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 2ght_1_A 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 0.000 175.869 176.000 -0.219 0.000 1.003 77 Q CA 0.000 55.669 55.803 -0.223 0.000 1.022 77 Q CB 0.000 28.650 28.738 -0.147 0.000 1.108 78 Y N 0.969 121.279 120.300 0.017 0.000 2.326 78 Y HA 0.411 4.966 4.550 0.008 0.000 0.324 78 Y C 1.906 177.802 175.900 -0.006 0.000 1.291 78 Y CA -0.345 57.762 58.100 0.012 0.000 1.348 78 Y CB 0.531 38.995 38.460 0.007 0.000 1.294 78 Y HN 0.426 nan 8.280 nan 0.000 0.525 79 L N 0.660 121.987 121.223 0.173 0.000 2.217 79 L HA 0.010 4.355 4.340 0.008 0.000 0.211 79 L C -0.071 176.789 176.870 -0.016 0.000 1.107 79 L CA 0.894 55.751 54.840 0.029 0.000 0.783 79 L CB -0.253 41.772 42.059 -0.056 0.000 0.919 79 L HN 0.376 nan 8.230 nan 0.000 0.442 80 L N -0.085 121.145 121.223 0.012 0.000 2.342 80 L HA 0.473 4.817 4.340 0.008 0.000 0.271 80 L C -2.181 174.699 176.870 0.017 0.000 1.008 80 L CA -1.925 52.901 54.840 -0.023 0.000 0.818 80 L CB 1.684 43.705 42.059 -0.064 0.000 1.296 80 L HN -0.195 nan 8.230 nan 0.000 0.427 81 P HA 0.212 nan 4.420 nan 0.000 0.279 81 P C -0.844 176.459 177.300 0.004 0.000 1.276 81 P CA -0.669 62.444 63.100 0.021 0.000 0.801 81 P CB 0.663 32.369 31.700 0.011 0.000 1.127 82 E N -0.488 119.718 120.200 0.009 0.000 2.459 82 E HA 0.201 4.556 4.350 0.008 0.000 0.264 82 E C 0.261 176.853 176.600 -0.014 0.000 1.055 82 E CA -0.067 56.330 56.400 -0.006 0.000 0.957 82 E CB 0.151 29.852 29.700 0.003 0.000 0.952 82 E HN 0.485 nan 8.360 nan 0.000 0.448 83 A N 2.995 125.802 122.820 -0.021 0.000 2.425 83 A HA 0.093 4.417 4.320 0.008 0.000 0.249 83 A C 0.097 177.673 177.584 -0.013 0.000 1.084 83 A CA -0.257 51.768 52.037 -0.019 0.000 0.781 83 A CB 0.286 19.272 19.000 -0.023 0.000 1.019 83 A HN 0.471 nan 8.150 nan 0.000 0.490 84 K N 1.249 121.643 120.400 -0.011 0.000 2.336 84 K HA 0.232 4.557 4.320 0.008 0.000 0.262 84 K C 1.510 178.102 176.600 -0.012 0.000 0.992 84 K CA 0.305 56.586 56.287 -0.009 0.000 0.927 84 K CB 0.410 32.905 32.500 -0.008 0.000 0.956 84 K HN 0.754 nan 8.250 nan 0.000 0.495 85 A N 2.349 125.163 122.820 -0.011 0.000 1.903 85 A HA -0.313 4.012 4.320 0.008 0.000 0.219 85 A C 2.130 179.704 177.584 -0.017 0.000 1.191 85 A CA 2.221 54.250 52.037 -0.013 0.000 0.638 85 A CB -0.812 18.180 19.000 -0.012 0.000 0.823 85 A HN 0.917 nan 8.150 nan 0.000 0.451 86 Q N -1.531 118.258 119.800 -0.018 0.000 2.224 86 Q HA -0.147 4.197 4.340 0.008 0.000 0.203 86 Q C 0.431 176.414 176.000 -0.028 0.000 0.970 86 Q CA 1.492 57.281 55.803 -0.024 0.000 0.865 86 Q CB -0.279 28.445 28.738 -0.024 0.000 0.922 86 Q HN 0.556 nan 8.270 nan 0.000 0.445 87 D N 0.267 120.654 120.400 -0.022 0.000 2.349 87 D HA 0.111 4.756 4.640 0.008 0.000 0.214 87 D C 1.333 177.621 176.300 -0.019 0.000 1.063 87 D CA 0.179 54.167 54.000 -0.020 0.000 0.847 87 D CB 0.397 41.190 40.800 -0.012 0.000 0.933 87 D HN 0.170 nan 8.370 nan 0.000 0.513 88 S N 1.265 116.953 115.700 -0.020 0.000 2.365 88 S HA -0.187 4.287 4.470 0.008 0.000 0.225 88 S C 1.104 175.691 174.600 -0.021 0.000 1.039 88 S CA 1.391 59.578 58.200 -0.020 0.000 1.033 88 S CB -0.164 63.024 63.200 -0.019 0.000 0.887 88 S HN 0.293 nan 8.310 nan 0.000 0.447 89 D N 0.863 121.248 120.400 -0.025 0.000 2.363 89 D HA 0.097 4.742 4.640 0.008 0.000 0.226 89 D C 0.328 176.611 176.300 -0.028 0.000 1.020 89 D CA 0.575 54.558 54.000 -0.028 0.000 0.892 89 D CB 0.102 40.882 40.800 -0.035 0.000 0.900 89 D HN 0.375 nan 8.370 nan 0.000 0.531 90 K N 0.405 120.792 120.400 -0.021 0.000 2.098 90 K HA 0.434 4.758 4.320 0.008 0.000 0.258 90 K C 0.100 176.729 176.600 0.048 0.000 0.973 90 K CA -0.756 55.529 56.287 -0.004 0.000 0.898 90 K CB 2.028 34.519 32.500 -0.016 0.000 1.057 90 K HN -0.073 nan 8.250 nan 0.000 0.447 91 I N 1.269 121.920 120.570 0.134 0.000 2.634 91 I HA -0.035 4.140 4.170 0.008 0.000 0.284 91 I C 0.327 176.541 176.117 0.163 0.000 1.124 91 I CA -0.396 60.999 61.300 0.157 0.000 1.417 91 I CB 0.735 38.895 38.000 0.267 0.000 1.396 91 I HN 0.606 nan 8.210 nan 0.000 0.571 92 C N 7.506 126.826 119.300 0.033 0.000 2.347 92 C HA 0.583 5.048 4.460 0.008 0.000 0.353 92 C C -0.020 174.923 174.990 -0.078 0.000 1.273 92 C CA -0.300 58.717 59.018 -0.002 0.000 1.861 92 C CB -0.195 27.528 27.740 -0.029 0.000 2.420 92 C HN 0.524 nan 8.230 nan 0.000 0.542 93 V N 7.500 127.347 119.914 -0.111 0.000 2.409 93 V HA 0.367 4.492 4.120 0.008 0.000 0.291 93 V C -0.049 176.006 176.094 -0.064 0.000 1.020 93 V CA -0.456 61.724 62.300 -0.201 0.000 0.848 93 V CB 1.593 33.117 31.823 -0.498 0.000 0.990 93 V HN 0.754 nan 8.190 nan 0.000 0.430 94 V N 6.765 126.673 119.914 -0.010 0.000 2.461 94 V HA 0.447 4.572 4.120 0.008 0.000 0.275 94 V C -0.012 176.136 176.094 0.090 0.000 1.047 94 V CA -0.110 62.236 62.300 0.077 0.000 0.955 94 V CB 1.243 33.156 31.823 0.150 0.000 0.988 94 V HN 0.646 nan 8.190 nan 0.000 0.471 95 I N 4.812 125.451 120.570 0.116 0.000 2.436 95 I HA 0.369 4.544 4.170 0.008 0.000 0.289 95 I C 0.262 176.453 176.117 0.124 0.000 1.010 95 I CA -0.354 61.038 61.300 0.153 0.000 1.098 95 I CB 1.611 39.764 38.000 0.255 0.000 1.266 95 I HN 0.628 nan 8.210 nan 0.000 0.434 96 N N 3.812 122.592 118.700 0.134 0.000 2.424 96 N HA 0.175 4.919 4.740 0.008 0.000 0.257 96 N C 0.138 175.719 175.510 0.119 0.000 1.250 96 N CA -0.360 52.756 53.050 0.110 0.000 0.946 96 N CB 1.610 40.163 38.487 0.109 0.000 1.175 96 N HN 0.500 nan 8.380 nan 0.000 0.477 97 L N 1.107 122.398 121.223 0.113 0.000 2.471 97 L HA 0.305 4.650 4.340 0.008 0.000 0.186 97 L C -0.150 176.825 176.870 0.175 0.000 1.191 97 L CA 0.976 55.900 54.840 0.140 0.000 0.835 97 L CB -0.652 41.479 42.059 0.120 0.000 1.092 97 L HN 0.501 nan 8.230 nan 0.000 0.495 98 D N 1.440 121.954 120.400 0.190 0.000 2.458 98 D HA 0.086 4.730 4.640 0.008 0.000 0.243 98 D C 0.386 176.761 176.300 0.125 0.000 1.146 98 D CA 0.616 54.729 54.000 0.189 0.000 0.877 98 D CB 1.082 41.988 40.800 0.176 0.000 1.176 98 D HN 0.296 nan 8.370 nan 0.000 0.461 99 E N -0.041 120.232 120.200 0.122 0.000 3.799 99 E HA -0.212 4.142 4.350 0.008 0.000 0.320 99 E C 0.786 177.425 176.600 0.064 0.000 0.760 99 E CA 1.691 58.075 56.400 -0.026 0.000 1.153 99 E CB -1.282 28.294 29.700 -0.207 0.000 1.589 99 E HN 0.470 nan 8.360 nan 0.000 0.448 100 T N -1.539 113.086 114.554 0.118 0.000 3.151 100 T HA 0.307 4.661 4.350 0.008 0.000 0.239 100 T C 1.568 176.310 174.700 0.071 0.000 0.979 100 T CA 0.699 62.857 62.100 0.096 0.000 1.194 100 T CB 0.206 69.139 68.868 0.108 0.000 0.982 100 T HN 0.060 nan 8.240 nan 0.000 0.428 101 L N 1.237 122.534 121.223 0.122 0.000 2.425 101 L HA 0.386 4.730 4.340 0.008 0.000 0.215 101 L C 0.543 177.485 176.870 0.119 0.000 1.065 101 L CA 0.003 54.909 54.840 0.109 0.000 0.842 101 L CB 0.600 42.787 42.059 0.212 0.000 1.033 101 L HN 0.180 nan 8.230 nan 0.000 0.474 102 V N -4.035 116.020 119.914 0.236 0.000 3.202 102 V HA 0.582 4.707 4.120 0.008 0.000 0.306 102 V C -1.668 174.712 176.094 0.477 0.000 1.283 102 V CA -0.853 61.657 62.300 0.350 0.000 1.065 102 V CB 2.315 34.326 31.823 0.314 0.000 1.079 102 V HN 0.109 nan 8.190 nan 0.000 0.448 103 H N -0.017 119.291 119.070 0.397 0.000 2.877 103 H HA 0.846 5.406 4.556 0.008 0.000 0.347 103 H C -0.920 174.517 175.328 0.182 0.000 1.042 103 H CA 0.204 56.372 56.048 0.200 0.000 1.276 103 H CB 1.984 31.750 29.762 0.007 0.000 1.681 103 H HN 1.000 nan 8.280 nan 0.000 0.521 104 S N 2.548 117.968 115.700 -0.468 0.000 2.638 104 S HA 0.770 5.245 4.470 0.008 0.000 0.302 104 S C -0.995 173.343 174.600 -0.436 0.000 1.096 104 S CA -0.753 57.262 58.200 -0.308 0.000 0.953 104 S CB 1.839 64.992 63.200 -0.078 0.000 1.107 104 S HN 0.657 nan 8.310 nan 0.000 0.503 105 S N -0.491 115.070 115.700 -0.231 0.000 2.565 105 S HA 0.580 5.054 4.470 0.008 0.000 0.269 105 S C -1.081 173.482 174.600 -0.063 0.000 1.153 105 S CA -0.577 57.557 58.200 -0.110 0.000 0.835 105 S CB 0.409 63.592 63.200 -0.028 0.000 1.122 105 S HN 0.496 nan 8.310 nan 0.000 0.462 106 F N 1.222 121.213 119.950 0.068 0.000 2.776 106 F HA 0.417 4.948 4.527 0.007 0.000 0.300 106 F C 1.112 176.985 175.800 0.123 0.000 1.116 106 F CA -0.095 57.989 58.000 0.140 0.000 1.375 106 F CB 0.271 39.302 39.000 0.053 0.000 1.109 106 F HN 0.358 nan 8.300 nan 0.000 0.585 107 K N 2.504 122.996 120.400 0.153 0.000 2.349 107 K HA 0.228 4.552 4.320 0.008 0.000 0.288 107 K C -2.700 173.714 176.600 -0.310 0.000 1.058 107 K CA -2.228 54.052 56.287 -0.012 0.000 0.953 107 K CB 0.344 32.841 32.500 -0.006 0.000 0.997 107 K HN -0.166 nan 8.250 nan 0.000 0.477 108 P HA -0.074 nan 4.420 nan 0.000 0.264 108 P C -1.193 175.721 177.300 -0.643 0.000 1.183 108 P CA -0.240 62.276 63.100 -0.973 0.000 0.763 108 P CB 0.601 32.071 31.700 -0.383 0.000 0.807 109 V N -0.029 119.453 119.914 -0.719 0.000 3.049 109 V HA 0.498 4.622 4.120 0.008 0.000 0.309 109 V C 0.343 176.380 176.094 -0.095 0.000 1.148 109 V CA -0.660 61.488 62.300 -0.253 0.000 0.990 109 V CB 2.487 34.230 31.823 -0.133 0.000 1.039 109 V HN 0.262 nan 8.190 nan 0.000 0.430 110 N N 2.222 120.909 118.700 -0.021 0.000 2.373 110 N HA -0.020 4.725 4.740 0.008 0.000 0.181 110 N C 0.861 176.405 175.510 0.056 0.000 1.082 110 N CA 1.026 54.097 53.050 0.035 0.000 0.885 110 N CB -0.060 38.440 38.487 0.021 0.000 0.977 110 N HN 0.942 nan 8.380 nan 0.000 0.462 111 N N 0.633 119.363 118.700 0.049 0.000 2.321 111 N HA 0.107 4.852 4.740 0.008 0.000 0.242 111 N C -0.226 175.320 175.510 0.061 0.000 1.141 111 N CA -0.328 52.752 53.050 0.049 0.000 0.864 111 N CB 0.072 38.584 38.487 0.041 0.000 1.100 111 N HN -0.124 nan 8.380 nan 0.000 0.510 112 A N 0.347 123.228 122.820 0.101 0.000 2.462 112 A HA 0.141 4.466 4.320 0.008 0.000 0.243 112 A C 0.703 178.287 177.584 0.001 0.000 1.076 112 A CA -0.193 51.909 52.037 0.108 0.000 0.773 112 A CB 0.431 19.584 19.000 0.256 0.000 1.010 112 A HN 0.260 nan 8.150 nan 0.000 0.493 113 D N 0.318 120.637 120.400 -0.134 0.000 2.183 113 D HA 0.100 4.744 4.640 0.008 0.000 0.205 113 D C -0.457 175.559 176.300 -0.474 0.000 0.962 113 D CA 1.489 55.240 54.000 -0.415 0.000 0.849 113 D CB 0.070 40.430 40.800 -0.734 0.000 0.978 113 D HN 0.468 nan 8.370 nan 0.000 0.488 114 F N -0.087 119.893 119.950 0.050 0.000 2.588 114 F HA 0.493 5.024 4.527 0.007 0.000 0.310 114 F C -0.115 175.662 175.800 -0.038 0.000 1.082 114 F CA -1.063 56.940 58.000 0.004 0.000 0.929 114 F CB 1.740 40.739 39.000 -0.001 0.000 1.254 114 F HN -0.350 nan 8.300 nan 0.000 0.455 115 I N 4.544 125.179 120.570 0.108 0.000 2.447 115 I HA 0.414 4.588 4.170 0.008 0.000 0.287 115 I C -1.158 174.915 176.117 -0.073 0.000 1.023 115 I CA -0.531 60.700 61.300 -0.115 0.000 1.083 115 I CB 1.569 39.441 38.000 -0.212 0.000 1.245 115 I HN 0.307 nan 8.210 nan 0.000 0.434 116 I N 8.162 128.678 120.570 -0.089 0.000 2.406 116 I HA 0.375 4.549 4.170 0.008 0.000 0.290 116 I C -2.396 173.694 176.117 -0.044 0.000 0.999 116 I CA -2.387 58.883 61.300 -0.051 0.000 1.124 116 I CB 1.776 39.771 38.000 -0.009 0.000 1.289 116 I HN 0.235 nan 8.210 nan 0.000 0.441 117 P HA 0.245 nan 4.420 nan 0.000 0.287 117 P C -0.680 176.648 177.300 0.047 0.000 1.294 117 P CA -0.233 62.871 63.100 0.006 0.000 0.776 117 P CB 1.538 33.233 31.700 -0.009 0.000 0.889 118 V N 3.968 123.951 119.914 0.116 0.000 2.378 118 V HA 0.233 4.357 4.120 0.008 0.000 0.288 118 V C 0.499 176.715 176.094 0.204 0.000 1.016 118 V CA -0.638 61.755 62.300 0.155 0.000 0.840 118 V CB 1.750 33.694 31.823 0.202 0.000 0.994 118 V HN 0.530 nan 8.190 nan 0.000 0.431 119 E N 5.443 125.718 120.200 0.125 0.000 2.229 119 E HA 0.445 4.799 4.350 0.008 0.000 0.283 119 E C -1.298 175.385 176.600 0.138 0.000 1.030 119 E CA -0.263 56.202 56.400 0.108 0.000 0.836 119 E CB 1.120 30.845 29.700 0.043 0.000 1.068 119 E HN 0.639 nan 8.360 nan 0.000 0.401 120 I N 4.290 124.975 120.570 0.191 0.000 2.468 120 I HA 0.092 4.267 4.170 0.008 0.000 0.284 120 I C -0.484 175.705 176.117 0.121 0.000 1.038 120 I CA -0.555 60.844 61.300 0.165 0.000 1.083 120 I CB 1.420 39.542 38.000 0.204 0.000 1.223 120 I HN 0.501 nan 8.210 nan 0.000 0.443 121 D N 5.490 125.926 120.400 0.061 0.000 2.689 121 D HA -0.197 4.447 4.640 0.008 0.000 0.237 121 D C 1.173 177.487 176.300 0.024 0.000 1.148 121 D CA 1.611 55.633 54.000 0.037 0.000 0.656 121 D CB -0.693 40.128 40.800 0.036 0.000 1.050 121 D HN 1.169 nan 8.370 nan 0.000 0.426 122 G N -2.236 106.574 108.800 0.016 0.000 2.234 122 G HA2 -0.347 3.617 3.960 0.008 0.000 0.260 122 G HA3 -0.347 3.617 3.960 0.008 0.000 0.260 122 G C 0.433 175.316 174.900 -0.029 0.000 0.987 122 G CA 0.336 45.434 45.100 -0.004 0.000 0.625 122 G HN 0.591 nan 8.290 nan 0.000 0.532 123 V N 1.328 121.215 119.914 -0.045 0.000 2.439 123 V HA 0.568 4.693 4.120 0.008 0.000 0.282 123 V C 0.644 176.591 176.094 -0.245 0.000 1.039 123 V CA -0.669 61.531 62.300 -0.167 0.000 0.913 123 V CB 1.887 33.561 31.823 -0.249 0.000 0.983 123 V HN 0.234 nan 8.190 nan 0.000 0.460 124 V N 5.844 125.621 119.914 -0.228 0.000 2.348 124 V HA 0.328 4.452 4.120 0.008 0.000 0.270 124 V C 0.115 176.096 176.094 -0.188 0.000 1.037 124 V CA -0.511 61.708 62.300 -0.136 0.000 0.872 124 V CB 0.087 31.877 31.823 -0.055 0.000 1.002 124 V HN 0.807 nan 8.190 nan 0.000 0.464 125 H N 3.931 123.065 119.070 0.107 0.000 2.483 125 H HA 0.483 5.044 4.556 0.008 0.000 0.338 125 H C -0.556 174.856 175.328 0.140 0.000 1.152 125 H CA -0.653 55.504 56.048 0.182 0.000 1.264 125 H CB 1.769 31.734 29.762 0.339 0.000 1.510 125 H HN 0.583 nan 8.280 nan 0.000 0.530 126 Q N 1.451 121.398 119.800 0.245 0.000 2.290 126 Q HA 0.398 4.743 4.340 0.008 0.000 0.259 126 Q C -0.731 175.203 176.000 -0.110 0.000 0.941 126 Q CA -0.742 55.060 55.803 -0.001 0.000 0.912 126 Q CB 2.365 31.039 28.738 -0.107 0.000 1.244 126 Q HN 0.276 nan 8.270 nan 0.000 0.441 127 V N 3.467 123.224 119.914 -0.261 0.000 2.398 127 V HA 0.274 4.398 4.120 0.008 0.000 0.286 127 V C -0.995 174.943 176.094 -0.259 0.000 1.026 127 V CA -0.771 61.311 62.300 -0.363 0.000 0.868 127 V CB 0.403 32.005 31.823 -0.367 0.000 0.982 127 V HN 0.619 nan 8.190 nan 0.000 0.443 128 Y N 3.550 123.783 120.300 -0.112 0.000 2.341 128 Y HA 0.555 5.109 4.550 0.007 0.000 0.340 128 Y C 0.198 176.099 175.900 0.001 0.000 0.997 128 Y CA -0.687 57.402 58.100 -0.018 0.000 1.149 128 Y CB 1.461 39.913 38.460 -0.013 0.000 1.171 128 Y HN 0.362 nan 8.280 nan 0.000 0.494 129 V N 5.702 125.726 119.914 0.184 0.000 2.459 129 V HA 0.420 4.545 4.120 0.008 0.000 0.295 129 V C -0.249 175.930 176.094 0.142 0.000 1.029 129 V CA -1.010 61.411 62.300 0.201 0.000 0.874 129 V CB 1.652 33.677 31.823 0.338 0.000 0.985 129 V HN 0.594 nan 8.190 nan 0.000 0.438 130 L N 4.764 126.107 121.223 0.199 0.000 2.307 130 L HA 0.556 4.900 4.340 0.008 0.000 0.284 130 L C 0.152 177.207 176.870 0.309 0.000 1.023 130 L CA -0.630 54.355 54.840 0.242 0.000 0.810 130 L CB 1.693 43.972 42.059 0.368 0.000 1.231 130 L HN 0.547 nan 8.230 nan 0.000 0.423 131 K N 3.022 123.485 120.400 0.105 0.000 2.174 131 K HA 0.351 4.675 4.320 0.008 0.000 0.275 131 K C -0.261 176.178 176.600 -0.268 0.000 1.015 131 K CA -0.713 55.573 56.287 -0.002 0.000 0.933 131 K CB 1.582 34.038 32.500 -0.075 0.000 1.025 131 K HN 0.465 nan 8.250 nan 0.000 0.463 132 R N 2.934 123.091 120.500 -0.572 0.000 2.543 132 R HA 0.120 4.465 4.340 0.008 0.000 0.277 132 R C -2.308 173.605 176.300 -0.646 0.000 1.074 132 R CA -1.429 53.901 56.100 -1.283 0.000 1.076 132 R CB 0.341 30.022 30.300 -1.032 0.000 0.993 132 R HN 0.273 nan 8.270 nan 0.000 0.459 133 P HA -0.093 nan 4.420 nan 0.000 0.265 133 P C -0.877 176.331 177.300 -0.154 0.000 1.187 133 P CA 0.739 63.645 63.100 -0.324 0.000 0.766 133 P CB 0.299 31.879 31.700 -0.200 0.000 0.820 134 H N -1.055 117.964 119.070 -0.085 0.000 3.366 134 H HA -0.167 4.395 4.556 0.009 0.000 0.233 134 H C 1.356 176.700 175.328 0.027 0.000 1.102 134 H CA 0.707 56.747 56.048 -0.013 0.000 1.184 134 H CB -1.835 27.942 29.762 0.026 0.000 1.216 134 H HN 0.265 nan 8.280 nan 0.000 0.317 135 V N 1.101 121.055 119.914 0.067 0.000 2.392 135 V HA -0.239 3.885 4.120 0.008 0.000 0.249 135 V C 1.990 178.198 176.094 0.189 0.000 1.059 135 V CA 2.693 65.071 62.300 0.130 0.000 1.051 135 V CB -0.044 31.829 31.823 0.082 0.000 0.658 135 V HN 0.357 nan 8.190 nan 0.000 0.455 136 D N -0.557 119.948 120.400 0.174 0.000 2.097 136 D HA -0.195 4.450 4.640 0.008 0.000 0.197 136 D C 2.103 178.260 176.300 -0.238 0.000 0.984 136 D CA 1.726 55.831 54.000 0.175 0.000 0.826 136 D CB -0.204 40.825 40.800 0.382 0.000 0.973 136 D HN 0.662 nan 8.370 nan 0.000 0.460 137 E N -0.404 119.764 120.200 -0.054 0.000 2.150 137 E HA -0.167 4.187 4.350 0.008 0.000 0.193 137 E C 1.980 178.512 176.600 -0.113 0.000 0.985 137 E CA 0.364 56.703 56.400 -0.103 0.000 0.814 137 E CB -0.083 29.663 29.700 0.076 0.000 0.752 137 E HN 0.134 nan 8.360 nan 0.000 0.466 138 F N 1.267 121.138 119.950 -0.132 0.000 2.075 138 F HA -0.151 4.380 4.527 0.005 0.000 0.297 138 F C 1.951 177.620 175.800 -0.219 0.000 1.113 138 F CA 1.390 59.319 58.000 -0.118 0.000 1.218 138 F CB -0.367 38.609 39.000 -0.040 0.000 0.984 138 F HN -0.026 nan 8.300 nan 0.000 0.472 139 L N -0.044 120.999 121.223 -0.300 0.000 2.131 139 L HA -0.233 4.112 4.340 0.008 0.000 0.210 139 L C 2.586 179.081 176.870 -0.625 0.000 1.092 139 L CA 1.639 56.203 54.840 -0.459 0.000 0.759 139 L CB -0.765 41.184 42.059 -0.183 0.000 0.903 139 L HN 0.336 nan 8.230 nan 0.000 0.435 140 Q N -0.006 119.238 119.800 -0.927 0.000 2.079 140 Q HA -0.251 4.093 4.340 0.008 0.000 0.200 140 Q C 2.321 178.001 176.000 -0.533 0.000 0.974 140 Q CA 1.391 56.614 55.803 -0.966 0.000 0.840 140 Q CB 0.120 28.073 28.738 -1.310 0.000 0.898 140 Q HN 0.175 nan 8.270 nan 0.000 0.430 141 R N -0.018 120.206 120.500 -0.459 0.000 2.062 141 R HA -0.040 4.305 4.340 0.008 0.000 0.229 141 R C 2.117 178.211 176.300 -0.343 0.000 1.128 141 R CA 1.685 57.586 56.100 -0.332 0.000 0.960 141 R CB -0.334 29.818 30.300 -0.247 0.000 0.855 141 R HN 0.295 nan 8.270 nan 0.000 0.432 142 M N -0.445 118.878 119.600 -0.461 0.000 2.149 142 M HA -0.010 4.474 4.480 0.008 0.000 0.261 142 M C 2.164 178.335 176.300 -0.215 0.000 1.064 142 M CA 1.848 56.933 55.300 -0.359 0.000 1.102 142 M CB -1.428 30.768 32.600 -0.672 0.000 1.369 142 M HN 0.404 nan 8.290 nan 0.000 0.408 143 G N 0.186 108.821 108.800 -0.276 0.000 2.432 143 G HA2 -0.202 3.762 3.960 0.008 0.000 0.219 143 G HA3 -0.202 3.762 3.960 0.008 0.000 0.219 143 G C 1.496 176.301 174.900 -0.157 0.000 1.135 143 G CA 0.705 45.693 45.100 -0.187 0.000 0.767 143 G HN 0.572 nan 8.290 nan 0.000 0.550 144 E N -0.222 119.858 120.200 -0.201 0.000 2.170 144 E HA 0.117 4.471 4.350 0.008 0.000 0.191 144 E C 2.466 178.918 176.600 -0.247 0.000 0.981 144 E CA 0.131 56.418 56.400 -0.188 0.000 0.830 144 E CB -0.035 29.553 29.700 -0.186 0.000 0.775 144 E HN 0.380 nan 8.360 nan 0.000 0.470 145 L N -0.249 120.758 121.223 -0.360 0.000 2.162 145 L HA 0.072 4.417 4.340 0.008 0.000 0.205 145 L C 0.490 176.859 176.870 -0.835 0.000 1.086 145 L CA 0.618 55.052 54.840 -0.676 0.000 0.778 145 L CB 0.062 41.525 42.059 -0.994 0.000 0.928 145 L HN -0.010 nan 8.230 nan 0.000 0.446 146 F N -1.650 118.213 119.950 -0.145 0.000 2.654 146 F HA 0.308 4.838 4.527 0.005 0.000 0.334 146 F C 0.305 176.045 175.800 -0.100 0.000 1.078 146 F CA -1.175 56.755 58.000 -0.117 0.000 0.986 146 F CB 0.930 39.851 39.000 -0.132 0.000 1.362 146 F HN -0.277 nan 8.300 nan 0.000 0.498 147 E N 1.335 121.631 120.200 0.160 0.000 1.963 147 E HA 0.318 4.673 4.350 0.008 0.000 0.274 147 E C -1.332 175.311 176.600 0.071 0.000 1.061 147 E CA -0.329 56.112 56.400 0.068 0.000 0.847 147 E CB 0.299 30.021 29.700 0.036 0.000 1.083 147 E HN 0.596 nan 8.360 nan 0.000 0.402 148 C N 3.838 123.182 119.300 0.073 0.000 2.527 148 C HA 0.414 4.878 4.460 0.008 0.000 0.396 148 C C 0.060 175.148 174.990 0.164 0.000 1.289 148 C CA -0.685 58.395 59.018 0.103 0.000 2.047 148 C CB 0.147 27.940 27.740 0.087 0.000 2.568 148 C HN 0.499 nan 8.230 nan 0.000 0.573 149 V N 4.741 124.733 119.914 0.130 0.000 2.577 149 V HA 0.341 4.466 4.120 0.008 0.000 0.303 149 V C -0.360 175.699 176.094 -0.057 0.000 1.042 149 V CA -0.491 61.825 62.300 0.027 0.000 0.872 149 V CB 1.657 33.447 31.823 -0.055 0.000 0.998 149 V HN 0.700 nan 8.190 nan 0.000 0.423 150 L N 5.389 126.416 121.223 -0.327 0.000 2.319 150 L HA 0.590 4.935 4.340 0.008 0.000 0.280 150 L C -1.170 175.534 176.870 -0.276 0.000 1.099 150 L CA 0.459 54.989 54.840 -0.517 0.000 0.828 150 L CB 0.584 42.021 42.059 -1.036 0.000 1.150 150 L HN 0.540 nan 8.230 nan 0.000 0.442 151 F N 4.456 124.259 119.950 -0.245 0.000 2.612 151 F HA 0.562 5.094 4.527 0.008 0.000 0.332 151 F C -0.336 175.402 175.800 -0.103 0.000 1.167 151 F CA -0.507 57.386 58.000 -0.179 0.000 0.970 151 F CB 1.569 40.517 39.000 -0.088 0.000 1.234 151 F HN 0.567 nan 8.300 nan 0.000 0.453 152 T N 2.917 117.639 114.554 0.280 0.000 2.906 152 T HA 0.705 5.060 4.350 0.008 0.000 0.295 152 T C 0.087 174.883 174.700 0.160 0.000 1.075 152 T CA 0.070 62.266 62.100 0.161 0.000 1.005 152 T CB 1.699 70.662 68.868 0.159 0.000 1.136 152 T HN 0.631 nan 8.240 nan 0.000 0.498 153 A N 2.094 124.957 122.820 0.072 0.000 2.379 153 A HA 0.461 4.786 4.320 0.008 0.000 0.236 153 A C 1.035 178.588 177.584 -0.052 0.000 1.272 153 A CA 0.129 52.144 52.037 -0.037 0.000 0.886 153 A CB -0.560 18.411 19.000 -0.048 0.000 0.962 153 A HN 0.927 nan 8.150 nan 0.000 0.504 154 S N -0.553 115.211 115.700 0.106 0.000 2.693 154 S HA 0.718 5.193 4.470 0.008 0.000 0.276 154 S C -0.097 174.601 174.600 0.165 0.000 1.192 154 S CA -0.723 57.563 58.200 0.145 0.000 0.994 154 S CB 0.651 64.047 63.200 0.326 0.000 1.012 154 S HN 0.242 nan 8.310 nan 0.000 0.550 155 L N 1.460 122.748 121.223 0.108 0.000 2.417 155 L HA 0.400 4.745 4.340 0.008 0.000 0.268 155 L C 1.742 178.540 176.870 -0.121 0.000 1.158 155 L CA -0.449 54.395 54.840 0.007 0.000 0.819 155 L CB 0.442 42.495 42.059 -0.009 0.000 1.112 155 L HN 0.995 nan 8.230 nan 0.000 0.458 156 A N 2.818 125.341 122.820 -0.494 0.000 1.978 156 A HA -0.192 4.132 4.320 0.008 0.000 0.220 156 A C 2.097 179.418 177.584 -0.438 0.000 1.170 156 A CA 1.814 53.251 52.037 -1.000 0.000 0.636 156 A CB -0.548 17.671 19.000 -1.302 0.000 0.810 156 A HN 0.930 nan 8.150 nan 0.000 0.448 157 K N -1.902 118.365 120.400 -0.221 0.000 2.281 157 K HA -0.205 4.119 4.320 0.008 0.000 0.203 157 K C 1.749 178.340 176.600 -0.016 0.000 1.046 157 K CA 1.828 58.057 56.287 -0.097 0.000 0.938 157 K CB -0.408 32.074 32.500 -0.030 0.000 0.737 157 K HN 0.601 nan 8.250 nan 0.000 0.458 158 Y N 0.529 120.759 120.300 -0.116 0.000 2.472 158 Y HA 0.337 4.891 4.550 0.007 0.000 0.288 158 Y C 2.391 178.257 175.900 -0.057 0.000 1.154 158 Y CA 0.482 58.540 58.100 -0.070 0.000 1.238 158 Y CB -0.338 38.099 38.460 -0.037 0.000 1.287 158 Y HN 0.006 nan 8.280 nan 0.000 0.524 159 A N 0.248 122.856 122.820 -0.354 0.000 1.930 159 A HA -0.140 4.185 4.320 0.008 0.000 0.217 159 A C 1.834 179.324 177.584 -0.157 0.000 1.175 159 A CA 2.011 53.851 52.037 -0.329 0.000 0.627 159 A CB -0.978 18.110 19.000 0.148 0.000 0.815 159 A HN 0.559 nan 8.150 nan 0.000 0.443 160 D N -0.349 119.960 120.400 -0.151 0.000 2.097 160 D HA -0.071 4.574 4.640 0.008 0.000 0.195 160 D C -0.579 175.650 176.300 -0.119 0.000 0.989 160 D CA 1.459 55.419 54.000 -0.067 0.000 0.827 160 D CB -0.863 39.837 40.800 -0.168 0.000 0.966 160 D HN 0.281 nan 8.370 nan 0.000 0.456 161 P HA -0.080 nan 4.420 nan 0.000 0.217 161 P C 1.670 178.811 177.300 -0.265 0.000 1.150 161 P CA 0.667 63.652 63.100 -0.191 0.000 0.832 161 P CB 0.164 31.761 31.700 -0.171 0.000 0.787 162 V N 0.292 120.011 119.914 -0.325 0.000 2.343 162 V HA -0.265 3.860 4.120 0.008 0.000 0.247 162 V C 2.456 178.411 176.094 -0.231 0.000 1.051 162 V CA 2.290 64.381 62.300 -0.347 0.000 1.036 162 V CB -1.708 29.888 31.823 -0.378 0.000 0.654 162 V HN 0.100 nan 8.190 nan 0.000 0.451 163 A N -0.247 122.505 122.820 -0.114 0.000 1.902 163 A HA -0.259 4.066 4.320 0.008 0.000 0.217 163 A C 1.991 179.588 177.584 0.021 0.000 1.181 163 A CA 2.046 54.112 52.037 0.048 0.000 0.623 163 A CB -0.651 18.379 19.000 0.051 0.000 0.818 163 A HN 0.527 nan 8.150 nan 0.000 0.443 164 D N 0.004 120.361 120.400 -0.072 0.000 2.104 164 D HA -0.128 4.517 4.640 0.008 0.000 0.194 164 D C 1.868 178.059 176.300 -0.182 0.000 0.994 164 D CA 1.213 55.153 54.000 -0.100 0.000 0.830 164 D CB -0.294 40.436 40.800 -0.117 0.000 0.959 164 D HN 0.456 nan 8.370 nan 0.000 0.452 165 L N 0.024 121.048 121.223 -0.331 0.000 2.179 165 L HA -0.019 4.326 4.340 0.008 0.000 0.208 165 L C 2.449 179.097 176.870 -0.370 0.000 1.096 165 L CA 0.301 54.843 54.840 -0.496 0.000 0.779 165 L CB -0.032 41.393 42.059 -1.057 0.000 0.922 165 L HN 0.081 nan 8.230 nan 0.000 0.443 166 L N -0.388 120.693 121.223 -0.236 0.000 2.068 166 L HA -0.057 4.287 4.340 0.008 0.000 0.204 166 L C 0.656 177.558 176.870 0.053 0.000 1.076 166 L CA 0.927 55.816 54.840 0.082 0.000 0.753 166 L CB 0.045 42.237 42.059 0.221 0.000 0.910 166 L HN 0.209 nan 8.230 nan 0.000 0.439 167 D N 0.526 120.942 120.400 0.027 0.000 2.517 167 D HA 0.022 4.667 4.640 0.008 0.000 0.220 167 D C 0.938 177.081 176.300 -0.262 0.000 1.158 167 D CA 0.184 54.161 54.000 -0.039 0.000 0.992 167 D CB 0.531 41.335 40.800 0.006 0.000 1.058 167 D HN 0.124 nan 8.370 nan 0.000 0.516 168 K N 1.591 121.540 120.400 -0.751 0.000 2.366 168 K HA -0.004 4.320 4.320 0.008 0.000 0.198 168 K C 0.906 177.018 176.600 -0.812 0.000 1.044 168 K CA 0.563 56.302 56.287 -0.913 0.000 0.973 168 K CB 0.406 32.148 32.500 -1.264 0.000 0.767 168 K HN 0.538 nan 8.250 nan 0.000 0.475 169 W N 0.568 121.816 121.300 -0.087 0.000 3.239 169 W HA 0.257 4.923 4.660 0.010 0.000 0.348 169 W C 0.586 177.040 176.519 -0.107 0.000 1.183 169 W CA 0.040 57.329 57.345 -0.093 0.000 1.819 169 W CB 0.025 29.421 29.460 -0.108 0.000 1.091 169 W HN 0.202 nan 8.180 nan 0.000 0.629 170 G N 1.489 110.313 108.800 0.041 0.000 2.273 170 G HA2 -0.296 3.669 3.960 0.008 0.000 0.280 170 G HA3 -0.296 3.669 3.960 0.008 0.000 0.280 170 G C 1.191 176.087 174.900 -0.006 0.000 1.047 170 G CA 0.449 45.558 45.100 0.015 0.000 0.869 170 G HN 0.322 nan 8.290 nan 0.000 0.502 171 A N -0.573 122.195 122.820 -0.087 0.000 1.933 171 A HA 0.353 4.677 4.320 0.008 0.000 0.218 171 A C 0.990 178.486 177.584 -0.146 0.000 1.175 171 A CA 1.040 52.960 52.037 -0.196 0.000 0.628 171 A CB -0.198 18.569 19.000 -0.388 0.000 0.814 171 A HN 0.709 nan 8.150 nan 0.000 0.444 172 F N 1.002 120.970 119.950 0.030 0.000 2.487 172 F HA 0.243 4.774 4.527 0.006 0.000 0.364 172 F C 1.475 177.264 175.800 -0.017 0.000 1.126 172 F CA -0.687 57.311 58.000 -0.003 0.000 1.135 172 F CB 0.396 39.393 39.000 -0.005 0.000 1.127 172 F HN 0.121 nan 8.300 nan 0.000 0.559 173 R N 2.095 122.687 120.500 0.154 0.000 2.148 173 R HA 0.257 4.601 4.340 0.008 0.000 0.223 173 R C 0.519 176.841 176.300 0.036 0.000 1.088 173 R CA 0.664 56.804 56.100 0.067 0.000 0.985 173 R CB -0.332 29.988 30.300 0.034 0.000 0.880 173 R HN 0.571 nan 8.270 nan 0.000 0.451 174 A N 0.787 123.617 122.820 0.017 0.000 2.609 174 A HA 0.732 5.057 4.320 0.008 0.000 0.291 174 A C -1.205 176.275 177.584 -0.173 0.000 1.096 174 A CA -0.822 51.172 52.037 -0.071 0.000 0.684 174 A CB 1.581 20.516 19.000 -0.107 0.000 1.282 174 A HN 0.110 nan 8.150 nan 0.000 0.412 175 R N 0.044 120.372 120.500 -0.288 0.000 2.538 175 R HA 0.656 5.001 4.340 0.008 0.000 0.292 175 R C -1.740 174.057 176.300 -0.837 0.000 1.008 175 R CA -0.454 55.315 56.100 -0.552 0.000 0.896 175 R CB 1.937 31.963 30.300 -0.457 0.000 1.187 175 R HN 0.567 nan 8.270 nan 0.000 0.440 176 L N 3.617 124.264 121.223 -0.959 0.000 2.362 176 L HA 0.609 4.953 4.340 0.008 0.000 0.275 176 L C -0.823 175.582 176.870 -0.774 0.000 0.998 176 L CA -0.687 53.614 54.840 -0.899 0.000 0.820 176 L CB 1.111 42.497 42.059 -1.122 0.000 1.270 176 L HN 0.438 nan 8.230 nan 0.000 0.415 177 F N 0.021 119.979 119.950 0.015 0.000 2.656 177 F HA 0.502 5.034 4.527 0.008 0.000 0.394 177 F C 1.584 177.455 175.800 0.118 0.000 1.168 177 F CA -0.892 57.153 58.000 0.075 0.000 1.135 177 F CB 0.334 39.343 39.000 0.016 0.000 1.480 177 F HN 0.353 nan 8.300 nan 0.000 0.500 178 R N 0.274 120.923 120.500 0.248 0.000 2.119 178 R HA -0.230 4.114 4.340 0.008 0.000 0.246 178 R C 1.566 177.939 176.300 0.121 0.000 1.146 178 R CA 2.490 58.609 56.100 0.033 0.000 0.962 178 R CB -0.280 29.920 30.300 -0.166 0.000 0.863 178 R HN 0.720 nan 8.270 nan 0.000 0.442 179 E N -0.165 120.129 120.200 0.157 0.000 2.209 179 E HA -0.123 4.232 4.350 0.008 0.000 0.196 179 E C 1.739 178.458 176.600 0.198 0.000 0.993 179 E CA 1.592 58.089 56.400 0.161 0.000 0.819 179 E CB -0.090 29.691 29.700 0.135 0.000 0.745 179 E HN 0.189 nan 8.360 nan 0.000 0.477 180 S N -0.359 115.477 115.700 0.228 0.000 2.558 180 S HA 0.068 4.543 4.470 0.008 0.000 0.217 180 S C 0.578 175.433 174.600 0.425 0.000 0.975 180 S CA -0.220 58.128 58.200 0.247 0.000 0.912 180 S CB -0.050 63.194 63.200 0.074 0.000 0.776 180 S HN 0.271 nan 8.310 nan 0.000 0.526 181 C N 1.681 121.228 119.300 0.412 0.000 2.520 181 C HA 0.510 4.974 4.460 0.008 0.000 0.376 181 C C 0.634 175.837 174.990 0.354 0.000 1.268 181 C CA -0.849 58.383 59.018 0.356 0.000 2.414 181 C CB 0.580 28.506 27.740 0.310 0.000 2.521 181 C HN 0.164 nan 8.230 nan 0.000 0.618 182 V N 2.545 122.628 119.914 0.282 0.000 2.347 182 V HA 0.224 4.348 4.120 0.008 0.000 0.280 182 V C -0.263 175.984 176.094 0.254 0.000 1.021 182 V CA -0.245 62.221 62.300 0.277 0.000 0.847 182 V CB 0.787 32.773 31.823 0.271 0.000 0.990 182 V HN 0.679 nan 8.190 nan 0.000 0.444 183 F N 5.958 125.960 119.950 0.087 0.000 2.438 183 F HA 0.360 4.892 4.527 0.008 0.000 0.360 183 F C 0.162 175.976 175.800 0.025 0.000 1.118 183 F CA 0.028 57.960 58.000 -0.113 0.000 1.164 183 F CB -0.086 38.785 39.000 -0.214 0.000 1.131 183 F HN 0.573 nan 8.300 nan 0.000 0.527 184 H N 6.448 125.213 119.070 -0.508 0.000 2.924 184 H HA 0.328 4.889 4.556 0.007 0.000 0.333 184 H C 0.003 175.059 175.328 -0.453 0.000 0.979 184 H CA -0.630 55.223 56.048 -0.324 0.000 1.326 184 H CB 0.650 30.402 29.762 -0.016 0.000 1.600 184 H HN 0.814 nan 8.280 nan 0.000 0.520 185 R N 3.219 123.266 120.500 -0.755 0.000 3.336 185 R HA -0.220 4.125 4.340 0.008 0.000 0.260 185 R C 0.964 176.950 176.300 -0.523 0.000 1.032 185 R CA 0.908 56.661 56.100 -0.578 0.000 0.693 185 R CB -1.829 28.164 30.300 -0.513 0.000 1.134 185 R HN 1.103 nan 8.270 nan 0.000 0.433 186 G N -1.197 107.124 108.800 -0.798 0.000 2.234 186 G HA2 -0.351 3.613 3.960 0.008 0.000 0.260 186 G HA3 -0.351 3.613 3.960 0.008 0.000 0.260 186 G C 0.030 174.590 174.900 -0.567 0.000 0.987 186 G CA 0.503 45.244 45.100 -0.598 0.000 0.625 186 G HN 0.512 nan 8.290 nan 0.000 0.532 187 N N -0.517 117.790 118.700 -0.655 0.000 2.319 187 N HA 0.517 5.261 4.740 0.008 0.000 0.305 187 N C -1.259 174.069 175.510 -0.304 0.000 1.103 187 N CA -0.562 52.304 53.050 -0.306 0.000 0.815 187 N CB 1.237 39.616 38.487 -0.180 0.000 1.288 187 N HN 0.070 nan 8.380 nan 0.000 0.493 188 Y N 0.740 121.099 120.300 0.098 0.000 2.404 188 Y HA 0.206 4.760 4.550 0.007 0.000 0.344 188 Y C 0.420 176.277 175.900 -0.071 0.000 0.995 188 Y CA -0.331 57.844 58.100 0.125 0.000 1.201 188 Y CB 0.703 39.256 38.460 0.155 0.000 1.151 188 Y HN 0.093 nan 8.280 nan 0.000 0.517 189 V N 4.481 124.375 119.914 -0.034 0.000 2.483 189 V HA 0.308 4.432 4.120 0.008 0.000 0.295 189 V C -0.339 175.627 176.094 -0.214 0.000 1.035 189 V CA -1.437 60.712 62.300 -0.251 0.000 0.896 189 V CB 1.690 33.118 31.823 -0.658 0.000 0.986 189 V HN 0.489 nan 8.190 nan 0.000 0.447 190 K N 2.807 123.024 120.400 -0.305 0.000 2.183 190 K HA 0.211 4.535 4.320 0.008 0.000 0.272 190 K C -0.172 176.390 176.600 -0.064 0.000 1.113 190 K CA -0.077 55.911 56.287 -0.498 0.000 0.949 190 K CB -0.205 31.850 32.500 -0.742 0.000 1.365 190 K HN 0.542 nan 8.250 nan 0.000 0.420 191 D N 3.464 123.949 120.400 0.142 0.000 2.383 191 D HA 0.001 4.645 4.640 0.008 0.000 0.245 191 D C 0.747 177.247 176.300 0.332 0.000 1.263 191 D CA -0.001 54.238 54.000 0.398 0.000 0.936 191 D CB 0.451 41.538 40.800 0.479 0.000 1.053 191 D HN 0.411 nan 8.370 nan 0.000 0.507 192 L N 2.187 123.480 121.223 0.117 0.000 2.261 192 L HA -0.171 4.173 4.340 0.008 0.000 0.216 192 L C 2.187 179.008 176.870 -0.082 0.000 1.114 192 L CA 0.526 55.298 54.840 -0.115 0.000 0.777 192 L CB -0.374 41.407 42.059 -0.464 0.000 0.910 192 L HN 0.259 nan 8.230 nan 0.000 0.440 193 S N -0.108 115.628 115.700 0.060 0.000 2.419 193 S HA -0.117 4.358 4.470 0.008 0.000 0.233 193 S C 1.943 176.680 174.600 0.229 0.000 1.016 193 S CA 1.022 59.328 58.200 0.176 0.000 0.974 193 S CB -0.197 63.191 63.200 0.313 0.000 0.786 193 S HN 0.452 nan 8.310 nan 0.000 0.492 194 R N 0.215 120.873 120.500 0.263 0.000 2.307 194 R HA 0.153 4.497 4.340 0.008 0.000 0.199 194 R C 1.466 177.942 176.300 0.293 0.000 1.000 194 R CA 0.124 56.417 56.100 0.321 0.000 1.023 194 R CB -0.218 30.247 30.300 0.274 0.000 0.908 194 R HN 0.222 nan 8.270 nan 0.000 0.473 195 L N -0.197 121.099 121.223 0.122 0.000 2.017 195 L HA -0.003 4.342 4.340 0.008 0.000 0.208 195 L C 1.390 178.149 176.870 -0.184 0.000 1.073 195 L CA 2.276 57.110 54.840 -0.010 0.000 0.745 195 L CB -0.685 41.350 42.059 -0.041 0.000 0.894 195 L HN 0.471 nan 8.230 nan 0.000 0.432 196 G N -0.761 107.742 108.800 -0.496 0.000 2.167 196 G HA2 -0.179 3.786 3.960 0.008 0.000 0.194 196 G HA3 -0.179 3.786 3.960 0.008 0.000 0.194 196 G C 0.080 174.667 174.900 -0.523 0.000 1.027 196 G CA -0.260 44.148 45.100 -1.153 0.000 0.717 196 G HN 0.188 nan 8.290 nan 0.000 0.501 197 R N 0.088 120.402 120.500 -0.309 0.000 2.807 197 R HA 0.432 4.777 4.340 0.008 0.000 0.276 197 R C -0.903 175.321 176.300 -0.128 0.000 0.979 197 R CA -1.152 54.841 56.100 -0.179 0.000 0.928 197 R CB 1.088 31.314 30.300 -0.125 0.000 1.191 197 R HN 0.223 nan 8.270 nan 0.000 0.471 198 D N 2.700 123.048 120.400 -0.087 0.000 2.363 198 D HA -0.011 4.634 4.640 0.008 0.000 0.263 198 D C 1.179 177.449 176.300 -0.049 0.000 1.258 198 D CA 0.142 54.114 54.000 -0.046 0.000 0.907 198 D CB 0.765 41.546 40.800 -0.032 0.000 1.107 198 D HN 0.425 nan 8.370 nan 0.000 0.495 199 L N 3.696 124.913 121.223 -0.010 0.000 2.351 199 L HA -0.184 4.160 4.340 0.008 0.000 0.220 199 L C 2.147 178.919 176.870 -0.163 0.000 1.127 199 L CA 0.975 55.806 54.840 -0.015 0.000 0.786 199 L CB -0.148 41.998 42.059 0.146 0.000 0.914 199 L HN 0.288 nan 8.230 nan 0.000 0.443 200 R N -0.507 119.922 120.500 -0.118 0.000 2.307 200 R HA 0.021 4.366 4.340 0.008 0.000 0.199 200 R C 1.027 177.175 176.300 -0.252 0.000 1.000 200 R CA 0.447 56.373 56.100 -0.290 0.000 1.023 200 R CB 0.091 30.373 30.300 -0.030 0.000 0.908 200 R HN 0.135 nan 8.270 nan 0.000 0.473 201 R N 0.170 120.573 120.500 -0.162 0.000 2.662 201 R HA 0.287 4.631 4.340 0.008 0.000 0.396 201 R C -0.874 175.364 176.300 -0.103 0.000 1.096 201 R CA -0.041 55.995 56.100 -0.107 0.000 1.081 201 R CB 0.977 31.242 30.300 -0.058 0.000 1.382 201 R HN -0.070 nan 8.270 nan 0.000 0.580 202 V N 1.584 121.405 119.914 -0.155 0.000 2.735 202 V HA 0.551 4.675 4.120 0.008 0.000 0.310 202 V C -0.298 175.709 176.094 -0.144 0.000 1.061 202 V CA -0.785 61.438 62.300 -0.128 0.000 0.913 202 V CB 3.003 34.759 31.823 -0.111 0.000 1.005 202 V HN 0.057 nan 8.190 nan 0.000 0.428 203 L N 4.607 125.756 121.223 -0.123 0.000 2.371 203 L HA 0.703 5.047 4.340 0.008 0.000 0.262 203 L C -0.961 175.874 176.870 -0.058 0.000 1.006 203 L CA -0.606 54.175 54.840 -0.099 0.000 0.818 203 L CB 2.556 44.550 42.059 -0.109 0.000 1.354 203 L HN 0.587 nan 8.230 nan 0.000 0.415 204 I N 2.401 122.950 120.570 -0.035 0.000 2.499 204 I HA 0.438 4.612 4.170 0.008 0.000 0.288 204 I C -1.691 174.451 176.117 0.042 0.000 1.048 204 I CA -0.747 60.557 61.300 0.008 0.000 1.062 204 I CB 2.048 40.057 38.000 0.014 0.000 1.238 204 I HN 0.475 nan 8.210 nan 0.000 0.426 205 L N 8.234 129.529 121.223 0.121 0.000 2.301 205 L HA 0.617 4.961 4.340 0.008 0.000 0.278 205 L C -1.363 175.616 176.870 0.181 0.000 1.022 205 L CA 0.283 55.235 54.840 0.186 0.000 0.854 205 L CB 0.724 42.940 42.059 0.261 0.000 1.226 205 L HN 0.565 nan 8.230 nan 0.000 0.429 206 D N 2.652 123.186 120.400 0.224 0.000 2.934 206 D HA 0.192 4.837 4.640 0.008 0.000 0.230 206 D C 0.486 176.919 176.300 0.222 0.000 1.204 206 D CA -0.243 53.891 54.000 0.223 0.000 0.873 206 D CB 1.655 42.615 40.800 0.267 0.000 1.645 206 D HN 0.642 nan 8.370 nan 0.000 0.502 207 N N 1.346 120.128 118.700 0.137 0.000 2.459 207 N HA -0.111 4.633 4.740 0.008 0.000 0.181 207 N C 0.196 175.753 175.510 0.079 0.000 1.046 207 N CA 0.072 53.187 53.050 0.108 0.000 0.904 207 N CB 0.306 38.835 38.487 0.070 0.000 0.964 207 N HN 0.093 nan 8.380 nan 0.000 0.444 208 S N 1.040 116.762 115.700 0.035 0.000 2.498 208 S HA 0.401 4.876 4.470 0.008 0.000 0.324 208 S C -1.908 172.526 174.600 -0.277 0.000 1.071 208 S CA -1.654 56.511 58.200 -0.058 0.000 1.113 208 S CB 1.637 64.811 63.200 -0.043 0.000 0.976 208 S HN -0.150 nan 8.310 nan 0.000 0.462 209 P HA -0.100 nan 4.420 nan 0.000 0.217 209 P C 1.266 178.105 177.300 -0.769 0.000 1.148 209 P CA 1.234 63.911 63.100 -0.704 0.000 0.828 209 P CB 0.118 31.690 31.700 -0.214 0.000 0.783 210 A N -0.850 121.733 122.820 -0.394 0.000 2.070 210 A HA -0.160 4.164 4.320 0.008 0.000 0.220 210 A C 2.251 179.635 177.584 -0.333 0.000 1.159 210 A CA 1.826 53.690 52.037 -0.289 0.000 0.656 210 A CB -1.388 17.515 19.000 -0.162 0.000 0.800 210 A HN 0.142 nan 8.150 nan 0.000 0.453 211 S N -1.002 114.470 115.700 -0.381 0.000 2.419 211 S HA -0.119 4.356 4.470 0.008 0.000 0.233 211 S C 1.034 175.510 174.600 -0.207 0.000 1.016 211 S CA 1.449 59.493 58.200 -0.261 0.000 0.974 211 S CB -0.411 62.697 63.200 -0.153 0.000 0.786 211 S HN 0.957 nan 8.310 nan 0.000 0.492 212 Y N -0.651 119.609 120.300 -0.067 0.000 2.713 212 Y HA 0.547 5.102 4.550 0.008 0.000 0.269 212 Y C 1.205 177.113 175.900 0.014 0.000 1.106 212 Y CA -1.019 57.076 58.100 -0.008 0.000 1.174 212 Y CB -1.311 37.185 38.460 0.060 0.000 1.186 212 Y HN 0.002 nan 8.280 nan 0.000 0.555 213 V N -2.740 117.135 119.914 -0.065 0.000 2.439 213 V HA -0.288 3.837 4.120 0.008 0.000 0.253 213 V C 1.579 177.798 176.094 0.208 0.000 1.074 213 V CA 1.726 64.043 62.300 0.029 0.000 1.076 213 V CB -0.904 30.887 31.823 -0.052 0.000 0.664 213 V HN 0.317 nan 8.190 nan 0.000 0.461 214 F N 0.737 120.663 119.950 -0.040 0.000 2.558 214 F HA 0.214 4.745 4.527 0.006 0.000 0.298 214 F C 1.536 176.992 175.800 -0.574 0.000 1.119 214 F CA 0.323 58.156 58.000 -0.278 0.000 1.451 214 F CB -0.761 38.062 39.000 -0.297 0.000 1.091 214 F HN 0.437 nan 8.300 nan 0.000 0.563 215 H N -0.268 118.986 119.070 0.306 0.000 2.823 215 H HA 0.165 4.725 4.556 0.006 0.000 0.222 215 H C -1.776 173.671 175.328 0.198 0.000 1.414 215 H CA -1.022 55.162 56.048 0.227 0.000 1.289 215 H CB 0.447 30.334 29.762 0.208 0.000 1.970 215 H HN -0.003 nan 8.280 nan 0.000 0.517 216 P HA -0.115 nan 4.420 nan 0.000 0.223 216 P C 0.494 177.861 177.300 0.112 0.000 1.144 216 P CA 1.028 64.269 63.100 0.235 0.000 0.783 216 P CB 0.494 32.322 31.700 0.213 0.000 0.771 217 D N -0.530 119.965 120.400 0.159 0.000 2.427 217 D HA 0.074 4.719 4.640 0.008 0.000 0.224 217 D C 0.518 176.988 176.300 0.283 0.000 1.157 217 D CA 0.107 54.224 54.000 0.195 0.000 0.828 217 D CB -0.084 40.818 40.800 0.169 0.000 0.974 217 D HN 0.226 nan 8.370 nan 0.000 0.498 218 N N -0.144 118.641 118.700 0.142 0.000 2.166 218 N HA 0.126 4.870 4.740 0.008 0.000 0.213 218 N C 0.121 175.574 175.510 -0.095 0.000 1.222 218 N CA -0.167 52.904 53.050 0.036 0.000 0.900 218 N CB 1.095 39.612 38.487 0.051 0.000 1.055 218 N HN -0.021 nan 8.380 nan 0.000 0.515 219 A N 0.683 123.366 122.820 -0.229 0.000 2.366 219 A HA 0.485 4.809 4.320 0.008 0.000 0.272 219 A C -0.257 177.204 177.584 -0.206 0.000 1.135 219 A CA -0.195 51.565 52.037 -0.461 0.000 0.804 219 A CB 0.426 18.643 19.000 -1.304 0.000 1.064 219 A HN 0.008 nan 8.150 nan 0.000 0.499 220 V N 6.381 126.232 119.914 -0.105 0.000 2.275 220 V HA 0.278 4.402 4.120 0.008 0.000 0.272 220 V C -1.954 174.140 176.094 -0.000 0.000 1.028 220 V CA -1.365 60.933 62.300 -0.003 0.000 0.810 220 V CB 0.984 32.875 31.823 0.113 0.000 1.043 220 V HN 0.890 nan 8.190 nan 0.000 0.453 221 P HA 0.163 nan 4.420 nan 0.000 0.267 221 P C -0.720 176.602 177.300 0.036 0.000 1.200 221 P CA 0.337 63.466 63.100 0.048 0.000 0.772 221 P CB 2.067 33.788 31.700 0.036 0.000 0.855 222 V N 1.547 121.508 119.914 0.078 0.000 2.891 222 V HA 0.582 4.707 4.120 0.008 0.000 0.304 222 V C -0.716 175.424 176.094 0.076 0.000 1.171 222 V CA -0.808 61.527 62.300 0.058 0.000 0.943 222 V CB 1.956 33.819 31.823 0.066 0.000 1.037 222 V HN 0.838 nan 8.190 nan 0.000 0.427 223 A N 4.338 127.200 122.820 0.071 0.000 2.407 223 A HA 0.659 4.983 4.320 0.008 0.000 0.248 223 A C 0.545 178.200 177.584 0.119 0.000 1.082 223 A CA 0.178 52.274 52.037 0.098 0.000 0.785 223 A CB 0.257 19.320 19.000 0.105 0.000 1.020 223 A HN 1.186 nan 8.150 nan 0.000 0.489 224 S N 0.780 116.556 115.700 0.127 0.000 2.533 224 S HA 0.211 4.685 4.470 0.008 0.000 0.282 224 S C -0.554 174.081 174.600 0.058 0.000 1.304 224 S CA 0.188 58.419 58.200 0.052 0.000 1.063 224 S CB 0.070 63.325 63.200 0.092 0.000 0.881 224 S HN 0.629 nan 8.310 nan 0.000 0.493 225 W N 3.702 124.816 121.300 -0.309 0.000 2.551 225 W HA 0.623 5.287 4.660 0.006 0.000 0.330 225 W C -0.727 175.424 176.519 -0.614 0.000 1.063 225 W CA -0.913 56.300 57.345 -0.220 0.000 1.222 225 W CB 0.580 29.986 29.460 -0.090 0.000 1.349 225 W HN 0.650 nan 8.180 nan 0.000 0.536 226 F N 1.143 120.408 119.950 -1.142 0.000 2.421 226 F HA 0.145 4.676 4.527 0.006 0.000 0.270 226 F C 1.217 176.085 175.800 -1.553 0.000 0.894 226 F CA 0.450 57.647 58.000 -1.340 0.000 1.128 226 F CB 0.131 38.537 39.000 -0.990 0.000 1.011 226 F HN 0.291 nan 8.300 nan 0.000 0.788 227 D N -2.584 117.059 120.400 -1.262 0.000 2.489 227 D HA 0.068 4.713 4.640 0.008 0.000 0.343 227 D C -0.339 175.801 176.300 -0.267 0.000 1.295 227 D CA -0.188 53.350 54.000 -0.771 0.000 0.908 227 D CB -1.319 39.314 40.800 -0.279 0.000 1.382 227 D HN -0.011 nan 8.370 nan 0.000 0.468 228 N N 1.433 119.995 118.700 -0.229 0.000 2.400 228 N HA 0.002 4.747 4.740 0.008 0.000 0.278 228 N C 0.744 176.569 175.510 0.524 0.000 1.247 228 N CA 0.087 53.252 53.050 0.193 0.000 0.970 228 N CB 0.373 38.975 38.487 0.191 0.000 1.312 228 N HN 0.022 nan 8.380 nan 0.000 0.488 229 M N 1.122 120.925 119.600 0.338 0.000 2.700 229 M HA -0.017 4.468 4.480 0.008 0.000 0.249 229 M C 0.841 177.248 176.300 0.178 0.000 1.082 229 M CA 0.590 56.061 55.300 0.285 0.000 1.077 229 M CB -0.780 31.927 32.600 0.178 0.000 1.477 229 M HN 0.402 nan 8.290 nan 0.000 0.529 230 S N -0.380 115.431 115.700 0.185 0.000 2.556 230 S HA 0.025 4.499 4.470 0.008 0.000 0.216 230 S C 0.606 175.296 174.600 0.150 0.000 0.970 230 S CA -0.377 57.902 58.200 0.132 0.000 0.912 230 S CB 0.203 63.465 63.200 0.103 0.000 0.790 230 S HN 0.476 nan 8.310 nan 0.000 0.504 231 D N 2.464 122.987 120.400 0.205 0.000 2.443 231 D HA 0.002 4.647 4.640 0.008 0.000 0.239 231 D C 0.546 176.924 176.300 0.129 0.000 1.136 231 D CA 0.835 54.938 54.000 0.172 0.000 0.879 231 D CB 0.918 41.841 40.800 0.204 0.000 1.195 231 D HN 0.297 nan 8.370 nan 0.000 0.443 232 T N -0.316 114.298 114.554 0.099 0.000 3.332 232 T HA 0.100 4.455 4.350 0.008 0.000 0.304 232 T C 1.055 175.770 174.700 0.025 0.000 0.971 232 T CA -0.580 61.568 62.100 0.079 0.000 0.954 232 T CB 0.476 69.376 68.868 0.053 0.000 1.175 232 T HN 0.310 nan 8.240 nan 0.000 0.519 233 E N 1.832 122.033 120.200 0.002 0.000 2.033 233 E HA -0.093 4.261 4.350 0.008 0.000 0.199 233 E C 1.940 178.483 176.600 -0.095 0.000 1.011 233 E CA 1.438 57.816 56.400 -0.037 0.000 0.815 233 E CB -0.300 29.379 29.700 -0.036 0.000 0.755 233 E HN 0.559 nan 8.360 nan 0.000 0.451 234 L N 0.240 121.351 121.223 -0.186 0.000 2.042 234 L HA -0.216 4.129 4.340 0.008 0.000 0.210 234 L C 2.799 179.611 176.870 -0.098 0.000 1.076 234 L CA 1.341 55.949 54.840 -0.388 0.000 0.749 234 L CB -0.769 40.968 42.059 -0.537 0.000 0.893 234 L HN 0.308 nan 8.230 nan 0.000 0.432 235 H N 0.581 119.563 119.070 -0.148 0.000 2.321 235 H HA -0.178 4.384 4.556 0.009 0.000 0.300 235 H C 1.478 176.771 175.328 -0.058 0.000 1.087 235 H CA 1.864 57.808 56.048 -0.172 0.000 1.319 235 H CB 0.212 29.636 29.762 -0.562 0.000 1.379 235 H HN 0.337 nan 8.280 nan 0.000 0.501 236 D N 0.658 120.981 120.400 -0.129 0.000 2.310 236 D HA -0.082 4.562 4.640 0.008 0.000 0.212 236 D C 2.311 178.576 176.300 -0.059 0.000 0.965 236 D CA 0.320 54.247 54.000 -0.122 0.000 0.879 236 D CB 0.030 40.812 40.800 -0.029 0.000 0.921 236 D HN 0.426 nan 8.370 nan 0.000 0.510 237 L N 0.089 121.328 121.223 0.027 0.000 2.341 237 L HA 0.029 4.373 4.340 0.008 0.000 0.214 237 L C 2.355 179.441 176.870 0.361 0.000 1.115 237 L CA 0.068 55.005 54.840 0.161 0.000 0.820 237 L CB -0.019 42.204 42.059 0.273 0.000 0.944 237 L HN -0.006 nan 8.230 nan 0.000 0.452 238 L N 0.640 122.055 121.223 0.319 0.000 2.013 238 L HA -0.179 4.166 4.340 0.008 0.000 0.212 238 L C -0.076 176.924 176.870 0.217 0.000 1.073 238 L CA 1.647 56.684 54.840 0.328 0.000 0.753 238 L CB -1.840 40.300 42.059 0.134 0.000 0.890 238 L HN 0.255 nan 8.230 nan 0.000 0.432 239 P HA -0.259 nan 4.420 nan 0.000 0.216 239 P C 1.643 179.012 177.300 0.115 0.000 1.150 239 P CA 1.630 64.772 63.100 0.071 0.000 0.837 239 P CB -0.176 31.540 31.700 0.027 0.000 0.786 240 F N 0.386 120.316 119.950 -0.034 0.000 2.075 240 F HA -0.153 4.373 4.527 -0.002 0.000 0.297 240 F C 2.130 177.886 175.800 -0.072 0.000 1.113 240 F CA 1.453 59.383 58.000 -0.116 0.000 1.218 240 F CB -1.149 37.693 39.000 -0.262 0.000 0.984 240 F HN -0.297 nan 8.300 nan 0.000 0.472 241 F N 0.819 120.829 119.950 0.101 0.000 2.171 241 F HA -0.131 4.407 4.527 0.018 0.000 0.300 241 F C 2.461 178.321 175.800 0.100 0.000 1.090 241 F CA 1.600 59.678 58.000 0.129 0.000 1.293 241 F CB -1.051 38.144 39.000 0.325 0.000 1.013 241 F HN 0.011 nan 8.300 nan 0.000 0.486 242 E N 0.683 120.998 120.200 0.191 0.000 2.070 242 E HA -0.275 4.079 4.350 0.008 0.000 0.197 242 E C 2.204 178.784 176.600 -0.034 0.000 1.004 242 E CA 1.977 58.397 56.400 0.032 0.000 0.805 242 E CB -0.341 29.368 29.700 0.016 0.000 0.744 242 E HN 0.636 nan 8.360 nan 0.000 0.451 243 Q N -0.473 119.289 119.800 -0.064 0.000 2.245 243 Q HA -0.039 4.305 4.340 0.008 0.000 0.201 243 Q C 2.181 178.106 176.000 -0.126 0.000 0.955 243 Q CA 0.867 56.611 55.803 -0.099 0.000 0.870 243 Q CB -0.270 28.407 28.738 -0.101 0.000 0.945 243 Q HN 0.306 nan 8.270 nan 0.000 0.461 244 L N 1.893 123.013 121.223 -0.173 0.000 2.141 244 L HA -0.117 4.227 4.340 0.008 0.000 0.209 244 L C 2.612 179.513 176.870 0.052 0.000 1.094 244 L CA 1.335 56.099 54.840 -0.126 0.000 0.763 244 L CB -0.442 41.494 42.059 -0.205 0.000 0.908 244 L HN 0.423 nan 8.230 nan 0.000 0.437 245 S N -0.492 115.263 115.700 0.091 0.000 2.500 245 S HA -0.166 4.308 4.470 0.008 0.000 0.239 245 S C 1.879 176.427 174.600 -0.087 0.000 0.989 245 S CA 0.755 58.917 58.200 -0.063 0.000 0.951 245 S CB -0.284 62.617 63.200 -0.498 0.000 0.759 245 S HN 0.447 nan 8.310 nan 0.000 0.523 246 R N 0.769 121.229 120.500 -0.067 0.000 2.206 246 R HA 0.248 4.593 4.340 0.008 0.000 0.198 246 R C 0.960 177.233 176.300 -0.046 0.000 0.986 246 R CA 0.552 56.614 56.100 -0.064 0.000 1.029 246 R CB -0.083 30.178 30.300 -0.065 0.000 0.966 246 R HN 0.517 nan 8.270 nan 0.000 0.487 247 V N 0.152 120.041 119.914 -0.042 0.000 3.096 247 V HA 0.015 4.139 4.120 0.008 0.000 0.306 247 V C 0.117 176.194 176.094 -0.029 0.000 1.088 247 V CA 0.156 62.434 62.300 -0.036 0.000 1.129 247 V CB 1.097 32.892 31.823 -0.046 0.000 1.014 247 V HN 0.049 nan 8.190 nan 0.000 0.486 248 D N 0.088 120.474 120.400 -0.024 0.000 2.301 248 D HA 0.143 4.787 4.640 0.008 0.000 0.206 248 D C 0.093 176.377 176.300 -0.027 0.000 0.979 248 D CA 1.103 55.091 54.000 -0.021 0.000 0.874 248 D CB 0.198 40.991 40.800 -0.011 0.000 0.968 248 D HN 0.795 nan 8.370 nan 0.000 0.510 249 D N -0.001 120.382 120.400 -0.029 0.000 2.575 249 D HA 0.041 4.686 4.640 0.008 0.000 0.250 249 D C 1.350 177.604 176.300 -0.077 0.000 1.279 249 D CA -0.367 53.606 54.000 -0.045 0.000 0.925 249 D CB 2.096 42.913 40.800 0.029 0.000 1.261 249 D HN -0.073 nan 8.370 nan 0.000 0.567 250 V N 3.068 122.869 119.914 -0.189 0.000 2.594 250 V HA -0.211 3.914 4.120 0.008 0.000 0.253 250 V C 1.680 177.716 176.094 -0.097 0.000 1.069 250 V CA 1.147 63.337 62.300 -0.183 0.000 1.082 250 V CB -1.181 30.485 31.823 -0.261 0.000 0.680 250 V HN 0.473 nan 8.190 nan 0.000 0.469 251 Y N 2.663 122.969 120.300 0.009 0.000 2.333 251 Y HA -0.115 4.436 4.550 0.003 0.000 0.290 251 Y C 3.076 178.984 175.900 0.014 0.000 1.144 251 Y CA 1.106 59.215 58.100 0.016 0.000 1.228 251 Y CB -1.154 37.317 38.460 0.019 0.000 0.985 251 Y HN 0.558 nan 8.280 nan 0.000 0.542 252 S N -1.238 114.546 115.700 0.140 0.000 2.419 252 S HA -0.104 4.371 4.470 0.008 0.000 0.233 252 S C 1.730 176.368 174.600 0.064 0.000 1.016 252 S CA 1.462 59.712 58.200 0.084 0.000 0.974 252 S CB -0.824 62.405 63.200 0.047 0.000 0.786 252 S HN 0.184 nan 8.310 nan 0.000 0.492 253 V N 0.530 120.478 119.914 0.056 0.000 3.379 253 V HA 0.326 4.451 4.120 0.008 0.000 0.249 253 V C 1.887 178.040 176.094 0.098 0.000 1.184 253 V CA 0.410 62.743 62.300 0.056 0.000 1.106 253 V CB -0.244 31.582 31.823 0.005 0.000 0.826 253 V HN 0.418 nan 8.190 nan 0.000 0.465 254 L N -0.402 120.888 121.223 0.111 0.000 2.592 254 L HA 0.323 4.668 4.340 0.008 0.000 0.227 254 L C 0.343 177.290 176.870 0.128 0.000 1.127 254 L CA 0.083 55.001 54.840 0.131 0.000 0.884 254 L CB -0.150 41.991 42.059 0.135 0.000 1.065 254 L HN 0.261 nan 8.230 nan 0.000 0.457 255 R N 1.083 121.657 120.500 0.124 0.000 1.383 255 R HA -0.165 4.180 4.340 0.008 0.000 0.410 255 R C -0.472 175.874 176.300 0.077 0.000 1.316 255 R CA 0.235 56.388 56.100 0.088 0.000 1.123 255 R CB -0.602 29.733 30.300 0.058 0.000 3.323 255 R HN 0.333 nan 8.270 nan 0.000 0.492 256 Q N 0.000 119.816 119.800 0.027 0.000 2.315 256 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 256 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 256 Q CB 0.000 28.547 28.738 -0.318 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481