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 2nuf_1_B DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFEA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEES 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.620 176.600 0.033 0.000 0.988 2 K CA 0.000 56.297 56.287 0.016 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 M N 1.497 121.134 119.600 0.062 0.000 2.441 3 M HA 0.292 4.761 4.480 -0.017 0.000 0.244 3 M C 0.684 177.077 176.300 0.154 0.000 1.122 3 M CA 0.446 55.823 55.300 0.127 0.000 1.041 3 M CB 0.254 32.945 32.600 0.151 0.000 1.438 3 M HN 0.262 nan 8.290 nan 0.000 0.484 4 L N 0.227 121.468 121.223 0.030 0.000 2.046 4 L HA -0.212 4.118 4.340 -0.017 0.000 0.208 4 L C 1.899 178.681 176.870 -0.146 0.000 1.077 4 L CA 1.480 56.248 54.840 -0.121 0.000 0.747 4 L CB -0.732 41.252 42.059 -0.126 0.000 0.896 4 L HN 0.363 nan 8.230 nan 0.000 0.432 5 E N -0.265 119.900 120.200 -0.058 0.000 2.273 5 E HA -0.327 4.013 4.350 -0.017 0.000 0.198 5 E C 2.073 178.652 176.600 -0.036 0.000 1.002 5 E CA 1.199 57.574 56.400 -0.042 0.000 0.828 5 E CB -0.130 29.562 29.700 -0.013 0.000 0.747 5 E HN 0.542 nan 8.360 nan 0.000 0.491 6 Q N 0.427 120.225 119.800 -0.002 0.000 2.187 6 Q HA -0.117 4.213 4.340 -0.017 0.000 0.199 6 Q C 2.114 178.090 176.000 -0.040 0.000 0.957 6 Q CA 0.509 56.348 55.803 0.059 0.000 0.857 6 Q CB 0.134 29.005 28.738 0.222 0.000 0.929 6 Q HN 0.220 nan 8.270 nan 0.000 0.453 7 L N 0.869 121.865 121.223 -0.378 0.000 2.131 7 L HA -0.027 4.303 4.340 -0.017 0.000 0.206 7 L C 1.600 178.308 176.870 -0.270 0.000 1.087 7 L CA 1.709 56.170 54.840 -0.631 0.000 0.767 7 L CB -0.222 41.013 42.059 -1.373 0.000 0.917 7 L HN 0.176 nan 8.230 nan 0.000 0.441 8 E N -0.399 119.693 120.200 -0.180 0.000 2.160 8 E HA -0.283 4.057 4.350 -0.017 0.000 0.195 8 E C 1.989 178.579 176.600 -0.017 0.000 0.991 8 E CA 1.218 57.596 56.400 -0.037 0.000 0.810 8 E CB -0.090 29.605 29.700 -0.009 0.000 0.742 8 E HN 0.462 nan 8.360 nan 0.000 0.466 9 K N 1.286 121.668 120.400 -0.031 0.000 2.155 9 K HA -0.111 4.199 4.320 -0.017 0.000 0.203 9 K C 1.818 178.419 176.600 0.001 0.000 1.052 9 K CA 0.929 57.213 56.287 -0.006 0.000 0.948 9 K CB 0.207 32.710 32.500 0.004 0.000 0.728 9 K HN -0.067 nan 8.250 nan 0.000 0.448 10 K N 0.366 120.764 120.400 -0.004 0.000 2.057 10 K HA -0.067 4.243 4.320 -0.017 0.000 0.206 10 K C 1.962 178.559 176.600 -0.005 0.000 1.050 10 K CA 0.827 57.122 56.287 0.013 0.000 0.935 10 K CB 0.007 32.532 32.500 0.040 0.000 0.715 10 K HN 0.085 nan 8.250 nan 0.000 0.439 11 L N -0.066 121.146 121.223 -0.019 0.000 2.093 11 L HA -0.046 4.284 4.340 -0.017 0.000 0.208 11 L C 1.323 178.201 176.870 0.014 0.000 1.085 11 L CA 1.870 56.697 54.840 -0.022 0.000 0.755 11 L CB -1.439 40.604 42.059 -0.028 0.000 0.904 11 L HN 0.605 nan 8.230 nan 0.000 0.435 12 G N -0.968 107.853 108.800 0.035 0.000 2.204 12 G HA2 -0.318 3.632 3.960 -0.017 0.000 0.244 12 G HA3 -0.318 3.632 3.960 -0.017 0.000 0.244 12 G C -0.264 174.714 174.900 0.129 0.000 1.062 12 G CA 0.406 45.533 45.100 0.046 0.000 0.798 12 G HN 0.372 nan 8.290 nan 0.000 0.496 13 Y N -0.109 120.186 120.300 -0.009 0.000 2.519 13 Y HA 0.625 5.166 4.550 -0.017 0.000 0.336 13 Y C -0.466 175.456 175.900 0.036 0.000 1.089 13 Y CA -0.515 57.589 58.100 0.007 0.000 1.025 13 Y CB 1.696 40.126 38.460 -0.049 0.000 1.318 13 Y HN 0.178 nan 8.280 nan 0.000 0.452 14 T N 6.664 120.680 114.554 -0.897 0.000 2.786 14 T HA 0.451 4.791 4.350 -0.017 0.000 0.283 14 T C -0.869 173.392 174.700 -0.731 0.000 0.992 14 T CA -0.304 61.480 62.100 -0.527 0.000 0.954 14 T CB 0.076 68.760 68.868 -0.307 0.000 0.934 14 T HN 0.346 nan 8.240 nan 0.000 0.440 15 F N 2.064 121.813 119.950 -0.336 0.000 2.406 15 F HA 0.360 4.877 4.527 -0.017 0.000 0.327 15 F C 1.535 177.271 175.800 -0.106 0.000 1.153 15 F CA -0.601 57.336 58.000 -0.105 0.000 1.218 15 F CB 0.889 39.905 39.000 0.027 0.000 1.215 15 F HN 0.402 nan 8.300 nan 0.000 0.570 16 K N -0.414 120.057 120.400 0.118 0.000 2.276 16 K HA 0.036 4.346 4.320 -0.017 0.000 0.198 16 K C -0.088 176.567 176.600 0.092 0.000 1.052 16 K CA 0.565 56.883 56.287 0.052 0.000 0.984 16 K CB 0.166 32.675 32.500 0.015 0.000 0.836 16 K HN 0.311 nan 8.250 nan 0.000 0.490 17 D N 0.806 121.309 120.400 0.170 0.000 2.458 17 D HA 0.123 4.753 4.640 -0.017 0.000 0.258 17 D C -0.062 176.318 176.300 0.134 0.000 1.134 17 D CA -0.030 54.049 54.000 0.132 0.000 0.915 17 D CB 0.580 41.456 40.800 0.125 0.000 1.028 17 D HN -0.053 nan 8.370 nan 0.000 0.508 18 K N 0.507 120.939 120.400 0.053 0.000 2.360 18 K HA -0.040 4.270 4.320 -0.017 0.000 0.201 18 K C 1.631 178.178 176.600 -0.089 0.000 1.046 18 K CA 0.409 56.663 56.287 -0.056 0.000 0.945 18 K CB 0.308 32.777 32.500 -0.051 0.000 0.750 18 K HN 0.130 nan 8.250 nan 0.000 0.464 19 S N 1.432 117.117 115.700 -0.025 0.000 2.402 19 S HA -0.084 4.376 4.470 -0.017 0.000 0.229 19 S C 1.752 176.337 174.600 -0.025 0.000 1.021 19 S CA 0.606 58.794 58.200 -0.020 0.000 0.974 19 S CB -0.093 63.111 63.200 0.006 0.000 0.800 19 S HN 0.194 nan 8.310 nan 0.000 0.484 20 L N 1.576 122.799 121.223 0.000 0.000 2.027 20 L HA 0.027 4.357 4.340 -0.017 0.000 0.206 20 L C 2.025 178.850 176.870 -0.076 0.000 1.074 20 L CA 1.438 56.299 54.840 0.035 0.000 0.745 20 L CB -0.667 41.497 42.059 0.175 0.000 0.898 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 L N -0.411 120.609 121.223 -0.338 0.000 2.131 21 L HA -0.173 4.156 4.340 -0.017 0.000 0.210 21 L C 2.277 178.963 176.870 -0.308 0.000 1.092 21 L CA 1.713 56.172 54.840 -0.636 0.000 0.759 21 L CB -0.750 40.565 42.059 -1.240 0.000 0.903 21 L HN 0.417 nan 8.230 nan 0.000 0.435 22 E N -0.630 119.453 120.200 -0.196 0.000 2.152 22 E HA -0.233 4.107 4.350 -0.017 0.000 0.192 22 E C 2.044 178.623 176.600 -0.035 0.000 0.983 22 E CA 0.908 57.245 56.400 -0.105 0.000 0.818 22 E CB -0.066 29.593 29.700 -0.069 0.000 0.758 22 E HN 0.489 nan 8.360 nan 0.000 0.467 23 K N 0.984 121.377 120.400 -0.012 0.000 2.025 23 K HA -0.107 4.202 4.320 -0.017 0.000 0.207 23 K C 2.156 178.825 176.600 0.115 0.000 1.049 23 K CA 1.078 57.393 56.287 0.046 0.000 0.933 23 K CB -0.091 32.434 32.500 0.042 0.000 0.714 23 K HN 0.057 nan 8.250 nan 0.000 0.438 24 A N 0.904 123.772 122.820 0.080 0.000 2.024 24 A HA -0.120 4.190 4.320 -0.017 0.000 0.220 24 A C 1.890 179.582 177.584 0.179 0.000 1.164 24 A CA 1.292 53.402 52.037 0.122 0.000 0.643 24 A CB -0.410 18.595 19.000 0.009 0.000 0.806 24 A HN 0.335 nan 8.150 nan 0.000 0.451 25 L N -0.857 120.434 121.223 0.113 0.000 2.529 25 L HA 0.075 4.405 4.340 -0.017 0.000 0.223 25 L C 0.164 177.138 176.870 0.173 0.000 1.113 25 L CA 0.056 54.972 54.840 0.127 0.000 0.861 25 L CB -0.026 42.044 42.059 0.019 0.000 1.012 25 L HN 0.093 nan 8.230 nan 0.000 0.461 26 T N -0.128 114.522 114.554 0.161 0.000 2.767 26 T HA 0.179 4.519 4.350 -0.017 0.000 0.288 26 T C -0.164 174.531 174.700 -0.010 0.000 0.963 26 T CA -0.296 61.843 62.100 0.066 0.000 1.019 26 T CB 0.934 69.827 68.868 0.043 0.000 0.923 26 T HN 0.112 nan 8.240 nan 0.000 0.468 27 H N 2.374 121.373 119.070 -0.120 0.000 2.546 27 H HA 0.248 4.794 4.556 -0.017 0.000 0.365 27 H C 1.293 176.467 175.328 -0.257 0.000 1.220 27 H CA -0.591 55.256 56.048 -0.335 0.000 1.386 27 H CB 1.349 31.071 29.762 -0.067 0.000 1.510 27 H HN 0.432 nan 8.280 nan 0.000 0.591 28 V N 2.794 122.030 119.914 -1.129 0.000 2.332 28 V HA -0.271 3.839 4.120 -0.017 0.000 0.248 28 V C 2.407 178.288 176.094 -0.354 0.000 1.055 28 V CA 2.715 64.505 62.300 -0.851 0.000 1.038 28 V CB -0.800 30.412 31.823 -1.019 0.000 0.651 28 V HN 0.900 nan 8.190 nan 0.000 0.450 29 S N -1.026 114.527 115.700 -0.245 0.000 2.383 29 S HA -0.307 4.152 4.470 -0.017 0.000 0.229 29 S C 2.026 176.679 174.600 0.089 0.000 1.030 29 S CA 2.031 60.253 58.200 0.037 0.000 1.002 29 S CB -0.950 62.388 63.200 0.229 0.000 0.829 29 S HN 0.775 nan 8.310 nan 0.000 0.467 30 Y N 2.087 122.402 120.300 0.025 0.000 2.395 30 Y HA 0.311 4.850 4.550 -0.017 0.000 0.293 30 Y C 0.980 176.887 175.900 0.012 0.000 1.123 30 Y CA 0.791 58.910 58.100 0.031 0.000 1.227 30 Y CB 0.139 38.634 38.460 0.058 0.000 1.012 30 Y HN 0.415 nan 8.280 nan 0.000 0.552 31 S N -0.406 115.397 115.700 0.172 0.000 2.653 31 S HA 0.307 4.767 4.470 -0.017 0.000 0.268 31 S C -0.091 174.572 174.600 0.105 0.000 1.153 31 S CA -0.816 57.455 58.200 0.118 0.000 1.036 31 S CB 0.820 64.141 63.200 0.201 0.000 1.103 31 S HN 0.116 nan 8.310 nan 0.000 0.466 32 K N 2.991 123.428 120.400 0.061 0.000 2.365 32 K HA 0.225 4.535 4.320 -0.017 0.000 0.199 32 K C 1.625 178.288 176.600 0.105 0.000 1.045 32 K CA 0.998 57.335 56.287 0.084 0.000 0.962 32 K CB 0.060 32.575 32.500 0.025 0.000 0.759 32 K HN 0.506 nan 8.250 nan 0.000 0.469 33 K N -0.048 120.384 120.400 0.054 0.000 2.190 33 K HA 0.071 4.381 4.320 -0.017 0.000 0.202 33 K C -0.232 176.332 176.600 -0.060 0.000 1.045 33 K CA 0.628 56.913 56.287 -0.004 0.000 0.976 33 K CB 0.559 33.057 32.500 -0.003 0.000 0.849 33 K HN -0.066 nan 8.250 nan 0.000 0.468 34 E N 1.618 121.810 120.200 -0.013 0.000 2.376 34 E HA 0.129 4.469 4.350 -0.017 0.000 0.236 34 E C -0.975 175.626 176.600 0.003 0.000 0.962 34 E CA -0.200 56.174 56.400 -0.043 0.000 0.768 34 E CB 0.884 30.587 29.700 0.006 0.000 1.236 34 E HN 0.370 nan 8.360 nan 0.000 0.431 35 H N -1.515 117.530 119.070 -0.041 0.000 2.869 35 H HA 0.317 4.863 4.556 -0.017 0.000 0.342 35 H C 0.493 175.796 175.328 -0.041 0.000 1.250 35 H CA -1.011 54.969 56.048 -0.112 0.000 1.217 35 H CB 0.147 29.749 29.762 -0.267 0.000 1.917 35 H HN 0.169 nan 8.280 nan 0.000 0.586 36 Y N -1.168 119.298 120.300 0.276 0.000 2.578 36 Y HA 0.162 4.702 4.550 -0.017 0.000 0.297 36 Y C 1.779 177.816 175.900 0.228 0.000 1.176 36 Y CA 0.405 58.621 58.100 0.194 0.000 1.315 36 Y CB -0.664 37.893 38.460 0.162 0.000 1.031 36 Y HN 0.847 nan 8.280 nan 0.000 0.524 37 E N 1.052 121.591 120.200 0.564 0.000 2.070 37 E HA -0.207 4.133 4.350 -0.017 0.000 0.197 37 E C 1.350 178.143 176.600 0.323 0.000 1.004 37 E CA 2.390 59.073 56.400 0.471 0.000 0.805 37 E CB -0.011 29.940 29.700 0.418 0.000 0.744 37 E HN 0.560 nan 8.360 nan 0.000 0.451 38 T N 0.888 115.567 114.554 0.209 0.000 2.942 38 T HA -0.023 4.317 4.350 -0.017 0.000 0.265 38 T C 1.847 176.699 174.700 0.254 0.000 1.062 38 T CA 0.629 62.838 62.100 0.181 0.000 1.139 38 T CB -0.060 68.855 68.868 0.078 0.000 0.883 38 T HN 0.140 nan 8.240 nan 0.000 0.468 39 L N 0.891 122.250 121.223 0.226 0.000 2.201 39 L HA -0.004 4.326 4.340 -0.017 0.000 0.212 39 L C 2.872 179.861 176.870 0.199 0.000 1.105 39 L CA 1.044 56.007 54.840 0.204 0.000 0.775 39 L CB -0.351 41.819 42.059 0.185 0.000 0.913 39 L HN 0.277 nan 8.230 nan 0.000 0.440 40 E N 0.184 120.528 120.200 0.241 0.000 2.106 40 E HA -0.247 4.093 4.350 -0.017 0.000 0.192 40 E C 2.137 178.860 176.600 0.204 0.000 0.984 40 E CA 1.031 57.545 56.400 0.190 0.000 0.806 40 E CB -0.019 29.811 29.700 0.217 0.000 0.750 40 E HN 0.376 nan 8.360 nan 0.000 0.458 41 F N 1.474 121.485 119.950 0.102 0.000 2.069 41 F HA -0.233 4.284 4.527 -0.017 0.000 0.298 41 F C 2.199 178.025 175.800 0.042 0.000 1.113 41 F CA 1.440 59.484 58.000 0.072 0.000 1.214 41 F CB -0.522 38.521 39.000 0.071 0.000 0.978 41 F HN 0.119 nan 8.300 nan 0.000 0.474 42 L N 0.457 121.715 121.223 0.059 0.000 2.141 42 L HA 0.107 4.437 4.340 -0.017 0.000 0.209 42 L C 2.417 179.218 176.870 -0.115 0.000 1.094 42 L CA 2.024 56.824 54.840 -0.066 0.000 0.763 42 L CB -1.493 40.617 42.059 0.084 0.000 0.908 42 L HN 0.199 nan 8.230 nan 0.000 0.437 43 G N -1.148 107.636 108.800 -0.028 0.000 2.418 43 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.217 43 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.217 43 G C 1.329 176.164 174.900 -0.109 0.000 1.158 43 G CA 0.763 45.837 45.100 -0.043 0.000 0.771 43 G HN 0.375 nan 8.290 nan 0.000 0.545 44 D N 0.964 121.317 120.400 -0.078 0.000 2.106 44 D HA -0.116 4.514 4.640 -0.017 0.000 0.191 44 D C 2.852 179.057 176.300 -0.159 0.000 0.997 44 D CA 1.461 55.423 54.000 -0.064 0.000 0.834 44 D CB -0.476 40.283 40.800 -0.069 0.000 0.956 44 D HN 0.263 nan 8.370 nan 0.000 0.448 45 A N 0.516 123.184 122.820 -0.253 0.000 1.851 45 A HA -0.178 4.132 4.320 -0.017 0.000 0.216 45 A C 2.255 179.641 177.584 -0.330 0.000 1.195 45 A CA 1.461 53.333 52.037 -0.275 0.000 0.622 45 A CB -1.070 17.737 19.000 -0.320 0.000 0.831 45 A HN 0.278 nan 8.150 nan 0.000 0.444 46 L N -0.091 120.873 121.223 -0.432 0.000 1.978 46 L HA -0.203 4.127 4.340 -0.017 0.000 0.218 46 L C 2.507 178.671 176.870 -1.176 0.000 1.075 46 L CA 2.353 56.757 54.840 -0.726 0.000 0.767 46 L CB -0.576 41.114 42.059 -0.615 0.000 0.890 46 L HN 0.197 nan 8.230 nan 0.000 0.434 47 V N -0.092 119.340 119.914 -0.803 0.000 2.358 47 V HA -0.280 3.830 4.120 -0.017 0.000 0.246 47 V C 2.374 178.212 176.094 -0.426 0.000 1.047 47 V CA 1.769 63.621 62.300 -0.745 0.000 1.035 47 V CB -1.003 30.576 31.823 -0.408 0.000 0.658 47 V HN 0.666 nan 8.190 nan 0.000 0.452 48 N N 0.565 119.133 118.700 -0.220 0.000 2.104 48 N HA -0.259 4.471 4.740 -0.017 0.000 0.190 48 N C 1.707 177.164 175.510 -0.090 0.000 1.024 48 N CA 1.934 54.937 53.050 -0.079 0.000 0.853 48 N CB -0.447 38.008 38.487 -0.053 0.000 1.008 48 N HN 0.433 nan 8.380 nan 0.000 0.424 49 F N 0.300 120.043 119.950 -0.344 0.000 2.134 49 F HA -0.039 4.477 4.527 -0.018 0.000 0.299 49 F C 1.539 177.259 175.800 -0.135 0.000 1.097 49 F CA 1.110 58.943 58.000 -0.278 0.000 1.264 49 F CB -0.757 38.013 39.000 -0.384 0.000 1.001 49 F HN -0.033 nan 8.300 nan 0.000 0.479 50 F N 0.702 120.242 119.950 -0.684 0.000 2.102 50 F HA -0.192 4.324 4.527 -0.018 0.000 0.298 50 F C 2.512 178.170 175.800 -0.237 0.000 1.105 50 F CA 0.677 58.251 58.000 -0.710 0.000 1.239 50 F CB -1.470 36.928 39.000 -1.003 0.000 0.991 50 F HN -0.038 nan 8.300 nan 0.000 0.474 51 I N -0.306 120.281 120.570 0.029 0.000 2.142 51 I HA -0.227 3.933 4.170 -0.017 0.000 0.240 51 I C 2.544 178.707 176.117 0.076 0.000 1.078 51 I CA 1.145 62.522 61.300 0.129 0.000 1.343 51 I CB -1.511 36.566 38.000 0.129 0.000 1.046 51 I HN -0.019 nan 8.210 nan 0.000 0.405 52 V N 1.223 121.159 119.914 0.036 0.000 2.332 52 V HA -0.301 3.809 4.120 -0.017 0.000 0.248 52 V C 2.427 178.559 176.094 0.063 0.000 1.055 52 V CA 2.158 64.489 62.300 0.051 0.000 1.038 52 V CB -0.704 31.165 31.823 0.076 0.000 0.651 52 V HN 0.374 nan 8.190 nan 0.000 0.450 53 D N 0.152 120.573 120.400 0.034 0.000 2.116 53 D HA -0.177 4.453 4.640 -0.017 0.000 0.193 53 D C 2.025 178.365 176.300 0.065 0.000 0.998 53 D CA 1.690 55.719 54.000 0.049 0.000 0.836 53 D CB -0.178 40.595 40.800 -0.045 0.000 0.951 53 D HN 0.406 nan 8.370 nan 0.000 0.449 54 L N -0.319 120.963 121.223 0.100 0.000 2.005 54 L HA -0.130 4.200 4.340 -0.017 0.000 0.207 54 L C 2.565 179.548 176.870 0.187 0.000 1.072 54 L CA 0.368 55.309 54.840 0.169 0.000 0.744 54 L CB -0.577 41.567 42.059 0.142 0.000 0.895 54 L HN 0.133 nan 8.230 nan 0.000 0.433 55 L N 0.007 121.303 121.223 0.123 0.000 2.034 55 L HA -0.232 4.098 4.340 -0.017 0.000 0.217 55 L C 2.398 179.308 176.870 0.066 0.000 1.077 55 L CA 1.782 56.677 54.840 0.090 0.000 0.769 55 L CB -0.573 41.508 42.059 0.037 0.000 0.890 55 L HN -0.032 nan 8.230 nan 0.000 0.435 56 V N -0.804 119.129 119.914 0.033 0.000 2.515 56 V HA -0.275 3.835 4.120 -0.017 0.000 0.250 56 V C 2.461 178.509 176.094 -0.077 0.000 1.058 56 V CA 1.817 64.116 62.300 -0.000 0.000 1.064 56 V CB -0.470 31.360 31.823 0.011 0.000 0.675 56 V HN 0.593 nan 8.190 nan 0.000 0.461 57 Q N -1.476 118.218 119.800 -0.177 0.000 2.123 57 Q HA -0.070 4.260 4.340 -0.017 0.000 0.196 57 Q C 1.838 177.456 176.000 -0.637 0.000 0.958 57 Q CA 1.487 56.992 55.803 -0.496 0.000 0.841 57 Q CB 0.004 28.236 28.738 -0.843 0.000 0.915 57 Q HN 0.745 nan 8.270 nan 0.000 0.455 58 Y N -0.087 120.216 120.300 0.005 0.000 2.462 58 Y HA 0.200 4.739 4.550 -0.018 0.000 0.253 58 Y C 1.074 176.998 175.900 0.041 0.000 1.095 58 Y CA -0.395 57.712 58.100 0.012 0.000 1.283 58 Y CB 0.421 38.880 38.460 -0.002 0.000 1.138 58 Y HN -0.127 nan 8.280 nan 0.000 0.522 59 S N 3.466 119.270 115.700 0.174 0.000 2.573 59 S HA -0.054 4.406 4.470 -0.017 0.000 0.297 59 S C -0.963 173.727 174.600 0.149 0.000 1.280 59 S CA -0.857 57.462 58.200 0.199 0.000 1.061 59 S CB 0.696 64.025 63.200 0.216 0.000 0.812 59 S HN 0.180 nan 8.310 nan 0.000 0.500 60 P HA -0.061 nan 4.420 nan 0.000 0.217 60 P C 0.066 177.345 177.300 -0.034 0.000 1.154 60 P CA 0.801 63.922 63.100 0.034 0.000 0.841 60 P CB -0.105 31.594 31.700 -0.001 0.000 0.788 61 N N 0.552 119.195 118.700 -0.095 0.000 2.424 61 N HA 0.095 4.825 4.740 -0.017 0.000 0.271 61 N C -0.191 175.380 175.510 0.102 0.000 0.985 61 N CA -0.282 52.663 53.050 -0.176 0.000 0.921 61 N CB 1.135 39.212 38.487 -0.682 0.000 1.149 61 N HN -0.110 nan 8.380 nan 0.000 0.492 62 K N 2.777 123.219 120.400 0.069 0.000 2.681 62 K HA 0.237 4.547 4.320 -0.017 0.000 0.211 62 K C -0.007 176.650 176.600 0.096 0.000 1.075 62 K CA -0.266 56.085 56.287 0.108 0.000 1.141 62 K CB 0.652 33.184 32.500 0.054 0.000 0.896 62 K HN 0.314 nan 8.250 nan 0.000 0.470 63 R N 0.827 121.399 120.500 0.120 0.000 2.490 63 R HA 0.091 4.421 4.340 -0.017 0.000 0.278 63 R C 0.807 177.176 176.300 0.116 0.000 1.069 63 R CA -0.166 55.990 56.100 0.093 0.000 1.080 63 R CB 0.770 31.113 30.300 0.073 0.000 1.030 63 R HN 0.248 nan 8.270 nan 0.000 0.491 64 E N 1.514 121.754 120.200 0.068 0.000 2.097 64 E HA -0.193 4.147 4.350 -0.017 0.000 0.196 64 E C 1.871 178.503 176.600 0.054 0.000 1.000 64 E CA 1.562 57.991 56.400 0.049 0.000 0.804 64 E CB -0.093 29.625 29.700 0.029 0.000 0.740 64 E HN 0.889 nan 8.360 nan 0.000 0.454 65 G N -0.095 108.747 108.800 0.070 0.000 2.509 65 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.218 65 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.218 65 G C 1.187 176.159 174.900 0.120 0.000 1.124 65 G CA 0.223 45.365 45.100 0.072 0.000 0.776 65 G HN 0.196 nan 8.290 nan 0.000 0.547 66 F N 0.474 120.414 119.950 -0.015 0.000 2.315 66 F HA 0.345 4.865 4.527 -0.012 0.000 0.284 66 F C 2.329 178.120 175.800 -0.015 0.000 1.049 66 F CA 0.188 58.177 58.000 -0.017 0.000 1.323 66 F CB -0.250 38.741 39.000 -0.015 0.000 1.113 66 F HN -0.022 nan 8.300 nan 0.000 0.544 67 L N -0.318 120.881 121.223 -0.040 0.000 2.042 67 L HA -0.258 4.072 4.340 -0.017 0.000 0.210 67 L C 2.509 179.291 176.870 -0.147 0.000 1.076 67 L CA 1.636 56.400 54.840 -0.128 0.000 0.749 67 L CB -0.964 41.099 42.059 0.006 0.000 0.893 67 L HN 0.143 nan 8.230 nan 0.000 0.432 68 S N -0.308 115.340 115.700 -0.087 0.000 2.348 68 S HA -0.096 4.364 4.470 -0.017 0.000 0.221 68 S C -0.311 174.225 174.600 -0.107 0.000 1.033 68 S CA 1.516 59.671 58.200 -0.076 0.000 1.010 68 S CB -1.031 62.144 63.200 -0.041 0.000 0.891 68 S HN 0.287 nan 8.310 nan 0.000 0.442 69 P HA -0.059 nan 4.420 nan 0.000 0.215 69 P C 1.556 178.752 177.300 -0.172 0.000 1.153 69 P CA 0.616 63.636 63.100 -0.132 0.000 0.853 69 P CB -0.011 31.614 31.700 -0.126 0.000 0.788 70 L N 0.208 121.250 121.223 -0.301 0.000 2.027 70 L HA -0.089 4.241 4.340 -0.017 0.000 0.206 70 L C 2.144 178.899 176.870 -0.191 0.000 1.074 70 L CA 2.000 56.655 54.840 -0.310 0.000 0.745 70 L CB -1.452 40.258 42.059 -0.581 0.000 0.898 70 L HN -0.192 nan 8.230 nan 0.000 0.433 71 K N -0.191 120.103 120.400 -0.177 0.000 2.103 71 K HA -0.153 4.157 4.320 -0.017 0.000 0.207 71 K C 1.903 178.428 176.600 -0.125 0.000 1.048 71 K CA 1.397 57.607 56.287 -0.129 0.000 0.930 71 K CB -0.188 32.260 32.500 -0.086 0.000 0.716 71 K HN 0.441 nan 8.250 nan 0.000 0.444 72 A N 0.308 123.066 122.820 -0.103 0.000 1.940 72 A HA -0.211 4.099 4.320 -0.017 0.000 0.219 72 A C 2.113 179.636 177.584 -0.101 0.000 1.176 72 A CA 1.541 53.526 52.037 -0.087 0.000 0.631 72 A CB -0.757 18.207 19.000 -0.060 0.000 0.814 72 A HN 0.534 nan 8.150 nan 0.000 0.446 73 Y N 0.341 120.510 120.300 -0.218 0.000 2.153 73 Y HA -0.017 4.523 4.550 -0.016 0.000 0.289 73 Y C 1.839 177.518 175.900 -0.368 0.000 1.127 73 Y CA 1.498 59.448 58.100 -0.250 0.000 1.131 73 Y CB -0.462 37.849 38.460 -0.249 0.000 0.995 73 Y HN 0.167 nan 8.280 nan 0.000 0.505 74 L N 0.146 120.959 121.223 -0.684 0.000 2.447 74 L HA -0.212 4.118 4.340 -0.017 0.000 0.225 74 L C 1.763 178.373 176.870 -0.432 0.000 1.148 74 L CA 0.711 54.958 54.840 -0.988 0.000 0.808 74 L CB -0.299 41.418 42.059 -0.569 0.000 0.928 74 L HN 0.371 nan 8.230 nan 0.000 0.448 75 I N -1.124 119.229 120.570 -0.363 0.000 4.018 75 I HA 0.044 4.204 4.170 -0.017 0.000 0.337 75 I C 1.244 176.941 176.117 -0.700 0.000 1.327 75 I CA 0.293 61.409 61.300 -0.307 0.000 1.100 75 I CB 0.066 38.014 38.000 -0.086 0.000 1.025 75 I HN 0.171 nan 8.210 nan 0.000 0.396 76 S N -0.193 115.132 115.700 -0.624 0.000 2.603 76 S HA 0.082 4.542 4.470 -0.017 0.000 0.268 76 S C 1.299 175.531 174.600 -0.615 0.000 1.317 76 S CA -0.345 57.559 58.200 -0.494 0.000 1.012 76 S CB 1.726 64.765 63.200 -0.269 0.000 0.926 76 S HN 0.366 nan 8.310 nan 0.000 0.539 77 E N 1.125 121.131 120.200 -0.324 0.000 2.048 77 E HA -0.340 4.000 4.350 -0.017 0.000 0.202 77 E C 1.773 178.281 176.600 -0.154 0.000 1.021 77 E CA 1.844 58.141 56.400 -0.172 0.000 0.825 77 E CB -0.450 29.220 29.700 -0.051 0.000 0.756 77 E HN 0.909 nan 8.360 nan 0.000 0.454 78 E N -0.702 119.436 120.200 -0.104 0.000 2.108 78 E HA -0.255 4.085 4.350 -0.017 0.000 0.203 78 E C 1.937 178.494 176.600 -0.072 0.000 1.022 78 E CA 1.732 58.110 56.400 -0.037 0.000 0.823 78 E CB -0.347 29.392 29.700 0.064 0.000 0.744 78 E HN 0.398 nan 8.360 nan 0.000 0.456 79 F N -0.151 119.564 119.950 -0.392 0.000 2.259 79 F HA -0.093 4.425 4.527 -0.014 0.000 0.298 79 F C 1.673 177.328 175.800 -0.242 0.000 1.088 79 F CA 0.867 58.606 58.000 -0.435 0.000 1.358 79 F CB -0.079 38.465 39.000 -0.761 0.000 1.040 79 F HN 0.045 nan 8.300 nan 0.000 0.505 80 F N 0.280 119.992 119.950 -0.397 0.000 2.456 80 F HA -0.057 4.460 4.527 -0.016 0.000 0.298 80 F C 2.241 177.596 175.800 -0.743 0.000 1.104 80 F CA 0.449 58.011 58.000 -0.730 0.000 1.435 80 F CB -1.431 37.297 39.000 -0.453 0.000 1.078 80 F HN 0.054 nan 8.300 nan 0.000 0.546 81 N N 0.357 118.912 118.700 -0.242 0.000 2.216 81 N HA -0.120 4.610 4.740 -0.017 0.000 0.183 81 N C 2.181 177.543 175.510 -0.246 0.000 1.017 81 N CA 0.532 53.465 53.050 -0.195 0.000 0.861 81 N CB -0.271 38.157 38.487 -0.098 0.000 0.986 81 N HN 0.205 nan 8.380 nan 0.000 0.428 82 L N 1.447 122.485 121.223 -0.308 0.000 2.056 82 L HA -0.037 4.293 4.340 -0.017 0.000 0.207 82 L C 1.871 178.513 176.870 -0.380 0.000 1.078 82 L CA 1.270 55.933 54.840 -0.294 0.000 0.749 82 L CB -0.810 41.071 42.059 -0.297 0.000 0.901 82 L HN 0.118 nan 8.230 nan 0.000 0.433 83 L N 0.093 120.925 121.223 -0.652 0.000 2.156 83 L HA -0.065 4.265 4.340 -0.017 0.000 0.208 83 L C 2.665 179.260 176.870 -0.458 0.000 1.095 83 L CA 0.869 55.261 54.840 -0.747 0.000 0.770 83 L CB -0.682 40.549 42.059 -1.380 0.000 0.914 83 L HN 0.290 nan 8.230 nan 0.000 0.439 84 A N -0.709 121.822 122.820 -0.482 0.000 2.167 84 A HA -0.130 4.179 4.320 -0.017 0.000 0.214 84 A C 2.159 179.768 177.584 0.040 0.000 1.151 84 A CA 0.661 52.622 52.037 -0.127 0.000 0.735 84 A CB -0.225 18.684 19.000 -0.152 0.000 0.802 84 A HN 0.437 nan 8.150 nan 0.000 0.467 85 Q N -0.114 119.675 119.800 -0.017 0.000 2.050 85 Q HA -0.201 4.129 4.340 -0.017 0.000 0.202 85 Q C 2.033 178.095 176.000 0.104 0.000 0.980 85 Q CA 1.638 57.463 55.803 0.037 0.000 0.840 85 Q CB -0.254 28.478 28.738 -0.010 0.000 0.898 85 Q HN 0.660 nan 8.270 nan 0.000 0.424 86 K N 0.827 121.296 120.400 0.115 0.000 2.293 86 K HA -0.181 4.129 4.320 -0.017 0.000 0.204 86 K C 1.423 178.126 176.600 0.173 0.000 1.045 86 K CA 1.015 57.390 56.287 0.145 0.000 0.933 86 K CB 0.018 32.633 32.500 0.190 0.000 0.736 86 K HN 0.240 nan 8.250 nan 0.000 0.463 87 L N 0.199 121.551 121.223 0.215 0.000 2.616 87 L HA 0.113 4.442 4.340 -0.017 0.000 0.229 87 L C -0.243 176.797 176.870 0.284 0.000 1.110 87 L CA -0.043 54.939 54.840 0.236 0.000 0.884 87 L CB 0.079 42.295 42.059 0.261 0.000 1.115 87 L HN 0.133 nan 8.230 nan 0.000 0.481 88 E N 0.657 121.012 120.200 0.258 0.000 2.228 88 E HA -0.250 4.090 4.350 -0.017 0.000 0.213 88 E C 1.037 177.706 176.600 0.114 0.000 1.282 88 E CA -0.033 56.518 56.400 0.252 0.000 0.707 88 E CB -1.477 28.281 29.700 0.097 0.000 1.150 88 E HN 0.514 nan 8.360 nan 0.000 0.362 89 L N 0.400 121.788 121.223 0.274 0.000 2.191 89 L HA -0.207 4.123 4.340 -0.017 0.000 0.212 89 L C 2.705 179.631 176.870 0.093 0.000 1.103 89 L CA 1.525 56.522 54.840 0.261 0.000 0.769 89 L CB -0.752 41.450 42.059 0.239 0.000 0.908 89 L HN 0.546 nan 8.230 nan 0.000 0.438 90 H N 1.530 120.615 119.070 0.024 0.000 2.426 90 H HA -0.236 4.310 4.556 -0.017 0.000 0.298 90 H C 1.716 176.984 175.328 -0.099 0.000 1.107 90 H CA 1.728 57.761 56.048 -0.025 0.000 1.298 90 H CB -0.621 29.119 29.762 -0.035 0.000 1.377 90 H HN 0.519 nan 8.280 nan 0.000 0.519 91 K N -0.427 119.493 120.400 -0.800 0.000 2.444 91 K HA 0.080 4.390 4.320 -0.017 0.000 0.193 91 K C 0.617 176.819 176.600 -0.664 0.000 1.024 91 K CA 0.363 56.214 56.287 -0.726 0.000 1.077 91 K CB 0.114 32.043 32.500 -0.951 0.000 0.833 91 K HN 0.161 nan 8.250 nan 0.000 0.517 92 F N 1.333 121.198 119.950 -0.142 0.000 2.680 92 F HA 0.364 4.880 4.527 -0.017 0.000 0.290 92 F C 0.848 176.597 175.800 -0.086 0.000 1.114 92 F CA -0.972 56.966 58.000 -0.103 0.000 1.333 92 F CB 0.129 39.072 39.000 -0.094 0.000 1.091 92 F HN -0.189 nan 8.300 nan 0.000 0.606 93 I N 2.289 122.924 120.570 0.108 0.000 2.815 93 I HA -0.047 4.113 4.170 -0.017 0.000 0.291 93 I C 0.329 176.428 176.117 -0.030 0.000 1.209 93 I CA 0.541 61.881 61.300 0.067 0.000 1.431 93 I CB 0.330 38.387 38.000 0.095 0.000 1.351 93 I HN -0.026 nan 8.210 nan 0.000 0.585 94 R N 7.016 127.449 120.500 -0.112 0.000 2.288 94 R HA 0.669 4.999 4.340 -0.017 0.000 0.326 94 R C -0.813 175.358 176.300 -0.215 0.000 0.959 94 R CA -0.603 55.267 56.100 -0.384 0.000 0.834 94 R CB 1.668 31.446 30.300 -0.870 0.000 1.157 94 R HN 0.566 nan 8.270 nan 0.000 0.470 95 I N 1.872 122.445 120.570 0.004 0.000 2.722 95 I HA 0.314 4.474 4.170 -0.017 0.000 0.295 95 I C -1.357 174.946 176.117 0.310 0.000 1.161 95 I CA -1.065 60.357 61.300 0.203 0.000 1.032 95 I CB 2.412 40.461 38.000 0.082 0.000 1.244 95 I HN 0.316 nan 8.210 nan 0.000 0.421 96 K N 5.776 126.365 120.400 0.314 0.000 2.240 96 K HA 0.471 4.780 4.320 -0.017 0.000 0.271 96 K C 0.180 176.847 176.600 0.112 0.000 1.018 96 K CA -0.304 56.094 56.287 0.185 0.000 0.874 96 K CB 0.636 33.191 32.500 0.092 0.000 1.098 96 K HN 0.536 nan 8.250 nan 0.000 0.458 97 R N 0.813 121.358 120.500 0.076 0.000 3.826 97 R HA -0.240 4.090 4.340 -0.017 0.000 0.295 97 R C 0.342 176.668 176.300 0.044 0.000 1.200 97 R CA 1.014 57.143 56.100 0.049 0.000 0.818 97 R CB -2.472 27.850 30.300 0.036 0.000 1.216 97 R HN 0.584 nan 8.270 nan 0.000 0.513 98 G N 0.441 109.267 108.800 0.044 0.000 2.552 98 G HA2 0.518 4.468 3.960 -0.017 0.000 0.324 98 G HA3 0.518 4.468 3.960 -0.017 0.000 0.324 98 G C -1.236 173.662 174.900 -0.002 0.000 1.217 98 G CA -0.913 44.192 45.100 0.008 0.000 0.989 98 G HN 0.086 nan 8.290 nan 0.000 0.490 99 K N 0.598 120.988 120.400 -0.018 0.000 2.358 99 K HA 0.367 4.676 4.320 -0.017 0.000 0.260 99 K C -0.130 176.458 176.600 -0.019 0.000 0.956 99 K CA -0.718 55.565 56.287 -0.007 0.000 0.834 99 K CB 1.179 33.680 32.500 0.001 0.000 1.102 99 K HN 0.358 nan 8.250 nan 0.000 0.431 100 I N 5.635 126.203 120.570 -0.004 0.000 2.593 100 I HA -0.120 4.040 4.170 -0.017 0.000 0.304 100 I C 0.396 176.519 176.117 0.011 0.000 1.176 100 I CA -0.148 61.155 61.300 0.006 0.000 1.533 100 I CB -1.180 36.844 38.000 0.040 0.000 1.492 100 I HN 0.642 nan 8.210 nan 0.000 0.704 101 N N 3.784 122.485 118.700 0.003 0.000 2.374 101 N HA 0.078 4.807 4.740 -0.017 0.000 0.284 101 N C 0.554 176.076 175.510 0.020 0.000 1.280 101 N CA -0.477 52.578 53.050 0.010 0.000 0.963 101 N CB 0.462 38.956 38.487 0.011 0.000 1.141 101 N HN 0.191 nan 8.380 nan 0.000 0.565 102 E N -1.715 118.496 120.200 0.018 0.000 2.418 102 E HA -0.017 4.323 4.350 -0.017 0.000 0.197 102 E C 1.047 177.668 176.600 0.035 0.000 1.026 102 E CA 0.914 57.325 56.400 0.018 0.000 0.862 102 E CB -0.350 29.355 29.700 0.008 0.000 0.799 102 E HN 0.632 nan 8.360 nan 0.000 0.518 103 T N 0.901 115.481 114.554 0.044 0.000 2.852 103 T HA 0.004 4.344 4.350 -0.017 0.000 0.256 103 T C 1.669 176.418 174.700 0.081 0.000 1.038 103 T CA 0.427 62.566 62.100 0.065 0.000 1.141 103 T CB 0.015 68.927 68.868 0.074 0.000 0.869 103 T HN 0.046 nan 8.240 nan 0.000 0.439 104 I N 1.705 122.320 120.570 0.075 0.000 2.099 104 I HA -0.138 4.022 4.170 -0.017 0.000 0.239 104 I C 2.433 178.583 176.117 0.056 0.000 1.066 104 I CA 1.534 62.891 61.300 0.094 0.000 1.324 104 I CB -1.274 36.764 38.000 0.064 0.000 1.037 104 I HN 0.266 nan 8.210 nan 0.000 0.401 105 I N 1.013 121.623 120.570 0.066 0.000 2.145 105 I HA -0.282 3.878 4.170 -0.017 0.000 0.244 105 I C 2.732 178.917 176.117 0.113 0.000 1.075 105 I CA 1.830 63.179 61.300 0.083 0.000 1.332 105 I CB -1.184 36.857 38.000 0.069 0.000 1.033 105 I HN 0.290 nan 8.210 nan 0.000 0.410 106 G N 0.502 109.370 108.800 0.114 0.000 2.440 106 G HA2 -0.250 3.700 3.960 -0.017 0.000 0.218 106 G HA3 -0.250 3.700 3.960 -0.017 0.000 0.218 106 G C 1.313 176.347 174.900 0.223 0.000 1.154 106 G CA 1.076 46.302 45.100 0.211 0.000 0.767 106 G HN 0.332 nan 8.290 nan 0.000 0.552 107 D N -0.001 120.433 120.400 0.057 0.000 2.149 107 D HA -0.048 4.582 4.640 -0.017 0.000 0.201 107 D C 2.737 178.852 176.300 -0.308 0.000 0.972 107 D CA 0.529 54.459 54.000 -0.116 0.000 0.835 107 D CB -0.152 40.511 40.800 -0.227 0.000 0.966 107 D HN 0.199 nan 8.370 nan 0.000 0.476 108 V N 1.047 120.779 119.914 -0.304 0.000 2.453 108 V HA -0.193 3.916 4.120 -0.017 0.000 0.247 108 V C 2.105 178.192 176.094 -0.010 0.000 1.048 108 V CA 0.896 63.064 62.300 -0.221 0.000 1.049 108 V CB -0.473 31.317 31.823 -0.055 0.000 0.672 108 V HN 0.060 nan 8.190 nan 0.000 0.457 109 F N 1.712 121.639 119.950 -0.039 0.000 2.069 109 F HA -0.226 4.291 4.527 -0.017 0.000 0.298 109 F C 2.376 178.238 175.800 0.103 0.000 1.113 109 F CA 2.302 60.322 58.000 0.033 0.000 1.214 109 F CB -0.354 38.662 39.000 0.028 0.000 0.978 109 F HN 0.254 nan 8.300 nan 0.000 0.474 110 E N 0.290 120.533 120.200 0.072 0.000 2.051 110 E HA -0.201 4.139 4.350 -0.017 0.000 0.192 110 E C 2.370 178.974 176.600 0.007 0.000 0.991 110 E CA 1.137 57.545 56.400 0.012 0.000 0.799 110 E CB -0.582 29.188 29.700 0.118 0.000 0.748 110 E HN 0.492 nan 8.360 nan 0.000 0.449 111 A N 1.404 124.216 122.820 -0.013 0.000 1.940 111 A HA -0.162 4.148 4.320 -0.017 0.000 0.219 111 A C 2.201 179.777 177.584 -0.013 0.000 1.176 111 A CA 0.971 53.019 52.037 0.018 0.000 0.631 111 A CB -0.641 18.366 19.000 0.013 0.000 0.814 111 A HN 0.180 nan 8.150 nan 0.000 0.446 112 L N -2.266 118.878 121.223 -0.131 0.000 2.083 112 L HA -0.223 4.106 4.340 -0.017 0.000 0.209 112 L C 2.499 179.155 176.870 -0.356 0.000 1.083 112 L CA 1.450 56.128 54.840 -0.270 0.000 0.752 112 L CB -0.297 41.504 42.059 -0.430 0.000 0.899 112 L HN 0.687 nan 8.230 nan 0.000 0.433 113 W N -1.215 120.023 121.300 -0.103 0.000 2.436 113 W HA -0.092 4.559 4.660 -0.016 0.000 0.284 113 W C 2.554 179.083 176.519 0.017 0.000 1.225 113 W CA 0.704 58.015 57.345 -0.057 0.000 1.271 113 W CB -0.273 29.108 29.460 -0.132 0.000 1.114 113 W HN 0.121 nan 8.180 nan 0.000 0.559 114 A N 0.543 123.475 122.820 0.187 0.000 1.898 114 A HA -0.048 4.262 4.320 -0.017 0.000 0.216 114 A C 2.080 179.806 177.584 0.236 0.000 1.181 114 A CA 2.086 54.240 52.037 0.196 0.000 0.620 114 A CB -1.236 17.851 19.000 0.144 0.000 0.819 114 A HN 0.169 nan 8.150 nan 0.000 0.442 115 A N -0.489 122.439 122.820 0.180 0.000 1.908 115 A HA -0.063 4.247 4.320 -0.017 0.000 0.218 115 A C 2.205 179.945 177.584 0.259 0.000 1.181 115 A CA 1.979 54.165 52.037 0.248 0.000 0.627 115 A CB -0.930 18.216 19.000 0.243 0.000 0.818 115 A HN 0.427 nan 8.150 nan 0.000 0.445 116 V N -1.397 118.571 119.914 0.090 0.000 2.548 116 V HA -0.219 3.890 4.120 -0.017 0.000 0.249 116 V C 2.295 178.310 176.094 -0.131 0.000 1.055 116 V CA 1.845 63.968 62.300 -0.295 0.000 1.065 116 V CB -1.023 30.535 31.823 -0.442 0.000 0.681 116 V HN 0.720 nan 8.190 nan 0.000 0.462 117 Y N 1.037 121.327 120.300 -0.016 0.000 2.089 117 Y HA -0.233 4.307 4.550 -0.016 0.000 0.282 117 Y C 2.241 178.153 175.900 0.020 0.000 1.139 117 Y CA 1.734 59.860 58.100 0.043 0.000 1.123 117 Y CB -0.393 38.124 38.460 0.095 0.000 0.980 117 Y HN 0.178 nan 8.280 nan 0.000 0.493 118 I N 0.330 120.856 120.570 -0.073 0.000 2.127 118 I HA -0.331 3.828 4.170 -0.017 0.000 0.241 118 I C 2.206 178.248 176.117 -0.125 0.000 1.075 118 I CA 2.109 63.308 61.300 -0.168 0.000 1.334 118 I CB -0.619 37.400 38.000 0.033 0.000 1.040 118 I HN 0.252 nan 8.210 nan 0.000 0.405 119 D N 0.772 121.148 120.400 -0.041 0.000 2.182 119 D HA -0.165 4.464 4.640 -0.017 0.000 0.201 119 D C 1.894 178.159 176.300 -0.059 0.000 0.986 119 D CA 1.385 55.372 54.000 -0.021 0.000 0.847 119 D CB 0.055 40.819 40.800 -0.060 0.000 0.942 119 D HN 0.329 nan 8.370 nan 0.000 0.467 120 S N -1.378 114.247 115.700 -0.124 0.000 2.754 120 S HA 0.305 4.765 4.470 -0.017 0.000 0.223 120 S C 1.507 176.011 174.600 -0.161 0.000 0.951 120 S CA 0.193 58.320 58.200 -0.121 0.000 0.954 120 S CB -0.114 63.027 63.200 -0.097 0.000 0.780 120 S HN 0.415 nan 8.310 nan 0.000 0.509 121 G N 2.168 110.868 108.800 -0.166 0.000 2.176 121 G HA2 -0.324 3.625 3.960 -0.017 0.000 0.252 121 G HA3 -0.324 3.625 3.960 -0.017 0.000 0.252 121 G C 0.250 174.996 174.900 -0.255 0.000 1.024 121 G CA -0.179 44.819 45.100 -0.171 0.000 0.755 121 G HN 0.587 nan 8.290 nan 0.000 0.507 122 R N -1.147 119.062 120.500 -0.484 0.000 3.322 122 R HA -0.155 4.175 4.340 -0.017 0.000 0.266 122 R C -0.412 175.662 176.300 -0.375 0.000 1.072 122 R CA 1.046 56.577 56.100 -0.949 0.000 0.715 122 R CB -1.635 28.298 30.300 -0.611 0.000 1.199 122 R HN 0.549 nan 8.270 nan 0.000 0.421 123 D N 0.025 120.346 120.400 -0.133 0.000 2.428 123 D HA 0.370 4.999 4.640 -0.017 0.000 0.221 123 D C 0.994 177.514 176.300 0.366 0.000 1.123 123 D CA 0.504 54.577 54.000 0.122 0.000 0.869 123 D CB 1.144 41.982 40.800 0.063 0.000 1.032 123 D HN 0.330 nan 8.370 nan 0.000 0.506 124 A N 4.707 127.778 122.820 0.419 0.000 1.929 124 A HA -0.152 4.158 4.320 -0.017 0.000 0.216 124 A C 1.844 179.590 177.584 0.271 0.000 1.176 124 A CA 0.758 53.038 52.037 0.406 0.000 0.628 124 A CB -0.080 19.118 19.000 0.330 0.000 0.816 124 A HN 0.545 nan 8.150 nan 0.000 0.444 125 N N -0.696 118.129 118.700 0.209 0.000 2.106 125 N HA -0.126 4.603 4.740 -0.017 0.000 0.188 125 N C 1.515 177.067 175.510 0.069 0.000 1.029 125 N CA 1.492 54.615 53.050 0.122 0.000 0.848 125 N CB -0.649 37.916 38.487 0.131 0.000 1.007 125 N HN 0.504 nan 8.380 nan 0.000 0.423 126 F N 2.364 122.312 119.950 -0.003 0.000 2.095 126 F HA -0.172 4.345 4.527 -0.017 0.000 0.298 126 F C 2.238 177.991 175.800 -0.078 0.000 1.104 126 F CA 1.422 59.405 58.000 -0.029 0.000 1.232 126 F CB -0.717 38.278 39.000 -0.008 0.000 0.987 126 F HN -0.053 nan 8.300 nan 0.000 0.475 127 T N 0.408 114.962 114.554 0.001 0.000 2.821 127 T HA -0.191 4.149 4.350 -0.017 0.000 0.267 127 T C 2.038 176.436 174.700 -0.504 0.000 1.046 127 T CA 1.464 63.508 62.100 -0.093 0.000 1.139 127 T CB -0.361 68.663 68.868 0.260 0.000 0.871 127 T HN 0.278 nan 8.240 nan 0.000 0.454 128 R N 1.044 121.121 120.500 -0.705 0.000 2.115 128 R HA -0.047 4.283 4.340 -0.017 0.000 0.230 128 R C 2.248 177.845 176.300 -1.172 0.000 1.111 128 R CA 1.313 56.483 56.100 -1.549 0.000 0.976 128 R CB -0.047 29.646 30.300 -1.010 0.000 0.870 128 R HN 0.442 nan 8.270 nan 0.000 0.445 129 E N 0.315 120.148 120.200 -0.611 0.000 2.046 129 E HA -0.148 4.192 4.350 -0.017 0.000 0.190 129 E C 2.038 178.414 176.600 -0.374 0.000 0.982 129 E CA 0.972 57.145 56.400 -0.379 0.000 0.800 129 E CB 0.007 29.557 29.700 -0.250 0.000 0.756 129 E HN 0.351 nan 8.360 nan 0.000 0.449 130 L N 0.200 121.148 121.223 -0.458 0.000 2.012 130 L HA -0.214 4.116 4.340 -0.017 0.000 0.210 130 L C 2.437 179.173 176.870 -0.224 0.000 1.073 130 L CA 1.232 55.900 54.840 -0.287 0.000 0.748 130 L CB -0.380 41.580 42.059 -0.165 0.000 0.891 130 L HN 0.207 nan 8.230 nan 0.000 0.431 131 F N -0.418 119.150 119.950 -0.638 0.000 2.102 131 F HA -0.297 4.219 4.527 -0.018 0.000 0.298 131 F C 2.369 177.920 175.800 -0.415 0.000 1.105 131 F CA 1.583 59.076 58.000 -0.846 0.000 1.239 131 F CB -0.281 37.928 39.000 -1.318 0.000 0.991 131 F HN 0.003 nan 8.300 nan 0.000 0.474 132 Y N 0.543 120.726 120.300 -0.194 0.000 2.242 132 Y HA -0.142 4.398 4.550 -0.017 0.000 0.291 132 Y C 2.452 178.218 175.900 -0.223 0.000 1.137 132 Y CA 1.104 59.114 58.100 -0.150 0.000 1.181 132 Y CB -1.293 37.096 38.460 -0.119 0.000 0.989 132 Y HN 0.082 nan 8.280 nan 0.000 0.527 133 K N 0.100 120.446 120.400 -0.091 0.000 2.211 133 K HA -0.122 4.188 4.320 -0.017 0.000 0.204 133 K C 1.544 178.007 176.600 -0.229 0.000 1.047 133 K CA 1.055 57.263 56.287 -0.133 0.000 0.935 133 K CB -0.189 32.229 32.500 -0.137 0.000 0.728 133 K HN 0.307 nan 8.250 nan 0.000 0.452 134 L N -1.417 119.539 121.223 -0.444 0.000 2.470 134 L HA 0.108 4.438 4.340 -0.017 0.000 0.219 134 L C 0.779 177.179 176.870 -0.782 0.000 1.071 134 L CA 0.088 54.486 54.840 -0.737 0.000 0.850 134 L CB 0.323 41.649 42.059 -1.222 0.000 1.040 134 L HN 0.079 nan 8.230 nan 0.000 0.475 135 F N -1.499 118.288 119.950 -0.270 0.000 2.871 135 F HA 0.210 4.727 4.527 -0.017 0.000 0.344 135 F C 1.952 177.687 175.800 -0.107 0.000 1.078 135 F CA -0.738 57.104 58.000 -0.262 0.000 1.149 135 F CB -0.165 38.494 39.000 -0.569 0.000 1.087 135 F HN -0.218 nan 8.300 nan 0.000 0.557 136 K N 1.681 122.128 120.400 0.078 0.000 2.034 136 K HA -0.291 4.019 4.320 -0.017 0.000 0.214 136 K C 2.132 178.716 176.600 -0.027 0.000 1.051 136 K CA 2.332 58.621 56.287 0.004 0.000 0.931 136 K CB -0.198 32.228 32.500 -0.123 0.000 0.715 136 K HN 0.408 nan 8.250 nan 0.000 0.446 137 E N 0.419 120.602 120.200 -0.028 0.000 2.049 137 E HA -0.269 4.071 4.350 -0.017 0.000 0.198 137 E C 1.441 178.055 176.600 0.024 0.000 1.007 137 E CA 2.081 58.465 56.400 -0.027 0.000 0.809 137 E CB -0.165 29.525 29.700 -0.018 0.000 0.749 137 E HN 0.373 nan 8.360 nan 0.000 0.450 138 D N 0.701 121.146 120.400 0.074 0.000 2.104 138 D HA -0.179 4.451 4.640 -0.017 0.000 0.194 138 D C 2.195 178.609 176.300 0.190 0.000 0.994 138 D CA 1.417 55.486 54.000 0.114 0.000 0.830 138 D CB -0.374 40.485 40.800 0.098 0.000 0.959 138 D HN 0.399 nan 8.370 nan 0.000 0.452 139 I N 0.109 120.810 120.570 0.217 0.000 2.252 139 I HA -0.211 3.948 4.170 -0.017 0.000 0.245 139 I C 2.229 178.407 176.117 0.102 0.000 1.102 139 I CA 0.428 61.881 61.300 0.254 0.000 1.385 139 I CB -0.166 38.002 38.000 0.280 0.000 1.064 139 I HN -0.066 nan 8.210 nan 0.000 0.414 140 L N 0.877 122.104 121.223 0.006 0.000 2.079 140 L HA -0.217 4.113 4.340 -0.017 0.000 0.210 140 L C 2.834 179.696 176.870 -0.013 0.000 1.081 140 L CA 2.156 56.947 54.840 -0.080 0.000 0.752 140 L CB -0.730 41.193 42.059 -0.227 0.000 0.896 140 L HN 0.378 nan 8.230 nan 0.000 0.433 141 S N -1.305 114.409 115.700 0.024 0.000 2.395 141 S HA -0.052 4.408 4.470 -0.017 0.000 0.225 141 S C 2.161 176.805 174.600 0.072 0.000 1.027 141 S CA 0.574 58.800 58.200 0.042 0.000 0.965 141 S CB -0.560 62.668 63.200 0.047 0.000 0.812 141 S HN 0.290 nan 8.310 nan 0.000 0.482 142 A N 1.858 124.744 122.820 0.110 0.000 1.972 142 A HA 0.107 4.417 4.320 -0.017 0.000 0.219 142 A C 2.188 179.811 177.584 0.065 0.000 1.169 142 A CA 1.413 53.525 52.037 0.124 0.000 0.635 142 A CB -0.787 18.318 19.000 0.175 0.000 0.810 142 A HN 0.615 nan 8.150 nan 0.000 0.446 143 I N -0.910 119.692 120.570 0.052 0.000 2.286 143 I HA -0.198 3.961 4.170 -0.017 0.000 0.245 143 I C 2.481 178.658 176.117 0.101 0.000 1.104 143 I CA 1.555 62.891 61.300 0.061 0.000 1.397 143 I CB -0.238 37.808 38.000 0.077 0.000 1.072 143 I HN 0.339 nan 8.210 nan 0.000 0.417 144 K N 1.571 122.019 120.400 0.080 0.000 2.103 144 K HA -0.220 4.090 4.320 -0.017 0.000 0.207 144 K C 1.487 178.132 176.600 0.075 0.000 1.048 144 K CA 1.893 58.225 56.287 0.075 0.000 0.930 144 K CB 0.027 32.555 32.500 0.046 0.000 0.716 144 K HN 0.512 nan 8.250 nan 0.000 0.444 145 E N -0.488 119.753 120.200 0.068 0.000 2.499 145 E HA 0.132 4.472 4.350 -0.017 0.000 0.199 145 E C 0.280 176.915 176.600 0.058 0.000 1.016 145 E CA -0.450 55.984 56.400 0.056 0.000 0.933 145 E CB 0.547 30.271 29.700 0.040 0.000 1.050 145 E HN 0.214 nan 8.360 nan 0.000 0.462 146 G N 1.483 110.340 108.800 0.096 0.000 2.491 146 G HA2 0.121 4.071 3.960 -0.017 0.000 0.238 146 G HA3 0.121 4.071 3.960 -0.017 0.000 0.238 146 G C -0.467 174.522 174.900 0.148 0.000 1.277 146 G CA -0.394 44.753 45.100 0.077 0.000 0.851 146 G HN 0.165 nan 8.290 nan 0.000 0.573 147 R N 1.190 121.720 120.500 0.050 0.000 2.522 147 R HA 0.245 4.575 4.340 -0.017 0.000 0.273 147 R C -1.324 174.980 176.300 0.006 0.000 1.133 147 R CA -0.620 55.533 56.100 0.088 0.000 0.969 147 R CB 2.105 32.410 30.300 0.009 0.000 1.235 147 R HN 0.399 nan 8.270 nan 0.000 0.433 148 V N 6.115 126.077 119.914 0.080 0.000 2.470 148 V HA 0.108 4.218 4.120 -0.017 0.000 0.276 148 V C 0.342 176.414 176.094 -0.037 0.000 1.040 148 V CA 0.075 62.374 62.300 -0.000 0.000 1.008 148 V CB 0.984 32.844 31.823 0.062 0.000 0.990 148 V HN 0.527 nan 8.190 nan 0.000 0.477 149 K N 5.356 125.705 120.400 -0.086 0.000 2.432 149 K HA 0.371 4.681 4.320 -0.017 0.000 0.226 149 K C -0.258 176.269 176.600 -0.122 0.000 1.057 149 K CA -0.554 55.669 56.287 -0.108 0.000 1.034 149 K CB 0.314 32.733 32.500 -0.136 0.000 1.561 149 K HN 0.451 nan 8.250 nan 0.000 0.492 150 K N 2.636 122.972 120.400 -0.107 0.000 2.489 150 K HA -0.039 4.270 4.320 -0.017 0.000 0.278 150 K C 0.294 176.776 176.600 -0.197 0.000 1.000 150 K CA 0.404 56.623 56.287 -0.114 0.000 1.012 150 K CB 0.502 32.955 32.500 -0.078 0.000 0.903 150 K HN 0.675 nan 8.250 nan 0.000 0.485 151 D N 1.949 122.243 120.400 -0.176 0.000 2.329 151 D HA -0.033 4.597 4.640 -0.017 0.000 0.246 151 D C 0.756 176.926 176.300 -0.217 0.000 1.111 151 D CA -0.297 53.555 54.000 -0.247 0.000 0.941 151 D CB 0.483 41.208 40.800 -0.124 0.000 1.169 151 D HN 0.393 nan 8.370 nan 0.000 0.441 152 Y N 0.699 120.998 120.300 -0.002 0.000 2.069 152 Y HA -0.253 4.287 4.550 -0.017 0.000 0.278 152 Y C 2.561 178.477 175.900 0.028 0.000 1.175 152 Y CA 1.539 59.647 58.100 0.013 0.000 1.134 152 Y CB -0.615 37.854 38.460 0.014 0.000 0.965 152 Y HN 0.411 nan 8.280 nan 0.000 0.498 153 K N -0.760 119.733 120.400 0.155 0.000 2.044 153 K HA -0.187 4.123 4.320 -0.017 0.000 0.210 153 K C 2.052 178.712 176.600 0.099 0.000 1.049 153 K CA 2.073 58.429 56.287 0.115 0.000 0.927 153 K CB -0.603 31.899 32.500 0.003 0.000 0.713 153 K HN 0.304 nan 8.250 nan 0.000 0.443 154 T N 1.791 116.373 114.554 0.046 0.000 2.708 154 T HA -0.111 4.229 4.350 -0.017 0.000 0.266 154 T C 1.983 176.709 174.700 0.044 0.000 1.037 154 T CA 1.178 63.297 62.100 0.032 0.000 1.146 154 T CB -0.228 68.638 68.868 -0.004 0.000 0.865 154 T HN 0.121 nan 8.240 nan 0.000 0.435 155 I N 0.750 121.344 120.570 0.041 0.000 2.069 155 I HA -0.204 3.956 4.170 -0.017 0.000 0.237 155 I C 2.393 178.557 176.117 0.080 0.000 1.053 155 I CA 1.139 62.471 61.300 0.053 0.000 1.311 155 I CB -0.523 37.517 38.000 0.067 0.000 1.030 155 I HN 0.164 nan 8.210 nan 0.000 0.398 156 L N 0.586 121.879 121.223 0.118 0.000 1.997 156 L HA -0.323 4.007 4.340 -0.017 0.000 0.216 156 L C 2.535 179.458 176.870 0.088 0.000 1.074 156 L CA 2.014 56.920 54.840 0.109 0.000 0.763 156 L CB -0.918 41.228 42.059 0.144 0.000 0.890 156 L HN 0.310 nan 8.230 nan 0.000 0.434 157 Q N -0.643 119.217 119.800 0.099 0.000 2.181 157 Q HA -0.252 4.078 4.340 -0.017 0.000 0.205 157 Q C 2.054 178.091 176.000 0.062 0.000 0.980 157 Q CA 2.097 57.950 55.803 0.083 0.000 0.862 157 Q CB -0.044 28.749 28.738 0.092 0.000 0.905 157 Q HN 0.717 nan 8.270 nan 0.000 0.429 158 E N -0.320 119.912 120.200 0.054 0.000 2.285 158 E HA -0.060 4.280 4.350 -0.017 0.000 0.194 158 E C 1.882 178.506 176.600 0.041 0.000 0.997 158 E CA 0.295 56.720 56.400 0.041 0.000 0.845 158 E CB 0.181 29.899 29.700 0.030 0.000 0.782 158 E HN 0.383 nan 8.360 nan 0.000 0.491 159 I N 0.940 121.539 120.570 0.049 0.000 2.277 159 I HA -0.215 3.944 4.170 -0.017 0.000 0.243 159 I C 2.771 178.933 176.117 0.076 0.000 1.094 159 I CA 1.461 62.790 61.300 0.049 0.000 1.393 159 I CB -0.292 37.737 38.000 0.049 0.000 1.078 159 I HN 0.193 nan 8.210 nan 0.000 0.417 160 T N -1.656 112.954 114.554 0.094 0.000 2.867 160 T HA -0.193 4.147 4.350 -0.017 0.000 0.268 160 T C 1.728 176.520 174.700 0.154 0.000 1.057 160 T CA 1.071 63.264 62.100 0.155 0.000 1.136 160 T CB -0.326 68.593 68.868 0.084 0.000 0.874 160 T HN 0.378 nan 8.240 nan 0.000 0.466 161 Q N 0.543 120.397 119.800 0.090 0.000 2.172 161 Q HA 0.034 4.364 4.340 -0.017 0.000 0.200 161 Q C 2.393 178.423 176.000 0.051 0.000 0.964 161 Q CA 1.055 56.901 55.803 0.072 0.000 0.855 161 Q CB -0.113 28.655 28.738 0.049 0.000 0.918 161 Q HN 0.619 nan 8.270 nan 0.000 0.444 162 K N 1.173 121.593 120.400 0.033 0.000 2.007 162 K HA -0.150 4.160 4.320 -0.017 0.000 0.206 162 K C 2.154 178.726 176.600 -0.048 0.000 1.047 162 K CA 0.945 57.228 56.287 -0.005 0.000 0.937 162 K CB 0.032 32.525 32.500 -0.010 0.000 0.718 162 K HN -0.048 nan 8.250 nan 0.000 0.438 163 R N -0.887 119.580 120.500 -0.055 0.000 2.062 163 R HA -0.116 4.213 4.340 -0.017 0.000 0.229 163 R C 1.019 177.072 176.300 -0.412 0.000 1.128 163 R CA 2.003 57.956 56.100 -0.245 0.000 0.960 163 R CB -0.073 30.104 30.300 -0.206 0.000 0.855 163 R HN 0.303 nan 8.270 nan 0.000 0.432 164 W N -0.293 120.990 121.300 -0.027 0.000 2.871 164 W HA 0.390 5.042 4.660 -0.013 0.000 0.340 164 W C -0.206 176.304 176.519 -0.016 0.000 1.058 164 W CA -0.469 56.863 57.345 -0.022 0.000 1.633 164 W CB 0.756 30.201 29.460 -0.026 0.000 1.067 164 W HN -0.068 nan 8.180 nan 0.000 0.554 165 K N 0.846 121.344 120.400 0.164 0.000 3.167 165 K HA -0.223 4.087 4.320 -0.017 0.000 0.272 165 K C -0.548 176.116 176.600 0.105 0.000 1.137 165 K CA 0.874 57.221 56.287 0.101 0.000 0.800 165 K CB -1.718 30.826 32.500 0.072 0.000 1.253 165 K HN 0.347 nan 8.250 nan 0.000 0.497 166 E N -0.046 120.228 120.200 0.122 0.000 2.393 166 E HA 0.422 4.762 4.350 -0.017 0.000 0.273 166 E C -0.767 175.857 176.600 0.041 0.000 0.918 166 E CA -1.030 55.411 56.400 0.068 0.000 0.773 166 E CB 1.910 31.639 29.700 0.049 0.000 1.275 166 E HN 0.104 nan 8.360 nan 0.000 0.451 167 R N 1.677 122.182 120.500 0.008 0.000 2.664 167 R HA 0.447 4.777 4.340 -0.017 0.000 0.286 167 R C -2.229 174.030 176.300 -0.068 0.000 0.967 167 R CA -1.796 54.301 56.100 -0.004 0.000 0.933 167 R CB 1.125 31.435 30.300 0.017 0.000 1.146 167 R HN 0.325 nan 8.270 nan 0.000 0.468 168 P HA 0.064 nan 4.420 nan 0.000 0.274 168 P C -0.974 176.095 177.300 -0.386 0.000 1.256 168 P CA -0.196 62.739 63.100 -0.275 0.000 0.795 168 P CB 0.850 32.337 31.700 -0.356 0.000 1.038 169 E N -0.342 119.592 120.200 -0.445 0.000 2.207 169 E HA 0.440 4.780 4.350 -0.017 0.000 0.270 169 E C -1.168 175.113 176.600 -0.532 0.000 0.927 169 E CA -0.495 55.699 56.400 -0.345 0.000 0.799 169 E CB 1.241 30.844 29.700 -0.162 0.000 1.172 169 E HN 0.391 nan 8.360 nan 0.000 0.404 170 Y N 0.963 121.260 120.300 -0.005 0.000 2.346 170 Y HA 0.332 4.871 4.550 -0.019 0.000 0.332 170 Y C -0.267 175.630 175.900 -0.005 0.000 0.985 170 Y CA -0.985 57.112 58.100 -0.004 0.000 1.112 170 Y CB 1.524 39.979 38.460 -0.008 0.000 1.170 170 Y HN 0.410 nan 8.280 nan 0.000 0.447 171 R N 2.402 122.976 120.500 0.124 0.000 2.621 171 R HA 0.727 5.057 4.340 -0.017 0.000 0.292 171 R C -1.856 174.492 176.300 0.079 0.000 0.969 171 R CA -1.086 55.060 56.100 0.078 0.000 0.887 171 R CB 1.582 31.905 30.300 0.039 0.000 1.180 171 R HN 0.596 nan 8.270 nan 0.000 0.450 172 L N 4.206 125.470 121.223 0.069 0.000 2.410 172 L HA 0.130 4.459 4.340 -0.017 0.000 0.273 172 L C 0.386 177.296 176.870 0.066 0.000 1.144 172 L CA -0.036 54.851 54.840 0.079 0.000 0.863 172 L CB 0.698 42.807 42.059 0.084 0.000 1.140 172 L HN 0.842 nan 8.230 nan 0.000 0.463 173 I N 2.069 122.680 120.570 0.069 0.000 2.731 173 I HA 0.145 4.305 4.170 -0.017 0.000 0.260 173 I C 0.763 176.903 176.117 0.039 0.000 1.138 173 I CA 0.917 62.245 61.300 0.046 0.000 1.461 173 I CB -0.963 37.061 38.000 0.040 0.000 1.128 173 I HN 0.765 nan 8.210 nan 0.000 0.438 174 S N -0.677 115.053 115.700 0.050 0.000 2.595 174 S HA 0.668 5.128 4.470 -0.017 0.000 0.270 174 S C -1.052 173.552 174.600 0.008 0.000 1.145 174 S CA -0.790 57.423 58.200 0.022 0.000 0.825 174 S CB 2.284 65.483 63.200 -0.001 0.000 1.107 174 S HN -0.190 nan 8.310 nan 0.000 0.461 175 V N 1.109 120.986 119.914 -0.060 0.000 2.760 175 V HA 0.834 4.944 4.120 -0.017 0.000 0.309 175 V C -1.133 174.840 176.094 -0.201 0.000 1.077 175 V CA -0.450 61.727 62.300 -0.206 0.000 0.910 175 V CB 1.842 33.542 31.823 -0.205 0.000 1.008 175 V HN 0.951 nan 8.190 nan 0.000 0.424 176 E N 1.486 121.524 120.200 -0.270 0.000 2.392 176 E HA 0.763 5.103 4.350 -0.017 0.000 0.279 176 E C -0.054 176.425 176.600 -0.201 0.000 0.964 176 E CA 0.193 56.485 56.400 -0.181 0.000 0.777 176 E CB 2.411 32.041 29.700 -0.118 0.000 1.249 176 E HN 1.215 nan 8.360 nan 0.000 0.449 177 G N 1.476 110.196 108.800 -0.133 0.000 2.525 177 G HA2 -0.076 3.874 3.960 -0.017 0.000 0.685 177 G HA3 -0.076 3.874 3.960 -0.017 0.000 0.685 177 G C -2.914 171.929 174.900 -0.095 0.000 1.290 177 G CA -1.054 43.970 45.100 -0.126 0.000 0.915 177 G HN 0.363 nan 8.290 nan 0.000 0.548 178 P HA 0.347 nan 4.420 nan 0.000 0.274 178 P C 0.880 178.163 177.300 -0.028 0.000 1.237 178 P CA -0.388 62.668 63.100 -0.074 0.000 0.793 178 P CB 0.277 31.784 31.700 -0.322 0.000 0.977 179 H N 0.393 119.444 119.070 -0.031 0.000 2.456 179 H HA -0.144 4.402 4.556 -0.017 0.000 0.296 179 H C 1.460 176.811 175.328 0.037 0.000 1.079 179 H CA 1.054 57.114 56.048 0.020 0.000 1.322 179 H CB 0.035 29.848 29.762 0.084 0.000 1.388 179 H HN 0.603 nan 8.280 nan 0.000 0.538 180 H N -0.044 119.104 119.070 0.130 0.000 2.539 180 H HA 0.238 4.784 4.556 -0.017 0.000 0.269 180 H C 0.411 175.771 175.328 0.053 0.000 0.980 180 H CA 0.211 56.307 56.048 0.079 0.000 1.152 180 H CB 0.305 30.102 29.762 0.057 0.000 1.407 180 H HN 0.145 nan 8.280 nan 0.000 0.564 181 K N 1.289 121.466 120.400 -0.371 0.000 3.050 181 K HA 0.229 4.538 4.320 -0.017 0.000 0.185 181 K C -0.913 175.558 176.600 -0.215 0.000 1.147 181 K CA -0.277 55.846 56.287 -0.272 0.000 0.916 181 K CB 1.012 33.278 32.500 -0.389 0.000 1.119 181 K HN 0.017 nan 8.250 nan 0.000 0.605 182 K N 1.384 121.681 120.400 -0.172 0.000 2.095 182 K HA 0.341 4.651 4.320 -0.017 0.000 0.252 182 K C -0.703 175.708 176.600 -0.315 0.000 0.977 182 K CA -0.726 55.373 56.287 -0.314 0.000 0.900 182 K CB 1.698 33.916 32.500 -0.470 0.000 1.060 182 K HN 0.117 nan 8.250 nan 0.000 0.449 183 K N 2.856 122.984 120.400 -0.454 0.000 2.507 183 K HA 0.288 4.598 4.320 -0.017 0.000 0.252 183 K C -1.629 174.732 176.600 -0.399 0.000 0.943 183 K CA -0.474 55.648 56.287 -0.275 0.000 0.808 183 K CB 0.726 33.136 32.500 -0.149 0.000 1.142 183 K HN 0.343 nan 8.250 nan 0.000 0.426 184 F N 4.433 124.368 119.950 -0.025 0.000 2.443 184 F HA 0.484 5.002 4.527 -0.016 0.000 0.335 184 F C 0.349 176.141 175.800 -0.013 0.000 1.104 184 F CA -0.804 57.183 58.000 -0.021 0.000 1.013 184 F CB 1.400 40.387 39.000 -0.023 0.000 1.136 184 F HN 0.236 nan 8.300 nan 0.000 0.470 185 I N 4.271 124.938 120.570 0.162 0.000 2.359 185 I HA 0.368 4.527 4.170 -0.017 0.000 0.284 185 I C -0.901 175.279 176.117 0.106 0.000 1.018 185 I CA -0.615 60.744 61.300 0.098 0.000 1.173 185 I CB 1.163 39.192 38.000 0.049 0.000 1.326 185 I HN 0.251 nan 8.210 nan 0.000 0.462 186 V N 5.761 125.734 119.914 0.097 0.000 2.732 186 V HA 0.386 4.495 4.120 -0.017 0.000 0.310 186 V C -0.080 176.072 176.094 0.097 0.000 1.053 186 V CA -0.676 61.683 62.300 0.098 0.000 0.957 186 V CB 2.188 34.063 31.823 0.087 0.000 1.018 186 V HN 0.685 nan 8.190 nan 0.000 0.452 187 E N 2.023 122.285 120.200 0.104 0.000 2.171 187 E HA 0.704 5.044 4.350 -0.017 0.000 0.271 187 E C -0.802 175.856 176.600 0.097 0.000 0.916 187 E CA -0.667 55.780 56.400 0.079 0.000 0.774 187 E CB 1.774 31.498 29.700 0.039 0.000 1.128 187 E HN 0.866 nan 8.360 nan 0.000 0.403 188 A N 4.771 127.632 122.820 0.069 0.000 2.324 188 A HA 0.607 4.917 4.320 -0.017 0.000 0.330 188 A C -0.768 176.754 177.584 -0.102 0.000 1.165 188 A CA -0.577 51.435 52.037 -0.041 0.000 0.813 188 A CB 1.033 20.080 19.000 0.078 0.000 1.197 188 A HN 0.604 nan 8.150 nan 0.000 0.484 189 K N 1.366 121.642 120.400 -0.207 0.000 2.543 189 K HA 0.605 4.915 4.320 -0.017 0.000 0.255 189 K C -2.415 174.085 176.600 -0.166 0.000 0.934 189 K CA -0.532 55.677 56.287 -0.130 0.000 0.810 189 K CB 1.752 34.194 32.500 -0.097 0.000 1.315 189 K HN 0.614 nan 8.250 nan 0.000 0.433 190 I N 4.277 124.779 120.570 -0.114 0.000 2.571 190 I HA 0.353 4.513 4.170 -0.017 0.000 0.286 190 I C -0.633 175.395 176.117 -0.148 0.000 1.134 190 I CA 0.144 61.351 61.300 -0.155 0.000 1.052 190 I CB 1.226 39.124 38.000 -0.171 0.000 1.237 190 I HN 0.810 nan 8.210 nan 0.000 0.435 191 K N 4.240 124.522 120.400 -0.197 0.000 2.443 191 K HA -0.199 4.111 4.320 -0.017 0.000 0.175 191 K C 0.342 176.893 176.600 -0.081 0.000 1.379 191 K CA 1.317 57.484 56.287 -0.200 0.000 0.413 191 K CB -0.891 31.420 32.500 -0.315 0.000 0.695 191 K HN 0.666 nan 8.250 nan 0.000 0.754 192 E N 0.482 120.676 120.200 -0.010 0.000 2.498 192 E HA 0.127 4.467 4.350 -0.017 0.000 0.203 192 E C -0.287 176.235 176.600 -0.129 0.000 1.013 192 E CA 0.243 56.592 56.400 -0.085 0.000 0.927 192 E CB 0.112 29.724 29.700 -0.146 0.000 1.012 192 E HN 0.273 nan 8.360 nan 0.000 0.482 193 Y N 0.986 121.214 120.300 -0.119 0.000 2.316 193 Y HA 0.323 4.865 4.550 -0.013 0.000 0.331 193 Y C 0.640 176.491 175.900 -0.082 0.000 1.083 193 Y CA -0.127 57.921 58.100 -0.086 0.000 1.206 193 Y CB 0.736 39.148 38.460 -0.080 0.000 1.195 193 Y HN -0.298 nan 8.280 nan 0.000 0.497 194 R N 1.141 121.659 120.500 0.031 0.000 2.686 194 R HA 0.795 5.125 4.340 -0.017 0.000 0.283 194 R C -1.027 175.284 176.300 0.018 0.000 0.978 194 R CA -0.914 55.190 56.100 0.007 0.000 0.897 194 R CB 2.199 32.484 30.300 -0.024 0.000 1.192 194 R HN 0.718 nan 8.270 nan 0.000 0.457 195 T N -0.478 114.088 114.554 0.020 0.000 2.889 195 T HA 0.519 4.859 4.350 -0.017 0.000 0.315 195 T C -0.603 174.115 174.700 0.031 0.000 1.291 195 T CA -0.955 61.160 62.100 0.025 0.000 1.028 195 T CB 1.173 70.060 68.868 0.032 0.000 1.235 195 T HN 0.200 nan 8.240 nan 0.000 0.491 196 L N 0.418 121.657 121.223 0.026 0.000 2.304 196 L HA 0.949 5.279 4.340 -0.017 0.000 0.268 196 L C 0.526 177.417 176.870 0.034 0.000 1.010 196 L CA -1.042 53.818 54.840 0.034 0.000 0.813 196 L CB 1.964 44.038 42.059 0.024 0.000 1.315 196 L HN 1.106 nan 8.230 nan 0.000 0.445 197 G N 0.282 109.108 108.800 0.042 0.000 2.732 197 G HA2 0.564 4.514 3.960 -0.017 0.000 0.296 197 G HA3 0.564 4.514 3.960 -0.017 0.000 0.296 197 G C -1.976 172.951 174.900 0.046 0.000 1.448 197 G CA -0.382 44.738 45.100 0.034 0.000 0.911 197 G HN 0.666 nan 8.290 nan 0.000 0.528 198 E N -0.266 119.959 120.200 0.041 0.000 2.383 198 E HA 0.840 5.180 4.350 -0.017 0.000 0.275 198 E C -0.196 176.443 176.600 0.064 0.000 0.918 198 E CA -1.079 55.358 56.400 0.062 0.000 0.764 198 E CB 2.624 32.351 29.700 0.044 0.000 1.252 198 E HN 1.393 nan 8.360 nan 0.000 0.449 199 G N 0.695 109.558 108.800 0.104 0.000 2.441 199 G HA2 0.166 4.116 3.960 -0.017 0.000 0.294 199 G HA3 0.166 4.116 3.960 -0.017 0.000 0.294 199 G C -0.386 174.620 174.900 0.177 0.000 1.393 199 G CA -0.383 44.778 45.100 0.100 0.000 0.796 199 G HN 0.582 nan 8.290 nan 0.000 0.494 200 K N -1.097 119.389 120.400 0.143 0.000 2.519 200 K HA 0.181 4.491 4.320 -0.017 0.000 0.196 200 K C 0.877 177.692 176.600 0.358 0.000 1.041 200 K CA 1.325 57.722 56.287 0.184 0.000 0.954 200 K CB -0.143 32.417 32.500 0.101 0.000 0.774 200 K HN 0.783 nan 8.250 nan 0.000 0.480 201 S N -1.171 114.693 115.700 0.273 0.000 2.638 201 S HA 0.329 4.789 4.470 -0.017 0.000 0.274 201 S C 0.122 174.479 174.600 -0.405 0.000 1.157 201 S CA -1.187 56.963 58.200 -0.082 0.000 0.826 201 S CB 1.887 65.028 63.200 -0.099 0.000 1.139 201 S HN 0.031 nan 8.310 nan 0.000 0.474 202 K N 1.196 121.065 120.400 -0.886 0.000 1.991 202 K HA -0.173 4.136 4.320 -0.017 0.000 0.212 202 K C 2.164 178.594 176.600 -0.284 0.000 1.049 202 K CA 2.010 57.955 56.287 -0.570 0.000 0.932 202 K CB -0.430 31.764 32.500 -0.510 0.000 0.717 202 K HN 0.794 nan 8.250 nan 0.000 0.441 203 K N 1.278 121.527 120.400 -0.251 0.000 2.032 203 K HA -0.231 4.079 4.320 -0.017 0.000 0.209 203 K C 2.095 178.621 176.600 -0.123 0.000 1.048 203 K CA 1.970 58.146 56.287 -0.185 0.000 0.927 203 K CB -0.240 32.172 32.500 -0.147 0.000 0.712 203 K HN 0.152 nan 8.250 nan 0.000 0.441 204 E N 0.662 120.813 120.200 -0.083 0.000 2.085 204 E HA -0.213 4.127 4.350 -0.017 0.000 0.194 204 E C 1.989 178.581 176.600 -0.014 0.000 0.994 204 E CA 1.239 57.624 56.400 -0.025 0.000 0.801 204 E CB -0.180 29.525 29.700 0.009 0.000 0.743 204 E HN 0.512 nan 8.360 nan 0.000 0.453 205 A N 0.914 123.724 122.820 -0.016 0.000 1.930 205 A HA -0.183 4.127 4.320 -0.017 0.000 0.217 205 A C 1.872 179.446 177.584 -0.017 0.000 1.175 205 A CA 1.466 53.512 52.037 0.014 0.000 0.627 205 A CB -0.416 18.625 19.000 0.068 0.000 0.815 205 A HN 0.314 nan 8.150 nan 0.000 0.443 206 E N -0.472 119.673 120.200 -0.093 0.000 2.150 206 E HA -0.185 4.155 4.350 -0.017 0.000 0.193 206 E C 2.213 178.737 176.600 -0.127 0.000 0.985 206 E CA 1.001 57.294 56.400 -0.179 0.000 0.814 206 E CB -0.104 29.320 29.700 -0.462 0.000 0.752 206 E HN 0.542 nan 8.360 nan 0.000 0.466 207 Q N 0.525 120.279 119.800 -0.077 0.000 2.016 207 Q HA -0.126 4.204 4.340 -0.017 0.000 0.200 207 Q C 2.247 178.263 176.000 0.028 0.000 0.978 207 Q CA 1.174 56.989 55.803 0.021 0.000 0.833 207 Q CB -0.206 28.568 28.738 0.059 0.000 0.895 207 Q HN 0.037 nan 8.270 nan 0.000 0.427 208 R N 0.749 121.249 120.500 -0.000 0.000 2.083 208 R HA -0.086 4.244 4.340 -0.017 0.000 0.237 208 R C 2.129 178.400 176.300 -0.049 0.000 1.137 208 R CA 1.599 57.672 56.100 -0.045 0.000 0.951 208 R CB -1.088 29.203 30.300 -0.014 0.000 0.851 208 R HN 0.334 nan 8.270 nan 0.000 0.434 209 A N 0.014 122.841 122.820 0.011 0.000 1.940 209 A HA -0.096 4.214 4.320 -0.017 0.000 0.219 209 A C 2.262 179.886 177.584 0.067 0.000 1.176 209 A CA 1.864 53.931 52.037 0.051 0.000 0.631 209 A CB -0.801 18.268 19.000 0.114 0.000 0.814 209 A HN 0.381 nan 8.150 nan 0.000 0.446 210 A N -0.163 122.716 122.820 0.098 0.000 1.929 210 A HA -0.103 4.207 4.320 -0.017 0.000 0.216 210 A C 2.005 179.588 177.584 -0.002 0.000 1.176 210 A CA 1.636 53.753 52.037 0.134 0.000 0.628 210 A CB -0.471 18.660 19.000 0.219 0.000 0.816 210 A HN 0.726 nan 8.150 nan 0.000 0.444 211 E N 0.087 120.151 120.200 -0.227 0.000 2.077 211 E HA -0.224 4.116 4.350 -0.017 0.000 0.193 211 E C 1.626 178.076 176.600 -0.250 0.000 0.989 211 E CA 1.357 57.417 56.400 -0.567 0.000 0.800 211 E CB -0.198 28.781 29.700 -1.201 0.000 0.746 211 E HN 0.576 nan 8.360 nan 0.000 0.452 212 E N 0.395 120.500 120.200 -0.158 0.000 2.153 212 E HA -0.169 4.171 4.350 -0.017 0.000 0.194 212 E C 2.139 178.727 176.600 -0.021 0.000 0.988 212 E CA 0.613 56.969 56.400 -0.074 0.000 0.811 212 E CB -0.148 29.525 29.700 -0.044 0.000 0.746 212 E HN 0.303 nan 8.360 nan 0.000 0.466 213 L N 0.984 122.207 121.223 -0.002 0.000 2.109 213 L HA -0.028 4.301 4.340 -0.017 0.000 0.207 213 L C 2.110 178.989 176.870 0.014 0.000 1.086 213 L CA 1.029 55.883 54.840 0.024 0.000 0.760 213 L CB -0.325 41.752 42.059 0.031 0.000 0.910 213 L HN 0.022 nan 8.230 nan 0.000 0.437 214 I N -0.520 120.058 120.570 0.014 0.000 2.127 214 I HA -0.359 3.801 4.170 -0.017 0.000 0.241 214 I C 2.351 178.478 176.117 0.017 0.000 1.075 214 I CA 1.527 62.844 61.300 0.028 0.000 1.334 214 I CB -0.313 37.728 38.000 0.069 0.000 1.040 214 I HN 0.240 nan 8.210 nan 0.000 0.405 215 K N 0.193 120.595 120.400 0.004 0.000 2.148 215 K HA -0.184 4.125 4.320 -0.017 0.000 0.204 215 K C 1.974 178.589 176.600 0.025 0.000 1.050 215 K CA 1.034 57.328 56.287 0.010 0.000 0.942 215 K CB -0.238 32.258 32.500 -0.006 0.000 0.724 215 K HN 0.136 nan 8.250 nan 0.000 0.446 216 L N 1.070 122.314 121.223 0.034 0.000 2.265 216 L HA -0.097 4.233 4.340 -0.017 0.000 0.215 216 L C 1.506 178.428 176.870 0.087 0.000 1.117 216 L CA 1.486 56.373 54.840 0.078 0.000 0.782 216 L CB -0.045 42.080 42.059 0.109 0.000 0.914 216 L HN 0.143 nan 8.230 nan 0.000 0.441 217 L N -1.509 119.720 121.223 0.010 0.000 2.357 217 L HA 0.071 4.401 4.340 -0.017 0.000 0.211 217 L C 2.209 179.074 176.870 -0.009 0.000 1.075 217 L CA 0.204 55.008 54.840 -0.061 0.000 0.830 217 L CB -0.425 41.561 42.059 -0.121 0.000 0.996 217 L HN 0.190 nan 8.230 nan 0.000 0.467 218 E N 1.120 121.327 120.200 0.012 0.000 2.401 218 E HA -0.259 4.081 4.350 -0.017 0.000 0.199 218 E C 1.494 178.111 176.600 0.028 0.000 1.023 218 E CA 1.073 57.485 56.400 0.019 0.000 0.859 218 E CB 0.326 30.040 29.700 0.024 0.000 0.780 218 E HN 0.524 nan 8.360 nan 0.000 0.523 219 E N -0.746 119.479 120.200 0.041 0.000 2.489 219 E HA 0.055 4.395 4.350 -0.017 0.000 0.204 219 E C 0.082 176.730 176.600 0.080 0.000 1.006 219 E CA -0.172 56.260 56.400 0.054 0.000 0.936 219 E CB 0.557 30.290 29.700 0.055 0.000 1.002 219 E HN -0.039 nan 8.360 nan 0.000 0.488 220 S N 0.000 115.758 115.700 0.096 0.000 2.498 220 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 220 S CA 0.000 58.294 58.200 0.157 0.000 1.107 220 S CB 0.000 63.417 63.200 0.361 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517