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 2ghq_1_B DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVIN LDETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRMGELF ECVLFTASLA KYADPVADLL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLILD NSPASYVFHP DNAVPVASWF DATA SEQUENCE DNMSDTELHD LLPFFEQLSR VDDVYSVLRQ 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.926 176.000 -0.124 0.000 1.003 77 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 77 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 78 Y N 1.367 121.675 120.300 0.014 0.000 2.550 78 Y HA 0.005 4.561 4.550 0.009 0.000 0.343 78 Y C 2.001 177.897 175.900 -0.007 0.000 1.245 78 Y CA 0.298 58.404 58.100 0.010 0.000 1.462 78 Y CB 0.614 39.078 38.460 0.006 0.000 1.340 78 Y HN 0.545 nan 8.280 nan 0.000 0.604 79 L N 1.045 122.375 121.223 0.178 0.000 2.083 79 L HA -0.125 4.221 4.340 0.009 0.000 0.209 79 L C 0.220 177.085 176.870 -0.008 0.000 1.083 79 L CA 1.120 55.981 54.840 0.036 0.000 0.752 79 L CB -0.373 41.663 42.059 -0.038 0.000 0.899 79 L HN 0.429 nan 8.230 nan 0.000 0.433 80 L N -1.360 119.873 121.223 0.016 0.000 2.330 80 L HA 0.430 4.775 4.340 0.009 0.000 0.271 80 L C -2.176 174.702 176.870 0.013 0.000 1.013 80 L CA -2.091 52.735 54.840 -0.023 0.000 0.816 80 L CB 0.833 42.857 42.059 -0.059 0.000 1.287 80 L HN -0.234 nan 8.230 nan 0.000 0.435 81 P HA 0.146 nan 4.420 nan 0.000 0.279 81 P C -0.877 176.420 177.300 -0.005 0.000 1.282 81 P CA -0.696 62.411 63.100 0.011 0.000 0.788 81 P CB 0.408 32.110 31.700 0.002 0.000 1.139 82 E N -0.298 119.901 120.200 -0.000 0.000 2.415 82 E HA 0.241 4.597 4.350 0.009 0.000 0.262 82 E C -0.055 176.533 176.600 -0.019 0.000 1.038 82 E CA -0.002 56.389 56.400 -0.014 0.000 0.921 82 E CB 0.249 29.946 29.700 -0.004 0.000 0.950 82 E HN 0.427 nan 8.360 nan 0.000 0.438 83 A N 3.570 126.373 122.820 -0.028 0.000 2.440 83 A HA 0.095 4.421 4.320 0.009 0.000 0.251 83 A C 0.391 177.965 177.584 -0.016 0.000 1.089 83 A CA -0.184 51.839 52.037 -0.023 0.000 0.779 83 A CB 0.173 19.157 19.000 -0.027 0.000 1.022 83 A HN 0.435 nan 8.150 nan 0.000 0.492 84 K N 1.555 121.948 120.400 -0.013 0.000 2.276 84 K HA 0.266 4.591 4.320 0.009 0.000 0.259 84 K C 1.540 178.133 176.600 -0.013 0.000 1.001 84 K CA 0.272 56.553 56.287 -0.010 0.000 0.927 84 K CB 0.477 32.973 32.500 -0.008 0.000 0.969 84 K HN 0.757 nan 8.250 nan 0.000 0.490 85 A N 2.421 125.234 122.820 -0.012 0.000 1.915 85 A HA -0.293 4.033 4.320 0.009 0.000 0.220 85 A C 1.853 179.427 177.584 -0.018 0.000 1.198 85 A CA 1.935 53.964 52.037 -0.014 0.000 0.647 85 A CB -0.640 18.353 19.000 -0.013 0.000 0.825 85 A HN 0.803 nan 8.150 nan 0.000 0.456 86 Q N -0.168 119.622 119.800 -0.017 0.000 2.541 86 Q HA -0.013 4.333 4.340 0.009 0.000 0.215 86 Q C 0.560 176.545 176.000 -0.024 0.000 0.977 86 Q CA 1.349 57.139 55.803 -0.022 0.000 0.934 86 Q CB -0.028 28.698 28.738 -0.020 0.000 0.988 86 Q HN 0.698 nan 8.270 nan 0.000 0.521 87 D N -1.392 118.996 120.400 -0.020 0.000 2.457 87 D HA 0.008 4.653 4.640 0.009 0.000 0.254 87 D C 1.517 177.806 176.300 -0.017 0.000 1.097 87 D CA 0.905 54.895 54.000 -0.017 0.000 0.870 87 D CB 0.057 40.852 40.800 -0.009 0.000 1.253 87 D HN 0.247 nan 8.370 nan 0.000 0.500 88 S N 0.821 116.510 115.700 -0.020 0.000 2.420 88 S HA -0.172 4.303 4.470 0.009 0.000 0.237 88 S C 1.252 175.838 174.600 -0.022 0.000 1.023 88 S CA 1.148 59.334 58.200 -0.022 0.000 0.991 88 S CB -0.113 63.074 63.200 -0.022 0.000 0.792 88 S HN -0.025 nan 8.310 nan 0.000 0.488 89 D N 1.312 121.697 120.400 -0.025 0.000 2.349 89 D HA 0.227 4.872 4.640 0.009 0.000 0.215 89 D C 0.296 176.578 176.300 -0.030 0.000 1.016 89 D CA 0.416 54.399 54.000 -0.028 0.000 0.870 89 D CB 0.129 40.910 40.800 -0.033 0.000 0.917 89 D HN 0.563 nan 8.370 nan 0.000 0.524 90 K N 0.397 120.783 120.400 -0.024 0.000 2.087 90 K HA 0.272 4.597 4.320 0.009 0.000 0.255 90 K C 0.251 176.877 176.600 0.042 0.000 0.988 90 K CA -0.831 55.448 56.287 -0.013 0.000 0.915 90 K CB 1.719 34.207 32.500 -0.020 0.000 1.043 90 K HN -0.194 nan 8.250 nan 0.000 0.457 91 I N 1.380 122.021 120.570 0.118 0.000 2.634 91 I HA -0.056 4.120 4.170 0.009 0.000 0.284 91 I C 0.468 176.713 176.117 0.213 0.000 1.124 91 I CA -0.517 60.895 61.300 0.188 0.000 1.417 91 I CB 0.514 38.734 38.000 0.367 0.000 1.396 91 I HN 0.685 nan 8.210 nan 0.000 0.571 92 C N 7.601 126.933 119.300 0.053 0.000 2.307 92 C HA 0.634 5.100 4.460 0.009 0.000 0.340 92 C C 0.066 174.988 174.990 -0.114 0.000 1.275 92 C CA -0.275 58.740 59.018 -0.005 0.000 1.811 92 C CB -0.086 27.638 27.740 -0.027 0.000 2.372 92 C HN 0.514 nan 8.230 nan 0.000 0.531 93 V N 7.189 126.989 119.914 -0.190 0.000 2.448 93 V HA 0.401 4.526 4.120 0.009 0.000 0.295 93 V C -0.080 175.937 176.094 -0.129 0.000 1.025 93 V CA -0.490 61.629 62.300 -0.302 0.000 0.859 93 V CB 1.687 33.091 31.823 -0.699 0.000 0.988 93 V HN 0.732 nan 8.190 nan 0.000 0.431 94 V N 6.684 126.564 119.914 -0.057 0.000 2.406 94 V HA 0.446 4.572 4.120 0.009 0.000 0.272 94 V C -0.067 176.054 176.094 0.045 0.000 1.043 94 V CA -0.119 62.206 62.300 0.041 0.000 0.915 94 V CB 1.250 33.149 31.823 0.126 0.000 0.988 94 V HN 0.649 nan 8.190 nan 0.000 0.466 95 I N 5.261 125.869 120.570 0.063 0.000 2.406 95 I HA 0.356 4.532 4.170 0.009 0.000 0.290 95 I C 0.441 176.602 176.117 0.074 0.000 0.999 95 I CA -0.263 61.096 61.300 0.098 0.000 1.124 95 I CB 1.421 39.538 38.000 0.195 0.000 1.289 95 I HN 0.599 nan 8.210 nan 0.000 0.441 96 N N 3.911 122.668 118.700 0.096 0.000 2.424 96 N HA 0.132 4.877 4.740 0.009 0.000 0.257 96 N C 0.210 175.774 175.510 0.089 0.000 1.250 96 N CA -0.293 52.805 53.050 0.080 0.000 0.946 96 N CB 1.451 39.990 38.487 0.087 0.000 1.175 96 N HN 0.489 nan 8.380 nan 0.000 0.477 97 L N 1.135 122.412 121.223 0.089 0.000 2.471 97 L HA 0.310 4.656 4.340 0.009 0.000 0.186 97 L C -0.205 176.760 176.870 0.158 0.000 1.191 97 L CA 1.019 55.933 54.840 0.123 0.000 0.835 97 L CB -0.554 41.575 42.059 0.117 0.000 1.092 97 L HN 0.490 nan 8.230 nan 0.000 0.495 98 D N 1.248 121.750 120.400 0.171 0.000 2.390 98 D HA 0.171 4.817 4.640 0.009 0.000 0.249 98 D C 0.361 176.726 176.300 0.108 0.000 1.144 98 D CA 0.477 54.582 54.000 0.175 0.000 0.880 98 D CB 1.319 42.218 40.800 0.165 0.000 1.182 98 D HN 0.275 nan 8.370 nan 0.000 0.451 99 E N -0.183 120.079 120.200 0.104 0.000 4.028 99 E HA -0.194 4.161 4.350 0.009 0.000 0.343 99 E C 0.866 177.490 176.600 0.041 0.000 0.700 99 E CA 1.729 58.094 56.400 -0.059 0.000 1.288 99 E CB -1.292 28.275 29.700 -0.221 0.000 1.677 99 E HN 0.472 nan 8.360 nan 0.000 0.424 100 T N -1.384 113.223 114.554 0.089 0.000 3.114 100 T HA 0.314 4.669 4.350 0.009 0.000 0.240 100 T C 1.582 176.299 174.700 0.029 0.000 0.983 100 T CA 0.817 62.956 62.100 0.065 0.000 1.151 100 T CB 0.235 69.151 68.868 0.081 0.000 0.974 100 T HN 0.069 nan 8.240 nan 0.000 0.442 101 L N 1.102 122.372 121.223 0.080 0.000 2.537 101 L HA 0.411 4.757 4.340 0.009 0.000 0.224 101 L C 0.399 177.295 176.870 0.043 0.000 1.065 101 L CA -0.096 54.776 54.840 0.053 0.000 0.860 101 L CB 0.762 42.924 42.059 0.172 0.000 1.086 101 L HN 0.167 nan 8.230 nan 0.000 0.482 102 V N -4.088 115.930 119.914 0.173 0.000 3.226 102 V HA 0.573 4.699 4.120 0.009 0.000 0.304 102 V C -1.747 174.610 176.094 0.439 0.000 1.336 102 V CA -0.852 61.613 62.300 0.276 0.000 1.066 102 V CB 2.341 34.296 31.823 0.220 0.000 1.087 102 V HN 0.103 nan 8.190 nan 0.000 0.451 103 H N 0.133 119.416 119.070 0.355 0.000 2.840 103 H HA 0.844 5.406 4.556 0.009 0.000 0.340 103 H C -0.941 174.471 175.328 0.140 0.000 1.004 103 H CA 0.149 56.302 56.048 0.175 0.000 1.288 103 H CB 1.882 31.652 29.762 0.012 0.000 1.607 103 H HN 0.979 nan 8.280 nan 0.000 0.522 104 S N 2.778 118.237 115.700 -0.402 0.000 2.568 104 S HA 0.742 5.218 4.470 0.009 0.000 0.302 104 S C -0.933 173.366 174.600 -0.502 0.000 1.082 104 S CA -0.750 57.265 58.200 -0.309 0.000 1.009 104 S CB 1.764 64.918 63.200 -0.077 0.000 1.069 104 S HN 0.662 nan 8.310 nan 0.000 0.500 105 S N -0.053 115.472 115.700 -0.291 0.000 2.565 105 S HA 0.585 5.060 4.470 0.009 0.000 0.269 105 S C -0.847 173.728 174.600 -0.042 0.000 1.153 105 S CA -0.531 57.544 58.200 -0.208 0.000 0.835 105 S CB 0.439 63.567 63.200 -0.121 0.000 1.122 105 S HN 0.452 nan 8.310 nan 0.000 0.462 106 F N 1.649 121.624 119.950 0.041 0.000 2.664 106 F HA 0.396 4.928 4.527 0.010 0.000 0.296 106 F C 1.558 177.422 175.800 0.107 0.000 1.125 106 F CA 0.338 58.401 58.000 0.105 0.000 1.444 106 F CB 0.237 39.243 39.000 0.009 0.000 1.114 106 F HN 0.340 nan 8.300 nan 0.000 0.576 107 K N 3.717 124.223 120.400 0.176 0.000 2.349 107 K HA 0.119 4.445 4.320 0.009 0.000 0.288 107 K C -2.581 173.875 176.600 -0.239 0.000 1.058 107 K CA -1.945 54.347 56.287 0.009 0.000 0.953 107 K CB 0.386 32.886 32.500 -0.002 0.000 0.997 107 K HN -0.066 nan 8.250 nan 0.000 0.477 108 P HA -0.074 nan 4.420 nan 0.000 0.261 108 P C -0.609 176.259 177.300 -0.720 0.000 1.173 108 P CA -0.004 62.413 63.100 -1.139 0.000 0.760 108 P CB 0.520 31.886 31.700 -0.557 0.000 0.783 109 V N 3.805 123.239 119.914 -0.799 0.000 2.487 109 V HA 0.244 4.370 4.120 0.009 0.000 0.298 109 V C 0.541 176.593 176.094 -0.070 0.000 1.028 109 V CA -0.783 61.380 62.300 -0.229 0.000 0.860 109 V CB 1.531 33.332 31.823 -0.037 0.000 0.991 109 V HN 0.522 nan 8.190 nan 0.000 0.427 110 N N 3.751 122.432 118.700 -0.033 0.000 2.530 110 N HA 0.134 4.880 4.740 0.009 0.000 0.273 110 N C 0.586 176.127 175.510 0.052 0.000 1.173 110 N CA 0.469 53.531 53.050 0.021 0.000 0.967 110 N CB 0.183 38.675 38.487 0.008 0.000 1.109 110 N HN 0.737 nan 8.380 nan 0.000 0.453 111 N N 0.439 119.182 118.700 0.071 0.000 2.740 111 N HA -0.212 4.533 4.740 0.009 0.000 0.248 111 N C -1.228 174.328 175.510 0.077 0.000 1.062 111 N CA 0.844 53.936 53.050 0.070 0.000 0.704 111 N CB -1.297 37.221 38.487 0.052 0.000 0.968 111 N HN 0.687 nan 8.380 nan 0.000 0.547 112 A N -0.397 122.489 122.820 0.109 0.000 2.406 112 A HA 0.156 4.482 4.320 0.009 0.000 0.243 112 A C 1.232 178.836 177.584 0.033 0.000 1.082 112 A CA 0.492 52.587 52.037 0.096 0.000 0.786 112 A CB 0.274 19.389 19.000 0.191 0.000 1.029 112 A HN 0.441 nan 8.150 nan 0.000 0.495 113 D N -0.556 119.790 120.400 -0.089 0.000 2.149 113 D HA 0.107 4.753 4.640 0.009 0.000 0.201 113 D C -0.128 176.139 176.300 -0.055 0.000 0.972 113 D CA 1.813 55.715 54.000 -0.164 0.000 0.835 113 D CB -0.033 40.527 40.800 -0.400 0.000 0.966 113 D HN 0.540 nan 8.370 nan 0.000 0.476 114 F N -1.228 118.764 119.950 0.070 0.000 2.741 114 F HA 0.520 5.053 4.527 0.010 0.000 0.311 114 F C -1.354 174.448 175.800 0.003 0.000 1.149 114 F CA -1.355 56.664 58.000 0.031 0.000 0.930 114 F CB 1.009 40.018 39.000 0.014 0.000 1.312 114 F HN -0.392 nan 8.300 nan 0.000 0.450 115 I N 3.153 123.849 120.570 0.211 0.000 2.466 115 I HA 0.549 4.725 4.170 0.009 0.000 0.289 115 I C -0.940 175.189 176.117 0.020 0.000 1.026 115 I CA -0.947 60.345 61.300 -0.014 0.000 1.078 115 I CB 2.155 40.038 38.000 -0.195 0.000 1.249 115 I HN 0.726 nan 8.210 nan 0.000 0.429 116 I N 4.944 125.528 120.570 0.024 0.000 2.418 116 I HA 0.590 4.765 4.170 0.009 0.000 0.287 116 I C -2.719 173.418 176.117 0.033 0.000 1.008 116 I CA -2.283 59.037 61.300 0.033 0.000 1.104 116 I CB 2.103 40.141 38.000 0.065 0.000 1.264 116 I HN 0.225 nan 8.210 nan 0.000 0.438 117 P HA 0.160 nan 4.420 nan 0.000 0.276 117 P C -0.624 176.723 177.300 0.077 0.000 1.253 117 P CA -0.058 63.066 63.100 0.041 0.000 0.766 117 P CB 1.762 33.468 31.700 0.009 0.000 0.845 118 V N 4.095 124.097 119.914 0.145 0.000 2.409 118 V HA 0.258 4.383 4.120 0.009 0.000 0.291 118 V C 0.526 176.716 176.094 0.160 0.000 1.020 118 V CA -0.668 61.731 62.300 0.164 0.000 0.848 118 V CB 1.600 33.562 31.823 0.232 0.000 0.990 118 V HN 0.542 nan 8.190 nan 0.000 0.430 119 E N 5.017 125.273 120.200 0.092 0.000 2.229 119 E HA 0.559 4.914 4.350 0.009 0.000 0.283 119 E C -1.283 175.374 176.600 0.095 0.000 1.030 119 E CA -0.312 56.124 56.400 0.060 0.000 0.836 119 E CB 0.888 30.598 29.700 0.018 0.000 1.068 119 E HN 0.619 nan 8.360 nan 0.000 0.401 120 I N 4.010 124.653 120.570 0.121 0.000 2.512 120 I HA 0.127 4.302 4.170 0.009 0.000 0.287 120 I C -0.790 175.380 176.117 0.089 0.000 1.069 120 I CA -0.696 60.680 61.300 0.128 0.000 1.056 120 I CB 1.899 40.016 38.000 0.194 0.000 1.229 120 I HN 0.568 nan 8.210 nan 0.000 0.429 121 D N 4.909 125.340 120.400 0.052 0.000 2.772 121 D HA -0.180 4.466 4.640 0.009 0.000 0.233 121 D C 1.198 177.507 176.300 0.015 0.000 1.143 121 D CA 1.866 55.886 54.000 0.033 0.000 0.700 121 D CB -0.923 39.902 40.800 0.040 0.000 1.076 121 D HN 1.155 nan 8.370 nan 0.000 0.430 122 G N -2.303 106.501 108.800 0.007 0.000 2.220 122 G HA2 -0.345 3.621 3.960 0.009 0.000 0.269 122 G HA3 -0.345 3.621 3.960 0.009 0.000 0.269 122 G C 0.447 175.321 174.900 -0.043 0.000 0.977 122 G CA 0.462 45.553 45.100 -0.014 0.000 0.634 122 G HN 0.704 nan 8.290 nan 0.000 0.539 123 V N 1.373 121.250 119.914 -0.062 0.000 2.407 123 V HA 0.534 4.659 4.120 0.009 0.000 0.278 123 V C 0.779 176.687 176.094 -0.310 0.000 1.037 123 V CA -0.751 61.438 62.300 -0.185 0.000 0.900 123 V CB 1.810 33.510 31.823 -0.205 0.000 0.983 123 V HN 0.221 nan 8.190 nan 0.000 0.459 124 V N 5.944 125.682 119.914 -0.294 0.000 2.488 124 V HA 0.325 4.450 4.120 0.009 0.000 0.277 124 V C 0.010 175.882 176.094 -0.371 0.000 1.046 124 V CA -0.309 61.858 62.300 -0.221 0.000 0.986 124 V CB 0.382 32.144 31.823 -0.101 0.000 0.989 124 V HN 0.789 nan 8.190 nan 0.000 0.475 125 H N 3.648 122.757 119.070 0.065 0.000 2.622 125 H HA 0.457 5.019 4.556 0.009 0.000 0.363 125 H C -0.687 174.752 175.328 0.186 0.000 1.151 125 H CA -0.862 55.245 56.048 0.098 0.000 1.184 125 H CB 2.088 31.863 29.762 0.022 0.000 1.643 125 H HN 0.523 nan 8.280 nan 0.000 0.531 126 Q N 1.922 121.897 119.800 0.293 0.000 2.279 126 Q HA 0.278 4.624 4.340 0.009 0.000 0.256 126 Q C -0.265 175.829 176.000 0.156 0.000 0.937 126 Q CA -0.613 55.250 55.803 0.101 0.000 0.933 126 Q CB 2.178 30.868 28.738 -0.079 0.000 1.189 126 Q HN 0.294 nan 8.270 nan 0.000 0.417 127 V N 4.410 124.328 119.914 0.006 0.000 2.347 127 V HA 0.232 4.358 4.120 0.009 0.000 0.280 127 V C -0.804 175.242 176.094 -0.080 0.000 1.021 127 V CA -0.724 61.565 62.300 -0.019 0.000 0.847 127 V CB 0.232 32.026 31.823 -0.049 0.000 0.990 127 V HN 0.557 nan 8.190 nan 0.000 0.444 128 Y N 3.799 124.116 120.300 0.029 0.000 2.365 128 Y HA 0.510 5.065 4.550 0.009 0.000 0.340 128 Y C 0.275 176.168 175.900 -0.012 0.000 1.016 128 Y CA -0.572 57.547 58.100 0.032 0.000 1.196 128 Y CB 1.299 39.773 38.460 0.024 0.000 1.167 128 Y HN 0.371 nan 8.280 nan 0.000 0.509 129 V N 5.764 125.730 119.914 0.087 0.000 2.459 129 V HA 0.423 4.548 4.120 0.009 0.000 0.295 129 V C -0.260 175.746 176.094 -0.146 0.000 1.029 129 V CA -1.026 61.258 62.300 -0.025 0.000 0.874 129 V CB 1.618 33.423 31.823 -0.030 0.000 0.985 129 V HN 0.587 nan 8.190 nan 0.000 0.438 130 L N 4.563 125.790 121.223 0.007 0.000 2.322 130 L HA 0.558 4.904 4.340 0.009 0.000 0.281 130 L C 0.020 176.998 176.870 0.180 0.000 1.014 130 L CA -0.667 54.240 54.840 0.112 0.000 0.815 130 L CB 1.865 44.105 42.059 0.302 0.000 1.247 130 L HN 0.567 nan 8.230 nan 0.000 0.421 131 K N 2.935 123.330 120.400 -0.008 0.000 2.205 131 K HA 0.341 4.667 4.320 0.009 0.000 0.279 131 K C -0.206 176.152 176.600 -0.404 0.000 1.027 131 K CA -0.616 55.603 56.287 -0.114 0.000 0.932 131 K CB 1.312 33.749 32.500 -0.105 0.000 1.032 131 K HN 0.421 nan 8.250 nan 0.000 0.466 132 R N 3.257 123.285 120.500 -0.787 0.000 2.543 132 R HA 0.107 4.452 4.340 0.009 0.000 0.277 132 R C -2.305 173.575 176.300 -0.700 0.000 1.074 132 R CA -1.382 53.797 56.100 -1.535 0.000 1.076 132 R CB 0.338 29.875 30.300 -1.272 0.000 0.993 132 R HN 0.296 nan 8.270 nan 0.000 0.459 133 P HA -0.062 nan 4.420 nan 0.000 0.267 133 P C -0.941 176.242 177.300 -0.195 0.000 1.200 133 P CA 0.614 63.511 63.100 -0.338 0.000 0.772 133 P CB 0.336 31.898 31.700 -0.230 0.000 0.855 134 H N -1.367 117.655 119.070 -0.081 0.000 3.179 134 H HA -0.159 4.402 4.556 0.008 0.000 0.250 134 H C 1.179 176.524 175.328 0.027 0.000 1.142 134 H CA 0.536 56.579 56.048 -0.007 0.000 1.165 134 H CB -1.954 27.832 29.762 0.041 0.000 1.253 134 H HN 0.258 nan 8.280 nan 0.000 0.325 135 V N 1.001 120.946 119.914 0.051 0.000 2.490 135 V HA -0.195 3.931 4.120 0.009 0.000 0.250 135 V C 1.915 178.120 176.094 0.185 0.000 1.061 135 V CA 2.533 64.900 62.300 0.111 0.000 1.064 135 V CB -0.003 31.845 31.823 0.042 0.000 0.670 135 V HN 0.327 nan 8.190 nan 0.000 0.461 136 D N -0.292 120.212 120.400 0.173 0.000 2.097 136 D HA -0.202 4.443 4.640 0.009 0.000 0.197 136 D C 2.055 178.294 176.300 -0.103 0.000 0.984 136 D CA 1.748 55.879 54.000 0.217 0.000 0.826 136 D CB -0.224 40.792 40.800 0.361 0.000 0.973 136 D HN 0.725 nan 8.370 nan 0.000 0.460 137 E N -0.122 120.084 120.200 0.011 0.000 2.077 137 E HA -0.198 4.158 4.350 0.009 0.000 0.193 137 E C 2.064 178.624 176.600 -0.067 0.000 0.989 137 E CA 0.573 56.948 56.400 -0.041 0.000 0.800 137 E CB -0.226 29.545 29.700 0.119 0.000 0.746 137 E HN 0.169 nan 8.360 nan 0.000 0.452 138 F N 1.438 121.329 119.950 -0.098 0.000 2.051 138 F HA -0.156 4.376 4.527 0.008 0.000 0.296 138 F C 2.022 177.697 175.800 -0.209 0.000 1.122 138 F CA 1.557 59.497 58.000 -0.101 0.000 1.201 138 F CB -0.358 38.624 39.000 -0.030 0.000 0.978 138 F HN 0.003 nan 8.300 nan 0.000 0.472 139 L N 0.047 121.140 121.223 -0.217 0.000 2.083 139 L HA -0.219 4.126 4.340 0.009 0.000 0.209 139 L C 2.639 179.123 176.870 -0.644 0.000 1.083 139 L CA 1.383 55.978 54.840 -0.409 0.000 0.752 139 L CB -0.798 41.166 42.059 -0.158 0.000 0.899 139 L HN 0.317 nan 8.230 nan 0.000 0.433 140 Q N 0.571 119.777 119.800 -0.989 0.000 2.079 140 Q HA -0.247 4.099 4.340 0.009 0.000 0.200 140 Q C 2.273 177.903 176.000 -0.618 0.000 0.974 140 Q CA 1.653 56.746 55.803 -1.184 0.000 0.840 140 Q CB -0.009 27.820 28.738 -1.514 0.000 0.898 140 Q HN 0.238 nan 8.270 nan 0.000 0.430 141 R N -0.130 120.076 120.500 -0.490 0.000 2.073 141 R HA 0.024 4.369 4.340 0.009 0.000 0.229 141 R C 2.248 178.335 176.300 -0.354 0.000 1.120 141 R CA 1.346 57.236 56.100 -0.349 0.000 0.967 141 R CB -0.466 29.680 30.300 -0.257 0.000 0.862 141 R HN 0.222 nan 8.270 nan 0.000 0.436 142 M N -0.403 118.911 119.600 -0.477 0.000 2.149 142 M HA -0.001 4.485 4.480 0.009 0.000 0.261 142 M C 2.139 178.310 176.300 -0.215 0.000 1.064 142 M CA 1.855 56.923 55.300 -0.388 0.000 1.102 142 M CB -1.435 30.740 32.600 -0.709 0.000 1.369 142 M HN 0.395 nan 8.290 nan 0.000 0.408 143 G N 0.001 108.635 108.800 -0.277 0.000 2.450 143 G HA2 -0.211 3.755 3.960 0.009 0.000 0.220 143 G HA3 -0.211 3.755 3.960 0.009 0.000 0.220 143 G C 1.519 176.334 174.900 -0.142 0.000 1.130 143 G CA 0.788 45.780 45.100 -0.180 0.000 0.760 143 G HN 0.552 nan 8.290 nan 0.000 0.557 144 E N -0.233 119.853 120.200 -0.189 0.000 2.122 144 E HA 0.116 4.472 4.350 0.009 0.000 0.190 144 E C 2.512 178.979 176.600 -0.222 0.000 0.977 144 E CA 0.107 56.402 56.400 -0.175 0.000 0.820 144 E CB -0.083 29.509 29.700 -0.181 0.000 0.770 144 E HN 0.355 nan 8.360 nan 0.000 0.462 145 L N -0.131 120.905 121.223 -0.312 0.000 2.156 145 L HA -0.003 4.342 4.340 0.009 0.000 0.208 145 L C 0.437 176.830 176.870 -0.795 0.000 1.095 145 L CA 0.744 55.224 54.840 -0.600 0.000 0.770 145 L CB 0.038 41.612 42.059 -0.808 0.000 0.914 145 L HN 0.004 nan 8.230 nan 0.000 0.439 146 F N -2.058 117.800 119.950 -0.154 0.000 2.790 146 F HA 0.303 4.834 4.527 0.008 0.000 0.337 146 F C 0.192 175.930 175.800 -0.103 0.000 1.163 146 F CA -1.158 56.767 58.000 -0.125 0.000 0.997 146 F CB 0.968 39.879 39.000 -0.148 0.000 1.437 146 F HN -0.319 nan 8.300 nan 0.000 0.512 147 E N 1.258 121.562 120.200 0.172 0.000 2.014 147 E HA 0.365 4.720 4.350 0.009 0.000 0.275 147 E C -1.466 175.174 176.600 0.066 0.000 0.997 147 E CA -0.354 56.089 56.400 0.072 0.000 0.804 147 E CB 0.478 30.200 29.700 0.037 0.000 1.090 147 E HN 0.591 nan 8.360 nan 0.000 0.401 148 C N 4.094 123.436 119.300 0.069 0.000 2.435 148 C HA 0.438 4.903 4.460 0.009 0.000 0.375 148 C C 0.052 175.127 174.990 0.142 0.000 1.281 148 C CA -0.742 58.330 59.018 0.089 0.000 1.963 148 C CB 0.169 27.980 27.740 0.118 0.000 2.490 148 C HN 0.497 nan 8.230 nan 0.000 0.557 149 V N 4.765 124.729 119.914 0.082 0.000 2.531 149 V HA 0.357 4.482 4.120 0.009 0.000 0.301 149 V C -0.271 175.762 176.094 -0.101 0.000 1.034 149 V CA -0.514 61.780 62.300 -0.010 0.000 0.865 149 V CB 1.614 33.395 31.823 -0.070 0.000 0.995 149 V HN 0.697 nan 8.190 nan 0.000 0.424 150 L N 5.417 126.421 121.223 -0.366 0.000 2.319 150 L HA 0.560 4.905 4.340 0.009 0.000 0.280 150 L C -1.105 175.580 176.870 -0.308 0.000 1.099 150 L CA 0.415 54.911 54.840 -0.573 0.000 0.828 150 L CB 0.526 41.932 42.059 -1.088 0.000 1.150 150 L HN 0.550 nan 8.230 nan 0.000 0.442 151 F N 4.634 124.418 119.950 -0.277 0.000 2.659 151 F HA 0.521 5.053 4.527 0.009 0.000 0.342 151 F C -0.383 175.339 175.800 -0.129 0.000 1.168 151 F CA -0.522 57.355 58.000 -0.205 0.000 1.003 151 F CB 1.419 40.350 39.000 -0.115 0.000 1.267 151 F HN 0.551 nan 8.300 nan 0.000 0.463 152 T N 2.939 117.638 114.554 0.243 0.000 2.916 152 T HA 0.708 5.064 4.350 0.009 0.000 0.292 152 T C 0.255 175.043 174.700 0.147 0.000 1.055 152 T CA 0.071 62.257 62.100 0.143 0.000 1.009 152 T CB 1.713 70.660 68.868 0.131 0.000 1.118 152 T HN 0.616 nan 8.240 nan 0.000 0.497 153 A N 2.353 125.197 122.820 0.039 0.000 2.307 153 A HA 0.490 4.816 4.320 0.009 0.000 0.218 153 A C 1.092 178.600 177.584 -0.127 0.000 1.228 153 A CA -0.152 51.810 52.037 -0.125 0.000 0.857 153 A CB -0.274 18.569 19.000 -0.263 0.000 0.897 153 A HN 0.655 nan 8.150 nan 0.000 0.495 154 S N -0.607 115.135 115.700 0.069 0.000 2.661 154 S HA 0.600 5.075 4.470 0.009 0.000 0.265 154 S C 0.018 174.711 174.600 0.155 0.000 1.225 154 S CA -0.349 57.926 58.200 0.126 0.000 0.986 154 S CB 0.538 63.946 63.200 0.347 0.000 1.008 154 S HN 0.378 nan 8.310 nan 0.000 0.565 155 L N 1.139 122.436 121.223 0.124 0.000 2.322 155 L HA 0.424 4.770 4.340 0.009 0.000 0.279 155 L C 1.421 178.211 176.870 -0.134 0.000 1.036 155 L CA -0.681 54.164 54.840 0.007 0.000 0.807 155 L CB 1.007 43.062 42.059 -0.005 0.000 1.226 155 L HN 0.847 nan 8.230 nan 0.000 0.433 156 A N 3.069 125.535 122.820 -0.591 0.000 1.948 156 A HA -0.234 4.091 4.320 0.009 0.000 0.220 156 A C 2.080 179.409 177.584 -0.424 0.000 1.177 156 A CA 2.163 53.560 52.037 -1.067 0.000 0.636 156 A CB -0.572 17.624 19.000 -1.339 0.000 0.815 156 A HN 0.930 nan 8.150 nan 0.000 0.449 157 K N -1.879 118.387 120.400 -0.224 0.000 2.281 157 K HA -0.216 4.110 4.320 0.009 0.000 0.203 157 K C 1.828 178.426 176.600 -0.004 0.000 1.046 157 K CA 1.861 58.094 56.287 -0.090 0.000 0.938 157 K CB -0.452 32.031 32.500 -0.027 0.000 0.737 157 K HN 0.639 nan 8.250 nan 0.000 0.458 158 Y N 0.711 120.953 120.300 -0.096 0.000 2.382 158 Y HA 0.325 4.880 4.550 0.009 0.000 0.292 158 Y C 2.436 178.325 175.900 -0.017 0.000 1.151 158 Y CA 0.468 58.540 58.100 -0.047 0.000 1.198 158 Y CB -0.413 38.020 38.460 -0.046 0.000 1.195 158 Y HN 0.005 nan 8.280 nan 0.000 0.530 159 A N 0.745 123.352 122.820 -0.355 0.000 1.908 159 A HA -0.192 4.133 4.320 0.009 0.000 0.218 159 A C 1.936 179.439 177.584 -0.136 0.000 1.181 159 A CA 2.141 54.001 52.037 -0.295 0.000 0.627 159 A CB -0.974 18.144 19.000 0.197 0.000 0.818 159 A HN 0.598 nan 8.150 nan 0.000 0.445 160 D N -0.488 119.844 120.400 -0.112 0.000 2.084 160 D HA -0.086 4.559 4.640 0.009 0.000 0.194 160 D C -0.298 175.947 176.300 -0.090 0.000 0.990 160 D CA 1.702 55.676 54.000 -0.043 0.000 0.826 160 D CB -1.390 39.362 40.800 -0.081 0.000 0.971 160 D HN 0.273 nan 8.370 nan 0.000 0.453 161 P HA -0.097 nan 4.420 nan 0.000 0.215 161 P C 1.850 179.021 177.300 -0.215 0.000 1.153 161 P CA 0.711 63.719 63.100 -0.154 0.000 0.853 161 P CB 0.101 31.724 31.700 -0.129 0.000 0.788 162 V N 0.224 119.997 119.914 -0.236 0.000 2.295 162 V HA -0.260 3.865 4.120 0.009 0.000 0.246 162 V C 2.483 178.517 176.094 -0.101 0.000 1.049 162 V CA 2.317 64.506 62.300 -0.185 0.000 1.024 162 V CB -1.768 29.936 31.823 -0.199 0.000 0.648 162 V HN 0.103 nan 8.190 nan 0.000 0.447 163 A N -0.227 122.574 122.820 -0.033 0.000 1.933 163 A HA -0.249 4.077 4.320 0.009 0.000 0.218 163 A C 1.979 179.596 177.584 0.055 0.000 1.175 163 A CA 1.953 54.059 52.037 0.114 0.000 0.628 163 A CB -0.597 18.482 19.000 0.132 0.000 0.814 163 A HN 0.552 nan 8.150 nan 0.000 0.444 164 D N 0.047 120.418 120.400 -0.047 0.000 2.144 164 D HA -0.108 4.537 4.640 0.009 0.000 0.199 164 D C 1.908 178.105 176.300 -0.171 0.000 0.984 164 D CA 1.051 54.998 54.000 -0.089 0.000 0.834 164 D CB -0.252 40.483 40.800 -0.107 0.000 0.955 164 D HN 0.479 nan 8.370 nan 0.000 0.465 165 L N 0.067 121.113 121.223 -0.295 0.000 2.131 165 L HA -0.036 4.310 4.340 0.009 0.000 0.206 165 L C 2.562 179.279 176.870 -0.254 0.000 1.087 165 L CA 0.339 54.915 54.840 -0.439 0.000 0.767 165 L CB -0.146 41.282 42.059 -1.051 0.000 0.917 165 L HN 0.031 nan 8.230 nan 0.000 0.441 166 L N -0.277 120.895 121.223 -0.086 0.000 1.988 166 L HA -0.146 4.200 4.340 0.009 0.000 0.207 166 L C 0.899 177.796 176.870 0.044 0.000 1.071 166 L CA 1.012 55.929 54.840 0.129 0.000 0.744 166 L CB -0.211 42.020 42.059 0.287 0.000 0.893 166 L HN 0.219 nan 8.230 nan 0.000 0.433 167 D N 0.543 120.956 120.400 0.023 0.000 2.545 167 D HA -0.030 4.616 4.640 0.009 0.000 0.227 167 D C 0.985 177.119 176.300 -0.277 0.000 1.150 167 D CA 0.176 54.142 54.000 -0.057 0.000 1.046 167 D CB 0.398 41.154 40.800 -0.073 0.000 1.098 167 D HN -0.065 nan 8.370 nan 0.000 0.502 168 K N 1.614 121.537 120.400 -0.796 0.000 2.439 168 K HA -0.044 4.281 4.320 0.009 0.000 0.197 168 K C 0.854 176.864 176.600 -0.984 0.000 1.041 168 K CA 0.448 56.102 56.287 -1.056 0.000 0.970 168 K CB 0.194 31.790 32.500 -1.508 0.000 0.773 168 K HN 0.630 nan 8.250 nan 0.000 0.479 169 W N 0.082 121.322 121.300 -0.100 0.000 3.008 169 W HA 0.231 4.897 4.660 0.010 0.000 0.355 169 W C 0.584 177.039 176.519 -0.106 0.000 1.095 169 W CA -0.049 57.237 57.345 -0.099 0.000 1.738 169 W CB 0.068 29.462 29.460 -0.111 0.000 1.091 169 W HN 0.196 nan 8.180 nan 0.000 0.574 170 G N 1.450 110.283 108.800 0.055 0.000 2.198 170 G HA2 -0.301 3.664 3.960 0.009 0.000 0.257 170 G HA3 -0.301 3.664 3.960 0.009 0.000 0.257 170 G C 1.185 176.092 174.900 0.011 0.000 1.042 170 G CA 0.471 45.587 45.100 0.026 0.000 0.791 170 G HN 0.302 nan 8.290 nan 0.000 0.502 171 A N -0.536 122.252 122.820 -0.054 0.000 1.902 171 A HA 0.339 4.665 4.320 0.009 0.000 0.217 171 A C 0.988 178.497 177.584 -0.126 0.000 1.181 171 A CA 1.171 53.102 52.037 -0.177 0.000 0.623 171 A CB -0.236 18.533 19.000 -0.386 0.000 0.818 171 A HN 0.733 nan 8.150 nan 0.000 0.443 172 F N 0.444 120.416 119.950 0.036 0.000 2.471 172 F HA 0.310 4.843 4.527 0.009 0.000 0.365 172 F C 1.394 177.186 175.800 -0.012 0.000 1.095 172 F CA -0.651 57.348 58.000 -0.000 0.000 1.174 172 F CB 0.543 39.542 39.000 -0.001 0.000 1.105 172 F HN 0.067 nan 8.300 nan 0.000 0.535 173 R N 2.053 122.652 120.500 0.166 0.000 2.210 173 R HA 0.384 4.730 4.340 0.009 0.000 0.203 173 R C 0.319 176.642 176.300 0.039 0.000 1.010 173 R CA 0.341 56.484 56.100 0.073 0.000 1.008 173 R CB -0.227 30.097 30.300 0.039 0.000 0.923 173 R HN 0.584 nan 8.270 nan 0.000 0.469 174 A N 0.604 123.436 122.820 0.020 0.000 2.612 174 A HA 0.729 5.055 4.320 0.009 0.000 0.293 174 A C -1.236 176.244 177.584 -0.173 0.000 1.075 174 A CA -0.781 51.216 52.037 -0.068 0.000 0.680 174 A CB 1.553 20.492 19.000 -0.101 0.000 1.279 174 A HN 0.096 nan 8.150 nan 0.000 0.411 175 R N 0.292 120.632 120.500 -0.266 0.000 2.513 175 R HA 0.685 5.031 4.340 0.009 0.000 0.301 175 R C -1.596 174.217 176.300 -0.811 0.000 0.968 175 R CA -0.437 55.348 56.100 -0.526 0.000 0.872 175 R CB 1.920 31.979 30.300 -0.402 0.000 1.177 175 R HN 0.582 nan 8.270 nan 0.000 0.444 176 L N 3.767 124.398 121.223 -0.986 0.000 2.362 176 L HA 0.592 4.937 4.340 0.009 0.000 0.275 176 L C -0.793 175.548 176.870 -0.882 0.000 0.998 176 L CA -0.688 53.586 54.840 -0.944 0.000 0.820 176 L CB 1.090 42.423 42.059 -1.211 0.000 1.270 176 L HN 0.438 nan 8.230 nan 0.000 0.415 177 F N 0.170 120.108 119.950 -0.019 0.000 2.561 177 F HA 0.495 5.027 4.527 0.009 0.000 0.384 177 F C 1.638 177.513 175.800 0.124 0.000 1.131 177 F CA -0.846 57.190 58.000 0.061 0.000 1.133 177 F CB 0.280 39.289 39.000 0.014 0.000 1.506 177 F HN 0.371 nan 8.300 nan 0.000 0.499 178 R N 0.313 120.976 120.500 0.272 0.000 2.113 178 R HA -0.234 4.112 4.340 0.009 0.000 0.244 178 R C 1.535 177.948 176.300 0.189 0.000 1.142 178 R CA 2.522 58.682 56.100 0.100 0.000 0.953 178 R CB -0.322 29.939 30.300 -0.064 0.000 0.860 178 R HN 0.720 nan 8.270 nan 0.000 0.438 179 E N -0.217 120.099 120.200 0.193 0.000 2.267 179 E HA -0.103 4.253 4.350 0.009 0.000 0.197 179 E C 1.612 178.337 176.600 0.209 0.000 0.998 179 E CA 1.427 57.937 56.400 0.183 0.000 0.830 179 E CB 0.043 29.830 29.700 0.145 0.000 0.751 179 E HN 0.206 nan 8.360 nan 0.000 0.491 180 S N -0.349 115.498 115.700 0.245 0.000 2.575 180 S HA 0.086 4.562 4.470 0.009 0.000 0.215 180 S C 0.516 175.388 174.600 0.453 0.000 0.966 180 S CA -0.287 58.069 58.200 0.260 0.000 0.911 180 S CB 0.030 63.265 63.200 0.060 0.000 0.780 180 S HN 0.269 nan 8.310 nan 0.000 0.514 181 C N 1.167 120.722 119.300 0.426 0.000 2.422 181 C HA 0.630 5.095 4.460 0.009 0.000 0.364 181 C C 0.682 175.874 174.990 0.337 0.000 1.251 181 C CA -1.032 58.199 59.018 0.353 0.000 2.441 181 C CB 0.848 28.792 27.740 0.339 0.000 2.393 181 C HN 0.279 nan 8.230 nan 0.000 0.606 182 V N 2.754 122.840 119.914 0.287 0.000 2.370 182 V HA 0.465 4.591 4.120 0.009 0.000 0.283 182 V C -0.832 175.430 176.094 0.279 0.000 1.023 182 V CA -0.313 62.155 62.300 0.280 0.000 0.857 182 V CB 0.767 32.753 31.823 0.272 0.000 0.985 182 V HN 0.693 nan 8.190 nan 0.000 0.443 183 F N 8.232 128.218 119.950 0.059 0.000 2.434 183 F HA 0.422 4.955 4.527 0.009 0.000 0.358 183 F C -0.005 175.791 175.800 -0.007 0.000 1.136 183 F CA -0.176 57.739 58.000 -0.142 0.000 1.157 183 F CB -0.096 38.776 39.000 -0.212 0.000 1.167 183 F HN 0.715 nan 8.300 nan 0.000 0.539 184 H N 6.479 125.323 119.070 -0.377 0.000 2.727 184 H HA 0.335 4.896 4.556 0.009 0.000 0.330 184 H C 0.168 175.236 175.328 -0.433 0.000 0.986 184 H CA -0.637 55.235 56.048 -0.293 0.000 1.251 184 H CB 0.566 30.271 29.762 -0.094 0.000 1.493 184 H HN 0.814 nan 8.280 nan 0.000 0.515 185 R N 3.277 123.287 120.500 -0.817 0.000 3.333 185 R HA -0.223 4.122 4.340 0.009 0.000 0.256 185 R C 0.956 176.889 176.300 -0.612 0.000 1.010 185 R CA 0.883 56.572 56.100 -0.685 0.000 0.680 185 R CB -1.829 28.036 30.300 -0.725 0.000 1.102 185 R HN 1.089 nan 8.270 nan 0.000 0.440 186 G N -1.216 107.023 108.800 -0.935 0.000 2.179 186 G HA2 -0.365 3.601 3.960 0.009 0.000 0.260 186 G HA3 -0.365 3.601 3.960 0.009 0.000 0.260 186 G C -0.081 174.482 174.900 -0.562 0.000 0.977 186 G CA 0.526 45.155 45.100 -0.784 0.000 0.641 186 G HN 0.560 nan 8.290 nan 0.000 0.533 187 N N -0.991 117.360 118.700 -0.582 0.000 2.272 187 N HA 0.617 5.362 4.740 0.009 0.000 0.305 187 N C -1.072 174.329 175.510 -0.182 0.000 1.103 187 N CA -0.779 52.130 53.050 -0.234 0.000 0.791 187 N CB 1.071 39.466 38.487 -0.152 0.000 1.356 187 N HN 0.125 nan 8.380 nan 0.000 0.486 188 Y N 0.774 121.156 120.300 0.137 0.000 2.452 188 Y HA 0.298 4.854 4.550 0.009 0.000 0.348 188 Y C -0.076 175.811 175.900 -0.022 0.000 0.985 188 Y CA -0.562 57.627 58.100 0.148 0.000 1.214 188 Y CB 0.519 39.065 38.460 0.143 0.000 1.136 188 Y HN 0.136 nan 8.280 nan 0.000 0.523 189 V N 4.588 124.534 119.914 0.054 0.000 2.472 189 V HA 0.298 4.424 4.120 0.009 0.000 0.290 189 V C -0.300 175.726 176.094 -0.114 0.000 1.037 189 V CA -1.327 60.899 62.300 -0.123 0.000 0.908 189 V CB 1.570 33.170 31.823 -0.372 0.000 0.985 189 V HN 0.482 nan 8.190 nan 0.000 0.454 190 K N 2.889 123.148 120.400 -0.236 0.000 2.231 190 K HA 0.242 4.567 4.320 0.009 0.000 0.275 190 K C -0.254 176.300 176.600 -0.077 0.000 1.105 190 K CA -0.143 55.859 56.287 -0.477 0.000 0.931 190 K CB -0.028 32.010 32.500 -0.770 0.000 1.296 190 K HN 0.558 nan 8.250 nan 0.000 0.446 191 D N 3.763 124.242 120.400 0.131 0.000 2.383 191 D HA 0.020 4.665 4.640 0.009 0.000 0.245 191 D C 0.763 177.177 176.300 0.190 0.000 1.263 191 D CA -0.005 54.190 54.000 0.325 0.000 0.936 191 D CB 0.409 41.450 40.800 0.401 0.000 1.053 191 D HN 0.427 nan 8.370 nan 0.000 0.507 192 L N 2.130 123.264 121.223 -0.149 0.000 2.187 192 L HA -0.180 4.165 4.340 0.009 0.000 0.213 192 L C 2.168 178.992 176.870 -0.076 0.000 1.100 192 L CA 0.650 55.347 54.840 -0.238 0.000 0.765 192 L CB -0.343 41.363 42.059 -0.588 0.000 0.904 192 L HN 0.288 nan 8.230 nan 0.000 0.437 193 S N -0.519 115.205 115.700 0.041 0.000 2.442 193 S HA -0.170 4.306 4.470 0.009 0.000 0.236 193 S C 1.959 176.702 174.600 0.239 0.000 1.007 193 S CA 0.999 59.315 58.200 0.194 0.000 0.965 193 S CB -0.246 63.126 63.200 0.287 0.000 0.773 193 S HN 0.381 nan 8.310 nan 0.000 0.504 194 R N 0.239 120.885 120.500 0.243 0.000 2.317 194 R HA 0.199 4.544 4.340 0.009 0.000 0.208 194 R C 1.342 177.835 176.300 0.320 0.000 0.914 194 R CA -0.002 56.275 56.100 0.293 0.000 1.060 194 R CB -0.073 30.362 30.300 0.225 0.000 1.015 194 R HN 0.191 nan 8.270 nan 0.000 0.498 195 L N -0.142 121.196 121.223 0.192 0.000 2.027 195 L HA 0.108 4.454 4.340 0.009 0.000 0.206 195 L C 1.385 178.228 176.870 -0.045 0.000 1.074 195 L CA 2.434 57.317 54.840 0.072 0.000 0.745 195 L CB -0.524 41.547 42.059 0.020 0.000 0.898 195 L HN 0.476 nan 8.230 nan 0.000 0.433 196 G N -0.844 107.779 108.800 -0.295 0.000 2.145 196 G HA2 -0.169 3.797 3.960 0.009 0.000 0.176 196 G HA3 -0.169 3.797 3.960 0.009 0.000 0.176 196 G C 0.159 174.784 174.900 -0.458 0.000 1.013 196 G CA -0.321 44.238 45.100 -0.903 0.000 0.689 196 G HN 0.195 nan 8.290 nan 0.000 0.506 197 R N 0.184 120.526 120.500 -0.263 0.000 2.744 197 R HA 0.392 4.738 4.340 0.009 0.000 0.279 197 R C -1.032 175.205 176.300 -0.105 0.000 0.977 197 R CA -0.988 55.019 56.100 -0.155 0.000 0.906 197 R CB 1.337 31.578 30.300 -0.099 0.000 1.197 197 R HN 0.235 nan 8.270 nan 0.000 0.463 198 D N 2.790 123.146 120.400 -0.074 0.000 2.412 198 D HA -0.026 4.620 4.640 0.009 0.000 0.257 198 D C 1.194 177.482 176.300 -0.019 0.000 1.217 198 D CA 0.173 54.156 54.000 -0.030 0.000 0.897 198 D CB 0.871 41.658 40.800 -0.022 0.000 1.132 198 D HN 0.441 nan 8.370 nan 0.000 0.493 199 L N 3.982 125.223 121.223 0.030 0.000 2.349 199 L HA -0.145 4.201 4.340 0.009 0.000 0.220 199 L C 2.331 179.161 176.870 -0.067 0.000 1.130 199 L CA 0.798 55.667 54.840 0.049 0.000 0.791 199 L CB -0.189 41.988 42.059 0.197 0.000 0.918 199 L HN 0.330 nan 8.230 nan 0.000 0.444 200 R N -0.050 120.422 120.500 -0.048 0.000 2.307 200 R HA 0.023 4.369 4.340 0.009 0.000 0.199 200 R C 0.848 177.016 176.300 -0.221 0.000 1.000 200 R CA 0.410 56.386 56.100 -0.207 0.000 1.023 200 R CB 0.086 30.389 30.300 0.005 0.000 0.908 200 R HN 0.318 nan 8.270 nan 0.000 0.473 201 R N 0.415 120.832 120.500 -0.139 0.000 2.727 201 R HA 0.259 4.604 4.340 0.009 0.000 0.410 201 R C -1.161 175.088 176.300 -0.085 0.000 1.101 201 R CA -0.107 55.936 56.100 -0.095 0.000 1.045 201 R CB 1.470 31.742 30.300 -0.048 0.000 1.380 201 R HN -0.122 nan 8.270 nan 0.000 0.587 202 V N 1.449 121.284 119.914 -0.130 0.000 2.789 202 V HA 0.535 4.660 4.120 0.009 0.000 0.311 202 V C -0.501 175.513 176.094 -0.134 0.000 1.073 202 V CA -0.791 61.443 62.300 -0.109 0.000 0.921 202 V CB 2.774 34.546 31.823 -0.086 0.000 1.009 202 V HN 0.179 nan 8.190 nan 0.000 0.426 203 L N 4.343 125.489 121.223 -0.129 0.000 2.371 203 L HA 0.701 5.046 4.340 0.009 0.000 0.262 203 L C -0.944 175.880 176.870 -0.077 0.000 1.006 203 L CA -0.632 54.139 54.840 -0.115 0.000 0.818 203 L CB 2.589 44.566 42.059 -0.136 0.000 1.354 203 L HN 0.582 nan 8.230 nan 0.000 0.415 204 I N 2.383 122.925 120.570 -0.047 0.000 2.499 204 I HA 0.430 4.605 4.170 0.009 0.000 0.288 204 I C -1.731 174.404 176.117 0.030 0.000 1.048 204 I CA -0.777 60.520 61.300 -0.005 0.000 1.062 204 I CB 2.056 40.066 38.000 0.018 0.000 1.238 204 I HN 0.482 nan 8.210 nan 0.000 0.426 205 L N 8.359 129.640 121.223 0.097 0.000 2.295 205 L HA 0.627 4.973 4.340 0.009 0.000 0.281 205 L C -1.307 175.662 176.870 0.166 0.000 1.018 205 L CA 0.327 55.270 54.840 0.172 0.000 0.841 205 L CB 0.818 43.025 42.059 0.245 0.000 1.218 205 L HN 0.594 nan 8.230 nan 0.000 0.424 206 D N 2.285 122.812 120.400 0.213 0.000 2.661 206 D HA 0.237 4.882 4.640 0.009 0.000 0.228 206 D C 0.197 176.624 176.300 0.213 0.000 1.183 206 D CA -0.262 53.862 54.000 0.207 0.000 0.844 206 D CB 1.838 42.779 40.800 0.236 0.000 1.555 206 D HN 0.650 nan 8.370 nan 0.000 0.453 207 N N 0.114 118.891 118.700 0.129 0.000 2.424 207 N HA -0.050 4.695 4.740 0.009 0.000 0.178 207 N C -0.215 175.338 175.510 0.072 0.000 1.060 207 N CA -0.067 53.043 53.050 0.100 0.000 0.901 207 N CB 0.318 38.836 38.487 0.052 0.000 0.979 207 N HN -0.021 nan 8.380 nan 0.000 0.451 208 S N 2.214 117.931 115.700 0.028 0.000 2.448 208 S HA 0.317 4.792 4.470 0.009 0.000 0.320 208 S C -1.816 172.615 174.600 -0.281 0.000 1.071 208 S CA -1.110 57.051 58.200 -0.065 0.000 1.113 208 S CB 2.146 65.315 63.200 -0.050 0.000 0.972 208 S HN 0.009 nan 8.310 nan 0.000 0.465 209 P HA -0.157 nan 4.420 nan 0.000 0.217 209 P C 1.355 178.179 177.300 -0.793 0.000 1.148 209 P CA 0.958 63.615 63.100 -0.739 0.000 0.828 209 P CB 0.153 31.716 31.700 -0.228 0.000 0.783 210 A N -0.794 121.788 122.820 -0.397 0.000 2.024 210 A HA -0.189 4.137 4.320 0.009 0.000 0.220 210 A C 2.271 179.658 177.584 -0.328 0.000 1.164 210 A CA 1.995 53.856 52.037 -0.292 0.000 0.643 210 A CB -1.464 17.438 19.000 -0.163 0.000 0.806 210 A HN 0.148 nan 8.150 nan 0.000 0.451 211 S N -1.010 114.475 115.700 -0.358 0.000 2.399 211 S HA -0.129 4.347 4.470 0.009 0.000 0.231 211 S C 1.062 175.556 174.600 -0.178 0.000 1.022 211 S CA 1.468 59.528 58.200 -0.233 0.000 0.983 211 S CB -0.434 62.685 63.200 -0.134 0.000 0.803 211 S HN 0.948 nan 8.310 nan 0.000 0.480 212 Y N -0.335 119.934 120.300 -0.052 0.000 2.734 212 Y HA 0.553 5.109 4.550 0.009 0.000 0.278 212 Y C 1.222 177.131 175.900 0.014 0.000 1.108 212 Y CA -1.015 57.088 58.100 0.006 0.000 1.211 212 Y CB -1.307 37.187 38.460 0.056 0.000 1.182 212 Y HN 0.009 nan 8.280 nan 0.000 0.547 213 V N -2.802 117.050 119.914 -0.104 0.000 2.380 213 V HA -0.276 3.850 4.120 0.009 0.000 0.251 213 V C 1.561 177.712 176.094 0.096 0.000 1.063 213 V CA 1.686 63.945 62.300 -0.069 0.000 1.055 213 V CB -0.894 30.798 31.823 -0.218 0.000 0.657 213 V HN 0.313 nan 8.190 nan 0.000 0.455 214 F N 1.160 121.113 119.950 0.006 0.000 2.661 214 F HA 0.228 4.761 4.527 0.009 0.000 0.298 214 F C 1.130 176.628 175.800 -0.503 0.000 1.137 214 F CA 0.269 58.132 58.000 -0.228 0.000 1.454 214 F CB -0.975 37.873 39.000 -0.254 0.000 1.103 214 F HN 0.443 nan 8.300 nan 0.000 0.577 215 H N -1.468 117.773 119.070 0.285 0.000 2.825 215 H HA 0.186 4.747 4.556 0.009 0.000 0.226 215 H C -1.733 173.718 175.328 0.204 0.000 1.414 215 H CA -1.381 54.803 56.048 0.227 0.000 1.198 215 H CB 0.085 29.974 29.762 0.212 0.000 2.013 215 H HN -0.165 nan 8.280 nan 0.000 0.530 216 P HA -0.183 nan 4.420 nan 0.000 0.218 216 P C 0.309 177.679 177.300 0.117 0.000 1.146 216 P CA 1.269 64.507 63.100 0.229 0.000 0.813 216 P CB 0.559 32.378 31.700 0.199 0.000 0.778 217 D N -0.742 119.758 120.400 0.166 0.000 2.328 217 D HA 0.020 4.666 4.640 0.009 0.000 0.226 217 D C 0.724 177.186 176.300 0.269 0.000 1.066 217 D CA 0.342 54.464 54.000 0.203 0.000 0.861 217 D CB -0.470 40.448 40.800 0.197 0.000 0.912 217 D HN 0.278 nan 8.370 nan 0.000 0.521 218 N N -0.198 118.604 118.700 0.171 0.000 2.187 218 N HA 0.171 4.917 4.740 0.009 0.000 0.212 218 N C -0.084 175.381 175.510 -0.075 0.000 1.152 218 N CA -0.145 52.935 53.050 0.050 0.000 0.872 218 N CB 1.073 39.604 38.487 0.073 0.000 1.025 218 N HN -0.015 nan 8.380 nan 0.000 0.514 219 A N 0.328 123.043 122.820 -0.175 0.000 2.303 219 A HA 0.631 4.957 4.320 0.009 0.000 0.317 219 A C -0.464 176.984 177.584 -0.227 0.000 1.149 219 A CA -0.371 51.417 52.037 -0.415 0.000 0.822 219 A CB 0.820 19.101 19.000 -1.199 0.000 1.131 219 A HN 0.001 nan 8.150 nan 0.000 0.493 220 V N 4.947 124.770 119.914 -0.152 0.000 2.349 220 V HA 0.346 4.472 4.120 0.009 0.000 0.284 220 V C -2.178 173.927 176.094 0.018 0.000 1.014 220 V CA -1.252 61.046 62.300 -0.004 0.000 0.826 220 V CB 1.350 33.217 31.823 0.073 0.000 1.009 220 V HN 0.886 nan 8.190 nan 0.000 0.431 221 P HA 0.364 nan 4.420 nan 0.000 0.274 221 P C -0.886 176.475 177.300 0.101 0.000 1.237 221 P CA -0.088 63.077 63.100 0.109 0.000 0.793 221 P CB 2.420 34.194 31.700 0.123 0.000 0.977 222 V N 0.763 120.748 119.914 0.119 0.000 2.932 222 V HA 0.586 4.711 4.120 0.009 0.000 0.307 222 V C -0.650 175.496 176.094 0.087 0.000 1.147 222 V CA -0.917 61.435 62.300 0.087 0.000 0.951 222 V CB 1.938 33.809 31.823 0.080 0.000 1.031 222 V HN 0.837 nan 8.190 nan 0.000 0.426 223 A N 4.210 127.077 122.820 0.077 0.000 2.445 223 A HA 0.615 4.940 4.320 0.009 0.000 0.242 223 A C 0.563 178.202 177.584 0.091 0.000 1.075 223 A CA 0.254 52.345 52.037 0.091 0.000 0.777 223 A CB 0.229 19.289 19.000 0.100 0.000 1.013 223 A HN 1.094 nan 8.150 nan 0.000 0.493 224 S N 0.520 116.265 115.700 0.075 0.000 2.549 224 S HA 0.235 4.711 4.470 0.009 0.000 0.283 224 S C -0.603 173.963 174.600 -0.056 0.000 1.320 224 S CA 0.269 58.448 58.200 -0.036 0.000 1.058 224 S CB 0.085 63.264 63.200 -0.035 0.000 0.882 224 S HN 0.627 nan 8.310 nan 0.000 0.498 225 W N 4.176 125.236 121.300 -0.400 0.000 2.632 225 W HA 0.598 5.263 4.660 0.008 0.000 0.328 225 W C -0.839 175.286 176.519 -0.657 0.000 1.044 225 W CA -0.866 56.293 57.345 -0.310 0.000 1.225 225 W CB 0.586 29.963 29.460 -0.139 0.000 1.396 225 W HN 0.665 nan 8.180 nan 0.000 0.499 226 F N 1.560 120.852 119.950 -1.096 0.000 2.537 226 F HA 0.149 4.681 4.527 0.008 0.000 0.275 226 F C 1.300 176.213 175.800 -1.479 0.000 0.947 226 F CA 0.473 57.752 58.000 -1.202 0.000 1.238 226 F CB 0.227 38.712 39.000 -0.859 0.000 1.071 226 F HN 0.283 nan 8.300 nan 0.000 0.749 227 D N -2.727 116.935 120.400 -1.231 0.000 2.601 227 D HA 0.045 4.691 4.640 0.009 0.000 0.350 227 D C -0.458 175.691 176.300 -0.253 0.000 1.386 227 D CA -0.200 53.339 54.000 -0.769 0.000 0.929 227 D CB -1.569 39.066 40.800 -0.274 0.000 1.456 227 D HN -0.027 nan 8.370 nan 0.000 0.430 228 N N 1.542 120.108 118.700 -0.223 0.000 2.416 228 N HA 0.009 4.755 4.740 0.009 0.000 0.271 228 N C 0.770 176.556 175.510 0.461 0.000 1.245 228 N CA 0.047 53.191 53.050 0.157 0.000 0.940 228 N CB 0.521 39.102 38.487 0.156 0.000 1.175 228 N HN 0.006 nan 8.380 nan 0.000 0.483 229 M N 1.519 121.296 119.600 0.296 0.000 2.659 229 M HA 0.015 4.501 4.480 0.009 0.000 0.243 229 M C 0.944 177.349 176.300 0.176 0.000 1.111 229 M CA 0.455 55.911 55.300 0.260 0.000 1.070 229 M CB -0.811 31.889 32.600 0.167 0.000 1.525 229 M HN 0.403 nan 8.290 nan 0.000 0.517 230 S N -0.403 115.403 115.700 0.177 0.000 2.524 230 S HA 0.002 4.478 4.470 0.009 0.000 0.216 230 S C 0.710 175.406 174.600 0.160 0.000 0.987 230 S CA -0.310 57.972 58.200 0.136 0.000 0.909 230 S CB 0.111 63.374 63.200 0.104 0.000 0.781 230 S HN 0.493 nan 8.310 nan 0.000 0.521 231 D N 2.839 123.370 120.400 0.218 0.000 2.533 231 D HA -0.056 4.589 4.640 0.009 0.000 0.236 231 D C 0.488 176.878 176.300 0.150 0.000 1.137 231 D CA 0.942 55.060 54.000 0.197 0.000 0.867 231 D CB 0.733 41.707 40.800 0.290 0.000 1.170 231 D HN 0.317 nan 8.370 nan 0.000 0.474 232 T N -0.078 114.535 114.554 0.098 0.000 3.275 232 T HA 0.122 4.477 4.350 0.009 0.000 0.298 232 T C 1.132 175.832 174.700 -0.000 0.000 0.988 232 T CA -0.517 61.603 62.100 0.034 0.000 0.936 232 T CB 0.239 69.101 68.868 -0.011 0.000 1.159 232 T HN 0.460 nan 8.240 nan 0.000 0.519 233 E N 1.167 121.368 120.200 0.003 0.000 2.085 233 E HA -0.056 4.300 4.350 0.009 0.000 0.194 233 E C 1.684 178.239 176.600 -0.075 0.000 0.994 233 E CA 1.152 57.539 56.400 -0.021 0.000 0.801 233 E CB -0.212 29.484 29.700 -0.007 0.000 0.743 233 E HN 0.567 nan 8.360 nan 0.000 0.453 234 L N -0.390 120.734 121.223 -0.164 0.000 2.056 234 L HA -0.196 4.150 4.340 0.009 0.000 0.207 234 L C 2.599 179.432 176.870 -0.060 0.000 1.078 234 L CA 1.446 56.075 54.840 -0.352 0.000 0.749 234 L CB -0.566 41.153 42.059 -0.566 0.000 0.901 234 L HN 0.276 nan 8.230 nan 0.000 0.433 235 H N 0.448 119.433 119.070 -0.142 0.000 2.321 235 H HA -0.180 4.381 4.556 0.008 0.000 0.300 235 H C 1.807 177.107 175.328 -0.046 0.000 1.087 235 H CA 1.953 57.910 56.048 -0.152 0.000 1.319 235 H CB 0.039 29.472 29.762 -0.549 0.000 1.379 235 H HN 0.230 nan 8.280 nan 0.000 0.501 236 D N -0.027 120.337 120.400 -0.060 0.000 2.219 236 D HA -0.102 4.544 4.640 0.009 0.000 0.205 236 D C 2.188 178.477 176.300 -0.018 0.000 0.970 236 D CA 0.648 54.611 54.000 -0.062 0.000 0.851 236 D CB -0.073 40.721 40.800 -0.010 0.000 0.943 236 D HN 0.426 nan 8.370 nan 0.000 0.488 237 L N 0.211 121.473 121.223 0.065 0.000 2.313 237 L HA -0.012 4.334 4.340 0.009 0.000 0.214 237 L C 2.401 179.468 176.870 0.329 0.000 1.119 237 L CA 0.112 55.065 54.840 0.188 0.000 0.809 237 L CB -0.081 42.163 42.059 0.308 0.000 0.933 237 L HN 0.019 nan 8.230 nan 0.000 0.449 238 L N 0.565 121.971 121.223 0.305 0.000 2.013 238 L HA -0.196 4.150 4.340 0.009 0.000 0.212 238 L C -0.083 176.901 176.870 0.190 0.000 1.073 238 L CA 1.752 56.769 54.840 0.296 0.000 0.753 238 L CB -1.797 40.333 42.059 0.118 0.000 0.890 238 L HN 0.267 nan 8.230 nan 0.000 0.432 239 P HA -0.243 nan 4.420 nan 0.000 0.218 239 P C 1.584 178.971 177.300 0.144 0.000 1.148 239 P CA 1.551 64.696 63.100 0.076 0.000 0.822 239 P CB -0.172 31.546 31.700 0.030 0.000 0.784 240 F N 0.240 120.162 119.950 -0.046 0.000 2.113 240 F HA -0.077 4.456 4.527 0.009 0.000 0.297 240 F C 2.097 177.838 175.800 -0.098 0.000 1.103 240 F CA 0.857 58.782 58.000 -0.124 0.000 1.248 240 F CB -1.205 37.644 39.000 -0.252 0.000 0.999 240 F HN -0.288 nan 8.300 nan 0.000 0.475 241 F N 0.856 120.851 119.950 0.074 0.000 2.216 241 F HA -0.147 4.385 4.527 0.008 0.000 0.300 241 F C 2.464 178.285 175.800 0.034 0.000 1.085 241 F CA 1.596 59.641 58.000 0.075 0.000 1.326 241 F CB -0.965 38.178 39.000 0.239 0.000 1.027 241 F HN 0.010 nan 8.300 nan 0.000 0.497 242 E N 0.285 120.572 120.200 0.146 0.000 2.085 242 E HA -0.258 4.097 4.350 0.009 0.000 0.194 242 E C 2.236 178.807 176.600 -0.048 0.000 0.994 242 E CA 1.579 57.981 56.400 0.003 0.000 0.801 242 E CB -0.313 29.389 29.700 0.005 0.000 0.743 242 E HN 0.496 nan 8.360 nan 0.000 0.453 243 Q N -0.263 119.509 119.800 -0.046 0.000 2.046 243 Q HA -0.139 4.207 4.340 0.009 0.000 0.200 243 Q C 2.249 178.180 176.000 -0.115 0.000 0.975 243 Q CA 1.453 57.213 55.803 -0.072 0.000 0.836 243 Q CB -0.139 28.574 28.738 -0.042 0.000 0.896 243 Q HN 0.356 nan 8.270 nan 0.000 0.428 244 L N 0.908 122.020 121.223 -0.186 0.000 2.131 244 L HA -0.168 4.178 4.340 0.009 0.000 0.210 244 L C 2.696 179.593 176.870 0.045 0.000 1.092 244 L CA 1.290 56.060 54.840 -0.118 0.000 0.759 244 L CB -0.523 41.414 42.059 -0.203 0.000 0.903 244 L HN 0.335 nan 8.230 nan 0.000 0.435 245 S N -0.111 115.582 115.700 -0.010 0.000 2.442 245 S HA -0.175 4.301 4.470 0.009 0.000 0.236 245 S C 1.971 176.454 174.600 -0.195 0.000 1.007 245 S CA 0.797 58.810 58.200 -0.312 0.000 0.965 245 S CB -0.279 62.416 63.200 -0.841 0.000 0.773 245 S HN 0.442 nan 8.310 nan 0.000 0.504 246 R N 0.955 121.377 120.500 -0.130 0.000 2.280 246 R HA 0.272 4.618 4.340 0.009 0.000 0.195 246 R C 0.754 177.016 176.300 -0.063 0.000 0.935 246 R CA 0.388 56.428 56.100 -0.099 0.000 1.033 246 R CB 0.166 30.413 30.300 -0.088 0.000 0.964 246 R HN 0.538 nan 8.270 nan 0.000 0.489 247 V N -1.176 118.707 119.914 -0.051 0.000 3.133 247 V HA 0.118 4.244 4.120 0.009 0.000 0.305 247 V C 0.575 176.650 176.094 -0.032 0.000 1.084 247 V CA -0.291 61.986 62.300 -0.038 0.000 1.089 247 V CB 1.296 33.095 31.823 -0.040 0.000 1.073 247 V HN -0.036 nan 8.190 nan 0.000 0.477 248 D N 0.236 120.621 120.400 -0.024 0.000 2.240 248 D HA 0.086 4.731 4.640 0.009 0.000 0.206 248 D C 0.087 176.373 176.300 -0.024 0.000 0.963 248 D CA 1.264 55.252 54.000 -0.020 0.000 0.863 248 D CB 0.373 41.167 40.800 -0.010 0.000 0.973 248 D HN 0.826 nan 8.370 nan 0.000 0.501 249 D N 0.289 120.675 120.400 -0.024 0.000 2.620 249 D HA 0.055 4.700 4.640 0.009 0.000 0.252 249 D C 1.393 177.650 176.300 -0.072 0.000 1.207 249 D CA -0.467 53.510 54.000 -0.038 0.000 0.884 249 D CB 2.199 43.018 40.800 0.032 0.000 1.262 249 D HN -0.149 nan 8.370 nan 0.000 0.552 250 V N 3.108 122.912 119.914 -0.184 0.000 2.759 250 V HA -0.167 3.958 4.120 0.009 0.000 0.256 250 V C 1.584 177.603 176.094 -0.125 0.000 1.080 250 V CA 1.107 63.292 62.300 -0.191 0.000 1.101 250 V CB -1.204 30.459 31.823 -0.267 0.000 0.698 250 V HN 0.465 nan 8.190 nan 0.000 0.477 251 Y N 2.652 122.961 120.300 0.014 0.000 2.352 251 Y HA -0.088 4.468 4.550 0.009 0.000 0.292 251 Y C 3.051 178.964 175.900 0.021 0.000 1.136 251 Y CA 1.084 59.197 58.100 0.021 0.000 1.227 251 Y CB -1.063 37.411 38.460 0.024 0.000 0.991 251 Y HN 0.547 nan 8.280 nan 0.000 0.545 252 S N -1.350 114.434 115.700 0.141 0.000 2.469 252 S HA -0.099 4.377 4.470 0.009 0.000 0.238 252 S C 1.681 176.327 174.600 0.077 0.000 0.998 252 S CA 1.368 59.623 58.200 0.092 0.000 0.957 252 S CB -0.803 62.431 63.200 0.056 0.000 0.764 252 S HN 0.179 nan 8.310 nan 0.000 0.514 253 V N 0.578 120.536 119.914 0.074 0.000 2.911 253 V HA 0.288 4.413 4.120 0.009 0.000 0.237 253 V C 2.035 178.204 176.094 0.126 0.000 1.156 253 V CA 0.478 62.831 62.300 0.087 0.000 1.180 253 V CB -0.365 31.486 31.823 0.046 0.000 0.932 253 V HN 0.404 nan 8.190 nan 0.000 0.483 254 L N 1.362 122.660 121.223 0.126 0.000 2.599 254 L HA 0.190 4.535 4.340 0.009 0.000 0.230 254 L C 0.788 177.747 176.870 0.147 0.000 1.141 254 L CA 0.157 55.084 54.840 0.146 0.000 0.877 254 L CB -0.568 41.570 42.059 0.133 0.000 1.009 254 L HN 0.557 nan 8.230 nan 0.000 0.447 255 R N 0.668 121.258 120.500 0.149 0.000 1.558 255 R HA -0.200 4.146 4.340 0.009 0.000 0.397 255 R C -0.696 175.658 176.300 0.089 0.000 1.289 255 R CA 0.376 56.544 56.100 0.112 0.000 1.129 255 R CB -1.474 28.868 30.300 0.069 0.000 3.317 255 R HN 0.465 nan 8.270 nan 0.000 0.487 256 Q N 0.000 119.829 119.800 0.049 0.000 2.315 256 Q HA 0.000 4.346 4.340 0.009 0.000 0.214 256 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 256 Q CB 0.000 28.522 28.738 -0.359 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481