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 2w8w_1_A DATA FIRST_RESID 23 DATA SEQUENCE DLLSKFDGLI AERQKLLDSG VTDPFAIVME QVKSPTEAVI RGKDTILLGT DATA SEQUENCE YNYMGMTFDP DVIAAGKEAL EKFGSGTYGS RMLNGTFHDH MEVEQALRDF DATA SEQUENCE YGTTGAIVFS TGYMANLGII STLAGKGEYV ILDADSHASI YDGCQQGNAE DATA SEQUENCE IVRFRHNSVE DLDKRLGRLP KEPAKLVVLE GVYSMLGDIA PLKEMVAVAK DATA SEQUENCE KHGAMVLVDE AHSMGFFGPN GRGVYEAQGL EGQIDFVVGT FSKSVGTVGG DATA SEQUENCE FVVSNHPKFE AVRLACRPYI FTASLPPSVV ATATTSIRKL MTAHEKRERL DATA SEQUENCE WSNARALHGG LKAMGFRLGT ETCDSAIVAV MLEDQEQAAM MWQALLDGGL DATA SEQUENCE YVNMARPPAT PAGTFLLRCS ICAEHTPAQI QTVLGMFQAA GRAVGVIG 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.268 176.300 -0.054 0.000 2.045 23 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 23 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 24 L N -0.676 120.522 121.223 -0.043 0.000 2.187 24 L HA -0.050 4.292 4.340 0.003 0.000 0.213 24 L C 1.831 178.623 176.870 -0.131 0.000 1.100 24 L CA 0.980 55.777 54.840 -0.071 0.000 0.765 24 L CB -0.473 41.575 42.059 -0.019 0.000 0.904 24 L HN 0.282 nan 8.230 nan 0.000 0.437 25 L N -1.577 119.622 121.223 -0.040 0.000 2.558 25 L HA 0.022 4.363 4.340 0.003 0.000 0.225 25 L C 2.405 179.226 176.870 -0.081 0.000 1.128 25 L CA 0.589 55.449 54.840 0.034 0.000 0.868 25 L CB -0.253 41.938 42.059 0.220 0.000 1.006 25 L HN 0.029 nan 8.230 nan 0.000 0.454 26 S N 0.568 116.199 115.700 -0.114 0.000 2.400 26 S HA -0.239 4.232 4.470 0.003 0.000 0.232 26 S C 1.864 176.364 174.600 -0.165 0.000 1.025 26 S CA 1.572 59.716 58.200 -0.094 0.000 0.993 26 S CB -0.297 62.857 63.200 -0.077 0.000 0.808 26 S HN 0.601 nan 8.310 nan 0.000 0.478 27 K N 0.547 120.737 120.400 -0.351 0.000 2.442 27 K HA -0.041 4.280 4.320 0.003 0.000 0.198 27 K C 0.681 177.068 176.600 -0.355 0.000 1.044 27 K CA 1.118 57.170 56.287 -0.391 0.000 0.948 27 K CB -0.430 31.768 32.500 -0.504 0.000 0.762 27 K HN 0.312 nan 8.250 nan 0.000 0.472 28 F N 1.950 121.896 119.950 -0.007 0.000 2.765 28 F HA 0.130 4.658 4.527 0.002 0.000 0.302 28 F C 1.195 176.995 175.800 -0.000 0.000 1.111 28 F CA -0.444 57.553 58.000 -0.005 0.000 1.359 28 F CB -0.128 38.869 39.000 -0.005 0.000 1.097 28 F HN -0.034 nan 8.300 nan 0.000 0.577 29 D N 0.618 121.086 120.400 0.113 0.000 2.133 29 D HA -0.180 4.462 4.640 0.003 0.000 0.195 29 D C 2.541 178.882 176.300 0.069 0.000 0.997 29 D CA 1.644 55.690 54.000 0.076 0.000 0.840 29 D CB -0.712 40.107 40.800 0.032 0.000 0.947 29 D HN 0.355 nan 8.370 nan 0.000 0.452 30 G N 0.598 109.434 108.800 0.060 0.000 2.418 30 G HA2 -0.196 3.766 3.960 0.003 0.000 0.217 30 G HA3 -0.196 3.766 3.960 0.003 0.000 0.217 30 G C 1.821 176.762 174.900 0.067 0.000 1.158 30 G CA 0.345 45.476 45.100 0.052 0.000 0.771 30 G HN 0.263 nan 8.290 nan 0.000 0.545 31 L N 0.054 121.336 121.223 0.098 0.000 2.093 31 L HA 0.034 4.376 4.340 0.003 0.000 0.208 31 L C 2.811 179.727 176.870 0.077 0.000 1.085 31 L CA 0.553 55.447 54.840 0.091 0.000 0.755 31 L CB -0.301 41.823 42.059 0.108 0.000 0.904 31 L HN 0.187 nan 8.230 nan 0.000 0.435 32 I N -0.205 120.416 120.570 0.084 0.000 2.286 32 I HA -0.277 3.895 4.170 0.003 0.000 0.248 32 I C 2.754 178.900 176.117 0.048 0.000 1.115 32 I CA 1.141 62.479 61.300 0.063 0.000 1.392 32 I CB -0.424 37.618 38.000 0.069 0.000 1.065 32 I HN 0.205 nan 8.210 nan 0.000 0.418 33 A N 0.399 123.247 122.820 0.047 0.000 1.872 33 A HA -0.190 4.132 4.320 0.003 0.000 0.214 33 A C 2.224 179.826 177.584 0.031 0.000 1.187 33 A CA 1.440 53.498 52.037 0.034 0.000 0.614 33 A CB -0.526 18.492 19.000 0.030 0.000 0.826 33 A HN 0.387 nan 8.150 nan 0.000 0.442 34 E N -0.740 119.483 120.200 0.038 0.000 2.077 34 E HA -0.217 4.135 4.350 0.003 0.000 0.193 34 E C 2.320 178.939 176.600 0.031 0.000 0.989 34 E CA 1.184 57.606 56.400 0.036 0.000 0.800 34 E CB -0.175 29.554 29.700 0.047 0.000 0.746 34 E HN 0.568 nan 8.360 nan 0.000 0.452 35 R N 0.829 121.355 120.500 0.042 0.000 2.073 35 R HA -0.227 4.114 4.340 0.003 0.000 0.234 35 R C 2.376 178.680 176.300 0.007 0.000 1.134 35 R CA 1.764 57.883 56.100 0.032 0.000 0.952 35 R CB -0.058 30.276 30.300 0.058 0.000 0.850 35 R HN 0.018 nan 8.270 nan 0.000 0.433 36 Q N 0.974 120.783 119.800 0.015 0.000 2.167 36 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 36 Q C 1.727 177.729 176.000 0.003 0.000 0.970 36 Q CA 1.750 57.558 55.803 0.009 0.000 0.855 36 Q CB -0.039 28.707 28.738 0.015 0.000 0.911 36 Q HN 0.236 nan 8.270 nan 0.000 0.438 37 K N -0.695 119.708 120.400 0.005 0.000 2.097 37 K HA -0.112 4.210 4.320 0.003 0.000 0.205 37 K C 1.860 178.454 176.600 -0.009 0.000 1.050 37 K CA 1.011 57.298 56.287 0.001 0.000 0.938 37 K CB -0.159 32.344 32.500 0.007 0.000 0.718 37 K HN 0.286 nan 8.250 nan 0.000 0.442 38 L N 1.394 122.606 121.223 -0.019 0.000 2.056 38 L HA -0.127 4.215 4.340 0.003 0.000 0.207 38 L C 1.784 178.631 176.870 -0.038 0.000 1.078 38 L CA 1.536 56.350 54.840 -0.043 0.000 0.749 38 L CB -0.356 41.653 42.059 -0.084 0.000 0.901 38 L HN 0.153 nan 8.230 nan 0.000 0.433 39 L N -0.530 120.674 121.223 -0.031 0.000 2.083 39 L HA -0.196 4.146 4.340 0.003 0.000 0.209 39 L C 2.145 179.012 176.870 -0.005 0.000 1.083 39 L CA 1.111 55.942 54.840 -0.016 0.000 0.752 39 L CB -0.854 41.199 42.059 -0.010 0.000 0.899 39 L HN 0.266 nan 8.230 nan 0.000 0.433 40 D N -0.335 120.062 120.400 -0.004 0.000 2.221 40 D HA -0.173 4.469 4.640 0.003 0.000 0.204 40 D C 2.379 178.678 176.300 -0.002 0.000 0.982 40 D CA 1.586 55.585 54.000 -0.001 0.000 0.857 40 D CB -0.112 40.688 40.800 -0.001 0.000 0.934 40 D HN 0.374 nan 8.370 nan 0.000 0.475 41 S N -0.813 114.884 115.700 -0.004 0.000 2.419 41 S HA -0.007 4.464 4.470 0.003 0.000 0.233 41 S C 1.866 176.469 174.600 0.006 0.000 1.016 41 S CA 1.443 59.642 58.200 -0.002 0.000 0.974 41 S CB -0.064 63.132 63.200 -0.006 0.000 0.786 41 S HN 0.366 nan 8.310 nan 0.000 0.492 42 G N 0.189 108.995 108.800 0.010 0.000 2.184 42 G HA2 -0.182 3.779 3.960 0.003 0.000 0.206 42 G HA3 -0.182 3.779 3.960 0.003 0.000 0.206 42 G C 0.141 175.061 174.900 0.034 0.000 0.995 42 G CA 0.003 45.113 45.100 0.016 0.000 0.651 42 G HN 1.568 nan 8.290 nan 0.000 0.511 43 V N -0.487 119.458 119.914 0.052 0.000 3.003 43 V HA 0.770 4.892 4.120 0.003 0.000 0.305 43 V C 0.867 177.041 176.094 0.132 0.000 1.078 43 V CA 0.230 62.601 62.300 0.119 0.000 1.083 43 V CB 0.909 32.827 31.823 0.158 0.000 1.039 43 V HN 0.419 nan 8.190 nan 0.000 0.481 44 T N 2.769 117.460 114.554 0.228 0.000 2.940 44 T HA 0.039 4.390 4.350 0.003 0.000 0.309 44 T C 0.105 174.928 174.700 0.205 0.000 1.056 44 T CA 0.345 62.576 62.100 0.218 0.000 1.137 44 T CB 0.081 69.086 68.868 0.229 0.000 0.976 44 T HN 1.045 nan 8.240 nan 0.000 0.547 45 D N 4.056 124.509 120.400 0.088 0.000 2.402 45 D HA 0.026 4.667 4.640 0.003 0.000 0.268 45 D C -0.962 175.321 176.300 -0.030 0.000 1.294 45 D CA -1.971 52.016 54.000 -0.022 0.000 0.945 45 D CB 0.861 41.666 40.800 0.007 0.000 1.112 45 D HN 0.178 nan 8.370 nan 0.000 0.517 46 P HA -0.081 nan 4.420 nan 0.000 0.223 46 P C 0.489 177.723 177.300 -0.111 0.000 1.151 46 P CA 0.556 63.407 63.100 -0.416 0.000 0.787 46 P CB 0.014 31.020 31.700 -1.156 0.000 0.788 47 F N -0.229 119.723 119.950 0.004 0.000 2.660 47 F HA 0.496 5.025 4.527 0.002 0.000 0.297 47 F C 1.525 177.345 175.800 0.032 0.000 1.132 47 F CA -0.898 57.112 58.000 0.016 0.000 1.372 47 F CB -0.715 38.274 39.000 -0.019 0.000 1.003 47 F HN -0.042 nan 8.300 nan 0.000 0.524 48 A N -0.311 122.617 122.820 0.180 0.000 2.592 48 A HA 0.354 4.676 4.320 0.003 0.000 0.290 48 A C 0.294 177.944 177.584 0.109 0.000 0.998 48 A CA -0.168 51.943 52.037 0.123 0.000 0.983 48 A CB -0.076 18.977 19.000 0.089 0.000 1.240 48 A HN 0.012 nan 8.150 nan 0.000 0.535 49 I N 1.612 122.269 120.570 0.145 0.000 2.618 49 I HA 0.134 4.306 4.170 0.003 0.000 0.284 49 I C -0.272 175.862 176.117 0.028 0.000 1.146 49 I CA 0.498 61.864 61.300 0.111 0.000 1.425 49 I CB 1.006 39.103 38.000 0.161 0.000 1.383 49 I HN -0.013 nan 8.210 nan 0.000 0.562 50 V N 7.271 127.189 119.914 0.007 0.000 2.444 50 V HA 0.293 4.415 4.120 0.003 0.000 0.294 50 V C 0.348 176.422 176.094 -0.033 0.000 1.022 50 V CA -0.865 61.428 62.300 -0.012 0.000 0.850 50 V CB 1.792 33.617 31.823 0.003 0.000 0.992 50 V HN 0.517 nan 8.190 nan 0.000 0.426 51 M N 3.318 122.889 119.600 -0.049 0.000 2.685 51 M HA 0.168 4.650 4.480 0.003 0.000 0.316 51 M C 1.172 177.462 176.300 -0.017 0.000 1.523 51 M CA 0.032 55.306 55.300 -0.043 0.000 1.472 51 M CB -0.419 32.155 32.600 -0.044 0.000 1.525 51 M HN 0.791 nan 8.290 nan 0.000 0.471 52 E N 3.077 123.269 120.200 -0.013 0.000 2.072 52 E HA -0.093 4.258 4.350 0.003 0.000 0.191 52 E C -0.177 176.424 176.600 0.001 0.000 0.985 52 E CA 1.606 58.004 56.400 -0.004 0.000 0.801 52 E CB 0.480 30.177 29.700 -0.005 0.000 0.750 52 E HN 0.702 nan 8.360 nan 0.000 0.452 53 Q N -1.117 118.683 119.800 -0.000 0.000 2.423 53 Q HA 0.598 4.939 4.340 0.003 0.000 0.278 53 Q C -1.606 174.400 176.000 0.010 0.000 1.097 53 Q CA -0.881 54.927 55.803 0.008 0.000 0.809 53 Q CB 3.145 31.882 28.738 -0.002 0.000 1.391 53 Q HN -0.126 nan 8.270 nan 0.000 0.428 54 V N 2.286 122.222 119.914 0.036 0.000 2.380 54 V HA 0.174 4.295 4.120 0.003 0.000 0.286 54 V C 0.594 176.667 176.094 -0.035 0.000 1.015 54 V CA -0.455 61.872 62.300 0.045 0.000 0.834 54 V CB 1.308 33.231 31.823 0.167 0.000 1.009 54 V HN 0.767 nan 8.190 nan 0.000 0.428 55 K N 3.142 123.473 120.400 -0.114 0.000 2.155 55 K HA 0.017 4.339 4.320 0.003 0.000 0.203 55 K C 0.778 177.111 176.600 -0.445 0.000 1.052 55 K CA 1.385 57.548 56.287 -0.206 0.000 0.948 55 K CB 0.317 32.734 32.500 -0.137 0.000 0.728 55 K HN 0.834 nan 8.250 nan 0.000 0.448 56 S N -2.461 112.966 115.700 -0.454 0.000 2.655 56 S HA 0.262 4.734 4.470 0.003 0.000 0.266 56 S C -2.668 171.790 174.600 -0.236 0.000 1.149 56 S CA -1.135 56.703 58.200 -0.605 0.000 0.818 56 S CB 1.376 64.371 63.200 -0.343 0.000 1.130 56 S HN -0.191 nan 8.310 nan 0.000 0.476 57 P HA 0.012 nan 4.420 nan 0.000 0.223 57 P C 1.172 178.421 177.300 -0.086 0.000 1.144 57 P CA 1.929 65.062 63.100 0.054 0.000 0.783 57 P CB -0.174 31.549 31.700 0.039 0.000 0.771 58 T N -5.984 108.475 114.554 -0.158 0.000 3.040 58 T HA 0.216 4.568 4.350 0.003 0.000 0.266 58 T C 0.272 174.935 174.700 -0.062 0.000 1.005 58 T CA -0.252 61.729 62.100 -0.199 0.000 0.906 58 T CB 0.200 68.846 68.868 -0.371 0.000 1.082 58 T HN -0.029 nan 8.240 nan 0.000 0.531 59 E N 0.163 120.322 120.200 -0.070 0.000 2.290 59 E HA 0.664 5.016 4.350 0.003 0.000 0.274 59 E C -1.647 174.922 176.600 -0.051 0.000 0.889 59 E CA -0.810 55.562 56.400 -0.046 0.000 0.760 59 E CB 2.102 31.768 29.700 -0.055 0.000 1.206 59 E HN 0.434 nan 8.360 nan 0.000 0.419 60 A N 2.603 125.404 122.820 -0.031 0.000 2.594 60 A HA 0.588 4.909 4.320 0.003 0.000 0.291 60 A C -1.335 176.233 177.584 -0.026 0.000 1.105 60 A CA -0.620 51.400 52.037 -0.029 0.000 0.694 60 A CB 1.676 20.660 19.000 -0.028 0.000 1.291 60 A HN 0.320 nan 8.150 nan 0.000 0.410 61 V N 1.868 121.768 119.914 -0.024 0.000 2.368 61 V HA 0.371 4.492 4.120 0.003 0.000 0.266 61 V C -0.374 175.706 176.094 -0.023 0.000 1.045 61 V CA 0.245 62.532 62.300 -0.022 0.000 0.899 61 V CB 0.099 31.911 31.823 -0.018 0.000 1.006 61 V HN 0.566 nan 8.190 nan 0.000 0.470 62 I N 5.231 125.786 120.570 -0.024 0.000 2.436 62 I HA 0.503 4.675 4.170 0.003 0.000 0.289 62 I C 0.649 176.753 176.117 -0.021 0.000 1.010 62 I CA -0.892 60.394 61.300 -0.024 0.000 1.098 62 I CB 1.629 39.612 38.000 -0.027 0.000 1.266 62 I HN 0.580 nan 8.210 nan 0.000 0.434 63 R N 3.943 124.434 120.500 -0.014 0.000 3.516 63 R HA -0.214 4.128 4.340 0.003 0.000 0.271 63 R C 0.962 177.251 176.300 -0.018 0.000 1.098 63 R CA 0.645 56.736 56.100 -0.014 0.000 0.732 63 R CB -1.814 28.474 30.300 -0.019 0.000 1.152 63 R HN 1.191 nan 8.270 nan 0.000 0.455 64 G N -0.273 108.518 108.800 -0.016 0.000 2.155 64 G HA2 -0.397 3.565 3.960 0.003 0.000 0.257 64 G HA3 -0.397 3.565 3.960 0.003 0.000 0.257 64 G C 0.012 174.900 174.900 -0.020 0.000 0.983 64 G CA 0.798 45.888 45.100 -0.016 0.000 0.676 64 G HN 0.423 nan 8.290 nan 0.000 0.528 65 K N 0.588 120.974 120.400 -0.024 0.000 2.324 65 K HA 0.393 4.715 4.320 0.003 0.000 0.253 65 K C -0.932 175.653 176.600 -0.026 0.000 0.932 65 K CA -0.938 55.333 56.287 -0.027 0.000 0.799 65 K CB 0.903 33.382 32.500 -0.036 0.000 1.154 65 K HN -0.004 nan 8.250 nan 0.000 0.425 66 D N 2.781 123.167 120.400 -0.024 0.000 2.412 66 D HA 0.045 4.687 4.640 0.003 0.000 0.257 66 D C -0.690 175.599 176.300 -0.019 0.000 1.217 66 D CA 0.759 54.746 54.000 -0.022 0.000 0.897 66 D CB 1.025 41.812 40.800 -0.021 0.000 1.132 66 D HN 0.359 nan 8.370 nan 0.000 0.493 67 T N 2.980 117.526 114.554 -0.013 0.000 2.848 67 T HA 0.393 4.745 4.350 0.003 0.000 0.285 67 T C 0.759 175.471 174.700 0.020 0.000 0.995 67 T CA -0.626 61.473 62.100 -0.001 0.000 0.970 67 T CB 1.214 70.082 68.868 0.000 0.000 0.976 67 T HN 0.149 nan 8.240 nan 0.000 0.441 68 I N 3.494 124.088 120.570 0.041 0.000 2.556 68 I HA 0.177 4.348 4.170 0.003 0.000 0.284 68 I C -0.031 176.164 176.117 0.129 0.000 1.114 68 I CA -0.321 61.031 61.300 0.086 0.000 1.418 68 I CB 0.485 38.546 38.000 0.101 0.000 1.394 68 I HN 0.353 nan 8.210 nan 0.000 0.552 69 L N 7.480 128.793 121.223 0.149 0.000 2.264 69 L HA 0.262 4.603 4.340 0.003 0.000 0.289 69 L C 0.101 177.133 176.870 0.270 0.000 1.044 69 L CA -0.226 54.717 54.840 0.172 0.000 0.807 69 L CB 1.156 43.253 42.059 0.064 0.000 1.192 69 L HN 0.545 nan 8.230 nan 0.000 0.425 70 L N 2.871 124.252 121.223 0.264 0.000 3.439 70 L HA 0.420 4.762 4.340 0.003 0.000 0.313 70 L C 0.775 177.737 176.870 0.153 0.000 1.292 70 L CA 0.393 55.357 54.840 0.206 0.000 1.020 70 L CB 0.848 42.984 42.059 0.128 0.000 1.424 70 L HN 0.598 nan 8.230 nan 0.000 0.612 71 G N -1.106 107.814 108.800 0.201 0.000 3.839 71 G HA2 0.213 4.175 3.960 0.003 0.000 0.286 71 G HA3 0.213 4.175 3.960 0.003 0.000 0.286 71 G C 0.392 175.200 174.900 -0.152 0.000 1.005 71 G CA 0.601 45.774 45.100 0.122 0.000 0.824 71 G HN 0.336 nan 8.290 nan 0.000 0.489 72 T N -2.857 111.578 114.554 -0.197 0.000 2.881 72 T HA 0.474 4.825 4.350 0.003 0.000 0.278 72 T C 0.160 174.517 174.700 -0.572 0.000 0.982 72 T CA -0.512 61.417 62.100 -0.284 0.000 0.989 72 T CB 1.561 70.355 68.868 -0.123 0.000 1.058 72 T HN 0.012 nan 8.240 nan 0.000 0.529 73 Y N 0.114 120.307 120.300 -0.178 0.000 2.720 73 Y HA 0.382 4.933 4.550 0.003 0.000 0.268 73 Y C 1.078 176.628 175.900 -0.583 0.000 1.142 73 Y CA -1.153 56.629 58.100 -0.530 0.000 1.193 73 Y CB -0.347 37.916 38.460 -0.328 0.000 1.176 73 Y HN 0.631 nan 8.280 nan 0.000 0.542 74 N N 0.244 118.818 118.700 -0.210 0.000 3.193 74 N HA -0.054 4.688 4.740 0.003 0.000 0.312 74 N C 0.637 176.121 175.510 -0.043 0.000 1.261 74 N CA 0.248 53.249 53.050 -0.082 0.000 1.208 74 N CB -0.418 38.045 38.487 -0.041 0.000 1.471 74 N HN 0.190 nan 8.380 nan 0.000 0.548 75 Y N 0.203 120.544 120.300 0.068 0.000 2.241 75 Y HA -0.131 4.421 4.550 0.004 0.000 0.286 75 Y C 1.701 177.522 175.900 -0.132 0.000 1.166 75 Y CA 1.148 59.205 58.100 -0.073 0.000 1.203 75 Y CB 0.072 38.456 38.460 -0.127 0.000 0.977 75 Y HN 0.430 nan 8.280 nan 0.000 0.529 76 M N -1.287 118.382 119.600 0.117 0.000 2.346 76 M HA 0.338 4.819 4.480 0.003 0.000 0.280 76 M C 1.240 177.569 176.300 0.048 0.000 1.075 76 M CA 0.612 55.953 55.300 0.068 0.000 0.989 76 M CB -0.370 32.306 32.600 0.125 0.000 1.447 76 M HN 0.324 nan 8.290 nan 0.000 0.511 77 G N 1.758 110.580 108.800 0.037 0.000 2.305 77 G HA2 -0.253 3.708 3.960 0.003 0.000 0.287 77 G HA3 -0.253 3.708 3.960 0.003 0.000 0.287 77 G C 0.696 175.631 174.900 0.058 0.000 1.036 77 G CA 0.271 45.394 45.100 0.038 0.000 0.887 77 G HN 0.346 nan 8.290 nan 0.000 0.505 78 M N 0.392 120.017 119.600 0.042 0.000 2.541 78 M HA 0.015 4.497 4.480 0.003 0.000 0.252 78 M C 2.653 178.943 176.300 -0.018 0.000 1.125 78 M CA 1.748 57.060 55.300 0.021 0.000 1.091 78 M CB -1.273 31.334 32.600 0.013 0.000 1.420 78 M HN 0.564 nan 8.290 nan 0.000 0.486 79 T N -2.049 112.479 114.554 -0.043 0.000 2.881 79 T HA -0.098 4.253 4.350 0.003 0.000 0.270 79 T C 1.167 175.622 174.700 -0.407 0.000 1.068 79 T CA 1.036 63.009 62.100 -0.212 0.000 1.131 79 T CB -0.443 68.271 68.868 -0.257 0.000 0.871 79 T HN 0.254 nan 8.240 nan 0.000 0.479 80 F N 1.381 121.318 119.950 -0.023 0.000 2.668 80 F HA 0.373 4.901 4.527 0.002 0.000 0.301 80 F C 0.770 176.559 175.800 -0.017 0.000 1.106 80 F CA -1.575 56.413 58.000 -0.021 0.000 1.289 80 F CB 0.246 39.231 39.000 -0.025 0.000 1.006 80 F HN 0.163 nan 8.300 nan 0.000 0.535 81 D N 3.420 123.876 120.400 0.094 0.000 2.450 81 D HA -0.016 4.626 4.640 0.003 0.000 0.247 81 D C -1.541 174.785 176.300 0.044 0.000 1.162 81 D CA -1.137 52.898 54.000 0.059 0.000 0.879 81 D CB 1.669 42.484 40.800 0.025 0.000 1.163 81 D HN 0.045 nan 8.370 nan 0.000 0.472 82 P HA -0.126 nan 4.420 nan 0.000 0.218 82 P C 0.698 178.009 177.300 0.019 0.000 1.149 82 P CA 0.808 63.930 63.100 0.038 0.000 0.817 82 P CB 0.434 32.155 31.700 0.035 0.000 0.785 83 D N -0.317 120.090 120.400 0.011 0.000 2.144 83 D HA -0.077 4.564 4.640 0.003 0.000 0.200 83 D C 2.135 178.429 176.300 -0.010 0.000 0.978 83 D CA 0.873 54.874 54.000 0.002 0.000 0.833 83 D CB -0.482 40.318 40.800 -0.000 0.000 0.961 83 D HN 0.015 nan 8.370 nan 0.000 0.470 84 V N 1.497 121.399 119.914 -0.019 0.000 2.295 84 V HA -0.205 3.916 4.120 0.003 0.000 0.246 84 V C 2.574 178.641 176.094 -0.046 0.000 1.049 84 V CA 1.100 63.373 62.300 -0.043 0.000 1.024 84 V CB -0.295 31.494 31.823 -0.056 0.000 0.648 84 V HN 0.156 nan 8.190 nan 0.000 0.447 85 I N 0.292 120.841 120.570 -0.036 0.000 2.179 85 I HA -0.235 3.937 4.170 0.003 0.000 0.242 85 I C 2.663 178.773 176.117 -0.013 0.000 1.088 85 I CA 1.483 62.762 61.300 -0.034 0.000 1.357 85 I CB -0.566 37.425 38.000 -0.014 0.000 1.051 85 I HN 0.295 nan 8.210 nan 0.000 0.409 86 A N 0.750 123.570 122.820 0.000 0.000 1.902 86 A HA -0.186 4.136 4.320 0.003 0.000 0.217 86 A C 2.550 180.141 177.584 0.010 0.000 1.181 86 A CA 1.869 53.912 52.037 0.009 0.000 0.623 86 A CB -0.857 18.151 19.000 0.014 0.000 0.818 86 A HN 0.437 nan 8.150 nan 0.000 0.443 87 A N -0.457 122.363 122.820 0.001 0.000 1.908 87 A HA 0.066 4.388 4.320 0.003 0.000 0.218 87 A C 2.424 180.011 177.584 0.003 0.000 1.181 87 A CA 2.088 54.127 52.037 0.002 0.000 0.627 87 A CB -1.425 17.562 19.000 -0.021 0.000 0.818 87 A HN 0.746 nan 8.150 nan 0.000 0.445 88 G N -0.523 108.267 108.800 -0.016 0.000 2.421 88 G HA2 -0.220 3.742 3.960 0.003 0.000 0.216 88 G HA3 -0.220 3.742 3.960 0.003 0.000 0.216 88 G C 1.688 176.594 174.900 0.011 0.000 1.171 88 G CA 1.058 46.148 45.100 -0.017 0.000 0.775 88 G HN 0.563 nan 8.290 nan 0.000 0.543 89 K N 0.146 120.553 120.400 0.012 0.000 2.057 89 K HA -0.085 4.237 4.320 0.003 0.000 0.207 89 K C 2.364 178.990 176.600 0.043 0.000 1.049 89 K CA 1.241 57.542 56.287 0.024 0.000 0.931 89 K CB -0.151 32.360 32.500 0.019 0.000 0.714 89 K HN 0.457 nan 8.250 nan 0.000 0.440 90 E N 0.709 120.939 120.200 0.050 0.000 2.077 90 E HA -0.192 4.160 4.350 0.003 0.000 0.193 90 E C 1.914 178.588 176.600 0.125 0.000 0.989 90 E CA 1.031 57.474 56.400 0.072 0.000 0.800 90 E CB -0.015 29.729 29.700 0.072 0.000 0.746 90 E HN 0.306 nan 8.360 nan 0.000 0.452 91 A N 0.975 123.881 122.820 0.144 0.000 1.933 91 A HA -0.132 4.190 4.320 0.003 0.000 0.218 91 A C 2.189 179.912 177.584 0.233 0.000 1.175 91 A CA 0.945 53.127 52.037 0.241 0.000 0.628 91 A CB -0.596 18.480 19.000 0.126 0.000 0.814 91 A HN 0.315 nan 8.150 nan 0.000 0.444 92 L N -0.878 120.422 121.223 0.128 0.000 2.046 92 L HA -0.208 4.134 4.340 0.003 0.000 0.208 92 L C 2.692 179.620 176.870 0.097 0.000 1.077 92 L CA 1.855 56.757 54.840 0.104 0.000 0.747 92 L CB -0.313 41.782 42.059 0.060 0.000 0.896 92 L HN 0.534 nan 8.230 nan 0.000 0.432 93 E N 0.423 120.668 120.200 0.075 0.000 2.047 93 E HA -0.211 4.140 4.350 0.003 0.000 0.191 93 E C 2.090 178.696 176.600 0.009 0.000 0.987 93 E CA 1.579 58.002 56.400 0.039 0.000 0.799 93 E CB 0.088 29.804 29.700 0.027 0.000 0.752 93 E HN 0.253 nan 8.360 nan 0.000 0.449 94 K N -1.386 119.020 120.400 0.011 0.000 2.098 94 K HA 0.020 4.342 4.320 0.003 0.000 0.203 94 K C 1.310 177.695 176.600 -0.358 0.000 1.051 94 K CA 1.104 57.273 56.287 -0.196 0.000 0.957 94 K CB 0.033 32.394 32.500 -0.232 0.000 0.738 94 K HN 0.163 nan 8.250 nan 0.000 0.447 95 F N -0.222 119.786 119.950 0.097 0.000 2.706 95 F HA 0.257 4.786 4.527 0.003 0.000 0.308 95 F C 0.974 176.895 175.800 0.202 0.000 1.095 95 F CA 0.144 58.246 58.000 0.169 0.000 1.244 95 F CB 1.215 40.400 39.000 0.307 0.000 1.063 95 F HN 0.119 nan 8.300 nan 0.000 0.582 96 G N 0.759 109.712 108.800 0.256 0.000 2.698 96 G HA2 -0.243 3.719 3.960 0.003 0.000 0.225 96 G HA3 -0.243 3.719 3.960 0.003 0.000 0.225 96 G C 0.755 175.740 174.900 0.141 0.000 1.345 96 G CA -0.133 45.077 45.100 0.183 0.000 0.871 96 G HN 0.362 nan 8.290 nan 0.000 0.540 97 S N -0.851 114.908 115.700 0.098 0.000 2.496 97 S HA 0.523 4.995 4.470 0.003 0.000 0.224 97 S C 1.193 175.800 174.600 0.011 0.000 0.996 97 S CA 1.377 59.608 58.200 0.053 0.000 0.927 97 S CB 0.419 63.649 63.200 0.049 0.000 0.774 97 S HN 2.362 nan 8.310 nan 0.000 0.524 98 G N 0.593 109.387 108.800 -0.011 0.000 2.677 98 G HA2 0.522 4.484 3.960 0.003 0.000 0.291 98 G HA3 0.522 4.484 3.960 0.003 0.000 0.291 98 G C -0.618 174.074 174.900 -0.348 0.000 1.435 98 G CA -0.216 44.816 45.100 -0.114 0.000 0.826 98 G HN 0.328 nan 8.290 nan 0.000 0.491 99 T N -2.362 111.886 114.554 -0.510 0.000 2.810 99 T HA 0.469 4.820 4.350 0.003 0.000 0.277 99 T C -0.360 174.098 174.700 -0.403 0.000 0.973 99 T CA -0.358 61.180 62.100 -0.937 0.000 0.949 99 T CB 1.087 69.461 68.868 -0.824 0.000 1.075 99 T HN 0.307 nan 8.240 nan 0.000 0.537 100 Y N 0.814 121.066 120.300 -0.080 0.000 2.813 100 Y HA 0.548 5.100 4.550 0.003 0.000 0.378 100 Y C 1.468 177.356 175.900 -0.020 0.000 1.023 100 Y CA -0.407 57.714 58.100 0.034 0.000 1.567 100 Y CB -0.450 38.104 38.460 0.156 0.000 1.492 100 Y HN 1.329 nan 8.280 nan 0.000 0.533 101 G N 0.039 108.871 108.800 0.053 0.000 2.481 101 G HA2 -0.237 3.724 3.960 0.003 0.000 0.230 101 G HA3 -0.237 3.724 3.960 0.003 0.000 0.230 101 G C -0.165 174.684 174.900 -0.086 0.000 1.210 101 G CA -0.388 44.710 45.100 -0.003 0.000 0.936 101 G HN 0.507 nan 8.290 nan 0.000 0.583 102 S N 0.527 116.169 115.700 -0.098 0.000 2.564 102 S HA 0.385 4.857 4.470 0.003 0.000 0.278 102 S C 1.961 176.428 174.600 -0.222 0.000 1.333 102 S CA 0.565 58.652 58.200 -0.189 0.000 1.048 102 S CB 0.936 64.019 63.200 -0.195 0.000 0.900 102 S HN 0.680 nan 8.310 nan 0.000 0.505 103 R N 2.828 123.124 120.500 -0.340 0.000 2.119 103 R HA -0.125 4.217 4.340 0.003 0.000 0.246 103 R C 1.832 178.026 176.300 -0.178 0.000 1.146 103 R CA 1.669 57.584 56.100 -0.307 0.000 0.962 103 R CB -0.665 29.364 30.300 -0.451 0.000 0.863 103 R HN 0.699 nan 8.270 nan 0.000 0.442 104 M N 0.272 119.757 119.600 -0.192 0.000 2.630 104 M HA 0.055 4.536 4.480 0.003 0.000 0.254 104 M C 1.383 177.635 176.300 -0.080 0.000 1.092 104 M CA 0.812 56.047 55.300 -0.109 0.000 1.087 104 M CB -0.517 32.002 32.600 -0.135 0.000 1.453 104 M HN 0.046 nan 8.290 nan 0.000 0.509 105 L N -1.677 119.499 121.223 -0.078 0.000 2.845 105 L HA 0.315 4.657 4.340 0.003 0.000 0.223 105 L C 1.890 178.764 176.870 0.007 0.000 1.981 105 L CA -0.670 54.151 54.840 -0.030 0.000 2.671 105 L CB -0.494 41.549 42.059 -0.027 0.000 2.610 105 L HN -0.069 nan 8.230 nan 0.000 0.629 106 N N 0.301 119.032 118.700 0.051 0.000 2.039 106 N HA -0.153 4.589 4.740 0.003 0.000 0.193 106 N C 1.382 176.991 175.510 0.164 0.000 1.044 106 N CA 1.880 55.009 53.050 0.133 0.000 0.847 106 N CB -0.429 38.173 38.487 0.191 0.000 1.030 106 N HN 0.753 nan 8.380 nan 0.000 0.422 107 G N -0.411 108.455 108.800 0.110 0.000 4.248 107 G HA2 -0.362 3.600 3.960 0.003 0.000 0.339 107 G HA3 -0.362 3.600 3.960 0.003 0.000 0.339 107 G C 0.294 175.084 174.900 -0.183 0.000 1.818 107 G CA 1.676 46.728 45.100 -0.079 0.000 1.889 107 G HN 0.494 nan 8.290 nan 0.000 0.876 108 T N 2.924 117.425 114.554 -0.088 0.000 2.729 108 T HA 0.579 4.931 4.350 0.003 0.000 0.296 108 T C -0.323 174.486 174.700 0.181 0.000 0.928 108 T CA -0.204 61.797 62.100 -0.164 0.000 1.045 108 T CB 0.764 69.589 68.868 -0.071 0.000 0.902 108 T HN 0.235 nan 8.240 nan 0.000 0.500 109 F N 1.713 121.542 119.950 -0.201 0.000 2.410 109 F HA 0.338 4.866 4.527 0.003 0.000 0.324 109 F C 1.981 177.813 175.800 0.054 0.000 1.093 109 F CA -1.735 56.265 58.000 0.001 0.000 1.028 109 F CB 0.348 39.314 39.000 -0.057 0.000 1.309 109 F HN 0.664 nan 8.300 nan 0.000 0.499 110 H N 0.505 119.599 119.070 0.040 0.000 2.319 110 H HA -0.158 4.400 4.556 0.003 0.000 0.299 110 H C 0.925 176.230 175.328 -0.038 0.000 1.092 110 H CA 2.312 58.355 56.048 -0.007 0.000 1.302 110 H CB 0.173 29.934 29.762 -0.001 0.000 1.373 110 H HN 0.513 nan 8.280 nan 0.000 0.497 111 D N -0.250 119.965 120.400 -0.309 0.000 2.263 111 D HA -0.108 4.533 4.640 0.003 0.000 0.208 111 D C 1.858 177.973 176.300 -0.308 0.000 0.971 111 D CA 0.859 54.629 54.000 -0.383 0.000 0.867 111 D CB -0.210 40.362 40.800 -0.380 0.000 0.929 111 D HN 0.633 nan 8.370 nan 0.000 0.492 112 H N -0.215 118.763 119.070 -0.153 0.000 2.363 112 H HA 0.047 4.605 4.556 0.003 0.000 0.301 112 H C 2.093 177.384 175.328 -0.062 0.000 1.074 112 H CA 0.756 56.757 56.048 -0.078 0.000 1.354 112 H CB -0.004 29.729 29.762 -0.049 0.000 1.397 112 H HN 0.020 nan 8.280 nan 0.000 0.516 113 M N 0.219 119.845 119.600 0.043 0.000 2.213 113 M HA -0.112 4.369 4.480 0.003 0.000 0.263 113 M C 2.058 178.321 176.300 -0.062 0.000 1.062 113 M CA 1.254 56.556 55.300 0.003 0.000 1.105 113 M CB -0.595 32.011 32.600 0.010 0.000 1.385 113 M HN 0.372 nan 8.290 nan 0.000 0.417 114 E N -0.004 120.090 120.200 -0.176 0.000 2.072 114 E HA -0.119 4.233 4.350 0.003 0.000 0.190 114 E C 2.081 178.615 176.600 -0.111 0.000 0.982 114 E CA 0.764 57.056 56.400 -0.180 0.000 0.803 114 E CB 0.165 29.680 29.700 -0.308 0.000 0.755 114 E HN 0.187 nan 8.360 nan 0.000 0.453 115 V N 0.934 120.778 119.914 -0.117 0.000 2.407 115 V HA -0.258 3.864 4.120 0.003 0.000 0.248 115 V C 1.704 177.796 176.094 -0.004 0.000 1.055 115 V CA 2.151 64.397 62.300 -0.090 0.000 1.049 115 V CB -0.222 31.544 31.823 -0.095 0.000 0.662 115 V HN 0.304 nan 8.190 nan 0.000 0.455 116 E N -0.780 119.442 120.200 0.038 0.000 2.106 116 E HA -0.283 4.069 4.350 0.003 0.000 0.192 116 E C 2.203 178.837 176.600 0.056 0.000 0.984 116 E CA 1.448 57.892 56.400 0.074 0.000 0.806 116 E CB -0.098 29.659 29.700 0.094 0.000 0.750 116 E HN 0.565 nan 8.360 nan 0.000 0.458 117 Q N 0.624 120.442 119.800 0.030 0.000 2.123 117 Q HA -0.048 4.294 4.340 0.003 0.000 0.199 117 Q C 1.892 177.913 176.000 0.034 0.000 0.966 117 Q CA 1.523 57.347 55.803 0.035 0.000 0.845 117 Q CB -0.255 28.494 28.738 0.020 0.000 0.907 117 Q HN 0.239 nan 8.270 nan 0.000 0.439 118 A N 0.123 122.946 122.820 0.004 0.000 1.940 118 A HA -0.160 4.162 4.320 0.003 0.000 0.219 118 A C 2.062 179.672 177.584 0.043 0.000 1.176 118 A CA 1.441 53.480 52.037 0.004 0.000 0.631 118 A CB -0.731 18.234 19.000 -0.058 0.000 0.814 118 A HN 0.451 nan 8.150 nan 0.000 0.446 119 L N -1.277 119.960 121.223 0.023 0.000 2.027 119 L HA -0.169 4.173 4.340 0.003 0.000 0.206 119 L C 2.875 179.875 176.870 0.218 0.000 1.074 119 L CA 1.347 56.224 54.840 0.061 0.000 0.745 119 L CB -0.498 41.519 42.059 -0.071 0.000 0.898 119 L HN 0.349 nan 8.230 nan 0.000 0.433 120 R N 0.125 120.716 120.500 0.152 0.000 2.096 120 R HA -0.205 4.136 4.340 0.003 0.000 0.240 120 R C 1.891 178.280 176.300 0.148 0.000 1.139 120 R CA 1.930 58.121 56.100 0.152 0.000 0.952 120 R CB -0.562 29.800 30.300 0.104 0.000 0.854 120 R HN 0.398 nan 8.270 nan 0.000 0.436 121 D N -0.190 120.278 120.400 0.114 0.000 2.144 121 D HA -0.147 4.495 4.640 0.003 0.000 0.200 121 D C 1.563 177.904 176.300 0.067 0.000 0.978 121 D CA 0.904 54.949 54.000 0.076 0.000 0.833 121 D CB -0.274 40.557 40.800 0.052 0.000 0.961 121 D HN 0.130 nan 8.370 nan 0.000 0.470 122 F N -0.211 119.705 119.950 -0.056 0.000 2.146 122 F HA -0.189 4.339 4.527 0.002 0.000 0.298 122 F C 1.640 177.286 175.800 -0.257 0.000 1.096 122 F CA 1.246 59.133 58.000 -0.188 0.000 1.275 122 F CB 0.005 38.831 39.000 -0.291 0.000 1.008 122 F HN -0.082 nan 8.300 nan 0.000 0.480 123 Y N 0.072 120.547 120.300 0.293 0.000 2.462 123 Y HA 0.291 4.842 4.550 0.002 0.000 0.261 123 Y C 1.631 177.606 175.900 0.126 0.000 1.146 123 Y CA 0.301 58.549 58.100 0.246 0.000 1.283 123 Y CB -0.053 38.571 38.460 0.273 0.000 1.090 123 Y HN 0.115 nan 8.280 nan 0.000 0.526 124 G N 1.764 110.671 108.800 0.178 0.000 2.272 124 G HA2 -0.264 3.697 3.960 0.003 0.000 0.280 124 G HA3 -0.264 3.697 3.960 0.003 0.000 0.280 124 G C 0.059 175.028 174.900 0.115 0.000 1.067 124 G CA 0.515 45.678 45.100 0.106 0.000 0.902 124 G HN 0.421 nan 8.290 nan 0.000 0.500 125 T N -3.724 110.911 114.554 0.133 0.000 2.912 125 T HA 0.699 5.051 4.350 0.003 0.000 0.288 125 T C 1.448 176.190 174.700 0.070 0.000 1.030 125 T CA 0.500 62.649 62.100 0.081 0.000 1.020 125 T CB 1.787 70.689 68.868 0.057 0.000 1.056 125 T HN 0.786 nan 8.240 nan 0.000 0.480 126 T N -1.239 113.343 114.554 0.048 0.000 3.023 126 T HA 0.281 4.632 4.350 0.003 0.000 0.266 126 T C 1.056 175.819 174.700 0.105 0.000 1.093 126 T CA 0.308 62.449 62.100 0.067 0.000 1.129 126 T CB -0.380 68.522 68.868 0.058 0.000 0.899 126 T HN 1.012 nan 8.240 nan 0.000 0.491 127 G N 0.132 108.993 108.800 0.103 0.000 2.461 127 G HA2 0.675 4.636 3.960 0.003 0.000 0.323 127 G HA3 0.675 4.636 3.960 0.003 0.000 0.323 127 G C -1.210 173.827 174.900 0.229 0.000 1.229 127 G CA -0.664 44.581 45.100 0.242 0.000 0.941 127 G HN 0.646 nan 8.290 nan 0.000 0.477 128 A N 2.137 125.182 122.820 0.375 0.000 2.485 128 A HA 0.651 4.973 4.320 0.003 0.000 0.285 128 A C -1.024 176.743 177.584 0.303 0.000 1.045 128 A CA -0.440 51.797 52.037 0.334 0.000 0.792 128 A CB 0.771 19.882 19.000 0.186 0.000 1.307 128 A HN 0.657 nan 8.150 nan 0.000 0.406 129 I N 3.024 123.801 120.570 0.344 0.000 2.410 129 I HA 0.380 4.552 4.170 0.003 0.000 0.286 129 I C -0.443 175.778 176.117 0.174 0.000 1.009 129 I CA -0.977 60.364 61.300 0.068 0.000 1.111 129 I CB 1.923 39.784 38.000 -0.232 0.000 1.262 129 I HN 0.351 nan 8.210 nan 0.000 0.443 130 V N 6.762 126.756 119.914 0.133 0.000 2.567 130 V HA 0.411 4.532 4.120 0.003 0.000 0.289 130 V C -0.225 175.897 176.094 0.047 0.000 1.049 130 V CA -0.152 62.268 62.300 0.200 0.000 0.969 130 V CB 1.450 33.415 31.823 0.237 0.000 0.995 130 V HN 0.394 nan 8.190 nan 0.000 0.471 131 F N 1.146 121.143 119.950 0.078 0.000 2.594 131 F HA 0.357 4.886 4.527 0.003 0.000 0.335 131 F C 1.491 177.281 175.800 -0.016 0.000 1.058 131 F CA -0.393 57.642 58.000 0.059 0.000 0.981 131 F CB 1.986 40.997 39.000 0.019 0.000 1.289 131 F HN 0.380 nan 8.300 nan 0.000 0.490 132 S N -0.817 114.999 115.700 0.194 0.000 2.489 132 S HA 0.015 4.487 4.470 0.003 0.000 0.228 132 S C 0.341 174.990 174.600 0.081 0.000 0.995 132 S CA 0.958 59.217 58.200 0.098 0.000 0.934 132 S CB -0.270 62.967 63.200 0.062 0.000 0.771 132 S HN 0.751 nan 8.310 nan 0.000 0.522 133 T N -3.382 111.230 114.554 0.097 0.000 2.864 133 T HA 0.603 4.955 4.350 0.003 0.000 0.299 133 T C 1.092 175.779 174.700 -0.022 0.000 1.166 133 T CA -0.239 61.886 62.100 0.043 0.000 1.007 133 T CB 1.341 70.259 68.868 0.082 0.000 1.219 133 T HN -0.069 nan 8.240 nan 0.000 0.506 134 G N -0.317 108.436 108.800 -0.079 0.000 2.422 134 G HA2 -0.151 3.811 3.960 0.003 0.000 0.218 134 G HA3 -0.151 3.811 3.960 0.003 0.000 0.218 134 G C 1.068 175.887 174.900 -0.136 0.000 1.146 134 G CA 0.943 45.935 45.100 -0.180 0.000 0.769 134 G HN 0.820 nan 8.290 nan 0.000 0.547 135 Y N 1.023 121.249 120.300 -0.123 0.000 2.097 135 Y HA -0.171 4.380 4.550 0.003 0.000 0.282 135 Y C 2.882 178.706 175.900 -0.128 0.000 1.152 135 Y CA 2.216 60.272 58.100 -0.073 0.000 1.136 135 Y CB -0.161 38.291 38.460 -0.014 0.000 0.975 135 Y HN 0.167 nan 8.280 nan 0.000 0.498 136 M N -0.273 119.367 119.600 0.067 0.000 2.213 136 M HA -0.193 4.289 4.480 0.003 0.000 0.263 136 M C 2.432 178.459 176.300 -0.455 0.000 1.062 136 M CA 1.472 56.742 55.300 -0.049 0.000 1.105 136 M CB -0.416 32.277 32.600 0.155 0.000 1.385 136 M HN 0.473 nan 8.290 nan 0.000 0.417 137 A N 0.649 123.054 122.820 -0.692 0.000 1.902 137 A HA -0.176 4.146 4.320 0.003 0.000 0.217 137 A C 1.952 179.015 177.584 -0.869 0.000 1.181 137 A CA 1.862 53.070 52.037 -1.383 0.000 0.623 137 A CB -0.682 17.817 19.000 -0.835 0.000 0.818 137 A HN 0.440 nan 8.150 nan 0.000 0.443 138 N N -0.383 117.984 118.700 -0.555 0.000 2.109 138 N HA -0.099 4.642 4.740 0.003 0.000 0.188 138 N C 1.682 176.952 175.510 -0.401 0.000 1.034 138 N CA 1.387 54.185 53.050 -0.420 0.000 0.846 138 N CB -0.597 37.693 38.487 -0.327 0.000 1.010 138 N HN 0.365 nan 8.380 nan 0.000 0.425 139 L N 0.986 121.926 121.223 -0.473 0.000 1.997 139 L HA -0.146 4.196 4.340 0.003 0.000 0.216 139 L C 2.026 178.748 176.870 -0.246 0.000 1.074 139 L CA 2.244 56.861 54.840 -0.371 0.000 0.763 139 L CB -1.097 40.740 42.059 -0.370 0.000 0.890 139 L HN 0.204 nan 8.230 nan 0.000 0.434 140 G N -1.023 107.611 108.800 -0.278 0.000 2.424 140 G HA2 -0.255 3.707 3.960 0.003 0.000 0.214 140 G HA3 -0.255 3.707 3.960 0.003 0.000 0.214 140 G C 1.564 176.367 174.900 -0.161 0.000 1.202 140 G CA 0.800 45.813 45.100 -0.144 0.000 0.793 140 G HN 0.388 nan 8.290 nan 0.000 0.534 141 I N 0.967 121.365 120.570 -0.288 0.000 2.226 141 I HA -0.077 4.094 4.170 0.003 0.000 0.245 141 I C 2.620 178.602 176.117 -0.226 0.000 1.100 141 I CA 0.879 62.042 61.300 -0.228 0.000 1.374 141 I CB -0.128 37.716 38.000 -0.259 0.000 1.057 141 I HN 0.195 nan 8.210 nan 0.000 0.413 142 I N -0.232 120.206 120.570 -0.220 0.000 2.202 142 I HA -0.277 3.894 4.170 0.003 0.000 0.242 142 I C 2.498 178.533 176.117 -0.137 0.000 1.091 142 I CA 1.553 62.747 61.300 -0.177 0.000 1.368 142 I CB -0.494 37.405 38.000 -0.167 0.000 1.058 142 I HN 0.305 nan 8.210 nan 0.000 0.410 143 S N -0.848 114.778 115.700 -0.123 0.000 2.474 143 S HA -0.105 4.367 4.470 0.003 0.000 0.235 143 S C 1.749 176.306 174.600 -0.072 0.000 0.997 143 S CA 1.471 59.621 58.200 -0.085 0.000 0.949 143 S CB -0.538 62.623 63.200 -0.065 0.000 0.766 143 S HN 0.376 nan 8.310 nan 0.000 0.517 144 T N 1.873 116.375 114.554 -0.087 0.000 3.033 144 T HA 0.350 4.702 4.350 0.003 0.000 0.248 144 T C 1.633 176.270 174.700 -0.104 0.000 1.040 144 T CA 0.282 62.336 62.100 -0.076 0.000 1.133 144 T CB -0.225 68.606 68.868 -0.062 0.000 0.895 144 T HN 0.232 nan 8.240 nan 0.000 0.465 145 L N 0.792 121.924 121.223 -0.151 0.000 2.093 145 L HA 0.168 4.509 4.340 0.003 0.000 0.208 145 L C 1.220 178.027 176.870 -0.104 0.000 1.085 145 L CA 0.455 55.192 54.840 -0.172 0.000 0.755 145 L CB -0.278 41.603 42.059 -0.297 0.000 0.904 145 L HN 0.159 nan 8.230 nan 0.000 0.435 146 A N -0.269 122.496 122.820 -0.091 0.000 2.273 146 A HA 0.607 4.929 4.320 0.003 0.000 0.315 146 A C 0.128 177.672 177.584 -0.068 0.000 1.256 146 A CA -0.153 51.846 52.037 -0.063 0.000 0.851 146 A CB 0.732 19.701 19.000 -0.052 0.000 1.172 146 A HN 0.211 nan 8.150 nan 0.000 0.508 147 G N 0.749 109.512 108.800 -0.062 0.000 2.702 147 G HA2 0.493 4.455 3.960 0.003 0.000 0.254 147 G HA3 0.493 4.455 3.960 0.003 0.000 0.254 147 G C -0.127 174.723 174.900 -0.083 0.000 1.380 147 G CA -0.811 44.251 45.100 -0.063 0.000 1.042 147 G HN 0.721 nan 8.290 nan 0.000 0.557 148 K N -0.371 119.986 120.400 -0.073 0.000 2.524 148 K HA 0.359 4.680 4.320 0.003 0.000 0.279 148 K C 1.306 177.842 176.600 -0.106 0.000 0.993 148 K CA 1.742 57.978 56.287 -0.086 0.000 1.030 148 K CB 0.172 32.637 32.500 -0.058 0.000 0.891 148 K HN 1.345 nan 8.250 nan 0.000 0.488 149 G N 2.414 111.119 108.800 -0.159 0.000 2.245 149 G HA2 -0.303 3.659 3.960 0.003 0.000 0.264 149 G HA3 -0.303 3.659 3.960 0.003 0.000 0.264 149 G C -0.051 174.677 174.900 -0.288 0.000 0.985 149 G CA 0.624 45.614 45.100 -0.184 0.000 0.625 149 G HN 0.624 nan 8.290 nan 0.000 0.536 150 E N -1.109 118.930 120.200 -0.268 0.000 2.302 150 E HA 0.679 5.030 4.350 0.003 0.000 0.255 150 E C -0.868 175.475 176.600 -0.428 0.000 1.099 150 E CA -0.806 55.471 56.400 -0.205 0.000 0.929 150 E CB 0.845 30.515 29.700 -0.051 0.000 1.203 150 E HN 0.297 nan 8.360 nan 0.000 0.459 151 Y N -0.562 119.735 120.300 -0.005 0.000 2.425 151 Y HA 0.374 4.927 4.550 0.004 0.000 0.344 151 Y C -0.629 175.268 175.900 -0.006 0.000 0.969 151 Y CA -0.967 57.130 58.100 -0.006 0.000 1.052 151 Y CB 1.826 40.282 38.460 -0.006 0.000 1.215 151 Y HN 0.122 nan 8.280 nan 0.000 0.451 152 V N 5.193 125.182 119.914 0.125 0.000 2.409 152 V HA 0.419 4.540 4.120 0.003 0.000 0.291 152 V C -0.694 175.458 176.094 0.097 0.000 1.020 152 V CA -0.677 61.666 62.300 0.072 0.000 0.848 152 V CB 1.116 32.940 31.823 0.001 0.000 0.990 152 V HN 0.496 nan 8.190 nan 0.000 0.430 153 I N 6.911 127.545 120.570 0.107 0.000 2.354 153 I HA 0.545 4.717 4.170 0.003 0.000 0.286 153 I C -0.250 176.006 176.117 0.231 0.000 1.007 153 I CA -0.061 61.331 61.300 0.153 0.000 1.167 153 I CB 1.356 39.416 38.000 0.100 0.000 1.320 153 I HN 0.570 nan 8.210 nan 0.000 0.458 154 L N 2.274 123.621 121.223 0.207 0.000 2.354 154 L HA 0.739 5.081 4.340 0.003 0.000 0.264 154 L C -0.524 176.195 176.870 -0.253 0.000 1.008 154 L CA -0.833 54.049 54.840 0.071 0.000 0.819 154 L CB 2.030 43.991 42.059 -0.164 0.000 1.339 154 L HN 0.373 nan 8.230 nan 0.000 0.420 155 D N 1.537 121.671 120.400 -0.444 0.000 2.424 155 D HA 0.134 4.775 4.640 0.003 0.000 0.244 155 D C 1.023 177.036 176.300 -0.479 0.000 1.134 155 D CA 0.666 54.099 54.000 -0.944 0.000 0.881 155 D CB 2.199 42.792 40.800 -0.344 0.000 1.191 155 D HN 0.820 nan 8.370 nan 0.000 0.445 156 A N 4.014 126.569 122.820 -0.442 0.000 2.024 156 A HA -0.174 4.148 4.320 0.003 0.000 0.220 156 A C 1.039 178.626 177.584 0.005 0.000 1.164 156 A CA 1.179 53.138 52.037 -0.129 0.000 0.643 156 A CB 0.081 19.017 19.000 -0.106 0.000 0.806 156 A HN 0.560 nan 8.150 nan 0.000 0.451 157 D N 0.277 120.600 120.400 -0.129 0.000 2.722 157 D HA 0.239 4.881 4.640 0.003 0.000 0.239 157 D C -0.226 176.112 176.300 0.062 0.000 1.249 157 D CA 0.020 53.951 54.000 -0.114 0.000 0.830 157 D CB 0.176 40.700 40.800 -0.461 0.000 1.025 157 D HN 0.158 nan 8.370 nan 0.000 0.486 158 S N 0.069 115.851 115.700 0.136 0.000 2.579 158 S HA -0.014 4.458 4.470 0.003 0.000 0.275 158 S C 0.465 175.211 174.600 0.244 0.000 1.345 158 S CA -0.385 57.923 58.200 0.180 0.000 1.031 158 S CB 1.007 64.153 63.200 -0.091 0.000 0.892 158 S HN 0.401 nan 8.310 nan 0.000 0.529 159 H N 0.983 120.127 119.070 0.123 0.000 3.016 159 H HA 0.002 4.559 4.556 0.002 0.000 0.345 159 H C 1.444 176.867 175.328 0.157 0.000 1.066 159 H CA 0.420 56.535 56.048 0.111 0.000 1.390 159 H CB 0.477 30.268 29.762 0.049 0.000 1.344 159 H HN 0.753 nan 8.280 nan 0.000 0.605 160 A N 3.386 125.914 122.820 -0.487 0.000 1.948 160 A HA -0.260 4.062 4.320 0.003 0.000 0.220 160 A C 2.540 180.100 177.584 -0.039 0.000 1.177 160 A CA 2.249 54.159 52.037 -0.211 0.000 0.636 160 A CB -0.902 17.923 19.000 -0.291 0.000 0.815 160 A HN 0.825 nan 8.150 nan 0.000 0.449 161 S N -0.234 115.471 115.700 0.007 0.000 2.402 161 S HA -0.083 4.389 4.470 0.003 0.000 0.229 161 S C 1.832 176.332 174.600 -0.166 0.000 1.021 161 S CA 1.314 59.449 58.200 -0.108 0.000 0.974 161 S CB -0.685 62.511 63.200 -0.007 0.000 0.800 161 S HN 0.509 nan 8.310 nan 0.000 0.484 162 I N -0.056 120.489 120.570 -0.042 0.000 2.233 162 I HA -0.111 4.060 4.170 0.003 0.000 0.243 162 I C 2.412 178.452 176.117 -0.127 0.000 1.093 162 I CA 1.433 62.664 61.300 -0.115 0.000 1.380 162 I CB -0.487 37.446 38.000 -0.113 0.000 1.067 162 I HN 0.210 nan 8.210 nan 0.000 0.413 163 Y N 1.358 121.613 120.300 -0.074 0.000 2.128 163 Y HA -0.320 4.231 4.550 0.002 0.000 0.284 163 Y C 2.379 178.234 175.900 -0.075 0.000 1.154 163 Y CA 1.680 59.740 58.100 -0.066 0.000 1.149 163 Y CB -0.348 38.074 38.460 -0.063 0.000 0.976 163 Y HN 0.213 nan 8.280 nan 0.000 0.505 164 D N -0.973 119.465 120.400 0.064 0.000 2.144 164 D HA -0.137 4.505 4.640 0.003 0.000 0.199 164 D C 2.348 178.605 176.300 -0.072 0.000 0.984 164 D CA 1.360 55.360 54.000 -0.000 0.000 0.834 164 D CB -0.841 39.955 40.800 -0.008 0.000 0.955 164 D HN 0.424 nan 8.370 nan 0.000 0.465 165 G N 0.087 108.799 108.800 -0.146 0.000 2.422 165 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 165 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 165 G C 1.857 176.700 174.900 -0.096 0.000 1.146 165 G CA 0.928 45.937 45.100 -0.152 0.000 0.769 165 G HN 0.326 nan 8.290 nan 0.000 0.547 166 C N -0.095 119.160 119.300 -0.075 0.000 2.425 166 C HA -0.022 4.439 4.460 0.003 0.000 0.277 166 C C 2.791 177.768 174.990 -0.021 0.000 1.280 166 C CA 1.173 60.161 59.018 -0.050 0.000 1.744 166 C CB -0.594 27.119 27.740 -0.046 0.000 1.989 166 C HN 0.592 nan 8.230 nan 0.000 0.491 167 Q N 1.014 120.815 119.800 0.001 0.000 2.119 167 Q HA -0.186 4.156 4.340 0.003 0.000 0.201 167 Q C 2.063 178.058 176.000 -0.007 0.000 0.972 167 Q CA 1.816 57.624 55.803 0.009 0.000 0.847 167 Q CB -0.450 28.304 28.738 0.028 0.000 0.903 167 Q HN 0.647 nan 8.270 nan 0.000 0.433 168 Q N -0.348 119.440 119.800 -0.020 0.000 2.172 168 Q HA 0.117 4.458 4.340 0.003 0.000 0.200 168 Q C 0.559 176.542 176.000 -0.028 0.000 0.964 168 Q CA 1.145 56.936 55.803 -0.020 0.000 0.855 168 Q CB -0.536 28.186 28.738 -0.027 0.000 0.918 168 Q HN 0.414 nan 8.270 nan 0.000 0.444 169 G N -0.381 108.396 108.800 -0.040 0.000 2.563 169 G HA2 0.135 4.097 3.960 0.003 0.000 0.283 169 G HA3 0.135 4.097 3.960 0.003 0.000 0.283 169 G C 0.047 174.922 174.900 -0.042 0.000 1.309 169 G CA -0.431 44.642 45.100 -0.045 0.000 1.022 169 G HN 0.300 nan 8.290 nan 0.000 0.501 170 N N -0.292 118.377 118.700 -0.051 0.000 2.291 170 N HA 0.275 5.016 4.740 0.003 0.000 0.244 170 N C 0.590 176.051 175.510 -0.081 0.000 1.216 170 N CA -0.207 52.810 53.050 -0.056 0.000 0.879 170 N CB 1.124 39.582 38.487 -0.048 0.000 1.167 170 N HN 0.598 nan 8.380 nan 0.000 0.515 171 A N 0.488 123.253 122.820 -0.091 0.000 2.296 171 A HA 0.293 4.615 4.320 0.003 0.000 0.264 171 A C 0.499 177.996 177.584 -0.145 0.000 1.097 171 A CA -0.222 51.732 52.037 -0.138 0.000 0.811 171 A CB 0.686 19.617 19.000 -0.114 0.000 1.072 171 A HN 0.024 nan 8.150 nan 0.000 0.495 172 E N 0.615 120.666 120.200 -0.248 0.000 2.316 172 E HA 0.272 4.623 4.350 0.003 0.000 0.275 172 E C -0.526 176.061 176.600 -0.021 0.000 1.029 172 E CA -0.120 56.180 56.400 -0.167 0.000 0.871 172 E CB 0.770 30.275 29.700 -0.326 0.000 1.022 172 E HN 0.343 nan 8.360 nan 0.000 0.418 173 I N 2.734 123.321 120.570 0.029 0.000 2.359 173 I HA 0.234 4.406 4.170 0.003 0.000 0.294 173 I C 0.052 176.226 176.117 0.096 0.000 0.987 173 I CA -0.942 60.390 61.300 0.054 0.000 1.225 173 I CB 1.185 39.206 38.000 0.036 0.000 1.366 173 I HN 0.081 nan 8.210 nan 0.000 0.466 174 V N 7.145 127.125 119.914 0.110 0.000 2.419 174 V HA 0.404 4.525 4.120 0.003 0.000 0.287 174 V C 0.286 176.460 176.094 0.132 0.000 1.017 174 V CA -0.801 61.573 62.300 0.123 0.000 0.844 174 V CB 1.497 33.398 31.823 0.131 0.000 1.011 174 V HN 0.637 nan 8.190 nan 0.000 0.429 175 R N 3.874 124.440 120.500 0.110 0.000 2.410 175 R HA 0.666 5.007 4.340 0.003 0.000 0.288 175 R C -0.670 175.727 176.300 0.161 0.000 1.051 175 R CA -0.235 55.914 56.100 0.082 0.000 1.021 175 R CB 1.374 31.710 30.300 0.061 0.000 1.032 175 R HN 0.701 nan 8.270 nan 0.000 0.481 176 F N -0.942 119.018 119.950 0.015 0.000 2.579 176 F HA 0.546 5.074 4.527 0.001 0.000 0.324 176 F C -0.005 175.808 175.800 0.022 0.000 1.058 176 F CA -1.633 56.374 58.000 0.011 0.000 0.944 176 F CB 0.870 39.868 39.000 -0.002 0.000 1.245 176 F HN 0.255 nan 8.300 nan 0.000 0.477 177 R N 1.268 121.854 120.500 0.142 0.000 2.623 177 R HA 0.025 4.367 4.340 0.003 0.000 0.271 177 R C -0.426 175.870 176.300 -0.006 0.000 1.043 177 R CA -0.236 55.893 56.100 0.048 0.000 1.083 177 R CB 0.031 30.384 30.300 0.088 0.000 0.974 177 R HN 0.903 nan 8.270 nan 0.000 0.436 178 H N 4.360 123.334 119.070 -0.161 0.000 3.070 178 H HA -0.064 4.496 4.556 0.006 0.000 0.313 178 H C -0.024 175.238 175.328 -0.110 0.000 0.997 178 H CA 1.059 56.963 56.048 -0.240 0.000 1.438 178 H CB 0.260 29.875 29.762 -0.245 0.000 1.455 178 H HN 0.705 nan 8.280 nan 0.000 0.575 179 N N 1.995 120.328 118.700 -0.613 0.000 2.696 179 N HA -0.253 4.488 4.740 0.003 0.000 0.249 179 N C -0.834 174.634 175.510 -0.069 0.000 1.090 179 N CA 1.303 54.141 53.050 -0.354 0.000 0.716 179 N CB -1.187 36.954 38.487 -0.577 0.000 1.020 179 N HN 0.492 nan 8.380 nan 0.000 0.548 180 S N -0.255 115.498 115.700 0.089 0.000 2.434 180 S HA 0.411 4.882 4.470 0.003 0.000 0.318 180 S C 1.465 176.127 174.600 0.102 0.000 1.062 180 S CA -0.705 57.556 58.200 0.101 0.000 1.116 180 S CB 0.663 63.936 63.200 0.121 0.000 0.977 180 S HN 0.088 nan 8.310 nan 0.000 0.480 181 V N 5.475 125.409 119.914 0.033 0.000 2.343 181 V HA -0.157 3.965 4.120 0.003 0.000 0.247 181 V C 2.351 178.422 176.094 -0.038 0.000 1.051 181 V CA 2.017 64.305 62.300 -0.020 0.000 1.036 181 V CB -0.757 31.060 31.823 -0.010 0.000 0.654 181 V HN 0.811 nan 8.190 nan 0.000 0.451 182 E N 0.045 120.241 120.200 -0.006 0.000 2.070 182 E HA -0.303 4.049 4.350 0.003 0.000 0.197 182 E C 2.033 178.625 176.600 -0.013 0.000 1.004 182 E CA 1.798 58.195 56.400 -0.005 0.000 0.805 182 E CB -0.235 29.471 29.700 0.010 0.000 0.744 182 E HN 0.613 nan 8.360 nan 0.000 0.451 183 D N 0.168 120.577 120.400 0.015 0.000 2.123 183 D HA -0.128 4.514 4.640 0.003 0.000 0.200 183 D C 1.883 178.148 176.300 -0.059 0.000 0.976 183 D CA 0.320 54.341 54.000 0.035 0.000 0.831 183 D CB -0.027 40.857 40.800 0.140 0.000 0.974 183 D HN 0.015 nan 8.370 nan 0.000 0.469 184 L N 0.802 121.875 121.223 -0.250 0.000 2.013 184 L HA -0.186 4.156 4.340 0.003 0.000 0.212 184 L C 1.751 178.436 176.870 -0.308 0.000 1.073 184 L CA 2.078 56.547 54.840 -0.618 0.000 0.753 184 L CB -1.004 40.513 42.059 -0.904 0.000 0.890 184 L HN 0.019 nan 8.230 nan 0.000 0.432 185 D N -0.849 119.454 120.400 -0.162 0.000 2.084 185 D HA -0.181 4.461 4.640 0.003 0.000 0.194 185 D C 2.035 178.285 176.300 -0.083 0.000 0.990 185 D CA 1.176 55.152 54.000 -0.040 0.000 0.826 185 D CB 0.063 40.879 40.800 0.026 0.000 0.971 185 D HN 0.212 nan 8.370 nan 0.000 0.453 186 K N 0.297 120.656 120.400 -0.069 0.000 2.057 186 K HA -0.131 4.190 4.320 0.003 0.000 0.207 186 K C 2.354 178.886 176.600 -0.114 0.000 1.049 186 K CA 0.743 56.990 56.287 -0.066 0.000 0.931 186 K CB -0.344 32.138 32.500 -0.030 0.000 0.714 186 K HN 0.066 nan 8.250 nan 0.000 0.440 187 R N 1.023 121.451 120.500 -0.120 0.000 2.066 187 R HA 0.048 4.390 4.340 0.003 0.000 0.232 187 R C 2.444 178.616 176.300 -0.214 0.000 1.131 187 R CA 0.869 56.900 56.100 -0.115 0.000 0.955 187 R CB -0.560 29.712 30.300 -0.046 0.000 0.851 187 R HN 0.076 nan 8.270 nan 0.000 0.432 188 L N -0.729 120.304 121.223 -0.317 0.000 2.042 188 L HA -0.138 4.204 4.340 0.003 0.000 0.210 188 L C 2.343 178.822 176.870 -0.651 0.000 1.076 188 L CA 1.637 56.186 54.840 -0.486 0.000 0.749 188 L CB -0.794 40.917 42.059 -0.580 0.000 0.893 188 L HN 0.500 nan 8.230 nan 0.000 0.432 189 G N -0.658 107.732 108.800 -0.684 0.000 2.432 189 G HA2 -0.241 3.721 3.960 0.003 0.000 0.219 189 G HA3 -0.241 3.721 3.960 0.003 0.000 0.219 189 G C 1.697 176.465 174.900 -0.219 0.000 1.135 189 G CA 0.361 45.203 45.100 -0.430 0.000 0.767 189 G HN 0.308 nan 8.290 nan 0.000 0.550 190 R N -0.528 119.853 120.500 -0.198 0.000 2.235 190 R HA 0.174 4.516 4.340 0.003 0.000 0.213 190 R C 0.620 176.820 176.300 -0.166 0.000 1.059 190 R CA -0.140 55.879 56.100 -0.136 0.000 0.997 190 R CB -0.229 30.012 30.300 -0.098 0.000 0.884 190 R HN 0.305 nan 8.270 nan 0.000 0.462 191 L N 2.019 123.084 121.223 -0.263 0.000 2.436 191 L HA 0.204 4.546 4.340 0.003 0.000 0.265 191 L C -2.028 174.687 176.870 -0.257 0.000 1.168 191 L CA -2.171 52.445 54.840 -0.374 0.000 0.815 191 L CB 0.048 41.721 42.059 -0.642 0.000 1.109 191 L HN -0.212 nan 8.230 nan 0.000 0.462 192 P HA 0.060 nan 4.420 nan 0.000 0.268 192 P C -0.227 177.031 177.300 -0.069 0.000 1.205 192 P CA -0.316 62.737 63.100 -0.078 0.000 0.771 192 P CB 0.530 32.239 31.700 0.015 0.000 0.858 193 K N 2.216 122.601 120.400 -0.024 0.000 2.155 193 K HA -0.129 4.193 4.320 0.003 0.000 0.203 193 K C 1.689 178.302 176.600 0.021 0.000 1.052 193 K CA 1.326 57.612 56.287 -0.002 0.000 0.948 193 K CB -0.199 32.309 32.500 0.012 0.000 0.728 193 K HN 0.570 nan 8.250 nan 0.000 0.448 194 E N 0.860 121.081 120.200 0.034 0.000 2.046 194 E HA -0.033 4.318 4.350 0.003 0.000 0.190 194 E C -1.442 175.199 176.600 0.068 0.000 0.982 194 E CA 0.054 56.481 56.400 0.046 0.000 0.800 194 E CB -0.588 29.138 29.700 0.043 0.000 0.756 194 E HN 0.120 nan 8.360 nan 0.000 0.449 195 P HA 0.024 nan 4.420 nan 0.000 0.265 195 P C -1.174 176.211 177.300 0.141 0.000 1.193 195 P CA 0.173 63.359 63.100 0.144 0.000 0.765 195 P CB 1.095 32.961 31.700 0.277 0.000 0.823 196 A N 3.825 126.712 122.820 0.112 0.000 2.483 196 A HA 0.241 4.563 4.320 0.003 0.000 0.238 196 A C 0.148 177.816 177.584 0.141 0.000 1.070 196 A CA 0.365 52.465 52.037 0.104 0.000 0.770 196 A CB -0.073 18.974 19.000 0.079 0.000 1.008 196 A HN 0.525 nan 8.150 nan 0.000 0.497 197 K N 0.480 120.954 120.400 0.123 0.000 2.468 197 K HA 0.547 4.869 4.320 0.003 0.000 0.252 197 K C -1.809 174.858 176.600 0.112 0.000 0.932 197 K CA -0.689 55.678 56.287 0.134 0.000 0.794 197 K CB 2.222 34.778 32.500 0.094 0.000 1.241 197 K HN 0.443 nan 8.250 nan 0.000 0.428 198 L N 2.908 124.194 121.223 0.106 0.000 2.319 198 L HA 0.365 4.706 4.340 0.003 0.000 0.281 198 L C -1.280 175.641 176.870 0.085 0.000 1.005 198 L CA -0.651 54.250 54.840 0.102 0.000 0.828 198 L CB 1.761 43.858 42.059 0.063 0.000 1.227 198 L HN 0.385 nan 8.230 nan 0.000 0.415 199 V N 6.127 126.091 119.914 0.083 0.000 2.406 199 V HA 0.385 4.507 4.120 0.003 0.000 0.272 199 V C -0.113 176.037 176.094 0.092 0.000 1.043 199 V CA -0.533 61.815 62.300 0.080 0.000 0.915 199 V CB 1.486 33.334 31.823 0.042 0.000 0.988 199 V HN 0.502 nan 8.190 nan 0.000 0.466 200 V N 7.462 127.442 119.914 0.109 0.000 2.370 200 V HA 0.521 4.642 4.120 0.003 0.000 0.283 200 V C -0.071 176.103 176.094 0.133 0.000 1.023 200 V CA -0.299 62.046 62.300 0.075 0.000 0.857 200 V CB 1.323 33.151 31.823 0.009 0.000 0.985 200 V HN 0.632 nan 8.190 nan 0.000 0.443 201 L N 4.095 125.377 121.223 0.098 0.000 2.333 201 L HA 0.709 5.051 4.340 0.003 0.000 0.263 201 L C -0.334 176.524 176.870 -0.021 0.000 1.014 201 L CA -0.812 54.111 54.840 0.137 0.000 0.820 201 L CB 2.583 44.727 42.059 0.140 0.000 1.352 201 L HN 0.515 nan 8.230 nan 0.000 0.421 202 E N -0.292 119.793 120.200 -0.192 0.000 2.227 202 E HA 0.326 4.677 4.350 0.003 0.000 0.268 202 E C 0.287 176.602 176.600 -0.475 0.000 0.907 202 E CA -0.437 55.664 56.400 -0.498 0.000 0.786 202 E CB 2.357 31.496 29.700 -0.934 0.000 1.191 202 E HN 0.780 nan 8.360 nan 0.000 0.411 203 G N 1.481 110.092 108.800 -0.314 0.000 2.424 203 G HA2 -0.080 3.881 3.960 0.003 0.000 0.214 203 G HA3 -0.080 3.881 3.960 0.003 0.000 0.214 203 G C 0.379 175.099 174.900 -0.300 0.000 1.202 203 G CA 0.391 45.342 45.100 -0.249 0.000 0.793 203 G HN 0.306 nan 8.290 nan 0.000 0.534 204 V N 0.590 120.309 119.914 -0.326 0.000 2.417 204 V HA 0.406 4.527 4.120 0.003 0.000 0.291 204 V C -1.238 174.719 176.094 -0.227 0.000 1.024 204 V CA -1.057 61.125 62.300 -0.196 0.000 0.861 204 V CB 1.274 33.020 31.823 -0.128 0.000 0.985 204 V HN 0.259 nan 8.190 nan 0.000 0.436 205 Y N 2.878 123.189 120.300 0.019 0.000 2.350 205 Y HA 0.177 4.728 4.550 0.002 0.000 0.340 205 Y C 1.791 177.646 175.900 -0.075 0.000 1.006 205 Y CA 0.135 58.241 58.100 0.010 0.000 1.166 205 Y CB 1.710 40.229 38.460 0.100 0.000 1.168 205 Y HN 0.799 nan 8.280 nan 0.000 0.502 206 S N 2.467 118.128 115.700 -0.065 0.000 2.419 206 S HA -0.239 4.232 4.470 0.003 0.000 0.233 206 S C 1.908 176.495 174.600 -0.021 0.000 1.016 206 S CA 1.130 59.174 58.200 -0.260 0.000 0.974 206 S CB -0.233 62.718 63.200 -0.415 0.000 0.786 206 S HN 0.891 nan 8.310 nan 0.000 0.492 207 M N 0.765 120.393 119.600 0.046 0.000 2.059 207 M HA 0.073 4.555 4.480 0.003 0.000 0.259 207 M C 1.634 177.973 176.300 0.065 0.000 1.072 207 M CA 1.752 57.078 55.300 0.043 0.000 1.117 207 M CB -0.138 32.456 32.600 -0.011 0.000 1.320 207 M HN 0.359 nan 8.290 nan 0.000 0.408 208 L N -1.323 119.946 121.223 0.077 0.000 2.616 208 L HA 0.282 4.623 4.340 0.003 0.000 0.229 208 L C 1.088 178.043 176.870 0.143 0.000 1.110 208 L CA 0.341 55.244 54.840 0.105 0.000 0.884 208 L CB 0.163 42.282 42.059 0.100 0.000 1.115 208 L HN 0.677 nan 8.230 nan 0.000 0.481 209 G N 1.555 110.441 108.800 0.143 0.000 2.176 209 G HA2 -0.245 3.717 3.960 0.003 0.000 0.252 209 G HA3 -0.245 3.717 3.960 0.003 0.000 0.252 209 G C -0.090 174.924 174.900 0.191 0.000 1.024 209 G CA 0.421 45.618 45.100 0.161 0.000 0.755 209 G HN 0.520 nan 8.290 nan 0.000 0.507 210 D N -0.386 120.141 120.400 0.212 0.000 2.340 210 D HA 0.592 5.234 4.640 0.003 0.000 0.251 210 D C 0.291 176.736 176.300 0.242 0.000 1.080 210 D CA -0.803 53.332 54.000 0.226 0.000 0.971 210 D CB 1.387 42.328 40.800 0.236 0.000 1.137 210 D HN 0.011 nan 8.370 nan 0.000 0.475 211 I N 0.309 121.001 120.570 0.203 0.000 2.493 211 I HA 0.362 4.533 4.170 0.003 0.000 0.298 211 I C 0.473 176.693 176.117 0.173 0.000 0.998 211 I CA -0.996 60.398 61.300 0.157 0.000 1.137 211 I CB 1.102 39.185 38.000 0.137 0.000 1.310 211 I HN 0.588 nan 8.210 nan 0.000 0.445 212 A N 8.356 131.284 122.820 0.180 0.000 2.371 212 A HA 0.557 4.879 4.320 0.003 0.000 0.257 212 A C -2.156 175.492 177.584 0.106 0.000 1.089 212 A CA -1.049 51.107 52.037 0.197 0.000 0.794 212 A CB -0.206 18.956 19.000 0.271 0.000 1.029 212 A HN 0.508 nan 8.150 nan 0.000 0.488 213 P HA 0.193 nan 4.420 nan 0.000 0.231 213 P C 0.617 177.954 177.300 0.062 0.000 1.811 213 P CA -0.097 63.039 63.100 0.060 0.000 1.051 213 P CB 0.072 31.796 31.700 0.041 0.000 1.951 214 L N 0.752 122.015 121.223 0.067 0.000 2.046 214 L HA -0.196 4.145 4.340 0.003 0.000 0.208 214 L C 2.636 179.535 176.870 0.049 0.000 1.077 214 L CA 1.582 56.462 54.840 0.066 0.000 0.747 214 L CB -0.735 41.369 42.059 0.076 0.000 0.896 214 L HN 0.231 nan 8.230 nan 0.000 0.432 215 K N 0.588 121.014 120.400 0.044 0.000 2.034 215 K HA -0.263 4.059 4.320 0.003 0.000 0.214 215 K C 1.978 178.588 176.600 0.016 0.000 1.051 215 K CA 2.158 58.463 56.287 0.030 0.000 0.931 215 K CB 0.050 32.565 32.500 0.025 0.000 0.715 215 K HN 0.218 nan 8.250 nan 0.000 0.446 216 E N 0.117 120.326 120.200 0.015 0.000 2.107 216 E HA -0.092 4.260 4.350 0.003 0.000 0.191 216 E C 1.985 178.581 176.600 -0.007 0.000 0.982 216 E CA 1.316 57.717 56.400 0.002 0.000 0.809 216 E CB -0.016 29.686 29.700 0.004 0.000 0.756 216 E HN 0.335 nan 8.360 nan 0.000 0.459 217 M N -0.252 119.349 119.600 0.003 0.000 2.200 217 M HA -0.108 4.374 4.480 0.003 0.000 0.265 217 M C 2.049 178.338 176.300 -0.019 0.000 1.066 217 M CA 0.895 56.185 55.300 -0.016 0.000 1.127 217 M CB -0.033 32.579 32.600 0.020 0.000 1.379 217 M HN 0.029 nan 8.290 nan 0.000 0.420 218 V N 0.454 120.368 119.914 -0.000 0.000 2.358 218 V HA -0.219 3.903 4.120 0.003 0.000 0.246 218 V C 2.640 178.723 176.094 -0.018 0.000 1.047 218 V CA 1.939 64.235 62.300 -0.006 0.000 1.035 218 V CB -1.112 30.713 31.823 0.004 0.000 0.658 218 V HN 0.496 nan 8.190 nan 0.000 0.452 219 A N -0.326 122.483 122.820 -0.019 0.000 1.940 219 A HA -0.168 4.153 4.320 0.003 0.000 0.219 219 A C 2.389 179.944 177.584 -0.048 0.000 1.176 219 A CA 2.138 54.155 52.037 -0.032 0.000 0.631 219 A CB -0.615 18.368 19.000 -0.028 0.000 0.814 219 A HN 0.344 nan 8.150 nan 0.000 0.446 220 V N -0.355 119.535 119.914 -0.040 0.000 2.323 220 V HA -0.195 3.926 4.120 0.003 0.000 0.244 220 V C 3.064 179.161 176.094 0.004 0.000 1.041 220 V CA 1.773 64.054 62.300 -0.033 0.000 1.025 220 V CB -1.174 30.633 31.823 -0.027 0.000 0.656 220 V HN 0.615 nan 8.190 nan 0.000 0.451 221 A N -0.318 122.499 122.820 -0.005 0.000 1.917 221 A HA -0.273 4.049 4.320 0.003 0.000 0.219 221 A C 2.278 179.868 177.584 0.009 0.000 1.182 221 A CA 2.123 54.167 52.037 0.012 0.000 0.633 221 A CB -0.427 18.569 19.000 -0.008 0.000 0.819 221 A HN 0.545 nan 8.150 nan 0.000 0.448 222 K N -0.777 119.608 120.400 -0.025 0.000 2.228 222 K HA -0.042 4.280 4.320 0.003 0.000 0.202 222 K C 2.089 178.648 176.600 -0.068 0.000 1.051 222 K CA 1.020 57.285 56.287 -0.036 0.000 0.960 222 K CB -0.055 32.421 32.500 -0.040 0.000 0.743 222 K HN 0.512 nan 8.250 nan 0.000 0.458 223 K N 0.634 120.958 120.400 -0.127 0.000 2.097 223 K HA -0.155 4.167 4.320 0.003 0.000 0.206 223 K C 1.262 177.682 176.600 -0.301 0.000 1.049 223 K CA 1.274 57.415 56.287 -0.243 0.000 0.933 223 K CB 0.080 32.362 32.500 -0.363 0.000 0.717 223 K HN 0.242 nan 8.250 nan 0.000 0.442 224 H N -1.094 117.948 119.070 -0.047 0.000 2.524 224 H HA 0.132 4.689 4.556 0.001 0.000 0.280 224 H C 0.774 176.080 175.328 -0.037 0.000 1.018 224 H CA 0.752 56.770 56.048 -0.050 0.000 1.165 224 H CB 0.687 30.407 29.762 -0.069 0.000 1.411 224 H HN 0.538 nan 8.280 nan 0.000 0.569 225 G N 1.052 109.876 108.800 0.039 0.000 2.176 225 G HA2 -0.244 3.718 3.960 0.003 0.000 0.252 225 G HA3 -0.244 3.718 3.960 0.003 0.000 0.252 225 G C 0.387 175.313 174.900 0.044 0.000 1.024 225 G CA 0.322 45.440 45.100 0.030 0.000 0.755 225 G HN 0.679 nan 8.290 nan 0.000 0.507 226 A N -0.174 122.675 122.820 0.048 0.000 2.304 226 A HA 0.851 5.173 4.320 0.003 0.000 0.301 226 A C 0.693 178.303 177.584 0.043 0.000 1.132 226 A CA -0.327 51.741 52.037 0.052 0.000 0.819 226 A CB 0.544 19.572 19.000 0.047 0.000 1.094 226 A HN 0.527 nan 8.150 nan 0.000 0.492 227 M N 1.251 120.894 119.600 0.073 0.000 2.255 227 M HA 0.385 4.867 4.480 0.003 0.000 0.336 227 M C -0.786 175.563 176.300 0.081 0.000 1.135 227 M CA -0.262 55.081 55.300 0.071 0.000 1.145 227 M CB 1.101 33.816 32.600 0.191 0.000 1.473 227 M HN 0.324 nan 8.290 nan 0.000 0.462 228 V N 3.204 123.131 119.914 0.022 0.000 2.487 228 V HA 0.465 4.586 4.120 0.003 0.000 0.298 228 V C -0.818 175.326 176.094 0.083 0.000 1.028 228 V CA -0.797 61.523 62.300 0.034 0.000 0.860 228 V CB 1.853 33.661 31.823 -0.025 0.000 0.991 228 V HN 0.672 nan 8.190 nan 0.000 0.427 229 L N 6.344 127.646 121.223 0.130 0.000 2.313 229 L HA 0.780 5.122 4.340 0.003 0.000 0.283 229 L C -0.716 176.155 176.870 0.001 0.000 1.013 229 L CA 0.027 54.936 54.840 0.115 0.000 0.816 229 L CB 1.709 43.827 42.059 0.097 0.000 1.236 229 L HN 0.461 nan 8.230 nan 0.000 0.419 230 V N 3.998 123.872 119.914 -0.066 0.000 2.448 230 V HA 0.377 4.499 4.120 0.003 0.000 0.295 230 V C -0.695 175.326 176.094 -0.122 0.000 1.025 230 V CA -0.710 61.536 62.300 -0.090 0.000 0.859 230 V CB 1.616 33.377 31.823 -0.103 0.000 0.988 230 V HN 0.709 nan 8.190 nan 0.000 0.431 231 D N 3.882 124.201 120.400 -0.135 0.000 2.347 231 D HA 0.212 4.853 4.640 0.003 0.000 0.235 231 D C 0.121 176.329 176.300 -0.155 0.000 1.149 231 D CA -0.179 53.716 54.000 -0.174 0.000 0.850 231 D CB 1.286 41.976 40.800 -0.183 0.000 1.061 231 D HN 0.538 nan 8.370 nan 0.000 0.487 232 E N 2.860 122.991 120.200 -0.115 0.000 2.815 232 E HA 0.180 4.531 4.350 0.003 0.000 0.211 232 E C 0.916 177.486 176.600 -0.051 0.000 1.004 232 E CA -0.275 56.099 56.400 -0.042 0.000 1.173 232 E CB 0.962 30.745 29.700 0.138 0.000 1.163 232 E HN 0.544 nan 8.360 nan 0.000 0.449 233 A N 0.362 123.089 122.820 -0.154 0.000 1.972 233 A HA -0.161 4.161 4.320 0.003 0.000 0.219 233 A C 1.442 178.896 177.584 -0.216 0.000 1.169 233 A CA 1.095 52.991 52.037 -0.235 0.000 0.635 233 A CB -0.281 18.465 19.000 -0.423 0.000 0.810 233 A HN 0.283 nan 8.150 nan 0.000 0.446 234 H N -0.863 118.195 119.070 -0.019 0.000 2.487 234 H HA 0.221 4.778 4.556 0.003 0.000 0.290 234 H C 1.040 176.270 175.328 -0.162 0.000 1.081 234 H CA 0.834 56.919 56.048 0.061 0.000 1.116 234 H CB 0.337 30.108 29.762 0.016 0.000 1.560 234 H HN 0.659 nan 8.280 nan 0.000 0.548 235 S N -1.259 114.310 115.700 -0.218 0.000 2.684 235 S HA 0.092 4.563 4.470 0.003 0.000 0.268 235 S C 0.676 174.971 174.600 -0.509 0.000 1.075 235 S CA -0.464 57.383 58.200 -0.589 0.000 1.184 235 S CB 0.403 63.243 63.200 -0.600 0.000 1.129 235 S HN 0.111 nan 8.310 nan 0.000 0.630 236 M N 2.733 122.298 119.600 -0.058 0.000 2.390 236 M HA 0.361 4.843 4.480 0.003 0.000 0.353 236 M C 1.260 177.744 176.300 0.306 0.000 1.623 236 M CA 1.959 57.368 55.300 0.181 0.000 1.065 236 M CB -0.217 32.530 32.600 0.245 0.000 2.025 236 M HN 0.741 nan 8.290 nan 0.000 0.461 237 G N 4.565 113.596 108.800 0.384 0.000 2.259 237 G HA2 -0.302 3.660 3.960 0.003 0.000 0.217 237 G HA3 -0.302 3.660 3.960 0.003 0.000 0.217 237 G C 0.051 175.229 174.900 0.464 0.000 1.001 237 G CA 0.350 45.738 45.100 0.479 0.000 0.627 237 G HN 0.909 nan 8.290 nan 0.000 0.501 238 F N -1.447 118.662 119.950 0.264 0.000 2.859 238 F HA 0.781 5.310 4.527 0.003 0.000 0.324 238 F C -0.176 175.783 175.800 0.266 0.000 1.158 238 F CA -1.496 56.651 58.000 0.245 0.000 1.147 238 F CB 0.126 39.171 39.000 0.075 0.000 1.137 238 F HN -0.022 nan 8.300 nan 0.000 0.516 239 F N 1.512 121.450 119.950 -0.020 0.000 2.551 239 F HA 0.735 5.263 4.527 0.001 0.000 0.316 239 F C 0.708 176.477 175.800 -0.052 0.000 1.089 239 F CA -0.686 57.312 58.000 -0.004 0.000 0.915 239 F CB 1.823 40.759 39.000 -0.107 0.000 1.186 239 F HN 0.355 nan 8.300 nan 0.000 0.456 240 G N 3.639 112.495 108.800 0.094 0.000 2.733 240 G HA2 -0.146 3.815 3.960 0.003 0.000 0.686 240 G HA3 -0.146 3.815 3.960 0.003 0.000 0.686 240 G C -2.324 172.552 174.900 -0.040 0.000 1.373 240 G CA -0.874 44.213 45.100 -0.022 0.000 0.838 240 G HN 0.458 nan 8.290 nan 0.000 0.588 241 P HA -0.057 nan 4.420 nan 0.000 0.222 241 P C 1.030 178.293 177.300 -0.062 0.000 1.147 241 P CA 1.265 64.329 63.100 -0.060 0.000 0.790 241 P CB 0.102 31.761 31.700 -0.068 0.000 0.780 242 N N -1.475 117.152 118.700 -0.121 0.000 2.205 242 N HA 0.108 4.849 4.740 0.003 0.000 0.201 242 N C 1.210 176.528 175.510 -0.320 0.000 1.128 242 N CA 0.820 53.734 53.050 -0.227 0.000 0.867 242 N CB 0.522 38.829 38.487 -0.300 0.000 0.996 242 N HN 0.145 nan 8.380 nan 0.000 0.503 243 G N 1.635 110.366 108.800 -0.115 0.000 2.159 243 G HA2 -0.337 3.625 3.960 0.003 0.000 0.256 243 G HA3 -0.337 3.625 3.960 0.003 0.000 0.256 243 G C 1.108 176.083 174.900 0.125 0.000 0.977 243 G CA 0.236 45.360 45.100 0.041 0.000 0.652 243 G HN 0.340 nan 8.290 nan 0.000 0.531 244 R N 0.153 120.638 120.500 -0.025 0.000 2.189 244 R HA 0.397 4.739 4.340 0.003 0.000 0.218 244 R C 1.613 178.069 176.300 0.261 0.000 1.074 244 R CA 1.287 57.464 56.100 0.128 0.000 0.991 244 R CB 0.015 30.316 30.300 0.001 0.000 0.883 244 R HN 1.375 nan 8.270 nan 0.000 0.457 245 G N -1.780 107.044 108.800 0.039 0.000 2.359 245 G HA2 -0.132 3.829 3.960 0.003 0.000 0.303 245 G HA3 -0.132 3.829 3.960 0.003 0.000 0.303 245 G C 0.252 175.098 174.900 -0.090 0.000 1.293 245 G CA -0.549 44.567 45.100 0.027 0.000 0.964 245 G HN -0.169 nan 8.290 nan 0.000 0.531 246 V N 0.456 120.239 119.914 -0.220 0.000 2.392 246 V HA -0.182 3.940 4.120 0.003 0.000 0.249 246 V C 2.505 178.581 176.094 -0.031 0.000 1.059 246 V CA 3.066 65.250 62.300 -0.195 0.000 1.051 246 V CB -1.398 30.233 31.823 -0.319 0.000 0.658 246 V HN 0.837 nan 8.190 nan 0.000 0.455 247 Y N 0.941 121.230 120.300 -0.017 0.000 2.165 247 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 247 Y C 2.413 178.335 175.900 0.038 0.000 1.155 247 Y CA 1.968 60.075 58.100 0.012 0.000 1.164 247 Y CB -0.701 37.767 38.460 0.012 0.000 0.978 247 Y HN 0.309 nan 8.280 nan 0.000 0.513 248 E N 0.992 120.672 120.200 -0.866 0.000 2.107 248 E HA -0.146 4.206 4.350 0.003 0.000 0.191 248 E C 2.401 178.883 176.600 -0.198 0.000 0.982 248 E CA 0.905 56.967 56.400 -0.564 0.000 0.809 248 E CB -0.258 29.077 29.700 -0.609 0.000 0.756 248 E HN 0.602 nan 8.360 nan 0.000 0.459 249 A N 0.977 123.732 122.820 -0.108 0.000 1.940 249 A HA -0.215 4.107 4.320 0.003 0.000 0.219 249 A C 1.876 179.459 177.584 -0.002 0.000 1.176 249 A CA 1.475 53.512 52.037 0.000 0.000 0.631 249 A CB -0.364 18.725 19.000 0.148 0.000 0.814 249 A HN 0.323 nan 8.150 nan 0.000 0.446 250 Q N -1.540 118.263 119.800 0.006 0.000 2.280 250 Q HA 0.317 4.658 4.340 0.003 0.000 0.202 250 Q C 0.744 176.756 176.000 0.019 0.000 0.903 250 Q CA 0.228 56.044 55.803 0.022 0.000 0.948 250 Q CB 0.211 28.974 28.738 0.042 0.000 1.058 250 Q HN 0.871 nan 8.270 nan 0.000 0.493 251 G N 1.242 110.045 108.800 0.005 0.000 2.182 251 G HA2 -0.250 3.712 3.960 0.003 0.000 0.248 251 G HA3 -0.250 3.712 3.960 0.003 0.000 0.248 251 G C 0.305 175.230 174.900 0.042 0.000 1.042 251 G CA -0.061 45.045 45.100 0.010 0.000 0.775 251 G HN 0.403 nan 8.290 nan 0.000 0.501 252 L N -0.283 120.994 121.223 0.090 0.000 2.818 252 L HA 0.320 4.661 4.340 0.003 0.000 0.243 252 L C 1.114 178.116 176.870 0.218 0.000 1.185 252 L CA -0.411 54.517 54.840 0.147 0.000 0.988 252 L CB 0.366 42.538 42.059 0.188 0.000 1.292 252 L HN 0.285 nan 8.230 nan 0.000 0.519 253 E N 1.298 121.606 120.200 0.180 0.000 2.480 253 E HA 0.192 4.544 4.350 0.003 0.000 0.258 253 E C 1.268 177.935 176.600 0.111 0.000 0.984 253 E CA 1.114 57.633 56.400 0.198 0.000 0.930 253 E CB 0.414 30.173 29.700 0.099 0.000 0.936 253 E HN 0.351 nan 8.360 nan 0.000 0.466 254 G N 3.921 112.777 108.800 0.093 0.000 2.179 254 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 254 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 254 G C 0.697 175.583 174.900 -0.023 0.000 0.977 254 G CA 0.597 45.708 45.100 0.017 0.000 0.641 254 G HN 0.574 nan 8.290 nan 0.000 0.533 255 Q N -0.733 119.057 119.800 -0.016 0.000 2.280 255 Q HA 0.333 4.674 4.340 0.003 0.000 0.228 255 Q C 0.561 176.500 176.000 -0.103 0.000 0.857 255 Q CA -0.054 55.721 55.803 -0.046 0.000 0.939 255 Q CB 1.049 29.781 28.738 -0.010 0.000 1.114 255 Q HN 0.504 nan 8.270 nan 0.000 0.514 256 I N 2.148 122.623 120.570 -0.158 0.000 2.325 256 I HA 0.048 4.220 4.170 0.003 0.000 0.291 256 I C 0.772 176.681 176.117 -0.347 0.000 1.019 256 I CA 0.016 61.155 61.300 -0.267 0.000 1.302 256 I CB 0.938 38.663 38.000 -0.459 0.000 1.401 256 I HN 0.052 nan 8.210 nan 0.000 0.485 257 D N 5.656 125.796 120.400 -0.433 0.000 2.117 257 D HA -0.065 4.577 4.640 0.003 0.000 0.198 257 D C -0.152 175.492 176.300 -1.094 0.000 0.982 257 D CA 1.864 55.374 54.000 -0.817 0.000 0.828 257 D CB 0.232 40.386 40.800 -1.076 0.000 0.967 257 D HN 0.348 nan 8.370 nan 0.000 0.464 258 F N -0.283 119.555 119.950 -0.187 0.000 2.581 258 F HA 0.377 4.906 4.527 0.003 0.000 0.311 258 F C -0.381 175.261 175.800 -0.263 0.000 1.113 258 F CA -1.113 56.748 58.000 -0.231 0.000 0.935 258 F CB 1.899 40.820 39.000 -0.131 0.000 1.232 258 F HN -0.440 nan 8.300 nan 0.000 0.445 259 V N 3.612 123.440 119.914 -0.142 0.000 2.448 259 V HA 0.605 4.727 4.120 0.003 0.000 0.295 259 V C -0.719 175.263 176.094 -0.188 0.000 1.025 259 V CA -0.870 61.296 62.300 -0.223 0.000 0.859 259 V CB 1.925 33.533 31.823 -0.358 0.000 0.988 259 V HN 0.683 nan 8.190 nan 0.000 0.431 260 V N 4.816 124.591 119.914 -0.232 0.000 2.630 260 V HA 1.046 5.168 4.120 0.003 0.000 0.305 260 V C 0.293 176.038 176.094 -0.582 0.000 1.046 260 V CA 0.607 62.677 62.300 -0.385 0.000 0.934 260 V CB 1.541 33.168 31.823 -0.326 0.000 1.003 260 V HN 1.045 nan 8.190 nan 0.000 0.451 261 G N 2.795 110.895 108.800 -1.167 0.000 2.663 261 G HA2 0.617 4.578 3.960 0.003 0.000 0.299 261 G HA3 0.617 4.578 3.960 0.003 0.000 0.299 261 G C -1.025 173.190 174.900 -1.142 0.000 1.372 261 G CA 0.099 44.519 45.100 -1.134 0.000 0.781 261 G HN 0.981 nan 8.290 nan 0.000 0.491 262 T N -1.325 112.929 114.554 -0.501 0.000 2.901 262 T HA 0.550 4.902 4.350 0.003 0.000 0.293 262 T C -0.347 174.489 174.700 0.227 0.000 1.084 262 T CA -0.504 61.464 62.100 -0.220 0.000 1.008 262 T CB 1.133 69.896 68.868 -0.175 0.000 1.170 262 T HN 0.213 nan 8.240 nan 0.000 0.509 263 F N 1.459 121.490 119.950 0.134 0.000 2.776 263 F HA 0.202 4.730 4.527 0.002 0.000 0.300 263 F C 2.552 178.387 175.800 0.057 0.000 1.116 263 F CA 0.139 58.209 58.000 0.118 0.000 1.375 263 F CB -0.554 38.502 39.000 0.093 0.000 1.109 263 F HN 0.622 nan 8.300 nan 0.000 0.585 264 S N -1.785 114.027 115.700 0.187 0.000 2.558 264 S HA 0.081 4.553 4.470 0.003 0.000 0.217 264 S C 1.425 176.077 174.600 0.086 0.000 0.975 264 S CA 0.071 58.337 58.200 0.109 0.000 0.912 264 S CB 0.235 63.473 63.200 0.064 0.000 0.776 264 S HN 0.128 nan 8.310 nan 0.000 0.526 265 K N 1.623 122.081 120.400 0.096 0.000 3.623 265 K HA 0.429 4.750 4.320 0.003 0.000 0.187 265 K C 2.259 178.964 176.600 0.174 0.000 1.136 265 K CA 0.713 57.062 56.287 0.103 0.000 1.555 265 K CB -0.740 31.820 32.500 0.100 0.000 2.144 265 K HN 0.091 nan 8.250 nan 0.000 0.483 266 S N 0.431 116.319 115.700 0.313 0.000 2.399 266 S HA -0.092 4.379 4.470 0.003 0.000 0.231 266 S C 1.968 176.670 174.600 0.170 0.000 1.022 266 S CA 1.058 59.446 58.200 0.312 0.000 0.983 266 S CB -0.185 63.266 63.200 0.419 0.000 0.803 266 S HN 0.090 nan 8.310 nan 0.000 0.480 267 V N 0.313 120.314 119.914 0.145 0.000 2.453 267 V HA 0.103 4.225 4.120 0.003 0.000 0.247 267 V C 1.770 177.870 176.094 0.009 0.000 1.048 267 V CA 1.267 63.596 62.300 0.049 0.000 1.049 267 V CB -1.123 30.725 31.823 0.042 0.000 0.672 267 V HN 0.626 nan 8.190 nan 0.000 0.457 268 G N -0.375 108.453 108.800 0.047 0.000 2.141 268 G HA2 -0.172 3.790 3.960 0.003 0.000 0.195 268 G HA3 -0.172 3.790 3.960 0.003 0.000 0.195 268 G C 0.148 175.040 174.900 -0.013 0.000 1.012 268 G CA 0.496 45.599 45.100 0.005 0.000 0.696 268 G HN 0.717 nan 8.290 nan 0.000 0.508 269 T N -2.057 112.524 114.554 0.045 0.000 2.606 269 T HA 0.766 5.117 4.350 0.003 0.000 0.280 269 T C -0.246 174.534 174.700 0.134 0.000 1.074 269 T CA 0.866 62.997 62.100 0.052 0.000 1.140 269 T CB 1.208 70.082 68.868 0.010 0.000 1.631 269 T HN 1.556 nan 8.240 nan 0.000 0.464 270 V N -0.927 119.079 119.914 0.153 0.000 2.881 270 V HA 1.038 5.159 4.120 0.003 0.000 0.316 270 V C 0.351 176.598 176.094 0.256 0.000 1.070 270 V CA 0.112 62.506 62.300 0.158 0.000 0.976 270 V CB 0.563 32.435 31.823 0.082 0.000 1.038 270 V HN 1.772 nan 8.190 nan 0.000 0.446 271 G N 0.162 109.011 108.800 0.083 0.000 2.335 271 G HA2 0.546 4.508 3.960 0.003 0.000 0.592 271 G HA3 0.546 4.508 3.960 0.003 0.000 0.592 271 G C -0.493 174.138 174.900 -0.448 0.000 1.442 271 G CA -0.112 44.905 45.100 -0.139 0.000 0.976 271 G HN 1.773 nan 8.290 nan 0.000 0.652 272 G N -1.168 107.392 108.800 -0.400 0.000 2.730 272 G HA2 1.188 5.150 3.960 0.003 0.000 0.289 272 G HA3 1.188 5.150 3.960 0.003 0.000 0.289 272 G C -0.896 173.922 174.900 -0.136 0.000 1.341 272 G CA -0.052 44.840 45.100 -0.347 0.000 0.932 272 G HN 2.040 nan 8.290 nan 0.000 0.481 273 F N -2.100 117.775 119.950 -0.125 0.000 2.719 273 F HA 0.741 5.269 4.527 0.002 0.000 0.309 273 F C -1.540 174.303 175.800 0.072 0.000 1.138 273 F CA -1.442 56.605 58.000 0.079 0.000 0.943 273 F CB 1.398 40.410 39.000 0.020 0.000 1.304 273 F HN 0.484 nan 8.300 nan 0.000 0.445 274 V N 2.455 122.648 119.914 0.466 0.000 2.638 274 V HA 0.784 4.906 4.120 0.003 0.000 0.306 274 V C -0.625 175.715 176.094 0.409 0.000 1.052 274 V CA -0.569 61.936 62.300 0.342 0.000 0.885 274 V CB 1.641 33.693 31.823 0.382 0.000 0.999 274 V HN 1.083 nan 8.190 nan 0.000 0.424 275 V N 1.215 121.184 119.914 0.091 0.000 2.960 275 V HA 1.047 5.169 4.120 0.003 0.000 0.315 275 V C -0.377 175.445 176.094 -0.452 0.000 1.087 275 V CA -0.468 61.745 62.300 -0.145 0.000 0.982 275 V CB 1.942 33.705 31.823 -0.101 0.000 1.039 275 V HN 1.061 nan 8.190 nan 0.000 0.437 276 S N 1.198 116.543 115.700 -0.592 0.000 2.586 276 S HA 0.427 4.899 4.470 0.003 0.000 0.277 276 S C -0.554 173.846 174.600 -0.334 0.000 1.131 276 S CA -0.542 57.303 58.200 -0.592 0.000 0.848 276 S CB 1.813 64.411 63.200 -1.004 0.000 1.091 276 S HN 0.870 nan 8.310 nan 0.000 0.453 277 N N 1.477 120.058 118.700 -0.198 0.000 2.230 277 N HA 0.067 4.809 4.740 0.003 0.000 0.202 277 N C -0.151 175.342 175.510 -0.028 0.000 1.119 277 N CA -0.054 52.946 53.050 -0.083 0.000 0.851 277 N CB -0.095 38.348 38.487 -0.073 0.000 0.990 277 N HN 0.656 nan 8.380 nan 0.000 0.497 278 H N 2.911 121.933 119.070 -0.081 0.000 2.928 278 H HA 0.035 4.592 4.556 0.002 0.000 0.338 278 H C -1.321 174.073 175.328 0.110 0.000 1.047 278 H CA -0.593 55.472 56.048 0.027 0.000 1.435 278 H CB 1.493 31.324 29.762 0.115 0.000 1.428 278 H HN 0.038 nan 8.280 nan 0.000 0.590 279 P HA -0.050 nan 4.420 nan 0.000 0.223 279 P C 0.442 177.878 177.300 0.226 0.000 1.151 279 P CA 1.153 64.303 63.100 0.084 0.000 0.787 279 P CB 0.360 32.039 31.700 -0.035 0.000 0.788 280 K N -1.676 119.000 120.400 0.460 0.000 2.404 280 K HA 0.076 4.398 4.320 0.003 0.000 0.194 280 K C 1.547 178.292 176.600 0.241 0.000 1.023 280 K CA -0.170 56.301 56.287 0.306 0.000 1.094 280 K CB -0.408 32.257 32.500 0.276 0.000 0.841 280 K HN -0.013 nan 8.250 nan 0.000 0.523 281 F N 2.988 123.050 119.950 0.187 0.000 2.161 281 F HA -0.204 4.325 4.527 0.003 0.000 0.300 281 F C 1.844 177.658 175.800 0.022 0.000 1.089 281 F CA 1.601 59.668 58.000 0.111 0.000 1.282 281 F CB 0.184 39.287 39.000 0.171 0.000 1.010 281 F HN 0.007 nan 8.300 nan 0.000 0.485 282 E N 0.342 120.505 120.200 -0.061 0.000 2.265 282 E HA -0.147 4.205 4.350 0.003 0.000 0.196 282 E C 2.322 178.779 176.600 -0.238 0.000 0.996 282 E CA 0.880 57.162 56.400 -0.196 0.000 0.832 282 E CB -0.563 29.113 29.700 -0.039 0.000 0.756 282 E HN 0.512 nan 8.360 nan 0.000 0.491 283 A N 0.921 123.646 122.820 -0.159 0.000 2.121 283 A HA -0.087 4.235 4.320 0.003 0.000 0.218 283 A C 2.489 179.948 177.584 -0.209 0.000 1.154 283 A CA 0.671 52.624 52.037 -0.139 0.000 0.679 283 A CB -0.390 18.571 19.000 -0.064 0.000 0.795 283 A HN 0.111 nan 8.150 nan 0.000 0.458 284 V N 0.209 119.928 119.914 -0.326 0.000 2.392 284 V HA -0.311 3.810 4.120 0.003 0.000 0.249 284 V C 2.556 178.427 176.094 -0.371 0.000 1.059 284 V CA 2.229 64.319 62.300 -0.350 0.000 1.051 284 V CB -0.806 30.722 31.823 -0.492 0.000 0.658 284 V HN 0.585 nan 8.190 nan 0.000 0.455 285 R N -0.256 119.934 120.500 -0.517 0.000 2.139 285 R HA -0.171 4.171 4.340 0.003 0.000 0.243 285 R C 2.124 178.284 176.300 -0.233 0.000 1.145 285 R CA 1.458 57.194 56.100 -0.608 0.000 0.976 285 R CB -0.428 29.532 30.300 -0.567 0.000 0.866 285 R HN 0.457 nan 8.270 nan 0.000 0.449 286 L N -0.835 120.287 121.223 -0.169 0.000 2.313 286 L HA 0.019 4.361 4.340 0.003 0.000 0.214 286 L C 2.097 178.933 176.870 -0.057 0.000 1.119 286 L CA 0.768 55.555 54.840 -0.087 0.000 0.809 286 L CB -0.138 41.878 42.059 -0.072 0.000 0.933 286 L HN 0.200 nan 8.230 nan 0.000 0.449 287 A N -1.844 120.936 122.820 -0.066 0.000 2.358 287 A HA 0.061 4.383 4.320 0.003 0.000 0.223 287 A C 0.792 178.385 177.584 0.015 0.000 1.218 287 A CA -0.224 51.800 52.037 -0.022 0.000 0.942 287 A CB -0.071 18.906 19.000 -0.038 0.000 1.005 287 A HN 0.363 nan 8.150 nan 0.000 0.514 288 C N 1.512 120.815 119.300 0.006 0.000 2.322 288 C HA 0.447 4.908 4.460 0.003 0.000 0.343 288 C C 1.808 176.902 174.990 0.173 0.000 1.190 288 C CA -0.478 58.589 59.018 0.080 0.000 1.704 288 C CB -1.259 26.525 27.740 0.074 0.000 2.293 288 C HN 0.673 nan 8.230 nan 0.000 0.523 289 R N 3.776 124.402 120.500 0.209 0.000 2.081 289 R HA -0.056 4.285 4.340 0.003 0.000 0.235 289 R C -0.809 175.700 176.300 0.348 0.000 1.131 289 R CA 1.756 58.068 56.100 0.353 0.000 0.960 289 R CB -0.836 29.656 30.300 0.320 0.000 0.856 289 R HN 0.593 nan 8.270 nan 0.000 0.436 290 P HA -0.135 nan 4.420 nan 0.000 0.230 290 P C 0.398 177.881 177.300 0.305 0.000 1.158 290 P CA 0.958 64.226 63.100 0.280 0.000 0.769 290 P CB 0.002 31.852 31.700 0.250 0.000 0.807 291 Y N -0.114 120.266 120.300 0.134 0.000 2.301 291 Y HA 0.043 4.595 4.550 0.003 0.000 0.295 291 Y C 1.973 177.774 175.900 -0.165 0.000 1.119 291 Y CA 1.123 59.145 58.100 -0.129 0.000 1.162 291 Y CB -0.467 37.780 38.460 -0.355 0.000 1.046 291 Y HN -0.227 nan 8.280 nan 0.000 0.538 292 I N -1.000 119.508 120.570 -0.104 0.000 2.277 292 I HA -0.207 3.965 4.170 0.003 0.000 0.243 292 I C 0.462 176.253 176.117 -0.544 0.000 1.094 292 I CA 1.051 62.088 61.300 -0.438 0.000 1.393 292 I CB -0.181 37.408 38.000 -0.685 0.000 1.078 292 I HN 0.026 nan 8.210 nan 0.000 0.417 293 F N 0.490 120.420 119.950 -0.033 0.000 2.986 293 F HA 0.313 4.841 4.527 0.002 0.000 0.297 293 F C 0.460 176.241 175.800 -0.031 0.000 1.210 293 F CA -0.009 57.975 58.000 -0.026 0.000 1.346 293 F CB 0.184 39.184 39.000 0.001 0.000 1.007 293 F HN -0.188 nan 8.300 nan 0.000 0.512 294 T N -0.114 114.451 114.554 0.018 0.000 2.868 294 T HA 0.750 5.102 4.350 0.003 0.000 0.306 294 T C -0.715 173.938 174.700 -0.078 0.000 1.224 294 T CA -0.647 61.454 62.100 0.002 0.000 1.012 294 T CB 1.215 70.100 68.868 0.028 0.000 1.221 294 T HN 0.148 nan 8.240 nan 0.000 0.499 295 A N 2.359 125.148 122.820 -0.051 0.000 2.445 295 A HA 0.585 4.906 4.320 0.003 0.000 0.242 295 A C 0.834 178.352 177.584 -0.112 0.000 1.075 295 A CA 0.049 52.037 52.037 -0.081 0.000 0.777 295 A CB -0.193 18.779 19.000 -0.046 0.000 1.013 295 A HN 1.193 nan 8.150 nan 0.000 0.493 296 S N 2.027 117.628 115.700 -0.164 0.000 2.614 296 S HA 0.496 4.968 4.470 0.003 0.000 0.265 296 S C 0.092 174.679 174.600 -0.021 0.000 1.303 296 S CA -0.630 57.487 58.200 -0.139 0.000 1.000 296 S CB 0.136 63.142 63.200 -0.323 0.000 0.935 296 S HN 0.548 nan 8.310 nan 0.000 0.551 297 L N 1.881 123.169 121.223 0.108 0.000 2.461 297 L HA 0.314 4.656 4.340 0.003 0.000 0.272 297 L C -2.077 174.783 176.870 -0.016 0.000 1.197 297 L CA -1.920 52.947 54.840 0.045 0.000 0.836 297 L CB -0.104 41.979 42.059 0.039 0.000 1.105 297 L HN 0.497 nan 8.230 nan 0.000 0.477 298 P HA 0.053 nan 4.420 nan 0.000 0.269 298 P C -2.105 175.086 177.300 -0.181 0.000 1.215 298 P CA -1.052 61.967 63.100 -0.135 0.000 0.780 298 P CB 0.116 31.770 31.700 -0.076 0.000 0.898 299 P HA -0.248 nan 4.420 nan 0.000 0.216 299 P C 1.636 178.866 177.300 -0.117 0.000 1.153 299 P CA 2.092 65.100 63.100 -0.152 0.000 0.858 299 P CB -0.348 31.393 31.700 0.068 0.000 0.789 300 S N -1.394 114.274 115.700 -0.052 0.000 2.399 300 S HA -0.120 4.352 4.470 0.003 0.000 0.231 300 S C 1.990 176.540 174.600 -0.084 0.000 1.022 300 S CA 1.431 59.605 58.200 -0.044 0.000 0.983 300 S CB -1.626 61.564 63.200 -0.017 0.000 0.803 300 S HN -0.047 nan 8.310 nan 0.000 0.480 301 V N 2.415 122.272 119.914 -0.094 0.000 2.307 301 V HA -0.125 3.997 4.120 0.003 0.000 0.245 301 V C 2.814 178.824 176.094 -0.140 0.000 1.045 301 V CA 1.676 63.925 62.300 -0.084 0.000 1.024 301 V CB -0.708 31.096 31.823 -0.032 0.000 0.651 301 V HN 0.668 nan 8.190 nan 0.000 0.449 302 V N -1.309 118.477 119.914 -0.213 0.000 2.667 302 V HA 0.026 4.148 4.120 0.003 0.000 0.252 302 V C 2.389 178.324 176.094 -0.264 0.000 1.065 302 V CA 1.495 63.626 62.300 -0.282 0.000 1.083 302 V CB -1.148 30.384 31.823 -0.485 0.000 0.692 302 V HN 0.366 nan 8.190 nan 0.000 0.468 303 A N 2.129 124.825 122.820 -0.206 0.000 1.897 303 A HA -0.112 4.209 4.320 0.003 0.000 0.215 303 A C 2.515 180.016 177.584 -0.140 0.000 1.181 303 A CA 2.442 54.391 52.037 -0.147 0.000 0.620 303 A CB -1.173 17.781 19.000 -0.076 0.000 0.821 303 A HN 0.715 nan 8.150 nan 0.000 0.443 304 T N -1.921 112.548 114.554 -0.142 0.000 2.777 304 T HA 0.061 4.413 4.350 0.003 0.000 0.266 304 T C 2.004 176.581 174.700 -0.206 0.000 1.040 304 T CA 1.665 63.681 62.100 -0.140 0.000 1.141 304 T CB -0.690 68.107 68.868 -0.120 0.000 0.868 304 T HN 0.535 nan 8.240 nan 0.000 0.444 305 A N 1.868 124.503 122.820 -0.308 0.000 1.883 305 A HA -0.078 4.243 4.320 0.003 0.000 0.217 305 A C 2.664 179.990 177.584 -0.431 0.000 1.186 305 A CA 2.390 54.104 52.037 -0.539 0.000 0.624 305 A CB -1.675 16.698 19.000 -1.046 0.000 0.822 305 A HN 0.556 nan 8.150 nan 0.000 0.444 306 T N -0.127 114.231 114.554 -0.327 0.000 2.635 306 T HA -0.164 4.187 4.350 0.003 0.000 0.267 306 T C 2.028 176.636 174.700 -0.153 0.000 1.040 306 T CA 2.158 64.125 62.100 -0.222 0.000 1.156 306 T CB -0.703 68.060 68.868 -0.175 0.000 0.863 306 T HN 0.575 nan 8.240 nan 0.000 0.430 307 T N 1.309 115.786 114.554 -0.128 0.000 2.746 307 T HA -0.107 4.245 4.350 0.003 0.000 0.267 307 T C 2.337 176.992 174.700 -0.076 0.000 1.039 307 T CA 1.488 63.540 62.100 -0.080 0.000 1.142 307 T CB -0.476 68.355 68.868 -0.063 0.000 0.866 307 T HN 0.383 nan 8.240 nan 0.000 0.444 308 S N 0.662 116.298 115.700 -0.108 0.000 2.348 308 S HA -0.055 4.417 4.470 0.003 0.000 0.221 308 S C 2.080 176.637 174.600 -0.071 0.000 1.033 308 S CA 0.955 59.104 58.200 -0.084 0.000 1.010 308 S CB -0.544 62.592 63.200 -0.107 0.000 0.891 308 S HN 0.452 nan 8.310 nan 0.000 0.442 309 I N 1.294 121.780 120.570 -0.140 0.000 2.151 309 I HA -0.246 3.926 4.170 0.003 0.000 0.243 309 I C 2.871 179.015 176.117 0.046 0.000 1.080 309 I CA 1.544 62.764 61.300 -0.133 0.000 1.339 309 I CB -0.342 37.516 38.000 -0.237 0.000 1.039 309 I HN 0.291 nan 8.210 nan 0.000 0.409 310 R N 0.646 121.154 120.500 0.013 0.000 2.075 310 R HA -0.132 4.210 4.340 0.003 0.000 0.232 310 R C 2.299 178.622 176.300 0.038 0.000 1.126 310 R CA 1.135 57.261 56.100 0.042 0.000 0.963 310 R CB -0.266 30.036 30.300 0.004 0.000 0.858 310 R HN 0.380 nan 8.270 nan 0.000 0.435 311 K N 0.746 121.156 120.400 0.017 0.000 2.097 311 K HA -0.089 4.233 4.320 0.003 0.000 0.206 311 K C 2.059 178.676 176.600 0.029 0.000 1.049 311 K CA 1.000 57.292 56.287 0.008 0.000 0.933 311 K CB -0.133 32.367 32.500 0.001 0.000 0.717 311 K HN 0.168 nan 8.250 nan 0.000 0.442 312 L N 0.660 121.940 121.223 0.095 0.000 2.265 312 L HA -0.134 4.208 4.340 0.003 0.000 0.215 312 L C 2.324 179.312 176.870 0.198 0.000 1.117 312 L CA 0.745 55.698 54.840 0.189 0.000 0.782 312 L CB -0.317 41.908 42.059 0.277 0.000 0.914 312 L HN 0.270 nan 8.230 nan 0.000 0.441 313 M N -0.772 118.896 119.600 0.113 0.000 2.213 313 M HA -0.119 4.362 4.480 0.003 0.000 0.263 313 M C 1.329 177.528 176.300 -0.169 0.000 1.062 313 M CA 1.929 57.157 55.300 -0.119 0.000 1.105 313 M CB -0.361 32.171 32.600 -0.114 0.000 1.385 313 M HN 0.346 nan 8.290 nan 0.000 0.417 314 T N -3.192 111.244 114.554 -0.196 0.000 3.415 314 T HA 0.558 4.910 4.350 0.003 0.000 0.282 314 T C 0.213 174.583 174.700 -0.551 0.000 1.007 314 T CA -0.444 61.387 62.100 -0.449 0.000 0.958 314 T CB 0.193 68.916 68.868 -0.242 0.000 1.171 314 T HN 0.182 nan 8.240 nan 0.000 0.500 315 A N 1.207 123.828 122.820 -0.332 0.000 3.202 315 A HA 0.346 4.667 4.320 0.003 0.000 0.258 315 A C 1.332 178.874 177.584 -0.070 0.000 1.572 315 A CA -0.521 51.431 52.037 -0.141 0.000 1.241 315 A CB -0.663 18.336 19.000 -0.002 0.000 1.127 315 A HN 0.608 nan 8.150 nan 0.000 0.648 316 H N 0.196 119.299 119.070 0.054 0.000 2.326 316 H HA -0.142 4.415 4.556 0.003 0.000 0.301 316 H C 1.858 177.222 175.328 0.061 0.000 1.081 316 H CA 1.788 57.870 56.048 0.056 0.000 1.334 316 H CB -0.156 29.626 29.762 0.034 0.000 1.385 316 H HN 0.815 nan 8.280 nan 0.000 0.504 317 E N 1.450 121.746 120.200 0.160 0.000 2.070 317 E HA -0.201 4.151 4.350 0.003 0.000 0.197 317 E C 1.974 178.628 176.600 0.089 0.000 1.004 317 E CA 1.300 57.764 56.400 0.105 0.000 0.805 317 E CB 0.128 29.871 29.700 0.072 0.000 0.744 317 E HN 0.369 nan 8.360 nan 0.000 0.451 318 K N 0.128 120.573 120.400 0.075 0.000 2.009 318 K HA -0.198 4.124 4.320 0.003 0.000 0.210 318 K C 2.445 179.085 176.600 0.067 0.000 1.049 318 K CA 1.599 57.921 56.287 0.058 0.000 0.929 318 K CB -0.248 32.281 32.500 0.049 0.000 0.714 318 K HN 0.043 nan 8.250 nan 0.000 0.440 319 R N 1.177 121.749 120.500 0.120 0.000 2.091 319 R HA -0.176 4.165 4.340 0.003 0.000 0.238 319 R C 1.878 178.311 176.300 0.222 0.000 1.136 319 R CA 1.622 57.830 56.100 0.180 0.000 0.959 319 R CB 0.009 30.475 30.300 0.277 0.000 0.856 319 R HN 0.133 nan 8.270 nan 0.000 0.437 320 E N 0.332 120.647 120.200 0.192 0.000 2.077 320 E HA -0.217 4.135 4.350 0.003 0.000 0.193 320 E C 2.031 178.719 176.600 0.146 0.000 0.989 320 E CA 1.084 57.590 56.400 0.176 0.000 0.800 320 E CB -0.216 29.555 29.700 0.119 0.000 0.746 320 E HN 0.368 nan 8.360 nan 0.000 0.452 321 R N 0.333 120.891 120.500 0.097 0.000 2.092 321 R HA -0.100 4.242 4.340 0.003 0.000 0.231 321 R C 2.418 178.742 176.300 0.040 0.000 1.119 321 R CA 0.563 56.704 56.100 0.068 0.000 0.970 321 R CB -0.228 30.104 30.300 0.052 0.000 0.864 321 R HN 0.074 nan 8.270 nan 0.000 0.440 322 L N -0.154 121.057 121.223 -0.020 0.000 1.989 322 L HA -0.152 4.190 4.340 0.003 0.000 0.211 322 L C 1.544 178.305 176.870 -0.182 0.000 1.071 322 L CA 1.899 56.635 54.840 -0.174 0.000 0.749 322 L CB -0.722 41.092 42.059 -0.409 0.000 0.890 322 L HN 0.244 nan 8.230 nan 0.000 0.431 323 W N -0.826 120.448 121.300 -0.043 0.000 2.388 323 W HA -0.150 4.512 4.660 0.004 0.000 0.294 323 W C 3.092 179.603 176.519 -0.013 0.000 1.212 323 W CA 1.469 58.794 57.345 -0.034 0.000 1.271 323 W CB -0.639 28.795 29.460 -0.044 0.000 1.126 323 W HN 0.280 nan 8.180 nan 0.000 0.535 324 S N 0.592 116.423 115.700 0.218 0.000 2.370 324 S HA -0.228 4.243 4.470 0.003 0.000 0.226 324 S C 1.772 176.429 174.600 0.095 0.000 1.033 324 S CA 1.938 60.219 58.200 0.134 0.000 1.011 324 S CB -0.489 62.770 63.200 0.099 0.000 0.852 324 S HN 0.207 nan 8.310 nan 0.000 0.457 325 N N 1.850 120.589 118.700 0.066 0.000 2.106 325 N HA 0.034 4.775 4.740 0.003 0.000 0.188 325 N C 1.997 177.523 175.510 0.027 0.000 1.029 325 N CA 1.430 54.502 53.050 0.036 0.000 0.848 325 N CB -1.072 37.436 38.487 0.035 0.000 1.007 325 N HN 0.536 nan 8.380 nan 0.000 0.423 326 A N 1.674 124.507 122.820 0.022 0.000 1.883 326 A HA -0.135 4.187 4.320 0.003 0.000 0.217 326 A C 2.259 179.915 177.584 0.121 0.000 1.186 326 A CA 1.319 53.380 52.037 0.040 0.000 0.624 326 A CB -0.458 18.521 19.000 -0.035 0.000 0.822 326 A HN 0.252 nan 8.150 nan 0.000 0.444 327 R N -0.612 119.980 120.500 0.153 0.000 2.081 327 R HA -0.063 4.279 4.340 0.003 0.000 0.235 327 R C 2.514 178.890 176.300 0.125 0.000 1.131 327 R CA 1.180 57.371 56.100 0.152 0.000 0.960 327 R CB -0.494 29.890 30.300 0.141 0.000 0.856 327 R HN 0.519 nan 8.270 nan 0.000 0.436 328 A N 1.350 124.222 122.820 0.087 0.000 1.877 328 A HA -0.171 4.151 4.320 0.003 0.000 0.216 328 A C 2.112 179.719 177.584 0.037 0.000 1.186 328 A CA 1.159 53.231 52.037 0.057 0.000 0.620 328 A CB -0.512 18.512 19.000 0.040 0.000 0.822 328 A HN 0.237 nan 8.150 nan 0.000 0.443 329 L N -0.970 120.264 121.223 0.018 0.000 2.027 329 L HA -0.173 4.169 4.340 0.003 0.000 0.206 329 L C 2.456 179.307 176.870 -0.031 0.000 1.074 329 L CA 2.626 57.441 54.840 -0.042 0.000 0.745 329 L CB -0.756 41.256 42.059 -0.078 0.000 0.898 329 L HN 0.624 nan 8.230 nan 0.000 0.433 330 H N -0.601 118.447 119.070 -0.037 0.000 2.270 330 H HA -0.132 4.426 4.556 0.002 0.000 0.299 330 H C 1.927 177.257 175.328 0.003 0.000 1.077 330 H CA 1.922 57.962 56.048 -0.014 0.000 1.294 330 H CB -0.349 29.438 29.762 0.042 0.000 1.371 330 H HN 0.476 nan 8.280 nan 0.000 0.491 331 G N -0.458 108.449 108.800 0.178 0.000 2.440 331 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 331 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 331 G C 1.961 176.884 174.900 0.039 0.000 1.154 331 G CA 0.866 46.038 45.100 0.119 0.000 0.767 331 G HN 0.553 nan 8.290 nan 0.000 0.552 332 G N 0.674 109.487 108.800 0.022 0.000 2.402 332 G HA2 -0.107 3.854 3.960 0.003 0.000 0.216 332 G HA3 -0.107 3.854 3.960 0.003 0.000 0.216 332 G C 1.816 176.723 174.900 0.012 0.000 1.162 332 G CA 0.672 45.782 45.100 0.016 0.000 0.777 332 G HN 0.418 nan 8.290 nan 0.000 0.539 333 L N 0.028 121.216 121.223 -0.059 0.000 2.056 333 L HA -0.005 4.336 4.340 0.003 0.000 0.207 333 L C 2.809 179.723 176.870 0.074 0.000 1.078 333 L CA 1.379 56.196 54.840 -0.039 0.000 0.749 333 L CB -0.295 41.560 42.059 -0.339 0.000 0.901 333 L HN 0.218 nan 8.230 nan 0.000 0.433 334 K N 0.486 120.854 120.400 -0.054 0.000 2.057 334 K HA -0.195 4.126 4.320 0.003 0.000 0.207 334 K C 2.141 178.755 176.600 0.023 0.000 1.049 334 K CA 1.362 57.633 56.287 -0.027 0.000 0.931 334 K CB -0.086 32.367 32.500 -0.078 0.000 0.714 334 K HN 0.257 nan 8.250 nan 0.000 0.440 335 A N 1.139 123.975 122.820 0.027 0.000 1.940 335 A HA -0.172 4.149 4.320 0.003 0.000 0.219 335 A C 2.054 179.651 177.584 0.022 0.000 1.176 335 A CA 1.777 53.831 52.037 0.028 0.000 0.631 335 A CB -0.473 18.546 19.000 0.032 0.000 0.814 335 A HN 0.382 nan 8.150 nan 0.000 0.446 336 M N -1.740 117.887 119.600 0.044 0.000 2.476 336 M HA 0.092 4.573 4.480 0.003 0.000 0.262 336 M C 1.426 177.661 176.300 -0.109 0.000 1.079 336 M CA 1.066 56.368 55.300 0.003 0.000 1.104 336 M CB 0.069 32.721 32.600 0.086 0.000 1.409 336 M HN 0.676 nan 8.290 nan 0.000 0.467 337 G N -0.207 108.549 108.800 -0.073 0.000 2.168 337 G HA2 -0.196 3.765 3.960 0.003 0.000 0.197 337 G HA3 -0.196 3.765 3.960 0.003 0.000 0.197 337 G C -0.132 174.683 174.900 -0.140 0.000 0.997 337 G CA -0.803 44.229 45.100 -0.114 0.000 0.658 337 G HN 0.288 nan 8.290 nan 0.000 0.513 338 F N 1.430 121.374 119.950 -0.010 0.000 2.518 338 F HA 0.440 4.968 4.527 0.002 0.000 0.359 338 F C 1.337 177.126 175.800 -0.018 0.000 1.118 338 F CA -0.150 57.847 58.000 -0.005 0.000 1.287 338 F CB 0.648 39.631 39.000 -0.029 0.000 1.132 338 F HN 0.052 nan 8.300 nan 0.000 0.587 339 R N 4.653 125.275 120.500 0.204 0.000 2.267 339 R HA 0.408 4.750 4.340 0.003 0.000 0.319 339 R C -1.130 175.236 176.300 0.111 0.000 1.067 339 R CA -0.286 55.888 56.100 0.124 0.000 0.936 339 R CB 0.187 30.552 30.300 0.110 0.000 1.006 339 R HN 0.691 nan 8.270 nan 0.000 0.452 340 L N 2.933 124.192 121.223 0.059 0.000 2.334 340 L HA 0.365 4.706 4.340 0.003 0.000 0.270 340 L C 1.718 178.638 176.870 0.083 0.000 1.018 340 L CA -0.655 54.204 54.840 0.031 0.000 0.811 340 L CB 1.687 43.693 42.059 -0.088 0.000 1.271 340 L HN 0.853 nan 8.230 nan 0.000 0.443 341 G N 0.341 109.201 108.800 0.100 0.000 2.448 341 G HA2 -0.120 3.842 3.960 0.003 0.000 0.219 341 G HA3 -0.120 3.842 3.960 0.003 0.000 0.219 341 G C 0.571 175.558 174.900 0.146 0.000 1.127 341 G CA 0.989 46.159 45.100 0.117 0.000 0.766 341 G HN 0.638 nan 8.290 nan 0.000 0.552 342 T N -3.056 111.621 114.554 0.205 0.000 2.893 342 T HA 0.555 4.906 4.350 0.003 0.000 0.291 342 T C 0.416 175.285 174.700 0.281 0.000 1.028 342 T CA -0.542 61.694 62.100 0.228 0.000 0.995 342 T CB 2.745 71.754 68.868 0.235 0.000 1.051 342 T HN -0.066 nan 8.240 nan 0.000 0.470 343 E N 1.698 122.017 120.200 0.198 0.000 2.107 343 E HA 0.056 4.407 4.350 0.003 0.000 0.191 343 E C 0.971 177.719 176.600 0.247 0.000 0.982 343 E CA 1.205 57.719 56.400 0.190 0.000 0.809 343 E CB -0.078 29.693 29.700 0.119 0.000 0.756 343 E HN 0.925 nan 8.360 nan 0.000 0.459 344 T N -3.119 111.521 114.554 0.143 0.000 2.926 344 T HA 0.323 4.674 4.350 0.003 0.000 0.289 344 T C -0.228 174.286 174.700 -0.308 0.000 1.054 344 T CA -0.793 61.310 62.100 0.005 0.000 1.015 344 T CB 1.321 70.199 68.868 0.017 0.000 1.167 344 T HN 0.060 nan 8.240 nan 0.000 0.526 345 C N 2.443 121.479 119.300 -0.440 0.000 2.311 345 C HA 0.354 4.816 4.460 0.003 0.000 0.357 345 C C 0.555 175.566 174.990 0.036 0.000 1.086 345 C CA -0.325 58.420 59.018 -0.455 0.000 1.486 345 C CB -2.320 25.283 27.740 -0.227 0.000 1.974 345 C HN 0.816 nan 8.230 nan 0.000 0.508 346 D N 1.933 122.407 120.400 0.124 0.000 2.379 346 D HA 0.130 4.771 4.640 0.003 0.000 0.208 346 D C 0.861 177.527 176.300 0.610 0.000 1.065 346 D CA 0.714 54.901 54.000 0.311 0.000 0.848 346 D CB 0.592 41.523 40.800 0.219 0.000 0.949 346 D HN 0.724 nan 8.370 nan 0.000 0.509 347 S N -1.348 114.651 115.700 0.499 0.000 2.703 347 S HA 0.586 5.058 4.470 0.003 0.000 0.273 347 S C 0.129 174.757 174.600 0.047 0.000 1.178 347 S CA -0.312 58.144 58.200 0.426 0.000 0.838 347 S CB 1.297 64.712 63.200 0.359 0.000 1.178 347 S HN -0.137 nan 8.310 nan 0.000 0.494 348 A N -0.060 122.732 122.820 -0.047 0.000 2.251 348 A HA 0.499 4.820 4.320 0.003 0.000 0.209 348 A C 0.392 178.090 177.584 0.191 0.000 1.187 348 A CA -0.058 51.913 52.037 -0.110 0.000 0.823 348 A CB -0.814 17.970 19.000 -0.360 0.000 0.846 348 A HN 0.646 nan 8.150 nan 0.000 0.486 349 I N 0.900 121.614 120.570 0.240 0.000 2.336 349 I HA 0.310 4.482 4.170 0.003 0.000 0.292 349 I C -0.974 175.266 176.117 0.206 0.000 0.991 349 I CA -0.659 60.803 61.300 0.270 0.000 1.227 349 I CB 2.006 40.172 38.000 0.277 0.000 1.366 349 I HN -0.144 nan 8.210 nan 0.000 0.466 350 V N 5.772 125.787 119.914 0.168 0.000 2.378 350 V HA 0.592 4.713 4.120 0.003 0.000 0.288 350 V C 0.182 176.324 176.094 0.080 0.000 1.016 350 V CA -0.637 61.747 62.300 0.141 0.000 0.840 350 V CB 1.448 33.311 31.823 0.066 0.000 0.994 350 V HN 0.810 nan 8.190 nan 0.000 0.431 351 A N 5.020 127.894 122.820 0.091 0.000 2.249 351 A HA 0.771 5.093 4.320 0.003 0.000 0.314 351 A C -0.457 177.149 177.584 0.036 0.000 1.290 351 A CA -0.468 51.614 52.037 0.074 0.000 0.893 351 A CB 0.945 20.004 19.000 0.097 0.000 1.165 351 A HN 0.673 nan 8.150 nan 0.000 0.530 352 V N 4.472 124.398 119.914 0.019 0.000 2.432 352 V HA 0.293 4.415 4.120 0.003 0.000 0.275 352 V C 0.239 176.399 176.094 0.111 0.000 1.043 352 V CA 0.053 62.367 62.300 0.022 0.000 0.925 352 V CB 0.968 32.753 31.823 -0.063 0.000 0.985 352 V HN 0.915 nan 8.190 nan 0.000 0.466 353 M N 6.402 126.085 119.600 0.138 0.000 2.180 353 M HA 0.547 5.029 4.480 0.003 0.000 0.350 353 M C -0.838 175.577 176.300 0.192 0.000 1.125 353 M CA -0.132 55.260 55.300 0.154 0.000 1.031 353 M CB 1.266 33.942 32.600 0.126 0.000 1.623 353 M HN 0.428 nan 8.290 nan 0.000 0.451 354 L N 1.878 123.231 121.223 0.216 0.000 2.313 354 L HA 0.391 4.732 4.340 0.003 0.000 0.268 354 L C 1.114 178.100 176.870 0.193 0.000 1.010 354 L CA -0.573 54.384 54.840 0.194 0.000 0.814 354 L CB 1.772 43.933 42.059 0.171 0.000 1.304 354 L HN 0.719 nan 8.230 nan 0.000 0.441 355 E N 0.255 120.507 120.200 0.087 0.000 2.076 355 E HA -0.091 4.261 4.350 0.003 0.000 0.190 355 E C -0.716 175.820 176.600 -0.106 0.000 0.979 355 E CA 0.976 57.407 56.400 0.051 0.000 0.807 355 E CB 0.218 29.927 29.700 0.014 0.000 0.761 355 E HN 0.726 nan 8.360 nan 0.000 0.454 356 D N -1.954 118.220 120.400 -0.376 0.000 2.579 356 D HA -0.034 4.608 4.640 0.003 0.000 0.257 356 D C 0.607 176.295 176.300 -1.019 0.000 1.176 356 D CA -0.687 52.767 54.000 -0.909 0.000 0.914 356 D CB 0.400 40.937 40.800 -0.439 0.000 1.431 356 D HN -0.129 nan 8.370 nan 0.000 0.454 357 Q N -0.023 119.091 119.800 -1.144 0.000 2.124 357 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 357 Q C 1.491 177.366 176.000 -0.208 0.000 0.977 357 Q CA 1.538 57.057 55.803 -0.473 0.000 0.850 357 Q CB -0.216 28.431 28.738 -0.152 0.000 0.901 357 Q HN 0.722 nan 8.270 nan 0.000 0.429 358 E N 1.086 121.168 120.200 -0.196 0.000 2.051 358 E HA -0.284 4.067 4.350 0.003 0.000 0.192 358 E C 2.239 178.797 176.600 -0.069 0.000 0.991 358 E CA 1.341 57.680 56.400 -0.101 0.000 0.799 358 E CB -0.035 29.613 29.700 -0.086 0.000 0.748 358 E HN 0.539 nan 8.360 nan 0.000 0.449 359 Q N -0.105 119.639 119.800 -0.094 0.000 2.061 359 Q HA -0.208 4.133 4.340 0.003 0.000 0.204 359 Q C 2.123 178.133 176.000 0.017 0.000 0.984 359 Q CA 1.661 57.445 55.803 -0.032 0.000 0.846 359 Q CB -0.233 28.484 28.738 -0.036 0.000 0.902 359 Q HN 0.401 nan 8.270 nan 0.000 0.421 360 A N 0.699 123.524 122.820 0.008 0.000 1.873 360 A HA -0.231 4.090 4.320 0.003 0.000 0.218 360 A C 2.258 179.897 177.584 0.092 0.000 1.193 360 A CA 2.022 54.101 52.037 0.071 0.000 0.629 360 A CB -1.176 17.877 19.000 0.088 0.000 0.826 360 A HN 0.552 nan 8.150 nan 0.000 0.447 361 A N -0.955 121.895 122.820 0.050 0.000 1.858 361 A HA -0.130 4.191 4.320 0.003 0.000 0.216 361 A C 2.205 179.885 177.584 0.159 0.000 1.190 361 A CA 2.147 54.241 52.037 0.095 0.000 0.617 361 A CB -0.515 18.499 19.000 0.023 0.000 0.827 361 A HN 0.444 nan 8.150 nan 0.000 0.443 362 M N -1.766 117.881 119.600 0.078 0.000 2.117 362 M HA -0.102 4.379 4.480 0.003 0.000 0.262 362 M C 2.282 178.606 176.300 0.042 0.000 1.065 362 M CA 1.787 57.118 55.300 0.052 0.000 1.114 362 M CB -1.251 31.361 32.600 0.020 0.000 1.361 362 M HN 0.520 nan 8.290 nan 0.000 0.408 363 M N -0.541 119.093 119.600 0.056 0.000 2.080 363 M HA -0.215 4.266 4.480 0.003 0.000 0.260 363 M C 2.038 178.333 176.300 -0.008 0.000 1.068 363 M CA 1.878 57.193 55.300 0.026 0.000 1.109 363 M CB -0.677 31.968 32.600 0.075 0.000 1.342 363 M HN 0.380 nan 8.290 nan 0.000 0.405 364 W N 0.366 121.596 121.300 -0.117 0.000 2.358 364 W HA -0.207 4.454 4.660 0.002 0.000 0.303 364 W C 2.347 178.784 176.519 -0.137 0.000 1.208 364 W CA 2.046 59.301 57.345 -0.151 0.000 1.274 364 W CB -0.582 28.802 29.460 -0.126 0.000 1.138 364 W HN 0.327 nan 8.180 nan 0.000 0.515 365 Q N 0.802 120.588 119.800 -0.024 0.000 2.084 365 Q HA -0.118 4.223 4.340 0.003 0.000 0.202 365 Q C 2.313 178.159 176.000 -0.256 0.000 0.978 365 Q CA 2.689 58.361 55.803 -0.219 0.000 0.844 365 Q CB -0.981 27.759 28.738 0.003 0.000 0.898 365 Q HN 0.275 nan 8.270 nan 0.000 0.426 366 A N 0.164 122.885 122.820 -0.165 0.000 1.892 366 A HA -0.196 4.126 4.320 0.003 0.000 0.218 366 A C 2.121 179.570 177.584 -0.225 0.000 1.188 366 A CA 1.716 53.658 52.037 -0.157 0.000 0.631 366 A CB -0.912 18.023 19.000 -0.109 0.000 0.822 366 A HN 0.451 nan 8.150 nan 0.000 0.447 367 L N -1.406 119.629 121.223 -0.313 0.000 2.027 367 L HA -0.158 4.183 4.340 0.003 0.000 0.206 367 L C 2.562 179.228 176.870 -0.339 0.000 1.074 367 L CA 1.169 55.793 54.840 -0.361 0.000 0.745 367 L CB -0.635 41.128 42.059 -0.493 0.000 0.898 367 L HN 0.435 nan 8.230 nan 0.000 0.433 368 L N 0.249 121.186 121.223 -0.477 0.000 1.990 368 L HA -0.282 4.060 4.340 0.003 0.000 0.213 368 L C 2.062 178.772 176.870 -0.268 0.000 1.072 368 L CA 2.005 56.579 54.840 -0.443 0.000 0.755 368 L CB -0.707 40.907 42.059 -0.741 0.000 0.889 368 L HN 0.225 nan 8.230 nan 0.000 0.432 369 D N -0.613 119.639 120.400 -0.246 0.000 2.178 369 D HA -0.102 4.540 4.640 0.003 0.000 0.201 369 D C 1.975 178.203 176.300 -0.121 0.000 0.980 369 D CA 1.352 55.259 54.000 -0.156 0.000 0.842 369 D CB -0.400 40.321 40.800 -0.131 0.000 0.948 369 D HN 0.527 nan 8.370 nan 0.000 0.472 370 G N -0.974 107.746 108.800 -0.133 0.000 2.920 370 G HA2 0.285 4.246 3.960 0.003 0.000 0.208 370 G HA3 0.285 4.246 3.960 0.003 0.000 0.208 370 G C 1.013 175.862 174.900 -0.086 0.000 1.159 370 G CA 0.365 45.405 45.100 -0.100 0.000 0.784 370 G HN 0.441 nan 8.290 nan 0.000 0.535 371 G N -1.085 107.656 108.800 -0.099 0.000 2.207 371 G HA2 -0.027 3.935 3.960 0.003 0.000 0.216 371 G HA3 -0.027 3.935 3.960 0.003 0.000 0.216 371 G C -0.373 174.494 174.900 -0.056 0.000 1.053 371 G CA 0.108 45.167 45.100 -0.067 0.000 0.764 371 G HN 0.994 nan 8.290 nan 0.000 0.495 372 L N 0.119 121.284 121.223 -0.095 0.000 2.438 372 L HA 0.790 5.131 4.340 0.003 0.000 0.270 372 L C -0.852 175.962 176.870 -0.092 0.000 0.972 372 L CA -1.805 52.995 54.840 -0.067 0.000 0.831 372 L CB 1.559 43.557 42.059 -0.101 0.000 1.273 372 L HN 0.313 nan 8.230 nan 0.000 0.405 373 Y N 6.055 126.298 120.300 -0.095 0.000 2.335 373 Y HA 0.687 5.239 4.550 0.003 0.000 0.339 373 Y C -0.630 175.287 175.900 0.027 0.000 0.987 373 Y CA -0.419 57.639 58.100 -0.071 0.000 1.140 373 Y CB 1.271 39.724 38.460 -0.012 0.000 1.173 373 Y HN 0.564 nan 8.280 nan 0.000 0.486 374 V N 2.744 122.329 119.914 -0.547 0.000 3.074 374 V HA 0.593 4.715 4.120 0.003 0.000 0.314 374 V C -0.881 174.934 176.094 -0.464 0.000 1.117 374 V CA -1.316 60.806 62.300 -0.296 0.000 1.014 374 V CB 1.928 33.745 31.823 -0.010 0.000 1.057 374 V HN 0.779 nan 8.190 nan 0.000 0.438 375 N N 2.463 121.089 118.700 -0.123 0.000 2.497 375 N HA 0.363 5.104 4.740 0.003 0.000 0.271 375 N C -0.568 174.943 175.510 0.003 0.000 1.142 375 N CA 0.036 53.079 53.050 -0.012 0.000 0.965 375 N CB 1.167 39.720 38.487 0.110 0.000 1.077 375 N HN 0.847 nan 8.380 nan 0.000 0.462 376 M N 1.799 121.328 119.600 -0.119 0.000 2.209 376 M HA 0.467 4.948 4.480 0.003 0.000 0.355 376 M C -0.813 175.463 176.300 -0.041 0.000 1.171 376 M CA -0.641 54.557 55.300 -0.170 0.000 1.069 376 M CB 1.013 33.258 32.600 -0.592 0.000 1.622 376 M HN 0.523 nan 8.290 nan 0.000 0.459 377 A N 5.719 128.552 122.820 0.020 0.000 2.343 377 A HA 0.836 5.158 4.320 0.003 0.000 0.308 377 A C -0.990 176.624 177.584 0.049 0.000 1.092 377 A CA -0.698 51.368 52.037 0.047 0.000 0.751 377 A CB 1.250 20.282 19.000 0.053 0.000 1.203 377 A HN 0.978 nan 8.150 nan 0.000 0.452 378 R N 1.521 122.049 120.500 0.047 0.000 2.855 378 R HA 0.574 4.916 4.340 0.003 0.000 0.266 378 R C -3.045 173.243 176.300 -0.019 0.000 1.034 378 R CA -2.064 54.071 56.100 0.058 0.000 0.944 378 R CB 1.958 32.341 30.300 0.139 0.000 1.219 378 R HN 0.392 nan 8.270 nan 0.000 0.474 379 P HA 0.050 nan 4.420 nan 0.000 0.268 379 P C -1.869 175.430 177.300 -0.003 0.000 1.205 379 P CA -0.780 62.274 63.100 -0.076 0.000 0.771 379 P CB 0.360 32.001 31.700 -0.099 0.000 0.858 380 P HA 0.081 nan 4.420 nan 0.000 0.249 380 P C 0.886 178.142 177.300 -0.073 0.000 1.229 380 P CA 0.288 63.353 63.100 -0.057 0.000 0.788 380 P CB -0.030 31.639 31.700 -0.051 0.000 1.072 381 A N 0.778 123.566 122.820 -0.054 0.000 1.908 381 A HA -0.052 4.269 4.320 0.003 0.000 0.218 381 A C 1.457 178.998 177.584 -0.070 0.000 1.181 381 A CA 1.841 53.845 52.037 -0.055 0.000 0.627 381 A CB -1.374 17.615 19.000 -0.018 0.000 0.818 381 A HN 0.429 nan 8.150 nan 0.000 0.445 382 T N -3.486 111.011 114.554 -0.094 0.000 2.937 382 T HA 0.586 4.937 4.350 0.003 0.000 0.283 382 T C -2.964 171.637 174.700 -0.164 0.000 1.012 382 T CA -2.329 59.692 62.100 -0.131 0.000 0.997 382 T CB 1.506 70.273 68.868 -0.168 0.000 1.136 382 T HN 0.072 nan 8.240 nan 0.000 0.551 383 P HA 0.219 nan 4.420 nan 0.000 0.269 383 P C 0.900 178.064 177.300 -0.226 0.000 1.215 383 P CA -0.229 62.771 63.100 -0.166 0.000 0.780 383 P CB 0.296 31.913 31.700 -0.138 0.000 0.898 384 A N 2.955 125.674 122.820 -0.168 0.000 1.958 384 A HA -0.138 4.183 4.320 0.003 0.000 0.221 384 A C 1.822 179.264 177.584 -0.238 0.000 1.178 384 A CA 2.074 54.014 52.037 -0.162 0.000 0.642 384 A CB -1.648 17.312 19.000 -0.066 0.000 0.816 384 A HN 0.680 nan 8.150 nan 0.000 0.453 385 G N -0.750 107.937 108.800 -0.187 0.000 3.943 385 G HA2 0.468 4.430 3.960 0.003 0.000 0.275 385 G HA3 0.468 4.430 3.960 0.003 0.000 0.275 385 G C -0.298 174.472 174.900 -0.217 0.000 1.234 385 G CA 0.497 45.519 45.100 -0.131 0.000 1.522 385 G HN 0.260 nan 8.290 nan 0.000 0.636 386 T N 0.121 114.320 114.554 -0.591 0.000 3.291 386 T HA 0.402 4.754 4.350 0.003 0.000 0.344 386 T C -1.545 172.660 174.700 -0.825 0.000 1.293 386 T CA -0.387 61.442 62.100 -0.452 0.000 1.108 386 T CB 1.068 69.799 68.868 -0.228 0.000 1.231 386 T HN 0.121 nan 8.240 nan 0.000 0.474 387 F N 2.835 122.801 119.950 0.027 0.000 2.579 387 F HA 0.661 5.189 4.527 0.003 0.000 0.325 387 F C -0.498 175.327 175.800 0.041 0.000 1.162 387 F CA -0.994 57.023 58.000 0.027 0.000 0.946 387 F CB 1.251 40.267 39.000 0.025 0.000 1.211 387 F HN 0.214 nan 8.300 nan 0.000 0.447 388 L N 4.124 125.444 121.223 0.161 0.000 2.354 388 L HA 0.660 5.001 4.340 0.003 0.000 0.269 388 L C -0.896 176.046 176.870 0.119 0.000 1.005 388 L CA -0.985 53.930 54.840 0.125 0.000 0.819 388 L CB 2.470 44.579 42.059 0.083 0.000 1.311 388 L HN 0.503 nan 8.230 nan 0.000 0.423 389 L N 2.824 124.124 121.223 0.129 0.000 2.287 389 L HA 0.551 4.892 4.340 0.003 0.000 0.287 389 L C -0.342 176.602 176.870 0.124 0.000 1.022 389 L CA -0.490 54.432 54.840 0.137 0.000 0.814 389 L CB 1.386 43.559 42.059 0.189 0.000 1.217 389 L HN 0.533 nan 8.230 nan 0.000 0.420 390 R N 2.330 122.900 120.500 0.117 0.000 2.343 390 R HA 0.510 4.851 4.340 0.003 0.000 0.320 390 R C -1.209 175.161 176.300 0.117 0.000 0.956 390 R CA -0.521 55.654 56.100 0.124 0.000 0.836 390 R CB 1.581 31.974 30.300 0.155 0.000 1.151 390 R HN 0.567 nan 8.270 nan 0.000 0.450 391 C N 2.238 121.602 119.300 0.106 0.000 2.319 391 C HA 0.489 4.951 4.460 0.003 0.000 0.335 391 C C 0.273 175.336 174.990 0.121 0.000 1.274 391 C CA -0.787 58.284 59.018 0.089 0.000 1.806 391 C CB 0.823 28.577 27.740 0.023 0.000 2.329 391 C HN 0.837 nan 8.230 nan 0.000 0.524 392 S N 3.941 119.704 115.700 0.104 0.000 2.498 392 S HA 0.648 5.119 4.470 0.003 0.000 0.317 392 S C -0.620 174.079 174.600 0.164 0.000 1.090 392 S CA -0.590 57.715 58.200 0.176 0.000 1.089 392 S CB 0.698 63.919 63.200 0.036 0.000 0.997 392 S HN 0.524 nan 8.310 nan 0.000 0.470 393 I N 1.986 122.674 120.570 0.196 0.000 2.581 393 I HA 0.318 4.490 4.170 0.003 0.000 0.288 393 I C 0.353 176.606 176.117 0.226 0.000 1.047 393 I CA -0.641 60.755 61.300 0.162 0.000 1.374 393 I CB 1.386 39.407 38.000 0.036 0.000 1.423 393 I HN 0.895 nan 8.210 nan 0.000 0.549 394 C N 4.552 124.061 119.300 0.350 0.000 2.455 394 C HA 0.656 5.118 4.460 0.003 0.000 0.320 394 C C 1.483 176.517 174.990 0.073 0.000 1.226 394 C CA -0.440 58.652 59.018 0.123 0.000 1.569 394 C CB 0.941 28.609 27.740 -0.120 0.000 2.200 394 C HN 0.950 nan 8.230 nan 0.000 0.491 395 A N 2.644 125.456 122.820 -0.015 0.000 2.125 395 A HA -0.040 4.282 4.320 0.003 0.000 0.219 395 A C 1.673 179.259 177.584 0.002 0.000 1.156 395 A CA 1.532 53.559 52.037 -0.016 0.000 0.671 395 A CB -0.206 18.777 19.000 -0.027 0.000 0.794 395 A HN 0.905 nan 8.150 nan 0.000 0.459 396 E N -0.275 119.903 120.200 -0.036 0.000 2.474 396 E HA 0.061 4.412 4.350 0.003 0.000 0.195 396 E C -0.494 176.057 176.600 -0.082 0.000 1.039 396 E CA -0.095 56.272 56.400 -0.055 0.000 0.881 396 E CB -0.305 29.354 29.700 -0.067 0.000 0.970 396 E HN 0.780 nan 8.360 nan 0.000 0.486 397 H N 1.014 120.085 119.070 0.002 0.000 2.928 397 H HA 0.036 4.593 4.556 0.003 0.000 0.338 397 H C 0.772 176.104 175.328 0.006 0.000 1.047 397 H CA 0.643 56.694 56.048 0.004 0.000 1.435 397 H CB 0.620 30.387 29.762 0.008 0.000 1.428 397 H HN -0.062 nan 8.280 nan 0.000 0.590 398 T N 0.968 115.606 114.554 0.140 0.000 2.918 398 T HA 0.137 4.488 4.350 0.003 0.000 0.283 398 T C -1.754 172.992 174.700 0.077 0.000 1.001 398 T CA -2.110 60.039 62.100 0.081 0.000 1.041 398 T CB 1.515 70.414 68.868 0.051 0.000 1.028 398 T HN 0.309 nan 8.240 nan 0.000 0.511 399 P HA -0.101 nan 4.420 nan 0.000 0.216 399 P C 1.702 179.025 177.300 0.038 0.000 1.153 399 P CA 1.603 64.728 63.100 0.043 0.000 0.858 399 P CB -0.305 31.418 31.700 0.037 0.000 0.789 400 A N -0.394 122.449 122.820 0.037 0.000 1.908 400 A HA -0.296 4.025 4.320 0.003 0.000 0.218 400 A C 2.284 179.891 177.584 0.038 0.000 1.181 400 A CA 1.835 53.891 52.037 0.033 0.000 0.627 400 A CB -1.393 17.624 19.000 0.028 0.000 0.818 400 A HN 0.207 nan 8.150 nan 0.000 0.445 401 Q N -0.829 119.004 119.800 0.055 0.000 2.084 401 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 401 Q C 2.043 178.060 176.000 0.029 0.000 0.978 401 Q CA 1.320 57.163 55.803 0.067 0.000 0.844 401 Q CB -0.274 28.553 28.738 0.148 0.000 0.898 401 Q HN 0.611 nan 8.270 nan 0.000 0.426 402 I N 1.000 121.575 120.570 0.009 0.000 2.208 402 I HA -0.269 3.902 4.170 0.003 0.000 0.245 402 I C 2.234 178.350 176.117 -0.001 0.000 1.097 402 I CA 1.488 62.768 61.300 -0.033 0.000 1.363 402 I CB -1.187 36.798 38.000 -0.024 0.000 1.051 402 I HN 0.297 nan 8.210 nan 0.000 0.413 403 Q N -0.005 119.806 119.800 0.018 0.000 2.172 403 Q HA -0.093 4.248 4.340 0.003 0.000 0.200 403 Q C 2.252 178.274 176.000 0.036 0.000 0.964 403 Q CA 1.469 57.288 55.803 0.028 0.000 0.855 403 Q CB -0.766 27.989 28.738 0.028 0.000 0.918 403 Q HN 0.472 nan 8.270 nan 0.000 0.444 404 T N 1.057 115.631 114.554 0.033 0.000 2.746 404 T HA -0.089 4.263 4.350 0.003 0.000 0.267 404 T C 2.101 176.831 174.700 0.049 0.000 1.039 404 T CA 1.242 63.364 62.100 0.036 0.000 1.142 404 T CB -0.214 68.672 68.868 0.030 0.000 0.866 404 T HN 0.029 nan 8.240 nan 0.000 0.444 405 V N 1.481 121.427 119.914 0.054 0.000 2.287 405 V HA -0.141 3.980 4.120 0.003 0.000 0.248 405 V C 2.492 178.694 176.094 0.180 0.000 1.053 405 V CA 1.507 63.869 62.300 0.103 0.000 1.027 405 V CB -0.666 31.196 31.823 0.065 0.000 0.646 405 V HN 0.435 nan 8.190 nan 0.000 0.447 406 L N 0.186 121.473 121.223 0.107 0.000 2.012 406 L HA -0.127 4.215 4.340 0.003 0.000 0.210 406 L C 2.681 179.643 176.870 0.152 0.000 1.073 406 L CA 1.893 56.803 54.840 0.117 0.000 0.748 406 L CB -1.241 40.853 42.059 0.058 0.000 0.891 406 L HN 0.478 nan 8.230 nan 0.000 0.431 407 G N -0.435 108.426 108.800 0.102 0.000 2.440 407 G HA2 -0.298 3.664 3.960 0.003 0.000 0.218 407 G HA3 -0.298 3.664 3.960 0.003 0.000 0.218 407 G C 1.619 176.574 174.900 0.091 0.000 1.154 407 G CA 0.904 46.055 45.100 0.085 0.000 0.767 407 G HN 0.221 nan 8.290 nan 0.000 0.552 408 M N -0.818 118.832 119.600 0.084 0.000 2.132 408 M HA 0.116 4.598 4.480 0.003 0.000 0.263 408 M C 2.324 178.641 176.300 0.029 0.000 1.065 408 M CA 1.038 56.354 55.300 0.028 0.000 1.122 408 M CB -0.272 32.314 32.600 -0.022 0.000 1.365 408 M HN 0.219 nan 8.290 nan 0.000 0.411 409 F N 0.586 120.549 119.950 0.022 0.000 2.134 409 F HA -0.267 4.262 4.527 0.004 0.000 0.299 409 F C 2.758 178.707 175.800 0.248 0.000 1.097 409 F CA 1.912 59.951 58.000 0.065 0.000 1.264 409 F CB -0.420 38.538 39.000 -0.071 0.000 1.001 409 F HN 0.176 nan 8.300 nan 0.000 0.479 410 Q N 0.710 120.734 119.800 0.374 0.000 2.061 410 Q HA -0.186 4.155 4.340 0.003 0.000 0.204 410 Q C 2.127 178.214 176.000 0.145 0.000 0.984 410 Q CA 2.191 58.141 55.803 0.246 0.000 0.846 410 Q CB -0.569 28.263 28.738 0.157 0.000 0.902 410 Q HN 0.317 nan 8.270 nan 0.000 0.421 411 A N 0.335 123.215 122.820 0.100 0.000 1.898 411 A HA 0.009 4.331 4.320 0.003 0.000 0.216 411 A C 2.311 179.916 177.584 0.036 0.000 1.181 411 A CA 1.891 53.956 52.037 0.046 0.000 0.620 411 A CB -1.230 17.782 19.000 0.019 0.000 0.819 411 A HN 0.574 nan 8.150 nan 0.000 0.442 412 A N -0.490 122.349 122.820 0.031 0.000 1.855 412 A HA 0.188 4.509 4.320 0.003 0.000 0.215 412 A C 2.458 180.087 177.584 0.075 0.000 1.191 412 A CA 1.824 53.863 52.037 0.004 0.000 0.613 412 A CB -1.491 17.450 19.000 -0.099 0.000 0.829 412 A HN 0.743 nan 8.150 nan 0.000 0.442 413 G N -0.670 108.251 108.800 0.202 0.000 2.469 413 G HA2 -0.291 3.670 3.960 0.003 0.000 0.219 413 G HA3 -0.291 3.670 3.960 0.003 0.000 0.219 413 G C 1.793 176.716 174.900 0.038 0.000 1.150 413 G CA 1.219 46.438 45.100 0.200 0.000 0.763 413 G HN 0.535 nan 8.290 nan 0.000 0.561 414 R N 0.226 120.742 120.500 0.025 0.000 2.073 414 R HA 0.137 4.478 4.340 0.003 0.000 0.229 414 R C 2.954 179.253 176.300 -0.001 0.000 1.120 414 R CA 1.198 57.294 56.100 -0.006 0.000 0.967 414 R CB -0.296 30.003 30.300 -0.002 0.000 0.862 414 R HN 0.304 nan 8.270 nan 0.000 0.436 415 A N -0.114 122.711 122.820 0.008 0.000 1.972 415 A HA -0.087 4.235 4.320 0.003 0.000 0.219 415 A C 2.027 179.611 177.584 -0.000 0.000 1.169 415 A CA 1.431 53.468 52.037 -0.000 0.000 0.635 415 A CB -0.132 18.865 19.000 -0.005 0.000 0.810 415 A HN 0.219 nan 8.150 nan 0.000 0.446 416 V N -1.447 118.473 119.914 0.010 0.000 3.174 416 V HA 0.293 4.415 4.120 0.003 0.000 0.254 416 V C 1.707 177.804 176.094 0.005 0.000 1.120 416 V CA 0.931 63.238 62.300 0.011 0.000 1.114 416 V CB -0.674 31.166 31.823 0.029 0.000 0.756 416 V HN 1.132 nan 8.190 nan 0.000 0.467 417 G N 0.241 109.041 108.800 -0.001 0.000 2.165 417 G HA2 -0.219 3.742 3.960 0.003 0.000 0.226 417 G HA3 -0.219 3.742 3.960 0.003 0.000 0.226 417 G C 0.497 175.383 174.900 -0.023 0.000 1.035 417 G CA 0.321 45.411 45.100 -0.017 0.000 0.744 417 G HN 0.286 nan 8.290 nan 0.000 0.501 418 V N 0.238 120.141 119.914 -0.019 0.000 2.535 418 V HA 0.062 4.184 4.120 0.003 0.000 0.246 418 V C 2.396 178.407 176.094 -0.139 0.000 1.045 418 V CA 2.175 64.459 62.300 -0.026 0.000 1.058 418 V CB -0.258 31.614 31.823 0.083 0.000 0.689 418 V HN 0.864 nan 8.190 nan 0.000 0.461 419 I N -3.249 117.187 120.570 -0.223 0.000 4.327 419 I HA 0.728 4.900 4.170 0.003 0.000 0.331 419 I C 0.686 176.703 176.117 -0.167 0.000 1.348 419 I CA 0.369 61.490 61.300 -0.299 0.000 1.152 419 I CB 0.905 38.550 38.000 -0.592 0.000 1.151 419 I HN 0.191 nan 8.210 nan 0.000 0.410 420 G N 0.000 108.734 108.800 -0.111 0.000 5.446 420 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 420 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 420 G CA 0.000 nan 45.100 nan 0.000 0.502 420 G HN 0.000 nan 8.290 nan 0.000 0.925