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 2v7p_1_B DATA FIRST_RESID 22 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVRAX XGSYGDLEGA RAVVLAAXXX XXXXXXXXXQ LLDRNAQVFA DATA SEQUENCE QVVPRVLEAA EAVLLVATNP VDVMTQVAYR LSGLPPGRVV GSGTILDTAR DATA SEQUENCE FRALLAEYLR VAPQSVHAYV LGEHGDSEVL VWSSAQVPLE FAEARGRALS DATA SEQUENCE PEDRARIDEG VRRAAYRIIE GKGATYYGIG AGLARLVRAI LTDEKGVYTV DATA SEQUENCE SAFTPEVEGV LEXVSLSLPR ILGAGGVEXG TVYPSLSPEE REALRRSAEI DATA SEQUENCE LKEAAFALGF 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.322 176.300 0.037 0.000 1.140 22 M CA 0.000 55.317 55.300 0.028 0.000 0.988 22 M CB 0.000 32.607 32.600 0.012 0.000 1.302 23 K N 1.372 121.791 120.400 0.031 0.000 2.397 23 K HA 0.771 5.091 4.320 0.000 0.000 0.253 23 K C -2.127 174.487 176.600 0.023 0.000 0.932 23 K CA -0.622 55.687 56.287 0.038 0.000 0.795 23 K CB 2.720 35.244 32.500 0.040 0.000 1.159 23 K HN 0.589 nan 8.250 nan 0.000 0.424 24 V N 3.128 123.056 119.914 0.023 0.000 2.513 24 V HA 0.764 4.884 4.120 0.000 0.000 0.299 24 V C -0.370 175.733 176.094 0.016 0.000 1.035 24 V CA -0.243 62.064 62.300 0.013 0.000 0.889 24 V CB 1.534 33.359 31.823 0.005 0.000 0.988 24 V HN 0.888 nan 8.190 nan 0.000 0.440 25 G N 5.806 114.612 108.800 0.010 0.000 2.400 25 G HA2 0.708 4.668 3.960 0.000 0.000 0.333 25 G HA3 0.708 4.668 3.960 0.000 0.000 0.333 25 G C -1.104 173.796 174.900 0.000 0.000 1.143 25 G CA -0.640 44.466 45.100 0.010 0.000 0.914 25 G HN 0.769 nan 8.290 nan 0.000 0.480 26 I N 1.620 122.187 120.570 -0.004 0.000 2.468 26 I HA 0.217 4.387 4.170 0.000 0.000 0.284 26 I C -0.643 175.462 176.117 -0.021 0.000 1.038 26 I CA -0.828 60.464 61.300 -0.013 0.000 1.083 26 I CB 2.357 40.348 38.000 -0.015 0.000 1.223 26 I HN 0.055 nan 8.210 nan 0.000 0.443 27 V N 5.244 125.144 119.914 -0.023 0.000 2.350 27 V HA 0.746 4.867 4.120 0.000 0.000 0.276 27 V C 0.534 176.615 176.094 -0.022 0.000 1.028 27 V CA -0.386 61.898 62.300 -0.026 0.000 0.860 27 V CB 0.936 32.751 31.823 -0.013 0.000 0.990 27 V HN 1.044 nan 8.190 nan 0.000 0.453 28 G N 3.464 112.251 108.800 -0.022 0.000 2.826 28 G HA2 -0.139 3.822 3.960 0.000 0.000 0.623 28 G HA3 -0.139 3.822 3.960 0.000 0.000 0.623 28 G C -0.046 174.839 174.900 -0.024 0.000 1.127 28 G CA -0.078 45.017 45.100 -0.008 0.000 1.165 28 G HN 0.802 nan 8.290 nan 0.000 0.504 29 S N 1.062 116.750 115.700 -0.021 0.000 2.577 29 S HA 0.580 5.051 4.470 0.000 0.000 0.239 29 S C 1.474 176.050 174.600 -0.041 0.000 1.236 29 S CA 0.791 58.966 58.200 -0.041 0.000 1.233 29 S CB -0.554 62.659 63.200 0.022 0.000 0.908 29 S HN 1.458 nan 8.310 nan 0.000 0.493 30 G N 1.744 110.506 108.800 -0.064 0.000 2.666 30 G HA2 0.272 4.232 3.960 0.000 0.000 0.207 30 G HA3 0.272 4.232 3.960 0.000 0.000 0.207 30 G C 1.146 175.932 174.900 -0.191 0.000 1.481 30 G CA -0.270 44.794 45.100 -0.059 0.000 1.071 30 G HN 0.366 nan 8.290 nan 0.000 0.572 31 M N -0.641 118.828 119.600 -0.217 0.000 2.086 31 M HA -0.061 4.419 4.480 0.000 0.000 0.261 31 M C 2.712 178.852 176.300 -0.266 0.000 1.067 31 M CA 0.929 55.977 55.300 -0.421 0.000 1.116 31 M CB -1.482 30.752 32.600 -0.609 0.000 1.348 31 M HN 0.190 nan 8.290 nan 0.000 0.407 32 V N 0.064 119.916 119.914 -0.104 0.000 2.307 32 V HA -0.142 3.978 4.120 0.000 0.000 0.245 32 V C 2.640 178.711 176.094 -0.039 0.000 1.045 32 V CA 2.027 64.321 62.300 -0.010 0.000 1.024 32 V CB -1.669 30.168 31.823 0.024 0.000 0.651 32 V HN 0.555 nan 8.190 nan 0.000 0.449 33 G N 0.203 108.958 108.800 -0.076 0.000 2.402 33 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 33 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 33 G C 1.893 176.718 174.900 -0.125 0.000 1.162 33 G CA 1.358 46.411 45.100 -0.077 0.000 0.777 33 G HN 0.630 nan 8.290 nan 0.000 0.539 34 S N 1.098 116.634 115.700 -0.273 0.000 2.383 34 S HA 0.210 4.680 4.470 0.000 0.000 0.227 34 S C 2.584 177.103 174.600 -0.135 0.000 1.026 34 S CA 1.388 59.358 58.200 -0.384 0.000 0.981 34 S CB -0.388 62.168 63.200 -1.072 0.000 0.818 34 S HN 0.544 nan 8.310 nan 0.000 0.472 35 A N 1.644 124.422 122.820 -0.070 0.000 1.930 35 A HA 0.022 4.343 4.320 0.000 0.000 0.217 35 A C 2.380 180.067 177.584 0.172 0.000 1.175 35 A CA 1.891 54.007 52.037 0.132 0.000 0.627 35 A CB -1.553 17.557 19.000 0.184 0.000 0.815 35 A HN 0.562 nan 8.150 nan 0.000 0.443 36 T N 0.354 114.957 114.554 0.082 0.000 2.708 36 T HA -0.038 4.312 4.350 0.000 0.000 0.266 36 T C 2.250 176.990 174.700 0.068 0.000 1.037 36 T CA 1.620 63.759 62.100 0.064 0.000 1.146 36 T CB -0.450 68.432 68.868 0.024 0.000 0.865 36 T HN 0.588 nan 8.240 nan 0.000 0.435 37 A N 0.451 123.304 122.820 0.056 0.000 1.933 37 A HA -0.111 4.209 4.320 0.000 0.000 0.218 37 A C 2.109 179.773 177.584 0.134 0.000 1.175 37 A CA 1.524 53.600 52.037 0.066 0.000 0.628 37 A CB -0.972 18.052 19.000 0.039 0.000 0.814 37 A HN 0.560 nan 8.150 nan 0.000 0.444 38 Y N 0.624 120.938 120.300 0.024 0.000 2.145 38 Y HA -0.079 4.471 4.550 0.001 0.000 0.286 38 Y C 2.709 178.648 175.900 0.064 0.000 1.145 38 Y CA 1.069 59.203 58.100 0.056 0.000 1.148 38 Y CB -0.787 37.725 38.460 0.086 0.000 0.981 38 Y HN 0.306 nan 8.280 nan 0.000 0.507 39 A N 0.269 123.133 122.820 0.073 0.000 1.908 39 A HA -0.188 4.132 4.320 0.000 0.000 0.218 39 A C 2.370 179.930 177.584 -0.041 0.000 1.181 39 A CA 1.927 53.947 52.037 -0.029 0.000 0.627 39 A CB -1.241 17.788 19.000 0.047 0.000 0.818 39 A HN 0.547 nan 8.150 nan 0.000 0.445 40 L N -0.940 120.281 121.223 -0.003 0.000 2.079 40 L HA -0.230 4.110 4.340 0.000 0.000 0.210 40 L C 3.082 179.942 176.870 -0.017 0.000 1.081 40 L CA 1.148 55.981 54.840 -0.012 0.000 0.752 40 L CB -0.504 41.557 42.059 0.002 0.000 0.896 40 L HN 0.468 nan 8.230 nan 0.000 0.433 41 A N -0.184 122.630 122.820 -0.011 0.000 1.872 41 A HA -0.102 4.218 4.320 0.000 0.000 0.214 41 A C 2.214 179.804 177.584 0.011 0.000 1.187 41 A CA 1.084 53.123 52.037 0.004 0.000 0.614 41 A CB -0.579 18.442 19.000 0.035 0.000 0.826 41 A HN 0.331 nan 8.150 nan 0.000 0.442 42 L N -0.608 120.557 121.223 -0.097 0.000 2.141 42 L HA -0.076 4.264 4.340 0.000 0.000 0.209 42 L C 2.022 178.953 176.870 0.103 0.000 1.094 42 L CA 0.812 55.602 54.840 -0.083 0.000 0.763 42 L CB -0.341 41.544 42.059 -0.291 0.000 0.908 42 L HN 0.361 nan 8.230 nan 0.000 0.437 43 L N -0.573 120.677 121.223 0.044 0.000 2.591 43 L HA 0.152 4.492 4.340 0.000 0.000 0.228 43 L C 1.337 178.134 176.870 -0.121 0.000 1.133 43 L CA 0.364 55.221 54.840 0.029 0.000 0.880 43 L CB -0.409 41.635 42.059 -0.025 0.000 1.033 43 L HN 0.443 nan 8.230 nan 0.000 0.450 44 G N 0.282 109.032 108.800 -0.084 0.000 2.249 44 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 44 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 44 G C 0.782 175.536 174.900 -0.243 0.000 1.036 44 G CA 0.453 45.349 45.100 -0.339 0.000 0.824 44 G HN 0.168 nan 8.290 nan 0.000 0.504 45 V N -0.548 119.289 119.914 -0.129 0.000 2.358 45 V HA 0.282 4.403 4.120 0.000 0.000 0.246 45 V C 1.912 177.962 176.094 -0.072 0.000 1.047 45 V CA 2.558 64.802 62.300 -0.093 0.000 1.035 45 V CB -0.370 31.418 31.823 -0.058 0.000 0.658 45 V HN 1.376 nan 8.190 nan 0.000 0.452 46 A N -1.077 121.712 122.820 -0.053 0.000 2.423 46 A HA 0.690 5.010 4.320 0.000 0.000 0.304 46 A C 0.694 178.260 177.584 -0.030 0.000 1.104 46 A CA -0.553 51.466 52.037 -0.030 0.000 0.757 46 A CB 1.466 20.462 19.000 -0.007 0.000 1.313 46 A HN 0.060 nan 8.150 nan 0.000 0.423 47 R N 0.146 120.641 120.500 -0.009 0.000 2.153 47 R HA 0.099 4.439 4.340 0.000 0.000 0.218 47 R C 0.260 176.590 176.300 0.049 0.000 1.072 47 R CA 1.780 57.873 56.100 -0.012 0.000 0.990 47 R CB 0.088 30.407 30.300 0.032 0.000 0.889 47 R HN 0.766 nan 8.270 nan 0.000 0.452 48 E N -0.534 119.724 120.200 0.096 0.000 2.275 48 E HA 0.389 4.740 4.350 0.000 0.000 0.270 48 E C -1.677 174.979 176.600 0.093 0.000 0.882 48 E CA -0.822 55.672 56.400 0.156 0.000 0.758 48 E CB 1.955 31.773 29.700 0.197 0.000 1.195 48 E HN -0.083 nan 8.360 nan 0.000 0.419 49 V N 4.425 124.397 119.914 0.096 0.000 2.483 49 V HA 0.377 4.497 4.120 0.000 0.000 0.297 49 V C -0.631 175.499 176.094 0.060 0.000 1.027 49 V CA -0.796 61.541 62.300 0.062 0.000 0.855 49 V CB 1.738 33.591 31.823 0.051 0.000 0.995 49 V HN 0.508 nan 8.190 nan 0.000 0.424 50 V N 6.468 126.406 119.914 0.039 0.000 2.417 50 V HA 0.501 4.621 4.120 0.000 0.000 0.291 50 V C -0.238 175.861 176.094 0.009 0.000 1.024 50 V CA -0.488 61.827 62.300 0.026 0.000 0.861 50 V CB 1.744 33.579 31.823 0.020 0.000 0.985 50 V HN 0.642 nan 8.190 nan 0.000 0.436 51 L N 5.515 126.741 121.223 0.004 0.000 2.296 51 L HA 0.664 5.004 4.340 0.000 0.000 0.286 51 L C -0.681 176.169 176.870 -0.032 0.000 1.023 51 L CA -0.599 54.236 54.840 -0.009 0.000 0.812 51 L CB 1.882 43.946 42.059 0.008 0.000 1.223 51 L HN 0.362 nan 8.230 nan 0.000 0.421 52 V N 2.640 122.522 119.914 -0.053 0.000 2.531 52 V HA 0.546 4.666 4.120 0.000 0.000 0.301 52 V C -0.803 175.234 176.094 -0.094 0.000 1.034 52 V CA -0.510 61.726 62.300 -0.107 0.000 0.865 52 V CB 2.049 33.772 31.823 -0.168 0.000 0.995 52 V HN 0.703 nan 8.190 nan 0.000 0.424 53 D N 2.813 123.154 120.400 -0.098 0.000 2.803 53 D HA 0.317 4.958 4.640 0.000 0.000 0.218 53 D C 0.677 176.935 176.300 -0.069 0.000 1.245 53 D CA -0.559 53.403 54.000 -0.063 0.000 0.821 53 D CB 2.550 43.338 40.800 -0.021 0.000 1.626 53 D HN 0.316 nan 8.370 nan 0.000 0.487 54 L N 0.764 121.958 121.223 -0.050 0.000 2.129 54 L HA -0.131 4.209 4.340 0.000 0.000 0.212 54 L C 1.056 177.907 176.870 -0.031 0.000 1.087 54 L CA 1.124 55.941 54.840 -0.039 0.000 0.757 54 L CB -0.141 41.911 42.059 -0.012 0.000 0.896 54 L HN 0.363 nan 8.230 nan 0.000 0.434 55 D N 0.174 120.560 120.400 -0.023 0.000 2.402 55 D HA 0.012 4.652 4.640 0.000 0.000 0.235 55 D C 1.201 177.485 176.300 -0.027 0.000 1.226 55 D CA -0.074 53.913 54.000 -0.022 0.000 0.918 55 D CB 0.715 41.505 40.800 -0.015 0.000 1.043 55 D HN -0.051 nan 8.370 nan 0.000 0.506 56 R N 2.195 122.676 120.500 -0.032 0.000 2.081 56 R HA -0.093 4.247 4.340 0.000 0.000 0.235 56 R C 1.953 178.234 176.300 -0.032 0.000 1.131 56 R CA 0.720 56.798 56.100 -0.036 0.000 0.960 56 R CB -0.638 29.640 30.300 -0.036 0.000 0.856 56 R HN 0.237 nan 8.270 nan 0.000 0.436 57 K N 0.938 121.318 120.400 -0.033 0.000 2.148 57 K HA -0.035 4.285 4.320 0.000 0.000 0.204 57 K C 2.143 178.710 176.600 -0.055 0.000 1.050 57 K CA 0.863 57.127 56.287 -0.039 0.000 0.942 57 K CB -0.705 31.772 32.500 -0.038 0.000 0.724 57 K HN 0.171 nan 8.250 nan 0.000 0.446 58 L N 0.788 121.980 121.223 -0.052 0.000 2.027 58 L HA 0.093 4.433 4.340 0.000 0.000 0.206 58 L C 2.341 179.197 176.870 -0.023 0.000 1.074 58 L CA 2.139 56.935 54.840 -0.074 0.000 0.745 58 L CB -0.939 41.101 42.059 -0.032 0.000 0.898 58 L HN 0.205 nan 8.230 nan 0.000 0.433 59 A N -0.875 121.956 122.820 0.019 0.000 1.877 59 A HA -0.262 4.059 4.320 0.000 0.000 0.216 59 A C 2.179 179.781 177.584 0.029 0.000 1.186 59 A CA 1.869 53.935 52.037 0.049 0.000 0.620 59 A CB -0.671 18.333 19.000 0.006 0.000 0.822 59 A HN 0.660 nan 8.150 nan 0.000 0.443 60 Q N -0.529 119.266 119.800 -0.007 0.000 2.077 60 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 60 Q C 2.453 178.436 176.000 -0.028 0.000 0.989 60 Q CA 1.668 57.462 55.803 -0.014 0.000 0.853 60 Q CB -0.465 28.260 28.738 -0.021 0.000 0.907 60 Q HN 0.689 nan 8.270 nan 0.000 0.418 61 A N 0.559 123.339 122.820 -0.066 0.000 1.883 61 A HA -0.250 4.070 4.320 0.000 0.000 0.217 61 A C 1.630 179.149 177.584 -0.109 0.000 1.186 61 A CA 1.869 53.838 52.037 -0.113 0.000 0.624 61 A CB -0.949 17.936 19.000 -0.192 0.000 0.822 61 A HN 0.441 nan 8.150 nan 0.000 0.444 62 H N -0.775 118.262 119.070 -0.055 0.000 2.353 62 H HA 0.009 4.565 4.556 0.000 0.000 0.300 62 H C 2.496 177.788 175.328 -0.059 0.000 1.090 62 H CA 1.182 57.194 56.048 -0.060 0.000 1.327 62 H CB -0.023 29.707 29.762 -0.053 0.000 1.383 62 H HN 0.554 nan 8.280 nan 0.000 0.508 63 A N 1.072 123.939 122.820 0.078 0.000 1.883 63 A HA -0.230 4.090 4.320 0.000 0.000 0.217 63 A C 2.115 179.662 177.584 -0.062 0.000 1.186 63 A CA 1.901 53.952 52.037 0.023 0.000 0.624 63 A CB -0.362 18.651 19.000 0.021 0.000 0.822 63 A HN 0.480 nan 8.150 nan 0.000 0.444 64 E N -0.767 119.362 120.200 -0.118 0.000 2.051 64 E HA -0.222 4.128 4.350 0.000 0.000 0.192 64 E C 1.771 177.986 176.600 -0.642 0.000 0.991 64 E CA 1.207 57.410 56.400 -0.329 0.000 0.799 64 E CB -0.228 29.375 29.700 -0.163 0.000 0.748 64 E HN 0.611 nan 8.360 nan 0.000 0.449 65 D N 0.698 120.937 120.400 -0.268 0.000 2.117 65 D HA -0.124 4.516 4.640 0.000 0.000 0.197 65 D C 1.836 178.096 176.300 -0.066 0.000 0.987 65 D CA 0.941 54.860 54.000 -0.136 0.000 0.829 65 D CB -0.030 40.759 40.800 -0.019 0.000 0.961 65 D HN 0.125 nan 8.370 nan 0.000 0.460 66 I N -0.232 120.330 120.570 -0.014 0.000 2.333 66 I HA -0.142 4.028 4.170 0.000 0.000 0.246 66 I C 2.298 178.463 176.117 0.079 0.000 1.106 66 I CA 0.137 61.508 61.300 0.118 0.000 1.411 66 I CB -0.136 37.961 38.000 0.161 0.000 1.082 66 I HN 0.063 nan 8.210 nan 0.000 0.420 67 L N 1.016 122.222 121.223 -0.029 0.000 2.051 67 L HA -0.318 4.022 4.340 0.000 0.000 0.214 67 L C 2.392 179.304 176.870 0.070 0.000 1.076 67 L CA 2.211 57.048 54.840 -0.004 0.000 0.758 67 L CB -0.871 41.167 42.059 -0.036 0.000 0.890 67 L HN 0.313 nan 8.230 nan 0.000 0.433 68 H N -1.475 117.646 119.070 0.086 0.000 2.521 68 H HA 0.059 4.615 4.556 0.000 0.000 0.286 68 H C 2.072 177.460 175.328 0.101 0.000 1.034 68 H CA 0.392 56.478 56.048 0.065 0.000 1.278 68 H CB -0.025 29.790 29.762 0.089 0.000 1.386 68 H HN 0.551 nan 8.280 nan 0.000 0.567 69 A N 0.786 123.778 122.820 0.287 0.000 2.066 69 A HA -0.141 4.179 4.320 0.000 0.000 0.218 69 A C 2.481 180.182 177.584 0.195 0.000 1.157 69 A CA 1.371 53.638 52.037 0.383 0.000 0.670 69 A CB -0.737 18.517 19.000 0.425 0.000 0.804 69 A HN 0.532 nan 8.150 nan 0.000 0.453 70 T N -1.842 112.748 114.554 0.060 0.000 2.833 70 T HA -0.057 4.293 4.350 0.000 0.000 0.269 70 T C -0.419 174.207 174.700 -0.123 0.000 1.054 70 T CA 1.318 63.404 62.100 -0.024 0.000 1.135 70 T CB -1.480 67.358 68.868 -0.049 0.000 0.869 70 T HN 0.365 nan 8.240 nan 0.000 0.466 71 P HA 0.083 nan 4.420 nan 0.000 0.225 71 P C 0.642 177.728 177.300 -0.357 0.000 1.148 71 P CA 0.583 63.476 63.100 -0.344 0.000 0.779 71 P CB -0.314 31.106 31.700 -0.467 0.000 0.780 72 F N -1.258 118.667 119.950 -0.041 0.000 2.615 72 F HA 0.220 4.747 4.527 0.000 0.000 0.297 72 F C 1.938 177.660 175.800 -0.130 0.000 1.124 72 F CA 0.494 58.458 58.000 -0.061 0.000 1.451 72 F CB -0.732 38.251 39.000 -0.029 0.000 1.103 72 F HN -0.059 nan 8.300 nan 0.000 0.569 73 A N -1.746 121.047 122.820 -0.045 0.000 2.085 73 A HA 0.386 4.706 4.320 0.000 0.000 0.202 73 A C -0.225 177.076 177.584 -0.472 0.000 2.124 73 A CA -0.143 51.718 52.037 -0.294 0.000 1.584 73 A CB 0.309 19.175 19.000 -0.225 0.000 1.136 73 A HN 0.108 nan 8.150 nan 0.000 0.493 74 H N 0.101 119.139 119.070 -0.052 0.000 2.690 74 H HA 0.443 4.999 4.556 0.000 0.000 0.368 74 H C -2.783 172.465 175.328 -0.135 0.000 1.150 74 H CA -2.115 53.883 56.048 -0.085 0.000 1.174 74 H CB 1.313 31.028 29.762 -0.078 0.000 1.684 74 H HN 0.267 nan 8.280 nan 0.000 0.538 75 P HA 0.070 nan 4.420 nan 0.000 0.270 75 P C -0.565 176.558 177.300 -0.295 0.000 1.242 75 P CA -0.005 62.952 63.100 -0.239 0.000 0.768 75 P CB 0.579 32.117 31.700 -0.271 0.000 0.820 76 V N 4.405 124.107 119.914 -0.354 0.000 2.711 76 V HA 0.213 4.333 4.120 0.000 0.000 0.304 76 V C -0.686 175.257 176.094 -0.252 0.000 1.097 76 V CA -0.620 61.519 62.300 -0.268 0.000 0.906 76 V CB 1.824 33.599 31.823 -0.081 0.000 1.015 76 V HN 0.481 nan 8.190 nan 0.000 0.427 77 W N 4.278 125.589 121.300 0.018 0.000 2.497 77 W HA 0.502 5.162 4.660 0.001 0.000 0.354 77 W C -0.021 176.505 176.519 0.012 0.000 1.111 77 W CA -0.618 56.735 57.345 0.013 0.000 1.510 77 W CB 0.803 30.268 29.460 0.008 0.000 1.466 77 W HN 0.350 nan 8.180 nan 0.000 0.409 78 V N 5.315 125.357 119.914 0.214 0.000 2.465 78 V HA 0.580 4.701 4.120 0.000 0.000 0.279 78 V C 0.330 176.496 176.094 0.121 0.000 1.045 78 V CA -0.860 61.519 62.300 0.131 0.000 0.938 78 V CB 0.820 32.693 31.823 0.083 0.000 0.986 78 V HN 0.597 nan 8.190 nan 0.000 0.467 79 R N 3.470 124.021 120.500 0.085 0.000 2.716 79 R HA 0.876 5.216 4.340 0.000 0.000 0.271 79 R C -0.864 175.453 176.300 0.028 0.000 1.028 79 R CA -0.708 55.424 56.100 0.053 0.000 0.883 79 R CB 1.816 32.145 30.300 0.048 0.000 1.250 79 R HN 0.655 nan 8.270 nan 0.000 0.465 84 S N -1.422 114.217 115.700 -0.102 0.000 2.768 84 S HA 0.554 5.024 4.470 0.000 0.000 0.300 84 S C 0.882 175.404 174.600 -0.131 0.000 1.122 84 S CA -0.463 57.629 58.200 -0.181 0.000 0.995 84 S CB 0.852 63.988 63.200 -0.106 0.000 1.195 84 S HN 0.523 nan 8.310 nan 0.000 0.547 85 Y N 0.929 121.218 120.300 -0.019 0.000 2.207 85 Y HA 0.055 4.606 4.550 0.000 0.000 0.287 85 Y C 2.765 178.653 175.900 -0.020 0.000 1.156 85 Y CA 1.397 59.483 58.100 -0.023 0.000 1.182 85 Y CB -1.268 37.176 38.460 -0.026 0.000 0.979 85 Y HN 0.846 nan 8.280 nan 0.000 0.521 86 G N -0.423 108.462 108.800 0.141 0.000 2.479 86 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 86 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 86 G C 1.255 176.180 174.900 0.042 0.000 1.115 86 G CA 1.193 46.337 45.100 0.073 0.000 0.757 86 G HN 0.355 nan 8.290 nan 0.000 0.560 87 D N 0.164 120.582 120.400 0.030 0.000 2.347 87 D HA 0.036 4.676 4.640 0.000 0.000 0.215 87 D C 2.230 178.543 176.300 0.023 0.000 0.976 87 D CA 0.106 54.114 54.000 0.013 0.000 0.884 87 D CB 0.219 41.015 40.800 -0.006 0.000 0.915 87 D HN 0.318 nan 8.370 nan 0.000 0.526 88 L N 1.075 122.324 121.223 0.044 0.000 2.610 88 L HA -0.023 4.317 4.340 0.000 0.000 0.232 88 L C 1.044 177.933 176.870 0.032 0.000 1.149 88 L CA 0.004 54.870 54.840 0.044 0.000 0.872 88 L CB -0.233 41.870 42.059 0.073 0.000 0.992 88 L HN -0.137 nan 8.230 nan 0.000 0.447 89 E N 0.466 120.683 120.200 0.028 0.000 2.529 89 E HA 0.186 4.536 4.350 0.000 0.000 0.259 89 E C 1.240 177.849 176.600 0.014 0.000 0.966 89 E CA 0.570 56.981 56.400 0.018 0.000 0.937 89 E CB 0.606 30.313 29.700 0.013 0.000 0.923 89 E HN 0.613 nan 8.360 nan 0.000 0.468 90 G N 2.273 111.080 108.800 0.011 0.000 2.179 90 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 90 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 90 G C 0.532 175.439 174.900 0.013 0.000 0.977 90 G CA 0.303 45.410 45.100 0.011 0.000 0.641 90 G HN 1.594 nan 8.290 nan 0.000 0.533 91 A N 0.021 122.849 122.820 0.014 0.000 2.511 91 A HA 0.610 4.930 4.320 0.000 0.000 0.242 91 A C 1.413 179.001 177.584 0.008 0.000 1.069 91 A CA 0.568 52.613 52.037 0.013 0.000 0.763 91 A CB 0.258 19.267 19.000 0.015 0.000 1.001 91 A HN 0.272 nan 8.150 nan 0.000 0.498 92 R N 0.620 121.124 120.500 0.006 0.000 2.312 92 R HA 0.325 4.665 4.340 0.000 0.000 0.205 92 R C 0.129 176.428 176.300 -0.002 0.000 0.904 92 R CA 1.025 57.126 56.100 0.002 0.000 1.052 92 R CB -0.023 30.278 30.300 0.003 0.000 1.014 92 R HN 0.840 nan 8.270 nan 0.000 0.503 93 A N 0.078 122.897 122.820 -0.003 0.000 2.520 93 A HA 0.611 4.932 4.320 0.000 0.000 0.298 93 A C -1.282 176.298 177.584 -0.008 0.000 1.051 93 A CA -0.493 51.539 52.037 -0.009 0.000 0.690 93 A CB 2.101 21.092 19.000 -0.015 0.000 1.281 93 A HN -0.083 nan 8.150 nan 0.000 0.402 94 V N 2.335 122.241 119.914 -0.013 0.000 2.482 94 V HA 0.366 4.487 4.120 0.000 0.000 0.295 94 V C -0.356 175.723 176.094 -0.024 0.000 1.026 94 V CA -0.601 61.690 62.300 -0.014 0.000 0.856 94 V CB 1.679 33.494 31.823 -0.014 0.000 1.001 94 V HN 0.743 nan 8.190 nan 0.000 0.424 95 V N 6.444 126.345 119.914 -0.021 0.000 2.488 95 V HA 0.316 4.436 4.120 0.000 0.000 0.277 95 V C 0.147 176.223 176.094 -0.030 0.000 1.046 95 V CA -0.237 62.050 62.300 -0.020 0.000 0.986 95 V CB 1.291 33.106 31.823 -0.014 0.000 0.989 95 V HN 0.616 nan 8.190 nan 0.000 0.475 96 L N 5.170 126.374 121.223 -0.031 0.000 2.287 96 L HA 0.551 4.891 4.340 0.000 0.000 0.280 96 L C 0.679 177.580 176.870 0.051 0.000 1.055 96 L CA -0.149 54.655 54.840 -0.061 0.000 0.863 96 L CB 0.927 42.859 42.059 -0.213 0.000 1.245 96 L HN 0.762 nan 8.230 nan 0.000 0.432 97 A N 2.495 125.338 122.820 0.039 0.000 2.676 97 A HA 0.694 5.015 4.320 0.000 0.000 0.297 97 A C 0.615 178.243 177.584 0.074 0.000 1.132 97 A CA -0.128 51.949 52.037 0.067 0.000 0.972 97 A CB 0.277 19.293 19.000 0.027 0.000 1.197 97 A HN 0.628 nan 8.150 nan 0.000 0.524 112 L N 0.643 121.872 121.223 0.010 0.000 2.141 112 L HA -0.006 4.334 4.340 0.000 0.000 0.209 112 L C 2.556 179.426 176.870 -0.001 0.000 1.094 112 L CA 1.499 56.344 54.840 0.008 0.000 0.763 112 L CB -0.145 41.919 42.059 0.008 0.000 0.908 112 L HN 0.518 nan 8.230 nan 0.000 0.437 113 L N 0.158 121.379 121.223 -0.003 0.000 2.017 113 L HA -0.208 4.132 4.340 0.000 0.000 0.208 113 L C 1.916 178.781 176.870 -0.008 0.000 1.073 113 L CA 1.924 56.754 54.840 -0.016 0.000 0.745 113 L CB -0.937 41.120 42.059 -0.004 0.000 0.894 113 L HN 0.142 nan 8.230 nan 0.000 0.432 114 D N -0.239 120.169 120.400 0.013 0.000 2.133 114 D HA -0.188 4.452 4.640 0.000 0.000 0.195 114 D C 2.308 178.623 176.300 0.026 0.000 0.997 114 D CA 1.460 55.476 54.000 0.027 0.000 0.840 114 D CB -0.045 40.770 40.800 0.026 0.000 0.947 114 D HN 0.416 nan 8.370 nan 0.000 0.452 115 R N 0.093 120.605 120.500 0.020 0.000 2.115 115 R HA 0.016 4.356 4.340 0.000 0.000 0.226 115 R C 1.765 178.083 176.300 0.031 0.000 1.100 115 R CA 0.566 56.683 56.100 0.029 0.000 0.980 115 R CB -0.204 30.112 30.300 0.027 0.000 0.875 115 R HN 0.178 nan 8.270 nan 0.000 0.445 116 N N 1.516 120.215 118.700 -0.001 0.000 2.109 116 N HA -0.083 4.657 4.740 0.000 0.000 0.188 116 N C 1.836 177.308 175.510 -0.063 0.000 1.034 116 N CA 1.522 54.553 53.050 -0.031 0.000 0.846 116 N CB -0.518 37.905 38.487 -0.107 0.000 1.010 116 N HN 0.146 nan 8.380 nan 0.000 0.425 117 A N 0.893 123.648 122.820 -0.109 0.000 1.940 117 A HA -0.288 4.032 4.320 0.000 0.000 0.221 117 A C 2.218 179.842 177.584 0.067 0.000 1.190 117 A CA 2.202 54.194 52.037 -0.075 0.000 0.647 117 A CB -0.802 18.201 19.000 0.005 0.000 0.821 117 A HN 0.357 nan 8.150 nan 0.000 0.457 118 Q N -0.401 119.446 119.800 0.079 0.000 2.119 118 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 118 Q C 1.876 177.953 176.000 0.128 0.000 0.972 118 Q CA 1.843 57.706 55.803 0.100 0.000 0.847 118 Q CB -0.583 28.199 28.738 0.074 0.000 0.903 118 Q HN 0.367 nan 8.270 nan 0.000 0.433 119 V N 0.356 120.363 119.914 0.155 0.000 2.324 119 V HA -0.258 3.862 4.120 0.000 0.000 0.250 119 V C 1.934 178.189 176.094 0.267 0.000 1.060 119 V CA 1.917 64.340 62.300 0.204 0.000 1.042 119 V CB -0.715 31.260 31.823 0.254 0.000 0.650 119 V HN 0.317 nan 8.190 nan 0.000 0.450 120 F N 0.582 120.533 119.950 0.001 0.000 2.234 120 F HA -0.002 4.525 4.527 0.000 0.000 0.299 120 F C 2.369 178.160 175.800 -0.015 0.000 1.087 120 F CA 0.742 58.732 58.000 -0.017 0.000 1.340 120 F CB -1.120 37.847 39.000 -0.056 0.000 1.031 120 F HN 0.092 nan 8.300 nan 0.000 0.500 121 A N -0.514 122.415 122.820 0.181 0.000 1.933 121 A HA -0.184 4.136 4.320 0.000 0.000 0.218 121 A C 2.230 179.843 177.584 0.049 0.000 1.175 121 A CA 1.360 53.459 52.037 0.104 0.000 0.628 121 A CB -0.464 18.604 19.000 0.113 0.000 0.814 121 A HN 0.292 nan 8.150 nan 0.000 0.444 122 Q N -0.492 119.341 119.800 0.056 0.000 2.049 122 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 122 Q C 2.361 178.347 176.000 -0.023 0.000 0.971 122 Q CA 1.617 57.437 55.803 0.028 0.000 0.833 122 Q CB -0.669 28.108 28.738 0.065 0.000 0.896 122 Q HN 0.487 nan 8.270 nan 0.000 0.434 123 V N 0.348 120.250 119.914 -0.021 0.000 2.407 123 V HA -0.144 3.976 4.120 0.000 0.000 0.245 123 V C 2.482 178.456 176.094 -0.201 0.000 1.041 123 V CA 0.976 63.233 62.300 -0.071 0.000 1.040 123 V CB -0.442 31.331 31.823 -0.083 0.000 0.671 123 V HN 0.056 nan 8.190 nan 0.000 0.455 124 V N 0.493 120.290 119.914 -0.195 0.000 2.295 124 V HA -0.145 3.975 4.120 0.000 0.000 0.246 124 V C 0.123 176.115 176.094 -0.171 0.000 1.049 124 V CA 2.479 64.664 62.300 -0.193 0.000 1.024 124 V CB -1.769 29.971 31.823 -0.137 0.000 0.648 124 V HN 0.503 nan 8.190 nan 0.000 0.447 125 P HA -0.157 nan 4.420 nan 0.000 0.215 125 P C 1.650 178.815 177.300 -0.226 0.000 1.157 125 P CA 1.390 64.401 63.100 -0.149 0.000 0.874 125 P CB -0.152 31.478 31.700 -0.116 0.000 0.790 126 R N -0.662 119.614 120.500 -0.373 0.000 2.092 126 R HA -0.018 4.322 4.340 0.000 0.000 0.231 126 R C 2.183 178.154 176.300 -0.548 0.000 1.119 126 R CA 0.933 56.656 56.100 -0.628 0.000 0.970 126 R CB -1.632 27.866 30.300 -1.336 0.000 0.864 126 R HN 0.193 nan 8.270 nan 0.000 0.440 127 V N 1.723 121.401 119.914 -0.394 0.000 2.307 127 V HA -0.189 3.931 4.120 0.000 0.000 0.245 127 V C 2.500 178.526 176.094 -0.114 0.000 1.045 127 V CA 1.503 63.706 62.300 -0.162 0.000 1.024 127 V CB -0.420 31.348 31.823 -0.092 0.000 0.651 127 V HN 0.180 nan 8.190 nan 0.000 0.449 128 L N -0.045 121.104 121.223 -0.123 0.000 2.056 128 L HA -0.182 4.158 4.340 0.000 0.000 0.207 128 L C 2.617 179.442 176.870 -0.075 0.000 1.078 128 L CA 1.918 56.708 54.840 -0.083 0.000 0.749 128 L CB -0.705 41.308 42.059 -0.077 0.000 0.901 128 L HN 0.473 nan 8.230 nan 0.000 0.433 129 E N 0.874 121.015 120.200 -0.099 0.000 2.114 129 E HA -0.298 4.052 4.350 0.000 0.000 0.199 129 E C 2.041 178.609 176.600 -0.055 0.000 1.008 129 E CA 1.722 58.074 56.400 -0.081 0.000 0.810 129 E CB 0.025 29.662 29.700 -0.105 0.000 0.739 129 E HN 0.486 nan 8.360 nan 0.000 0.456 130 A N 0.402 123.190 122.820 -0.053 0.000 1.984 130 A HA 0.451 4.771 4.320 0.000 0.000 0.214 130 A C 1.020 178.602 177.584 -0.003 0.000 1.173 130 A CA 0.708 52.739 52.037 -0.010 0.000 0.673 130 A CB 0.189 19.209 19.000 0.033 0.000 0.830 130 A HN 0.341 nan 8.150 nan 0.000 0.453 131 A N -1.198 121.615 122.820 -0.012 0.000 2.475 131 A HA 0.563 4.883 4.320 0.000 0.000 0.301 131 A C 0.190 177.765 177.584 -0.015 0.000 1.059 131 A CA -0.395 51.638 52.037 -0.006 0.000 0.710 131 A CB 0.658 19.660 19.000 0.003 0.000 1.288 131 A HN 0.116 nan 8.150 nan 0.000 0.408 132 E N -0.809 119.388 120.200 -0.006 0.000 2.542 132 E HA -0.289 4.062 4.350 0.000 0.000 0.254 132 E C 0.707 177.307 176.600 -0.001 0.000 1.491 132 E CA 1.399 57.798 56.400 -0.001 0.000 0.696 132 E CB -1.794 27.906 29.700 0.001 0.000 1.246 132 E HN 1.007 nan 8.360 nan 0.000 0.403 133 A N 0.623 123.441 122.820 -0.004 0.000 2.366 133 A HA 0.365 4.686 4.320 0.000 0.000 0.272 133 A C 0.464 178.046 177.584 -0.004 0.000 1.135 133 A CA -0.436 51.599 52.037 -0.004 0.000 0.804 133 A CB 0.855 19.851 19.000 -0.006 0.000 1.064 133 A HN -0.005 nan 8.150 nan 0.000 0.499 134 V N 4.127 124.039 119.914 -0.002 0.000 2.572 134 V HA 0.059 4.180 4.120 0.000 0.000 0.291 134 V C 0.410 176.500 176.094 -0.006 0.000 1.039 134 V CA 0.249 62.548 62.300 -0.000 0.000 1.055 134 V CB 0.542 32.364 31.823 -0.003 0.000 0.969 134 V HN 0.674 nan 8.190 nan 0.000 0.482 135 L N 6.218 127.441 121.223 -0.000 0.000 2.265 135 L HA 0.490 4.830 4.340 0.000 0.000 0.288 135 L C -0.266 176.605 176.870 0.001 0.000 1.058 135 L CA -0.157 54.679 54.840 -0.007 0.000 0.809 135 L CB 1.109 43.165 42.059 -0.005 0.000 1.179 135 L HN 0.482 nan 8.230 nan 0.000 0.429 136 L N 4.759 125.977 121.223 -0.008 0.000 2.319 136 L HA 0.499 4.839 4.340 0.000 0.000 0.281 136 L C -0.735 176.144 176.870 0.015 0.000 1.005 136 L CA -0.577 54.260 54.840 -0.006 0.000 0.828 136 L CB 1.870 43.913 42.059 -0.026 0.000 1.227 136 L HN 0.298 nan 8.230 nan 0.000 0.415 137 V N 4.599 124.540 119.914 0.046 0.000 2.439 137 V HA 0.447 4.568 4.120 0.000 0.000 0.282 137 V C 0.734 176.872 176.094 0.074 0.000 1.039 137 V CA 0.132 62.499 62.300 0.112 0.000 0.913 137 V CB 1.334 33.270 31.823 0.189 0.000 0.983 137 V HN 0.943 nan 8.190 nan 0.000 0.460 138 A N 3.091 125.970 122.820 0.099 0.000 2.138 138 A HA 0.243 4.563 4.320 0.000 0.000 0.203 138 A C 1.125 178.752 177.584 0.073 0.000 1.286 138 A CA 0.144 52.211 52.037 0.050 0.000 0.929 138 A CB 0.021 19.042 19.000 0.036 0.000 0.975 138 A HN 0.655 nan 8.150 nan 0.000 0.480 139 T N 2.234 116.875 114.554 0.145 0.000 2.933 139 T HA 0.088 4.438 4.350 0.000 0.000 0.306 139 T C 0.112 174.817 174.700 0.008 0.000 1.045 139 T CA 0.416 62.575 62.100 0.098 0.000 1.143 139 T CB -0.098 68.864 68.868 0.157 0.000 1.003 139 T HN 0.472 nan 8.240 nan 0.000 0.540 140 N N 3.107 121.816 118.700 0.015 0.000 2.493 140 N HA 0.322 5.062 4.740 0.000 0.000 0.275 140 N C -2.418 173.068 175.510 -0.039 0.000 1.186 140 N CA -1.648 51.415 53.050 0.022 0.000 0.978 140 N CB 0.693 39.220 38.487 0.067 0.000 1.184 140 N HN 0.395 nan 8.380 nan 0.000 0.487 141 P HA -0.017 nan 4.420 nan 0.000 0.276 141 P C 0.584 177.890 177.300 0.010 0.000 1.253 141 P CA 0.019 63.131 63.100 0.019 0.000 0.766 141 P CB 1.333 33.040 31.700 0.011 0.000 0.845 142 V N 3.328 123.285 119.914 0.072 0.000 2.515 142 V HA -0.190 3.930 4.120 0.000 0.000 0.250 142 V C 1.666 177.770 176.094 0.018 0.000 1.058 142 V CA 2.000 64.317 62.300 0.028 0.000 1.064 142 V CB -0.640 31.184 31.823 0.002 0.000 0.675 142 V HN 0.456 nan 8.190 nan 0.000 0.461 143 D N -0.317 120.110 120.400 0.044 0.000 2.117 143 D HA -0.123 4.517 4.640 0.000 0.000 0.198 143 D C 2.154 178.470 176.300 0.026 0.000 0.982 143 D CA 1.714 55.737 54.000 0.039 0.000 0.828 143 D CB -0.128 40.703 40.800 0.052 0.000 0.967 143 D HN 0.437 nan 8.370 nan 0.000 0.464 144 V N 1.471 121.388 119.914 0.005 0.000 2.358 144 V HA -0.208 3.912 4.120 0.000 0.000 0.246 144 V C 2.469 178.500 176.094 -0.105 0.000 1.047 144 V CA 1.076 63.366 62.300 -0.017 0.000 1.035 144 V CB -0.328 31.483 31.823 -0.020 0.000 0.658 144 V HN 0.171 nan 8.190 nan 0.000 0.452 145 M N -0.188 119.310 119.600 -0.170 0.000 2.279 145 M HA -0.119 4.361 4.480 0.000 0.000 0.264 145 M C 2.203 178.441 176.300 -0.104 0.000 1.062 145 M CA 1.645 56.745 55.300 -0.334 0.000 1.099 145 M CB -1.740 30.561 32.600 -0.499 0.000 1.394 145 M HN 0.385 nan 8.290 nan 0.000 0.426 146 T N 0.130 114.688 114.554 0.007 0.000 2.737 146 T HA -0.197 4.153 4.350 0.000 0.000 0.265 146 T C 1.834 176.610 174.700 0.125 0.000 1.038 146 T CA 1.626 63.782 62.100 0.093 0.000 1.144 146 T CB -0.168 68.744 68.868 0.074 0.000 0.866 146 T HN 0.410 nan 8.240 nan 0.000 0.434 147 Q N 0.507 120.372 119.800 0.108 0.000 2.096 147 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 147 Q C 2.224 178.261 176.000 0.062 0.000 0.982 147 Q CA 1.359 57.279 55.803 0.195 0.000 0.850 147 Q CB -0.365 28.500 28.738 0.212 0.000 0.901 147 Q HN 0.321 nan 8.270 nan 0.000 0.422 148 V N 0.671 120.463 119.914 -0.203 0.000 2.295 148 V HA -0.297 3.823 4.120 0.000 0.000 0.246 148 V C 2.313 178.306 176.094 -0.169 0.000 1.049 148 V CA 1.870 63.828 62.300 -0.570 0.000 1.024 148 V CB -1.154 30.249 31.823 -0.700 0.000 0.648 148 V HN 0.574 nan 8.190 nan 0.000 0.447 149 A N -0.990 121.880 122.820 0.082 0.000 1.933 149 A HA -0.277 4.043 4.320 0.000 0.000 0.218 149 A C 2.162 179.813 177.584 0.112 0.000 1.175 149 A CA 2.169 54.316 52.037 0.183 0.000 0.628 149 A CB -0.748 18.415 19.000 0.272 0.000 0.814 149 A HN 0.680 nan 8.150 nan 0.000 0.444 150 Y N 0.669 120.975 120.300 0.010 0.000 2.114 150 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 150 Y C 2.421 178.291 175.900 -0.050 0.000 1.143 150 Y CA 1.918 60.005 58.100 -0.023 0.000 1.135 150 Y CB -0.287 38.158 38.460 -0.024 0.000 0.980 150 Y HN 0.181 nan 8.280 nan 0.000 0.499 151 R N 0.408 120.753 120.500 -0.258 0.000 2.081 151 R HA -0.132 4.208 4.340 0.000 0.000 0.235 151 R C 2.379 178.586 176.300 -0.154 0.000 1.131 151 R CA 1.587 57.523 56.100 -0.274 0.000 0.960 151 R CB -1.136 29.248 30.300 0.140 0.000 0.856 151 R HN 0.446 nan 8.270 nan 0.000 0.436 152 L N 1.005 122.199 121.223 -0.050 0.000 2.156 152 L HA -0.106 4.234 4.340 0.000 0.000 0.208 152 L C 2.519 179.349 176.870 -0.066 0.000 1.095 152 L CA 1.456 56.287 54.840 -0.014 0.000 0.770 152 L CB -0.464 41.611 42.059 0.026 0.000 0.914 152 L HN 0.262 nan 8.230 nan 0.000 0.439 153 S N -0.629 115.014 115.700 -0.094 0.000 2.446 153 S HA 0.012 4.482 4.470 0.000 0.000 0.225 153 S C 1.691 176.231 174.600 -0.099 0.000 1.016 153 S CA 0.532 58.685 58.200 -0.078 0.000 0.943 153 S CB -0.059 63.119 63.200 -0.036 0.000 0.786 153 S HN 0.485 nan 8.310 nan 0.000 0.508 154 G N 1.230 109.927 108.800 -0.172 0.000 2.203 154 G HA2 -0.240 3.721 3.960 0.000 0.000 0.263 154 G HA3 -0.240 3.721 3.960 0.000 0.000 0.263 154 G C -0.069 174.780 174.900 -0.086 0.000 1.012 154 G CA 0.683 45.689 45.100 -0.156 0.000 0.749 154 G HN 0.565 nan 8.290 nan 0.000 0.512 155 L N -0.049 121.146 121.223 -0.046 0.000 2.416 155 L HA 0.469 4.809 4.340 0.000 0.000 0.262 155 L C -1.495 175.448 176.870 0.121 0.000 1.093 155 L CA -2.401 52.462 54.840 0.038 0.000 0.801 155 L CB 0.672 42.767 42.059 0.060 0.000 1.191 155 L HN -0.125 nan 8.230 nan 0.000 0.459 156 P HA -0.013 nan 4.420 nan 0.000 0.265 156 P C -2.010 175.393 177.300 0.171 0.000 1.187 156 P CA -0.817 62.361 63.100 0.130 0.000 0.766 156 P CB -0.026 31.719 31.700 0.076 0.000 0.820 157 P HA -0.176 nan 4.420 nan 0.000 0.218 157 P C 1.421 178.715 177.300 -0.009 0.000 1.148 157 P CA 1.849 64.924 63.100 -0.042 0.000 0.822 157 P CB -0.396 31.251 31.700 -0.088 0.000 0.784 158 G N 0.053 108.870 108.800 0.028 0.000 2.509 158 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 158 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 158 G C 1.588 176.503 174.900 0.026 0.000 1.124 158 G CA 0.064 45.175 45.100 0.019 0.000 0.776 158 G HN 0.299 nan 8.290 nan 0.000 0.547 159 R N -0.535 119.992 120.500 0.045 0.000 2.317 159 R HA 0.213 4.553 4.340 0.000 0.000 0.208 159 R C -0.496 175.834 176.300 0.050 0.000 0.914 159 R CA -0.050 56.075 56.100 0.041 0.000 1.060 159 R CB 0.761 31.086 30.300 0.043 0.000 1.015 159 R HN 0.184 nan 8.270 nan 0.000 0.498 160 V N 1.858 121.812 119.914 0.067 0.000 2.325 160 V HA 0.266 4.386 4.120 0.000 0.000 0.280 160 V C -0.474 175.651 176.094 0.051 0.000 1.016 160 V CA -0.674 61.674 62.300 0.080 0.000 0.818 160 V CB 1.804 33.724 31.823 0.162 0.000 1.019 160 V HN -0.173 nan 8.190 nan 0.000 0.434 161 V N 3.551 123.484 119.914 0.032 0.000 2.495 161 V HA 0.798 4.918 4.120 0.000 0.000 0.298 161 V C 0.698 176.799 176.094 0.011 0.000 1.031 161 V CA -0.409 61.897 62.300 0.009 0.000 0.871 161 V CB 2.003 33.818 31.823 -0.013 0.000 0.988 161 V HN 0.823 nan 8.190 nan 0.000 0.432 162 G N 1.660 110.463 108.800 0.004 0.000 2.389 162 G HA2 0.455 4.415 3.960 0.000 0.000 0.328 162 G HA3 0.455 4.415 3.960 0.000 0.000 0.328 162 G C 0.985 175.859 174.900 -0.043 0.000 1.133 162 G CA 0.274 45.372 45.100 -0.003 0.000 0.891 162 G HN 0.889 nan 8.290 nan 0.000 0.485 163 S N 1.375 117.034 115.700 -0.068 0.000 2.374 163 S HA 0.051 4.521 4.470 0.000 0.000 0.227 163 S C 2.031 176.554 174.600 -0.127 0.000 1.037 163 S CA 1.369 59.503 58.200 -0.110 0.000 1.024 163 S CB -0.958 62.157 63.200 -0.140 0.000 0.861 163 S HN 2.390 nan 8.310 nan 0.000 0.456 164 G N 1.326 110.038 108.800 -0.147 0.000 2.574 164 G HA2 -0.383 3.577 3.960 0.000 0.000 0.286 164 G HA3 -0.383 3.577 3.960 0.000 0.000 0.286 164 G C 0.708 175.544 174.900 -0.107 0.000 1.212 164 G CA 1.569 46.614 45.100 -0.091 0.000 0.979 164 G HN 1.409 nan 8.290 nan 0.000 0.557 165 T N -0.674 113.883 114.554 0.005 0.000 3.219 165 T HA 0.445 4.795 4.350 0.000 0.000 0.249 165 T C 2.236 176.969 174.700 0.055 0.000 1.099 165 T CA 1.027 63.172 62.100 0.075 0.000 0.988 165 T CB 0.119 69.039 68.868 0.088 0.000 0.999 165 T HN 0.762 nan 8.240 nan 0.000 0.550 166 I N 0.135 120.709 120.570 0.007 0.000 2.264 166 I HA -0.113 4.057 4.170 0.000 0.000 0.248 166 I C 2.012 178.160 176.117 0.052 0.000 1.111 166 I CA 1.128 62.450 61.300 0.036 0.000 1.382 166 I CB -0.034 37.963 38.000 -0.005 0.000 1.060 166 I HN 0.303 nan 8.210 nan 0.000 0.418 167 L N 0.578 121.818 121.223 0.028 0.000 2.109 167 L HA -0.181 4.159 4.340 0.000 0.000 0.207 167 L C 2.031 178.967 176.870 0.110 0.000 1.086 167 L CA 1.841 56.719 54.840 0.065 0.000 0.760 167 L CB -0.852 41.241 42.059 0.058 0.000 0.910 167 L HN 0.268 nan 8.230 nan 0.000 0.437 168 D N -1.233 119.252 120.400 0.142 0.000 2.144 168 D HA -0.181 4.459 4.640 0.000 0.000 0.199 168 D C 1.782 178.167 176.300 0.142 0.000 0.984 168 D CA 1.905 55.986 54.000 0.136 0.000 0.834 168 D CB -0.001 40.883 40.800 0.141 0.000 0.955 168 D HN 0.390 nan 8.370 nan 0.000 0.465 169 T N 1.145 115.790 114.554 0.152 0.000 2.737 169 T HA -0.085 4.265 4.350 0.000 0.000 0.265 169 T C 2.152 176.941 174.700 0.147 0.000 1.038 169 T CA 1.300 63.515 62.100 0.191 0.000 1.144 169 T CB -0.201 68.773 68.868 0.177 0.000 0.866 169 T HN 0.182 nan 8.240 nan 0.000 0.434 170 A N 1.770 124.656 122.820 0.110 0.000 1.933 170 A HA -0.133 4.187 4.320 0.000 0.000 0.218 170 A C 2.366 179.997 177.584 0.077 0.000 1.175 170 A CA 1.473 53.556 52.037 0.077 0.000 0.628 170 A CB -0.473 18.569 19.000 0.070 0.000 0.814 170 A HN 0.423 nan 8.150 nan 0.000 0.444 171 R N -1.941 118.621 120.500 0.104 0.000 2.075 171 R HA -0.078 4.262 4.340 0.000 0.000 0.232 171 R C 2.017 178.410 176.300 0.156 0.000 1.126 171 R CA 1.418 57.582 56.100 0.108 0.000 0.963 171 R CB -0.480 29.881 30.300 0.101 0.000 0.858 171 R HN 0.541 nan 8.270 nan 0.000 0.435 172 F N 2.060 121.985 119.950 -0.040 0.000 2.102 172 F HA -0.137 4.391 4.527 0.001 0.000 0.298 172 F C 2.029 177.762 175.800 -0.111 0.000 1.105 172 F CA 1.483 59.420 58.000 -0.105 0.000 1.239 172 F CB -0.331 38.574 39.000 -0.158 0.000 0.991 172 F HN -0.168 nan 8.300 nan 0.000 0.474 173 R N -0.039 120.408 120.500 -0.087 0.000 2.081 173 R HA -0.106 4.234 4.340 0.000 0.000 0.235 173 R C 2.453 178.692 176.300 -0.102 0.000 1.131 173 R CA 1.405 57.383 56.100 -0.204 0.000 0.960 173 R CB -0.843 29.369 30.300 -0.147 0.000 0.856 173 R HN 0.339 nan 8.270 nan 0.000 0.436 174 A N 0.996 123.805 122.820 -0.019 0.000 1.933 174 A HA -0.118 4.202 4.320 0.000 0.000 0.218 174 A C 2.142 179.745 177.584 0.033 0.000 1.175 174 A CA 1.147 53.188 52.037 0.007 0.000 0.628 174 A CB -0.455 18.562 19.000 0.029 0.000 0.814 174 A HN 0.181 nan 8.150 nan 0.000 0.444 175 L N -0.862 120.398 121.223 0.063 0.000 2.072 175 L HA -0.103 4.237 4.340 0.000 0.000 0.205 175 L C 2.507 179.443 176.870 0.110 0.000 1.079 175 L CA 0.805 55.707 54.840 0.104 0.000 0.752 175 L CB -0.438 41.707 42.059 0.142 0.000 0.906 175 L HN 0.361 nan 8.230 nan 0.000 0.436 176 L N -0.461 120.778 121.223 0.027 0.000 2.131 176 L HA -0.187 4.154 4.340 0.000 0.000 0.210 176 L C 2.848 179.755 176.870 0.061 0.000 1.092 176 L CA 1.012 55.855 54.840 0.004 0.000 0.759 176 L CB -0.643 41.275 42.059 -0.234 0.000 0.903 176 L HN 0.242 nan 8.230 nan 0.000 0.435 177 A N -0.084 122.736 122.820 0.001 0.000 1.877 177 A HA -0.230 4.090 4.320 0.000 0.000 0.216 177 A C 2.173 179.793 177.584 0.060 0.000 1.186 177 A CA 1.679 53.721 52.037 0.008 0.000 0.620 177 A CB -0.420 18.565 19.000 -0.025 0.000 0.822 177 A HN 0.427 nan 8.150 nan 0.000 0.443 178 E N -1.810 118.438 120.200 0.081 0.000 2.077 178 E HA -0.210 4.141 4.350 0.000 0.000 0.193 178 E C 1.869 178.535 176.600 0.110 0.000 0.989 178 E CA 1.434 57.884 56.400 0.084 0.000 0.800 178 E CB -0.287 29.467 29.700 0.090 0.000 0.746 178 E HN 0.784 nan 8.360 nan 0.000 0.452 179 Y N 0.754 121.082 120.300 0.047 0.000 2.242 179 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 179 Y C 1.741 177.684 175.900 0.071 0.000 1.137 179 Y CA 1.299 59.437 58.100 0.064 0.000 1.181 179 Y CB 0.180 38.693 38.460 0.089 0.000 0.989 179 Y HN -0.053 nan 8.280 nan 0.000 0.527 180 L N -0.514 120.822 121.223 0.188 0.000 2.554 180 L HA 0.110 4.450 4.340 0.000 0.000 0.225 180 L C 0.259 177.179 176.870 0.083 0.000 1.104 180 L CA 0.013 54.949 54.840 0.160 0.000 0.866 180 L CB 0.060 42.306 42.059 0.311 0.000 1.047 180 L HN -0.071 nan 8.230 nan 0.000 0.468 181 R N 0.745 121.274 120.500 0.048 0.000 3.209 181 R HA -0.119 4.221 4.340 0.000 0.000 0.252 181 R C -0.683 175.646 176.300 0.049 0.000 0.958 181 R CA 0.762 56.880 56.100 0.030 0.000 0.651 181 R CB -2.505 27.796 30.300 0.001 0.000 1.142 181 R HN 0.308 nan 8.270 nan 0.000 0.441 182 V N -3.624 116.320 119.914 0.050 0.000 3.078 182 V HA 0.930 5.050 4.120 0.000 0.000 0.311 182 V C 0.401 176.488 176.094 -0.011 0.000 1.138 182 V CA -0.780 61.540 62.300 0.034 0.000 1.007 182 V CB 2.497 34.354 31.823 0.056 0.000 1.045 182 V HN 0.406 nan 8.190 nan 0.000 0.432 183 A N 4.173 126.979 122.820 -0.024 0.000 2.511 183 A HA 0.513 4.833 4.320 0.000 0.000 0.242 183 A C -0.915 176.621 177.584 -0.081 0.000 1.069 183 A CA -0.401 51.611 52.037 -0.040 0.000 0.763 183 A CB -0.235 18.745 19.000 -0.033 0.000 1.001 183 A HN 0.898 nan 8.150 nan 0.000 0.498 184 P HA -0.187 nan 4.420 nan 0.000 0.219 184 P C 0.807 178.016 177.300 -0.150 0.000 1.146 184 P CA 1.260 64.295 63.100 -0.109 0.000 0.808 184 P CB 0.152 31.814 31.700 -0.064 0.000 0.779 185 Q N -0.125 119.611 119.800 -0.106 0.000 2.297 185 Q HA -0.054 4.287 4.340 0.000 0.000 0.208 185 Q C 1.896 177.779 176.000 -0.195 0.000 0.981 185 Q CA 1.421 57.164 55.803 -0.100 0.000 0.876 185 Q CB -0.855 27.859 28.738 -0.040 0.000 0.921 185 Q HN 0.223 nan 8.270 nan 0.000 0.446 186 S N -0.755 114.792 115.700 -0.254 0.000 2.577 186 S HA 0.169 4.639 4.470 0.000 0.000 0.219 186 S C -0.123 174.080 174.600 -0.662 0.000 0.962 186 S CA -0.245 57.730 58.200 -0.375 0.000 0.921 186 S CB 0.636 63.716 63.200 -0.200 0.000 0.789 186 S HN -0.018 nan 8.310 nan 0.000 0.497 187 V N 3.040 122.571 119.914 -0.639 0.000 2.334 187 V HA 0.326 4.446 4.120 0.000 0.000 0.281 187 V C -0.952 174.760 176.094 -0.638 0.000 1.016 187 V CA -0.724 61.217 62.300 -0.600 0.000 0.832 187 V CB 0.656 32.239 31.823 -0.399 0.000 0.999 187 V HN 0.402 nan 8.190 nan 0.000 0.439 188 H N 3.381 122.313 119.070 -0.231 0.000 2.638 188 H HA 0.825 5.381 4.556 -0.000 0.000 0.303 188 H C 0.072 175.245 175.328 -0.259 0.000 1.034 188 H CA -0.036 55.901 56.048 -0.184 0.000 1.225 188 H CB 1.388 31.076 29.762 -0.123 0.000 1.394 188 H HN 0.857 nan 8.280 nan 0.000 0.477 189 A N 2.989 125.679 122.820 -0.216 0.000 2.566 189 A HA 0.591 4.911 4.320 0.000 0.000 0.297 189 A C -1.646 175.846 177.584 -0.153 0.000 1.059 189 A CA -0.934 50.858 52.037 -0.409 0.000 0.691 189 A CB 1.083 19.536 19.000 -0.912 0.000 1.282 189 A HN 0.724 nan 8.150 nan 0.000 0.401 190 Y N -0.809 119.513 120.300 0.037 0.000 2.638 190 Y HA 0.861 5.411 4.550 0.000 0.000 0.339 190 Y C -1.161 174.838 175.900 0.165 0.000 1.084 190 Y CA -1.568 56.604 58.100 0.121 0.000 1.068 190 Y CB 1.466 39.950 38.460 0.040 0.000 1.294 190 Y HN 0.479 nan 8.280 nan 0.000 0.480 191 V N 3.211 123.382 119.914 0.427 0.000 2.540 191 V HA 0.498 4.618 4.120 0.000 0.000 0.302 191 V C -0.351 175.855 176.094 0.188 0.000 1.035 191 V CA -0.740 61.684 62.300 0.207 0.000 0.873 191 V CB 1.464 33.335 31.823 0.080 0.000 0.992 191 V HN 0.720 nan 8.190 nan 0.000 0.428 192 L N 3.128 124.437 121.223 0.144 0.000 2.286 192 L HA 0.995 5.336 4.340 0.000 0.000 0.265 192 L C 0.938 177.837 176.870 0.048 0.000 1.012 192 L CA -0.025 54.862 54.840 0.079 0.000 0.818 192 L CB 1.825 43.945 42.059 0.101 0.000 1.337 192 L HN 0.922 nan 8.230 nan 0.000 0.438 193 G N 0.811 109.627 108.800 0.027 0.000 2.481 193 G HA2 -0.220 3.740 3.960 0.000 0.000 0.230 193 G HA3 -0.220 3.740 3.960 0.000 0.000 0.230 193 G C -0.423 174.498 174.900 0.035 0.000 1.210 193 G CA -0.045 45.070 45.100 0.025 0.000 0.936 193 G HN 0.808 nan 8.290 nan 0.000 0.583 194 E N 0.570 120.791 120.200 0.035 0.000 2.344 194 E HA 0.274 4.624 4.350 0.000 0.000 0.270 194 E C 0.116 176.765 176.600 0.081 0.000 1.021 194 E CA -0.273 56.157 56.400 0.050 0.000 0.887 194 E CB 0.266 29.981 29.700 0.025 0.000 0.997 194 E HN 0.642 nan 8.360 nan 0.000 0.429 195 H N 3.829 122.901 119.070 0.004 0.000 3.362 195 H HA 0.305 4.862 4.556 0.000 0.000 0.248 195 H C 0.010 175.342 175.328 0.007 0.000 1.276 195 H CA 1.372 57.424 56.048 0.007 0.000 1.520 195 H CB -0.371 29.396 29.762 0.009 0.000 1.624 195 H HN 0.689 nan 8.280 nan 0.000 0.502 196 G N 3.362 112.025 108.800 -0.228 0.000 2.368 196 G HA2 -0.141 3.819 3.960 0.000 0.000 0.269 196 G HA3 -0.141 3.819 3.960 0.000 0.000 0.269 196 G C -0.060 174.776 174.900 -0.106 0.000 1.291 196 G CA -0.122 44.860 45.100 -0.196 0.000 0.903 196 G HN 0.360 nan 8.290 nan 0.000 0.483 197 D N 0.292 120.647 120.400 -0.075 0.000 2.264 197 D HA -0.001 4.639 4.640 0.000 0.000 0.208 197 D C 2.504 178.780 176.300 -0.040 0.000 0.966 197 D CA 1.843 55.809 54.000 -0.057 0.000 0.864 197 D CB 0.034 40.805 40.800 -0.048 0.000 0.933 197 D HN 0.481 nan 8.370 nan 0.000 0.499 198 S N -0.044 115.638 115.700 -0.029 0.000 2.577 198 S HA 0.008 4.478 4.470 0.000 0.000 0.219 198 S C 0.608 175.201 174.600 -0.011 0.000 0.962 198 S CA -0.616 57.575 58.200 -0.016 0.000 0.921 198 S CB -0.368 62.828 63.200 -0.006 0.000 0.789 198 S HN 0.312 nan 8.310 nan 0.000 0.497 199 E N 1.051 121.240 120.200 -0.019 0.000 2.436 199 E HA 0.237 4.587 4.350 0.000 0.000 0.262 199 E C -0.954 175.635 176.600 -0.019 0.000 1.063 199 E CA -0.533 55.861 56.400 -0.011 0.000 0.944 199 E CB 0.560 30.250 29.700 -0.016 0.000 0.950 199 E HN 0.109 nan 8.360 nan 0.000 0.444 200 V N 3.158 123.069 119.914 -0.006 0.000 2.378 200 V HA 0.155 4.275 4.120 0.000 0.000 0.288 200 V C -0.371 175.695 176.094 -0.048 0.000 1.016 200 V CA -0.932 61.367 62.300 -0.003 0.000 0.840 200 V CB 0.939 32.785 31.823 0.037 0.000 0.994 200 V HN 0.517 nan 8.190 nan 0.000 0.431 201 L N 5.603 126.739 121.223 -0.145 0.000 2.313 201 L HA 0.292 4.633 4.340 0.000 0.000 0.282 201 L C 0.283 177.036 176.870 -0.196 0.000 1.092 201 L CA 0.395 54.993 54.840 -0.404 0.000 0.831 201 L CB 1.405 42.957 42.059 -0.844 0.000 1.159 201 L HN 0.465 nan 8.230 nan 0.000 0.442 202 V N 4.585 124.417 119.914 -0.136 0.000 2.267 202 V HA 0.014 4.134 4.120 0.000 0.000 0.254 202 V C 0.492 176.547 176.094 -0.065 0.000 1.144 202 V CA -0.272 61.983 62.300 -0.076 0.000 0.992 202 V CB -0.499 31.198 31.823 -0.209 0.000 1.199 202 V HN 0.825 nan 8.190 nan 0.000 0.493 203 W N 1.957 123.289 121.300 0.053 0.000 2.436 203 W HA -0.135 4.525 4.660 0.000 0.000 0.284 203 W C 2.674 179.195 176.519 0.003 0.000 1.225 203 W CA 1.200 58.590 57.345 0.074 0.000 1.271 203 W CB -0.304 29.192 29.460 0.060 0.000 1.114 203 W HN 0.666 nan 8.180 nan 0.000 0.559 204 S N -0.184 115.640 115.700 0.207 0.000 2.383 204 S HA -0.197 4.273 4.470 0.000 0.000 0.229 204 S C 1.562 176.197 174.600 0.057 0.000 1.030 204 S CA 1.566 59.836 58.200 0.118 0.000 1.002 204 S CB -0.965 62.286 63.200 0.084 0.000 0.829 204 S HN 0.190 nan 8.310 nan 0.000 0.467 205 S N 0.468 116.165 115.700 -0.006 0.000 2.650 205 S HA 0.703 5.173 4.470 0.000 0.000 0.240 205 S C 0.402 174.944 174.600 -0.096 0.000 1.007 205 S CA -0.198 57.975 58.200 -0.045 0.000 0.984 205 S CB 0.049 63.214 63.200 -0.058 0.000 0.910 205 S HN 0.721 nan 8.310 nan 0.000 0.509 206 A N 1.714 124.472 122.820 -0.104 0.000 2.511 206 A HA 0.514 4.834 4.320 0.000 0.000 0.242 206 A C 0.202 177.733 177.584 -0.089 0.000 1.069 206 A CA 0.089 52.032 52.037 -0.155 0.000 0.763 206 A CB 0.201 19.077 19.000 -0.206 0.000 1.001 206 A HN 0.614 nan 8.150 nan 0.000 0.498 207 Q N 1.057 120.794 119.800 -0.105 0.000 2.389 207 Q HA 0.524 4.864 4.340 0.000 0.000 0.277 207 Q C -0.425 175.477 176.000 -0.163 0.000 1.082 207 Q CA -0.793 54.967 55.803 -0.072 0.000 0.810 207 Q CB 2.287 31.024 28.738 -0.001 0.000 1.374 207 Q HN 0.480 nan 8.270 nan 0.000 0.422 208 V N -0.879 118.865 119.914 -0.284 0.000 3.426 208 V HA 0.138 4.259 4.120 0.000 0.000 0.271 208 V C -1.844 174.064 176.094 -0.310 0.000 1.530 208 V CA -0.229 61.754 62.300 -0.528 0.000 1.021 208 V CB -0.152 30.877 31.823 -1.324 0.000 0.824 208 V HN 0.525 nan 8.190 nan 0.000 0.432 209 P HA 0.057 nan 4.420 nan 0.000 0.314 209 P C 1.355 178.725 177.300 0.118 0.000 1.376 209 P CA 0.099 63.245 63.100 0.077 0.000 0.821 209 P CB 0.011 31.756 31.700 0.074 0.000 1.691 210 L N -1.533 119.788 121.223 0.163 0.000 3.981 210 L HA -0.319 4.022 4.340 0.000 0.000 0.310 210 L C 1.865 178.814 176.870 0.132 0.000 1.031 210 L CA 2.205 57.131 54.840 0.142 0.000 0.788 210 L CB -1.887 40.228 42.059 0.093 0.000 1.014 210 L HN 0.427 nan 8.230 nan 0.000 0.554 211 E N -2.350 117.927 120.200 0.128 0.000 2.122 211 E HA -0.082 4.268 4.350 0.000 0.000 0.190 211 E C 1.852 178.521 176.600 0.115 0.000 0.977 211 E CA 0.915 57.374 56.400 0.099 0.000 0.820 211 E CB -0.279 29.466 29.700 0.074 0.000 0.770 211 E HN 0.531 nan 8.360 nan 0.000 0.462 212 F N 1.649 121.623 119.950 0.039 0.000 2.063 212 F HA -0.331 4.196 4.527 -0.000 0.000 0.298 212 F C 2.127 177.957 175.800 0.050 0.000 1.109 212 F CA 1.870 59.892 58.000 0.037 0.000 1.212 212 F CB -0.298 38.721 39.000 0.031 0.000 0.973 212 F HN 0.052 nan 8.300 nan 0.000 0.480 213 A N -0.348 122.656 122.820 0.308 0.000 1.898 213 A HA -0.198 4.122 4.320 0.000 0.000 0.216 213 A C 2.178 179.804 177.584 0.070 0.000 1.181 213 A CA 1.621 53.788 52.037 0.218 0.000 0.620 213 A CB -0.886 18.311 19.000 0.330 0.000 0.819 213 A HN 0.461 nan 8.150 nan 0.000 0.442 214 E N 0.149 120.388 120.200 0.064 0.000 2.204 214 E HA -0.038 4.312 4.350 0.000 0.000 0.195 214 E C 0.320 176.907 176.600 -0.022 0.000 0.990 214 E CA 1.079 57.498 56.400 0.031 0.000 0.821 214 E CB -0.109 29.611 29.700 0.034 0.000 0.750 214 E HN 0.468 nan 8.360 nan 0.000 0.477 215 A N 0.815 123.589 122.820 -0.078 0.000 2.876 215 A HA 0.382 4.702 4.320 0.000 0.000 0.309 215 A C 0.356 177.780 177.584 -0.266 0.000 1.168 215 A CA -0.543 51.418 52.037 -0.127 0.000 0.762 215 A CB 0.640 19.583 19.000 -0.094 0.000 1.262 215 A HN -0.101 nan 8.150 nan 0.000 0.435 216 R N 0.825 121.151 120.500 -0.291 0.000 2.334 216 R HA 0.228 4.568 4.340 0.000 0.000 0.216 216 R C 1.230 177.448 176.300 -0.137 0.000 0.905 216 R CA 0.935 56.871 56.100 -0.272 0.000 1.064 216 R CB 0.448 30.600 30.300 -0.247 0.000 1.046 216 R HN 1.695 nan 8.270 nan 0.000 0.508 217 G N 1.033 109.774 108.800 -0.098 0.000 2.138 217 G HA2 -0.245 3.715 3.960 0.000 0.000 0.193 217 G HA3 -0.245 3.715 3.960 0.000 0.000 0.193 217 G C 0.073 174.948 174.900 -0.041 0.000 0.998 217 G CA 0.091 45.153 45.100 -0.063 0.000 0.668 217 G HN 0.310 nan 8.290 nan 0.000 0.516 218 R N -0.659 119.834 120.500 -0.011 0.000 2.772 218 R HA 0.565 4.905 4.340 0.000 0.000 0.288 218 R C 0.863 177.256 176.300 0.154 0.000 1.365 218 R CA 0.313 56.429 56.100 0.026 0.000 1.023 218 R CB 0.259 30.498 30.300 -0.102 0.000 1.261 218 R HN 0.589 nan 8.270 nan 0.000 0.422 219 A N 4.177 127.077 122.820 0.134 0.000 2.238 219 A HA 0.241 4.562 4.320 0.000 0.000 0.208 219 A C 0.613 178.276 177.584 0.132 0.000 1.177 219 A CA 0.151 52.261 52.037 0.120 0.000 0.804 219 A CB -0.114 18.923 19.000 0.061 0.000 0.823 219 A HN 0.792 nan 8.150 nan 0.000 0.482 220 L N 0.561 121.897 121.223 0.188 0.000 3.425 220 L HA -0.165 4.175 4.340 0.000 0.000 0.686 220 L C 0.691 177.550 176.870 -0.019 0.000 1.147 220 L CA -0.091 54.785 54.840 0.060 0.000 1.187 220 L CB -2.470 39.589 42.059 0.001 0.000 1.670 220 L HN 0.625 nan 8.230 nan 0.000 0.874 221 S N 0.268 115.970 115.700 0.002 0.000 2.580 221 S HA 0.244 4.714 4.470 0.000 0.000 0.261 221 S C -1.164 173.371 174.600 -0.109 0.000 1.366 221 S CA -0.614 57.563 58.200 -0.037 0.000 0.996 221 S CB 0.700 63.896 63.200 -0.008 0.000 0.902 221 S HN 0.313 nan 8.310 nan 0.000 0.566 222 P HA -0.111 nan 4.420 nan 0.000 0.217 222 P C 0.993 178.214 177.300 -0.132 0.000 1.148 222 P CA 1.469 64.472 63.100 -0.161 0.000 0.828 222 P CB -0.082 31.547 31.700 -0.119 0.000 0.783 223 E N -0.740 119.414 120.200 -0.077 0.000 2.106 223 E HA -0.147 4.203 4.350 0.000 0.000 0.192 223 E C 1.602 178.180 176.600 -0.036 0.000 0.984 223 E CA 0.945 57.318 56.400 -0.045 0.000 0.806 223 E CB -0.522 29.170 29.700 -0.014 0.000 0.750 223 E HN 0.317 nan 8.360 nan 0.000 0.458 224 D N 0.714 121.088 120.400 -0.042 0.000 2.149 224 D HA -0.071 4.569 4.640 0.000 0.000 0.201 224 D C 1.904 178.146 176.300 -0.098 0.000 0.972 224 D CA 0.723 54.697 54.000 -0.043 0.000 0.835 224 D CB -0.097 40.681 40.800 -0.037 0.000 0.966 224 D HN 0.121 nan 8.370 nan 0.000 0.476 225 R N 0.841 121.224 120.500 -0.195 0.000 2.120 225 R HA -0.030 4.310 4.340 0.000 0.000 0.234 225 R C 2.250 178.506 176.300 -0.074 0.000 1.123 225 R CA 1.030 56.955 56.100 -0.292 0.000 0.975 225 R CB -0.173 29.620 30.300 -0.846 0.000 0.866 225 R HN 0.078 nan 8.270 nan 0.000 0.446 226 A N 1.147 123.915 122.820 -0.087 0.000 1.898 226 A HA -0.138 4.183 4.320 0.000 0.000 0.216 226 A C 2.111 179.708 177.584 0.021 0.000 1.181 226 A CA 0.980 52.998 52.037 -0.031 0.000 0.620 226 A CB -0.323 18.650 19.000 -0.046 0.000 0.819 226 A HN 0.176 nan 8.150 nan 0.000 0.442 227 R N -0.609 119.907 120.500 0.027 0.000 2.083 227 R HA -0.085 4.256 4.340 0.000 0.000 0.237 227 R C 2.011 178.360 176.300 0.083 0.000 1.137 227 R CA 1.749 57.881 56.100 0.053 0.000 0.951 227 R CB -0.455 29.883 30.300 0.063 0.000 0.851 227 R HN 0.587 nan 8.270 nan 0.000 0.434 228 I N 0.672 121.312 120.570 0.118 0.000 2.226 228 I HA -0.311 3.859 4.170 0.000 0.000 0.245 228 I C 2.412 178.615 176.117 0.144 0.000 1.100 228 I CA 1.331 62.737 61.300 0.176 0.000 1.374 228 I CB -0.426 37.759 38.000 0.308 0.000 1.057 228 I HN 0.306 nan 8.210 nan 0.000 0.413 229 D N 0.971 121.469 120.400 0.163 0.000 2.104 229 D HA -0.289 4.351 4.640 0.000 0.000 0.194 229 D C 2.007 178.318 176.300 0.018 0.000 0.994 229 D CA 1.758 55.801 54.000 0.072 0.000 0.830 229 D CB -0.007 40.852 40.800 0.099 0.000 0.959 229 D HN 0.426 nan 8.370 nan 0.000 0.452 230 E N -0.256 119.963 120.200 0.031 0.000 2.058 230 E HA -0.160 4.190 4.350 0.000 0.000 0.194 230 E C 2.161 178.779 176.600 0.030 0.000 0.997 230 E CA 1.400 57.810 56.400 0.018 0.000 0.801 230 E CB -0.473 29.239 29.700 0.020 0.000 0.746 230 E HN 0.360 nan 8.360 nan 0.000 0.450 231 G N 0.414 109.245 108.800 0.051 0.000 2.469 231 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 231 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 231 G C 1.618 176.549 174.900 0.052 0.000 1.150 231 G CA 1.183 46.321 45.100 0.063 0.000 0.763 231 G HN 0.259 nan 8.290 nan 0.000 0.561 232 V N 0.153 120.084 119.914 0.028 0.000 2.346 232 V HA -0.008 4.112 4.120 0.000 0.000 0.244 232 V C 2.705 178.794 176.094 -0.008 0.000 1.037 232 V CA 1.830 64.133 62.300 0.005 0.000 1.029 232 V CB -0.398 31.381 31.823 -0.075 0.000 0.663 232 V HN 0.346 nan 8.190 nan 0.000 0.454 233 R N -0.105 120.379 120.500 -0.028 0.000 2.115 233 R HA -0.053 4.287 4.340 0.000 0.000 0.230 233 R C 1.996 178.283 176.300 -0.021 0.000 1.111 233 R CA 0.948 57.025 56.100 -0.039 0.000 0.976 233 R CB 0.093 30.365 30.300 -0.045 0.000 0.870 233 R HN 0.284 nan 8.270 nan 0.000 0.445 234 R N -0.552 119.952 120.500 0.007 0.000 2.393 234 R HA 0.211 4.551 4.340 0.000 0.000 0.244 234 R C 1.460 177.822 176.300 0.102 0.000 0.920 234 R CA 0.539 56.663 56.100 0.041 0.000 1.076 234 R CB 0.512 30.825 30.300 0.023 0.000 1.119 234 R HN 0.180 nan 8.270 nan 0.000 0.524 235 A N 1.552 124.414 122.820 0.070 0.000 1.892 235 A HA -0.169 4.151 4.320 0.000 0.000 0.218 235 A C 2.320 179.952 177.584 0.079 0.000 1.188 235 A CA 2.054 54.136 52.037 0.074 0.000 0.631 235 A CB -0.484 18.553 19.000 0.062 0.000 0.822 235 A HN 0.298 nan 8.150 nan 0.000 0.447 236 A N -1.693 121.171 122.820 0.073 0.000 1.933 236 A HA -0.133 4.187 4.320 0.000 0.000 0.218 236 A C 2.146 179.777 177.584 0.079 0.000 1.175 236 A CA 1.755 53.832 52.037 0.066 0.000 0.628 236 A CB -0.840 18.192 19.000 0.053 0.000 0.814 236 A HN 0.793 nan 8.150 nan 0.000 0.444 237 Y N 0.536 120.834 120.300 -0.004 0.000 2.128 237 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 237 Y C 2.526 178.429 175.900 0.006 0.000 1.154 237 Y CA 2.167 60.267 58.100 -0.000 0.000 1.149 237 Y CB -0.261 38.196 38.460 -0.005 0.000 0.976 237 Y HN 0.240 nan 8.280 nan 0.000 0.505 238 R N -0.070 120.488 120.500 0.097 0.000 2.096 238 R HA -0.155 4.186 4.340 0.000 0.000 0.235 238 R C 2.260 178.517 176.300 -0.071 0.000 1.127 238 R CA 1.975 58.077 56.100 0.003 0.000 0.968 238 R CB -0.473 29.879 30.300 0.087 0.000 0.861 238 R HN 0.430 nan 8.270 nan 0.000 0.440 239 I N 0.409 120.955 120.570 -0.039 0.000 2.233 239 I HA -0.242 3.929 4.170 0.000 0.000 0.243 239 I C 2.236 178.312 176.117 -0.069 0.000 1.093 239 I CA 1.185 62.459 61.300 -0.043 0.000 1.380 239 I CB -0.158 37.826 38.000 -0.027 0.000 1.067 239 I HN 0.084 nan 8.210 nan 0.000 0.413 240 I N 0.431 120.949 120.570 -0.085 0.000 2.226 240 I HA -0.266 3.904 4.170 0.000 0.000 0.245 240 I C 2.522 178.556 176.117 -0.138 0.000 1.100 240 I CA 1.238 62.485 61.300 -0.088 0.000 1.374 240 I CB -0.397 37.555 38.000 -0.079 0.000 1.057 240 I HN 0.227 nan 8.210 nan 0.000 0.413 241 E N 0.707 120.753 120.200 -0.256 0.000 2.110 241 E HA -0.173 4.178 4.350 0.000 0.000 0.193 241 E C 2.233 178.757 176.600 -0.126 0.000 0.988 241 E CA 1.527 57.776 56.400 -0.253 0.000 0.804 241 E CB -0.347 29.111 29.700 -0.404 0.000 0.745 241 E HN 0.598 nan 8.360 nan 0.000 0.458 242 G N 1.274 110.017 108.800 -0.095 0.000 2.453 242 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 242 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 242 G C 1.405 176.292 174.900 -0.022 0.000 1.147 242 G CA 0.801 45.874 45.100 -0.046 0.000 0.802 242 G HN 0.306 nan 8.290 nan 0.000 0.535 243 K N -1.820 118.568 120.400 -0.019 0.000 2.554 243 K HA 0.437 4.757 4.320 0.000 0.000 0.211 243 K C 1.272 177.892 176.600 0.033 0.000 1.226 243 K CA 0.659 56.956 56.287 0.015 0.000 1.025 243 K CB 0.643 33.160 32.500 0.029 0.000 1.021 243 K HN 0.421 nan 8.250 nan 0.000 0.600 244 G N 0.523 109.325 108.800 0.004 0.000 2.268 244 G HA2 -0.175 3.785 3.960 0.000 0.000 0.240 244 G HA3 -0.175 3.785 3.960 0.000 0.000 0.240 244 G C 0.186 175.108 174.900 0.037 0.000 1.010 244 G CA -0.049 45.059 45.100 0.013 0.000 0.618 244 G HN 0.942 nan 8.290 nan 0.000 0.516 245 A N -1.370 121.495 122.820 0.075 0.000 2.597 245 A HA 0.908 5.228 4.320 0.000 0.000 0.292 245 A C -0.229 177.409 177.584 0.090 0.000 1.057 245 A CA 0.816 52.920 52.037 0.113 0.000 0.674 245 A CB 0.655 19.756 19.000 0.169 0.000 1.278 245 A HN 1.937 nan 8.150 nan 0.000 0.416 246 T N -1.201 113.396 114.554 0.072 0.000 2.824 246 T HA 0.692 5.042 4.350 0.000 0.000 0.280 246 T C -0.024 174.701 174.700 0.042 0.000 0.995 246 T CA 0.358 62.421 62.100 -0.061 0.000 1.009 246 T CB 0.874 69.737 68.868 -0.008 0.000 0.955 246 T HN 1.641 nan 8.240 nan 0.000 0.452 247 Y N -0.258 119.970 120.300 -0.120 0.000 2.463 247 Y HA 0.308 4.859 4.550 0.000 0.000 0.288 247 Y C 1.368 177.222 175.900 -0.076 0.000 1.041 247 Y CA -0.765 57.248 58.100 -0.144 0.000 1.054 247 Y CB -0.352 37.959 38.460 -0.248 0.000 1.380 247 Y HN 0.502 nan 8.280 nan 0.000 0.581 248 Y N 2.253 122.468 120.300 -0.141 0.000 2.163 248 Y HA 0.097 4.647 4.550 0.001 0.000 0.288 248 Y C 2.665 178.567 175.900 0.003 0.000 1.136 248 Y CA 1.529 59.615 58.100 -0.023 0.000 1.147 248 Y CB -0.978 37.420 38.460 -0.103 0.000 0.987 248 Y HN 0.308 nan 8.280 nan 0.000 0.509 249 G N -0.110 108.771 108.800 0.135 0.000 2.459 249 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 249 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 249 G C 1.730 176.675 174.900 0.075 0.000 1.183 249 G CA 1.193 46.347 45.100 0.090 0.000 0.776 249 G HN 0.353 nan 8.290 nan 0.000 0.552 250 I N 1.899 122.509 120.570 0.066 0.000 2.315 250 I HA 0.053 4.223 4.170 0.000 0.000 0.248 250 I C 2.764 178.912 176.117 0.051 0.000 1.117 250 I CA 1.430 62.756 61.300 0.044 0.000 1.404 250 I CB -0.816 37.207 38.000 0.038 0.000 1.071 250 I HN 0.109 nan 8.210 nan 0.000 0.419 251 G N 0.106 108.962 108.800 0.094 0.000 2.476 251 G HA2 -0.313 3.648 3.960 0.000 0.000 0.218 251 G HA3 -0.313 3.648 3.960 0.000 0.000 0.218 251 G C 1.737 176.686 174.900 0.082 0.000 1.164 251 G CA 0.953 46.117 45.100 0.107 0.000 0.768 251 G HN 0.602 nan 8.290 nan 0.000 0.560 252 A N 0.664 123.538 122.820 0.089 0.000 1.898 252 A HA 0.228 4.548 4.320 0.000 0.000 0.216 252 A C 2.711 180.306 177.584 0.018 0.000 1.181 252 A CA 1.981 54.051 52.037 0.055 0.000 0.620 252 A CB -0.980 18.056 19.000 0.059 0.000 0.819 252 A HN 0.539 nan 8.150 nan 0.000 0.442 253 G N -0.076 108.732 108.800 0.013 0.000 2.418 253 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 253 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 253 G C 1.557 176.417 174.900 -0.068 0.000 1.158 253 G CA 1.023 46.109 45.100 -0.024 0.000 0.771 253 G HN 0.419 nan 8.290 nan 0.000 0.545 254 L N 0.688 121.884 121.223 -0.044 0.000 2.046 254 L HA -0.059 4.281 4.340 0.000 0.000 0.208 254 L C 3.425 180.257 176.870 -0.062 0.000 1.077 254 L CA 1.014 55.819 54.840 -0.058 0.000 0.747 254 L CB -0.433 41.610 42.059 -0.026 0.000 0.896 254 L HN 0.305 nan 8.230 nan 0.000 0.432 255 A N 0.148 122.947 122.820 -0.034 0.000 1.908 255 A HA -0.268 4.052 4.320 0.000 0.000 0.218 255 A C 2.349 179.898 177.584 -0.059 0.000 1.181 255 A CA 1.969 53.987 52.037 -0.033 0.000 0.627 255 A CB -0.496 18.499 19.000 -0.009 0.000 0.818 255 A HN 0.291 nan 8.150 nan 0.000 0.445 256 R N -0.102 120.353 120.500 -0.075 0.000 2.075 256 R HA 0.026 4.366 4.340 0.000 0.000 0.232 256 R C 1.897 178.068 176.300 -0.215 0.000 1.126 256 R CA 1.483 57.521 56.100 -0.104 0.000 0.963 256 R CB -0.695 29.556 30.300 -0.080 0.000 0.858 256 R HN 0.522 nan 8.270 nan 0.000 0.435 257 L N -0.580 120.475 121.223 -0.280 0.000 2.093 257 L HA -0.132 4.208 4.340 0.000 0.000 0.208 257 L C 2.220 178.984 176.870 -0.178 0.000 1.085 257 L CA 0.909 55.548 54.840 -0.335 0.000 0.755 257 L CB -0.395 41.493 42.059 -0.285 0.000 0.904 257 L HN 0.055 nan 8.230 nan 0.000 0.435 258 V N -0.116 119.728 119.914 -0.116 0.000 2.392 258 V HA -0.311 3.809 4.120 0.000 0.000 0.249 258 V C 2.671 178.730 176.094 -0.058 0.000 1.059 258 V CA 1.849 64.107 62.300 -0.070 0.000 1.051 258 V CB -0.638 31.156 31.823 -0.048 0.000 0.658 258 V HN 0.445 nan 8.190 nan 0.000 0.455 259 R N -0.005 120.458 120.500 -0.062 0.000 2.066 259 R HA -0.135 4.205 4.340 0.000 0.000 0.232 259 R C 2.373 178.660 176.300 -0.023 0.000 1.131 259 R CA 1.545 57.621 56.100 -0.040 0.000 0.955 259 R CB -0.471 29.810 30.300 -0.032 0.000 0.851 259 R HN 0.479 nan 8.270 nan 0.000 0.432 260 A N 1.465 124.267 122.820 -0.030 0.000 1.917 260 A HA -0.184 4.136 4.320 0.000 0.000 0.219 260 A C 2.073 179.661 177.584 0.007 0.000 1.182 260 A CA 1.440 53.489 52.037 0.020 0.000 0.633 260 A CB -0.500 18.521 19.000 0.035 0.000 0.819 260 A HN 0.287 nan 8.150 nan 0.000 0.448 261 I N -0.175 120.382 120.570 -0.023 0.000 2.163 261 I HA -0.196 3.975 4.170 0.000 0.000 0.240 261 I C 2.466 178.578 176.117 -0.008 0.000 1.081 261 I CA 1.267 62.559 61.300 -0.015 0.000 1.353 261 I CB -1.349 36.635 38.000 -0.026 0.000 1.054 261 I HN 0.299 nan 8.210 nan 0.000 0.407 262 L N 0.377 121.592 121.223 -0.013 0.000 2.217 262 L HA -0.138 4.202 4.340 0.000 0.000 0.211 262 L C 2.219 179.085 176.870 -0.007 0.000 1.107 262 L CA 1.653 56.487 54.840 -0.010 0.000 0.783 262 L CB -0.787 41.263 42.059 -0.015 0.000 0.919 262 L HN 0.389 nan 8.230 nan 0.000 0.442 263 T N -5.384 109.167 114.554 -0.004 0.000 3.086 263 T HA 0.017 4.367 4.350 0.000 0.000 0.250 263 T C 0.623 175.326 174.700 0.006 0.000 1.074 263 T CA -0.056 62.044 62.100 -0.001 0.000 0.988 263 T CB -0.089 68.778 68.868 -0.001 0.000 0.988 263 T HN 0.194 nan 8.240 nan 0.000 0.530 264 D N 1.847 122.253 120.400 0.009 0.000 2.735 264 D HA -0.195 4.445 4.640 0.000 0.000 0.235 264 D C 0.731 177.043 176.300 0.019 0.000 1.175 264 D CA 0.916 54.924 54.000 0.013 0.000 0.683 264 D CB -1.279 39.526 40.800 0.009 0.000 1.008 264 D HN 0.787 nan 8.370 nan 0.000 0.416 265 E N 1.322 121.542 120.200 0.032 0.000 2.150 265 E HA -0.178 4.172 4.350 0.000 0.000 0.193 265 E C 0.426 177.047 176.600 0.034 0.000 0.985 265 E CA 1.076 57.500 56.400 0.041 0.000 0.814 265 E CB 0.032 29.778 29.700 0.076 0.000 0.752 265 E HN 0.458 nan 8.360 nan 0.000 0.466 266 K N 0.134 120.558 120.400 0.040 0.000 3.148 266 K HA -0.163 4.157 4.320 0.000 0.000 0.267 266 K C -0.030 176.574 176.600 0.007 0.000 0.996 266 K CA 0.288 56.589 56.287 0.024 0.000 0.737 266 K CB -2.099 30.404 32.500 0.006 0.000 1.308 266 K HN 0.325 nan 8.250 nan 0.000 0.470 267 G N -0.041 108.784 108.800 0.042 0.000 2.462 267 G HA2 0.542 4.502 3.960 0.000 0.000 0.319 267 G HA3 0.542 4.502 3.960 0.000 0.000 0.319 267 G C -0.263 174.524 174.900 -0.189 0.000 1.171 267 G CA -0.671 44.379 45.100 -0.083 0.000 0.920 267 G HN 0.063 nan 8.290 nan 0.000 0.499 268 V N 0.967 120.624 119.914 -0.430 0.000 2.394 268 V HA 0.494 4.614 4.120 0.000 0.000 0.282 268 V C -1.011 174.716 176.094 -0.611 0.000 1.031 268 V CA -0.344 61.745 62.300 -0.351 0.000 0.881 268 V CB 0.342 32.021 31.823 -0.240 0.000 0.982 268 V HN 0.609 nan 8.190 nan 0.000 0.451 269 Y N 1.046 121.296 120.300 -0.082 0.000 2.524 269 Y HA 0.464 5.014 4.550 0.001 0.000 0.347 269 Y C 0.577 176.401 175.900 -0.127 0.000 1.005 269 Y CA -1.138 56.913 58.100 -0.081 0.000 1.025 269 Y CB 2.070 40.496 38.460 -0.056 0.000 1.275 269 Y HN 0.614 nan 8.280 nan 0.000 0.460 270 T N 0.675 115.243 114.554 0.023 0.000 2.855 270 T HA 0.548 4.898 4.350 0.000 0.000 0.290 270 T C -0.275 174.415 174.700 -0.016 0.000 0.941 270 T CA -0.468 61.588 62.100 -0.074 0.000 1.030 270 T CB -1.069 67.736 68.868 -0.105 0.000 0.935 270 T HN 0.594 nan 8.240 nan 0.000 0.564 271 V N 0.191 120.087 119.914 -0.031 0.000 3.113 271 V HA 0.856 4.977 4.120 0.000 0.000 0.316 271 V C 0.074 176.140 176.094 -0.046 0.000 1.125 271 V CA -1.216 61.064 62.300 -0.034 0.000 1.026 271 V CB 1.676 33.481 31.823 -0.031 0.000 1.080 271 V HN 0.709 nan 8.190 nan 0.000 0.444 272 S N 0.691 116.370 115.700 -0.036 0.000 2.508 272 S HA 0.879 5.349 4.470 0.000 0.000 0.284 272 S C -0.227 174.361 174.600 -0.020 0.000 1.192 272 S CA 0.373 58.557 58.200 -0.026 0.000 1.070 272 S CB 0.604 63.800 63.200 -0.008 0.000 1.004 272 S HN 2.045 nan 8.310 nan 0.000 0.493 273 A N 3.345 126.149 122.820 -0.027 0.000 2.601 273 A HA 0.600 4.920 4.320 0.000 0.000 0.291 273 A C -1.167 176.399 177.584 -0.030 0.000 1.075 273 A CA -0.825 51.199 52.037 -0.022 0.000 0.671 273 A CB 0.419 19.397 19.000 -0.038 0.000 1.277 273 A HN 0.889 nan 8.150 nan 0.000 0.417 274 F N 2.075 121.884 119.950 -0.235 0.000 2.571 274 F HA 0.430 4.957 4.527 0.000 0.000 0.384 274 F C 0.294 175.990 175.800 -0.173 0.000 1.058 274 F CA 1.157 58.988 58.000 -0.282 0.000 1.200 274 F CB 0.469 39.012 39.000 -0.762 0.000 1.077 274 F HN 0.421 nan 8.300 nan 0.000 0.558 275 T N 8.643 122.809 114.554 -0.647 0.000 2.812 275 T HA 0.255 4.605 4.350 0.000 0.000 0.282 275 T C -1.907 172.490 174.700 -0.505 0.000 0.990 275 T CA -1.156 60.717 62.100 -0.379 0.000 0.960 275 T CB 1.778 70.548 68.868 -0.163 0.000 0.948 275 T HN 0.302 nan 8.240 nan 0.000 0.438 276 P HA -0.049 nan 4.420 nan 0.000 0.215 276 P C 0.308 177.519 177.300 -0.149 0.000 1.153 276 P CA 1.133 64.120 63.100 -0.189 0.000 0.853 276 P CB 0.405 32.082 31.700 -0.038 0.000 0.788 277 E N -0.801 119.337 120.200 -0.103 0.000 2.347 277 E HA 0.329 4.679 4.350 0.000 0.000 0.285 277 E C -2.039 174.535 176.600 -0.044 0.000 0.925 277 E CA -0.528 55.821 56.400 -0.086 0.000 0.779 277 E CB 2.025 31.666 29.700 -0.098 0.000 1.233 277 E HN -0.313 nan 8.360 nan 0.000 0.414 278 V N 4.305 124.203 119.914 -0.025 0.000 2.612 278 V HA 0.218 4.338 4.120 0.000 0.000 0.301 278 V C -0.090 176.006 176.094 0.003 0.000 1.059 278 V CA -0.713 61.602 62.300 0.026 0.000 0.886 278 V CB 1.719 33.571 31.823 0.048 0.000 1.007 278 V HN 0.756 nan 8.190 nan 0.000 0.426 279 E N 3.598 123.802 120.200 0.006 0.000 2.365 279 E HA -0.307 4.043 4.350 0.000 0.000 0.237 279 E C 1.348 177.938 176.600 -0.017 0.000 1.238 279 E CA 1.366 57.765 56.400 -0.001 0.000 0.718 279 E CB -1.289 28.419 29.700 0.012 0.000 1.218 279 E HN 1.635 nan 8.360 nan 0.000 0.387 280 G N -2.176 106.605 108.800 -0.031 0.000 2.299 280 G HA2 -0.370 3.590 3.960 0.000 0.000 0.237 280 G HA3 -0.370 3.590 3.960 0.000 0.000 0.237 280 G C 0.460 175.336 174.900 -0.039 0.000 1.027 280 G CA 0.049 45.128 45.100 -0.036 0.000 0.619 280 G HN 0.373 nan 8.290 nan 0.000 0.513 281 V N 2.261 122.154 119.914 -0.036 0.000 2.637 281 V HA 0.553 4.673 4.120 0.000 0.000 0.296 281 V C 0.847 176.906 176.094 -0.058 0.000 1.046 281 V CA 0.138 62.412 62.300 -0.044 0.000 1.066 281 V CB 1.387 33.189 31.823 -0.034 0.000 0.968 281 V HN 0.393 nan 8.190 nan 0.000 0.483 282 L N 3.867 125.052 121.223 -0.062 0.000 2.334 282 L HA 0.591 4.931 4.340 0.000 0.000 0.273 282 L C 0.333 177.152 176.870 -0.084 0.000 1.013 282 L CA -0.511 54.286 54.840 -0.071 0.000 0.816 282 L CB 1.275 43.309 42.059 -0.042 0.000 1.278 282 L HN 0.726 nan 8.230 nan 0.000 0.431 286 S N 5.929 121.618 115.700 -0.018 0.000 2.422 286 S HA 0.897 5.367 4.470 0.000 0.000 0.308 286 S C -0.613 173.985 174.600 -0.003 0.000 1.097 286 S CA -0.442 57.755 58.200 -0.005 0.000 1.099 286 S CB 0.941 64.193 63.200 0.086 0.000 0.976 286 S HN 1.182 nan 8.310 nan 0.000 0.471 287 L N 0.094 121.301 121.223 -0.026 0.000 2.801 287 L HA 0.769 5.109 4.340 0.000 0.000 0.264 287 L C -0.463 176.388 176.870 -0.032 0.000 1.086 287 L CA -0.848 53.985 54.840 -0.012 0.000 0.920 287 L CB 0.839 42.894 42.059 -0.006 0.000 1.529 287 L HN 0.288 nan 8.230 nan 0.000 0.399 288 S N 0.588 116.274 115.700 -0.023 0.000 2.525 288 S HA 0.904 5.374 4.470 0.000 0.000 0.278 288 S C -0.486 174.061 174.600 -0.088 0.000 1.234 288 S CA -0.397 57.774 58.200 -0.049 0.000 1.058 288 S CB 0.319 63.505 63.200 -0.023 0.000 0.983 288 S HN 0.505 nan 8.310 nan 0.000 0.495 289 L N 2.858 123.993 121.223 -0.147 0.000 2.403 289 L HA 0.507 4.847 4.340 0.000 0.000 0.253 289 L C -2.726 173.979 176.870 -0.274 0.000 1.045 289 L CA -2.826 51.877 54.840 -0.227 0.000 0.845 289 L CB 2.241 44.121 42.059 -0.299 0.000 1.447 289 L HN 0.334 nan 8.230 nan 0.000 0.411 290 P HA 0.238 nan 4.420 nan 0.000 0.271 290 P C -1.337 175.824 177.300 -0.231 0.000 1.226 290 P CA 0.046 62.943 63.100 -0.339 0.000 0.765 290 P CB 0.437 31.898 31.700 -0.399 0.000 0.835 291 R N 2.745 123.154 120.500 -0.152 0.000 2.771 291 R HA 0.546 4.887 4.340 0.000 0.000 0.274 291 R C -0.734 175.541 176.300 -0.042 0.000 0.987 291 R CA -1.133 54.906 56.100 -0.101 0.000 0.908 291 R CB 1.540 31.791 30.300 -0.081 0.000 1.213 291 R HN 0.292 nan 8.270 nan 0.000 0.468 292 I N 2.671 123.221 120.570 -0.032 0.000 2.371 292 I HA 0.181 4.351 4.170 0.000 0.000 0.290 292 I C -0.349 175.791 176.117 0.038 0.000 1.028 292 I CA -0.052 61.245 61.300 -0.004 0.000 1.345 292 I CB 0.731 38.721 38.000 -0.016 0.000 1.407 292 I HN 0.198 nan 8.210 nan 0.000 0.501 293 L N 6.082 127.361 121.223 0.094 0.000 2.313 293 L HA 0.776 5.116 4.340 0.000 0.000 0.283 293 L C 0.442 177.356 176.870 0.073 0.000 1.013 293 L CA 0.014 54.913 54.840 0.100 0.000 0.816 293 L CB 0.845 43.007 42.059 0.171 0.000 1.236 293 L HN 0.797 nan 8.230 nan 0.000 0.419 294 G N 1.269 110.092 108.800 0.038 0.000 2.846 294 G HA2 0.487 4.447 3.960 0.000 0.000 0.299 294 G HA3 0.487 4.447 3.960 0.000 0.000 0.299 294 G C 0.467 175.376 174.900 0.015 0.000 1.242 294 G CA 0.264 45.380 45.100 0.027 0.000 0.800 294 G HN 0.509 nan 8.290 nan 0.000 0.538 295 A N -0.865 121.962 122.820 0.012 0.000 2.076 295 A HA 0.210 4.530 4.320 0.000 0.000 0.220 295 A C 2.191 179.780 177.584 0.008 0.000 1.160 295 A CA 2.387 54.429 52.037 0.007 0.000 0.653 295 A CB -0.654 18.350 19.000 0.007 0.000 0.801 295 A HN 1.468 nan 8.150 nan 0.000 0.455 296 G N -1.981 106.826 108.800 0.011 0.000 3.141 296 G HA2 0.442 4.402 3.960 0.000 0.000 0.218 296 G HA3 0.442 4.402 3.960 0.000 0.000 0.218 296 G C 1.019 175.927 174.900 0.013 0.000 1.170 296 G CA 0.613 45.721 45.100 0.013 0.000 0.769 296 G HN 1.500 nan 8.290 nan 0.000 0.546 297 G N -0.492 108.313 108.800 0.009 0.000 2.498 297 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 297 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 297 G C 0.024 174.929 174.900 0.009 0.000 1.170 297 G CA -0.164 44.939 45.100 0.006 0.000 0.944 297 G HN 0.741 nan 8.290 nan 0.000 0.567 298 V N 2.616 122.533 119.914 0.005 0.000 2.421 298 V HA 0.356 4.476 4.120 0.000 0.000 0.271 298 V C 0.857 176.954 176.094 0.005 0.000 1.031 298 V CA 0.935 63.236 62.300 0.001 0.000 1.032 298 V CB 0.510 32.326 31.823 -0.012 0.000 1.009 298 V HN 0.608 nan 8.190 nan 0.000 0.477 302 T N 0.384 114.893 114.554 -0.074 0.000 2.881 302 T HA 0.591 4.941 4.350 0.000 0.000 0.290 302 T C -0.338 174.202 174.700 -0.267 0.000 1.000 302 T CA -0.435 61.537 62.100 -0.213 0.000 0.978 302 T CB 1.834 70.527 68.868 -0.291 0.000 0.997 302 T HN 0.579 nan 8.240 nan 0.000 0.443 303 V N 3.709 123.429 119.914 -0.323 0.000 2.427 303 V HA 0.400 4.520 4.120 0.000 0.000 0.286 303 V C -1.084 174.785 176.094 -0.375 0.000 1.034 303 V CA -0.797 61.374 62.300 -0.215 0.000 0.893 303 V CB 0.784 32.531 31.823 -0.128 0.000 0.982 303 V HN 0.861 nan 8.190 nan 0.000 0.452 304 Y N 5.560 125.849 120.300 -0.019 0.000 2.721 304 Y HA 0.424 4.975 4.550 0.000 0.000 0.328 304 Y C -1.532 174.375 175.900 0.013 0.000 1.003 304 Y CA -2.215 55.880 58.100 -0.009 0.000 1.275 304 Y CB 0.461 38.913 38.460 -0.012 0.000 1.097 304 Y HN 0.533 nan 8.280 nan 0.000 0.514 305 P HA 0.073 nan 4.420 nan 0.000 0.272 305 P C -0.021 177.351 177.300 0.119 0.000 1.230 305 P CA -0.279 62.893 63.100 0.120 0.000 0.788 305 P CB 1.622 33.421 31.700 0.165 0.000 0.949 306 S N 0.521 116.279 115.700 0.096 0.000 2.580 306 S HA 0.506 4.976 4.470 0.000 0.000 0.274 306 S C -0.150 174.498 174.600 0.079 0.000 1.329 306 S CA -0.529 57.717 58.200 0.077 0.000 1.036 306 S CB -0.349 62.886 63.200 0.057 0.000 0.919 306 S HN 0.327 nan 8.310 nan 0.000 0.515 307 L N 2.250 123.515 121.223 0.070 0.000 2.359 307 L HA 0.524 4.864 4.340 0.000 0.000 0.256 307 L C 0.241 177.145 176.870 0.056 0.000 1.026 307 L CA -1.124 53.758 54.840 0.070 0.000 0.828 307 L CB 2.040 44.147 42.059 0.080 0.000 1.406 307 L HN 0.737 nan 8.230 nan 0.000 0.413 308 S N -0.319 115.416 115.700 0.058 0.000 2.580 308 S HA 0.197 4.668 4.470 0.000 0.000 0.266 308 S C -2.007 172.617 174.600 0.041 0.000 1.354 308 S CA -0.698 57.530 58.200 0.048 0.000 1.008 308 S CB 0.725 63.957 63.200 0.053 0.000 0.898 308 S HN 0.450 nan 8.310 nan 0.000 0.555 309 P HA -0.117 nan 4.420 nan 0.000 0.215 309 P C 1.401 178.716 177.300 0.025 0.000 1.157 309 P CA 1.435 64.549 63.100 0.023 0.000 0.874 309 P CB -0.023 31.686 31.700 0.015 0.000 0.790 310 E N -0.190 120.025 120.200 0.025 0.000 2.048 310 E HA -0.264 4.087 4.350 0.000 0.000 0.202 310 E C 2.014 178.637 176.600 0.038 0.000 1.021 310 E CA 1.616 58.032 56.400 0.026 0.000 0.825 310 E CB -0.405 29.311 29.700 0.026 0.000 0.756 310 E HN 0.398 nan 8.360 nan 0.000 0.454 311 E N -0.078 120.155 120.200 0.054 0.000 2.106 311 E HA -0.181 4.169 4.350 0.000 0.000 0.192 311 E C 2.155 178.788 176.600 0.054 0.000 0.984 311 E CA 0.644 57.083 56.400 0.065 0.000 0.806 311 E CB -0.036 29.713 29.700 0.083 0.000 0.750 311 E HN 0.075 nan 8.360 nan 0.000 0.458 312 R N 0.958 121.486 120.500 0.048 0.000 2.081 312 R HA -0.197 4.143 4.340 0.000 0.000 0.235 312 R C 2.243 178.562 176.300 0.032 0.000 1.131 312 R CA 1.672 57.797 56.100 0.043 0.000 0.960 312 R CB 0.023 30.345 30.300 0.037 0.000 0.856 312 R HN -0.011 nan 8.270 nan 0.000 0.436 313 E N 0.394 120.610 120.200 0.025 0.000 2.072 313 E HA -0.113 4.237 4.350 0.000 0.000 0.191 313 E C 1.632 178.243 176.600 0.018 0.000 0.985 313 E CA 1.709 58.120 56.400 0.017 0.000 0.801 313 E CB -0.247 29.460 29.700 0.013 0.000 0.750 313 E HN 0.406 nan 8.360 nan 0.000 0.452 314 A N 0.621 123.455 122.820 0.023 0.000 1.902 314 A HA -0.110 4.210 4.320 0.000 0.000 0.217 314 A C 2.193 179.791 177.584 0.023 0.000 1.181 314 A CA 1.531 53.581 52.037 0.022 0.000 0.623 314 A CB -0.843 18.174 19.000 0.028 0.000 0.818 314 A HN 0.399 nan 8.150 nan 0.000 0.443 315 L N 0.020 121.262 121.223 0.032 0.000 2.083 315 L HA -0.112 4.228 4.340 0.000 0.000 0.209 315 L C 2.399 179.283 176.870 0.023 0.000 1.083 315 L CA 2.321 57.181 54.840 0.033 0.000 0.752 315 L CB -0.727 41.360 42.059 0.047 0.000 0.899 315 L HN 0.486 nan 8.230 nan 0.000 0.433 316 R N -0.617 119.895 120.500 0.020 0.000 2.073 316 R HA -0.229 4.111 4.340 0.000 0.000 0.234 316 R C 2.460 178.764 176.300 0.007 0.000 1.134 316 R CA 1.583 57.690 56.100 0.011 0.000 0.952 316 R CB -0.257 30.048 30.300 0.008 0.000 0.850 316 R HN 0.278 nan 8.270 nan 0.000 0.433 317 R N 0.522 121.027 120.500 0.008 0.000 2.091 317 R HA -0.077 4.263 4.340 0.000 0.000 0.238 317 R C 2.304 178.608 176.300 0.007 0.000 1.136 317 R CA 2.249 58.352 56.100 0.005 0.000 0.959 317 R CB -0.931 29.372 30.300 0.005 0.000 0.856 317 R HN 0.190 nan 8.270 nan 0.000 0.437 318 S N -0.578 115.128 115.700 0.010 0.000 2.359 318 S HA -0.117 4.353 4.470 0.000 0.000 0.224 318 S C 1.954 176.561 174.600 0.012 0.000 1.035 318 S CA 1.371 59.578 58.200 0.011 0.000 1.018 318 S CB -0.563 62.646 63.200 0.014 0.000 0.876 318 S HN 0.547 nan 8.310 nan 0.000 0.448 319 A N 0.938 123.764 122.820 0.010 0.000 1.933 319 A HA -0.136 4.184 4.320 0.000 0.000 0.218 319 A C 2.054 179.640 177.584 0.004 0.000 1.175 319 A CA 1.891 53.930 52.037 0.004 0.000 0.628 319 A CB -0.858 18.141 19.000 -0.001 0.000 0.814 319 A HN 0.784 nan 8.150 nan 0.000 0.444 320 E N -0.068 120.133 120.200 0.002 0.000 2.051 320 E HA -0.182 4.168 4.350 0.000 0.000 0.192 320 E C 1.874 178.482 176.600 0.012 0.000 0.991 320 E CA 1.388 57.788 56.400 0.000 0.000 0.799 320 E CB -0.251 29.448 29.700 -0.002 0.000 0.748 320 E HN 0.664 nan 8.360 nan 0.000 0.449 321 I N 0.846 121.425 120.570 0.016 0.000 2.208 321 I HA -0.299 3.871 4.170 0.000 0.000 0.245 321 I C 2.435 178.574 176.117 0.037 0.000 1.097 321 I CA 0.956 62.271 61.300 0.024 0.000 1.363 321 I CB -0.194 37.817 38.000 0.017 0.000 1.051 321 I HN 0.219 nan 8.210 nan 0.000 0.413 322 L N 0.270 121.514 121.223 0.036 0.000 2.109 322 L HA -0.175 4.165 4.340 0.000 0.000 0.207 322 L C 2.572 179.485 176.870 0.072 0.000 1.086 322 L CA 0.915 55.784 54.840 0.050 0.000 0.760 322 L CB -0.446 41.637 42.059 0.040 0.000 0.910 322 L HN 0.138 nan 8.230 nan 0.000 0.437 323 K N 0.888 121.322 120.400 0.056 0.000 2.057 323 K HA -0.244 4.077 4.320 0.000 0.000 0.207 323 K C 1.949 178.618 176.600 0.114 0.000 1.049 323 K CA 1.826 58.154 56.287 0.069 0.000 0.931 323 K CB -0.112 32.395 32.500 0.011 0.000 0.714 323 K HN 0.224 nan 8.250 nan 0.000 0.440 324 E N -0.082 120.172 120.200 0.090 0.000 2.047 324 E HA -0.083 4.267 4.350 0.000 0.000 0.191 324 E C 1.737 178.435 176.600 0.163 0.000 0.987 324 E CA 1.625 58.103 56.400 0.129 0.000 0.799 324 E CB -0.530 29.218 29.700 0.080 0.000 0.752 324 E HN 0.282 nan 8.360 nan 0.000 0.449 325 A N 0.959 123.849 122.820 0.117 0.000 1.908 325 A HA -0.090 4.230 4.320 0.000 0.000 0.218 325 A C 2.467 180.137 177.584 0.143 0.000 1.181 325 A CA 2.227 54.328 52.037 0.107 0.000 0.627 325 A CB -1.111 17.933 19.000 0.074 0.000 0.818 325 A HN 0.447 nan 8.150 nan 0.000 0.445 326 A N -1.338 121.588 122.820 0.178 0.000 1.873 326 A HA 0.012 4.332 4.320 0.000 0.000 0.215 326 A C 2.027 179.782 177.584 0.284 0.000 1.186 326 A CA 1.546 53.727 52.037 0.240 0.000 0.616 326 A CB -0.742 18.411 19.000 0.254 0.000 0.823 326 A HN 0.559 nan 8.150 nan 0.000 0.442 327 F N 1.068 121.080 119.950 0.103 0.000 2.095 327 F HA -0.152 4.375 4.527 0.000 0.000 0.298 327 F C 2.618 178.446 175.800 0.046 0.000 1.104 327 F CA 0.984 59.026 58.000 0.069 0.000 1.232 327 F CB -0.648 38.382 39.000 0.051 0.000 0.987 327 F HN 0.257 nan 8.300 nan 0.000 0.475 328 A N -0.115 122.766 122.820 0.102 0.000 1.917 328 A HA -0.223 4.097 4.320 0.000 0.000 0.219 328 A C 2.073 179.620 177.584 -0.061 0.000 1.182 328 A CA 1.866 53.896 52.037 -0.013 0.000 0.633 328 A CB -1.277 17.753 19.000 0.050 0.000 0.819 328 A HN 0.447 nan 8.150 nan 0.000 0.448 329 L N -0.707 120.530 121.223 0.024 0.000 2.610 329 L HA 0.289 4.629 4.340 0.000 0.000 0.232 329 L C 1.278 178.101 176.870 -0.078 0.000 1.149 329 L CA 1.269 56.141 54.840 0.054 0.000 0.872 329 L CB -0.386 41.789 42.059 0.193 0.000 0.992 329 L HN 0.719 nan 8.230 nan 0.000 0.447 330 G N -1.177 107.498 108.800 -0.208 0.000 2.225 330 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 330 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 330 G C -0.017 174.467 174.900 -0.693 0.000 1.060 330 G CA 0.457 45.300 45.100 -0.428 0.000 0.833 330 G HN 0.288 nan 8.290 nan 0.000 0.498 331 F N 0.000 119.970 119.950 0.034 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 58.058 58.000 0.097 0.000 1.383 331 F CB 0.000 39.055 39.000 0.091 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574