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 3k6w_1_A DATA FIRST_RESID 41 DATA SEQUENCE EVLTVFHAGS LSVPFEELEA EFEAQHPGVD VQREAAGSAQ SVRKITELGK DATA SEQUENCE KADVLASADY ALIPSLMVPE YADWYAAFAR NQMILAYTNE SKYGDEINTD DATA SEQUENCE NWYEILRRPD VRYGFSNPND DPAGYRSQMV TQLAESYYND DMIYDDLMLA DATA SEQUENCE NTGMTLTTEE NGTALIHVPA SEEISPNTSK IMLRSMEVEL SSALETGEID DATA SEQUENCE YLYIYRSVAE QHGFEYVALP PAIDLSSLEY ADNYSKVQVE MVNGEVVTGS DATA SEQUENCE PIVYGVTIPN NAENSELATE FVALLLGETG QQIFIENGQP PIVPAIAEGK DATA SEQUENCE DSMPEELQAL VV 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.614 176.600 0.024 0.000 1.382 41 E CA 0.000 56.412 56.400 0.020 0.000 0.976 41 E CB 0.000 29.708 29.700 0.014 0.000 0.812 42 V N 1.030 120.952 119.914 0.014 0.000 2.448 42 V HA 0.721 4.839 4.120 -0.004 0.000 0.295 42 V C -0.631 175.453 176.094 -0.017 0.000 1.025 42 V CA -0.546 61.758 62.300 0.007 0.000 0.859 42 V CB 1.112 32.936 31.823 0.002 0.000 0.988 42 V HN 0.700 nan 8.190 nan 0.000 0.431 43 L N 4.885 126.090 121.223 -0.030 0.000 2.262 43 L HA 0.570 4.908 4.340 -0.004 0.000 0.288 43 L C 0.354 177.127 176.870 -0.162 0.000 1.035 43 L CA 0.522 55.293 54.840 -0.116 0.000 0.820 43 L CB 1.505 43.462 42.059 -0.171 0.000 1.204 43 L HN 0.767 nan 8.230 nan 0.000 0.424 44 T N 4.446 118.886 114.554 -0.190 0.000 2.728 44 T HA 0.494 4.842 4.350 -0.004 0.000 0.296 44 T C -0.315 174.189 174.700 -0.326 0.000 0.940 44 T CA -0.387 61.579 62.100 -0.223 0.000 1.013 44 T CB 0.910 69.621 68.868 -0.261 0.000 0.912 44 T HN 0.282 nan 8.240 nan 0.000 0.484 45 V N 4.903 124.694 119.914 -0.206 0.000 2.444 45 V HA 0.457 4.574 4.120 -0.004 0.000 0.294 45 V C -0.869 175.332 176.094 0.179 0.000 1.022 45 V CA -0.984 61.258 62.300 -0.097 0.000 0.850 45 V CB 0.902 32.689 31.823 -0.060 0.000 0.992 45 V HN 0.698 nan 8.190 nan 0.000 0.426 46 F N 4.875 124.872 119.950 0.078 0.000 2.404 46 F HA 0.678 5.203 4.527 -0.002 0.000 0.354 46 F C 0.429 176.285 175.800 0.094 0.000 1.122 46 F CA -1.055 56.961 58.000 0.026 0.000 1.080 46 F CB 0.672 39.659 39.000 -0.021 0.000 1.131 46 F HN 0.785 nan 8.300 nan 0.000 0.471 47 H N -0.093 119.087 119.070 0.184 0.000 2.946 47 H HA 0.852 5.407 4.556 -0.003 0.000 0.365 47 H C -0.800 174.521 175.328 -0.012 0.000 1.197 47 H CA -1.543 54.519 56.048 0.023 0.000 1.131 47 H CB 0.815 30.453 29.762 -0.207 0.000 1.849 47 H HN 0.700 nan 8.280 nan 0.000 0.555 48 A N 0.663 123.530 122.820 0.077 0.000 2.507 48 A HA 0.351 4.669 4.320 -0.004 0.000 0.235 48 A C 1.714 179.364 177.584 0.110 0.000 1.070 48 A CA 0.247 52.318 52.037 0.058 0.000 0.768 48 A CB -0.560 18.492 19.000 0.086 0.000 1.011 48 A HN 1.090 nan 8.150 nan 0.000 0.502 49 G N 0.369 109.214 108.800 0.074 0.000 2.422 49 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.218 49 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.218 49 G C 1.681 176.682 174.900 0.168 0.000 1.146 49 G CA 1.393 46.558 45.100 0.107 0.000 0.769 49 G HN 1.293 nan 8.290 nan 0.000 0.547 50 S N 0.137 115.953 115.700 0.192 0.000 2.507 50 S HA 0.133 4.601 4.470 -0.004 0.000 0.235 50 S C 1.989 176.670 174.600 0.136 0.000 0.988 50 S CA 0.440 58.756 58.200 0.192 0.000 0.944 50 S CB -0.157 63.141 63.200 0.164 0.000 0.762 50 S HN 0.273 nan 8.310 nan 0.000 0.526 51 L N 1.150 122.453 121.223 0.133 0.000 2.592 51 L HA 0.180 4.518 4.340 -0.004 0.000 0.227 51 L C 2.234 179.079 176.870 -0.043 0.000 1.127 51 L CA 0.007 54.843 54.840 -0.006 0.000 0.884 51 L CB -0.379 41.509 42.059 -0.285 0.000 1.065 51 L HN 0.280 nan 8.230 nan 0.000 0.457 52 S N 0.110 115.881 115.700 0.118 0.000 2.359 52 S HA -0.190 4.278 4.470 -0.004 0.000 0.223 52 S C 2.054 176.701 174.600 0.079 0.000 1.039 52 S CA 1.558 59.861 58.200 0.170 0.000 1.042 52 S CB -0.206 63.117 63.200 0.204 0.000 0.915 52 S HN 0.214 nan 8.310 nan 0.000 0.439 53 V N 3.242 123.176 119.914 0.034 0.000 2.261 53 V HA -0.119 3.999 4.120 -0.004 0.000 0.246 53 V C -0.569 175.487 176.094 -0.064 0.000 1.047 53 V CA 1.836 64.122 62.300 -0.022 0.000 1.015 53 V CB -1.854 29.934 31.823 -0.059 0.000 0.642 53 V HN 0.413 nan 8.190 nan 0.000 0.446 54 P HA -0.106 nan 4.420 nan 0.000 0.221 54 P C 1.562 178.817 177.300 -0.075 0.000 1.150 54 P CA 1.408 64.341 63.100 -0.278 0.000 0.800 54 P CB -0.101 31.126 31.700 -0.787 0.000 0.787 55 F N 0.876 120.692 119.950 -0.225 0.000 2.456 55 F HA 0.016 4.542 4.527 -0.003 0.000 0.298 55 F C 2.341 178.097 175.800 -0.072 0.000 1.104 55 F CA 0.561 58.467 58.000 -0.157 0.000 1.435 55 F CB -0.850 37.940 39.000 -0.350 0.000 1.078 55 F HN -0.037 nan 8.300 nan 0.000 0.546 56 E N 0.068 120.322 120.200 0.089 0.000 2.051 56 E HA -0.206 4.142 4.350 -0.004 0.000 0.192 56 E C 2.010 178.625 176.600 0.024 0.000 0.991 56 E CA 1.455 57.892 56.400 0.061 0.000 0.799 56 E CB -0.163 29.563 29.700 0.044 0.000 0.748 56 E HN 0.485 nan 8.360 nan 0.000 0.449 57 E N 0.457 120.642 120.200 -0.025 0.000 2.106 57 E HA -0.140 4.207 4.350 -0.004 0.000 0.192 57 E C 2.172 178.736 176.600 -0.061 0.000 0.984 57 E CA 0.521 56.890 56.400 -0.051 0.000 0.806 57 E CB 0.024 29.669 29.700 -0.092 0.000 0.750 57 E HN 0.206 nan 8.360 nan 0.000 0.458 58 L N 0.949 122.105 121.223 -0.112 0.000 2.093 58 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 58 L C 2.594 179.476 176.870 0.019 0.000 1.085 58 L CA 1.066 55.800 54.840 -0.175 0.000 0.755 58 L CB -0.160 41.614 42.059 -0.476 0.000 0.904 58 L HN 0.157 nan 8.230 nan 0.000 0.435 59 E N 0.267 120.537 120.200 0.117 0.000 2.051 59 E HA -0.259 4.089 4.350 -0.004 0.000 0.192 59 E C 2.209 178.925 176.600 0.193 0.000 0.991 59 E CA 1.228 57.762 56.400 0.223 0.000 0.799 59 E CB -0.035 29.759 29.700 0.156 0.000 0.748 59 E HN 0.454 nan 8.360 nan 0.000 0.449 60 A N 0.795 123.678 122.820 0.106 0.000 1.933 60 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 60 A C 2.030 179.657 177.584 0.071 0.000 1.175 60 A CA 1.811 53.892 52.037 0.074 0.000 0.628 60 A CB -0.519 18.503 19.000 0.036 0.000 0.814 60 A HN 0.306 nan 8.150 nan 0.000 0.444 61 E N -0.944 119.298 120.200 0.071 0.000 2.072 61 E HA -0.106 4.242 4.350 -0.004 0.000 0.190 61 E C 1.590 178.265 176.600 0.126 0.000 0.982 61 E CA 1.103 57.539 56.400 0.059 0.000 0.803 61 E CB -0.442 29.267 29.700 0.016 0.000 0.755 61 E HN 0.539 nan 8.360 nan 0.000 0.453 62 F N 1.286 121.268 119.950 0.053 0.000 2.186 62 F HA 0.004 4.530 4.527 -0.003 0.000 0.299 62 F C 1.826 177.735 175.800 0.182 0.000 1.090 62 F CA 1.410 59.501 58.000 0.151 0.000 1.307 62 F CB 0.107 39.253 39.000 0.242 0.000 1.019 62 F HN 0.054 nan 8.300 nan 0.000 0.489 63 E N -0.295 119.998 120.200 0.155 0.000 2.216 63 E HA -0.065 4.283 4.350 -0.004 0.000 0.192 63 E C 2.277 178.867 176.600 -0.017 0.000 0.988 63 E CA 0.631 57.062 56.400 0.052 0.000 0.834 63 E CB -0.207 29.552 29.700 0.099 0.000 0.772 63 E HN 0.453 nan 8.360 nan 0.000 0.479 64 A N 1.785 124.596 122.820 -0.016 0.000 1.930 64 A HA -0.224 4.094 4.320 -0.004 0.000 0.217 64 A C 2.126 179.642 177.584 -0.112 0.000 1.175 64 A CA 1.395 53.404 52.037 -0.047 0.000 0.627 64 A CB -0.373 18.610 19.000 -0.029 0.000 0.815 64 A HN 0.302 nan 8.150 nan 0.000 0.443 65 Q N -1.387 118.308 119.800 -0.175 0.000 2.408 65 Q HA 0.043 4.380 4.340 -0.004 0.000 0.205 65 Q C -0.568 175.041 176.000 -0.651 0.000 0.919 65 Q CA 0.548 56.141 55.803 -0.350 0.000 0.932 65 Q CB -0.122 28.415 28.738 -0.335 0.000 1.058 65 Q HN 0.760 nan 8.270 nan 0.000 0.517 66 H N 0.468 119.361 119.070 -0.296 0.000 2.953 66 H HA 0.246 4.800 4.556 -0.003 0.000 0.290 66 H C -2.162 173.059 175.328 -0.179 0.000 1.113 66 H CA -1.877 53.993 56.048 -0.296 0.000 1.454 66 H CB 1.797 31.240 29.762 -0.532 0.000 1.525 66 H HN 0.044 nan 8.280 nan 0.000 0.505 67 P HA -0.096 nan 4.420 nan 0.000 0.216 67 P C 1.618 178.917 177.300 -0.002 0.000 1.153 67 P CA 1.199 64.284 63.100 -0.026 0.000 0.848 67 P CB 0.373 32.053 31.700 -0.033 0.000 0.787 68 G N -0.947 107.858 108.800 0.007 0.000 3.181 68 G HA2 0.147 4.105 3.960 -0.004 0.000 0.219 68 G HA3 0.147 4.105 3.960 -0.004 0.000 0.219 68 G C 0.009 174.923 174.900 0.023 0.000 1.182 68 G CA 0.010 45.118 45.100 0.014 0.000 0.791 68 G HN 0.147 nan 8.290 nan 0.000 0.537 69 V N 1.012 120.943 119.914 0.029 0.000 2.383 69 V HA 0.273 4.391 4.120 -0.004 0.000 0.275 69 V C -0.880 175.257 176.094 0.071 0.000 1.036 69 V CA -0.846 61.485 62.300 0.051 0.000 0.889 69 V CB 1.639 33.492 31.823 0.049 0.000 0.985 69 V HN 0.199 nan 8.190 nan 0.000 0.459 70 D N 4.376 124.814 120.400 0.063 0.000 2.427 70 D HA 0.341 4.979 4.640 -0.004 0.000 0.226 70 D C -0.497 175.837 176.300 0.056 0.000 1.076 70 D CA -0.248 53.788 54.000 0.059 0.000 0.849 70 D CB 1.542 42.366 40.800 0.041 0.000 1.052 70 D HN 0.270 nan 8.370 nan 0.000 0.515 71 V N 5.094 125.052 119.914 0.072 0.000 2.372 71 V HA 0.191 4.309 4.120 -0.004 0.000 0.261 71 V C 0.345 176.454 176.094 0.025 0.000 1.055 71 V CA -0.334 61.979 62.300 0.021 0.000 0.930 71 V CB 0.607 32.438 31.823 0.014 0.000 1.031 71 V HN 0.500 nan 8.190 nan 0.000 0.479 72 Q N 5.205 125.012 119.800 0.012 0.000 2.314 72 Q HA 0.516 4.854 4.340 -0.004 0.000 0.259 72 Q C -0.393 175.652 176.000 0.076 0.000 0.951 72 Q CA -0.398 55.434 55.803 0.049 0.000 0.909 72 Q CB 1.941 30.708 28.738 0.049 0.000 1.236 72 Q HN 0.632 nan 8.270 nan 0.000 0.444 73 R N 1.733 122.315 120.500 0.137 0.000 2.460 73 R HA 0.339 4.676 4.340 -0.004 0.000 0.303 73 R C -0.642 175.770 176.300 0.187 0.000 0.968 73 R CA -0.516 55.725 56.100 0.234 0.000 0.889 73 R CB 1.585 32.121 30.300 0.394 0.000 1.123 73 R HN 0.522 nan 8.270 nan 0.000 0.455 74 E N 1.520 121.833 120.200 0.188 0.000 2.141 74 E HA 0.310 4.658 4.350 -0.004 0.000 0.259 74 E C -1.084 175.386 176.600 -0.217 0.000 0.883 74 E CA -0.589 55.823 56.400 0.021 0.000 0.744 74 E CB 1.981 31.683 29.700 0.002 0.000 1.150 74 E HN 0.575 nan 8.360 nan 0.000 0.420 75 A N 2.780 125.418 122.820 -0.304 0.000 2.276 75 A HA 0.753 5.071 4.320 -0.004 0.000 0.300 75 A C -0.343 177.103 177.584 -0.231 0.000 1.235 75 A CA -0.104 51.663 52.037 -0.449 0.000 0.867 75 A CB 0.702 19.533 19.000 -0.282 0.000 1.137 75 A HN 0.639 nan 8.150 nan 0.000 0.527 76 A N 1.823 124.514 122.820 -0.215 0.000 2.567 76 A HA 0.838 5.156 4.320 -0.004 0.000 0.289 76 A C 0.319 177.845 177.584 -0.096 0.000 1.177 76 A CA -0.174 51.778 52.037 -0.141 0.000 0.694 76 A CB 0.352 19.247 19.000 -0.176 0.000 1.292 76 A HN 1.927 nan 8.150 nan 0.000 0.425 77 G N 0.097 108.855 108.800 -0.070 0.000 2.380 77 G HA2 0.406 4.364 3.960 -0.004 0.000 0.242 77 G HA3 0.406 4.364 3.960 -0.004 0.000 0.242 77 G C 0.817 175.682 174.900 -0.058 0.000 1.298 77 G CA 0.561 45.630 45.100 -0.052 0.000 0.878 77 G HN 0.815 nan 8.290 nan 0.000 0.542 78 S N 1.992 117.662 115.700 -0.051 0.000 2.383 78 S HA -0.205 4.263 4.470 -0.004 0.000 0.229 78 S C 2.769 177.353 174.600 -0.026 0.000 1.030 78 S CA 1.482 59.659 58.200 -0.038 0.000 1.002 78 S CB -0.217 62.951 63.200 -0.053 0.000 0.829 78 S HN 0.867 nan 8.310 nan 0.000 0.467 79 A N 0.809 123.623 122.820 -0.010 0.000 1.930 79 A HA -0.122 4.195 4.320 -0.004 0.000 0.217 79 A C 2.106 179.672 177.584 -0.030 0.000 1.175 79 A CA 1.642 53.682 52.037 0.005 0.000 0.627 79 A CB -0.590 18.446 19.000 0.060 0.000 0.815 79 A HN 0.405 nan 8.150 nan 0.000 0.443 80 Q N 0.294 120.065 119.800 -0.047 0.000 2.123 80 Q HA -0.060 4.278 4.340 -0.004 0.000 0.199 80 Q C 2.203 178.127 176.000 -0.127 0.000 0.966 80 Q CA 1.986 57.739 55.803 -0.082 0.000 0.845 80 Q CB -0.429 28.257 28.738 -0.086 0.000 0.907 80 Q HN 0.576 nan 8.270 nan 0.000 0.439 81 S N -0.842 114.786 115.700 -0.119 0.000 2.368 81 S HA -0.123 4.345 4.470 -0.004 0.000 0.225 81 S C 1.907 176.485 174.600 -0.037 0.000 1.030 81 S CA 1.285 59.409 58.200 -0.128 0.000 0.999 81 S CB -0.375 62.801 63.200 -0.039 0.000 0.844 81 S HN 0.244 nan 8.310 nan 0.000 0.459 82 V N 1.932 121.830 119.914 -0.026 0.000 2.358 82 V HA -0.115 4.003 4.120 -0.004 0.000 0.246 82 V C 2.364 178.413 176.094 -0.075 0.000 1.047 82 V CA 1.529 63.812 62.300 -0.028 0.000 1.035 82 V CB -0.568 31.235 31.823 -0.034 0.000 0.658 82 V HN 0.382 nan 8.190 nan 0.000 0.452 83 R N -0.144 120.305 120.500 -0.084 0.000 2.237 83 R HA -0.110 4.228 4.340 -0.004 0.000 0.219 83 R C 2.296 178.526 176.300 -0.118 0.000 1.080 83 R CA 0.842 56.882 56.100 -0.099 0.000 0.995 83 R CB -0.225 30.030 30.300 -0.076 0.000 0.875 83 R HN 0.522 nan 8.270 nan 0.000 0.462 84 K N 0.511 120.832 120.400 -0.132 0.000 2.057 84 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 84 K C 1.965 178.534 176.600 -0.052 0.000 1.049 84 K CA 1.317 57.522 56.287 -0.137 0.000 0.931 84 K CB -0.035 32.262 32.500 -0.339 0.000 0.714 84 K HN 0.145 nan 8.250 nan 0.000 0.440 85 I N 0.430 120.971 120.570 -0.049 0.000 2.277 85 I HA -0.208 3.960 4.170 -0.004 0.000 0.243 85 I C 2.566 178.337 176.117 -0.576 0.000 1.094 85 I CA 1.416 62.614 61.300 -0.170 0.000 1.393 85 I CB -0.400 37.537 38.000 -0.105 0.000 1.078 85 I HN 0.273 nan 8.210 nan 0.000 0.417 86 T N -2.737 111.479 114.554 -0.564 0.000 3.043 86 T HA 0.071 4.419 4.350 -0.004 0.000 0.263 86 T C 1.472 175.993 174.700 -0.299 0.000 1.094 86 T CA 0.828 62.494 62.100 -0.723 0.000 1.127 86 T CB 0.073 68.743 68.868 -0.331 0.000 0.905 86 T HN 0.359 nan 8.240 nan 0.000 0.490 87 E N 0.019 120.111 120.200 -0.180 0.000 2.399 87 E HA 0.359 4.707 4.350 -0.004 0.000 0.206 87 E C 1.701 178.274 176.600 -0.046 0.000 0.812 87 E CA -0.050 56.307 56.400 -0.071 0.000 1.138 87 E CB 0.406 30.073 29.700 -0.054 0.000 1.140 87 E HN 0.313 nan 8.360 nan 0.000 0.536 88 L N 0.101 121.287 121.223 -0.062 0.000 2.509 88 L HA 0.235 4.573 4.340 -0.004 0.000 0.222 88 L C 1.280 178.144 176.870 -0.010 0.000 1.123 88 L CA 0.582 55.401 54.840 -0.035 0.000 0.856 88 L CB 0.062 42.092 42.059 -0.049 0.000 0.985 88 L HN 0.330 nan 8.230 nan 0.000 0.456 89 G N 0.847 109.638 108.800 -0.016 0.000 2.153 89 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.252 89 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.252 89 G C 0.289 175.221 174.900 0.053 0.000 0.994 89 G CA 0.100 45.220 45.100 0.033 0.000 0.698 89 G HN 0.343 nan 8.290 nan 0.000 0.521 90 K N 0.210 120.645 120.400 0.058 0.000 2.258 90 K HA 0.418 4.736 4.320 -0.004 0.000 0.264 90 K C 0.485 177.169 176.600 0.139 0.000 1.007 90 K CA 0.095 56.462 56.287 0.134 0.000 0.941 90 K CB 0.525 33.160 32.500 0.225 0.000 0.966 90 K HN 0.199 nan 8.250 nan 0.000 0.480 91 K N 1.217 121.676 120.400 0.098 0.000 2.244 91 K HA 0.524 4.842 4.320 -0.004 0.000 0.260 91 K C -1.038 175.450 176.600 -0.186 0.000 0.951 91 K CA -0.687 55.599 56.287 -0.001 0.000 0.826 91 K CB 2.012 34.518 32.500 0.010 0.000 1.108 91 K HN 0.583 nan 8.250 nan 0.000 0.433 92 A N 1.870 124.503 122.820 -0.313 0.000 2.454 92 A HA 0.374 4.691 4.320 -0.004 0.000 0.302 92 A C -0.380 177.025 177.584 -0.299 0.000 1.079 92 A CA -0.690 51.001 52.037 -0.578 0.000 0.731 92 A CB 1.020 19.398 19.000 -1.037 0.000 1.299 92 A HN 0.744 nan 8.150 nan 0.000 0.413 93 D N -0.284 119.944 120.400 -0.287 0.000 2.262 93 D HA 0.147 4.785 4.640 -0.004 0.000 0.212 93 D C 0.130 176.344 176.300 -0.144 0.000 0.964 93 D CA 1.407 55.304 54.000 -0.172 0.000 0.875 93 D CB 0.477 41.173 40.800 -0.172 0.000 0.996 93 D HN 0.235 nan 8.370 nan 0.000 0.497 94 V N 2.189 121.988 119.914 -0.192 0.000 2.588 94 V HA 0.329 4.447 4.120 -0.004 0.000 0.304 94 V C -0.617 175.451 176.094 -0.044 0.000 1.042 94 V CA -0.852 61.399 62.300 -0.082 0.000 0.877 94 V CB 3.167 34.946 31.823 -0.074 0.000 0.996 94 V HN 0.026 nan 8.190 nan 0.000 0.425 95 L N 4.496 125.736 121.223 0.028 0.000 2.349 95 L HA 0.915 5.253 4.340 -0.004 0.000 0.278 95 L C -0.368 176.612 176.870 0.182 0.000 0.996 95 L CA -0.236 54.667 54.840 0.104 0.000 0.825 95 L CB 1.310 43.404 42.059 0.058 0.000 1.243 95 L HN 0.848 nan 8.230 nan 0.000 0.412 96 A N 3.681 126.660 122.820 0.266 0.000 2.330 96 A HA 0.692 5.010 4.320 -0.004 0.000 0.313 96 A C -0.721 177.018 177.584 0.258 0.000 1.124 96 A CA -0.422 51.822 52.037 0.346 0.000 0.774 96 A CB 1.599 20.872 19.000 0.455 0.000 1.198 96 A HN 0.727 nan 8.150 nan 0.000 0.465 97 S N 1.294 117.139 115.700 0.241 0.000 2.566 97 S HA 0.616 5.084 4.470 -0.004 0.000 0.298 97 S C 0.874 175.421 174.600 -0.088 0.000 1.083 97 S CA 0.155 58.398 58.200 0.071 0.000 0.978 97 S CB 1.665 64.879 63.200 0.023 0.000 1.073 97 S HN 1.675 nan 8.310 nan 0.000 0.491 98 A N 1.990 124.628 122.820 -0.304 0.000 2.206 98 A HA 0.221 4.539 4.320 -0.004 0.000 0.211 98 A C 0.439 177.628 177.584 -0.658 0.000 1.158 98 A CA 0.594 52.097 52.037 -0.889 0.000 0.761 98 A CB -0.271 18.354 19.000 -0.625 0.000 0.801 98 A HN 0.740 nan 8.150 nan 0.000 0.473 99 D N -1.308 118.916 120.400 -0.294 0.000 2.476 99 D HA 0.253 4.891 4.640 -0.004 0.000 0.251 99 D C 0.637 176.862 176.300 -0.124 0.000 1.291 99 D CA -0.745 53.163 54.000 -0.153 0.000 0.939 99 D CB 0.389 41.162 40.800 -0.046 0.000 1.221 99 D HN 0.287 nan 8.370 nan 0.000 0.567 100 Y N 3.227 123.445 120.300 -0.137 0.000 2.193 100 Y HA -0.122 4.427 4.550 -0.002 0.000 0.285 100 Y C 1.689 177.445 175.900 -0.240 0.000 1.166 100 Y CA 1.696 59.719 58.100 -0.128 0.000 1.181 100 Y CB -0.510 37.919 38.460 -0.051 0.000 0.976 100 Y HN 0.291 nan 8.280 nan 0.000 0.520 101 A N 1.154 123.276 122.820 -1.162 0.000 2.216 101 A HA 0.026 4.344 4.320 -0.004 0.000 0.214 101 A C 2.107 179.398 177.584 -0.488 0.000 1.160 101 A CA 1.079 52.514 52.037 -1.004 0.000 0.725 101 A CB -1.046 17.389 19.000 -0.941 0.000 0.784 101 A HN 0.645 nan 8.150 nan 0.000 0.472 102 L N -0.743 120.280 121.223 -0.333 0.000 2.201 102 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 102 L C 2.194 178.957 176.870 -0.177 0.000 1.105 102 L CA 0.744 55.469 54.840 -0.191 0.000 0.775 102 L CB -0.470 41.527 42.059 -0.103 0.000 0.913 102 L HN 0.426 nan 8.230 nan 0.000 0.440 103 I N 0.380 120.808 120.570 -0.236 0.000 2.110 103 I HA -0.155 4.013 4.170 -0.004 0.000 0.236 103 I C -0.256 175.750 176.117 -0.185 0.000 1.068 103 I CA 1.195 62.379 61.300 -0.193 0.000 1.333 103 I CB -1.675 36.220 38.000 -0.174 0.000 1.054 103 I HN 0.168 nan 8.210 nan 0.000 0.402 104 P HA -0.100 nan 4.420 nan 0.000 0.221 104 P C 1.642 178.901 177.300 -0.069 0.000 1.150 104 P CA 1.720 64.753 63.100 -0.111 0.000 0.800 104 P CB -0.080 31.569 31.700 -0.086 0.000 0.787 105 S N -0.386 115.240 115.700 -0.124 0.000 2.387 105 S HA -0.008 4.460 4.470 -0.004 0.000 0.226 105 S C 1.958 176.528 174.600 -0.050 0.000 1.026 105 S CA 0.750 58.899 58.200 -0.086 0.000 0.972 105 S CB -1.264 61.863 63.200 -0.121 0.000 0.814 105 S HN 0.109 nan 8.310 nan 0.000 0.477 106 L N -0.833 120.359 121.223 -0.052 0.000 2.575 106 L HA 0.401 4.739 4.340 -0.004 0.000 0.228 106 L C 2.372 179.261 176.870 0.032 0.000 1.075 106 L CA 0.256 55.085 54.840 -0.018 0.000 0.867 106 L CB -0.125 41.910 42.059 -0.040 0.000 1.097 106 L HN 0.268 nan 8.230 nan 0.000 0.485 107 M N -1.290 118.332 119.600 0.037 0.000 2.653 107 M HA 0.155 4.632 4.480 -0.004 0.000 0.259 107 M C 0.398 176.773 176.300 0.125 0.000 1.244 107 M CA 0.206 55.573 55.300 0.112 0.000 1.163 107 M CB 0.983 33.624 32.600 0.068 0.000 1.309 107 M HN -0.169 nan 8.290 nan 0.000 0.509 108 V N 3.779 123.741 119.914 0.080 0.000 2.555 108 V HA 0.115 4.233 4.120 -0.004 0.000 0.286 108 V C -1.455 174.677 176.094 0.065 0.000 1.044 108 V CA -0.547 61.804 62.300 0.085 0.000 1.026 108 V CB 0.552 32.443 31.823 0.115 0.000 0.981 108 V HN 0.267 nan 8.190 nan 0.000 0.480 109 P HA 0.175 nan 4.420 nan 0.000 0.275 109 P C 0.873 178.170 177.300 -0.005 0.000 1.310 109 P CA -0.008 63.117 63.100 0.041 0.000 0.904 109 P CB 0.709 32.431 31.700 0.036 0.000 1.381 110 E N -0.403 119.771 120.200 -0.043 0.000 2.107 110 E HA -0.133 4.214 4.350 -0.004 0.000 0.191 110 E C 0.666 177.036 176.600 -0.383 0.000 0.982 110 E CA 1.125 57.387 56.400 -0.230 0.000 0.809 110 E CB 0.002 29.516 29.700 -0.310 0.000 0.756 110 E HN 0.272 nan 8.360 nan 0.000 0.459 111 Y N -1.293 119.014 120.300 0.012 0.000 2.444 111 Y HA 0.431 4.978 4.550 -0.004 0.000 0.252 111 Y C 0.250 176.142 175.900 -0.013 0.000 1.091 111 Y CA 0.128 58.230 58.100 0.004 0.000 1.276 111 Y CB 1.351 39.813 38.460 0.003 0.000 1.170 111 Y HN -0.030 nan 8.280 nan 0.000 0.517 112 A N -0.777 122.106 122.820 0.105 0.000 2.572 112 A HA 0.629 4.946 4.320 -0.004 0.000 0.295 112 A C -0.846 176.776 177.584 0.062 0.000 1.072 112 A CA -0.494 51.559 52.037 0.027 0.000 0.691 112 A CB 1.039 20.020 19.000 -0.032 0.000 1.291 112 A HN 0.026 nan 8.150 nan 0.000 0.404 113 D N -0.126 120.324 120.400 0.083 0.000 2.498 113 D HA 0.184 4.822 4.640 -0.004 0.000 0.223 113 D C -0.130 176.354 176.300 0.306 0.000 1.125 113 D CA 0.879 54.994 54.000 0.192 0.000 0.835 113 D CB 0.495 41.431 40.800 0.227 0.000 1.086 113 D HN 0.630 nan 8.370 nan 0.000 0.510 114 W N 0.985 122.359 121.300 0.124 0.000 3.025 114 W HA 0.537 5.196 4.660 -0.002 0.000 0.343 114 W C -1.746 174.903 176.519 0.217 0.000 1.246 114 W CA -1.202 56.193 57.345 0.084 0.000 1.178 114 W CB 0.161 29.631 29.460 0.017 0.000 1.463 114 W HN -0.150 nan 8.180 nan 0.000 0.578 115 Y N -0.452 120.046 120.300 0.330 0.000 2.581 115 Y HA 0.806 5.355 4.550 -0.002 0.000 0.337 115 Y C -1.437 174.708 175.900 0.409 0.000 1.108 115 Y CA -1.667 56.542 58.100 0.183 0.000 1.033 115 Y CB 1.065 39.598 38.460 0.122 0.000 1.318 115 Y HN 0.774 nan 8.280 nan 0.000 0.459 116 A N 1.875 125.009 122.820 0.524 0.000 2.343 116 A HA 0.863 5.180 4.320 -0.004 0.000 0.308 116 A C -0.777 177.060 177.584 0.421 0.000 1.092 116 A CA -0.503 51.776 52.037 0.404 0.000 0.751 116 A CB 0.736 19.976 19.000 0.401 0.000 1.203 116 A HN 1.534 nan 8.150 nan 0.000 0.452 117 A N 1.984 124.959 122.820 0.259 0.000 2.347 117 A HA 0.543 4.861 4.320 -0.004 0.000 0.287 117 A C 0.243 177.900 177.584 0.123 0.000 1.199 117 A CA -0.061 52.044 52.037 0.115 0.000 0.851 117 A CB -0.724 18.212 19.000 -0.107 0.000 1.118 117 A HN 1.724 nan 8.150 nan 0.000 0.525 118 F N 1.159 121.115 119.950 0.010 0.000 2.740 118 F HA 0.706 5.230 4.527 -0.004 0.000 0.304 118 F C 0.482 176.153 175.800 -0.215 0.000 1.098 118 F CA 0.018 57.965 58.000 -0.089 0.000 1.258 118 F CB 0.113 39.056 39.000 -0.094 0.000 1.061 118 F HN 0.613 nan 8.300 nan 0.000 0.598 119 A N 0.897 123.291 122.820 -0.710 0.000 2.594 119 A HA 0.859 5.176 4.320 -0.004 0.000 0.291 119 A C -0.865 176.545 177.584 -0.290 0.000 1.105 119 A CA -1.019 50.653 52.037 -0.609 0.000 0.694 119 A CB 1.581 19.933 19.000 -1.079 0.000 1.291 119 A HN 0.153 nan 8.150 nan 0.000 0.410 120 R N 0.604 120.992 120.500 -0.187 0.000 2.919 120 R HA 0.684 5.022 4.340 -0.004 0.000 0.260 120 R C -1.009 175.296 176.300 0.008 0.000 1.067 120 R CA -0.857 55.231 56.100 -0.019 0.000 1.003 120 R CB 1.785 32.078 30.300 -0.013 0.000 1.192 120 R HN 0.833 nan 8.270 nan 0.000 0.488 121 N N -0.096 118.659 118.700 0.092 0.000 3.277 121 N HA 0.158 4.896 4.740 -0.004 0.000 0.278 121 N C -1.903 173.678 175.510 0.118 0.000 1.544 121 N CA -0.488 52.622 53.050 0.100 0.000 0.869 121 N CB 2.315 40.872 38.487 0.116 0.000 1.584 121 N HN 0.484 nan 8.380 nan 0.000 0.564 122 Q N 1.102 120.995 119.800 0.155 0.000 2.295 122 Q HA 0.354 4.692 4.340 -0.004 0.000 0.268 122 Q C -1.310 174.744 176.000 0.090 0.000 1.010 122 Q CA -0.611 55.243 55.803 0.085 0.000 0.856 122 Q CB 1.365 30.117 28.738 0.023 0.000 1.349 122 Q HN 0.478 nan 8.270 nan 0.000 0.412 123 M N 4.490 124.093 119.600 0.004 0.000 2.162 123 M HA 0.309 4.787 4.480 -0.004 0.000 0.356 123 M C -0.282 175.957 176.300 -0.102 0.000 1.303 123 M CA -0.117 55.136 55.300 -0.078 0.000 1.116 123 M CB -0.178 32.350 32.600 -0.120 0.000 1.632 123 M HN 0.631 nan 8.290 nan 0.000 0.469 124 I N 1.481 121.986 120.570 -0.109 0.000 3.206 124 I HA 0.701 4.869 4.170 -0.004 0.000 0.313 124 I C -1.193 174.843 176.117 -0.135 0.000 1.103 124 I CA -1.209 60.025 61.300 -0.110 0.000 0.985 124 I CB 1.372 39.320 38.000 -0.086 0.000 1.240 124 I HN 0.448 nan 8.210 nan 0.000 0.464 125 L N 2.702 123.835 121.223 -0.150 0.000 2.276 125 L HA 0.860 5.198 4.340 -0.004 0.000 0.286 125 L C -0.015 176.939 176.870 0.140 0.000 1.024 125 L CA -0.153 54.588 54.840 -0.164 0.000 0.826 125 L CB 0.528 42.350 42.059 -0.395 0.000 1.211 125 L HN 0.927 nan 8.230 nan 0.000 0.422 126 A N 4.840 127.743 122.820 0.139 0.000 2.302 126 A HA 0.729 5.046 4.320 -0.004 0.000 0.285 126 A C -1.157 176.539 177.584 0.186 0.000 1.105 126 A CA -0.149 51.990 52.037 0.170 0.000 0.816 126 A CB 0.473 19.525 19.000 0.087 0.000 1.067 126 A HN 0.822 nan 8.150 nan 0.000 0.489 127 Y N -1.398 118.856 120.300 -0.077 0.000 2.713 127 Y HA 0.714 5.261 4.550 -0.004 0.000 0.335 127 Y C -0.137 175.667 175.900 -0.159 0.000 1.222 127 Y CA -0.448 57.533 58.100 -0.199 0.000 1.061 127 Y CB 0.688 39.087 38.460 -0.101 0.000 1.314 127 Y HN 0.883 nan 8.280 nan 0.000 0.453 128 T N -1.993 112.525 114.554 -0.060 0.000 2.762 128 T HA 0.293 4.641 4.350 -0.004 0.000 0.272 128 T C 0.221 174.972 174.700 0.085 0.000 0.982 128 T CA -0.298 61.783 62.100 -0.032 0.000 1.013 128 T CB 0.967 69.821 68.868 -0.023 0.000 1.309 128 T HN 0.833 nan 8.240 nan 0.000 0.572 129 N N -0.096 118.636 118.700 0.053 0.000 2.459 129 N HA -0.045 4.693 4.740 -0.004 0.000 0.181 129 N C 1.115 176.641 175.510 0.026 0.000 1.046 129 N CA 0.766 53.853 53.050 0.061 0.000 0.904 129 N CB -0.493 38.019 38.487 0.041 0.000 0.964 129 N HN 0.792 nan 8.380 nan 0.000 0.444 130 E N -0.139 120.061 120.200 -0.000 0.000 2.478 130 E HA 0.140 4.488 4.350 -0.004 0.000 0.194 130 E C -0.296 176.260 176.600 -0.073 0.000 1.045 130 E CA -0.054 56.325 56.400 -0.034 0.000 0.868 130 E CB 0.222 29.902 29.700 -0.033 0.000 0.885 130 E HN 0.195 nan 8.360 nan 0.000 0.505 131 S N 1.738 117.388 115.700 -0.083 0.000 2.549 131 S HA 0.092 4.560 4.470 -0.004 0.000 0.279 131 S C 0.080 174.584 174.600 -0.160 0.000 1.321 131 S CA -0.121 57.965 58.200 -0.190 0.000 1.054 131 S CB 0.716 63.730 63.200 -0.309 0.000 0.899 131 S HN 0.088 nan 8.310 nan 0.000 0.497 132 K N 2.015 122.311 120.400 -0.174 0.000 2.412 132 K HA 0.055 4.373 4.320 -0.004 0.000 0.281 132 K C -0.457 176.136 176.600 -0.012 0.000 1.027 132 K CA 0.100 56.266 56.287 -0.202 0.000 0.989 132 K CB -0.021 32.388 32.500 -0.152 0.000 0.935 132 K HN 0.681 nan 8.250 nan 0.000 0.475 133 Y N -0.470 119.843 120.300 0.021 0.000 4.409 133 Y HA -0.260 4.287 4.550 -0.004 0.000 0.228 133 Y C 1.415 177.317 175.900 0.002 0.000 1.108 133 Y CA 0.545 58.659 58.100 0.022 0.000 1.955 133 Y CB -2.221 36.255 38.460 0.027 0.000 1.615 133 Y HN 0.989 nan 8.280 nan 0.000 0.665 134 G N 0.066 108.898 108.800 0.053 0.000 2.471 134 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.219 134 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.219 134 G C 1.044 175.964 174.900 0.033 0.000 1.125 134 G CA 1.125 46.187 45.100 -0.063 0.000 0.775 134 G HN 0.575 nan 8.290 nan 0.000 0.548 135 D N 0.620 121.059 120.400 0.065 0.000 2.224 135 D HA 0.002 4.639 4.640 -0.004 0.000 0.205 135 D C 1.863 178.197 176.300 0.056 0.000 0.965 135 D CA 0.763 54.807 54.000 0.073 0.000 0.852 135 D CB -0.052 40.779 40.800 0.051 0.000 0.947 135 D HN 0.460 nan 8.370 nan 0.000 0.494 136 E N -0.315 119.915 120.200 0.050 0.000 2.498 136 E HA 0.213 4.560 4.350 -0.004 0.000 0.203 136 E C 0.169 176.764 176.600 -0.009 0.000 1.013 136 E CA -0.290 56.131 56.400 0.034 0.000 0.927 136 E CB 1.012 30.750 29.700 0.063 0.000 1.012 136 E HN 0.303 nan 8.360 nan 0.000 0.482 137 I N 2.523 123.067 120.570 -0.043 0.000 2.396 137 I HA 0.122 4.290 4.170 -0.004 0.000 0.292 137 I C -0.563 175.534 176.117 -0.032 0.000 0.999 137 I CA -0.343 60.896 61.300 -0.102 0.000 1.310 137 I CB 0.471 38.324 38.000 -0.245 0.000 1.404 137 I HN 0.059 nan 8.210 nan 0.000 0.496 138 N N 2.105 120.807 118.700 0.003 0.000 3.204 138 N HA 0.334 5.072 4.740 -0.004 0.000 0.285 138 N C 0.110 175.714 175.510 0.157 0.000 1.536 138 N CA -0.620 52.475 53.050 0.075 0.000 0.832 138 N CB 0.639 39.167 38.487 0.068 0.000 1.645 138 N HN 0.311 nan 8.380 nan 0.000 0.586 139 T N -0.982 113.691 114.554 0.198 0.000 2.759 139 T HA -0.127 4.220 4.350 -0.004 0.000 0.269 139 T C 0.479 175.461 174.700 0.470 0.000 1.042 139 T CA 1.619 63.913 62.100 0.323 0.000 1.140 139 T CB -0.487 68.528 68.868 0.245 0.000 0.864 139 T HN 0.483 nan 8.240 nan 0.000 0.455 140 D N 1.320 121.891 120.400 0.286 0.000 2.277 140 D HA -0.031 4.607 4.640 -0.004 0.000 0.208 140 D C 1.639 177.880 176.300 -0.098 0.000 0.962 140 D CA 0.769 54.912 54.000 0.238 0.000 0.865 140 D CB -0.087 40.809 40.800 0.161 0.000 0.939 140 D HN 0.550 nan 8.370 nan 0.000 0.510 141 N N -0.195 118.373 118.700 -0.219 0.000 2.143 141 N HA -0.059 4.678 4.740 -0.004 0.000 0.229 141 N C 1.642 176.743 175.510 -0.681 0.000 1.294 141 N CA -0.347 52.367 53.050 -0.559 0.000 0.883 141 N CB -0.954 37.330 38.487 -0.339 0.000 1.148 141 N HN 0.285 nan 8.380 nan 0.000 0.511 142 W N 1.829 122.852 121.300 -0.461 0.000 2.321 142 W HA -0.229 4.428 4.660 -0.005 0.000 0.306 142 W C 1.194 177.448 176.519 -0.442 0.000 1.217 142 W CA 1.164 58.255 57.345 -0.424 0.000 1.257 142 W CB -1.364 27.921 29.460 -0.293 0.000 1.145 142 W HN 0.144 nan 8.180 nan 0.000 0.509 143 Y N 0.604 120.193 120.300 -1.185 0.000 2.373 143 Y HA 0.083 4.631 4.550 -0.003 0.000 0.293 143 Y C 2.218 177.776 175.900 -0.570 0.000 1.129 143 Y CA 1.334 58.814 58.100 -1.032 0.000 1.226 143 Y CB -1.268 36.323 38.460 -1.447 0.000 1.000 143 Y HN -0.134 nan 8.280 nan 0.000 0.549 144 E N 1.123 120.769 120.200 -0.923 0.000 2.152 144 E HA -0.098 4.250 4.350 -0.004 0.000 0.192 144 E C 2.197 178.557 176.600 -0.400 0.000 0.983 144 E CA 0.845 56.901 56.400 -0.573 0.000 0.818 144 E CB -0.052 29.275 29.700 -0.623 0.000 0.758 144 E HN 0.528 nan 8.360 nan 0.000 0.467 145 I N 1.024 121.341 120.570 -0.421 0.000 2.252 145 I HA -0.196 3.971 4.170 -0.004 0.000 0.245 145 I C 2.488 178.489 176.117 -0.192 0.000 1.102 145 I CA 0.878 61.978 61.300 -0.333 0.000 1.385 145 I CB -0.994 36.811 38.000 -0.324 0.000 1.064 145 I HN 0.092 nan 8.210 nan 0.000 0.414 146 L N 0.065 121.162 121.223 -0.210 0.000 2.201 146 L HA -0.141 4.197 4.340 -0.004 0.000 0.212 146 L C 2.694 179.581 176.870 0.027 0.000 1.105 146 L CA 0.916 55.702 54.840 -0.091 0.000 0.775 146 L CB -0.544 41.340 42.059 -0.292 0.000 0.913 146 L HN 0.204 nan 8.230 nan 0.000 0.440 147 R N 0.016 120.479 120.500 -0.063 0.000 2.115 147 R HA -0.032 4.305 4.340 -0.004 0.000 0.230 147 R C 0.610 176.911 176.300 0.003 0.000 1.111 147 R CA 0.371 56.458 56.100 -0.021 0.000 0.976 147 R CB -0.028 30.226 30.300 -0.076 0.000 0.870 147 R HN 0.328 nan 8.270 nan 0.000 0.445 148 R N 1.096 121.575 120.500 -0.035 0.000 2.538 148 R HA -0.024 4.314 4.340 -0.004 0.000 0.282 148 R C -1.900 174.432 176.300 0.052 0.000 1.009 148 R CA -1.035 55.048 56.100 -0.029 0.000 1.063 148 R CB 0.096 30.329 30.300 -0.111 0.000 0.945 148 R HN 0.033 nan 8.270 nan 0.000 0.414 149 P HA -0.136 nan 4.420 nan 0.000 0.223 149 P C 0.350 177.688 177.300 0.064 0.000 1.151 149 P CA 1.059 64.189 63.100 0.051 0.000 0.787 149 P CB 0.153 31.871 31.700 0.031 0.000 0.788 150 D N -1.239 119.214 120.400 0.089 0.000 2.340 150 D HA -0.010 4.628 4.640 -0.004 0.000 0.220 150 D C 0.171 176.555 176.300 0.139 0.000 1.039 150 D CA 0.260 54.322 54.000 0.104 0.000 0.866 150 D CB -0.244 40.629 40.800 0.122 0.000 0.913 150 D HN 0.007 nan 8.370 nan 0.000 0.523 151 V N 1.139 121.158 119.914 0.175 0.000 2.370 151 V HA 0.286 4.404 4.120 -0.004 0.000 0.279 151 V C 0.246 176.469 176.094 0.215 0.000 1.029 151 V CA -0.804 61.640 62.300 0.241 0.000 0.870 151 V CB 1.369 33.386 31.823 0.323 0.000 0.984 151 V HN 0.017 nan 8.190 nan 0.000 0.451 152 R N 4.109 124.700 120.500 0.152 0.000 2.460 152 R HA 0.624 4.962 4.340 -0.004 0.000 0.303 152 R C -1.375 175.012 176.300 0.146 0.000 0.968 152 R CA -0.490 55.628 56.100 0.030 0.000 0.889 152 R CB 1.474 31.754 30.300 -0.034 0.000 1.123 152 R HN 0.768 nan 8.270 nan 0.000 0.455 153 Y N -0.306 120.080 120.300 0.144 0.000 2.605 153 Y HA 0.839 5.386 4.550 -0.004 0.000 0.343 153 Y C -0.320 175.677 175.900 0.163 0.000 1.036 153 Y CA -1.374 56.842 58.100 0.193 0.000 1.065 153 Y CB 1.499 40.135 38.460 0.294 0.000 1.288 153 Y HN 0.606 nan 8.280 nan 0.000 0.481 154 G N 0.835 109.861 108.800 0.377 0.000 2.571 154 G HA2 0.697 4.654 3.960 -0.004 0.000 0.304 154 G HA3 0.697 4.654 3.960 -0.004 0.000 0.304 154 G C -1.949 173.199 174.900 0.413 0.000 1.314 154 G CA -1.008 44.210 45.100 0.196 0.000 0.975 154 G HN 0.921 nan 8.290 nan 0.000 0.485 155 F N -0.123 119.940 119.950 0.188 0.000 2.686 155 F HA 0.806 5.329 4.527 -0.007 0.000 0.311 155 F C 0.079 175.902 175.800 0.038 0.000 1.128 155 F CA -1.341 56.733 58.000 0.123 0.000 0.946 155 F CB 1.055 40.101 39.000 0.076 0.000 1.336 155 F HN 0.653 nan 8.300 nan 0.000 0.457 156 S N 0.461 116.279 115.700 0.196 0.000 2.686 156 S HA 0.345 4.813 4.470 -0.004 0.000 0.270 156 S C -0.361 174.325 174.600 0.144 0.000 1.194 156 S CA -0.821 57.425 58.200 0.077 0.000 0.990 156 S CB 0.746 63.967 63.200 0.036 0.000 1.029 156 S HN 0.812 nan 8.310 nan 0.000 0.560 157 N N 1.907 120.645 118.700 0.063 0.000 2.438 157 N HA 0.201 4.939 4.740 -0.004 0.000 0.267 157 N C -1.919 173.651 175.510 0.101 0.000 1.222 157 N CA -1.854 51.245 53.050 0.080 0.000 0.930 157 N CB 0.736 39.241 38.487 0.030 0.000 1.083 157 N HN 0.294 nan 8.380 nan 0.000 0.476 158 P HA -0.008 nan 4.420 nan 0.000 0.223 158 P C 0.666 178.077 177.300 0.185 0.000 1.151 158 P CA 0.742 63.944 63.100 0.171 0.000 0.787 158 P CB 0.387 32.188 31.700 0.168 0.000 0.788 159 N N -0.531 118.238 118.700 0.116 0.000 2.381 159 N HA -0.095 4.643 4.740 -0.004 0.000 0.182 159 N C 0.798 176.352 175.510 0.073 0.000 1.025 159 N CA 1.189 54.288 53.050 0.083 0.000 0.888 159 N CB -0.252 38.265 38.487 0.050 0.000 0.965 159 N HN 0.213 nan 8.380 nan 0.000 0.438 160 D N -0.952 119.484 120.400 0.059 0.000 2.469 160 D HA 0.061 4.699 4.640 -0.004 0.000 0.240 160 D C -0.381 175.920 176.300 0.001 0.000 1.087 160 D CA 0.287 54.300 54.000 0.020 0.000 0.876 160 D CB 0.701 41.497 40.800 -0.005 0.000 1.160 160 D HN 0.042 nan 8.370 nan 0.000 0.497 161 D N -0.576 119.810 120.400 -0.024 0.000 2.757 161 D HA 0.257 4.895 4.640 -0.004 0.000 0.249 161 D C -2.000 174.063 176.300 -0.394 0.000 1.168 161 D CA -2.161 51.765 54.000 -0.122 0.000 0.870 161 D CB 2.874 43.632 40.800 -0.069 0.000 1.411 161 D HN -0.327 nan 8.370 nan 0.000 0.525 162 P HA -0.153 nan 4.420 nan 0.000 0.216 162 P C 0.982 177.787 177.300 -0.825 0.000 1.153 162 P CA 1.818 64.175 63.100 -1.239 0.000 0.858 162 P CB 0.227 31.591 31.700 -0.560 0.000 0.789 163 A N -0.376 122.222 122.820 -0.370 0.000 1.940 163 A HA -0.138 4.180 4.320 -0.004 0.000 0.219 163 A C 2.483 179.909 177.584 -0.263 0.000 1.176 163 A CA 2.180 53.989 52.037 -0.381 0.000 0.631 163 A CB -1.870 16.916 19.000 -0.356 0.000 0.814 163 A HN 0.297 nan 8.150 nan 0.000 0.446 164 G N -0.671 108.019 108.800 -0.183 0.000 2.418 164 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.217 164 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.217 164 G C 1.461 176.333 174.900 -0.046 0.000 1.158 164 G CA 1.301 46.387 45.100 -0.024 0.000 0.771 164 G HN 0.838 nan 8.290 nan 0.000 0.545 165 Y N 0.152 120.413 120.300 -0.064 0.000 2.395 165 Y HA 0.332 4.880 4.550 -0.004 0.000 0.293 165 Y C 2.624 178.434 175.900 -0.150 0.000 1.123 165 Y CA 0.204 58.243 58.100 -0.102 0.000 1.227 165 Y CB -0.479 37.932 38.460 -0.081 0.000 1.012 165 Y HN 0.029 nan 8.280 nan 0.000 0.552 166 R N 1.010 121.477 120.500 -0.056 0.000 2.092 166 R HA -0.117 4.221 4.340 -0.004 0.000 0.231 166 R C 2.596 178.782 176.300 -0.189 0.000 1.119 166 R CA 1.451 57.497 56.100 -0.089 0.000 0.970 166 R CB -0.424 29.778 30.300 -0.164 0.000 0.864 166 R HN 0.587 nan 8.270 nan 0.000 0.440 167 S N 0.893 116.407 115.700 -0.310 0.000 2.370 167 S HA -0.217 4.251 4.470 -0.004 0.000 0.226 167 S C 1.888 176.126 174.600 -0.603 0.000 1.033 167 S CA 0.960 58.772 58.200 -0.647 0.000 1.011 167 S CB -0.193 62.481 63.200 -0.876 0.000 0.852 167 S HN 0.216 nan 8.310 nan 0.000 0.457 168 Q N 0.908 120.477 119.800 -0.385 0.000 2.084 168 Q HA 0.077 4.414 4.340 -0.004 0.000 0.202 168 Q C 2.354 178.296 176.000 -0.097 0.000 0.978 168 Q CA 1.442 57.160 55.803 -0.141 0.000 0.844 168 Q CB -0.573 28.127 28.738 -0.064 0.000 0.898 168 Q HN 0.659 nan 8.270 nan 0.000 0.426 169 M N -0.254 119.280 119.600 -0.111 0.000 2.099 169 M HA -0.141 4.336 4.480 -0.004 0.000 0.262 169 M C 2.310 178.575 176.300 -0.058 0.000 1.067 169 M CA 1.055 56.299 55.300 -0.093 0.000 1.124 169 M CB -0.271 32.293 32.600 -0.061 0.000 1.353 169 M HN -0.038 nan 8.290 nan 0.000 0.410 170 V N 0.042 119.921 119.914 -0.058 0.000 2.295 170 V HA -0.275 3.842 4.120 -0.004 0.000 0.246 170 V C 2.309 178.493 176.094 0.149 0.000 1.049 170 V CA 2.370 64.677 62.300 0.012 0.000 1.024 170 V CB -1.046 30.768 31.823 -0.014 0.000 0.648 170 V HN 0.519 nan 8.190 nan 0.000 0.447 171 T N -0.983 113.665 114.554 0.157 0.000 2.746 171 T HA -0.234 4.114 4.350 -0.004 0.000 0.267 171 T C 1.935 176.783 174.700 0.246 0.000 1.039 171 T CA 1.439 63.725 62.100 0.309 0.000 1.142 171 T CB -0.254 68.765 68.868 0.251 0.000 0.866 171 T HN 0.350 nan 8.240 nan 0.000 0.444 172 Q N 0.800 120.656 119.800 0.092 0.000 2.046 172 Q HA 0.027 4.365 4.340 -0.004 0.000 0.200 172 Q C 2.372 178.374 176.000 0.004 0.000 0.975 172 Q CA 1.219 56.974 55.803 -0.079 0.000 0.836 172 Q CB -0.506 27.981 28.738 -0.418 0.000 0.896 172 Q HN 0.502 nan 8.270 nan 0.000 0.428 173 L N 0.423 121.665 121.223 0.032 0.000 2.187 173 L HA -0.178 4.160 4.340 -0.004 0.000 0.213 173 L C 2.425 179.374 176.870 0.131 0.000 1.100 173 L CA 0.890 55.775 54.840 0.076 0.000 0.765 173 L CB -0.584 41.530 42.059 0.092 0.000 0.904 173 L HN 0.158 nan 8.230 nan 0.000 0.437 174 A N -0.231 122.707 122.820 0.197 0.000 2.019 174 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 174 A C 2.153 179.850 177.584 0.188 0.000 1.164 174 A CA 1.422 53.644 52.037 0.307 0.000 0.644 174 A CB -0.315 18.909 19.000 0.373 0.000 0.805 174 A HN 0.473 nan 8.150 nan 0.000 0.449 175 E N -0.670 119.575 120.200 0.076 0.000 2.058 175 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 175 E C 2.234 178.857 176.600 0.038 0.000 0.997 175 E CA 1.420 57.834 56.400 0.023 0.000 0.801 175 E CB -0.214 29.496 29.700 0.016 0.000 0.746 175 E HN 0.601 nan 8.360 nan 0.000 0.450 176 S N -0.409 115.323 115.700 0.054 0.000 2.414 176 S HA -0.127 4.341 4.470 -0.004 0.000 0.227 176 S C 1.856 176.472 174.600 0.028 0.000 1.022 176 S CA 0.496 58.718 58.200 0.037 0.000 0.958 176 S CB -0.191 63.033 63.200 0.041 0.000 0.797 176 S HN 0.347 nan 8.310 nan 0.000 0.493 177 Y N 0.651 120.899 120.300 -0.087 0.000 2.200 177 Y HA -0.045 4.503 4.550 -0.004 0.000 0.290 177 Y C 1.259 176.984 175.900 -0.292 0.000 1.137 177 Y CA 1.710 59.673 58.100 -0.228 0.000 1.163 177 Y CB -0.227 38.013 38.460 -0.367 0.000 0.988 177 Y HN 0.373 nan 8.280 nan 0.000 0.518 178 Y N 0.259 120.578 120.300 0.033 0.000 2.457 178 Y HA 0.168 4.716 4.550 -0.004 0.000 0.263 178 Y C 0.286 176.140 175.900 -0.076 0.000 1.164 178 Y CA 0.096 58.170 58.100 -0.043 0.000 1.274 178 Y CB -0.753 37.641 38.460 -0.111 0.000 1.097 178 Y HN 0.147 nan 8.280 nan 0.000 0.523 179 N N 1.159 119.876 118.700 0.029 0.000 2.725 179 N HA -0.224 4.514 4.740 -0.004 0.000 0.251 179 N C -1.308 174.210 175.510 0.013 0.000 1.031 179 N CA 0.828 53.882 53.050 0.006 0.000 0.720 179 N CB -0.719 37.761 38.487 -0.013 0.000 0.930 179 N HN 0.239 nan 8.380 nan 0.000 0.543 180 D N 0.509 120.908 120.400 -0.003 0.000 2.346 180 D HA 0.079 4.717 4.640 -0.004 0.000 0.255 180 D C -0.110 176.168 176.300 -0.037 0.000 1.276 180 D CA -0.576 53.407 54.000 -0.029 0.000 0.941 180 D CB 0.469 41.221 40.800 -0.079 0.000 1.199 180 D HN 0.246 nan 8.370 nan 0.000 0.537 181 D N 2.527 122.920 120.400 -0.012 0.000 2.338 181 D HA -0.076 4.562 4.640 -0.004 0.000 0.239 181 D C 0.889 177.196 176.300 0.011 0.000 1.095 181 D CA 0.040 54.040 54.000 0.001 0.000 0.888 181 D CB 0.233 41.037 40.800 0.006 0.000 0.899 181 D HN 0.280 nan 8.370 nan 0.000 0.525 182 M N -0.224 119.374 119.600 -0.004 0.000 2.306 182 M HA 0.265 4.743 4.480 -0.004 0.000 0.292 182 M C 1.648 177.945 176.300 -0.006 0.000 1.018 182 M CA -0.231 55.072 55.300 0.005 0.000 1.007 182 M CB 0.266 32.866 32.600 0.001 0.000 1.510 182 M HN 0.022 nan 8.290 nan 0.000 0.537 183 I N -0.611 119.935 120.570 -0.041 0.000 2.163 183 I HA -0.343 3.825 4.170 -0.004 0.000 0.243 183 I C 2.348 178.468 176.117 0.006 0.000 1.085 183 I CA 1.692 62.944 61.300 -0.079 0.000 1.347 183 I CB -0.571 37.281 38.000 -0.247 0.000 1.044 183 I HN 0.176 nan 8.210 nan 0.000 0.408 184 Y N 1.390 121.663 120.300 -0.046 0.000 2.263 184 Y HA -0.258 4.288 4.550 -0.006 0.000 0.292 184 Y C 2.314 178.214 175.900 0.001 0.000 1.130 184 Y CA 1.613 59.701 58.100 -0.021 0.000 1.179 184 Y CB -0.236 38.210 38.460 -0.023 0.000 0.998 184 Y HN 0.200 nan 8.280 nan 0.000 0.532 185 D N -0.212 120.206 120.400 0.031 0.000 2.097 185 D HA -0.185 4.453 4.640 -0.004 0.000 0.197 185 D C 1.290 177.561 176.300 -0.049 0.000 0.984 185 D CA 1.700 55.694 54.000 -0.010 0.000 0.826 185 D CB 0.014 40.835 40.800 0.035 0.000 0.973 185 D HN 0.387 nan 8.370 nan 0.000 0.460 186 D N 0.264 120.647 120.400 -0.028 0.000 2.117 186 D HA -0.075 4.563 4.640 -0.004 0.000 0.198 186 D C 2.310 178.617 176.300 0.012 0.000 0.982 186 D CA 0.505 54.501 54.000 -0.007 0.000 0.828 186 D CB -0.180 40.619 40.800 -0.001 0.000 0.967 186 D HN 0.334 nan 8.370 nan 0.000 0.464 187 L N -0.485 120.729 121.223 -0.015 0.000 2.127 187 L HA 0.005 4.343 4.340 -0.004 0.000 0.203 187 L C 2.128 179.032 176.870 0.057 0.000 1.080 187 L CA 0.712 55.599 54.840 0.078 0.000 0.768 187 L CB -0.113 41.951 42.059 0.009 0.000 0.924 187 L HN 0.010 nan 8.230 nan 0.000 0.444 188 M N -1.320 118.137 119.600 -0.238 0.000 2.925 188 M HA 0.104 4.581 4.480 -0.004 0.000 0.249 188 M C 2.174 178.326 176.300 -0.247 0.000 1.439 188 M CA 0.886 55.986 55.300 -0.333 0.000 1.217 188 M CB -0.405 31.687 32.600 -0.846 0.000 1.245 188 M HN 0.100 nan 8.290 nan 0.000 0.552 189 L N 0.453 121.504 121.223 -0.287 0.000 2.056 189 L HA -0.034 4.304 4.340 -0.004 0.000 0.207 189 L C 2.540 179.390 176.870 -0.032 0.000 1.078 189 L CA 1.210 55.991 54.840 -0.098 0.000 0.749 189 L CB -0.806 41.237 42.059 -0.027 0.000 0.901 189 L HN 0.266 nan 8.230 nan 0.000 0.433 190 A N -0.479 122.323 122.820 -0.029 0.000 2.168 190 A HA -0.072 4.246 4.320 -0.004 0.000 0.215 190 A C 1.650 179.239 177.584 0.009 0.000 1.152 190 A CA 1.029 53.065 52.037 -0.002 0.000 0.716 190 A CB -0.241 18.762 19.000 0.004 0.000 0.794 190 A HN 0.451 nan 8.150 nan 0.000 0.465 191 N N -0.828 117.881 118.700 0.014 0.000 2.181 191 N HA 0.052 4.789 4.740 -0.004 0.000 0.207 191 N C 0.360 175.892 175.510 0.036 0.000 1.182 191 N CA 1.035 54.102 53.050 0.027 0.000 0.893 191 N CB 0.896 39.413 38.487 0.051 0.000 1.032 191 N HN 0.615 nan 8.380 nan 0.000 0.513 192 T N -4.425 110.152 114.554 0.038 0.000 2.716 192 T HA 0.532 4.879 4.350 -0.004 0.000 0.286 192 T C 0.864 175.590 174.700 0.044 0.000 1.052 192 T CA -0.586 61.548 62.100 0.056 0.000 1.024 192 T CB 1.585 70.519 68.868 0.109 0.000 1.349 192 T HN -0.116 nan 8.240 nan 0.000 0.525 193 G N -0.221 108.611 108.800 0.053 0.000 3.042 193 G HA2 0.270 4.228 3.960 -0.004 0.000 0.212 193 G HA3 0.270 4.228 3.960 -0.004 0.000 0.212 193 G C 0.478 175.417 174.900 0.066 0.000 1.166 193 G CA -0.372 44.757 45.100 0.048 0.000 0.767 193 G HN 0.631 nan 8.290 nan 0.000 0.546 194 M N 1.889 121.540 119.600 0.085 0.000 2.243 194 M HA 0.307 4.785 4.480 -0.004 0.000 0.341 194 M C 0.611 176.989 176.300 0.130 0.000 1.130 194 M CA 0.281 55.653 55.300 0.119 0.000 1.162 194 M CB 1.141 33.827 32.600 0.143 0.000 1.497 194 M HN 0.150 nan 8.290 nan 0.000 0.456 195 T N 0.915 115.569 114.554 0.166 0.000 2.930 195 T HA 0.786 5.134 4.350 -0.004 0.000 0.290 195 T C -0.979 173.861 174.700 0.233 0.000 1.052 195 T CA -1.058 61.141 62.100 0.164 0.000 1.017 195 T CB 1.746 70.668 68.868 0.091 0.000 1.137 195 T HN 0.668 nan 8.240 nan 0.000 0.511 196 L N 1.776 123.117 121.223 0.198 0.000 2.386 196 L HA 0.782 5.119 4.340 -0.004 0.000 0.271 196 L C -0.268 176.687 176.870 0.140 0.000 0.993 196 L CA -0.321 54.615 54.840 0.161 0.000 0.819 196 L CB 2.155 44.279 42.059 0.108 0.000 1.294 196 L HN 1.184 nan 8.230 nan 0.000 0.414 197 T N -0.636 114.006 114.554 0.147 0.000 2.926 197 T HA 0.629 4.977 4.350 -0.004 0.000 0.289 197 T C -0.458 174.267 174.700 0.041 0.000 1.054 197 T CA -0.724 61.438 62.100 0.104 0.000 1.015 197 T CB 1.804 70.771 68.868 0.165 0.000 1.167 197 T HN 0.482 nan 8.240 nan 0.000 0.526 198 T N 1.759 116.330 114.554 0.028 0.000 2.792 198 T HA 0.418 4.765 4.350 -0.004 0.000 0.280 198 T C -0.203 174.500 174.700 0.006 0.000 0.990 198 T CA -0.645 61.458 62.100 0.004 0.000 0.960 198 T CB 1.216 70.084 68.868 0.001 0.000 0.939 198 T HN 0.633 nan 8.240 nan 0.000 0.439 199 E N 1.660 121.856 120.200 -0.007 0.000 2.392 199 E HA 0.104 4.452 4.350 -0.004 0.000 0.256 199 E C 0.916 177.513 176.600 -0.005 0.000 1.145 199 E CA -0.380 56.016 56.400 -0.006 0.000 0.929 199 E CB 0.946 30.635 29.700 -0.018 0.000 0.998 199 E HN 0.637 nan 8.360 nan 0.000 0.442 200 E N 0.981 121.179 120.200 -0.003 0.000 2.153 200 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 200 E C 1.418 178.015 176.600 -0.005 0.000 0.988 200 E CA 1.478 57.876 56.400 -0.003 0.000 0.811 200 E CB -0.149 29.550 29.700 -0.002 0.000 0.746 200 E HN 0.461 nan 8.360 nan 0.000 0.466 201 N N -1.022 117.674 118.700 -0.008 0.000 2.467 201 N HA -0.002 4.736 4.740 -0.004 0.000 0.184 201 N C 1.187 176.691 175.510 -0.009 0.000 1.106 201 N CA 0.976 54.021 53.050 -0.009 0.000 0.892 201 N CB 0.762 39.243 38.487 -0.010 0.000 0.969 201 N HN 0.138 nan 8.380 nan 0.000 0.454 202 G N -1.593 107.200 108.800 -0.011 0.000 2.231 202 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.206 202 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.206 202 G C 0.048 174.937 174.900 -0.018 0.000 0.996 202 G CA 0.065 45.158 45.100 -0.012 0.000 0.645 202 G HN 0.393 nan 8.290 nan 0.000 0.498 203 T N 2.019 116.559 114.554 -0.023 0.000 2.928 203 T HA 0.505 4.852 4.350 -0.004 0.000 0.305 203 T C 0.722 175.391 174.700 -0.051 0.000 1.035 203 T CA 0.741 62.819 62.100 -0.036 0.000 1.145 203 T CB 1.430 70.275 68.868 -0.039 0.000 0.963 203 T HN 1.349 nan 8.240 nan 0.000 0.545 204 A N 3.350 126.127 122.820 -0.072 0.000 2.320 204 A HA 0.584 4.902 4.320 -0.004 0.000 0.287 204 A C -0.346 177.156 177.584 -0.138 0.000 1.181 204 A CA -0.580 51.396 52.037 -0.101 0.000 0.831 204 A CB 0.125 19.043 19.000 -0.136 0.000 1.102 204 A HN 0.690 nan 8.150 nan 0.000 0.513 205 L N 4.294 125.435 121.223 -0.136 0.000 2.294 205 L HA 0.540 4.877 4.340 -0.004 0.000 0.283 205 L C -0.681 176.027 176.870 -0.270 0.000 1.015 205 L CA -0.221 54.486 54.840 -0.223 0.000 0.831 205 L CB 0.760 42.679 42.059 -0.233 0.000 1.217 205 L HN 0.607 nan 8.230 nan 0.000 0.420 206 I N 5.293 125.694 120.570 -0.281 0.000 2.352 206 I HA 0.208 4.376 4.170 -0.004 0.000 0.290 206 I C -0.036 175.938 176.117 -0.239 0.000 1.036 206 I CA -0.245 60.945 61.300 -0.183 0.000 1.336 206 I CB 0.259 38.163 38.000 -0.160 0.000 1.407 206 I HN 0.473 nan 8.210 nan 0.000 0.497 207 H N 6.034 125.109 119.070 0.008 0.000 2.517 207 H HA 0.354 4.910 4.556 -0.000 0.000 0.317 207 H C -0.638 174.709 175.328 0.032 0.000 1.080 207 H CA -0.585 55.468 56.048 0.009 0.000 1.301 207 H CB 1.779 31.546 29.762 0.009 0.000 1.425 207 H HN 0.225 nan 8.280 nan 0.000 0.471 208 V N 6.839 126.821 119.914 0.113 0.000 2.370 208 V HA 0.173 4.290 4.120 -0.004 0.000 0.279 208 V C -1.687 174.460 176.094 0.088 0.000 1.029 208 V CA -1.455 60.903 62.300 0.097 0.000 0.870 208 V CB 1.475 33.343 31.823 0.075 0.000 0.984 208 V HN 0.663 nan 8.190 nan 0.000 0.451 209 P HA 0.318 nan 4.420 nan 0.000 0.297 209 P C -0.292 177.034 177.300 0.044 0.000 1.303 209 P CA -0.386 62.747 63.100 0.055 0.000 0.753 209 P CB 0.756 32.484 31.700 0.047 0.000 1.281 210 A N 0.093 122.931 122.820 0.030 0.000 2.507 210 A HA 0.090 4.408 4.320 -0.004 0.000 0.235 210 A C 1.834 179.432 177.584 0.024 0.000 1.070 210 A CA 0.337 52.388 52.037 0.022 0.000 0.768 210 A CB -0.935 18.073 19.000 0.013 0.000 1.011 210 A HN 0.484 nan 8.150 nan 0.000 0.502 211 S N 0.470 116.181 115.700 0.018 0.000 2.383 211 S HA -0.161 4.307 4.470 -0.004 0.000 0.229 211 S C 1.930 176.536 174.600 0.009 0.000 1.030 211 S CA 1.564 59.774 58.200 0.017 0.000 1.002 211 S CB -0.237 62.968 63.200 0.009 0.000 0.829 211 S HN 0.912 nan 8.310 nan 0.000 0.467 212 E N 1.576 121.778 120.200 0.004 0.000 2.274 212 E HA -0.112 4.236 4.350 -0.004 0.000 0.194 212 E C 0.968 177.569 176.600 0.003 0.000 0.996 212 E CA 0.912 57.311 56.400 -0.002 0.000 0.840 212 E CB -0.300 29.397 29.700 -0.005 0.000 0.772 212 E HN 0.559 nan 8.360 nan 0.000 0.491 213 E N 0.333 120.539 120.200 0.010 0.000 2.479 213 E HA 0.157 4.505 4.350 -0.004 0.000 0.193 213 E C 1.827 178.441 176.600 0.024 0.000 1.049 213 E CA -0.220 56.188 56.400 0.014 0.000 0.870 213 E CB 0.050 29.758 29.700 0.014 0.000 0.944 213 E HN 0.314 nan 8.360 nan 0.000 0.492 214 I N 0.536 121.124 120.570 0.030 0.000 2.315 214 I HA -0.192 3.975 4.170 -0.004 0.000 0.248 214 I C 0.604 176.741 176.117 0.033 0.000 1.117 214 I CA 0.374 61.703 61.300 0.047 0.000 1.404 214 I CB -0.088 37.951 38.000 0.064 0.000 1.071 214 I HN -0.117 nan 8.210 nan 0.000 0.419 215 S N 1.258 116.964 115.700 0.011 0.000 3.356 215 S HA -0.092 4.376 4.470 -0.004 0.000 0.376 215 S C -2.002 172.594 174.600 -0.006 0.000 0.924 215 S CA -0.276 57.923 58.200 -0.002 0.000 1.316 215 S CB -1.625 61.576 63.200 0.001 0.000 0.922 215 S HN 0.328 nan 8.310 nan 0.000 0.553 216 P HA 0.184 nan 4.420 nan 0.000 0.271 216 P C 0.018 177.292 177.300 -0.044 0.000 1.218 216 P CA -0.439 62.641 63.100 -0.032 0.000 0.780 216 P CB 0.501 32.147 31.700 -0.090 0.000 0.901 217 N N 1.573 120.250 118.700 -0.039 0.000 2.416 217 N HA -0.028 4.710 4.740 -0.004 0.000 0.271 217 N C 1.289 176.753 175.510 -0.077 0.000 1.245 217 N CA 0.335 53.358 53.050 -0.045 0.000 0.940 217 N CB 0.008 38.477 38.487 -0.031 0.000 1.175 217 N HN 0.366 nan 8.380 nan 0.000 0.483 218 T N 0.194 114.708 114.554 -0.068 0.000 2.803 218 T HA -0.146 4.202 4.350 -0.004 0.000 0.269 218 T C 1.681 176.332 174.700 -0.081 0.000 1.052 218 T CA 1.426 63.479 62.100 -0.078 0.000 1.136 218 T CB -0.279 68.554 68.868 -0.058 0.000 0.864 218 T HN 0.338 nan 8.240 nan 0.000 0.467 219 S N 1.158 116.819 115.700 -0.065 0.000 2.399 219 S HA 0.009 4.477 4.470 -0.004 0.000 0.231 219 S C 1.998 176.550 174.600 -0.081 0.000 1.022 219 S CA 0.774 58.941 58.200 -0.055 0.000 0.983 219 S CB -0.101 63.080 63.200 -0.031 0.000 0.803 219 S HN 0.456 nan 8.310 nan 0.000 0.480 220 K N -0.116 120.207 120.400 -0.129 0.000 2.350 220 K HA 0.386 4.704 4.320 -0.004 0.000 0.196 220 K C 0.292 176.595 176.600 -0.495 0.000 1.084 220 K CA 0.393 56.538 56.287 -0.237 0.000 0.967 220 K CB 0.572 32.974 32.500 -0.164 0.000 0.950 220 K HN 0.311 nan 8.250 nan 0.000 0.512 221 I N 1.352 121.712 120.570 -0.349 0.000 2.499 221 I HA 0.314 4.481 4.170 -0.004 0.000 0.288 221 I C -0.898 175.055 176.117 -0.274 0.000 1.048 221 I CA -0.631 60.443 61.300 -0.377 0.000 1.062 221 I CB 2.317 40.156 38.000 -0.269 0.000 1.238 221 I HN -0.108 nan 8.210 nan 0.000 0.426 222 M N 7.199 126.638 119.600 -0.268 0.000 2.129 222 M HA 0.481 4.958 4.480 -0.004 0.000 0.348 222 M C -1.743 174.353 176.300 -0.340 0.000 1.116 222 M CA -0.693 54.470 55.300 -0.229 0.000 1.022 222 M CB 1.366 33.879 32.600 -0.145 0.000 1.599 222 M HN 0.492 nan 8.290 nan 0.000 0.449 223 L N 5.691 126.720 121.223 -0.323 0.000 2.325 223 L HA 0.702 5.040 4.340 -0.004 0.000 0.278 223 L C -0.969 175.787 176.870 -0.190 0.000 1.023 223 L CA -0.054 54.571 54.840 -0.359 0.000 0.811 223 L CB 1.202 43.069 42.059 -0.320 0.000 1.249 223 L HN 0.696 nan 8.230 nan 0.000 0.431 224 R N 1.700 122.114 120.500 -0.145 0.000 2.836 224 R HA 0.329 4.667 4.340 -0.004 0.000 0.269 224 R C 0.495 176.766 176.300 -0.049 0.000 1.010 224 R CA -0.451 55.603 56.100 -0.077 0.000 0.930 224 R CB 1.554 31.821 30.300 -0.055 0.000 1.218 224 R HN 0.735 nan 8.270 nan 0.000 0.473 225 S N 0.602 116.280 115.700 -0.035 0.000 2.382 225 S HA -0.019 4.449 4.470 -0.004 0.000 0.228 225 S C 0.880 175.468 174.600 -0.019 0.000 1.027 225 S CA 1.288 59.473 58.200 -0.026 0.000 0.991 225 S CB 0.113 63.294 63.200 -0.030 0.000 0.823 225 S HN 0.478 nan 8.310 nan 0.000 0.469 226 M N -0.164 119.428 119.600 -0.013 0.000 2.501 226 M HA 0.516 4.993 4.480 -0.004 0.000 0.293 226 M C 0.571 176.881 176.300 0.017 0.000 1.192 226 M CA -0.717 54.583 55.300 -0.000 0.000 0.886 226 M CB 1.588 34.186 32.600 -0.004 0.000 1.710 226 M HN -0.031 nan 8.290 nan 0.000 0.457 227 E N 1.898 122.119 120.200 0.036 0.000 2.267 227 E HA -0.117 4.231 4.350 -0.004 0.000 0.197 227 E C 1.146 177.787 176.600 0.068 0.000 0.998 227 E CA 2.074 58.505 56.400 0.052 0.000 0.830 227 E CB -0.583 29.152 29.700 0.058 0.000 0.751 227 E HN 0.765 nan 8.360 nan 0.000 0.491 228 V N -1.990 117.969 119.914 0.076 0.000 3.649 228 V HA 0.147 4.265 4.120 -0.004 0.000 0.275 228 V C 1.460 177.592 176.094 0.063 0.000 1.281 228 V CA 0.551 62.906 62.300 0.092 0.000 1.143 228 V CB -0.377 31.521 31.823 0.125 0.000 0.892 228 V HN 0.008 nan 8.190 nan 0.000 0.441 229 E N 0.410 120.632 120.200 0.037 0.000 2.415 229 E HA 0.235 4.583 4.350 -0.004 0.000 0.197 229 E C 1.715 178.320 176.600 0.008 0.000 1.007 229 E CA 0.275 56.688 56.400 0.021 0.000 0.890 229 E CB 0.220 29.923 29.700 0.005 0.000 0.891 229 E HN 0.546 nan 8.360 nan 0.000 0.496 230 L N 0.449 121.677 121.223 0.007 0.000 2.446 230 L HA 0.016 4.354 4.340 -0.004 0.000 0.219 230 L C 2.150 179.013 176.870 -0.010 0.000 1.116 230 L CA 0.321 55.157 54.840 -0.007 0.000 0.844 230 L CB 0.157 42.215 42.059 -0.001 0.000 0.970 230 L HN -0.002 nan 8.230 nan 0.000 0.457 231 S N -0.585 115.118 115.700 0.006 0.000 2.382 231 S HA -0.162 4.306 4.470 -0.004 0.000 0.228 231 S C 2.192 176.833 174.600 0.067 0.000 1.027 231 S CA 1.578 59.789 58.200 0.018 0.000 0.991 231 S CB -0.106 62.958 63.200 -0.227 0.000 0.823 231 S HN 0.384 nan 8.310 nan 0.000 0.469 232 S N 1.528 117.253 115.700 0.042 0.000 2.402 232 S HA 0.043 4.511 4.470 -0.004 0.000 0.229 232 S C 2.159 176.772 174.600 0.021 0.000 1.021 232 S CA 0.819 59.050 58.200 0.051 0.000 0.974 232 S CB -0.335 62.890 63.200 0.042 0.000 0.800 232 S HN 0.602 nan 8.310 nan 0.000 0.484 233 A N 0.990 123.805 122.820 -0.009 0.000 1.929 233 A HA 0.092 4.410 4.320 -0.004 0.000 0.216 233 A C 2.021 179.566 177.584 -0.066 0.000 1.176 233 A CA 0.872 52.888 52.037 -0.035 0.000 0.628 233 A CB -0.478 18.495 19.000 -0.044 0.000 0.816 233 A HN 0.412 nan 8.150 nan 0.000 0.444 234 L N -0.084 121.073 121.223 -0.109 0.000 2.217 234 L HA -0.030 4.308 4.340 -0.004 0.000 0.211 234 L C 2.054 178.829 176.870 -0.158 0.000 1.107 234 L CA 1.836 56.538 54.840 -0.230 0.000 0.783 234 L CB -0.397 41.354 42.059 -0.513 0.000 0.919 234 L HN 0.482 nan 8.230 nan 0.000 0.442 235 E N -1.182 119.017 120.200 -0.002 0.000 2.072 235 E HA -0.162 4.186 4.350 -0.004 0.000 0.190 235 E C 1.769 178.390 176.600 0.036 0.000 0.982 235 E CA 1.593 58.052 56.400 0.098 0.000 0.803 235 E CB -0.093 29.712 29.700 0.175 0.000 0.755 235 E HN 0.629 nan 8.360 nan 0.000 0.453 236 T N -2.993 111.566 114.554 0.010 0.000 3.100 236 T HA 0.195 4.543 4.350 -0.004 0.000 0.253 236 T C 1.493 176.179 174.700 -0.024 0.000 1.118 236 T CA 0.412 62.511 62.100 -0.002 0.000 1.058 236 T CB 0.486 69.353 68.868 -0.002 0.000 0.953 236 T HN 0.274 nan 8.240 nan 0.000 0.515 237 G N 1.356 110.128 108.800 -0.047 0.000 2.148 237 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.254 237 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.254 237 G C 0.486 175.347 174.900 -0.065 0.000 0.981 237 G CA 0.495 45.555 45.100 -0.066 0.000 0.670 237 G HN 0.576 nan 8.290 nan 0.000 0.528 238 E N -0.376 119.790 120.200 -0.057 0.000 2.153 238 E HA 0.055 4.402 4.350 -0.004 0.000 0.194 238 E C 1.543 178.106 176.600 -0.061 0.000 0.988 238 E CA 1.246 57.615 56.400 -0.052 0.000 0.811 238 E CB -0.063 29.610 29.700 -0.045 0.000 0.746 238 E HN 0.892 nan 8.360 nan 0.000 0.466 239 I N -3.498 117.027 120.570 -0.075 0.000 2.957 239 I HA 0.325 4.493 4.170 -0.004 0.000 0.310 239 I C 0.087 176.128 176.117 -0.126 0.000 1.063 239 I CA -0.958 60.299 61.300 -0.071 0.000 1.033 239 I CB 1.905 39.878 38.000 -0.045 0.000 1.230 239 I HN -0.314 nan 8.210 nan 0.000 0.447 240 D N 0.836 121.152 120.400 -0.140 0.000 2.323 240 D HA 0.105 4.743 4.640 -0.004 0.000 0.218 240 D C -0.514 175.354 176.300 -0.720 0.000 0.973 240 D CA 1.497 55.253 54.000 -0.408 0.000 0.890 240 D CB 0.424 41.013 40.800 -0.351 0.000 1.011 240 D HN 0.426 nan 8.370 nan 0.000 0.499 241 Y N -0.222 120.117 120.300 0.065 0.000 2.545 241 Y HA 0.516 5.063 4.550 -0.004 0.000 0.348 241 Y C -0.715 175.204 175.900 0.032 0.000 1.002 241 Y CA -1.199 56.923 58.100 0.036 0.000 1.039 241 Y CB 2.140 40.607 38.460 0.012 0.000 1.271 241 Y HN -0.276 nan 8.280 nan 0.000 0.467 242 L N 2.326 123.624 121.223 0.125 0.000 2.528 242 L HA 0.496 4.834 4.340 -0.004 0.000 0.267 242 L C -2.055 174.837 176.870 0.036 0.000 0.961 242 L CA -0.962 53.932 54.840 0.089 0.000 0.866 242 L CB 0.726 42.787 42.059 0.004 0.000 1.248 242 L HN 0.511 nan 8.230 nan 0.000 0.404 243 Y N 6.642 127.000 120.300 0.097 0.000 2.637 243 Y HA 0.499 5.048 4.550 -0.002 0.000 0.350 243 Y C 0.604 176.463 175.900 -0.069 0.000 1.069 243 Y CA 0.412 58.506 58.100 -0.010 0.000 1.397 243 Y CB 0.074 38.534 38.460 -0.001 0.000 1.163 243 Y HN 0.578 nan 8.280 nan 0.000 0.527 244 I N -1.641 118.931 120.570 0.003 0.000 3.352 244 I HA 0.520 4.688 4.170 -0.004 0.000 0.316 244 I C -1.379 174.637 176.117 -0.169 0.000 1.214 244 I CA -1.847 59.385 61.300 -0.113 0.000 0.934 244 I CB 1.460 39.490 38.000 0.049 0.000 1.310 244 I HN 0.027 nan 8.210 nan 0.000 0.475 245 Y N 0.750 121.079 120.300 0.049 0.000 2.379 245 Y HA 0.313 4.860 4.550 -0.004 0.000 0.337 245 Y C 1.708 177.587 175.900 -0.035 0.000 1.238 245 Y CA -0.053 58.056 58.100 0.016 0.000 1.405 245 Y CB 0.406 38.906 38.460 0.066 0.000 1.310 245 Y HN 0.531 nan 8.280 nan 0.000 0.569 246 R N 0.511 121.045 120.500 0.056 0.000 2.096 246 R HA -0.168 4.169 4.340 -0.004 0.000 0.235 246 R C 2.114 178.366 176.300 -0.080 0.000 1.127 246 R CA 1.623 57.615 56.100 -0.181 0.000 0.968 246 R CB -0.213 29.927 30.300 -0.265 0.000 0.861 246 R HN 0.892 nan 8.270 nan 0.000 0.440 247 S N -0.469 115.252 115.700 0.034 0.000 2.368 247 S HA -0.101 4.367 4.470 -0.004 0.000 0.225 247 S C 1.995 176.633 174.600 0.064 0.000 1.030 247 S CA 1.400 59.621 58.200 0.036 0.000 0.999 247 S CB -0.516 62.702 63.200 0.030 0.000 0.844 247 S HN 0.155 nan 8.310 nan 0.000 0.459 248 V N 2.675 122.677 119.914 0.145 0.000 2.358 248 V HA -0.054 4.064 4.120 -0.004 0.000 0.246 248 V C 3.169 179.388 176.094 0.210 0.000 1.047 248 V CA 1.497 63.920 62.300 0.206 0.000 1.035 248 V CB -1.596 30.400 31.823 0.288 0.000 0.658 248 V HN 0.668 nan 8.190 nan 0.000 0.452 249 A N -0.123 122.801 122.820 0.173 0.000 1.902 249 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 249 A C 2.185 179.828 177.584 0.099 0.000 1.181 249 A CA 1.955 54.118 52.037 0.210 0.000 0.623 249 A CB -0.471 18.637 19.000 0.179 0.000 0.818 249 A HN 0.622 nan 8.150 nan 0.000 0.443 250 E N -0.621 119.613 120.200 0.056 0.000 2.150 250 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 250 E C 2.104 178.678 176.600 -0.043 0.000 0.985 250 E CA 1.121 57.542 56.400 0.036 0.000 0.814 250 E CB -0.143 29.577 29.700 0.034 0.000 0.752 250 E HN 0.734 nan 8.360 nan 0.000 0.466 251 Q N -0.681 119.074 119.800 -0.076 0.000 2.369 251 Q HA -0.095 4.243 4.340 -0.004 0.000 0.206 251 Q C 0.865 176.608 176.000 -0.429 0.000 0.963 251 Q CA 0.903 56.583 55.803 -0.205 0.000 0.894 251 Q CB 0.175 28.800 28.738 -0.189 0.000 0.965 251 Q HN 0.386 nan 8.270 nan 0.000 0.475 252 H N -2.400 116.454 119.070 -0.361 0.000 2.986 252 H HA 0.256 4.810 4.556 -0.003 0.000 0.267 252 H C 0.764 175.755 175.328 -0.561 0.000 1.072 252 H CA 0.408 56.077 56.048 -0.632 0.000 1.202 252 H CB 1.411 30.357 29.762 -1.360 0.000 1.535 252 H HN 0.257 nan 8.280 nan 0.000 0.522 253 G N 0.687 109.353 108.800 -0.223 0.000 2.176 253 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.252 253 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.252 253 G C -0.341 174.593 174.900 0.057 0.000 1.024 253 G CA -0.147 44.915 45.100 -0.064 0.000 0.755 253 G HN 0.117 nan 8.290 nan 0.000 0.507 254 F N 0.950 120.943 119.950 0.073 0.000 2.410 254 F HA 0.452 4.976 4.527 -0.004 0.000 0.334 254 F C 1.201 176.970 175.800 -0.053 0.000 1.134 254 F CA -1.208 56.794 58.000 0.004 0.000 1.227 254 F CB 0.518 39.538 39.000 0.034 0.000 1.194 254 F HN 0.192 nan 8.300 nan 0.000 0.571 255 E N 0.930 121.078 120.200 -0.086 0.000 2.349 255 E HA 0.313 4.661 4.350 -0.004 0.000 0.265 255 E C -1.457 174.909 176.600 -0.390 0.000 1.064 255 E CA -0.317 55.813 56.400 -0.450 0.000 0.886 255 E CB 1.075 30.187 29.700 -0.980 0.000 1.036 255 E HN 0.509 nan 8.360 nan 0.000 0.413 256 Y N -2.380 117.790 120.300 -0.216 0.000 2.534 256 Y HA 0.493 5.041 4.550 -0.003 0.000 0.345 256 Y C -1.086 174.921 175.900 0.179 0.000 1.031 256 Y CA -1.458 56.661 58.100 0.032 0.000 1.022 256 Y CB 0.539 39.028 38.460 0.048 0.000 1.292 256 Y HN 0.110 nan 8.280 nan 0.000 0.459 257 V N 3.263 123.413 119.914 0.393 0.000 2.408 257 V HA 0.535 4.653 4.120 -0.004 0.000 0.267 257 V C 0.501 176.704 176.094 0.182 0.000 1.047 257 V CA -0.309 62.121 62.300 0.216 0.000 0.937 257 V CB 0.444 32.305 31.823 0.063 0.000 0.999 257 V HN 0.975 nan 8.190 nan 0.000 0.472 258 A N 7.456 130.397 122.820 0.201 0.000 2.544 258 A HA 0.464 4.782 4.320 -0.004 0.000 0.301 258 A C 0.128 177.743 177.584 0.052 0.000 1.368 258 A CA -0.222 51.923 52.037 0.179 0.000 1.045 258 A CB -0.517 18.601 19.000 0.197 0.000 1.129 258 A HN 0.830 nan 8.150 nan 0.000 0.540 259 L N 3.369 124.562 121.223 -0.049 0.000 2.461 259 L HA 0.214 4.551 4.340 -0.004 0.000 0.272 259 L C -1.927 174.890 176.870 -0.089 0.000 1.197 259 L CA -1.728 53.036 54.840 -0.127 0.000 0.836 259 L CB 0.269 42.160 42.059 -0.280 0.000 1.105 259 L HN 0.394 nan 8.230 nan 0.000 0.477 260 P HA 0.017 nan 4.420 nan 0.000 0.266 260 P C -1.949 175.175 177.300 -0.294 0.000 1.195 260 P CA -1.024 61.909 63.100 -0.277 0.000 0.768 260 P CB 0.045 31.299 31.700 -0.744 0.000 0.838 261 P HA -0.224 nan 4.420 nan 0.000 0.218 261 P C 0.996 178.001 177.300 -0.492 0.000 1.146 261 P CA 1.582 64.522 63.100 -0.267 0.000 0.813 261 P CB -0.295 31.275 31.700 -0.218 0.000 0.778 262 A N -0.007 122.353 122.820 -0.768 0.000 2.015 262 A HA -0.079 4.239 4.320 -0.004 0.000 0.219 262 A C 2.096 179.637 177.584 -0.072 0.000 1.163 262 A CA 1.491 53.139 52.037 -0.647 0.000 0.646 262 A CB -1.164 17.576 19.000 -0.434 0.000 0.806 262 A HN 0.420 nan 8.150 nan 0.000 0.448 263 I N -3.944 116.559 120.570 -0.113 0.000 4.323 263 I HA 0.182 4.350 4.170 -0.004 0.000 0.328 263 I C 1.003 177.083 176.117 -0.062 0.000 1.310 263 I CA 0.706 62.005 61.300 -0.003 0.000 1.186 263 I CB 0.330 38.311 38.000 -0.031 0.000 1.130 263 I HN 0.099 nan 8.210 nan 0.000 0.411 264 D N 2.558 122.896 120.400 -0.105 0.000 2.340 264 D HA -0.024 4.614 4.640 -0.004 0.000 0.220 264 D C 1.114 177.272 176.300 -0.237 0.000 1.039 264 D CA 0.021 53.929 54.000 -0.153 0.000 0.866 264 D CB -0.264 40.466 40.800 -0.116 0.000 0.913 264 D HN 0.532 nan 8.370 nan 0.000 0.523 265 L N 0.349 121.244 121.223 -0.546 0.000 3.717 265 L HA -0.266 4.072 4.340 -0.004 0.000 0.414 265 L C 1.242 177.949 176.870 -0.272 0.000 1.228 265 L CA 0.586 54.905 54.840 -0.869 0.000 0.918 265 L CB -2.823 38.885 42.059 -0.585 0.000 1.865 265 L HN 0.261 nan 8.230 nan 0.000 0.922 266 S N -4.026 111.661 115.700 -0.022 0.000 2.514 266 S HA 0.190 4.658 4.470 -0.004 0.000 0.223 266 S C 0.731 175.442 174.600 0.185 0.000 1.046 266 S CA 0.458 58.710 58.200 0.087 0.000 0.914 266 S CB 0.921 64.158 63.200 0.063 0.000 0.807 266 S HN 0.341 nan 8.310 nan 0.000 0.497 267 S N 0.273 116.172 115.700 0.331 0.000 2.472 267 S HA 0.617 5.085 4.470 -0.004 0.000 0.303 267 S C 0.669 175.454 174.600 0.308 0.000 1.099 267 S CA -0.796 57.582 58.200 0.297 0.000 1.077 267 S CB 1.020 64.417 63.200 0.328 0.000 1.031 267 S HN 0.413 nan 8.310 nan 0.000 0.487 268 L N 3.626 124.957 121.223 0.180 0.000 2.141 268 L HA -0.052 4.286 4.340 -0.004 0.000 0.209 268 L C 2.159 179.049 176.870 0.033 0.000 1.094 268 L CA 1.256 56.166 54.840 0.116 0.000 0.763 268 L CB -0.282 41.818 42.059 0.068 0.000 0.908 268 L HN 0.734 nan 8.230 nan 0.000 0.437 269 E N -0.830 119.366 120.200 -0.007 0.000 2.204 269 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 269 E C 0.984 177.368 176.600 -0.360 0.000 0.989 269 E CA 0.971 57.266 56.400 -0.174 0.000 0.824 269 E CB 0.030 29.598 29.700 -0.220 0.000 0.756 269 E HN 0.508 nan 8.360 nan 0.000 0.477 270 Y N -0.218 119.935 120.300 -0.245 0.000 2.532 270 Y HA 0.260 4.808 4.550 -0.004 0.000 0.283 270 Y C 1.766 177.127 175.900 -0.899 0.000 1.181 270 Y CA -0.098 57.676 58.100 -0.543 0.000 1.256 270 Y CB 0.117 38.210 38.460 -0.613 0.000 1.112 270 Y HN 0.038 nan 8.280 nan 0.000 0.521 271 A N -0.196 122.424 122.820 -0.334 0.000 1.972 271 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 271 A C 1.729 179.265 177.584 -0.081 0.000 1.169 271 A CA 2.061 54.029 52.037 -0.115 0.000 0.635 271 A CB -0.283 18.738 19.000 0.035 0.000 0.810 271 A HN 0.314 nan 8.150 nan 0.000 0.446 272 D N -0.609 119.722 120.400 -0.115 0.000 2.183 272 D HA -0.100 4.538 4.640 -0.004 0.000 0.203 272 D C 1.785 178.056 176.300 -0.048 0.000 0.969 272 D CA 1.248 55.210 54.000 -0.064 0.000 0.842 272 D CB -0.348 40.410 40.800 -0.070 0.000 0.957 272 D HN 0.514 nan 8.370 nan 0.000 0.484 273 N N -0.537 118.106 118.700 -0.094 0.000 2.171 273 N HA -0.150 4.587 4.740 -0.004 0.000 0.184 273 N C 1.382 176.931 175.510 0.065 0.000 1.021 273 N CA 0.916 53.954 53.050 -0.020 0.000 0.854 273 N CB -0.141 38.361 38.487 0.026 0.000 0.994 273 N HN 0.071 nan 8.380 nan 0.000 0.426 274 Y N 0.771 121.113 120.300 0.070 0.000 2.274 274 Y HA -0.037 4.511 4.550 -0.004 0.000 0.290 274 Y C 2.590 178.495 175.900 0.009 0.000 1.145 274 Y CA 0.981 59.104 58.100 0.037 0.000 1.203 274 Y CB -1.256 37.233 38.460 0.049 0.000 0.984 274 Y HN 0.153 nan 8.280 nan 0.000 0.533 275 S N -0.197 115.593 115.700 0.150 0.000 2.547 275 S HA -0.093 4.375 4.470 -0.004 0.000 0.235 275 S C 1.325 175.941 174.600 0.027 0.000 0.980 275 S CA 0.481 58.722 58.200 0.069 0.000 0.941 275 S CB -0.425 62.802 63.200 0.046 0.000 0.763 275 S HN 0.447 nan 8.310 nan 0.000 0.532 276 K N 0.652 121.072 120.400 0.033 0.000 2.458 276 K HA 0.329 4.647 4.320 -0.004 0.000 0.194 276 K C -0.222 176.365 176.600 -0.021 0.000 1.024 276 K CA 0.003 56.293 56.287 0.005 0.000 1.108 276 K CB 0.506 33.015 32.500 0.015 0.000 0.846 276 K HN 0.305 nan 8.250 nan 0.000 0.518 277 V N 1.157 121.055 119.914 -0.026 0.000 2.638 277 V HA 0.249 4.366 4.120 -0.004 0.000 0.306 277 V C -1.672 174.364 176.094 -0.097 0.000 1.052 277 V CA -0.622 61.630 62.300 -0.079 0.000 0.885 277 V CB 1.953 33.719 31.823 -0.094 0.000 0.999 277 V HN 0.101 nan 8.190 nan 0.000 0.424 278 Q N 3.839 123.555 119.800 -0.140 0.000 2.413 278 Q HA 0.735 5.073 4.340 -0.004 0.000 0.276 278 Q C -1.691 174.179 176.000 -0.218 0.000 1.099 278 Q CA -0.863 54.838 55.803 -0.170 0.000 0.814 278 Q CB 3.038 31.681 28.738 -0.157 0.000 1.379 278 Q HN 0.582 nan 8.270 nan 0.000 0.436 279 V N 1.205 120.967 119.914 -0.254 0.000 2.487 279 V HA 0.289 4.407 4.120 -0.004 0.000 0.298 279 V C -0.652 175.284 176.094 -0.262 0.000 1.028 279 V CA -0.656 61.491 62.300 -0.254 0.000 0.860 279 V CB 1.721 33.406 31.823 -0.230 0.000 0.991 279 V HN 0.721 nan 8.190 nan 0.000 0.427 280 E N 4.908 124.963 120.200 -0.242 0.000 2.109 280 E HA 0.539 4.887 4.350 -0.004 0.000 0.278 280 E C -0.459 176.090 176.600 -0.085 0.000 0.954 280 E CA -0.590 55.703 56.400 -0.179 0.000 0.779 280 E CB 1.090 30.669 29.700 -0.201 0.000 1.093 280 E HN 0.643 nan 8.360 nan 0.000 0.401 281 M N 3.225 122.783 119.600 -0.070 0.000 2.198 281 M HA 0.031 4.509 4.480 -0.004 0.000 0.315 281 M C 1.404 177.710 176.300 0.009 0.000 1.134 281 M CA -0.184 55.105 55.300 -0.017 0.000 1.171 281 M CB 0.945 33.533 32.600 -0.020 0.000 1.413 281 M HN 0.489 nan 8.290 nan 0.000 0.467 282 V N 1.925 121.853 119.914 0.023 0.000 2.380 282 V HA -0.290 3.828 4.120 -0.004 0.000 0.251 282 V C 1.939 178.043 176.094 0.016 0.000 1.063 282 V CA 2.627 64.943 62.300 0.026 0.000 1.055 282 V CB -0.695 31.143 31.823 0.024 0.000 0.657 282 V HN 1.041 nan 8.190 nan 0.000 0.455 283 N N 0.523 119.225 118.700 0.005 0.000 2.571 283 N HA 0.122 4.860 4.740 -0.004 0.000 0.189 283 N C 1.303 176.811 175.510 -0.004 0.000 1.154 283 N CA 1.163 54.213 53.050 -0.001 0.000 0.907 283 N CB -0.174 38.309 38.487 -0.007 0.000 0.977 283 N HN 0.775 nan 8.380 nan 0.000 0.449 284 G N -0.782 108.016 108.800 -0.003 0.000 2.141 284 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.242 284 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.242 284 G C -0.602 174.279 174.900 -0.031 0.000 0.982 284 G CA -0.079 45.017 45.100 -0.006 0.000 0.662 284 G HN 0.394 nan 8.290 nan 0.000 0.527 285 E N 0.065 120.237 120.200 -0.047 0.000 2.283 285 E HA 0.508 4.856 4.350 -0.004 0.000 0.278 285 E C -0.007 176.522 176.600 -0.119 0.000 1.027 285 E CA -0.438 55.917 56.400 -0.075 0.000 0.843 285 E CB 2.227 31.883 29.700 -0.073 0.000 1.062 285 E HN 0.154 nan 8.360 nan 0.000 0.401 286 V N 3.625 123.457 119.914 -0.137 0.000 2.384 286 V HA 0.227 4.345 4.120 -0.004 0.000 0.287 286 V C 0.114 176.068 176.094 -0.233 0.000 1.020 286 V CA -0.802 61.389 62.300 -0.181 0.000 0.850 286 V CB 1.583 33.320 31.823 -0.144 0.000 0.987 286 V HN 0.472 nan 8.190 nan 0.000 0.436 287 V N 2.369 122.075 119.914 -0.346 0.000 2.630 287 V HA 0.798 4.916 4.120 -0.004 0.000 0.305 287 V C -0.042 175.856 176.094 -0.327 0.000 1.046 287 V CA -0.265 61.776 62.300 -0.433 0.000 0.934 287 V CB 1.778 33.075 31.823 -0.878 0.000 1.003 287 V HN 0.750 nan 8.190 nan 0.000 0.451 288 T N 2.842 117.260 114.554 -0.227 0.000 2.807 288 T HA 0.630 4.977 4.350 -0.004 0.000 0.279 288 T C 0.475 175.135 174.700 -0.067 0.000 0.993 288 T CA 0.112 62.136 62.100 -0.127 0.000 0.970 288 T CB 1.395 70.214 68.868 -0.081 0.000 0.950 288 T HN 1.344 nan 8.240 nan 0.000 0.441 289 G N 2.505 111.287 108.800 -0.029 0.000 2.202 289 G HA2 0.416 4.374 3.960 -0.004 0.000 0.251 289 G HA3 0.416 4.374 3.960 -0.004 0.000 0.251 289 G C 0.032 174.999 174.900 0.112 0.000 1.219 289 G CA -0.171 44.946 45.100 0.028 0.000 0.943 289 G HN 0.909 nan 8.290 nan 0.000 0.465 290 S N 2.425 118.179 115.700 0.089 0.000 2.588 290 S HA 0.716 5.184 4.470 -0.004 0.000 0.269 290 S C -3.310 171.360 174.600 0.117 0.000 1.157 290 S CA -1.478 56.837 58.200 0.192 0.000 0.824 290 S CB 2.188 65.474 63.200 0.143 0.000 1.126 290 S HN 0.331 nan 8.310 nan 0.000 0.464 291 P HA 0.294 nan 4.420 nan 0.000 0.268 291 P C -0.699 176.654 177.300 0.088 0.000 1.205 291 P CA -0.174 63.019 63.100 0.155 0.000 0.771 291 P CB 0.075 31.918 31.700 0.239 0.000 0.858 292 I N 2.711 123.303 120.570 0.037 0.000 2.578 292 I HA 0.047 4.215 4.170 -0.004 0.000 0.286 292 I C -0.051 176.097 176.117 0.052 0.000 1.126 292 I CA 0.458 61.778 61.300 0.034 0.000 1.380 292 I CB -0.055 37.984 38.000 0.064 0.000 1.408 292 I HN -0.021 nan 8.210 nan 0.000 0.532 293 V N 7.561 127.504 119.914 0.049 0.000 2.525 293 V HA 0.317 4.434 4.120 -0.004 0.000 0.299 293 V C -0.520 175.573 176.094 -0.002 0.000 1.034 293 V CA -0.751 61.577 62.300 0.046 0.000 0.863 293 V CB 1.507 33.334 31.823 0.007 0.000 0.999 293 V HN 0.376 nan 8.190 nan 0.000 0.423 294 Y N 2.198 122.307 120.300 -0.318 0.000 2.299 294 Y HA 0.662 5.210 4.550 -0.002 0.000 0.326 294 Y C 0.972 176.631 175.900 -0.402 0.000 1.164 294 Y CA 0.068 57.881 58.100 -0.478 0.000 1.234 294 Y CB 1.813 39.660 38.460 -1.021 0.000 1.219 294 Y HN 0.714 nan 8.280 nan 0.000 0.497 295 G N 1.458 110.335 108.800 0.129 0.000 2.591 295 G HA2 0.540 4.498 3.960 -0.004 0.000 0.306 295 G HA3 0.540 4.498 3.960 -0.004 0.000 0.306 295 G C -2.060 173.192 174.900 0.587 0.000 1.334 295 G CA -0.610 44.731 45.100 0.402 0.000 0.981 295 G HN 0.548 nan 8.290 nan 0.000 0.491 296 V N 0.446 120.705 119.914 0.575 0.000 2.769 296 V HA 0.916 5.034 4.120 -0.004 0.000 0.312 296 V C -0.346 175.787 176.094 0.065 0.000 1.061 296 V CA -0.261 62.240 62.300 0.334 0.000 0.931 296 V CB 2.330 34.265 31.823 0.185 0.000 1.010 296 V HN 1.010 nan 8.190 nan 0.000 0.433 297 T N 5.495 119.970 114.554 -0.133 0.000 2.868 297 T HA 0.598 4.945 4.350 -0.004 0.000 0.306 297 T C -1.346 173.124 174.700 -0.383 0.000 1.224 297 T CA -0.412 61.318 62.100 -0.617 0.000 1.012 297 T CB 1.332 69.871 68.868 -0.547 0.000 1.221 297 T HN 0.509 nan 8.240 nan 0.000 0.499 298 I N 4.597 124.880 120.570 -0.479 0.000 2.328 298 I HA 0.349 4.517 4.170 -0.004 0.000 0.287 298 I C -2.160 173.886 176.117 -0.118 0.000 1.012 298 I CA -2.323 58.928 61.300 -0.083 0.000 1.195 298 I CB 1.862 39.999 38.000 0.229 0.000 1.350 298 I HN 0.443 nan 8.210 nan 0.000 0.464 299 P HA 0.102 nan 4.420 nan 0.000 0.269 299 P C 0.164 177.489 177.300 0.041 0.000 1.215 299 P CA -0.184 62.908 63.100 -0.013 0.000 0.780 299 P CB 0.555 32.261 31.700 0.010 0.000 0.898 300 N N 1.934 120.674 118.700 0.067 0.000 2.166 300 N HA -0.137 4.601 4.740 -0.004 0.000 0.186 300 N C 0.884 176.431 175.510 0.061 0.000 1.019 300 N CA 1.239 54.331 53.050 0.069 0.000 0.856 300 N CB -0.724 37.788 38.487 0.042 0.000 0.993 300 N HN 0.543 nan 8.380 nan 0.000 0.426 301 N N 0.537 119.285 118.700 0.079 0.000 2.346 301 N HA 0.121 4.859 4.740 -0.004 0.000 0.225 301 N C -0.357 175.178 175.510 0.043 0.000 1.144 301 N CA -0.242 52.850 53.050 0.071 0.000 0.837 301 N CB -0.280 38.276 38.487 0.116 0.000 1.069 301 N HN -0.005 nan 8.380 nan 0.000 0.487 302 A N -0.169 122.667 122.820 0.027 0.000 2.477 302 A HA 0.475 4.793 4.320 -0.004 0.000 0.246 302 A C 1.359 178.944 177.584 0.001 0.000 1.078 302 A CA 0.303 52.337 52.037 -0.005 0.000 0.770 302 A CB 0.053 19.052 19.000 -0.003 0.000 1.011 302 A HN 0.505 nan 8.150 nan 0.000 0.494 303 E N 1.948 122.139 120.200 -0.016 0.000 2.051 303 E HA -0.080 4.268 4.350 -0.004 0.000 0.189 303 E C 0.621 177.220 176.600 -0.002 0.000 0.979 303 E CA 1.271 57.667 56.400 -0.006 0.000 0.803 303 E CB -0.344 29.349 29.700 -0.013 0.000 0.761 303 E HN 0.753 nan 8.360 nan 0.000 0.451 304 N N 0.822 119.515 118.700 -0.013 0.000 3.114 304 N HA 0.108 4.846 4.740 -0.004 0.000 0.289 304 N C 0.747 176.261 175.510 0.007 0.000 1.519 304 N CA 0.621 53.670 53.050 -0.002 0.000 1.026 304 N CB 1.392 39.873 38.487 -0.010 0.000 1.306 304 N HN 0.397 nan 8.380 nan 0.000 0.495 305 S N 0.434 116.149 115.700 0.024 0.000 2.402 305 S HA -0.136 4.332 4.470 -0.004 0.000 0.229 305 S C 1.398 176.033 174.600 0.059 0.000 1.021 305 S CA 0.884 59.113 58.200 0.050 0.000 0.974 305 S CB 0.022 63.261 63.200 0.066 0.000 0.800 305 S HN 0.281 nan 8.310 nan 0.000 0.484 306 E N 1.628 121.856 120.200 0.046 0.000 2.072 306 E HA 0.045 4.393 4.350 -0.004 0.000 0.191 306 E C 1.896 178.529 176.600 0.056 0.000 0.985 306 E CA 0.802 57.230 56.400 0.047 0.000 0.801 306 E CB -0.533 29.188 29.700 0.036 0.000 0.750 306 E HN 0.449 nan 8.360 nan 0.000 0.452 307 L N 0.231 121.485 121.223 0.051 0.000 2.240 307 L HA 0.129 4.466 4.340 -0.004 0.000 0.211 307 L C 2.017 178.936 176.870 0.081 0.000 1.106 307 L CA 1.332 56.221 54.840 0.081 0.000 0.793 307 L CB -0.485 41.615 42.059 0.069 0.000 0.927 307 L HN 0.131 nan 8.230 nan 0.000 0.446 308 A N -1.596 121.244 122.820 0.032 0.000 1.930 308 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 308 A C 2.216 179.853 177.584 0.089 0.000 1.175 308 A CA 1.964 54.011 52.037 0.015 0.000 0.627 308 A CB -1.005 18.006 19.000 0.018 0.000 0.815 308 A HN 0.452 nan 8.150 nan 0.000 0.443 309 T N 0.239 114.854 114.554 0.102 0.000 2.720 309 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 309 T C 1.716 176.470 174.700 0.091 0.000 1.037 309 T CA 1.757 63.917 62.100 0.099 0.000 1.144 309 T CB -0.253 68.654 68.868 0.066 0.000 0.864 309 T HN 0.669 nan 8.240 nan 0.000 0.444 310 E N 0.008 120.284 120.200 0.126 0.000 2.106 310 E HA -0.046 4.301 4.350 -0.004 0.000 0.192 310 E C 1.853 178.569 176.600 0.194 0.000 0.984 310 E CA 0.694 57.217 56.400 0.205 0.000 0.806 310 E CB -0.235 29.640 29.700 0.292 0.000 0.750 310 E HN 0.453 nan 8.360 nan 0.000 0.458 311 F N 1.160 120.984 119.950 -0.210 0.000 2.134 311 F HA -0.213 4.312 4.527 -0.004 0.000 0.299 311 F C 2.089 177.714 175.800 -0.293 0.000 1.097 311 F CA 1.103 58.755 58.000 -0.580 0.000 1.264 311 F CB -0.077 38.379 39.000 -0.908 0.000 1.001 311 F HN -0.202 nan 8.300 nan 0.000 0.479 312 V N 0.190 120.076 119.914 -0.047 0.000 2.427 312 V HA -0.238 3.880 4.120 -0.004 0.000 0.248 312 V C 2.664 178.703 176.094 -0.092 0.000 1.051 312 V CA 1.506 63.773 62.300 -0.055 0.000 1.048 312 V CB -1.461 30.453 31.823 0.152 0.000 0.666 312 V HN 0.456 nan 8.190 nan 0.000 0.456 313 A N -0.004 122.790 122.820 -0.044 0.000 1.902 313 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 313 A C 2.171 179.716 177.584 -0.066 0.000 1.181 313 A CA 2.058 54.074 52.037 -0.034 0.000 0.623 313 A CB -0.553 18.454 19.000 0.011 0.000 0.818 313 A HN 0.453 nan 8.150 nan 0.000 0.443 314 L N -0.747 120.416 121.223 -0.100 0.000 2.046 314 L HA -0.110 4.227 4.340 -0.004 0.000 0.208 314 L C 2.290 179.023 176.870 -0.229 0.000 1.077 314 L CA 1.981 56.738 54.840 -0.138 0.000 0.747 314 L CB -0.475 41.503 42.059 -0.135 0.000 0.896 314 L HN 0.411 nan 8.230 nan 0.000 0.432 315 L N -1.054 119.949 121.223 -0.366 0.000 2.046 315 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 315 L C 2.105 178.874 176.870 -0.168 0.000 1.077 315 L CA 1.885 56.512 54.840 -0.354 0.000 0.747 315 L CB -0.370 41.374 42.059 -0.524 0.000 0.896 315 L HN 0.273 nan 8.230 nan 0.000 0.432 316 L N -0.746 120.402 121.223 -0.126 0.000 2.375 316 L HA 0.201 4.538 4.340 -0.004 0.000 0.215 316 L C 1.614 178.467 176.870 -0.028 0.000 1.108 316 L CA 0.165 54.975 54.840 -0.051 0.000 0.830 316 L CB -1.087 40.957 42.059 -0.025 0.000 0.959 316 L HN 0.365 nan 8.230 nan 0.000 0.457 317 G N -0.298 108.478 108.800 -0.040 0.000 2.683 317 G HA2 0.007 3.964 3.960 -0.004 0.000 0.260 317 G HA3 0.007 3.964 3.960 -0.004 0.000 0.260 317 G C 0.506 175.399 174.900 -0.012 0.000 1.238 317 G CA -0.257 44.829 45.100 -0.024 0.000 0.934 317 G HN 0.083 nan 8.290 nan 0.000 0.534 318 E N -0.834 119.361 120.200 -0.007 0.000 2.160 318 E HA -0.080 4.268 4.350 -0.004 0.000 0.195 318 E C 2.769 179.370 176.600 0.002 0.000 0.991 318 E CA 1.783 58.184 56.400 0.001 0.000 0.810 318 E CB -0.198 29.501 29.700 -0.002 0.000 0.742 318 E HN 0.461 nan 8.360 nan 0.000 0.466 319 T N -0.463 114.084 114.554 -0.011 0.000 2.708 319 T HA -0.136 4.211 4.350 -0.004 0.000 0.266 319 T C 1.959 176.648 174.700 -0.018 0.000 1.037 319 T CA 1.335 63.423 62.100 -0.020 0.000 1.146 319 T CB -0.770 68.079 68.868 -0.032 0.000 0.865 319 T HN 0.401 nan 8.240 nan 0.000 0.435 320 G N 1.023 109.810 108.800 -0.021 0.000 2.418 320 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.217 320 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.217 320 G C 1.522 176.535 174.900 0.187 0.000 1.158 320 G CA 0.752 45.870 45.100 0.031 0.000 0.771 320 G HN 0.496 nan 8.290 nan 0.000 0.545 321 Q N -0.549 119.324 119.800 0.122 0.000 2.061 321 Q HA -0.182 4.156 4.340 -0.004 0.000 0.204 321 Q C 2.750 178.828 176.000 0.131 0.000 0.984 321 Q CA 1.672 57.556 55.803 0.135 0.000 0.846 321 Q CB -0.196 28.581 28.738 0.064 0.000 0.902 321 Q HN 0.352 nan 8.270 nan 0.000 0.421 322 Q N 0.478 120.318 119.800 0.067 0.000 2.096 322 Q HA -0.118 4.220 4.340 -0.004 0.000 0.204 322 Q C 1.890 177.901 176.000 0.019 0.000 0.982 322 Q CA 1.374 57.199 55.803 0.036 0.000 0.850 322 Q CB -0.162 28.581 28.738 0.009 0.000 0.901 322 Q HN 0.415 nan 8.270 nan 0.000 0.422 323 I N -0.792 119.772 120.570 -0.010 0.000 2.208 323 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 323 I C 1.520 177.533 176.117 -0.173 0.000 1.097 323 I CA 1.069 62.299 61.300 -0.116 0.000 1.363 323 I CB -0.222 37.661 38.000 -0.196 0.000 1.051 323 I HN 0.149 nan 8.210 nan 0.000 0.413 324 F N 0.495 120.439 119.950 -0.009 0.000 2.206 324 F HA -0.118 4.407 4.527 -0.004 0.000 0.298 324 F C 2.287 178.075 175.800 -0.020 0.000 1.090 324 F CA 1.291 59.287 58.000 -0.007 0.000 1.323 324 F CB -0.424 38.586 39.000 0.016 0.000 1.028 324 F HN -0.066 nan 8.300 nan 0.000 0.492 325 I N -0.105 120.552 120.570 0.144 0.000 2.179 325 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 325 I C 2.202 178.340 176.117 0.035 0.000 1.088 325 I CA 1.465 62.811 61.300 0.076 0.000 1.357 325 I CB -0.455 37.580 38.000 0.057 0.000 1.051 325 I HN 0.119 nan 8.210 nan 0.000 0.409 326 E N 0.677 120.882 120.200 0.008 0.000 2.160 326 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 326 E C 1.116 177.699 176.600 -0.029 0.000 0.991 326 E CA 0.971 57.361 56.400 -0.017 0.000 0.810 326 E CB -0.082 29.595 29.700 -0.038 0.000 0.742 326 E HN 0.473 nan 8.360 nan 0.000 0.466 327 N N -0.374 118.300 118.700 -0.043 0.000 2.268 327 N HA 0.046 4.783 4.740 -0.004 0.000 0.204 327 N C 0.438 175.939 175.510 -0.015 0.000 1.124 327 N CA 0.764 53.782 53.050 -0.054 0.000 0.838 327 N CB 1.262 39.681 38.487 -0.113 0.000 0.994 327 N HN 0.195 nan 8.380 nan 0.000 0.489 328 G N 1.241 110.047 108.800 0.010 0.000 2.221 328 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.265 328 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.265 328 G C -0.084 174.831 174.900 0.025 0.000 1.041 328 G CA 0.013 45.125 45.100 0.020 0.000 0.807 328 G HN 0.455 nan 8.290 nan 0.000 0.502 329 Q N -0.068 119.765 119.800 0.055 0.000 2.558 329 Q HA 0.413 4.751 4.340 -0.004 0.000 0.252 329 Q C -2.631 173.400 176.000 0.051 0.000 1.015 329 Q CA -2.173 53.657 55.803 0.045 0.000 0.720 329 Q CB 1.975 30.776 28.738 0.105 0.000 1.215 329 Q HN 0.170 nan 8.270 nan 0.000 0.500 330 P HA 0.010 nan 4.420 nan 0.000 0.261 330 P C -2.515 174.749 177.300 -0.060 0.000 1.203 330 P CA -0.593 62.504 63.100 -0.005 0.000 0.767 330 P CB 0.137 31.835 31.700 -0.002 0.000 0.785 331 P HA 0.196 nan 4.420 nan 0.000 0.277 331 P C -0.261 177.004 177.300 -0.057 0.000 1.240 331 P CA -0.140 62.908 63.100 -0.088 0.000 0.798 331 P CB 0.933 32.625 31.700 -0.013 0.000 0.979 332 I N 2.136 122.666 120.570 -0.066 0.000 2.281 332 I HA 0.151 4.319 4.170 -0.004 0.000 0.293 332 I C -0.120 175.993 176.117 -0.006 0.000 1.085 332 I CA -0.517 60.762 61.300 -0.034 0.000 1.257 332 I CB 0.509 38.482 38.000 -0.045 0.000 1.430 332 I HN -0.032 nan 8.210 nan 0.000 0.489 333 V N 7.148 127.061 119.914 -0.002 0.000 2.350 333 V HA 0.424 4.542 4.120 -0.004 0.000 0.285 333 V C -1.794 174.301 176.094 0.002 0.000 1.014 333 V CA -1.321 60.981 62.300 0.005 0.000 0.831 333 V CB 0.871 32.700 31.823 0.009 0.000 1.000 333 V HN 0.605 nan 8.190 nan 0.000 0.433 334 P HA 0.629 nan 4.420 nan 0.000 0.279 334 P C -0.293 177.011 177.300 0.007 0.000 1.252 334 P CA -0.407 62.694 63.100 0.003 0.000 0.811 334 P CB 1.020 32.718 31.700 -0.003 0.000 1.035 335 A N 1.710 124.542 122.820 0.020 0.000 2.477 335 A HA 0.335 4.653 4.320 -0.004 0.000 0.246 335 A C 0.240 177.839 177.584 0.026 0.000 1.078 335 A CA -0.368 51.694 52.037 0.042 0.000 0.770 335 A CB -0.566 18.486 19.000 0.086 0.000 1.011 335 A HN 0.522 nan 8.150 nan 0.000 0.494 336 I N 1.891 122.472 120.570 0.019 0.000 2.315 336 I HA 0.494 4.662 4.170 -0.004 0.000 0.291 336 I C 0.609 176.727 176.117 0.002 0.000 1.006 336 I CA 0.178 61.473 61.300 -0.007 0.000 1.265 336 I CB 1.419 39.397 38.000 -0.037 0.000 1.387 336 I HN 0.692 nan 8.210 nan 0.000 0.475 337 A N 6.226 129.028 122.820 -0.029 0.000 2.380 337 A HA 0.834 5.151 4.320 -0.004 0.000 0.315 337 A C -0.766 176.714 177.584 -0.174 0.000 1.101 337 A CA -0.623 51.369 52.037 -0.074 0.000 0.771 337 A CB 1.543 20.538 19.000 -0.008 0.000 1.287 337 A HN 0.576 nan 8.150 nan 0.000 0.436 338 E N -0.176 119.790 120.200 -0.391 0.000 2.277 338 E HA 0.554 4.902 4.350 -0.004 0.000 0.266 338 E C 0.343 176.831 176.600 -0.187 0.000 0.901 338 E CA 0.148 56.344 56.400 -0.340 0.000 0.782 338 E CB 1.692 31.104 29.700 -0.481 0.000 1.228 338 E HN 1.751 nan 8.360 nan 0.000 0.424 339 G N 2.364 111.137 108.800 -0.045 0.000 2.225 339 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.264 339 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.264 339 G C 0.823 175.746 174.900 0.037 0.000 1.060 339 G CA 0.774 45.905 45.100 0.053 0.000 0.833 339 G HN 0.503 nan 8.290 nan 0.000 0.498 340 K N -0.558 119.823 120.400 -0.032 0.000 2.211 340 K HA -0.087 4.231 4.320 -0.004 0.000 0.204 340 K C 1.772 178.315 176.600 -0.095 0.000 1.047 340 K CA 1.314 57.547 56.287 -0.089 0.000 0.935 340 K CB -0.073 32.378 32.500 -0.081 0.000 0.728 340 K HN 0.386 nan 8.250 nan 0.000 0.452 341 D N 0.134 120.507 120.400 -0.046 0.000 2.264 341 D HA -0.057 4.581 4.640 -0.004 0.000 0.208 341 D C 1.399 177.679 176.300 -0.033 0.000 0.966 341 D CA 0.995 54.974 54.000 -0.036 0.000 0.864 341 D CB 0.187 40.980 40.800 -0.011 0.000 0.933 341 D HN 0.046 nan 8.370 nan 0.000 0.499 342 S N -0.184 115.509 115.700 -0.011 0.000 2.524 342 S HA 0.125 4.593 4.470 -0.004 0.000 0.216 342 S C 1.065 175.615 174.600 -0.084 0.000 0.987 342 S CA -0.131 58.087 58.200 0.029 0.000 0.909 342 S CB 0.484 63.777 63.200 0.155 0.000 0.781 342 S HN 0.204 nan 8.310 nan 0.000 0.521 343 M N 2.396 121.811 119.600 -0.308 0.000 2.243 343 M HA 0.202 4.680 4.480 -0.004 0.000 0.341 343 M C -2.488 173.568 176.300 -0.406 0.000 1.130 343 M CA -1.721 53.151 55.300 -0.713 0.000 1.162 343 M CB -0.134 31.999 32.600 -0.777 0.000 1.497 343 M HN -0.156 nan 8.290 nan 0.000 0.456 344 P HA -0.011 nan 4.420 nan 0.000 0.269 344 P C 0.180 177.362 177.300 -0.196 0.000 1.209 344 P CA -0.015 62.963 63.100 -0.203 0.000 0.776 344 P CB 0.479 32.094 31.700 -0.142 0.000 0.876 345 E N 1.813 121.941 120.200 -0.120 0.000 2.153 345 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 345 E C 1.565 178.111 176.600 -0.090 0.000 0.988 345 E CA 1.246 57.587 56.400 -0.098 0.000 0.811 345 E CB -0.018 29.645 29.700 -0.063 0.000 0.746 345 E HN 0.630 nan 8.360 nan 0.000 0.466 346 E N 0.423 120.576 120.200 -0.078 0.000 2.110 346 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 346 E C 2.064 178.615 176.600 -0.081 0.000 0.988 346 E CA 0.709 57.074 56.400 -0.059 0.000 0.804 346 E CB 0.050 29.731 29.700 -0.031 0.000 0.745 346 E HN 0.199 nan 8.360 nan 0.000 0.458 347 L N 0.259 121.401 121.223 -0.135 0.000 2.341 347 L HA -0.029 4.309 4.340 -0.004 0.000 0.214 347 L C 2.446 179.207 176.870 -0.182 0.000 1.115 347 L CA 0.365 55.101 54.840 -0.174 0.000 0.820 347 L CB -0.175 41.706 42.059 -0.298 0.000 0.944 347 L HN 0.113 nan 8.230 nan 0.000 0.452 348 Q N 0.258 119.949 119.800 -0.182 0.000 2.291 348 Q HA -0.130 4.208 4.340 -0.004 0.000 0.205 348 Q C 2.332 178.274 176.000 -0.096 0.000 0.970 348 Q CA 1.327 57.040 55.803 -0.149 0.000 0.876 348 Q CB -0.076 28.579 28.738 -0.138 0.000 0.935 348 Q HN 0.563 nan 8.270 nan 0.000 0.455 349 A N 0.260 123.033 122.820 -0.079 0.000 2.067 349 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 349 A C 1.769 179.326 177.584 -0.046 0.000 1.156 349 A CA 0.673 52.678 52.037 -0.054 0.000 0.683 349 A CB -0.083 18.890 19.000 -0.044 0.000 0.808 349 A HN 0.262 nan 8.150 nan 0.000 0.455 350 L N -0.242 120.949 121.223 -0.053 0.000 2.585 350 L HA 0.138 4.476 4.340 -0.004 0.000 0.226 350 L C 0.515 177.368 176.870 -0.029 0.000 1.113 350 L CA -0.080 54.738 54.840 -0.037 0.000 0.876 350 L CB 0.269 42.307 42.059 -0.036 0.000 1.072 350 L HN 0.329 nan 8.230 nan 0.000 0.468 351 V N -3.922 115.967 119.914 -0.042 0.000 3.103 351 V HA 0.684 4.801 4.120 -0.004 0.000 0.318 351 V C 0.145 176.220 176.094 -0.032 0.000 1.114 351 V CA -0.858 61.423 62.300 -0.031 0.000 1.020 351 V CB 2.058 33.856 31.823 -0.041 0.000 1.085 351 V HN -0.213 nan 8.190 nan 0.000 0.446 352 V N 0.000 119.899 119.914 -0.025 0.000 2.409 352 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 352 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 352 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556