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 3g2e_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLKYQLRFGG EGGQGVITAG EILAEAAIKE GRQAFKASTY TSQVRGGPTK DATA SEQUENCE VDIIIDDKEI LFPYAVEGEV DFMLSTADKG YKGFRGGVKE GGIIVVEPNL DATA SEQUENCE VHPESEDYKK WQIFEIPIIT IAKDEVGNVA TQSVVALAIA AYMSKCIDLD DATA SEQUENCE VLKETMLHMV PAKTRDANAK AFDLGVKYAT QAKPH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.008 0.000 1.055 0 S CA 0.000 58.232 58.200 0.054 0.000 1.107 0 S CB 0.000 63.218 63.200 0.030 0.000 0.593 1 L N 1.244 122.418 121.223 -0.082 0.000 2.309 1 L HA 0.996 5.335 4.340 -0.001 0.000 0.261 1 L C 0.115 176.737 176.870 -0.413 0.000 1.021 1 L CA -1.249 53.412 54.840 -0.297 0.000 0.823 1 L CB 1.026 42.806 42.059 -0.465 0.000 1.366 1 L HN 0.653 nan 8.230 nan 0.000 0.423 2 K N 0.977 121.183 120.400 -0.324 0.000 2.258 2 K HA 0.547 4.867 4.320 -0.001 0.000 0.284 2 K C -1.693 174.726 176.600 -0.300 0.000 1.051 2 K CA -0.174 56.002 56.287 -0.185 0.000 0.923 2 K CB 0.366 32.837 32.500 -0.048 0.000 1.046 2 K HN 0.680 nan 8.250 nan 0.000 0.474 3 Y N 2.303 122.638 120.300 0.058 0.000 2.377 3 Y HA 0.235 4.785 4.550 -0.001 0.000 0.339 3 Y C -0.173 175.777 175.900 0.085 0.000 1.011 3 Y CA -0.622 57.515 58.100 0.062 0.000 1.093 3 Y CB 1.983 40.469 38.460 0.043 0.000 1.201 3 Y HN 0.420 nan 8.280 nan 0.000 0.455 4 Q N 4.153 124.091 119.800 0.231 0.000 2.309 4 Q HA 0.593 4.932 4.340 -0.001 0.000 0.270 4 Q C -1.713 174.403 176.000 0.193 0.000 1.023 4 Q CA -0.806 55.111 55.803 0.190 0.000 0.758 4 Q CB 2.227 31.055 28.738 0.149 0.000 1.247 4 Q HN 0.527 nan 8.270 nan 0.000 0.455 5 L N 1.860 123.201 121.223 0.198 0.000 2.362 5 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 5 L C -0.481 176.455 176.870 0.110 0.000 1.002 5 L CA -0.533 54.415 54.840 0.180 0.000 0.818 5 L CB 2.005 44.198 42.059 0.222 0.000 1.298 5 L HN 0.456 nan 8.230 nan 0.000 0.420 6 R N 1.874 122.333 120.500 -0.069 0.000 2.480 6 R HA 0.691 5.030 4.340 -0.001 0.000 0.306 6 R C -1.792 174.361 176.300 -0.245 0.000 0.958 6 R CA -0.357 55.699 56.100 -0.073 0.000 0.861 6 R CB 0.934 31.172 30.300 -0.105 0.000 1.171 6 R HN 0.445 nan 8.270 nan 0.000 0.445 7 F N 2.090 122.052 119.950 0.021 0.000 2.482 7 F HA 0.594 5.121 4.527 -0.001 0.000 0.331 7 F C 0.678 176.481 175.800 0.005 0.000 1.115 7 F CA -0.730 57.292 58.000 0.037 0.000 0.955 7 F CB 2.639 41.673 39.000 0.057 0.000 1.136 7 F HN 0.649 nan 8.300 nan 0.000 0.452 8 G N 0.878 109.784 108.800 0.178 0.000 2.617 8 G HA2 0.643 4.603 3.960 -0.001 0.000 0.306 8 G HA3 0.643 4.603 3.960 -0.001 0.000 0.306 8 G C -0.880 174.110 174.900 0.150 0.000 1.360 8 G CA -0.698 44.498 45.100 0.159 0.000 0.983 8 G HN 0.970 nan 8.290 nan 0.000 0.496 9 G N 0.308 109.191 108.800 0.137 0.000 3.058 9 G HA2 0.810 4.770 3.960 -0.001 0.000 0.282 9 G HA3 0.810 4.770 3.960 -0.001 0.000 0.282 9 G C -0.937 174.022 174.900 0.097 0.000 1.248 9 G CA -0.611 44.551 45.100 0.104 0.000 0.822 9 G HN 0.844 nan 8.290 nan 0.000 0.579 10 E N -1.436 118.807 120.200 0.073 0.000 2.416 10 E HA 0.573 4.923 4.350 -0.001 0.000 0.273 10 E C 0.791 177.422 176.600 0.052 0.000 0.935 10 E CA -0.487 55.953 56.400 0.066 0.000 0.784 10 E CB 1.478 31.211 29.700 0.056 0.000 1.301 10 E HN 1.451 nan 8.360 nan 0.000 0.454 11 G N 1.487 110.316 108.800 0.048 0.000 2.684 11 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.358 11 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.358 11 G C 0.823 175.742 174.900 0.032 0.000 1.164 11 G CA 0.761 45.883 45.100 0.037 0.000 0.935 11 G HN 1.033 nan 8.290 nan 0.000 0.574 12 G N -0.111 108.705 108.800 0.026 0.000 3.434 12 G HA2 0.447 4.407 3.960 -0.001 0.000 0.258 12 G HA3 0.447 4.407 3.960 -0.001 0.000 0.258 12 G C 0.526 175.438 174.900 0.020 0.000 1.128 12 G CA 0.593 45.705 45.100 0.020 0.000 0.792 12 G HN 0.636 nan 8.290 nan 0.000 0.539 13 Q N 0.604 120.420 119.800 0.027 0.000 2.286 13 Q HA 0.357 4.697 4.340 -0.001 0.000 0.265 13 Q C 1.528 177.546 176.000 0.030 0.000 1.080 13 Q CA 0.011 55.831 55.803 0.030 0.000 0.906 13 Q CB 1.229 29.991 28.738 0.039 0.000 1.227 13 Q HN 0.204 nan 8.270 nan 0.000 0.409 14 G N 2.311 111.123 108.800 0.020 0.000 3.028 14 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.205 14 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.205 14 G C 1.119 176.026 174.900 0.012 0.000 1.182 14 G CA -0.069 45.036 45.100 0.009 0.000 0.860 14 G HN 0.564 nan 8.290 nan 0.000 0.507 15 V N 0.629 120.570 119.914 0.044 0.000 2.324 15 V HA -0.227 3.893 4.120 -0.001 0.000 0.250 15 V C 2.718 178.831 176.094 0.033 0.000 1.060 15 V CA 1.702 64.057 62.300 0.092 0.000 1.042 15 V CB -0.254 31.657 31.823 0.146 0.000 0.650 15 V HN 0.553 nan 8.190 nan 0.000 0.450 16 I N -0.531 120.044 120.570 0.009 0.000 2.286 16 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 16 I C 2.392 178.414 176.117 -0.158 0.000 1.115 16 I CA 2.071 63.339 61.300 -0.053 0.000 1.392 16 I CB -0.559 37.435 38.000 -0.009 0.000 1.065 16 I HN 0.366 nan 8.210 nan 0.000 0.418 17 T N 0.869 115.357 114.554 -0.110 0.000 2.833 17 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 17 T C 2.026 176.615 174.700 -0.183 0.000 1.054 17 T CA 1.236 63.268 62.100 -0.113 0.000 1.135 17 T CB -0.298 68.534 68.868 -0.059 0.000 0.869 17 T HN 0.496 nan 8.240 nan 0.000 0.466 18 A N 1.621 124.297 122.820 -0.241 0.000 1.892 18 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 18 A C 2.660 179.901 177.584 -0.572 0.000 1.188 18 A CA 2.051 53.895 52.037 -0.321 0.000 0.631 18 A CB -1.510 17.341 19.000 -0.248 0.000 0.822 18 A HN 0.516 nan 8.150 nan 0.000 0.447 19 G N -0.586 107.617 108.800 -0.995 0.000 2.476 19 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 19 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 19 G C 1.433 176.138 174.900 -0.324 0.000 1.164 19 G CA 1.152 45.739 45.100 -0.855 0.000 0.768 19 G HN 0.684 nan 8.290 nan 0.000 0.560 20 E N 0.050 120.110 120.200 -0.234 0.000 2.051 20 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 20 E C 2.549 179.089 176.600 -0.099 0.000 0.991 20 E CA 0.774 57.098 56.400 -0.126 0.000 0.799 20 E CB -0.182 29.460 29.700 -0.096 0.000 0.748 20 E HN 0.505 nan 8.360 nan 0.000 0.449 21 I N 0.796 121.305 120.570 -0.101 0.000 2.208 21 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 21 I C 2.480 178.568 176.117 -0.049 0.000 1.097 21 I CA 0.625 61.889 61.300 -0.059 0.000 1.363 21 I CB -0.199 37.779 38.000 -0.037 0.000 1.051 21 I HN 0.129 nan 8.210 nan 0.000 0.413 22 L N 1.116 122.300 121.223 -0.065 0.000 2.017 22 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 22 L C 2.561 179.411 176.870 -0.032 0.000 1.073 22 L CA 2.207 57.029 54.840 -0.030 0.000 0.745 22 L CB -0.762 41.290 42.059 -0.011 0.000 0.894 22 L HN 0.199 nan 8.230 nan 0.000 0.432 23 A N -0.929 121.864 122.820 -0.045 0.000 1.898 23 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 23 A C 2.320 179.870 177.584 -0.057 0.000 1.181 23 A CA 1.707 53.718 52.037 -0.043 0.000 0.620 23 A CB -0.756 18.218 19.000 -0.044 0.000 0.819 23 A HN 0.607 nan 8.150 nan 0.000 0.442 24 E N -0.108 120.059 120.200 -0.055 0.000 2.077 24 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 24 E C 2.090 178.660 176.600 -0.049 0.000 0.989 24 E CA 1.119 57.487 56.400 -0.053 0.000 0.800 24 E CB -0.276 29.396 29.700 -0.046 0.000 0.746 24 E HN 0.535 nan 8.360 nan 0.000 0.452 25 A N 1.054 123.849 122.820 -0.041 0.000 1.902 25 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 25 A C 2.389 179.947 177.584 -0.043 0.000 1.181 25 A CA 1.871 53.885 52.037 -0.038 0.000 0.623 25 A CB -0.802 18.183 19.000 -0.026 0.000 0.818 25 A HN 0.427 nan 8.150 nan 0.000 0.443 26 A N -0.318 122.475 122.820 -0.044 0.000 1.930 26 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 26 A C 2.111 179.663 177.584 -0.053 0.000 1.175 26 A CA 1.407 53.417 52.037 -0.045 0.000 0.627 26 A CB -0.531 18.446 19.000 -0.038 0.000 0.815 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 I N -0.835 119.695 120.570 -0.067 0.000 2.252 27 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 27 I C 2.465 178.544 176.117 -0.063 0.000 1.102 27 I CA 1.633 62.886 61.300 -0.078 0.000 1.385 27 I CB -0.120 37.823 38.000 -0.094 0.000 1.064 27 I HN 0.192 nan 8.210 nan 0.000 0.414 28 K N 1.380 121.746 120.400 -0.057 0.000 2.152 28 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 28 K C 1.793 178.362 176.600 -0.051 0.000 1.048 28 K CA 1.545 57.799 56.287 -0.055 0.000 0.933 28 K CB -0.155 32.311 32.500 -0.056 0.000 0.721 28 K HN 0.313 nan 8.250 nan 0.000 0.447 29 E N -1.564 118.608 120.200 -0.047 0.000 2.418 29 E HA -0.016 4.334 4.350 -0.001 0.000 0.197 29 E C 0.698 177.277 176.600 -0.034 0.000 1.026 29 E CA 0.630 57.006 56.400 -0.039 0.000 0.862 29 E CB 0.063 29.743 29.700 -0.034 0.000 0.799 29 E HN 0.567 nan 8.360 nan 0.000 0.518 30 G N 1.471 110.248 108.800 -0.039 0.000 2.159 30 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.227 30 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.227 30 G C 0.258 175.137 174.900 -0.035 0.000 0.986 30 G CA -0.050 45.029 45.100 -0.035 0.000 0.651 30 G HN 0.110 nan 8.290 nan 0.000 0.523 31 R N -0.323 120.155 120.500 -0.037 0.000 2.541 31 R HA 0.558 4.898 4.340 -0.001 0.000 0.263 31 R C 0.031 176.289 176.300 -0.069 0.000 1.112 31 R CA -0.629 55.452 56.100 -0.033 0.000 1.170 31 R CB 0.320 30.614 30.300 -0.009 0.000 1.167 31 R HN 0.159 nan 8.270 nan 0.000 0.582 32 Q N 0.022 119.777 119.800 -0.075 0.000 2.235 32 Q HA 0.542 4.881 4.340 -0.001 0.000 0.250 32 Q C -1.026 174.855 176.000 -0.197 0.000 0.909 32 Q CA -0.304 55.402 55.803 -0.163 0.000 0.910 32 Q CB 2.119 30.784 28.738 -0.121 0.000 1.223 32 Q HN 0.644 nan 8.270 nan 0.000 0.432 33 A N 2.514 125.110 122.820 -0.373 0.000 2.488 33 A HA 0.769 5.088 4.320 -0.001 0.000 0.298 33 A C -1.586 175.675 177.584 -0.537 0.000 1.044 33 A CA -0.549 51.311 52.037 -0.295 0.000 0.693 33 A CB 1.038 19.949 19.000 -0.148 0.000 1.272 33 A HN 0.498 nan 8.150 nan 0.000 0.402 34 F N 0.958 120.887 119.950 -0.035 0.000 2.561 34 F HA 0.625 5.152 4.527 -0.000 0.000 0.321 34 F C 0.394 176.152 175.800 -0.071 0.000 1.065 34 F CA -0.569 57.384 58.000 -0.078 0.000 0.934 34 F CB 2.370 41.289 39.000 -0.136 0.000 1.215 34 F HN 0.517 nan 8.300 nan 0.000 0.471 35 K N 1.962 122.440 120.400 0.131 0.000 2.274 35 K HA 0.817 5.137 4.320 -0.001 0.000 0.262 35 K C -1.483 175.113 176.600 -0.007 0.000 0.961 35 K CA -0.487 55.828 56.287 0.048 0.000 0.833 35 K CB 1.458 33.968 32.500 0.017 0.000 1.102 35 K HN 0.770 nan 8.250 nan 0.000 0.436 36 A N 2.969 125.777 122.820 -0.021 0.000 2.318 36 A HA 0.613 4.933 4.320 -0.001 0.000 0.324 36 A C -0.852 176.744 177.584 0.020 0.000 1.170 36 A CA -0.539 51.465 52.037 -0.055 0.000 0.810 36 A CB 1.187 20.153 19.000 -0.057 0.000 1.198 36 A HN 0.694 nan 8.150 nan 0.000 0.484 37 S N -0.001 115.727 115.700 0.046 0.000 2.671 37 S HA 0.905 5.374 4.470 -0.001 0.000 0.299 37 S C -0.222 174.425 174.600 0.078 0.000 1.116 37 S CA -0.322 57.910 58.200 0.054 0.000 0.912 37 S CB 1.977 65.218 63.200 0.068 0.000 1.130 37 S HN 1.152 nan 8.310 nan 0.000 0.501 38 T N -0.239 114.358 114.554 0.072 0.000 2.900 38 T HA 0.791 5.140 4.350 -0.001 0.000 0.303 38 T C -1.395 173.396 174.700 0.152 0.000 1.142 38 T CA -0.802 61.323 62.100 0.042 0.000 1.007 38 T CB 1.294 70.140 68.868 -0.037 0.000 1.156 38 T HN 0.798 nan 8.240 nan 0.000 0.490 39 Y N -1.800 118.523 120.300 0.038 0.000 2.670 39 Y HA 0.876 5.426 4.550 -0.000 0.000 0.334 39 Y C -0.709 175.217 175.900 0.044 0.000 1.185 39 Y CA -1.071 57.053 58.100 0.040 0.000 1.053 39 Y CB 1.453 39.931 38.460 0.030 0.000 1.298 39 Y HN 0.939 nan 8.280 nan 0.000 0.459 40 T N -0.046 114.643 114.554 0.224 0.000 2.841 40 T HA 0.417 4.767 4.350 -0.001 0.000 0.296 40 T C -0.598 174.205 174.700 0.172 0.000 1.166 40 T CA -0.319 61.845 62.100 0.107 0.000 1.007 40 T CB 1.047 69.956 68.868 0.068 0.000 1.253 40 T HN 1.096 nan 8.240 nan 0.000 0.511 41 S N 2.174 117.936 115.700 0.104 0.000 3.324 41 S HA 0.317 4.787 4.470 -0.001 0.000 0.229 41 S C 0.142 174.784 174.600 0.071 0.000 1.417 41 S CA -0.632 57.627 58.200 0.098 0.000 1.211 41 S CB -0.960 62.279 63.200 0.065 0.000 1.157 41 S HN 0.713 nan 8.310 nan 0.000 0.491 42 Q N -0.956 118.890 119.800 0.076 0.000 2.495 42 Q HA 0.570 4.909 4.340 -0.001 0.000 0.287 42 Q C 0.553 176.583 176.000 0.051 0.000 1.078 42 Q CA -1.046 54.789 55.803 0.053 0.000 0.793 42 Q CB 1.676 30.441 28.738 0.044 0.000 1.459 42 Q HN 0.203 nan 8.270 nan 0.000 0.422 43 V N -1.258 118.677 119.914 0.035 0.000 2.591 43 V HA -0.008 4.112 4.120 -0.001 0.000 0.249 43 V C 0.998 177.109 176.094 0.028 0.000 1.053 43 V CA 1.062 63.378 62.300 0.027 0.000 1.068 43 V CB -0.888 30.946 31.823 0.018 0.000 0.689 43 V HN 0.811 nan 8.190 nan 0.000 0.462 44 R N 1.861 122.379 120.500 0.031 0.000 2.438 44 R HA 0.483 4.823 4.340 -0.001 0.000 0.287 44 R C 0.402 176.726 176.300 0.040 0.000 1.077 44 R CA 0.111 56.230 56.100 0.030 0.000 1.034 44 R CB 0.663 30.979 30.300 0.027 0.000 0.993 44 R HN 0.322 nan 8.270 nan 0.000 0.459 45 G N 1.366 110.189 108.800 0.038 0.000 2.380 45 G HA2 0.369 4.329 3.960 -0.001 0.000 0.242 45 G HA3 0.369 4.329 3.960 -0.001 0.000 0.242 45 G C -0.086 174.844 174.900 0.050 0.000 1.298 45 G CA -0.051 45.078 45.100 0.048 0.000 0.878 45 G HN 0.811 nan 8.290 nan 0.000 0.542 46 G N 2.001 110.838 108.800 0.062 0.000 3.302 46 G HA2 0.721 4.681 3.960 -0.001 0.000 0.170 46 G HA3 0.721 4.681 3.960 -0.001 0.000 0.170 46 G C -2.693 172.253 174.900 0.077 0.000 1.119 46 G CA -0.864 44.272 45.100 0.060 0.000 0.826 46 G HN 0.594 nan 8.290 nan 0.000 0.646 47 P HA 0.263 nan 4.420 nan 0.000 0.269 47 P C -0.185 177.216 177.300 0.169 0.000 1.209 47 P CA 0.137 63.313 63.100 0.126 0.000 0.776 47 P CB 0.848 32.624 31.700 0.125 0.000 0.876 48 T N -0.789 113.865 114.554 0.166 0.000 2.912 48 T HA 0.696 5.046 4.350 -0.001 0.000 0.288 48 T C -0.814 173.958 174.700 0.121 0.000 1.030 48 T CA -0.946 61.233 62.100 0.131 0.000 1.020 48 T CB 1.854 70.776 68.868 0.089 0.000 1.056 48 T HN 0.454 nan 8.240 nan 0.000 0.480 49 K N 1.582 121.986 120.400 0.007 0.000 2.535 49 K HA 0.609 4.928 4.320 -0.001 0.000 0.251 49 K C -2.190 174.362 176.600 -0.080 0.000 0.942 49 K CA -0.813 55.392 56.287 -0.135 0.000 0.798 49 K CB 2.380 34.478 32.500 -0.671 0.000 1.267 49 K HN 0.556 nan 8.250 nan 0.000 0.434 50 V N 3.353 123.275 119.914 0.013 0.000 2.588 50 V HA 0.345 4.465 4.120 -0.001 0.000 0.304 50 V C -1.117 175.050 176.094 0.122 0.000 1.042 50 V CA -0.831 61.499 62.300 0.049 0.000 0.877 50 V CB 1.978 33.827 31.823 0.044 0.000 0.996 50 V HN 0.805 nan 8.190 nan 0.000 0.425 51 D N 4.591 125.039 120.400 0.079 0.000 2.168 51 D HA 0.523 5.162 4.640 -0.001 0.000 0.246 51 D C -0.620 175.766 176.300 0.144 0.000 1.050 51 D CA -0.225 53.847 54.000 0.121 0.000 0.857 51 D CB 2.201 43.042 40.800 0.068 0.000 1.169 51 D HN 0.147 nan 8.370 nan 0.000 0.453 52 I N 2.675 123.371 120.570 0.209 0.000 2.433 52 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 52 I C -0.161 176.061 176.117 0.175 0.000 1.001 52 I CA -0.679 60.731 61.300 0.182 0.000 1.119 52 I CB 1.404 39.542 38.000 0.229 0.000 1.289 52 I HN 0.188 nan 8.210 nan 0.000 0.438 53 I N 7.199 127.860 120.570 0.153 0.000 2.418 53 I HA 0.470 4.640 4.170 -0.001 0.000 0.287 53 I C -0.298 175.904 176.117 0.142 0.000 1.008 53 I CA -0.076 61.324 61.300 0.167 0.000 1.104 53 I CB 1.837 39.944 38.000 0.178 0.000 1.264 53 I HN 0.290 nan 8.210 nan 0.000 0.438 54 I N 5.168 125.838 120.570 0.166 0.000 2.498 54 I HA 0.527 4.697 4.170 -0.001 0.000 0.290 54 I C -0.943 175.278 176.117 0.174 0.000 1.032 54 I CA -0.409 60.975 61.300 0.141 0.000 1.073 54 I CB 1.929 40.017 38.000 0.147 0.000 1.251 54 I HN 0.469 nan 8.210 nan 0.000 0.426 55 D N 2.863 123.326 120.400 0.105 0.000 2.596 55 D HA 0.203 4.843 4.640 -0.001 0.000 0.262 55 D C -0.909 175.428 176.300 0.061 0.000 1.210 55 D CA -0.275 53.781 54.000 0.093 0.000 0.873 55 D CB 2.666 43.509 40.800 0.072 0.000 1.408 55 D HN 0.481 nan 8.370 nan 0.000 0.441 56 D N 0.179 120.612 120.400 0.055 0.000 2.427 56 D HA 0.159 4.799 4.640 -0.001 0.000 0.224 56 D C -0.470 175.844 176.300 0.025 0.000 1.157 56 D CA 0.154 54.176 54.000 0.037 0.000 0.828 56 D CB -0.070 40.757 40.800 0.044 0.000 0.974 56 D HN 0.342 nan 8.370 nan 0.000 0.498 57 K N -1.569 118.848 120.400 0.028 0.000 2.617 57 K HA 0.291 4.610 4.320 -0.001 0.000 0.293 57 K C -0.630 175.997 176.600 0.044 0.000 1.034 57 K CA -0.954 55.351 56.287 0.030 0.000 0.884 57 K CB 0.876 33.393 32.500 0.030 0.000 1.541 57 K HN -0.186 nan 8.250 nan 0.000 0.409 58 E N 1.234 121.465 120.200 0.052 0.000 2.558 58 E HA -0.003 4.347 4.350 -0.001 0.000 0.255 58 E C -0.684 175.987 176.600 0.117 0.000 0.968 58 E CA 0.034 56.484 56.400 0.083 0.000 0.939 58 E CB 0.331 30.077 29.700 0.077 0.000 0.921 58 E HN 0.301 nan 8.360 nan 0.000 0.477 59 I N 6.363 127.046 120.570 0.188 0.000 2.325 59 I HA -0.002 4.168 4.170 -0.001 0.000 0.291 59 I C 1.080 177.322 176.117 0.208 0.000 1.019 59 I CA -0.215 61.223 61.300 0.229 0.000 1.302 59 I CB 0.860 39.077 38.000 0.361 0.000 1.401 59 I HN 0.583 nan 8.210 nan 0.000 0.485 60 L N 6.265 127.588 121.223 0.167 0.000 2.509 60 L HA 0.179 4.519 4.340 -0.001 0.000 0.222 60 L C 0.140 177.131 176.870 0.202 0.000 1.123 60 L CA 0.586 55.514 54.840 0.147 0.000 0.856 60 L CB -0.020 42.109 42.059 0.116 0.000 0.985 60 L HN 0.475 nan 8.230 nan 0.000 0.456 61 F N 1.802 121.752 119.950 0.001 0.000 2.617 61 F HA 0.383 4.909 4.527 -0.001 0.000 0.325 61 F C -2.114 173.633 175.800 -0.088 0.000 1.179 61 F CA -1.742 56.248 58.000 -0.016 0.000 0.965 61 F CB 2.138 41.166 39.000 0.046 0.000 1.232 61 F HN -0.241 nan 8.300 nan 0.000 0.461 62 P HA 0.070 nan 4.420 nan 0.000 0.255 62 P C -1.212 175.532 177.300 -0.927 0.000 1.427 62 P CA 0.530 63.076 63.100 -0.924 0.000 0.863 62 P CB -0.297 30.588 31.700 -1.358 0.000 1.444 63 Y N 0.034 119.813 120.300 -0.869 0.000 2.598 63 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 63 Y C 0.882 176.683 175.900 -0.166 0.000 1.038 63 Y CA -1.450 56.319 58.100 -0.553 0.000 1.100 63 Y CB 1.017 39.045 38.460 -0.720 0.000 1.281 63 Y HN -0.134 nan 8.280 nan 0.000 0.488 64 A N 0.939 123.856 122.820 0.161 0.000 2.520 64 A HA 0.384 4.704 4.320 -0.001 0.000 0.235 64 A C -0.626 177.139 177.584 0.302 0.000 1.065 64 A CA -0.298 51.856 52.037 0.195 0.000 0.764 64 A CB -0.214 18.861 19.000 0.126 0.000 1.002 64 A HN 0.508 nan 8.150 nan 0.000 0.502 65 V N 4.143 124.215 119.914 0.262 0.000 2.348 65 V HA 0.143 4.262 4.120 -0.001 0.000 0.270 65 V C 0.086 176.261 176.094 0.135 0.000 1.037 65 V CA -0.588 61.845 62.300 0.222 0.000 0.872 65 V CB 0.876 32.789 31.823 0.150 0.000 1.002 65 V HN 0.892 nan 8.190 nan 0.000 0.464 66 E N 3.637 123.905 120.200 0.113 0.000 2.417 66 E HA 0.256 4.606 4.350 -0.001 0.000 0.261 66 E C 1.267 177.910 176.600 0.071 0.000 1.000 66 E CA 1.038 57.486 56.400 0.081 0.000 0.919 66 E CB 0.750 30.488 29.700 0.063 0.000 0.955 66 E HN 1.026 nan 8.360 nan 0.000 0.455 67 G N 3.657 112.508 108.800 0.085 0.000 2.194 67 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.236 67 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.236 67 G C 0.649 175.606 174.900 0.096 0.000 0.987 67 G CA 0.229 45.385 45.100 0.094 0.000 0.635 67 G HN 0.518 nan 8.290 nan 0.000 0.520 68 E N -0.362 119.893 120.200 0.091 0.000 2.562 68 E HA 0.315 4.665 4.350 -0.001 0.000 0.214 68 E C 0.473 177.133 176.600 0.099 0.000 0.979 68 E CA -0.172 56.281 56.400 0.089 0.000 1.002 68 E CB 1.337 31.084 29.700 0.078 0.000 1.048 68 E HN 0.295 nan 8.360 nan 0.000 0.488 69 V N 2.827 122.800 119.914 0.098 0.000 2.529 69 V HA -0.072 4.048 4.120 -0.001 0.000 0.292 69 V C 1.024 177.184 176.094 0.109 0.000 1.028 69 V CA 0.542 62.897 62.300 0.091 0.000 1.074 69 V CB 0.931 32.782 31.823 0.046 0.000 0.958 69 V HN 0.194 nan 8.190 nan 0.000 0.481 70 D N 3.182 123.667 120.400 0.142 0.000 2.162 70 D HA 0.029 4.669 4.640 -0.001 0.000 0.203 70 D C 0.133 176.569 176.300 0.227 0.000 0.967 70 D CA 1.428 55.537 54.000 0.182 0.000 0.840 70 D CB 0.432 41.358 40.800 0.211 0.000 0.972 70 D HN 0.455 nan 8.370 nan 0.000 0.482 71 F N 0.309 120.263 119.950 0.006 0.000 2.596 71 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 71 F C -1.650 174.063 175.800 -0.145 0.000 1.116 71 F CA -1.024 56.945 58.000 -0.050 0.000 0.957 71 F CB 1.836 40.799 39.000 -0.063 0.000 1.250 71 F HN -0.342 nan 8.300 nan 0.000 0.444 72 M N 7.852 126.804 119.600 -1.080 0.000 2.393 72 M HA 0.607 5.087 4.480 -0.001 0.000 0.299 72 M C -2.347 173.254 176.300 -1.165 0.000 1.103 72 M CA -0.849 53.935 55.300 -0.861 0.000 0.910 72 M CB 2.088 34.410 32.600 -0.463 0.000 1.659 72 M HN 0.773 nan 8.290 nan 0.000 0.445 73 L N 3.384 124.189 121.223 -0.698 0.000 2.333 73 L HA 0.733 5.072 4.340 -0.001 0.000 0.280 73 L C -1.365 175.439 176.870 -0.110 0.000 1.004 73 L CA -0.025 54.624 54.840 -0.317 0.000 0.820 73 L CB 1.939 43.989 42.059 -0.015 0.000 1.247 73 L HN 0.791 nan 8.230 nan 0.000 0.416 74 S N 1.344 117.015 115.700 -0.048 0.000 2.614 74 S HA 0.489 4.959 4.470 -0.001 0.000 0.288 74 S C 0.267 174.875 174.600 0.014 0.000 1.137 74 S CA 0.054 58.270 58.200 0.026 0.000 0.992 74 S CB 1.453 64.709 63.200 0.094 0.000 1.026 74 S HN 0.781 nan 8.310 nan 0.000 0.486 75 T N 1.040 115.617 114.554 0.040 0.000 3.084 75 T HA 0.615 4.964 4.350 -0.001 0.000 0.270 75 T C 0.178 174.885 174.700 0.012 0.000 1.008 75 T CA 0.150 62.258 62.100 0.014 0.000 0.900 75 T CB 0.311 69.197 68.868 0.029 0.000 1.084 75 T HN 0.829 nan 8.240 nan 0.000 0.538 76 A N 0.618 123.459 122.820 0.035 0.000 2.381 76 A HA 0.620 4.940 4.320 -0.001 0.000 0.299 76 A C 0.483 178.096 177.584 0.048 0.000 1.049 76 A CA -0.524 51.536 52.037 0.038 0.000 0.715 76 A CB 1.433 20.468 19.000 0.059 0.000 1.222 76 A HN 0.113 nan 8.150 nan 0.000 0.428 77 D N 1.767 122.184 120.400 0.028 0.000 2.116 77 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 77 D C 1.602 177.944 176.300 0.071 0.000 0.998 77 D CA 2.055 56.086 54.000 0.052 0.000 0.836 77 D CB 0.186 41.028 40.800 0.070 0.000 0.951 77 D HN 0.653 nan 8.370 nan 0.000 0.449 78 K N -0.630 119.785 120.400 0.025 0.000 2.026 78 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 78 K C 2.233 178.757 176.600 -0.128 0.000 1.048 78 K CA 1.244 57.508 56.287 -0.038 0.000 0.929 78 K CB -0.406 32.072 32.500 -0.036 0.000 0.713 78 K HN 0.205 nan 8.250 nan 0.000 0.439 79 G N 0.302 109.064 108.800 -0.062 0.000 2.422 79 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 79 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 79 G C 1.387 176.259 174.900 -0.047 0.000 1.146 79 G CA 0.876 45.939 45.100 -0.062 0.000 0.769 79 G HN 0.324 nan 8.290 nan 0.000 0.547 80 Y N 1.838 122.091 120.300 -0.079 0.000 2.070 80 Y HA -0.138 4.412 4.550 -0.000 0.000 0.280 80 Y C 2.740 178.536 175.900 -0.173 0.000 1.148 80 Y CA 2.278 60.308 58.100 -0.116 0.000 1.125 80 Y CB -0.066 38.316 38.460 -0.130 0.000 0.975 80 Y HN 0.043 nan 8.280 nan 0.000 0.492 81 K N -0.342 119.921 120.400 -0.229 0.000 2.148 81 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 81 K C 2.291 178.672 176.600 -0.364 0.000 1.050 81 K CA 1.136 57.252 56.287 -0.286 0.000 0.942 81 K CB -0.785 31.672 32.500 -0.072 0.000 0.724 81 K HN 0.536 nan 8.250 nan 0.000 0.446 82 G N 0.120 108.648 108.800 -0.452 0.000 2.430 82 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 82 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 82 G C 0.970 175.525 174.900 -0.575 0.000 1.146 82 G CA 0.271 45.001 45.100 -0.617 0.000 0.793 82 G HN 0.160 nan 8.290 nan 0.000 0.537 83 F N 0.145 119.959 119.950 -0.227 0.000 2.746 83 F HA 0.279 4.806 4.527 -0.001 0.000 0.313 83 F C 2.359 177.965 175.800 -0.324 0.000 1.095 83 F CA -0.497 57.376 58.000 -0.213 0.000 1.224 83 F CB 0.070 38.980 39.000 -0.149 0.000 1.060 83 F HN -0.004 nan 8.300 nan 0.000 0.584 84 R N 1.269 121.519 120.500 -0.415 0.000 2.189 84 R HA -0.027 4.313 4.340 -0.001 0.000 0.223 84 R C 1.922 177.873 176.300 -0.581 0.000 1.092 84 R CA 1.529 57.202 56.100 -0.712 0.000 0.989 84 R CB -1.462 28.040 30.300 -1.329 0.000 0.876 84 R HN 0.337 nan 8.270 nan 0.000 0.457 85 G N 0.364 109.003 108.800 -0.268 0.000 2.501 85 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 85 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.220 85 G C 1.375 176.326 174.900 0.085 0.000 1.114 85 G CA 0.692 45.803 45.100 0.019 0.000 0.757 85 G HN 0.540 nan 8.290 nan 0.000 0.559 86 G N -0.461 108.342 108.800 0.005 0.000 2.939 86 G HA2 0.260 4.220 3.960 -0.001 0.000 0.210 86 G HA3 0.260 4.220 3.960 -0.001 0.000 0.210 86 G C 0.445 175.380 174.900 0.058 0.000 1.160 86 G CA -0.048 45.081 45.100 0.048 0.000 0.770 86 G HN 0.262 nan 8.290 nan 0.000 0.543 87 V N 2.520 122.428 119.914 -0.010 0.000 2.585 87 V HA 0.110 4.230 4.120 -0.001 0.000 0.296 87 V C 0.882 177.183 176.094 0.345 0.000 1.035 87 V CA -0.811 61.506 62.300 0.028 0.000 1.084 87 V CB 0.662 32.283 31.823 -0.336 0.000 0.953 87 V HN 0.580 nan 8.190 nan 0.000 0.483 88 K N 4.598 125.152 120.400 0.257 0.000 2.518 88 K HA 0.072 4.392 4.320 -0.001 0.000 0.276 88 K C 0.054 176.845 176.600 0.319 0.000 0.974 88 K CA -0.199 56.234 56.287 0.243 0.000 0.986 88 K CB 0.700 33.294 32.500 0.156 0.000 0.901 88 K HN 0.648 nan 8.250 nan 0.000 0.497 89 E N 0.593 120.870 120.200 0.130 0.000 2.452 89 E HA -0.035 4.315 4.350 -0.001 0.000 0.261 89 E C 0.842 177.458 176.600 0.027 0.000 0.987 89 E CA 1.192 57.559 56.400 -0.056 0.000 0.926 89 E CB 0.385 30.016 29.700 -0.115 0.000 0.934 89 E HN 0.930 nan 8.360 nan 0.000 0.452 90 G N 2.778 111.580 108.800 0.005 0.000 2.184 90 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.264 90 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.264 90 G C 0.641 175.673 174.900 0.219 0.000 0.975 90 G CA 0.022 45.182 45.100 0.102 0.000 0.642 90 G HN 0.798 nan 8.290 nan 0.000 0.536 91 G N -0.507 108.487 108.800 0.324 0.000 2.636 91 G HA2 0.501 4.461 3.960 -0.001 0.000 0.246 91 G HA3 0.501 4.461 3.960 -0.001 0.000 0.246 91 G C 0.244 175.341 174.900 0.328 0.000 1.216 91 G CA -0.323 44.965 45.100 0.314 0.000 0.854 91 G HN 0.691 nan 8.290 nan 0.000 0.572 92 I N 0.419 121.150 120.570 0.268 0.000 2.365 92 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 92 I C -0.134 175.993 176.117 0.017 0.000 1.004 92 I CA -0.063 61.412 61.300 0.292 0.000 1.311 92 I CB 1.164 39.385 38.000 0.368 0.000 1.401 92 I HN 0.142 nan 8.210 nan 0.000 0.491 93 I N 6.615 127.223 120.570 0.063 0.000 2.466 93 I HA 0.365 4.535 4.170 -0.001 0.000 0.289 93 I C -0.656 175.461 176.117 0.001 0.000 1.026 93 I CA -0.835 60.365 61.300 -0.167 0.000 1.078 93 I CB 2.143 40.068 38.000 -0.126 0.000 1.249 93 I HN 0.154 nan 8.210 nan 0.000 0.429 94 V N 6.641 126.455 119.914 -0.167 0.000 2.398 94 V HA 0.482 4.601 4.120 -0.001 0.000 0.286 94 V C -0.021 176.045 176.094 -0.047 0.000 1.026 94 V CA -0.609 61.702 62.300 0.018 0.000 0.868 94 V CB 1.863 33.734 31.823 0.080 0.000 0.982 94 V HN 0.538 nan 8.190 nan 0.000 0.443 95 V N 2.061 121.958 119.914 -0.029 0.000 2.864 95 V HA 0.781 4.901 4.120 -0.001 0.000 0.314 95 V C -0.397 175.656 176.094 -0.068 0.000 1.073 95 V CA -0.965 61.270 62.300 -0.108 0.000 0.956 95 V CB 2.026 33.684 31.823 -0.274 0.000 1.023 95 V HN 0.829 nan 8.190 nan 0.000 0.435 96 E N 6.025 126.173 120.200 -0.087 0.000 1.996 96 E HA 0.403 4.753 4.350 -0.001 0.000 0.280 96 E C -1.776 174.752 176.600 -0.121 0.000 1.092 96 E CA -2.378 53.978 56.400 -0.074 0.000 0.862 96 E CB 1.394 31.061 29.700 -0.055 0.000 1.066 96 E HN 0.571 nan 8.360 nan 0.000 0.396 97 P HA -0.123 nan 4.420 nan 0.000 0.222 97 P C 0.163 177.406 177.300 -0.096 0.000 1.147 97 P CA 0.777 63.822 63.100 -0.092 0.000 0.790 97 P CB 0.370 32.069 31.700 -0.000 0.000 0.780 98 N N -0.596 118.070 118.700 -0.056 0.000 2.515 98 N HA 0.044 4.784 4.740 -0.001 0.000 0.185 98 N C 1.524 177.018 175.510 -0.027 0.000 1.109 98 N CA 0.747 53.795 53.050 -0.003 0.000 0.903 98 N CB 0.103 38.595 38.487 0.008 0.000 0.969 98 N HN 0.322 nan 8.380 nan 0.000 0.450 99 L N -0.895 120.228 121.223 -0.168 0.000 3.017 99 L HA 0.253 4.593 4.340 -0.001 0.000 0.265 99 L C -0.202 176.468 176.870 -0.334 0.000 1.128 99 L CA 0.142 54.896 54.840 -0.143 0.000 0.984 99 L CB 1.083 43.105 42.059 -0.061 0.000 1.464 99 L HN -0.230 nan 8.230 nan 0.000 0.556 100 V N -0.474 119.113 119.914 -0.545 0.000 2.555 100 V HA 0.326 4.446 4.120 -0.001 0.000 0.302 100 V C -1.119 174.501 176.094 -0.791 0.000 1.038 100 V CA -0.437 61.550 62.300 -0.523 0.000 0.887 100 V CB 1.480 33.067 31.823 -0.393 0.000 0.991 100 V HN 0.204 nan 8.190 nan 0.000 0.434 101 H N 3.641 122.629 119.070 -0.137 0.000 2.448 101 H HA 0.386 4.941 4.556 -0.001 0.000 0.237 101 H C -2.688 172.582 175.328 -0.097 0.000 1.391 101 H CA -1.592 54.406 56.048 -0.083 0.000 1.477 101 H CB 0.861 30.612 29.762 -0.019 0.000 1.520 101 H HN 0.476 nan 8.280 nan 0.000 0.502 102 P HA -0.027 nan 4.420 nan 0.000 0.269 102 P C 0.211 177.491 177.300 -0.033 0.000 1.209 102 P CA -0.158 62.843 63.100 -0.164 0.000 0.776 102 P CB 0.963 32.337 31.700 -0.544 0.000 0.876 103 E N 0.680 120.897 120.200 0.030 0.000 2.418 103 E HA -0.025 4.325 4.350 -0.001 0.000 0.261 103 E C 1.331 177.945 176.600 0.024 0.000 1.070 103 E CA 0.308 56.738 56.400 0.050 0.000 0.931 103 E CB 0.272 30.008 29.700 0.061 0.000 0.954 103 E HN 0.480 nan 8.360 nan 0.000 0.439 104 S N 1.172 116.947 115.700 0.125 0.000 2.419 104 S HA -0.203 4.267 4.470 -0.001 0.000 0.233 104 S C 1.579 176.294 174.600 0.192 0.000 1.016 104 S CA 1.211 59.562 58.200 0.251 0.000 0.974 104 S CB 0.022 63.342 63.200 0.199 0.000 0.786 104 S HN 0.428 nan 8.310 nan 0.000 0.492 105 E N 1.732 121.982 120.200 0.084 0.000 2.153 105 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 105 E C 1.302 177.908 176.600 0.009 0.000 0.988 105 E CA 1.222 57.649 56.400 0.045 0.000 0.811 105 E CB -0.482 29.230 29.700 0.020 0.000 0.746 105 E HN 0.533 nan 8.360 nan 0.000 0.466 106 D N -0.815 119.583 120.400 -0.002 0.000 2.182 106 D HA -0.190 4.450 4.640 -0.001 0.000 0.201 106 D C 1.232 177.539 176.300 0.012 0.000 0.986 106 D CA 0.990 55.045 54.000 0.090 0.000 0.847 106 D CB -0.318 40.550 40.800 0.114 0.000 0.942 106 D HN 0.379 nan 8.370 nan 0.000 0.467 107 Y N 0.714 121.057 120.300 0.072 0.000 2.497 107 Y HA -0.012 4.538 4.550 -0.000 0.000 0.292 107 Y C 2.051 177.965 175.900 0.023 0.000 1.137 107 Y CA 0.686 58.800 58.100 0.023 0.000 1.285 107 Y CB -0.123 38.296 38.460 -0.069 0.000 0.991 107 Y HN -0.034 nan 8.280 nan 0.000 0.556 108 K N -0.284 120.178 120.400 0.103 0.000 2.262 108 K HA -0.033 4.287 4.320 -0.001 0.000 0.200 108 K C 1.880 178.419 176.600 -0.103 0.000 1.049 108 K CA 0.584 56.880 56.287 0.015 0.000 0.979 108 K CB 0.127 32.625 32.500 -0.003 0.000 0.773 108 K HN 0.131 nan 8.250 nan 0.000 0.474 109 K N -0.583 119.669 120.400 -0.246 0.000 2.128 109 K HA 0.011 4.331 4.320 -0.001 0.000 0.202 109 K C 0.091 176.315 176.600 -0.626 0.000 1.050 109 K CA 0.591 56.502 56.287 -0.626 0.000 0.966 109 K CB 0.462 32.215 32.500 -1.246 0.000 0.759 109 K HN -0.005 nan 8.250 nan 0.000 0.454 110 W N 1.003 122.315 121.300 0.020 0.000 2.902 110 W HA 0.354 5.013 4.660 -0.001 0.000 0.346 110 W C -0.778 175.775 176.519 0.058 0.000 1.139 110 W CA -0.780 56.590 57.345 0.040 0.000 1.139 110 W CB 0.880 30.359 29.460 0.030 0.000 1.439 110 W HN -0.114 nan 8.180 nan 0.000 0.558 111 Q N 1.743 121.740 119.800 0.330 0.000 2.361 111 Q HA 0.376 4.716 4.340 -0.001 0.000 0.250 111 Q C -0.281 175.841 176.000 0.202 0.000 1.023 111 Q CA -0.018 55.906 55.803 0.201 0.000 0.915 111 Q CB 0.841 29.749 28.738 0.283 0.000 1.238 111 Q HN 0.218 nan 8.270 nan 0.000 0.451 112 I N 3.474 124.084 120.570 0.066 0.000 2.339 112 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 112 I C -0.616 175.483 176.117 -0.030 0.000 0.994 112 I CA -0.543 60.831 61.300 0.125 0.000 1.191 112 I CB 0.624 38.713 38.000 0.149 0.000 1.343 112 I HN 0.414 nan 8.210 nan 0.000 0.458 113 F N 3.941 123.968 119.950 0.129 0.000 2.469 113 F HA 0.425 4.952 4.527 -0.001 0.000 0.332 113 F C 0.313 176.164 175.800 0.086 0.000 1.103 113 F CA -0.747 57.328 58.000 0.126 0.000 0.979 113 F CB 1.478 40.557 39.000 0.131 0.000 1.137 113 F HN 0.379 nan 8.300 nan 0.000 0.463 114 E N 4.053 124.399 120.200 0.243 0.000 2.113 114 E HA 0.556 4.905 4.350 -0.001 0.000 0.273 114 E C -0.982 175.705 176.600 0.144 0.000 0.924 114 E CA -0.336 56.151 56.400 0.144 0.000 0.764 114 E CB 1.764 31.530 29.700 0.109 0.000 1.104 114 E HN 0.442 nan 8.360 nan 0.000 0.406 115 I N 4.679 125.302 120.570 0.090 0.000 2.500 115 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 115 I C -2.235 173.858 176.117 -0.040 0.000 1.063 115 I CA -2.383 58.947 61.300 0.051 0.000 1.062 115 I CB 2.264 40.298 38.000 0.057 0.000 1.223 115 I HN 0.285 nan 8.210 nan 0.000 0.435 116 P HA 0.187 nan 4.420 nan 0.000 0.235 116 P C 0.998 178.205 177.300 -0.156 0.000 1.765 116 P CA 0.061 63.103 63.100 -0.097 0.000 1.034 116 P CB -0.054 31.605 31.700 -0.068 0.000 1.984 117 I N 0.592 121.088 120.570 -0.124 0.000 2.145 117 I HA -0.313 3.857 4.170 -0.001 0.000 0.244 117 I C 2.104 178.166 176.117 -0.091 0.000 1.075 117 I CA 1.614 62.844 61.300 -0.118 0.000 1.332 117 I CB -0.505 37.465 38.000 -0.051 0.000 1.033 117 I HN 0.079 nan 8.210 nan 0.000 0.410 118 I N 0.191 120.727 120.570 -0.058 0.000 2.226 118 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 118 I C 2.517 178.607 176.117 -0.045 0.000 1.100 118 I CA 1.790 63.067 61.300 -0.038 0.000 1.374 118 I CB -0.618 37.370 38.000 -0.020 0.000 1.057 118 I HN 0.187 nan 8.210 nan 0.000 0.413 119 T N 0.428 114.949 114.554 -0.056 0.000 2.857 119 T HA -0.034 4.316 4.350 -0.001 0.000 0.266 119 T C 1.997 176.658 174.700 -0.065 0.000 1.048 119 T CA 1.164 63.236 62.100 -0.048 0.000 1.139 119 T CB -0.269 68.577 68.868 -0.037 0.000 0.874 119 T HN 0.204 nan 8.240 nan 0.000 0.455 120 I N 1.575 122.067 120.570 -0.129 0.000 2.118 120 I HA -0.250 3.920 4.170 -0.001 0.000 0.241 120 I C 2.956 179.027 176.117 -0.076 0.000 1.070 120 I CA 1.412 62.619 61.300 -0.155 0.000 1.327 120 I CB -0.543 37.257 38.000 -0.334 0.000 1.034 120 I HN 0.201 nan 8.210 nan 0.000 0.405 121 A N 0.838 123.618 122.820 -0.067 0.000 1.877 121 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 121 A C 2.288 179.861 177.584 -0.018 0.000 1.186 121 A CA 2.318 54.336 52.037 -0.032 0.000 0.620 121 A CB -0.539 18.446 19.000 -0.025 0.000 0.822 121 A HN 0.370 nan 8.150 nan 0.000 0.443 122 K N -0.293 120.095 120.400 -0.019 0.000 2.001 122 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 122 K C 1.118 177.716 176.600 -0.004 0.000 1.048 122 K CA 2.140 58.422 56.287 -0.009 0.000 0.932 122 K CB -0.206 32.289 32.500 -0.009 0.000 0.715 122 K HN 0.378 nan 8.250 nan 0.000 0.437 123 D N -0.445 119.952 120.400 -0.005 0.000 2.338 123 D HA 0.001 4.641 4.640 -0.001 0.000 0.224 123 D C 1.584 177.891 176.300 0.012 0.000 0.967 123 D CA 0.876 54.878 54.000 0.005 0.000 0.896 123 D CB 0.138 40.942 40.800 0.007 0.000 1.028 123 D HN 0.378 nan 8.370 nan 0.000 0.493 124 E N 0.213 120.421 120.200 0.012 0.000 2.140 124 E HA 0.012 4.362 4.350 -0.001 0.000 0.191 124 E C 1.911 178.525 176.600 0.024 0.000 0.973 124 E CA 0.367 56.784 56.400 0.028 0.000 0.829 124 E CB 0.584 30.314 29.700 0.051 0.000 0.781 124 E HN 0.016 nan 8.360 nan 0.000 0.466 125 V N 0.045 119.967 119.914 0.014 0.000 3.052 125 V HA 0.076 4.196 4.120 -0.001 0.000 0.254 125 V C 1.434 177.535 176.094 0.011 0.000 1.100 125 V CA 0.989 63.298 62.300 0.015 0.000 1.112 125 V CB -0.022 31.809 31.823 0.013 0.000 0.738 125 V HN 0.505 nan 8.190 nan 0.000 0.469 126 G N 1.747 110.551 108.800 0.007 0.000 2.176 126 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 126 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 126 G C -0.013 174.889 174.900 0.004 0.000 1.024 126 G CA 0.502 45.606 45.100 0.006 0.000 0.755 126 G HN 0.587 nan 8.290 nan 0.000 0.507 127 N N -0.955 117.747 118.700 0.003 0.000 2.875 127 N HA 0.234 4.974 4.740 -0.001 0.000 0.253 127 N C 0.788 176.299 175.510 0.001 0.000 1.296 127 N CA 0.255 53.306 53.050 0.002 0.000 0.816 127 N CB 1.122 39.611 38.487 0.004 0.000 1.504 127 N HN 0.311 nan 8.380 nan 0.000 0.582 128 V N 3.174 123.087 119.914 -0.000 0.000 2.453 128 V HA -0.187 3.933 4.120 -0.001 0.000 0.252 128 V C 2.013 178.107 176.094 0.000 0.000 1.068 128 V CA 2.799 65.098 62.300 -0.002 0.000 1.070 128 V CB -0.500 31.323 31.823 -0.000 0.000 0.664 128 V HN 0.722 nan 8.190 nan 0.000 0.461 129 A N -0.273 122.548 122.820 0.002 0.000 2.172 129 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 129 A C 2.238 179.825 177.584 0.005 0.000 1.154 129 A CA 1.898 53.937 52.037 0.003 0.000 0.701 129 A CB -0.854 18.147 19.000 0.002 0.000 0.789 129 A HN 0.759 nan 8.150 nan 0.000 0.465 130 T N -1.385 113.173 114.554 0.006 0.000 3.160 130 T HA -0.087 4.263 4.350 -0.001 0.000 0.257 130 T C 1.680 176.387 174.700 0.010 0.000 1.147 130 T CA 0.789 62.897 62.100 0.012 0.000 1.064 130 T CB -0.451 68.427 68.868 0.016 0.000 0.949 130 T HN 0.782 nan 8.240 nan 0.000 0.526 131 Q N 2.290 122.092 119.800 0.003 0.000 2.181 131 Q HA -0.178 4.161 4.340 -0.001 0.000 0.205 131 Q C 2.242 178.251 176.000 0.016 0.000 0.980 131 Q CA 1.956 57.760 55.803 0.001 0.000 0.862 131 Q CB -0.863 27.875 28.738 0.000 0.000 0.905 131 Q HN 0.696 nan 8.270 nan 0.000 0.429 132 S N 0.220 115.930 115.700 0.017 0.000 2.402 132 S HA -0.080 4.390 4.470 -0.001 0.000 0.229 132 S C 1.946 176.563 174.600 0.028 0.000 1.021 132 S CA 1.019 59.228 58.200 0.016 0.000 0.974 132 S CB -0.416 62.781 63.200 -0.005 0.000 0.800 132 S HN 0.258 nan 8.310 nan 0.000 0.484 133 V N 1.497 121.434 119.914 0.039 0.000 2.535 133 V HA -0.037 4.083 4.120 -0.001 0.000 0.246 133 V C 2.608 178.725 176.094 0.039 0.000 1.045 133 V CA 1.091 63.439 62.300 0.080 0.000 1.058 133 V CB -0.614 31.277 31.823 0.112 0.000 0.689 133 V HN 0.420 nan 8.190 nan 0.000 0.461 134 V N 0.838 120.755 119.914 0.005 0.000 2.287 134 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 134 V C 2.734 178.801 176.094 -0.045 0.000 1.053 134 V CA 2.294 64.566 62.300 -0.047 0.000 1.027 134 V CB -1.183 30.606 31.823 -0.056 0.000 0.646 134 V HN 0.561 nan 8.190 nan 0.000 0.447 135 A N -0.310 122.524 122.820 0.023 0.000 1.930 135 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 135 A C 2.156 179.825 177.584 0.141 0.000 1.175 135 A CA 1.911 54.013 52.037 0.108 0.000 0.627 135 A CB -0.519 18.586 19.000 0.175 0.000 0.815 135 A HN 0.479 nan 8.150 nan 0.000 0.443 136 L N -0.113 121.161 121.223 0.085 0.000 2.017 136 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 136 L C 2.625 179.471 176.870 -0.041 0.000 1.073 136 L CA 2.383 57.271 54.840 0.080 0.000 0.745 136 L CB -0.727 41.385 42.059 0.089 0.000 0.894 136 L HN 0.317 nan 8.230 nan 0.000 0.432 137 A N -0.085 122.568 122.820 -0.278 0.000 1.877 137 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 137 A C 2.253 179.652 177.584 -0.308 0.000 1.186 137 A CA 2.151 53.797 52.037 -0.652 0.000 0.620 137 A CB -1.012 17.258 19.000 -1.215 0.000 0.822 137 A HN 0.545 nan 8.150 nan 0.000 0.443 138 I N -0.060 120.398 120.570 -0.187 0.000 2.151 138 I HA -0.351 3.819 4.170 -0.001 0.000 0.243 138 I C 2.965 178.996 176.117 -0.143 0.000 1.080 138 I CA 1.361 62.609 61.300 -0.088 0.000 1.339 138 I CB -0.393 37.613 38.000 0.011 0.000 1.039 138 I HN 0.365 nan 8.210 nan 0.000 0.409 139 A N 0.542 123.252 122.820 -0.183 0.000 1.898 139 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 139 A C 2.542 179.792 177.584 -0.556 0.000 1.181 139 A CA 1.814 53.453 52.037 -0.664 0.000 0.620 139 A CB -0.880 18.007 19.000 -0.189 0.000 0.819 139 A HN 0.438 nan 8.150 nan 0.000 0.442 140 A N -1.445 121.237 122.820 -0.231 0.000 1.877 140 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 140 A C 2.153 179.634 177.584 -0.171 0.000 1.186 140 A CA 1.654 53.591 52.037 -0.168 0.000 0.620 140 A CB -0.870 18.112 19.000 -0.031 0.000 0.822 140 A HN 0.712 nan 8.150 nan 0.000 0.443 141 Y N 0.028 120.186 120.300 -0.238 0.000 2.070 141 Y HA -0.263 4.287 4.550 -0.001 0.000 0.280 141 Y C 2.441 178.215 175.900 -0.210 0.000 1.148 141 Y CA 2.366 60.351 58.100 -0.191 0.000 1.125 141 Y CB -0.255 38.098 38.460 -0.178 0.000 0.975 141 Y HN 0.208 nan 8.280 nan 0.000 0.492 142 M N 0.018 119.543 119.600 -0.124 0.000 2.108 142 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 142 M C 2.366 178.521 176.300 -0.241 0.000 1.066 142 M CA 2.151 57.334 55.300 -0.195 0.000 1.107 142 M CB -1.741 30.799 32.600 -0.101 0.000 1.356 142 M HN 0.527 nan 8.290 nan 0.000 0.406 143 S N -1.016 114.466 115.700 -0.363 0.000 2.501 143 S HA 0.027 4.497 4.470 -0.001 0.000 0.220 143 S C 0.937 175.449 174.600 -0.146 0.000 0.997 143 S CA 0.171 58.255 58.200 -0.194 0.000 0.919 143 S CB -0.179 62.870 63.200 -0.252 0.000 0.778 143 S HN 0.464 nan 8.310 nan 0.000 0.523 144 K N 0.016 120.266 120.400 -0.250 0.000 3.069 144 K HA -0.188 4.132 4.320 -0.001 0.000 0.267 144 K C 1.003 177.367 176.600 -0.394 0.000 1.082 144 K CA 0.610 56.754 56.287 -0.238 0.000 0.782 144 K CB -2.740 29.683 32.500 -0.129 0.000 1.230 144 K HN 0.826 nan 8.250 nan 0.000 0.488 145 C N -1.120 117.818 119.300 -0.603 0.000 2.539 145 C HA 0.491 4.950 4.460 -0.001 0.000 0.268 145 C C 0.956 175.561 174.990 -0.641 0.000 1.395 145 C CA -0.301 58.000 59.018 -1.196 0.000 1.757 145 C CB -0.512 26.682 27.740 -0.909 0.000 1.851 145 C HN 0.478 nan 8.230 nan 0.000 0.545 146 I N 0.359 120.730 120.570 -0.332 0.000 2.842 146 I HA 0.323 4.493 4.170 -0.001 0.000 0.297 146 I C -1.661 174.402 176.117 -0.090 0.000 1.380 146 I CA -0.378 60.822 61.300 -0.166 0.000 1.018 146 I CB 1.740 39.675 38.000 -0.108 0.000 1.311 146 I HN -0.104 nan 8.210 nan 0.000 0.439 147 D N 6.552 126.924 120.400 -0.047 0.000 2.458 147 D HA 0.163 4.803 4.640 -0.001 0.000 0.243 147 D C 1.183 177.504 176.300 0.035 0.000 1.146 147 D CA 0.155 54.150 54.000 -0.009 0.000 0.877 147 D CB 1.352 42.148 40.800 -0.007 0.000 1.176 147 D HN 0.412 nan 8.370 nan 0.000 0.461 148 L N 1.807 123.081 121.223 0.086 0.000 2.141 148 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 148 L C 1.947 178.887 176.870 0.116 0.000 1.094 148 L CA 0.933 55.892 54.840 0.199 0.000 0.763 148 L CB -0.349 41.880 42.059 0.283 0.000 0.908 148 L HN 0.396 nan 8.230 nan 0.000 0.437 149 D N 0.009 120.439 120.400 0.051 0.000 2.117 149 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 149 D C 2.111 178.379 176.300 -0.052 0.000 0.982 149 D CA 1.050 55.045 54.000 -0.009 0.000 0.828 149 D CB -0.792 40.011 40.800 0.004 0.000 0.967 149 D HN 0.144 nan 8.370 nan 0.000 0.464 150 V N 0.603 120.498 119.914 -0.031 0.000 2.295 150 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 150 V C 2.619 178.676 176.094 -0.062 0.000 1.049 150 V CA 1.468 63.742 62.300 -0.043 0.000 1.024 150 V CB -0.659 31.146 31.823 -0.030 0.000 0.648 150 V HN 0.164 nan 8.190 nan 0.000 0.447 151 L N 0.443 121.640 121.223 -0.042 0.000 2.046 151 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 151 L C 2.413 179.166 176.870 -0.196 0.000 1.077 151 L CA 2.225 57.041 54.840 -0.040 0.000 0.747 151 L CB -0.783 41.333 42.059 0.096 0.000 0.896 151 L HN 0.262 nan 8.230 nan 0.000 0.432 152 K N -0.784 119.355 120.400 -0.436 0.000 2.026 152 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 152 K C 2.133 178.515 176.600 -0.363 0.000 1.048 152 K CA 1.668 57.469 56.287 -0.810 0.000 0.929 152 K CB -0.098 31.806 32.500 -0.994 0.000 0.713 152 K HN 0.316 nan 8.250 nan 0.000 0.439 153 E N 0.216 120.303 120.200 -0.188 0.000 2.051 153 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 153 E C 1.747 178.396 176.600 0.081 0.000 0.991 153 E CA 2.032 58.417 56.400 -0.025 0.000 0.799 153 E CB -0.435 29.265 29.700 0.001 0.000 0.748 153 E HN 0.284 nan 8.360 nan 0.000 0.449 154 T N 1.433 115.982 114.554 -0.009 0.000 2.652 154 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 154 T C 1.724 176.431 174.700 0.012 0.000 1.039 154 T CA 1.753 63.853 62.100 0.000 0.000 1.153 154 T CB -0.346 68.500 68.868 -0.037 0.000 0.863 154 T HN 0.221 nan 8.240 nan 0.000 0.428 155 M N 0.916 120.487 119.600 -0.047 0.000 2.080 155 M HA -0.075 4.405 4.480 -0.001 0.000 0.260 155 M C 2.131 178.404 176.300 -0.044 0.000 1.068 155 M CA 1.746 57.019 55.300 -0.044 0.000 1.109 155 M CB -0.893 31.669 32.600 -0.063 0.000 1.342 155 M HN 0.284 nan 8.290 nan 0.000 0.405 156 L N -0.729 120.446 121.223 -0.081 0.000 2.131 156 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 156 L C 2.178 178.948 176.870 -0.167 0.000 1.092 156 L CA 1.224 55.986 54.840 -0.129 0.000 0.759 156 L CB -0.877 41.072 42.059 -0.183 0.000 0.903 156 L HN 0.402 nan 8.230 nan 0.000 0.435 157 H N -1.658 117.374 119.070 -0.063 0.000 2.495 157 H HA -0.017 4.538 4.556 -0.001 0.000 0.287 157 H C 2.152 177.455 175.328 -0.042 0.000 1.033 157 H CA 0.919 56.938 56.048 -0.049 0.000 1.307 157 H CB 0.087 29.820 29.762 -0.049 0.000 1.401 157 H HN 0.234 nan 8.280 nan 0.000 0.555 158 M N 0.414 120.044 119.600 0.051 0.000 2.447 158 M HA 0.017 4.496 4.480 -0.001 0.000 0.264 158 M C 0.309 176.606 176.300 -0.005 0.000 1.095 158 M CA 0.241 55.551 55.300 0.017 0.000 1.125 158 M CB 0.602 33.204 32.600 0.004 0.000 1.389 158 M HN 0.108 nan 8.290 nan 0.000 0.459 159 V N -2.263 117.638 119.914 -0.022 0.000 2.966 159 V HA 0.532 4.652 4.120 -0.001 0.000 0.317 159 V C -2.614 173.460 176.094 -0.033 0.000 1.070 159 V CA -2.411 59.873 62.300 -0.026 0.000 1.008 159 V CB 0.077 31.885 31.823 -0.026 0.000 1.070 159 V HN -0.044 nan 8.190 nan 0.000 0.457 160 P HA 0.222 nan 4.420 nan 0.000 0.265 160 P C 0.738 178.015 177.300 -0.038 0.000 1.193 160 P CA 0.587 63.671 63.100 -0.027 0.000 0.765 160 P CB 0.842 32.531 31.700 -0.020 0.000 0.823 161 A N 4.830 127.626 122.820 -0.040 0.000 1.986 161 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 161 A C 1.651 179.209 177.584 -0.043 0.000 1.171 161 A CA 1.649 53.655 52.037 -0.050 0.000 0.640 161 A CB -0.835 18.140 19.000 -0.043 0.000 0.811 161 A HN 0.606 nan 8.150 nan 0.000 0.451 162 K N 0.364 120.745 120.400 -0.031 0.000 2.437 162 K HA 0.011 4.331 4.320 -0.001 0.000 0.198 162 K C 0.667 177.255 176.600 -0.021 0.000 1.024 162 K CA 1.249 57.522 56.287 -0.024 0.000 1.148 162 K CB -0.649 31.840 32.500 -0.018 0.000 0.860 162 K HN 0.444 nan 8.250 nan 0.000 0.515 163 T N -2.882 111.657 114.554 -0.025 0.000 3.040 163 T HA 0.277 4.627 4.350 -0.001 0.000 0.266 163 T C 1.418 176.104 174.700 -0.023 0.000 1.005 163 T CA -0.461 61.627 62.100 -0.019 0.000 0.906 163 T CB 0.197 69.056 68.868 -0.014 0.000 1.082 163 T HN 0.140 nan 8.240 nan 0.000 0.531 164 R N 1.480 121.958 120.500 -0.038 0.000 2.096 164 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 164 R C 1.803 178.083 176.300 -0.033 0.000 1.127 164 R CA 1.762 57.832 56.100 -0.050 0.000 0.968 164 R CB -0.267 29.984 30.300 -0.081 0.000 0.861 164 R HN 0.352 nan 8.270 nan 0.000 0.440 165 D N 0.549 120.934 120.400 -0.025 0.000 2.092 165 D HA -0.142 4.498 4.640 -0.001 0.000 0.193 165 D C 1.858 178.159 176.300 0.002 0.000 0.994 165 D CA 1.730 55.722 54.000 -0.012 0.000 0.828 165 D CB -0.266 40.528 40.800 -0.010 0.000 0.963 165 D HN 0.249 nan 8.370 nan 0.000 0.450 166 A N 1.116 123.938 122.820 0.003 0.000 1.898 166 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 166 A C 2.019 179.618 177.584 0.025 0.000 1.181 166 A CA 1.270 53.315 52.037 0.013 0.000 0.620 166 A CB -0.451 18.555 19.000 0.008 0.000 0.819 166 A HN 0.138 nan 8.150 nan 0.000 0.442 167 N N 0.422 119.135 118.700 0.020 0.000 2.166 167 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 167 N C 1.958 177.511 175.510 0.071 0.000 1.019 167 N CA 1.429 54.503 53.050 0.040 0.000 0.856 167 N CB -0.482 38.017 38.487 0.019 0.000 0.993 167 N HN 0.464 nan 8.380 nan 0.000 0.426 168 A N 1.587 124.428 122.820 0.035 0.000 1.883 168 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 168 A C 2.222 179.871 177.584 0.108 0.000 1.186 168 A CA 1.666 53.732 52.037 0.048 0.000 0.624 168 A CB -0.519 18.481 19.000 -0.000 0.000 0.822 168 A HN 0.299 nan 8.150 nan 0.000 0.444 169 K N -0.440 120.004 120.400 0.074 0.000 2.025 169 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 169 K C 2.213 178.866 176.600 0.089 0.000 1.049 169 K CA 1.213 57.544 56.287 0.073 0.000 0.933 169 K CB -0.383 32.145 32.500 0.047 0.000 0.714 169 K HN 0.344 nan 8.250 nan 0.000 0.438 170 A N 1.057 123.926 122.820 0.082 0.000 1.892 170 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 170 A C 2.047 179.685 177.584 0.091 0.000 1.188 170 A CA 1.743 53.821 52.037 0.070 0.000 0.631 170 A CB -1.036 18.001 19.000 0.060 0.000 0.822 170 A HN 0.532 nan 8.150 nan 0.000 0.447 171 F N 1.115 121.067 119.950 0.004 0.000 2.065 171 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 171 F C 1.959 177.764 175.800 0.008 0.000 1.112 171 F CA 2.365 60.368 58.000 0.005 0.000 1.212 171 F CB -0.170 38.830 39.000 0.002 0.000 0.975 171 F HN 0.265 nan 8.300 nan 0.000 0.476 172 D N 0.382 120.917 120.400 0.225 0.000 2.144 172 D HA -0.180 4.460 4.640 -0.001 0.000 0.199 172 D C 2.443 178.765 176.300 0.037 0.000 0.984 172 D CA 1.433 55.511 54.000 0.129 0.000 0.834 172 D CB -0.534 40.340 40.800 0.123 0.000 0.955 172 D HN 0.339 nan 8.370 nan 0.000 0.465 173 L N 0.551 121.807 121.223 0.056 0.000 2.056 173 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 173 L C 2.609 179.534 176.870 0.092 0.000 1.078 173 L CA 1.236 56.143 54.840 0.111 0.000 0.749 173 L CB -0.733 41.401 42.059 0.125 0.000 0.901 173 L HN 0.079 nan 8.230 nan 0.000 0.433 174 G N -0.107 108.662 108.800 -0.051 0.000 2.491 174 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 174 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 174 G C 1.568 176.356 174.900 -0.187 0.000 1.180 174 G CA 1.214 46.233 45.100 -0.136 0.000 0.774 174 G HN 0.201 nan 8.290 nan 0.000 0.562 175 V N 1.042 120.790 119.914 -0.277 0.000 2.261 175 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 175 V C 2.674 178.571 176.094 -0.328 0.000 1.047 175 V CA 2.352 64.443 62.300 -0.348 0.000 1.015 175 V CB -0.533 31.151 31.823 -0.232 0.000 0.642 175 V HN 0.457 nan 8.190 nan 0.000 0.446 176 K N -0.699 119.606 120.400 -0.160 0.000 2.020 176 K HA -0.251 4.069 4.320 -0.001 0.000 0.212 176 K C 2.227 178.720 176.600 -0.179 0.000 1.050 176 K CA 2.308 58.503 56.287 -0.154 0.000 0.929 176 K CB -0.417 32.023 32.500 -0.100 0.000 0.714 176 K HN 0.483 nan 8.250 nan 0.000 0.443 177 Y N 0.358 120.568 120.300 -0.150 0.000 2.224 177 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 177 Y C 2.377 178.191 175.900 -0.143 0.000 1.146 177 Y CA 1.416 59.451 58.100 -0.109 0.000 1.182 177 Y CB -0.367 38.051 38.460 -0.069 0.000 0.983 177 Y HN 0.259 nan 8.280 nan 0.000 0.524 178 A N -0.819 121.933 122.820 -0.114 0.000 1.930 178 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 178 A C 2.266 179.649 177.584 -0.335 0.000 1.175 178 A CA 2.144 54.034 52.037 -0.244 0.000 0.627 178 A CB -1.092 17.675 19.000 -0.388 0.000 0.815 178 A HN 0.396 nan 8.150 nan 0.000 0.443 179 T N -0.008 114.238 114.554 -0.513 0.000 2.821 179 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 179 T C 1.999 176.653 174.700 -0.075 0.000 1.046 179 T CA 1.722 63.621 62.100 -0.334 0.000 1.139 179 T CB -0.183 68.490 68.868 -0.325 0.000 0.871 179 T HN 0.640 nan 8.240 nan 0.000 0.454 180 Q N 0.525 120.273 119.800 -0.087 0.000 2.269 180 Q HA 0.308 4.647 4.340 -0.001 0.000 0.201 180 Q C 1.148 177.185 176.000 0.061 0.000 0.946 180 Q CA 0.045 55.830 55.803 -0.031 0.000 0.877 180 Q CB -0.030 28.643 28.738 -0.109 0.000 0.963 180 Q HN 0.460 nan 8.270 nan 0.000 0.472 181 A N 1.873 124.762 122.820 0.114 0.000 2.531 181 A HA 0.070 4.390 4.320 -0.001 0.000 0.236 181 A C -0.038 177.796 177.584 0.416 0.000 1.062 181 A CA 0.361 52.562 52.037 0.273 0.000 0.760 181 A CB 0.302 19.509 19.000 0.344 0.000 0.995 181 A HN -0.020 nan 8.150 nan 0.000 0.501 182 K N 2.556 123.154 120.400 0.329 0.000 2.259 182 K HA 0.489 4.809 4.320 -0.001 0.000 0.252 182 K C -2.851 173.678 176.600 -0.118 0.000 0.936 182 K CA -1.911 54.490 56.287 0.189 0.000 0.810 182 K CB 1.823 34.366 32.500 0.073 0.000 1.143 182 K HN 0.511 nan 8.250 nan 0.000 0.427 183 P HA -0.000 nan 4.420 nan 0.000 0.271 183 P C -0.148 177.013 177.300 -0.232 0.000 1.216 183 P CA 0.012 62.663 63.100 -0.749 0.000 0.776 183 P CB 0.460 31.780 31.700 -0.633 0.000 0.881 184 H N 0.000 118.925 119.070 -0.241 0.000 2.539 184 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 184 H CA 0.000 55.912 56.048 -0.227 0.000 1.023 184 H CB 0.000 29.572 29.762 -0.317 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496