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 3d3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 4.227 124.296 120.200 -0.217 0.000 2.324 2 E HA 0.211 4.484 4.350 -0.128 0.000 0.271 2 E C -0.357 175.911 176.600 -0.554 0.000 1.028 2 E CA 0.035 56.156 56.400 -0.465 0.000 0.890 2 E CB 0.714 29.973 29.700 -0.736 0.000 1.004 2 E HN 0.826 nan 8.360 nan 0.000 0.431 3 L N 4.301 125.313 121.223 -0.351 0.000 2.509 3 L HA 0.135 4.398 4.340 -0.128 0.000 0.222 3 L C 0.057 176.913 176.870 -0.023 0.000 1.123 3 L CA -0.097 54.667 54.840 -0.127 0.000 0.856 3 L CB -0.406 41.641 42.059 -0.021 0.000 0.985 3 L HN 0.680 nan 8.230 nan 0.000 0.456 4 F N -0.875 119.079 119.950 0.006 0.000 3.039 4 F HA -0.255 4.194 4.527 -0.129 0.000 0.287 4 F C 1.011 176.808 175.800 -0.006 0.000 0.956 4 F CA 0.236 58.234 58.000 -0.002 0.000 0.971 4 F CB -2.186 36.811 39.000 -0.005 0.000 0.943 4 F HN 0.011 nan 8.300 nan 0.000 0.766 5 L N -0.555 120.710 121.223 0.070 0.000 2.556 5 L HA 0.369 4.632 4.340 -0.128 0.000 0.226 5 L C 1.788 178.676 176.870 0.031 0.000 1.089 5 L CA 0.446 55.314 54.840 0.047 0.000 0.864 5 L CB -0.171 41.900 42.059 0.021 0.000 1.067 5 L HN 0.376 nan 8.230 nan 0.000 0.477 6 A N 0.524 123.356 122.820 0.020 0.000 2.567 6 A HA 0.316 4.559 4.320 -0.128 0.000 0.240 6 A C 1.508 179.107 177.584 0.026 0.000 1.053 6 A CA 0.916 52.959 52.037 0.010 0.000 0.755 6 A CB -0.387 18.614 19.000 0.002 0.000 0.978 6 A HN 0.617 nan 8.150 nan 0.000 0.507 7 G N 2.250 111.055 108.800 0.009 0.000 2.267 7 G HA2 -0.290 3.593 3.960 -0.128 0.000 0.257 7 G HA3 -0.290 3.593 3.960 -0.128 0.000 0.257 7 G C 0.535 175.444 174.900 0.015 0.000 0.998 7 G CA 0.721 45.828 45.100 0.012 0.000 0.620 7 G HN 0.988 nan 8.290 nan 0.000 0.529 8 R N 0.128 120.641 120.500 0.021 0.000 2.582 8 R HA 0.537 4.800 4.340 -0.128 0.000 0.271 8 R C 0.560 176.868 176.300 0.015 0.000 1.078 8 R CA -0.450 55.662 56.100 0.019 0.000 1.127 8 R CB 0.630 30.946 30.300 0.026 0.000 1.038 8 R HN 0.270 nan 8.270 nan 0.000 0.500 9 R N 1.507 122.014 120.500 0.011 0.000 2.229 9 R HA 0.284 4.547 4.340 -0.128 0.000 0.328 9 R C -1.248 175.057 176.300 0.009 0.000 1.009 9 R CA -0.365 55.741 56.100 0.010 0.000 0.864 9 R CB 0.945 31.249 30.300 0.006 0.000 1.085 9 R HN 0.332 nan 8.270 nan 0.000 0.453 10 V N 6.421 126.342 119.914 0.012 0.000 2.487 10 V HA 0.362 4.406 4.120 -0.128 0.000 0.298 10 V C -0.401 175.697 176.094 0.007 0.000 1.028 10 V CA -0.894 61.412 62.300 0.010 0.000 0.860 10 V CB 1.667 33.500 31.823 0.016 0.000 0.991 10 V HN 0.691 nan 8.190 nan 0.000 0.427 11 L N 5.555 126.778 121.223 -0.000 0.000 2.295 11 L HA 0.751 5.014 4.340 -0.128 0.000 0.285 11 L C -0.948 175.919 176.870 -0.004 0.000 1.035 11 L CA -0.329 54.508 54.840 -0.005 0.000 0.806 11 L CB 1.594 43.645 42.059 -0.014 0.000 1.214 11 L HN 0.497 nan 8.230 nan 0.000 0.426 12 V N 3.171 123.083 119.914 -0.004 0.000 2.444 12 V HA 0.426 4.469 4.120 -0.128 0.000 0.294 12 V C 0.235 176.324 176.094 -0.008 0.000 1.022 12 V CA -0.553 61.745 62.300 -0.003 0.000 0.850 12 V CB 1.903 33.727 31.823 0.002 0.000 0.992 12 V HN 0.863 nan 8.190 nan 0.000 0.426 13 T N 0.570 115.119 114.554 -0.009 0.000 2.918 13 T HA 0.585 4.858 4.350 -0.128 0.000 0.283 13 T C 0.994 175.690 174.700 -0.007 0.000 1.001 13 T CA 0.252 62.344 62.100 -0.012 0.000 1.041 13 T CB 1.450 70.309 68.868 -0.015 0.000 1.028 13 T HN 1.996 nan 8.240 nan 0.000 0.511 14 G N 0.360 109.155 108.800 -0.008 0.000 2.356 14 G HA2 -0.063 3.820 3.960 -0.128 0.000 0.296 14 G HA3 -0.063 3.820 3.960 -0.128 0.000 0.296 14 G C 0.850 175.747 174.900 -0.006 0.000 1.022 14 G CA 0.174 45.271 45.100 -0.005 0.000 0.961 14 G HN 1.471 nan 8.290 nan 0.000 0.510 15 A N -0.476 122.338 122.820 -0.009 0.000 2.119 15 A HA 0.419 4.662 4.320 -0.128 0.000 0.216 15 A C 2.641 180.216 177.584 -0.013 0.000 1.152 15 A CA 1.730 53.761 52.037 -0.010 0.000 0.708 15 A CB -0.396 18.597 19.000 -0.013 0.000 0.805 15 A HN 1.554 nan 8.150 nan 0.000 0.460 16 G N -0.463 108.329 108.800 -0.013 0.000 2.450 16 G HA2 -0.043 3.840 3.960 -0.128 0.000 0.220 16 G HA3 -0.043 3.840 3.960 -0.128 0.000 0.220 16 G C 0.741 175.632 174.900 -0.014 0.000 1.130 16 G CA 0.898 45.989 45.100 -0.015 0.000 0.760 16 G HN 0.531 nan 8.290 nan 0.000 0.557 17 K N -2.340 118.053 120.400 -0.011 0.000 2.555 17 K HA 0.494 4.737 4.320 -0.128 0.000 0.279 17 K C 0.679 177.274 176.600 -0.007 0.000 0.986 17 K CA -0.580 55.701 56.287 -0.010 0.000 0.880 17 K CB 1.831 34.325 32.500 -0.010 0.000 1.474 17 K HN 0.201 nan 8.250 nan 0.000 0.433 18 G N 1.355 110.151 108.800 -0.007 0.000 2.652 18 G HA2 -0.366 3.517 3.960 -0.128 0.000 0.318 18 G HA3 -0.366 3.517 3.960 -0.128 0.000 0.318 18 G C 0.961 175.860 174.900 -0.003 0.000 1.295 18 G CA 0.839 45.936 45.100 -0.005 0.000 0.999 18 G HN 0.619 nan 8.290 nan 0.000 0.548 19 I N 1.541 122.112 120.570 0.001 0.000 2.151 19 I HA -0.148 3.945 4.170 -0.128 0.000 0.243 19 I C 3.133 179.253 176.117 0.005 0.000 1.080 19 I CA 2.154 63.457 61.300 0.005 0.000 1.339 19 I CB -0.791 37.215 38.000 0.010 0.000 1.039 19 I HN 0.623 nan 8.210 nan 0.000 0.409 20 G N 0.224 109.026 108.800 0.004 0.000 2.418 20 G HA2 -0.273 3.610 3.960 -0.128 0.000 0.217 20 G HA3 -0.273 3.610 3.960 -0.128 0.000 0.217 20 G C 1.775 176.674 174.900 -0.001 0.000 1.158 20 G CA 0.720 45.821 45.100 0.002 0.000 0.771 20 G HN 0.271 nan 8.290 nan 0.000 0.545 21 R N 0.173 120.670 120.500 -0.006 0.000 2.080 21 R HA -0.073 4.190 4.340 -0.128 0.000 0.236 21 R C 2.810 179.105 176.300 -0.008 0.000 1.137 21 R CA 1.685 57.779 56.100 -0.010 0.000 0.943 21 R CB -0.785 29.506 30.300 -0.014 0.000 0.846 21 R HN 0.326 nan 8.270 nan 0.000 0.431 22 G N -0.881 107.916 108.800 -0.005 0.000 2.450 22 G HA2 -0.244 3.639 3.960 -0.128 0.000 0.220 22 G HA3 -0.244 3.639 3.960 -0.128 0.000 0.220 22 G C 1.291 176.193 174.900 0.004 0.000 1.130 22 G CA 1.320 46.417 45.100 -0.004 0.000 0.760 22 G HN 0.360 nan 8.290 nan 0.000 0.557 23 T N 0.720 115.278 114.554 0.007 0.000 2.737 23 T HA -0.076 4.197 4.350 -0.128 0.000 0.265 23 T C 2.587 177.299 174.700 0.020 0.000 1.038 23 T CA 1.103 63.212 62.100 0.014 0.000 1.144 23 T CB -0.243 68.634 68.868 0.015 0.000 0.866 23 T HN 0.069 nan 8.240 nan 0.000 0.434 24 V N 1.695 121.618 119.914 0.014 0.000 2.287 24 V HA -0.270 3.773 4.120 -0.128 0.000 0.248 24 V C 2.619 178.737 176.094 0.039 0.000 1.053 24 V CA 1.777 64.089 62.300 0.020 0.000 1.027 24 V CB -0.771 31.049 31.823 -0.004 0.000 0.646 24 V HN 0.502 nan 8.190 nan 0.000 0.447 25 Q N -0.197 119.616 119.800 0.022 0.000 2.030 25 Q HA -0.210 4.054 4.340 -0.128 0.000 0.204 25 Q C 2.452 178.491 176.000 0.064 0.000 0.986 25 Q CA 2.007 57.831 55.803 0.035 0.000 0.843 25 Q CB -0.518 28.226 28.738 0.009 0.000 0.904 25 Q HN 0.670 nan 8.270 nan 0.000 0.420 26 A N 0.655 123.498 122.820 0.038 0.000 1.908 26 A HA -0.189 4.054 4.320 -0.128 0.000 0.218 26 A C 2.069 179.675 177.584 0.037 0.000 1.181 26 A CA 1.310 53.365 52.037 0.030 0.000 0.627 26 A CB -0.718 18.292 19.000 0.016 0.000 0.818 26 A HN 0.312 nan 8.150 nan 0.000 0.445 27 L N -1.737 119.516 121.223 0.048 0.000 2.109 27 L HA -0.161 4.102 4.340 -0.128 0.000 0.207 27 L C 2.714 179.617 176.870 0.055 0.000 1.086 27 L CA 1.474 56.340 54.840 0.044 0.000 0.760 27 L CB -0.578 41.508 42.059 0.045 0.000 0.910 27 L HN 0.618 nan 8.230 nan 0.000 0.437 28 H N 0.245 119.312 119.070 -0.005 0.000 2.357 28 H HA -0.139 4.340 4.556 -0.129 0.000 0.301 28 H C 2.108 177.432 175.328 -0.007 0.000 1.082 28 H CA 1.495 57.540 56.048 -0.005 0.000 1.342 28 H CB 0.369 30.127 29.762 -0.006 0.000 1.389 28 H HN 0.323 nan 8.280 nan 0.000 0.511 29 A N 0.148 122.989 122.820 0.036 0.000 1.978 29 A HA -0.137 4.106 4.320 -0.128 0.000 0.220 29 A C 2.327 179.873 177.584 -0.064 0.000 1.170 29 A CA 2.030 54.055 52.037 -0.021 0.000 0.636 29 A CB -0.806 18.209 19.000 0.024 0.000 0.810 29 A HN 0.555 nan 8.150 nan 0.000 0.448 30 T N -1.471 113.053 114.554 -0.049 0.000 3.129 30 T HA 0.390 4.663 4.350 -0.128 0.000 0.251 30 T C 1.321 175.982 174.700 -0.066 0.000 1.117 30 T CA 0.890 62.959 62.100 -0.051 0.000 1.034 30 T CB 0.141 68.989 68.868 -0.033 0.000 0.968 30 T HN 1.495 nan 8.240 nan 0.000 0.526 31 G N 1.319 110.057 108.800 -0.104 0.000 2.141 31 G HA2 -0.057 3.826 3.960 -0.128 0.000 0.231 31 G HA3 -0.057 3.826 3.960 -0.128 0.000 0.231 31 G C 0.247 175.109 174.900 -0.063 0.000 0.984 31 G CA -0.281 44.756 45.100 -0.105 0.000 0.660 31 G HN 0.920 nan 8.290 nan 0.000 0.525 32 A N 0.036 122.834 122.820 -0.037 0.000 2.386 32 A HA 0.708 4.951 4.320 -0.128 0.000 0.248 32 A C 0.786 178.375 177.584 0.008 0.000 1.082 32 A CA -0.007 52.028 52.037 -0.004 0.000 0.789 32 A CB 0.309 19.317 19.000 0.014 0.000 1.025 32 A HN 0.508 nan 8.150 nan 0.000 0.490 33 R N 0.793 121.304 120.500 0.018 0.000 2.221 33 R HA 0.462 4.725 4.340 -0.128 0.000 0.327 33 R C -1.221 175.102 176.300 0.039 0.000 1.033 33 R CA -0.341 55.779 56.100 0.033 0.000 0.887 33 R CB 1.065 31.378 30.300 0.021 0.000 1.057 33 R HN 0.417 nan 8.270 nan 0.000 0.455 34 V N 3.956 123.904 119.914 0.056 0.000 2.555 34 V HA 0.291 4.334 4.120 -0.128 0.000 0.302 34 V C -0.110 175.999 176.094 0.024 0.000 1.038 34 V CA -0.899 61.426 62.300 0.041 0.000 0.887 34 V CB 2.200 34.057 31.823 0.056 0.000 0.991 34 V HN 0.442 nan 8.190 nan 0.000 0.434 35 V N 3.984 123.904 119.914 0.011 0.000 2.328 35 V HA 0.647 4.690 4.120 -0.128 0.000 0.278 35 V C 0.495 176.586 176.094 -0.005 0.000 1.021 35 V CA -0.452 61.848 62.300 0.000 0.000 0.838 35 V CB 1.343 33.162 31.823 -0.006 0.000 0.999 35 V HN 0.975 nan 8.190 nan 0.000 0.447 36 A N 5.677 128.492 122.820 -0.009 0.000 2.252 36 A HA 0.753 4.996 4.320 -0.128 0.000 0.309 36 A C -0.492 177.082 177.584 -0.016 0.000 1.285 36 A CA -0.384 51.645 52.037 -0.013 0.000 0.900 36 A CB 0.712 19.700 19.000 -0.019 0.000 1.157 36 A HN 0.640 nan 8.150 nan 0.000 0.536 37 V N 2.249 122.153 119.914 -0.016 0.000 2.448 37 V HA 0.792 4.835 4.120 -0.128 0.000 0.295 37 V C 0.279 176.363 176.094 -0.017 0.000 1.025 37 V CA -0.178 62.111 62.300 -0.019 0.000 0.859 37 V CB 1.366 33.174 31.823 -0.024 0.000 0.988 37 V HN 0.962 nan 8.190 nan 0.000 0.431 38 S N 2.546 118.237 115.700 -0.016 0.000 2.587 38 S HA 0.438 4.831 4.470 -0.128 0.000 0.269 38 S C 0.436 175.028 174.600 -0.012 0.000 1.154 38 S CA -0.633 57.559 58.200 -0.013 0.000 0.824 38 S CB 2.109 65.301 63.200 -0.013 0.000 1.118 38 S HN 0.758 nan 8.310 nan 0.000 0.462 39 R N 0.305 120.799 120.500 -0.010 0.000 2.093 39 R HA 0.132 4.395 4.340 -0.128 0.000 0.224 39 R C -0.140 176.156 176.300 -0.008 0.000 1.101 39 R CA 1.053 57.149 56.100 -0.007 0.000 0.979 39 R CB -0.112 30.185 30.300 -0.005 0.000 0.877 39 R HN 0.591 nan 8.270 nan 0.000 0.441 40 T N 0.488 115.036 114.554 -0.009 0.000 2.758 40 T HA 0.070 4.343 4.350 -0.128 0.000 0.285 40 T C 0.183 174.876 174.700 -0.011 0.000 0.981 40 T CA -0.494 61.600 62.100 -0.009 0.000 0.965 40 T CB 1.910 70.772 68.868 -0.010 0.000 0.927 40 T HN 0.058 nan 8.240 nan 0.000 0.448 41 Q N 3.734 123.528 119.800 -0.010 0.000 2.084 41 Q HA -0.070 4.193 4.340 -0.128 0.000 0.202 41 Q C 2.325 178.317 176.000 -0.013 0.000 0.978 41 Q CA 2.138 57.934 55.803 -0.011 0.000 0.844 41 Q CB -0.512 28.220 28.738 -0.010 0.000 0.898 41 Q HN 0.859 nan 8.270 nan 0.000 0.426 42 A N 0.577 123.390 122.820 -0.012 0.000 1.917 42 A HA -0.253 3.990 4.320 -0.128 0.000 0.219 42 A C 1.774 179.349 177.584 -0.016 0.000 1.182 42 A CA 1.970 53.999 52.037 -0.013 0.000 0.633 42 A CB -0.912 18.081 19.000 -0.011 0.000 0.819 42 A HN 0.503 nan 8.150 nan 0.000 0.448 43 D N 0.006 120.396 120.400 -0.016 0.000 2.123 43 D HA -0.130 4.433 4.640 -0.128 0.000 0.196 43 D C 1.908 178.195 176.300 -0.022 0.000 0.992 43 D CA 1.206 55.195 54.000 -0.018 0.000 0.833 43 D CB -0.367 40.423 40.800 -0.016 0.000 0.954 43 D HN 0.492 nan 8.370 nan 0.000 0.455 44 L N 0.700 121.910 121.223 -0.021 0.000 2.072 44 L HA -0.121 4.142 4.340 -0.128 0.000 0.205 44 L C 1.987 178.841 176.870 -0.028 0.000 1.079 44 L CA 0.834 55.659 54.840 -0.025 0.000 0.752 44 L CB -0.283 41.763 42.059 -0.021 0.000 0.906 44 L HN -0.100 nan 8.230 nan 0.000 0.436 45 D N 0.114 120.500 120.400 -0.023 0.000 2.106 45 D HA -0.196 4.367 4.640 -0.128 0.000 0.191 45 D C 2.383 178.667 176.300 -0.028 0.000 0.997 45 D CA 1.989 55.975 54.000 -0.023 0.000 0.834 45 D CB -0.302 40.487 40.800 -0.018 0.000 0.956 45 D HN 0.352 nan 8.370 nan 0.000 0.448 46 S N 0.407 116.091 115.700 -0.027 0.000 2.382 46 S HA -0.147 4.246 4.470 -0.128 0.000 0.228 46 S C 2.015 176.591 174.600 -0.041 0.000 1.027 46 S CA 0.630 58.812 58.200 -0.029 0.000 0.991 46 S CB -0.539 62.647 63.200 -0.024 0.000 0.823 46 S HN 0.164 nan 8.310 nan 0.000 0.469 47 L N 2.780 123.976 121.223 -0.046 0.000 2.056 47 L HA 0.047 4.310 4.340 -0.128 0.000 0.207 47 L C 2.668 179.483 176.870 -0.091 0.000 1.078 47 L CA 1.858 56.659 54.840 -0.064 0.000 0.749 47 L CB -0.952 41.074 42.059 -0.055 0.000 0.901 47 L HN 0.402 nan 8.230 nan 0.000 0.433 48 V N -2.184 117.686 119.914 -0.074 0.000 2.490 48 V HA -0.246 3.797 4.120 -0.128 0.000 0.250 48 V C 2.557 178.606 176.094 -0.076 0.000 1.061 48 V CA 1.765 64.017 62.300 -0.081 0.000 1.064 48 V CB -1.001 30.791 31.823 -0.051 0.000 0.670 48 V HN 0.477 nan 8.190 nan 0.000 0.461 49 R N 0.542 121.008 120.500 -0.057 0.000 2.073 49 R HA -0.123 4.141 4.340 -0.128 0.000 0.234 49 R C 2.421 178.688 176.300 -0.055 0.000 1.134 49 R CA 2.021 58.094 56.100 -0.045 0.000 0.952 49 R CB -0.448 29.833 30.300 -0.031 0.000 0.850 49 R HN 0.653 nan 8.270 nan 0.000 0.433 50 E N -0.336 119.822 120.200 -0.070 0.000 2.110 50 E HA -0.119 4.154 4.350 -0.128 0.000 0.193 50 E C 0.313 176.828 176.600 -0.143 0.000 0.988 50 E CA 0.719 57.072 56.400 -0.078 0.000 0.804 50 E CB 0.151 29.809 29.700 -0.070 0.000 0.745 50 E HN 0.234 nan 8.360 nan 0.000 0.458 51 C N 1.705 120.851 119.300 -0.257 0.000 3.273 51 C HA 0.316 4.699 4.460 -0.128 0.000 0.227 51 C C -2.522 172.138 174.990 -0.550 0.000 1.409 51 C CA -1.728 56.889 59.018 -0.669 0.000 1.516 51 C CB -0.390 26.906 27.740 -0.740 0.000 1.853 51 C HN 0.121 nan 8.230 nan 0.000 0.472 52 P HA 0.295 nan 4.420 nan 0.000 0.264 52 P C 0.987 178.337 177.300 0.083 0.000 1.193 52 P CA 1.724 64.812 63.100 -0.021 0.000 0.763 52 P CB 0.428 32.149 31.700 0.036 0.000 0.810 53 G N 2.454 111.281 108.800 0.044 0.000 2.195 53 G HA2 -0.208 3.675 3.960 -0.128 0.000 0.224 53 G HA3 -0.208 3.675 3.960 -0.128 0.000 0.224 53 G C 0.194 175.133 174.900 0.065 0.000 0.990 53 G CA 0.051 45.195 45.100 0.074 0.000 0.639 53 G HN 0.664 nan 8.290 nan 0.000 0.514 54 I N -0.829 119.756 120.570 0.026 0.000 2.696 54 I HA 0.676 4.769 4.170 -0.128 0.000 0.284 54 I C 0.066 176.183 176.117 0.000 0.000 1.129 54 I CA -0.490 60.818 61.300 0.015 0.000 1.410 54 I CB 0.686 38.666 38.000 -0.033 0.000 1.399 54 I HN 0.094 nan 8.210 nan 0.000 0.579 55 E N 6.607 126.810 120.200 0.004 0.000 2.055 55 E HA 0.346 4.619 4.350 -0.128 0.000 0.274 55 E C -2.356 174.238 176.600 -0.010 0.000 0.949 55 E CA -1.944 54.455 56.400 -0.003 0.000 0.775 55 E CB 0.765 30.465 29.700 -0.000 0.000 1.097 55 E HN 0.518 nan 8.360 nan 0.000 0.404 56 P HA 0.056 nan 4.420 nan 0.000 0.279 56 P C -0.791 176.499 177.300 -0.016 0.000 1.239 56 P CA -0.346 62.743 63.100 -0.017 0.000 0.789 56 P CB 1.376 33.064 31.700 -0.020 0.000 0.933 57 V N 4.536 124.440 119.914 -0.017 0.000 2.462 57 V HA 0.251 4.294 4.120 -0.128 0.000 0.288 57 V C -1.022 175.061 176.094 -0.018 0.000 1.020 57 V CA -0.696 61.593 62.300 -0.018 0.000 0.857 57 V CB 1.027 32.837 31.823 -0.022 0.000 1.013 57 V HN 0.756 nan 8.190 nan 0.000 0.431 58 C N 7.218 126.508 119.300 -0.016 0.000 2.303 58 C HA 0.845 5.228 4.460 -0.128 0.000 0.341 58 C C -0.231 174.751 174.990 -0.014 0.000 1.244 58 C CA 0.042 59.051 59.018 -0.014 0.000 1.765 58 C CB -0.061 27.671 27.740 -0.012 0.000 2.379 58 C HN 0.975 nan 8.230 nan 0.000 0.530 59 V N 6.093 125.998 119.914 -0.015 0.000 3.077 59 V HA 0.423 4.466 4.120 -0.128 0.000 0.299 59 V C -1.273 174.815 176.094 -0.010 0.000 1.276 59 V CA -0.411 61.881 62.300 -0.014 0.000 0.993 59 V CB 2.177 33.986 31.823 -0.023 0.000 1.076 59 V HN 0.845 nan 8.190 nan 0.000 0.434 60 D N 4.469 124.867 120.400 -0.003 0.000 2.393 60 D HA 0.262 4.825 4.640 -0.128 0.000 0.232 60 D C 1.085 177.388 176.300 0.005 0.000 1.192 60 D CA 0.015 54.017 54.000 0.004 0.000 0.882 60 D CB 1.214 42.021 40.800 0.012 0.000 1.038 60 D HN 0.560 nan 8.370 nan 0.000 0.499 61 L N 2.875 124.097 121.223 -0.001 0.000 2.456 61 L HA 0.003 4.266 4.340 -0.128 0.000 0.224 61 L C 2.350 179.235 176.870 0.025 0.000 1.148 61 L CA 0.691 55.528 54.840 -0.005 0.000 0.825 61 L CB 0.005 42.055 42.059 -0.016 0.000 0.937 61 L HN 0.442 nan 8.230 nan 0.000 0.450 62 G N -1.306 107.518 108.800 0.039 0.000 2.534 62 G HA2 -0.190 3.693 3.960 -0.128 0.000 0.217 62 G HA3 -0.190 3.693 3.960 -0.128 0.000 0.217 62 G C 0.485 175.445 174.900 0.101 0.000 1.128 62 G CA 0.056 45.197 45.100 0.069 0.000 0.784 62 G HN 0.216 nan 8.290 nan 0.000 0.542 63 D N -0.331 120.119 120.400 0.083 0.000 2.456 63 D HA 0.039 4.602 4.640 -0.128 0.000 0.219 63 D C 0.880 177.262 176.300 0.136 0.000 1.126 63 D CA -1.038 53.026 54.000 0.107 0.000 0.890 63 D CB 0.080 40.920 40.800 0.066 0.000 1.025 63 D HN 0.190 nan 8.370 nan 0.000 0.511 64 W N 4.026 125.336 121.300 0.016 0.000 2.317 64 W HA -0.242 4.340 4.660 -0.131 0.000 0.318 64 W C 0.900 177.426 176.519 0.011 0.000 1.227 64 W CA 1.419 58.773 57.345 0.015 0.000 1.269 64 W CB 0.130 29.601 29.460 0.018 0.000 1.155 64 W HN 0.421 nan 8.180 nan 0.000 0.484 65 E N 0.470 120.852 120.200 0.303 0.000 2.077 65 E HA -0.135 4.138 4.350 -0.128 0.000 0.193 65 E C 2.352 178.983 176.600 0.052 0.000 0.989 65 E CA 2.088 58.599 56.400 0.184 0.000 0.800 65 E CB -0.994 28.806 29.700 0.168 0.000 0.746 65 E HN 0.253 nan 8.360 nan 0.000 0.452 66 A N 0.140 122.984 122.820 0.040 0.000 1.968 66 A HA -0.112 4.131 4.320 -0.128 0.000 0.217 66 A C 2.285 179.846 177.584 -0.038 0.000 1.169 66 A CA 1.675 53.715 52.037 0.005 0.000 0.638 66 A CB -0.769 18.240 19.000 0.015 0.000 0.812 66 A HN 0.242 nan 8.150 nan 0.000 0.446 67 T N -0.371 114.137 114.554 -0.076 0.000 2.674 67 T HA -0.168 4.105 4.350 -0.128 0.000 0.265 67 T C 1.856 176.454 174.700 -0.170 0.000 1.039 67 T CA 1.511 63.530 62.100 -0.135 0.000 1.150 67 T CB -0.265 68.484 68.868 -0.198 0.000 0.864 67 T HN 0.684 nan 8.240 nan 0.000 0.427 68 E N 0.930 120.991 120.200 -0.232 0.000 2.086 68 E HA -0.242 4.031 4.350 -0.128 0.000 0.200 68 E C 2.423 178.966 176.600 -0.095 0.000 1.012 68 E CA 1.279 57.563 56.400 -0.193 0.000 0.812 68 E CB -0.007 29.589 29.700 -0.173 0.000 0.743 68 E HN 0.403 nan 8.360 nan 0.000 0.453 69 R N -0.280 120.184 120.500 -0.060 0.000 2.066 69 R HA -0.066 4.197 4.340 -0.128 0.000 0.232 69 R C 2.441 178.719 176.300 -0.036 0.000 1.131 69 R CA 1.109 57.190 56.100 -0.033 0.000 0.955 69 R CB -0.279 30.014 30.300 -0.012 0.000 0.851 69 R HN 0.169 nan 8.270 nan 0.000 0.432 70 A N 0.834 123.628 122.820 -0.043 0.000 1.930 70 A HA -0.061 4.183 4.320 -0.128 0.000 0.217 70 A C 1.874 179.430 177.584 -0.047 0.000 1.175 70 A CA 1.103 53.116 52.037 -0.040 0.000 0.627 70 A CB -0.196 18.781 19.000 -0.039 0.000 0.815 70 A HN 0.192 nan 8.150 nan 0.000 0.443 71 L N -0.917 120.266 121.223 -0.066 0.000 2.667 71 L HA 0.187 4.450 4.340 -0.128 0.000 0.232 71 L C 2.291 179.124 176.870 -0.062 0.000 1.138 71 L CA 0.103 54.904 54.840 -0.066 0.000 0.921 71 L CB -0.374 41.633 42.059 -0.085 0.000 1.180 71 L HN 0.443 nan 8.230 nan 0.000 0.487 72 G N 1.394 110.160 108.800 -0.056 0.000 2.875 72 G HA2 -0.368 3.515 3.960 -0.128 0.000 0.227 72 G HA3 -0.368 3.515 3.960 -0.128 0.000 0.227 72 G C 1.018 175.899 174.900 -0.032 0.000 1.259 72 G CA 1.246 46.322 45.100 -0.041 0.000 0.780 72 G HN 0.503 nan 8.290 nan 0.000 0.685 73 S N -0.122 115.563 115.700 -0.025 0.000 2.694 73 S HA 0.476 4.869 4.470 -0.128 0.000 0.211 73 S C 1.001 175.589 174.600 -0.020 0.000 1.328 73 S CA 0.081 58.270 58.200 -0.020 0.000 1.236 73 S CB 1.254 64.446 63.200 -0.014 0.000 1.121 73 S HN 0.297 nan 8.310 nan 0.000 0.517 74 V N 1.853 121.752 119.914 -0.025 0.000 2.515 74 V HA 0.259 4.302 4.120 -0.128 0.000 0.250 74 V C 1.384 177.468 176.094 -0.017 0.000 1.058 74 V CA 2.219 64.505 62.300 -0.023 0.000 1.064 74 V CB -0.750 31.055 31.823 -0.029 0.000 0.675 74 V HN 1.171 nan 8.190 nan 0.000 0.461 75 G N 0.126 108.916 108.800 -0.017 0.000 2.582 75 G HA2 -0.121 3.762 3.960 -0.128 0.000 0.222 75 G HA3 -0.121 3.762 3.960 -0.128 0.000 0.222 75 G C -2.567 172.325 174.900 -0.013 0.000 1.311 75 G CA -0.344 44.748 45.100 -0.013 0.000 0.915 75 G HN 0.414 nan 8.290 nan 0.000 0.528 76 P HA 0.483 nan 4.420 nan 0.000 0.271 76 P C -0.527 176.768 177.300 -0.008 0.000 1.226 76 P CA 0.016 63.111 63.100 -0.009 0.000 0.765 76 P CB 1.342 33.038 31.700 -0.005 0.000 0.835 77 V N 3.981 123.889 119.914 -0.011 0.000 2.483 77 V HA 0.140 4.183 4.120 -0.128 0.000 0.297 77 V C 0.711 176.801 176.094 -0.007 0.000 1.027 77 V CA -0.238 62.057 62.300 -0.009 0.000 0.855 77 V CB 1.833 33.648 31.823 -0.014 0.000 0.995 77 V HN 0.496 nan 8.190 nan 0.000 0.424 78 D N 3.682 124.081 120.400 -0.002 0.000 2.301 78 D HA 0.215 4.778 4.640 -0.128 0.000 0.206 78 D C 0.181 176.481 176.300 -0.000 0.000 0.979 78 D CA 0.913 54.912 54.000 -0.001 0.000 0.874 78 D CB 1.059 41.862 40.800 0.004 0.000 0.968 78 D HN 0.298 nan 8.370 nan 0.000 0.510 79 L N 0.619 121.842 121.223 0.000 0.000 2.409 79 L HA 0.472 4.735 4.340 -0.128 0.000 0.262 79 L C -1.386 175.483 176.870 -0.001 0.000 0.992 79 L CA -1.011 53.830 54.840 0.001 0.000 0.817 79 L CB 2.997 45.060 42.059 0.006 0.000 1.350 79 L HN -0.192 nan 8.230 nan 0.000 0.411 80 L N 2.813 124.035 121.223 -0.001 0.000 2.470 80 L HA 0.671 4.934 4.340 -0.128 0.000 0.268 80 L C -1.417 175.453 176.870 0.000 0.000 0.964 80 L CA -0.324 54.514 54.840 -0.004 0.000 0.839 80 L CB 2.184 44.238 42.059 -0.009 0.000 1.276 80 L HN 0.253 nan 8.230 nan 0.000 0.403 81 V N 4.928 124.842 119.914 0.001 0.000 2.326 81 V HA 0.474 4.517 4.120 -0.128 0.000 0.281 81 V C -0.310 175.785 176.094 0.001 0.000 1.015 81 V CA -0.702 61.601 62.300 0.005 0.000 0.823 81 V CB 1.199 33.027 31.823 0.009 0.000 1.009 81 V HN 0.725 nan 8.190 nan 0.000 0.436 82 N N 3.959 122.659 118.700 0.001 0.000 2.482 82 N HA 0.118 4.781 4.740 -0.128 0.000 0.242 82 N C 0.689 176.200 175.510 0.001 0.000 1.100 82 N CA 0.131 53.179 53.050 -0.002 0.000 0.946 82 N CB 1.035 39.521 38.487 -0.003 0.000 1.227 82 N HN 0.817 nan 8.380 nan 0.000 0.508 83 N N 1.269 119.970 118.700 0.001 0.000 2.382 83 N HA 0.062 4.725 4.740 -0.128 0.000 0.200 83 N C 0.118 175.633 175.510 0.008 0.000 1.122 83 N CA -0.256 52.798 53.050 0.007 0.000 0.870 83 N CB 0.343 38.835 38.487 0.009 0.000 1.176 83 N HN 0.378 nan 8.380 nan 0.000 0.474 84 A N 0.573 123.395 122.820 0.002 0.000 2.567 84 A HA 0.498 4.741 4.320 -0.128 0.000 0.240 84 A C 0.124 177.712 177.584 0.007 0.000 1.053 84 A CA 0.626 52.665 52.037 0.003 0.000 0.755 84 A CB -0.402 18.596 19.000 -0.003 0.000 0.978 84 A HN 0.532 nan 8.150 nan 0.000 0.507 85 A N 1.564 124.396 122.820 0.020 0.000 2.601 85 A HA 0.670 4.913 4.320 -0.128 0.000 0.291 85 A C -0.550 177.062 177.584 0.047 0.000 1.075 85 A CA 0.098 52.155 52.037 0.033 0.000 0.671 85 A CB 0.790 19.831 19.000 0.067 0.000 1.277 85 A HN 2.303 nan 8.150 nan 0.000 0.417 86 V N -1.846 118.100 119.914 0.053 0.000 2.680 86 V HA 0.934 4.977 4.120 -0.128 0.000 0.309 86 V C 0.064 176.208 176.094 0.084 0.000 1.052 86 V CA -0.239 62.083 62.300 0.036 0.000 0.908 86 V CB 1.393 33.220 31.823 0.006 0.000 1.001 86 V HN 2.140 nan 8.190 nan 0.000 0.431 87 A N 5.858 128.655 122.820 -0.038 0.000 2.394 87 A HA 0.761 5.004 4.320 -0.128 0.000 0.333 87 A C -0.408 177.072 177.584 -0.174 0.000 1.397 87 A CA -0.491 51.427 52.037 -0.199 0.000 0.884 87 A CB -0.078 18.597 19.000 -0.542 0.000 1.147 87 A HN 0.942 nan 8.150 nan 0.000 0.505 88 L N 4.049 125.218 121.223 -0.089 0.000 2.270 88 L HA 0.359 4.622 4.340 -0.128 0.000 0.286 88 L C -0.690 176.111 176.870 -0.114 0.000 1.059 88 L CA -0.154 54.636 54.840 -0.083 0.000 0.839 88 L CB 0.614 42.659 42.059 -0.023 0.000 1.221 88 L HN 0.546 nan 8.230 nan 0.000 0.431 89 L N 4.452 125.565 121.223 -0.183 0.000 2.275 89 L HA 0.509 4.772 4.340 -0.128 0.000 0.288 89 L C -0.294 176.509 176.870 -0.112 0.000 1.046 89 L CA -0.369 54.336 54.840 -0.224 0.000 0.805 89 L CB 1.081 42.901 42.059 -0.398 0.000 1.193 89 L HN 0.624 nan 8.230 nan 0.000 0.426 90 Q N 3.610 123.380 119.800 -0.050 0.000 2.315 90 Q HA 0.421 4.685 4.340 -0.128 0.000 0.273 90 Q C -2.605 173.419 176.000 0.039 0.000 1.053 90 Q CA -2.085 53.713 55.803 -0.009 0.000 0.817 90 Q CB 2.807 31.546 28.738 0.003 0.000 1.326 90 Q HN 0.330 nan 8.270 nan 0.000 0.423 91 P HA -0.110 nan 4.420 nan 0.000 0.266 91 P C -0.063 177.310 177.300 0.121 0.000 1.193 91 P CA 0.115 63.271 63.100 0.093 0.000 0.770 91 P CB 0.396 32.133 31.700 0.062 0.000 0.836 92 F N 3.130 123.117 119.950 0.060 0.000 2.091 92 F HA -0.202 4.250 4.527 -0.125 0.000 0.299 92 F C 1.585 177.417 175.800 0.053 0.000 1.103 92 F CA 1.779 59.820 58.000 0.068 0.000 1.228 92 F CB -0.685 38.357 39.000 0.070 0.000 0.984 92 F HN 0.164 nan 8.300 nan 0.000 0.477 93 L N -0.276 120.890 121.223 -0.094 0.000 2.551 93 L HA -0.070 4.193 4.340 -0.128 0.000 0.228 93 L C 1.571 178.343 176.870 -0.164 0.000 1.153 93 L CA 0.894 55.623 54.840 -0.184 0.000 0.851 93 L CB -0.529 41.540 42.059 0.017 0.000 0.959 93 L HN 0.205 nan 8.230 nan 0.000 0.451 94 E N -0.830 119.302 120.200 -0.114 0.000 2.481 94 E HA 0.086 4.359 4.350 -0.128 0.000 0.198 94 E C 0.289 176.839 176.600 -0.083 0.000 1.027 94 E CA -0.272 56.080 56.400 -0.079 0.000 0.900 94 E CB 0.790 30.470 29.700 -0.033 0.000 0.993 94 E HN 0.092 nan 8.360 nan 0.000 0.482 95 V N 2.875 122.711 119.914 -0.129 0.000 2.644 95 V HA -0.061 3.982 4.120 -0.128 0.000 0.305 95 V C 0.704 176.765 176.094 -0.054 0.000 1.053 95 V CA 0.703 62.963 62.300 -0.067 0.000 1.186 95 V CB 0.522 32.304 31.823 -0.068 0.000 0.895 95 V HN 0.265 nan 8.190 nan 0.000 0.490 96 T N 2.015 116.575 114.554 0.010 0.000 2.918 96 T HA 0.370 4.643 4.350 -0.128 0.000 0.286 96 T C 0.889 175.626 174.700 0.062 0.000 1.026 96 T CA -0.790 61.316 62.100 0.011 0.000 1.031 96 T CB 1.663 70.539 68.868 0.013 0.000 1.046 96 T HN 0.611 nan 8.240 nan 0.000 0.479 97 K N 0.654 121.068 120.400 0.023 0.000 2.059 97 K HA -0.249 3.994 4.320 -0.128 0.000 0.212 97 K C 1.661 178.339 176.600 0.130 0.000 1.050 97 K CA 2.182 58.492 56.287 0.038 0.000 0.927 97 K CB -0.188 32.304 32.500 -0.013 0.000 0.714 97 K HN 0.713 nan 8.250 nan 0.000 0.447 98 E N 0.174 120.429 120.200 0.092 0.000 2.051 98 E HA -0.145 4.128 4.350 -0.128 0.000 0.192 98 E C 1.839 178.512 176.600 0.122 0.000 0.991 98 E CA 1.458 57.915 56.400 0.095 0.000 0.799 98 E CB -0.296 29.436 29.700 0.053 0.000 0.748 98 E HN 0.449 nan 8.360 nan 0.000 0.449 99 A N 0.260 123.152 122.820 0.120 0.000 1.898 99 A HA -0.146 4.097 4.320 -0.128 0.000 0.216 99 A C 2.134 179.826 177.584 0.181 0.000 1.181 99 A CA 1.234 53.340 52.037 0.115 0.000 0.620 99 A CB -0.870 18.183 19.000 0.088 0.000 0.819 99 A HN 0.335 nan 8.150 nan 0.000 0.442 100 F N 1.245 121.260 119.950 0.108 0.000 2.069 100 F HA -0.248 4.202 4.527 -0.129 0.000 0.298 100 F C 1.869 177.818 175.800 0.248 0.000 1.113 100 F CA 2.297 60.420 58.000 0.204 0.000 1.214 100 F CB -0.140 38.950 39.000 0.150 0.000 0.978 100 F HN 0.237 nan 8.300 nan 0.000 0.474 101 D N 0.040 120.703 120.400 0.438 0.000 2.084 101 D HA -0.192 4.372 4.640 -0.128 0.000 0.194 101 D C 2.257 178.657 176.300 0.167 0.000 0.990 101 D CA 1.359 55.551 54.000 0.320 0.000 0.826 101 D CB -0.541 40.401 40.800 0.236 0.000 0.971 101 D HN 0.098 nan 8.370 nan 0.000 0.453 102 R N 1.036 121.608 120.500 0.120 0.000 2.096 102 R HA -0.091 4.172 4.340 -0.128 0.000 0.240 102 R C 2.172 178.485 176.300 0.022 0.000 1.139 102 R CA 1.738 57.878 56.100 0.068 0.000 0.952 102 R CB -0.876 29.454 30.300 0.052 0.000 0.854 102 R HN -0.006 nan 8.270 nan 0.000 0.436 103 S N -0.397 115.291 115.700 -0.019 0.000 2.356 103 S HA -0.087 4.306 4.470 -0.128 0.000 0.223 103 S C 1.730 176.171 174.600 -0.265 0.000 1.032 103 S CA 1.535 59.647 58.200 -0.147 0.000 1.005 103 S CB -0.394 62.683 63.200 -0.204 0.000 0.867 103 S HN 0.325 nan 8.310 nan 0.000 0.449 104 F N 1.750 121.565 119.950 -0.225 0.000 2.234 104 F HA -0.034 4.413 4.527 -0.133 0.000 0.299 104 F C 2.373 178.136 175.800 -0.061 0.000 1.087 104 F CA 0.903 58.781 58.000 -0.203 0.000 1.340 104 F CB -0.322 38.460 39.000 -0.363 0.000 1.031 104 F HN 0.236 nan 8.300 nan 0.000 0.500 105 E N -0.269 120.003 120.200 0.120 0.000 2.051 105 E HA -0.168 4.105 4.350 -0.128 0.000 0.192 105 E C 2.278 178.928 176.600 0.083 0.000 0.991 105 E CA 1.610 58.083 56.400 0.123 0.000 0.799 105 E CB -0.288 29.483 29.700 0.119 0.000 0.748 105 E HN 0.187 nan 8.360 nan 0.000 0.449 106 V N 1.541 121.472 119.914 0.029 0.000 2.379 106 V HA -0.133 3.910 4.120 -0.128 0.000 0.243 106 V C 1.496 177.578 176.094 -0.020 0.000 1.035 106 V CA 1.452 63.757 62.300 0.009 0.000 1.035 106 V CB -0.354 31.469 31.823 -0.000 0.000 0.673 106 V HN 0.197 nan 8.190 nan 0.000 0.457 107 N N -0.568 118.083 118.700 -0.081 0.000 2.409 107 N HA 0.028 4.691 4.740 -0.128 0.000 0.179 107 N C 1.232 176.679 175.510 -0.105 0.000 1.032 107 N CA 0.825 53.797 53.050 -0.130 0.000 0.898 107 N CB 0.501 38.830 38.487 -0.263 0.000 0.971 107 N HN 0.407 nan 8.380 nan 0.000 0.441 108 L N -1.074 120.121 121.223 -0.047 0.000 2.658 108 L HA 0.315 4.579 4.340 -0.128 0.000 0.201 108 L C 1.860 178.790 176.870 0.101 0.000 1.050 108 L CA 0.268 55.126 54.840 0.031 0.000 0.893 108 L CB -0.139 41.973 42.059 0.088 0.000 1.503 108 L HN -0.241 nan 8.230 nan 0.000 0.485 109 R N 0.056 120.646 120.500 0.149 0.000 2.096 109 R HA -0.088 4.175 4.340 -0.128 0.000 0.235 109 R C 2.003 178.428 176.300 0.208 0.000 1.127 109 R CA 1.526 57.760 56.100 0.224 0.000 0.968 109 R CB -0.221 30.238 30.300 0.264 0.000 0.861 109 R HN 0.493 nan 8.270 nan 0.000 0.440 110 A N 0.129 123.021 122.820 0.120 0.000 1.933 110 A HA -0.100 4.143 4.320 -0.128 0.000 0.218 110 A C 2.210 179.797 177.584 0.005 0.000 1.175 110 A CA 1.449 53.507 52.037 0.036 0.000 0.628 110 A CB -0.440 18.569 19.000 0.014 0.000 0.814 110 A HN 0.213 nan 8.150 nan 0.000 0.444 111 V N 0.559 120.487 119.914 0.023 0.000 2.287 111 V HA -0.316 3.727 4.120 -0.128 0.000 0.248 111 V C 2.430 178.539 176.094 0.024 0.000 1.053 111 V CA 2.145 64.454 62.300 0.015 0.000 1.027 111 V CB -0.779 31.054 31.823 0.016 0.000 0.646 111 V HN 0.591 nan 8.190 nan 0.000 0.447 112 I N -0.371 120.238 120.570 0.066 0.000 2.127 112 I HA -0.352 3.741 4.170 -0.128 0.000 0.241 112 I C 2.677 178.812 176.117 0.031 0.000 1.075 112 I CA 2.266 63.620 61.300 0.089 0.000 1.334 112 I CB -0.527 37.579 38.000 0.177 0.000 1.040 112 I HN 0.394 nan 8.210 nan 0.000 0.405 113 Q N 0.801 120.576 119.800 -0.042 0.000 2.016 113 Q HA -0.168 4.095 4.340 -0.128 0.000 0.200 113 Q C 2.373 178.245 176.000 -0.214 0.000 0.978 113 Q CA 1.924 57.548 55.803 -0.299 0.000 0.833 113 Q CB 0.097 28.392 28.738 -0.738 0.000 0.895 113 Q HN 0.344 nan 8.270 nan 0.000 0.427 114 V N 0.442 120.267 119.914 -0.149 0.000 2.343 114 V HA -0.234 3.809 4.120 -0.128 0.000 0.247 114 V C 2.307 178.358 176.094 -0.073 0.000 1.051 114 V CA 1.887 64.120 62.300 -0.112 0.000 1.036 114 V CB -0.549 31.225 31.823 -0.080 0.000 0.654 114 V HN 0.330 nan 8.190 nan 0.000 0.451 115 S N -0.564 115.108 115.700 -0.047 0.000 2.370 115 S HA -0.289 4.104 4.470 -0.128 0.000 0.226 115 S C 1.992 176.574 174.600 -0.029 0.000 1.033 115 S CA 1.685 59.870 58.200 -0.026 0.000 1.011 115 S CB -0.329 62.868 63.200 -0.004 0.000 0.852 115 S HN 0.664 nan 8.310 nan 0.000 0.457 116 Q N 0.513 120.295 119.800 -0.031 0.000 2.030 116 Q HA -0.111 4.152 4.340 -0.128 0.000 0.204 116 Q C 2.204 178.175 176.000 -0.049 0.000 0.986 116 Q CA 1.564 57.350 55.803 -0.028 0.000 0.843 116 Q CB -0.451 28.282 28.738 -0.009 0.000 0.904 116 Q HN 0.507 nan 8.270 nan 0.000 0.420 117 I N -0.038 120.488 120.570 -0.073 0.000 2.118 117 I HA -0.314 3.779 4.170 -0.128 0.000 0.241 117 I C 2.264 178.348 176.117 -0.055 0.000 1.070 117 I CA 1.110 62.366 61.300 -0.073 0.000 1.327 117 I CB -0.380 37.562 38.000 -0.098 0.000 1.034 117 I HN 0.059 nan 8.210 nan 0.000 0.405 118 V N 0.850 120.735 119.914 -0.050 0.000 2.295 118 V HA -0.288 3.755 4.120 -0.128 0.000 0.246 118 V C 2.670 178.741 176.094 -0.038 0.000 1.049 118 V CA 2.012 64.290 62.300 -0.038 0.000 1.024 118 V CB -1.083 30.721 31.823 -0.030 0.000 0.648 118 V HN 0.512 nan 8.190 nan 0.000 0.447 119 A N -0.118 122.678 122.820 -0.041 0.000 1.902 119 A HA -0.227 4.016 4.320 -0.128 0.000 0.217 119 A C 2.366 179.904 177.584 -0.076 0.000 1.181 119 A CA 1.836 53.842 52.037 -0.052 0.000 0.623 119 A CB -0.513 18.457 19.000 -0.049 0.000 0.818 119 A HN 0.496 nan 8.150 nan 0.000 0.443 120 R N -0.877 119.582 120.500 -0.068 0.000 2.105 120 R HA -0.110 4.153 4.340 -0.128 0.000 0.239 120 R C 2.340 178.605 176.300 -0.058 0.000 1.135 120 R CA 1.177 57.235 56.100 -0.070 0.000 0.967 120 R CB -0.547 29.724 30.300 -0.048 0.000 0.861 120 R HN 0.548 nan 8.270 nan 0.000 0.442 121 G N 0.697 109.470 108.800 -0.045 0.000 2.404 121 G HA2 -0.201 3.682 3.960 -0.128 0.000 0.215 121 G HA3 -0.201 3.682 3.960 -0.128 0.000 0.215 121 G C 1.401 176.283 174.900 -0.030 0.000 1.174 121 G CA 0.294 45.373 45.100 -0.034 0.000 0.780 121 G HN 0.117 nan 8.290 nan 0.000 0.537 122 L N 0.131 121.334 121.223 -0.033 0.000 2.042 122 L HA -0.054 4.209 4.340 -0.128 0.000 0.210 122 L C 2.859 179.715 176.870 -0.024 0.000 1.076 122 L CA 0.874 55.700 54.840 -0.023 0.000 0.749 122 L CB -0.320 41.728 42.059 -0.019 0.000 0.893 122 L HN 0.202 nan 8.230 nan 0.000 0.432 123 I N -0.467 120.066 120.570 -0.060 0.000 2.252 123 I HA -0.254 3.839 4.170 -0.128 0.000 0.245 123 I C 2.790 178.891 176.117 -0.028 0.000 1.102 123 I CA 1.021 62.278 61.300 -0.071 0.000 1.385 123 I CB -0.471 37.397 38.000 -0.220 0.000 1.064 123 I HN 0.196 nan 8.210 nan 0.000 0.414 124 A N 0.979 123.779 122.820 -0.033 0.000 1.908 124 A HA -0.217 4.026 4.320 -0.128 0.000 0.218 124 A C 2.349 179.929 177.584 -0.005 0.000 1.181 124 A CA 1.656 53.683 52.037 -0.016 0.000 0.627 124 A CB -0.555 18.434 19.000 -0.018 0.000 0.818 124 A HN 0.341 nan 8.150 nan 0.000 0.445 125 R N -1.627 118.869 120.500 -0.006 0.000 2.236 125 R HA 0.175 4.438 4.340 -0.128 0.000 0.208 125 R C 1.221 177.525 176.300 0.006 0.000 1.036 125 R CA 0.545 56.644 56.100 -0.001 0.000 1.001 125 R CB -0.178 30.120 30.300 -0.004 0.000 0.896 125 R HN 0.712 nan 8.270 nan 0.000 0.464 126 G N 1.294 110.102 108.800 0.013 0.000 2.246 126 G HA2 -0.238 3.645 3.960 -0.128 0.000 0.273 126 G HA3 -0.238 3.645 3.960 -0.128 0.000 0.273 126 G C -0.021 174.892 174.900 0.022 0.000 1.055 126 G CA 0.383 45.499 45.100 0.027 0.000 0.851 126 G HN 0.288 nan 8.290 nan 0.000 0.500 127 V N -3.081 116.844 119.914 0.018 0.000 2.864 127 V HA 0.967 5.010 4.120 -0.128 0.000 0.314 127 V C -1.805 174.298 176.094 0.016 0.000 1.073 127 V CA -2.474 59.832 62.300 0.011 0.000 0.956 127 V CB 2.209 34.033 31.823 0.003 0.000 1.023 127 V HN 0.145 nan 8.190 nan 0.000 0.435 128 P HA 0.638 nan 4.420 nan 0.000 0.274 128 P C -0.014 177.290 177.300 0.007 0.000 1.246 128 P CA 0.345 63.452 63.100 0.012 0.000 0.795 128 P CB 1.398 33.099 31.700 0.001 0.000 1.006 129 G N -1.208 107.597 108.800 0.008 0.000 2.619 129 G HA2 0.662 4.545 3.960 -0.128 0.000 0.305 129 G HA3 0.662 4.545 3.960 -0.128 0.000 0.305 129 G C -2.139 172.761 174.900 -0.000 0.000 1.330 129 G CA -0.263 44.839 45.100 0.002 0.000 0.789 129 G HN 0.635 nan 8.290 nan 0.000 0.487 130 A N -0.748 122.070 122.820 -0.003 0.000 2.574 130 A HA 0.792 5.035 4.320 -0.128 0.000 0.297 130 A C -1.389 176.193 177.584 -0.003 0.000 1.062 130 A CA -0.490 51.543 52.037 -0.007 0.000 0.686 130 A CB 1.210 20.199 19.000 -0.019 0.000 1.285 130 A HN 0.841 nan 8.150 nan 0.000 0.403 131 I N 1.545 122.114 120.570 -0.001 0.000 2.498 131 I HA 0.520 4.613 4.170 -0.128 0.000 0.290 131 I C -0.976 175.145 176.117 0.007 0.000 1.032 131 I CA -1.054 60.248 61.300 0.003 0.000 1.073 131 I CB 2.183 40.186 38.000 0.005 0.000 1.251 131 I HN 0.321 nan 8.210 nan 0.000 0.426 132 V N 5.243 125.163 119.914 0.010 0.000 2.487 132 V HA 0.395 4.439 4.120 -0.128 0.000 0.298 132 V C -0.432 175.672 176.094 0.017 0.000 1.028 132 V CA -0.776 61.535 62.300 0.017 0.000 0.860 132 V CB 1.779 33.614 31.823 0.021 0.000 0.991 132 V HN 0.626 nan 8.190 nan 0.000 0.427 133 N N 3.219 121.932 118.700 0.022 0.000 2.425 133 N HA 0.375 5.038 4.740 -0.128 0.000 0.268 133 N C -0.488 175.034 175.510 0.021 0.000 0.991 133 N CA -0.364 52.696 53.050 0.018 0.000 0.931 133 N CB 2.174 40.671 38.487 0.018 0.000 1.130 133 N HN 0.403 nan 8.380 nan 0.000 0.493 134 V N 1.609 121.532 119.914 0.015 0.000 2.387 134 V HA 0.103 4.146 4.120 -0.128 0.000 0.260 134 V C 1.143 177.243 176.094 0.010 0.000 1.054 134 V CA 0.024 62.335 62.300 0.017 0.000 0.967 134 V CB 0.319 32.154 31.823 0.019 0.000 1.036 134 V HN 0.653 nan 8.190 nan 0.000 0.481 135 S N 3.679 119.390 115.700 0.018 0.000 2.666 135 S HA 0.692 5.085 4.470 -0.128 0.000 0.230 135 S C 0.224 174.837 174.600 0.022 0.000 1.146 135 S CA 0.108 58.313 58.200 0.009 0.000 1.162 135 S CB 1.441 64.666 63.200 0.042 0.000 1.085 135 S HN 0.753 nan 8.310 nan 0.000 0.514 136 S N -0.772 114.958 115.700 0.051 0.000 2.543 136 S HA 0.239 4.632 4.470 -0.128 0.000 0.274 136 S C 0.182 174.861 174.600 0.132 0.000 1.149 136 S CA -0.250 57.991 58.200 0.068 0.000 0.866 136 S CB 1.263 64.526 63.200 0.106 0.000 1.111 136 S HN 0.726 nan 8.310 nan 0.000 0.457 137 Q N 1.519 121.318 119.800 -0.002 0.000 2.197 137 Q HA -0.216 4.047 4.340 -0.128 0.000 0.211 137 Q C 2.091 178.306 176.000 0.357 0.000 0.993 137 Q CA 2.600 58.433 55.803 0.049 0.000 0.883 137 Q CB -0.450 28.111 28.738 -0.295 0.000 0.916 137 Q HN 0.809 nan 8.270 nan 0.000 0.418 138 c N 0.847 119.567 118.600 0.200 0.000 2.419 138 c HA -0.087 4.406 4.570 -0.128 0.000 0.283 138 c C 3.026 177.228 174.090 0.187 0.000 1.373 138 c CA 1.218 57.673 56.329 0.210 0.000 1.781 138 c CB -1.428 41.249 42.510 0.279 0.000 1.886 138 c HN 0.813 nan 8.230 nan 0.000 0.520 139 S N -0.512 115.297 115.700 0.182 0.000 2.441 139 S HA -0.256 4.137 4.470 -0.128 0.000 0.242 139 S C 1.503 176.151 174.600 0.080 0.000 1.018 139 S CA 2.058 60.329 58.200 0.119 0.000 0.988 139 S CB -0.481 62.807 63.200 0.147 0.000 0.778 139 S HN 0.892 nan 8.310 nan 0.000 0.498 140 Q N -0.907 118.953 119.800 0.099 0.000 2.081 140 Q HA 0.331 4.594 4.340 -0.128 0.000 0.220 140 Q C -0.601 175.379 176.000 -0.034 0.000 0.775 140 Q CA -0.297 55.436 55.803 -0.116 0.000 0.983 140 Q CB 0.989 29.366 28.738 -0.601 0.000 1.188 140 Q HN 0.249 nan 8.270 nan 0.000 0.458 141 R N 0.484 121.083 120.500 0.165 0.000 2.574 141 R HA 0.628 4.891 4.340 -0.128 0.000 0.288 141 R C -1.023 175.392 176.300 0.193 0.000 1.004 141 R CA -0.486 55.744 56.100 0.217 0.000 0.895 141 R CB 1.633 32.205 30.300 0.453 0.000 1.191 141 R HN 0.048 nan 8.270 nan 0.000 0.444 142 A N 2.244 125.155 122.820 0.152 0.000 2.354 142 A HA 0.577 4.820 4.320 -0.128 0.000 0.269 142 A C -0.244 177.424 177.584 0.139 0.000 1.109 142 A CA -0.365 51.753 52.037 0.135 0.000 0.800 142 A CB 0.773 19.834 19.000 0.102 0.000 1.045 142 A HN 0.367 nan 8.150 nan 0.000 0.489 143 V N 2.023 122.003 119.914 0.110 0.000 2.588 143 V HA 0.294 4.337 4.120 -0.128 0.000 0.304 143 V C 0.368 176.530 176.094 0.113 0.000 1.042 143 V CA -0.602 61.729 62.300 0.051 0.000 0.877 143 V CB 1.867 33.569 31.823 -0.202 0.000 0.996 143 V HN 1.017 nan 8.190 nan 0.000 0.425 144 T N 5.248 119.878 114.554 0.127 0.000 2.903 144 T HA -0.003 4.270 4.350 -0.128 0.000 0.299 144 T C 0.950 175.804 174.700 0.256 0.000 1.041 144 T CA 0.913 63.107 62.100 0.156 0.000 1.138 144 T CB -0.245 68.686 68.868 0.104 0.000 1.040 144 T HN 0.896 nan 8.240 nan 0.000 0.524 145 N N 0.666 119.498 118.700 0.221 0.000 2.909 145 N HA -0.169 4.494 4.740 -0.128 0.000 0.242 145 N C -0.160 175.454 175.510 0.173 0.000 0.975 145 N CA 1.046 54.196 53.050 0.166 0.000 0.921 145 N CB -1.302 37.218 38.487 0.056 0.000 1.112 145 N HN 0.770 nan 8.380 nan 0.000 0.581 146 H N -1.074 118.069 119.070 0.122 0.000 2.475 146 H HA 0.419 4.899 4.556 -0.127 0.000 0.276 146 H C 1.220 176.675 175.328 0.211 0.000 1.126 146 H CA 0.050 56.201 56.048 0.170 0.000 1.023 146 H CB 0.547 30.440 29.762 0.218 0.000 1.669 146 H HN 0.069 nan 8.280 nan 0.000 0.573 147 S N -0.172 115.711 115.700 0.305 0.000 2.369 147 S HA -0.196 4.197 4.470 -0.128 0.000 0.225 147 S C 2.272 177.049 174.600 0.295 0.000 1.043 147 S CA 1.839 60.226 58.200 0.312 0.000 1.074 147 S CB -0.184 63.274 63.200 0.429 0.000 0.962 147 S HN 0.284 nan 8.310 nan 0.000 0.433 148 V N 0.288 120.367 119.914 0.276 0.000 2.261 148 V HA -0.186 3.857 4.120 -0.128 0.000 0.246 148 V C 1.926 178.070 176.094 0.083 0.000 1.047 148 V CA 2.136 64.569 62.300 0.222 0.000 1.015 148 V CB -0.814 31.123 31.823 0.190 0.000 0.642 148 V HN 0.566 nan 8.190 nan 0.000 0.446 149 Y N 0.304 120.602 120.300 -0.002 0.000 2.128 149 Y HA -0.315 4.161 4.550 -0.125 0.000 0.284 149 Y C 2.638 178.548 175.900 0.017 0.000 1.154 149 Y CA 1.934 60.014 58.100 -0.033 0.000 1.149 149 Y CB -0.750 37.715 38.460 0.008 0.000 0.976 149 Y HN 0.239 nan 8.280 nan 0.000 0.505 150 c N -0.449 118.249 118.600 0.162 0.000 2.413 150 c HA -0.208 4.285 4.570 -0.128 0.000 0.276 150 c C 2.944 177.042 174.090 0.014 0.000 1.248 150 c CA 1.718 58.102 56.329 0.091 0.000 1.742 150 c CB -1.383 41.241 42.510 0.191 0.000 2.017 150 c HN 0.655 nan 8.230 nan 0.000 0.481 151 S N 0.577 116.322 115.700 0.074 0.000 2.382 151 S HA -0.179 4.215 4.470 -0.128 0.000 0.228 151 S C 2.011 176.638 174.600 0.045 0.000 1.027 151 S CA 1.991 60.282 58.200 0.153 0.000 0.991 151 S CB -0.659 62.757 63.200 0.360 0.000 0.823 151 S HN 0.912 nan 8.310 nan 0.000 0.469 152 T N 0.748 115.100 114.554 -0.336 0.000 2.777 152 T HA -0.023 4.250 4.350 -0.128 0.000 0.266 152 T C 1.697 176.210 174.700 -0.310 0.000 1.040 152 T CA 0.825 62.543 62.100 -0.637 0.000 1.141 152 T CB -0.200 68.132 68.868 -0.893 0.000 0.868 152 T HN 0.128 nan 8.240 nan 0.000 0.444 153 K N 1.302 121.516 120.400 -0.310 0.000 2.116 153 K HA 0.185 4.428 4.320 -0.128 0.000 0.203 153 K C 2.684 179.245 176.600 -0.065 0.000 1.052 153 K CA 1.233 57.394 56.287 -0.210 0.000 0.952 153 K CB -1.224 31.102 32.500 -0.291 0.000 0.729 153 K HN 0.533 nan 8.250 nan 0.000 0.446 154 G N 1.569 110.354 108.800 -0.026 0.000 2.421 154 G HA2 -0.258 3.625 3.960 -0.128 0.000 0.216 154 G HA3 -0.258 3.625 3.960 -0.128 0.000 0.216 154 G C 1.744 176.668 174.900 0.039 0.000 1.171 154 G CA 1.384 46.496 45.100 0.020 0.000 0.775 154 G HN 0.358 nan 8.290 nan 0.000 0.543 155 A N 0.487 123.349 122.820 0.071 0.000 1.892 155 A HA -0.050 4.193 4.320 -0.128 0.000 0.218 155 A C 2.390 180.009 177.584 0.058 0.000 1.188 155 A CA 1.909 54.008 52.037 0.103 0.000 0.631 155 A CB -0.532 18.609 19.000 0.234 0.000 0.822 155 A HN 0.508 nan 8.150 nan 0.000 0.447 156 L N 0.018 121.249 121.223 0.014 0.000 2.046 156 L HA -0.149 4.114 4.340 -0.128 0.000 0.208 156 L C 1.661 178.545 176.870 0.024 0.000 1.077 156 L CA 2.547 57.391 54.840 0.006 0.000 0.747 156 L CB -0.737 41.301 42.059 -0.036 0.000 0.896 156 L HN 0.340 nan 8.230 nan 0.000 0.432 157 D N -0.708 119.708 120.400 0.028 0.000 2.116 157 D HA -0.229 4.334 4.640 -0.128 0.000 0.193 157 D C 2.180 178.501 176.300 0.036 0.000 0.998 157 D CA 1.483 55.508 54.000 0.041 0.000 0.836 157 D CB -0.174 40.651 40.800 0.042 0.000 0.951 157 D HN 0.255 nan 8.370 nan 0.000 0.449 158 M N -0.054 119.567 119.600 0.034 0.000 2.132 158 M HA -0.039 4.364 4.480 -0.128 0.000 0.263 158 M C 2.132 178.456 176.300 0.039 0.000 1.065 158 M CA 0.566 55.886 55.300 0.034 0.000 1.122 158 M CB -0.869 31.753 32.600 0.036 0.000 1.365 158 M HN 0.073 nan 8.290 nan 0.000 0.411 159 L N 0.309 121.559 121.223 0.045 0.000 2.013 159 L HA -0.210 4.053 4.340 -0.128 0.000 0.212 159 L C 2.147 179.041 176.870 0.041 0.000 1.073 159 L CA 2.057 56.925 54.840 0.047 0.000 0.753 159 L CB -1.196 40.895 42.059 0.053 0.000 0.890 159 L HN 0.289 nan 8.230 nan 0.000 0.432 160 T N -0.454 114.123 114.554 0.038 0.000 2.720 160 T HA -0.225 4.048 4.350 -0.128 0.000 0.268 160 T C 1.878 176.600 174.700 0.036 0.000 1.037 160 T CA 1.883 64.005 62.100 0.037 0.000 1.144 160 T CB -0.176 68.717 68.868 0.041 0.000 0.864 160 T HN 0.391 nan 8.240 nan 0.000 0.444 161 K N 0.419 120.840 120.400 0.035 0.000 2.025 161 K HA -0.028 4.215 4.320 -0.128 0.000 0.207 161 K C 2.360 178.979 176.600 0.031 0.000 1.049 161 K CA 1.031 57.337 56.287 0.031 0.000 0.933 161 K CB -0.386 32.130 32.500 0.028 0.000 0.714 161 K HN 0.163 nan 8.250 nan 0.000 0.438 162 V N 1.590 121.524 119.914 0.033 0.000 2.343 162 V HA -0.253 3.791 4.120 -0.128 0.000 0.247 162 V C 2.264 178.381 176.094 0.038 0.000 1.051 162 V CA 1.668 63.988 62.300 0.034 0.000 1.036 162 V CB -0.439 31.406 31.823 0.036 0.000 0.654 162 V HN 0.327 nan 8.190 nan 0.000 0.451 163 M N 0.020 119.644 119.600 0.039 0.000 2.086 163 M HA -0.140 4.263 4.480 -0.128 0.000 0.261 163 M C 2.441 178.766 176.300 0.041 0.000 1.067 163 M CA 2.121 57.445 55.300 0.040 0.000 1.116 163 M CB -0.599 32.023 32.600 0.036 0.000 1.348 163 M HN 0.395 nan 8.290 nan 0.000 0.407 164 A N 0.433 123.275 122.820 0.036 0.000 1.917 164 A HA -0.207 4.036 4.320 -0.128 0.000 0.219 164 A C 2.092 179.696 177.584 0.033 0.000 1.182 164 A CA 1.733 53.789 52.037 0.032 0.000 0.633 164 A CB -0.931 18.086 19.000 0.029 0.000 0.819 164 A HN 0.468 nan 8.150 nan 0.000 0.448 165 L N -0.047 121.195 121.223 0.032 0.000 1.994 165 L HA -0.140 4.123 4.340 -0.128 0.000 0.208 165 L C 2.102 178.993 176.870 0.036 0.000 1.071 165 L CA 2.585 57.442 54.840 0.028 0.000 0.745 165 L CB -0.714 41.360 42.059 0.026 0.000 0.892 165 L HN 0.522 nan 8.230 nan 0.000 0.431 166 E N -0.873 119.357 120.200 0.050 0.000 2.216 166 E HA -0.060 4.213 4.350 -0.128 0.000 0.192 166 E C 2.100 178.773 176.600 0.123 0.000 0.988 166 E CA 0.868 57.312 56.400 0.073 0.000 0.834 166 E CB -0.001 29.740 29.700 0.069 0.000 0.772 166 E HN 0.517 nan 8.360 nan 0.000 0.479 167 L N -0.254 121.033 121.223 0.107 0.000 2.554 167 L HA 0.163 4.426 4.340 -0.128 0.000 0.225 167 L C 2.340 179.282 176.870 0.120 0.000 1.104 167 L CA 0.179 55.111 54.840 0.153 0.000 0.866 167 L CB -0.127 41.986 42.059 0.089 0.000 1.047 167 L HN 0.153 nan 8.230 nan 0.000 0.468 168 G N 1.969 110.804 108.800 0.058 0.000 2.476 168 G HA2 -0.215 3.668 3.960 -0.128 0.000 0.218 168 G HA3 -0.215 3.668 3.960 -0.128 0.000 0.218 168 G C -0.621 174.270 174.900 -0.014 0.000 1.164 168 G CA 0.764 45.877 45.100 0.022 0.000 0.768 168 G HN 0.313 nan 8.290 nan 0.000 0.560 169 P HA -0.057 nan 4.420 nan 0.000 0.221 169 P C 0.964 178.083 177.300 -0.301 0.000 1.145 169 P CA 0.873 63.860 63.100 -0.188 0.000 0.795 169 P CB -0.015 31.532 31.700 -0.254 0.000 0.775 170 H N -0.673 118.397 119.070 -0.000 0.000 2.519 170 H HA 0.230 4.708 4.556 -0.129 0.000 0.289 170 H C 0.353 175.678 175.328 -0.005 0.000 1.040 170 H CA 0.056 56.103 56.048 -0.002 0.000 1.165 170 H CB -0.127 29.636 29.762 0.000 0.000 1.462 170 H HN 0.143 nan 8.280 nan 0.000 0.555 171 K N 0.708 121.143 120.400 0.057 0.000 3.077 171 K HA -0.165 4.078 4.320 -0.128 0.000 0.264 171 K C -0.486 176.137 176.600 0.039 0.000 1.008 171 K CA 0.444 56.751 56.287 0.032 0.000 0.740 171 K CB -1.585 30.924 32.500 0.016 0.000 1.273 171 K HN 0.347 nan 8.250 nan 0.000 0.477 172 I N 1.381 121.984 120.570 0.055 0.000 2.355 172 I HA 0.220 4.313 4.170 -0.128 0.000 0.288 172 I C 0.483 176.616 176.117 0.026 0.000 0.999 172 I CA -0.664 60.659 61.300 0.039 0.000 1.163 172 I CB 1.304 39.334 38.000 0.049 0.000 1.316 172 I HN 0.055 nan 8.210 nan 0.000 0.454 173 R N 4.678 125.184 120.500 0.009 0.000 2.457 173 R HA 0.720 4.983 4.340 -0.128 0.000 0.284 173 R C -1.079 175.225 176.300 0.007 0.000 1.024 173 R CA -0.680 55.422 56.100 0.004 0.000 1.025 173 R CB 2.006 32.297 30.300 -0.015 0.000 1.063 173 R HN 0.325 nan 8.270 nan 0.000 0.493 174 V N 3.148 123.069 119.914 0.013 0.000 2.524 174 V HA 0.374 4.417 4.120 -0.128 0.000 0.297 174 V C -0.626 175.482 176.094 0.023 0.000 1.035 174 V CA -0.939 61.372 62.300 0.018 0.000 0.867 174 V CB 1.666 33.504 31.823 0.024 0.000 1.004 174 V HN 0.784 nan 8.190 nan 0.000 0.426 175 N N 2.134 120.848 118.700 0.025 0.000 2.284 175 N HA 0.823 5.486 4.740 -0.128 0.000 0.289 175 N C -0.725 174.812 175.510 0.044 0.000 1.179 175 N CA -0.396 52.676 53.050 0.038 0.000 0.774 175 N CB 2.866 41.374 38.487 0.036 0.000 1.548 175 N HN 0.783 nan 8.380 nan 0.000 0.473 176 A N 0.718 123.575 122.820 0.061 0.000 2.340 176 A HA 0.736 4.979 4.320 -0.128 0.000 0.331 176 A C -0.484 177.145 177.584 0.075 0.000 1.140 176 A CA -0.517 51.559 52.037 0.064 0.000 0.801 176 A CB 0.940 19.984 19.000 0.074 0.000 1.234 176 A HN 0.325 nan 8.150 nan 0.000 0.469 177 V N 1.471 121.420 119.914 0.057 0.000 2.581 177 V HA 0.416 4.459 4.120 -0.128 0.000 0.303 177 V C -0.641 175.466 176.094 0.020 0.000 1.041 177 V CA -0.736 61.589 62.300 0.041 0.000 0.907 177 V CB 1.835 33.678 31.823 0.034 0.000 0.994 177 V HN 0.904 nan 8.190 nan 0.000 0.442 178 N N 3.653 122.330 118.700 -0.038 0.000 2.762 178 N HA 0.415 5.078 4.740 -0.128 0.000 0.252 178 N C -3.029 172.348 175.510 -0.222 0.000 1.269 178 N CA -1.033 51.962 53.050 -0.092 0.000 0.799 178 N CB 1.646 40.098 38.487 -0.059 0.000 1.173 178 N HN 0.403 nan 8.380 nan 0.000 0.516 179 P HA 0.132 nan 4.420 nan 0.000 0.277 179 P C 0.541 177.721 177.300 -0.200 0.000 1.240 179 P CA -0.287 62.721 63.100 -0.152 0.000 0.798 179 P CB 0.970 32.626 31.700 -0.073 0.000 0.979 180 T N 0.692 115.103 114.554 -0.237 0.000 2.715 180 T HA 0.112 4.385 4.350 -0.128 0.000 0.320 180 T C 0.125 174.660 174.700 -0.276 0.000 1.046 180 T CA -0.486 61.440 62.100 -0.291 0.000 0.983 180 T CB 0.030 68.764 68.868 -0.224 0.000 1.183 180 T HN 0.102 nan 8.240 nan 0.000 0.522 181 V N 1.981 121.614 119.914 -0.468 0.000 2.681 181 V HA 0.098 4.141 4.120 -0.128 0.000 0.306 181 V C 0.129 176.038 176.094 -0.309 0.000 1.077 181 V CA 0.202 62.136 62.300 -0.611 0.000 1.224 181 V CB 0.116 31.078 31.823 -1.435 0.000 0.879 181 V HN 0.558 nan 8.190 nan 0.000 0.494 182 V N 6.713 126.506 119.914 -0.202 0.000 2.444 182 V HA 0.348 4.391 4.120 -0.128 0.000 0.294 182 V C 0.201 176.247 176.094 -0.080 0.000 1.022 182 V CA -0.863 61.391 62.300 -0.076 0.000 0.850 182 V CB 1.810 33.616 31.823 -0.029 0.000 0.992 182 V HN 0.763 nan 8.190 nan 0.000 0.426 183 M N 5.682 125.259 119.600 -0.038 0.000 2.538 183 M HA 0.249 4.652 4.480 -0.128 0.000 0.327 183 M C 0.450 176.745 176.300 -0.007 0.000 1.545 183 M CA 0.549 55.836 55.300 -0.022 0.000 1.380 183 M CB -0.598 32.015 32.600 0.020 0.000 1.657 183 M HN 0.951 nan 8.290 nan 0.000 0.459 184 T N -1.741 112.804 114.554 -0.015 0.000 2.669 184 T HA 0.469 4.742 4.350 -0.128 0.000 0.283 184 T C 1.178 175.871 174.700 -0.012 0.000 1.019 184 T CA -0.154 61.940 62.100 -0.010 0.000 1.039 184 T CB 0.960 69.821 68.868 -0.010 0.000 1.374 184 T HN 0.464 nan 8.240 nan 0.000 0.523 185 S N 0.439 116.131 115.700 -0.014 0.000 2.374 185 S HA -0.232 4.161 4.470 -0.128 0.000 0.227 185 S C 2.092 176.675 174.600 -0.028 0.000 1.037 185 S CA 1.639 59.828 58.200 -0.019 0.000 1.024 185 S CB -0.963 62.225 63.200 -0.020 0.000 0.861 185 S HN 0.652 nan 8.310 nan 0.000 0.456 186 M N 1.788 121.370 119.600 -0.029 0.000 2.059 186 M HA 0.019 4.422 4.480 -0.128 0.000 0.259 186 M C 2.377 178.669 176.300 -0.013 0.000 1.072 186 M CA 2.030 57.305 55.300 -0.042 0.000 1.117 186 M CB -1.093 31.481 32.600 -0.044 0.000 1.320 186 M HN 0.508 nan 8.290 nan 0.000 0.408 187 G N -0.596 108.208 108.800 0.006 0.000 2.446 187 G HA2 -0.276 3.607 3.960 -0.128 0.000 0.217 187 G HA3 -0.276 3.607 3.960 -0.128 0.000 0.217 187 G C 1.245 176.198 174.900 0.089 0.000 1.168 187 G CA 0.750 45.878 45.100 0.047 0.000 0.771 187 G HN 0.607 nan 8.290 nan 0.000 0.551 188 Q N 0.159 119.971 119.800 0.020 0.000 2.217 188 Q HA 0.552 4.815 4.340 -0.128 0.000 0.226 188 Q C 2.016 178.007 176.000 -0.015 0.000 0.875 188 Q CA 0.106 55.919 55.803 0.017 0.000 0.974 188 Q CB 0.253 28.998 28.738 0.012 0.000 1.079 188 Q HN 0.432 nan 8.270 nan 0.000 0.463 189 A N -0.557 122.239 122.820 -0.040 0.000 1.850 189 A HA -0.081 4.162 4.320 -0.128 0.000 0.212 189 A C 1.977 179.480 177.584 -0.135 0.000 1.208 189 A CA 1.642 53.629 52.037 -0.084 0.000 0.609 189 A CB -0.259 18.679 19.000 -0.103 0.000 0.860 189 A HN 0.481 nan 8.150 nan 0.000 0.448 190 T N -5.837 108.580 114.554 -0.228 0.000 2.990 190 T HA 0.033 4.306 4.350 -0.128 0.000 0.249 190 T C 1.021 175.418 174.700 -0.506 0.000 1.039 190 T CA 0.132 61.988 62.100 -0.406 0.000 1.036 190 T CB -0.375 68.155 68.868 -0.563 0.000 0.994 190 T HN 0.540 nan 8.240 nan 0.000 0.489 191 W N 1.717 122.940 121.300 -0.130 0.000 3.388 191 W HA 0.558 5.141 4.660 -0.129 0.000 0.324 191 W C 2.299 178.751 176.519 -0.111 0.000 1.250 191 W CA -0.595 56.653 57.345 -0.161 0.000 1.809 191 W CB 0.105 29.373 29.460 -0.320 0.000 1.083 191 W HN 0.153 nan 8.180 nan 0.000 0.685 192 S N -0.023 115.704 115.700 0.045 0.000 2.453 192 S HA -0.119 4.274 4.470 -0.128 0.000 0.231 192 S C 0.609 175.235 174.600 0.045 0.000 1.005 192 S CA 0.503 58.728 58.200 0.041 0.000 0.949 192 S CB -0.372 62.831 63.200 0.005 0.000 0.774 192 S HN 0.031 nan 8.310 nan 0.000 0.510 193 D N 1.997 122.402 120.400 0.009 0.000 2.382 193 D HA 0.102 4.665 4.640 -0.128 0.000 0.259 193 D C -1.444 174.892 176.300 0.060 0.000 1.224 193 D CA -1.932 52.074 54.000 0.010 0.000 0.894 193 D CB 1.427 42.175 40.800 -0.086 0.000 1.127 193 D HN 0.166 nan 8.370 nan 0.000 0.487 194 P HA -0.152 nan 4.420 nan 0.000 0.226 194 P C 0.603 178.019 177.300 0.192 0.000 1.146 194 P CA 1.228 64.419 63.100 0.151 0.000 0.773 194 P CB -0.027 31.754 31.700 0.134 0.000 0.772 195 H N -2.360 116.775 119.070 0.109 0.000 2.729 195 H HA 0.315 4.795 4.556 -0.128 0.000 0.263 195 H C 1.759 177.173 175.328 0.143 0.000 0.961 195 H CA 0.200 56.313 56.048 0.109 0.000 1.217 195 H CB -0.239 29.568 29.762 0.075 0.000 1.447 195 H HN -0.223 nan 8.280 nan 0.000 0.496 196 K N 1.378 121.539 120.400 -0.398 0.000 2.057 196 K HA 0.168 4.411 4.320 -0.128 0.000 0.206 196 K C 2.294 179.049 176.600 0.259 0.000 1.050 196 K CA 1.426 57.619 56.287 -0.157 0.000 0.935 196 K CB -0.474 31.885 32.500 -0.235 0.000 0.715 196 K HN 0.447 nan 8.250 nan 0.000 0.439 197 A N 0.403 123.416 122.820 0.322 0.000 2.066 197 A HA -0.116 4.127 4.320 -0.128 0.000 0.218 197 A C 1.987 179.790 177.584 0.365 0.000 1.157 197 A CA 1.493 53.823 52.037 0.489 0.000 0.670 197 A CB -0.290 19.006 19.000 0.493 0.000 0.804 197 A HN 0.180 nan 8.150 nan 0.000 0.453 198 K N -0.273 120.271 120.400 0.240 0.000 2.057 198 K HA -0.075 4.168 4.320 -0.128 0.000 0.206 198 K C 1.910 178.603 176.600 0.155 0.000 1.050 198 K CA 2.171 58.560 56.287 0.169 0.000 0.935 198 K CB -0.614 31.988 32.500 0.170 0.000 0.715 198 K HN 0.349 nan 8.250 nan 0.000 0.439 199 T N 0.772 115.440 114.554 0.189 0.000 2.746 199 T HA -0.125 4.148 4.350 -0.128 0.000 0.267 199 T C 1.709 176.524 174.700 0.191 0.000 1.039 199 T CA 1.530 63.736 62.100 0.176 0.000 1.142 199 T CB -0.168 68.812 68.868 0.186 0.000 0.866 199 T HN 0.254 nan 8.240 nan 0.000 0.444 200 M N 0.340 120.082 119.600 0.236 0.000 2.132 200 M HA -0.050 4.353 4.480 -0.128 0.000 0.263 200 M C 2.012 178.411 176.300 0.166 0.000 1.065 200 M CA 1.303 56.744 55.300 0.235 0.000 1.122 200 M CB -0.208 32.434 32.600 0.070 0.000 1.365 200 M HN 0.150 nan 8.290 nan 0.000 0.411 201 L N 1.249 122.498 121.223 0.042 0.000 2.043 201 L HA -0.253 4.010 4.340 -0.128 0.000 0.212 201 L C 1.841 178.667 176.870 -0.073 0.000 1.075 201 L CA 1.853 56.581 54.840 -0.187 0.000 0.752 201 L CB -1.323 40.580 42.059 -0.260 0.000 0.891 201 L HN 0.344 nan 8.230 nan 0.000 0.432 202 N N -0.746 117.956 118.700 0.002 0.000 2.364 202 N HA -0.111 4.552 4.740 -0.128 0.000 0.183 202 N C 1.622 177.137 175.510 0.008 0.000 1.022 202 N CA 0.721 53.775 53.050 0.006 0.000 0.883 202 N CB -0.170 38.336 38.487 0.031 0.000 0.965 202 N HN 0.283 nan 8.380 nan 0.000 0.438 203 R N 0.046 120.576 120.500 0.051 0.000 2.310 203 R HA 0.230 4.493 4.340 -0.128 0.000 0.202 203 R C -0.173 176.144 176.300 0.028 0.000 0.933 203 R CA 0.075 56.178 56.100 0.006 0.000 1.054 203 R CB 0.257 30.559 30.300 0.003 0.000 0.985 203 R HN 0.201 nan 8.270 nan 0.000 0.489 204 I N 1.733 122.334 120.570 0.052 0.000 2.330 204 I HA 0.184 4.277 4.170 -0.128 0.000 0.286 204 I C -1.668 174.426 176.117 -0.040 0.000 1.025 204 I CA -2.308 59.009 61.300 0.030 0.000 1.197 204 I CB 1.908 39.895 38.000 -0.021 0.000 1.358 204 I HN -0.271 nan 8.210 nan 0.000 0.467 205 P HA -0.181 nan 4.420 nan 0.000 0.217 205 P C 1.490 178.754 177.300 -0.060 0.000 1.151 205 P CA 1.463 64.535 63.100 -0.047 0.000 0.849 205 P CB 0.217 31.894 31.700 -0.039 0.000 0.787 206 L N -2.829 118.349 121.223 -0.075 0.000 2.552 206 L HA 0.158 4.421 4.340 -0.128 0.000 0.227 206 L C 1.480 178.285 176.870 -0.108 0.000 1.146 206 L CA 0.705 55.491 54.840 -0.090 0.000 0.858 206 L CB -1.129 40.864 42.059 -0.109 0.000 0.969 206 L HN 0.142 nan 8.230 nan 0.000 0.451 207 G N 1.650 110.375 108.800 -0.125 0.000 2.160 207 G HA2 -0.299 3.584 3.960 -0.128 0.000 0.251 207 G HA3 -0.299 3.584 3.960 -0.128 0.000 0.251 207 G C 0.129 174.896 174.900 -0.222 0.000 1.008 207 G CA 0.850 45.860 45.100 -0.150 0.000 0.724 207 G HN 0.568 nan 8.290 nan 0.000 0.514 208 K N -1.620 118.612 120.400 -0.281 0.000 2.575 208 K HA 0.736 4.979 4.320 -0.128 0.000 0.279 208 K C -0.670 175.692 176.600 -0.397 0.000 0.969 208 K CA -1.421 54.661 56.287 -0.342 0.000 0.868 208 K CB 1.032 33.437 32.500 -0.159 0.000 1.457 208 K HN -0.041 nan 8.250 nan 0.000 0.426 209 F N 1.160 121.061 119.950 -0.082 0.000 2.378 209 F HA 0.464 4.912 4.527 -0.132 0.000 0.319 209 F C 0.957 176.713 175.800 -0.074 0.000 1.155 209 F CA -0.430 57.502 58.000 -0.114 0.000 1.157 209 F CB 0.767 39.691 39.000 -0.127 0.000 1.252 209 F HN 0.740 nan 8.300 nan 0.000 0.550 210 A N 1.112 124.014 122.820 0.137 0.000 2.388 210 A HA 0.339 4.582 4.320 -0.128 0.000 0.257 210 A C 0.084 177.794 177.584 0.211 0.000 1.095 210 A CA -0.626 51.487 52.037 0.126 0.000 0.791 210 A CB -0.016 19.008 19.000 0.040 0.000 1.029 210 A HN 0.626 nan 8.150 nan 0.000 0.489 211 E N 1.475 121.911 120.200 0.393 0.000 2.319 211 E HA 0.180 4.453 4.350 -0.128 0.000 0.268 211 E C 1.385 178.015 176.600 0.052 0.000 1.050 211 E CA -0.498 55.977 56.400 0.125 0.000 0.878 211 E CB 1.235 30.895 29.700 -0.066 0.000 1.066 211 E HN 0.342 nan 8.360 nan 0.000 0.406 212 V N 1.816 121.730 119.914 -0.000 0.000 2.317 212 V HA -0.310 3.733 4.120 -0.128 0.000 0.251 212 V C 2.321 178.394 176.094 -0.035 0.000 1.065 212 V CA 2.442 64.737 62.300 -0.010 0.000 1.049 212 V CB -0.451 31.364 31.823 -0.014 0.000 0.651 212 V HN 0.753 nan 8.190 nan 0.000 0.450 213 E N -0.934 119.200 120.200 -0.110 0.000 2.110 213 E HA -0.263 4.010 4.350 -0.128 0.000 0.193 213 E C 2.201 178.729 176.600 -0.121 0.000 0.988 213 E CA 1.360 57.674 56.400 -0.142 0.000 0.804 213 E CB -0.107 29.463 29.700 -0.216 0.000 0.745 213 E HN 0.731 nan 8.360 nan 0.000 0.458 214 H N -0.191 118.871 119.070 -0.014 0.000 2.319 214 H HA -0.121 4.359 4.556 -0.127 0.000 0.299 214 H C 2.357 177.674 175.328 -0.018 0.000 1.092 214 H CA 1.711 57.746 56.048 -0.022 0.000 1.302 214 H CB -0.362 29.381 29.762 -0.030 0.000 1.373 214 H HN 0.146 nan 8.280 nan 0.000 0.497 215 V N 0.530 120.509 119.914 0.109 0.000 2.307 215 V HA -0.172 3.871 4.120 -0.128 0.000 0.245 215 V C 2.872 178.993 176.094 0.046 0.000 1.045 215 V CA 1.211 63.545 62.300 0.057 0.000 1.024 215 V CB -0.791 31.053 31.823 0.035 0.000 0.651 215 V HN 0.152 nan 8.190 nan 0.000 0.449 216 V N 0.835 120.768 119.914 0.030 0.000 2.332 216 V HA -0.258 3.785 4.120 -0.128 0.000 0.248 216 V C 2.427 178.546 176.094 0.041 0.000 1.055 216 V CA 2.168 64.484 62.300 0.026 0.000 1.038 216 V CB -0.914 30.913 31.823 0.008 0.000 0.651 216 V HN 0.553 nan 8.190 nan 0.000 0.450 217 N N 0.562 119.285 118.700 0.038 0.000 2.069 217 N HA -0.150 4.513 4.740 -0.128 0.000 0.191 217 N C 1.901 177.467 175.510 0.093 0.000 1.031 217 N CA 1.823 54.904 53.050 0.051 0.000 0.852 217 N CB -0.564 37.943 38.487 0.032 0.000 1.018 217 N HN 0.502 nan 8.380 nan 0.000 0.423 218 A N 1.179 124.052 122.820 0.089 0.000 1.902 218 A HA -0.063 4.180 4.320 -0.128 0.000 0.217 218 A C 2.365 180.042 177.584 0.155 0.000 1.181 218 A CA 0.913 53.027 52.037 0.128 0.000 0.623 218 A CB -0.696 18.353 19.000 0.081 0.000 0.818 218 A HN 0.227 nan 8.150 nan 0.000 0.443 219 I N -0.187 120.441 120.570 0.096 0.000 2.118 219 I HA -0.311 3.782 4.170 -0.128 0.000 0.241 219 I C 2.435 178.598 176.117 0.077 0.000 1.070 219 I CA 1.433 62.777 61.300 0.074 0.000 1.327 219 I CB -0.455 37.574 38.000 0.047 0.000 1.034 219 I HN 0.295 nan 8.210 nan 0.000 0.405 220 L N -0.367 120.907 121.223 0.086 0.000 2.046 220 L HA -0.242 4.021 4.340 -0.128 0.000 0.208 220 L C 2.626 179.564 176.870 0.113 0.000 1.077 220 L CA 1.514 56.402 54.840 0.079 0.000 0.747 220 L CB -0.633 41.468 42.059 0.069 0.000 0.896 220 L HN 0.245 nan 8.230 nan 0.000 0.432 221 F N 0.634 120.592 119.950 0.014 0.000 2.134 221 F HA -0.239 4.208 4.527 -0.133 0.000 0.299 221 F C 2.221 178.037 175.800 0.027 0.000 1.097 221 F CA 1.494 59.506 58.000 0.019 0.000 1.264 221 F CB 0.023 39.034 39.000 0.018 0.000 1.001 221 F HN -0.105 nan 8.300 nan 0.000 0.479 222 L N -0.180 121.012 121.223 -0.052 0.000 2.240 222 L HA -0.145 4.118 4.340 -0.128 0.000 0.211 222 L C 2.210 179.010 176.870 -0.117 0.000 1.106 222 L CA 0.528 55.285 54.840 -0.138 0.000 0.793 222 L CB -0.449 41.619 42.059 0.014 0.000 0.927 222 L HN 0.256 nan 8.230 nan 0.000 0.446 223 L N -0.731 120.457 121.223 -0.058 0.000 2.156 223 L HA -0.058 4.205 4.340 -0.128 0.000 0.208 223 L C 1.657 178.494 176.870 -0.055 0.000 1.095 223 L CA 0.227 55.044 54.840 -0.039 0.000 0.770 223 L CB -0.331 41.725 42.059 -0.004 0.000 0.914 223 L HN 0.309 nan 8.230 nan 0.000 0.439 224 S N -1.194 114.456 115.700 -0.084 0.000 2.614 224 S HA 0.038 4.431 4.470 -0.128 0.000 0.265 224 S C 0.683 175.230 174.600 -0.089 0.000 1.303 224 S CA -0.725 57.447 58.200 -0.047 0.000 1.000 224 S CB 0.980 64.176 63.200 -0.007 0.000 0.935 224 S HN 0.093 nan 8.310 nan 0.000 0.551 225 D N 0.730 121.128 120.400 -0.004 0.000 2.351 225 D HA -0.048 4.515 4.640 -0.128 0.000 0.216 225 D C 1.711 177.991 176.300 -0.033 0.000 0.968 225 D CA 0.481 54.471 54.000 -0.016 0.000 0.899 225 D CB -0.145 40.664 40.800 0.015 0.000 0.907 225 D HN 0.435 nan 8.370 nan 0.000 0.514 226 R N 0.610 121.088 120.500 -0.037 0.000 2.249 226 R HA -0.046 4.217 4.340 -0.128 0.000 0.230 226 R C 1.431 177.592 176.300 -0.232 0.000 1.121 226 R CA 0.582 56.659 56.100 -0.037 0.000 0.997 226 R CB -0.671 29.703 30.300 0.122 0.000 0.867 226 R HN 0.210 nan 8.270 nan 0.000 0.465 227 S N -1.252 114.163 115.700 -0.474 0.000 2.562 227 S HA 0.221 4.614 4.470 -0.128 0.000 0.246 227 S C 1.353 175.832 174.600 -0.201 0.000 1.056 227 S CA -0.158 57.740 58.200 -0.504 0.000 1.042 227 S CB 0.828 63.499 63.200 -0.883 0.000 0.822 227 S HN 0.257 nan 8.310 nan 0.000 0.465 228 G N 1.379 110.110 108.800 -0.115 0.000 2.535 228 G HA2 -0.024 3.859 3.960 -0.128 0.000 0.218 228 G HA3 -0.024 3.859 3.960 -0.128 0.000 0.218 228 G C 0.952 175.832 174.900 -0.033 0.000 1.122 228 G CA 0.436 45.499 45.100 -0.061 0.000 0.769 228 G HN 0.527 nan 8.290 nan 0.000 0.549 229 M N 1.073 120.661 119.600 -0.019 0.000 2.502 229 M HA 0.192 4.595 4.480 -0.128 0.000 0.351 229 M C -0.340 175.965 176.300 0.008 0.000 1.118 229 M CA 0.259 55.559 55.300 -0.000 0.000 0.952 229 M CB 0.544 33.152 32.600 0.013 0.000 1.424 229 M HN -0.144 nan 8.290 nan 0.000 0.529 230 T N 0.659 115.209 114.554 -0.006 0.000 2.756 230 T HA 0.486 4.759 4.350 -0.128 0.000 0.290 230 T C -0.118 174.584 174.700 0.002 0.000 0.985 230 T CA -0.025 62.082 62.100 0.012 0.000 0.955 230 T CB 1.832 70.717 68.868 0.028 0.000 0.930 230 T HN 0.126 nan 8.240 nan 0.000 0.451 231 T N 1.283 115.848 114.554 0.017 0.000 2.932 231 T HA 0.546 4.819 4.350 -0.128 0.000 0.318 231 T C 0.752 175.469 174.700 0.029 0.000 1.265 231 T CA 0.591 62.702 62.100 0.018 0.000 1.036 231 T CB 1.011 69.886 68.868 0.012 0.000 1.209 231 T HN 0.941 nan 8.240 nan 0.000 0.484 232 G N 2.171 110.990 108.800 0.032 0.000 2.148 232 G HA2 -0.229 3.654 3.960 -0.128 0.000 0.254 232 G HA3 -0.229 3.654 3.960 -0.128 0.000 0.254 232 G C 0.269 175.197 174.900 0.047 0.000 0.981 232 G CA 0.798 45.919 45.100 0.036 0.000 0.670 232 G HN 1.549 nan 8.290 nan 0.000 0.528 233 S N -0.699 115.035 115.700 0.057 0.000 2.730 233 S HA 0.807 5.201 4.470 -0.128 0.000 0.284 233 S C 0.107 174.767 174.600 0.101 0.000 1.153 233 S CA 0.524 58.771 58.200 0.078 0.000 0.995 233 S CB 2.047 65.300 63.200 0.087 0.000 1.058 233 S HN 1.514 nan 8.310 nan 0.000 0.552 234 T N -0.241 114.398 114.554 0.141 0.000 3.068 234 T HA 0.404 4.678 4.350 -0.128 0.000 0.364 234 T C -0.541 174.304 174.700 0.242 0.000 1.161 234 T CA -0.564 61.657 62.100 0.202 0.000 1.155 234 T CB 0.024 69.055 68.868 0.271 0.000 1.060 234 T HN 0.691 nan 8.240 nan 0.000 0.513 235 L N 5.519 126.835 121.223 0.156 0.000 2.342 235 L HA 0.393 4.656 4.340 -0.128 0.000 0.285 235 L C -2.185 174.695 176.870 0.016 0.000 1.095 235 L CA -2.287 52.620 54.840 0.112 0.000 0.843 235 L CB 0.984 43.106 42.059 0.106 0.000 1.201 235 L HN 0.363 nan 8.230 nan 0.000 0.445 236 P HA 0.041 nan 4.420 nan 0.000 0.276 236 P C -0.600 176.556 177.300 -0.240 0.000 1.235 236 P CA -0.110 62.776 63.100 -0.357 0.000 0.772 236 P CB 1.446 32.870 31.700 -0.461 0.000 0.871 237 V N 3.359 123.111 119.914 -0.270 0.000 2.572 237 V HA 0.128 4.171 4.120 -0.128 0.000 0.274 237 V C 0.472 176.425 176.094 -0.234 0.000 1.075 237 V CA -0.136 62.050 62.300 -0.191 0.000 1.237 237 V CB -0.156 31.608 31.823 -0.099 0.000 1.517 237 V HN 0.561 nan 8.190 nan 0.000 0.616 238 E N 0.125 120.155 120.200 -0.283 0.000 2.812 238 E HA 0.362 4.635 4.350 -0.128 0.000 0.211 238 E C 1.291 177.802 176.600 -0.149 0.000 0.986 238 E CA 0.059 56.299 56.400 -0.266 0.000 1.119 238 E CB 0.417 29.857 29.700 -0.434 0.000 1.046 238 E HN 0.439 nan 8.360 nan 0.000 0.474 239 G N 0.539 109.246 108.800 -0.155 0.000 2.233 239 G HA2 -0.156 3.727 3.960 -0.128 0.000 0.270 239 G HA3 -0.156 3.727 3.960 -0.128 0.000 0.270 239 G C 1.102 175.964 174.900 -0.064 0.000 1.011 239 G CA 0.700 45.727 45.100 -0.120 0.000 0.762 239 G HN 1.463 nan 8.290 nan 0.000 0.511 240 G N -1.992 106.781 108.800 -0.046 0.000 2.159 240 G HA2 -0.166 3.717 3.960 -0.128 0.000 0.227 240 G HA3 -0.166 3.717 3.960 -0.128 0.000 0.227 240 G C 0.916 175.851 174.900 0.058 0.000 0.986 240 G CA 0.853 45.954 45.100 0.001 0.000 0.651 240 G HN 1.382 nan 8.290 nan 0.000 0.523 241 F N 0.472 120.372 119.950 -0.083 0.000 2.120 241 F HA 0.010 4.454 4.527 -0.139 0.000 0.300 241 F C 2.221 178.104 175.800 0.138 0.000 1.095 241 F CA 2.530 60.518 58.000 -0.019 0.000 1.249 241 F CB -0.061 38.891 39.000 -0.080 0.000 0.995 241 F HN 0.272 nan 8.300 nan 0.000 0.480 242 W N 0.300 121.687 121.300 0.145 0.000 2.465 242 W HA 0.045 4.717 4.660 0.020 0.000 0.268 242 W C 2.477 178.969 176.519 -0.045 0.000 1.242 242 W CA 1.063 58.442 57.345 0.058 0.000 1.248 242 W CB -1.553 27.961 29.460 0.091 0.000 1.118 242 W HN 0.145 nan 8.180 nan 0.000 0.587 243 A N -0.561 122.364 122.820 0.175 0.000 2.067 243 A HA 0.010 4.253 4.320 -0.128 0.000 0.217 243 A C 1.180 178.764 177.584 -0.001 0.000 1.156 243 A CA 1.326 53.410 52.037 0.079 0.000 0.683 243 A CB -0.789 18.245 19.000 0.056 0.000 0.808 243 A HN 0.185 nan 8.150 nan 0.000 0.455 244 C N 0.000 119.260 119.300 -0.067 0.000 2.653 244 C HA 0.000 4.383 4.460 -0.128 0.000 0.325 244 C CA 0.000 58.958 59.018 -0.099 0.000 1.963 244 C CB 0.000 27.684 27.740 -0.093 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568