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 3njb_1_B DATA FIRST_RESID 7 DATA SEQUENCE PVDFDNLKTM TYEVTDRVAR ITFNRPEKGN AIVADTPLEL SALVERADLD DATA SEQUENCE PDVHVILVSG RGEGFCAGFD XXXXXXXXXX XXXXXPYEGT VLSGKTQALN DATA SEQUENCE HLPDEPWDPM VDYQMMSRFV RGFASLMHCD KPTVVKIHGY CVAGGTDIAL DATA SEQUENCE HADQVIAAAD AKIGYPPMRV WGVPAAGLWA HRLGDQRAKR LLFTGDCITG DATA SEQUENCE AQAAEWGLAV EAPDPADLDA RTERLVERIA AMPVNQLIMA KLACNTALLN DATA SEQUENCE QGVATSQMVS TVFDGIARHT PEGHAFVATA REHGFREAVR RRDEPMGDHG DATA SEQUENCE RRASDV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.219 177.300 -0.136 0.000 1.155 7 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 7 P CB 0.000 31.635 31.700 -0.108 0.000 0.726 8 V N 1.874 121.688 119.914 -0.167 0.000 2.530 8 V HA 0.302 4.422 4.120 0.000 0.000 0.282 8 V C 0.208 176.093 176.094 -0.348 0.000 1.048 8 V CA 0.237 62.424 62.300 -0.188 0.000 0.997 8 V CB 1.300 33.052 31.823 -0.118 0.000 0.987 8 V HN 0.685 nan 8.190 nan 0.000 0.477 9 D N 3.519 123.777 120.400 -0.237 0.000 2.392 9 D HA 0.314 4.954 4.640 0.000 0.000 0.228 9 D C 0.497 176.727 176.300 -0.117 0.000 1.074 9 D CA -0.532 53.322 54.000 -0.242 0.000 0.838 9 D CB 1.004 41.732 40.800 -0.119 0.000 1.067 9 D HN 0.274 nan 8.370 nan 0.000 0.511 10 F N 1.343 121.274 119.950 -0.031 0.000 2.408 10 F HA -0.038 4.489 4.527 0.000 0.000 0.300 10 F C 1.782 177.581 175.800 -0.000 0.000 1.090 10 F CA 0.467 58.448 58.000 -0.032 0.000 1.427 10 F CB -0.192 38.770 39.000 -0.063 0.000 1.070 10 F HN 0.375 nan 8.300 nan 0.000 0.549 11 D N -0.862 119.618 120.400 0.134 0.000 2.349 11 D HA 0.001 4.641 4.640 0.000 0.000 0.215 11 D C 0.276 176.614 176.300 0.062 0.000 1.016 11 D CA 0.528 54.582 54.000 0.091 0.000 0.870 11 D CB -0.081 40.753 40.800 0.058 0.000 0.917 11 D HN 0.241 nan 8.370 nan 0.000 0.524 12 N N 0.766 119.497 118.700 0.051 0.000 2.687 12 N HA 0.152 4.892 4.740 0.000 0.000 0.275 12 N C -0.620 174.915 175.510 0.042 0.000 1.789 12 N CA -0.117 52.954 53.050 0.035 0.000 0.806 12 N CB 1.491 39.982 38.487 0.008 0.000 1.256 12 N HN 0.041 nan 8.380 nan 0.000 0.500 13 L N 0.853 122.121 121.223 0.074 0.000 2.397 13 L HA 0.231 4.571 4.340 0.000 0.000 0.271 13 L C 1.626 178.533 176.870 0.062 0.000 1.148 13 L CA 0.082 54.973 54.840 0.084 0.000 0.825 13 L CB 1.138 43.273 42.059 0.126 0.000 1.117 13 L HN 0.067 nan 8.230 nan 0.000 0.456 14 K N 0.245 120.676 120.400 0.052 0.000 2.244 14 K HA -0.000 4.320 4.320 0.000 0.000 0.200 14 K C 1.510 178.136 176.600 0.044 0.000 1.052 14 K CA 1.203 57.512 56.287 0.037 0.000 0.980 14 K CB 0.254 32.767 32.500 0.021 0.000 0.838 14 K HN 0.829 nan 8.250 nan 0.000 0.481 15 T N -1.621 112.967 114.554 0.057 0.000 2.985 15 T HA 0.270 4.620 4.350 0.000 0.000 0.254 15 T C 0.501 175.260 174.700 0.099 0.000 1.021 15 T CA -0.488 61.640 62.100 0.047 0.000 0.957 15 T CB 0.070 68.945 68.868 0.012 0.000 1.047 15 T HN 0.114 nan 8.240 nan 0.000 0.511 16 M N 0.326 120.009 119.600 0.138 0.000 2.833 16 M HA 0.620 5.100 4.480 0.000 0.000 0.270 16 M C -1.497 174.898 176.300 0.158 0.000 1.209 16 M CA -0.966 54.452 55.300 0.197 0.000 0.826 16 M CB 1.676 34.465 32.600 0.316 0.000 1.657 16 M HN 0.014 nan 8.290 nan 0.000 0.492 17 T N -1.385 113.255 114.554 0.144 0.000 2.942 17 T HA 0.718 5.069 4.350 0.000 0.000 0.289 17 T C -1.536 173.267 174.700 0.172 0.000 1.044 17 T CA -0.555 61.625 62.100 0.133 0.000 1.023 17 T CB 2.063 70.979 68.868 0.081 0.000 1.123 17 T HN 0.734 nan 8.240 nan 0.000 0.512 18 Y N 0.092 120.399 120.300 0.012 0.000 2.406 18 Y HA 0.627 5.178 4.550 0.000 0.000 0.340 18 Y C -0.612 175.270 175.900 -0.030 0.000 0.975 18 Y CA -0.800 57.286 58.100 -0.023 0.000 1.056 18 Y CB 1.746 40.168 38.460 -0.063 0.000 1.210 18 Y HN 1.014 nan 8.280 nan 0.000 0.448 19 E N 4.911 124.831 120.200 -0.466 0.000 2.321 19 E HA 0.505 4.855 4.350 0.000 0.000 0.281 19 E C -2.097 174.207 176.600 -0.493 0.000 0.910 19 E CA -0.745 55.441 56.400 -0.356 0.000 0.770 19 E CB 1.935 31.535 29.700 -0.166 0.000 1.225 19 E HN 0.502 nan 8.360 nan 0.000 0.417 20 V N 3.407 123.102 119.914 -0.365 0.000 2.370 20 V HA 0.374 4.494 4.120 0.000 0.000 0.279 20 V C 0.005 176.014 176.094 -0.142 0.000 1.029 20 V CA -0.348 61.798 62.300 -0.255 0.000 0.870 20 V CB 1.190 32.917 31.823 -0.159 0.000 0.984 20 V HN 0.761 nan 8.190 nan 0.000 0.451 21 T N 0.763 115.242 114.554 -0.125 0.000 2.833 21 T HA 0.494 4.844 4.350 0.000 0.000 0.297 21 T C -0.047 174.607 174.700 -0.077 0.000 1.015 21 T CA -0.547 61.501 62.100 -0.088 0.000 0.963 21 T CB 1.357 70.175 68.868 -0.084 0.000 0.955 21 T HN 0.679 nan 8.240 nan 0.000 0.449 22 D N 3.165 123.527 120.400 -0.063 0.000 4.344 22 D HA -0.233 4.407 4.640 0.000 0.000 0.144 22 D C 1.000 177.262 176.300 -0.063 0.000 0.730 22 D CA 1.484 55.446 54.000 -0.064 0.000 1.156 22 D CB -0.528 40.229 40.800 -0.073 0.000 0.570 22 D HN 0.744 nan 8.370 nan 0.000 0.533 23 R N 0.100 120.548 120.500 -0.087 0.000 2.509 23 R HA 0.386 4.726 4.340 0.000 0.000 0.300 23 R C -0.433 175.850 176.300 -0.027 0.000 0.985 23 R CA -0.055 56.006 56.100 -0.064 0.000 1.092 23 R CB 1.257 31.412 30.300 -0.241 0.000 1.237 23 R HN 0.018 nan 8.270 nan 0.000 0.546 24 V N 1.415 121.293 119.914 -0.060 0.000 2.370 24 V HA 0.479 4.599 4.120 0.000 0.000 0.283 24 V C 0.062 176.086 176.094 -0.117 0.000 1.023 24 V CA -1.074 61.186 62.300 -0.067 0.000 0.857 24 V CB 1.428 33.206 31.823 -0.075 0.000 0.985 24 V HN 0.167 nan 8.190 nan 0.000 0.443 25 A N 6.049 128.798 122.820 -0.118 0.000 2.279 25 A HA 0.615 4.935 4.320 0.000 0.000 0.306 25 A C 0.251 177.702 177.584 -0.222 0.000 1.300 25 A CA -0.482 51.406 52.037 -0.248 0.000 0.925 25 A CB 0.079 19.004 19.000 -0.126 0.000 1.152 25 A HN 0.844 nan 8.150 nan 0.000 0.544 26 R N 2.481 122.799 120.500 -0.304 0.000 2.207 26 R HA 0.471 4.811 4.340 0.000 0.000 0.334 26 R C -1.082 175.121 176.300 -0.163 0.000 1.013 26 R CA -0.048 55.937 56.100 -0.192 0.000 0.858 26 R CB 1.089 31.291 30.300 -0.164 0.000 1.094 26 R HN 0.683 nan 8.270 nan 0.000 0.457 27 I N 2.741 123.271 120.570 -0.067 0.000 2.330 27 I HA 0.246 4.417 4.170 0.000 0.000 0.289 27 I C -0.313 175.744 176.117 -0.100 0.000 1.001 27 I CA -0.304 61.002 61.300 0.010 0.000 1.193 27 I CB 1.980 40.035 38.000 0.091 0.000 1.345 27 I HN 0.478 nan 8.210 nan 0.000 0.461 28 T N 5.922 120.442 114.554 -0.057 0.000 2.890 28 T HA 0.449 4.800 4.350 0.000 0.000 0.295 28 T C -0.222 174.486 174.700 0.013 0.000 0.993 28 T CA -0.526 61.502 62.100 -0.120 0.000 0.979 28 T CB 0.559 69.390 68.868 -0.060 0.000 0.967 28 T HN 0.017 nan 8.240 nan 0.000 0.441 29 F N 2.699 122.629 119.950 -0.033 0.000 2.563 29 F HA 0.260 4.787 4.527 0.000 0.000 0.363 29 F C 1.371 177.154 175.800 -0.028 0.000 1.123 29 F CA -0.777 57.186 58.000 -0.062 0.000 1.307 29 F CB 0.171 39.069 39.000 -0.170 0.000 1.115 29 F HN 0.496 nan 8.300 nan 0.000 0.592 30 N N 1.687 120.500 118.700 0.188 0.000 2.571 30 N HA 0.189 4.929 4.740 0.000 0.000 0.298 30 N C -0.792 174.759 175.510 0.068 0.000 1.671 30 N CA -0.186 52.928 53.050 0.106 0.000 0.900 30 N CB 0.125 38.667 38.487 0.093 0.000 1.365 30 N HN 0.492 nan 8.380 nan 0.000 0.493 31 R N 0.422 120.956 120.500 0.057 0.000 2.738 31 R HA 0.285 4.625 4.340 0.000 0.000 0.280 31 R C -1.850 174.476 176.300 0.043 0.000 1.456 31 R CA -1.246 54.873 56.100 0.032 0.000 1.612 31 R CB 1.135 31.435 30.300 -0.001 0.000 1.286 31 R HN 0.147 nan 8.270 nan 0.000 0.660 32 P HA -0.162 nan 4.420 nan 0.000 0.218 32 P C 0.456 177.803 177.300 0.079 0.000 1.149 32 P CA 1.251 64.395 63.100 0.074 0.000 0.817 32 P CB 0.454 32.195 31.700 0.068 0.000 0.785 33 E N -0.132 120.104 120.200 0.059 0.000 2.489 33 E HA 0.017 4.367 4.350 0.000 0.000 0.193 33 E C 0.798 177.427 176.600 0.049 0.000 1.057 33 E CA 0.451 56.885 56.400 0.057 0.000 0.866 33 E CB -0.059 29.666 29.700 0.042 0.000 0.916 33 E HN 0.435 nan 8.360 nan 0.000 0.500 34 K N -0.092 120.332 120.400 0.040 0.000 2.593 34 K HA 0.237 4.557 4.320 0.000 0.000 0.208 34 K C 0.576 177.194 176.600 0.030 0.000 1.051 34 K CA 0.189 56.487 56.287 0.018 0.000 1.111 34 K CB 0.874 33.368 32.500 -0.011 0.000 0.849 34 K HN 0.052 nan 8.250 nan 0.000 0.479 35 G N 2.666 111.526 108.800 0.100 0.000 2.321 35 G HA2 -0.330 3.630 3.960 0.000 0.000 0.287 35 G HA3 -0.330 3.630 3.960 0.000 0.000 0.287 35 G C -0.113 174.853 174.900 0.112 0.000 1.018 35 G CA 0.368 45.588 45.100 0.201 0.000 0.855 35 G HN 0.583 nan 8.290 nan 0.000 0.507 36 N N -2.255 116.466 118.700 0.034 0.000 2.710 36 N HA -0.224 4.516 4.740 0.000 0.000 0.249 36 N C 0.930 176.325 175.510 -0.192 0.000 1.059 36 N CA 1.413 54.420 53.050 -0.072 0.000 0.720 36 N CB -1.433 37.031 38.487 -0.040 0.000 0.983 36 N HN 1.851 nan 8.380 nan 0.000 0.544 37 A N 0.173 122.918 122.820 -0.125 0.000 2.531 37 A HA 0.269 4.589 4.320 0.000 0.000 0.236 37 A C 0.938 178.399 177.584 -0.205 0.000 1.062 37 A CA 0.056 51.998 52.037 -0.158 0.000 0.760 37 A CB 0.227 19.157 19.000 -0.118 0.000 0.995 37 A HN 0.355 nan 8.150 nan 0.000 0.501 38 I N 2.675 123.081 120.570 -0.273 0.000 2.452 38 I HA 0.288 4.458 4.170 0.000 0.000 0.287 38 I C 0.455 176.560 176.117 -0.020 0.000 1.079 38 I CA -0.074 61.073 61.300 -0.256 0.000 1.387 38 I CB 0.468 38.098 38.000 -0.617 0.000 1.404 38 I HN 0.559 nan 8.210 nan 0.000 0.522 39 V N 3.181 123.158 119.914 0.104 0.000 3.229 39 V HA 0.667 4.787 4.120 0.000 0.000 0.310 39 V C 1.016 177.341 176.094 0.385 0.000 1.206 39 V CA -0.310 62.123 62.300 0.220 0.000 1.051 39 V CB 1.233 33.121 31.823 0.109 0.000 1.183 39 V HN 0.719 nan 8.190 nan 0.000 0.466 40 A N -0.582 122.437 122.820 0.331 0.000 1.940 40 A HA -0.156 4.164 4.320 0.000 0.000 0.219 40 A C 1.598 179.228 177.584 0.076 0.000 1.176 40 A CA 2.201 54.385 52.037 0.244 0.000 0.631 40 A CB -0.878 18.254 19.000 0.220 0.000 0.814 40 A HN 0.963 nan 8.150 nan 0.000 0.446 41 D N -1.073 119.369 120.400 0.070 0.000 2.355 41 D HA -0.021 4.619 4.640 0.000 0.000 0.218 41 D C 1.622 177.953 176.300 0.053 0.000 1.004 41 D CA 1.094 55.109 54.000 0.025 0.000 0.880 41 D CB -0.124 40.680 40.800 0.008 0.000 0.911 41 D HN 0.411 nan 8.370 nan 0.000 0.528 42 T N 1.732 116.345 114.554 0.099 0.000 2.622 42 T HA -0.102 4.248 4.350 0.000 0.000 0.266 42 T C -0.716 174.080 174.700 0.161 0.000 1.047 42 T CA 1.215 63.378 62.100 0.106 0.000 1.159 42 T CB -1.068 67.855 68.868 0.091 0.000 0.863 42 T HN 0.257 nan 8.240 nan 0.000 0.422 43 P HA 0.038 nan 4.420 nan 0.000 0.219 43 P C 1.583 178.908 177.300 0.042 0.000 1.150 43 P CA 0.901 64.067 63.100 0.109 0.000 0.814 43 P CB -0.247 31.359 31.700 -0.157 0.000 0.787 44 L N -0.099 121.127 121.223 0.004 0.000 2.027 44 L HA -0.126 4.214 4.340 0.000 0.000 0.206 44 L C 2.704 179.608 176.870 0.056 0.000 1.074 44 L CA 1.631 56.476 54.840 0.009 0.000 0.745 44 L CB -1.045 41.006 42.059 -0.014 0.000 0.898 44 L HN -0.025 nan 8.230 nan 0.000 0.433 45 E N 0.035 120.283 120.200 0.079 0.000 2.072 45 E HA -0.230 4.120 4.350 0.000 0.000 0.191 45 E C 2.103 178.792 176.600 0.148 0.000 0.985 45 E CA 0.917 57.388 56.400 0.119 0.000 0.801 45 E CB -0.103 29.669 29.700 0.120 0.000 0.750 45 E HN 0.240 nan 8.360 nan 0.000 0.452 46 L N 0.866 122.192 121.223 0.170 0.000 1.994 46 L HA -0.180 4.160 4.340 0.000 0.000 0.208 46 L C 2.425 179.389 176.870 0.157 0.000 1.071 46 L CA 1.972 56.936 54.840 0.206 0.000 0.745 46 L CB -0.749 41.476 42.059 0.276 0.000 0.892 46 L HN -0.009 nan 8.230 nan 0.000 0.431 47 S N -0.727 115.051 115.700 0.129 0.000 2.359 47 S HA -0.208 4.262 4.470 0.000 0.000 0.224 47 S C 2.149 176.801 174.600 0.085 0.000 1.035 47 S CA 1.425 59.680 58.200 0.092 0.000 1.018 47 S CB -0.569 62.665 63.200 0.056 0.000 0.876 47 S HN 0.655 nan 8.310 nan 0.000 0.448 48 A N 1.160 124.042 122.820 0.102 0.000 1.933 48 A HA 0.099 4.419 4.320 0.000 0.000 0.218 48 A C 2.237 179.876 177.584 0.092 0.000 1.175 48 A CA 1.415 53.538 52.037 0.145 0.000 0.628 48 A CB -0.714 18.420 19.000 0.225 0.000 0.814 48 A HN 0.591 nan 8.150 nan 0.000 0.444 49 L N -0.752 120.492 121.223 0.035 0.000 2.156 49 L HA -0.093 4.247 4.340 0.000 0.000 0.208 49 L C 2.429 179.277 176.870 -0.038 0.000 1.095 49 L CA 0.555 55.301 54.840 -0.155 0.000 0.770 49 L CB -0.428 41.601 42.059 -0.050 0.000 0.914 49 L HN 0.220 nan 8.230 nan 0.000 0.439 50 V N 0.014 119.963 119.914 0.059 0.000 2.358 50 V HA -0.265 3.855 4.120 0.000 0.000 0.246 50 V C 2.529 178.652 176.094 0.049 0.000 1.047 50 V CA 1.935 64.283 62.300 0.080 0.000 1.035 50 V CB -0.320 31.559 31.823 0.093 0.000 0.658 50 V HN 0.430 nan 8.190 nan 0.000 0.452 51 E N 0.756 120.977 120.200 0.036 0.000 2.058 51 E HA -0.260 4.090 4.350 0.000 0.000 0.194 51 E C 2.366 178.965 176.600 -0.001 0.000 0.997 51 E CA 1.793 58.210 56.400 0.028 0.000 0.801 51 E CB -0.375 29.351 29.700 0.043 0.000 0.746 51 E HN 0.424 nan 8.360 nan 0.000 0.450 52 R N -0.257 120.201 120.500 -0.069 0.000 2.083 52 R HA -0.186 4.154 4.340 0.000 0.000 0.237 52 R C 2.218 178.485 176.300 -0.055 0.000 1.137 52 R CA 1.585 57.590 56.100 -0.158 0.000 0.951 52 R CB -0.498 29.476 30.300 -0.543 0.000 0.851 52 R HN 0.277 nan 8.270 nan 0.000 0.434 53 A N 1.074 123.910 122.820 0.027 0.000 1.883 53 A HA -0.216 4.104 4.320 0.000 0.000 0.217 53 A C 1.771 179.393 177.584 0.063 0.000 1.186 53 A CA 1.984 54.096 52.037 0.125 0.000 0.624 53 A CB -0.716 18.388 19.000 0.174 0.000 0.822 53 A HN 0.392 nan 8.150 nan 0.000 0.444 54 D N -0.209 120.217 120.400 0.043 0.000 2.158 54 D HA -0.114 4.526 4.640 0.000 0.000 0.197 54 D C 1.687 177.997 176.300 0.016 0.000 0.995 54 D CA 1.055 55.071 54.000 0.027 0.000 0.846 54 D CB -0.184 40.633 40.800 0.028 0.000 0.941 54 D HN 0.463 nan 8.370 nan 0.000 0.456 55 L N -0.199 121.033 121.223 0.016 0.000 2.558 55 L HA 0.048 4.388 4.340 0.000 0.000 0.225 55 L C 0.572 177.451 176.870 0.014 0.000 1.128 55 L CA -0.008 54.840 54.840 0.012 0.000 0.868 55 L CB 0.137 42.204 42.059 0.014 0.000 1.006 55 L HN -0.122 nan 8.230 nan 0.000 0.454 56 D N 1.554 121.968 120.400 0.023 0.000 2.380 56 D HA 0.103 4.743 4.640 0.000 0.000 0.230 56 D C -1.514 174.803 176.300 0.028 0.000 1.154 56 D CA -2.260 51.760 54.000 0.033 0.000 0.859 56 D CB 1.521 42.356 40.800 0.059 0.000 1.045 56 D HN -0.062 nan 8.370 nan 0.000 0.495 57 P HA -0.052 nan 4.420 nan 0.000 0.230 57 P C 0.255 177.580 177.300 0.042 0.000 1.158 57 P CA 0.520 63.623 63.100 0.006 0.000 0.769 57 P CB 0.539 32.243 31.700 0.006 0.000 0.807 58 D N -0.491 119.949 120.400 0.068 0.000 2.349 58 D HA 0.043 4.683 4.640 0.000 0.000 0.224 58 D C 0.466 176.864 176.300 0.163 0.000 1.029 58 D CA 0.338 54.404 54.000 0.109 0.000 0.879 58 D CB 0.394 41.231 40.800 0.063 0.000 0.906 58 D HN 0.087 nan 8.370 nan 0.000 0.528 59 V N 0.996 120.991 119.914 0.135 0.000 2.427 59 V HA 0.143 4.263 4.120 0.000 0.000 0.286 59 V C 0.974 177.175 176.094 0.180 0.000 1.034 59 V CA -0.436 61.951 62.300 0.144 0.000 0.893 59 V CB 1.850 33.721 31.823 0.081 0.000 0.982 59 V HN 0.191 nan 8.190 nan 0.000 0.452 60 H N 2.836 121.901 119.070 -0.007 0.000 2.681 60 H HA 0.405 4.961 4.556 0.000 0.000 0.268 60 H C 0.052 175.377 175.328 -0.005 0.000 0.967 60 H CA 0.468 56.513 56.048 -0.005 0.000 1.233 60 H CB 1.984 31.741 29.762 -0.009 0.000 1.445 60 H HN 0.392 nan 8.280 nan 0.000 0.494 61 V N 1.230 121.212 119.914 0.113 0.000 3.048 61 V HA 0.352 4.472 4.120 0.000 0.000 0.303 61 V C -1.661 174.449 176.094 0.026 0.000 1.214 61 V CA -0.752 61.581 62.300 0.055 0.000 0.984 61 V CB 2.869 34.715 31.823 0.039 0.000 1.054 61 V HN 0.060 nan 8.190 nan 0.000 0.430 62 I N 5.889 126.472 120.570 0.021 0.000 2.378 62 I HA 0.503 4.673 4.170 0.000 0.000 0.291 62 I C -1.127 174.988 176.117 -0.002 0.000 0.992 62 I CA -0.719 60.590 61.300 0.015 0.000 1.154 62 I CB 1.762 39.789 38.000 0.046 0.000 1.315 62 I HN 0.446 nan 8.210 nan 0.000 0.448 63 L N 8.595 129.802 121.223 -0.026 0.000 2.319 63 L HA 0.558 4.898 4.340 0.000 0.000 0.281 63 L C -0.849 175.992 176.870 -0.050 0.000 1.005 63 L CA -0.425 54.391 54.840 -0.040 0.000 0.828 63 L CB 1.536 43.561 42.059 -0.056 0.000 1.227 63 L HN 0.277 nan 8.230 nan 0.000 0.415 64 V N 4.540 124.431 119.914 -0.039 0.000 2.398 64 V HA 0.856 4.976 4.120 0.000 0.000 0.286 64 V C 0.104 176.174 176.094 -0.039 0.000 1.026 64 V CA -0.007 62.248 62.300 -0.075 0.000 0.868 64 V CB 1.250 33.070 31.823 -0.005 0.000 0.982 64 V HN 0.958 nan 8.190 nan 0.000 0.443 65 S N 3.078 118.681 115.700 -0.161 0.000 2.705 65 S HA 0.936 5.406 4.470 0.000 0.000 0.280 65 S C -0.421 174.026 174.600 -0.255 0.000 1.174 65 S CA -0.297 57.902 58.200 -0.002 0.000 0.823 65 S CB 2.003 65.201 63.200 -0.002 0.000 1.162 65 S HN 1.133 nan 8.310 nan 0.000 0.487 66 G N -0.043 108.769 108.800 0.020 0.000 2.524 66 G HA2 0.646 4.606 3.960 0.000 0.000 0.310 66 G HA3 0.646 4.606 3.960 0.000 0.000 0.310 66 G C -1.063 173.929 174.900 0.154 0.000 1.279 66 G CA -1.039 44.068 45.100 0.011 0.000 0.974 66 G HN 0.732 nan 8.290 nan 0.000 0.484 67 R N -0.205 120.363 120.500 0.113 0.000 2.543 67 R HA 0.685 5.025 4.340 0.000 0.000 0.268 67 R C 0.924 177.306 176.300 0.135 0.000 1.067 67 R CA 0.906 57.066 56.100 0.100 0.000 1.142 67 R CB 1.059 31.398 30.300 0.064 0.000 1.110 67 R HN 1.259 nan 8.270 nan 0.000 0.549 68 G N 0.753 109.628 108.800 0.125 0.000 2.545 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 68 G C 0.277 175.288 174.900 0.185 0.000 1.314 68 G CA -0.072 45.102 45.100 0.124 0.000 0.906 68 G HN 0.664 nan 8.290 nan 0.000 0.563 69 E N 0.401 120.659 120.200 0.096 0.000 2.358 69 E HA 0.315 4.665 4.350 0.000 0.000 0.195 69 E C 1.221 177.575 176.600 -0.410 0.000 1.010 69 E CA 0.734 57.150 56.400 0.026 0.000 0.856 69 E CB 0.158 29.927 29.700 0.115 0.000 0.795 69 E HN 0.944 nan 8.360 nan 0.000 0.504 70 G N -0.734 107.603 108.800 -0.771 0.000 2.684 70 G HA2 0.214 4.174 3.960 0.000 0.000 0.290 70 G HA3 0.214 4.174 3.960 0.000 0.000 0.290 70 G C -0.514 173.913 174.900 -0.788 0.000 1.425 70 G CA -0.822 43.355 45.100 -1.539 0.000 0.822 70 G HN 0.032 nan 8.290 nan 0.000 0.482 71 F N 0.004 119.544 119.950 -0.683 0.000 2.051 71 F HA 0.242 4.769 4.527 0.000 0.000 0.296 71 F C 0.958 176.824 175.800 0.110 0.000 1.122 71 F CA 1.316 59.229 58.000 -0.145 0.000 1.201 71 F CB 0.170 39.126 39.000 -0.072 0.000 0.978 71 F HN 0.624 nan 8.300 nan 0.000 0.472 72 C N -0.102 119.300 119.300 0.170 0.000 3.094 72 C HA 0.611 5.071 4.460 0.000 0.000 0.414 72 C C 0.651 175.831 174.990 0.316 0.000 0.993 72 C CA -0.471 58.616 59.018 0.115 0.000 1.217 72 C CB 0.349 27.991 27.740 -0.163 0.000 1.603 72 C HN 0.617 nan 8.230 nan 0.000 0.564 73 A N 3.364 126.306 122.820 0.204 0.000 2.275 73 A HA 0.670 4.990 4.320 0.000 0.000 0.212 73 A C 1.322 178.927 177.584 0.036 0.000 1.201 73 A CA 1.486 53.556 52.037 0.054 0.000 0.843 73 A CB -0.610 18.315 19.000 -0.126 0.000 0.873 73 A HN 2.736 nan 8.150 nan 0.000 0.492 74 G N -1.151 107.639 108.800 -0.017 0.000 2.416 74 G HA2 -0.023 3.937 3.960 0.000 0.000 0.203 74 G HA3 -0.023 3.937 3.960 0.000 0.000 0.203 74 G C -0.503 174.312 174.900 -0.142 0.000 1.227 74 G CA -0.562 44.511 45.100 -0.045 0.000 1.041 74 G HN 0.327 nan 8.290 nan 0.000 0.546 75 F N 2.921 122.883 119.950 0.020 0.000 2.443 75 F HA 0.488 5.016 4.527 0.000 0.000 0.353 75 F C 1.529 177.270 175.800 -0.098 0.000 1.101 75 F CA 1.106 59.090 58.000 -0.027 0.000 1.226 75 F CB 0.214 39.210 39.000 -0.006 0.000 1.140 75 F HN 0.935 nan 8.300 nan 0.000 0.557 93 Y N 2.072 122.369 120.300 -0.005 0.000 2.466 93 Y HA 0.409 4.959 4.550 0.000 0.000 0.272 93 Y C 1.547 177.451 175.900 0.008 0.000 1.169 93 Y CA -0.253 57.846 58.100 -0.002 0.000 1.285 93 Y CB -0.691 37.770 38.460 0.003 0.000 1.078 93 Y HN 0.206 nan 8.280 nan 0.000 0.523 94 E N 0.409 120.696 120.200 0.144 0.000 2.452 94 E HA 0.364 4.714 4.350 0.000 0.000 0.261 94 E C 1.530 178.175 176.600 0.075 0.000 0.987 94 E CA 0.480 56.935 56.400 0.091 0.000 0.926 94 E CB -0.611 29.122 29.700 0.055 0.000 0.934 94 E HN 0.646 nan 8.360 nan 0.000 0.452 95 G N 1.760 110.596 108.800 0.061 0.000 2.155 95 G HA2 -0.204 3.757 3.960 0.000 0.000 0.257 95 G HA3 -0.204 3.757 3.960 0.000 0.000 0.257 95 G C 0.731 175.656 174.900 0.041 0.000 0.983 95 G CA 1.599 46.726 45.100 0.045 0.000 0.676 95 G HN 1.878 nan 8.290 nan 0.000 0.528 96 T N -4.058 110.526 114.554 0.049 0.000 2.949 96 T HA 0.642 4.992 4.350 0.000 0.000 0.287 96 T C 1.257 175.955 174.700 -0.003 0.000 1.034 96 T CA 0.298 62.408 62.100 0.018 0.000 1.018 96 T CB 1.995 70.868 68.868 0.009 0.000 1.135 96 T HN 0.973 nan 8.240 nan 0.000 0.532 97 V N 0.836 120.731 119.914 -0.031 0.000 2.720 97 V HA 0.055 4.175 4.120 0.000 0.000 0.256 97 V C 1.825 177.883 176.094 -0.059 0.000 1.082 97 V CA 1.464 63.747 62.300 -0.029 0.000 1.101 97 V CB -1.003 30.803 31.823 -0.029 0.000 0.693 97 V HN 0.767 nan 8.190 nan 0.000 0.479 98 L N 1.018 122.144 121.223 -0.163 0.000 2.591 98 L HA 0.160 4.500 4.340 0.000 0.000 0.228 98 L C 1.281 178.100 176.870 -0.086 0.000 1.133 98 L CA 0.358 55.029 54.840 -0.281 0.000 0.880 98 L CB -0.613 40.913 42.059 -0.888 0.000 1.033 98 L HN 0.475 nan 8.230 nan 0.000 0.450 99 S N -0.109 115.612 115.700 0.035 0.000 2.563 99 S HA 0.071 4.541 4.470 0.000 0.000 0.284 99 S C 1.576 176.250 174.600 0.124 0.000 1.331 99 S CA -0.051 58.225 58.200 0.126 0.000 1.047 99 S CB 1.406 64.666 63.200 0.099 0.000 0.859 99 S HN 0.296 nan 8.310 nan 0.000 0.514 100 G N 2.114 110.998 108.800 0.141 0.000 2.469 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 100 G C 1.595 176.558 174.900 0.104 0.000 1.150 100 G CA 1.287 46.459 45.100 0.120 0.000 0.763 100 G HN 1.071 nan 8.290 nan 0.000 0.561 101 K N -0.024 120.431 120.400 0.092 0.000 2.057 101 K HA -0.017 4.303 4.320 0.000 0.000 0.206 101 K C 2.549 179.207 176.600 0.097 0.000 1.050 101 K CA 2.078 58.416 56.287 0.085 0.000 0.935 101 K CB -1.491 31.051 32.500 0.069 0.000 0.715 101 K HN 0.327 nan 8.250 nan 0.000 0.439 102 T N 0.891 115.501 114.554 0.094 0.000 2.708 102 T HA -0.157 4.193 4.350 0.000 0.000 0.266 102 T C 2.152 176.935 174.700 0.139 0.000 1.037 102 T CA 1.290 63.449 62.100 0.098 0.000 1.146 102 T CB -0.127 68.785 68.868 0.074 0.000 0.865 102 T HN 0.470 nan 8.240 nan 0.000 0.435 103 Q N 0.733 120.625 119.800 0.154 0.000 2.079 103 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 103 Q C 2.770 178.952 176.000 0.304 0.000 0.974 103 Q CA 1.464 57.406 55.803 0.233 0.000 0.840 103 Q CB -0.758 28.099 28.738 0.199 0.000 0.898 103 Q HN 0.567 nan 8.270 nan 0.000 0.430 104 A N 1.450 124.388 122.820 0.196 0.000 1.883 104 A HA -0.156 4.164 4.320 0.000 0.000 0.217 104 A C 2.627 180.339 177.584 0.214 0.000 1.186 104 A CA 2.407 54.549 52.037 0.175 0.000 0.624 104 A CB -1.383 17.682 19.000 0.108 0.000 0.822 104 A HN 0.352 nan 8.150 nan 0.000 0.444 105 L N -0.297 121.032 121.223 0.176 0.000 2.081 105 L HA -0.173 4.167 4.340 0.000 0.000 0.212 105 L C 2.197 179.193 176.870 0.210 0.000 1.080 105 L CA 3.109 58.047 54.840 0.163 0.000 0.754 105 L CB -2.053 40.081 42.059 0.125 0.000 0.893 105 L HN 0.626 nan 8.230 nan 0.000 0.433 106 N N -1.912 116.939 118.700 0.251 0.000 2.571 106 N HA -0.092 4.648 4.740 0.000 0.000 0.189 106 N C 1.425 177.110 175.510 0.291 0.000 1.154 106 N CA 0.564 53.776 53.050 0.271 0.000 0.907 106 N CB -0.439 38.194 38.487 0.243 0.000 0.977 106 N HN 0.805 nan 8.380 nan 0.000 0.449 107 H N -1.058 118.178 119.070 0.277 0.000 2.672 107 H HA 0.181 4.737 4.556 0.000 0.000 0.277 107 H C -0.124 175.329 175.328 0.207 0.000 1.074 107 H CA -0.302 55.868 56.048 0.203 0.000 1.173 107 H CB 0.832 30.641 29.762 0.078 0.000 1.558 107 H HN 0.115 nan 8.280 nan 0.000 0.539 108 L N 3.625 125.001 121.223 0.255 0.000 2.499 108 L HA 0.013 4.353 4.340 0.000 0.000 0.273 108 L C -0.846 176.055 176.870 0.052 0.000 1.195 108 L CA -1.083 53.841 54.840 0.140 0.000 0.882 108 L CB 0.648 42.775 42.059 0.112 0.000 1.133 108 L HN 0.050 nan 8.230 nan 0.000 0.483 109 P HA -0.082 nan 4.420 nan 0.000 0.218 109 P C 0.195 177.395 177.300 -0.168 0.000 1.152 109 P CA 0.948 63.748 63.100 -0.500 0.000 0.826 109 P CB 0.285 31.601 31.700 -0.639 0.000 0.790 110 D N 0.437 120.797 120.400 -0.067 0.000 2.722 110 D HA 0.211 4.851 4.640 0.000 0.000 0.239 110 D C 0.175 176.494 176.300 0.032 0.000 1.249 110 D CA 0.265 54.257 54.000 -0.013 0.000 0.830 110 D CB 0.481 41.272 40.800 -0.016 0.000 1.025 110 D HN 0.335 nan 8.370 nan 0.000 0.486 111 E N 0.317 120.558 120.200 0.068 0.000 2.390 111 E HA 0.335 4.685 4.350 0.000 0.000 0.277 111 E C -2.621 174.069 176.600 0.150 0.000 0.939 111 E CA -1.965 54.490 56.400 0.091 0.000 0.769 111 E CB 2.277 32.031 29.700 0.090 0.000 1.251 111 E HN -0.166 nan 8.360 nan 0.000 0.450 112 P HA -0.011 nan 4.420 nan 0.000 0.264 112 P C -0.707 176.704 177.300 0.185 0.000 1.193 112 P CA -0.041 63.140 63.100 0.135 0.000 0.763 112 P CB 0.196 31.917 31.700 0.036 0.000 0.810 113 W N 2.076 123.382 121.300 0.009 0.000 2.367 113 W HA 0.525 5.185 4.660 0.000 0.000 0.369 113 W C -0.799 175.672 176.519 -0.079 0.000 1.276 113 W CA -0.702 56.625 57.345 -0.031 0.000 1.415 113 W CB 0.396 29.820 29.460 -0.059 0.000 1.306 113 W HN 0.211 nan 8.180 nan 0.000 0.669 114 D N 1.488 121.821 120.400 -0.111 0.000 2.454 114 D HA 0.299 4.939 4.640 0.000 0.000 0.247 114 D C -1.926 174.184 176.300 -0.318 0.000 1.129 114 D CA -2.314 51.521 54.000 -0.275 0.000 0.877 114 D CB 2.056 42.803 40.800 -0.089 0.000 1.082 114 D HN -0.145 nan 8.370 nan 0.000 0.537 115 P HA -0.038 nan 4.420 nan 0.000 0.222 115 P C 1.575 178.822 177.300 -0.089 0.000 1.147 115 P CA 0.752 63.569 63.100 -0.473 0.000 0.790 115 P CB 0.272 31.578 31.700 -0.657 0.000 0.780 116 M N -1.666 117.872 119.600 -0.104 0.000 2.334 116 M HA -0.026 4.454 4.480 0.000 0.000 0.266 116 M C 1.944 178.288 176.300 0.073 0.000 1.082 116 M CA 1.031 56.334 55.300 0.006 0.000 1.141 116 M CB -1.352 31.214 32.600 -0.055 0.000 1.380 116 M HN -0.165 nan 8.290 nan 0.000 0.440 117 V N 0.873 120.808 119.914 0.034 0.000 2.332 117 V HA -0.297 3.823 4.120 0.000 0.000 0.248 117 V C 1.974 178.128 176.094 0.100 0.000 1.055 117 V CA 2.326 64.663 62.300 0.060 0.000 1.038 117 V CB -0.837 31.022 31.823 0.060 0.000 0.651 117 V HN 0.410 nan 8.190 nan 0.000 0.450 118 D N -1.500 118.982 120.400 0.137 0.000 2.117 118 D HA -0.239 4.401 4.640 0.000 0.000 0.198 118 D C 2.047 178.434 176.300 0.144 0.000 0.982 118 D CA 1.228 55.332 54.000 0.174 0.000 0.828 118 D CB -0.192 40.755 40.800 0.246 0.000 0.967 118 D HN 0.535 nan 8.370 nan 0.000 0.464 119 Y N 1.154 121.480 120.300 0.043 0.000 2.165 119 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 119 Y C 2.135 178.041 175.900 0.010 0.000 1.155 119 Y CA 1.695 59.807 58.100 0.020 0.000 1.164 119 Y CB -0.196 38.256 38.460 -0.013 0.000 0.978 119 Y HN 0.056 nan 8.280 nan 0.000 0.513 120 Q N -0.720 119.102 119.800 0.038 0.000 2.170 120 Q HA -0.229 4.111 4.340 0.000 0.000 0.203 120 Q C 2.325 178.236 176.000 -0.148 0.000 0.976 120 Q CA 1.626 57.390 55.803 -0.066 0.000 0.858 120 Q CB -0.191 28.551 28.738 0.008 0.000 0.907 120 Q HN 0.545 nan 8.270 nan 0.000 0.433 121 M N -0.023 119.532 119.600 -0.075 0.000 2.134 121 M HA -0.104 4.376 4.480 0.000 0.000 0.262 121 M C 2.038 178.354 176.300 0.028 0.000 1.076 121 M CA 1.465 56.745 55.300 -0.033 0.000 1.143 121 M CB -0.210 32.435 32.600 0.074 0.000 1.346 121 M HN 0.262 nan 8.290 nan 0.000 0.421 122 M N 0.801 120.409 119.600 0.013 0.000 2.254 122 M HA -0.073 4.407 4.480 0.000 0.000 0.265 122 M C 2.226 178.493 176.300 -0.055 0.000 1.066 122 M CA 2.049 57.385 55.300 0.060 0.000 1.123 122 M CB -0.742 31.839 32.600 -0.032 0.000 1.388 122 M HN 0.476 nan 8.290 nan 0.000 0.425 123 S N -0.189 115.310 115.700 -0.334 0.000 2.419 123 S HA -0.174 4.296 4.470 0.000 0.000 0.235 123 S C 2.045 176.498 174.600 -0.246 0.000 1.019 123 S CA 1.246 59.197 58.200 -0.415 0.000 0.982 123 S CB -0.666 61.977 63.200 -0.929 0.000 0.789 123 S HN 0.640 nan 8.310 nan 0.000 0.490 124 R N -0.595 119.766 120.500 -0.232 0.000 2.161 124 R HA 0.223 4.563 4.340 0.000 0.000 0.213 124 R C 1.789 177.891 176.300 -0.330 0.000 1.055 124 R CA 0.949 56.896 56.100 -0.255 0.000 0.996 124 R CB -0.375 29.759 30.300 -0.277 0.000 0.901 124 R HN 0.431 nan 8.270 nan 0.000 0.456 125 F N 0.328 120.122 119.950 -0.260 0.000 2.075 125 F HA -0.229 4.298 4.527 0.000 0.000 0.297 125 F C 2.396 177.648 175.800 -0.913 0.000 1.113 125 F CA 1.282 58.987 58.000 -0.492 0.000 1.218 125 F CB -0.662 38.239 39.000 -0.165 0.000 0.984 125 F HN -0.250 nan 8.300 nan 0.000 0.472 126 V N 0.091 119.843 119.914 -0.270 0.000 2.407 126 V HA -0.300 3.820 4.120 0.000 0.000 0.248 126 V C 2.471 178.474 176.094 -0.152 0.000 1.055 126 V CA 2.036 64.258 62.300 -0.129 0.000 1.049 126 V CB -0.707 31.173 31.823 0.096 0.000 0.662 126 V HN 0.260 nan 8.190 nan 0.000 0.455 127 R N 0.282 120.688 120.500 -0.157 0.000 2.083 127 R HA -0.160 4.180 4.340 0.000 0.000 0.237 127 R C 2.368 178.603 176.300 -0.108 0.000 1.137 127 R CA 1.915 57.950 56.100 -0.109 0.000 0.951 127 R CB -0.799 29.434 30.300 -0.112 0.000 0.851 127 R HN 0.534 nan 8.270 nan 0.000 0.434 128 G N 0.324 109.020 108.800 -0.173 0.000 2.446 128 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 128 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 128 G C 1.095 176.049 174.900 0.089 0.000 1.168 128 G CA 0.708 45.767 45.100 -0.068 0.000 0.771 128 G HN 0.263 nan 8.290 nan 0.000 0.551 129 F N 1.860 121.800 119.950 -0.017 0.000 2.134 129 F HA 0.059 4.587 4.527 0.000 0.000 0.299 129 F C 2.997 178.550 175.800 -0.411 0.000 1.097 129 F CA 0.146 58.094 58.000 -0.086 0.000 1.264 129 F CB -1.195 37.817 39.000 0.020 0.000 1.001 129 F HN 0.260 nan 8.300 nan 0.000 0.479 130 A N -0.005 122.562 122.820 -0.421 0.000 2.216 130 A HA -0.101 4.219 4.320 0.000 0.000 0.214 130 A C 2.321 179.877 177.584 -0.046 0.000 1.160 130 A CA 1.290 53.015 52.037 -0.520 0.000 0.725 130 A CB -1.040 17.907 19.000 -0.089 0.000 0.784 130 A HN 0.416 nan 8.150 nan 0.000 0.472 131 S N 0.239 115.951 115.700 0.020 0.000 2.400 131 S HA -0.144 4.326 4.470 0.000 0.000 0.232 131 S C 1.733 176.377 174.600 0.075 0.000 1.025 131 S CA 1.421 59.671 58.200 0.083 0.000 0.993 131 S CB -0.732 62.519 63.200 0.085 0.000 0.808 131 S HN 0.513 nan 8.310 nan 0.000 0.478 132 L N 0.027 121.290 121.223 0.067 0.000 2.265 132 L HA 0.038 4.379 4.340 0.000 0.000 0.215 132 L C 2.790 179.686 176.870 0.043 0.000 1.117 132 L CA 1.563 56.451 54.840 0.080 0.000 0.782 132 L CB -0.463 41.671 42.059 0.125 0.000 0.914 132 L HN 0.451 nan 8.230 nan 0.000 0.441 133 M N -1.494 118.102 119.600 -0.006 0.000 2.429 133 M HA -0.067 4.413 4.480 0.000 0.000 0.265 133 M C 1.982 178.149 176.300 -0.221 0.000 1.120 133 M CA 1.289 56.509 55.300 -0.134 0.000 1.173 133 M CB 0.111 32.589 32.600 -0.203 0.000 1.343 133 M HN 0.206 nan 8.290 nan 0.000 0.464 134 H N 0.039 119.138 119.070 0.048 0.000 2.553 134 H HA 0.136 4.692 4.556 0.000 0.000 0.265 134 H C 1.064 176.407 175.328 0.026 0.000 0.964 134 H CA 0.365 56.431 56.048 0.031 0.000 1.156 134 H CB -0.621 29.154 29.762 0.022 0.000 1.411 134 H HN 0.510 nan 8.280 nan 0.000 0.558 135 C N 1.161 120.528 119.300 0.112 0.000 2.745 135 C HA 0.066 4.526 4.460 0.000 0.000 0.387 135 C C 1.812 176.836 174.990 0.056 0.000 1.312 135 C CA -0.838 58.227 59.018 0.079 0.000 2.204 135 C CB 1.138 28.918 27.740 0.066 0.000 2.686 135 C HN 0.329 nan 8.230 nan 0.000 0.705 136 D N 0.534 120.959 120.400 0.043 0.000 2.144 136 D HA -0.020 4.620 4.640 0.000 0.000 0.200 136 D C 0.798 177.108 176.300 0.017 0.000 0.978 136 D CA 1.415 55.431 54.000 0.027 0.000 0.833 136 D CB -0.024 40.785 40.800 0.016 0.000 0.961 136 D HN 0.667 nan 8.370 nan 0.000 0.470 137 K N 0.507 120.919 120.400 0.020 0.000 2.106 137 K HA 0.387 4.707 4.320 0.000 0.000 0.246 137 K C -2.572 174.041 176.600 0.021 0.000 0.987 137 K CA -1.913 54.383 56.287 0.014 0.000 0.904 137 K CB 0.990 33.499 32.500 0.015 0.000 1.071 137 K HN -0.200 nan 8.250 nan 0.000 0.453 138 P HA -0.025 nan 4.420 nan 0.000 0.268 138 P C -0.920 176.393 177.300 0.021 0.000 1.205 138 P CA 0.037 63.147 63.100 0.018 0.000 0.771 138 P CB 0.494 32.205 31.700 0.018 0.000 0.858 139 T N -0.431 114.133 114.554 0.017 0.000 2.841 139 T HA 0.627 4.977 4.350 0.000 0.000 0.283 139 T C -0.622 174.079 174.700 0.003 0.000 1.000 139 T CA -0.748 61.363 62.100 0.019 0.000 0.977 139 T CB 0.827 69.716 68.868 0.036 0.000 0.979 139 T HN 0.020 nan 8.240 nan 0.000 0.446 140 V N 2.991 122.901 119.914 -0.007 0.000 2.487 140 V HA 0.549 4.669 4.120 0.000 0.000 0.298 140 V C -0.325 175.744 176.094 -0.042 0.000 1.028 140 V CA -0.870 61.413 62.300 -0.029 0.000 0.860 140 V CB 1.886 33.690 31.823 -0.032 0.000 0.991 140 V HN 0.893 nan 8.190 nan 0.000 0.427 141 V N 4.747 124.613 119.914 -0.079 0.000 2.398 141 V HA 0.427 4.547 4.120 0.000 0.000 0.286 141 V C 0.089 176.062 176.094 -0.200 0.000 1.026 141 V CA -0.695 61.516 62.300 -0.148 0.000 0.868 141 V CB 1.739 33.422 31.823 -0.233 0.000 0.982 141 V HN 0.837 nan 8.190 nan 0.000 0.443 142 K N 5.883 126.180 120.400 -0.172 0.000 2.263 142 K HA 0.583 4.903 4.320 0.000 0.000 0.272 142 K C -1.108 175.389 176.600 -0.171 0.000 1.033 142 K CA -0.484 55.724 56.287 -0.131 0.000 0.884 142 K CB 0.861 33.330 32.500 -0.052 0.000 1.107 142 K HN 0.610 nan 8.250 nan 0.000 0.460 143 I N 6.357 126.808 120.570 -0.198 0.000 2.330 143 I HA 0.205 4.375 4.170 0.000 0.000 0.289 143 I C 0.112 176.237 176.117 0.013 0.000 1.001 143 I CA -0.848 60.343 61.300 -0.182 0.000 1.193 143 I CB 0.907 38.748 38.000 -0.264 0.000 1.345 143 I HN 0.672 nan 8.210 nan 0.000 0.461 144 H N 4.599 123.636 119.070 -0.056 0.000 2.670 144 H HA 0.682 5.238 4.556 -0.000 0.000 0.361 144 H C 0.514 175.777 175.328 -0.109 0.000 1.169 144 H CA -0.139 55.869 56.048 -0.066 0.000 1.198 144 H CB 1.481 31.207 29.762 -0.059 0.000 1.700 144 H HN 0.723 nan 8.280 nan 0.000 0.542 145 G N 1.238 109.919 108.800 -0.198 0.000 2.889 145 G HA2 -0.329 3.631 3.960 0.000 0.000 0.308 145 G HA3 -0.329 3.631 3.960 0.000 0.000 0.308 145 G C -0.590 174.209 174.900 -0.168 0.000 1.248 145 G CA 1.102 46.026 45.100 -0.295 0.000 0.982 145 G HN 1.057 nan 8.290 nan 0.000 0.571 146 Y N -1.693 118.562 120.300 -0.075 0.000 2.499 146 Y HA 0.729 5.279 4.550 -0.000 0.000 0.347 146 Y C -0.099 175.849 175.900 0.080 0.000 0.987 146 Y CA -1.560 56.544 58.100 0.006 0.000 1.044 146 Y CB 1.565 40.035 38.460 0.016 0.000 1.245 146 Y HN 0.934 nan 8.280 nan 0.000 0.461 147 C N 4.994 124.472 119.300 0.296 0.000 2.801 147 C HA 0.809 5.270 4.460 0.000 0.000 0.296 147 C C -0.823 174.351 174.990 0.306 0.000 1.054 147 C CA -0.379 58.844 59.018 0.341 0.000 1.442 147 C CB -0.980 26.882 27.740 0.203 0.000 1.860 147 C HN 0.938 nan 8.230 nan 0.000 0.459 148 V N 4.112 124.203 119.914 0.296 0.000 2.914 148 V HA 1.031 5.151 4.120 0.000 0.000 0.314 148 V C 0.664 176.861 176.094 0.172 0.000 1.084 148 V CA 0.230 62.661 62.300 0.217 0.000 0.963 148 V CB 0.811 32.708 31.823 0.123 0.000 1.025 148 V HN 2.379 nan 8.190 nan 0.000 0.432 149 A N 2.747 125.622 122.820 0.090 0.000 5.479 149 A HA -0.178 4.142 4.320 0.000 0.000 0.301 149 A C 1.798 179.524 177.584 0.237 0.000 1.961 149 A CA 2.036 53.960 52.037 -0.188 0.000 0.716 149 A CB -2.179 16.723 19.000 -0.163 0.000 1.266 149 A HN 2.714 nan 8.150 nan 0.000 0.372 150 G N -0.860 108.102 108.800 0.270 0.000 2.479 150 G HA2 0.175 4.135 3.960 0.000 0.000 0.220 150 G HA3 0.175 4.135 3.960 0.000 0.000 0.220 150 G C 1.750 176.692 174.900 0.070 0.000 1.115 150 G CA 1.865 47.153 45.100 0.314 0.000 0.757 150 G HN 2.051 nan 8.290 nan 0.000 0.560 151 G N 0.812 109.666 108.800 0.090 0.000 2.469 151 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 151 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 151 G C 1.967 177.010 174.900 0.239 0.000 1.136 151 G CA 2.123 47.314 45.100 0.151 0.000 0.759 151 G HN 0.590 nan 8.290 nan 0.000 0.562 152 T N -1.698 113.027 114.554 0.285 0.000 2.985 152 T HA -0.019 4.331 4.350 0.000 0.000 0.266 152 T C 1.752 176.523 174.700 0.117 0.000 1.076 152 T CA 1.340 63.573 62.100 0.222 0.000 1.135 152 T CB -0.131 69.000 68.868 0.439 0.000 0.890 152 T HN 0.143 nan 8.240 nan 0.000 0.480 153 D N 1.347 121.886 120.400 0.232 0.000 2.182 153 D HA -0.001 4.639 4.640 0.000 0.000 0.201 153 D C 1.938 178.370 176.300 0.220 0.000 0.986 153 D CA 0.905 55.073 54.000 0.281 0.000 0.847 153 D CB -0.091 41.027 40.800 0.530 0.000 0.942 153 D HN 0.484 nan 8.370 nan 0.000 0.467 154 I N 0.952 121.466 120.570 -0.093 0.000 2.260 154 I HA -0.131 4.039 4.170 0.000 0.000 0.237 154 I C 2.604 178.819 176.117 0.164 0.000 1.075 154 I CA 0.707 61.953 61.300 -0.090 0.000 1.376 154 I CB -0.337 37.531 38.000 -0.222 0.000 1.107 154 I HN -0.122 nan 8.210 nan 0.000 0.420 155 A N 0.928 123.842 122.820 0.156 0.000 1.917 155 A HA -0.211 4.109 4.320 0.000 0.000 0.219 155 A C 2.109 179.656 177.584 -0.060 0.000 1.182 155 A CA 1.758 53.804 52.037 0.014 0.000 0.633 155 A CB -0.879 18.039 19.000 -0.137 0.000 0.819 155 A HN 0.344 nan 8.150 nan 0.000 0.448 156 L N -0.980 120.161 121.223 -0.136 0.000 2.362 156 L HA -0.069 4.271 4.340 0.000 0.000 0.219 156 L C 1.996 178.735 176.870 -0.218 0.000 1.134 156 L CA 1.583 56.270 54.840 -0.256 0.000 0.807 156 L CB -0.977 40.797 42.059 -0.475 0.000 0.927 156 L HN 0.518 nan 8.230 nan 0.000 0.447 157 H N -1.015 118.029 119.070 -0.044 0.000 2.495 157 H HA 0.202 4.758 4.556 0.000 0.000 0.287 157 H C 1.365 176.672 175.328 -0.034 0.000 1.033 157 H CA 0.361 56.395 56.048 -0.023 0.000 1.307 157 H CB 0.009 29.801 29.762 0.050 0.000 1.401 157 H HN 0.335 nan 8.280 nan 0.000 0.555 158 A N 0.654 123.519 122.820 0.075 0.000 2.466 158 A HA -0.052 4.268 4.320 0.000 0.000 0.238 158 A C 0.915 178.494 177.584 -0.008 0.000 1.074 158 A CA -0.032 52.023 52.037 0.031 0.000 0.774 158 A CB 0.316 19.316 19.000 0.000 0.000 1.015 158 A HN 0.342 nan 8.150 nan 0.000 0.498 159 D N -0.142 120.254 120.400 -0.007 0.000 2.149 159 D HA -0.026 4.614 4.640 0.000 0.000 0.201 159 D C 0.090 176.376 176.300 -0.024 0.000 0.972 159 D CA 1.307 55.298 54.000 -0.016 0.000 0.835 159 D CB 0.222 41.017 40.800 -0.008 0.000 0.966 159 D HN 0.527 nan 8.370 nan 0.000 0.476 160 Q N 0.466 120.249 119.800 -0.028 0.000 2.323 160 Q HA 0.435 4.775 4.340 0.000 0.000 0.271 160 Q C -0.926 175.039 176.000 -0.058 0.000 1.048 160 Q CA -0.534 55.248 55.803 -0.036 0.000 0.792 160 Q CB 3.301 32.022 28.738 -0.029 0.000 1.280 160 Q HN -0.155 nan 8.270 nan 0.000 0.441 161 V N 3.856 123.730 119.914 -0.067 0.000 2.409 161 V HA 0.556 4.676 4.120 0.000 0.000 0.291 161 V C -0.263 175.782 176.094 -0.080 0.000 1.020 161 V CA -0.738 61.503 62.300 -0.098 0.000 0.848 161 V CB 1.922 33.678 31.823 -0.111 0.000 0.990 161 V HN 0.712 nan 8.190 nan 0.000 0.430 162 I N 4.151 124.664 120.570 -0.094 0.000 2.465 162 I HA 0.889 5.059 4.170 0.000 0.000 0.291 162 I C -0.220 175.847 176.117 -0.083 0.000 1.014 162 I CA -0.377 60.880 61.300 -0.072 0.000 1.093 162 I CB 1.576 39.542 38.000 -0.057 0.000 1.267 162 I HN 0.731 nan 8.210 nan 0.000 0.431 163 A N 5.896 128.679 122.820 -0.061 0.000 2.422 163 A HA 0.838 5.158 4.320 0.000 0.000 0.302 163 A C -0.466 177.099 177.584 -0.031 0.000 1.041 163 A CA -0.478 51.526 52.037 -0.056 0.000 0.708 163 A CB 1.408 20.372 19.000 -0.060 0.000 1.257 163 A HN 1.008 nan 8.150 nan 0.000 0.414 164 A N 1.067 123.879 122.820 -0.014 0.000 2.540 164 A HA 0.455 4.775 4.320 0.000 0.000 0.239 164 A C 1.549 179.125 177.584 -0.013 0.000 1.061 164 A CA 0.503 52.538 52.037 -0.003 0.000 0.758 164 A CB -0.222 18.792 19.000 0.023 0.000 0.991 164 A HN 2.241 nan 8.150 nan 0.000 0.502 165 A N 1.992 124.803 122.820 -0.015 0.000 1.986 165 A HA -0.182 4.138 4.320 0.000 0.000 0.220 165 A C 1.479 179.049 177.584 -0.022 0.000 1.171 165 A CA 2.065 54.089 52.037 -0.022 0.000 0.640 165 A CB -0.428 18.561 19.000 -0.020 0.000 0.811 165 A HN 0.934 nan 8.150 nan 0.000 0.451 166 D N -0.530 119.864 120.400 -0.011 0.000 2.340 166 D HA 0.390 5.030 4.640 0.000 0.000 0.217 166 D C 0.652 176.952 176.300 0.001 0.000 1.081 166 D CA 0.421 54.417 54.000 -0.006 0.000 0.842 166 D CB -0.645 40.156 40.800 0.001 0.000 0.934 166 D HN 0.392 nan 8.370 nan 0.000 0.511 167 A N 0.694 123.513 122.820 -0.002 0.000 2.448 167 A HA 0.243 4.563 4.320 0.000 0.000 0.239 167 A C 0.321 177.918 177.584 0.021 0.000 1.080 167 A CA -0.244 51.796 52.037 0.005 0.000 0.779 167 A CB 0.251 19.246 19.000 -0.009 0.000 1.026 167 A HN 0.219 nan 8.150 nan 0.000 0.499 168 K N 1.417 121.852 120.400 0.059 0.000 2.339 168 K HA 0.626 4.946 4.320 0.000 0.000 0.264 168 K C -1.577 175.091 176.600 0.113 0.000 0.986 168 K CA -0.205 56.127 56.287 0.075 0.000 0.866 168 K CB 0.514 33.071 32.500 0.094 0.000 1.103 168 K HN 0.603 nan 8.250 nan 0.000 0.441 169 I N 3.642 124.274 120.570 0.104 0.000 2.499 169 I HA 0.595 4.765 4.170 0.000 0.000 0.288 169 I C 0.102 176.351 176.117 0.219 0.000 1.048 169 I CA -0.590 60.815 61.300 0.175 0.000 1.062 169 I CB 2.150 40.245 38.000 0.157 0.000 1.238 169 I HN 0.922 nan 8.210 nan 0.000 0.426 170 G N 4.068 113.051 108.800 0.304 0.000 2.323 170 G HA2 0.200 4.160 3.960 0.000 0.000 0.291 170 G HA3 0.200 4.160 3.960 0.000 0.000 0.291 170 G C -2.328 172.728 174.900 0.260 0.000 1.278 170 G CA -0.502 44.725 45.100 0.212 0.000 0.860 170 G HN 0.348 nan 8.290 nan 0.000 0.504 171 Y N 1.634 121.896 120.300 -0.063 0.000 2.662 171 Y HA 0.483 5.033 4.550 -0.000 0.000 0.358 171 Y C -1.828 174.066 175.900 -0.009 0.000 1.041 171 Y CA -1.810 56.302 58.100 0.020 0.000 1.184 171 Y CB 2.138 40.582 38.460 -0.027 0.000 1.114 171 Y HN 0.281 nan 8.280 nan 0.000 0.650 172 P HA -0.086 nan 4.420 nan 0.000 0.219 172 P C -1.664 175.585 177.300 -0.084 0.000 1.146 172 P CA 1.142 64.206 63.100 -0.059 0.000 0.808 172 P CB -0.457 31.211 31.700 -0.053 0.000 0.779 173 P HA -0.014 nan 4.420 nan 0.000 0.239 173 P C 1.378 178.741 177.300 0.105 0.000 1.184 173 P CA 0.877 63.918 63.100 -0.099 0.000 0.760 173 P CB -0.645 30.982 31.700 -0.123 0.000 0.884 174 M N -0.843 118.901 119.600 0.241 0.000 2.195 174 M HA -0.168 4.312 4.480 0.000 0.000 0.260 174 M C 1.837 178.175 176.300 0.064 0.000 1.066 174 M CA 1.759 57.165 55.300 0.177 0.000 1.089 174 M CB -1.024 31.663 32.600 0.145 0.000 1.377 174 M HN 0.037 nan 8.290 nan 0.000 0.411 175 R N -0.960 119.552 120.500 0.020 0.000 2.096 175 R HA 0.011 4.351 4.340 0.000 0.000 0.235 175 R C 0.659 176.939 176.300 -0.034 0.000 1.127 175 R CA 0.782 56.873 56.100 -0.015 0.000 0.968 175 R CB 0.097 30.375 30.300 -0.037 0.000 0.861 175 R HN 0.261 nan 8.270 nan 0.000 0.440 176 V N -1.928 117.943 119.914 -0.071 0.000 2.971 176 V HA 0.148 4.269 4.120 0.000 0.000 0.281 176 V C -1.830 174.209 176.094 -0.092 0.000 1.470 176 V CA -0.578 61.678 62.300 -0.073 0.000 0.966 176 V CB 1.452 33.227 31.823 -0.081 0.000 1.156 176 V HN 0.627 nan 8.190 nan 0.000 0.441 177 W N 3.735 124.900 121.300 -0.226 0.000 1.266 177 W HA -0.029 4.631 4.660 -0.000 0.000 0.245 177 W C 0.239 176.715 176.519 -0.071 0.000 1.005 177 W CA 1.339 58.560 57.345 -0.206 0.000 0.396 177 W CB -1.406 27.796 29.460 -0.430 0.000 2.016 177 W HN 1.766 nan 8.180 nan 0.000 1.120 178 G N -0.030 108.772 108.800 0.005 0.000 2.698 178 G HA2 0.610 4.570 3.960 0.000 0.000 0.293 178 G HA3 0.610 4.570 3.960 0.000 0.000 0.293 178 G C -1.639 173.390 174.900 0.216 0.000 1.437 178 G CA -0.161 44.987 45.100 0.080 0.000 0.852 178 G HN 0.463 nan 8.290 nan 0.000 0.499 179 V N 1.198 121.196 119.914 0.140 0.000 2.638 179 V HA 0.470 4.590 4.120 0.000 0.000 0.306 179 V C -2.344 173.666 176.094 -0.140 0.000 1.052 179 V CA -1.751 60.563 62.300 0.023 0.000 0.885 179 V CB 2.620 34.510 31.823 0.113 0.000 0.999 179 V HN 0.606 nan 8.190 nan 0.000 0.424 180 P HA 0.076 nan 4.420 nan 0.000 0.260 180 P C 0.589 177.903 177.300 0.023 0.000 1.207 180 P CA 0.307 63.131 63.100 -0.459 0.000 0.780 180 P CB 0.676 32.244 31.700 -0.220 0.000 0.789 181 A N 5.025 127.934 122.820 0.148 0.000 1.969 181 A HA -0.096 4.224 4.320 0.000 0.000 0.218 181 A C 2.121 179.833 177.584 0.214 0.000 1.169 181 A CA 1.710 53.854 52.037 0.178 0.000 0.635 181 A CB -1.159 17.953 19.000 0.187 0.000 0.810 181 A HN 0.474 nan 8.150 nan 0.000 0.445 182 A N -1.229 121.753 122.820 0.270 0.000 2.019 182 A HA 0.281 4.601 4.320 0.000 0.000 0.219 182 A C 2.103 179.768 177.584 0.134 0.000 1.164 182 A CA 1.607 53.798 52.037 0.255 0.000 0.644 182 A CB -1.205 17.923 19.000 0.213 0.000 0.805 182 A HN 1.930 nan 8.150 nan 0.000 0.449 183 G N -1.460 107.423 108.800 0.138 0.000 2.225 183 G HA2 -0.255 3.706 3.960 0.000 0.000 0.267 183 G HA3 -0.255 3.706 3.960 0.000 0.000 0.267 183 G C 0.536 175.540 174.900 0.173 0.000 1.024 183 G CA 0.606 45.804 45.100 0.163 0.000 0.784 183 G HN 0.544 nan 8.290 nan 0.000 0.507 184 L N -2.332 118.907 121.223 0.027 0.000 2.585 184 L HA 0.228 4.568 4.340 0.000 0.000 0.226 184 L C 2.475 179.319 176.870 -0.044 0.000 1.113 184 L CA -0.154 54.666 54.840 -0.032 0.000 0.876 184 L CB -0.172 41.705 42.059 -0.304 0.000 1.072 184 L HN 0.416 nan 8.230 nan 0.000 0.468 185 W N 0.714 122.033 121.300 0.033 0.000 2.335 185 W HA -0.220 4.440 4.660 -0.000 0.000 0.311 185 W C 2.685 179.181 176.519 -0.038 0.000 1.213 185 W CA 1.347 58.694 57.345 0.005 0.000 1.274 185 W CB -0.300 29.155 29.460 -0.008 0.000 1.148 185 W HN 0.107 nan 8.180 nan 0.000 0.498 186 A N -0.728 122.159 122.820 0.111 0.000 1.930 186 A HA -0.187 4.133 4.320 0.000 0.000 0.217 186 A C 1.716 179.196 177.584 -0.173 0.000 1.175 186 A CA 1.540 53.529 52.037 -0.080 0.000 0.627 186 A CB -1.087 17.802 19.000 -0.186 0.000 0.815 186 A HN 0.391 nan 8.150 nan 0.000 0.443 187 H N -0.540 118.539 119.070 0.015 0.000 2.423 187 H HA -0.012 4.544 4.556 0.000 0.000 0.297 187 H C 1.867 177.178 175.328 -0.029 0.000 1.075 187 H CA 1.452 57.492 56.048 -0.015 0.000 1.342 187 H CB 0.031 29.774 29.762 -0.032 0.000 1.395 187 H HN 0.309 nan 8.280 nan 0.000 0.530 188 R N 0.141 120.673 120.500 0.052 0.000 2.189 188 R HA 0.161 4.501 4.340 0.000 0.000 0.203 188 R C 2.102 178.427 176.300 0.041 0.000 1.012 188 R CA 0.193 56.300 56.100 0.012 0.000 1.015 188 R CB 0.137 30.394 30.300 -0.073 0.000 0.938 188 R HN 0.308 nan 8.270 nan 0.000 0.472 189 L N -0.978 120.281 121.223 0.059 0.000 2.749 189 L HA 0.288 4.629 4.340 0.000 0.000 0.242 189 L C 0.490 177.325 176.870 -0.058 0.000 1.103 189 L CA 0.260 55.129 54.840 0.047 0.000 0.906 189 L CB 0.412 42.559 42.059 0.148 0.000 1.228 189 L HN 0.281 nan 8.230 nan 0.000 0.517 190 G N 0.795 109.559 108.800 -0.060 0.000 2.781 190 G HA2 -0.303 3.657 3.960 0.000 0.000 0.683 190 G HA3 -0.303 3.657 3.960 0.000 0.000 0.683 190 G C -0.008 174.819 174.900 -0.122 0.000 1.390 190 G CA 0.028 45.068 45.100 -0.099 0.000 0.850 190 G HN 0.226 nan 8.290 nan 0.000 0.557 191 D N -0.172 120.153 120.400 -0.125 0.000 2.104 191 D HA -0.090 4.550 4.640 0.000 0.000 0.194 191 D C 2.480 178.674 176.300 -0.177 0.000 0.994 191 D CA 2.483 56.403 54.000 -0.133 0.000 0.830 191 D CB 0.032 40.770 40.800 -0.104 0.000 0.959 191 D HN 0.569 nan 8.370 nan 0.000 0.452 192 Q N -0.229 119.459 119.800 -0.187 0.000 2.020 192 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 192 Q C 2.414 178.245 176.000 -0.281 0.000 0.982 192 Q CA 1.531 57.204 55.803 -0.217 0.000 0.838 192 Q CB -0.075 28.537 28.738 -0.211 0.000 0.899 192 Q HN 0.226 nan 8.270 nan 0.000 0.423 193 R N -0.160 120.126 120.500 -0.356 0.000 2.119 193 R HA 0.071 4.411 4.340 0.000 0.000 0.222 193 R C 2.227 178.420 176.300 -0.178 0.000 1.088 193 R CA 0.842 56.665 56.100 -0.461 0.000 0.984 193 R CB -0.307 29.445 30.300 -0.912 0.000 0.884 193 R HN 0.237 nan 8.270 nan 0.000 0.447 194 A N 1.743 124.490 122.820 -0.123 0.000 1.858 194 A HA -0.206 4.114 4.320 0.000 0.000 0.216 194 A C 1.866 179.303 177.584 -0.244 0.000 1.190 194 A CA 1.464 53.466 52.037 -0.058 0.000 0.617 194 A CB -0.276 18.727 19.000 0.005 0.000 0.827 194 A HN 0.174 nan 8.150 nan 0.000 0.443 195 K N -0.988 119.176 120.400 -0.394 0.000 2.147 195 K HA -0.161 4.159 4.320 0.000 0.000 0.205 195 K C 2.267 178.474 176.600 -0.656 0.000 1.049 195 K CA 1.431 57.218 56.287 -0.835 0.000 0.936 195 K CB -0.117 31.748 32.500 -1.059 0.000 0.722 195 K HN 0.347 nan 8.250 nan 0.000 0.446 196 R N 1.465 121.776 120.500 -0.315 0.000 2.096 196 R HA -0.068 4.272 4.340 0.000 0.000 0.235 196 R C 1.715 177.987 176.300 -0.047 0.000 1.127 196 R CA 1.450 57.484 56.100 -0.110 0.000 0.968 196 R CB -0.379 29.922 30.300 0.001 0.000 0.861 196 R HN 0.168 nan 8.270 nan 0.000 0.440 197 L N -0.558 120.611 121.223 -0.090 0.000 2.162 197 L HA 0.054 4.394 4.340 0.000 0.000 0.205 197 L C 2.056 178.817 176.870 -0.181 0.000 1.086 197 L CA 0.624 55.388 54.840 -0.127 0.000 0.778 197 L CB -0.258 41.666 42.059 -0.225 0.000 0.928 197 L HN 0.158 nan 8.230 nan 0.000 0.446 198 L N -1.348 119.733 121.223 -0.236 0.000 2.418 198 L HA -0.038 4.302 4.340 0.000 0.000 0.218 198 L C 1.912 178.858 176.870 0.127 0.000 1.125 198 L CA 0.363 55.119 54.840 -0.140 0.000 0.835 198 L CB -0.216 41.729 42.059 -0.190 0.000 0.953 198 L HN 0.182 nan 8.230 nan 0.000 0.454 199 F N 0.062 119.973 119.950 -0.065 0.000 2.811 199 F HA 0.010 4.537 4.527 0.000 0.000 0.301 199 F C 2.192 177.973 175.800 -0.032 0.000 1.151 199 F CA 0.840 58.815 58.000 -0.043 0.000 1.412 199 F CB -0.901 38.079 39.000 -0.032 0.000 1.113 199 F HN 0.178 nan 8.300 nan 0.000 0.579 200 T N -5.852 108.786 114.554 0.140 0.000 2.992 200 T HA 0.348 4.698 4.350 0.000 0.000 0.255 200 T C 1.704 176.427 174.700 0.038 0.000 0.938 200 T CA 0.592 62.737 62.100 0.075 0.000 0.895 200 T CB 0.291 69.197 68.868 0.063 0.000 1.221 200 T HN 0.196 nan 8.240 nan 0.000 0.512 201 G N 2.056 110.870 108.800 0.024 0.000 2.166 201 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 201 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 201 G C -0.368 174.531 174.900 -0.002 0.000 0.986 201 G CA 0.265 45.372 45.100 0.012 0.000 0.683 201 G HN 0.621 nan 8.290 nan 0.000 0.527 202 D N -0.359 120.039 120.400 -0.004 0.000 2.362 202 D HA 0.509 5.149 4.640 0.000 0.000 0.242 202 D C 0.732 177.025 176.300 -0.011 0.000 1.132 202 D CA 0.030 54.031 54.000 0.000 0.000 0.907 202 D CB 1.080 41.888 40.800 0.012 0.000 1.195 202 D HN 0.210 nan 8.370 nan 0.000 0.429 203 C N 1.124 120.423 119.300 -0.001 0.000 2.454 203 C HA 0.648 5.108 4.460 0.000 0.000 0.336 203 C C 0.460 175.433 174.990 -0.028 0.000 1.189 203 C CA -0.797 58.225 59.018 0.007 0.000 1.877 203 C CB 0.324 28.083 27.740 0.032 0.000 2.348 203 C HN 0.460 nan 8.230 nan 0.000 0.508 204 I N 0.323 120.866 120.570 -0.045 0.000 2.707 204 I HA 0.675 4.845 4.170 0.000 0.000 0.309 204 I C 0.491 176.554 176.117 -0.090 0.000 1.001 204 I CA -0.119 61.096 61.300 -0.141 0.000 1.129 204 I CB 1.437 39.249 38.000 -0.313 0.000 1.308 204 I HN 0.706 nan 8.210 nan 0.000 0.466 205 T N 0.816 115.296 114.554 -0.123 0.000 2.828 205 T HA 0.290 4.640 4.350 0.000 0.000 0.290 205 T C 1.263 175.913 174.700 -0.084 0.000 1.019 205 T CA -0.104 61.948 62.100 -0.080 0.000 1.031 205 T CB 1.218 70.038 68.868 -0.081 0.000 1.001 205 T HN 0.875 nan 8.240 nan 0.000 0.531 206 G N 0.100 108.870 108.800 -0.051 0.000 2.422 206 G HA2 -0.009 3.951 3.960 0.000 0.000 0.218 206 G HA3 -0.009 3.951 3.960 0.000 0.000 0.218 206 G C 1.753 176.617 174.900 -0.060 0.000 1.146 206 G CA 0.712 45.784 45.100 -0.046 0.000 0.769 206 G HN 1.078 nan 8.290 nan 0.000 0.547 207 A N 0.556 123.336 122.820 -0.067 0.000 1.883 207 A HA -0.135 4.185 4.320 0.000 0.000 0.217 207 A C 2.336 179.854 177.584 -0.110 0.000 1.186 207 A CA 1.995 53.990 52.037 -0.069 0.000 0.624 207 A CB -0.468 18.495 19.000 -0.061 0.000 0.822 207 A HN 0.456 nan 8.150 nan 0.000 0.444 208 Q N -0.827 118.858 119.800 -0.191 0.000 2.119 208 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 208 Q C 2.402 178.189 176.000 -0.355 0.000 0.972 208 Q CA 1.102 56.681 55.803 -0.373 0.000 0.847 208 Q CB -0.376 28.016 28.738 -0.577 0.000 0.903 208 Q HN 0.691 nan 8.270 nan 0.000 0.433 209 A N 1.260 123.968 122.820 -0.186 0.000 1.908 209 A HA -0.181 4.139 4.320 0.000 0.000 0.218 209 A C 2.291 179.898 177.584 0.038 0.000 1.181 209 A CA 1.698 53.718 52.037 -0.028 0.000 0.627 209 A CB -0.766 18.234 19.000 0.000 0.000 0.818 209 A HN 0.405 nan 8.150 nan 0.000 0.445 210 A N -0.802 122.019 122.820 0.001 0.000 1.873 210 A HA 0.082 4.402 4.320 0.000 0.000 0.215 210 A C 2.185 179.811 177.584 0.069 0.000 1.186 210 A CA 2.374 54.428 52.037 0.027 0.000 0.616 210 A CB -1.158 17.844 19.000 0.003 0.000 0.823 210 A HN 0.772 nan 8.150 nan 0.000 0.442 211 E N -1.777 118.457 120.200 0.058 0.000 2.118 211 E HA -0.271 4.079 4.350 0.000 0.000 0.195 211 E C 1.573 178.368 176.600 0.324 0.000 0.992 211 E CA 1.544 58.025 56.400 0.135 0.000 0.804 211 E CB -0.919 28.832 29.700 0.085 0.000 0.741 211 E HN 0.835 nan 8.360 nan 0.000 0.458 212 W N -0.472 120.840 121.300 0.018 0.000 3.256 212 W HA 0.444 5.104 4.660 0.000 0.000 0.269 212 W C 1.790 178.320 176.519 0.020 0.000 1.310 212 W CA 0.332 57.690 57.345 0.023 0.000 1.673 212 W CB -0.090 29.393 29.460 0.038 0.000 1.115 212 W HN 0.608 nan 8.180 nan 0.000 0.686 213 G N 0.590 109.522 108.800 0.220 0.000 2.148 213 G HA2 -0.347 3.614 3.960 0.000 0.000 0.254 213 G HA3 -0.347 3.614 3.960 0.000 0.000 0.254 213 G C 0.890 175.850 174.900 0.101 0.000 0.981 213 G CA 0.403 45.575 45.100 0.120 0.000 0.670 213 G HN 0.296 nan 8.290 nan 0.000 0.528 214 L N 0.347 121.653 121.223 0.138 0.000 2.109 214 L HA 0.680 5.020 4.340 0.000 0.000 0.207 214 L C 1.704 178.587 176.870 0.022 0.000 1.086 214 L CA 2.414 57.306 54.840 0.086 0.000 0.760 214 L CB -0.256 41.890 42.059 0.145 0.000 0.910 214 L HN 0.891 nan 8.230 nan 0.000 0.437 215 A N -1.859 120.977 122.820 0.026 0.000 2.355 215 A HA 0.486 4.806 4.320 0.000 0.000 0.324 215 A C 0.707 178.293 177.584 0.003 0.000 1.117 215 A CA -0.016 52.017 52.037 -0.007 0.000 0.785 215 A CB 1.337 20.326 19.000 -0.019 0.000 1.254 215 A HN -0.027 nan 8.150 nan 0.000 0.453 216 V N 0.877 120.785 119.914 -0.010 0.000 2.591 216 V HA 0.085 4.205 4.120 0.000 0.000 0.249 216 V C 0.672 176.763 176.094 -0.005 0.000 1.053 216 V CA 2.484 64.781 62.300 -0.005 0.000 1.068 216 V CB -0.644 31.172 31.823 -0.011 0.000 0.689 216 V HN 0.988 nan 8.190 nan 0.000 0.462 217 E N -0.810 119.382 120.200 -0.013 0.000 2.423 217 E HA 0.661 5.011 4.350 0.000 0.000 0.280 217 E C -0.993 175.595 176.600 -0.019 0.000 1.030 217 E CA -0.492 55.901 56.400 -0.012 0.000 0.812 217 E CB 1.791 31.483 29.700 -0.013 0.000 1.313 217 E HN 0.008 nan 8.360 nan 0.000 0.456 218 A N 1.839 124.648 122.820 -0.018 0.000 3.082 218 A HA 0.477 4.797 4.320 0.000 0.000 0.328 218 A C -2.645 174.928 177.584 -0.020 0.000 1.089 218 A CA -1.305 50.718 52.037 -0.022 0.000 0.802 218 A CB 0.150 19.135 19.000 -0.025 0.000 1.138 218 A HN 0.386 nan 8.150 nan 0.000 0.474 219 P HA 0.072 nan 4.420 nan 0.000 0.272 219 P C -0.050 177.240 177.300 -0.016 0.000 1.223 219 P CA -0.182 62.907 63.100 -0.018 0.000 0.784 219 P CB 0.570 32.258 31.700 -0.020 0.000 0.923 220 D N 2.901 123.293 120.400 -0.014 0.000 2.515 220 D HA -0.076 4.564 4.640 0.000 0.000 0.232 220 D C -1.071 175.222 176.300 -0.011 0.000 1.157 220 D CA -0.898 53.095 54.000 -0.012 0.000 0.871 220 D CB 0.608 41.402 40.800 -0.011 0.000 1.200 220 D HN 0.186 nan 8.370 nan 0.000 0.466 221 P HA -0.158 nan 4.420 nan 0.000 0.217 221 P C 0.864 178.156 177.300 -0.013 0.000 1.148 221 P CA 1.243 64.342 63.100 -0.002 0.000 0.828 221 P CB -0.009 31.696 31.700 0.008 0.000 0.783 222 A N -0.203 122.609 122.820 -0.014 0.000 2.119 222 A HA -0.110 4.210 4.320 0.000 0.000 0.217 222 A C 1.631 179.201 177.584 -0.023 0.000 1.153 222 A CA 1.406 53.432 52.037 -0.019 0.000 0.692 222 A CB -0.690 18.301 19.000 -0.015 0.000 0.799 222 A HN 0.091 nan 8.150 nan 0.000 0.458 223 D N -1.168 119.219 120.400 -0.022 0.000 2.398 223 D HA 0.079 4.719 4.640 0.000 0.000 0.210 223 D C 1.512 177.795 176.300 -0.029 0.000 1.094 223 D CA -0.109 53.876 54.000 -0.024 0.000 0.839 223 D CB 0.310 41.098 40.800 -0.020 0.000 0.963 223 D HN 0.342 nan 8.370 nan 0.000 0.506 224 L N 1.518 122.723 121.223 -0.031 0.000 1.989 224 L HA -0.159 4.181 4.340 0.000 0.000 0.211 224 L C 1.402 178.245 176.870 -0.044 0.000 1.071 224 L CA 2.008 56.828 54.840 -0.034 0.000 0.749 224 L CB -0.360 41.681 42.059 -0.029 0.000 0.890 224 L HN -0.210 nan 8.230 nan 0.000 0.431 225 D N 0.015 120.383 120.400 -0.055 0.000 2.092 225 D HA -0.188 4.452 4.640 0.000 0.000 0.193 225 D C 2.188 178.459 176.300 -0.049 0.000 0.994 225 D CA 1.760 55.724 54.000 -0.061 0.000 0.828 225 D CB -0.397 40.361 40.800 -0.070 0.000 0.963 225 D HN 0.517 nan 8.370 nan 0.000 0.450 226 A N 1.114 123.908 122.820 -0.042 0.000 1.902 226 A HA -0.166 4.154 4.320 0.000 0.000 0.217 226 A C 2.153 179.717 177.584 -0.034 0.000 1.181 226 A CA 1.207 53.222 52.037 -0.037 0.000 0.623 226 A CB -0.253 18.729 19.000 -0.031 0.000 0.818 226 A HN 0.028 nan 8.150 nan 0.000 0.443 227 R N -0.529 119.952 120.500 -0.032 0.000 2.115 227 R HA -0.053 4.287 4.340 0.000 0.000 0.230 227 R C 2.133 178.414 176.300 -0.033 0.000 1.111 227 R CA 1.663 57.745 56.100 -0.030 0.000 0.976 227 R CB -1.394 28.890 30.300 -0.027 0.000 0.870 227 R HN 0.572 nan 8.270 nan 0.000 0.445 228 T N 1.504 116.034 114.554 -0.039 0.000 2.737 228 T HA -0.088 4.262 4.350 0.000 0.000 0.265 228 T C 1.580 176.254 174.700 -0.042 0.000 1.038 228 T CA 1.048 63.122 62.100 -0.043 0.000 1.144 228 T CB -0.014 68.824 68.868 -0.050 0.000 0.866 228 T HN 0.177 nan 8.240 nan 0.000 0.434 229 E N 1.115 121.289 120.200 -0.044 0.000 2.085 229 E HA -0.140 4.210 4.350 0.000 0.000 0.194 229 E C 2.265 178.841 176.600 -0.039 0.000 0.994 229 E CA 0.962 57.335 56.400 -0.044 0.000 0.801 229 E CB -0.334 29.339 29.700 -0.045 0.000 0.743 229 E HN 0.456 nan 8.360 nan 0.000 0.453 230 R N 0.624 121.103 120.500 -0.035 0.000 2.073 230 R HA -0.157 4.183 4.340 0.000 0.000 0.234 230 R C 2.470 178.753 176.300 -0.028 0.000 1.134 230 R CA 1.277 57.358 56.100 -0.030 0.000 0.952 230 R CB -0.382 29.903 30.300 -0.026 0.000 0.850 230 R HN 0.151 nan 8.270 nan 0.000 0.433 231 L N 1.066 122.272 121.223 -0.028 0.000 2.017 231 L HA -0.136 4.204 4.340 0.000 0.000 0.208 231 L C 2.368 179.223 176.870 -0.024 0.000 1.073 231 L CA 1.959 56.784 54.840 -0.025 0.000 0.745 231 L CB -0.480 41.563 42.059 -0.026 0.000 0.894 231 L HN 0.241 nan 8.230 nan 0.000 0.432 232 V N -2.537 117.359 119.914 -0.030 0.000 2.626 232 V HA -0.064 4.056 4.120 0.000 0.000 0.252 232 V C 2.511 178.586 176.094 -0.032 0.000 1.067 232 V CA 1.809 64.091 62.300 -0.029 0.000 1.081 232 V CB -1.811 29.991 31.823 -0.036 0.000 0.686 232 V HN 0.531 nan 8.190 nan 0.000 0.468 233 E N 0.972 121.149 120.200 -0.038 0.000 2.107 233 E HA -0.146 4.204 4.350 0.000 0.000 0.191 233 E C 2.223 178.800 176.600 -0.038 0.000 0.982 233 E CA 1.361 57.733 56.400 -0.046 0.000 0.809 233 E CB -0.598 29.075 29.700 -0.046 0.000 0.756 233 E HN 0.763 nan 8.360 nan 0.000 0.459 234 R N -0.493 119.991 120.500 -0.027 0.000 2.090 234 R HA 0.120 4.460 4.340 0.000 0.000 0.228 234 R C 2.567 178.862 176.300 -0.009 0.000 1.110 234 R CA 1.321 57.410 56.100 -0.018 0.000 0.973 234 R CB -0.373 29.919 30.300 -0.014 0.000 0.869 234 R HN 0.441 nan 8.270 nan 0.000 0.440 235 I N 0.580 121.147 120.570 -0.004 0.000 2.179 235 I HA -0.232 3.939 4.170 0.000 0.000 0.242 235 I C 2.488 178.623 176.117 0.030 0.000 1.088 235 I CA 1.279 62.588 61.300 0.014 0.000 1.357 235 I CB -0.420 37.589 38.000 0.014 0.000 1.051 235 I HN 0.170 nan 8.210 nan 0.000 0.409 236 A N 0.667 123.485 122.820 -0.003 0.000 2.121 236 A HA 0.010 4.330 4.320 0.000 0.000 0.218 236 A C 2.374 179.880 177.584 -0.130 0.000 1.154 236 A CA 1.400 53.407 52.037 -0.050 0.000 0.679 236 A CB -0.572 18.362 19.000 -0.110 0.000 0.795 236 A HN 0.438 nan 8.150 nan 0.000 0.458 237 A N -0.990 121.792 122.820 -0.064 0.000 2.206 237 A HA 0.270 4.590 4.320 0.000 0.000 0.211 237 A C 1.144 178.733 177.584 0.009 0.000 1.158 237 A CA 0.261 52.264 52.037 -0.057 0.000 0.761 237 A CB -0.335 18.642 19.000 -0.038 0.000 0.801 237 A HN 0.480 nan 8.150 nan 0.000 0.473 238 M N 0.274 119.915 119.600 0.069 0.000 2.288 238 M HA 0.282 4.762 4.480 0.000 0.000 0.334 238 M C -2.591 173.832 176.300 0.204 0.000 1.150 238 M CA -2.027 53.334 55.300 0.102 0.000 1.118 238 M CB 0.121 32.767 32.600 0.076 0.000 1.501 238 M HN -0.155 nan 8.290 nan 0.000 0.462 239 P HA 0.040 nan 4.420 nan 0.000 0.268 239 P C 0.898 178.185 177.300 -0.023 0.000 1.205 239 P CA -0.190 62.965 63.100 0.091 0.000 0.771 239 P CB 0.482 32.207 31.700 0.042 0.000 0.858 240 V N 3.651 123.423 119.914 -0.236 0.000 2.282 240 V HA -0.330 3.790 4.120 0.000 0.000 0.249 240 V C 2.191 178.216 176.094 -0.116 0.000 1.057 240 V CA 2.568 64.700 62.300 -0.280 0.000 1.032 240 V CB -1.395 30.200 31.823 -0.380 0.000 0.645 240 V HN 0.720 nan 8.190 nan 0.000 0.447 241 N N -0.257 118.395 118.700 -0.079 0.000 2.104 241 N HA -0.273 4.467 4.740 0.000 0.000 0.190 241 N C 1.758 177.254 175.510 -0.023 0.000 1.024 241 N CA 1.369 54.395 53.050 -0.041 0.000 0.853 241 N CB -0.322 38.148 38.487 -0.028 0.000 1.008 241 N HN 0.456 nan 8.380 nan 0.000 0.424 242 Q N 1.036 120.827 119.800 -0.015 0.000 2.050 242 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 242 Q C 2.502 178.501 176.000 -0.002 0.000 0.980 242 Q CA 0.947 56.749 55.803 -0.002 0.000 0.840 242 Q CB -0.388 28.356 28.738 0.009 0.000 0.898 242 Q HN 0.530 nan 8.270 nan 0.000 0.424 243 L N 0.069 121.289 121.223 -0.005 0.000 2.046 243 L HA -0.175 4.165 4.340 0.000 0.000 0.208 243 L C 2.451 179.318 176.870 -0.005 0.000 1.077 243 L CA 0.903 55.743 54.840 -0.000 0.000 0.747 243 L CB -0.446 41.614 42.059 0.002 0.000 0.896 243 L HN 0.164 nan 8.230 nan 0.000 0.432 244 I N -0.767 119.794 120.570 -0.016 0.000 2.226 244 I HA -0.322 3.848 4.170 0.000 0.000 0.245 244 I C 2.622 178.738 176.117 -0.002 0.000 1.100 244 I CA 1.438 62.733 61.300 -0.009 0.000 1.374 244 I CB -0.196 37.794 38.000 -0.017 0.000 1.057 244 I HN 0.271 nan 8.210 nan 0.000 0.413 245 M N 0.249 119.847 119.600 -0.003 0.000 2.086 245 M HA -0.197 4.283 4.480 0.000 0.000 0.261 245 M C 2.616 178.918 176.300 0.004 0.000 1.067 245 M CA 1.987 57.288 55.300 0.001 0.000 1.116 245 M CB -0.541 32.059 32.600 0.001 0.000 1.348 245 M HN 0.320 nan 8.290 nan 0.000 0.407 246 A N 0.575 123.397 122.820 0.004 0.000 1.883 246 A HA -0.247 4.073 4.320 0.000 0.000 0.217 246 A C 2.139 179.727 177.584 0.006 0.000 1.186 246 A CA 2.256 54.297 52.037 0.005 0.000 0.624 246 A CB -0.726 18.277 19.000 0.006 0.000 0.822 246 A HN 0.486 nan 8.150 nan 0.000 0.444 247 K N -0.387 120.016 120.400 0.006 0.000 2.057 247 K HA -0.020 4.300 4.320 0.000 0.000 0.206 247 K C 1.891 178.498 176.600 0.010 0.000 1.050 247 K CA 1.197 57.488 56.287 0.006 0.000 0.935 247 K CB -0.302 32.202 32.500 0.007 0.000 0.715 247 K HN 0.473 nan 8.250 nan 0.000 0.439 248 L N 0.495 121.725 121.223 0.013 0.000 2.046 248 L HA -0.167 4.173 4.340 0.000 0.000 0.208 248 L C 2.654 179.533 176.870 0.015 0.000 1.077 248 L CA 1.264 56.114 54.840 0.018 0.000 0.747 248 L CB -0.599 41.469 42.059 0.016 0.000 0.896 248 L HN 0.311 nan 8.230 nan 0.000 0.432 249 A N -0.716 122.110 122.820 0.011 0.000 1.858 249 A HA -0.224 4.096 4.320 0.000 0.000 0.216 249 A C 2.400 179.990 177.584 0.010 0.000 1.190 249 A CA 1.861 53.904 52.037 0.010 0.000 0.617 249 A CB -1.182 17.823 19.000 0.008 0.000 0.827 249 A HN 0.528 nan 8.150 nan 0.000 0.443 250 C N -0.316 118.989 119.300 0.008 0.000 2.425 250 C HA -0.069 4.391 4.460 0.000 0.000 0.277 250 C C 2.542 177.535 174.990 0.005 0.000 1.280 250 C CA 1.161 60.183 59.018 0.006 0.000 1.744 250 C CB -1.530 26.212 27.740 0.002 0.000 1.989 250 C HN 0.630 nan 8.230 nan 0.000 0.491 251 N N 0.865 119.569 118.700 0.007 0.000 2.381 251 N HA -0.099 4.641 4.740 0.000 0.000 0.182 251 N C 1.895 177.416 175.510 0.017 0.000 1.025 251 N CA 1.828 54.883 53.050 0.007 0.000 0.888 251 N CB -0.632 37.864 38.487 0.014 0.000 0.965 251 N HN 0.750 nan 8.380 nan 0.000 0.438 252 T N -1.753 112.812 114.554 0.019 0.000 2.684 252 T HA -0.079 4.271 4.350 0.000 0.000 0.267 252 T C 1.994 176.705 174.700 0.019 0.000 1.036 252 T CA 1.391 63.504 62.100 0.021 0.000 1.148 252 T CB -0.511 68.367 68.868 0.018 0.000 0.863 252 T HN 0.131 nan 8.240 nan 0.000 0.436 253 A N 1.613 124.442 122.820 0.016 0.000 1.898 253 A HA 0.153 4.473 4.320 0.000 0.000 0.216 253 A C 2.364 179.960 177.584 0.020 0.000 1.181 253 A CA 1.573 53.621 52.037 0.018 0.000 0.620 253 A CB -0.998 18.012 19.000 0.016 0.000 0.819 253 A HN 0.476 nan 8.150 nan 0.000 0.442 254 L N 0.029 121.258 121.223 0.010 0.000 1.970 254 L HA -0.158 4.182 4.340 0.000 0.000 0.212 254 L C 2.320 179.178 176.870 -0.019 0.000 1.071 254 L CA 1.958 56.796 54.840 -0.003 0.000 0.751 254 L CB -0.598 41.446 42.059 -0.025 0.000 0.889 254 L HN 0.418 nan 8.230 nan 0.000 0.432 255 L N -0.638 120.581 121.223 -0.007 0.000 2.141 255 L HA -0.179 4.161 4.340 0.000 0.000 0.209 255 L C 2.184 179.059 176.870 0.008 0.000 1.094 255 L CA 1.364 56.205 54.840 0.000 0.000 0.763 255 L CB -0.760 41.327 42.059 0.047 0.000 0.908 255 L HN 0.415 nan 8.230 nan 0.000 0.437 256 N N 0.211 118.924 118.700 0.021 0.000 2.443 256 N HA -0.196 4.544 4.740 0.000 0.000 0.184 256 N C 1.739 177.278 175.510 0.047 0.000 1.037 256 N CA 0.778 53.846 53.050 0.030 0.000 0.896 256 N CB 0.066 38.570 38.487 0.027 0.000 0.959 256 N HN 0.362 nan 8.380 nan 0.000 0.442 257 Q N -1.035 118.803 119.800 0.064 0.000 2.488 257 Q HA 0.090 4.430 4.340 0.000 0.000 0.211 257 Q C 0.597 176.714 176.000 0.196 0.000 0.967 257 Q CA 0.653 56.541 55.803 0.142 0.000 0.926 257 Q CB 0.210 29.103 28.738 0.259 0.000 0.992 257 Q HN 0.446 nan 8.270 nan 0.000 0.506 258 G N 0.243 109.100 108.800 0.096 0.000 2.207 258 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 258 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 258 G C 0.568 175.500 174.900 0.053 0.000 1.053 258 G CA 0.077 45.235 45.100 0.096 0.000 0.764 258 G HN 0.219 nan 8.290 nan 0.000 0.495 259 V N 0.234 120.046 119.914 -0.170 0.000 2.287 259 V HA -0.130 3.990 4.120 0.000 0.000 0.248 259 V C 3.242 179.300 176.094 -0.060 0.000 1.053 259 V CA 3.216 65.296 62.300 -0.367 0.000 1.027 259 V CB -0.972 30.624 31.823 -0.377 0.000 0.646 259 V HN 1.064 nan 8.190 nan 0.000 0.447 260 A N -0.559 122.264 122.820 0.005 0.000 1.883 260 A HA -0.257 4.063 4.320 0.000 0.000 0.217 260 A C 2.403 180.020 177.584 0.055 0.000 1.186 260 A CA 2.670 54.737 52.037 0.050 0.000 0.624 260 A CB -1.019 18.006 19.000 0.041 0.000 0.822 260 A HN 0.499 nan 8.150 nan 0.000 0.444 261 T N -0.036 114.547 114.554 0.049 0.000 2.777 261 T HA -0.092 4.258 4.350 0.000 0.000 0.266 261 T C 2.273 177.009 174.700 0.059 0.000 1.040 261 T CA 1.602 63.729 62.100 0.044 0.000 1.141 261 T CB -0.307 68.586 68.868 0.041 0.000 0.868 261 T HN 0.513 nan 8.240 nan 0.000 0.444 262 S N 1.219 116.989 115.700 0.117 0.000 2.370 262 S HA -0.198 4.272 4.470 0.000 0.000 0.226 262 S C 2.123 176.791 174.600 0.114 0.000 1.033 262 S CA 1.364 59.658 58.200 0.157 0.000 1.011 262 S CB -0.345 63.055 63.200 0.334 0.000 0.852 262 S HN 0.533 nan 8.310 nan 0.000 0.457 263 Q N 0.157 120.023 119.800 0.110 0.000 2.083 263 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 263 Q C 2.272 178.340 176.000 0.114 0.000 0.969 263 Q CA 1.048 56.925 55.803 0.124 0.000 0.838 263 Q CB -0.169 28.656 28.738 0.144 0.000 0.900 263 Q HN 0.410 nan 8.270 nan 0.000 0.436 264 M N 0.550 120.210 119.600 0.099 0.000 2.067 264 M HA -0.138 4.342 4.480 0.000 0.000 0.260 264 M C 2.181 178.481 176.300 0.001 0.000 1.069 264 M CA 1.939 57.311 55.300 0.120 0.000 1.117 264 M CB -0.667 31.970 32.600 0.063 0.000 1.334 264 M HN 0.294 nan 8.290 nan 0.000 0.407 265 V N -1.706 118.136 119.914 -0.120 0.000 2.427 265 V HA -0.143 3.977 4.120 0.000 0.000 0.248 265 V C 2.152 177.931 176.094 -0.524 0.000 1.051 265 V CA 2.274 64.337 62.300 -0.395 0.000 1.048 265 V CB -1.325 30.249 31.823 -0.414 0.000 0.666 265 V HN 0.465 nan 8.190 nan 0.000 0.456 266 S N 0.493 116.100 115.700 -0.154 0.000 2.383 266 S HA -0.136 4.335 4.470 0.000 0.000 0.227 266 S C 1.986 176.633 174.600 0.078 0.000 1.026 266 S CA 1.867 60.089 58.200 0.037 0.000 0.981 266 S CB -0.594 62.686 63.200 0.133 0.000 0.818 266 S HN 0.781 nan 8.310 nan 0.000 0.472 267 T N 2.079 116.682 114.554 0.081 0.000 2.788 267 T HA -0.044 4.307 4.350 0.000 0.000 0.268 267 T C 1.918 176.709 174.700 0.151 0.000 1.044 267 T CA 1.046 63.218 62.100 0.119 0.000 1.139 267 T CB -0.332 68.611 68.868 0.124 0.000 0.867 267 T HN 0.188 nan 8.240 nan 0.000 0.454 268 V N 1.018 120.995 119.914 0.105 0.000 2.343 268 V HA -0.114 4.006 4.120 0.000 0.000 0.247 268 V C 2.194 178.409 176.094 0.201 0.000 1.051 268 V CA 1.491 63.849 62.300 0.096 0.000 1.036 268 V CB -0.753 31.016 31.823 -0.090 0.000 0.654 268 V HN 0.368 nan 8.190 nan 0.000 0.451 269 F N 0.844 120.857 119.950 0.104 0.000 2.171 269 F HA -0.139 4.388 4.527 0.000 0.000 0.300 269 F C 2.264 178.099 175.800 0.059 0.000 1.090 269 F CA 1.492 59.541 58.000 0.083 0.000 1.293 269 F CB -1.051 37.986 39.000 0.063 0.000 1.013 269 F HN 0.305 nan 8.300 nan 0.000 0.486 270 D N -0.296 120.235 120.400 0.217 0.000 2.144 270 D HA -0.094 4.546 4.640 0.000 0.000 0.200 270 D C 2.532 178.838 176.300 0.010 0.000 0.978 270 D CA 1.429 55.469 54.000 0.067 0.000 0.833 270 D CB -0.538 40.272 40.800 0.017 0.000 0.961 270 D HN 0.199 nan 8.370 nan 0.000 0.470 271 G N 0.464 109.331 108.800 0.110 0.000 2.446 271 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 271 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 271 G C 1.790 176.778 174.900 0.146 0.000 1.168 271 G CA 0.847 46.043 45.100 0.161 0.000 0.771 271 G HN 0.370 nan 8.290 nan 0.000 0.551 272 I N 1.415 122.152 120.570 0.278 0.000 2.179 272 I HA -0.191 3.979 4.170 0.000 0.000 0.242 272 I C 3.305 179.455 176.117 0.055 0.000 1.088 272 I CA 1.009 62.471 61.300 0.270 0.000 1.357 272 I CB -0.237 37.962 38.000 0.332 0.000 1.051 272 I HN 0.246 nan 8.210 nan 0.000 0.409 273 A N 0.635 123.465 122.820 0.017 0.000 1.978 273 A HA -0.213 4.107 4.320 0.000 0.000 0.220 273 A C 2.319 179.795 177.584 -0.181 0.000 1.170 273 A CA 1.556 53.557 52.037 -0.061 0.000 0.636 273 A CB -0.585 18.382 19.000 -0.055 0.000 0.810 273 A HN 0.361 nan 8.150 nan 0.000 0.448 274 R N -1.879 118.434 120.500 -0.311 0.000 2.307 274 R HA 0.013 4.353 4.340 0.000 0.000 0.199 274 R C 0.461 176.337 176.300 -0.708 0.000 1.000 274 R CA 0.925 56.718 56.100 -0.511 0.000 1.023 274 R CB -0.067 29.885 30.300 -0.580 0.000 0.908 274 R HN 0.720 nan 8.270 nan 0.000 0.473 275 H N -1.608 117.070 119.070 -0.654 0.000 3.078 275 H HA 0.091 4.647 4.556 0.000 0.000 0.263 275 H C 0.174 175.276 175.328 -0.377 0.000 1.177 275 H CA -0.136 55.372 56.048 -0.901 0.000 1.128 275 H CB 0.769 29.459 29.762 -1.786 0.000 1.623 275 H HN 0.053 nan 8.280 nan 0.000 0.592 276 T N -1.999 112.499 114.554 -0.095 0.000 2.788 276 T HA 0.084 4.434 4.350 0.000 0.000 0.287 276 T C -1.440 173.355 174.700 0.160 0.000 1.007 276 T CA -1.735 60.411 62.100 0.078 0.000 1.005 276 T CB 1.364 70.266 68.868 0.057 0.000 1.012 276 T HN -0.160 nan 8.240 nan 0.000 0.530 277 P HA -0.085 nan 4.420 nan 0.000 0.216 277 P C 1.242 178.630 177.300 0.146 0.000 1.150 277 P CA 1.105 64.307 63.100 0.169 0.000 0.843 277 P CB 0.024 31.789 31.700 0.108 0.000 0.787 278 E N -0.739 119.524 120.200 0.105 0.000 2.072 278 E HA -0.089 4.261 4.350 0.000 0.000 0.191 278 E C 2.314 178.999 176.600 0.141 0.000 0.985 278 E CA 1.550 58.010 56.400 0.101 0.000 0.801 278 E CB -1.366 28.374 29.700 0.067 0.000 0.750 278 E HN 0.219 nan 8.360 nan 0.000 0.452 279 G N 0.556 109.424 108.800 0.113 0.000 2.418 279 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 279 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 279 G C 1.289 176.301 174.900 0.187 0.000 1.158 279 G CA 0.852 46.067 45.100 0.191 0.000 0.771 279 G HN 0.273 nan 8.290 nan 0.000 0.545 280 H N 0.798 119.950 119.070 0.136 0.000 2.387 280 H HA -0.011 4.545 4.556 0.000 0.000 0.299 280 H C 2.921 178.293 175.328 0.073 0.000 1.090 280 H CA 1.271 57.370 56.048 0.084 0.000 1.332 280 H CB -0.326 29.455 29.762 0.032 0.000 1.386 280 H HN 0.399 nan 8.280 nan 0.000 0.516 281 A N 0.819 123.755 122.820 0.192 0.000 1.930 281 A HA -0.154 4.166 4.320 0.000 0.000 0.217 281 A C 2.299 179.933 177.584 0.083 0.000 1.175 281 A CA 1.038 53.143 52.037 0.114 0.000 0.627 281 A CB -0.950 18.110 19.000 0.099 0.000 0.815 281 A HN 0.337 nan 8.150 nan 0.000 0.443 282 F N 0.778 120.710 119.950 -0.031 0.000 2.095 282 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 282 F C 2.188 177.861 175.800 -0.212 0.000 1.104 282 F CA 2.053 59.973 58.000 -0.133 0.000 1.232 282 F CB -0.255 38.655 39.000 -0.151 0.000 0.987 282 F HN 0.029 nan 8.300 nan 0.000 0.475 283 V N 0.456 120.281 119.914 -0.149 0.000 2.427 283 V HA -0.267 3.853 4.120 0.000 0.000 0.248 283 V C 2.737 178.712 176.094 -0.198 0.000 1.051 283 V CA 1.614 63.769 62.300 -0.240 0.000 1.048 283 V CB -1.519 30.295 31.823 -0.014 0.000 0.666 283 V HN 0.490 nan 8.190 nan 0.000 0.456 284 A N -0.074 122.688 122.820 -0.096 0.000 1.908 284 A HA -0.244 4.076 4.320 0.000 0.000 0.218 284 A C 2.409 179.902 177.584 -0.153 0.000 1.181 284 A CA 2.612 54.595 52.037 -0.090 0.000 0.627 284 A CB -1.002 17.980 19.000 -0.031 0.000 0.818 284 A HN 0.502 nan 8.150 nan 0.000 0.445 285 T N 0.272 114.715 114.554 -0.185 0.000 2.708 285 T HA -0.017 4.333 4.350 0.000 0.000 0.266 285 T C 2.239 176.789 174.700 -0.250 0.000 1.037 285 T CA 1.624 63.624 62.100 -0.167 0.000 1.146 285 T CB -0.485 68.267 68.868 -0.193 0.000 0.865 285 T HN 0.610 nan 8.240 nan 0.000 0.435 286 A N 1.712 124.261 122.820 -0.453 0.000 1.902 286 A HA -0.130 4.190 4.320 0.000 0.000 0.217 286 A C 2.303 179.762 177.584 -0.208 0.000 1.181 286 A CA 1.857 53.661 52.037 -0.388 0.000 0.623 286 A CB -0.619 18.072 19.000 -0.516 0.000 0.818 286 A HN 0.430 nan 8.150 nan 0.000 0.443 287 R N -0.501 119.880 120.500 -0.198 0.000 2.081 287 R HA -0.203 4.137 4.340 0.000 0.000 0.235 287 R C 2.135 178.331 176.300 -0.172 0.000 1.131 287 R CA 1.961 57.975 56.100 -0.144 0.000 0.960 287 R CB -0.221 30.010 30.300 -0.115 0.000 0.856 287 R HN 0.537 nan 8.270 nan 0.000 0.436 288 E N -0.527 119.519 120.200 -0.256 0.000 2.046 288 E HA -0.152 4.198 4.350 0.000 0.000 0.190 288 E C 1.037 177.339 176.600 -0.496 0.000 0.982 288 E CA 1.509 57.650 56.400 -0.432 0.000 0.800 288 E CB 0.154 29.473 29.700 -0.635 0.000 0.756 288 E HN 0.491 nan 8.360 nan 0.000 0.449 289 H N -1.492 117.515 119.070 -0.105 0.000 2.893 289 H HA 0.397 4.953 4.556 0.000 0.000 0.270 289 H C 0.446 175.719 175.328 -0.092 0.000 1.095 289 H CA 0.518 56.509 56.048 -0.095 0.000 1.186 289 H CB 0.865 30.560 29.762 -0.111 0.000 1.562 289 H HN 0.219 nan 8.280 nan 0.000 0.536 290 G N 0.922 109.712 108.800 -0.017 0.000 2.719 290 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 290 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 290 G C 0.154 175.036 174.900 -0.029 0.000 1.201 290 G CA -0.160 44.936 45.100 -0.007 0.000 0.768 290 G HN 0.205 nan 8.290 nan 0.000 0.629 291 F N 2.502 122.355 119.950 -0.162 0.000 2.161 291 F HA 0.026 4.553 4.527 0.000 0.000 0.300 291 F C 3.115 178.840 175.800 -0.124 0.000 1.089 291 F CA 3.487 61.366 58.000 -0.202 0.000 1.282 291 F CB -0.193 38.721 39.000 -0.143 0.000 1.010 291 F HN 0.901 nan 8.300 nan 0.000 0.485 292 R N 0.417 120.948 120.500 0.052 0.000 2.073 292 R HA -0.184 4.156 4.340 0.000 0.000 0.234 292 R C 2.001 178.248 176.300 -0.089 0.000 1.134 292 R CA 1.870 57.978 56.100 0.013 0.000 0.952 292 R CB -1.706 28.633 30.300 0.065 0.000 0.850 292 R HN 0.484 nan 8.270 nan 0.000 0.433 293 E N 0.242 120.378 120.200 -0.106 0.000 2.150 293 E HA 0.048 4.398 4.350 0.000 0.000 0.193 293 E C 2.146 178.609 176.600 -0.229 0.000 0.985 293 E CA 1.473 57.783 56.400 -0.149 0.000 0.814 293 E CB -0.350 29.283 29.700 -0.111 0.000 0.752 293 E HN 0.550 nan 8.360 nan 0.000 0.466 294 A N 0.081 122.706 122.820 -0.325 0.000 1.898 294 A HA -0.082 4.238 4.320 0.000 0.000 0.216 294 A C 2.464 179.897 177.584 -0.251 0.000 1.181 294 A CA 1.451 53.221 52.037 -0.444 0.000 0.620 294 A CB -0.672 17.735 19.000 -0.988 0.000 0.819 294 A HN 0.198 nan 8.150 nan 0.000 0.442 295 V N 0.123 119.846 119.914 -0.319 0.000 2.358 295 V HA -0.247 3.873 4.120 0.000 0.000 0.246 295 V C 2.624 178.555 176.094 -0.271 0.000 1.047 295 V CA 2.189 64.369 62.300 -0.200 0.000 1.035 295 V CB -0.810 30.890 31.823 -0.206 0.000 0.658 295 V HN 0.660 nan 8.190 nan 0.000 0.452 296 R N 0.198 120.447 120.500 -0.420 0.000 2.096 296 R HA -0.209 4.131 4.340 0.000 0.000 0.240 296 R C 2.525 178.567 176.300 -0.430 0.000 1.139 296 R CA 1.979 57.619 56.100 -0.768 0.000 0.952 296 R CB -0.214 29.793 30.300 -0.489 0.000 0.854 296 R HN 0.438 nan 8.270 nan 0.000 0.436 297 R N -0.373 119.974 120.500 -0.256 0.000 2.115 297 R HA -0.096 4.245 4.340 0.000 0.000 0.230 297 R C 2.506 178.742 176.300 -0.106 0.000 1.111 297 R CA 1.224 57.227 56.100 -0.161 0.000 0.976 297 R CB -0.302 29.922 30.300 -0.127 0.000 0.870 297 R HN 0.271 nan 8.270 nan 0.000 0.445 298 R N 0.755 121.206 120.500 -0.082 0.000 2.073 298 R HA -0.120 4.220 4.340 0.000 0.000 0.229 298 R C 0.713 176.974 176.300 -0.066 0.000 1.120 298 R CA 1.826 57.898 56.100 -0.046 0.000 0.967 298 R CB 0.155 30.441 30.300 -0.024 0.000 0.862 298 R HN 0.102 nan 8.270 nan 0.000 0.436 299 D N -0.529 119.812 120.400 -0.098 0.000 2.324 299 D HA -0.049 4.591 4.640 0.000 0.000 0.212 299 D C 1.469 177.751 176.300 -0.031 0.000 0.984 299 D CA 0.438 54.415 54.000 -0.039 0.000 0.885 299 D CB 0.059 40.886 40.800 0.046 0.000 0.996 299 D HN 0.293 nan 8.370 nan 0.000 0.505 300 E N 0.577 120.715 120.200 -0.104 0.000 2.085 300 E HA -0.130 4.220 4.350 0.000 0.000 0.194 300 E C -0.825 175.757 176.600 -0.029 0.000 0.994 300 E CA 0.977 57.345 56.400 -0.053 0.000 0.801 300 E CB -0.311 29.322 29.700 -0.111 0.000 0.743 300 E HN 0.152 nan 8.360 nan 0.000 0.453 301 P HA -0.136 nan 4.420 nan 0.000 0.221 301 P C 0.667 177.961 177.300 -0.010 0.000 1.145 301 P CA 1.089 64.174 63.100 -0.024 0.000 0.795 301 P CB 0.134 31.817 31.700 -0.028 0.000 0.775 302 M N -2.627 116.970 119.600 -0.006 0.000 2.428 302 M HA 0.346 4.827 4.480 0.000 0.000 0.239 302 M C 1.304 177.611 176.300 0.013 0.000 1.121 302 M CA 0.216 55.519 55.300 0.004 0.000 1.019 302 M CB -1.289 31.313 32.600 0.004 0.000 1.485 302 M HN 0.081 nan 8.290 nan 0.000 0.484 303 G N 2.180 110.990 108.800 0.017 0.000 2.155 303 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 303 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 303 G C -0.042 174.878 174.900 0.033 0.000 0.983 303 G CA 0.686 45.800 45.100 0.023 0.000 0.676 303 G HN 0.593 nan 8.290 nan 0.000 0.528 304 D N -1.102 119.325 120.400 0.046 0.000 2.740 304 D HA 0.269 4.909 4.640 0.000 0.000 0.301 304 D C 0.222 176.570 176.300 0.081 0.000 1.408 304 D CA -0.715 53.312 54.000 0.045 0.000 0.808 304 D CB -0.427 40.390 40.800 0.028 0.000 1.128 304 D HN 0.379 nan 8.370 nan 0.000 0.465 305 H N 1.090 120.149 119.070 -0.018 0.000 2.815 305 H HA 0.452 5.009 4.556 0.000 0.000 0.350 305 H C 1.499 176.816 175.328 -0.019 0.000 1.080 305 H CA 1.905 57.938 56.048 -0.025 0.000 1.433 305 H CB 0.408 30.153 29.762 -0.029 0.000 1.432 305 H HN 0.335 nan 8.280 nan 0.000 0.592 306 G N 4.633 113.153 108.800 -0.467 0.000 2.550 306 G HA2 -0.311 3.649 3.960 0.000 0.000 0.277 306 G HA3 -0.311 3.649 3.960 0.000 0.000 0.277 306 G C 0.833 175.650 174.900 -0.140 0.000 1.190 306 G CA 0.280 45.145 45.100 -0.392 0.000 0.971 306 G HN 0.629 nan 8.290 nan 0.000 0.559 307 R N 1.375 121.824 120.500 -0.086 0.000 2.313 307 R HA 0.127 4.467 4.340 0.000 0.000 0.199 307 R C 1.455 177.750 176.300 -0.009 0.000 0.958 307 R CA 0.166 56.259 56.100 -0.011 0.000 1.047 307 R CB -0.286 30.027 30.300 0.021 0.000 0.955 307 R HN 0.497 nan 8.270 nan 0.000 0.481 308 R N 0.558 121.044 120.500 -0.022 0.000 2.623 308 R HA 0.137 4.477 4.340 0.000 0.000 0.271 308 R C 0.186 176.487 176.300 0.001 0.000 1.043 308 R CA 0.151 56.247 56.100 -0.006 0.000 1.083 308 R CB 0.492 30.793 30.300 0.002 0.000 0.974 308 R HN 0.031 nan 8.270 nan 0.000 0.436 309 A N 1.654 124.473 122.820 -0.001 0.000 2.351 309 A HA 0.139 4.460 4.320 0.000 0.000 0.257 309 A C 0.656 178.238 177.584 -0.003 0.000 1.087 309 A CA -0.307 51.726 52.037 -0.006 0.000 0.798 309 A CB 0.802 19.793 19.000 -0.015 0.000 1.033 309 A HN 0.770 nan 8.150 nan 0.000 0.488 310 S N -0.055 115.641 115.700 -0.008 0.000 2.548 310 S HA 0.101 4.571 4.470 0.000 0.000 0.215 310 S C 0.276 174.874 174.600 -0.003 0.000 0.976 310 S CA 0.776 58.975 58.200 -0.002 0.000 0.908 310 S CB -0.241 62.958 63.200 -0.001 0.000 0.781 310 S HN 0.960 nan 8.310 nan 0.000 0.519 311 D N 1.396 121.788 120.400 -0.014 0.000 2.705 311 D HA -0.143 4.497 4.640 0.000 0.000 0.240 311 D C -0.122 176.176 176.300 -0.003 0.000 1.137 311 D CA 0.157 54.151 54.000 -0.011 0.000 0.677 311 D CB -1.739 39.061 40.800 -0.001 0.000 1.049 311 D HN 0.106 nan 8.370 nan 0.000 0.427 312 V N 0.000 119.903 119.914 -0.018 0.000 2.409 312 V HA 0.000 4.120 4.120 0.000 0.000 0.244 312 V CA 0.000 62.306 62.300 0.011 0.000 1.235 312 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 312 V HN 0.000 nan 8.190 nan 0.000 0.556