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 2j3g_1_E DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.434 175.510 -0.127 0.000 1.280 71 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 71 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 72 P HA -0.153 nan 4.420 nan 0.000 0.216 72 P C 1.441 178.424 177.300 -0.529 0.000 1.153 72 P CA 1.097 64.058 63.100 -0.230 0.000 0.858 72 P CB -0.099 31.523 31.700 -0.131 0.000 0.789 73 c N -0.880 117.329 118.600 -0.652 0.000 2.413 73 c HA -0.093 4.477 4.570 -0.001 0.000 0.277 73 c C 2.826 176.674 174.090 -0.403 0.000 1.265 73 c CA 0.534 56.379 56.329 -0.806 0.000 1.752 73 c CB -1.951 40.311 42.510 -0.413 0.000 1.998 73 c HN 0.094 nan 8.230 nan 0.000 0.489 74 L N 0.733 121.807 121.223 -0.248 0.000 2.109 74 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 74 L C 2.712 179.515 176.870 -0.113 0.000 1.086 74 L CA 2.107 56.862 54.840 -0.142 0.000 0.760 74 L CB -0.525 41.473 42.059 -0.101 0.000 0.910 74 L HN 0.543 nan 8.230 nan 0.000 0.437 75 T N -3.935 110.546 114.554 -0.121 0.000 3.023 75 T HA 0.244 4.594 4.350 -0.001 0.000 0.253 75 T C 0.999 175.671 174.700 -0.047 0.000 1.038 75 T CA 0.141 62.200 62.100 -0.069 0.000 0.962 75 T CB -0.133 68.706 68.868 -0.049 0.000 1.018 75 T HN 0.169 nan 8.240 nan 0.000 0.521 76 G N 3.047 111.796 108.800 -0.085 0.000 2.634 76 G HA2 0.531 4.490 3.960 -0.001 0.000 0.255 76 G HA3 0.531 4.490 3.960 -0.001 0.000 0.255 76 G C -2.530 172.436 174.900 0.111 0.000 1.205 76 G CA -1.307 43.821 45.100 0.047 0.000 0.884 76 G HN 0.225 nan 8.290 nan 0.000 0.549 77 P HA 0.290 nan 4.420 nan 0.000 0.278 77 P C 0.024 177.388 177.300 0.106 0.000 1.238 77 P CA -0.511 62.629 63.100 0.067 0.000 0.794 77 P CB 1.866 33.554 31.700 -0.020 0.000 0.955 78 R N 0.386 120.909 120.500 0.037 0.000 2.167 78 R HA 0.164 4.503 4.340 -0.001 0.000 0.201 78 R C 1.048 177.341 176.300 -0.013 0.000 1.024 78 R CA 1.036 57.157 56.100 0.034 0.000 1.053 78 R CB -0.629 29.680 30.300 0.014 0.000 0.987 78 R HN 0.666 nan 8.270 nan 0.000 0.493 79 T N -4.185 110.343 114.554 -0.043 0.000 2.887 79 T HA 0.218 4.567 4.350 -0.001 0.000 0.292 79 T C 1.183 175.825 174.700 -0.098 0.000 1.087 79 T CA -0.774 61.288 62.100 -0.064 0.000 1.009 79 T CB 1.678 70.505 68.868 -0.069 0.000 1.203 79 T HN 0.019 nan 8.240 nan 0.000 0.518 80 c N 0.474 119.013 118.600 -0.102 0.000 2.419 80 c HA 0.042 4.612 4.570 -0.001 0.000 0.281 80 c C 2.693 176.687 174.090 -0.159 0.000 1.336 80 c CA 0.773 57.019 56.329 -0.138 0.000 1.770 80 c CB -1.228 41.226 42.510 -0.094 0.000 1.929 80 c HN 1.059 nan 8.230 nan 0.000 0.509 81 K N 1.689 121.996 120.400 -0.154 0.000 2.063 81 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 81 K C 1.450 177.965 176.600 -0.141 0.000 1.048 81 K CA 1.790 57.976 56.287 -0.167 0.000 0.928 81 K CB -0.531 31.865 32.500 -0.174 0.000 0.713 81 K HN 0.373 nan 8.250 nan 0.000 0.442 82 D N 0.131 120.459 120.400 -0.119 0.000 2.104 82 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 82 D C 1.914 178.144 176.300 -0.117 0.000 0.994 82 D CA 1.228 55.169 54.000 -0.099 0.000 0.830 82 D CB -0.186 40.571 40.800 -0.072 0.000 0.959 82 D HN 0.183 nan 8.370 nan 0.000 0.452 83 L N 0.072 121.193 121.223 -0.169 0.000 2.083 83 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 83 L C 2.382 179.147 176.870 -0.174 0.000 1.083 83 L CA 0.425 55.129 54.840 -0.227 0.000 0.752 83 L CB -0.306 41.462 42.059 -0.486 0.000 0.899 83 L HN 0.078 nan 8.230 nan 0.000 0.433 84 L N -0.105 120.996 121.223 -0.203 0.000 2.046 84 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 84 L C 1.912 178.638 176.870 -0.241 0.000 1.077 84 L CA 1.909 56.610 54.840 -0.231 0.000 0.747 84 L CB -0.620 41.332 42.059 -0.178 0.000 0.896 84 L HN 0.203 nan 8.230 nan 0.000 0.432 85 D N -0.629 119.675 120.400 -0.159 0.000 2.219 85 D HA -0.144 4.495 4.640 -0.001 0.000 0.205 85 D C 2.122 178.351 176.300 -0.118 0.000 0.970 85 D CA 0.841 54.767 54.000 -0.122 0.000 0.851 85 D CB -0.104 40.645 40.800 -0.086 0.000 0.943 85 D HN 0.214 nan 8.370 nan 0.000 0.488 86 R N -0.440 120.000 120.500 -0.100 0.000 2.323 86 R HA 0.184 4.523 4.340 -0.001 0.000 0.198 86 R C 1.021 177.227 176.300 -0.156 0.000 0.988 86 R CA 0.639 56.703 56.100 -0.060 0.000 1.041 86 R CB -0.031 30.297 30.300 0.047 0.000 0.926 86 R HN 0.174 nan 8.270 nan 0.000 0.476 87 G N 0.073 108.680 108.800 -0.322 0.000 2.149 87 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.235 87 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.235 87 G C -0.837 173.616 174.900 -0.745 0.000 1.018 87 G CA -0.199 44.551 45.100 -0.584 0.000 0.728 87 G HN 0.468 nan 8.290 nan 0.000 0.508 88 H N -0.841 117.887 119.070 -0.570 0.000 2.690 88 H HA 0.553 5.108 4.556 -0.001 0.000 0.289 88 H C 0.635 175.716 175.328 -0.411 0.000 1.089 88 H CA -0.453 55.380 56.048 -0.357 0.000 1.299 88 H CB 0.436 30.007 29.762 -0.318 0.000 1.405 88 H HN 0.166 nan 8.280 nan 0.000 0.463 89 F N 1.369 121.359 119.950 0.067 0.000 2.731 89 F HA 0.149 4.676 4.527 -0.001 0.000 0.298 89 F C -0.023 175.809 175.800 0.054 0.000 1.106 89 F CA -0.175 57.848 58.000 0.039 0.000 1.329 89 F CB 0.480 39.485 39.000 0.008 0.000 1.100 89 F HN 0.327 nan 8.300 nan 0.000 0.592 90 L N 0.255 121.617 121.223 0.232 0.000 2.289 90 L HA 0.330 4.670 4.340 -0.001 0.000 0.285 90 L C 0.609 177.574 176.870 0.159 0.000 1.049 90 L CA -0.499 54.443 54.840 0.170 0.000 0.804 90 L CB 1.059 43.209 42.059 0.153 0.000 1.195 90 L HN -0.170 nan 8.230 nan 0.000 0.428 91 S N 1.476 117.235 115.700 0.098 0.000 2.568 91 S HA 0.652 5.121 4.470 -0.001 0.000 0.282 91 S C 0.398 175.022 174.600 0.042 0.000 1.338 91 S CA 0.360 58.596 58.200 0.060 0.000 1.045 91 S CB 0.624 63.831 63.200 0.012 0.000 0.873 91 S HN 0.993 nan 8.310 nan 0.000 0.516 92 G N 0.933 109.713 108.800 -0.033 0.000 2.324 92 G HA2 0.273 4.233 3.960 -0.001 0.000 0.293 92 G HA3 0.273 4.233 3.960 -0.001 0.000 0.293 92 G C -2.188 172.524 174.900 -0.314 0.000 1.297 92 G CA -1.154 43.863 45.100 -0.138 0.000 0.853 92 G HN 0.575 nan 8.290 nan 0.000 0.535 93 W N 0.792 121.950 121.300 -0.237 0.000 2.345 93 W HA 0.682 5.341 4.660 -0.001 0.000 0.308 93 W C 0.385 176.642 176.519 -0.437 0.000 1.273 93 W CA 0.307 57.507 57.345 -0.242 0.000 1.243 93 W CB 0.786 30.122 29.460 -0.206 0.000 1.260 93 W HN 0.564 nan 8.180 nan 0.000 0.509 94 H N -0.118 118.967 119.070 0.025 0.000 2.865 94 H HA 0.396 4.952 4.556 -0.001 0.000 0.372 94 H C -0.188 175.097 175.328 -0.071 0.000 1.173 94 H CA -1.008 55.005 56.048 -0.059 0.000 1.147 94 H CB 1.992 31.650 29.762 -0.174 0.000 1.805 94 H HN 0.185 nan 8.280 nan 0.000 0.553 95 T N 2.306 116.869 114.554 0.016 0.000 2.806 95 T HA 0.551 4.900 4.350 -0.001 0.000 0.290 95 T C 0.024 174.584 174.700 -0.233 0.000 0.966 95 T CA -0.654 61.371 62.100 -0.124 0.000 1.060 95 T CB -0.223 68.544 68.868 -0.167 0.000 0.927 95 T HN 0.531 nan 8.240 nan 0.000 0.485 96 I N 1.618 122.013 120.570 -0.291 0.000 3.133 96 I HA 0.695 4.864 4.170 -0.001 0.000 0.311 96 I C -1.519 174.291 176.117 -0.512 0.000 1.072 96 I CA -1.779 59.347 61.300 -0.290 0.000 1.015 96 I CB 1.799 39.727 38.000 -0.120 0.000 1.233 96 I HN 0.519 nan 8.210 nan 0.000 0.473 97 Y N 2.100 122.386 120.300 -0.024 0.000 2.341 97 Y HA 0.583 5.132 4.550 -0.001 0.000 0.338 97 Y C -0.063 175.822 175.900 -0.025 0.000 0.965 97 Y CA -0.656 57.432 58.100 -0.020 0.000 1.108 97 Y CB 1.694 40.142 38.460 -0.020 0.000 1.180 97 Y HN 0.340 nan 8.280 nan 0.000 0.458 98 L N 5.114 126.389 121.223 0.087 0.000 2.466 98 L HA 0.205 4.544 4.340 -0.001 0.000 0.257 98 L C -1.359 175.542 176.870 0.051 0.000 1.189 98 L CA -1.693 53.170 54.840 0.039 0.000 0.813 98 L CB 0.420 42.486 42.059 0.011 0.000 1.118 98 L HN 0.430 nan 8.230 nan 0.000 0.471 99 P HA -0.212 nan 4.420 nan 0.000 0.217 99 P C 0.504 177.813 177.300 0.014 0.000 1.148 99 P CA 1.431 64.534 63.100 0.006 0.000 0.834 99 P CB 0.019 31.708 31.700 -0.019 0.000 0.783 100 D N -2.867 117.546 120.400 0.022 0.000 2.342 100 D HA 0.022 4.661 4.640 -0.001 0.000 0.221 100 D C -0.042 176.284 176.300 0.043 0.000 1.101 100 D CA -0.255 53.760 54.000 0.025 0.000 0.837 100 D CB -0.877 39.937 40.800 0.024 0.000 0.938 100 D HN 0.018 nan 8.370 nan 0.000 0.508 101 c N -0.430 118.213 118.600 0.070 0.000 4.617 101 c HA -0.190 4.380 4.570 -0.001 0.000 0.260 101 c C 0.753 174.946 174.090 0.171 0.000 1.288 101 c CA -0.047 56.356 56.329 0.124 0.000 1.668 101 c CB -2.955 39.585 42.510 0.050 0.000 1.518 101 c HN 0.609 nan 8.230 nan 0.000 0.708 102 R N 2.114 122.678 120.500 0.107 0.000 2.351 102 R HA 0.281 4.621 4.340 -0.001 0.000 0.318 102 R C -2.068 174.264 176.300 0.054 0.000 1.055 102 R CA -0.745 55.400 56.100 0.075 0.000 0.968 102 R CB 0.668 30.991 30.300 0.037 0.000 0.974 102 R HN 0.310 nan 8.270 nan 0.000 0.439 103 P HA 0.031 nan 4.420 nan 0.000 0.271 103 P C -1.054 176.160 177.300 -0.144 0.000 1.226 103 P CA 0.141 63.125 63.100 -0.195 0.000 0.765 103 P CB 0.845 32.450 31.700 -0.158 0.000 0.835 104 L N 3.242 124.356 121.223 -0.181 0.000 2.409 104 L HA 0.319 4.659 4.340 -0.001 0.000 0.272 104 L C -0.387 176.428 176.870 -0.092 0.000 0.980 104 L CA -0.468 54.312 54.840 -0.100 0.000 0.826 104 L CB 2.395 44.411 42.059 -0.070 0.000 1.268 104 L HN 0.240 nan 8.230 nan 0.000 0.407 105 T N 4.081 118.612 114.554 -0.039 0.000 2.729 105 T HA 0.406 4.756 4.350 -0.001 0.000 0.296 105 T C -0.018 174.789 174.700 0.179 0.000 0.928 105 T CA -0.284 61.842 62.100 0.043 0.000 1.045 105 T CB 0.886 69.766 68.868 0.019 0.000 0.902 105 T HN 0.425 nan 8.240 nan 0.000 0.500 106 V N 2.107 122.101 119.914 0.133 0.000 3.046 106 V HA 0.755 4.874 4.120 -0.001 0.000 0.316 106 V C -0.542 175.320 176.094 -0.387 0.000 1.104 106 V CA -1.493 60.799 62.300 -0.013 0.000 1.006 106 V CB 1.751 33.535 31.823 -0.065 0.000 1.058 106 V HN 0.583 nan 8.190 nan 0.000 0.440 107 L N 3.068 123.687 121.223 -1.007 0.000 2.278 107 L HA 0.568 4.908 4.340 -0.001 0.000 0.287 107 L C -0.134 176.472 176.870 -0.440 0.000 1.072 107 L CA 0.201 54.316 54.840 -1.209 0.000 0.819 107 L CB -0.115 41.103 42.059 -1.401 0.000 1.176 107 L HN 0.935 nan 8.230 nan 0.000 0.435 108 c N 3.914 122.357 118.600 -0.263 0.000 2.307 108 c HA 0.350 4.920 4.570 -0.001 0.000 0.340 108 c C 0.148 174.207 174.090 -0.051 0.000 1.275 108 c CA -0.865 55.413 56.329 -0.085 0.000 1.811 108 c CB 0.438 42.932 42.510 -0.026 0.000 2.372 108 c HN 0.709 nan 8.230 nan 0.000 0.531 109 D N 3.716 124.130 120.400 0.022 0.000 2.396 109 D HA 0.236 4.875 4.640 -0.001 0.000 0.225 109 D C 0.533 176.902 176.300 0.116 0.000 1.121 109 D CA -0.313 53.719 54.000 0.054 0.000 0.853 109 D CB 0.741 41.571 40.800 0.050 0.000 1.043 109 D HN 0.359 nan 8.370 nan 0.000 0.500 110 M N 2.169 121.811 119.600 0.070 0.000 2.495 110 M HA 0.055 4.535 4.480 -0.001 0.000 0.237 110 M C 0.862 177.214 176.300 0.086 0.000 1.131 110 M CA 0.122 55.463 55.300 0.068 0.000 1.032 110 M CB -0.047 32.588 32.600 0.060 0.000 1.513 110 M HN 0.347 nan 8.290 nan 0.000 0.488 111 D N 0.303 120.749 120.400 0.077 0.000 2.725 111 D HA 0.054 4.694 4.640 -0.001 0.000 0.269 111 D C -0.046 176.273 176.300 0.031 0.000 1.018 111 D CA 0.789 54.813 54.000 0.040 0.000 0.956 111 D CB 0.550 41.349 40.800 -0.002 0.000 1.141 111 D HN 0.116 nan 8.370 nan 0.000 0.478 112 T N 1.866 116.432 114.554 0.021 0.000 2.928 112 T HA -0.000 4.349 4.350 -0.001 0.000 0.305 112 T C 0.071 174.849 174.700 0.130 0.000 1.035 112 T CA 0.087 62.163 62.100 -0.041 0.000 1.145 112 T CB 0.550 69.293 68.868 -0.209 0.000 0.963 112 T HN 0.137 nan 8.240 nan 0.000 0.545 113 D N 1.611 122.028 120.400 0.029 0.000 2.755 113 D HA -0.216 4.424 4.640 -0.001 0.000 0.227 113 D C 1.265 177.688 176.300 0.205 0.000 1.211 113 D CA 1.879 55.943 54.000 0.108 0.000 0.663 113 D CB -1.338 39.533 40.800 0.119 0.000 0.983 113 D HN 1.144 nan 8.370 nan 0.000 0.407 114 G N -0.817 108.042 108.800 0.098 0.000 2.225 114 G HA2 0.035 3.994 3.960 -0.001 0.000 0.254 114 G HA3 0.035 3.994 3.960 -0.001 0.000 0.254 114 G C 1.375 176.291 174.900 0.026 0.000 0.988 114 G CA 0.733 45.860 45.100 0.044 0.000 0.625 114 G HN 1.902 nan 8.290 nan 0.000 0.527 115 G N -1.166 107.701 108.800 0.110 0.000 2.828 115 G HA2 0.456 4.416 3.960 -0.001 0.000 0.463 115 G HA3 0.456 4.416 3.960 -0.001 0.000 0.463 115 G C 1.475 176.286 174.900 -0.149 0.000 1.394 115 G CA 1.223 46.372 45.100 0.081 0.000 0.862 115 G HN 2.578 nan 8.290 nan 0.000 0.540 116 G N -2.351 106.381 108.800 -0.114 0.000 2.132 116 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.234 116 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.234 116 G C 0.294 175.041 174.900 -0.254 0.000 0.989 116 G CA 0.870 45.836 45.100 -0.224 0.000 0.676 116 G HN 1.530 nan 8.290 nan 0.000 0.522 117 W N 0.523 121.788 121.300 -0.059 0.000 2.376 117 W HA 0.609 5.269 4.660 -0.001 0.000 0.322 117 W C 0.569 177.054 176.519 -0.056 0.000 1.160 117 W CA -0.394 56.923 57.345 -0.047 0.000 1.218 117 W CB 1.185 30.614 29.460 -0.052 0.000 1.205 117 W HN 0.037 nan 8.180 nan 0.000 0.559 118 T N 2.994 117.678 114.554 0.215 0.000 2.733 118 T HA 0.330 4.680 4.350 -0.001 0.000 0.294 118 T C -0.236 174.558 174.700 0.157 0.000 0.956 118 T CA -0.614 61.557 62.100 0.119 0.000 0.987 118 T CB 0.421 69.344 68.868 0.092 0.000 0.920 118 T HN 0.088 nan 8.240 nan 0.000 0.470 119 V N 5.633 125.585 119.914 0.063 0.000 2.461 119 V HA 0.261 4.381 4.120 -0.001 0.000 0.275 119 V C 0.608 176.802 176.094 0.167 0.000 1.047 119 V CA -0.265 62.050 62.300 0.027 0.000 0.955 119 V CB 0.116 31.935 31.823 -0.006 0.000 0.988 119 V HN 0.976 nan 8.190 nan 0.000 0.471 120 F N 1.186 121.144 119.950 0.014 0.000 2.728 120 F HA 0.497 5.023 4.527 -0.001 0.000 0.314 120 F C 0.442 176.112 175.800 -0.216 0.000 1.094 120 F CA -0.160 57.816 58.000 -0.041 0.000 1.217 120 F CB 0.394 39.279 39.000 -0.191 0.000 1.056 120 F HN 0.436 nan 8.300 nan 0.000 0.577 121 Q N 1.930 121.361 119.800 -0.614 0.000 2.315 121 Q HA 0.475 4.815 4.340 -0.001 0.000 0.273 121 Q C -1.699 173.941 176.000 -0.600 0.000 1.053 121 Q CA -0.552 54.968 55.803 -0.470 0.000 0.817 121 Q CB 2.902 31.604 28.738 -0.060 0.000 1.326 121 Q HN 0.541 nan 8.270 nan 0.000 0.423 122 R N 2.733 122.840 120.500 -0.655 0.000 2.510 122 R HA 0.458 4.797 4.340 -0.001 0.000 0.287 122 R C -1.324 174.857 176.300 -0.198 0.000 1.084 122 R CA -0.529 55.310 56.100 -0.435 0.000 0.934 122 R CB 1.120 31.132 30.300 -0.479 0.000 1.201 122 R HN 0.491 nan 8.270 nan 0.000 0.431 123 R N 3.435 123.857 120.500 -0.129 0.000 2.494 123 R HA 0.400 4.740 4.340 -0.001 0.000 0.305 123 R C -0.386 175.941 176.300 0.046 0.000 0.959 123 R CA -0.599 55.470 56.100 -0.052 0.000 0.864 123 R CB 1.972 32.236 30.300 -0.061 0.000 1.159 123 R HN 0.483 nan 8.270 nan 0.000 0.446 124 V N 1.082 121.026 119.914 0.051 0.000 3.245 124 V HA -0.007 4.113 4.120 -0.001 0.000 0.246 124 V C -0.232 175.859 176.094 -0.005 0.000 1.487 124 V CA 1.200 63.531 62.300 0.052 0.000 1.154 124 V CB 0.663 32.504 31.823 0.030 0.000 0.971 124 V HN 0.866 nan 8.190 nan 0.000 0.443 125 D N -1.584 118.629 120.400 -0.311 0.000 2.475 125 D HA 0.251 4.890 4.640 -0.001 0.000 0.306 125 D C 1.267 177.030 176.300 -0.894 0.000 1.304 125 D CA 0.836 54.563 54.000 -0.454 0.000 0.862 125 D CB 0.311 41.025 40.800 -0.144 0.000 1.306 125 D HN 0.708 nan 8.370 nan 0.000 0.494 126 G N 0.761 108.867 108.800 -1.156 0.000 2.143 126 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.249 126 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.249 126 G C 1.154 175.934 174.900 -0.199 0.000 0.981 126 G CA 0.918 45.569 45.100 -0.748 0.000 0.665 126 G HN 0.838 nan 8.290 nan 0.000 0.528 127 S N -1.762 113.864 115.700 -0.123 0.000 2.461 127 S HA 0.398 4.868 4.470 -0.001 0.000 0.228 127 S C 0.880 175.527 174.600 0.078 0.000 1.005 127 S CA 0.940 59.137 58.200 -0.006 0.000 0.942 127 S CB 0.563 63.765 63.200 0.003 0.000 0.776 127 S HN 0.915 nan 8.310 nan 0.000 0.514 128 V N 2.462 122.474 119.914 0.163 0.000 2.513 128 V HA 0.413 4.532 4.120 -0.001 0.000 0.299 128 V C -0.597 175.714 176.094 0.361 0.000 1.035 128 V CA -1.011 61.444 62.300 0.258 0.000 0.889 128 V CB 1.655 33.684 31.823 0.344 0.000 0.988 128 V HN 0.218 nan 8.190 nan 0.000 0.440 129 D N 2.365 122.908 120.400 0.238 0.000 2.343 129 D HA 0.228 4.867 4.640 -0.001 0.000 0.255 129 D C 0.047 176.488 176.300 0.236 0.000 1.187 129 D CA 0.075 54.217 54.000 0.236 0.000 0.875 129 D CB 0.877 41.741 40.800 0.107 0.000 1.136 129 D HN 0.367 nan 8.370 nan 0.000 0.469 130 F N 2.602 122.679 119.950 0.212 0.000 2.695 130 F HA 0.118 4.644 4.527 -0.001 0.000 0.303 130 F C 0.375 176.352 175.800 0.295 0.000 1.091 130 F CA -0.438 57.742 58.000 0.300 0.000 1.300 130 F CB -0.112 39.129 39.000 0.402 0.000 1.071 130 F HN 0.394 nan 8.300 nan 0.000 0.578 131 Y N 3.359 123.779 120.300 0.199 0.000 2.570 131 Y HA 0.368 4.918 4.550 -0.001 0.000 0.336 131 Y C 0.104 176.032 175.900 0.047 0.000 1.284 131 Y CA -0.804 57.377 58.100 0.136 0.000 1.761 131 Y CB -0.660 37.858 38.460 0.095 0.000 1.724 131 Y HN -0.160 nan 8.280 nan 0.000 0.455 132 R N 1.897 122.371 120.500 -0.043 0.000 2.888 132 R HA 0.285 4.624 4.340 -0.001 0.000 0.266 132 R C -0.513 175.771 176.300 -0.027 0.000 1.020 132 R CA -0.907 55.089 56.100 -0.173 0.000 0.963 132 R CB 0.925 30.916 30.300 -0.515 0.000 1.197 132 R HN 0.579 nan 8.270 nan 0.000 0.481 133 D N -0.699 119.679 120.400 -0.037 0.000 2.411 133 D HA -0.028 4.611 4.640 -0.001 0.000 0.251 133 D C 1.011 177.457 176.300 0.243 0.000 1.201 133 D CA -0.585 53.462 54.000 0.079 0.000 0.996 133 D CB 0.599 41.431 40.800 0.052 0.000 1.101 133 D HN 0.496 nan 8.370 nan 0.000 0.504 134 W N 0.421 121.787 121.300 0.111 0.000 2.318 134 W HA -0.275 4.385 4.660 -0.001 0.000 0.313 134 W C 1.800 178.448 176.519 0.215 0.000 1.221 134 W CA 2.371 59.831 57.345 0.191 0.000 1.266 134 W CB -0.451 29.096 29.460 0.145 0.000 1.150 134 W HN 0.530 nan 8.180 nan 0.000 0.496 135 A N 0.274 123.276 122.820 0.302 0.000 1.933 135 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 135 A C 1.916 179.554 177.584 0.091 0.000 1.175 135 A CA 2.470 54.621 52.037 0.189 0.000 0.628 135 A CB -1.197 17.910 19.000 0.179 0.000 0.814 135 A HN 0.325 nan 8.150 nan 0.000 0.444 136 T N -1.585 113.007 114.554 0.064 0.000 2.812 136 T HA -0.105 4.245 4.350 -0.001 0.000 0.264 136 T C 1.698 176.444 174.700 0.077 0.000 1.042 136 T CA 1.512 63.611 62.100 -0.002 0.000 1.140 136 T CB -0.426 68.320 68.868 -0.202 0.000 0.870 136 T HN 0.531 nan 8.240 nan 0.000 0.445 137 Y N 1.647 121.965 120.300 0.030 0.000 2.352 137 Y HA -0.039 4.511 4.550 -0.001 0.000 0.292 137 Y C 2.499 178.377 175.900 -0.036 0.000 1.136 137 Y CA 1.014 59.142 58.100 0.047 0.000 1.227 137 Y CB -0.107 38.289 38.460 -0.107 0.000 0.991 137 Y HN 0.120 nan 8.280 nan 0.000 0.545 138 K N 0.840 121.212 120.400 -0.046 0.000 2.057 138 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 138 K C 1.805 178.412 176.600 0.012 0.000 1.050 138 K CA 1.898 58.121 56.287 -0.107 0.000 0.935 138 K CB -0.120 32.355 32.500 -0.043 0.000 0.715 138 K HN 0.524 nan 8.250 nan 0.000 0.439 139 Q N -0.525 119.317 119.800 0.069 0.000 2.402 139 Q HA 0.197 4.536 4.340 -0.001 0.000 0.206 139 Q C 0.300 176.349 176.000 0.081 0.000 0.919 139 Q CA 0.334 56.178 55.803 0.069 0.000 0.923 139 Q CB 0.591 29.370 28.738 0.069 0.000 1.048 139 Q HN 0.301 nan 8.270 nan 0.000 0.515 140 G N 1.131 110.027 108.800 0.160 0.000 2.675 140 G HA2 0.037 3.997 3.960 -0.001 0.000 0.686 140 G HA3 0.037 3.997 3.960 -0.001 0.000 0.686 140 G C -0.688 174.318 174.900 0.176 0.000 1.215 140 G CA -0.449 44.736 45.100 0.142 0.000 0.777 140 G HN 0.549 nan 8.290 nan 0.000 0.638 141 F N -0.971 118.983 119.950 0.006 0.000 2.741 141 F HA 0.930 5.456 4.527 -0.001 0.000 0.313 141 F C 0.753 176.543 175.800 -0.017 0.000 1.153 141 F CA 0.011 57.969 58.000 -0.070 0.000 0.931 141 F CB 1.075 39.960 39.000 -0.193 0.000 1.335 141 F HN 2.483 nan 8.300 nan 0.000 0.460 142 G N 0.711 109.613 108.800 0.170 0.000 2.418 142 G HA2 0.386 4.345 3.960 -0.001 0.000 0.206 142 G HA3 0.386 4.345 3.960 -0.001 0.000 0.206 142 G C -1.191 173.755 174.900 0.077 0.000 1.202 142 G CA -0.332 44.852 45.100 0.141 0.000 1.061 142 G HN 1.849 nan 8.290 nan 0.000 0.563 143 S N -1.149 114.617 115.700 0.111 0.000 2.548 143 S HA 0.631 5.101 4.470 -0.001 0.000 0.276 143 S C 1.096 175.659 174.600 -0.061 0.000 1.129 143 S CA 0.099 58.294 58.200 -0.007 0.000 0.931 143 S CB 1.724 64.942 63.200 0.031 0.000 1.068 143 S HN 0.782 nan 8.310 nan 0.000 0.480 144 R N 2.028 122.293 120.500 -0.392 0.000 2.237 144 R HA 0.005 4.344 4.340 -0.001 0.000 0.219 144 R C 0.908 177.133 176.300 -0.126 0.000 1.080 144 R CA 0.784 56.457 56.100 -0.711 0.000 0.995 144 R CB -0.313 29.168 30.300 -1.365 0.000 0.875 144 R HN 0.482 nan 8.270 nan 0.000 0.462 145 L N -1.091 120.104 121.223 -0.048 0.000 2.418 145 L HA 0.092 4.432 4.340 -0.001 0.000 0.218 145 L C 1.454 178.407 176.870 0.138 0.000 1.125 145 L CA 1.250 56.118 54.840 0.047 0.000 0.835 145 L CB -0.331 41.730 42.059 0.003 0.000 0.953 145 L HN 0.240 nan 8.230 nan 0.000 0.454 146 G N -1.839 107.077 108.800 0.194 0.000 3.551 146 G HA2 0.187 4.146 3.960 -0.001 0.000 0.174 146 G HA3 0.187 4.146 3.960 -0.001 0.000 0.174 146 G C -0.679 174.409 174.900 0.313 0.000 1.280 146 G CA -0.434 44.791 45.100 0.208 0.000 1.236 146 G HN 0.138 nan 8.290 nan 0.000 0.731 147 E N 0.174 120.533 120.200 0.264 0.000 2.313 147 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 147 E C -1.015 175.834 176.600 0.416 0.000 1.038 147 E CA -0.283 56.294 56.400 0.295 0.000 0.863 147 E CB 1.544 31.436 29.700 0.319 0.000 1.060 147 E HN 0.463 nan 8.360 nan 0.000 0.402 148 F N -1.122 118.999 119.950 0.286 0.000 2.773 148 F HA 0.498 5.024 4.527 -0.001 0.000 0.314 148 F C -2.042 173.783 175.800 0.042 0.000 1.160 148 F CA -1.270 56.750 58.000 0.034 0.000 0.920 148 F CB 1.230 40.262 39.000 0.054 0.000 1.323 148 F HN 0.519 nan 8.300 nan 0.000 0.457 149 W N 5.425 126.479 121.300 -0.410 0.000 2.619 149 W HA 0.379 5.039 4.660 -0.001 0.000 0.327 149 W C -0.433 176.068 176.519 -0.031 0.000 1.027 149 W CA -0.894 56.271 57.345 -0.300 0.000 1.233 149 W CB 2.065 31.016 29.460 -0.848 0.000 1.370 149 W HN 0.861 nan 8.180 nan 0.000 0.453 150 L N 4.657 125.752 121.223 -0.215 0.000 2.187 150 L HA 0.003 4.342 4.340 -0.001 0.000 0.213 150 L C 0.966 177.720 176.870 -0.193 0.000 1.100 150 L CA 2.261 57.044 54.840 -0.096 0.000 0.765 150 L CB -0.416 41.620 42.059 -0.038 0.000 0.904 150 L HN 0.748 nan 8.230 nan 0.000 0.437 151 G N -1.010 107.564 108.800 -0.377 0.000 3.055 151 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.685 151 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.685 151 G C -0.002 174.799 174.900 -0.166 0.000 1.212 151 G CA -0.219 44.844 45.100 -0.061 0.000 0.822 151 G HN 0.085 nan 8.290 nan 0.000 0.610 152 N N 0.942 119.549 118.700 -0.156 0.000 2.166 152 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 152 N C 1.629 176.901 175.510 -0.396 0.000 1.019 152 N CA 1.587 54.291 53.050 -0.578 0.000 0.856 152 N CB -0.089 37.444 38.487 -1.590 0.000 0.993 152 N HN 0.652 nan 8.380 nan 0.000 0.426 153 D N 1.080 121.381 120.400 -0.165 0.000 2.092 153 D HA -0.095 4.545 4.640 -0.001 0.000 0.193 153 D C 1.545 177.876 176.300 0.052 0.000 0.994 153 D CA 0.869 54.920 54.000 0.084 0.000 0.828 153 D CB -0.423 40.443 40.800 0.110 0.000 0.963 153 D HN 0.219 nan 8.370 nan 0.000 0.450 154 N N 0.592 119.276 118.700 -0.027 0.000 2.104 154 N HA -0.099 4.640 4.740 -0.001 0.000 0.190 154 N C 2.129 177.587 175.510 -0.087 0.000 1.024 154 N CA 0.481 53.501 53.050 -0.049 0.000 0.853 154 N CB -0.324 38.124 38.487 -0.064 0.000 1.008 154 N HN 0.308 nan 8.380 nan 0.000 0.424 155 I N 0.557 121.034 120.570 -0.155 0.000 2.226 155 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 155 I C 2.463 178.505 176.117 -0.124 0.000 1.100 155 I CA 1.082 62.248 61.300 -0.225 0.000 1.374 155 I CB -0.424 37.347 38.000 -0.383 0.000 1.057 155 I HN 0.327 nan 8.210 nan 0.000 0.413 156 H N 1.556 120.556 119.070 -0.116 0.000 2.321 156 H HA -0.160 4.396 4.556 -0.001 0.000 0.300 156 H C 2.249 177.555 175.328 -0.037 0.000 1.087 156 H CA 1.668 57.689 56.048 -0.046 0.000 1.319 156 H CB 0.231 30.040 29.762 0.077 0.000 1.379 156 H HN 0.313 nan 8.280 nan 0.000 0.501 157 A N 1.305 124.009 122.820 -0.193 0.000 1.948 157 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 157 A C 2.714 180.193 177.584 -0.176 0.000 1.177 157 A CA 1.408 53.320 52.037 -0.208 0.000 0.636 157 A CB -0.800 18.161 19.000 -0.065 0.000 0.815 157 A HN 0.465 nan 8.150 nan 0.000 0.449 158 L N -0.687 120.458 121.223 -0.131 0.000 2.179 158 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 158 L C 2.366 179.184 176.870 -0.087 0.000 1.096 158 L CA 1.591 56.379 54.840 -0.087 0.000 0.779 158 L CB -0.200 41.827 42.059 -0.055 0.000 0.922 158 L HN 0.629 nan 8.230 nan 0.000 0.443 159 T N -4.763 109.713 114.554 -0.130 0.000 3.092 159 T HA 0.347 4.696 4.350 -0.001 0.000 0.258 159 T C 1.337 175.952 174.700 -0.141 0.000 1.031 159 T CA 0.348 62.383 62.100 -0.107 0.000 0.925 159 T CB 0.644 69.433 68.868 -0.131 0.000 1.036 159 T HN 0.150 nan 8.240 nan 0.000 0.544 160 A N 2.522 125.215 122.820 -0.211 0.000 1.844 160 A HA 0.122 4.442 4.320 -0.001 0.000 0.212 160 A C 1.757 179.275 177.584 -0.110 0.000 1.221 160 A CA 0.349 52.255 52.037 -0.219 0.000 0.607 160 A CB -0.269 18.456 19.000 -0.458 0.000 0.878 160 A HN 0.636 nan 8.150 nan 0.000 0.451 161 Q N -0.045 119.697 119.800 -0.097 0.000 2.901 161 Q HA 0.512 4.851 4.340 -0.001 0.000 0.265 161 Q C -0.019 175.955 176.000 -0.043 0.000 1.263 161 Q CA 0.176 55.946 55.803 -0.055 0.000 1.088 161 Q CB 0.015 28.726 28.738 -0.045 0.000 1.339 161 Q HN 0.583 nan 8.270 nan 0.000 0.546 162 G N 0.900 109.678 108.800 -0.037 0.000 2.335 162 G HA2 0.329 4.289 3.960 -0.001 0.000 0.291 162 G HA3 0.329 4.289 3.960 -0.001 0.000 0.291 162 G C -1.383 173.508 174.900 -0.014 0.000 1.261 162 G CA -0.178 44.907 45.100 -0.024 0.000 0.871 162 G HN 0.359 nan 8.290 nan 0.000 0.491 163 T N -1.616 112.936 114.554 -0.002 0.000 2.906 163 T HA 0.711 5.060 4.350 -0.001 0.000 0.302 163 T C -0.486 174.236 174.700 0.037 0.000 1.002 163 T CA -0.382 61.729 62.100 0.019 0.000 0.988 163 T CB 1.273 70.154 68.868 0.022 0.000 0.972 163 T HN 0.789 nan 8.240 nan 0.000 0.447 164 S N 3.184 118.930 115.700 0.077 0.000 2.509 164 S HA 0.482 4.952 4.470 -0.001 0.000 0.297 164 S C 0.186 174.899 174.600 0.189 0.000 1.118 164 S CA -1.167 57.104 58.200 0.118 0.000 1.074 164 S CB 1.040 64.341 63.200 0.169 0.000 1.038 164 S HN 0.884 nan 8.310 nan 0.000 0.498 165 E N 1.327 121.640 120.200 0.188 0.000 2.349 165 E HA 0.535 4.885 4.350 -0.001 0.000 0.262 165 E C -0.962 175.879 176.600 0.402 0.000 1.088 165 E CA -0.875 55.694 56.400 0.281 0.000 0.899 165 E CB 0.728 30.578 29.700 0.250 0.000 1.044 165 E HN 0.335 nan 8.360 nan 0.000 0.420 166 L N 1.217 122.675 121.223 0.391 0.000 2.341 166 L HA 0.439 4.778 4.340 -0.001 0.000 0.278 166 L C -0.816 176.204 176.870 0.250 0.000 1.005 166 L CA -0.519 54.479 54.840 0.263 0.000 0.818 166 L CB 1.594 43.649 42.059 -0.006 0.000 1.259 166 L HN 0.599 nan 8.230 nan 0.000 0.418 167 R N 2.680 123.176 120.500 -0.007 0.000 2.534 167 R HA 0.645 4.984 4.340 -0.001 0.000 0.301 167 R C -1.246 174.916 176.300 -0.231 0.000 0.961 167 R CA -0.440 55.532 56.100 -0.214 0.000 0.871 167 R CB 1.630 31.409 30.300 -0.868 0.000 1.170 167 R HN 0.755 nan 8.270 nan 0.000 0.446 168 T N 3.186 117.664 114.554 -0.127 0.000 2.758 168 T HA 0.273 4.622 4.350 -0.001 0.000 0.285 168 T C -0.977 173.539 174.700 -0.306 0.000 0.981 168 T CA -0.688 61.261 62.100 -0.252 0.000 0.965 168 T CB 1.087 69.766 68.868 -0.316 0.000 0.927 168 T HN 0.411 nan 8.240 nan 0.000 0.448 169 D N 3.175 123.388 120.400 -0.311 0.000 2.217 169 D HA 0.553 5.193 4.640 -0.001 0.000 0.243 169 D C -0.383 175.704 176.300 -0.354 0.000 1.054 169 D CA -0.309 53.543 54.000 -0.247 0.000 0.838 169 D CB 1.966 42.735 40.800 -0.051 0.000 1.162 169 D HN 0.337 nan 8.370 nan 0.000 0.472 170 L N 1.049 121.990 121.223 -0.470 0.000 2.388 170 L HA 0.647 4.986 4.340 -0.001 0.000 0.264 170 L C -0.781 175.933 176.870 -0.260 0.000 0.998 170 L CA -1.032 53.467 54.840 -0.568 0.000 0.817 170 L CB 2.521 43.893 42.059 -1.146 0.000 1.338 170 L HN -0.007 nan 8.230 nan 0.000 0.414 171 V N 0.311 120.194 119.914 -0.051 0.000 2.668 171 V HA 0.298 4.417 4.120 -0.001 0.000 0.304 171 V C -0.954 175.281 176.094 0.235 0.000 1.071 171 V CA -0.847 61.519 62.300 0.110 0.000 0.894 171 V CB 2.049 33.907 31.823 0.059 0.000 1.008 171 V HN 0.870 nan 8.190 nan 0.000 0.425 172 D N 2.481 123.033 120.400 0.253 0.000 2.478 172 D HA 0.300 4.939 4.640 -0.001 0.000 0.269 172 D C 0.410 176.785 176.300 0.125 0.000 1.232 172 D CA -0.538 53.628 54.000 0.276 0.000 1.059 172 D CB 0.593 41.491 40.800 0.164 0.000 1.104 172 D HN 0.273 nan 8.370 nan 0.000 0.566 173 F N -1.342 118.741 119.950 0.221 0.000 2.811 173 F HA 0.174 4.701 4.527 -0.001 0.000 0.301 173 F C 1.379 177.244 175.800 0.108 0.000 1.151 173 F CA 0.102 58.182 58.000 0.134 0.000 1.412 173 F CB -0.134 38.920 39.000 0.090 0.000 1.113 173 F HN 0.215 nan 8.300 nan 0.000 0.579 174 E N -0.125 120.217 120.200 0.236 0.000 2.463 174 E HA 0.150 4.500 4.350 -0.001 0.000 0.193 174 E C 1.110 177.762 176.600 0.087 0.000 1.041 174 E CA 0.854 57.334 56.400 0.134 0.000 0.879 174 E CB -0.793 28.961 29.700 0.089 0.000 0.997 174 E HN 0.411 nan 8.360 nan 0.000 0.478 175 D N 0.126 120.573 120.400 0.078 0.000 3.076 175 D HA -0.192 4.448 4.640 -0.001 0.000 0.218 175 D C -0.110 176.234 176.300 0.073 0.000 1.156 175 D CA 0.814 54.849 54.000 0.059 0.000 0.921 175 D CB -2.368 38.459 40.800 0.045 0.000 1.113 175 D HN 0.181 nan 8.370 nan 0.000 0.418 176 N N -0.055 118.692 118.700 0.078 0.000 2.458 176 N HA 0.480 5.219 4.740 -0.001 0.000 0.270 176 N C -0.384 175.204 175.510 0.130 0.000 1.102 176 N CA -0.148 52.954 53.050 0.086 0.000 0.967 176 N CB 1.144 39.656 38.487 0.042 0.000 1.078 176 N HN 0.665 nan 8.380 nan 0.000 0.471 177 Y N 1.865 122.173 120.300 0.014 0.000 2.310 177 Y HA 0.234 4.783 4.550 -0.001 0.000 0.326 177 Y C -0.345 175.570 175.900 0.025 0.000 1.151 177 Y CA -0.225 57.876 58.100 0.002 0.000 1.195 177 Y CB 0.880 39.331 38.460 -0.016 0.000 1.210 177 Y HN 0.423 nan 8.280 nan 0.000 0.483 178 Q N 5.697 125.063 119.800 -0.723 0.000 2.456 178 Q HA 0.560 4.900 4.340 -0.001 0.000 0.284 178 Q C -1.752 173.744 176.000 -0.840 0.000 1.061 178 Q CA -1.000 54.423 55.803 -0.634 0.000 0.799 178 Q CB 3.156 31.682 28.738 -0.354 0.000 1.445 178 Q HN 0.730 nan 8.270 nan 0.000 0.411 179 F N -1.438 118.087 119.950 -0.708 0.000 2.711 179 F HA 0.941 5.467 4.527 -0.001 0.000 0.313 179 F C -1.995 173.620 175.800 -0.308 0.000 1.141 179 F CA -1.075 56.583 58.000 -0.570 0.000 0.941 179 F CB 1.188 39.908 39.000 -0.468 0.000 1.349 179 F HN 0.587 nan 8.300 nan 0.000 0.464 180 A N 2.089 124.793 122.820 -0.193 0.000 2.488 180 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 180 A C -1.717 175.927 177.584 0.100 0.000 1.044 180 A CA -0.821 51.165 52.037 -0.085 0.000 0.693 180 A CB 1.880 21.003 19.000 0.205 0.000 1.272 180 A HN 1.043 nan 8.150 nan 0.000 0.402 181 K N 1.385 121.723 120.400 -0.103 0.000 2.371 181 K HA 0.747 5.066 4.320 -0.001 0.000 0.251 181 K C -2.082 174.347 176.600 -0.287 0.000 0.934 181 K CA -0.415 55.873 56.287 0.001 0.000 0.798 181 K CB 1.290 33.863 32.500 0.122 0.000 1.204 181 K HN 0.612 nan 8.250 nan 0.000 0.427 182 Y N 1.939 122.324 120.300 0.143 0.000 2.462 182 Y HA 0.386 4.936 4.550 -0.001 0.000 0.346 182 Y C 1.141 177.132 175.900 0.152 0.000 0.976 182 Y CA -1.026 57.172 58.100 0.164 0.000 1.044 182 Y CB 1.916 40.513 38.460 0.228 0.000 1.230 182 Y HN 0.542 nan 8.280 nan 0.000 0.455 183 R N 0.937 121.581 120.500 0.240 0.000 2.103 183 R HA -0.090 4.249 4.340 -0.001 0.000 0.242 183 R C 0.108 176.524 176.300 0.193 0.000 1.142 183 R CA 1.603 57.805 56.100 0.171 0.000 0.960 183 R CB -0.155 30.222 30.300 0.129 0.000 0.858 183 R HN 0.722 nan 8.270 nan 0.000 0.439 184 S N -1.770 114.072 115.700 0.237 0.000 2.579 184 S HA 0.583 5.052 4.470 -0.001 0.000 0.272 184 S C -1.144 173.625 174.600 0.281 0.000 1.141 184 S CA -1.006 57.321 58.200 0.213 0.000 0.843 184 S CB 2.257 65.532 63.200 0.126 0.000 1.122 184 S HN 0.163 nan 8.310 nan 0.000 0.468 185 F N 1.450 121.431 119.950 0.051 0.000 2.604 185 F HA 0.749 5.276 4.527 -0.001 0.000 0.316 185 F C -1.336 174.438 175.800 -0.044 0.000 1.136 185 F CA -0.322 57.670 58.000 -0.012 0.000 0.989 185 F CB 1.512 40.523 39.000 0.018 0.000 1.258 185 F HN 1.105 nan 8.300 nan 0.000 0.451 186 K N 5.452 125.354 120.400 -0.830 0.000 2.562 186 K HA 0.717 5.037 4.320 -0.001 0.000 0.267 186 K C -2.219 173.929 176.600 -0.753 0.000 0.938 186 K CA -0.871 54.987 56.287 -0.714 0.000 0.840 186 K CB 2.388 34.724 32.500 -0.273 0.000 1.390 186 K HN 0.812 nan 8.250 nan 0.000 0.428 187 V N 0.277 119.900 119.914 -0.485 0.000 2.495 187 V HA 0.866 4.986 4.120 -0.001 0.000 0.298 187 V C 0.191 176.336 176.094 0.084 0.000 1.031 187 V CA -0.304 61.885 62.300 -0.186 0.000 0.871 187 V CB 0.922 32.721 31.823 -0.041 0.000 0.988 187 V HN 1.034 nan 8.190 nan 0.000 0.432 188 A N 4.259 127.108 122.820 0.050 0.000 2.325 188 A HA 0.506 4.825 4.320 -0.001 0.000 0.260 188 A C 0.424 177.859 177.584 -0.247 0.000 1.133 188 A CA 0.294 52.320 52.037 -0.018 0.000 0.801 188 A CB -0.073 18.910 19.000 -0.028 0.000 1.092 188 A HN 1.184 nan 8.150 nan 0.000 0.504 189 D N -1.128 118.932 120.400 -0.565 0.000 2.478 189 D HA 0.068 4.708 4.640 -0.001 0.000 0.269 189 D C 0.817 176.765 176.300 -0.587 0.000 1.232 189 D CA -0.054 53.514 54.000 -0.720 0.000 1.059 189 D CB 0.115 40.514 40.800 -0.667 0.000 1.104 189 D HN 0.675 nan 8.370 nan 0.000 0.566 190 E N -0.544 119.266 120.200 -0.651 0.000 2.118 190 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 190 E C 1.965 178.387 176.600 -0.297 0.000 0.992 190 E CA 1.282 57.245 56.400 -0.729 0.000 0.804 190 E CB -0.301 29.231 29.700 -0.279 0.000 0.741 190 E HN 0.527 nan 8.360 nan 0.000 0.458 191 A N 0.935 123.642 122.820 -0.188 0.000 1.978 191 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 191 A C 1.634 179.163 177.584 -0.092 0.000 1.170 191 A CA 1.354 53.329 52.037 -0.104 0.000 0.636 191 A CB -0.174 18.781 19.000 -0.073 0.000 0.810 191 A HN 0.184 nan 8.150 nan 0.000 0.448 192 E N -0.080 120.049 120.200 -0.118 0.000 2.423 192 E HA 0.087 4.436 4.350 -0.001 0.000 0.198 192 E C -0.417 176.178 176.600 -0.008 0.000 1.038 192 E CA -0.166 56.201 56.400 -0.054 0.000 1.011 192 E CB 0.123 29.796 29.700 -0.045 0.000 1.118 192 E HN 0.427 nan 8.360 nan 0.000 0.451 193 K N 0.236 120.620 120.400 -0.028 0.000 3.035 193 K HA -0.235 4.084 4.320 -0.001 0.000 0.262 193 K C -0.650 176.141 176.600 0.317 0.000 1.024 193 K CA 0.471 56.862 56.287 0.174 0.000 0.748 193 K CB -2.605 30.027 32.500 0.220 0.000 1.247 193 K HN 0.360 nan 8.250 nan 0.000 0.482 194 Y N -1.417 119.018 120.300 0.226 0.000 3.225 194 Y HA -0.291 4.258 4.550 -0.001 0.000 0.211 194 Y C 0.967 177.058 175.900 0.319 0.000 1.223 194 Y CA 0.830 59.034 58.100 0.174 0.000 1.284 194 Y CB -2.150 36.348 38.460 0.063 0.000 1.367 194 Y HN 0.454 nan 8.280 nan 0.000 0.566 195 N N 0.934 119.812 118.700 0.297 0.000 2.356 195 N HA 0.068 4.808 4.740 -0.001 0.000 0.252 195 N C -0.103 175.434 175.510 0.045 0.000 1.241 195 N CA -0.195 52.987 53.050 0.219 0.000 0.861 195 N CB 0.485 39.032 38.487 0.099 0.000 1.075 195 N HN 0.374 nan 8.380 nan 0.000 0.461 196 L N 5.061 126.199 121.223 -0.142 0.000 2.313 196 L HA 0.250 4.589 4.340 -0.001 0.000 0.282 196 L C -0.910 175.775 176.870 -0.308 0.000 1.092 196 L CA -0.304 54.222 54.840 -0.523 0.000 0.831 196 L CB 0.998 42.417 42.059 -1.065 0.000 1.159 196 L HN 0.233 nan 8.230 nan 0.000 0.442 197 V N 6.775 126.498 119.914 -0.318 0.000 2.326 197 V HA 0.420 4.540 4.120 -0.001 0.000 0.281 197 V C -0.316 175.671 176.094 -0.179 0.000 1.015 197 V CA -0.584 61.600 62.300 -0.192 0.000 0.823 197 V CB 1.068 32.806 31.823 -0.141 0.000 1.009 197 V HN 0.620 nan 8.190 nan 0.000 0.436 198 L N 4.461 125.631 121.223 -0.088 0.000 2.329 198 L HA 0.932 5.271 4.340 -0.001 0.000 0.279 198 L C 0.684 177.611 176.870 0.095 0.000 1.014 198 L CA 0.345 55.189 54.840 0.008 0.000 0.814 198 L CB 1.748 43.791 42.059 -0.025 0.000 1.257 198 L HN 0.662 nan 8.230 nan 0.000 0.424 199 G N 2.468 111.373 108.800 0.176 0.000 2.588 199 G HA2 0.560 4.520 3.960 -0.001 0.000 0.281 199 G HA3 0.560 4.520 3.960 -0.001 0.000 0.281 199 G C -0.636 174.437 174.900 0.290 0.000 1.236 199 G CA -0.279 44.938 45.100 0.196 0.000 0.969 199 G HN 0.988 nan 8.290 nan 0.000 0.504 200 A N -0.689 122.268 122.820 0.228 0.000 2.498 200 A HA 0.402 4.721 4.320 -0.001 0.000 0.239 200 A C -0.047 177.704 177.584 0.278 0.000 1.068 200 A CA -0.364 51.818 52.037 0.242 0.000 0.766 200 A CB -0.074 19.016 19.000 0.149 0.000 1.003 200 A HN 0.781 nan 8.150 nan 0.000 0.497 201 F N 3.134 123.142 119.950 0.096 0.000 2.578 201 F HA 0.247 4.773 4.527 -0.001 0.000 0.376 201 F C 0.931 176.655 175.800 -0.127 0.000 1.085 201 F CA 0.397 58.285 58.000 -0.187 0.000 1.260 201 F CB 0.621 39.552 39.000 -0.114 0.000 1.095 201 F HN 0.216 nan 8.300 nan 0.000 0.573 202 V N 3.253 122.662 119.914 -0.842 0.000 2.690 202 V HA 0.183 4.303 4.120 -0.001 0.000 0.240 202 V C -0.550 175.083 176.094 -0.769 0.000 1.078 202 V CA 1.319 63.284 62.300 -0.558 0.000 1.102 202 V CB -0.192 31.466 31.823 -0.275 0.000 0.800 202 V HN 0.874 nan 8.190 nan 0.000 0.479 203 E N -1.516 117.994 120.200 -1.151 0.000 2.209 203 E HA 0.561 4.910 4.350 -0.001 0.000 0.255 203 E C -0.406 175.728 176.600 -0.777 0.000 1.417 203 E CA -0.159 55.674 56.400 -0.945 0.000 0.922 203 E CB 0.312 29.798 29.700 -0.356 0.000 1.520 203 E HN 0.707 nan 8.360 nan 0.000 0.464 204 G N -0.879 107.579 108.800 -0.571 0.000 2.307 204 G HA2 0.357 4.317 3.960 -0.001 0.000 0.348 204 G HA3 0.357 4.317 3.960 -0.001 0.000 0.348 204 G C 0.254 174.795 174.900 -0.597 0.000 1.603 204 G CA -0.002 44.399 45.100 -1.164 0.000 0.961 204 G HN 1.137 nan 8.290 nan 0.000 0.686 205 S N -0.193 115.103 115.700 -0.673 0.000 2.442 205 S HA 0.097 4.567 4.470 -0.001 0.000 0.236 205 S C 2.377 176.863 174.600 -0.190 0.000 1.007 205 S CA 1.887 59.922 58.200 -0.275 0.000 0.965 205 S CB 0.082 63.178 63.200 -0.173 0.000 0.773 205 S HN 1.916 nan 8.310 nan 0.000 0.504 206 A N 1.376 124.040 122.820 -0.261 0.000 2.123 206 A HA 0.543 4.862 4.320 -0.001 0.000 0.214 206 A C 1.342 179.024 177.584 0.164 0.000 1.152 206 A CA 0.510 52.466 52.037 -0.136 0.000 0.728 206 A CB -0.971 17.756 19.000 -0.456 0.000 0.814 206 A HN 1.467 nan 8.150 nan 0.000 0.464 207 G N -0.734 108.147 108.800 0.135 0.000 2.730 207 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.686 207 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.686 207 G C -0.750 174.167 174.900 0.028 0.000 1.343 207 G CA -0.151 44.984 45.100 0.058 0.000 0.826 207 G HN 0.498 nan 8.290 nan 0.000 0.582 208 D N -0.384 119.696 120.400 -0.534 0.000 2.352 208 D HA 0.563 5.203 4.640 -0.001 0.000 0.245 208 D C 0.921 177.102 176.300 -0.198 0.000 1.224 208 D CA 0.381 54.108 54.000 -0.456 0.000 0.879 208 D CB 0.408 40.675 40.800 -0.888 0.000 1.057 208 D HN 0.370 nan 8.370 nan 0.000 0.491 209 S N 3.324 118.844 115.700 -0.300 0.000 2.651 209 S HA 0.144 4.613 4.470 -0.001 0.000 0.246 209 S C 0.463 174.785 174.600 -0.463 0.000 1.039 209 S CA -0.459 57.302 58.200 -0.731 0.000 1.013 209 S CB 0.313 62.550 63.200 -1.606 0.000 0.861 209 S HN 0.482 nan 8.310 nan 0.000 0.485 210 L N 0.556 121.783 121.223 0.007 0.000 2.730 210 L HA 0.305 4.644 4.340 -0.001 0.000 0.236 210 L C 2.009 179.012 176.870 0.222 0.000 1.061 210 L CA 1.316 56.268 54.840 0.186 0.000 0.898 210 L CB -0.894 41.218 42.059 0.088 0.000 1.270 210 L HN 0.142 nan 8.230 nan 0.000 0.500 211 T N 0.019 114.722 114.554 0.249 0.000 2.699 211 T HA -0.273 4.077 4.350 -0.001 0.000 0.268 211 T C 1.678 176.473 174.700 0.158 0.000 1.036 211 T CA 2.232 64.457 62.100 0.209 0.000 1.147 211 T CB -0.579 68.417 68.868 0.214 0.000 0.862 211 T HN 0.322 nan 8.240 nan 0.000 0.446 212 F N 1.698 121.647 119.950 -0.001 0.000 2.147 212 F HA -0.248 4.278 4.527 -0.001 0.000 0.301 212 F C 2.231 177.955 175.800 -0.126 0.000 1.084 212 F CA 1.574 59.518 58.000 -0.093 0.000 1.268 212 F CB -0.248 38.645 39.000 -0.177 0.000 1.009 212 F HN 0.346 nan 8.300 nan 0.000 0.486 213 H N -0.696 118.483 119.070 0.181 0.000 2.539 213 H HA 0.056 4.612 4.556 -0.001 0.000 0.267 213 H C 0.313 175.628 175.328 -0.022 0.000 0.982 213 H CA 0.223 56.344 56.048 0.121 0.000 1.146 213 H CB -0.807 29.097 29.762 0.238 0.000 1.382 213 H HN 0.217 nan 8.280 nan 0.000 0.577 214 N N 2.023 120.736 118.700 0.021 0.000 2.412 214 N HA -0.148 4.592 4.740 -0.001 0.000 0.254 214 N C 0.288 175.772 175.510 -0.043 0.000 1.232 214 N CA 0.406 53.433 53.050 -0.038 0.000 0.880 214 N CB 0.207 38.685 38.487 -0.015 0.000 1.076 214 N HN 0.127 nan 8.380 nan 0.000 0.458 215 N N 0.541 119.207 118.700 -0.056 0.000 2.814 215 N HA -0.221 4.518 4.740 -0.001 0.000 0.247 215 N C -1.772 173.756 175.510 0.031 0.000 1.089 215 N CA 0.674 53.712 53.050 -0.020 0.000 0.682 215 N CB -1.054 37.420 38.487 -0.021 0.000 0.970 215 N HN 0.734 nan 8.380 nan 0.000 0.554 216 Q N -0.340 119.512 119.800 0.087 0.000 2.359 216 Q HA 0.646 4.985 4.340 -0.001 0.000 0.274 216 Q C -0.736 175.466 176.000 0.337 0.000 1.074 216 Q CA -0.490 55.428 55.803 0.192 0.000 0.810 216 Q CB 1.629 30.514 28.738 0.244 0.000 1.342 216 Q HN 0.254 nan 8.270 nan 0.000 0.427 217 S N 1.797 117.688 115.700 0.319 0.000 2.593 217 S HA 0.346 4.816 4.470 -0.001 0.000 0.269 217 S C -0.361 174.541 174.600 0.504 0.000 1.334 217 S CA -0.353 58.087 58.200 0.400 0.000 1.015 217 S CB 0.150 63.515 63.200 0.275 0.000 0.912 217 S HN 0.514 nan 8.310 nan 0.000 0.541 218 F N 1.670 121.823 119.950 0.339 0.000 2.418 218 F HA 0.398 4.925 4.527 -0.001 0.000 0.341 218 F C 0.506 176.456 175.800 0.250 0.000 1.120 218 F CA 0.082 58.091 58.000 0.016 0.000 1.232 218 F CB 0.645 39.617 39.000 -0.046 0.000 1.175 218 F HN 0.386 nan 8.300 nan 0.000 0.569 219 S N 2.003 117.483 115.700 -0.368 0.000 2.547 219 S HA 0.626 5.095 4.470 -0.001 0.000 0.281 219 S C -0.595 173.880 174.600 -0.208 0.000 1.118 219 S CA -0.698 57.489 58.200 -0.022 0.000 0.947 219 S CB 1.794 65.091 63.200 0.161 0.000 1.053 219 S HN 0.803 nan 8.310 nan 0.000 0.482 220 T N -1.050 113.544 114.554 0.067 0.000 2.910 220 T HA 0.458 4.808 4.350 -0.001 0.000 0.287 220 T C 1.136 175.857 174.700 0.034 0.000 1.050 220 T CA -1.049 61.050 62.100 -0.001 0.000 1.011 220 T CB 1.091 70.037 68.868 0.129 0.000 1.195 220 T HN 0.566 nan 8.240 nan 0.000 0.540 221 K N 0.550 120.924 120.400 -0.042 0.000 2.152 221 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 221 K C 0.951 177.532 176.600 -0.032 0.000 1.048 221 K CA 2.094 58.339 56.287 -0.070 0.000 0.933 221 K CB -0.456 31.858 32.500 -0.309 0.000 0.721 221 K HN 0.754 nan 8.250 nan 0.000 0.447 222 D N -0.249 120.149 120.400 -0.003 0.000 2.369 222 D HA -0.025 4.615 4.640 -0.001 0.000 0.211 222 D C -0.030 176.275 176.300 0.008 0.000 1.077 222 D CA 0.029 54.034 54.000 0.008 0.000 0.842 222 D CB 0.288 41.101 40.800 0.022 0.000 0.947 222 D HN 0.061 nan 8.370 nan 0.000 0.509 223 Q N 1.391 121.213 119.800 0.037 0.000 2.695 223 Q HA 0.196 4.536 4.340 -0.001 0.000 0.246 223 Q C -1.611 174.383 176.000 -0.010 0.000 0.961 223 Q CA -0.338 55.430 55.803 -0.059 0.000 0.708 223 Q CB 1.629 30.237 28.738 -0.218 0.000 1.282 223 Q HN 0.173 nan 8.270 nan 0.000 0.482 224 D N 1.708 122.096 120.400 -0.021 0.000 2.339 224 D HA 0.138 4.777 4.640 -0.001 0.000 0.241 224 D C 0.170 176.481 176.300 0.018 0.000 1.183 224 D CA 0.071 54.080 54.000 0.016 0.000 0.859 224 D CB 0.605 41.407 40.800 0.004 0.000 1.067 224 D HN 0.147 nan 8.370 nan 0.000 0.484 225 N N 3.377 122.118 118.700 0.068 0.000 2.291 225 N HA 0.092 4.832 4.740 -0.001 0.000 0.244 225 N C -0.702 174.885 175.510 0.128 0.000 1.216 225 N CA -0.295 52.803 53.050 0.080 0.000 0.879 225 N CB 0.377 38.926 38.487 0.104 0.000 1.167 225 N HN 0.589 nan 8.380 nan 0.000 0.515 226 D N -0.311 120.174 120.400 0.142 0.000 2.447 226 D HA 0.130 4.770 4.640 -0.001 0.000 0.265 226 D C 0.742 177.123 176.300 0.135 0.000 1.250 226 D CA -0.376 53.736 54.000 0.186 0.000 1.046 226 D CB 0.786 41.725 40.800 0.231 0.000 1.095 226 D HN -0.079 nan 8.370 nan 0.000 0.555 227 L N -0.533 120.778 121.223 0.147 0.000 3.062 227 L HA 0.289 4.629 4.340 -0.001 0.000 0.255 227 L C 0.395 177.324 176.870 0.097 0.000 1.274 227 L CA -0.407 54.495 54.840 0.103 0.000 1.047 227 L CB -0.810 41.301 42.059 0.088 0.000 1.402 227 L HN 0.404 nan 8.230 nan 0.000 0.550 228 N N -0.100 118.657 118.700 0.096 0.000 2.319 228 N HA 0.142 4.881 4.740 -0.001 0.000 0.305 228 N C 1.003 176.539 175.510 0.044 0.000 1.103 228 N CA 0.011 53.109 53.050 0.079 0.000 0.815 228 N CB 2.220 40.764 38.487 0.095 0.000 1.288 228 N HN 0.063 nan 8.380 nan 0.000 0.493 229 T N -0.592 113.980 114.554 0.029 0.000 2.962 229 T HA 0.084 4.433 4.350 -0.001 0.000 0.270 229 T C 1.156 175.856 174.700 -0.001 0.000 1.088 229 T CA 0.616 62.723 62.100 0.013 0.000 1.127 229 T CB -0.171 68.702 68.868 0.008 0.000 0.883 229 T HN 0.487 nan 8.240 nan 0.000 0.493 230 G N 0.687 109.482 108.800 -0.009 0.000 2.543 230 G HA2 0.436 4.395 3.960 -0.001 0.000 0.267 230 G HA3 0.436 4.395 3.960 -0.001 0.000 0.267 230 G C -0.834 174.044 174.900 -0.037 0.000 1.406 230 G CA -1.139 43.941 45.100 -0.034 0.000 1.048 230 G HN 0.456 nan 8.290 nan 0.000 0.548 231 N N -1.176 117.482 118.700 -0.069 0.000 2.558 231 N HA 0.228 4.968 4.740 -0.001 0.000 0.242 231 N C 1.023 176.438 175.510 -0.159 0.000 0.979 231 N CA -0.747 52.259 53.050 -0.074 0.000 0.931 231 N CB 0.669 39.125 38.487 -0.052 0.000 1.122 231 N HN 0.314 nan 8.380 nan 0.000 0.508 232 c N 2.139 120.628 118.600 -0.186 0.000 2.425 232 c HA -0.095 4.475 4.570 -0.001 0.000 0.277 232 c C 2.682 176.438 174.090 -0.558 0.000 1.280 232 c CA 0.915 57.013 56.329 -0.386 0.000 1.744 232 c CB -1.335 40.941 42.510 -0.390 0.000 1.989 232 c HN 0.893 nan 8.230 nan 0.000 0.491 233 A N 0.516 123.121 122.820 -0.359 0.000 1.933 233 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 233 A C 2.278 179.910 177.584 0.081 0.000 1.175 233 A CA 2.147 54.152 52.037 -0.054 0.000 0.628 233 A CB -0.591 18.483 19.000 0.124 0.000 0.814 233 A HN 0.397 nan 8.150 nan 0.000 0.444 234 V N -0.100 119.821 119.914 0.011 0.000 2.323 234 V HA -0.274 3.845 4.120 -0.001 0.000 0.244 234 V C 2.611 178.621 176.094 -0.139 0.000 1.041 234 V CA 2.015 64.351 62.300 0.060 0.000 1.025 234 V CB -0.750 31.093 31.823 0.034 0.000 0.656 234 V HN 0.562 nan 8.190 nan 0.000 0.451 235 M N -0.732 118.659 119.600 -0.347 0.000 2.144 235 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 235 M C 1.392 177.271 176.300 -0.702 0.000 1.067 235 M CA 2.147 57.059 55.300 -0.647 0.000 1.095 235 M CB -0.290 31.668 32.600 -1.070 0.000 1.365 235 M HN 0.372 nan 8.290 nan 0.000 0.406 236 F N -0.410 119.502 119.950 -0.064 0.000 2.683 236 F HA 0.241 4.768 4.527 -0.001 0.000 0.306 236 F C 0.260 176.048 175.800 -0.019 0.000 1.102 236 F CA -0.674 57.315 58.000 -0.018 0.000 1.244 236 F CB -0.461 38.584 39.000 0.076 0.000 1.029 236 F HN 0.121 nan 8.300 nan 0.000 0.545 237 Q N 0.522 120.351 119.800 0.048 0.000 2.443 237 Q HA -0.156 4.184 4.340 -0.001 0.000 0.337 237 Q C 0.525 176.629 176.000 0.174 0.000 1.401 237 Q CA 0.667 56.411 55.803 -0.098 0.000 0.943 237 Q CB -1.773 26.761 28.738 -0.339 0.000 1.177 237 Q HN 0.661 nan 8.270 nan 0.000 0.394 238 G N -0.969 108.050 108.800 0.366 0.000 2.772 238 G HA2 0.862 4.821 3.960 -0.001 0.000 0.284 238 G HA3 0.862 4.821 3.960 -0.001 0.000 0.284 238 G C -1.813 173.252 174.900 0.276 0.000 1.217 238 G CA -0.136 45.169 45.100 0.341 0.000 0.831 238 G HN 0.686 nan 8.290 nan 0.000 0.523 239 A N -1.103 121.729 122.820 0.020 0.000 2.488 239 A HA 0.744 5.063 4.320 -0.001 0.000 0.295 239 A C -1.602 175.558 177.584 -0.707 0.000 1.045 239 A CA -0.307 51.449 52.037 -0.468 0.000 0.703 239 A CB 1.015 19.361 19.000 -1.091 0.000 1.271 239 A HN 1.209 nan 8.150 nan 0.000 0.400 240 W N 2.343 122.709 121.300 -1.556 0.000 2.986 240 W HA 0.291 4.950 4.660 -0.001 0.000 0.345 240 W C -1.331 174.474 176.519 -1.191 0.000 1.191 240 W CA -0.764 55.705 57.345 -1.460 0.000 1.170 240 W CB 0.824 29.394 29.460 -1.484 0.000 1.438 240 W HN 0.762 nan 8.180 nan 0.000 0.567 241 W N 4.229 125.140 121.300 -0.649 0.000 1.303 241 W HA 0.100 4.759 4.660 -0.001 0.000 0.478 241 W C -0.504 176.073 176.519 0.097 0.000 0.604 241 W CA -0.099 57.128 57.345 -0.195 0.000 2.319 241 W CB -1.222 28.145 29.460 -0.155 0.000 1.443 241 W HN 0.057 nan 8.180 nan 0.000 0.249 242 Y N 1.424 121.945 120.300 0.369 0.000 2.578 242 Y HA -0.054 4.495 4.550 -0.001 0.000 0.339 242 Y C 1.435 177.592 175.900 0.428 0.000 1.231 242 Y CA 0.788 59.185 58.100 0.496 0.000 1.461 242 Y CB 0.960 39.634 38.460 0.357 0.000 1.323 242 Y HN 0.132 nan 8.280 nan 0.000 0.590 243 K N 0.852 121.631 120.400 0.632 0.000 2.758 243 K HA 0.203 4.522 4.320 -0.001 0.000 0.247 243 K C -0.024 176.773 176.600 0.328 0.000 1.155 243 K CA 0.008 56.506 56.287 0.351 0.000 1.011 243 K CB 0.468 33.049 32.500 0.134 0.000 1.633 243 K HN 0.751 nan 8.250 nan 0.000 0.438 244 N N -0.110 118.805 118.700 0.359 0.000 2.605 244 N HA 0.132 4.872 4.740 -0.001 0.000 0.265 244 N C -0.584 175.097 175.510 0.284 0.000 1.625 244 N CA -0.379 52.838 53.050 0.279 0.000 0.862 244 N CB 0.533 39.133 38.487 0.188 0.000 1.415 244 N HN 0.205 nan 8.380 nan 0.000 0.513 245 c N -0.284 118.500 118.600 0.308 0.000 2.378 245 c HA 0.304 4.874 4.570 -0.001 0.000 0.389 245 c C 0.233 174.709 174.090 0.642 0.000 1.394 245 c CA 0.200 56.798 56.329 0.448 0.000 2.275 245 c CB -0.291 42.561 42.510 0.570 0.000 2.567 245 c HN 0.709 nan 8.230 nan 0.000 0.556 246 H N -1.211 118.059 119.070 0.334 0.000 3.068 246 H HA 0.262 4.818 4.556 -0.001 0.000 0.342 246 H C -0.566 174.848 175.328 0.142 0.000 1.284 246 H CA 0.384 56.699 56.048 0.444 0.000 1.181 246 H CB 0.960 31.060 29.762 0.563 0.000 1.898 246 H HN 0.108 nan 8.280 nan 0.000 0.540 247 T N -0.530 114.310 114.554 0.477 0.000 3.004 247 T HA 0.253 4.602 4.350 -0.001 0.000 0.266 247 T C 0.118 174.906 174.700 0.148 0.000 0.986 247 T CA 0.377 62.557 62.100 0.132 0.000 0.902 247 T CB -0.190 68.484 68.868 -0.323 0.000 1.118 247 T HN 0.691 nan 8.240 nan 0.000 0.522 248 S N 0.756 116.653 115.700 0.327 0.000 2.541 248 S HA 0.707 5.177 4.470 -0.001 0.000 0.271 248 S C -1.089 173.043 174.600 -0.780 0.000 1.133 248 S CA -0.836 57.287 58.200 -0.129 0.000 0.876 248 S CB 1.854 64.960 63.200 -0.157 0.000 1.105 248 S HN 0.083 nan 8.310 nan 0.000 0.470 249 N N 0.924 119.062 118.700 -0.936 0.000 2.636 249 N HA 0.278 5.017 4.740 -0.001 0.000 0.287 249 N C -0.145 174.803 175.510 -0.936 0.000 1.817 249 N CA -0.254 52.020 53.050 -1.294 0.000 0.842 249 N CB 0.065 37.958 38.487 -0.991 0.000 1.353 249 N HN 0.475 nan 8.380 nan 0.000 0.500 250 L N 0.110 120.621 121.223 -1.186 0.000 2.353 250 L HA 0.134 4.474 4.340 -0.001 0.000 0.220 250 L C 0.953 177.652 176.870 -0.285 0.000 1.133 250 L CA 1.048 55.602 54.840 -0.477 0.000 0.798 250 L CB -0.445 41.543 42.059 -0.119 0.000 0.922 250 L HN 0.351 nan 8.230 nan 0.000 0.445 251 N N -0.519 118.005 118.700 -0.293 0.000 2.276 251 N HA 0.127 4.866 4.740 -0.001 0.000 0.212 251 N C 0.914 176.449 175.510 0.041 0.000 1.127 251 N CA 0.333 53.405 53.050 0.037 0.000 0.834 251 N CB 0.282 38.987 38.487 0.363 0.000 1.014 251 N HN 0.220 nan 8.380 nan 0.000 0.491 252 G N -0.022 108.716 108.800 -0.105 0.000 2.570 252 G HA2 0.182 4.142 3.960 -0.001 0.000 0.276 252 G HA3 0.182 4.142 3.960 -0.001 0.000 0.276 252 G C 0.241 175.139 174.900 -0.004 0.000 1.346 252 G CA -0.517 44.563 45.100 -0.033 0.000 1.034 252 G HN 0.103 nan 8.290 nan 0.000 0.512 253 R N -1.124 119.363 120.500 -0.022 0.000 2.543 253 R HA 0.027 4.367 4.340 -0.001 0.000 0.277 253 R C -0.863 175.427 176.300 -0.017 0.000 1.074 253 R CA -0.241 55.858 56.100 -0.002 0.000 1.076 253 R CB 0.696 30.961 30.300 -0.057 0.000 0.993 253 R HN 0.526 nan 8.270 nan 0.000 0.459 254 Y N 3.973 124.242 120.300 -0.053 0.000 2.530 254 Y HA 0.028 4.578 4.550 -0.001 0.000 0.340 254 Y C 0.847 176.711 175.900 -0.060 0.000 1.247 254 Y CA 0.191 58.269 58.100 -0.037 0.000 1.727 254 Y CB -0.165 38.303 38.460 0.013 0.000 1.613 254 Y HN 0.518 nan 8.280 nan 0.000 0.464 255 L N 3.812 124.889 121.223 -0.243 0.000 2.567 255 L HA 0.156 4.495 4.340 -0.001 0.000 0.225 255 L C 0.524 177.231 176.870 -0.272 0.000 1.119 255 L CA 0.094 54.788 54.840 -0.243 0.000 0.871 255 L CB -0.181 41.617 42.059 -0.434 0.000 1.036 255 L HN 0.502 nan 8.230 nan 0.000 0.459 256 R N 0.805 121.067 120.500 -0.397 0.000 2.958 256 R HA -0.123 4.216 4.340 -0.001 0.000 0.277 256 R C 0.560 176.333 176.300 -0.878 0.000 0.940 256 R CA 0.240 55.988 56.100 -0.586 0.000 0.664 256 R CB -2.090 27.992 30.300 -0.363 0.000 1.551 256 R HN 0.596 nan 8.270 nan 0.000 0.455 257 G N -0.385 107.874 108.800 -0.901 0.000 2.508 257 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.220 257 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.220 257 G C -0.030 174.381 174.900 -0.815 0.000 1.287 257 G CA -0.072 44.370 45.100 -1.097 0.000 0.916 257 G HN 0.992 nan 8.290 nan 0.000 0.574 258 T N -0.948 113.306 114.554 -0.500 0.000 2.901 258 T HA 0.585 4.934 4.350 -0.001 0.000 0.301 258 T C 0.115 174.730 174.700 -0.141 0.000 1.012 258 T CA 0.936 62.891 62.100 -0.242 0.000 1.135 258 T CB 0.851 69.676 68.868 -0.071 0.000 0.936 258 T HN 1.922 nan 8.240 nan 0.000 0.539 259 H N -0.151 118.844 119.070 -0.126 0.000 2.851 259 H HA 0.664 5.219 4.556 -0.001 0.000 0.372 259 H C 0.993 176.308 175.328 -0.021 0.000 1.158 259 H CA -0.973 55.024 56.048 -0.086 0.000 1.159 259 H CB 1.263 30.965 29.762 -0.099 0.000 1.757 259 H HN 0.600 nan 8.280 nan 0.000 0.546 260 G N 1.174 110.006 108.800 0.053 0.000 2.403 260 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.216 260 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.216 260 G C 0.374 175.343 174.900 0.116 0.000 1.154 260 G CA 0.363 45.488 45.100 0.043 0.000 0.784 260 G HN 0.850 nan 8.290 nan 0.000 0.538 261 S N -0.347 115.469 115.700 0.195 0.000 2.566 261 S HA 0.266 4.735 4.470 -0.001 0.000 0.280 261 S C -0.412 174.393 174.600 0.341 0.000 1.343 261 S CA -0.639 57.704 58.200 0.238 0.000 1.036 261 S CB 0.835 64.141 63.200 0.177 0.000 0.866 261 S HN 0.237 nan 8.310 nan 0.000 0.526 262 F N 2.701 122.741 119.950 0.151 0.000 2.371 262 F HA 0.528 5.055 4.527 -0.001 0.000 0.363 262 F C 0.886 176.795 175.800 0.181 0.000 1.122 262 F CA -0.115 57.958 58.000 0.121 0.000 1.129 262 F CB 0.072 39.098 39.000 0.044 0.000 1.173 262 F HN 1.157 nan 8.300 nan 0.000 0.489 263 A N 4.178 126.722 122.820 -0.460 0.000 2.847 263 A HA -0.335 3.984 4.320 -0.001 0.000 0.263 263 A C 0.816 178.387 177.584 -0.023 0.000 1.391 263 A CA 1.357 53.085 52.037 -0.515 0.000 0.866 263 A CB -2.720 15.263 19.000 -1.695 0.000 1.057 263 A HN 0.979 nan 8.150 nan 0.000 0.673 264 N N -0.072 118.699 118.700 0.117 0.000 2.238 264 N HA 0.373 5.112 4.740 -0.001 0.000 0.222 264 N C 0.585 176.044 175.510 -0.084 0.000 1.133 264 N CA 0.867 53.985 53.050 0.114 0.000 0.854 264 N CB -0.240 38.326 38.487 0.132 0.000 1.041 264 N HN 0.819 nan 8.380 nan 0.000 0.510 265 G N 0.180 108.877 108.800 -0.171 0.000 2.671 265 G HA2 0.537 4.497 3.960 -0.001 0.000 0.275 265 G HA3 0.537 4.497 3.960 -0.001 0.000 0.275 265 G C -0.307 174.522 174.900 -0.118 0.000 1.368 265 G CA -0.920 44.017 45.100 -0.272 0.000 1.044 265 G HN 0.191 nan 8.290 nan 0.000 0.543 266 I N 2.362 122.873 120.570 -0.099 0.000 2.352 266 I HA 0.099 4.268 4.170 -0.001 0.000 0.303 266 I C -0.400 175.808 176.117 0.152 0.000 1.194 266 I CA -0.180 61.102 61.300 -0.031 0.000 1.518 266 I CB -0.767 37.214 38.000 -0.032 0.000 1.489 266 I HN 0.133 nan 8.210 nan 0.000 0.702 267 N N 5.330 124.093 118.700 0.105 0.000 2.370 267 N HA 0.384 5.124 4.740 -0.001 0.000 0.303 267 N C -1.323 174.368 175.510 0.302 0.000 1.103 267 N CA -0.482 52.710 53.050 0.237 0.000 0.848 267 N CB 2.715 41.318 38.487 0.193 0.000 1.235 267 N HN 0.502 nan 8.380 nan 0.000 0.496 268 W N 2.894 124.289 121.300 0.157 0.000 2.728 268 W HA 0.181 4.840 4.660 -0.001 0.000 0.324 268 W C 0.819 177.321 176.519 -0.027 0.000 1.012 268 W CA -0.587 56.805 57.345 0.079 0.000 1.279 268 W CB 1.275 30.794 29.460 0.099 0.000 1.289 268 W HN 0.704 nan 8.180 nan 0.000 0.418 269 K N 1.970 122.187 120.400 -0.305 0.000 2.044 269 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 269 K C 1.787 178.233 176.600 -0.257 0.000 1.049 269 K CA 2.815 58.811 56.287 -0.486 0.000 0.927 269 K CB -0.077 31.986 32.500 -0.728 0.000 0.713 269 K HN 0.324 nan 8.250 nan 0.000 0.443 270 S N -1.096 114.493 115.700 -0.186 0.000 2.561 270 S HA 0.077 4.546 4.470 -0.001 0.000 0.225 270 S C 1.528 176.206 174.600 0.130 0.000 0.977 270 S CA 0.217 58.390 58.200 -0.044 0.000 0.926 270 S CB 0.267 63.433 63.200 -0.058 0.000 0.769 270 S HN 0.477 nan 8.310 nan 0.000 0.533 271 G N 1.868 110.865 108.800 0.329 0.000 2.549 271 G HA2 0.217 4.176 3.960 -0.001 0.000 0.219 271 G HA3 0.217 4.176 3.960 -0.001 0.000 0.219 271 G C 0.856 175.831 174.900 0.126 0.000 1.677 271 G CA -0.389 44.896 45.100 0.310 0.000 0.929 271 G HN 0.429 nan 8.290 nan 0.000 0.549 272 K N 0.516 120.984 120.400 0.115 0.000 2.514 272 K HA 0.394 4.713 4.320 -0.001 0.000 0.207 272 K C 0.648 177.195 176.600 -0.089 0.000 1.035 272 K CA 0.350 56.550 56.287 -0.144 0.000 1.113 272 K CB 0.780 32.947 32.500 -0.556 0.000 0.846 272 K HN 0.662 nan 8.250 nan 0.000 0.491 273 G N 0.722 109.477 108.800 -0.074 0.000 2.782 273 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.228 273 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.228 273 G C -0.053 174.757 174.900 -0.151 0.000 1.372 273 G CA -0.528 44.463 45.100 -0.181 0.000 0.862 273 G HN 0.218 nan 8.290 nan 0.000 0.547 274 Y N 0.778 121.030 120.300 -0.080 0.000 2.578 274 Y HA 0.159 4.708 4.550 -0.001 0.000 0.297 274 Y C 2.362 178.142 175.900 -0.199 0.000 1.176 274 Y CA 1.074 59.060 58.100 -0.190 0.000 1.315 274 Y CB 0.262 38.501 38.460 -0.369 0.000 1.031 274 Y HN 0.439 nan 8.280 nan 0.000 0.524 275 N N -1.267 117.381 118.700 -0.088 0.000 2.291 275 N HA 0.009 4.749 4.740 -0.001 0.000 0.244 275 N C -1.256 173.928 175.510 -0.544 0.000 1.216 275 N CA 0.135 52.894 53.050 -0.485 0.000 0.879 275 N CB 0.645 38.984 38.487 -0.246 0.000 1.167 275 N HN 0.168 nan 8.380 nan 0.000 0.515 276 Y N 1.061 121.195 120.300 -0.276 0.000 2.354 276 Y HA 0.266 4.816 4.550 -0.001 0.000 0.330 276 Y C -0.860 175.011 175.900 -0.048 0.000 1.011 276 Y CA -0.874 57.127 58.100 -0.164 0.000 1.099 276 Y CB 1.456 39.767 38.460 -0.248 0.000 1.179 276 Y HN -0.192 nan 8.280 nan 0.000 0.442 277 S N 6.326 121.863 115.700 -0.273 0.000 2.438 277 S HA 0.446 4.916 4.470 -0.001 0.000 0.316 277 S C -0.937 173.556 174.600 -0.179 0.000 1.084 277 S CA -0.344 57.768 58.200 -0.148 0.000 1.107 277 S CB -0.038 63.029 63.200 -0.222 0.000 0.981 277 S HN 0.572 nan 8.310 nan 0.000 0.466 278 Y N 3.243 123.588 120.300 0.074 0.000 2.459 278 Y HA 0.133 4.682 4.550 -0.001 0.000 0.349 278 Y C 1.850 177.706 175.900 -0.074 0.000 1.266 278 Y CA 0.286 58.461 58.100 0.125 0.000 1.483 278 Y CB 0.584 39.069 38.460 0.042 0.000 1.362 278 Y HN 0.640 nan 8.280 nan 0.000 0.628 279 K N 0.326 120.663 120.400 -0.104 0.000 2.166 279 K HA 0.106 4.425 4.320 -0.001 0.000 0.201 279 K C -0.627 175.924 176.600 -0.081 0.000 1.052 279 K CA 0.860 56.835 56.287 -0.520 0.000 0.969 279 K CB 0.136 31.854 32.500 -1.303 0.000 0.761 279 K HN 0.411 nan 8.250 nan 0.000 0.459 280 V N 1.714 121.604 119.914 -0.040 0.000 2.588 280 V HA 0.241 4.360 4.120 -0.001 0.000 0.304 280 V C -0.760 175.290 176.094 -0.073 0.000 1.042 280 V CA -0.859 61.429 62.300 -0.020 0.000 0.877 280 V CB 1.636 33.434 31.823 -0.041 0.000 0.996 280 V HN 0.332 nan 8.190 nan 0.000 0.425 281 S N 3.183 118.825 115.700 -0.096 0.000 2.536 281 S HA 0.807 5.277 4.470 -0.001 0.000 0.287 281 S C -1.095 173.390 174.600 -0.190 0.000 1.101 281 S CA -0.741 57.348 58.200 -0.185 0.000 0.950 281 S CB 2.389 65.479 63.200 -0.185 0.000 1.056 281 S HN 0.721 nan 8.310 nan 0.000 0.481 282 E N 1.714 121.772 120.200 -0.237 0.000 2.275 282 E HA 0.457 4.807 4.350 -0.001 0.000 0.270 282 E C -1.284 175.106 176.600 -0.350 0.000 0.882 282 E CA -0.488 55.745 56.400 -0.279 0.000 0.758 282 E CB 2.113 31.667 29.700 -0.242 0.000 1.195 282 E HN 0.708 nan 8.360 nan 0.000 0.419 283 M N 3.947 123.248 119.600 -0.499 0.000 2.294 283 M HA 0.437 4.916 4.480 -0.001 0.000 0.335 283 M C -0.556 175.259 176.300 -0.809 0.000 1.079 283 M CA -0.699 54.188 55.300 -0.687 0.000 0.982 283 M CB 1.480 33.539 32.600 -0.902 0.000 1.651 283 M HN 0.240 nan 8.290 nan 0.000 0.437 284 K N 1.986 122.142 120.400 -0.407 0.000 2.536 284 K HA 0.829 5.148 4.320 -0.001 0.000 0.269 284 K C -1.445 175.331 176.600 0.293 0.000 0.965 284 K CA -0.824 55.428 56.287 -0.058 0.000 0.860 284 K CB 2.209 34.656 32.500 -0.088 0.000 1.423 284 K HN 0.616 nan 8.250 nan 0.000 0.438 285 V N -1.813 118.393 119.914 0.486 0.000 3.001 285 V HA 0.835 4.955 4.120 -0.001 0.000 0.314 285 V C -0.822 175.484 176.094 0.354 0.000 1.099 285 V CA -0.983 61.613 62.300 0.494 0.000 0.989 285 V CB 1.958 33.997 31.823 0.361 0.000 1.040 285 V HN 1.052 nan 8.190 nan 0.000 0.434 286 R N 2.201 122.776 120.500 0.125 0.000 2.629 286 R HA 0.566 4.906 4.340 -0.001 0.000 0.266 286 R C -3.234 172.984 176.300 -0.137 0.000 1.051 286 R CA -1.640 54.339 56.100 -0.202 0.000 0.895 286 R CB 2.677 32.474 30.300 -0.839 0.000 1.246 286 R HN 0.605 nan 8.270 nan 0.000 0.459 287 P HA 0.034 nan 4.420 nan 0.000 0.264 287 P C -1.161 176.082 177.300 -0.095 0.000 1.183 287 P CA 0.347 63.395 63.100 -0.086 0.000 0.763 287 P CB 0.969 32.615 31.700 -0.090 0.000 0.807 288 A N 0.000 122.796 122.820 -0.040 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 288 A CB 0.000 19.014 19.000 0.023 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486