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 2rj0_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVRXXXRW QDVSMRRMEM ISDFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.799 175.800 -0.002 0.000 0.967 62 F CA 0.000 58.001 58.000 0.001 0.000 1.383 62 F CB 0.000 39.002 39.000 0.004 0.000 1.145 63 M N 6.929 126.003 119.600 -0.877 0.000 2.125 63 M HA 0.458 4.912 4.480 -0.042 0.000 0.321 63 M C -0.852 174.937 176.300 -0.852 0.000 0.983 63 M CA -0.918 54.013 55.300 -0.615 0.000 0.934 63 M CB 1.211 33.585 32.600 -0.376 0.000 1.542 63 M HN 0.559 nan 8.290 nan 0.000 0.424 64 V N 2.500 122.142 119.914 -0.453 0.000 3.319 64 V HA 0.457 4.551 4.120 -0.042 0.000 0.303 64 V C 0.612 176.610 176.094 -0.160 0.000 1.094 64 V CA -0.571 61.591 62.300 -0.231 0.000 1.106 64 V CB 0.321 32.140 31.823 -0.006 0.000 1.099 64 V HN 0.844 nan 8.190 nan 0.000 0.476 65 S N 2.162 117.822 115.700 -0.067 0.000 2.562 65 S HA 0.385 4.830 4.470 -0.042 0.000 0.281 65 S C 0.042 174.627 174.600 -0.025 0.000 1.333 65 S CA -0.416 57.761 58.200 -0.039 0.000 1.052 65 S CB 0.097 63.298 63.200 0.001 0.000 0.884 65 S HN 0.602 nan 8.310 nan 0.000 0.506 66 L N 4.404 125.616 121.223 -0.018 0.000 2.483 66 L HA 0.219 4.534 4.340 -0.042 0.000 0.275 66 L C -1.360 175.523 176.870 0.021 0.000 1.220 66 L CA -1.355 53.488 54.840 0.005 0.000 0.833 66 L CB -0.249 41.822 42.059 0.021 0.000 1.102 66 L HN 0.469 nan 8.230 nan 0.000 0.490 67 P HA 0.106 nan 4.420 nan 0.000 0.276 67 P C -0.868 176.457 177.300 0.041 0.000 1.261 67 P CA -0.835 62.283 63.100 0.031 0.000 0.800 67 P CB 0.522 32.240 31.700 0.031 0.000 1.066 68 R N 1.191 121.709 120.500 0.030 0.000 2.537 68 R HA 0.159 4.473 4.340 -0.042 0.000 0.281 68 R C -0.501 175.824 176.300 0.041 0.000 0.988 68 R CA 0.649 56.763 56.100 0.024 0.000 1.077 68 R CB -0.233 30.070 30.300 0.006 0.000 0.932 68 R HN 0.443 nan 8.270 nan 0.000 0.409 69 M N 4.238 123.867 119.600 0.049 0.000 2.446 69 M HA 0.302 4.756 4.480 -0.042 0.000 0.294 69 M C -1.314 174.953 176.300 -0.054 0.000 1.158 69 M CA -1.097 54.261 55.300 0.096 0.000 0.899 69 M CB 2.663 35.441 32.600 0.297 0.000 1.687 69 M HN 0.274 nan 8.290 nan 0.000 0.455 70 V N 3.813 123.708 119.914 -0.031 0.000 2.357 70 V HA 0.614 4.709 4.120 -0.042 0.000 0.284 70 V C -1.263 174.802 176.094 -0.047 0.000 1.018 70 V CA -0.394 61.817 62.300 -0.149 0.000 0.841 70 V CB 0.772 32.550 31.823 -0.074 0.000 0.991 70 V HN 0.809 nan 8.190 nan 0.000 0.437 71 Y N 3.607 123.908 120.300 0.001 0.000 2.638 71 Y HA 0.823 5.348 4.550 -0.042 0.000 0.335 71 Y C -2.925 172.972 175.900 -0.004 0.000 1.155 71 Y CA -3.357 54.742 58.100 -0.002 0.000 1.046 71 Y CB 0.080 38.541 38.460 0.002 0.000 1.303 71 Y HN 0.420 nan 8.280 nan 0.000 0.460 72 P HA 0.084 nan 4.420 nan 0.000 0.265 72 P C -0.875 176.532 177.300 0.177 0.000 1.193 72 P CA -0.269 62.905 63.100 0.124 0.000 0.765 72 P CB 0.653 32.409 31.700 0.092 0.000 0.823 73 Q N 4.356 124.201 119.800 0.076 0.000 2.300 73 Q HA 0.097 4.411 4.340 -0.042 0.000 0.280 73 Q C -1.907 174.148 176.000 0.090 0.000 1.033 73 Q CA -1.503 54.348 55.803 0.080 0.000 0.903 73 Q CB 0.197 28.950 28.738 0.024 0.000 1.195 73 Q HN 0.311 nan 8.270 nan 0.000 0.386 74 P HA 0.123 nan 4.420 nan 0.000 0.271 74 P C -1.281 176.046 177.300 0.044 0.000 1.220 74 P CA -0.010 63.131 63.100 0.068 0.000 0.768 74 P CB 0.634 32.376 31.700 0.071 0.000 0.848 75 K N 2.737 123.154 120.400 0.029 0.000 2.293 75 K HA 0.186 4.481 4.320 -0.042 0.000 0.267 75 K C 1.218 177.827 176.600 0.015 0.000 1.010 75 K CA -0.848 55.450 56.287 0.019 0.000 0.875 75 K CB 1.548 34.055 32.500 0.012 0.000 1.106 75 K HN 0.070 nan 8.250 nan 0.000 0.450 76 V N 2.735 122.658 119.914 0.016 0.000 2.392 76 V HA -0.207 3.888 4.120 -0.042 0.000 0.249 76 V C 1.647 177.747 176.094 0.009 0.000 1.059 76 V CA 1.642 63.951 62.300 0.014 0.000 1.051 76 V CB -0.340 31.492 31.823 0.015 0.000 0.658 76 V HN 0.573 nan 8.190 nan 0.000 0.455 77 L N 0.076 121.303 121.223 0.007 0.000 2.653 77 L HA 0.195 4.509 4.340 -0.042 0.000 0.232 77 L C 0.724 177.594 176.870 -0.001 0.000 1.169 77 L CA 0.304 55.146 54.840 0.003 0.000 0.951 77 L CB -0.012 42.049 42.059 0.002 0.000 1.181 77 L HN 0.387 nan 8.230 nan 0.000 0.460 78 T N -1.321 113.232 114.554 -0.001 0.000 2.949 78 T HA 0.474 4.799 4.350 -0.042 0.000 0.300 78 T C -2.675 172.021 174.700 -0.007 0.000 0.988 78 T CA -1.710 60.387 62.100 -0.006 0.000 0.993 78 T CB 1.726 70.589 68.868 -0.008 0.000 0.984 78 T HN -0.220 nan 8.240 nan 0.000 0.442 79 P HA 0.241 nan 4.420 nan 0.000 0.267 79 P C 0.744 178.030 177.300 -0.024 0.000 1.200 79 P CA -0.568 62.522 63.100 -0.017 0.000 0.772 79 P CB 0.400 32.085 31.700 -0.025 0.000 0.855 80 C N 1.607 120.894 119.300 -0.023 0.000 2.457 80 C HA 0.024 4.458 4.460 -0.042 0.000 0.278 80 C C 0.968 175.924 174.990 -0.057 0.000 1.309 80 C CA 0.637 59.635 59.018 -0.034 0.000 1.735 80 C CB -0.868 26.859 27.740 -0.022 0.000 1.992 80 C HN 0.463 nan 8.230 nan 0.000 0.493 81 R N 0.295 120.753 120.500 -0.071 0.000 2.515 81 R HA 0.233 4.548 4.340 -0.042 0.000 0.291 81 R C -0.227 176.002 176.300 -0.119 0.000 1.046 81 R CA -0.160 55.865 56.100 -0.124 0.000 0.914 81 R CB 1.021 31.201 30.300 -0.201 0.000 1.191 81 R HN 0.392 nan 8.270 nan 0.000 0.435 82 K N 0.480 120.813 120.400 -0.112 0.000 2.354 82 K HA 0.007 4.301 4.320 -0.042 0.000 0.194 82 K C 0.459 176.995 176.600 -0.106 0.000 1.038 82 K CA 0.413 56.647 56.287 -0.089 0.000 1.052 82 K CB 0.625 33.088 32.500 -0.062 0.000 0.861 82 K HN 0.470 nan 8.250 nan 0.000 0.535 83 D N 0.732 121.036 120.400 -0.159 0.000 2.354 83 D HA -0.037 4.578 4.640 -0.042 0.000 0.209 83 D C 0.698 176.865 176.300 -0.222 0.000 1.015 83 D CA 0.135 54.037 54.000 -0.163 0.000 0.867 83 D CB 0.110 40.809 40.800 -0.168 0.000 0.933 83 D HN 0.017 nan 8.370 nan 0.000 0.520 84 V N -2.464 117.259 119.914 -0.318 0.000 3.049 84 V HA 0.494 4.589 4.120 -0.042 0.000 0.309 84 V C -0.686 175.293 176.094 -0.192 0.000 1.148 84 V CA -1.555 60.512 62.300 -0.387 0.000 0.990 84 V CB 2.097 33.237 31.823 -1.138 0.000 1.039 84 V HN -0.036 nan 8.190 nan 0.000 0.430 85 L N 3.740 124.966 121.223 0.006 0.000 2.418 85 L HA 0.450 4.765 4.340 -0.042 0.000 0.274 85 L C 0.935 177.928 176.870 0.206 0.000 1.135 85 L CA 0.915 55.824 54.840 0.115 0.000 0.870 85 L CB 1.388 43.570 42.059 0.206 0.000 1.154 85 L HN 0.917 nan 8.230 nan 0.000 0.462 86 V N 3.595 123.590 119.914 0.136 0.000 3.578 86 V HA 0.408 4.503 4.120 -0.042 0.000 0.290 86 V C 0.146 176.315 176.094 0.125 0.000 1.376 86 V CA 0.178 62.601 62.300 0.204 0.000 1.083 86 V CB 0.341 32.248 31.823 0.141 0.000 0.911 86 V HN 0.487 nan 8.190 nan 0.000 0.433 87 V N 1.278 121.232 119.914 0.067 0.000 2.891 87 V HA 0.651 4.746 4.120 -0.042 0.000 0.304 87 V C 0.170 176.219 176.094 -0.075 0.000 1.171 87 V CA 0.482 62.774 62.300 -0.013 0.000 0.943 87 V CB 2.396 34.211 31.823 -0.012 0.000 1.037 87 V HN 0.670 nan 8.190 nan 0.000 0.427 88 T N 3.837 118.240 114.554 -0.252 0.000 2.788 88 T HA 0.442 4.767 4.350 -0.042 0.000 0.287 88 T C -1.923 172.524 174.700 -0.422 0.000 1.007 88 T CA -1.156 60.658 62.100 -0.476 0.000 1.005 88 T CB 1.193 69.275 68.868 -1.311 0.000 1.012 88 T HN 0.539 nan 8.240 nan 0.000 0.530 89 P HA 0.077 nan 4.420 nan 0.000 0.228 89 P C 0.329 177.694 177.300 0.109 0.000 1.151 89 P CA 0.562 63.646 63.100 -0.027 0.000 0.770 89 P CB -0.226 31.541 31.700 0.110 0.000 0.786 90 W N -1.755 119.609 121.300 0.107 0.000 3.223 90 W HA 0.516 5.148 4.660 -0.047 0.000 0.389 90 W C -0.278 176.295 176.519 0.091 0.000 1.118 90 W CA -0.567 56.831 57.345 0.087 0.000 1.902 90 W CB -0.871 28.640 29.460 0.083 0.000 1.094 90 W HN -0.330 nan 8.180 nan 0.000 0.666 91 L N 0.561 121.719 121.223 -0.108 0.000 3.898 91 L HA -0.235 4.079 4.340 -0.042 0.000 0.407 91 L C 0.516 177.361 176.870 -0.041 0.000 1.207 91 L CA 0.528 55.342 54.840 -0.044 0.000 0.931 91 L CB -2.143 39.947 42.059 0.051 0.000 2.014 91 L HN 0.395 nan 8.230 nan 0.000 0.858 92 A N -0.245 122.453 122.820 -0.203 0.000 2.274 92 A HA 0.751 5.045 4.320 -0.042 0.000 0.309 92 A C -2.109 175.426 177.584 -0.081 0.000 1.226 92 A CA -1.391 50.608 52.037 -0.063 0.000 0.853 92 A CB 0.512 19.541 19.000 0.047 0.000 1.146 92 A HN 0.017 nan 8.150 nan 0.000 0.518 93 P HA 0.150 nan 4.420 nan 0.000 0.266 93 P C -0.738 176.540 177.300 -0.037 0.000 1.195 93 P CA 0.471 63.565 63.100 -0.009 0.000 0.768 93 P CB 0.345 32.045 31.700 0.001 0.000 0.838 94 I N 2.557 123.126 120.570 -0.001 0.000 2.339 94 I HA 0.178 4.323 4.170 -0.042 0.000 0.290 94 I C -0.143 175.949 176.117 -0.042 0.000 0.994 94 I CA -0.986 60.278 61.300 -0.061 0.000 1.191 94 I CB 1.411 39.422 38.000 0.019 0.000 1.343 94 I HN -0.035 nan 8.210 nan 0.000 0.458 95 V N 6.296 126.070 119.914 -0.234 0.000 2.372 95 V HA 0.181 4.276 4.120 -0.042 0.000 0.261 95 V C -0.636 175.413 176.094 -0.076 0.000 1.055 95 V CA -0.252 61.983 62.300 -0.109 0.000 0.930 95 V CB -0.333 31.303 31.823 -0.312 0.000 1.031 95 V HN 0.578 nan 8.190 nan 0.000 0.479 96 W N 1.888 123.310 121.300 0.203 0.000 2.781 96 W HA 0.587 5.212 4.660 -0.057 0.000 0.345 96 W C 0.218 176.846 176.519 0.182 0.000 1.085 96 W CA -0.996 56.453 57.345 0.173 0.000 1.198 96 W CB 1.048 30.543 29.460 0.058 0.000 1.423 96 W HN 0.421 nan 8.180 nan 0.000 0.532 97 E N 0.640 121.044 120.200 0.339 0.000 2.452 97 E HA 0.336 4.661 4.350 -0.042 0.000 0.261 97 E C 1.069 177.647 176.600 -0.037 0.000 0.987 97 E CA 2.100 58.524 56.400 0.040 0.000 0.926 97 E CB 0.362 30.074 29.700 0.020 0.000 0.934 97 E HN 0.673 nan 8.360 nan 0.000 0.452 98 G N 2.725 111.378 108.800 -0.246 0.000 2.232 98 G HA2 -0.329 3.606 3.960 -0.042 0.000 0.226 98 G HA3 -0.329 3.606 3.960 -0.042 0.000 0.226 98 G C 1.002 175.823 174.900 -0.132 0.000 0.996 98 G CA 0.783 45.778 45.100 -0.176 0.000 0.626 98 G HN 0.825 nan 8.290 nan 0.000 0.509 99 T N -1.161 113.359 114.554 -0.055 0.000 3.067 99 T HA 0.536 4.860 4.350 -0.042 0.000 0.257 99 T C 0.702 175.478 174.700 0.127 0.000 1.105 99 T CA 1.010 63.163 62.100 0.089 0.000 1.104 99 T CB -0.202 68.816 68.868 0.250 0.000 0.925 99 T HN 1.353 nan 8.240 nan 0.000 0.498 100 F N -0.015 119.940 119.950 0.008 0.000 2.576 100 F HA 0.650 5.150 4.527 -0.045 0.000 0.313 100 F C -0.763 175.005 175.800 -0.055 0.000 1.078 100 F CA -2.011 55.975 58.000 -0.024 0.000 0.921 100 F CB 1.117 40.107 39.000 -0.018 0.000 1.232 100 F HN -0.111 nan 8.300 nan 0.000 0.459 101 N N 2.890 121.630 118.700 0.068 0.000 2.462 101 N HA 0.251 4.965 4.740 -0.042 0.000 0.242 101 N C 0.604 176.171 175.510 0.096 0.000 1.010 101 N CA -0.510 52.521 53.050 -0.032 0.000 0.939 101 N CB 0.884 39.261 38.487 -0.184 0.000 1.127 101 N HN 0.833 nan 8.380 nan 0.000 0.509 102 I N 3.423 124.079 120.570 0.143 0.000 2.614 102 I HA -0.160 3.985 4.170 -0.042 0.000 0.258 102 I C 1.157 177.327 176.117 0.088 0.000 1.189 102 I CA 1.246 62.653 61.300 0.179 0.000 1.462 102 I CB -0.131 37.936 38.000 0.111 0.000 1.092 102 I HN 0.667 nan 8.210 nan 0.000 0.442 103 D N 0.377 120.796 120.400 0.032 0.000 2.117 103 D HA -0.138 4.476 4.640 -0.042 0.000 0.198 103 D C 2.320 178.634 176.300 0.023 0.000 0.982 103 D CA 1.589 55.606 54.000 0.029 0.000 0.828 103 D CB -0.149 40.662 40.800 0.019 0.000 0.967 103 D HN 0.379 nan 8.370 nan 0.000 0.464 104 I N 0.780 121.326 120.570 -0.039 0.000 2.179 104 I HA -0.239 3.906 4.170 -0.042 0.000 0.242 104 I C 2.485 178.622 176.117 0.034 0.000 1.088 104 I CA 0.783 62.056 61.300 -0.046 0.000 1.357 104 I CB -0.268 37.638 38.000 -0.156 0.000 1.051 104 I HN -0.048 nan 8.210 nan 0.000 0.409 105 L N 0.394 121.664 121.223 0.077 0.000 2.046 105 L HA -0.206 4.108 4.340 -0.042 0.000 0.208 105 L C 2.386 179.411 176.870 0.258 0.000 1.077 105 L CA 1.202 56.145 54.840 0.171 0.000 0.747 105 L CB -0.866 41.274 42.059 0.134 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 N N -0.089 118.729 118.700 0.197 0.000 2.094 106 N HA -0.196 4.519 4.740 -0.042 0.000 0.191 106 N C 1.796 177.445 175.510 0.230 0.000 1.023 106 N CA 1.212 54.421 53.050 0.265 0.000 0.857 106 N CB -0.192 38.413 38.487 0.197 0.000 1.013 106 N HN 0.335 nan 8.380 nan 0.000 0.426 107 E N 1.296 121.574 120.200 0.129 0.000 2.038 107 E HA -0.174 4.150 4.350 -0.042 0.000 0.195 107 E C 1.977 178.616 176.600 0.065 0.000 1.000 107 E CA 0.970 57.417 56.400 0.080 0.000 0.803 107 E CB -0.269 29.460 29.700 0.048 0.000 0.750 107 E HN 0.533 nan 8.360 nan 0.000 0.448 108 Q N -0.672 119.150 119.800 0.037 0.000 2.096 108 Q HA -0.148 4.166 4.340 -0.042 0.000 0.204 108 Q C 2.123 178.034 176.000 -0.149 0.000 0.982 108 Q CA 1.436 57.177 55.803 -0.102 0.000 0.850 108 Q CB -0.209 28.404 28.738 -0.208 0.000 0.901 108 Q HN 0.245 nan 8.270 nan 0.000 0.422 109 F N -0.132 119.840 119.950 0.037 0.000 2.270 109 F HA -0.023 4.478 4.527 -0.042 0.000 0.295 109 F C 2.389 178.271 175.800 0.137 0.000 1.087 109 F CA 0.441 58.471 58.000 0.050 0.000 1.365 109 F CB 0.125 39.078 39.000 -0.077 0.000 1.056 109 F HN -0.100 nan 8.300 nan 0.000 0.506 110 R N 0.561 121.267 120.500 0.342 0.000 2.096 110 R HA -0.075 4.239 4.340 -0.042 0.000 0.235 110 R C 2.157 178.518 176.300 0.101 0.000 1.127 110 R CA 1.012 57.224 56.100 0.186 0.000 0.968 110 R CB -1.161 29.173 30.300 0.056 0.000 0.861 110 R HN 0.336 nan 8.270 nan 0.000 0.440 111 L N 0.994 122.255 121.223 0.063 0.000 2.353 111 L HA -0.141 4.174 4.340 -0.042 0.000 0.220 111 L C 1.744 178.626 176.870 0.020 0.000 1.133 111 L CA 0.955 55.808 54.840 0.021 0.000 0.798 111 L CB -0.190 41.860 42.059 -0.016 0.000 0.922 111 L HN 0.055 nan 8.230 nan 0.000 0.445 112 Q N -0.437 119.384 119.800 0.036 0.000 2.360 112 Q HA 0.007 4.321 4.340 -0.042 0.000 0.202 112 Q C 0.132 176.191 176.000 0.098 0.000 0.915 112 Q CA -0.030 55.802 55.803 0.049 0.000 0.943 112 Q CB -0.209 28.545 28.738 0.027 0.000 1.064 112 Q HN 0.485 nan 8.270 nan 0.000 0.511 113 N N 1.437 120.204 118.700 0.111 0.000 2.705 113 N HA -0.142 4.573 4.740 -0.042 0.000 0.255 113 N C -1.039 174.563 175.510 0.153 0.000 1.008 113 N CA 0.125 53.244 53.050 0.116 0.000 0.742 113 N CB -0.306 38.229 38.487 0.079 0.000 0.906 113 N HN 0.079 nan 8.380 nan 0.000 0.541 114 T N 1.532 116.221 114.554 0.225 0.000 2.870 114 T HA 0.143 4.468 4.350 -0.042 0.000 0.300 114 T C 0.312 175.132 174.700 0.200 0.000 0.989 114 T CA 0.303 62.559 62.100 0.261 0.000 1.139 114 T CB 1.199 70.282 68.868 0.358 0.000 0.920 114 T HN 0.142 nan 8.240 nan 0.000 0.537 115 T N 4.081 118.746 114.554 0.185 0.000 2.779 115 T HA 0.556 4.881 4.350 -0.042 0.000 0.280 115 T C -0.167 174.633 174.700 0.168 0.000 0.987 115 T CA -0.526 61.662 62.100 0.147 0.000 0.966 115 T CB 0.550 69.502 68.868 0.140 0.000 0.933 115 T HN 0.305 nan 8.240 nan 0.000 0.442 116 I N 2.558 123.193 120.570 0.109 0.000 2.378 116 I HA 0.527 4.672 4.170 -0.042 0.000 0.291 116 I C 0.866 177.075 176.117 0.153 0.000 0.992 116 I CA -0.306 61.069 61.300 0.125 0.000 1.154 116 I CB 1.574 39.566 38.000 -0.013 0.000 1.315 116 I HN 0.710 nan 8.210 nan 0.000 0.448 117 G N 5.745 114.656 108.800 0.185 0.000 2.377 117 G HA2 0.603 4.538 3.960 -0.042 0.000 0.299 117 G HA3 0.603 4.538 3.960 -0.042 0.000 0.299 117 G C -1.341 173.665 174.900 0.178 0.000 1.150 117 G CA -0.353 44.883 45.100 0.226 0.000 0.847 117 G HN 0.452 nan 8.290 nan 0.000 0.501 118 L N 2.363 123.696 121.223 0.183 0.000 2.372 118 L HA 0.608 4.923 4.340 -0.042 0.000 0.274 118 L C 0.510 177.522 176.870 0.236 0.000 0.988 118 L CA -0.524 54.388 54.840 0.119 0.000 0.833 118 L CB 1.877 43.909 42.059 -0.045 0.000 1.236 118 L HN 0.639 nan 8.230 nan 0.000 0.410 119 T N 2.083 116.738 114.554 0.167 0.000 2.875 119 T HA 0.747 5.071 4.350 -0.042 0.000 0.284 119 T C -0.597 174.209 174.700 0.176 0.000 0.995 119 T CA -0.711 61.544 62.100 0.258 0.000 1.060 119 T CB 1.616 70.639 68.868 0.257 0.000 0.967 119 T HN 0.576 nan 8.240 nan 0.000 0.476 120 V N 3.536 123.537 119.914 0.145 0.000 2.851 120 V HA 0.647 4.742 4.120 -0.042 0.000 0.307 120 V C -1.939 174.155 176.094 0.001 0.000 1.129 120 V CA -1.125 61.192 62.300 0.028 0.000 0.932 120 V CB 1.738 33.389 31.823 -0.288 0.000 1.024 120 V HN 0.914 nan 8.190 nan 0.000 0.426 121 F N 4.760 124.717 119.950 0.012 0.000 2.436 121 F HA 0.836 5.338 4.527 -0.042 0.000 0.340 121 F C 0.575 176.378 175.800 0.006 0.000 1.113 121 F CA -0.256 57.772 58.000 0.047 0.000 1.022 121 F CB 2.136 41.116 39.000 -0.032 0.000 1.128 121 F HN 0.652 nan 8.300 nan 0.000 0.466 122 A N 5.425 128.350 122.820 0.174 0.000 2.702 122 A HA 0.692 4.986 4.320 -0.042 0.000 0.305 122 A C -1.164 176.525 177.584 0.175 0.000 1.213 122 A CA -0.439 51.702 52.037 0.174 0.000 0.745 122 A CB -0.032 19.041 19.000 0.121 0.000 1.161 122 A HN 0.506 nan 8.150 nan 0.000 0.445 123 I N 1.896 122.576 120.570 0.183 0.000 2.493 123 I HA 0.400 4.545 4.170 -0.042 0.000 0.298 123 I C 0.813 177.048 176.117 0.197 0.000 0.998 123 I CA -0.345 61.045 61.300 0.150 0.000 1.137 123 I CB 1.236 39.297 38.000 0.101 0.000 1.310 123 I HN 0.901 nan 8.210 nan 0.000 0.445 124 K N 3.531 124.021 120.400 0.151 0.000 1.824 124 K HA -0.331 3.963 4.320 -0.042 0.000 0.120 124 K C 1.085 177.790 176.600 0.175 0.000 1.268 124 K CA 1.904 58.281 56.287 0.150 0.000 0.420 124 K CB -0.848 31.747 32.500 0.158 0.000 0.586 124 K HN 0.472 nan 8.250 nan 0.000 0.907 125 K N 0.321 120.840 120.400 0.199 0.000 2.360 125 K HA -0.082 4.213 4.320 -0.042 0.000 0.201 125 K C 1.800 178.446 176.600 0.077 0.000 1.046 125 K CA 1.612 57.954 56.287 0.091 0.000 0.945 125 K CB -0.203 32.312 32.500 0.024 0.000 0.750 125 K HN 0.314 nan 8.250 nan 0.000 0.464 126 Y N 0.158 120.541 120.300 0.138 0.000 2.616 126 Y HA -0.135 4.388 4.550 -0.044 0.000 0.296 126 Y C 1.907 177.929 175.900 0.204 0.000 1.154 126 Y CA 0.245 58.520 58.100 0.293 0.000 1.325 126 Y CB -0.138 38.488 38.460 0.277 0.000 1.007 126 Y HN -0.067 nan 8.280 nan 0.000 0.542 127 V N -2.545 117.488 119.914 0.197 0.000 2.688 127 V HA -0.253 3.841 4.120 -0.042 0.000 0.256 127 V C 2.249 178.352 176.094 0.015 0.000 1.084 127 V CA 1.478 63.839 62.300 0.101 0.000 1.103 127 V CB -1.311 30.547 31.823 0.057 0.000 0.688 127 V HN 0.312 nan 8.190 nan 0.000 0.480 128 A N 0.124 122.871 122.820 -0.121 0.000 2.024 128 A HA -0.049 4.246 4.320 -0.042 0.000 0.220 128 A C 1.875 179.278 177.584 -0.302 0.000 1.164 128 A CA 1.942 53.806 52.037 -0.288 0.000 0.643 128 A CB -0.914 17.787 19.000 -0.497 0.000 0.806 128 A HN 0.637 nan 8.150 nan 0.000 0.451 129 F N -0.791 119.158 119.950 -0.001 0.000 2.743 129 F HA 0.160 4.662 4.527 -0.040 0.000 0.297 129 F C 1.772 177.624 175.800 0.086 0.000 1.131 129 F CA 0.126 58.145 58.000 0.031 0.000 1.426 129 F CB -0.124 38.894 39.000 0.030 0.000 1.116 129 F HN 0.094 nan 8.300 nan 0.000 0.583 130 L N 0.176 121.518 121.223 0.198 0.000 2.093 130 L HA -0.205 4.110 4.340 -0.042 0.000 0.208 130 L C 2.569 179.547 176.870 0.180 0.000 1.085 130 L CA 1.361 56.303 54.840 0.169 0.000 0.755 130 L CB -0.457 41.648 42.059 0.076 0.000 0.904 130 L HN 0.083 nan 8.230 nan 0.000 0.435 131 K N 0.353 120.819 120.400 0.111 0.000 2.002 131 K HA -0.242 4.052 4.320 -0.042 0.000 0.209 131 K C 2.146 178.812 176.600 0.110 0.000 1.048 131 K CA 1.588 57.921 56.287 0.076 0.000 0.930 131 K CB -0.158 32.363 32.500 0.036 0.000 0.714 131 K HN 0.068 nan 8.250 nan 0.000 0.438 132 L N 0.741 122.051 121.223 0.144 0.000 2.093 132 L HA -0.070 4.244 4.340 -0.042 0.000 0.208 132 L C 2.002 179.000 176.870 0.214 0.000 1.085 132 L CA 1.435 56.370 54.840 0.157 0.000 0.755 132 L CB -0.606 41.549 42.059 0.160 0.000 0.904 132 L HN 0.267 nan 8.230 nan 0.000 0.435 133 F N -0.366 119.670 119.950 0.143 0.000 2.069 133 F HA -0.245 4.255 4.527 -0.044 0.000 0.298 133 F C 2.017 177.917 175.800 0.167 0.000 1.113 133 F CA 2.036 60.151 58.000 0.192 0.000 1.214 133 F CB -0.233 38.866 39.000 0.166 0.000 0.978 133 F HN 0.033 nan 8.300 nan 0.000 0.474 134 L N -0.038 121.305 121.223 0.200 0.000 2.072 134 L HA -0.149 4.165 4.340 -0.042 0.000 0.205 134 L C 2.370 179.183 176.870 -0.095 0.000 1.079 134 L CA 1.483 56.283 54.840 -0.068 0.000 0.752 134 L CB -0.775 41.212 42.059 -0.120 0.000 0.906 134 L HN 0.172 nan 8.230 nan 0.000 0.436 135 E N -0.222 119.972 120.200 -0.010 0.000 2.077 135 E HA -0.203 4.122 4.350 -0.042 0.000 0.193 135 E C 2.155 178.757 176.600 0.004 0.000 0.989 135 E CA 1.896 58.293 56.400 -0.005 0.000 0.800 135 E CB -0.134 29.580 29.700 0.023 0.000 0.746 135 E HN 0.587 nan 8.360 nan 0.000 0.452 136 T N -0.996 113.594 114.554 0.060 0.000 2.942 136 T HA 0.071 4.396 4.350 -0.042 0.000 0.265 136 T C 2.101 176.836 174.700 0.059 0.000 1.062 136 T CA 0.756 62.950 62.100 0.156 0.000 1.139 136 T CB -0.092 68.957 68.868 0.302 0.000 0.883 136 T HN 0.139 nan 8.240 nan 0.000 0.468 137 A N 2.005 124.743 122.820 -0.136 0.000 1.933 137 A HA -0.102 4.193 4.320 -0.042 0.000 0.218 137 A C 2.431 179.891 177.584 -0.206 0.000 1.175 137 A CA 1.414 53.130 52.037 -0.534 0.000 0.628 137 A CB -0.583 18.101 19.000 -0.527 0.000 0.814 137 A HN 0.434 nan 8.150 nan 0.000 0.444 138 E N 0.188 120.343 120.200 -0.074 0.000 2.160 138 E HA -0.168 4.157 4.350 -0.042 0.000 0.195 138 E C 1.818 178.349 176.600 -0.115 0.000 0.991 138 E CA 1.286 57.667 56.400 -0.032 0.000 0.810 138 E CB -0.213 29.477 29.700 -0.017 0.000 0.742 138 E HN 0.687 nan 8.360 nan 0.000 0.466 139 K N -0.732 119.551 120.400 -0.196 0.000 2.243 139 K HA -0.014 4.280 4.320 -0.042 0.000 0.201 139 K C 1.460 177.734 176.600 -0.544 0.000 1.051 139 K CA 0.703 56.753 56.287 -0.394 0.000 0.970 139 K CB 0.264 32.441 32.500 -0.538 0.000 0.755 139 K HN 0.175 nan 8.250 nan 0.000 0.465 140 H N -2.307 116.696 119.070 -0.111 0.000 3.643 140 H HA 0.104 4.635 4.556 -0.041 0.000 0.256 140 H C -0.714 174.454 175.328 -0.267 0.000 1.107 140 H CA -0.284 55.691 56.048 -0.121 0.000 1.175 140 H CB 0.491 30.251 29.762 -0.002 0.000 1.519 140 H HN -0.027 nan 8.280 nan 0.000 0.565 141 F N 3.414 123.075 119.950 -0.481 0.000 2.361 141 F HA 0.301 4.802 4.527 -0.044 0.000 0.364 141 F C 0.620 176.207 175.800 -0.355 0.000 1.120 141 F CA -0.667 56.982 58.000 -0.585 0.000 1.102 141 F CB 0.424 38.858 39.000 -0.944 0.000 1.183 141 F HN -0.055 nan 8.300 nan 0.000 0.476 142 M N 4.575 123.680 119.600 -0.825 0.000 2.576 142 M HA -0.181 4.274 4.480 -0.042 0.000 0.200 142 M C -0.507 175.663 176.300 -0.217 0.000 0.487 142 M CA 0.325 55.241 55.300 -0.641 0.000 0.553 142 M CB -2.851 29.190 32.600 -0.932 0.000 2.042 142 M HN 0.172 nan 8.290 nan 0.000 0.758 143 V N 0.490 120.310 119.914 -0.157 0.000 2.599 143 V HA 0.365 4.460 4.120 -0.042 0.000 0.300 143 V C 1.712 177.777 176.094 -0.050 0.000 1.034 143 V CA 1.646 63.898 62.300 -0.080 0.000 1.115 143 V CB 0.794 32.578 31.823 -0.065 0.000 0.934 143 V HN 0.932 nan 8.190 nan 0.000 0.485 144 G N 3.658 112.395 108.800 -0.105 0.000 2.232 144 G HA2 -0.181 3.754 3.960 -0.042 0.000 0.226 144 G HA3 -0.181 3.754 3.960 -0.042 0.000 0.226 144 G C -0.046 174.623 174.900 -0.386 0.000 0.996 144 G CA 0.150 45.117 45.100 -0.223 0.000 0.626 144 G HN 0.794 nan 8.290 nan 0.000 0.509 145 H N 0.016 119.024 119.070 -0.102 0.000 2.615 145 H HA 0.744 5.275 4.556 -0.042 0.000 0.346 145 H C 0.613 175.886 175.328 -0.091 0.000 1.200 145 H CA -0.748 55.244 56.048 -0.093 0.000 1.264 145 H CB 0.726 30.401 29.762 -0.146 0.000 1.699 145 H HN 0.184 nan 8.280 nan 0.000 0.567 146 R N 0.953 121.496 120.500 0.072 0.000 2.389 146 R HA 0.363 4.677 4.340 -0.042 0.000 0.295 146 R C -1.019 175.277 176.300 -0.007 0.000 1.075 146 R CA -0.296 55.815 56.100 0.018 0.000 1.005 146 R CB 0.600 30.925 30.300 0.042 0.000 0.987 146 R HN 0.193 nan 8.270 nan 0.000 0.452 147 V N 2.849 122.720 119.914 -0.071 0.000 2.709 147 V HA 0.212 4.306 4.120 -0.042 0.000 0.308 147 V C -0.868 175.116 176.094 -0.183 0.000 1.062 147 V CA -0.777 61.441 62.300 -0.136 0.000 0.901 147 V CB 1.883 33.554 31.823 -0.253 0.000 1.003 147 V HN 0.784 nan 8.190 nan 0.000 0.425 148 H N 3.604 122.523 119.070 -0.252 0.000 2.800 148 H HA 0.544 5.074 4.556 -0.043 0.000 0.322 148 H C -1.363 173.696 175.328 -0.449 0.000 0.979 148 H CA -0.547 55.300 56.048 -0.335 0.000 1.277 148 H CB 0.859 30.466 29.762 -0.259 0.000 1.484 148 H HN 0.626 nan 8.280 nan 0.000 0.512 149 Y N 3.757 124.032 120.300 -0.042 0.000 2.319 149 Y HA 0.142 4.666 4.550 -0.043 0.000 0.328 149 Y C -0.609 175.142 175.900 -0.248 0.000 1.133 149 Y CA -0.307 57.756 58.100 -0.060 0.000 1.265 149 Y CB 0.651 39.111 38.460 -0.000 0.000 1.218 149 Y HN 0.564 nan 8.280 nan 0.000 0.508 150 Y N 1.516 121.933 120.300 0.196 0.000 2.376 150 Y HA 0.469 4.993 4.550 -0.043 0.000 0.326 150 Y C -0.718 175.071 175.900 -0.185 0.000 0.970 150 Y CA -1.084 56.982 58.100 -0.056 0.000 1.248 150 Y CB 1.180 39.618 38.460 -0.037 0.000 1.117 150 Y HN 0.242 nan 8.280 nan 0.000 0.476 151 V N 5.294 125.118 119.914 -0.150 0.000 2.333 151 V HA 0.277 4.371 4.120 -0.042 0.000 0.274 151 V C -0.496 175.394 176.094 -0.340 0.000 1.028 151 V CA -0.789 61.413 62.300 -0.163 0.000 0.851 151 V CB -0.002 31.767 31.823 -0.089 0.000 1.000 151 V HN 0.491 nan 8.190 nan 0.000 0.456 152 F N 3.356 123.110 119.950 -0.327 0.000 2.411 152 F HA 0.628 5.129 4.527 -0.042 0.000 0.355 152 F C 0.633 176.320 175.800 -0.188 0.000 1.117 152 F CA 0.067 57.842 58.000 -0.374 0.000 1.139 152 F CB 1.736 40.175 39.000 -0.935 0.000 1.120 152 F HN 0.455 nan 8.300 nan 0.000 0.493 153 T N 1.129 115.717 114.554 0.057 0.000 2.853 153 T HA 0.194 4.519 4.350 -0.042 0.000 0.311 153 T C -0.050 174.685 174.700 0.058 0.000 1.307 153 T CA -0.753 61.387 62.100 0.066 0.000 1.019 153 T CB 1.195 70.082 68.868 0.031 0.000 1.264 153 T HN 0.625 nan 8.240 nan 0.000 0.497 154 D N 1.562 122.001 120.400 0.064 0.000 2.339 154 D HA 0.069 4.684 4.640 -0.042 0.000 0.217 154 D C 0.278 176.597 176.300 0.032 0.000 1.050 154 D CA 0.311 54.338 54.000 0.045 0.000 0.856 154 D CB 0.265 41.096 40.800 0.052 0.000 0.922 154 D HN 0.593 nan 8.370 nan 0.000 0.518 155 Q N 0.261 120.080 119.800 0.031 0.000 3.300 155 Q HA 0.264 4.578 4.340 -0.042 0.000 0.271 155 Q C -2.218 173.788 176.000 0.009 0.000 0.926 155 Q CA -1.569 54.247 55.803 0.020 0.000 0.788 155 Q CB 2.040 30.794 28.738 0.026 0.000 1.385 155 Q HN -0.049 nan 8.270 nan 0.000 0.424 156 P HA -0.239 nan 4.420 nan 0.000 0.217 156 P C 0.995 178.290 177.300 -0.008 0.000 1.148 156 P CA 1.373 64.467 63.100 -0.010 0.000 0.828 156 P CB 0.313 32.004 31.700 -0.014 0.000 0.783 157 A N -0.637 122.180 122.820 -0.004 0.000 2.168 157 A HA 0.145 4.439 4.320 -0.042 0.000 0.215 157 A C 2.051 179.632 177.584 -0.005 0.000 1.152 157 A CA 1.372 53.406 52.037 -0.005 0.000 0.716 157 A CB -1.062 17.936 19.000 -0.004 0.000 0.794 157 A HN 0.214 nan 8.150 nan 0.000 0.465 158 A N -0.674 122.145 122.820 -0.002 0.000 2.308 158 A HA 0.449 4.743 4.320 -0.042 0.000 0.217 158 A C 0.610 178.193 177.584 -0.002 0.000 1.216 158 A CA -0.026 52.010 52.037 -0.002 0.000 0.864 158 A CB -0.145 18.858 19.000 0.005 0.000 0.902 158 A HN 0.185 nan 8.150 nan 0.000 0.499 159 V N 3.761 123.672 119.914 -0.005 0.000 2.479 159 V HA 0.142 4.236 4.120 -0.042 0.000 0.281 159 V C -1.786 174.299 176.094 -0.013 0.000 1.031 159 V CA -1.220 61.075 62.300 -0.010 0.000 1.038 159 V CB 0.271 32.082 31.823 -0.020 0.000 0.981 159 V HN 0.412 nan 8.190 nan 0.000 0.478 160 P HA 0.191 nan 4.420 nan 0.000 0.272 160 P C -0.550 176.737 177.300 -0.021 0.000 1.223 160 P CA -0.428 62.664 63.100 -0.013 0.000 0.784 160 P CB 0.653 32.349 31.700 -0.006 0.000 0.923 161 R N 1.381 121.870 120.500 -0.019 0.000 2.308 161 R HA 0.352 4.667 4.340 -0.042 0.000 0.325 161 R C -0.456 175.829 176.300 -0.024 0.000 1.161 161 R CA -0.589 55.498 56.100 -0.022 0.000 1.022 161 R CB 0.207 30.497 30.300 -0.017 0.000 1.091 161 R HN 0.288 nan 8.270 nan 0.000 0.497 162 V N 2.860 122.753 119.914 -0.035 0.000 2.427 162 V HA 0.149 4.244 4.120 -0.042 0.000 0.286 162 V C 0.546 176.620 176.094 -0.033 0.000 1.034 162 V CA -0.554 61.723 62.300 -0.038 0.000 0.893 162 V CB 1.987 33.771 31.823 -0.064 0.000 0.982 162 V HN 0.655 nan 8.190 nan 0.000 0.452 163 T N 7.017 121.558 114.554 -0.023 0.000 2.814 163 T HA 0.467 4.792 4.350 -0.042 0.000 0.297 163 T C -0.167 174.528 174.700 -0.008 0.000 0.956 163 T CA 0.022 62.113 62.100 -0.015 0.000 1.123 163 T CB 0.034 68.894 68.868 -0.013 0.000 0.902 163 T HN 0.333 nan 8.240 nan 0.000 0.528 164 L N 2.464 123.689 121.223 0.003 0.000 2.325 164 L HA 0.618 4.932 4.340 -0.042 0.000 0.278 164 L C 1.228 178.105 176.870 0.011 0.000 1.023 164 L CA -1.219 53.638 54.840 0.028 0.000 0.811 164 L CB 1.287 43.381 42.059 0.059 0.000 1.249 164 L HN 0.708 nan 8.230 nan 0.000 0.431 165 G N 0.314 109.121 108.800 0.012 0.000 2.667 165 G HA2 0.160 4.094 3.960 -0.042 0.000 0.250 165 G HA3 0.160 4.094 3.960 -0.042 0.000 0.250 165 G C 0.031 174.923 174.900 -0.014 0.000 1.212 165 G CA -0.217 44.878 45.100 -0.008 0.000 0.874 165 G HN 0.528 nan 8.290 nan 0.000 0.561 166 T N -0.912 113.628 114.554 -0.023 0.000 2.946 166 T HA 0.385 4.709 4.350 -0.042 0.000 0.311 166 T C 1.626 176.305 174.700 -0.035 0.000 1.063 166 T CA 1.791 63.875 62.100 -0.027 0.000 1.139 166 T CB -0.033 68.819 68.868 -0.027 0.000 0.994 166 T HN 2.050 nan 8.240 nan 0.000 0.547 167 G N 3.818 112.595 108.800 -0.038 0.000 2.148 167 G HA2 -0.220 3.714 3.960 -0.042 0.000 0.254 167 G HA3 -0.220 3.714 3.960 -0.042 0.000 0.254 167 G C 0.057 174.921 174.900 -0.060 0.000 0.981 167 G CA 0.327 45.401 45.100 -0.043 0.000 0.670 167 G HN 0.855 nan 8.290 nan 0.000 0.528 168 R N 0.092 120.555 120.500 -0.061 0.000 2.621 168 R HA 0.629 4.943 4.340 -0.042 0.000 0.292 168 R C 0.064 176.316 176.300 -0.080 0.000 0.969 168 R CA -0.660 55.393 56.100 -0.078 0.000 0.887 168 R CB 1.520 31.808 30.300 -0.019 0.000 1.180 168 R HN 0.579 nan 8.270 nan 0.000 0.450 169 Q N 2.445 122.147 119.800 -0.165 0.000 2.495 169 Q HA 0.673 4.988 4.340 -0.042 0.000 0.287 169 Q C -1.520 174.406 176.000 -0.123 0.000 1.078 169 Q CA -1.120 54.559 55.803 -0.207 0.000 0.793 169 Q CB 2.529 31.014 28.738 -0.421 0.000 1.459 169 Q HN 0.496 nan 8.270 nan 0.000 0.422 170 L N 0.707 121.891 121.223 -0.065 0.000 2.436 170 L HA 0.643 4.958 4.340 -0.042 0.000 0.268 170 L C -1.538 175.329 176.870 -0.005 0.000 0.974 170 L CA -0.304 54.564 54.840 0.046 0.000 0.826 170 L CB 2.596 44.694 42.059 0.063 0.000 1.291 170 L HN 0.829 nan 8.230 nan 0.000 0.406 171 S N 3.048 118.762 115.700 0.024 0.000 2.482 171 S HA 0.607 5.051 4.470 -0.042 0.000 0.303 171 S C -0.763 173.809 174.600 -0.047 0.000 1.091 171 S CA -0.552 57.664 58.200 0.027 0.000 1.057 171 S CB 1.979 65.253 63.200 0.122 0.000 1.031 171 S HN 0.365 nan 8.310 nan 0.000 0.485 172 V N 4.678 124.556 119.914 -0.060 0.000 2.370 172 V HA 0.394 4.489 4.120 -0.042 0.000 0.279 172 V C -0.712 175.299 176.094 -0.138 0.000 1.029 172 V CA -0.619 61.619 62.300 -0.104 0.000 0.870 172 V CB 0.863 32.648 31.823 -0.063 0.000 0.984 172 V HN 0.634 nan 8.190 nan 0.000 0.451 173 L N 4.464 125.533 121.223 -0.256 0.000 2.305 173 L HA 0.537 4.852 4.340 -0.042 0.000 0.284 173 L C 0.132 176.921 176.870 -0.135 0.000 1.013 173 L CA -0.202 54.484 54.840 -0.257 0.000 0.819 173 L CB 1.485 43.209 42.059 -0.557 0.000 1.227 173 L HN 0.721 nan 8.230 nan 0.000 0.417 174 E N 2.576 122.739 120.200 -0.061 0.000 2.289 174 E HA 0.488 4.813 4.350 -0.042 0.000 0.278 174 E C -0.680 175.919 176.600 -0.001 0.000 1.032 174 E CA -0.414 55.974 56.400 -0.021 0.000 0.854 174 E CB 1.457 31.144 29.700 -0.021 0.000 1.046 174 E HN 0.465 nan 8.360 nan 0.000 0.409 175 V N 1.586 121.517 119.914 0.029 0.000 3.155 175 V HA 0.647 4.741 4.120 -0.042 0.000 0.313 175 V C -0.210 175.882 176.094 -0.002 0.000 1.162 175 V CA -1.210 61.096 62.300 0.010 0.000 1.048 175 V CB 1.708 33.584 31.823 0.088 0.000 1.092 175 V HN 0.595 nan 8.190 nan 0.000 0.447 181 W N 0.946 122.209 121.300 -0.061 0.000 2.350 181 W HA -0.173 4.461 4.660 -0.044 0.000 0.289 181 W C 0.609 177.031 176.519 -0.162 0.000 1.215 181 W CA 1.302 58.593 57.345 -0.090 0.000 1.236 181 W CB -0.569 28.869 29.460 -0.037 0.000 1.130 181 W HN 0.585 nan 8.180 nan 0.000 0.541 182 Q N 1.225 120.405 119.800 -1.034 0.000 2.084 182 Q HA -0.131 4.184 4.340 -0.042 0.000 0.202 182 Q C 1.260 176.947 176.000 -0.523 0.000 0.978 182 Q CA 1.778 56.901 55.803 -1.134 0.000 0.844 182 Q CB -0.508 27.374 28.738 -1.427 0.000 0.898 182 Q HN 0.177 nan 8.270 nan 0.000 0.426 183 D N -1.300 118.878 120.400 -0.369 0.000 2.206 183 D HA -0.001 4.614 4.640 -0.042 0.000 0.272 183 D C 1.709 177.909 176.300 -0.168 0.000 1.196 183 D CA 0.374 54.245 54.000 -0.214 0.000 1.012 183 D CB 0.090 40.793 40.800 -0.161 0.000 1.139 183 D HN -0.112 nan 8.370 nan 0.000 0.522 184 V N -0.258 119.613 119.914 -0.073 0.000 0.639 184 V HA -0.409 3.686 4.120 -0.042 0.000 0.082 184 V C 2.317 178.335 176.094 -0.128 0.000 2.362 184 V CA 2.683 64.927 62.300 -0.093 0.000 3.546 184 V CB -1.705 30.067 31.823 -0.084 0.000 1.041 184 V HN 0.593 nan 8.190 nan 0.000 0.977 185 S N -1.315 114.303 115.700 -0.136 0.000 2.387 185 S HA -0.175 4.270 4.470 -0.042 0.000 0.230 185 S C 1.521 176.051 174.600 -0.117 0.000 1.035 185 S CA 2.476 60.587 58.200 -0.148 0.000 1.014 185 S CB -0.265 62.852 63.200 -0.138 0.000 0.836 185 S HN 0.688 nan 8.310 nan 0.000 0.466 186 M N 0.020 119.565 119.600 -0.093 0.000 2.502 186 M HA 0.183 4.638 4.480 -0.042 0.000 0.243 186 M C 2.035 178.227 176.300 -0.181 0.000 1.130 186 M CA 0.079 55.331 55.300 -0.080 0.000 1.055 186 M CB -0.047 32.579 32.600 0.044 0.000 1.457 186 M HN 0.243 nan 8.290 nan 0.000 0.488 187 R N 0.961 121.348 120.500 -0.187 0.000 2.091 187 R HA -0.119 4.196 4.340 -0.042 0.000 0.238 187 R C 2.149 178.266 176.300 -0.305 0.000 1.136 187 R CA 1.629 57.604 56.100 -0.209 0.000 0.959 187 R CB 0.093 30.302 30.300 -0.152 0.000 0.856 187 R HN 0.315 nan 8.270 nan 0.000 0.437 188 R N -0.469 119.747 120.500 -0.475 0.000 2.064 188 R HA -0.063 4.252 4.340 -0.042 0.000 0.228 188 R C 2.390 178.484 176.300 -0.343 0.000 1.144 188 R CA 1.539 57.193 56.100 -0.743 0.000 0.932 188 R CB -0.292 29.478 30.300 -0.883 0.000 0.833 188 R HN 0.204 nan 8.270 nan 0.000 0.429 189 M N 0.844 120.300 119.600 -0.240 0.000 2.082 189 M HA -0.212 4.242 4.480 -0.042 0.000 0.258 189 M C 2.142 178.326 176.300 -0.193 0.000 1.069 189 M CA 1.620 56.833 55.300 -0.145 0.000 1.102 189 M CB -1.028 31.505 32.600 -0.112 0.000 1.336 189 M HN 0.266 nan 8.290 nan 0.000 0.404 190 E N -0.306 119.669 120.200 -0.375 0.000 2.051 190 E HA -0.203 4.121 4.350 -0.042 0.000 0.192 190 E C 2.031 178.534 176.600 -0.163 0.000 0.991 190 E CA 1.147 57.229 56.400 -0.530 0.000 0.799 190 E CB 0.130 29.360 29.700 -0.783 0.000 0.748 190 E HN 0.281 nan 8.360 nan 0.000 0.449 191 M N 0.409 119.934 119.600 -0.124 0.000 2.175 191 M HA -0.082 4.373 4.480 -0.042 0.000 0.264 191 M C 2.332 178.642 176.300 0.017 0.000 1.063 191 M CA 1.062 56.340 55.300 -0.037 0.000 1.119 191 M CB -0.582 31.953 32.600 -0.109 0.000 1.377 191 M HN 0.221 nan 8.290 nan 0.000 0.415 192 I N -0.264 120.320 120.570 0.023 0.000 2.286 192 I HA -0.291 3.853 4.170 -0.042 0.000 0.248 192 I C 2.452 178.684 176.117 0.192 0.000 1.115 192 I CA 1.263 62.670 61.300 0.178 0.000 1.392 192 I CB -0.339 37.745 38.000 0.139 0.000 1.065 192 I HN 0.330 nan 8.210 nan 0.000 0.418 193 S N 0.366 116.111 115.700 0.075 0.000 2.306 193 S HA -0.126 4.318 4.470 -0.042 0.000 0.173 193 S C 1.571 176.197 174.600 0.044 0.000 1.105 193 S CA 0.902 59.136 58.200 0.056 0.000 1.383 193 S CB -0.727 62.484 63.200 0.018 0.000 0.808 193 S HN 0.244 nan 8.310 nan 0.000 0.424 194 D N -0.265 120.147 120.400 0.021 0.000 2.371 194 D HA 0.246 4.861 4.640 -0.042 0.000 0.221 194 D C 1.096 177.320 176.300 -0.126 0.000 0.986 194 D CA 0.394 54.369 54.000 -0.042 0.000 0.899 194 D CB -0.169 40.602 40.800 -0.048 0.000 0.902 194 D HN 0.409 nan 8.370 nan 0.000 0.530 195 F N -1.210 118.703 119.950 -0.062 0.000 2.437 195 F HA 0.110 4.612 4.527 -0.043 0.000 0.288 195 F C 1.820 177.544 175.800 -0.126 0.000 1.085 195 F CA 0.370 58.330 58.000 -0.067 0.000 1.430 195 F CB 0.520 39.498 39.000 -0.036 0.000 1.120 195 F HN 0.007 nan 8.300 nan 0.000 0.556 196 C N -0.577 118.712 119.300 -0.017 0.000 2.974 196 C HA 0.118 4.553 4.460 -0.042 0.000 0.282 196 C C 2.219 176.908 174.990 -0.503 0.000 1.292 196 C CA -0.525 58.249 59.018 -0.406 0.000 1.710 196 C CB -1.139 26.162 27.740 -0.731 0.000 2.036 196 C HN 0.463 nan 8.230 nan 0.000 0.629 197 E N 1.655 121.750 120.200 -0.176 0.000 2.048 197 E HA -0.245 4.079 4.350 -0.042 0.000 0.202 197 E C 2.192 178.746 176.600 -0.077 0.000 1.021 197 E CA 1.581 57.942 56.400 -0.066 0.000 0.825 197 E CB 0.050 29.725 29.700 -0.042 0.000 0.756 197 E HN 0.586 nan 8.360 nan 0.000 0.454 198 R N -0.141 120.296 120.500 -0.104 0.000 2.092 198 R HA -0.066 4.249 4.340 -0.042 0.000 0.231 198 R C 2.645 178.894 176.300 -0.085 0.000 1.119 198 R CA 0.992 57.050 56.100 -0.072 0.000 0.970 198 R CB -0.260 30.001 30.300 -0.065 0.000 0.864 198 R HN 0.111 nan 8.270 nan 0.000 0.440 199 R N 0.291 120.676 120.500 -0.191 0.000 2.070 199 R HA -0.143 4.172 4.340 -0.042 0.000 0.233 199 R C 1.962 178.210 176.300 -0.087 0.000 1.137 199 R CA 1.642 57.628 56.100 -0.191 0.000 0.945 199 R CB -0.193 29.904 30.300 -0.337 0.000 0.845 199 R HN 0.100 nan 8.270 nan 0.000 0.430 200 F N 1.146 121.028 119.950 -0.113 0.000 2.126 200 F HA -0.175 4.327 4.527 -0.042 0.000 0.299 200 F C 2.310 178.088 175.800 -0.037 0.000 1.096 200 F CA 0.931 58.862 58.000 -0.115 0.000 1.255 200 F CB -0.934 37.978 39.000 -0.146 0.000 0.997 200 F HN 0.032 nan 8.300 nan 0.000 0.479 201 L N -0.193 121.126 121.223 0.160 0.000 2.127 201 L HA -0.244 4.071 4.340 -0.042 0.000 0.211 201 L C 2.505 179.420 176.870 0.074 0.000 1.089 201 L CA 1.754 56.647 54.840 0.087 0.000 0.757 201 L CB -0.749 41.340 42.059 0.048 0.000 0.899 201 L HN 0.273 nan 8.230 nan 0.000 0.434 202 S N -1.767 113.978 115.700 0.074 0.000 2.470 202 S HA -0.042 4.403 4.470 -0.042 0.000 0.225 202 S C 1.541 176.205 174.600 0.105 0.000 1.006 202 S CA 0.373 58.615 58.200 0.071 0.000 0.934 202 S CB 0.054 63.285 63.200 0.052 0.000 0.778 202 S HN 0.495 nan 8.310 nan 0.000 0.517 203 E N 0.547 120.838 120.200 0.151 0.000 2.399 203 E HA 0.238 4.562 4.350 -0.042 0.000 0.205 203 E C 0.325 177.056 176.600 0.220 0.000 0.906 203 E CA 0.373 56.899 56.400 0.209 0.000 0.998 203 E CB 1.399 31.265 29.700 0.277 0.000 1.002 203 E HN 0.544 nan 8.360 nan 0.000 0.501 204 V N -1.899 118.130 119.914 0.191 0.000 3.130 204 V HA 0.352 4.447 4.120 -0.042 0.000 0.310 204 V C -0.339 175.802 176.094 0.077 0.000 1.158 204 V CA -0.840 61.557 62.300 0.161 0.000 1.029 204 V CB 2.249 34.187 31.823 0.191 0.000 1.057 204 V HN -0.196 nan 8.190 nan 0.000 0.436 205 D N -0.287 120.147 120.400 0.057 0.000 2.262 205 D HA 0.176 4.790 4.640 -0.042 0.000 0.212 205 D C -0.404 175.676 176.300 -0.367 0.000 0.964 205 D CA 1.656 55.585 54.000 -0.118 0.000 0.875 205 D CB 0.383 41.157 40.800 -0.044 0.000 0.996 205 D HN 0.638 nan 8.370 nan 0.000 0.497 206 Y N -0.182 120.150 120.300 0.053 0.000 2.499 206 Y HA 0.497 5.022 4.550 -0.042 0.000 0.347 206 Y C -0.179 175.721 175.900 -0.000 0.000 0.987 206 Y CA -0.801 57.322 58.100 0.039 0.000 1.044 206 Y CB 2.132 40.624 38.460 0.053 0.000 1.245 206 Y HN -0.326 nan 8.280 nan 0.000 0.461 207 L N 2.847 124.135 121.223 0.108 0.000 2.346 207 L HA 0.742 5.057 4.340 -0.042 0.000 0.276 207 L C -1.227 175.654 176.870 0.019 0.000 1.006 207 L CA -1.052 53.761 54.840 -0.044 0.000 0.817 207 L CB 1.836 43.737 42.059 -0.264 0.000 1.272 207 L HN 0.340 nan 8.230 nan 0.000 0.421 208 V N 1.804 121.743 119.914 0.042 0.000 2.487 208 V HA 0.375 4.469 4.120 -0.042 0.000 0.298 208 V C -0.681 175.346 176.094 -0.112 0.000 1.028 208 V CA -0.567 61.787 62.300 0.089 0.000 0.860 208 V CB 1.787 33.817 31.823 0.346 0.000 0.991 208 V HN 0.810 nan 8.190 nan 0.000 0.427 209 C N 5.556 124.653 119.300 -0.338 0.000 2.301 209 C HA 0.811 5.245 4.460 -0.042 0.000 0.323 209 C C 0.126 174.914 174.990 -0.336 0.000 1.265 209 C CA -0.775 57.976 59.018 -0.445 0.000 1.503 209 C CB 0.497 27.663 27.740 -0.957 0.000 2.195 209 C HN 0.793 nan 8.230 nan 0.000 0.477 210 V N 0.001 119.842 119.914 -0.121 0.000 3.102 210 V HA 0.693 4.787 4.120 -0.042 0.000 0.312 210 V C -0.803 175.321 176.094 0.051 0.000 1.135 210 V CA -0.552 61.739 62.300 -0.014 0.000 1.022 210 V CB 1.680 33.482 31.823 -0.035 0.000 1.056 210 V HN 0.589 nan 8.190 nan 0.000 0.436 211 D N 0.714 121.161 120.400 0.078 0.000 2.357 211 D HA 0.322 4.937 4.640 -0.042 0.000 0.242 211 D C 0.624 176.882 176.300 -0.071 0.000 1.153 211 D CA 0.127 54.125 54.000 -0.003 0.000 0.918 211 D CB 2.047 42.824 40.800 -0.039 0.000 1.181 211 D HN 0.480 nan 8.370 nan 0.000 0.435 212 V N 1.055 120.874 119.914 -0.159 0.000 3.174 212 V HA -0.071 4.024 4.120 -0.042 0.000 0.254 212 V C 0.308 176.301 176.094 -0.168 0.000 1.120 212 V CA 0.569 62.694 62.300 -0.291 0.000 1.114 212 V CB -0.128 31.587 31.823 -0.180 0.000 0.756 212 V HN 0.536 nan 8.190 nan 0.000 0.467 213 D N 1.254 121.436 120.400 -0.364 0.000 2.934 213 D HA 0.149 4.763 4.640 -0.042 0.000 0.237 213 D C 0.031 176.068 176.300 -0.438 0.000 1.158 213 D CA 0.189 53.669 54.000 -0.868 0.000 0.971 213 D CB 0.011 40.123 40.800 -1.147 0.000 1.123 213 D HN 0.267 nan 8.370 nan 0.000 0.467 214 M N 0.681 120.173 119.600 -0.179 0.000 2.622 214 M HA 0.349 4.803 4.480 -0.042 0.000 0.276 214 M C -0.691 175.588 176.300 -0.034 0.000 1.265 214 M CA -0.521 54.615 55.300 -0.274 0.000 0.850 214 M CB 2.600 34.814 32.600 -0.644 0.000 1.720 214 M HN 0.215 nan 8.290 nan 0.000 0.465 215 E N 0.480 120.574 120.200 -0.177 0.000 2.340 215 E HA 0.693 5.017 4.350 -0.042 0.000 0.273 215 E C -1.761 174.829 176.600 -0.015 0.000 0.891 215 E CA -0.680 55.723 56.400 0.005 0.000 0.757 215 E CB 1.955 31.693 29.700 0.064 0.000 1.231 215 E HN 0.331 nan 8.360 nan 0.000 0.439 216 F N 1.343 121.401 119.950 0.180 0.000 2.427 216 F HA 0.383 4.885 4.527 -0.040 0.000 0.352 216 F C 1.486 177.277 175.800 -0.015 0.000 1.100 216 F CA -0.373 57.716 58.000 0.149 0.000 1.191 216 F CB 1.180 40.254 39.000 0.124 0.000 1.128 216 F HN 0.463 nan 8.300 nan 0.000 0.533 217 R N 0.186 120.641 120.500 -0.074 0.000 2.419 217 R HA 0.177 4.492 4.340 -0.042 0.000 0.235 217 R C -0.485 175.466 176.300 -0.581 0.000 0.899 217 R CA -0.008 55.948 56.100 -0.240 0.000 1.048 217 R CB 0.570 30.795 30.300 -0.124 0.000 1.182 217 R HN 0.557 nan 8.270 nan 0.000 0.544 218 D N -0.972 119.050 120.400 -0.630 0.000 2.692 218 D HA 0.028 4.643 4.640 -0.042 0.000 0.303 218 D C -1.424 174.820 176.300 -0.093 0.000 1.278 218 D CA -0.813 52.955 54.000 -0.387 0.000 0.852 218 D CB 1.058 41.785 40.800 -0.121 0.000 1.375 218 D HN -0.024 nan 8.370 nan 0.000 0.453 219 H N -0.127 118.971 119.070 0.047 0.000 3.125 219 H HA 0.325 4.855 4.556 -0.043 0.000 0.310 219 H C -0.830 174.566 175.328 0.114 0.000 0.980 219 H CA 0.738 56.864 56.048 0.131 0.000 1.422 219 H CB 0.271 30.111 29.762 0.130 0.000 1.432 219 H HN -0.079 nan 8.280 nan 0.000 0.577 220 V N 6.314 126.062 119.914 -0.277 0.000 2.419 220 V HA 0.499 4.594 4.120 -0.042 0.000 0.287 220 V C 0.673 176.428 176.094 -0.566 0.000 1.017 220 V CA 0.208 62.444 62.300 -0.107 0.000 0.844 220 V CB 1.163 33.205 31.823 0.366 0.000 1.011 220 V HN 1.046 nan 8.190 nan 0.000 0.429 221 G N 2.245 110.652 108.800 -0.656 0.000 3.243 221 G HA2 0.512 4.446 3.960 -0.042 0.000 0.248 221 G HA3 0.512 4.446 3.960 -0.042 0.000 0.248 221 G C 0.829 175.389 174.900 -0.567 0.000 1.267 221 G CA 0.241 44.958 45.100 -0.638 0.000 0.906 221 G HN 0.783 nan 8.290 nan 0.000 0.592 222 V N -0.290 119.255 119.914 -0.616 0.000 3.305 222 V HA 0.007 4.102 4.120 -0.042 0.000 0.269 222 V C 2.184 177.768 176.094 -0.849 0.000 1.157 222 V CA 2.091 63.808 62.300 -0.971 0.000 1.157 222 V CB -0.584 30.494 31.823 -1.242 0.000 0.772 222 V HN 0.725 nan 8.190 nan 0.000 0.498 223 E N 2.862 122.693 120.200 -0.616 0.000 2.267 223 E HA -0.252 4.072 4.350 -0.042 0.000 0.197 223 E C 1.975 178.171 176.600 -0.673 0.000 0.998 223 E CA 2.116 58.106 56.400 -0.684 0.000 0.830 223 E CB -0.628 28.330 29.700 -1.237 0.000 0.751 223 E HN 0.877 nan 8.360 nan 0.000 0.491 224 I N -1.537 118.586 120.570 -0.745 0.000 3.419 224 I HA 0.147 4.292 4.170 -0.042 0.000 0.286 224 I C 0.833 176.488 176.117 -0.771 0.000 1.268 224 I CA -0.218 60.537 61.300 -0.909 0.000 1.414 224 I CB -0.081 37.243 38.000 -1.128 0.000 1.074 224 I HN -0.157 nan 8.210 nan 0.000 0.457 225 L N 1.925 122.722 121.223 -0.710 0.000 2.380 225 L HA 0.458 4.773 4.340 -0.042 0.000 0.273 225 L C 0.209 176.929 176.870 -0.249 0.000 1.138 225 L CA 0.260 54.694 54.840 -0.676 0.000 0.832 225 L CB 1.065 42.311 42.059 -1.355 0.000 1.124 225 L HN 0.219 nan 8.230 nan 0.000 0.454 226 T N 1.865 116.443 114.554 0.040 0.000 2.774 226 T HA 0.214 4.538 4.350 -0.042 0.000 0.325 226 T C -2.373 172.567 174.700 0.401 0.000 1.753 226 T CA -0.678 61.574 62.100 0.252 0.000 1.024 226 T CB 1.469 70.436 68.868 0.165 0.000 1.628 226 T HN 0.198 nan 8.240 nan 0.000 0.497 227 P HA 0.125 nan 4.420 nan 0.000 0.216 227 P C -0.213 177.208 177.300 0.201 0.000 1.150 227 P CA 0.759 64.003 63.100 0.240 0.000 0.843 227 P CB 0.177 31.976 31.700 0.164 0.000 0.787 228 L N -1.295 120.048 121.223 0.199 0.000 2.543 228 L HA 0.489 4.804 4.340 -0.042 0.000 0.265 228 L C -1.481 175.494 176.870 0.176 0.000 0.945 228 L CA -1.221 53.694 54.840 0.126 0.000 0.869 228 L CB 1.001 43.122 42.059 0.104 0.000 1.294 228 L HN -0.149 nan 8.230 nan 0.000 0.405 229 F N 2.355 122.338 119.950 0.054 0.000 2.588 229 F HA 1.031 5.532 4.527 -0.045 0.000 0.314 229 F C 0.019 175.801 175.800 -0.029 0.000 1.069 229 F CA -0.516 57.476 58.000 -0.012 0.000 0.931 229 F CB 1.623 40.565 39.000 -0.098 0.000 1.260 229 F HN 0.615 nan 8.300 nan 0.000 0.465 230 G N 0.129 109.002 108.800 0.120 0.000 2.685 230 G HA2 0.625 4.559 3.960 -0.042 0.000 0.298 230 G HA3 0.625 4.559 3.960 -0.042 0.000 0.298 230 G C -1.760 173.285 174.900 0.242 0.000 1.277 230 G CA -1.110 44.024 45.100 0.057 0.000 0.986 230 G HN 0.764 nan 8.290 nan 0.000 0.487 231 T N 0.885 115.601 114.554 0.270 0.000 2.824 231 T HA 0.417 4.742 4.350 -0.042 0.000 0.282 231 T C 0.113 174.928 174.700 0.191 0.000 0.993 231 T CA -0.340 61.830 62.100 0.118 0.000 0.967 231 T CB 1.345 70.233 68.868 0.033 0.000 0.960 231 T HN 0.344 nan 8.240 nan 0.000 0.441 232 L N 3.365 124.615 121.223 0.046 0.000 2.477 232 L HA 0.183 4.498 4.340 -0.042 0.000 0.272 232 L C 0.898 177.895 176.870 0.212 0.000 1.157 232 L CA -0.408 54.470 54.840 0.063 0.000 0.889 232 L CB -0.138 41.904 42.059 -0.029 0.000 1.158 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.351 125.539 119.070 0.195 0.000 2.964 233 H HA 0.017 4.549 4.556 -0.041 0.000 0.328 233 H C -1.389 174.135 175.328 0.327 0.000 1.030 233 H CA -1.011 55.207 56.048 0.283 0.000 1.445 233 H CB 1.076 31.116 29.762 0.464 0.000 1.449 233 H HN 0.365 nan 8.280 nan 0.000 0.581 234 P HA -0.106 nan 4.420 nan 0.000 0.222 234 P C 0.707 178.201 177.300 0.324 0.000 1.147 234 P CA 0.930 64.215 63.100 0.308 0.000 0.790 234 P CB 0.437 31.993 31.700 -0.239 0.000 0.780 235 S N -1.654 114.243 115.700 0.329 0.000 2.558 235 S HA 0.166 4.610 4.470 -0.042 0.000 0.217 235 S C 0.820 175.073 174.600 -0.579 0.000 0.975 235 S CA 0.370 58.425 58.200 -0.242 0.000 0.912 235 S CB -0.503 62.374 63.200 -0.539 0.000 0.776 235 S HN 0.160 nan 8.310 nan 0.000 0.526 236 F N -0.663 119.351 119.950 0.106 0.000 2.798 236 F HA 0.238 4.736 4.527 -0.049 0.000 0.328 236 F C 1.316 177.209 175.800 0.156 0.000 1.098 236 F CA -1.035 56.987 58.000 0.037 0.000 1.172 236 F CB -0.185 38.741 39.000 -0.123 0.000 1.072 236 F HN 0.238 nan 8.300 nan 0.000 0.555 237 Y N -0.727 119.780 120.300 0.344 0.000 2.333 237 Y HA 0.122 4.698 4.550 0.042 0.000 0.290 237 Y C 1.874 177.985 175.900 0.352 0.000 1.144 237 Y CA 1.236 59.544 58.100 0.346 0.000 1.228 237 Y CB -1.122 37.529 38.460 0.320 0.000 0.985 237 Y HN -0.014 nan 8.280 nan 0.000 0.542 238 G N -0.044 108.575 108.800 -0.302 0.000 3.189 238 G HA2 0.163 4.097 3.960 -0.042 0.000 0.225 238 G HA3 0.163 4.097 3.960 -0.042 0.000 0.225 238 G C -0.091 174.822 174.900 0.022 0.000 1.159 238 G CA -0.125 44.909 45.100 -0.110 0.000 0.763 238 G HN 0.276 nan 8.290 nan 0.000 0.549 239 S N 0.190 115.976 115.700 0.144 0.000 2.610 239 S HA 0.495 4.939 4.470 -0.042 0.000 0.273 239 S C 0.488 175.108 174.600 0.033 0.000 1.274 239 S CA -0.398 57.885 58.200 0.138 0.000 1.023 239 S CB 1.602 64.990 63.200 0.314 0.000 0.962 239 S HN 0.169 nan 8.310 nan 0.000 0.523 240 S N 1.057 116.680 115.700 -0.128 0.000 2.585 240 S HA 0.070 4.515 4.470 -0.042 0.000 0.273 240 S C 1.699 175.853 174.600 -0.744 0.000 1.339 240 S CA -0.636 57.386 58.200 -0.296 0.000 1.028 240 S CB 0.510 63.599 63.200 -0.185 0.000 0.906 240 S HN 0.741 nan 8.310 nan 0.000 0.528 241 R N 2.231 122.185 120.500 -0.911 0.000 2.127 241 R HA -0.132 4.183 4.340 -0.042 0.000 0.238 241 R C 1.298 177.152 176.300 -0.743 0.000 1.134 241 R CA 1.585 56.877 56.100 -1.345 0.000 0.975 241 R CB -0.505 29.453 30.300 -0.569 0.000 0.865 241 R HN 0.610 nan 8.270 nan 0.000 0.447 242 E N 1.627 121.590 120.200 -0.395 0.000 2.204 242 E HA -0.136 4.188 4.350 -0.042 0.000 0.195 242 E C 1.850 178.342 176.600 -0.180 0.000 0.990 242 E CA 1.376 57.654 56.400 -0.204 0.000 0.821 242 E CB -0.259 29.369 29.700 -0.120 0.000 0.750 242 E HN 0.548 nan 8.360 nan 0.000 0.477 243 A N 1.204 123.888 122.820 -0.226 0.000 2.123 243 A HA 0.106 4.400 4.320 -0.042 0.000 0.214 243 A C 1.001 178.565 177.584 -0.034 0.000 1.152 243 A CA -0.365 51.624 52.037 -0.081 0.000 0.728 243 A CB -0.598 18.395 19.000 -0.012 0.000 0.814 243 A HN 0.168 nan 8.150 nan 0.000 0.464 244 F N 1.279 121.013 119.950 -0.361 0.000 2.607 244 F HA 0.022 4.513 4.527 -0.059 0.000 0.374 244 F C 1.512 176.826 175.800 -0.811 0.000 1.104 244 F CA 0.377 57.850 58.000 -0.878 0.000 1.296 244 F CB 0.634 38.945 39.000 -1.148 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.123 115.093 114.554 -0.973 0.000 3.624 245 T HA 0.171 4.496 4.350 -0.042 0.000 0.231 245 T C -0.091 174.637 174.700 0.046 0.000 0.865 245 T CA -0.369 61.515 62.100 -0.360 0.000 0.926 245 T CB -1.201 67.528 68.868 -0.232 0.000 1.189 245 T HN 0.351 nan 8.240 nan 0.000 0.640 246 Y N 0.935 121.310 120.300 0.126 0.000 2.459 246 Y HA 0.176 4.710 4.550 -0.026 0.000 0.349 246 Y C 1.192 177.175 175.900 0.138 0.000 1.266 246 Y CA -1.189 57.034 58.100 0.205 0.000 1.483 246 Y CB 0.435 38.983 38.460 0.145 0.000 1.362 246 Y HN 0.246 nan 8.280 nan 0.000 0.628 247 E N 1.582 121.946 120.200 0.273 0.000 2.351 247 E HA -0.005 4.319 4.350 -0.042 0.000 0.266 247 E C -0.020 176.712 176.600 0.220 0.000 1.031 247 E CA 0.042 56.535 56.400 0.156 0.000 0.911 247 E CB 0.499 30.228 29.700 0.049 0.000 0.986 247 E HN 0.385 nan 8.360 nan 0.000 0.446 248 R N 3.781 124.411 120.500 0.217 0.000 2.397 248 R HA 0.190 4.504 4.340 -0.042 0.000 0.241 248 R C -0.065 176.415 176.300 0.299 0.000 0.914 248 R CA -0.030 56.251 56.100 0.302 0.000 1.071 248 R CB 0.131 30.547 30.300 0.193 0.000 1.116 248 R HN 0.389 nan 8.270 nan 0.000 0.524 249 R N 1.554 122.142 120.500 0.146 0.000 2.216 249 R HA 0.172 4.487 4.340 -0.042 0.000 0.332 249 R C -1.712 174.429 176.300 -0.266 0.000 1.056 249 R CA -1.673 54.396 56.100 -0.051 0.000 0.901 249 R CB 0.817 31.093 30.300 -0.041 0.000 1.039 249 R HN -0.182 nan 8.270 nan 0.000 0.456 250 P HA -0.160 nan 4.420 nan 0.000 0.223 250 P C 0.367 177.449 177.300 -0.363 0.000 1.144 250 P CA 1.037 63.538 63.100 -0.998 0.000 0.783 250 P CB 0.361 31.565 31.700 -0.827 0.000 0.771 251 Q N -1.270 118.404 119.800 -0.209 0.000 2.435 251 Q HA 0.050 4.365 4.340 -0.042 0.000 0.207 251 Q C 0.904 176.877 176.000 -0.044 0.000 0.956 251 Q CA 0.451 56.192 55.803 -0.103 0.000 0.917 251 Q CB -0.345 28.346 28.738 -0.078 0.000 0.997 251 Q HN 0.103 nan 8.270 nan 0.000 0.497 252 S N -0.323 115.363 115.700 -0.023 0.000 2.541 252 S HA 0.115 4.560 4.470 -0.042 0.000 0.283 252 S C 0.782 175.426 174.600 0.074 0.000 1.196 252 S CA -0.668 57.552 58.200 0.033 0.000 1.062 252 S CB 0.888 64.103 63.200 0.024 0.000 1.009 252 S HN 0.051 nan 8.310 nan 0.000 0.502 253 Q N 2.772 122.634 119.800 0.103 0.000 2.291 253 Q HA -0.016 4.299 4.340 -0.042 0.000 0.206 253 Q C 1.863 177.921 176.000 0.097 0.000 0.976 253 Q CA 1.394 57.270 55.803 0.122 0.000 0.875 253 Q CB -0.647 28.188 28.738 0.162 0.000 0.927 253 Q HN 0.796 nan 8.270 nan 0.000 0.450 254 A N -0.220 122.592 122.820 -0.013 0.000 2.238 254 A HA -0.048 4.247 4.320 -0.042 0.000 0.208 254 A C 0.417 177.978 177.584 -0.038 0.000 1.177 254 A CA -0.422 51.521 52.037 -0.158 0.000 0.804 254 A CB -0.520 18.154 19.000 -0.544 0.000 0.823 254 A HN 0.288 nan 8.150 nan 0.000 0.482 255 Y N 0.816 121.068 120.300 -0.079 0.000 2.717 255 Y HA 0.306 4.831 4.550 -0.041 0.000 0.330 255 Y C -0.347 175.508 175.900 -0.075 0.000 1.217 255 Y CA -0.200 57.868 58.100 -0.053 0.000 1.506 255 Y CB -0.066 38.375 38.460 -0.031 0.000 1.268 255 Y HN 0.203 nan 8.280 nan 0.000 0.561 256 I N 9.480 129.706 120.570 -0.572 0.000 2.478 256 I HA 0.314 4.458 4.170 -0.042 0.000 0.287 256 I C -2.354 173.361 176.117 -0.670 0.000 1.042 256 I CA -2.275 58.624 61.300 -0.669 0.000 1.067 256 I CB 1.984 39.622 38.000 -0.604 0.000 1.233 256 I HN 0.520 nan 8.210 nan 0.000 0.431 257 P HA 0.100 nan 4.420 nan 0.000 0.271 257 P C 0.381 177.638 177.300 -0.073 0.000 1.233 257 P CA -0.441 62.470 63.100 -0.315 0.000 0.789 257 P CB 0.715 32.301 31.700 -0.189 0.000 0.951 258 K N 1.233 121.638 120.400 0.009 0.000 2.280 258 K HA -0.129 4.165 4.320 -0.042 0.000 0.202 258 K C 0.748 177.347 176.600 -0.002 0.000 1.047 258 K CA 1.526 57.826 56.287 0.022 0.000 0.942 258 K CB -0.568 31.945 32.500 0.020 0.000 0.739 258 K HN 0.602 nan 8.250 nan 0.000 0.457 259 D N -0.133 120.261 120.400 -0.010 0.000 2.340 259 D HA 0.018 4.632 4.640 -0.042 0.000 0.217 259 D C 0.029 176.320 176.300 -0.015 0.000 1.081 259 D CA 0.015 54.005 54.000 -0.016 0.000 0.842 259 D CB 0.028 40.819 40.800 -0.014 0.000 0.934 259 D HN 0.110 nan 8.370 nan 0.000 0.511 260 E N -0.310 119.884 120.200 -0.009 0.000 2.281 260 E HA 0.653 4.978 4.350 -0.042 0.000 0.262 260 E C -0.209 176.459 176.600 0.113 0.000 0.933 260 E CA -1.197 55.200 56.400 -0.005 0.000 0.809 260 E CB 2.076 31.723 29.700 -0.089 0.000 1.242 260 E HN 0.181 nan 8.360 nan 0.000 0.418 261 G N 1.503 110.375 108.800 0.119 0.000 2.801 261 G HA2 -0.086 3.849 3.960 -0.042 0.000 0.648 261 G HA3 -0.086 3.849 3.960 -0.042 0.000 0.648 261 G C -0.576 174.470 174.900 0.243 0.000 1.415 261 G CA -0.707 44.586 45.100 0.322 0.000 0.887 261 G HN 0.505 nan 8.290 nan 0.000 0.627 262 D N 0.282 120.790 120.400 0.181 0.000 2.320 262 D HA 0.249 4.863 4.640 -0.042 0.000 0.228 262 D C 0.730 176.807 176.300 -0.372 0.000 0.978 262 D CA 1.313 55.237 54.000 -0.127 0.000 0.905 262 D CB 0.292 41.089 40.800 -0.005 0.000 1.051 262 D HN 0.345 nan 8.370 nan 0.000 0.471 263 F N -1.333 118.733 119.950 0.192 0.000 2.664 263 F HA 0.332 4.826 4.527 -0.056 0.000 0.317 263 F C -0.877 174.496 175.800 -0.712 0.000 1.108 263 F CA -1.364 56.492 58.000 -0.241 0.000 0.957 263 F CB 1.658 40.339 39.000 -0.531 0.000 1.365 263 F HN -0.291 nan 8.300 nan 0.000 0.475 264 Y N 1.894 121.572 120.300 -1.037 0.000 2.385 264 Y HA 0.459 4.988 4.550 -0.035 0.000 0.341 264 Y C -1.232 174.456 175.900 -0.353 0.000 0.965 264 Y CA -1.100 56.473 58.100 -0.879 0.000 1.180 264 Y CB 0.138 37.765 38.460 -1.389 0.000 1.139 264 Y HN 0.365 nan 8.280 nan 0.000 0.502 265 Y N 5.569 125.661 120.300 -0.347 0.000 2.320 265 Y HA 0.320 4.852 4.550 -0.030 0.000 0.324 265 Y C 0.353 176.149 175.900 -0.173 0.000 1.190 265 Y CA -0.769 57.255 58.100 -0.128 0.000 1.215 265 Y CB 1.080 39.510 38.460 -0.050 0.000 1.221 265 Y HN 0.557 nan 8.280 nan 0.000 0.486 266 M N 1.619 121.346 119.600 0.211 0.000 2.216 266 M HA 0.331 4.786 4.480 -0.042 0.000 0.356 266 M C 1.195 177.621 176.300 0.211 0.000 1.205 266 M CA 0.143 55.561 55.300 0.197 0.000 1.122 266 M CB 1.044 33.687 32.600 0.072 0.000 1.571 266 M HN 0.942 nan 8.290 nan 0.000 0.464 267 G N 2.297 111.211 108.800 0.190 0.000 2.559 267 G HA2 -0.047 3.887 3.960 -0.042 0.000 0.216 267 G HA3 -0.047 3.887 3.960 -0.042 0.000 0.216 267 G C 0.957 176.055 174.900 0.330 0.000 1.126 267 G CA 0.742 45.985 45.100 0.237 0.000 0.778 267 G HN 0.856 nan 8.290 nan 0.000 0.543 268 A N -0.585 122.393 122.820 0.263 0.000 2.238 268 A HA 0.528 4.823 4.320 -0.042 0.000 0.208 268 A C 0.328 178.131 177.584 0.365 0.000 1.177 268 A CA -0.032 52.146 52.037 0.234 0.000 0.804 268 A CB -0.148 18.922 19.000 0.116 0.000 0.823 268 A HN 0.447 nan 8.150 nan 0.000 0.482 269 F N 0.422 120.525 119.950 0.255 0.000 3.395 269 F HA 0.446 4.947 4.527 -0.042 0.000 0.382 269 F C -1.365 174.606 175.800 0.285 0.000 1.264 269 F CA -1.537 56.611 58.000 0.246 0.000 1.277 269 F CB 0.713 39.922 39.000 0.347 0.000 1.780 269 F HN 0.177 nan 8.300 nan 0.000 0.691 270 F N 3.018 123.188 119.950 0.367 0.000 2.692 270 F HA 1.050 5.550 4.527 -0.044 0.000 0.320 270 F C -0.343 175.153 175.800 -0.508 0.000 1.123 270 F CA -0.671 57.235 58.000 -0.156 0.000 0.961 270 F CB 1.639 40.526 39.000 -0.187 0.000 1.383 270 F HN 0.500 nan 8.300 nan 0.000 0.483 271 G N -1.052 107.128 108.800 -1.034 0.000 2.325 271 G HA2 0.654 4.588 3.960 -0.042 0.000 0.295 271 G HA3 0.654 4.588 3.960 -0.042 0.000 0.295 271 G C -0.853 173.661 174.900 -0.642 0.000 1.274 271 G CA 0.059 44.666 45.100 -0.822 0.000 0.857 271 G HN 2.107 nan 8.290 nan 0.000 0.499 272 G N -1.297 107.451 108.800 -0.087 0.000 2.356 272 G HA2 0.593 4.528 3.960 -0.042 0.000 0.266 272 G HA3 0.593 4.528 3.960 -0.042 0.000 0.266 272 G C 0.125 175.202 174.900 0.295 0.000 1.312 272 G CA 0.793 46.009 45.100 0.194 0.000 0.922 272 G HN 2.196 nan 8.290 nan 0.000 0.480 273 S N -0.606 115.203 115.700 0.181 0.000 2.584 273 S HA 0.396 4.841 4.470 -0.042 0.000 0.270 273 S C 1.629 176.195 174.600 -0.057 0.000 1.346 273 S CA 0.273 58.421 58.200 -0.087 0.000 1.018 273 S CB 1.469 64.597 63.200 -0.120 0.000 0.899 273 S HN 1.410 nan 8.310 nan 0.000 0.542 274 V N 1.882 121.735 119.914 -0.101 0.000 2.287 274 V HA -0.238 3.856 4.120 -0.042 0.000 0.248 274 V C 2.936 179.022 176.094 -0.014 0.000 1.053 274 V CA 2.410 64.683 62.300 -0.045 0.000 1.027 274 V CB -1.356 30.462 31.823 -0.009 0.000 0.646 274 V HN 1.026 nan 8.190 nan 0.000 0.447 275 Q N -0.359 119.429 119.800 -0.020 0.000 2.077 275 Q HA -0.261 4.054 4.340 -0.042 0.000 0.206 275 Q C 2.282 178.282 176.000 -0.001 0.000 0.989 275 Q CA 2.020 57.821 55.803 -0.004 0.000 0.853 275 Q CB -0.071 28.664 28.738 -0.005 0.000 0.907 275 Q HN 0.608 nan 8.270 nan 0.000 0.418 276 E N -0.417 119.785 120.200 0.004 0.000 2.152 276 E HA -0.096 4.229 4.350 -0.042 0.000 0.192 276 E C 2.142 178.728 176.600 -0.024 0.000 0.983 276 E CA 0.832 57.240 56.400 0.013 0.000 0.818 276 E CB -0.017 29.711 29.700 0.046 0.000 0.758 276 E HN 0.256 nan 8.360 nan 0.000 0.467 277 V N 1.768 121.671 119.914 -0.019 0.000 2.358 277 V HA -0.251 3.843 4.120 -0.042 0.000 0.246 277 V C 2.384 178.457 176.094 -0.036 0.000 1.047 277 V CA 1.650 63.938 62.300 -0.020 0.000 1.035 277 V CB -0.461 31.352 31.823 -0.017 0.000 0.658 277 V HN 0.260 nan 8.190 nan 0.000 0.452 278 Q N -0.440 119.352 119.800 -0.014 0.000 2.119 278 Q HA -0.171 4.143 4.340 -0.042 0.000 0.201 278 Q C 2.475 178.441 176.000 -0.058 0.000 0.972 278 Q CA 1.241 57.042 55.803 -0.004 0.000 0.847 278 Q CB -0.199 28.562 28.738 0.038 0.000 0.903 278 Q HN 0.595 nan 8.270 nan 0.000 0.433 279 R N 0.596 121.052 120.500 -0.072 0.000 2.073 279 R HA -0.122 4.193 4.340 -0.042 0.000 0.234 279 R C 2.408 178.531 176.300 -0.295 0.000 1.134 279 R CA 1.141 57.180 56.100 -0.103 0.000 0.952 279 R CB -0.417 29.865 30.300 -0.030 0.000 0.850 279 R HN 0.238 nan 8.270 nan 0.000 0.433 280 L N 0.870 121.801 121.223 -0.487 0.000 2.017 280 L HA -0.174 4.141 4.340 -0.042 0.000 0.208 280 L C 2.425 178.904 176.870 -0.652 0.000 1.073 280 L CA 2.064 56.258 54.840 -1.077 0.000 0.745 280 L CB -0.487 41.051 42.059 -0.869 0.000 0.894 280 L HN 0.336 nan 8.230 nan 0.000 0.432 281 T N -2.917 111.444 114.554 -0.322 0.000 2.857 281 T HA -0.226 4.098 4.350 -0.042 0.000 0.266 281 T C 2.016 176.647 174.700 -0.116 0.000 1.048 281 T CA 1.134 63.126 62.100 -0.181 0.000 1.139 281 T CB -0.455 68.388 68.868 -0.042 0.000 0.874 281 T HN 0.368 nan 8.240 nan 0.000 0.455 282 R N 1.377 121.819 120.500 -0.096 0.000 2.073 282 R HA 0.012 4.327 4.340 -0.042 0.000 0.234 282 R C 2.739 179.007 176.300 -0.053 0.000 1.134 282 R CA 1.472 57.555 56.100 -0.028 0.000 0.952 282 R CB -0.798 29.485 30.300 -0.028 0.000 0.850 282 R HN 0.485 nan 8.270 nan 0.000 0.433 283 A N 0.231 122.976 122.820 -0.126 0.000 1.902 283 A HA -0.177 4.117 4.320 -0.042 0.000 0.217 283 A C 2.465 180.001 177.584 -0.079 0.000 1.181 283 A CA 1.602 53.595 52.037 -0.074 0.000 0.623 283 A CB -0.840 18.155 19.000 -0.009 0.000 0.818 283 A HN 0.595 nan 8.150 nan 0.000 0.443 284 C N -1.911 117.296 119.300 -0.155 0.000 2.466 284 C HA -0.015 4.419 4.460 -0.042 0.000 0.278 284 C C 2.627 177.524 174.990 -0.155 0.000 1.288 284 C CA 1.126 60.057 59.018 -0.144 0.000 1.722 284 C CB -1.381 26.252 27.740 -0.178 0.000 2.017 284 C HN 0.829 nan 8.230 nan 0.000 0.488 285 H N 1.267 120.225 119.070 -0.187 0.000 2.321 285 H HA -0.133 4.397 4.556 -0.043 0.000 0.300 285 H C 2.204 177.447 175.328 -0.141 0.000 1.087 285 H CA 1.995 57.948 56.048 -0.158 0.000 1.319 285 H CB -0.472 29.227 29.762 -0.105 0.000 1.379 285 H HN 0.513 nan 8.280 nan 0.000 0.501 286 Q N -0.346 119.297 119.800 -0.260 0.000 2.096 286 Q HA -0.143 4.171 4.340 -0.042 0.000 0.204 286 Q C 2.541 178.423 176.000 -0.197 0.000 0.982 286 Q CA 1.372 57.011 55.803 -0.274 0.000 0.850 286 Q CB -0.242 28.409 28.738 -0.145 0.000 0.901 286 Q HN 0.612 nan 8.270 nan 0.000 0.422 287 A N 0.754 123.486 122.820 -0.147 0.000 1.933 287 A HA -0.183 4.111 4.320 -0.042 0.000 0.218 287 A C 2.049 179.519 177.584 -0.190 0.000 1.175 287 A CA 1.411 53.392 52.037 -0.093 0.000 0.628 287 A CB -0.474 18.543 19.000 0.028 0.000 0.814 287 A HN 0.294 nan 8.150 nan 0.000 0.444 288 M N -1.244 118.118 119.600 -0.397 0.000 2.175 288 M HA -0.104 4.351 4.480 -0.042 0.000 0.264 288 M C 2.343 178.549 176.300 -0.156 0.000 1.063 288 M CA 1.436 56.523 55.300 -0.355 0.000 1.119 288 M CB -0.396 32.001 32.600 -0.339 0.000 1.377 288 M HN 0.420 nan 8.290 nan 0.000 0.415 289 M N -0.624 118.864 119.600 -0.187 0.000 2.117 289 M HA -0.171 4.284 4.480 -0.042 0.000 0.262 289 M C 2.171 178.416 176.300 -0.093 0.000 1.065 289 M CA 1.242 56.453 55.300 -0.150 0.000 1.114 289 M CB -0.503 31.952 32.600 -0.242 0.000 1.361 289 M HN 0.125 nan 8.290 nan 0.000 0.408 290 V N 0.602 120.466 119.914 -0.084 0.000 2.287 290 V HA -0.294 3.801 4.120 -0.042 0.000 0.248 290 V C 1.763 177.848 176.094 -0.015 0.000 1.053 290 V CA 2.070 64.346 62.300 -0.041 0.000 1.027 290 V CB -0.762 31.047 31.823 -0.024 0.000 0.646 290 V HN 0.384 nan 8.190 nan 0.000 0.447 291 D N -0.505 119.900 120.400 0.008 0.000 2.123 291 D HA -0.185 4.430 4.640 -0.042 0.000 0.196 291 D C 2.385 178.691 176.300 0.009 0.000 0.992 291 D CA 1.289 55.310 54.000 0.035 0.000 0.833 291 D CB -0.243 40.620 40.800 0.105 0.000 0.954 291 D HN 0.509 nan 8.370 nan 0.000 0.455 292 Q N -0.062 119.733 119.800 -0.009 0.000 2.050 292 Q HA -0.110 4.204 4.340 -0.042 0.000 0.202 292 Q C 2.232 178.221 176.000 -0.018 0.000 0.980 292 Q CA 1.412 57.206 55.803 -0.015 0.000 0.840 292 Q CB -0.175 28.548 28.738 -0.024 0.000 0.898 292 Q HN 0.250 nan 8.270 nan 0.000 0.424 293 A N 1.399 124.205 122.820 -0.023 0.000 1.978 293 A HA -0.197 4.098 4.320 -0.042 0.000 0.220 293 A C 1.408 178.982 177.584 -0.017 0.000 1.170 293 A CA 1.640 53.664 52.037 -0.022 0.000 0.636 293 A CB -0.585 18.399 19.000 -0.027 0.000 0.810 293 A HN 0.436 nan 8.150 nan 0.000 0.448 294 N N -0.916 117.776 118.700 -0.014 0.000 2.383 294 N HA 0.286 5.001 4.740 -0.042 0.000 0.192 294 N C 0.772 176.274 175.510 -0.013 0.000 1.141 294 N CA 0.286 53.329 53.050 -0.013 0.000 0.851 294 N CB 0.120 38.600 38.487 -0.010 0.000 0.976 294 N HN 0.585 nan 8.380 nan 0.000 0.465 295 G N 1.813 110.605 108.800 -0.012 0.000 2.246 295 G HA2 -0.280 3.654 3.960 -0.042 0.000 0.273 295 G HA3 -0.280 3.654 3.960 -0.042 0.000 0.273 295 G C -0.197 174.695 174.900 -0.013 0.000 1.055 295 G CA 0.207 45.298 45.100 -0.014 0.000 0.851 295 G HN 0.414 nan 8.290 nan 0.000 0.500 296 I N -1.046 119.521 120.570 -0.005 0.000 2.647 296 I HA 0.747 4.891 4.170 -0.042 0.000 0.295 296 I C -1.020 175.106 176.117 0.015 0.000 1.078 296 I CA -1.385 59.914 61.300 -0.002 0.000 1.048 296 I CB 2.062 40.060 38.000 -0.004 0.000 1.239 296 I HN 0.076 nan 8.210 nan 0.000 0.421 297 E N 5.901 126.105 120.200 0.007 0.000 2.218 297 E HA 0.652 4.977 4.350 -0.042 0.000 0.263 297 E C -0.912 175.685 176.600 -0.004 0.000 0.879 297 E CA -0.566 55.852 56.400 0.031 0.000 0.762 297 E CB 1.832 31.545 29.700 0.022 0.000 1.166 297 E HN 0.708 nan 8.360 nan 0.000 0.415 298 A N 3.681 126.517 122.820 0.027 0.000 2.520 298 A HA 0.073 4.368 4.320 -0.042 0.000 0.235 298 A C 1.374 178.813 177.584 -0.241 0.000 1.065 298 A CA 0.293 52.281 52.037 -0.081 0.000 0.764 298 A CB 0.596 19.511 19.000 -0.142 0.000 1.002 298 A HN 0.841 nan 8.150 nan 0.000 0.502 299 V N 1.437 121.197 119.914 -0.256 0.000 2.380 299 V HA -0.191 3.903 4.120 -0.042 0.000 0.251 299 V C 1.050 176.596 176.094 -0.914 0.000 1.063 299 V CA 2.027 64.034 62.300 -0.487 0.000 1.055 299 V CB -0.387 31.245 31.823 -0.318 0.000 0.657 299 V HN 0.855 nan 8.190 nan 0.000 0.455 300 W N -0.116 121.012 121.300 -0.288 0.000 2.570 300 W HA 0.421 5.058 4.660 -0.039 0.000 0.410 300 W C 1.000 177.431 176.519 -0.145 0.000 0.889 300 W CA -0.132 57.070 57.345 -0.238 0.000 2.386 300 W CB 0.042 29.553 29.460 0.084 0.000 1.228 300 W HN 0.420 nan 8.180 nan 0.000 0.692 301 H N -0.430 118.764 119.070 0.206 0.000 1.452 301 H HA -0.294 4.237 4.556 -0.041 0.000 0.090 301 H C 1.403 176.885 175.328 0.256 0.000 0.789 301 H CA 1.583 57.737 56.048 0.176 0.000 1.901 301 H CB -1.684 28.152 29.762 0.123 0.000 2.257 301 H HN 0.234 nan 8.280 nan 0.000 0.961 302 D N 1.272 121.875 120.400 0.338 0.000 2.312 302 D HA -0.073 4.542 4.640 -0.042 0.000 0.211 302 D C 1.637 178.044 176.300 0.177 0.000 0.964 302 D CA 1.563 55.703 54.000 0.233 0.000 0.877 302 D CB -0.502 40.346 40.800 0.079 0.000 0.924 302 D HN 0.683 nan 8.370 nan 0.000 0.515 303 E N 0.540 120.869 120.200 0.215 0.000 2.110 303 E HA -0.171 4.154 4.350 -0.042 0.000 0.193 303 E C 1.556 178.218 176.600 0.103 0.000 0.988 303 E CA 1.224 57.713 56.400 0.149 0.000 0.804 303 E CB 0.051 29.885 29.700 0.224 0.000 0.745 303 E HN 0.180 nan 8.360 nan 0.000 0.458 304 S N -0.289 115.504 115.700 0.155 0.000 2.368 304 S HA -0.168 4.276 4.470 -0.042 0.000 0.225 304 S C 1.630 176.181 174.600 -0.082 0.000 1.030 304 S CA 1.466 59.700 58.200 0.055 0.000 0.999 304 S CB -0.430 62.757 63.200 -0.021 0.000 0.844 304 S HN 0.464 nan 8.310 nan 0.000 0.459 305 H N 0.667 119.762 119.070 0.041 0.000 2.357 305 H HA 0.030 4.561 4.556 -0.041 0.000 0.301 305 H C 2.097 177.408 175.328 -0.029 0.000 1.082 305 H CA 1.282 57.333 56.048 0.005 0.000 1.342 305 H CB -0.294 29.463 29.762 -0.008 0.000 1.389 305 H HN 0.176 nan 8.280 nan 0.000 0.511 306 L N 0.736 121.970 121.223 0.018 0.000 2.042 306 L HA -0.193 4.122 4.340 -0.042 0.000 0.210 306 L C 1.761 178.608 176.870 -0.039 0.000 1.076 306 L CA 1.671 56.441 54.840 -0.117 0.000 0.749 306 L CB -0.528 41.388 42.059 -0.239 0.000 0.893 306 L HN 0.273 nan 8.230 nan 0.000 0.432 307 N N -0.132 118.559 118.700 -0.014 0.000 2.120 307 N HA -0.238 4.476 4.740 -0.042 0.000 0.188 307 N C 1.869 177.352 175.510 -0.044 0.000 1.024 307 N CA 1.492 54.559 53.050 0.029 0.000 0.852 307 N CB -0.127 38.375 38.487 0.026 0.000 1.003 307 N HN 0.280 nan 8.380 nan 0.000 0.424 308 K N 0.898 121.254 120.400 -0.073 0.000 2.057 308 K HA -0.156 4.138 4.320 -0.042 0.000 0.207 308 K C 2.010 178.611 176.600 0.001 0.000 1.049 308 K CA 1.112 57.346 56.287 -0.088 0.000 0.931 308 K CB -0.814 31.656 32.500 -0.050 0.000 0.714 308 K HN 0.191 nan 8.250 nan 0.000 0.440 309 Y N 0.578 120.854 120.300 -0.040 0.000 2.145 309 Y HA -0.105 4.418 4.550 -0.044 0.000 0.286 309 Y C 1.575 177.496 175.900 0.035 0.000 1.145 309 Y CA 1.873 59.985 58.100 0.020 0.000 1.148 309 Y CB -0.006 38.396 38.460 -0.097 0.000 0.981 309 Y HN 0.023 nan 8.280 nan 0.000 0.507 310 L N -0.517 120.734 121.223 0.047 0.000 2.478 310 L HA -0.108 4.206 4.340 -0.042 0.000 0.223 310 L C 2.096 178.921 176.870 -0.075 0.000 1.140 310 L CA 0.242 55.031 54.840 -0.085 0.000 0.842 310 L CB -0.361 41.489 42.059 -0.348 0.000 0.953 310 L HN 0.318 nan 8.230 nan 0.000 0.452 311 L N -0.185 121.000 121.223 -0.063 0.000 2.072 311 L HA -0.091 4.223 4.340 -0.042 0.000 0.205 311 L C 2.545 179.258 176.870 -0.262 0.000 1.079 311 L CA 1.687 56.450 54.840 -0.128 0.000 0.752 311 L CB -0.367 41.594 42.059 -0.164 0.000 0.906 311 L HN 0.085 nan 8.230 nan 0.000 0.436 312 R N -0.980 119.332 120.500 -0.313 0.000 2.246 312 R HA 0.150 4.465 4.340 -0.042 0.000 0.199 312 R C -0.145 175.667 176.300 -0.814 0.000 0.984 312 R CA 0.287 56.084 56.100 -0.504 0.000 1.015 312 R CB -0.542 29.456 30.300 -0.502 0.000 0.930 312 R HN 0.501 nan 8.270 nan 0.000 0.475 313 H N 0.455 119.228 119.070 -0.495 0.000 2.953 313 H HA 0.262 4.792 4.556 -0.043 0.000 0.290 313 H C -0.534 174.570 175.328 -0.374 0.000 1.113 313 H CA -0.708 55.053 56.048 -0.477 0.000 1.454 313 H CB 0.929 30.244 29.762 -0.745 0.000 1.525 313 H HN -0.385 nan 8.280 nan 0.000 0.505 314 K N 3.936 124.127 120.400 -0.349 0.000 2.412 314 K HA 0.131 4.425 4.320 -0.042 0.000 0.281 314 K C -2.320 174.202 176.600 -0.131 0.000 1.027 314 K CA -1.791 54.181 56.287 -0.524 0.000 0.989 314 K CB 0.340 32.097 32.500 -1.238 0.000 0.935 314 K HN 0.454 nan 8.250 nan 0.000 0.475 315 P HA 0.036 nan 4.420 nan 0.000 0.272 315 P C 0.487 178.030 177.300 0.406 0.000 1.223 315 P CA -0.102 63.127 63.100 0.215 0.000 0.784 315 P CB 0.457 32.268 31.700 0.185 0.000 0.923 316 T N -1.421 113.308 114.554 0.291 0.000 3.081 316 T HA 0.148 4.473 4.350 -0.042 0.000 0.255 316 T C 0.562 175.391 174.700 0.215 0.000 1.113 316 T CA 0.559 62.825 62.100 0.276 0.000 1.082 316 T CB 0.014 69.006 68.868 0.207 0.000 0.939 316 T HN 0.358 nan 8.240 nan 0.000 0.506 317 K N 0.224 120.745 120.400 0.200 0.000 2.508 317 K HA 0.677 4.972 4.320 -0.042 0.000 0.260 317 K C -1.874 174.792 176.600 0.109 0.000 0.949 317 K CA -0.905 55.434 56.287 0.087 0.000 0.834 317 K CB 3.184 35.654 32.500 -0.050 0.000 1.365 317 K HN -0.116 nan 8.250 nan 0.000 0.437 318 V N 2.958 122.871 119.914 -0.003 0.000 2.540 318 V HA 0.400 4.495 4.120 -0.042 0.000 0.302 318 V C -0.478 175.461 176.094 -0.258 0.000 1.035 318 V CA -0.958 61.321 62.300 -0.035 0.000 0.873 318 V CB 1.525 33.320 31.823 -0.047 0.000 0.992 318 V HN 0.547 nan 8.190 nan 0.000 0.428 319 L N 3.917 124.941 121.223 -0.331 0.000 2.326 319 L HA 0.485 4.799 4.340 -0.042 0.000 0.278 319 L C 0.955 177.564 176.870 -0.435 0.000 1.092 319 L CA -0.118 54.387 54.840 -0.559 0.000 0.810 319 L CB 1.614 43.157 42.059 -0.859 0.000 1.153 319 L HN 0.846 nan 8.230 nan 0.000 0.439 320 S N 2.393 117.759 115.700 -0.557 0.000 2.608 320 S HA 0.230 4.675 4.470 -0.042 0.000 0.261 320 S C -1.919 172.452 174.600 -0.382 0.000 1.314 320 S CA -1.033 56.655 58.200 -0.855 0.000 0.992 320 S CB 0.692 62.783 63.200 -1.849 0.000 0.935 320 S HN 0.453 nan 8.310 nan 0.000 0.564 321 P HA 0.013 nan 4.420 nan 0.000 0.231 321 P C 0.757 178.038 177.300 -0.032 0.000 1.158 321 P CA 0.749 63.820 63.100 -0.048 0.000 0.763 321 P CB -0.151 31.561 31.700 0.021 0.000 0.805 322 E N -1.253 118.815 120.200 -0.220 0.000 2.171 322 E HA -0.223 4.102 4.350 -0.042 0.000 0.197 322 E C 0.964 177.430 176.600 -0.224 0.000 0.997 322 E CA 1.254 57.485 56.400 -0.282 0.000 0.810 322 E CB -0.593 28.900 29.700 -0.345 0.000 0.738 322 E HN 0.455 nan 8.360 nan 0.000 0.467 323 Y N -0.818 119.476 120.300 -0.010 0.000 2.511 323 Y HA 0.185 4.708 4.550 -0.046 0.000 0.279 323 Y C 0.262 176.389 175.900 0.379 0.000 1.157 323 Y CA 0.074 58.268 58.100 0.156 0.000 1.300 323 Y CB 0.742 39.153 38.460 -0.083 0.000 1.052 323 Y HN -0.051 nan 8.280 nan 0.000 0.529 324 L N 0.077 121.504 121.223 0.339 0.000 2.628 324 L HA 0.225 4.540 4.340 -0.042 0.000 0.258 324 L C -1.510 175.469 176.870 0.183 0.000 1.027 324 L CA -0.784 54.208 54.840 0.253 0.000 0.910 324 L CB 0.649 42.866 42.059 0.264 0.000 1.157 324 L HN 0.131 nan 8.230 nan 0.000 0.452 325 W N 3.470 124.686 121.300 -0.141 0.000 2.799 325 W HA 0.509 5.134 4.660 -0.059 0.000 0.349 325 W C -1.099 175.313 176.519 -0.177 0.000 1.100 325 W CA -0.528 56.722 57.345 -0.157 0.000 1.174 325 W CB 2.319 31.657 29.460 -0.202 0.000 1.427 325 W HN 0.416 nan 8.180 nan 0.000 0.547 326 D N 3.053 122.907 120.400 -0.910 0.000 2.389 326 D HA 0.072 4.687 4.640 -0.042 0.000 0.256 326 D C 0.587 176.573 176.300 -0.524 0.000 1.239 326 D CA -0.098 53.564 54.000 -0.564 0.000 0.925 326 D CB 1.508 42.017 40.800 -0.485 0.000 1.145 326 D HN 0.510 nan 8.370 nan 0.000 0.542 327 Q N 2.384 122.103 119.800 -0.134 0.000 2.172 327 Q HA -0.172 4.142 4.340 -0.042 0.000 0.200 327 Q C 1.599 177.617 176.000 0.029 0.000 0.964 327 Q CA 1.157 57.015 55.803 0.092 0.000 0.855 327 Q CB 0.363 29.185 28.738 0.140 0.000 0.918 327 Q HN 0.607 nan 8.270 nan 0.000 0.444 328 Q N -0.054 119.724 119.800 -0.037 0.000 2.084 328 Q HA -0.189 4.126 4.340 -0.042 0.000 0.202 328 Q C 1.929 177.904 176.000 -0.041 0.000 0.978 328 Q CA 1.325 57.114 55.803 -0.023 0.000 0.844 328 Q CB -0.031 28.684 28.738 -0.038 0.000 0.898 328 Q HN 0.410 nan 8.270 nan 0.000 0.426 329 L N -0.476 120.682 121.223 -0.109 0.000 2.209 329 L HA 0.082 4.397 4.340 -0.042 0.000 0.207 329 L C 1.296 178.098 176.870 -0.112 0.000 1.094 329 L CA 1.257 56.023 54.840 -0.122 0.000 0.790 329 L CB 0.337 42.288 42.059 -0.181 0.000 0.932 329 L HN 0.296 nan 8.230 nan 0.000 0.447 330 L N -1.986 119.156 121.223 -0.135 0.000 3.086 330 L HA 0.472 4.787 4.340 -0.042 0.000 0.274 330 L C 1.136 178.175 176.870 0.282 0.000 1.184 330 L CA 0.135 54.953 54.840 -0.037 0.000 1.002 330 L CB 0.170 41.987 42.059 -0.403 0.000 1.383 330 L HN 0.275 nan 8.230 nan 0.000 0.582 331 G N 0.703 109.672 108.800 0.282 0.000 2.528 331 G HA2 -0.337 3.598 3.960 -0.042 0.000 0.262 331 G HA3 -0.337 3.598 3.960 -0.042 0.000 0.262 331 G C -1.054 174.194 174.900 0.580 0.000 1.200 331 G CA 0.187 45.509 45.100 0.370 0.000 0.951 331 G HN 0.172 nan 8.290 nan 0.000 0.566 332 W N 2.831 124.267 121.300 0.227 0.000 2.330 332 W HA 0.571 5.202 4.660 -0.048 0.000 0.286 332 W C -2.225 174.304 176.519 0.017 0.000 1.019 332 W CA -2.179 55.209 57.345 0.072 0.000 1.485 332 W CB -0.272 29.201 29.460 0.021 0.000 1.457 332 W HN 0.592 nan 8.180 nan 0.000 0.359 333 P HA 0.261 nan 4.420 nan 0.000 0.272 333 P C 0.844 178.243 177.300 0.166 0.000 1.223 333 P CA 0.204 63.441 63.100 0.229 0.000 0.784 333 P CB 0.888 32.737 31.700 0.249 0.000 0.923 334 A N 1.675 124.544 122.820 0.083 0.000 2.024 334 A HA -0.156 4.138 4.320 -0.042 0.000 0.220 334 A C 2.054 179.650 177.584 0.021 0.000 1.164 334 A CA 1.724 53.772 52.037 0.018 0.000 0.643 334 A CB -1.323 17.673 19.000 -0.007 0.000 0.806 334 A HN 0.443 nan 8.150 nan 0.000 0.451 335 V N -0.232 119.703 119.914 0.035 0.000 2.759 335 V HA 0.010 4.104 4.120 -0.042 0.000 0.256 335 V C 0.697 176.807 176.094 0.028 0.000 1.080 335 V CA 0.967 63.259 62.300 -0.013 0.000 1.101 335 V CB -0.377 31.454 31.823 0.014 0.000 0.698 335 V HN 0.455 nan 8.190 nan 0.000 0.477 336 L N 0.885 122.131 121.223 0.039 0.000 2.259 336 L HA 0.402 4.717 4.340 -0.042 0.000 0.288 336 L C 1.351 178.340 176.870 0.198 0.000 1.051 336 L CA -0.159 54.693 54.840 0.020 0.000 0.824 336 L CB 0.950 42.805 42.059 -0.339 0.000 1.206 336 L HN 0.121 nan 8.230 nan 0.000 0.429 337 R N 1.616 122.204 120.500 0.147 0.000 2.200 337 R HA 0.105 4.420 4.340 -0.042 0.000 0.208 337 R C -0.025 176.405 176.300 0.217 0.000 1.033 337 R CA 0.709 56.902 56.100 0.155 0.000 1.000 337 R CB 0.256 30.596 30.300 0.067 0.000 0.906 337 R HN 0.508 nan 8.270 nan 0.000 0.462 338 K N 0.687 121.151 120.400 0.107 0.000 2.469 338 K HA 0.412 4.707 4.320 -0.042 0.000 0.254 338 K C -1.198 175.241 176.600 -0.268 0.000 0.939 338 K CA -0.584 55.705 56.287 0.004 0.000 0.812 338 K CB 2.568 35.050 32.500 -0.030 0.000 1.301 338 K HN -0.121 nan 8.250 nan 0.000 0.433 339 L N 3.626 124.585 121.223 -0.438 0.000 2.294 339 L HA 0.452 4.767 4.340 -0.042 0.000 0.283 339 L C 0.918 177.610 176.870 -0.297 0.000 1.015 339 L CA -0.480 54.046 54.840 -0.523 0.000 0.831 339 L CB 1.188 42.773 42.059 -0.789 0.000 1.217 339 L HN 0.553 nan 8.230 nan 0.000 0.420 340 R N 2.576 122.942 120.500 -0.224 0.000 2.123 340 R HA 0.216 4.531 4.340 -0.042 0.000 0.209 340 R C -0.156 176.166 176.300 0.037 0.000 1.078 340 R CA 0.681 56.701 56.100 -0.134 0.000 1.028 340 R CB 0.590 30.729 30.300 -0.269 0.000 0.939 340 R HN 0.379 nan 8.270 nan 0.000 0.463 341 F N 1.892 121.740 119.950 -0.170 0.000 2.617 341 F HA 0.279 4.781 4.527 -0.043 0.000 0.325 341 F C -1.067 174.639 175.800 -0.157 0.000 1.179 341 F CA -0.754 57.084 58.000 -0.270 0.000 0.965 341 F CB 1.809 40.652 39.000 -0.261 0.000 1.232 341 F HN -0.123 nan 8.300 nan 0.000 0.461 342 T N 2.577 116.899 114.554 -0.387 0.000 2.900 342 T HA 0.800 5.125 4.350 -0.042 0.000 0.295 342 T C -0.259 174.212 174.700 -0.381 0.000 1.044 342 T CA -0.855 61.069 62.100 -0.293 0.000 0.995 342 T CB 1.715 70.502 68.868 -0.134 0.000 1.072 342 T HN 0.809 nan 8.240 nan 0.000 0.473 343 A N 1.818 124.450 122.820 -0.314 0.000 2.498 343 A HA 0.548 4.843 4.320 -0.042 0.000 0.239 343 A C 0.255 177.725 177.584 -0.190 0.000 1.068 343 A CA -0.507 51.359 52.037 -0.286 0.000 0.766 343 A CB -0.124 18.724 19.000 -0.253 0.000 1.003 343 A HN 0.897 nan 8.150 nan 0.000 0.497 344 V N 5.658 125.469 119.914 -0.171 0.000 2.383 344 V HA 0.247 4.341 4.120 -0.042 0.000 0.275 344 V C -1.583 174.492 176.094 -0.032 0.000 1.036 344 V CA -1.010 61.261 62.300 -0.049 0.000 0.889 344 V CB 0.646 32.512 31.823 0.072 0.000 0.985 344 V HN 0.923 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 345 P CB 0.000 31.700 31.700 -0.001 0.000 0.726