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 3p1m_1_B DATA FIRST_RESID 66 DATA SEQUENCE KITVHFINRD GETLTTKGKV GDSLLDVVVE NNLDIDGFGA CEGTLACSTC DATA SEQUENCE HLIFEDHIYE KLDAITDEEN DMLDLAYGLT DRSRLGCQIC LTKSMDNMTV DATA SEQUENCE RVPETVADAR QSIDVGKTSA ENLYFQ 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.602 176.600 0.004 0.000 0.988 66 K CA 0.000 56.291 56.287 0.007 0.000 0.838 66 K CB 0.000 32.506 32.500 0.009 0.000 1.064 67 I N -0.484 120.088 120.570 0.002 0.000 2.846 67 I HA 0.803 4.973 4.170 -0.000 0.000 0.307 67 I C -0.468 175.632 176.117 -0.028 0.000 1.053 67 I CA -0.866 60.429 61.300 -0.008 0.000 1.050 67 I CB 2.736 40.734 38.000 -0.003 0.000 1.239 67 I HN -0.013 nan 8.210 nan 0.000 0.439 68 T N 3.937 118.455 114.554 -0.060 0.000 2.799 68 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 68 T C -0.367 174.204 174.700 -0.216 0.000 0.973 68 T CA -0.381 61.639 62.100 -0.133 0.000 1.035 68 T CB 1.361 70.134 68.868 -0.158 0.000 0.932 68 T HN 0.426 nan 8.240 nan 0.000 0.469 69 V N 4.646 124.422 119.914 -0.230 0.000 2.588 69 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 69 V C -0.505 175.409 176.094 -0.300 0.000 1.042 69 V CA -1.048 61.092 62.300 -0.267 0.000 0.877 69 V CB 1.618 33.349 31.823 -0.153 0.000 0.996 69 V HN 0.846 nan 8.190 nan 0.000 0.425 70 H N 4.100 123.119 119.070 -0.084 0.000 2.489 70 H HA 0.502 5.058 4.556 -0.000 0.000 0.322 70 H C -1.059 174.168 175.328 -0.168 0.000 1.091 70 H CA -0.326 55.703 56.048 -0.031 0.000 1.291 70 H CB 1.254 30.996 29.762 -0.034 0.000 1.436 70 H HN 0.472 nan 8.280 nan 0.000 0.480 71 F N 2.280 122.240 119.950 0.017 0.000 2.436 71 F HA 0.354 4.881 4.527 -0.000 0.000 0.340 71 F C 0.657 176.428 175.800 -0.047 0.000 1.113 71 F CA -0.721 57.241 58.000 -0.062 0.000 1.022 71 F CB 1.441 40.370 39.000 -0.119 0.000 1.128 71 F HN 0.277 nan 8.300 nan 0.000 0.466 72 I N 3.573 124.188 120.570 0.076 0.000 2.304 72 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 72 I C 0.156 176.295 176.117 0.036 0.000 1.018 72 I CA -0.544 60.778 61.300 0.037 0.000 1.260 72 I CB 0.608 38.603 38.000 -0.008 0.000 1.390 72 I HN 0.571 nan 8.210 nan 0.000 0.475 73 N N 4.768 123.484 118.700 0.027 0.000 2.381 73 N HA 0.176 4.916 4.740 -0.000 0.000 0.254 73 N C 1.132 176.645 175.510 0.004 0.000 1.264 73 N CA -0.015 53.038 53.050 0.006 0.000 0.942 73 N CB 0.911 39.390 38.487 -0.013 0.000 1.190 73 N HN 0.409 nan 8.380 nan 0.000 0.495 74 R N 0.093 120.596 120.500 0.006 0.000 2.105 74 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 74 R C 0.691 176.995 176.300 0.008 0.000 1.135 74 R CA 1.401 57.509 56.100 0.013 0.000 0.967 74 R CB -0.058 30.256 30.300 0.023 0.000 0.861 74 R HN 0.549 nan 8.270 nan 0.000 0.442 75 D N -1.008 119.394 120.400 0.002 0.000 2.263 75 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 75 D C 1.267 177.567 176.300 -0.000 0.000 0.971 75 D CA 1.585 55.585 54.000 -0.000 0.000 0.867 75 D CB -0.057 40.740 40.800 -0.005 0.000 0.929 75 D HN 0.490 nan 8.370 nan 0.000 0.492 76 G N -0.051 108.749 108.800 -0.001 0.000 2.159 76 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.227 76 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.227 76 G C 0.140 175.038 174.900 -0.003 0.000 0.986 76 G CA 0.409 45.507 45.100 -0.002 0.000 0.651 76 G HN 0.404 nan 8.290 nan 0.000 0.523 77 E N 0.561 120.760 120.200 -0.002 0.000 2.249 77 E HA 0.646 4.996 4.350 -0.000 0.000 0.280 77 E C 0.275 176.881 176.600 0.010 0.000 1.016 77 E CA 0.379 56.779 56.400 -0.001 0.000 0.830 77 E CB 1.051 30.748 29.700 -0.005 0.000 1.081 77 E HN 0.475 nan 8.360 nan 0.000 0.395 78 T N 5.119 119.681 114.554 0.013 0.000 2.744 78 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 78 T C -0.069 174.666 174.700 0.058 0.000 0.957 78 T CA -0.408 61.714 62.100 0.037 0.000 1.002 78 T CB 0.074 68.947 68.868 0.008 0.000 0.919 78 T HN 0.436 nan 8.240 nan 0.000 0.468 79 L N 3.273 124.557 121.223 0.100 0.000 2.305 79 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 79 L C 0.331 177.313 176.870 0.186 0.000 1.013 79 L CA -0.795 54.098 54.840 0.088 0.000 0.819 79 L CB 1.398 43.458 42.059 0.002 0.000 1.227 79 L HN 0.535 nan 8.230 nan 0.000 0.417 80 T N 1.321 115.974 114.554 0.165 0.000 2.771 80 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 80 T C -0.078 174.670 174.700 0.080 0.000 0.982 80 T CA -0.234 61.981 62.100 0.192 0.000 0.978 80 T CB 1.811 70.833 68.868 0.256 0.000 0.930 80 T HN 0.653 nan 8.240 nan 0.000 0.447 81 T N 2.315 116.900 114.554 0.052 0.000 2.778 81 T HA 0.574 4.924 4.350 -0.000 0.000 0.293 81 T C -1.608 173.097 174.700 0.008 0.000 1.144 81 T CA -0.789 61.329 62.100 0.029 0.000 1.010 81 T CB 1.360 70.245 68.868 0.027 0.000 1.325 81 T HN 0.417 nan 8.240 nan 0.000 0.515 82 K N 0.608 121.014 120.400 0.010 0.000 2.397 82 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 82 K C -0.582 176.029 176.600 0.019 0.000 0.932 82 K CA -0.882 55.407 56.287 0.003 0.000 0.795 82 K CB 1.997 34.497 32.500 -0.001 0.000 1.159 82 K HN 0.727 nan 8.250 nan 0.000 0.424 83 G N 2.019 110.833 108.800 0.023 0.000 2.533 83 G HA2 0.420 4.380 3.960 -0.000 0.000 0.304 83 G HA3 0.420 4.380 3.960 -0.000 0.000 0.304 83 G C -1.162 173.753 174.900 0.025 0.000 1.263 83 G CA -0.717 44.403 45.100 0.034 0.000 0.964 83 G HN 0.349 nan 8.290 nan 0.000 0.479 84 K N 0.222 120.638 120.400 0.027 0.000 2.270 84 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 84 K C 0.268 176.883 176.600 0.025 0.000 1.023 84 K CA -0.427 55.873 56.287 0.022 0.000 0.955 84 K CB 1.763 34.275 32.500 0.021 0.000 0.975 84 K HN 0.214 nan 8.250 nan 0.000 0.471 85 V N 2.752 122.678 119.914 0.020 0.000 2.617 85 V HA 0.083 4.203 4.120 -0.000 0.000 0.304 85 V C 1.516 177.623 176.094 0.021 0.000 1.040 85 V CA 1.668 63.980 62.300 0.020 0.000 1.149 85 V CB 0.234 32.066 31.823 0.015 0.000 0.914 85 V HN 1.113 nan 8.190 nan 0.000 0.487 86 G N 3.668 112.482 108.800 0.024 0.000 2.234 86 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 86 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 86 G C -0.016 174.903 174.900 0.031 0.000 0.997 86 G CA 0.055 45.169 45.100 0.023 0.000 0.623 86 G HN 0.661 nan 8.290 nan 0.000 0.514 87 D N 1.306 121.730 120.400 0.039 0.000 2.341 87 D HA 0.523 5.163 4.640 -0.000 0.000 0.245 87 D C 1.070 177.411 176.300 0.069 0.000 1.106 87 D CA 0.704 54.734 54.000 0.051 0.000 0.905 87 D CB 1.435 42.267 40.800 0.053 0.000 1.202 87 D HN 0.553 nan 8.370 nan 0.000 0.426 88 S N 1.078 116.826 115.700 0.080 0.000 2.601 88 S HA 0.164 4.634 4.470 -0.000 0.000 0.271 88 S C 1.435 176.125 174.600 0.150 0.000 1.305 88 S CA -0.666 57.598 58.200 0.108 0.000 1.022 88 S CB 0.774 64.035 63.200 0.102 0.000 0.940 88 S HN 0.430 nan 8.310 nan 0.000 0.525 89 L N 1.301 122.645 121.223 0.200 0.000 2.191 89 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 89 L C 2.384 179.442 176.870 0.313 0.000 1.103 89 L CA 0.772 55.772 54.840 0.267 0.000 0.769 89 L CB -0.611 41.628 42.059 0.300 0.000 0.908 89 L HN 0.752 nan 8.230 nan 0.000 0.438 90 L N -0.234 121.176 121.223 0.312 0.000 2.017 90 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 90 L C 2.087 179.075 176.870 0.197 0.000 1.073 90 L CA 1.915 56.954 54.840 0.332 0.000 0.745 90 L CB -0.773 41.422 42.059 0.227 0.000 0.894 90 L HN 0.228 nan 8.230 nan 0.000 0.432 91 D N -0.628 119.855 120.400 0.140 0.000 2.133 91 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 91 D C 2.314 178.659 176.300 0.074 0.000 0.997 91 D CA 1.802 55.856 54.000 0.091 0.000 0.840 91 D CB -0.361 40.484 40.800 0.074 0.000 0.947 91 D HN 0.321 nan 8.370 nan 0.000 0.452 92 V N 0.757 120.730 119.914 0.097 0.000 2.295 92 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 92 V C 2.724 178.805 176.094 -0.022 0.000 1.049 92 V CA 1.036 63.379 62.300 0.071 0.000 1.024 92 V CB -0.484 31.436 31.823 0.162 0.000 0.648 92 V HN 0.053 nan 8.190 nan 0.000 0.447 93 V N -0.304 119.575 119.914 -0.058 0.000 2.287 93 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 93 V C 2.364 178.392 176.094 -0.108 0.000 1.053 93 V CA 2.111 64.275 62.300 -0.226 0.000 1.027 93 V CB -0.495 31.167 31.823 -0.268 0.000 0.646 93 V HN 0.404 nan 8.190 nan 0.000 0.447 94 V N -0.590 119.319 119.914 -0.008 0.000 2.346 94 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 94 V C 2.355 178.444 176.094 -0.009 0.000 1.037 94 V CA 1.821 64.125 62.300 0.007 0.000 1.029 94 V CB -0.540 31.310 31.823 0.044 0.000 0.663 94 V HN 0.529 nan 8.190 nan 0.000 0.454 95 E N 0.276 120.475 120.200 -0.001 0.000 2.204 95 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 95 E C 1.472 178.061 176.600 -0.018 0.000 0.990 95 E CA 1.347 57.745 56.400 -0.002 0.000 0.821 95 E CB -0.126 29.580 29.700 0.009 0.000 0.750 95 E HN 0.689 nan 8.360 nan 0.000 0.477 96 N N 0.171 118.847 118.700 -0.040 0.000 2.203 96 N HA 0.066 4.806 4.740 -0.000 0.000 0.207 96 N C -0.686 174.779 175.510 -0.075 0.000 1.130 96 N CA -0.177 52.840 53.050 -0.055 0.000 0.861 96 N CB 0.574 39.021 38.487 -0.066 0.000 1.005 96 N HN -0.029 nan 8.380 nan 0.000 0.507 97 N N 1.447 120.104 118.700 -0.072 0.000 2.714 97 N HA -0.164 4.576 4.740 -0.000 0.000 0.253 97 N C -0.943 174.507 175.510 -0.100 0.000 1.024 97 N CA 0.717 53.725 53.050 -0.069 0.000 0.726 97 N CB -0.985 37.476 38.487 -0.045 0.000 0.908 97 N HN 0.380 nan 8.380 nan 0.000 0.542 98 L N -0.032 121.095 121.223 -0.160 0.000 2.418 98 L HA 0.167 4.507 4.340 -0.000 0.000 0.265 98 L C 1.336 178.102 176.870 -0.174 0.000 1.143 98 L CA -0.425 54.287 54.840 -0.214 0.000 0.809 98 L CB 0.475 42.295 42.059 -0.398 0.000 1.124 98 L HN -0.015 nan 8.230 nan 0.000 0.456 99 D N 2.764 123.074 120.400 -0.149 0.000 2.982 99 D HA 0.203 4.843 4.640 -0.000 0.000 0.238 99 D C -0.366 175.874 176.300 -0.101 0.000 1.168 99 D CA 0.154 54.094 54.000 -0.099 0.000 0.947 99 D CB -0.494 40.263 40.800 -0.071 0.000 1.147 99 D HN 0.224 nan 8.370 nan 0.000 0.450 100 I N 1.432 121.930 120.570 -0.121 0.000 2.390 100 I HA 0.187 4.357 4.170 -0.000 0.000 0.283 100 I C -0.182 175.936 176.117 0.002 0.000 1.016 100 I CA -1.022 60.224 61.300 -0.091 0.000 1.151 100 I CB 1.368 39.238 38.000 -0.217 0.000 1.293 100 I HN -0.185 nan 8.210 nan 0.000 0.458 101 D N 5.119 125.534 120.400 0.025 0.000 2.350 101 D HA 0.326 4.966 4.640 -0.000 0.000 0.249 101 D C 1.235 177.589 176.300 0.090 0.000 1.119 101 D CA 0.613 54.640 54.000 0.044 0.000 0.886 101 D CB 1.473 42.288 40.800 0.025 0.000 1.195 101 D HN 0.865 nan 8.370 nan 0.000 0.437 102 G N 1.586 110.438 108.800 0.087 0.000 2.205 102 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 102 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 102 G C 0.295 175.266 174.900 0.118 0.000 0.980 102 G CA -0.118 45.032 45.100 0.084 0.000 0.632 102 G HN 0.482 nan 8.290 nan 0.000 0.533 103 F N 1.990 121.947 119.950 0.012 0.000 2.506 103 F HA 0.442 4.969 4.527 -0.000 0.000 0.371 103 F C 1.308 177.124 175.800 0.027 0.000 1.078 103 F CA 1.208 59.223 58.000 0.026 0.000 1.195 103 F CB 0.637 39.645 39.000 0.014 0.000 1.099 103 F HN 1.123 nan 8.300 nan 0.000 0.548 104 G N 4.321 112.940 108.800 -0.301 0.000 2.248 104 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 104 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 104 G C 0.763 175.630 174.900 -0.054 0.000 1.085 104 G CA 0.107 45.103 45.100 -0.172 0.000 0.845 104 G HN 1.268 nan 8.290 nan 0.000 0.494 105 A N -0.430 122.356 122.820 -0.057 0.000 1.908 105 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 105 A C 2.773 180.346 177.584 -0.018 0.000 1.181 105 A CA 2.666 54.689 52.037 -0.022 0.000 0.627 105 A CB -0.929 18.059 19.000 -0.020 0.000 0.818 105 A HN 2.073 nan 8.150 nan 0.000 0.445 106 C N -1.159 118.124 119.300 -0.029 0.000 2.576 106 C HA 0.384 4.844 4.460 -0.000 0.000 0.267 106 C C 0.787 175.770 174.990 -0.011 0.000 1.364 106 C CA 0.337 59.344 59.018 -0.018 0.000 1.723 106 C CB -1.739 25.988 27.740 -0.022 0.000 1.778 106 C HN 0.653 nan 8.230 nan 0.000 0.572 107 E N 0.137 120.332 120.200 -0.009 0.000 2.476 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.251 107 E C 1.003 177.608 176.600 0.008 0.000 1.130 107 E CA 0.690 57.094 56.400 0.006 0.000 0.736 107 E CB -1.788 27.919 29.700 0.011 0.000 1.298 107 E HN 1.440 nan 8.360 nan 0.000 0.400 108 G N 0.098 108.897 108.800 -0.002 0.000 2.182 108 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 108 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 108 G C 0.432 175.335 174.900 0.004 0.000 1.042 108 G CA 0.760 45.863 45.100 0.005 0.000 0.775 108 G HN 0.663 nan 8.290 nan 0.000 0.501 109 T N -1.896 112.656 114.554 -0.003 0.000 3.214 109 T HA 0.545 4.895 4.350 -0.000 0.000 0.264 109 T C 1.164 175.860 174.700 -0.006 0.000 1.012 109 T CA 0.297 62.396 62.100 -0.002 0.000 0.901 109 T CB 0.053 68.919 68.868 -0.002 0.000 1.070 109 T HN 1.269 nan 8.240 nan 0.000 0.561 110 L N -0.162 121.056 121.223 -0.009 0.000 3.660 110 L HA -0.261 4.079 4.340 -0.000 0.000 0.440 110 L C 1.135 177.997 176.870 -0.013 0.000 1.262 110 L CA 0.506 55.339 54.840 -0.011 0.000 0.837 110 L CB -1.500 40.554 42.059 -0.008 0.000 1.689 110 L HN 0.618 nan 8.230 nan 0.000 0.890 111 A N -1.623 121.187 122.820 -0.016 0.000 2.600 111 A HA 0.430 4.750 4.320 -0.000 0.000 0.252 111 A C 0.522 178.096 177.584 -0.017 0.000 1.200 111 A CA 0.430 52.459 52.037 -0.014 0.000 0.981 111 A CB 0.279 19.273 19.000 -0.010 0.000 1.207 111 A HN 0.643 nan 8.150 nan 0.000 0.577 112 C N -3.156 116.129 119.300 -0.025 0.000 3.119 112 C HA 0.857 5.317 4.460 -0.000 0.000 0.359 112 C C 0.729 175.700 174.990 -0.032 0.000 1.486 112 C CA 0.050 59.051 59.018 -0.028 0.000 1.556 112 C CB 1.280 28.997 27.740 -0.038 0.000 2.063 112 C HN 0.106 nan 8.230 nan 0.000 0.454 113 S N -0.379 115.306 115.700 -0.026 0.000 2.754 113 S HA 0.113 4.583 4.470 -0.000 0.000 0.247 113 S C 1.196 175.790 174.600 -0.011 0.000 1.031 113 S CA 0.489 58.677 58.200 -0.019 0.000 1.014 113 S CB -0.044 63.153 63.200 -0.005 0.000 0.918 113 S HN 1.015 nan 8.310 nan 0.000 0.519 114 T N -1.335 113.172 114.554 -0.078 0.000 3.067 114 T HA -0.054 4.296 4.350 -0.000 0.000 0.257 114 T C 1.830 176.292 174.700 -0.398 0.000 1.105 114 T CA 0.763 62.789 62.100 -0.123 0.000 1.104 114 T CB -0.852 67.950 68.868 -0.110 0.000 0.925 114 T HN 0.612 nan 8.240 nan 0.000 0.498 115 C N 1.150 120.143 119.300 -0.512 0.000 2.551 115 C HA 0.320 4.780 4.460 -0.000 0.000 0.284 115 C C 1.221 176.125 174.990 -0.143 0.000 1.329 115 C CA -1.517 56.960 59.018 -0.902 0.000 1.683 115 C CB -2.892 24.549 27.740 -0.498 0.000 1.730 115 C HN 0.672 nan 8.230 nan 0.000 0.591 116 H N 1.109 120.140 119.070 -0.064 0.000 3.125 116 H HA 0.351 4.907 4.556 -0.000 0.000 0.310 116 H C -0.630 174.842 175.328 0.241 0.000 0.980 116 H CA 0.287 56.402 56.048 0.112 0.000 1.422 116 H CB 0.257 30.077 29.762 0.097 0.000 1.432 116 H HN 0.515 nan 8.280 nan 0.000 0.577 117 L N 5.972 127.411 121.223 0.361 0.000 2.393 117 L HA 0.420 4.760 4.340 -0.000 0.000 0.260 117 L C -0.596 176.327 176.870 0.089 0.000 1.002 117 L CA -0.958 53.937 54.840 0.091 0.000 0.818 117 L CB 2.347 44.402 42.059 -0.007 0.000 1.369 117 L HN 0.593 nan 8.230 nan 0.000 0.412 118 I N 1.000 121.491 120.570 -0.132 0.000 2.412 118 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 118 I C -0.937 175.077 176.117 -0.171 0.000 0.987 118 I CA -0.262 61.031 61.300 -0.012 0.000 1.180 118 I CB 1.550 39.514 38.000 -0.060 0.000 1.340 118 I HN 0.287 nan 8.210 nan 0.000 0.455 119 F N 2.989 122.944 119.950 0.008 0.000 2.523 119 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 119 F C 0.644 176.428 175.800 -0.026 0.000 1.061 119 F CA -0.796 57.208 58.000 0.006 0.000 0.967 119 F CB 1.108 40.166 39.000 0.097 0.000 1.218 119 F HN 0.374 nan 8.300 nan 0.000 0.480 120 E N 1.060 121.339 120.200 0.132 0.000 2.398 120 E HA -0.040 4.310 4.350 -0.000 0.000 0.263 120 E C -0.003 176.644 176.600 0.078 0.000 1.046 120 E CA -0.223 56.216 56.400 0.066 0.000 0.908 120 E CB 0.594 30.308 29.700 0.022 0.000 0.963 120 E HN 0.553 nan 8.360 nan 0.000 0.431 121 D N 1.913 122.372 120.400 0.097 0.000 2.230 121 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 121 D C 1.761 178.146 176.300 0.141 0.000 1.006 121 D CA 1.816 55.888 54.000 0.120 0.000 0.853 121 D CB -0.410 40.465 40.800 0.124 0.000 0.959 121 D HN 0.663 nan 8.370 nan 0.000 0.449 122 H N -0.053 119.076 119.070 0.099 0.000 2.495 122 H HA -0.015 4.541 4.556 -0.000 0.000 0.287 122 H C 1.990 177.369 175.328 0.085 0.000 1.033 122 H CA 0.550 56.646 56.048 0.080 0.000 1.307 122 H CB -0.161 29.634 29.762 0.054 0.000 1.401 122 H HN 0.150 nan 8.280 nan 0.000 0.555 123 I N 0.762 121.034 120.570 -0.498 0.000 2.277 123 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 123 I C 2.494 178.561 176.117 -0.083 0.000 1.094 123 I CA 0.704 61.850 61.300 -0.256 0.000 1.393 123 I CB -1.417 36.484 38.000 -0.165 0.000 1.078 123 I HN 0.159 nan 8.210 nan 0.000 0.417 124 Y N 2.233 122.460 120.300 -0.122 0.000 2.128 124 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 124 Y C 2.708 178.538 175.900 -0.115 0.000 1.154 124 Y CA 2.343 60.357 58.100 -0.142 0.000 1.149 124 Y CB -0.347 38.089 38.460 -0.041 0.000 0.976 124 Y HN 0.271 nan 8.280 nan 0.000 0.505 125 E N 0.291 120.516 120.200 0.042 0.000 2.187 125 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 125 E C 1.847 178.382 176.600 -0.109 0.000 1.004 125 E CA 1.978 58.366 56.400 -0.021 0.000 0.813 125 E CB -0.155 29.587 29.700 0.069 0.000 0.736 125 E HN 0.524 nan 8.360 nan 0.000 0.468 126 K N 0.279 120.611 120.400 -0.115 0.000 2.358 126 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 126 K C 0.773 177.283 176.600 -0.149 0.000 1.025 126 K CA 0.094 56.322 56.287 -0.099 0.000 1.104 126 K CB -0.265 32.206 32.500 -0.049 0.000 0.855 126 K HN 0.059 nan 8.250 nan 0.000 0.531 127 L N 1.915 122.991 121.223 -0.245 0.000 2.452 127 L HA 0.172 4.512 4.340 -0.000 0.000 0.267 127 L C -0.382 176.358 176.870 -0.217 0.000 1.188 127 L CA -0.996 53.683 54.840 -0.268 0.000 0.821 127 L CB 0.643 42.447 42.059 -0.425 0.000 1.102 127 L HN 0.309 nan 8.230 nan 0.000 0.470 128 D N 1.417 121.718 120.400 -0.166 0.000 2.472 128 D HA 0.144 4.784 4.640 -0.000 0.000 0.237 128 D C 0.267 176.482 176.300 -0.142 0.000 1.141 128 D CA 0.119 54.044 54.000 -0.124 0.000 0.875 128 D CB 0.810 41.556 40.800 -0.090 0.000 1.192 128 D HN 0.604 nan 8.370 nan 0.000 0.450 129 A N 2.829 125.580 122.820 -0.114 0.000 2.587 129 A HA -0.008 4.312 4.320 -0.000 0.000 0.235 129 A C 0.602 178.129 177.584 -0.095 0.000 1.044 129 A CA -0.085 51.888 52.037 -0.107 0.000 0.754 129 A CB -0.086 18.869 19.000 -0.074 0.000 0.968 129 A HN 0.687 nan 8.150 nan 0.000 0.509 130 I N 3.042 123.554 120.570 -0.097 0.000 2.533 130 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 130 I C 1.211 177.299 176.117 -0.048 0.000 1.109 130 I CA 0.067 61.323 61.300 -0.073 0.000 1.412 130 I CB 0.686 38.647 38.000 -0.065 0.000 1.396 130 I HN 0.882 nan 8.210 nan 0.000 0.543 131 T N 2.308 116.839 114.554 -0.039 0.000 2.828 131 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 131 T C 0.911 175.598 174.700 -0.023 0.000 1.019 131 T CA -0.556 61.527 62.100 -0.029 0.000 1.031 131 T CB 1.005 69.859 68.868 -0.024 0.000 1.001 131 T HN 0.589 nan 8.240 nan 0.000 0.531 132 D N 0.338 120.726 120.400 -0.019 0.000 2.104 132 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 132 D C 1.969 178.260 176.300 -0.014 0.000 0.994 132 D CA 1.356 55.347 54.000 -0.015 0.000 0.830 132 D CB -0.156 40.636 40.800 -0.013 0.000 0.959 132 D HN 0.767 nan 8.370 nan 0.000 0.452 133 E N 0.505 120.697 120.200 -0.014 0.000 2.048 133 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 133 E C 2.028 178.620 176.600 -0.013 0.000 1.021 133 E CA 1.227 57.620 56.400 -0.012 0.000 0.825 133 E CB -0.081 29.612 29.700 -0.011 0.000 0.756 133 E HN 0.349 nan 8.360 nan 0.000 0.454 134 E N 0.484 120.675 120.200 -0.015 0.000 2.085 134 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 134 E C 1.922 178.512 176.600 -0.017 0.000 0.994 134 E CA 1.522 57.913 56.400 -0.015 0.000 0.801 134 E CB -0.089 29.601 29.700 -0.016 0.000 0.743 134 E HN 0.074 nan 8.360 nan 0.000 0.453 135 N N 0.498 119.188 118.700 -0.017 0.000 2.166 135 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 135 N C 1.340 176.839 175.510 -0.018 0.000 1.019 135 N CA 1.594 54.633 53.050 -0.017 0.000 0.856 135 N CB -0.044 38.434 38.487 -0.015 0.000 0.993 135 N HN 0.185 nan 8.380 nan 0.000 0.426 136 D N -0.341 120.049 120.400 -0.016 0.000 2.104 136 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 136 D C 1.761 178.050 176.300 -0.018 0.000 0.994 136 D CA 1.030 55.021 54.000 -0.015 0.000 0.830 136 D CB -0.111 40.682 40.800 -0.012 0.000 0.959 136 D HN 0.338 nan 8.370 nan 0.000 0.452 137 M N -0.167 119.421 119.600 -0.020 0.000 2.200 137 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 137 M C 2.184 178.461 176.300 -0.038 0.000 1.066 137 M CA 0.466 55.752 55.300 -0.023 0.000 1.127 137 M CB -0.830 31.757 32.600 -0.021 0.000 1.379 137 M HN 0.043 nan 8.290 nan 0.000 0.420 138 L N 1.078 122.275 121.223 -0.044 0.000 2.141 138 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 138 L C 1.689 178.508 176.870 -0.085 0.000 1.094 138 L CA 1.840 56.634 54.840 -0.076 0.000 0.763 138 L CB -0.820 41.208 42.059 -0.051 0.000 0.908 138 L HN 0.169 nan 8.230 nan 0.000 0.437 139 D N -0.448 119.922 120.400 -0.050 0.000 2.182 139 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 139 D C 2.008 178.284 176.300 -0.040 0.000 0.986 139 D CA 1.323 55.298 54.000 -0.042 0.000 0.847 139 D CB -0.053 40.732 40.800 -0.024 0.000 0.942 139 D HN 0.377 nan 8.370 nan 0.000 0.467 140 L N 0.040 121.243 121.223 -0.033 0.000 2.591 140 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 140 L C 0.870 177.738 176.870 -0.003 0.000 1.133 140 L CA -0.414 54.421 54.840 -0.009 0.000 0.880 140 L CB -0.118 41.940 42.059 -0.000 0.000 1.033 140 L HN -0.133 nan 8.230 nan 0.000 0.450 141 A N -0.201 122.579 122.820 -0.066 0.000 2.488 141 A HA 0.013 4.333 4.320 -0.000 0.000 0.249 141 A C -0.633 176.964 177.584 0.021 0.000 1.083 141 A CA -0.034 51.951 52.037 -0.087 0.000 0.768 141 A CB -0.238 18.487 19.000 -0.457 0.000 1.017 141 A HN 0.248 nan 8.150 nan 0.000 0.496 142 Y N 2.131 122.461 120.300 0.051 0.000 2.377 142 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 142 Y C 1.278 177.264 175.900 0.144 0.000 1.108 142 Y CA 0.804 58.951 58.100 0.078 0.000 1.308 142 Y CB 0.529 39.035 38.460 0.077 0.000 1.216 142 Y HN 1.458 nan 8.280 nan 0.000 0.518 143 G N 5.389 113.848 108.800 -0.569 0.000 2.225 143 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 143 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 143 G C -0.440 174.467 174.900 0.012 0.000 1.060 143 G CA -0.009 44.906 45.100 -0.309 0.000 0.833 143 G HN 0.831 nan 8.290 nan 0.000 0.498 144 L N 1.827 123.023 121.223 -0.044 0.000 2.540 144 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 144 L C 1.074 177.954 176.870 0.016 0.000 1.212 144 L CA 1.240 56.065 54.840 -0.026 0.000 0.893 144 L CB 0.487 42.489 42.059 -0.096 0.000 1.138 144 L HN 0.702 nan 8.230 nan 0.000 0.491 145 T N -0.030 114.567 114.554 0.072 0.000 2.926 145 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 145 T C 0.310 175.001 174.700 -0.015 0.000 1.054 145 T CA -0.130 61.984 62.100 0.024 0.000 1.015 145 T CB 1.298 70.186 68.868 0.032 0.000 1.167 145 T HN 0.631 nan 8.240 nan 0.000 0.526 146 D N -0.403 119.954 120.400 -0.072 0.000 2.332 146 D HA 0.040 4.680 4.640 -0.000 0.000 0.244 146 D C 0.898 176.936 176.300 -0.436 0.000 1.136 146 D CA -0.150 53.765 54.000 -0.141 0.000 0.884 146 D CB 0.014 40.753 40.800 -0.102 0.000 0.906 146 D HN 0.398 nan 8.370 nan 0.000 0.520 147 R N -0.256 120.012 120.500 -0.387 0.000 2.590 147 R HA 0.235 4.575 4.340 -0.000 0.000 0.410 147 R C -0.294 175.989 176.300 -0.028 0.000 1.010 147 R CA -0.309 55.391 56.100 -0.667 0.000 1.155 147 R CB 0.549 30.646 30.300 -0.339 0.000 1.455 147 R HN -0.010 nan 8.270 nan 0.000 0.567 148 S N 1.606 117.393 115.700 0.146 0.000 2.545 148 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 148 S C 0.209 175.047 174.600 0.398 0.000 1.299 148 S CA -0.286 58.140 58.200 0.377 0.000 1.048 148 S CB 1.367 64.772 63.200 0.341 0.000 0.938 148 S HN 0.061 nan 8.310 nan 0.000 0.496 149 R N 1.084 121.869 120.500 0.475 0.000 2.781 149 R HA 0.431 4.771 4.340 -0.000 0.000 0.269 149 R C -1.292 175.214 176.300 0.343 0.000 1.025 149 R CA -0.815 55.457 56.100 0.288 0.000 0.914 149 R CB 0.818 31.162 30.300 0.073 0.000 1.236 149 R HN 0.523 nan 8.270 nan 0.000 0.465 150 L N 1.488 122.825 121.223 0.191 0.000 2.261 150 L HA 0.243 4.583 4.340 -0.000 0.000 0.289 150 L C 1.644 178.636 176.870 0.203 0.000 1.059 150 L CA -0.098 54.840 54.840 0.163 0.000 0.816 150 L CB 1.238 43.334 42.059 0.062 0.000 1.191 150 L HN 0.921 nan 8.230 nan 0.000 0.431 151 G N 1.990 110.965 108.800 0.292 0.000 2.501 151 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 151 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 151 G C 1.385 176.446 174.900 0.268 0.000 1.114 151 G CA 0.973 46.302 45.100 0.381 0.000 0.757 151 G HN 0.853 nan 8.290 nan 0.000 0.559 152 C N -1.513 117.885 119.300 0.164 0.000 2.618 152 C HA 0.331 4.791 4.460 -0.000 0.000 0.264 152 C C 2.014 177.053 174.990 0.082 0.000 1.334 152 C CA -0.102 58.986 59.018 0.116 0.000 1.731 152 C CB -0.028 27.745 27.740 0.056 0.000 1.852 152 C HN 0.303 nan 8.230 nan 0.000 0.566 153 Q N 0.756 120.601 119.800 0.074 0.000 2.384 153 Q HA 0.341 4.681 4.340 -0.000 0.000 0.207 153 Q C 0.308 176.328 176.000 0.033 0.000 0.904 153 Q CA 0.450 56.276 55.803 0.039 0.000 0.933 153 Q CB 0.398 29.145 28.738 0.015 0.000 1.077 153 Q HN 0.581 nan 8.270 nan 0.000 0.522 154 I N 1.010 121.623 120.570 0.072 0.000 2.304 154 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 154 I C -0.023 176.145 176.117 0.084 0.000 1.018 154 I CA -0.927 60.405 61.300 0.053 0.000 1.260 154 I CB 0.493 38.547 38.000 0.090 0.000 1.390 154 I HN -0.068 nan 8.210 nan 0.000 0.475 155 C N 6.785 126.110 119.300 0.042 0.000 2.358 155 C HA 0.468 4.928 4.460 -0.000 0.000 0.342 155 C C 0.756 175.772 174.990 0.044 0.000 1.234 155 C CA -0.822 58.224 59.018 0.047 0.000 1.969 155 C CB 1.017 28.773 27.740 0.026 0.000 2.346 155 C HN 0.552 nan 8.230 nan 0.000 0.525 156 L N 3.804 125.059 121.223 0.053 0.000 2.455 156 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 156 L C 0.928 177.814 176.870 0.027 0.000 1.174 156 L CA 0.592 55.458 54.840 0.045 0.000 0.869 156 L CB 0.314 42.400 42.059 0.045 0.000 1.130 156 L HN 0.855 nan 8.230 nan 0.000 0.474 157 T N -1.151 113.416 114.554 0.021 0.000 2.932 157 T HA 0.258 4.608 4.350 -0.000 0.000 0.289 157 T C 0.759 175.470 174.700 0.018 0.000 1.039 157 T CA -1.017 61.092 62.100 0.015 0.000 1.024 157 T CB 2.115 70.987 68.868 0.007 0.000 1.090 157 T HN 0.530 nan 8.240 nan 0.000 0.496 158 K N 0.523 120.933 120.400 0.016 0.000 2.160 158 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 158 K C 2.241 178.856 176.600 0.025 0.000 1.047 158 K CA 1.759 58.056 56.287 0.018 0.000 0.930 158 K CB -0.403 32.107 32.500 0.015 0.000 0.720 158 K HN 0.760 nan 8.250 nan 0.000 0.450 159 S N -0.184 115.534 115.700 0.030 0.000 2.555 159 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 159 S C 1.603 176.240 174.600 0.061 0.000 0.978 159 S CA 0.556 58.784 58.200 0.047 0.000 0.934 159 S CB -0.093 63.137 63.200 0.049 0.000 0.766 159 S HN 0.253 nan 8.310 nan 0.000 0.533 160 M N 1.399 121.024 119.600 0.042 0.000 2.618 160 M HA 0.177 4.657 4.480 -0.000 0.000 0.240 160 M C 0.231 176.549 176.300 0.029 0.000 1.123 160 M CA 0.005 55.328 55.300 0.039 0.000 1.060 160 M CB -0.378 32.241 32.600 0.032 0.000 1.535 160 M HN 0.176 nan 8.290 nan 0.000 0.507 161 D N 1.760 122.177 120.400 0.028 0.000 2.531 161 D HA -0.099 4.541 4.640 -0.000 0.000 0.239 161 D C 0.448 176.763 176.300 0.024 0.000 1.144 161 D CA 1.137 55.144 54.000 0.011 0.000 0.869 161 D CB 0.298 41.109 40.800 0.017 0.000 1.160 161 D HN 0.190 nan 8.370 nan 0.000 0.484 162 N N 1.336 120.023 118.700 -0.022 0.000 2.800 162 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 162 N C 0.001 175.581 175.510 0.117 0.000 1.078 162 N CA 0.947 54.015 53.050 0.030 0.000 0.804 162 N CB -1.473 37.087 38.487 0.122 0.000 1.135 162 N HN 0.658 nan 8.380 nan 0.000 0.565 163 M N -0.982 118.644 119.600 0.044 0.000 2.198 163 M HA 0.305 4.785 4.480 -0.000 0.000 0.315 163 M C 0.051 176.365 176.300 0.022 0.000 1.134 163 M CA 0.458 55.788 55.300 0.050 0.000 1.171 163 M CB 0.637 33.239 32.600 0.002 0.000 1.413 163 M HN -0.044 nan 8.290 nan 0.000 0.467 164 T N 2.597 117.151 114.554 -0.000 0.000 2.792 164 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 164 T C -0.466 174.106 174.700 -0.213 0.000 0.990 164 T CA -0.825 61.237 62.100 -0.062 0.000 0.960 164 T CB 1.373 70.238 68.868 -0.005 0.000 0.939 164 T HN 0.673 nan 8.240 nan 0.000 0.439 165 V N 1.673 121.352 119.914 -0.393 0.000 2.715 165 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 165 V C -0.296 175.594 176.094 -0.340 0.000 1.054 165 V CA -1.364 60.624 62.300 -0.520 0.000 0.928 165 V CB 1.789 33.104 31.823 -0.846 0.000 1.007 165 V HN 0.843 nan 8.190 nan 0.000 0.437 166 R N 2.537 122.882 120.500 -0.258 0.000 2.460 166 R HA 0.730 5.070 4.340 -0.000 0.000 0.303 166 R C -1.290 174.944 176.300 -0.110 0.000 0.968 166 R CA -0.618 55.401 56.100 -0.136 0.000 0.889 166 R CB 1.996 32.237 30.300 -0.099 0.000 1.123 166 R HN 0.769 nan 8.270 nan 0.000 0.455 167 V N 6.954 126.847 119.914 -0.035 0.000 2.408 167 V HA 0.291 4.411 4.120 -0.000 0.000 0.267 167 V C -1.813 174.268 176.094 -0.023 0.000 1.047 167 V CA -1.436 60.867 62.300 0.005 0.000 0.937 167 V CB 0.669 32.516 31.823 0.039 0.000 0.999 167 V HN 0.811 nan 8.190 nan 0.000 0.472 168 P HA 0.270 nan 4.420 nan 0.000 0.279 168 P C -0.322 177.003 177.300 0.040 0.000 1.252 168 P CA -0.670 62.393 63.100 -0.062 0.000 0.811 168 P CB 0.826 32.400 31.700 -0.210 0.000 1.035 169 E N 0.206 120.456 120.200 0.083 0.000 2.404 169 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 169 E C -0.017 176.690 176.600 0.178 0.000 1.074 169 E CA -0.587 55.880 56.400 0.112 0.000 0.917 169 E CB -0.005 29.761 29.700 0.110 0.000 0.965 169 E HN 0.473 nan 8.360 nan 0.000 0.433 170 T N -0.691 113.917 114.554 0.089 0.000 2.881 170 T HA 0.094 4.444 4.350 -0.000 0.000 0.278 170 T C 0.972 175.523 174.700 -0.249 0.000 0.982 170 T CA -0.394 61.720 62.100 0.024 0.000 0.989 170 T CB 1.535 70.403 68.868 -0.001 0.000 1.058 170 T HN 0.430 nan 8.240 nan 0.000 0.529 171 V N 1.246 120.846 119.914 -0.525 0.000 2.407 171 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 171 V C 2.807 178.649 176.094 -0.420 0.000 1.055 171 V CA 2.522 64.262 62.300 -0.934 0.000 1.049 171 V CB -1.425 29.998 31.823 -0.665 0.000 0.662 171 V HN 1.070 nan 8.190 nan 0.000 0.455 172 A N -0.395 122.291 122.820 -0.222 0.000 1.883 172 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 172 A C 1.986 179.514 177.584 -0.095 0.000 1.186 172 A CA 2.024 53.989 52.037 -0.121 0.000 0.624 172 A CB -0.795 18.163 19.000 -0.070 0.000 0.822 172 A HN 0.626 nan 8.150 nan 0.000 0.444 173 D N -0.014 120.337 120.400 -0.083 0.000 2.149 173 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 173 D C 1.999 178.278 176.300 -0.036 0.000 0.990 173 D CA 1.577 55.554 54.000 -0.039 0.000 0.839 173 D CB -0.263 40.533 40.800 -0.007 0.000 0.948 173 D HN 0.471 nan 8.370 nan 0.000 0.460 174 A N 0.268 123.046 122.820 -0.071 0.000 2.132 174 A HA 0.000 4.320 4.320 -0.000 0.000 0.213 174 A C 1.374 178.942 177.584 -0.027 0.000 1.154 174 A CA -0.112 51.913 52.037 -0.020 0.000 0.753 174 A CB -0.044 18.975 19.000 0.031 0.000 0.826 174 A HN -0.001 nan 8.150 nan 0.000 0.469 175 R N 0.283 120.744 120.500 -0.065 0.000 2.491 175 R HA 0.207 4.547 4.340 -0.000 0.000 0.283 175 R C 0.494 176.782 176.300 -0.020 0.000 1.072 175 R CA 0.140 56.213 56.100 -0.045 0.000 1.048 175 R CB 0.344 30.606 30.300 -0.063 0.000 0.983 175 R HN 0.505 nan 8.270 nan 0.000 0.450 176 Q N 0.771 120.567 119.800 -0.007 0.000 2.462 176 Q HA 0.090 4.430 4.340 -0.000 0.000 0.224 176 Q C -0.170 175.829 176.000 -0.002 0.000 0.911 176 Q CA 0.428 56.230 55.803 -0.001 0.000 0.925 176 Q CB 0.890 29.631 28.738 0.006 0.000 1.063 176 Q HN 0.726 nan 8.270 nan 0.000 0.572 177 S N -0.869 114.830 115.700 -0.002 0.000 2.588 177 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 177 S C -0.579 174.019 174.600 -0.004 0.000 1.130 177 S CA -0.891 57.307 58.200 -0.002 0.000 0.855 177 S CB 1.364 64.565 63.200 0.002 0.000 1.116 177 S HN 0.141 nan 8.310 nan 0.000 0.472 178 I N 1.576 122.144 120.570 -0.004 0.000 2.882 178 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 178 I C -0.159 175.958 176.117 0.001 0.000 1.139 178 I CA -0.083 61.215 61.300 -0.004 0.000 1.379 178 I CB 0.544 38.541 38.000 -0.005 0.000 1.410 178 I HN 0.654 nan 8.210 nan 0.000 0.594 179 D N 3.108 123.509 120.400 0.002 0.000 2.225 179 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 179 D C -0.650 175.654 176.300 0.006 0.000 1.052 179 D CA -0.256 53.747 54.000 0.006 0.000 0.909 179 D CB 1.614 42.420 40.800 0.009 0.000 1.186 179 D HN -0.002 nan 8.370 nan 0.000 0.431 180 V N 1.827 121.746 119.914 0.008 0.000 2.450 180 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 180 V C 1.163 177.263 176.094 0.010 0.000 1.019 180 V CA -0.132 62.173 62.300 0.009 0.000 1.062 180 V CB 0.476 32.305 31.823 0.010 0.000 0.979 180 V HN 0.587 nan 8.190 nan 0.000 0.477 181 G N 5.547 114.352 108.800 0.009 0.000 2.355 181 G HA2 0.541 4.501 3.960 -0.000 0.000 0.276 181 G HA3 0.541 4.501 3.960 -0.000 0.000 0.276 181 G C -0.260 174.647 174.900 0.012 0.000 1.198 181 G CA -0.577 44.529 45.100 0.010 0.000 0.876 181 G HN 0.836 nan 8.290 nan 0.000 0.478 182 K N 0.371 120.779 120.400 0.014 0.000 2.435 182 K HA 0.594 4.914 4.320 -0.000 0.000 0.251 182 K C 0.596 177.205 176.600 0.016 0.000 0.954 182 K CA -0.573 55.723 56.287 0.016 0.000 0.820 182 K CB 1.846 34.357 32.500 0.020 0.000 1.292 182 K HN 0.366 nan 8.250 nan 0.000 0.436 183 T N -1.818 112.746 114.554 0.017 0.000 2.953 183 T HA 0.075 4.425 4.350 -0.000 0.000 0.247 183 T C 0.545 175.257 174.700 0.020 0.000 1.029 183 T CA 0.239 62.349 62.100 0.016 0.000 1.144 183 T CB -0.044 68.833 68.868 0.014 0.000 0.870 183 T HN 0.435 nan 8.240 nan 0.000 0.446 184 S N 0.828 116.543 115.700 0.025 0.000 2.501 184 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 184 S C 1.468 176.090 174.600 0.037 0.000 1.096 184 S CA -0.405 57.814 58.200 0.031 0.000 1.063 184 S CB 1.581 64.805 63.200 0.040 0.000 1.042 184 S HN 0.514 nan 8.310 nan 0.000 0.494 185 A N 2.591 125.432 122.820 0.036 0.000 1.915 185 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 185 A C 0.798 178.422 177.584 0.066 0.000 1.198 185 A CA 1.482 53.544 52.037 0.042 0.000 0.647 185 A CB -0.639 18.380 19.000 0.032 0.000 0.825 185 A HN 0.843 nan 8.150 nan 0.000 0.456 186 E N 0.400 120.650 120.200 0.084 0.000 2.345 186 E HA 0.227 4.577 4.350 -0.000 0.000 0.259 186 E C -0.272 176.422 176.600 0.158 0.000 1.117 186 E CA -0.896 55.593 56.400 0.149 0.000 0.913 186 E CB 0.281 30.086 29.700 0.175 0.000 1.057 186 E HN 0.368 nan 8.360 nan 0.000 0.432 187 N N 0.990 119.830 118.700 0.232 0.000 2.329 187 N HA -0.089 4.651 4.740 -0.000 0.000 0.237 187 N C 0.943 176.514 175.510 0.101 0.000 1.258 187 N CA 0.278 53.410 53.050 0.137 0.000 0.866 187 N CB 0.436 38.963 38.487 0.068 0.000 1.102 187 N HN 0.446 nan 8.380 nan 0.000 0.440 188 L N 0.977 122.228 121.223 0.048 0.000 2.046 188 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 188 L C 2.111 178.991 176.870 0.016 0.000 1.077 188 L CA 1.273 56.133 54.840 0.033 0.000 0.747 188 L CB -0.419 41.653 42.059 0.021 0.000 0.896 188 L HN 0.618 nan 8.230 nan 0.000 0.432 189 Y N -0.115 120.081 120.300 -0.172 0.000 2.114 189 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 189 Y C 2.184 177.981 175.900 -0.172 0.000 1.165 189 Y CA 1.878 59.818 58.100 -0.265 0.000 1.148 189 Y CB -0.187 37.964 38.460 -0.515 0.000 0.972 189 Y HN 0.018 nan 8.280 nan 0.000 0.504 190 F N 0.476 120.438 119.950 0.020 0.000 2.293 190 F HA -0.022 4.505 4.527 0.000 0.000 0.297 190 F C 1.679 177.428 175.800 -0.084 0.000 1.089 190 F CA 0.419 58.385 58.000 -0.056 0.000 1.377 190 F CB -1.196 37.842 39.000 0.063 0.000 1.051 190 F HN 0.064 nan 8.300 nan 0.000 0.511 191 Q N 0.000 119.876 119.800 0.126 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 191 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481