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 1zi1_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXXXERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYLGGFFG 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 0.000 175.795 175.800 -0.008 0.000 0.967 62 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 62 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 63 M N 3.380 122.859 119.600 -0.202 0.000 2.227 63 M HA 0.482 4.962 4.480 0.000 0.000 0.335 63 M C -0.364 175.526 176.300 -0.683 0.000 1.053 63 M CA -1.129 53.971 55.300 -0.333 0.000 0.973 63 M CB 2.118 34.599 32.600 -0.198 0.000 1.623 63 M HN 0.508 nan 8.290 nan 0.000 0.434 64 V N 0.927 120.564 119.914 -0.463 0.000 3.133 64 V HA 0.381 4.501 4.120 0.000 0.000 0.305 64 V C 0.526 176.466 176.094 -0.256 0.000 1.084 64 V CA -0.718 61.341 62.300 -0.403 0.000 1.089 64 V CB 1.297 33.015 31.823 -0.175 0.000 1.073 64 V HN 0.928 nan 8.190 nan 0.000 0.477 65 S N 1.978 117.565 115.700 -0.189 0.000 2.568 65 S HA 0.337 4.807 4.470 0.000 0.000 0.282 65 S C -0.131 174.428 174.600 -0.068 0.000 1.338 65 S CA -0.524 57.609 58.200 -0.112 0.000 1.045 65 S CB -0.316 62.841 63.200 -0.071 0.000 0.873 65 S HN 0.645 nan 8.310 nan 0.000 0.516 66 L N 5.176 126.373 121.223 -0.044 0.000 2.453 66 L HA 0.429 4.769 4.340 0.000 0.000 0.261 66 L C -1.412 175.459 176.870 0.002 0.000 1.179 66 L CA -1.678 53.153 54.840 -0.015 0.000 0.813 66 L CB 0.253 42.315 42.059 0.005 0.000 1.110 66 L HN 0.636 nan 8.230 nan 0.000 0.466 67 P HA 0.167 nan 4.420 nan 0.000 0.281 67 P C -1.120 176.201 177.300 0.034 0.000 1.281 67 P CA -0.906 62.205 63.100 0.018 0.000 0.811 67 P CB 0.728 32.439 31.700 0.018 0.000 1.154 68 R N 1.110 121.626 120.500 0.025 0.000 2.585 68 R HA 0.265 4.605 4.340 0.000 0.000 0.275 68 R C -0.543 175.785 176.300 0.047 0.000 1.018 68 R CA 0.463 56.578 56.100 0.026 0.000 1.072 68 R CB -0.121 30.183 30.300 0.007 0.000 0.953 68 R HN 0.458 nan 8.270 nan 0.000 0.419 69 M N 4.029 123.670 119.600 0.068 0.000 2.446 69 M HA 0.302 4.782 4.480 0.000 0.000 0.294 69 M C -1.361 174.950 176.300 0.019 0.000 1.158 69 M CA -1.095 54.282 55.300 0.128 0.000 0.899 69 M CB 2.732 35.515 32.600 0.304 0.000 1.687 69 M HN 0.284 nan 8.290 nan 0.000 0.455 70 V N 3.612 123.544 119.914 0.030 0.000 2.357 70 V HA 0.611 4.731 4.120 0.000 0.000 0.284 70 V C -1.270 174.829 176.094 0.007 0.000 1.018 70 V CA -0.466 61.776 62.300 -0.097 0.000 0.841 70 V CB 0.678 32.471 31.823 -0.049 0.000 0.991 70 V HN 0.823 nan 8.190 nan 0.000 0.437 71 Y N 3.461 123.760 120.300 -0.002 0.000 2.638 71 Y HA 0.828 5.378 4.550 0.000 0.000 0.335 71 Y C -2.906 172.991 175.900 -0.005 0.000 1.155 71 Y CA -3.141 54.957 58.100 -0.004 0.000 1.046 71 Y CB 0.261 38.721 38.460 -0.000 0.000 1.303 71 Y HN 0.405 nan 8.280 nan 0.000 0.460 72 P HA 0.057 nan 4.420 nan 0.000 0.265 72 P C -0.942 176.443 177.300 0.141 0.000 1.193 72 P CA -0.216 62.943 63.100 0.098 0.000 0.765 72 P CB 0.644 32.395 31.700 0.084 0.000 0.823 73 Q N 4.781 124.607 119.800 0.043 0.000 2.311 73 Q HA 0.117 4.457 4.340 0.000 0.000 0.272 73 Q C -1.921 174.127 176.000 0.079 0.000 1.012 73 Q CA -1.636 54.200 55.803 0.054 0.000 0.891 73 Q CB 0.302 29.041 28.738 0.002 0.000 1.201 73 Q HN 0.327 nan 8.270 nan 0.000 0.391 74 P HA 0.062 nan 4.420 nan 0.000 0.268 74 P C -1.425 175.901 177.300 0.043 0.000 1.205 74 P CA -0.019 63.124 63.100 0.072 0.000 0.771 74 P CB 0.584 32.330 31.700 0.078 0.000 0.858 75 K N 1.915 122.332 120.400 0.029 0.000 2.292 75 K HA 0.204 4.524 4.320 0.000 0.000 0.270 75 K C 1.174 177.783 176.600 0.015 0.000 1.062 75 K CA -0.446 55.852 56.287 0.018 0.000 0.916 75 K CB 0.584 33.089 32.500 0.010 0.000 1.166 75 K HN 0.041 nan 8.250 nan 0.000 0.458 76 V N 2.485 122.409 119.914 0.016 0.000 2.380 76 V HA -0.226 3.894 4.120 0.000 0.000 0.251 76 V C 1.328 177.428 176.094 0.010 0.000 1.063 76 V CA 1.679 63.988 62.300 0.015 0.000 1.055 76 V CB -0.433 31.399 31.823 0.015 0.000 0.657 76 V HN 0.668 nan 8.190 nan 0.000 0.455 77 L N -0.483 120.744 121.223 0.007 0.000 2.685 77 L HA 0.188 4.528 4.340 0.000 0.000 0.233 77 L C 0.167 177.037 176.870 -0.000 0.000 1.173 77 L CA 0.147 54.989 54.840 0.003 0.000 0.961 77 L CB -0.079 41.981 42.059 0.002 0.000 1.217 77 L HN 0.217 nan 8.230 nan 0.000 0.478 78 T N 1.755 116.309 114.554 -0.000 0.000 2.864 78 T HA 0.323 4.674 4.350 0.000 0.000 0.299 78 T C -2.315 172.381 174.700 -0.007 0.000 1.011 78 T CA -1.071 61.026 62.100 -0.005 0.000 0.975 78 T CB 1.734 70.599 68.868 -0.006 0.000 0.962 78 T HN -0.046 nan 8.240 nan 0.000 0.448 79 P HA 0.068 nan 4.420 nan 0.000 0.266 79 P C 1.082 178.369 177.300 -0.021 0.000 1.195 79 P CA -0.323 62.768 63.100 -0.015 0.000 0.768 79 P CB 0.763 32.450 31.700 -0.021 0.000 0.838 80 C N 4.197 123.487 119.300 -0.018 0.000 2.413 80 C HA -0.048 4.412 4.460 0.000 0.000 0.278 80 C C 1.069 176.030 174.990 -0.049 0.000 1.224 80 C CA 0.819 59.824 59.018 -0.022 0.000 1.732 80 C CB -0.769 26.970 27.740 -0.001 0.000 2.050 80 C HN 0.514 nan 8.230 nan 0.000 0.463 81 R N -0.033 120.424 120.500 -0.072 0.000 2.686 81 R HA 0.307 4.647 4.340 0.000 0.000 0.283 81 R C -0.024 176.209 176.300 -0.112 0.000 0.978 81 R CA -0.395 55.632 56.100 -0.122 0.000 0.897 81 R CB 1.130 31.300 30.300 -0.217 0.000 1.192 81 R HN 0.443 nan 8.270 nan 0.000 0.457 82 K N 0.600 120.936 120.400 -0.107 0.000 2.358 82 K HA 0.020 4.340 4.320 0.000 0.000 0.200 82 K C 0.289 176.831 176.600 -0.097 0.000 1.030 82 K CA 0.319 56.556 56.287 -0.082 0.000 1.097 82 K CB 0.643 33.108 32.500 -0.059 0.000 0.862 82 K HN 0.499 nan 8.250 nan 0.000 0.534 83 D N 0.292 120.602 120.400 -0.149 0.000 2.389 83 D HA -0.028 4.612 4.640 0.000 0.000 0.206 83 D C 0.727 176.895 176.300 -0.221 0.000 1.055 83 D CA 0.101 54.006 54.000 -0.158 0.000 0.856 83 D CB 0.204 40.907 40.800 -0.161 0.000 0.957 83 D HN -0.005 nan 8.370 nan 0.000 0.509 84 V N -2.465 117.255 119.914 -0.323 0.000 3.159 84 V HA 0.555 4.675 4.120 0.000 0.000 0.308 84 V C -0.932 175.035 176.094 -0.212 0.000 1.190 84 V CA -1.506 60.557 62.300 -0.393 0.000 1.037 84 V CB 2.096 33.242 31.823 -1.129 0.000 1.060 84 V HN -0.014 nan 8.190 nan 0.000 0.437 85 L N 2.982 124.195 121.223 -0.018 0.000 2.313 85 L HA 0.579 4.919 4.340 0.000 0.000 0.282 85 L C 0.828 177.811 176.870 0.190 0.000 1.092 85 L CA 0.684 55.584 54.840 0.100 0.000 0.831 85 L CB 1.488 43.663 42.059 0.194 0.000 1.159 85 L HN 0.907 nan 8.230 nan 0.000 0.442 86 V N 3.540 123.529 119.914 0.125 0.000 3.578 86 V HA 0.411 4.531 4.120 0.000 0.000 0.290 86 V C 0.116 176.282 176.094 0.119 0.000 1.376 86 V CA 0.169 62.586 62.300 0.194 0.000 1.083 86 V CB 0.294 32.198 31.823 0.134 0.000 0.911 86 V HN 0.490 nan 8.190 nan 0.000 0.433 87 V N 1.173 121.126 119.914 0.064 0.000 2.891 87 V HA 0.649 4.769 4.120 0.000 0.000 0.304 87 V C 0.162 176.210 176.094 -0.078 0.000 1.171 87 V CA 0.490 62.781 62.300 -0.015 0.000 0.943 87 V CB 2.412 34.227 31.823 -0.012 0.000 1.037 87 V HN 0.675 nan 8.190 nan 0.000 0.427 88 T N 3.755 118.156 114.554 -0.253 0.000 2.816 88 T HA 0.465 4.815 4.350 0.000 0.000 0.282 88 T C -1.939 172.498 174.700 -0.439 0.000 0.993 88 T CA -1.175 60.630 62.100 -0.492 0.000 0.994 88 T CB 1.245 69.314 68.868 -1.333 0.000 1.025 88 T HN 0.524 nan 8.240 nan 0.000 0.529 89 P HA 0.083 nan 4.420 nan 0.000 0.225 89 P C 0.333 177.689 177.300 0.094 0.000 1.148 89 P CA 0.603 63.677 63.100 -0.042 0.000 0.779 89 P CB -0.175 31.588 31.700 0.105 0.000 0.780 90 W N -1.749 119.612 121.300 0.102 0.000 3.194 90 W HA 0.508 5.168 4.660 0.000 0.000 0.408 90 W C -0.289 176.280 176.519 0.084 0.000 1.072 90 W CA -0.564 56.830 57.345 0.081 0.000 1.953 90 W CB -0.958 28.549 29.460 0.078 0.000 1.091 90 W HN -0.329 nan 8.180 nan 0.000 0.699 91 L N 0.533 121.722 121.223 -0.058 0.000 3.865 91 L HA -0.252 4.088 4.340 0.000 0.000 0.408 91 L C 0.541 177.396 176.870 -0.025 0.000 1.209 91 L CA 0.578 55.402 54.840 -0.028 0.000 0.940 91 L CB -2.158 39.935 42.059 0.057 0.000 1.971 91 L HN 0.399 nan 8.230 nan 0.000 0.899 92 A N 0.592 123.313 122.820 -0.166 0.000 2.290 92 A HA 0.787 5.107 4.320 0.000 0.000 0.310 92 A C -1.910 175.634 177.584 -0.067 0.000 1.202 92 A CA -1.298 50.721 52.037 -0.030 0.000 0.837 92 A CB 0.662 19.723 19.000 0.102 0.000 1.139 92 A HN 0.088 nan 8.150 nan 0.000 0.509 93 P HA 0.256 nan 4.420 nan 0.000 0.271 93 P C -0.771 176.508 177.300 -0.035 0.000 1.218 93 P CA 0.192 63.288 63.100 -0.008 0.000 0.780 93 P CB 0.776 32.483 31.700 0.011 0.000 0.901 94 I N 2.197 122.766 120.570 -0.001 0.000 2.330 94 I HA 0.156 4.326 4.170 0.000 0.000 0.289 94 I C 0.182 176.279 176.117 -0.033 0.000 1.001 94 I CA -1.170 60.091 61.300 -0.065 0.000 1.193 94 I CB 1.670 39.687 38.000 0.029 0.000 1.345 94 I HN -0.008 nan 8.210 nan 0.000 0.461 95 V N 6.330 126.119 119.914 -0.210 0.000 2.397 95 V HA 0.074 4.194 4.120 0.000 0.000 0.262 95 V C -0.562 175.496 176.094 -0.059 0.000 1.047 95 V CA -0.031 62.204 62.300 -0.108 0.000 1.003 95 V CB -0.775 30.853 31.823 -0.325 0.000 1.037 95 V HN 0.569 nan 8.190 nan 0.000 0.480 96 W N 1.959 123.378 121.300 0.199 0.000 2.799 96 W HA 0.582 5.243 4.660 0.000 0.000 0.349 96 W C 0.166 176.794 176.519 0.182 0.000 1.100 96 W CA -1.010 56.435 57.345 0.165 0.000 1.174 96 W CB 1.112 30.605 29.460 0.055 0.000 1.427 96 W HN 0.408 nan 8.180 nan 0.000 0.547 97 E N 0.626 121.033 120.200 0.345 0.000 2.414 97 E HA 0.373 4.723 4.350 0.000 0.000 0.263 97 E C 1.016 177.593 176.600 -0.038 0.000 1.000 97 E CA 1.898 58.329 56.400 0.052 0.000 0.914 97 E CB 0.486 30.207 29.700 0.035 0.000 0.948 97 E HN 0.669 nan 8.360 nan 0.000 0.444 98 G N 2.793 111.440 108.800 -0.256 0.000 2.232 98 G HA2 -0.333 3.627 3.960 0.000 0.000 0.226 98 G HA3 -0.333 3.627 3.960 0.000 0.000 0.226 98 G C 1.048 175.872 174.900 -0.127 0.000 0.996 98 G CA 0.770 45.764 45.100 -0.177 0.000 0.626 98 G HN 0.811 nan 8.290 nan 0.000 0.509 99 T N -1.005 113.526 114.554 -0.039 0.000 3.043 99 T HA 0.496 4.846 4.350 0.000 0.000 0.263 99 T C 0.835 175.615 174.700 0.133 0.000 1.094 99 T CA 1.191 63.351 62.100 0.100 0.000 1.127 99 T CB -0.215 68.806 68.868 0.255 0.000 0.905 99 T HN 1.337 nan 8.240 nan 0.000 0.490 100 F N 0.081 120.040 119.950 0.015 0.000 2.577 100 F HA 0.709 5.236 4.527 0.000 0.000 0.318 100 F C -0.704 175.069 175.800 -0.045 0.000 1.065 100 F CA -2.130 55.860 58.000 -0.016 0.000 0.929 100 F CB 1.020 40.011 39.000 -0.014 0.000 1.237 100 F HN -0.207 nan 8.300 nan 0.000 0.468 101 N N 2.905 121.659 118.700 0.090 0.000 2.485 101 N HA 0.148 4.888 4.740 0.000 0.000 0.243 101 N C 0.386 175.953 175.510 0.095 0.000 0.987 101 N CA -0.290 52.745 53.050 -0.026 0.000 0.940 101 N CB 1.225 39.617 38.487 -0.159 0.000 1.122 101 N HN 0.923 nan 8.380 nan 0.000 0.509 102 I N 3.331 123.987 120.570 0.144 0.000 2.454 102 I HA -0.170 4.001 4.170 0.000 0.000 0.254 102 I C 1.277 177.436 176.117 0.070 0.000 1.156 102 I CA 1.264 62.663 61.300 0.165 0.000 1.433 102 I CB 0.045 38.094 38.000 0.081 0.000 1.082 102 I HN 0.499 nan 8.210 nan 0.000 0.432 103 D N 0.333 120.742 120.400 0.015 0.000 2.117 103 D HA -0.146 4.494 4.640 0.000 0.000 0.198 103 D C 2.326 178.628 176.300 0.003 0.000 0.982 103 D CA 1.600 55.607 54.000 0.011 0.000 0.828 103 D CB -0.143 40.657 40.800 -0.000 0.000 0.967 103 D HN 0.389 nan 8.370 nan 0.000 0.464 104 I N 0.787 121.320 120.570 -0.062 0.000 2.179 104 I HA -0.230 3.940 4.170 0.000 0.000 0.242 104 I C 2.502 178.636 176.117 0.027 0.000 1.088 104 I CA 0.733 61.990 61.300 -0.072 0.000 1.357 104 I CB -0.225 37.660 38.000 -0.193 0.000 1.051 104 I HN -0.052 nan 8.210 nan 0.000 0.409 105 L N 0.333 121.600 121.223 0.074 0.000 2.046 105 L HA -0.223 4.117 4.340 0.000 0.000 0.208 105 L C 2.169 179.198 176.870 0.265 0.000 1.077 105 L CA 1.734 56.680 54.840 0.176 0.000 0.747 105 L CB -0.846 41.286 42.059 0.123 0.000 0.896 105 L HN 0.327 nan 8.230 nan 0.000 0.432 106 N N -0.634 118.180 118.700 0.191 0.000 2.104 106 N HA -0.202 4.538 4.740 0.000 0.000 0.190 106 N C 1.821 177.473 175.510 0.236 0.000 1.024 106 N CA 0.918 54.125 53.050 0.262 0.000 0.853 106 N CB 0.083 38.673 38.487 0.172 0.000 1.008 106 N HN 0.287 nan 8.380 nan 0.000 0.424 107 E N 1.194 121.472 120.200 0.130 0.000 2.031 107 E HA -0.202 4.148 4.350 0.000 0.000 0.193 107 E C 1.992 178.637 176.600 0.075 0.000 0.994 107 E CA 1.160 57.607 56.400 0.080 0.000 0.800 107 E CB -0.256 29.470 29.700 0.043 0.000 0.752 107 E HN 0.483 nan 8.360 nan 0.000 0.447 108 Q N -0.636 119.200 119.800 0.060 0.000 2.061 108 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 108 Q C 2.142 178.076 176.000 -0.111 0.000 0.984 108 Q CA 1.487 57.254 55.803 -0.060 0.000 0.846 108 Q CB -0.235 28.421 28.738 -0.136 0.000 0.902 108 Q HN 0.245 nan 8.270 nan 0.000 0.421 109 F N -0.089 119.889 119.950 0.048 0.000 2.293 109 F HA -0.044 4.483 4.527 0.000 0.000 0.297 109 F C 2.380 178.267 175.800 0.146 0.000 1.089 109 F CA 0.560 58.601 58.000 0.068 0.000 1.377 109 F CB 0.095 39.068 39.000 -0.046 0.000 1.051 109 F HN -0.083 nan 8.300 nan 0.000 0.511 110 R N 0.405 121.098 120.500 0.321 0.000 2.092 110 R HA -0.011 4.329 4.340 0.000 0.000 0.231 110 R C 2.172 178.529 176.300 0.094 0.000 1.119 110 R CA 0.835 57.041 56.100 0.176 0.000 0.970 110 R CB -1.086 29.243 30.300 0.048 0.000 0.864 110 R HN 0.335 nan 8.270 nan 0.000 0.440 111 L N 1.069 122.327 121.223 0.059 0.000 2.353 111 L HA -0.143 4.197 4.340 0.000 0.000 0.220 111 L C 1.512 178.394 176.870 0.020 0.000 1.133 111 L CA 0.980 55.831 54.840 0.017 0.000 0.798 111 L CB -0.154 41.893 42.059 -0.020 0.000 0.922 111 L HN 0.060 nan 8.230 nan 0.000 0.445 112 Q N -0.676 119.148 119.800 0.040 0.000 2.282 112 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 112 Q C 0.114 176.169 176.000 0.093 0.000 0.878 112 Q CA -0.071 55.761 55.803 0.048 0.000 0.944 112 Q CB -0.053 28.694 28.738 0.016 0.000 1.100 112 Q HN 0.467 nan 8.270 nan 0.000 0.509 113 N N 1.328 120.093 118.700 0.108 0.000 2.714 113 N HA -0.144 4.596 4.740 0.000 0.000 0.253 113 N C -1.015 174.586 175.510 0.151 0.000 1.024 113 N CA 0.144 53.261 53.050 0.113 0.000 0.726 113 N CB -0.304 38.229 38.487 0.077 0.000 0.908 113 N HN 0.072 nan 8.380 nan 0.000 0.542 114 T N 1.471 116.161 114.554 0.226 0.000 2.916 114 T HA 0.130 4.480 4.350 0.000 0.000 0.303 114 T C 0.308 175.136 174.700 0.213 0.000 1.025 114 T CA 0.332 62.593 62.100 0.270 0.000 1.142 114 T CB 1.201 70.309 68.868 0.400 0.000 0.947 114 T HN 0.148 nan 8.240 nan 0.000 0.544 115 T N 3.998 118.670 114.554 0.197 0.000 2.792 115 T HA 0.562 4.912 4.350 0.000 0.000 0.280 115 T C -0.247 174.564 174.700 0.184 0.000 0.990 115 T CA -0.528 61.668 62.100 0.159 0.000 0.960 115 T CB 0.557 69.514 68.868 0.148 0.000 0.939 115 T HN 0.304 nan 8.240 nan 0.000 0.439 116 I N 2.469 123.116 120.570 0.130 0.000 2.378 116 I HA 0.552 4.722 4.170 0.000 0.000 0.291 116 I C 0.823 177.046 176.117 0.175 0.000 0.992 116 I CA -0.354 61.035 61.300 0.147 0.000 1.154 116 I CB 1.649 39.658 38.000 0.014 0.000 1.315 116 I HN 0.707 nan 8.210 nan 0.000 0.448 117 G N 5.713 114.639 108.800 0.209 0.000 2.348 117 G HA2 0.606 4.566 3.960 0.000 0.000 0.312 117 G HA3 0.606 4.566 3.960 0.000 0.000 0.312 117 G C -1.364 173.656 174.900 0.199 0.000 1.126 117 G CA -0.377 44.880 45.100 0.261 0.000 0.865 117 G HN 0.449 nan 8.290 nan 0.000 0.474 118 L N 2.733 124.069 121.223 0.188 0.000 2.343 118 L HA 0.637 4.978 4.340 0.000 0.000 0.278 118 L C 0.466 177.473 176.870 0.229 0.000 0.996 118 L CA -0.529 54.374 54.840 0.106 0.000 0.831 118 L CB 1.761 43.768 42.059 -0.087 0.000 1.232 118 L HN 0.608 nan 8.230 nan 0.000 0.413 119 T N 2.755 117.403 114.554 0.157 0.000 2.824 119 T HA 0.812 5.162 4.350 0.000 0.000 0.280 119 T C -0.343 174.455 174.700 0.163 0.000 0.995 119 T CA -0.445 61.801 62.100 0.242 0.000 1.009 119 T CB 1.477 70.481 68.868 0.227 0.000 0.955 119 T HN 0.795 nan 8.240 nan 0.000 0.452 120 V N -0.114 119.894 119.914 0.157 0.000 2.971 120 V HA 0.821 4.941 4.120 0.000 0.000 0.309 120 V C -1.608 174.526 176.094 0.066 0.000 1.130 120 V CA -1.397 60.931 62.300 0.046 0.000 0.964 120 V CB 1.583 33.239 31.823 -0.280 0.000 1.029 120 V HN 0.809 nan 8.190 nan 0.000 0.427 121 F N 2.493 122.426 119.950 -0.028 0.000 2.426 121 F HA 0.865 5.392 4.527 0.000 0.000 0.348 121 F C 0.595 176.375 175.800 -0.033 0.000 1.124 121 F CA -0.405 57.610 58.000 0.025 0.000 1.008 121 F CB 2.073 41.050 39.000 -0.040 0.000 1.139 121 F HN 0.913 nan 8.300 nan 0.000 0.452 122 A N 5.295 128.196 122.820 0.134 0.000 2.483 122 A HA 0.761 5.081 4.320 0.000 0.000 0.308 122 A C -1.025 176.672 177.584 0.188 0.000 1.291 122 A CA -0.380 51.746 52.037 0.148 0.000 0.774 122 A CB -0.189 18.873 19.000 0.102 0.000 1.134 122 A HN 0.532 nan 8.150 nan 0.000 0.471 123 I N 1.641 122.360 120.570 0.249 0.000 2.562 123 I HA 0.571 4.742 4.170 0.000 0.000 0.301 123 I C 0.721 176.985 176.117 0.245 0.000 1.003 123 I CA -0.149 61.284 61.300 0.222 0.000 1.127 123 I CB 1.762 39.883 38.000 0.201 0.000 1.304 123 I HN 0.854 nan 8.210 nan 0.000 0.446 124 K N 4.220 124.709 120.400 0.149 0.000 1.779 124 K HA -0.344 3.976 4.320 0.000 0.000 0.128 124 K C 1.148 177.788 176.600 0.067 0.000 1.288 124 K CA 2.590 58.934 56.287 0.095 0.000 0.398 124 K CB -0.757 31.796 32.500 0.088 0.000 0.609 124 K HN 0.732 nan 8.250 nan 0.000 0.874 125 K N -0.227 120.169 120.400 -0.007 0.000 2.360 125 K HA -0.151 4.169 4.320 0.000 0.000 0.201 125 K C 1.936 178.495 176.600 -0.069 0.000 1.046 125 K CA 1.928 58.159 56.287 -0.092 0.000 0.945 125 K CB -0.306 32.088 32.500 -0.177 0.000 0.750 125 K HN 0.454 nan 8.250 nan 0.000 0.464 126 Y N 1.853 122.261 120.300 0.180 0.000 2.571 126 Y HA -0.090 4.460 4.550 0.000 0.000 0.294 126 Y C 2.283 178.335 175.900 0.252 0.000 1.141 126 Y CA 0.540 58.842 58.100 0.337 0.000 1.308 126 Y CB -0.189 38.405 38.460 0.224 0.000 1.002 126 Y HN 0.038 nan 8.280 nan 0.000 0.551 127 V N -2.779 117.268 119.914 0.221 0.000 2.913 127 V HA -0.148 3.972 4.120 0.000 0.000 0.260 127 V C 2.155 178.285 176.094 0.060 0.000 1.098 127 V CA 1.412 63.788 62.300 0.128 0.000 1.121 127 V CB -1.286 30.578 31.823 0.068 0.000 0.714 127 V HN 0.269 nan 8.190 nan 0.000 0.487 128 A N -0.424 122.370 122.820 -0.043 0.000 2.168 128 A HA 0.141 4.461 4.320 0.000 0.000 0.215 128 A C 1.738 179.172 177.584 -0.252 0.000 1.152 128 A CA 1.263 53.177 52.037 -0.205 0.000 0.716 128 A CB -0.769 18.009 19.000 -0.370 0.000 0.794 128 A HN 0.592 nan 8.150 nan 0.000 0.465 129 F N -0.785 119.209 119.950 0.074 0.000 2.754 129 F HA 0.214 4.741 4.527 0.000 0.000 0.297 129 F C 1.721 177.592 175.800 0.117 0.000 1.122 129 F CA 0.046 58.105 58.000 0.098 0.000 1.400 129 F CB -0.228 38.846 39.000 0.124 0.000 1.117 129 F HN 0.087 nan 8.300 nan 0.000 0.587 130 L N 0.183 121.542 121.223 0.226 0.000 2.042 130 L HA -0.269 4.071 4.340 0.000 0.000 0.210 130 L C 2.615 179.596 176.870 0.185 0.000 1.076 130 L CA 1.584 56.532 54.840 0.180 0.000 0.749 130 L CB -0.539 41.572 42.059 0.087 0.000 0.893 130 L HN 0.093 nan 8.230 nan 0.000 0.432 131 K N 0.216 120.685 120.400 0.115 0.000 2.001 131 K HA -0.267 4.053 4.320 0.000 0.000 0.214 131 K C 2.147 178.817 176.600 0.117 0.000 1.050 131 K CA 1.833 58.169 56.287 0.082 0.000 0.934 131 K CB -0.245 32.281 32.500 0.043 0.000 0.718 131 K HN 0.060 nan 8.250 nan 0.000 0.443 132 L N 0.677 121.991 121.223 0.153 0.000 2.046 132 L HA -0.102 4.238 4.340 0.000 0.000 0.208 132 L C 2.049 179.052 176.870 0.221 0.000 1.077 132 L CA 1.545 56.486 54.840 0.168 0.000 0.747 132 L CB -0.703 41.462 42.059 0.178 0.000 0.896 132 L HN 0.285 nan 8.230 nan 0.000 0.432 133 F N -0.292 119.750 119.950 0.154 0.000 2.069 133 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 133 F C 2.084 177.992 175.800 0.179 0.000 1.113 133 F CA 2.108 60.230 58.000 0.203 0.000 1.214 133 F CB -0.328 38.773 39.000 0.169 0.000 0.978 133 F HN 0.043 nan 8.300 nan 0.000 0.474 134 L N -0.033 121.297 121.223 0.178 0.000 2.056 134 L HA -0.183 4.157 4.340 0.000 0.000 0.207 134 L C 2.403 179.211 176.870 -0.104 0.000 1.078 134 L CA 1.607 56.390 54.840 -0.096 0.000 0.749 134 L CB -0.839 41.135 42.059 -0.142 0.000 0.901 134 L HN 0.200 nan 8.230 nan 0.000 0.433 135 E N -0.188 120.004 120.200 -0.012 0.000 2.077 135 E HA -0.213 4.137 4.350 0.000 0.000 0.193 135 E C 2.150 178.757 176.600 0.012 0.000 0.989 135 E CA 1.947 58.347 56.400 -0.000 0.000 0.800 135 E CB -0.163 29.555 29.700 0.030 0.000 0.746 135 E HN 0.608 nan 8.360 nan 0.000 0.452 136 T N -0.998 113.596 114.554 0.068 0.000 2.904 136 T HA 0.077 4.427 4.350 0.000 0.000 0.267 136 T C 2.082 176.819 174.700 0.062 0.000 1.059 136 T CA 0.769 62.967 62.100 0.163 0.000 1.137 136 T CB -0.057 68.999 68.868 0.313 0.000 0.879 136 T HN 0.142 nan 8.240 nan 0.000 0.467 137 A N 1.900 124.631 122.820 -0.150 0.000 1.933 137 A HA -0.069 4.252 4.320 0.000 0.000 0.218 137 A C 2.428 179.894 177.584 -0.197 0.000 1.175 137 A CA 1.250 52.956 52.037 -0.552 0.000 0.628 137 A CB -0.527 18.172 19.000 -0.501 0.000 0.814 137 A HN 0.406 nan 8.150 nan 0.000 0.444 138 E N -0.283 119.879 120.200 -0.063 0.000 2.204 138 E HA -0.178 4.172 4.350 0.000 0.000 0.195 138 E C 1.881 178.424 176.600 -0.095 0.000 0.990 138 E CA 1.380 57.770 56.400 -0.016 0.000 0.821 138 E CB -0.142 29.554 29.700 -0.006 0.000 0.750 138 E HN 0.765 nan 8.360 nan 0.000 0.477 139 K N -0.630 119.668 120.400 -0.169 0.000 2.262 139 K HA -0.048 4.272 4.320 0.000 0.000 0.200 139 K C 1.020 177.314 176.600 -0.510 0.000 1.049 139 K CA 0.779 56.858 56.287 -0.346 0.000 0.979 139 K CB 0.186 32.409 32.500 -0.461 0.000 0.773 139 K HN 0.141 nan 8.250 nan 0.000 0.474 140 H N -2.418 116.599 119.070 -0.088 0.000 3.255 140 H HA 0.151 4.707 4.556 0.000 0.000 0.256 140 H C -0.907 174.279 175.328 -0.236 0.000 1.049 140 H CA -0.514 55.476 56.048 -0.096 0.000 1.202 140 H CB 0.600 30.382 29.762 0.033 0.000 1.497 140 H HN -0.028 nan 8.280 nan 0.000 0.503 141 F N 2.934 122.598 119.950 -0.476 0.000 2.371 141 F HA 0.219 4.746 4.527 0.000 0.000 0.363 141 F C 0.197 175.797 175.800 -0.333 0.000 1.122 141 F CA -0.967 56.700 58.000 -0.555 0.000 1.129 141 F CB 0.439 38.892 39.000 -0.912 0.000 1.173 141 F HN 0.059 nan 8.300 nan 0.000 0.489 142 M N 4.848 123.947 119.600 -0.834 0.000 2.393 142 M HA -0.187 4.293 4.480 0.000 0.000 0.201 142 M C -0.513 175.667 176.300 -0.201 0.000 0.403 142 M CA 0.336 55.264 55.300 -0.621 0.000 0.471 142 M CB -2.867 29.192 32.600 -0.903 0.000 1.669 142 M HN 0.159 nan 8.290 nan 0.000 0.864 143 V N 0.420 120.256 119.914 -0.131 0.000 2.540 143 V HA 0.370 4.491 4.120 0.000 0.000 0.297 143 V C 1.690 177.766 176.094 -0.030 0.000 1.024 143 V CA 1.541 63.806 62.300 -0.059 0.000 1.105 143 V CB 0.720 32.516 31.823 -0.045 0.000 0.938 143 V HN 0.946 nan 8.190 nan 0.000 0.482 144 G N 3.771 112.519 108.800 -0.087 0.000 2.238 144 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 144 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 144 G C -0.054 174.635 174.900 -0.351 0.000 0.996 144 G CA 0.098 45.076 45.100 -0.204 0.000 0.632 144 G HN 0.788 nan 8.290 nan 0.000 0.503 145 H N 0.050 119.064 119.070 -0.093 0.000 2.615 145 H HA 0.749 5.305 4.556 0.000 0.000 0.346 145 H C 0.582 175.861 175.328 -0.082 0.000 1.200 145 H CA -0.745 55.253 56.048 -0.082 0.000 1.264 145 H CB 0.682 30.368 29.762 -0.126 0.000 1.699 145 H HN 0.198 nan 8.280 nan 0.000 0.567 146 R N 0.968 121.519 120.500 0.084 0.000 2.347 146 R HA 0.350 4.690 4.340 0.000 0.000 0.304 146 R C -0.989 175.315 176.300 0.008 0.000 1.072 146 R CA -0.264 55.853 56.100 0.029 0.000 0.980 146 R CB 0.452 30.782 30.300 0.051 0.000 0.986 146 R HN 0.184 nan 8.270 nan 0.000 0.448 147 V N 2.979 122.860 119.914 -0.054 0.000 2.656 147 V HA 0.224 4.345 4.120 0.000 0.000 0.307 147 V C -0.735 175.268 176.094 -0.152 0.000 1.051 147 V CA -0.776 61.455 62.300 -0.116 0.000 0.893 147 V CB 1.857 33.535 31.823 -0.241 0.000 0.999 147 V HN 0.785 nan 8.190 nan 0.000 0.426 148 H N 3.606 122.536 119.070 -0.233 0.000 2.800 148 H HA 0.532 5.088 4.556 0.000 0.000 0.322 148 H C -1.437 173.638 175.328 -0.422 0.000 0.979 148 H CA -0.591 55.272 56.048 -0.309 0.000 1.277 148 H CB 0.905 30.530 29.762 -0.228 0.000 1.484 148 H HN 0.630 nan 8.280 nan 0.000 0.512 149 Y N 3.847 124.139 120.300 -0.014 0.000 2.304 149 Y HA 0.144 4.695 4.550 0.000 0.000 0.328 149 Y C -0.676 175.069 175.900 -0.258 0.000 1.123 149 Y CA -0.352 57.716 58.100 -0.054 0.000 1.218 149 Y CB 0.683 39.152 38.460 0.015 0.000 1.207 149 Y HN 0.568 nan 8.280 nan 0.000 0.495 150 Y N 1.618 122.033 120.300 0.193 0.000 2.376 150 Y HA 0.456 5.006 4.550 -0.000 0.000 0.326 150 Y C -0.749 175.074 175.900 -0.129 0.000 0.970 150 Y CA -1.091 56.990 58.100 -0.031 0.000 1.248 150 Y CB 1.201 39.694 38.460 0.055 0.000 1.117 150 Y HN 0.248 nan 8.280 nan 0.000 0.476 151 V N 5.277 125.115 119.914 -0.127 0.000 2.333 151 V HA 0.291 4.411 4.120 0.000 0.000 0.274 151 V C -0.561 175.324 176.094 -0.348 0.000 1.028 151 V CA -0.792 61.418 62.300 -0.151 0.000 0.851 151 V CB 0.083 31.857 31.823 -0.083 0.000 1.000 151 V HN 0.456 nan 8.190 nan 0.000 0.456 152 F N 3.416 123.165 119.950 -0.336 0.000 2.404 152 F HA 0.626 5.153 4.527 0.000 0.000 0.358 152 F C 0.624 176.294 175.800 -0.216 0.000 1.120 152 F CA 0.053 57.809 58.000 -0.407 0.000 1.144 152 F CB 1.696 40.084 39.000 -1.019 0.000 1.133 152 F HN 0.457 nan 8.300 nan 0.000 0.495 153 T N 1.145 115.716 114.554 0.027 0.000 2.843 153 T HA 0.228 4.578 4.350 0.000 0.000 0.302 153 T C -0.062 174.677 174.700 0.065 0.000 1.232 153 T CA -0.737 61.400 62.100 0.061 0.000 1.009 153 T CB 1.269 70.156 68.868 0.031 0.000 1.254 153 T HN 0.618 nan 8.240 nan 0.000 0.504 154 D N 1.292 121.738 120.400 0.077 0.000 2.349 154 D HA 0.088 4.728 4.640 0.000 0.000 0.214 154 D C 0.297 176.623 176.300 0.044 0.000 1.063 154 D CA 0.155 54.193 54.000 0.064 0.000 0.847 154 D CB 0.333 41.178 40.800 0.075 0.000 0.933 154 D HN 0.562 nan 8.370 nan 0.000 0.513 155 Q N 0.894 120.717 119.800 0.038 0.000 3.075 155 Q HA 0.199 4.539 4.340 0.000 0.000 0.318 155 Q C -1.979 174.029 176.000 0.012 0.000 0.907 155 Q CA -1.477 54.341 55.803 0.025 0.000 0.882 155 Q CB 1.996 30.751 28.738 0.029 0.000 1.386 155 Q HN 0.030 nan 8.270 nan 0.000 0.408 156 P HA -0.251 nan 4.420 nan 0.000 0.216 156 P C 0.900 178.195 177.300 -0.009 0.000 1.150 156 P CA 1.446 64.541 63.100 -0.009 0.000 0.843 156 P CB 0.375 32.066 31.700 -0.014 0.000 0.787 157 A N -0.116 122.702 122.820 -0.004 0.000 2.168 157 A HA 0.198 4.518 4.320 0.000 0.000 0.215 157 A C 2.266 179.847 177.584 -0.005 0.000 1.152 157 A CA 1.259 53.292 52.037 -0.006 0.000 0.716 157 A CB -1.016 17.982 19.000 -0.004 0.000 0.794 157 A HN 0.257 nan 8.150 nan 0.000 0.465 158 A N -0.602 122.217 122.820 -0.002 0.000 2.238 158 A HA 0.420 4.740 4.320 0.000 0.000 0.210 158 A C 0.744 178.327 177.584 -0.001 0.000 1.179 158 A CA 0.036 52.072 52.037 -0.001 0.000 0.827 158 A CB -0.268 18.734 19.000 0.004 0.000 0.856 158 A HN 0.201 nan 8.150 nan 0.000 0.488 159 V N 3.579 123.490 119.914 -0.004 0.000 2.529 159 V HA 0.127 4.247 4.120 0.000 0.000 0.292 159 V C -1.685 174.403 176.094 -0.010 0.000 1.028 159 V CA -1.130 61.166 62.300 -0.007 0.000 1.074 159 V CB 0.337 32.149 31.823 -0.018 0.000 0.958 159 V HN 0.436 nan 8.190 nan 0.000 0.481 160 P HA 0.197 nan 4.420 nan 0.000 0.275 160 P C -0.633 176.656 177.300 -0.018 0.000 1.228 160 P CA -0.666 62.428 63.100 -0.010 0.000 0.786 160 P CB 0.548 32.246 31.700 -0.002 0.000 0.927 161 R N 1.313 121.803 120.500 -0.017 0.000 2.325 161 R HA 0.418 4.758 4.340 0.000 0.000 0.323 161 R C -0.564 175.723 176.300 -0.022 0.000 1.177 161 R CA -0.715 55.373 56.100 -0.020 0.000 1.018 161 R CB -0.363 29.928 30.300 -0.016 0.000 1.070 161 R HN 0.116 nan 8.270 nan 0.000 0.495 162 V N 3.094 122.987 119.914 -0.034 0.000 2.481 162 V HA 0.178 4.298 4.120 0.000 0.000 0.286 162 V C 0.461 176.536 176.094 -0.033 0.000 1.042 162 V CA -0.636 61.641 62.300 -0.038 0.000 0.928 162 V CB 1.890 33.673 31.823 -0.067 0.000 0.986 162 V HN 0.739 nan 8.190 nan 0.000 0.462 163 T N 6.910 121.451 114.554 -0.022 0.000 2.779 163 T HA 0.480 4.830 4.350 0.000 0.000 0.296 163 T C -0.160 174.536 174.700 -0.007 0.000 0.938 163 T CA 0.013 62.105 62.100 -0.013 0.000 1.119 163 T CB -0.009 68.853 68.868 -0.010 0.000 0.891 163 T HN 0.338 nan 8.240 nan 0.000 0.526 164 L N 2.366 123.593 121.223 0.006 0.000 2.331 164 L HA 0.655 4.995 4.340 0.000 0.000 0.275 164 L C 1.201 178.083 176.870 0.020 0.000 1.022 164 L CA -1.224 53.636 54.840 0.034 0.000 0.812 164 L CB 1.252 43.353 42.059 0.069 0.000 1.257 164 L HN 0.691 nan 8.230 nan 0.000 0.435 165 G N 0.053 108.867 108.800 0.023 0.000 2.634 165 G HA2 0.216 4.176 3.960 0.000 0.000 0.255 165 G HA3 0.216 4.176 3.960 0.000 0.000 0.255 165 G C -0.070 174.827 174.900 -0.004 0.000 1.205 165 G CA -0.238 44.862 45.100 0.001 0.000 0.884 165 G HN 0.516 nan 8.290 nan 0.000 0.549 166 T N -1.049 113.496 114.554 -0.015 0.000 2.940 166 T HA 0.387 4.737 4.350 0.000 0.000 0.309 166 T C 1.613 176.297 174.700 -0.026 0.000 1.056 166 T CA 1.780 63.867 62.100 -0.020 0.000 1.137 166 T CB -0.013 68.842 68.868 -0.022 0.000 0.976 166 T HN 2.039 nan 8.240 nan 0.000 0.547 167 G N 3.801 112.583 108.800 -0.030 0.000 2.148 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 167 G C 0.048 174.920 174.900 -0.047 0.000 0.981 167 G CA 0.338 45.416 45.100 -0.036 0.000 0.670 167 G HN 0.859 nan 8.290 nan 0.000 0.528 168 R N 0.061 120.535 120.500 -0.043 0.000 2.561 168 R HA 0.631 4.971 4.340 0.000 0.000 0.297 168 R C 0.039 176.314 176.300 -0.042 0.000 0.969 168 R CA -0.636 55.436 56.100 -0.047 0.000 0.879 168 R CB 1.580 31.889 30.300 0.014 0.000 1.178 168 R HN 0.573 nan 8.270 nan 0.000 0.445 169 Q N 2.777 122.513 119.800 -0.106 0.000 2.495 169 Q HA 0.674 5.014 4.340 0.000 0.000 0.287 169 Q C -1.570 174.415 176.000 -0.024 0.000 1.078 169 Q CA -1.079 54.642 55.803 -0.137 0.000 0.793 169 Q CB 2.481 31.010 28.738 -0.349 0.000 1.459 169 Q HN 0.540 nan 8.270 nan 0.000 0.422 170 L N 0.818 122.042 121.223 0.002 0.000 2.408 170 L HA 0.669 5.009 4.340 0.000 0.000 0.268 170 L C -1.547 175.337 176.870 0.024 0.000 0.986 170 L CA -0.383 54.512 54.840 0.090 0.000 0.820 170 L CB 2.601 44.703 42.059 0.072 0.000 1.303 170 L HN 0.835 nan 8.230 nan 0.000 0.411 171 S N 2.986 118.705 115.700 0.033 0.000 2.502 171 S HA 0.600 5.070 4.470 0.000 0.000 0.304 171 S C -0.815 173.747 174.600 -0.063 0.000 1.097 171 S CA -0.523 57.689 58.200 0.019 0.000 1.045 171 S CB 1.986 65.252 63.200 0.110 0.000 1.019 171 S HN 0.368 nan 8.310 nan 0.000 0.481 172 V N 4.730 124.598 119.914 -0.077 0.000 2.370 172 V HA 0.417 4.537 4.120 0.000 0.000 0.279 172 V C -0.780 175.214 176.094 -0.167 0.000 1.029 172 V CA -0.664 61.562 62.300 -0.124 0.000 0.870 172 V CB 0.965 32.743 31.823 -0.075 0.000 0.984 172 V HN 0.631 nan 8.190 nan 0.000 0.451 173 L N 4.447 125.489 121.223 -0.302 0.000 2.298 173 L HA 0.527 4.867 4.340 0.000 0.000 0.284 173 L C 0.184 176.967 176.870 -0.145 0.000 1.013 173 L CA -0.177 54.489 54.840 -0.290 0.000 0.824 173 L CB 1.313 43.003 42.059 -0.614 0.000 1.221 173 L HN 0.737 nan 8.230 nan 0.000 0.418 174 E N 2.570 122.740 120.200 -0.051 0.000 2.354 174 E HA 0.470 4.820 4.350 0.000 0.000 0.269 174 E C -0.596 176.040 176.600 0.060 0.000 1.036 174 E CA -0.368 56.036 56.400 0.006 0.000 0.876 174 E CB 1.527 31.230 29.700 0.004 0.000 1.009 174 E HN 0.470 nan 8.360 nan 0.000 0.416 198 R N -0.348 120.150 120.500 -0.004 0.000 3.656 198 R HA -0.314 4.026 4.340 0.000 0.000 0.188 198 R C 1.640 177.914 176.300 -0.044 0.000 0.668 198 R CA 2.175 58.256 56.100 -0.031 0.000 1.131 198 R CB -1.542 28.723 30.300 -0.060 0.000 0.848 198 R HN 0.207 nan 8.270 nan 0.000 0.613 199 R N 0.611 121.033 120.500 -0.130 0.000 2.080 199 R HA -0.096 4.244 4.340 0.000 0.000 0.236 199 R C 2.362 178.616 176.300 -0.078 0.000 1.137 199 R CA 2.504 58.507 56.100 -0.162 0.000 0.943 199 R CB -0.381 29.715 30.300 -0.339 0.000 0.846 199 R HN 0.379 nan 8.270 nan 0.000 0.431 200 F N 0.494 120.383 119.950 -0.101 0.000 2.134 200 F HA -0.223 4.304 4.527 0.000 0.000 0.299 200 F C 2.143 177.917 175.800 -0.043 0.000 1.097 200 F CA 0.238 58.166 58.000 -0.120 0.000 1.264 200 F CB -0.159 38.744 39.000 -0.162 0.000 1.001 200 F HN 0.065 nan 8.300 nan 0.000 0.479 201 L N 0.055 121.372 121.223 0.157 0.000 2.127 201 L HA -0.234 4.106 4.340 0.000 0.000 0.211 201 L C 2.442 179.353 176.870 0.069 0.000 1.089 201 L CA 2.008 56.897 54.840 0.083 0.000 0.757 201 L CB -1.144 40.943 42.059 0.048 0.000 0.899 201 L HN 0.140 nan 8.230 nan 0.000 0.434 202 S N -2.702 113.042 115.700 0.074 0.000 2.517 202 S HA 0.083 4.553 4.470 0.000 0.000 0.214 202 S C 1.572 176.236 174.600 0.105 0.000 0.991 202 S CA -0.025 58.217 58.200 0.070 0.000 0.906 202 S CB 0.010 63.240 63.200 0.050 0.000 0.789 202 S HN 0.504 nan 8.310 nan 0.000 0.513 203 E N 0.860 121.153 120.200 0.154 0.000 2.290 203 E HA 0.193 4.543 4.350 0.000 0.000 0.197 203 E C 0.439 177.185 176.600 0.243 0.000 0.948 203 E CA 0.491 57.026 56.400 0.225 0.000 0.895 203 E CB 1.100 30.990 29.700 0.317 0.000 0.865 203 E HN 0.550 nan 8.360 nan 0.000 0.486 204 V N -1.787 118.255 119.914 0.212 0.000 3.102 204 V HA 0.338 4.458 4.120 0.000 0.000 0.312 204 V C -0.204 175.939 176.094 0.082 0.000 1.135 204 V CA -0.847 61.560 62.300 0.178 0.000 1.022 204 V CB 2.195 34.149 31.823 0.218 0.000 1.056 204 V HN -0.188 nan 8.190 nan 0.000 0.436 205 D N -0.157 120.277 120.400 0.057 0.000 2.262 205 D HA 0.168 4.808 4.640 0.000 0.000 0.212 205 D C -0.371 175.730 176.300 -0.332 0.000 0.964 205 D CA 1.707 55.633 54.000 -0.123 0.000 0.875 205 D CB 0.340 41.093 40.800 -0.077 0.000 0.996 205 D HN 0.646 nan 8.370 nan 0.000 0.497 206 Y N -0.280 120.057 120.300 0.062 0.000 2.536 206 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 206 Y C -0.196 175.707 175.900 0.005 0.000 1.000 206 Y CA -0.821 57.307 58.100 0.047 0.000 1.051 206 Y CB 2.133 40.635 38.460 0.071 0.000 1.259 206 Y HN -0.327 nan 8.280 nan 0.000 0.468 207 L N 2.787 124.081 121.223 0.117 0.000 2.362 207 L HA 0.722 5.062 4.340 0.000 0.000 0.275 207 L C -1.287 175.581 176.870 -0.003 0.000 0.998 207 L CA -1.036 53.774 54.840 -0.051 0.000 0.820 207 L CB 1.866 43.758 42.059 -0.279 0.000 1.270 207 L HN 0.341 nan 8.230 nan 0.000 0.415 208 V N 1.942 121.868 119.914 0.020 0.000 2.444 208 V HA 0.342 4.462 4.120 0.000 0.000 0.294 208 V C -0.582 175.416 176.094 -0.160 0.000 1.022 208 V CA -0.588 61.743 62.300 0.052 0.000 0.850 208 V CB 1.691 33.689 31.823 0.292 0.000 0.992 208 V HN 0.819 nan 8.190 nan 0.000 0.426 209 C N 5.828 124.882 119.300 -0.411 0.000 2.271 209 C HA 0.818 5.278 4.460 0.000 0.000 0.323 209 C C 0.272 175.017 174.990 -0.407 0.000 1.245 209 C CA -0.818 57.895 59.018 -0.509 0.000 1.548 209 C CB 0.124 27.256 27.740 -1.014 0.000 2.214 209 C HN 0.785 nan 8.230 nan 0.000 0.477 210 V N -0.192 119.593 119.914 -0.215 0.000 3.141 210 V HA 0.707 4.827 4.120 0.000 0.000 0.312 210 V C -0.952 175.111 176.094 -0.051 0.000 1.157 210 V CA -0.543 61.678 62.300 -0.131 0.000 1.041 210 V CB 1.719 33.421 31.823 -0.202 0.000 1.071 210 V HN 0.572 nan 8.190 nan 0.000 0.441 211 D N 0.369 120.761 120.400 -0.013 0.000 2.304 211 D HA 0.375 5.015 4.640 0.000 0.000 0.247 211 D C 0.625 176.794 176.300 -0.219 0.000 1.089 211 D CA 0.021 53.944 54.000 -0.129 0.000 0.910 211 D CB 2.124 42.834 40.800 -0.150 0.000 1.199 211 D HN 0.477 nan 8.370 nan 0.000 0.426 212 V N 1.398 121.097 119.914 -0.358 0.000 2.788 212 V HA -0.099 4.021 4.120 0.000 0.000 0.251 212 V C 0.457 176.393 176.094 -0.263 0.000 1.068 212 V CA 0.858 62.862 62.300 -0.493 0.000 1.090 212 V CB -0.171 31.442 31.823 -0.350 0.000 0.710 212 V HN 0.537 nan 8.190 nan 0.000 0.467 213 D N 1.104 121.245 120.400 -0.431 0.000 2.801 213 D HA 0.144 4.784 4.640 0.000 0.000 0.232 213 D C 0.070 176.124 176.300 -0.411 0.000 1.128 213 D CA 0.177 53.712 54.000 -0.774 0.000 1.003 213 D CB 0.043 40.105 40.800 -1.230 0.000 1.110 213 D HN 0.287 nan 8.370 nan 0.000 0.477 214 M N 0.570 120.062 119.600 -0.180 0.000 2.755 214 M HA 0.397 4.877 4.480 0.000 0.000 0.273 214 M C -0.714 175.540 176.300 -0.077 0.000 1.278 214 M CA -0.570 54.533 55.300 -0.329 0.000 0.819 214 M CB 2.401 34.480 32.600 -0.869 0.000 1.694 214 M HN 0.210 nan 8.290 nan 0.000 0.460 215 E N 0.285 120.326 120.200 -0.265 0.000 2.343 215 E HA 0.645 4.995 4.350 0.000 0.000 0.278 215 E C -1.840 174.731 176.600 -0.048 0.000 0.910 215 E CA -0.663 55.723 56.400 -0.023 0.000 0.757 215 E CB 1.791 31.524 29.700 0.055 0.000 1.218 215 E HN 0.304 nan 8.360 nan 0.000 0.435 216 F N 1.408 121.456 119.950 0.164 0.000 2.412 216 F HA 0.400 4.927 4.527 0.000 0.000 0.348 216 F C 1.479 177.257 175.800 -0.038 0.000 1.102 216 F CA -0.367 57.734 58.000 0.168 0.000 1.196 216 F CB 1.231 40.328 39.000 0.161 0.000 1.144 216 F HN 0.485 nan 8.300 nan 0.000 0.541 217 R N 0.152 120.589 120.500 -0.104 0.000 2.469 217 R HA 0.178 4.518 4.340 0.000 0.000 0.250 217 R C -0.571 175.355 176.300 -0.624 0.000 0.909 217 R CA -0.018 55.913 56.100 -0.282 0.000 1.050 217 R CB 0.580 30.792 30.300 -0.146 0.000 1.256 217 R HN 0.562 nan 8.270 nan 0.000 0.550 218 D N -1.208 118.785 120.400 -0.679 0.000 2.692 218 D HA 0.021 4.661 4.640 0.000 0.000 0.303 218 D C -1.435 174.823 176.300 -0.069 0.000 1.278 218 D CA -0.820 52.947 54.000 -0.389 0.000 0.852 218 D CB 0.923 41.647 40.800 -0.126 0.000 1.375 218 D HN -0.029 nan 8.370 nan 0.000 0.453 219 H N -0.153 118.965 119.070 0.081 0.000 3.167 219 H HA 0.319 4.875 4.556 0.000 0.000 0.306 219 H C -0.775 174.622 175.328 0.114 0.000 0.965 219 H CA 0.901 57.035 56.048 0.142 0.000 1.408 219 H CB 0.236 30.080 29.762 0.136 0.000 1.406 219 H HN -0.063 nan 8.280 nan 0.000 0.576 220 V N 6.274 125.945 119.914 -0.405 0.000 2.445 220 V HA 0.461 4.581 4.120 0.000 0.000 0.283 220 V C 0.639 176.379 176.094 -0.590 0.000 1.014 220 V CA 0.160 62.367 62.300 -0.155 0.000 0.852 220 V CB 1.197 33.224 31.823 0.341 0.000 1.021 220 V HN 1.037 nan 8.190 nan 0.000 0.435 221 G N 1.983 110.363 108.800 -0.701 0.000 3.262 221 G HA2 0.519 4.479 3.960 0.000 0.000 0.229 221 G HA3 0.519 4.479 3.960 0.000 0.000 0.229 221 G C 0.995 175.541 174.900 -0.590 0.000 1.280 221 G CA 0.223 44.947 45.100 -0.626 0.000 0.951 221 G HN 0.814 nan 8.290 nan 0.000 0.589 222 V N -0.337 119.175 119.914 -0.669 0.000 3.026 222 V HA -0.074 4.046 4.120 0.000 0.000 0.265 222 V C 2.214 177.762 176.094 -0.910 0.000 1.121 222 V CA 2.383 64.067 62.300 -1.027 0.000 1.142 222 V CB -0.735 30.276 31.823 -1.355 0.000 0.730 222 V HN 0.738 nan 8.190 nan 0.000 0.503 223 E N 2.700 122.503 120.200 -0.661 0.000 2.333 223 E HA -0.241 4.109 4.350 0.000 0.000 0.198 223 E C 1.997 178.181 176.600 -0.693 0.000 1.007 223 E CA 2.072 58.046 56.400 -0.710 0.000 0.845 223 E CB -0.630 28.314 29.700 -1.261 0.000 0.766 223 E HN 0.889 nan 8.360 nan 0.000 0.507 224 I N -1.512 118.601 120.570 -0.762 0.000 3.226 224 I HA 0.146 4.316 4.170 0.000 0.000 0.277 224 I C 0.847 176.482 176.117 -0.803 0.000 1.243 224 I CA -0.280 60.469 61.300 -0.919 0.000 1.459 224 I CB -0.094 37.236 38.000 -1.117 0.000 1.093 224 I HN -0.167 nan 8.210 nan 0.000 0.453 225 L N 2.368 123.155 121.223 -0.727 0.000 2.455 225 L HA 0.327 4.667 4.340 0.000 0.000 0.272 225 L C 0.282 177.001 176.870 -0.251 0.000 1.174 225 L CA 0.566 55.001 54.840 -0.676 0.000 0.869 225 L CB 0.531 41.835 42.059 -1.259 0.000 1.130 225 L HN 0.289 nan 8.230 nan 0.000 0.474 226 T N 2.276 116.846 114.554 0.027 0.000 2.722 226 T HA 0.242 4.592 4.350 0.000 0.000 0.314 226 T C -2.351 172.587 174.700 0.396 0.000 1.675 226 T CA -0.724 61.522 62.100 0.244 0.000 1.003 226 T CB 1.506 70.467 68.868 0.155 0.000 1.602 226 T HN 0.175 nan 8.240 nan 0.000 0.496 227 P HA 0.123 nan 4.420 nan 0.000 0.216 227 P C -0.284 177.134 177.300 0.196 0.000 1.153 227 P CA 0.804 64.045 63.100 0.235 0.000 0.858 227 P CB 0.162 31.958 31.700 0.160 0.000 0.789 228 L N -1.423 119.916 121.223 0.193 0.000 2.543 228 L HA 0.493 4.833 4.340 0.000 0.000 0.265 228 L C -1.538 175.434 176.870 0.170 0.000 0.945 228 L CA -1.172 53.739 54.840 0.118 0.000 0.869 228 L CB 0.985 43.095 42.059 0.084 0.000 1.294 228 L HN -0.148 nan 8.230 nan 0.000 0.405 229 F N 2.359 122.337 119.950 0.047 0.000 2.588 229 F HA 1.030 5.557 4.527 -0.000 0.000 0.314 229 F C -0.059 175.726 175.800 -0.024 0.000 1.069 229 F CA -0.554 57.438 58.000 -0.013 0.000 0.931 229 F CB 1.648 40.593 39.000 -0.092 0.000 1.260 229 F HN 0.627 nan 8.300 nan 0.000 0.465 230 G N 0.200 109.102 108.800 0.169 0.000 2.630 230 G HA2 0.619 4.579 3.960 0.000 0.000 0.296 230 G HA3 0.619 4.579 3.960 0.000 0.000 0.296 230 G C -1.789 173.269 174.900 0.263 0.000 1.285 230 G CA -1.101 44.046 45.100 0.077 0.000 0.958 230 G HN 0.770 nan 8.290 nan 0.000 0.479 231 T N 1.019 115.735 114.554 0.269 0.000 2.841 231 T HA 0.424 4.774 4.350 0.000 0.000 0.283 231 T C 0.148 174.942 174.700 0.156 0.000 1.000 231 T CA -0.361 61.796 62.100 0.095 0.000 0.977 231 T CB 1.371 70.219 68.868 -0.033 0.000 0.979 231 T HN 0.338 nan 8.240 nan 0.000 0.446 232 L N 3.280 124.514 121.223 0.017 0.000 2.477 232 L HA 0.192 4.532 4.340 0.000 0.000 0.272 232 L C 0.899 177.889 176.870 0.201 0.000 1.157 232 L CA -0.434 54.429 54.840 0.038 0.000 0.889 232 L CB -0.083 41.950 42.059 -0.044 0.000 1.158 232 L HN 0.724 nan 8.230 nan 0.000 0.473 233 H N 6.376 125.553 119.070 0.178 0.000 3.004 233 H HA 0.017 4.573 4.556 0.000 0.000 0.316 233 H C -1.342 174.179 175.328 0.323 0.000 1.014 233 H CA -1.100 55.110 56.048 0.269 0.000 1.454 233 H CB 1.070 31.090 29.762 0.430 0.000 1.472 233 H HN 0.374 nan 8.280 nan 0.000 0.571 234 P HA -0.112 nan 4.420 nan 0.000 0.225 234 P C 0.989 178.465 177.300 0.293 0.000 1.148 234 P CA 1.506 64.787 63.100 0.301 0.000 0.779 234 P CB 0.208 31.766 31.700 -0.236 0.000 0.780 235 G N -2.155 106.885 108.800 0.400 0.000 2.939 235 G HA2 0.049 4.009 3.960 0.000 0.000 0.210 235 G HA3 0.049 4.009 3.960 0.000 0.000 0.210 235 G C 0.537 175.069 174.900 -0.614 0.000 1.160 235 G CA -0.007 44.981 45.100 -0.187 0.000 0.770 235 G HN 0.187 nan 8.290 nan 0.000 0.543 236 F N -0.906 119.055 119.950 0.019 0.000 2.838 236 F HA 0.191 4.718 4.527 0.000 0.000 0.329 236 F C 1.663 177.549 175.800 0.143 0.000 1.116 236 F CA -1.398 56.591 58.000 -0.019 0.000 1.155 236 F CB -0.179 38.711 39.000 -0.185 0.000 1.106 236 F HN 0.214 nan 8.300 nan 0.000 0.538 237 Y N -0.428 120.076 120.300 0.340 0.000 2.315 237 Y HA 0.090 4.640 4.550 0.000 0.000 0.288 237 Y C 1.808 177.920 175.900 0.353 0.000 1.154 237 Y CA 1.357 59.663 58.100 0.344 0.000 1.229 237 Y CB -1.077 37.578 38.460 0.326 0.000 0.980 237 Y HN 0.006 nan 8.280 nan 0.000 0.540 238 G N -0.076 108.582 108.800 -0.236 0.000 3.337 238 G HA2 0.229 4.189 3.960 0.000 0.000 0.246 238 G HA3 0.229 4.189 3.960 0.000 0.000 0.246 238 G C -0.200 174.707 174.900 0.010 0.000 1.131 238 G CA -0.126 44.927 45.100 -0.078 0.000 0.773 238 G HN 0.277 nan 8.290 nan 0.000 0.544 239 S N 0.320 116.092 115.700 0.120 0.000 2.646 239 S HA 0.535 5.005 4.470 0.000 0.000 0.276 239 S C 0.577 175.160 174.600 -0.027 0.000 1.222 239 S CA -0.528 57.728 58.200 0.094 0.000 1.014 239 S CB 1.511 64.846 63.200 0.225 0.000 0.991 239 S HN 0.471 nan 8.310 nan 0.000 0.533 240 S N 1.069 116.648 115.700 -0.203 0.000 2.601 240 S HA 0.214 4.684 4.470 0.000 0.000 0.271 240 S C 1.204 175.279 174.600 -0.874 0.000 1.305 240 S CA -0.840 57.142 58.200 -0.364 0.000 1.022 240 S CB 0.586 63.655 63.200 -0.220 0.000 0.940 240 S HN 0.797 nan 8.310 nan 0.000 0.525 241 R N 1.503 121.402 120.500 -1.001 0.000 2.170 241 R HA -0.180 4.160 4.340 0.000 0.000 0.242 241 R C 1.366 177.241 176.300 -0.709 0.000 1.145 241 R CA 1.877 57.192 56.100 -1.308 0.000 0.984 241 R CB -0.805 29.222 30.300 -0.455 0.000 0.869 241 R HN 0.805 nan 8.270 nan 0.000 0.455 242 E N 1.274 121.227 120.200 -0.412 0.000 2.110 242 E HA -0.151 4.199 4.350 0.000 0.000 0.193 242 E C 2.045 178.537 176.600 -0.180 0.000 0.988 242 E CA 1.297 57.572 56.400 -0.209 0.000 0.804 242 E CB -0.122 29.494 29.700 -0.139 0.000 0.745 242 E HN 0.576 nan 8.360 nan 0.000 0.458 243 A N 0.999 123.685 122.820 -0.223 0.000 2.123 243 A HA 0.059 4.379 4.320 0.000 0.000 0.214 243 A C 0.622 178.212 177.584 0.010 0.000 1.152 243 A CA -0.219 51.775 52.037 -0.071 0.000 0.728 243 A CB -0.411 18.576 19.000 -0.022 0.000 0.814 243 A HN 0.118 nan 8.150 nan 0.000 0.464 244 F N 1.314 121.081 119.950 -0.305 0.000 2.607 244 F HA 0.015 4.542 4.527 0.000 0.000 0.374 244 F C 1.483 176.872 175.800 -0.685 0.000 1.104 244 F CA 0.391 57.950 58.000 -0.735 0.000 1.296 244 F CB 0.676 39.045 39.000 -1.053 0.000 1.085 244 F HN 0.178 nan 8.300 nan 0.000 0.584 245 T N 1.254 115.323 114.554 -0.809 0.000 3.467 245 T HA 0.181 4.531 4.350 0.000 0.000 0.232 245 T C -0.097 174.677 174.700 0.123 0.000 0.876 245 T CA -0.347 61.580 62.100 -0.287 0.000 0.939 245 T CB -1.124 67.600 68.868 -0.240 0.000 1.165 245 T HN 0.357 nan 8.240 nan 0.000 0.615 246 Y N 0.859 121.260 120.300 0.168 0.000 2.335 246 Y HA 0.246 4.796 4.550 0.000 0.000 0.348 246 Y C 1.157 177.145 175.900 0.147 0.000 1.280 246 Y CA -1.315 56.915 58.100 0.217 0.000 1.504 246 Y CB 0.483 39.035 38.460 0.154 0.000 1.366 246 Y HN 0.237 nan 8.280 nan 0.000 0.621 247 E N 1.317 121.681 120.200 0.273 0.000 2.324 247 E HA 0.042 4.392 4.350 0.000 0.000 0.271 247 E C -0.090 176.647 176.600 0.228 0.000 1.028 247 E CA -0.119 56.379 56.400 0.162 0.000 0.890 247 E CB 0.560 30.293 29.700 0.054 0.000 1.004 247 E HN 0.378 nan 8.360 nan 0.000 0.431 248 R N 3.854 124.489 120.500 0.226 0.000 2.362 248 R HA 0.199 4.539 4.340 0.000 0.000 0.227 248 R C -0.064 176.421 176.300 0.309 0.000 0.905 248 R CA -0.008 56.281 56.100 0.314 0.000 1.067 248 R CB 0.099 30.520 30.300 0.202 0.000 1.078 248 R HN 0.401 nan 8.270 nan 0.000 0.516 249 R N 2.228 122.819 120.500 0.153 0.000 2.221 249 R HA 0.170 4.510 4.340 0.000 0.000 0.327 249 R C -1.550 174.577 176.300 -0.288 0.000 1.033 249 R CA -1.606 54.457 56.100 -0.062 0.000 0.887 249 R CB 1.025 31.299 30.300 -0.043 0.000 1.057 249 R HN -0.111 nan 8.270 nan 0.000 0.455 250 P HA -0.162 nan 4.420 nan 0.000 0.223 250 P C 0.259 177.353 177.300 -0.344 0.000 1.144 250 P CA 1.115 63.623 63.100 -0.987 0.000 0.783 250 P CB 0.474 31.652 31.700 -0.869 0.000 0.771 251 Q N -0.320 119.356 119.800 -0.207 0.000 2.436 251 Q HA 0.042 4.382 4.340 0.000 0.000 0.209 251 Q C 1.187 177.161 176.000 -0.043 0.000 0.965 251 Q CA 0.469 56.212 55.803 -0.099 0.000 0.910 251 Q CB -0.350 28.343 28.738 -0.075 0.000 0.980 251 Q HN 0.144 nan 8.270 nan 0.000 0.491 252 S N -0.436 115.249 115.700 -0.025 0.000 2.525 252 S HA 0.121 4.591 4.470 0.000 0.000 0.290 252 S C 0.740 175.376 174.600 0.061 0.000 1.152 252 S CA -0.693 57.523 58.200 0.027 0.000 1.072 252 S CB 0.910 64.123 63.200 0.020 0.000 1.027 252 S HN 0.062 nan 8.310 nan 0.000 0.500 253 Q N 2.642 122.487 119.800 0.075 0.000 2.364 253 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 253 Q C 1.698 177.719 176.000 0.035 0.000 0.970 253 Q CA 1.243 57.099 55.803 0.088 0.000 0.888 253 Q CB -0.473 28.349 28.738 0.141 0.000 0.951 253 Q HN 0.775 nan 8.270 nan 0.000 0.469 254 A N -0.286 122.476 122.820 -0.097 0.000 2.275 254 A HA -0.008 4.312 4.320 0.000 0.000 0.212 254 A C 0.333 177.870 177.584 -0.078 0.000 1.201 254 A CA -0.504 51.395 52.037 -0.230 0.000 0.843 254 A CB -0.396 18.230 19.000 -0.623 0.000 0.873 254 A HN 0.274 nan 8.150 nan 0.000 0.492 255 Y N 0.968 121.207 120.300 -0.102 0.000 2.810 255 Y HA 0.274 4.824 4.550 0.000 0.000 0.332 255 Y C -0.346 175.511 175.900 -0.072 0.000 1.243 255 Y CA -0.031 58.034 58.100 -0.059 0.000 1.537 255 Y CB -0.068 38.371 38.460 -0.035 0.000 1.265 255 Y HN 0.221 nan 8.280 nan 0.000 0.572 256 I N 9.472 129.667 120.570 -0.624 0.000 2.500 256 I HA 0.274 4.444 4.170 0.000 0.000 0.286 256 I C -2.426 173.338 176.117 -0.588 0.000 1.063 256 I CA -2.162 58.755 61.300 -0.638 0.000 1.062 256 I CB 2.016 39.702 38.000 -0.523 0.000 1.223 256 I HN 0.507 nan 8.210 nan 0.000 0.435 257 P HA 0.069 nan 4.420 nan 0.000 0.271 257 P C 0.424 177.699 177.300 -0.041 0.000 1.233 257 P CA -0.368 62.572 63.100 -0.267 0.000 0.789 257 P CB 0.696 32.294 31.700 -0.171 0.000 0.951 258 K N 1.364 121.780 120.400 0.027 0.000 2.280 258 K HA -0.119 4.201 4.320 0.000 0.000 0.202 258 K C 0.744 177.349 176.600 0.009 0.000 1.047 258 K CA 1.423 57.730 56.287 0.032 0.000 0.942 258 K CB -0.639 31.877 32.500 0.025 0.000 0.739 258 K HN 0.595 nan 8.250 nan 0.000 0.457 259 D N -0.199 120.202 120.400 0.002 0.000 2.342 259 D HA 0.034 4.675 4.640 0.000 0.000 0.221 259 D C -0.026 176.272 176.300 -0.003 0.000 1.101 259 D CA -0.045 53.951 54.000 -0.006 0.000 0.837 259 D CB 0.071 40.868 40.800 -0.006 0.000 0.938 259 D HN 0.076 nan 8.370 nan 0.000 0.508 260 E N -0.436 119.771 120.200 0.012 0.000 2.320 260 E HA 0.641 4.991 4.350 0.000 0.000 0.264 260 E C -0.382 176.298 176.600 0.134 0.000 0.923 260 E CA -1.222 55.187 56.400 0.015 0.000 0.796 260 E CB 2.224 31.884 29.700 -0.067 0.000 1.262 260 E HN 0.183 nan 8.360 nan 0.000 0.428 261 G N 1.577 110.455 108.800 0.129 0.000 3.014 261 G HA2 -0.096 3.864 3.960 0.000 0.000 0.683 261 G HA3 -0.096 3.864 3.960 0.000 0.000 0.683 261 G C -0.552 174.491 174.900 0.240 0.000 1.271 261 G CA -0.655 44.636 45.100 0.317 0.000 0.843 261 G HN 0.525 nan 8.290 nan 0.000 0.612 262 D N 0.283 120.797 120.400 0.189 0.000 2.468 262 D HA 0.276 4.916 4.640 0.000 0.000 0.243 262 D C 0.748 176.811 176.300 -0.395 0.000 0.994 262 D CA 1.308 55.221 54.000 -0.145 0.000 0.932 262 D CB 0.329 41.119 40.800 -0.016 0.000 1.078 262 D HN 0.355 nan 8.370 nan 0.000 0.473 263 F N -1.321 118.758 119.950 0.215 0.000 2.692 263 F HA 0.345 4.872 4.527 0.000 0.000 0.320 263 F C -0.943 174.475 175.800 -0.637 0.000 1.123 263 F CA -1.356 56.539 58.000 -0.175 0.000 0.961 263 F CB 1.625 40.351 39.000 -0.457 0.000 1.383 263 F HN -0.292 nan 8.300 nan 0.000 0.483 264 Y N 1.754 121.513 120.300 -0.902 0.000 2.417 264 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 264 Y C -1.247 174.434 175.900 -0.365 0.000 0.961 264 Y CA -0.981 56.623 58.100 -0.828 0.000 1.215 264 Y CB 0.240 37.882 38.460 -1.363 0.000 1.120 264 Y HN 0.384 nan 8.280 nan 0.000 0.499 265 Y N 5.055 125.133 120.300 -0.370 0.000 2.307 265 Y HA 0.333 4.884 4.550 0.000 0.000 0.324 265 Y C -0.351 175.414 175.900 -0.225 0.000 1.238 265 Y CA -0.841 57.159 58.100 -0.167 0.000 1.280 265 Y CB 0.701 39.113 38.460 -0.079 0.000 1.248 265 Y HN 0.463 nan 8.280 nan 0.000 0.508 266 L N 1.829 123.151 121.223 0.165 0.000 2.326 266 L HA 0.394 4.734 4.340 0.000 0.000 0.278 266 L C 1.256 178.223 176.870 0.161 0.000 1.092 266 L CA 0.318 55.245 54.840 0.144 0.000 0.810 266 L CB 1.190 43.321 42.059 0.120 0.000 1.153 266 L HN 0.889 nan 8.230 nan 0.000 0.439 267 G N 2.575 111.452 108.800 0.128 0.000 2.572 267 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 267 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 267 G C 1.013 176.079 174.900 0.276 0.000 1.133 267 G CA 0.478 45.671 45.100 0.155 0.000 0.791 267 G HN 0.849 nan 8.290 nan 0.000 0.538 268 G N -0.703 108.228 108.800 0.219 0.000 3.026 268 G HA2 0.308 4.268 3.960 0.000 0.000 0.208 268 G HA3 0.308 4.268 3.960 0.000 0.000 0.208 268 G C -0.183 174.903 174.900 0.310 0.000 1.169 268 G CA -0.358 44.861 45.100 0.200 0.000 0.788 268 G HN 0.339 nan 8.290 nan 0.000 0.533 269 F N 1.014 121.094 119.950 0.218 0.000 3.395 269 F HA 0.448 4.975 4.527 0.000 0.000 0.382 269 F C -1.488 174.461 175.800 0.249 0.000 1.264 269 F CA -1.678 56.435 58.000 0.188 0.000 1.277 269 F CB 0.756 39.911 39.000 0.259 0.000 1.780 269 F HN 0.042 nan 8.300 nan 0.000 0.691 270 F N 2.950 123.119 119.950 0.365 0.000 2.685 270 F HA 1.031 5.558 4.527 0.000 0.000 0.315 270 F C -0.434 175.031 175.800 -0.560 0.000 1.126 270 F CA -0.608 57.280 58.000 -0.187 0.000 0.950 270 F CB 1.590 40.463 39.000 -0.212 0.000 1.360 270 F HN 0.503 nan 8.300 nan 0.000 0.469 271 G N -0.875 107.206 108.800 -1.199 0.000 2.335 271 G HA2 0.685 4.645 3.960 0.000 0.000 0.291 271 G HA3 0.685 4.645 3.960 0.000 0.000 0.291 271 G C -0.763 173.731 174.900 -0.676 0.000 1.261 271 G CA 0.084 44.646 45.100 -0.897 0.000 0.871 271 G HN 2.218 nan 8.290 nan 0.000 0.491 272 G N -1.257 107.493 108.800 -0.083 0.000 2.332 272 G HA2 0.569 4.529 3.960 0.000 0.000 0.265 272 G HA3 0.569 4.529 3.960 0.000 0.000 0.265 272 G C 0.154 175.229 174.900 0.292 0.000 1.329 272 G CA 0.743 45.969 45.100 0.209 0.000 0.949 272 G HN 2.218 nan 8.290 nan 0.000 0.476 273 S N -0.506 115.308 115.700 0.189 0.000 2.593 273 S HA 0.418 4.888 4.470 0.000 0.000 0.269 273 S C 1.630 176.206 174.600 -0.041 0.000 1.334 273 S CA 0.286 58.462 58.200 -0.039 0.000 1.015 273 S CB 1.505 64.652 63.200 -0.088 0.000 0.912 273 S HN 1.444 nan 8.310 nan 0.000 0.541 274 V N 1.976 121.838 119.914 -0.086 0.000 2.282 274 V HA -0.246 3.874 4.120 0.000 0.000 0.249 274 V C 2.938 179.012 176.094 -0.033 0.000 1.057 274 V CA 2.450 64.713 62.300 -0.062 0.000 1.032 274 V CB -1.324 30.483 31.823 -0.028 0.000 0.645 274 V HN 1.034 nan 8.190 nan 0.000 0.447 275 Q N -0.413 119.370 119.800 -0.027 0.000 2.061 275 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 275 Q C 2.280 178.272 176.000 -0.013 0.000 0.984 275 Q CA 1.909 57.704 55.803 -0.013 0.000 0.846 275 Q CB -0.076 28.656 28.738 -0.009 0.000 0.902 275 Q HN 0.600 nan 8.270 nan 0.000 0.421 276 E N -0.272 119.925 120.200 -0.005 0.000 2.106 276 E HA -0.111 4.239 4.350 0.000 0.000 0.192 276 E C 2.143 178.720 176.600 -0.038 0.000 0.984 276 E CA 0.931 57.333 56.400 0.003 0.000 0.806 276 E CB -0.099 29.624 29.700 0.038 0.000 0.750 276 E HN 0.258 nan 8.360 nan 0.000 0.458 277 V N 1.479 121.370 119.914 -0.039 0.000 2.358 277 V HA -0.245 3.875 4.120 0.000 0.000 0.246 277 V C 2.363 178.411 176.094 -0.077 0.000 1.047 277 V CA 1.641 63.914 62.300 -0.045 0.000 1.035 277 V CB -0.444 31.350 31.823 -0.049 0.000 0.658 277 V HN 0.252 nan 8.190 nan 0.000 0.452 278 Q N -0.560 119.204 119.800 -0.059 0.000 2.167 278 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 278 Q C 2.479 178.419 176.000 -0.099 0.000 0.970 278 Q CA 1.242 57.012 55.803 -0.054 0.000 0.855 278 Q CB -0.150 28.583 28.738 -0.009 0.000 0.911 278 Q HN 0.569 nan 8.270 nan 0.000 0.438 279 R N 0.380 120.817 120.500 -0.104 0.000 2.075 279 R HA -0.095 4.245 4.340 0.000 0.000 0.232 279 R C 2.341 178.451 176.300 -0.317 0.000 1.126 279 R CA 0.946 56.972 56.100 -0.122 0.000 0.963 279 R CB -0.283 29.993 30.300 -0.040 0.000 0.858 279 R HN 0.248 nan 8.270 nan 0.000 0.435 280 L N 0.783 121.699 121.223 -0.512 0.000 2.027 280 L HA -0.170 4.170 4.340 0.000 0.000 0.206 280 L C 2.379 178.844 176.870 -0.674 0.000 1.074 280 L CA 2.041 56.233 54.840 -1.081 0.000 0.745 280 L CB -0.502 41.015 42.059 -0.904 0.000 0.898 280 L HN 0.316 nan 8.230 nan 0.000 0.433 281 T N -2.863 111.468 114.554 -0.372 0.000 2.867 281 T HA -0.246 4.104 4.350 0.000 0.000 0.268 281 T C 2.002 176.595 174.700 -0.178 0.000 1.057 281 T CA 1.267 63.220 62.100 -0.245 0.000 1.136 281 T CB -0.450 68.336 68.868 -0.137 0.000 0.874 281 T HN 0.385 nan 8.240 nan 0.000 0.466 282 R N 1.186 121.591 120.500 -0.159 0.000 2.075 282 R HA 0.112 4.452 4.340 0.000 0.000 0.232 282 R C 2.742 179.003 176.300 -0.065 0.000 1.126 282 R CA 1.239 57.296 56.100 -0.073 0.000 0.963 282 R CB -0.719 29.546 30.300 -0.059 0.000 0.858 282 R HN 0.477 nan 8.270 nan 0.000 0.435 283 A N 0.383 123.116 122.820 -0.146 0.000 1.877 283 A HA -0.173 4.147 4.320 0.000 0.000 0.216 283 A C 2.447 179.983 177.584 -0.081 0.000 1.186 283 A CA 1.572 53.559 52.037 -0.084 0.000 0.620 283 A CB -0.904 18.063 19.000 -0.056 0.000 0.822 283 A HN 0.587 nan 8.150 nan 0.000 0.443 284 C N -1.748 117.451 119.300 -0.168 0.000 2.440 284 C HA -0.044 4.416 4.460 0.000 0.000 0.278 284 C C 2.619 177.503 174.990 -0.177 0.000 1.295 284 C CA 1.179 60.102 59.018 -0.159 0.000 1.738 284 C CB -1.530 26.087 27.740 -0.206 0.000 1.987 284 C HN 0.821 nan 8.230 nan 0.000 0.492 285 H N 1.108 120.055 119.070 -0.205 0.000 2.353 285 H HA -0.128 4.428 4.556 0.000 0.000 0.300 285 H C 2.227 177.470 175.328 -0.143 0.000 1.090 285 H CA 1.910 57.853 56.048 -0.175 0.000 1.327 285 H CB -0.261 29.419 29.762 -0.136 0.000 1.383 285 H HN 0.534 nan 8.280 nan 0.000 0.508 286 Q N -0.534 119.166 119.800 -0.166 0.000 2.079 286 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 286 Q C 2.550 178.460 176.000 -0.150 0.000 0.974 286 Q CA 1.069 56.763 55.803 -0.181 0.000 0.840 286 Q CB -0.083 28.613 28.738 -0.070 0.000 0.898 286 Q HN 0.584 nan 8.270 nan 0.000 0.430 287 A N 0.865 123.621 122.820 -0.106 0.000 1.933 287 A HA -0.166 4.154 4.320 0.000 0.000 0.218 287 A C 2.043 179.564 177.584 -0.105 0.000 1.175 287 A CA 1.304 53.324 52.037 -0.030 0.000 0.628 287 A CB -0.443 18.633 19.000 0.127 0.000 0.814 287 A HN 0.284 nan 8.150 nan 0.000 0.444 288 M N -1.345 118.052 119.600 -0.338 0.000 2.254 288 M HA -0.060 4.420 4.480 0.000 0.000 0.265 288 M C 2.255 178.445 176.300 -0.183 0.000 1.066 288 M CA 1.279 56.376 55.300 -0.338 0.000 1.123 288 M CB -0.406 31.942 32.600 -0.420 0.000 1.388 288 M HN 0.420 nan 8.290 nan 0.000 0.425 289 M N -0.586 118.875 119.600 -0.233 0.000 2.200 289 M HA -0.132 4.348 4.480 0.000 0.000 0.265 289 M C 2.118 178.356 176.300 -0.104 0.000 1.066 289 M CA 1.065 56.249 55.300 -0.193 0.000 1.127 289 M CB -0.333 32.103 32.600 -0.273 0.000 1.379 289 M HN 0.090 nan 8.290 nan 0.000 0.420 290 V N 0.363 120.229 119.914 -0.080 0.000 2.358 290 V HA -0.260 3.860 4.120 0.000 0.000 0.246 290 V C 1.654 177.742 176.094 -0.010 0.000 1.047 290 V CA 1.892 64.171 62.300 -0.034 0.000 1.035 290 V CB -0.702 31.113 31.823 -0.013 0.000 0.658 290 V HN 0.367 nan 8.190 nan 0.000 0.452 291 D N -0.515 119.893 120.400 0.013 0.000 2.117 291 D HA -0.194 4.446 4.640 0.000 0.000 0.197 291 D C 2.200 178.509 176.300 0.014 0.000 0.987 291 D CA 1.441 55.464 54.000 0.039 0.000 0.829 291 D CB -0.216 40.648 40.800 0.107 0.000 0.961 291 D HN 0.523 nan 8.370 nan 0.000 0.460 292 Q N 0.136 119.932 119.800 -0.006 0.000 2.050 292 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 292 Q C 1.992 177.984 176.000 -0.015 0.000 0.980 292 Q CA 1.697 57.492 55.803 -0.012 0.000 0.840 292 Q CB -0.112 28.607 28.738 -0.032 0.000 0.898 292 Q HN 0.224 nan 8.270 nan 0.000 0.424 293 A N 0.710 123.516 122.820 -0.022 0.000 1.972 293 A HA -0.166 4.154 4.320 0.000 0.000 0.219 293 A C 1.420 178.996 177.584 -0.013 0.000 1.169 293 A CA 1.582 53.607 52.037 -0.020 0.000 0.635 293 A CB -0.556 18.428 19.000 -0.025 0.000 0.810 293 A HN 0.590 nan 8.150 nan 0.000 0.446 294 N N -0.877 117.817 118.700 -0.009 0.000 2.383 294 N HA 0.262 5.002 4.740 0.000 0.000 0.192 294 N C 0.770 176.277 175.510 -0.006 0.000 1.141 294 N CA 0.271 53.317 53.050 -0.008 0.000 0.851 294 N CB 0.109 38.593 38.487 -0.005 0.000 0.976 294 N HN 0.572 nan 8.380 nan 0.000 0.465 295 G N 1.896 110.694 108.800 -0.004 0.000 2.221 295 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 295 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 295 G C -0.198 174.702 174.900 0.001 0.000 1.041 295 G CA 0.209 45.308 45.100 -0.003 0.000 0.807 295 G HN 0.411 nan 8.290 nan 0.000 0.502 296 I N -1.142 119.434 120.570 0.009 0.000 2.769 296 I HA 0.742 4.912 4.170 0.000 0.000 0.298 296 I C -1.230 174.910 176.117 0.038 0.000 1.128 296 I CA -1.354 59.954 61.300 0.014 0.000 1.031 296 I CB 2.131 40.135 38.000 0.007 0.000 1.235 296 I HN 0.044 nan 8.210 nan 0.000 0.423 297 E N 5.655 125.879 120.200 0.039 0.000 2.218 297 E HA 0.618 4.968 4.350 0.000 0.000 0.263 297 E C -0.817 175.806 176.600 0.037 0.000 0.879 297 E CA -0.569 55.878 56.400 0.079 0.000 0.762 297 E CB 1.868 31.626 29.700 0.097 0.000 1.166 297 E HN 0.699 nan 8.360 nan 0.000 0.415 298 A N 3.889 126.757 122.820 0.080 0.000 2.565 298 A HA 0.022 4.342 4.320 0.000 0.000 0.237 298 A C 1.524 178.995 177.584 -0.188 0.000 1.053 298 A CA 0.507 52.531 52.037 -0.022 0.000 0.755 298 A CB 0.368 19.363 19.000 -0.009 0.000 0.980 298 A HN 0.859 nan 8.150 nan 0.000 0.506 299 V N 2.372 122.160 119.914 -0.210 0.000 2.278 299 V HA -0.234 3.886 4.120 0.000 0.000 0.251 299 V C 1.144 176.757 176.094 -0.803 0.000 1.062 299 V CA 2.358 64.395 62.300 -0.439 0.000 1.038 299 V CB -0.367 31.280 31.823 -0.293 0.000 0.646 299 V HN 0.884 nan 8.190 nan 0.000 0.447 300 W N -0.153 121.022 121.300 -0.209 0.000 2.570 300 W HA 0.411 5.071 4.660 0.000 0.000 0.410 300 W C 1.133 177.585 176.519 -0.113 0.000 0.889 300 W CA -0.154 57.079 57.345 -0.187 0.000 2.386 300 W CB -0.033 29.456 29.460 0.049 0.000 1.228 300 W HN 0.443 nan 8.180 nan 0.000 0.692 301 H N -0.730 118.467 119.070 0.211 0.000 1.452 301 H HA -0.326 4.230 4.556 0.000 0.000 0.090 301 H C 1.014 176.507 175.328 0.275 0.000 0.968 301 H CA 1.643 57.813 56.048 0.204 0.000 1.901 301 H CB -1.396 28.450 29.762 0.139 0.000 2.257 301 H HN 0.084 nan 8.280 nan 0.000 0.961 302 D N 1.222 121.826 120.400 0.340 0.000 2.133 302 D HA -0.124 4.516 4.640 0.000 0.000 0.195 302 D C 2.090 178.482 176.300 0.153 0.000 0.997 302 D CA 1.837 55.946 54.000 0.183 0.000 0.840 302 D CB -0.338 40.497 40.800 0.058 0.000 0.947 302 D HN 0.579 nan 8.370 nan 0.000 0.452 303 E N 0.199 120.506 120.200 0.178 0.000 2.110 303 E HA -0.174 4.176 4.350 0.000 0.000 0.193 303 E C 1.698 178.348 176.600 0.084 0.000 0.988 303 E CA 1.151 57.617 56.400 0.109 0.000 0.804 303 E CB 0.088 29.891 29.700 0.170 0.000 0.745 303 E HN 0.098 nan 8.360 nan 0.000 0.458 304 S N -0.386 115.411 115.700 0.162 0.000 2.368 304 S HA -0.148 4.322 4.470 0.000 0.000 0.224 304 S C 1.585 176.139 174.600 -0.077 0.000 1.029 304 S CA 1.369 59.611 58.200 0.071 0.000 0.988 304 S CB -0.344 62.873 63.200 0.029 0.000 0.838 304 S HN 0.462 nan 8.310 nan 0.000 0.462 305 H N 0.576 119.655 119.070 0.015 0.000 2.395 305 H HA 0.102 4.659 4.556 0.000 0.000 0.299 305 H C 2.004 177.296 175.328 -0.061 0.000 1.070 305 H CA 1.019 57.054 56.048 -0.020 0.000 1.356 305 H CB -0.269 29.474 29.762 -0.030 0.000 1.401 305 H HN 0.174 nan 8.280 nan 0.000 0.524 306 L N 0.649 121.867 121.223 -0.008 0.000 2.046 306 L HA -0.168 4.172 4.340 0.000 0.000 0.208 306 L C 1.707 178.528 176.870 -0.081 0.000 1.077 306 L CA 1.683 56.438 54.840 -0.143 0.000 0.747 306 L CB -0.522 41.387 42.059 -0.251 0.000 0.896 306 L HN 0.256 nan 8.230 nan 0.000 0.432 307 N N -0.200 118.461 118.700 -0.066 0.000 2.188 307 N HA -0.211 4.529 4.740 0.000 0.000 0.184 307 N C 1.830 177.274 175.510 -0.109 0.000 1.018 307 N CA 1.250 54.275 53.050 -0.041 0.000 0.858 307 N CB -0.041 38.398 38.487 -0.079 0.000 0.989 307 N HN 0.285 nan 8.380 nan 0.000 0.426 308 K N 0.711 121.038 120.400 -0.123 0.000 2.057 308 K HA -0.124 4.196 4.320 0.000 0.000 0.206 308 K C 1.966 178.546 176.600 -0.033 0.000 1.050 308 K CA 0.972 57.181 56.287 -0.130 0.000 0.935 308 K CB -0.706 31.735 32.500 -0.099 0.000 0.715 308 K HN 0.148 nan 8.250 nan 0.000 0.439 309 Y N 0.728 120.977 120.300 -0.085 0.000 2.145 309 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 309 Y C 1.571 177.460 175.900 -0.017 0.000 1.145 309 Y CA 1.849 59.927 58.100 -0.036 0.000 1.148 309 Y CB -0.076 38.289 38.460 -0.159 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.390 120.812 121.223 -0.035 0.000 2.362 310 L HA -0.146 4.194 4.340 0.000 0.000 0.219 310 L C 2.170 178.953 176.870 -0.144 0.000 1.134 310 L CA 0.497 55.233 54.840 -0.175 0.000 0.807 310 L CB -0.464 41.317 42.059 -0.463 0.000 0.927 310 L HN 0.336 nan 8.230 nan 0.000 0.447 311 L N -0.332 120.826 121.223 -0.108 0.000 2.072 311 L HA -0.072 4.268 4.340 0.000 0.000 0.205 311 L C 2.518 179.235 176.870 -0.256 0.000 1.079 311 L CA 1.623 56.380 54.840 -0.139 0.000 0.752 311 L CB -0.378 41.582 42.059 -0.166 0.000 0.906 311 L HN 0.058 nan 8.230 nan 0.000 0.436 312 R N -0.854 119.473 120.500 -0.288 0.000 2.246 312 R HA 0.153 4.494 4.340 0.000 0.000 0.199 312 R C -0.143 175.717 176.300 -0.733 0.000 0.984 312 R CA 0.298 56.130 56.100 -0.447 0.000 1.015 312 R CB -0.611 29.437 30.300 -0.420 0.000 0.930 312 R HN 0.503 nan 8.270 nan 0.000 0.475 313 H N 0.487 119.248 119.070 -0.515 0.000 2.854 313 H HA 0.244 4.800 4.556 0.000 0.000 0.275 313 H C -0.564 174.508 175.328 -0.426 0.000 1.198 313 H CA -0.729 55.016 56.048 -0.506 0.000 1.489 313 H CB 0.825 30.128 29.762 -0.765 0.000 1.519 313 H HN -0.354 nan 8.280 nan 0.000 0.503 314 K N 3.744 123.894 120.400 -0.417 0.000 2.484 314 K HA 0.078 4.398 4.320 0.000 0.000 0.280 314 K C -2.312 174.170 176.600 -0.197 0.000 1.013 314 K CA -1.416 54.510 56.287 -0.601 0.000 1.029 314 K CB 0.182 31.849 32.500 -1.389 0.000 0.902 314 K HN 0.454 nan 8.250 nan 0.000 0.481 315 P HA 0.029 nan 4.420 nan 0.000 0.272 315 P C 0.479 177.999 177.300 0.367 0.000 1.223 315 P CA -0.120 63.087 63.100 0.177 0.000 0.784 315 P CB 0.448 32.240 31.700 0.153 0.000 0.923 316 T N -1.324 113.391 114.554 0.268 0.000 3.113 316 T HA 0.136 4.486 4.350 0.000 0.000 0.256 316 T C 0.560 175.391 174.700 0.219 0.000 1.131 316 T CA 0.557 62.817 62.100 0.266 0.000 1.074 316 T CB -0.015 68.971 68.868 0.197 0.000 0.944 316 T HN 0.375 nan 8.240 nan 0.000 0.516 317 K N 0.218 120.744 120.400 0.209 0.000 2.546 317 K HA 0.621 4.941 4.320 0.000 0.000 0.264 317 K C -1.981 174.684 176.600 0.108 0.000 0.937 317 K CA -0.792 55.550 56.287 0.091 0.000 0.833 317 K CB 3.197 35.678 32.500 -0.031 0.000 1.378 317 K HN -0.104 nan 8.250 nan 0.000 0.432 318 V N 3.567 123.479 119.914 -0.005 0.000 2.531 318 V HA 0.416 4.536 4.120 0.000 0.000 0.301 318 V C -0.463 175.474 176.094 -0.261 0.000 1.034 318 V CA -0.931 61.351 62.300 -0.030 0.000 0.865 318 V CB 1.588 33.377 31.823 -0.057 0.000 0.995 318 V HN 0.563 nan 8.190 nan 0.000 0.424 319 L N 3.979 125.000 121.223 -0.337 0.000 2.326 319 L HA 0.498 4.839 4.340 0.000 0.000 0.278 319 L C 0.957 177.548 176.870 -0.466 0.000 1.092 319 L CA -0.136 54.358 54.840 -0.577 0.000 0.810 319 L CB 1.673 43.200 42.059 -0.886 0.000 1.153 319 L HN 0.837 nan 8.230 nan 0.000 0.439 320 S N 2.268 117.617 115.700 -0.585 0.000 2.617 320 S HA 0.230 4.700 4.470 0.000 0.000 0.259 320 S C -1.940 172.427 174.600 -0.388 0.000 1.301 320 S CA -1.037 56.633 58.200 -0.883 0.000 0.984 320 S CB 0.621 62.706 63.200 -1.859 0.000 0.954 320 S HN 0.446 nan 8.310 nan 0.000 0.572 321 P HA 0.010 nan 4.420 nan 0.000 0.231 321 P C 0.722 178.037 177.300 0.025 0.000 1.158 321 P CA 0.784 63.884 63.100 0.000 0.000 0.763 321 P CB -0.120 31.648 31.700 0.115 0.000 0.805 322 E N -1.483 118.612 120.200 -0.175 0.000 2.209 322 E HA -0.198 4.152 4.350 0.000 0.000 0.196 322 E C 0.953 177.414 176.600 -0.232 0.000 0.993 322 E CA 1.070 57.316 56.400 -0.257 0.000 0.819 322 E CB -0.513 29.002 29.700 -0.308 0.000 0.745 322 E HN 0.447 nan 8.360 nan 0.000 0.477 323 Y N -0.246 120.033 120.300 -0.034 0.000 2.546 323 Y HA 0.217 4.767 4.550 0.000 0.000 0.287 323 Y C 0.640 176.766 175.900 0.378 0.000 1.158 323 Y CA 0.384 58.546 58.100 0.104 0.000 1.307 323 Y CB 0.560 38.906 38.460 -0.190 0.000 1.036 323 Y HN -0.065 nan 8.280 nan 0.000 0.532 324 L N 0.336 121.780 121.223 0.370 0.000 2.727 324 L HA 0.195 4.535 4.340 0.000 0.000 0.255 324 L C -1.665 175.350 176.870 0.241 0.000 0.983 324 L CA -0.296 54.745 54.840 0.335 0.000 0.945 324 L CB 0.741 43.026 42.059 0.377 0.000 1.242 324 L HN 0.134 nan 8.230 nan 0.000 0.449 325 W N 4.143 125.392 121.300 -0.085 0.000 2.902 325 W HA 0.462 5.122 4.660 0.000 0.000 0.346 325 W C -1.456 174.983 176.519 -0.134 0.000 1.139 325 W CA -0.387 56.893 57.345 -0.107 0.000 1.139 325 W CB 2.254 31.623 29.460 -0.152 0.000 1.439 325 W HN 0.374 nan 8.180 nan 0.000 0.558 326 D N 2.853 122.884 120.400 -0.614 0.000 2.389 326 D HA 0.070 4.710 4.640 0.000 0.000 0.256 326 D C 0.593 176.700 176.300 -0.321 0.000 1.239 326 D CA -0.099 53.681 54.000 -0.366 0.000 0.925 326 D CB 1.539 42.124 40.800 -0.357 0.000 1.145 326 D HN 0.511 nan 8.370 nan 0.000 0.542 327 Q N 1.943 121.767 119.800 0.039 0.000 2.167 327 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 327 Q C 0.981 177.043 176.000 0.102 0.000 0.970 327 Q CA 1.496 57.421 55.803 0.203 0.000 0.855 327 Q CB 0.476 29.326 28.738 0.186 0.000 0.911 327 Q HN 0.368 nan 8.270 nan 0.000 0.438 328 Q N 0.012 119.830 119.800 0.029 0.000 2.124 328 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 328 Q C 1.698 177.699 176.000 0.003 0.000 0.977 328 Q CA 1.034 56.853 55.803 0.025 0.000 0.850 328 Q CB -0.115 28.628 28.738 0.009 0.000 0.901 328 Q HN 0.279 nan 8.270 nan 0.000 0.429 329 L N -1.277 119.911 121.223 -0.057 0.000 2.307 329 L HA 0.134 4.474 4.340 0.000 0.000 0.211 329 L C 0.997 177.815 176.870 -0.087 0.000 1.099 329 L CA 1.289 56.080 54.840 -0.082 0.000 0.816 329 L CB 0.314 42.293 42.059 -0.134 0.000 0.952 329 L HN 0.182 nan 8.230 nan 0.000 0.455 330 L N -1.916 119.244 121.223 -0.104 0.000 2.966 330 L HA 0.480 4.820 4.340 0.000 0.000 0.262 330 L C 1.180 178.242 176.870 0.320 0.000 1.165 330 L CA 0.129 54.965 54.840 -0.006 0.000 0.978 330 L CB -0.088 41.727 42.059 -0.406 0.000 1.337 330 L HN 0.262 nan 8.230 nan 0.000 0.563 331 G N 0.819 109.809 108.800 0.317 0.000 2.552 331 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 331 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 331 G C -1.091 174.157 174.900 0.580 0.000 1.234 331 G CA 0.176 45.507 45.100 0.386 0.000 0.944 331 G HN 0.198 nan 8.290 nan 0.000 0.568 332 W N 2.543 123.972 121.300 0.214 0.000 2.387 332 W HA 0.592 5.252 4.660 0.000 0.000 0.285 332 W C -2.294 174.234 176.519 0.015 0.000 1.011 332 W CA -2.425 54.952 57.345 0.054 0.000 1.576 332 W CB -0.216 29.246 29.460 0.004 0.000 1.540 332 W HN 0.553 nan 8.180 nan 0.000 0.383 333 P HA 0.225 nan 4.420 nan 0.000 0.269 333 P C 0.831 178.226 177.300 0.158 0.000 1.215 333 P CA 0.325 63.565 63.100 0.233 0.000 0.780 333 P CB 0.973 32.832 31.700 0.266 0.000 0.898 334 A N 1.858 124.721 122.820 0.073 0.000 1.972 334 A HA -0.151 4.169 4.320 0.000 0.000 0.219 334 A C 2.045 179.639 177.584 0.017 0.000 1.169 334 A CA 1.677 53.719 52.037 0.007 0.000 0.635 334 A CB -1.334 17.658 19.000 -0.014 0.000 0.810 334 A HN 0.464 nan 8.150 nan 0.000 0.446 335 V N -0.196 119.738 119.914 0.033 0.000 2.867 335 V HA 0.006 4.126 4.120 0.000 0.000 0.260 335 V C 0.618 176.725 176.094 0.021 0.000 1.099 335 V CA 0.979 63.270 62.300 -0.015 0.000 1.122 335 V CB -0.427 31.402 31.823 0.011 0.000 0.708 335 V HN 0.441 nan 8.190 nan 0.000 0.490 336 L N 0.926 122.175 121.223 0.043 0.000 2.272 336 L HA 0.419 4.759 4.340 0.000 0.000 0.284 336 L C 1.340 178.334 176.870 0.206 0.000 1.045 336 L CA -0.207 54.650 54.840 0.029 0.000 0.842 336 L CB 0.974 42.845 42.059 -0.313 0.000 1.224 336 L HN 0.121 nan 8.230 nan 0.000 0.430 337 R N 1.544 122.134 120.500 0.150 0.000 2.193 337 R HA 0.089 4.429 4.340 0.000 0.000 0.213 337 R C -0.059 176.377 176.300 0.227 0.000 1.055 337 R CA 0.751 56.947 56.100 0.160 0.000 0.995 337 R CB 0.225 30.567 30.300 0.071 0.000 0.893 337 R HN 0.507 nan 8.270 nan 0.000 0.459 338 K N 0.459 120.925 120.400 0.111 0.000 2.527 338 K HA 0.398 4.718 4.320 0.000 0.000 0.260 338 K C -1.276 175.149 176.600 -0.292 0.000 0.937 338 K CA -0.595 55.688 56.287 -0.006 0.000 0.826 338 K CB 2.516 35.003 32.500 -0.022 0.000 1.359 338 K HN -0.125 nan 8.250 nan 0.000 0.434 339 L N 3.713 124.658 121.223 -0.464 0.000 2.324 339 L HA 0.431 4.772 4.340 0.000 0.000 0.274 339 L C 0.867 177.546 176.870 -0.320 0.000 1.012 339 L CA -0.455 54.055 54.840 -0.550 0.000 0.859 339 L CB 1.070 42.617 42.059 -0.854 0.000 1.224 339 L HN 0.543 nan 8.230 nan 0.000 0.429 340 R N 2.362 122.714 120.500 -0.248 0.000 2.112 340 R HA 0.166 4.506 4.340 0.000 0.000 0.216 340 R C -0.040 176.273 176.300 0.022 0.000 1.080 340 R CA 0.877 56.885 56.100 -0.154 0.000 0.996 340 R CB 0.461 30.589 30.300 -0.287 0.000 0.902 340 R HN 0.324 nan 8.270 nan 0.000 0.449 341 F N 1.764 121.606 119.950 -0.181 0.000 2.579 341 F HA 0.291 4.818 4.527 0.000 0.000 0.325 341 F C -0.828 174.888 175.800 -0.139 0.000 1.162 341 F CA -0.765 57.082 58.000 -0.255 0.000 0.946 341 F CB 1.826 40.686 39.000 -0.233 0.000 1.211 341 F HN -0.111 nan 8.300 nan 0.000 0.447 342 T N 2.377 116.703 114.554 -0.380 0.000 2.906 342 T HA 0.819 5.169 4.350 0.000 0.000 0.295 342 T C -0.360 174.110 174.700 -0.384 0.000 1.075 342 T CA -0.902 61.025 62.100 -0.289 0.000 1.005 342 T CB 1.668 70.463 68.868 -0.122 0.000 1.136 342 T HN 0.776 nan 8.240 nan 0.000 0.498 343 A N 1.436 124.093 122.820 -0.272 0.000 2.407 343 A HA 0.586 4.906 4.320 0.000 0.000 0.248 343 A C 0.702 178.199 177.584 -0.144 0.000 1.082 343 A CA -0.473 51.419 52.037 -0.242 0.000 0.785 343 A CB -0.322 18.562 19.000 -0.193 0.000 1.020 343 A HN 1.656 nan 8.150 nan 0.000 0.489 344 V N 1.805 121.656 119.914 -0.106 0.000 2.432 344 V HA 0.538 4.658 4.120 0.000 0.000 0.275 344 V C -1.442 174.683 176.094 0.051 0.000 1.043 344 V CA -1.580 60.729 62.300 0.014 0.000 0.925 344 V CB 0.167 32.072 31.823 0.137 0.000 0.985 344 V HN 0.913 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.134 63.100 0.056 0.000 0.800 345 P CB 0.000 31.728 31.700 0.047 0.000 0.726