77 L HA -0.048 4.303 4.340 0.017 0.000 0.219 77 L C 0.183 177.021 176.870 -0.052 0.000 1.133 77 L CA -0.237 54.559 54.840 -0.074 0.000 0.816 77 L CB -0.626 41.130 42.059 -0.506 0.000 0.933 77 L HN 0.268 nan 8.230 nan 0.000 0.449 78 N N 1.193 119.896 118.700 0.004 0.000 2.357 78 N HA -0.051 4.699 4.740 0.017 0.000 0.257 78 N C 0.904 176.433 175.510 0.032 0.000 1.250 78 N CA 0.356 53.462 53.050 0.093 0.000 0.862 78 N CB 0.768 39.303 38.487 0.079 0.000 1.066 78 N HN 0.124 nan 8.380 nan 0.000 0.468 79 R N 1.708 122.250 120.500 0.070 0.000 2.344 79 R HA 0.188 4.539 4.340 0.017 0.000 0.209 79 R C 1.527 177.821 176.300 -0.010 0.000 0.886 79 R CA 0.112 56.145 56.100 -0.112 0.000 1.040 79 R CB -0.493 29.591 30.300 -0.361 0.000 1.114 79 R HN 0.575 nan 8.270 nan 0.000 0.547 80 A N 1.783 124.644 122.820 0.070 0.000 1.908 80 A HA -0.170 4.160 4.320 0.017 0.000 0.218 80 A C 1.843 179.564 177.584 0.229 0.000 1.181 80 A CA 1.374 53.476 52.037 0.107 0.000 0.627 80 A CB -0.133 18.873 19.000 0.010 0.000 0.818 80 A HN 0.112 nan 8.150 nan 0.000 0.445 81 E N -0.531 119.758 120.200 0.148 0.000 2.047 81 E HA -0.110 4.251 4.350 0.017 0.000 0.191 81 E C 2.188 178.844 176.600 0.092 0.000 0.987 81 E CA 1.252 57.739 56.400 0.145 0.000 0.799 81 E CB -0.987 28.768 29.700 0.091 0.000 0.752 81 E HN 0.387 nan 8.360 nan 0.000 0.449 82 V N 1.420 121.350 119.914 0.027 0.000 2.427 82 V HA -0.198 3.933 4.120 0.017 0.000 0.248 82 V C 2.328 178.408 176.094 -0.023 0.000 1.051 82 V CA 1.246 63.534 62.300 -0.020 0.000 1.048 82 V CB -0.294 31.473 31.823 -0.095 0.000 0.666 82 V HN 0.140 nan 8.190 nan 0.000 0.456 83 L N 0.999 122.227 121.223 0.007 0.000 2.046 83 L HA 0.000 4.351 4.340 0.017 0.000 0.208 83 L C 2.519 179.301 176.870 -0.146 0.000 1.077 83 L CA 2.530 57.337 54.840 -0.055 0.000 0.747 83 L CB -1.196 40.858 42.059 -0.008 0.000 0.896 83 L HN 0.331 nan 8.230 nan 0.000 0.432 84 A N -0.599 122.220 122.820 -0.002 0.000 1.933 84 A HA -0.213 4.117 4.320 0.017 0.000 0.218 84 A C 2.426 179.991 177.584 -0.031 0.000 1.175 84 A CA 1.689 53.683 52.037 -0.072 0.000 0.628 84 A CB -0.509 18.624 19.000 0.221 0.000 0.814 84 A HN 0.491 nan 8.150 nan 0.000 0.444 85 R N -0.427 120.072 120.500 -0.002 0.000 2.075 85 R HA -0.113 4.237 4.340 0.017 0.000 0.232 85 R C 1.561 177.825 176.300 -0.060 0.000 1.126 85 R CA 1.419 57.517 56.100 -0.003 0.000 0.963 85 R CB -0.401 29.904 30.300 0.009 0.000 0.858 85 R HN 0.471 nan 8.270 nan 0.000 0.435 86 D N 0.844 121.177 120.400 -0.113 0.000 2.117 86 D HA -0.142 4.508 4.640 0.017 0.000 0.197 86 D C 1.972 178.136 176.300 -0.228 0.000 0.987 86 D CA 1.066 54.986 54.000 -0.133 0.000 0.829 86 D CB -0.156 40.558 40.800 -0.142 0.000 0.961 86 D HN 0.175 nan 8.370 nan 0.000 0.460 87 L N 0.753 121.714 121.223 -0.437 0.000 2.093 87 L HA -0.150 4.201 4.340 0.017 0.000 0.208 87 L C 1.934 178.523 176.870 -0.468 0.000 1.085 87 L CA 0.869 55.259 54.840 -0.749 0.000 0.755 87 L CB -0.245 40.813 42.059 -1.668 0.000 0.904 87 L HN -0.087 nan 8.230 nan 0.000 0.435 88 D N 0.417 120.740 120.400 -0.129 0.000 2.123 88 D HA -0.177 4.473 4.640 0.017 0.000 0.196 88 D C 2.178 178.490 176.300 0.020 0.000 0.992 88 D CA 1.283 55.353 54.000 0.116 0.000 0.833 88 D CB -0.007 40.874 40.800 0.135 0.000 0.954 88 D HN 0.306 nan 8.370 nan 0.000 0.455 89 K N 0.123 120.508 120.400 -0.026 0.000 2.025 89 K HA -0.002 4.329 4.320 0.017 0.000 0.207 89 K C 2.378 178.966 176.600 -0.020 0.000 1.049 89 K CA 0.524 56.805 56.287 -0.011 0.000 0.933 89 K CB -0.157 32.342 32.500 -0.002 0.000 0.714 89 K HN 0.103 nan 8.250 nan 0.000 0.438 90 L N 1.283 122.469 121.223 -0.061 0.000 2.083 90 L HA -0.177 4.173 4.340 0.017 0.000 0.209 90 L C 1.841 178.681 176.870 -0.049 0.000 1.083 90 L CA 0.978 55.787 54.840 -0.051 0.000 0.752 90 L CB -0.319 41.682 42.059 -0.097 0.000 0.899 90 L HN 0.248 nan 8.230 nan 0.000 0.433 91 N N -0.595 118.065 118.700 -0.066 0.000 2.392 91 N HA 0.019 4.769 4.740 0.017 0.000 0.177 91 N C 1.466 176.996 175.510 0.034 0.000 1.066 91 N CA 1.051 54.096 53.050 -0.007 0.000 0.895 91 N CB 0.942 39.450 38.487 0.035 0.000 0.988 91 N HN 0.409 nan 8.380 nan 0.000 0.457 92 G N 0.684 109.503 108.800 0.032 0.000 2.176 92 G HA2 -0.275 3.695 3.960 0.017 0.000 0.253 92 G HA3 -0.275 3.695 3.960 0.017 0.000 0.253 92 G C 0.166 175.092 174.900 0.043 0.000 0.979 92 G CA 0.751 45.871 45.100 0.033 0.000 0.641 92 G HN 0.706 nan 8.290 nan 0.000 0.530 93 S N -2.712 113.035 115.700 0.079 0.000 2.671 93 S HA 0.622 5.102 4.470 0.017 0.000 0.270 93 S C 0.487 175.155 174.600 0.113 0.000 1.166 93 S CA 0.731 58.969 58.200 0.063 0.000 0.868 93 S CB 0.630 63.842 63.200 0.019 0.000 1.190 93 S HN 0.775 nan 8.310 nan 0.000 0.494 94 S N 0.854 116.536 115.700 -0.031 0.000 2.631 94 S HA 0.092 4.572 4.470 0.017 0.000 0.217 94 S C 1.417 175.744 174.600 -0.454 0.000 0.958 94 S CA 0.607 58.644 58.200 -0.273 0.000 0.920 94 S CB -0.466 62.569 63.200 -0.274 0.000 0.776 94 S HN 0.791 nan 8.310 nan 0.000 0.517 95 E N 2.452 122.542 120.200 -0.183 0.000 2.171 95 E HA -0.212 4.148 4.350 0.017 0.000 0.197 95 E C 1.784 178.280 176.600 -0.174 0.000 0.997 95 E CA 1.509 57.821 56.400 -0.147 0.000 0.810 95 E CB -1.036 28.645 29.700 -0.032 0.000 0.738 95 E HN 0.832 nan 8.360 nan 0.000 0.467 96 W N 1.508 122.727 121.300 -0.135 0.000 2.350 96 W HA -0.071 4.597 4.660 0.014 0.000 0.289 96 W C 1.513 177.921 176.519 -0.185 0.000 1.215 96 W CA 1.044 58.293 57.345 -0.159 0.000 1.236 96 W CB -0.802 28.538 29.460 -0.201 0.000 1.130 96 W HN 0.031 nan 8.180 nan 0.000 0.541 97 R N 1.317 121.188 120.500 -1.048 0.000 2.105 97 R HA -0.155 4.195 4.340 0.017 0.000 0.239 97 R C 2.591 178.678 176.300 -0.355 0.000 1.135 97 R CA 2.616 58.148 56.100 -0.947 0.000 0.967 97 R CB -0.605 29.029 30.300 -1.109 0.000 0.861 97 R HN 0.285 nan 8.270 nan 0.000 0.442 98 S N -0.275 115.263 115.700 -0.271 0.000 2.548 98 S HA 0.022 4.503 4.470 0.017 0.000 0.215 98 S C 1.798 176.359 174.600 -0.066 0.000 0.976 98 S CA 0.027 58.146 58.200 -0.136 0.000 0.908 98 S CB 0.279 63.402 63.200 -0.128 0.000 0.781 98 S HN 0.272 nan 8.310 nan 0.000 0.519 99 R N 1.596 122.069 120.500 -0.045 0.000 2.123 99 R HA 0.305 4.656 4.340 0.017 0.000 0.209 99 R C 1.046 177.365 176.300 0.032 0.000 1.078 99 R CA 0.319 56.420 56.100 0.001 0.000 1.028 99 R CB -0.318 29.993 30.300 0.018 0.000 0.939 99 R HN 0.616 nan 8.270 nan 0.000 0.463 100 I N 1.618 122.229 120.570 0.069 0.000 2.754 100 I HA 0.187 4.367 4.170 0.017 0.000 0.285 100 I C -0.569 175.595 176.117 0.079 0.000 1.166 100 I CA -0.205 61.150 61.300 0.091 0.000 1.417 100 I CB 1.162 39.256 38.000 0.156 0.000 1.382 100 I HN 0.106 nan 8.210 nan 0.000 0.588 101 T N 2.376 116.968 114.554 0.064 0.000 2.909 101 T HA 0.736 5.096 4.350 0.017 0.000 0.299 101 T C -0.318 174.414 174.700 0.052 0.000 1.073 101 T CA -0.710 61.422 62.100 0.054 0.000 0.999 101 T CB 1.524 70.412 68.868 0.033 0.000 1.098 101 T HN 1.008 nan 8.240 nan 0.000 0.477 102 A N 2.613 125.463 122.820 0.051 0.000 2.450 102 A HA 0.597 4.927 4.320 0.017 0.000 0.255 102 A C 0.947 178.550 177.584 0.033 0.000 1.096 102 A CA -0.303 51.762 52.037 0.046 0.000 0.778 102 A CB -0.440 18.583 19.000 0.038 0.000 1.031 102 A HN 1.465 nan 8.150 nan 0.000 0.494 103 S N 2.741 118.460 115.700 0.032 0.000 2.608 103 S HA 0.289 4.770 4.470 0.017 0.000 0.261 103 S C -1.834 172.781 174.600 0.024 0.000 1.314 103 S CA -0.610 57.602 58.200 0.019 0.000 0.992 103 S CB 0.201 63.405 63.200 0.006 0.000 0.935 103 S HN 0.450 nan 8.310 nan 0.000 0.564 104 P HA -0.077 nan 4.420 nan 0.000 0.216 104 P C 1.557 178.879 177.300 0.037 0.000 1.150 104 P CA 1.981 65.097 63.100 0.025 0.000 0.843 104 P CB -0.283 31.430 31.700 0.022 0.000 0.787 105 A N -0.763 122.077 122.820 0.035 0.000 1.902 105 A HA -0.144 4.186 4.320 0.017 0.000 0.217 105 A C 2.308 179.933 177.584 0.067 0.000 1.181 105 A CA 1.764 53.832 52.037 0.051 0.000 0.623 105 A CB -1.629 17.379 19.000 0.013 0.000 0.818 105 A HN 0.049 nan 8.150 nan 0.000 0.443 106 V N 0.130 120.087 119.914 0.073 0.000 2.548 106 V HA -0.220 3.910 4.120 0.017 0.000 0.249 106 V C 2.369 178.481 176.094 0.030 0.000 1.055 106 V CA 1.685 64.046 62.300 0.101 0.000 1.065 106 V CB -0.679 31.226 31.823 0.136 0.000 0.681 106 V HN 0.555 nan 8.190 nan 0.000 0.462 107 I N 0.178 120.759 120.570 0.018 0.000 2.163 107 I HA -0.274 3.907 4.170 0.017 0.000 0.243 107 I C 2.336 178.434 176.117 -0.033 0.000 1.085 107 I CA 1.782 63.078 61.300 -0.007 0.000 1.347 107 I CB -0.452 37.552 38.000 0.007 0.000 1.044 107 I HN 0.309 nan 8.210 nan 0.000 0.408 108 D N -0.176 120.217 120.400 -0.011 0.000 2.117 108 D HA -0.219 4.432 4.640 0.017 0.000 0.197 108 D C 1.989 178.121 176.300 -0.280 0.000 0.987 108 D CA 1.260 55.242 54.000 -0.030 0.000 0.829 108 D CB -0.323 40.556 40.800 0.131 0.000 0.961 108 D HN 0.281 nan 8.370 nan 0.000 0.460 109 Y N 1.739 121.691 120.300 -0.581 0.000 2.145 109 Y HA -0.169 4.389 4.550 0.014 0.000 0.286 109 Y C 2.315 177.855 175.900 -0.600 0.000 1.145 109 Y CA 0.566 58.083 58.100 -0.972 0.000 1.148 109 Y CB -0.710 37.352 38.460 -0.663 0.000 0.981 109 Y HN -0.205 nan 8.280 nan 0.000 0.507 110 V N 1.138 120.894 119.914 -0.262 0.000 2.332 110 V HA -0.337 3.793 4.120 0.017 0.000 0.248 110 V C 2.271 178.239 176.094 -0.210 0.000 1.055 110 V CA 2.099 64.245 62.300 -0.257 0.000 1.038 110 V CB -0.723 31.002 31.823 -0.164 0.000 0.651 110 V HN 0.399 nan 8.190 nan 0.000 0.450 111 N N 0.145 118.748 118.700 -0.163 0.000 2.104 111 N HA -0.197 4.554 4.740 0.017 0.000 0.190 111 N C 1.984 177.417 175.510 -0.127 0.000 1.024 111 N CA 1.487 54.468 53.050 -0.115 0.000 0.853 111 N CB -0.470 37.978 38.487 -0.066 0.000 1.008 111 N HN 0.329 nan 8.380 nan 0.000 0.424 112 R N 1.243 121.631 120.500 -0.187 0.000 2.075 112 R HA 0.101 4.452 4.340 0.017 0.000 0.232 112 R C 2.147 178.330 176.300 -0.196 0.000 1.126 112 R CA 0.928 56.942 56.100 -0.145 0.000 0.963 112 R CB -0.781 29.433 30.300 -0.144 0.000 0.858 112 R HN 0.229 nan 8.270 nan 0.000 0.435 113 L N 0.146 121.189 121.223 -0.300 0.000 2.083 113 L HA -0.133 4.217 4.340 0.017 0.000 0.209 113 L C 2.220 178.979 176.870 -0.186 0.000 1.083 113 L CA 1.721 56.374 54.840 -0.311 0.000 0.752 113 L CB -0.427 41.404 42.059 -0.379 0.000 0.899 113 L HN 0.304 nan 8.230 nan 0.000 0.433 114 E N -0.273 119.834 120.200 -0.154 0.000 2.150 114 E HA -0.245 4.116 4.350 0.017 0.000 0.193 114 E C 2.042 178.599 176.600 -0.072 0.000 0.985 114 E CA 0.891 57.229 56.400 -0.104 0.000 0.814 114 E CB 0.051 29.694 29.700 -0.094 0.000 0.752 114 E HN 0.458 nan 8.360 nan 0.000 0.466 115 E N 0.939 121.100 120.200 -0.066 0.000 2.072 115 E HA -0.177 4.183 4.350 0.017 0.000 0.191 115 E C 2.033 178.618 176.600 -0.025 0.000 0.985 115 E CA 0.748 57.128 56.400 -0.032 0.000 0.801 115 E CB 0.028 29.721 29.700 -0.012 0.000 0.750 115 E HN 0.210 nan 8.360 nan 0.000 0.452 116 I N 0.777 121.322 120.570 -0.041 0.000 2.226 116 I HA -0.270 3.910 4.170 0.017 0.000 0.245 116 I C 2.867 178.967 176.117 -0.028 0.000 1.100 116 I CA 1.046 62.331 61.300 -0.025 0.000 1.374 116 I CB -0.327 37.642 38.000 -0.050 0.000 1.057 116 I HN 0.138 nan 8.210 nan 0.000 0.413 117 R N 1.055 121.529 120.500 -0.044 0.000 2.073 117 R HA -0.208 4.142 4.340 0.017 0.000 0.234 117 R C 1.835 178.120 176.300 -0.025 0.000 1.134 117 R CA 2.177 58.257 56.100 -0.032 0.000 0.952 117 R CB -0.249 30.025 30.300 -0.043 0.000 0.850 117 R HN 0.284 nan 8.270 nan 0.000 0.433 118 D N 0.424 120.807 120.400 -0.027 0.000 2.117 118 D HA -0.120 4.530 4.640 0.017 0.000 0.197 118 D C 1.331 177.620 176.300 -0.018 0.000 0.987 118 D CA 1.084 55.071 54.000 -0.021 0.000 0.829 118 D CB -0.380 40.408 40.800 -0.021 0.000 0.961 118 D HN 0.283 nan 8.370 nan 0.000 0.460 119 N N 0.128 118.818 118.700 -0.017 0.000 2.467 119 N HA -0.041 4.709 4.740 0.017 0.000 0.184 119 N C 0.264 175.758 175.510 -0.027 0.000 1.106 119 N CA 0.099 53.139 53.050 -0.017 0.000 0.892 119 N CB 0.382 38.864 38.487 -0.008 0.000 0.969 119 N HN -0.116 nan 8.380 nan 0.000 0.454 120 V N 1.273 121.172 119.914 -0.026 0.000 5.691 120 V HA -0.235 3.895 4.120 0.017 0.000 0.288 120 V C -0.017 176.034 176.094 -0.072 0.000 0.615 120 V CA 0.619 62.898 62.300 -0.035 0.000 0.619 120 V CB -1.715 30.092 31.823 -0.027 0.000 0.296 120 V HN 0.341 nan 8.190 nan 0.000 0.834 121 D N 1.330 121.696 120.400 -0.056 0.000 2.453 121 D HA 0.424 5.074 4.640 0.017 0.000 0.223 121 D C 1.366 177.581 176.300 -0.142 0.000 1.183 121 D CA 0.730 54.690 54.000 -0.066 0.000 0.933 121 D CB 1.099 41.928 40.800 0.047 0.000 1.038 121 D HN 0.368 nan 8.370 nan 0.000 0.513 122 G N 4.377 112.931 108.800 -0.410 0.000 2.459 122 G HA2 -0.200 3.771 3.960 0.017 0.000 0.217 122 G HA3 -0.200 3.771 3.960 0.017 0.000 0.217 122 G C -0.765 173.913 174.900 -0.369 0.000 1.183 122 G CA 0.358 45.029 45.100 -0.715 0.000 0.776 122 G HN 0.434 nan 8.290 nan 0.000 0.552 123 P HA -0.070 nan 4.420 nan 0.000 0.215 123 P C 2.212 179.546 177.300 0.057 0.000 1.153 123 P CA 2.139 65.270 63.100 0.052 0.000 0.853 123 P CB -0.160 31.614 31.700 0.124 0.000 0.788 124 A N -0.187 122.644 122.820 0.018 0.000 1.902 124 A HA -0.159 4.172 4.320 0.017 0.000 0.217 124 A C 2.150 179.842 177.584 0.180 0.000 1.181 124 A CA 1.204 53.243 52.037 0.004 0.000 0.623 124 A CB -1.691 17.324 19.000 0.025 0.000 0.818 124 A HN 0.137 nan 8.150 nan 0.000 0.443 125 L N 0.316 121.626 121.223 0.146 0.000 2.046 125 L HA -0.122 4.228 4.340 0.017 0.000 0.208 125 L C 2.396 179.433 176.870 0.279 0.000 1.077 125 L CA 2.110 57.069 54.840 0.199 0.000 0.747 125 L CB -0.931 41.207 42.059 0.131 0.000 0.896 125 L HN 0.256 nan 8.230 nan 0.000 0.432 126 V N 0.801 120.862 119.914 0.245 0.000 2.332 126 V HA -0.303 3.828 4.120 0.017 0.000 0.248 126 V C 3.032 179.316 176.094 0.317 0.000 1.055 126 V CA 1.635 64.096 62.300 0.269 0.000 1.038 126 V CB -1.172 30.790 31.823 0.232 0.000 0.651 126 V HN 0.610 nan 8.190 nan 0.000 0.450 127 A N -0.997 121.955 122.820 0.220 0.000 1.865 127 A HA -0.286 4.045 4.320 0.017 0.000 0.217 127 A C 2.136 179.824 177.584 0.173 0.000 1.191 127 A CA 2.063 54.196 52.037 0.159 0.000 0.623 127 A CB -0.862 18.145 19.000 0.012 0.000 0.826 127 A HN 0.679 nan 8.150 nan 0.000 0.444 128 H N -2.050 117.131 119.070 0.184 0.000 2.423 128 H HA -0.124 4.442 4.556 0.016 0.000 0.297 128 H C 2.091 177.511 175.328 0.152 0.000 1.075 128 H CA 1.577 57.704 56.048 0.131 0.000 1.342 128 H CB -0.268 29.558 29.762 0.107 0.000 1.395 128 H HN 0.716 nan 8.280 nan 0.000 0.530 129 H N 0.278 119.535 119.070 0.312 0.000 2.326 129 H HA -0.174 4.392 4.556 0.018 0.000 0.301 129 H C 2.231 177.813 175.328 0.424 0.000 1.081 129 H CA 1.698 57.998 56.048 0.421 0.000 1.334 129 H CB -0.235 29.822 29.762 0.492 0.000 1.385 129 H HN 0.333 nan 8.280 nan 0.000 0.504 130 Y N 1.354 121.921 120.300 0.445 0.000 2.097 130 Y HA -0.212 4.349 4.550 0.018 0.000 0.282 130 Y C 2.546 178.485 175.900 0.066 0.000 1.152 130 Y CA 1.830 60.111 58.100 0.302 0.000 1.136 130 Y CB -0.744 37.908 38.460 0.320 0.000 0.975 130 Y HN -0.032 nan 8.280 nan 0.000 0.498 131 V N 1.108 120.921 119.914 -0.168 0.000 2.287 131 V HA -0.291 3.840 4.120 0.017 0.000 0.248 131 V C 2.611 178.477 176.094 -0.379 0.000 1.053 131 V CA 2.247 64.244 62.300 -0.504 0.000 1.027 131 V CB -0.593 30.871 31.823 -0.599 0.000 0.646 131 V HN 0.329 nan 8.190 nan 0.000 0.447 132 R N -1.054 119.291 120.500 -0.259 0.000 2.052 132 R HA -0.041 4.309 4.340 0.017 0.000 0.226 132 R C 2.206 178.418 176.300 -0.146 0.000 1.145 132 R CA 1.573 57.543 56.100 -0.216 0.000 0.952 132 R CB -0.976 29.077 30.300 -0.411 0.000 0.847 132 R HN 0.553 nan 8.270 nan 0.000 0.431 133 Y N 0.378 120.645 120.300 -0.054 0.000 2.220 133 Y HA -0.088 4.473 4.550 0.019 0.000 0.291 133 Y C 2.150 177.923 175.900 -0.211 0.000 1.129 133 Y CA 0.484 58.527 58.100 -0.095 0.000 1.161 133 Y CB -0.542 37.782 38.460 -0.227 0.000 0.997 133 Y HN -0.071 nan 8.280 nan 0.000 0.522 134 L N -0.235 120.871 121.223 -0.196 0.000 2.201 134 L HA -0.026 4.324 4.340 0.017 0.000 0.212 134 L C 2.401 179.198 176.870 -0.122 0.000 1.105 134 L CA 1.729 56.408 54.840 -0.268 0.000 0.775 134 L CB -1.243 40.564 42.059 -0.420 0.000 0.913 134 L HN 0.240 nan 8.230 nan 0.000 0.440 135 G N -1.165 107.594 108.800 -0.069 0.000 2.418 135 G HA2 -0.253 3.718 3.960 0.017 0.000 0.217 135 G HA3 -0.253 3.718 3.960 0.017 0.000 0.217 135 G C 1.266 176.280 174.900 0.191 0.000 1.158 135 G CA 0.782 45.938 45.100 0.095 0.000 0.771 135 G HN 0.363 nan 8.290 nan 0.000 0.545 136 D N 0.639 121.173 120.400 0.224 0.000 2.144 136 D HA -0.056 4.594 4.640 0.017 0.000 0.199 136 D C 2.406 178.870 176.300 0.273 0.000 0.984 136 D CA 0.515 54.730 54.000 0.358 0.000 0.834 136 D CB -0.218 40.821 40.800 0.399 0.000 0.955 136 D HN 0.302 nan 8.370 nan 0.000 0.465 137 L N 0.043 121.278 121.223 0.021 0.000 2.610 137 L HA 0.015 4.366 4.340 0.017 0.000 0.232 137 L C 1.548 178.427 176.870 0.014 0.000 1.149 137 L CA 0.200 54.980 54.840 -0.101 0.000 0.872 137 L CB 0.116 42.014 42.059 -0.268 0.000 0.992 137 L HN -0.088 nan 8.230 nan 0.000 0.447 138 S N -1.006 114.740 115.700 0.077 0.000 3.252 138 S HA 0.197 4.677 4.470 0.017 0.000 0.175 138 S C 1.731 176.407 174.600 0.127 0.000 0.799 138 S CA 0.264 58.514 58.200 0.084 0.000 0.985 138 S CB -0.552 62.687 63.200 0.065 0.000 1.036 138 S HN 0.267 nan 8.310 nan 0.000 0.821 139 G N 1.294 110.194 108.800 0.167 0.000 2.469 139 G HA2 -0.111 3.859 3.960 0.017 0.000 0.220 139 G HA3 -0.111 3.859 3.960 0.017 0.000 0.220 139 G C 1.377 176.386 174.900 0.182 0.000 1.136 139 G CA 1.266 46.471 45.100 0.174 0.000 0.759 139 G HN 0.594 nan 8.290 nan 0.000 0.562 140 G N 0.120 109.089 108.800 0.281 0.000 2.469 140 G HA2 -0.229 3.741 3.960 0.017 0.000 0.220 140 G HA3 -0.229 3.741 3.960 0.017 0.000 0.220 140 G C 1.811 176.781 174.900 0.118 0.000 1.136 140 G CA 1.184 46.521 45.100 0.394 0.000 0.759 140 G HN 0.409 nan 8.290 nan 0.000 0.562 141 Q N 0.163 120.049 119.800 0.145 0.000 2.170 141 Q HA -0.037 4.313 4.340 0.017 0.000 0.203 141 Q C 2.925 178.909 176.000 -0.026 0.000 0.976 141 Q CA 0.966 56.812 55.803 0.071 0.000 0.858 141 Q CB -0.714 28.081 28.738 0.094 0.000 0.907 141 Q HN 0.459 nan 8.270 nan 0.000 0.433 142 V N 1.049 120.954 119.914 -0.015 0.000 2.379 142 V HA -0.203 3.927 4.120 0.017 0.000 0.245 142 V C 2.334 178.363 176.094 -0.109 0.000 1.044 142 V CA 1.168 63.443 62.300 -0.043 0.000 1.036 142 V CB -0.545 31.276 31.823 -0.003 0.000 0.664 142 V HN 0.228 nan 8.190 nan 0.000 0.453 143 I N 0.812 121.300 120.570 -0.137 0.000 2.163 143 I HA -0.291 3.890 4.170 0.017 0.000 0.243 143 I C 2.732 178.608 176.117 -0.401 0.000 1.085 143 I CA 1.702 62.872 61.300 -0.218 0.000 1.347 143 I CB -0.683 37.236 38.000 -0.136 0.000 1.044 143 I HN 0.296 nan 8.210 nan 0.000 0.408 144 A N 0.741 123.203 122.820 -0.597 0.000 1.883 144 A HA -0.281 4.050 4.320 0.017 0.000 0.217 144 A C 2.349 179.794 177.584 -0.232 0.000 1.186 144 A CA 2.116 53.872 52.037 -0.469 0.000 0.624 144 A CB -0.588 18.242 19.000 -0.283 0.000 0.822 144 A HN 0.285 nan 8.150 nan 0.000 0.444 145 R N -0.784 119.615 120.500 -0.169 0.000 2.096 145 R HA -0.057 4.294 4.340 0.017 0.000 0.235 145 R C 1.943 178.128 176.300 -0.191 0.000 1.127 145 R CA 1.930 57.948 56.100 -0.137 0.000 0.968 145 R CB -0.513 29.724 30.300 -0.106 0.000 0.861 145 R HN 0.446 nan 8.270 nan 0.000 0.440 146 M N -0.507 118.970 119.600 -0.205 0.000 2.319 146 M HA -0.040 4.450 4.480 0.017 0.000 0.265 146 M C 1.711 177.857 176.300 -0.256 0.000 1.068 146 M CA 1.150 56.310 55.300 -0.232 0.000 1.118 146 M CB -0.588 31.947 32.600 -0.108 0.000 1.395 146 M HN 0.124 nan 8.290 nan 0.000 0.435 147 M N -0.138 119.310 119.600 -0.253 0.000 2.175 147 M HA -0.136 4.354 4.480 0.017 0.000 0.264 147 M C 2.015 178.223 176.300 -0.153 0.000 1.063 147 M CA 1.481 56.645 55.300 -0.228 0.000 1.119 147 M CB -1.329 30.949 32.600 -0.536 0.000 1.377 147 M HN 0.365 nan 8.290 nan 0.000 0.415 148 Q N -0.514 119.190 119.800 -0.159 0.000 2.046 148 Q HA -0.154 4.196 4.340 0.017 0.000 0.200 148 Q C 2.287 178.203 176.000 -0.139 0.000 0.975 148 Q CA 1.353 57.092 55.803 -0.106 0.000 0.836 148 Q CB -0.203 28.486 28.738 -0.082 0.000 0.896 148 Q HN 0.481 nan 8.270 nan 0.000 0.428 149 R N -0.221 120.143 120.500 -0.227 0.000 2.057 149 R HA -0.131 4.219 4.340 0.017 0.000 0.229 149 R C 2.039 178.145 176.300 -0.324 0.000 1.136 149 R CA 1.273 57.196 56.100 -0.295 0.000 0.952 149 R CB 0.017 30.066 30.300 -0.418 0.000 0.848 149 R HN 0.338 nan 8.270 nan 0.000 0.430 150 H N -1.371 117.469 119.070 -0.385 0.000 2.448 150 H HA -0.025 4.542 4.556 0.019 0.000 0.292 150 H C 0.833 175.885 175.328 -0.460 0.000 1.035 150 H CA 1.247 56.960 56.048 -0.560 0.000 1.349 150 H CB 0.235 29.378 29.762 -1.030 0.000 1.425 150 H HN 0.391 nan 8.280 nan 0.000 0.539 151 Y N -1.285 119.035 120.300 0.033 0.000 2.500 151 Y HA 0.283 4.846 4.550 0.021 0.000 0.246 151 Y C 1.579 177.467 175.900 -0.020 0.000 1.146 151 Y CA 0.005 58.104 58.100 -0.002 0.000 1.230 151 Y CB 1.131 39.575 38.460 -0.027 0.000 1.214 151 Y HN 0.159 nan 8.280 nan 0.000 0.526 152 G N 1.531 110.369 108.800 0.062 0.000 2.198 152 G HA2 -0.282 3.688 3.960 0.017 0.000 0.260 152 G HA3 -0.282 3.688 3.960 0.017 0.000 0.260 152 G C -0.078 174.845 174.900 0.039 0.000 1.025 152 G CA 0.189 45.309 45.100 0.033 0.000 0.769 152 G HN 0.134 nan 8.290 nan 0.000 0.507 153 V N 0.932 120.867 119.914 0.035 0.000 2.655 153 V HA 0.159 4.289 4.120 0.017 0.000 0.300 153 V C 1.092 177.202 176.094 0.027 0.000 1.044 153 V CA -0.336 61.983 62.300 0.030 0.000 1.095 153 V CB 1.415 33.229 31.823 -0.015 0.000 0.952 153 V HN 0.476 nan 8.190 nan 0.000 0.485 154 D N 6.391 126.817 120.400 0.043 0.000 2.425 154 D HA 0.073 4.723 4.640 0.017 0.000 0.247 154 D C -1.585 174.757 176.300 0.071 0.000 1.147 154 D CA -1.312 52.717 54.000 0.048 0.000 0.879 154 D CB 1.976 42.803 40.800 0.046 0.000 1.179 154 D HN 0.262 nan 8.370 nan 0.000 0.456 155 P HA -0.114 nan 4.420 nan 0.000 0.219 155 P C 0.658 178.085 177.300 0.212 0.000 1.146 155 P CA 1.029 64.230 63.100 0.168 0.000 0.808 155 P CB 0.212 31.997 31.700 0.142 0.000 0.779 156 E N -0.638 119.641 120.200 0.131 0.000 2.409 156 E HA -0.026 4.335 4.350 0.017 0.000 0.198 156 E C 1.435 178.079 176.600 0.073 0.000 1.024 156 E CA 0.669 57.136 56.400 0.111 0.000 0.861 156 E CB -0.265 29.478 29.700 0.071 0.000 0.788 156 E HN 0.209 nan 8.360 nan 0.000 0.521 157 A N 0.436 123.300 122.820 0.072 0.000 2.379 157 A HA 0.198 4.528 4.320 0.017 0.000 0.236 157 A C 1.198 178.837 177.584 0.092 0.000 1.272 157 A CA -0.083 51.991 52.037 0.061 0.000 0.886 157 A CB 0.137 19.183 19.000 0.076 0.000 0.962 157 A HN 0.109 nan 8.150 nan 0.000 0.504 158 L N -1.215 120.033 121.223 0.042 0.000 3.168 158 L HA 0.219 4.570 4.340 0.017 0.000 0.277 158 L C 2.018 178.632 176.870 -0.427 0.000 1.245 158 L CA 0.179 55.031 54.840 0.020 0.000 1.035 158 L CB 0.454 42.563 42.059 0.084 0.000 1.399 158 L HN 0.409 nan 8.230 nan 0.000 0.580 159 G N 0.581 109.192 108.800 -0.316 0.000 2.475 159 G HA2 -0.363 3.607 3.960 0.017 0.000 0.220 159 G HA3 -0.363 3.607 3.960 0.017 0.000 0.220 159 G C 1.358 176.049 174.900 -0.348 0.000 1.125 159 G CA 0.727 45.632 45.100 -0.324 0.000 0.755 159 G HN 0.416 nan 8.290 nan 0.000 0.565 160 F N 0.697 120.367 119.950 -0.467 0.000 2.147 160 F HA -0.214 4.326 4.527 0.022 0.000 0.301 160 F C 2.134 177.468 175.800 -0.776 0.000 1.084 160 F CA 1.616 59.221 58.000 -0.659 0.000 1.268 160 F CB -0.113 38.431 39.000 -0.759 0.000 1.009 160 F HN 0.265 nan 8.300 nan 0.000 0.486 161 Y N -1.880 118.268 120.300 -0.255 0.000 2.482 161 Y HA 0.047 4.606 4.550 0.015 0.000 0.270 161 Y C 1.988 177.920 175.900 0.053 0.000 1.152 161 Y CA 0.763 58.806 58.100 -0.095 0.000 1.292 161 Y CB -0.590 37.957 38.460 0.145 0.000 1.070 161 Y HN 0.216 nan 8.280 nan 0.000 0.528 162 H N -1.741 117.311 119.070 -0.030 0.000 2.551 162 H HA 0.043 4.610 4.556 0.018 0.000 0.266 162 H C -0.107 175.257 175.328 0.061 0.000 0.964 162 H CA -0.202 55.874 56.048 0.046 0.000 1.180 162 H CB 0.002 29.774 29.762 0.018 0.000 1.408 162 H HN 0.099 nan 8.280 nan 0.000 0.563 163 F N 2.324 122.276 119.950 0.003 0.000 2.694 163 F HA -0.249 4.288 4.527 0.017 0.000 0.215 163 F C 0.710 176.477 175.800 -0.056 0.000 1.032 163 F CA 0.410 58.358 58.000 -0.087 0.000 0.871 163 F CB -1.439 37.467 39.000 -0.157 0.000 0.776 163 F HN 0.361 nan 8.300 nan 0.000 0.850 164 E N 1.103 121.326 120.200 0.038 0.000 2.465 164 E HA 0.293 4.653 4.350 0.017 0.000 0.260 164 E C 1.407 178.026 176.600 0.031 0.000 0.980 164 E CA 0.975 57.396 56.400 0.035 0.000 0.927 164 E CB 0.309 30.019 29.700 0.017 0.000 0.934 164 E HN 0.759 nan 8.360 nan 0.000 0.459 165 G N 4.093 112.910 108.800 0.029 0.000 2.238 165 G HA2 -0.232 3.739 3.960 0.017 0.000 0.217 165 G HA3 -0.232 3.739 3.960 0.017 0.000 0.217 165 G C 0.177 175.087 174.900 0.016 0.000 0.996 165 G CA 0.006 45.121 45.100 0.025 0.000 0.632 165 G HN 0.545 nan 8.290 nan 0.000 0.503 166 I N 1.675 122.241 120.570 -0.007 0.000 2.354 166 I HA 0.606 4.787 4.170 0.017 0.000 0.292 166 I C 1.325 177.436 176.117 -0.011 0.000 0.989 166 I CA -0.237 61.027 61.300 -0.060 0.000 1.188 166 I CB 1.659 39.499 38.000 -0.266 0.000 1.342 166 I HN 0.213 nan 8.210 nan 0.000 0.457 167 A N 7.259 130.093 122.820 0.023 0.000 2.260 167 A HA 0.167 4.497 4.320 0.017 0.000 0.208 167 A C 0.668 178.272 177.584 0.032 0.000 1.588 167 A CA 0.411 52.467 52.037 0.031 0.000 0.600 167 A CB -0.139 18.886 19.000 0.041 0.000 1.142 167 A HN 0.649 nan 8.150 nan 0.000 0.494 168 K N 0.493 120.926 120.400 0.053 0.000 2.378 168 K HA 0.232 4.563 4.320 0.017 0.000 0.288 168 K C 0.371 177.017 176.600 0.076 0.000 1.057 168 K CA -0.328 55.993 56.287 0.057 0.000 0.971 168 K CB 0.956 33.492 32.500 0.061 0.000 0.975 168 K HN 0.344 nan 8.250 nan 0.000 0.475 169 L N 4.475 125.726 121.223 0.046 0.000 2.044 169 L HA -0.131 4.219 4.340 0.017 0.000 0.205 169 L C 2.278 179.195 176.870 0.078 0.000 1.075 169 L CA 1.864 56.726 54.840 0.036 0.000 0.747 169 L CB -0.273 41.789 42.059 0.005 0.000 0.903 169 L HN 0.602 nan 8.230 nan 0.000 0.435 170 K N -1.204 119.233 120.400 0.062 0.000 2.097 170 K HA -0.121 4.210 4.320 0.017 0.000 0.205 170 K C 1.908 178.555 176.600 0.078 0.000 1.050 170 K CA 1.473 57.797 56.287 0.062 0.000 0.938 170 K CB -0.008 32.518 32.500 0.044 0.000 0.718 170 K HN 0.205 nan 8.250 nan 0.000 0.442 171 V N 0.699 120.662 119.914 0.082 0.000 2.343 171 V HA -0.267 3.863 4.120 0.017 0.000 0.247 171 V C 2.057 178.211 176.094 0.100 0.000 1.051 171 V CA 1.890 64.236 62.300 0.077 0.000 1.036 171 V CB -0.651 31.216 31.823 0.072 0.000 0.654 171 V HN 0.370 nan 8.190 nan 0.000 0.451 172 Y N 0.996 121.308 120.300 0.019 0.000 2.165 172 Y HA -0.243 4.317 4.550 0.017 0.000 0.286 172 Y C 2.571 178.508 175.900 0.061 0.000 1.155 172 Y CA 1.924 60.041 58.100 0.029 0.000 1.164 172 Y CB -0.096 38.359 38.460 -0.009 0.000 0.978 172 Y HN 0.146 nan 8.280 nan 0.000 0.513 173 K N -0.284 120.232 120.400 0.193 0.000 2.097 173 K HA -0.170 4.160 4.320 0.017 0.000 0.205 173 K C 1.630 178.296 176.600 0.111 0.000 1.050 173 K CA 1.456 57.820 56.287 0.128 0.000 0.938 173 K CB -0.196 32.352 32.500 0.079 0.000 0.718 173 K HN 0.366 nan 8.250 nan 0.000 0.442 174 D N 1.108 121.552 120.400 0.074 0.000 2.117 174 D HA -0.143 4.507 4.640 0.017 0.000 0.197 174 D C 1.705 178.023 176.300 0.031 0.000 0.987 174 D CA 1.207 55.240 54.000 0.055 0.000 0.829 174 D CB -0.006 40.817 40.800 0.039 0.000 0.961 174 D HN 0.330 nan 8.370 nan 0.000 0.460 175 E N -0.480 119.710 120.200 -0.016 0.000 2.150 175 E HA -0.175 4.186 4.350 0.017 0.000 0.193 175 E C 1.927 178.482 176.600 -0.076 0.000 0.985 175 E CA 0.384 56.739 56.400 -0.074 0.000 0.814 175 E CB -0.152 29.461 29.700 -0.146 0.000 0.752 175 E HN 0.334 nan 8.360 nan 0.000 0.466 176 Y N 1.998 122.183 120.300 -0.191 0.000 2.145 176 Y HA -0.194 4.366 4.550 0.018 0.000 0.286 176 Y C 2.133 178.022 175.900 -0.018 0.000 1.145 176 Y CA 1.632 59.665 58.100 -0.113 0.000 1.148 176 Y CB 0.072 38.506 38.460 -0.043 0.000 0.981 176 Y HN -0.164 nan 8.280 nan 0.000 0.507 177 R N -0.021 120.631 120.500 0.254 0.000 2.096 177 R HA -0.186 4.164 4.340 0.017 0.000 0.235 177 R C 2.280 178.598 176.300 0.029 0.000 1.127 177 R CA 1.566 57.766 56.100 0.166 0.000 0.968 177 R CB -0.393 29.996 30.300 0.150 0.000 0.861 177 R HN 0.489 nan 8.270 nan 0.000 0.440 178 E N 1.375 121.573 120.200 -0.002 0.000 2.077 178 E HA -0.200 4.160 4.350 0.017 0.000 0.193 178 E C 1.602 178.154 176.600 -0.081 0.000 0.989 178 E CA 1.296 57.674 56.400 -0.037 0.000 0.800 178 E CB 0.191 29.867 29.700 -0.039 0.000 0.746 178 E HN 0.237 nan 8.360 nan 0.000 0.452 179 K N 0.209 120.531 120.400 -0.130 0.000 2.057 179 K HA -0.128 4.202 4.320 0.017 0.000 0.207 179 K C 2.280 178.764 176.600 -0.192 0.000 1.049 179 K CA 1.088 57.262 56.287 -0.188 0.000 0.931 179 K CB -0.119 32.215 32.500 -0.276 0.000 0.714 179 K HN 0.194 nan 8.250 nan 0.000 0.440 180 L N 1.304 122.418 121.223 -0.183 0.000 2.042 180 L HA -0.227 4.124 4.340 0.017 0.000 0.210 180 L C 1.901 178.716 176.870 -0.091 0.000 1.076 180 L CA 1.047 55.808 54.840 -0.133 0.000 0.749 180 L CB -0.532 41.488 42.059 -0.066 0.000 0.893 180 L HN 0.240 nan 8.230 nan 0.000 0.432 181 N N 0.055 118.715 118.700 -0.067 0.000 2.289 181 N HA -0.141 4.610 4.740 0.017 0.000 0.184 181 N C 1.340 176.813 175.510 -0.061 0.000 1.016 181 N CA 0.949 53.969 53.050 -0.051 0.000 0.872 181 N CB -0.379 38.087 38.487 -0.034 0.000 0.973 181 N HN 0.367 nan 8.380 nan 0.000 0.433 182 N N 0.474 119.125 118.700 -0.082 0.000 2.398 182 N HA 0.076 4.826 4.740 0.017 0.000 0.188 182 N C 0.107 175.552 175.510 -0.108 0.000 1.122 182 N CA -0.004 52.994 53.050 -0.086 0.000 0.866 182 N CB 0.438 38.871 38.487 -0.091 0.000 0.970 182 N HN 0.255 nan 8.380 nan 0.000 0.462 183 L N 1.839 122.987 121.223 -0.126 0.000 2.455 183 L HA 0.036 4.386 4.340 0.017 0.000 0.272 183 L C 0.465 177.271 176.870 -0.105 0.000 1.174 183 L CA 0.066 54.809 54.840 -0.162 0.000 0.869 183 L CB 0.500 42.457 42.059 -0.171 0.000 1.130 183 L HN -0.155 nan 8.230 nan 0.000 0.474 184 E N 6.110 126.242 120.200 -0.113 0.000 1.996 184 E HA 0.359 4.719 4.350 0.017 0.000 0.280 184 E C -0.651 175.953 176.600 0.008 0.000 1.092 184 E CA 0.007 56.379 56.400 -0.047 0.000 0.862 184 E CB 0.810 30.484 29.700 -0.044 0.000 1.066 184 E HN 0.408 nan 8.360 nan 0.000 0.396 185 L N 1.649 122.891 121.223 0.031 0.000 2.362 185 L HA 0.333 4.683 4.340 0.017 0.000 0.271 185 L C 0.718 177.622 176.870 0.057 0.000 1.002 185 L CA -0.974 53.914 54.840 0.080 0.000 0.818 185 L CB 1.885 43.998 42.059 0.090 0.000 1.298 185 L HN 0.355 nan 8.230 nan 0.000 0.420 186 S N -0.423 115.316 115.700 0.065 0.000 2.608 186 S HA 0.116 4.597 4.470 0.017 0.000 0.261 186 S C 0.544 175.169 174.600 0.041 0.000 1.314 186 S CA -0.628 57.598 58.200 0.043 0.000 0.992 186 S CB 1.043 64.266 63.200 0.038 0.000 0.935 186 S HN 0.622 nan 8.310 nan 0.000 0.564 187 D N 0.796 121.214 120.400 0.029 0.000 2.144 187 D HA -0.103 4.547 4.640 0.017 0.000 0.199 187 D C 1.780 178.102 176.300 0.036 0.000 0.984 187 D CA 1.452 55.469 54.000 0.028 0.000 0.834 187 D CB -0.200 40.612 40.800 0.019 0.000 0.955 187 D HN 0.743 nan 8.370 nan 0.000 0.465 188 E N 0.532 120.751 120.200 0.032 0.000 2.072 188 E HA -0.152 4.208 4.350 0.017 0.000 0.191 188 E C 2.191 178.829 176.600 0.063 0.000 0.985 188 E CA 0.634 57.053 56.400 0.031 0.000 0.801 188 E CB -0.004 29.698 29.700 0.004 0.000 0.750 188 E HN 0.358 nan 8.360 nan 0.000 0.452 189 Q N 0.248 120.090 119.800 0.069 0.000 2.079 189 Q HA -0.160 4.191 4.340 0.017 0.000 0.200 189 Q C 2.239 178.319 176.000 0.134 0.000 0.974 189 Q CA 1.068 56.940 55.803 0.115 0.000 0.840 189 Q CB -0.088 28.720 28.738 0.118 0.000 0.898 189 Q HN 0.094 nan 8.270 nan 0.000 0.430 190 R N 0.975 121.531 120.500 0.093 0.000 2.073 190 R HA -0.189 4.162 4.340 0.017 0.000 0.234 190 R C 2.075 178.416 176.300 0.068 0.000 1.134 190 R CA 1.656 57.799 56.100 0.070 0.000 0.952 190 R CB -0.042 30.285 30.300 0.044 0.000 0.850 190 R HN 0.242 nan 8.270 nan 0.000 0.433 191 E N -0.820 119.424 120.200 0.073 0.000 2.085 191 E HA -0.288 4.072 4.350 0.017 0.000 0.194 191 E C 1.802 178.466 176.600 0.107 0.000 0.994 191 E CA 1.636 58.078 56.400 0.071 0.000 0.801 191 E CB -0.124 29.613 29.700 0.063 0.000 0.743 191 E HN 0.453 nan 8.360 nan 0.000 0.453 192 H N 0.447 119.531 119.070 0.022 0.000 2.353 192 H HA -0.080 4.487 4.556 0.017 0.000 0.300 192 H C 2.080 177.430 175.328 0.038 0.000 1.090 192 H CA 1.723 57.787 56.048 0.027 0.000 1.327 192 H CB -0.299 29.475 29.762 0.020 0.000 1.383 192 H HN 0.239 nan 8.280 nan 0.000 0.508 193 L N -0.464 120.766 121.223 0.011 0.000 2.046 193 L HA -0.142 4.208 4.340 0.017 0.000 0.208 193 L C 2.098 178.945 176.870 -0.038 0.000 1.077 193 L CA 1.286 56.103 54.840 -0.037 0.000 0.747 193 L CB -0.230 41.852 42.059 0.039 0.000 0.896 193 L HN 0.312 nan 8.230 nan 0.000 0.432 194 L N -0.411 120.808 121.223 -0.008 0.000 2.056 194 L HA -0.226 4.124 4.340 0.017 0.000 0.207 194 L C 2.635 179.502 176.870 -0.005 0.000 1.078 194 L CA 1.393 56.231 54.840 -0.003 0.000 0.749 194 L CB -0.494 41.569 42.059 0.006 0.000 0.901 194 L HN 0.194 nan 8.230 nan 0.000 0.433 195 K N -0.168 120.225 120.400 -0.010 0.000 2.057 195 K HA -0.224 4.106 4.320 0.017 0.000 0.207 195 K C 2.081 178.652 176.600 -0.048 0.000 1.049 195 K CA 1.391 57.669 56.287 -0.013 0.000 0.931 195 K CB -0.074 32.435 32.500 0.015 0.000 0.714 195 K HN 0.081 nan 8.250 nan 0.000 0.440 196 E N 0.950 121.089 120.200 -0.103 0.000 2.153 196 E HA -0.146 4.214 4.350 0.017 0.000 0.194 196 E C 1.698 178.207 176.600 -0.152 0.000 0.988 196 E CA 1.307 57.632 56.400 -0.124 0.000 0.811 196 E CB -0.080 29.512 29.700 -0.179 0.000 0.746 196 E HN 0.313 nan 8.360 nan 0.000 0.466 197 A N -0.591 122.182 122.820 -0.077 0.000 1.898 197 A HA -0.155 4.175 4.320 0.017 0.000 0.216 197 A C 2.433 180.068 177.584 0.086 0.000 1.181 197 A CA 1.936 53.972 52.037 -0.003 0.000 0.620 197 A CB -0.972 18.100 19.000 0.120 0.000 0.819 197 A HN 0.327 nan 8.150 nan 0.000 0.442 198 T N 0.273 114.874 114.554 0.079 0.000 2.746 198 T HA -0.134 4.226 4.350 0.017 0.000 0.267 198 T C 1.517 176.206 174.700 -0.018 0.000 1.039 198 T CA 1.670 63.825 62.100 0.091 0.000 1.142 198 T CB -0.440 68.442 68.868 0.023 0.000 0.866 198 T HN 0.461 nan 8.240 nan 0.000 0.444 199 D N 1.184 121.511 120.400 -0.123 0.000 2.144 199 D HA -0.018 4.632 4.640 0.017 0.000 0.199 199 D C 2.305 178.390 176.300 -0.359 0.000 0.984 199 D CA 1.155 54.977 54.000 -0.296 0.000 0.834 199 D CB -0.497 40.170 40.800 -0.222 0.000 0.955 199 D HN 0.399 nan 8.370 nan 0.000 0.465 200 A N 0.025 122.694 122.820 -0.252 0.000 1.908 200 A HA -0.180 4.150 4.320 0.017 0.000 0.218 200 A C 2.129 179.527 177.584 -0.311 0.000 1.181 200 A CA 1.088 52.954 52.037 -0.285 0.000 0.627 200 A CB -1.049 17.609 19.000 -0.569 0.000 0.818 200 A HN 0.206 nan 8.150 nan 0.000 0.445 201 F N -0.562 119.284 119.950 -0.173 0.000 2.186 201 F HA -0.127 4.408 4.527 0.015 0.000 0.299 201 F C 2.421 178.124 175.800 -0.161 0.000 1.090 201 F CA 1.283 59.208 58.000 -0.125 0.000 1.307 201 F CB -0.164 38.809 39.000 -0.044 0.000 1.019 201 F HN 0.037 nan 8.300 nan 0.000 0.489 202 V N -0.335 119.544 119.914 -0.059 0.000 2.343 202 V HA -0.323 3.807 4.120 0.017 0.000 0.247 202 V C 2.097 178.058 176.094 -0.222 0.000 1.051 202 V CA 1.848 64.054 62.300 -0.157 0.000 1.036 202 V CB -0.757 30.889 31.823 -0.296 0.000 0.654 202 V HN 0.250 nan 8.190 nan 0.000 0.451 203 F N 0.326 120.099 119.950 -0.296 0.000 2.126 203 F HA -0.191 4.344 4.527 0.013 0.000 0.299 203 F C 2.539 177.989 175.800 -0.582 0.000 1.096 203 F CA 1.688 59.376 58.000 -0.520 0.000 1.255 203 F CB -0.458 37.925 39.000 -1.029 0.000 0.997 203 F HN 0.196 nan 8.300 nan 0.000 0.479 204 N N -0.743 117.701 118.700 -0.426 0.000 2.166 204 N HA -0.234 4.516 4.740 0.017 0.000 0.186 204 N C 1.952 177.227 175.510 -0.392 0.000 1.019 204 N CA 1.135 53.899 53.050 -0.476 0.000 0.856 204 N CB -0.666 37.589 38.487 -0.388 0.000 0.993 204 N HN 0.430 nan 8.380 nan 0.000 0.426 205 H N 1.028 120.006 119.070 -0.153 0.000 2.353 205 H HA -0.122 4.449 4.556 0.025 0.000 0.300 205 H C 1.792 177.127 175.328 0.012 0.000 1.090 205 H CA 1.642 57.708 56.048 0.030 0.000 1.327 205 H CB 0.348 30.151 29.762 0.069 0.000 1.383 205 H HN 0.126 nan 8.280 nan 0.000 0.508 206 Q N 0.657 120.373 119.800 -0.140 0.000 2.167 206 Q HA -0.055 4.295 4.340 0.017 0.000 0.202 206 Q C 2.502 178.407 176.000 -0.157 0.000 0.970 206 Q CA 1.253 56.972 55.803 -0.139 0.000 0.855 206 Q CB -0.232 28.501 28.738 -0.009 0.000 0.911 206 Q HN 0.311 nan 8.270 nan 0.000 0.438 207 V N 0.166 119.958 119.914 -0.203 0.000 2.287 207 V HA -0.242 3.889 4.120 0.017 0.000 0.248 207 V C 1.784 177.776 176.094 -0.170 0.000 1.053 207 V CA 1.782 63.973 62.300 -0.181 0.000 1.027 207 V CB -0.672 31.018 31.823 -0.221 0.000 0.646 207 V HN 0.310 nan 8.190 nan 0.000 0.447 208 F N 0.796 120.651 119.950 -0.160 0.000 2.146 208 F HA -0.055 4.476 4.527 0.007 0.000 0.298 208 F C 2.443 178.098 175.800 -0.241 0.000 1.096 208 F CA 0.888 58.770 58.000 -0.196 0.000 1.275 208 F CB -1.470 37.526 39.000 -0.007 0.000 1.008 208 F HN 0.100 nan 8.300 nan 0.000 0.480 209 A N 0.152 122.915 122.820 -0.096 0.000 1.883 209 A HA -0.208 4.123 4.320 0.017 0.000 0.217 209 A C 1.989 179.533 177.584 -0.066 0.000 1.186 209 A CA 2.178 54.155 52.037 -0.100 0.000 0.624 209 A CB -0.935 17.963 19.000 -0.170 0.000 0.822 209 A HN 0.277 nan 8.150 nan 0.000 0.444 210 D N -0.189 120.159 120.400 -0.086 0.000 2.178 210 D HA -0.074 4.576 4.640 0.017 0.000 0.202 210 D C 1.859 178.091 176.300 -0.112 0.000 0.974 210 D CA 0.772 54.730 54.000 -0.070 0.000 0.841 210 D CB -0.314 40.455 40.800 -0.051 0.000 0.953 210 D HN 0.442 nan 8.370 nan 0.000 0.478 211 L N 0.284 121.367 121.223 -0.234 0.000 2.083 211 L HA -0.057 4.293 4.340 0.017 0.000 0.209 211 L C 2.392 179.114 176.870 -0.246 0.000 1.083 211 L CA 1.302 55.894 54.840 -0.413 0.000 0.752 211 L CB -0.435 40.984 42.059 -1.065 0.000 0.899 211 L HN 0.098 nan 8.230 nan 0.000 0.433 212 G N -0.487 108.250 108.800 -0.104 0.000 2.534 212 G HA2 -0.093 3.877 3.960 0.017 0.000 0.217 212 G HA3 -0.093 3.877 3.960 0.017 0.000 0.217 212 G C 0.863 175.811 174.900 0.079 0.000 1.128 212 G CA 0.166 45.349 45.100 0.138 0.000 0.784 212 G HN 0.261 nan 8.290 nan 0.000 0.542 213 K N 0.000 120.414 120.400 0.023 0.000 2.780 213 K HA 0.000 4.330 4.320 0.017 0.000 0.191 213 K CA 0.000 56.301 56.287 0.024 0.000 0.838 213 K CB 0.000 32.507 32.500 0.011 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543