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 3nwy_1_B DATA FIRST_RESID 26 DATA SEQUENCE QLSGYSRVLL KLGGEMFGGG QVGLDPDVVA QVARQIADVV RGGVQIAVVI DATA SEQUENCE GGGNFFRGAQ LQQLGMERTR SDYMGMLGTV MNSLALQDFL EKEGIVTRVQ DATA SEQUENCE TAITMGQVAE PYLPLRAVRH LEKGRVVIFG AGMGLPYFST DTTAAQRALE DATA SEQUENCE IGADVVLMAK AVDGVFAEDP XXXXXAELLT AVSHREVLDR GLRVADATAF DATA SEQUENCE SLCMDNGMPI LVFNLLTDGN IARAVRGEKI GTLVTT 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 26 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 26 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 27 L N 0.927 122.142 121.223 -0.014 0.000 2.474 27 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 27 L C 0.799 177.646 176.870 -0.038 0.000 1.232 27 L CA -0.371 54.457 54.840 -0.020 0.000 0.821 27 L CB 1.324 43.377 42.059 -0.011 0.000 1.108 27 L HN 0.747 nan 8.230 nan 0.000 0.495 28 S N -0.376 115.295 115.700 -0.048 0.000 2.525 28 S HA 0.684 5.154 4.470 -0.000 0.000 0.290 28 S C 0.290 174.823 174.600 -0.111 0.000 1.152 28 S CA 0.168 58.321 58.200 -0.078 0.000 1.072 28 S CB 1.638 64.798 63.200 -0.066 0.000 1.027 28 S HN 1.017 nan 8.310 nan 0.000 0.500 29 G N 1.860 110.541 108.800 -0.199 0.000 2.553 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 29 G C -1.078 173.601 174.900 -0.369 0.000 1.277 29 G CA -0.443 44.462 45.100 -0.325 0.000 0.910 29 G HN 0.638 nan 8.290 nan 0.000 0.576 30 Y N 0.332 120.623 120.300 -0.016 0.000 2.342 30 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 30 Y C 1.668 177.568 175.900 -0.001 0.000 1.067 30 Y CA 0.053 58.149 58.100 -0.007 0.000 1.128 30 Y CB 2.211 40.666 38.460 -0.008 0.000 1.200 30 Y HN 0.473 nan 8.280 nan 0.000 0.464 31 S N 1.719 117.524 115.700 0.175 0.000 2.398 31 S HA 0.053 4.523 4.470 -0.000 0.000 0.220 31 S C 0.272 174.927 174.600 0.092 0.000 1.046 31 S CA 0.293 58.552 58.200 0.098 0.000 0.953 31 S CB 0.126 63.369 63.200 0.070 0.000 0.856 31 S HN 0.689 nan 8.310 nan 0.000 0.506 32 R N 0.014 120.571 120.500 0.094 0.000 2.807 32 R HA 0.781 5.120 4.340 -0.000 0.000 0.276 32 R C -1.843 174.488 176.300 0.052 0.000 0.979 32 R CA -0.602 55.542 56.100 0.073 0.000 0.928 32 R CB 1.552 31.891 30.300 0.065 0.000 1.191 32 R HN 0.011 nan 8.270 nan 0.000 0.471 33 V N 3.453 123.392 119.914 0.040 0.000 2.733 33 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 33 V C -1.068 175.046 176.094 0.033 0.000 1.084 33 V CA -0.850 61.450 62.300 -0.001 0.000 0.905 33 V CB 2.006 33.830 31.823 0.002 0.000 1.010 33 V HN 0.721 nan 8.190 nan 0.000 0.424 34 L N 5.516 126.754 121.223 0.025 0.000 2.255 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 34 L C -0.573 176.338 176.870 0.068 0.000 1.046 34 L CA -0.384 54.499 54.840 0.071 0.000 0.816 34 L CB 1.060 43.168 42.059 0.081 0.000 1.197 34 L HN 0.638 nan 8.230 nan 0.000 0.427 35 L N 6.168 127.445 121.223 0.090 0.000 2.261 35 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 35 L C -0.245 176.682 176.870 0.096 0.000 1.059 35 L CA 0.186 55.092 54.840 0.111 0.000 0.816 35 L CB 0.381 42.513 42.059 0.121 0.000 1.191 35 L HN 0.436 nan 8.230 nan 0.000 0.431 36 K N 6.430 126.880 120.400 0.082 0.000 2.248 36 K HA 0.389 4.709 4.320 -0.000 0.000 0.281 36 K C -1.388 175.222 176.600 0.017 0.000 1.054 36 K CA -0.394 55.919 56.287 0.043 0.000 0.903 36 K CB 0.481 32.999 32.500 0.030 0.000 1.077 36 K HN 0.675 nan 8.250 nan 0.000 0.474 37 L N 2.861 124.081 121.223 -0.005 0.000 2.322 37 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 37 L C 0.885 177.703 176.870 -0.087 0.000 1.014 37 L CA -1.086 53.739 54.840 -0.026 0.000 0.815 37 L CB 1.855 43.917 42.059 0.005 0.000 1.247 37 L HN 0.661 nan 8.230 nan 0.000 0.421 38 G N 1.000 109.761 108.800 -0.065 0.000 2.483 38 G HA2 0.333 4.293 3.960 -0.000 0.000 0.248 38 G HA3 0.333 4.293 3.960 -0.000 0.000 0.248 38 G C 0.898 175.730 174.900 -0.114 0.000 1.248 38 G CA 0.079 45.136 45.100 -0.071 0.000 0.838 38 G HN 0.850 nan 8.290 nan 0.000 0.566 39 G N 0.160 108.883 108.800 -0.127 0.000 2.464 39 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 39 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 39 G C 1.297 176.190 174.900 -0.011 0.000 1.138 39 G CA 0.597 45.612 45.100 -0.142 0.000 0.793 39 G HN 0.687 nan 8.290 nan 0.000 0.539 40 E N -0.097 120.095 120.200 -0.013 0.000 2.153 40 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 40 E C 1.428 178.047 176.600 0.032 0.000 0.988 40 E CA 0.497 56.890 56.400 -0.012 0.000 0.811 40 E CB -0.136 29.550 29.700 -0.024 0.000 0.746 40 E HN 0.405 nan 8.360 nan 0.000 0.466 41 M N 0.271 119.918 119.600 0.078 0.000 3.131 41 M HA 0.054 4.534 4.480 -0.000 0.000 0.213 41 M C 0.105 176.555 176.300 0.251 0.000 1.307 41 M CA 0.280 55.647 55.300 0.113 0.000 1.263 41 M CB 0.155 32.813 32.600 0.096 0.000 1.419 41 M HN 0.032 nan 8.290 nan 0.000 0.446 42 F N -1.729 118.178 119.950 -0.072 0.000 2.557 42 F HA 0.390 4.917 4.527 0.000 0.000 0.300 42 F C 1.534 177.285 175.800 -0.081 0.000 0.867 42 F CA 0.775 58.736 58.000 -0.065 0.000 1.085 42 F CB 0.626 39.608 39.000 -0.030 0.000 0.907 42 F HN 0.279 nan 8.300 nan 0.000 0.700 43 G N 0.145 108.938 108.800 -0.011 0.000 2.992 43 G HA2 0.271 4.231 3.960 -0.000 0.000 0.229 43 G HA3 0.271 4.231 3.960 -0.000 0.000 0.229 43 G C 0.997 175.852 174.900 -0.076 0.000 1.969 43 G CA 0.460 45.542 45.100 -0.030 0.000 1.603 43 G HN 1.404 nan 8.290 nan 0.000 0.573 44 G N -1.009 107.754 108.800 -0.062 0.000 2.513 44 G HA2 0.436 4.396 3.960 -0.000 0.000 0.227 44 G HA3 0.436 4.396 3.960 -0.000 0.000 0.227 44 G C 1.150 176.021 174.900 -0.048 0.000 1.176 44 G CA 1.878 46.941 45.100 -0.062 0.000 0.967 44 G HN 2.888 nan 8.290 nan 0.000 0.587 45 G N -1.464 107.306 108.800 -0.049 0.000 4.492 45 G HA2 0.205 4.165 3.960 -0.000 0.000 0.265 45 G HA3 0.205 4.165 3.960 -0.000 0.000 0.265 45 G C 0.357 175.217 174.900 -0.066 0.000 1.702 45 G CA 1.429 46.497 45.100 -0.054 0.000 1.266 45 G HN 2.029 nan 8.290 nan 0.000 0.643 46 Q N -0.777 118.971 119.800 -0.087 0.000 3.177 46 Q HA 0.725 5.065 4.340 -0.000 0.000 0.339 46 Q C -0.630 175.273 176.000 -0.162 0.000 0.912 46 Q CA -0.822 54.919 55.803 -0.103 0.000 0.818 46 Q CB 1.725 30.413 28.738 -0.082 0.000 1.448 46 Q HN 0.670 nan 8.270 nan 0.000 0.489 47 V N 1.058 120.866 119.914 -0.177 0.000 2.508 47 V HA 0.524 4.644 4.120 -0.000 0.000 0.281 47 V C 0.833 176.728 176.094 -0.333 0.000 1.041 47 V CA 1.006 63.138 62.300 -0.280 0.000 1.016 47 V CB -0.471 31.230 31.823 -0.203 0.000 0.984 47 V HN 1.004 nan 8.190 nan 0.000 0.478 48 G N 4.445 112.858 108.800 -0.645 0.000 2.513 48 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.227 48 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.227 48 G C -0.887 173.844 174.900 -0.280 0.000 1.176 48 G CA -0.337 44.407 45.100 -0.593 0.000 0.967 48 G HN 0.726 nan 8.290 nan 0.000 0.587 49 L N 0.993 122.181 121.223 -0.058 0.000 2.381 49 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 49 L C -1.106 175.742 176.870 -0.037 0.000 0.988 49 L CA -0.643 54.203 54.840 0.009 0.000 0.824 49 L CB 2.068 44.206 42.059 0.132 0.000 1.263 49 L HN 0.684 nan 8.230 nan 0.000 0.410 50 D N 4.987 125.328 120.400 -0.099 0.000 2.427 50 D HA 0.285 4.925 4.640 -0.000 0.000 0.226 50 D C -1.557 174.628 176.300 -0.191 0.000 1.076 50 D CA -1.923 52.008 54.000 -0.114 0.000 0.849 50 D CB 1.620 42.350 40.800 -0.118 0.000 1.052 50 D HN 0.174 nan 8.370 nan 0.000 0.515 51 P HA -0.103 nan 4.420 nan 0.000 0.222 51 P C 0.416 177.482 177.300 -0.389 0.000 1.147 51 P CA 0.693 63.658 63.100 -0.226 0.000 0.790 51 P CB 0.527 32.281 31.700 0.090 0.000 0.780 52 D N 0.067 120.330 120.400 -0.229 0.000 2.097 52 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 52 D C 2.208 178.346 176.300 -0.269 0.000 0.984 52 D CA 0.883 54.761 54.000 -0.204 0.000 0.826 52 D CB -0.824 39.905 40.800 -0.118 0.000 0.973 52 D HN 0.006 nan 8.370 nan 0.000 0.460 53 V N 1.280 121.029 119.914 -0.277 0.000 2.255 53 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 53 V C 2.772 178.605 176.094 -0.435 0.000 1.051 53 V CA 1.318 63.442 62.300 -0.293 0.000 1.018 53 V CB -0.502 31.160 31.823 -0.268 0.000 0.641 53 V HN 0.040 nan 8.190 nan 0.000 0.445 54 V N 0.350 119.862 119.914 -0.669 0.000 2.332 54 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 54 V C 2.654 178.299 176.094 -0.749 0.000 1.055 54 V CA 2.115 63.904 62.300 -0.852 0.000 1.038 54 V CB -1.356 29.873 31.823 -0.990 0.000 0.651 54 V HN 0.577 nan 8.190 nan 0.000 0.450 55 A N -1.305 120.976 122.820 -0.900 0.000 1.930 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 55 A C 2.264 179.702 177.584 -0.243 0.000 1.175 55 A CA 1.762 53.445 52.037 -0.589 0.000 0.627 55 A CB -0.450 18.296 19.000 -0.422 0.000 0.815 55 A HN 0.565 nan 8.150 nan 0.000 0.443 56 Q N -0.421 119.243 119.800 -0.227 0.000 2.079 56 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 56 Q C 2.137 178.090 176.000 -0.079 0.000 0.974 56 Q CA 1.701 57.433 55.803 -0.118 0.000 0.840 56 Q CB -0.125 28.550 28.738 -0.105 0.000 0.898 56 Q HN 0.499 nan 8.270 nan 0.000 0.430 57 V N 0.708 120.558 119.914 -0.108 0.000 2.427 57 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 57 V C 2.333 178.428 176.094 0.003 0.000 1.051 57 V CA 1.593 63.876 62.300 -0.029 0.000 1.048 57 V CB -0.952 30.864 31.823 -0.011 0.000 0.666 57 V HN 0.363 nan 8.190 nan 0.000 0.456 58 A N 0.118 122.922 122.820 -0.026 0.000 1.908 58 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 58 A C 2.448 180.056 177.584 0.040 0.000 1.181 58 A CA 2.085 54.145 52.037 0.038 0.000 0.627 58 A CB -0.596 18.455 19.000 0.086 0.000 0.818 58 A HN 0.418 nan 8.150 nan 0.000 0.445 59 R N -0.349 120.163 120.500 0.019 0.000 2.092 59 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 59 R C 2.264 178.579 176.300 0.025 0.000 1.119 59 R CA 1.840 57.954 56.100 0.023 0.000 0.970 59 R CB -0.343 29.964 30.300 0.011 0.000 0.864 59 R HN 0.750 nan 8.270 nan 0.000 0.440 60 Q N -0.055 119.761 119.800 0.026 0.000 2.079 60 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 60 Q C 2.255 178.279 176.000 0.041 0.000 0.974 60 Q CA 1.460 57.283 55.803 0.034 0.000 0.840 60 Q CB -0.066 28.699 28.738 0.045 0.000 0.898 60 Q HN 0.370 nan 8.270 nan 0.000 0.430 61 I N 0.788 121.388 120.570 0.050 0.000 2.226 61 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 61 I C 2.442 178.584 176.117 0.042 0.000 1.100 61 I CA 0.973 62.305 61.300 0.053 0.000 1.374 61 I CB -0.376 37.663 38.000 0.066 0.000 1.057 61 I HN 0.158 nan 8.210 nan 0.000 0.413 62 A N 0.517 123.360 122.820 0.039 0.000 1.883 62 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 62 A C 1.997 179.597 177.584 0.027 0.000 1.186 62 A CA 2.178 54.235 52.037 0.033 0.000 0.624 62 A CB -0.671 18.350 19.000 0.035 0.000 0.822 62 A HN 0.349 nan 8.150 nan 0.000 0.444 63 D N -0.243 120.172 120.400 0.025 0.000 2.104 63 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 63 D C 2.115 178.426 176.300 0.019 0.000 0.994 63 D CA 1.622 55.633 54.000 0.019 0.000 0.830 63 D CB -0.541 40.269 40.800 0.017 0.000 0.959 63 D HN 0.218 nan 8.370 nan 0.000 0.452 64 V N 0.758 120.685 119.914 0.022 0.000 2.343 64 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 64 V C 2.683 178.792 176.094 0.024 0.000 1.051 64 V CA 1.059 63.372 62.300 0.022 0.000 1.036 64 V CB -0.470 31.368 31.823 0.026 0.000 0.654 64 V HN 0.050 nan 8.190 nan 0.000 0.451 65 V N -0.269 119.661 119.914 0.027 0.000 2.295 65 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 65 V C 2.575 178.682 176.094 0.021 0.000 1.049 65 V CA 2.119 64.434 62.300 0.026 0.000 1.024 65 V CB -0.798 31.040 31.823 0.026 0.000 0.648 65 V HN 0.444 nan 8.190 nan 0.000 0.447 66 R N 0.324 120.835 120.500 0.019 0.000 2.119 66 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 66 R C 2.295 178.603 176.300 0.014 0.000 1.146 66 R CA 1.706 57.816 56.100 0.016 0.000 0.962 66 R CB -0.908 29.401 30.300 0.015 0.000 0.863 66 R HN 0.599 nan 8.270 nan 0.000 0.442 67 G N -1.269 107.540 108.800 0.014 0.000 2.708 67 G HA2 0.044 4.004 3.960 -0.000 0.000 0.210 67 G HA3 0.044 4.004 3.960 -0.000 0.000 0.210 67 G C 0.837 175.746 174.900 0.014 0.000 1.141 67 G CA 0.644 45.751 45.100 0.012 0.000 0.788 67 G HN 0.553 nan 8.290 nan 0.000 0.531 68 G N -1.637 107.174 108.800 0.018 0.000 2.144 68 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 68 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 68 G C 0.239 175.154 174.900 0.026 0.000 0.988 68 G CA -0.021 45.091 45.100 0.020 0.000 0.659 68 G HN 0.627 nan 8.290 nan 0.000 0.522 69 V N 0.997 120.928 119.914 0.030 0.000 2.715 69 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 69 V C 0.817 176.935 176.094 0.041 0.000 1.054 69 V CA 0.310 62.634 62.300 0.040 0.000 1.077 69 V CB 1.494 33.343 31.823 0.045 0.000 0.972 69 V HN 0.451 nan 8.190 nan 0.000 0.484 70 Q N 3.705 123.533 119.800 0.047 0.000 2.303 70 Q HA 0.562 4.902 4.340 -0.000 0.000 0.257 70 Q C -1.223 174.807 176.000 0.050 0.000 0.941 70 Q CA -0.354 55.477 55.803 0.046 0.000 0.931 70 Q CB 1.626 30.394 28.738 0.050 0.000 1.215 70 Q HN 0.563 nan 8.270 nan 0.000 0.437 71 I N 2.194 122.789 120.570 0.042 0.000 2.418 71 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 71 I C -0.621 175.513 176.117 0.028 0.000 1.008 71 I CA -0.242 61.083 61.300 0.043 0.000 1.104 71 I CB 1.960 39.986 38.000 0.042 0.000 1.264 71 I HN 0.579 nan 8.210 nan 0.000 0.438 72 A N 6.178 129.026 122.820 0.047 0.000 2.317 72 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 72 A C -0.799 176.823 177.584 0.064 0.000 1.178 72 A CA -0.562 51.484 52.037 0.015 0.000 0.817 72 A CB 1.102 20.174 19.000 0.119 0.000 1.189 72 A HN 0.425 nan 8.150 nan 0.000 0.489 73 V N 2.280 122.204 119.914 0.016 0.000 2.555 73 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 73 V C -0.409 175.751 176.094 0.109 0.000 1.038 73 V CA -0.566 61.773 62.300 0.065 0.000 0.887 73 V CB 1.667 33.516 31.823 0.043 0.000 0.991 73 V HN 0.644 nan 8.190 nan 0.000 0.434 74 V N 5.772 125.754 119.914 0.113 0.000 2.448 74 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 74 V C -0.332 175.769 176.094 0.010 0.000 1.025 74 V CA -0.330 62.029 62.300 0.098 0.000 0.859 74 V CB 1.766 33.648 31.823 0.098 0.000 0.988 74 V HN 0.685 nan 8.190 nan 0.000 0.431 75 I N 3.356 123.904 120.570 -0.038 0.000 2.603 75 I HA 0.649 4.819 4.170 -0.000 0.000 0.300 75 I C 0.968 177.005 176.117 -0.134 0.000 1.017 75 I CA -0.485 60.720 61.300 -0.158 0.000 1.098 75 I CB 1.958 39.773 38.000 -0.308 0.000 1.279 75 I HN 0.678 nan 8.210 nan 0.000 0.437 76 G N 2.155 110.856 108.800 -0.164 0.000 2.535 76 G HA2 0.468 4.428 3.960 -0.000 0.000 0.282 76 G HA3 0.468 4.428 3.960 -0.000 0.000 0.282 76 G C 0.536 175.396 174.900 -0.067 0.000 1.350 76 G CA -0.071 44.976 45.100 -0.089 0.000 1.039 76 G HN 0.858 nan 8.290 nan 0.000 0.509 77 G N -1.825 106.978 108.800 0.005 0.000 4.008 77 G HA2 0.367 4.327 3.960 -0.000 0.000 0.278 77 G HA3 0.367 4.327 3.960 -0.000 0.000 0.278 77 G C 1.171 176.131 174.900 0.100 0.000 1.021 77 G CA 1.067 46.225 45.100 0.096 0.000 0.833 77 G HN 0.975 nan 8.290 nan 0.000 0.454 78 G N 2.252 111.066 108.800 0.024 0.000 2.462 78 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 78 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 78 G C 1.618 176.468 174.900 -0.083 0.000 1.121 78 G CA 1.323 46.417 45.100 -0.011 0.000 0.758 78 G HN 0.528 nan 8.290 nan 0.000 0.559 79 N N 0.016 118.638 118.700 -0.131 0.000 2.453 79 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 79 N C 1.308 176.427 175.510 -0.652 0.000 1.041 79 N CA 1.019 53.861 53.050 -0.347 0.000 0.900 79 N CB -0.374 37.894 38.487 -0.366 0.000 0.961 79 N HN 0.437 nan 8.380 nan 0.000 0.443 80 F N -0.686 119.114 119.950 -0.251 0.000 2.444 80 F HA 0.417 4.944 4.527 -0.000 0.000 0.263 80 F C 0.052 175.228 175.800 -1.041 0.000 0.912 80 F CA -0.295 57.342 58.000 -0.605 0.000 1.122 80 F CB 0.195 38.959 39.000 -0.393 0.000 1.246 80 F HN -0.225 nan 8.300 nan 0.000 0.752 81 F N 0.176 120.255 119.950 0.215 0.000 2.596 81 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 81 F C -0.411 175.421 175.800 0.053 0.000 1.116 81 F CA -1.442 56.614 58.000 0.094 0.000 0.957 81 F CB 1.329 40.370 39.000 0.069 0.000 1.250 81 F HN -0.307 nan 8.300 nan 0.000 0.444 82 R N 0.737 121.354 120.500 0.196 0.000 2.607 82 R HA 0.923 5.263 4.340 -0.000 0.000 0.261 82 R C 0.136 176.516 176.300 0.133 0.000 1.051 82 R CA -0.829 55.340 56.100 0.115 0.000 1.110 82 R CB 1.483 31.816 30.300 0.054 0.000 1.158 82 R HN 0.941 nan 8.270 nan 0.000 0.543 83 G N -1.375 107.447 108.800 0.037 0.000 2.623 83 G HA2 0.343 4.303 3.960 -0.000 0.000 0.085 83 G HA3 0.343 4.303 3.960 -0.000 0.000 0.085 83 G C -0.221 174.622 174.900 -0.096 0.000 1.116 83 G CA 0.510 45.591 45.100 -0.031 0.000 1.200 83 G HN 0.813 nan 8.290 nan 0.000 0.556 84 A N -1.154 121.604 122.820 -0.103 0.000 1.255 84 A HA -0.350 3.970 4.320 -0.000 0.000 0.250 84 A C 1.895 179.467 177.584 -0.020 0.000 0.983 84 A CA 2.776 54.780 52.037 -0.055 0.000 1.095 84 A CB -1.860 17.116 19.000 -0.040 0.000 1.471 84 A HN 1.324 nan 8.150 nan 0.000 0.723 85 Q N -0.346 119.455 119.800 0.001 0.000 1.967 85 Q HA 0.077 4.416 4.340 -0.000 0.000 0.202 85 Q C 2.192 178.203 176.000 0.019 0.000 0.985 85 Q CA 2.160 57.976 55.803 0.021 0.000 0.839 85 Q CB -0.242 28.525 28.738 0.049 0.000 0.906 85 Q HN 0.809 nan 8.270 nan 0.000 0.423 86 L N 0.344 121.582 121.223 0.024 0.000 2.191 86 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 86 L C 2.580 179.439 176.870 -0.017 0.000 1.103 86 L CA 1.153 56.000 54.840 0.010 0.000 0.769 86 L CB -0.548 41.505 42.059 -0.011 0.000 0.908 86 L HN 0.440 nan 8.230 nan 0.000 0.438 87 Q N 0.366 120.145 119.800 -0.034 0.000 2.045 87 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 87 Q C 2.222 178.215 176.000 -0.012 0.000 0.991 87 Q CA 1.980 57.763 55.803 -0.034 0.000 0.851 87 Q CB -0.055 28.656 28.738 -0.046 0.000 0.911 87 Q HN 0.532 nan 8.270 nan 0.000 0.418 88 Q N 0.117 119.914 119.800 -0.005 0.000 2.152 88 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 88 Q C 2.100 178.102 176.000 0.004 0.000 0.985 88 Q CA 1.415 57.219 55.803 0.002 0.000 0.863 88 Q CB -0.164 28.577 28.738 0.004 0.000 0.904 88 Q HN 0.451 nan 8.270 nan 0.000 0.422 89 L N -1.388 119.838 121.223 0.005 0.000 2.552 89 L HA 0.010 4.350 4.340 -0.000 0.000 0.227 89 L C 0.990 177.863 176.870 0.005 0.000 1.146 89 L CA 1.050 55.896 54.840 0.009 0.000 0.858 89 L CB 0.070 42.140 42.059 0.019 0.000 0.969 89 L HN 0.424 nan 8.230 nan 0.000 0.451 90 G N -1.192 107.608 108.800 -0.000 0.000 2.380 90 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.197 90 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.197 90 G C 0.355 175.250 174.900 -0.008 0.000 1.001 90 G CA -0.010 45.088 45.100 -0.002 0.000 0.668 90 G HN 0.178 nan 8.290 nan 0.000 0.483 91 M N 1.445 121.036 119.600 -0.015 0.000 2.226 91 M HA 0.320 4.800 4.480 -0.000 0.000 0.324 91 M C 0.401 176.681 176.300 -0.033 0.000 1.112 91 M CA 0.018 55.301 55.300 -0.028 0.000 1.176 91 M CB 0.394 32.967 32.600 -0.045 0.000 1.430 91 M HN 0.015 nan 8.290 nan 0.000 0.462 92 E N 1.402 121.582 120.200 -0.034 0.000 2.324 92 E HA -0.025 4.325 4.350 -0.000 0.000 0.271 92 E C 0.569 177.129 176.600 -0.068 0.000 1.028 92 E CA 0.077 56.459 56.400 -0.031 0.000 0.890 92 E CB 0.981 30.672 29.700 -0.014 0.000 1.004 92 E HN 0.446 nan 8.360 nan 0.000 0.431 93 R N 2.708 123.157 120.500 -0.085 0.000 2.097 93 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 93 R C 1.872 178.005 176.300 -0.278 0.000 1.135 93 R CA 2.529 58.510 56.100 -0.197 0.000 0.934 93 R CB -1.000 29.155 30.300 -0.240 0.000 0.846 93 R HN 0.489 nan 8.270 nan 0.000 0.431 94 T N 0.602 115.027 114.554 -0.216 0.000 2.665 94 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 94 T C 1.827 176.437 174.700 -0.150 0.000 1.035 94 T CA 1.723 63.693 62.100 -0.218 0.000 1.151 94 T CB -0.277 68.590 68.868 -0.002 0.000 0.862 94 T HN 0.296 nan 8.240 nan 0.000 0.438 95 R N 0.494 120.990 120.500 -0.007 0.000 2.083 95 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 95 R C 2.700 178.970 176.300 -0.050 0.000 1.137 95 R CA 1.754 57.888 56.100 0.057 0.000 0.951 95 R CB -0.325 29.975 30.300 0.001 0.000 0.851 95 R HN 0.293 nan 8.270 nan 0.000 0.434 96 S N 0.723 116.342 115.700 -0.136 0.000 2.402 96 S HA -0.103 4.366 4.470 -0.000 0.000 0.229 96 S C 1.224 175.712 174.600 -0.187 0.000 1.021 96 S CA 1.144 59.236 58.200 -0.179 0.000 0.974 96 S CB -0.175 62.934 63.200 -0.151 0.000 0.800 96 S HN 0.356 nan 8.310 nan 0.000 0.484 97 D N 0.525 120.764 120.400 -0.269 0.000 2.144 97 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 97 D C 1.573 177.710 176.300 -0.273 0.000 0.978 97 D CA 1.085 54.891 54.000 -0.324 0.000 0.833 97 D CB -0.250 40.235 40.800 -0.525 0.000 0.961 97 D HN 0.513 nan 8.370 nan 0.000 0.470 98 Y N 0.377 120.627 120.300 -0.083 0.000 2.242 98 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 98 Y C 2.621 178.481 175.900 -0.066 0.000 1.137 98 Y CA 0.520 58.584 58.100 -0.061 0.000 1.181 98 Y CB -0.159 38.265 38.460 -0.061 0.000 0.989 98 Y HN -0.095 nan 8.280 nan 0.000 0.527 99 M N -0.509 119.089 119.600 -0.002 0.000 2.086 99 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 99 M C 2.576 178.946 176.300 0.115 0.000 1.067 99 M CA 1.818 57.056 55.300 -0.103 0.000 1.116 99 M CB -0.947 31.312 32.600 -0.569 0.000 1.348 99 M HN 0.404 nan 8.290 nan 0.000 0.407 100 G N 0.335 109.207 108.800 0.121 0.000 2.440 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 100 G C 1.521 176.495 174.900 0.123 0.000 1.154 100 G CA 0.872 46.091 45.100 0.199 0.000 0.767 100 G HN 0.365 nan 8.290 nan 0.000 0.552 101 M N -0.160 119.484 119.600 0.074 0.000 2.175 101 M HA 0.090 4.570 4.480 -0.000 0.000 0.264 101 M C 2.562 178.898 176.300 0.060 0.000 1.063 101 M CA 0.909 56.251 55.300 0.069 0.000 1.119 101 M CB -0.345 32.313 32.600 0.097 0.000 1.377 101 M HN 0.149 nan 8.290 nan 0.000 0.415 102 L N -0.467 120.794 121.223 0.064 0.000 2.046 102 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 102 L C 2.717 179.546 176.870 -0.069 0.000 1.077 102 L CA 1.339 56.185 54.840 0.010 0.000 0.747 102 L CB -1.330 40.737 42.059 0.012 0.000 0.896 102 L HN 0.402 nan 8.230 nan 0.000 0.432 103 G N -0.174 108.600 108.800 -0.043 0.000 2.440 103 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 103 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 103 G C 1.684 176.525 174.900 -0.098 0.000 1.154 103 G CA 1.457 46.425 45.100 -0.221 0.000 0.767 103 G HN 0.469 nan 8.290 nan 0.000 0.552 104 T N -1.211 113.348 114.554 0.009 0.000 3.007 104 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 104 T C 2.175 176.872 174.700 -0.004 0.000 1.107 104 T CA 1.307 63.411 62.100 0.007 0.000 1.118 104 T CB -0.082 68.792 68.868 0.009 0.000 0.889 104 T HN 0.049 nan 8.240 nan 0.000 0.506 105 V N 1.489 121.392 119.914 -0.019 0.000 2.535 105 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 105 V C 2.791 178.879 176.094 -0.010 0.000 1.045 105 V CA 1.108 63.404 62.300 -0.005 0.000 1.058 105 V CB -0.597 31.223 31.823 -0.004 0.000 0.689 105 V HN 0.405 nan 8.190 nan 0.000 0.461 106 M N 0.633 120.186 119.600 -0.078 0.000 2.082 106 M HA -0.210 4.270 4.480 -0.000 0.000 0.258 106 M C 2.146 178.517 176.300 0.117 0.000 1.071 106 M CA 1.882 57.148 55.300 -0.056 0.000 1.103 106 M CB -1.506 30.899 32.600 -0.324 0.000 1.307 106 M HN 0.380 nan 8.290 nan 0.000 0.409 107 N N 0.637 119.439 118.700 0.169 0.000 2.104 107 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 107 N C 1.887 177.540 175.510 0.239 0.000 1.024 107 N CA 1.542 54.757 53.050 0.276 0.000 0.853 107 N CB -0.483 37.999 38.487 -0.009 0.000 1.008 107 N HN 0.300 nan 8.380 nan 0.000 0.424 108 S N 1.006 116.771 115.700 0.107 0.000 2.382 108 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 108 S C 2.108 176.775 174.600 0.112 0.000 1.027 108 S CA 0.614 58.870 58.200 0.093 0.000 0.991 108 S CB -0.152 63.077 63.200 0.047 0.000 0.823 108 S HN 0.255 nan 8.310 nan 0.000 0.469 109 L N 0.885 122.169 121.223 0.102 0.000 2.109 109 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 109 L C 2.784 179.729 176.870 0.125 0.000 1.086 109 L CA 1.025 55.916 54.840 0.084 0.000 0.760 109 L CB -0.720 41.372 42.059 0.055 0.000 0.910 109 L HN 0.306 nan 8.230 nan 0.000 0.437 110 A N 0.311 123.252 122.820 0.202 0.000 1.865 110 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 110 A C 2.215 180.020 177.584 0.369 0.000 1.191 110 A CA 1.842 54.049 52.037 0.283 0.000 0.623 110 A CB -0.852 18.362 19.000 0.357 0.000 0.826 110 A HN 0.313 nan 8.150 nan 0.000 0.444 111 L N -0.037 121.406 121.223 0.366 0.000 2.127 111 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 111 L C 2.588 179.597 176.870 0.231 0.000 1.089 111 L CA 2.661 57.700 54.840 0.332 0.000 0.757 111 L CB -0.646 41.622 42.059 0.349 0.000 0.899 111 L HN 0.663 nan 8.230 nan 0.000 0.434 112 Q N -0.833 119.058 119.800 0.152 0.000 2.050 112 Q HA -0.286 4.054 4.340 -0.000 0.000 0.202 112 Q C 1.953 177.979 176.000 0.043 0.000 0.980 112 Q CA 2.258 58.104 55.803 0.072 0.000 0.840 112 Q CB -0.239 28.520 28.738 0.034 0.000 0.898 112 Q HN 0.660 nan 8.270 nan 0.000 0.424 113 D N -0.999 119.410 120.400 0.014 0.000 2.117 113 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 113 D C 1.410 177.601 176.300 -0.182 0.000 0.987 113 D CA 1.345 55.270 54.000 -0.125 0.000 0.829 113 D CB -0.088 40.571 40.800 -0.234 0.000 0.961 113 D HN 0.320 nan 8.370 nan 0.000 0.460 114 F N 0.095 120.049 119.950 0.007 0.000 2.113 114 F HA -0.012 4.515 4.527 0.000 0.000 0.297 114 F C 2.208 178.008 175.800 0.001 0.000 1.103 114 F CA 0.587 58.586 58.000 -0.003 0.000 1.248 114 F CB -0.308 38.682 39.000 -0.016 0.000 0.999 114 F HN -0.025 nan 8.300 nan 0.000 0.475 115 L N -0.179 121.153 121.223 0.181 0.000 2.127 115 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 115 L C 2.269 179.170 176.870 0.052 0.000 1.089 115 L CA 1.427 56.327 54.840 0.100 0.000 0.757 115 L CB -0.538 41.567 42.059 0.076 0.000 0.899 115 L HN 0.215 nan 8.230 nan 0.000 0.434 116 E N -0.122 120.093 120.200 0.025 0.000 2.046 116 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 116 E C 2.112 178.709 176.600 -0.006 0.000 0.982 116 E CA 0.965 57.362 56.400 -0.004 0.000 0.800 116 E CB 0.067 29.749 29.700 -0.029 0.000 0.756 116 E HN 0.272 nan 8.360 nan 0.000 0.449 117 K N 0.776 121.166 120.400 -0.016 0.000 2.360 117 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 117 K C 1.481 178.097 176.600 0.026 0.000 1.046 117 K CA 0.783 57.064 56.287 -0.011 0.000 0.945 117 K CB 0.183 32.657 32.500 -0.043 0.000 0.750 117 K HN 0.022 nan 8.250 nan 0.000 0.464 118 E N -0.629 119.599 120.200 0.046 0.000 2.502 118 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 118 E C 0.781 177.398 176.600 0.027 0.000 1.062 118 E CA 0.658 57.084 56.400 0.044 0.000 0.867 118 E CB 0.470 30.204 29.700 0.057 0.000 0.888 118 E HN 0.431 nan 8.360 nan 0.000 0.510 119 G N 1.565 110.375 108.800 0.017 0.000 2.136 119 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 119 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 119 G C 0.162 175.069 174.900 0.011 0.000 0.989 119 G CA -0.129 44.977 45.100 0.011 0.000 0.682 119 G HN 0.175 nan 8.290 nan 0.000 0.522 120 I N 1.304 121.882 120.570 0.013 0.000 2.339 120 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 120 I C 0.848 176.965 176.117 -0.000 0.000 0.994 120 I CA -1.092 60.215 61.300 0.011 0.000 1.191 120 I CB 1.497 39.509 38.000 0.020 0.000 1.343 120 I HN -0.123 nan 8.210 nan 0.000 0.458 121 V N 6.837 126.747 119.914 -0.007 0.000 2.521 121 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 121 V C 0.495 176.563 176.094 -0.043 0.000 1.034 121 V CA 0.252 62.538 62.300 -0.023 0.000 1.045 121 V CB 0.833 32.645 31.823 -0.018 0.000 0.974 121 V HN 0.819 nan 8.190 nan 0.000 0.480 122 T N 6.122 120.639 114.554 -0.062 0.000 2.886 122 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 122 T C -0.560 174.059 174.700 -0.136 0.000 1.012 122 T CA -0.853 61.197 62.100 -0.085 0.000 0.982 122 T CB 1.612 70.456 68.868 -0.040 0.000 1.018 122 T HN 0.466 nan 8.240 nan 0.000 0.451 123 R N 1.754 122.126 120.500 -0.214 0.000 2.599 123 R HA 0.645 4.984 4.340 -0.000 0.000 0.295 123 R C -1.165 175.020 176.300 -0.192 0.000 0.963 123 R CA -0.804 55.138 56.100 -0.264 0.000 0.883 123 R CB 1.947 31.895 30.300 -0.586 0.000 1.171 123 R HN 0.437 nan 8.270 nan 0.000 0.450 124 V N 3.862 123.710 119.914 -0.110 0.000 2.370 124 V HA 0.305 4.425 4.120 -0.000 0.000 0.279 124 V C 0.093 176.186 176.094 -0.001 0.000 1.029 124 V CA -0.602 61.664 62.300 -0.057 0.000 0.870 124 V CB 1.532 33.347 31.823 -0.013 0.000 0.984 124 V HN 0.518 nan 8.190 nan 0.000 0.451 125 Q N 2.953 122.782 119.800 0.047 0.000 2.333 125 Q HA 0.460 4.800 4.340 -0.000 0.000 0.265 125 Q C -0.126 176.022 176.000 0.246 0.000 0.989 125 Q CA -0.481 55.439 55.803 0.195 0.000 0.842 125 Q CB 2.163 31.117 28.738 0.361 0.000 1.262 125 Q HN 0.883 nan 8.270 nan 0.000 0.451 126 T N -1.591 113.073 114.554 0.183 0.000 2.837 126 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 126 T C 1.009 175.791 174.700 0.138 0.000 0.984 126 T CA -0.386 61.796 62.100 0.137 0.000 1.049 126 T CB 1.690 70.609 68.868 0.085 0.000 0.947 126 T HN 0.570 nan 8.240 nan 0.000 0.472 127 A N 3.433 126.289 122.820 0.061 0.000 1.933 127 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 127 A C 1.109 178.729 177.584 0.059 0.000 1.175 127 A CA 0.638 52.675 52.037 -0.000 0.000 0.628 127 A CB -0.693 18.242 19.000 -0.107 0.000 0.814 127 A HN 0.875 nan 8.150 nan 0.000 0.444 128 I N 1.753 122.359 120.570 0.060 0.000 2.301 128 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 128 I C -0.175 175.973 176.117 0.051 0.000 1.046 128 I CA -0.318 61.013 61.300 0.052 0.000 1.282 128 I CB 1.120 39.144 38.000 0.040 0.000 1.409 128 I HN -0.023 nan 8.210 nan 0.000 0.484 129 T N 7.927 122.513 114.554 0.053 0.000 2.871 129 T HA 0.105 4.455 4.350 -0.000 0.000 0.296 129 T C 0.365 175.082 174.700 0.029 0.000 0.998 129 T CA 0.452 62.583 62.100 0.051 0.000 1.162 129 T CB 0.087 68.983 68.868 0.045 0.000 0.947 129 T HN 0.475 nan 8.240 nan 0.000 0.536 130 M N 3.192 122.810 119.600 0.031 0.000 2.952 130 M HA 0.261 4.741 4.480 -0.000 0.000 0.259 130 M C 1.693 178.004 176.300 0.019 0.000 1.306 130 M CA -0.601 54.709 55.300 0.017 0.000 0.626 130 M CB 0.771 33.381 32.600 0.017 0.000 1.423 130 M HN 0.882 nan 8.290 nan 0.000 0.459 131 G N 0.978 109.789 108.800 0.018 0.000 2.808 131 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.225 131 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.225 131 G C 1.092 176.002 174.900 0.017 0.000 1.210 131 G CA 1.693 46.804 45.100 0.019 0.000 0.777 131 G HN 0.534 nan 8.290 nan 0.000 0.640 132 Q N -0.303 119.503 119.800 0.011 0.000 2.170 132 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 132 Q C 2.798 178.803 176.000 0.009 0.000 0.976 132 Q CA 1.356 57.164 55.803 0.008 0.000 0.858 132 Q CB -0.264 28.477 28.738 0.004 0.000 0.907 132 Q HN 0.450 nan 8.270 nan 0.000 0.433 133 V N -1.006 118.914 119.914 0.011 0.000 2.649 133 V HA 0.182 4.302 4.120 -0.000 0.000 0.248 133 V C 0.764 176.867 176.094 0.014 0.000 1.054 133 V CA 1.067 63.373 62.300 0.010 0.000 1.073 133 V CB -0.283 31.546 31.823 0.009 0.000 0.699 133 V HN 0.369 nan 8.190 nan 0.000 0.463 134 A N -1.043 121.790 122.820 0.021 0.000 2.506 134 A HA 0.578 4.898 4.320 -0.000 0.000 0.305 134 A C -1.157 176.451 177.584 0.040 0.000 1.166 134 A CA -0.696 51.356 52.037 0.026 0.000 0.638 134 A CB 0.666 19.685 19.000 0.031 0.000 1.336 134 A HN 0.186 nan 8.150 nan 0.000 0.493 135 E N 0.682 120.913 120.200 0.052 0.000 2.319 135 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 135 E C -2.362 174.301 176.600 0.106 0.000 1.050 135 E CA -1.633 54.813 56.400 0.076 0.000 0.878 135 E CB 0.736 30.493 29.700 0.094 0.000 1.066 135 E HN 0.363 nan 8.360 nan 0.000 0.406 136 P HA -0.065 nan 4.420 nan 0.000 0.274 136 P C -1.005 176.417 177.300 0.204 0.000 1.256 136 P CA -0.165 63.016 63.100 0.134 0.000 0.795 136 P CB 0.263 32.019 31.700 0.094 0.000 1.038 137 Y N 1.593 121.952 120.300 0.098 0.000 2.624 137 Y HA 0.289 4.839 4.550 0.000 0.000 0.354 137 Y C -0.981 174.977 175.900 0.096 0.000 1.051 137 Y CA -0.054 58.120 58.100 0.124 0.000 1.377 137 Y CB -0.687 37.823 38.460 0.084 0.000 1.168 137 Y HN 0.040 nan 8.280 nan 0.000 0.525 138 L N 10.659 131.747 121.223 -0.224 0.000 2.454 138 L HA 0.344 4.684 4.340 -0.000 0.000 0.258 138 L C -1.740 174.958 176.870 -0.287 0.000 1.025 138 L CA -2.443 52.235 54.840 -0.270 0.000 0.901 138 L CB 1.584 43.590 42.059 -0.088 0.000 1.210 138 L HN 0.427 nan 8.230 nan 0.000 0.457 139 P HA -0.113 nan 4.420 nan 0.000 0.216 139 P C 1.695 178.948 177.300 -0.078 0.000 1.153 139 P CA 1.155 64.106 63.100 -0.248 0.000 0.848 139 P CB 0.705 32.221 31.700 -0.305 0.000 0.787 140 L N -0.670 120.491 121.223 -0.104 0.000 2.083 140 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 140 L C 3.071 179.891 176.870 -0.083 0.000 1.083 140 L CA 1.369 56.168 54.840 -0.070 0.000 0.752 140 L CB -0.726 41.291 42.059 -0.070 0.000 0.899 140 L HN -0.070 nan 8.230 nan 0.000 0.433 141 R N 0.248 120.682 120.500 -0.110 0.000 2.115 141 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 141 R C 2.369 178.535 176.300 -0.224 0.000 1.100 141 R CA 1.159 57.144 56.100 -0.193 0.000 0.980 141 R CB -0.151 30.056 30.300 -0.154 0.000 0.875 141 R HN 0.319 nan 8.270 nan 0.000 0.445 142 A N 0.073 122.900 122.820 0.012 0.000 1.933 142 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 142 A C 2.183 179.835 177.584 0.112 0.000 1.175 142 A CA 1.484 53.628 52.037 0.178 0.000 0.628 142 A CB -0.467 18.733 19.000 0.333 0.000 0.814 142 A HN 0.214 nan 8.150 nan 0.000 0.444 143 V N -0.032 119.918 119.914 0.060 0.000 2.358 143 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 143 V C 2.727 178.822 176.094 0.002 0.000 1.047 143 V CA 1.876 64.203 62.300 0.044 0.000 1.035 143 V CB -0.765 31.075 31.823 0.028 0.000 0.658 143 V HN 0.427 nan 8.190 nan 0.000 0.452 144 R N -0.548 119.910 120.500 -0.070 0.000 2.091 144 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 144 R C 2.219 178.480 176.300 -0.065 0.000 1.136 144 R CA 1.487 57.527 56.100 -0.100 0.000 0.959 144 R CB -0.995 29.196 30.300 -0.183 0.000 0.856 144 R HN 0.604 nan 8.270 nan 0.000 0.437 145 H N 0.762 119.832 119.070 0.000 0.000 2.290 145 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 145 H C 2.278 177.603 175.328 -0.005 0.000 1.087 145 H CA 1.391 57.434 56.048 -0.009 0.000 1.291 145 H CB -0.429 29.319 29.762 -0.024 0.000 1.369 145 H HN 0.122 nan 8.280 nan 0.000 0.492 146 L N 0.605 121.905 121.223 0.128 0.000 2.012 146 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 146 L C 2.386 179.289 176.870 0.055 0.000 1.073 146 L CA 1.425 56.310 54.840 0.076 0.000 0.748 146 L CB -0.444 41.657 42.059 0.069 0.000 0.891 146 L HN 0.295 nan 8.230 nan 0.000 0.431 147 E N 0.047 120.273 120.200 0.043 0.000 2.265 147 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 147 E C 1.688 178.305 176.600 0.029 0.000 0.996 147 E CA 0.825 57.242 56.400 0.028 0.000 0.832 147 E CB 0.069 29.778 29.700 0.014 0.000 0.756 147 E HN 0.444 nan 8.360 nan 0.000 0.491 148 K N -0.621 119.804 120.400 0.041 0.000 2.404 148 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 148 K C 0.787 177.411 176.600 0.040 0.000 1.023 148 K CA 0.415 56.727 56.287 0.041 0.000 1.094 148 K CB 0.864 33.399 32.500 0.058 0.000 0.841 148 K HN 0.176 nan 8.250 nan 0.000 0.523 149 G N 2.449 111.273 108.800 0.039 0.000 2.137 149 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 149 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 149 G C -0.416 174.499 174.900 0.026 0.000 1.002 149 G CA -0.242 44.876 45.100 0.031 0.000 0.702 149 G HN 0.228 nan 8.290 nan 0.000 0.515 150 R N -0.275 120.245 120.500 0.033 0.000 2.474 150 R HA 0.605 4.945 4.340 -0.000 0.000 0.295 150 R C 0.137 176.431 176.300 -0.010 0.000 0.980 150 R CA -0.827 55.276 56.100 0.005 0.000 0.934 150 R CB 1.992 32.289 30.300 -0.006 0.000 1.101 150 R HN 0.061 nan 8.270 nan 0.000 0.469 151 V N 2.779 122.673 119.914 -0.032 0.000 2.686 151 V HA 0.126 4.246 4.120 -0.000 0.000 0.295 151 V C 0.165 176.191 176.094 -0.114 0.000 1.055 151 V CA -0.267 62.005 62.300 -0.047 0.000 1.050 151 V CB 1.609 33.419 31.823 -0.023 0.000 0.984 151 V HN 0.452 nan 8.190 nan 0.000 0.482 152 V N 6.120 125.937 119.914 -0.162 0.000 2.448 152 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 152 V C -0.228 175.635 176.094 -0.385 0.000 1.025 152 V CA -0.461 61.655 62.300 -0.307 0.000 0.859 152 V CB 1.653 33.236 31.823 -0.401 0.000 0.988 152 V HN 0.623 nan 8.190 nan 0.000 0.431 153 I N 4.888 125.276 120.570 -0.302 0.000 2.330 153 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 153 I C -0.865 175.139 176.117 -0.187 0.000 1.001 153 I CA -0.230 60.956 61.300 -0.190 0.000 1.193 153 I CB 1.043 39.011 38.000 -0.053 0.000 1.345 153 I HN 0.414 nan 8.210 nan 0.000 0.461 154 F N 4.741 124.715 119.950 0.039 0.000 2.413 154 F HA 0.488 5.015 4.527 0.000 0.000 0.359 154 F C 1.048 176.844 175.800 -0.006 0.000 1.122 154 F CA -0.387 57.630 58.000 0.028 0.000 1.160 154 F CB 0.929 39.935 39.000 0.010 0.000 1.146 154 F HN 0.405 nan 8.300 nan 0.000 0.514 155 G N 1.184 110.086 108.800 0.170 0.000 2.667 155 G HA2 0.547 4.507 3.960 -0.000 0.000 0.310 155 G HA3 0.547 4.507 3.960 -0.000 0.000 0.310 155 G C 0.142 175.079 174.900 0.063 0.000 1.259 155 G CA -0.526 44.626 45.100 0.087 0.000 1.019 155 G HN 1.107 nan 8.290 nan 0.000 0.496 156 A N -1.846 121.000 122.820 0.042 0.000 2.847 156 A HA 0.239 4.559 4.320 -0.000 0.000 0.263 156 A C 2.195 179.791 177.584 0.021 0.000 1.391 156 A CA 1.713 53.775 52.037 0.042 0.000 0.866 156 A CB -1.586 17.445 19.000 0.052 0.000 1.057 156 A HN 3.032 nan 8.150 nan 0.000 0.673 157 G N -1.666 107.135 108.800 0.002 0.000 2.574 157 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 157 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 157 G C 0.761 175.597 174.900 -0.107 0.000 1.212 157 G CA 0.882 45.963 45.100 -0.032 0.000 0.979 157 G HN 1.225 nan 8.290 nan 0.000 0.557 158 M N 1.500 121.030 119.600 -0.118 0.000 2.495 158 M HA 0.342 4.822 4.480 -0.000 0.000 0.237 158 M C 1.961 178.217 176.300 -0.074 0.000 1.131 158 M CA 1.223 56.412 55.300 -0.184 0.000 1.032 158 M CB 0.432 32.898 32.600 -0.224 0.000 1.513 158 M HN 2.096 nan 8.290 nan 0.000 0.488 159 G N 1.750 110.557 108.800 0.013 0.000 2.159 159 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 159 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 159 G C -0.110 174.892 174.900 0.170 0.000 0.977 159 G CA -0.212 44.955 45.100 0.110 0.000 0.652 159 G HN 0.415 nan 8.290 nan 0.000 0.531 160 L N 1.168 122.472 121.223 0.136 0.000 2.316 160 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 160 L C -2.061 174.889 176.870 0.134 0.000 1.006 160 L CA -2.307 52.654 54.840 0.202 0.000 0.836 160 L CB 1.983 44.261 42.059 0.365 0.000 1.221 160 L HN -0.151 nan 8.230 nan 0.000 0.418 161 P HA 0.032 nan 4.420 nan 0.000 0.270 161 P C -0.501 176.724 177.300 -0.126 0.000 1.227 161 P CA 0.201 63.153 63.100 -0.247 0.000 0.788 161 P CB 0.148 31.644 31.700 -0.340 0.000 0.926 162 Y N -3.923 116.227 120.300 -0.249 0.000 4.881 162 Y HA -0.240 4.310 4.550 0.000 0.000 0.241 162 Y C 0.295 175.923 175.900 -0.453 0.000 0.985 162 Y CA 0.522 58.421 58.100 -0.335 0.000 1.976 162 Y CB -2.659 35.567 38.460 -0.391 0.000 1.528 162 Y HN 0.205 nan 8.280 nan 0.000 0.581 163 F N -0.412 119.548 119.950 0.017 0.000 2.556 163 F HA 0.632 5.159 4.527 0.000 0.000 0.327 163 F C 0.643 176.425 175.800 -0.029 0.000 1.059 163 F CA -0.517 57.484 58.000 0.002 0.000 0.953 163 F CB 1.724 40.720 39.000 -0.008 0.000 1.227 163 F HN -0.104 nan 8.300 nan 0.000 0.478 164 S N -0.795 115.040 115.700 0.225 0.000 2.739 164 S HA 0.344 4.814 4.470 -0.000 0.000 0.306 164 S C 0.379 175.018 174.600 0.064 0.000 1.115 164 S CA -0.506 57.755 58.200 0.101 0.000 0.985 164 S CB 1.517 64.766 63.200 0.083 0.000 1.133 164 S HN 0.586 nan 8.310 nan 0.000 0.541 165 T N 1.209 115.781 114.554 0.030 0.000 2.915 165 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 165 T C 0.803 175.505 174.700 0.003 0.000 1.071 165 T CA 1.661 63.764 62.100 0.006 0.000 1.132 165 T CB -0.629 68.237 68.868 -0.003 0.000 0.878 165 T HN 0.643 nan 8.240 nan 0.000 0.479 166 D N 1.077 121.489 120.400 0.021 0.000 2.144 166 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 166 D C 2.308 178.618 176.300 0.017 0.000 0.984 166 D CA 1.190 55.208 54.000 0.029 0.000 0.834 166 D CB -0.488 40.345 40.800 0.054 0.000 0.955 166 D HN 0.340 nan 8.370 nan 0.000 0.465 167 T N -0.340 114.223 114.554 0.015 0.000 2.857 167 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 167 T C 1.990 176.616 174.700 -0.123 0.000 1.048 167 T CA 1.428 63.504 62.100 -0.040 0.000 1.139 167 T CB -0.522 68.338 68.868 -0.014 0.000 0.874 167 T HN 0.123 nan 8.240 nan 0.000 0.455 168 T N 2.377 116.862 114.554 -0.115 0.000 2.635 168 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 168 T C 2.433 177.056 174.700 -0.128 0.000 1.040 168 T CA 1.394 63.402 62.100 -0.153 0.000 1.156 168 T CB -0.695 68.108 68.868 -0.109 0.000 0.863 168 T HN 0.458 nan 8.240 nan 0.000 0.430 169 A N 1.448 124.232 122.820 -0.060 0.000 1.908 169 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 169 A C 2.636 180.195 177.584 -0.040 0.000 1.181 169 A CA 2.132 54.155 52.037 -0.023 0.000 0.627 169 A CB -1.186 17.819 19.000 0.009 0.000 0.818 169 A HN 0.544 nan 8.150 nan 0.000 0.445 170 A N -1.379 121.410 122.820 -0.051 0.000 1.841 170 A HA -0.203 4.116 4.320 -0.000 0.000 0.214 170 A C 2.216 179.747 177.584 -0.089 0.000 1.195 170 A CA 1.768 53.770 52.037 -0.058 0.000 0.611 170 A CB -0.670 18.297 19.000 -0.055 0.000 0.835 170 A HN 0.508 nan 8.150 nan 0.000 0.443 171 Q N -0.450 119.271 119.800 -0.132 0.000 2.077 171 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 171 Q C 2.270 178.180 176.000 -0.150 0.000 0.989 171 Q CA 1.701 57.410 55.803 -0.157 0.000 0.853 171 Q CB -0.272 28.332 28.738 -0.224 0.000 0.907 171 Q HN 0.531 nan 8.270 nan 0.000 0.418 172 R N -0.226 120.158 120.500 -0.193 0.000 2.075 172 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 172 R C 2.266 178.514 176.300 -0.087 0.000 1.126 172 R CA 1.057 57.010 56.100 -0.245 0.000 0.963 172 R CB -1.033 29.015 30.300 -0.419 0.000 0.858 172 R HN 0.336 nan 8.270 nan 0.000 0.435 173 A N 1.944 124.743 122.820 -0.035 0.000 1.903 173 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 173 A C 2.187 179.764 177.584 -0.011 0.000 1.191 173 A CA 1.443 53.480 52.037 0.000 0.000 0.638 173 A CB -0.583 18.409 19.000 -0.013 0.000 0.823 173 A HN 0.095 nan 8.150 nan 0.000 0.451 174 L N -0.159 121.042 121.223 -0.037 0.000 1.970 174 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 174 L C 2.575 179.433 176.870 -0.019 0.000 1.071 174 L CA 2.165 56.984 54.840 -0.035 0.000 0.751 174 L CB -1.776 40.251 42.059 -0.054 0.000 0.889 174 L HN 0.511 nan 8.230 nan 0.000 0.432 175 E N -0.154 120.033 120.200 -0.023 0.000 2.058 175 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 175 E C 1.935 178.546 176.600 0.018 0.000 0.997 175 E CA 1.687 58.086 56.400 -0.002 0.000 0.801 175 E CB -0.163 29.548 29.700 0.018 0.000 0.746 175 E HN 0.652 nan 8.360 nan 0.000 0.450 176 I N -2.603 117.994 120.570 0.045 0.000 3.684 176 I HA 0.261 4.431 4.170 -0.000 0.000 0.304 176 I C 0.957 177.109 176.117 0.058 0.000 1.278 176 I CA 0.519 61.867 61.300 0.081 0.000 1.272 176 I CB -0.203 37.899 38.000 0.170 0.000 1.029 176 I HN 0.032 nan 8.210 nan 0.000 0.458 177 G N 2.030 110.851 108.800 0.034 0.000 2.314 177 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.292 177 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.292 177 G C 0.351 175.272 174.900 0.035 0.000 1.059 177 G CA 0.134 45.250 45.100 0.026 0.000 0.982 177 G HN 0.970 nan 8.290 nan 0.000 0.505 178 A N -0.459 122.381 122.820 0.033 0.000 2.425 178 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 178 A C 1.294 178.883 177.584 0.009 0.000 1.077 178 A CA 0.581 52.634 52.037 0.027 0.000 0.781 178 A CB 0.403 19.416 19.000 0.021 0.000 1.020 178 A HN 0.329 nan 8.150 nan 0.000 0.494 179 D N -0.450 119.953 120.400 0.005 0.000 2.249 179 D HA 0.104 4.744 4.640 -0.000 0.000 0.205 179 D C 0.240 176.488 176.300 -0.086 0.000 0.962 179 D CA 1.394 55.408 54.000 0.024 0.000 0.860 179 D CB 0.491 41.386 40.800 0.157 0.000 0.955 179 D HN 0.271 nan 8.370 nan 0.000 0.505 180 V N 0.364 120.156 119.914 -0.203 0.000 3.167 180 V HA 0.184 4.304 4.120 -0.000 0.000 0.293 180 V C -1.549 174.441 176.094 -0.174 0.000 1.379 180 V CA -0.814 61.320 62.300 -0.277 0.000 1.019 180 V CB 2.474 33.866 31.823 -0.718 0.000 1.115 180 V HN -0.241 nan 8.190 nan 0.000 0.442 181 V N 6.322 126.177 119.914 -0.098 0.000 2.432 181 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 181 V C 0.071 176.157 176.094 -0.014 0.000 1.043 181 V CA -0.416 61.863 62.300 -0.035 0.000 0.925 181 V CB 1.291 33.115 31.823 0.001 0.000 0.985 181 V HN 0.628 nan 8.190 nan 0.000 0.466 182 L N 5.974 127.219 121.223 0.037 0.000 2.264 182 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 182 L C -0.145 176.839 176.870 0.190 0.000 1.039 182 L CA -0.323 54.613 54.840 0.160 0.000 0.829 182 L CB 1.212 43.396 42.059 0.208 0.000 1.211 182 L HN 0.520 nan 8.230 nan 0.000 0.427 183 M N 3.604 123.298 119.600 0.156 0.000 2.319 183 M HA 0.225 4.705 4.480 -0.000 0.000 0.343 183 M C 0.312 176.502 176.300 -0.184 0.000 1.364 183 M CA -0.191 55.126 55.300 0.029 0.000 1.292 183 M CB 0.850 33.471 32.600 0.035 0.000 1.432 183 M HN 0.516 nan 8.290 nan 0.000 0.448 184 A N 5.327 127.958 122.820 -0.314 0.000 2.506 184 A HA 0.425 4.745 4.320 -0.000 0.000 0.320 184 A C 0.445 177.768 177.584 -0.436 0.000 1.424 184 A CA -0.483 51.065 52.037 -0.814 0.000 1.044 184 A CB 0.172 18.837 19.000 -0.559 0.000 1.140 184 A HN 0.578 nan 8.150 nan 0.000 0.538 185 K N 1.009 121.171 120.400 -0.398 0.000 2.419 185 K HA 0.587 4.907 4.320 -0.000 0.000 0.246 185 K C 1.149 177.661 176.600 -0.147 0.000 1.037 185 K CA -0.023 56.151 56.287 -0.188 0.000 0.982 185 K CB 0.975 33.408 32.500 -0.111 0.000 1.283 185 K HN 0.466 nan 8.250 nan 0.000 0.500 186 A N 0.165 122.945 122.820 -0.068 0.000 2.218 186 A HA 0.150 4.470 4.320 -0.000 0.000 0.209 186 A C 0.536 178.119 177.584 -0.001 0.000 1.168 186 A CA 0.293 52.310 52.037 -0.034 0.000 0.804 186 A CB 0.030 19.019 19.000 -0.019 0.000 0.834 186 A HN 0.258 nan 8.150 nan 0.000 0.482 187 V N -0.421 119.503 119.914 0.018 0.000 3.074 187 V HA 0.314 4.434 4.120 -0.000 0.000 0.314 187 V C -0.837 175.310 176.094 0.089 0.000 1.117 187 V CA -0.736 61.621 62.300 0.095 0.000 1.014 187 V CB 1.890 33.818 31.823 0.175 0.000 1.057 187 V HN 0.480 nan 8.190 nan 0.000 0.438 188 D N 0.792 121.276 120.400 0.141 0.000 2.994 188 D HA 0.520 5.160 4.640 -0.000 0.000 0.240 188 D C 0.542 176.788 176.300 -0.090 0.000 1.195 188 D CA 0.505 54.539 54.000 0.058 0.000 0.957 188 D CB 0.262 41.112 40.800 0.083 0.000 1.105 188 D HN 1.224 nan 8.370 nan 0.000 0.477 189 G N -1.112 107.633 108.800 -0.091 0.000 2.362 189 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.517 189 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.517 189 G C -1.230 173.536 174.900 -0.223 0.000 1.256 189 G CA -0.727 44.271 45.100 -0.171 0.000 1.027 189 G HN 0.317 nan 8.290 nan 0.000 0.491 190 V N 1.110 120.897 119.914 -0.212 0.000 2.364 190 V HA 0.575 4.695 4.120 -0.000 0.000 0.272 190 V C -0.039 175.928 176.094 -0.212 0.000 1.036 190 V CA -0.243 61.986 62.300 -0.118 0.000 0.880 190 V CB 0.478 32.275 31.823 -0.045 0.000 0.991 190 V HN 0.521 nan 8.190 nan 0.000 0.460 191 F N 2.812 122.760 119.950 -0.003 0.000 2.375 191 F HA 0.582 5.109 4.527 -0.000 0.000 0.333 191 F C 0.906 176.701 175.800 -0.007 0.000 1.104 191 F CA -0.523 57.476 58.000 -0.002 0.000 1.149 191 F CB 1.007 40.005 39.000 -0.004 0.000 1.190 191 F HN 0.505 nan 8.300 nan 0.000 0.533 192 A N 3.212 126.134 122.820 0.171 0.000 2.444 192 A HA 0.388 4.708 4.320 -0.000 0.000 0.287 192 A C 0.147 177.789 177.584 0.097 0.000 1.195 192 A CA 0.132 52.228 52.037 0.097 0.000 0.858 192 A CB -0.717 18.323 19.000 0.068 0.000 1.117 192 A HN 0.889 nan 8.150 nan 0.000 0.521 193 E N 0.615 120.856 120.200 0.068 0.000 8.070 193 E HA -0.104 4.246 4.350 -0.000 0.000 0.467 193 E C -0.102 176.521 176.600 0.039 0.000 0.799 193 E CA 0.567 56.992 56.400 0.041 0.000 1.432 193 E CB -0.868 28.848 29.700 0.027 0.000 0.984 193 E HN 1.161 nan 8.360 nan 0.000 0.262 194 D N 4.144 124.548 120.400 0.007 0.000 2.458 194 D HA 0.292 4.932 4.640 -0.000 0.000 0.243 194 D C -1.322 174.943 176.300 -0.059 0.000 1.146 194 D CA -0.111 53.877 54.000 -0.021 0.000 0.877 194 D CB 0.084 40.869 40.800 -0.024 0.000 1.176 194 D HN 0.396 nan 8.370 nan 0.000 0.461 202 E N -0.892 119.410 120.200 0.169 0.000 2.281 202 E HA 0.598 4.948 4.350 -0.000 0.000 0.262 202 E C -1.056 175.677 176.600 0.221 0.000 0.933 202 E CA -0.743 55.776 56.400 0.199 0.000 0.809 202 E CB 1.704 31.461 29.700 0.095 0.000 1.242 202 E HN 0.771 nan 8.360 nan 0.000 0.418 203 L N 3.074 124.346 121.223 0.082 0.000 2.361 203 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 203 L C -1.429 175.350 176.870 -0.151 0.000 1.113 203 L CA -0.153 54.508 54.840 -0.298 0.000 0.849 203 L CB 0.104 41.919 42.059 -0.407 0.000 1.155 203 L HN 0.374 nan 8.230 nan 0.000 0.452 204 L N 5.502 126.635 121.223 -0.150 0.000 2.313 204 L HA 0.280 4.620 4.340 -0.000 0.000 0.282 204 L C 1.657 178.477 176.870 -0.084 0.000 1.092 204 L CA 0.458 55.251 54.840 -0.077 0.000 0.831 204 L CB 0.631 42.662 42.059 -0.047 0.000 1.159 204 L HN 0.868 nan 8.230 nan 0.000 0.442 205 T N -0.484 114.038 114.554 -0.052 0.000 3.014 205 T HA 0.322 4.672 4.350 -0.000 0.000 0.263 205 T C 0.637 175.324 174.700 -0.022 0.000 1.078 205 T CA 0.543 62.620 62.100 -0.038 0.000 1.135 205 T CB 0.189 69.042 68.868 -0.024 0.000 0.895 205 T HN 0.583 nan 8.240 nan 0.000 0.480 206 A N 1.087 123.897 122.820 -0.017 0.000 2.466 206 A HA 0.681 5.001 4.320 -0.000 0.000 0.284 206 A C -0.586 176.994 177.584 -0.006 0.000 1.049 206 A CA -0.710 51.322 52.037 -0.008 0.000 0.760 206 A CB 1.416 20.415 19.000 -0.002 0.000 1.274 206 A HN 0.872 nan 8.150 nan 0.000 0.412 207 V N 0.092 120.001 119.914 -0.008 0.000 3.167 207 V HA 0.974 5.094 4.120 -0.000 0.000 0.310 207 V C 0.126 176.218 176.094 -0.003 0.000 1.207 207 V CA -0.216 62.087 62.300 0.004 0.000 1.059 207 V CB 1.432 33.262 31.823 0.013 0.000 1.079 207 V HN 1.661 nan 8.190 nan 0.000 0.446 208 S N -1.012 114.704 115.700 0.027 0.000 2.646 208 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 208 S C 0.726 175.380 174.600 0.090 0.000 1.222 208 S CA 0.229 58.455 58.200 0.044 0.000 1.014 208 S CB 0.832 64.078 63.200 0.076 0.000 0.991 208 S HN 0.871 nan 8.310 nan 0.000 0.533 209 H N 0.795 119.930 119.070 0.108 0.000 2.352 209 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 209 H C 2.313 177.829 175.328 0.314 0.000 1.097 209 H CA 2.295 58.446 56.048 0.171 0.000 1.311 209 H CB -0.039 29.654 29.762 -0.116 0.000 1.377 209 H HN 0.607 nan 8.280 nan 0.000 0.504 210 R N 1.260 121.931 120.500 0.286 0.000 2.066 210 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 210 R C 2.124 178.515 176.300 0.151 0.000 1.131 210 R CA 1.905 58.122 56.100 0.195 0.000 0.955 210 R CB -0.402 29.973 30.300 0.124 0.000 0.851 210 R HN 0.423 nan 8.270 nan 0.000 0.432 211 E N -0.544 119.729 120.200 0.122 0.000 2.187 211 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 211 E C 1.681 178.321 176.600 0.066 0.000 1.004 211 E CA 1.638 58.085 56.400 0.079 0.000 0.813 211 E CB 0.018 29.756 29.700 0.063 0.000 0.736 211 E HN 0.237 nan 8.360 nan 0.000 0.468 212 V N 0.631 120.604 119.914 0.098 0.000 2.343 212 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 212 V C 2.111 178.176 176.094 -0.050 0.000 1.051 212 V CA 1.157 63.453 62.300 -0.007 0.000 1.036 212 V CB -0.292 31.464 31.823 -0.111 0.000 0.654 212 V HN 0.357 nan 8.190 nan 0.000 0.451 213 L N -0.668 120.566 121.223 0.018 0.000 2.209 213 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 213 L C 2.152 179.032 176.870 0.017 0.000 1.094 213 L CA 1.417 56.262 54.840 0.007 0.000 0.790 213 L CB -1.537 40.556 42.059 0.057 0.000 0.932 213 L HN 0.331 nan 8.230 nan 0.000 0.447 214 D N 0.969 121.390 120.400 0.035 0.000 2.078 214 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 214 D C 2.118 178.428 176.300 0.016 0.000 0.990 214 D CA 1.838 55.855 54.000 0.028 0.000 0.827 214 D CB 0.117 40.939 40.800 0.037 0.000 0.975 214 D HN 0.259 nan 8.370 nan 0.000 0.451 215 R N 1.069 121.577 120.500 0.014 0.000 2.404 215 R HA 0.304 4.644 4.340 -0.000 0.000 0.236 215 R C 1.310 177.605 176.300 -0.008 0.000 1.044 215 R CA 0.691 56.795 56.100 0.007 0.000 1.133 215 R CB -1.552 28.755 30.300 0.012 0.000 1.142 215 R HN 0.286 nan 8.270 nan 0.000 0.512 216 G N -1.041 107.749 108.800 -0.016 0.000 2.089 216 G HA2 0.057 4.017 3.960 -0.000 0.000 0.250 216 G HA3 0.057 4.017 3.960 -0.000 0.000 0.250 216 G C 0.627 175.497 174.900 -0.051 0.000 0.772 216 G CA 0.626 45.704 45.100 -0.036 0.000 1.141 216 G HN 1.626 nan 8.290 nan 0.000 0.356 217 L N 0.960 122.132 121.223 -0.084 0.000 2.978 217 L HA 0.877 5.217 4.340 -0.000 0.000 0.239 217 L C 1.654 178.450 176.870 -0.124 0.000 1.293 217 L CA 0.886 55.678 54.840 -0.079 0.000 1.085 217 L CB -1.768 40.251 42.059 -0.066 0.000 1.432 217 L HN 1.374 nan 8.230 nan 0.000 0.512 218 R N -0.182 120.244 120.500 -0.123 0.000 2.802 218 R HA 0.430 4.770 4.340 -0.000 0.000 0.264 218 R C 0.205 176.467 176.300 -0.064 0.000 0.996 218 R CA 0.931 56.964 56.100 -0.113 0.000 1.123 218 R CB -0.682 29.572 30.300 -0.076 0.000 0.996 218 R HN 1.411 nan 8.270 nan 0.000 0.444 219 V N -0.105 119.780 119.914 -0.049 0.000 2.350 219 V HA 0.634 4.754 4.120 -0.000 0.000 0.285 219 V C 0.908 176.974 176.094 -0.047 0.000 1.014 219 V CA -0.271 61.994 62.300 -0.058 0.000 0.831 219 V CB 1.037 32.843 31.823 -0.028 0.000 1.000 219 V HN 1.099 nan 8.190 nan 0.000 0.433 220 A N 2.822 125.593 122.820 -0.082 0.000 2.387 220 A HA 0.339 4.659 4.320 -0.000 0.000 0.234 220 A C 0.559 178.178 177.584 0.058 0.000 1.253 220 A CA 0.253 52.288 52.037 -0.004 0.000 0.894 220 A CB -0.299 18.713 19.000 0.020 0.000 0.963 220 A HN 1.045 nan 8.150 nan 0.000 0.508 221 D N -1.981 118.435 120.400 0.026 0.000 4.704 221 D HA -0.132 4.508 4.640 -0.000 0.000 0.225 221 D C 0.861 177.228 176.300 0.112 0.000 1.436 221 D CA 0.587 54.628 54.000 0.067 0.000 1.085 221 D CB -0.769 40.085 40.800 0.090 0.000 0.518 221 D HN 0.413 nan 8.370 nan 0.000 0.246 222 A N 3.538 126.404 122.820 0.077 0.000 1.883 222 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 222 A C 2.169 179.860 177.584 0.179 0.000 1.186 222 A CA 2.608 54.711 52.037 0.110 0.000 0.624 222 A CB -0.400 18.637 19.000 0.061 0.000 0.822 222 A HN 0.670 nan 8.150 nan 0.000 0.444 223 T N 0.244 114.887 114.554 0.149 0.000 2.746 223 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 223 T C 2.167 176.959 174.700 0.153 0.000 1.039 223 T CA 1.609 63.805 62.100 0.161 0.000 1.142 223 T CB -0.419 68.570 68.868 0.201 0.000 0.866 223 T HN 0.608 nan 8.240 nan 0.000 0.444 224 A N 0.558 123.473 122.820 0.157 0.000 1.929 224 A HA 0.071 4.390 4.320 -0.000 0.000 0.216 224 A C 1.990 179.658 177.584 0.141 0.000 1.176 224 A CA 0.956 53.063 52.037 0.118 0.000 0.628 224 A CB -0.848 18.221 19.000 0.116 0.000 0.816 224 A HN 0.445 nan 8.150 nan 0.000 0.444 225 F N 1.320 121.301 119.950 0.052 0.000 2.113 225 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 225 F C 2.680 178.512 175.800 0.053 0.000 1.103 225 F CA 1.867 59.914 58.000 0.078 0.000 1.248 225 F CB -0.288 38.762 39.000 0.084 0.000 0.999 225 F HN 0.209 nan 8.300 nan 0.000 0.475 226 S N 0.648 116.469 115.700 0.200 0.000 2.374 226 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 226 S C 1.898 176.473 174.600 -0.041 0.000 1.037 226 S CA 1.534 59.779 58.200 0.076 0.000 1.024 226 S CB -0.817 62.444 63.200 0.102 0.000 0.861 226 S HN 0.346 nan 8.310 nan 0.000 0.456 227 L N 1.322 122.528 121.223 -0.028 0.000 2.046 227 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 227 L C 2.324 179.113 176.870 -0.136 0.000 1.077 227 L CA 1.578 56.376 54.840 -0.069 0.000 0.747 227 L CB -0.870 41.155 42.059 -0.057 0.000 0.896 227 L HN 0.360 nan 8.230 nan 0.000 0.432 228 C N -1.048 118.146 119.300 -0.177 0.000 2.440 228 C HA -0.149 4.311 4.460 -0.000 0.000 0.278 228 C C 2.788 177.478 174.990 -0.499 0.000 1.295 228 C CA 1.044 59.910 59.018 -0.254 0.000 1.738 228 C CB -0.749 26.880 27.740 -0.186 0.000 1.987 228 C HN 0.678 nan 8.230 nan 0.000 0.492 229 M N 1.073 120.294 119.600 -0.632 0.000 2.117 229 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 229 M C 1.445 177.520 176.300 -0.374 0.000 1.065 229 M CA 1.871 56.731 55.300 -0.734 0.000 1.114 229 M CB -0.370 31.973 32.600 -0.427 0.000 1.361 229 M HN 0.261 nan 8.290 nan 0.000 0.408 230 D N 0.438 120.702 120.400 -0.226 0.000 2.310 230 D HA -0.058 4.582 4.640 -0.000 0.000 0.212 230 D C 0.617 176.840 176.300 -0.128 0.000 0.965 230 D CA 0.893 54.812 54.000 -0.135 0.000 0.879 230 D CB -0.236 40.514 40.800 -0.083 0.000 0.921 230 D HN 0.579 nan 8.370 nan 0.000 0.510 231 N N -0.516 118.088 118.700 -0.160 0.000 2.238 231 N HA 0.136 4.876 4.740 -0.000 0.000 0.235 231 N C 0.639 176.077 175.510 -0.121 0.000 1.209 231 N CA 0.111 53.091 53.050 -0.117 0.000 0.879 231 N CB 1.809 40.240 38.487 -0.093 0.000 1.136 231 N HN -0.004 nan 8.380 nan 0.000 0.517 232 G N 2.302 110.994 108.800 -0.180 0.000 2.338 232 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.296 232 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.296 232 G C -0.043 174.813 174.900 -0.073 0.000 1.040 232 G CA 0.356 45.375 45.100 -0.135 0.000 1.004 232 G HN 0.269 nan 8.290 nan 0.000 0.509 233 M N 1.047 120.580 119.600 -0.111 0.000 2.080 233 M HA 0.585 5.065 4.480 -0.000 0.000 0.350 233 M C -2.275 174.069 176.300 0.073 0.000 1.173 233 M CA -3.189 52.092 55.300 -0.033 0.000 1.052 233 M CB 1.104 33.667 32.600 -0.062 0.000 1.577 233 M HN -0.038 nan 8.290 nan 0.000 0.455 234 P HA 0.280 nan 4.420 nan 0.000 0.271 234 P C -1.079 176.224 177.300 0.005 0.000 1.216 234 P CA 0.186 63.323 63.100 0.062 0.000 0.776 234 P CB 0.393 32.116 31.700 0.038 0.000 0.881 235 I N 2.742 123.298 120.570 -0.023 0.000 2.465 235 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 235 I C -0.599 175.524 176.117 0.010 0.000 1.014 235 I CA -0.925 60.372 61.300 -0.004 0.000 1.093 235 I CB 1.817 39.834 38.000 0.028 0.000 1.267 235 I HN 0.108 nan 8.210 nan 0.000 0.431 236 L N 8.203 129.448 121.223 0.038 0.000 2.298 236 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 236 L C -0.725 176.255 176.870 0.183 0.000 1.013 236 L CA -0.417 54.479 54.840 0.093 0.000 0.824 236 L CB 1.513 43.619 42.059 0.078 0.000 1.221 236 L HN 0.290 nan 8.230 nan 0.000 0.418 237 V N 6.701 126.703 119.914 0.147 0.000 2.407 237 V HA 0.575 4.695 4.120 -0.000 0.000 0.278 237 V C -0.236 175.968 176.094 0.184 0.000 1.037 237 V CA -0.342 62.032 62.300 0.124 0.000 0.900 237 V CB 0.752 32.605 31.823 0.050 0.000 0.983 237 V HN 0.684 nan 8.190 nan 0.000 0.459 238 F N 2.509 122.461 119.950 0.002 0.000 2.668 238 F HA 0.586 5.113 4.527 -0.000 0.000 0.309 238 F C -0.913 174.897 175.800 0.017 0.000 1.117 238 F CA -1.178 56.823 58.000 0.002 0.000 0.951 238 F CB 1.738 40.744 39.000 0.010 0.000 1.323 238 F HN 0.309 nan 8.300 nan 0.000 0.451 239 N N 2.704 121.424 118.700 0.034 0.000 2.422 239 N HA 0.212 4.952 4.740 -0.000 0.000 0.264 239 N C 0.483 176.004 175.510 0.019 0.000 1.063 239 N CA -0.467 52.549 53.050 -0.057 0.000 0.959 239 N CB 1.552 40.071 38.487 0.053 0.000 1.087 239 N HN 0.819 nan 8.380 nan 0.000 0.483 240 L N 2.826 123.949 121.223 -0.167 0.000 2.509 240 L HA 0.197 4.537 4.340 -0.000 0.000 0.222 240 L C 1.384 178.305 176.870 0.084 0.000 1.123 240 L CA 0.766 55.644 54.840 0.063 0.000 0.856 240 L CB -1.306 40.740 42.059 -0.021 0.000 0.985 240 L HN 0.350 nan 8.230 nan 0.000 0.456 241 L N 0.396 121.640 121.223 0.036 0.000 2.201 241 L HA 0.059 4.399 4.340 -0.000 0.000 0.212 241 L C 0.740 177.636 176.870 0.044 0.000 1.105 241 L CA 1.076 55.934 54.840 0.029 0.000 0.775 241 L CB -0.807 41.259 42.059 0.012 0.000 0.913 241 L HN 0.271 nan 8.230 nan 0.000 0.440 242 T N 0.409 115.005 114.554 0.069 0.000 2.738 242 T HA 0.029 4.379 4.350 -0.000 0.000 0.294 242 T C -0.107 174.635 174.700 0.070 0.000 0.914 242 T CA -0.544 61.594 62.100 0.065 0.000 1.052 242 T CB 0.174 69.085 68.868 0.072 0.000 0.897 242 T HN 0.027 nan 8.240 nan 0.000 0.522 243 D N 2.449 122.877 120.400 0.046 0.000 2.583 243 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 243 D C 1.416 177.741 176.300 0.042 0.000 1.128 243 D CA 1.841 55.865 54.000 0.041 0.000 0.859 243 D CB 0.038 40.852 40.800 0.022 0.000 1.169 243 D HN 0.829 nan 8.370 nan 0.000 0.481 244 G N 3.589 112.416 108.800 0.044 0.000 2.175 244 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 244 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 244 G C 1.300 176.214 174.900 0.024 0.000 0.982 244 G CA 0.403 45.520 45.100 0.029 0.000 0.641 244 G HN 0.542 nan 8.290 nan 0.000 0.527 245 N N 0.377 119.114 118.700 0.063 0.000 2.171 245 N HA 0.095 4.835 4.740 -0.000 0.000 0.184 245 N C 2.391 177.823 175.510 -0.130 0.000 1.021 245 N CA 1.303 54.380 53.050 0.045 0.000 0.854 245 N CB -0.299 38.323 38.487 0.224 0.000 0.994 245 N HN 0.582 nan 8.380 nan 0.000 0.426 246 I N 0.917 121.467 120.570 -0.033 0.000 2.118 246 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 246 I C 2.248 178.268 176.117 -0.161 0.000 1.070 246 I CA 1.425 62.633 61.300 -0.155 0.000 1.327 246 I CB -0.455 37.586 38.000 0.067 0.000 1.034 246 I HN 0.089 nan 8.210 nan 0.000 0.405 247 A N 0.623 123.404 122.820 -0.065 0.000 1.917 247 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 247 A C 2.403 179.946 177.584 -0.067 0.000 1.182 247 A CA 1.905 53.915 52.037 -0.045 0.000 0.633 247 A CB -0.673 18.316 19.000 -0.019 0.000 0.819 247 A HN 0.365 nan 8.150 nan 0.000 0.448 248 R N -0.842 119.602 120.500 -0.093 0.000 2.075 248 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 248 R C 2.579 178.804 176.300 -0.124 0.000 1.126 248 R CA 1.107 57.151 56.100 -0.093 0.000 0.963 248 R CB -0.487 29.765 30.300 -0.080 0.000 0.858 248 R HN 0.528 nan 8.270 nan 0.000 0.435 249 A N 0.787 123.457 122.820 -0.251 0.000 1.859 249 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 249 A C 2.338 179.915 177.584 -0.012 0.000 1.198 249 A CA 1.904 53.784 52.037 -0.261 0.000 0.629 249 A CB -0.822 17.772 19.000 -0.676 0.000 0.830 249 A HN 0.137 nan 8.150 nan 0.000 0.446 250 V N -0.186 119.719 119.914 -0.014 0.000 2.392 250 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 250 V C 2.429 178.571 176.094 0.080 0.000 1.059 250 V CA 2.134 64.507 62.300 0.122 0.000 1.051 250 V CB -0.881 30.971 31.823 0.049 0.000 0.658 250 V HN 0.509 nan 8.190 nan 0.000 0.455 251 R N 0.071 120.564 120.500 -0.012 0.000 2.357 251 R HA 0.052 4.392 4.340 -0.000 0.000 0.202 251 R C 1.692 177.915 176.300 -0.127 0.000 1.047 251 R CA 0.618 56.681 56.100 -0.062 0.000 1.034 251 R CB -0.457 29.812 30.300 -0.052 0.000 0.875 251 R HN 0.661 nan 8.270 nan 0.000 0.473 252 G N 1.298 109.992 108.800 -0.177 0.000 2.179 252 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 252 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 252 G C -0.148 174.679 174.900 -0.121 0.000 1.010 252 G CA 0.410 45.355 45.100 -0.258 0.000 0.736 252 G HN 0.497 nan 8.290 nan 0.000 0.513 253 E N 0.422 120.577 120.200 -0.075 0.000 2.331 253 E HA 0.562 4.912 4.350 -0.000 0.000 0.272 253 E C 0.807 177.386 176.600 -0.035 0.000 1.036 253 E CA 0.108 56.477 56.400 -0.053 0.000 0.864 253 E CB 0.297 29.968 29.700 -0.049 0.000 1.035 253 E HN 0.445 nan 8.360 nan 0.000 0.408 254 K N 5.426 125.811 120.400 -0.027 0.000 2.171 254 K HA 0.281 4.601 4.320 -0.000 0.000 0.274 254 K C -0.206 176.388 176.600 -0.010 0.000 1.110 254 K CA 0.046 56.325 56.287 -0.014 0.000 0.952 254 K CB -1.010 31.482 32.500 -0.014 0.000 1.309 254 K HN 0.487 nan 8.250 nan 0.000 0.414 255 I N -2.269 118.298 120.570 -0.005 0.000 2.969 255 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 255 I C 0.723 176.857 176.117 0.029 0.000 1.149 255 I CA -0.492 60.813 61.300 0.008 0.000 1.008 255 I CB 2.190 40.197 38.000 0.012 0.000 1.232 255 I HN 0.824 nan 8.210 nan 0.000 0.435 256 G N 3.617 112.433 108.800 0.027 0.000 2.566 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 256 G C -0.209 174.680 174.900 -0.019 0.000 1.225 256 G CA 0.227 45.339 45.100 0.019 0.000 0.966 256 G HN 0.988 nan 8.290 nan 0.000 0.560 257 T N 0.570 115.124 114.554 -0.000 0.000 2.840 257 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 257 T C -0.501 174.209 174.700 0.017 0.000 0.991 257 T CA -0.275 61.816 62.100 -0.014 0.000 0.964 257 T CB 1.791 70.636 68.868 -0.038 0.000 0.954 257 T HN 0.909 nan 8.240 nan 0.000 0.438 258 L N 5.142 126.372 121.223 0.011 0.000 2.257 258 L HA 0.587 4.927 4.340 -0.000 0.000 0.290 258 L C -0.736 176.117 176.870 -0.029 0.000 1.044 258 L CA -0.344 54.504 54.840 0.014 0.000 0.810 258 L CB 0.745 42.826 42.059 0.038 0.000 1.193 258 L HN 0.455 nan 8.230 nan 0.000 0.425 259 V N 5.195 125.060 119.914 -0.082 0.000 2.333 259 V HA 0.646 4.766 4.120 -0.000 0.000 0.274 259 V C 0.456 176.338 176.094 -0.353 0.000 1.028 259 V CA 0.092 62.247 62.300 -0.243 0.000 0.851 259 V CB 0.581 32.218 31.823 -0.310 0.000 1.000 259 V HN 0.969 nan 8.190 nan 0.000 0.456 260 T N 0.785 115.217 114.554 -0.204 0.000 2.626 260 T HA 0.841 5.191 4.350 -0.000 0.000 0.279 260 T C -0.177 174.569 174.700 0.076 0.000 0.983 260 T CA 0.042 62.146 62.100 0.007 0.000 1.059 260 T CB 2.050 70.943 68.868 0.042 0.000 1.396 260 T HN 0.813 nan 8.240 nan 0.000 0.519 261 T N 0.000 114.630 114.554 0.127 0.000 3.816 261 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 261 T CA 0.000 62.184 62.100 0.140 0.000 1.349 261 T CB 0.000 69.005 68.868 0.229 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658