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 2j0y_1_F DATA FIRST_RESID 74 DATA SEQUENCE LTGPRTcKDL LDRGHFLSGW HTIYLPDCRP LTVLcDMDTD GGGWTVFQRR DATA SEQUENCE VDGSVDFYRD WATYKQGFGS RLGEFWLGND NIHALTAQGT SELRTDLVDF DATA SEQUENCE EDNYQFAKYR SFKVADEAEK YNLVLGAFVE GSAGDSLTFH NNQSFSTKDQ DATA SEQUENCE DNDLNTGNcA VMFQGAWWYK NcHTSNLNGR YLRGTHGSFA NGINWKSGKG DATA SEQUENCE YNYSYKVSEM KVRPA 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 74 L HA 0.000 nan 4.340 nan 0.000 0.249 74 L C 0.000 176.572 176.870 -0.497 0.000 1.165 74 L CA 0.000 54.647 54.840 -0.321 0.000 0.813 74 L CB 0.000 41.845 42.059 -0.356 0.000 0.961 75 T N 0.934 115.293 114.554 -0.325 0.000 2.893 75 T HA 0.841 5.201 4.350 0.016 0.000 0.324 75 T C 0.045 174.620 174.700 -0.208 0.000 1.082 75 T CA 0.435 62.367 62.100 -0.280 0.000 0.983 75 T CB 0.756 69.530 68.868 -0.157 0.000 1.005 75 T HN 0.821 nan 8.240 nan 0.000 0.475 76 G N 4.665 113.334 108.800 -0.218 0.000 3.400 76 G HA2 0.606 4.576 3.960 0.016 0.000 0.167 76 G HA3 0.606 4.576 3.960 0.016 0.000 0.167 76 G C -2.695 172.206 174.900 0.001 0.000 1.196 76 G CA -0.692 44.360 45.100 -0.079 0.000 1.174 76 G HN 0.597 nan 8.290 nan 0.000 0.681 77 P HA 0.280 nan 4.420 nan 0.000 0.267 77 P C -0.249 177.117 177.300 0.111 0.000 1.209 77 P CA -0.002 63.136 63.100 0.063 0.000 0.763 77 P CB 1.388 33.100 31.700 0.021 0.000 0.816 78 R N 1.113 121.633 120.500 0.034 0.000 2.282 78 R HA 0.174 4.524 4.340 0.016 0.000 0.195 78 R C 1.002 177.294 176.300 -0.014 0.000 0.909 78 R CA 0.526 56.645 56.100 0.032 0.000 1.039 78 R CB -0.256 30.049 30.300 0.009 0.000 1.015 78 R HN 0.631 nan 8.270 nan 0.000 0.513 79 T N -4.971 109.554 114.554 -0.048 0.000 2.769 79 T HA 0.177 4.537 4.350 0.016 0.000 0.306 79 T C 0.921 175.549 174.700 -0.120 0.000 1.400 79 T CA -0.745 61.311 62.100 -0.074 0.000 1.007 79 T CB 1.285 70.106 68.868 -0.078 0.000 1.392 79 T HN -0.038 nan 8.240 nan 0.000 0.500 80 c N 0.492 119.014 118.600 -0.130 0.000 2.432 80 c HA 0.073 4.652 4.570 0.016 0.000 0.280 80 c C 2.658 176.627 174.090 -0.202 0.000 1.353 80 c CA 1.031 57.249 56.329 -0.184 0.000 1.766 80 c CB -1.235 41.191 42.510 -0.141 0.000 1.924 80 c HN 1.053 nan 8.230 nan 0.000 0.509 81 K N 1.649 121.940 120.400 -0.181 0.000 2.057 81 K HA -0.119 4.211 4.320 0.016 0.000 0.207 81 K C 1.446 177.950 176.600 -0.159 0.000 1.049 81 K CA 1.753 57.928 56.287 -0.187 0.000 0.931 81 K CB -0.464 31.919 32.500 -0.194 0.000 0.714 81 K HN 0.352 nan 8.250 nan 0.000 0.440 82 D N 0.334 120.651 120.400 -0.137 0.000 2.123 82 D HA -0.170 4.480 4.640 0.016 0.000 0.196 82 D C 1.906 178.121 176.300 -0.141 0.000 0.992 82 D CA 1.194 55.124 54.000 -0.115 0.000 0.833 82 D CB -0.168 40.580 40.800 -0.086 0.000 0.954 82 D HN 0.198 nan 8.370 nan 0.000 0.455 83 L N 0.044 121.140 121.223 -0.212 0.000 2.017 83 L HA -0.173 4.177 4.340 0.016 0.000 0.208 83 L C 2.390 179.133 176.870 -0.213 0.000 1.073 83 L CA 0.504 55.158 54.840 -0.310 0.000 0.745 83 L CB -0.323 41.389 42.059 -0.578 0.000 0.894 83 L HN 0.088 nan 8.230 nan 0.000 0.432 84 L N -0.067 121.013 121.223 -0.238 0.000 2.042 84 L HA -0.250 4.100 4.340 0.016 0.000 0.210 84 L C 1.985 178.702 176.870 -0.255 0.000 1.076 84 L CA 1.925 56.610 54.840 -0.259 0.000 0.749 84 L CB -0.753 41.192 42.059 -0.191 0.000 0.893 84 L HN 0.227 nan 8.230 nan 0.000 0.432 85 D N -0.447 119.855 120.400 -0.162 0.000 2.218 85 D HA -0.151 4.499 4.640 0.016 0.000 0.204 85 D C 2.115 178.351 176.300 -0.106 0.000 0.976 85 D CA 1.033 54.965 54.000 -0.114 0.000 0.853 85 D CB -0.106 40.644 40.800 -0.083 0.000 0.939 85 D HN 0.369 nan 8.370 nan 0.000 0.481 86 R N -0.610 119.836 120.500 -0.091 0.000 2.313 86 R HA 0.229 4.579 4.340 0.016 0.000 0.199 86 R C 0.994 177.228 176.300 -0.111 0.000 0.958 86 R CA 0.525 56.602 56.100 -0.039 0.000 1.047 86 R CB 0.415 30.746 30.300 0.051 0.000 0.955 86 R HN 0.140 nan 8.270 nan 0.000 0.481 87 G N 0.688 109.299 108.800 -0.314 0.000 2.141 87 G HA2 -0.229 3.740 3.960 0.016 0.000 0.195 87 G HA3 -0.229 3.740 3.960 0.016 0.000 0.195 87 G C -0.832 173.593 174.900 -0.791 0.000 1.012 87 G CA -0.546 44.176 45.100 -0.630 0.000 0.696 87 G HN 0.418 nan 8.290 nan 0.000 0.508 88 H N -0.360 118.336 119.070 -0.624 0.000 2.787 88 H HA 0.540 5.106 4.556 0.016 0.000 0.275 88 H C 0.675 175.758 175.328 -0.407 0.000 1.183 88 H CA -0.577 55.247 56.048 -0.373 0.000 1.290 88 H CB 0.208 29.802 29.762 -0.279 0.000 1.438 88 H HN 0.189 nan 8.280 nan 0.000 0.487 89 F N 1.204 121.190 119.950 0.061 0.000 2.746 89 F HA 0.126 4.663 4.527 0.016 0.000 0.297 89 F C 0.021 175.852 175.800 0.051 0.000 1.113 89 F CA -0.136 57.885 58.000 0.035 0.000 1.367 89 F CB 0.362 39.367 39.000 0.007 0.000 1.111 89 F HN 0.318 nan 8.300 nan 0.000 0.590 90 L N 0.050 121.411 121.223 0.229 0.000 2.289 90 L HA 0.331 4.681 4.340 0.016 0.000 0.285 90 L C 0.595 177.572 176.870 0.178 0.000 1.049 90 L CA -0.643 54.304 54.840 0.178 0.000 0.804 90 L CB 1.086 43.239 42.059 0.157 0.000 1.195 90 L HN -0.177 nan 8.230 nan 0.000 0.428 91 S N 1.409 117.183 115.700 0.124 0.000 2.573 91 S HA 0.681 5.161 4.470 0.016 0.000 0.277 91 S C 0.418 175.079 174.600 0.101 0.000 1.346 91 S CA 0.288 58.546 58.200 0.096 0.000 1.034 91 S CB 0.753 63.982 63.200 0.047 0.000 0.879 91 S HN 1.007 nan 8.310 nan 0.000 0.528 92 G N 0.637 109.467 108.800 0.050 0.000 2.337 92 G HA2 0.260 4.230 3.960 0.016 0.000 0.298 92 G HA3 0.260 4.230 3.960 0.016 0.000 0.298 92 G C -2.220 172.584 174.900 -0.160 0.000 1.335 92 G CA -1.170 43.911 45.100 -0.033 0.000 0.875 92 G HN 0.567 nan 8.290 nan 0.000 0.579 93 W N 0.892 122.108 121.300 -0.139 0.000 2.335 93 W HA 0.684 5.353 4.660 0.015 0.000 0.306 93 W C 0.280 176.611 176.519 -0.312 0.000 1.216 93 W CA 0.218 57.475 57.345 -0.146 0.000 1.237 93 W CB 0.872 30.238 29.460 -0.157 0.000 1.243 93 W HN 0.571 nan 8.180 nan 0.000 0.493 94 H N -0.143 118.961 119.070 0.056 0.000 2.865 94 H HA 0.427 4.993 4.556 0.016 0.000 0.372 94 H C -0.089 175.217 175.328 -0.037 0.000 1.173 94 H CA -1.061 54.976 56.048 -0.018 0.000 1.147 94 H CB 1.811 31.497 29.762 -0.127 0.000 1.805 94 H HN 0.180 nan 8.280 nan 0.000 0.553 95 T N 1.835 116.415 114.554 0.043 0.000 2.845 95 T HA 0.593 4.952 4.350 0.016 0.000 0.288 95 T C -0.020 174.578 174.700 -0.171 0.000 0.980 95 T CA -0.634 61.413 62.100 -0.087 0.000 1.071 95 T CB -0.176 68.601 68.868 -0.151 0.000 0.941 95 T HN 0.553 nan 8.240 nan 0.000 0.487 96 I N 1.227 121.651 120.570 -0.243 0.000 3.108 96 I HA 0.671 4.851 4.170 0.016 0.000 0.312 96 I C -1.629 174.230 176.117 -0.429 0.000 1.095 96 I CA -1.805 59.359 61.300 -0.227 0.000 1.000 96 I CB 1.927 39.868 38.000 -0.098 0.000 1.229 96 I HN 0.511 nan 8.210 nan 0.000 0.454 97 Y N 2.862 123.145 120.300 -0.028 0.000 2.334 97 Y HA 0.575 5.135 4.550 0.017 0.000 0.336 97 Y C 0.083 175.967 175.900 -0.027 0.000 0.960 97 Y CA -0.592 57.494 58.100 -0.023 0.000 1.164 97 Y CB 1.385 39.832 38.460 -0.023 0.000 1.155 97 Y HN 0.358 nan 8.280 nan 0.000 0.478 98 L N 5.208 126.470 121.223 0.066 0.000 2.468 98 L HA 0.120 4.469 4.340 0.016 0.000 0.253 98 L C -1.202 175.692 176.870 0.041 0.000 1.237 98 L CA -1.529 53.328 54.840 0.028 0.000 0.823 98 L CB 0.205 42.265 42.059 0.002 0.000 1.124 98 L HN 0.404 nan 8.230 nan 0.000 0.504 99 P HA -0.197 nan 4.420 nan 0.000 0.217 99 P C 0.524 177.832 177.300 0.014 0.000 1.151 99 P CA 1.380 64.480 63.100 0.001 0.000 0.849 99 P CB -0.041 31.643 31.700 -0.026 0.000 0.787 100 D N -2.533 117.880 120.400 0.021 0.000 2.328 100 D HA -0.012 4.638 4.640 0.016 0.000 0.226 100 D C 0.276 176.604 176.300 0.047 0.000 1.066 100 D CA -0.453 53.564 54.000 0.029 0.000 0.861 100 D CB -1.210 39.607 40.800 0.029 0.000 0.912 100 D HN 0.090 nan 8.370 nan 0.000 0.521 101 C N -0.301 119.043 119.300 0.074 0.000 4.497 101 C HA -0.191 4.279 4.460 0.016 0.000 0.268 101 C C 0.750 175.846 174.990 0.177 0.000 1.343 101 C CA 0.010 59.104 59.018 0.127 0.000 1.742 101 C CB -2.758 25.019 27.740 0.061 0.000 1.450 101 C HN 0.603 nan 8.230 nan 0.000 0.733 102 R N 1.920 122.484 120.500 0.107 0.000 2.442 102 R HA 0.345 4.695 4.340 0.016 0.000 0.291 102 R C -2.167 174.149 176.300 0.027 0.000 1.069 102 R CA -0.635 55.507 56.100 0.071 0.000 1.022 102 R CB 0.733 31.053 30.300 0.034 0.000 0.976 102 R HN 0.304 nan 8.270 nan 0.000 0.443 103 P HA 0.157 nan 4.420 nan 0.000 0.285 103 P C -1.203 175.971 177.300 -0.210 0.000 1.259 103 P CA -0.231 62.669 63.100 -0.333 0.000 0.794 103 P CB 1.148 32.634 31.700 -0.357 0.000 0.940 104 L N 2.379 123.463 121.223 -0.231 0.000 2.436 104 L HA 0.362 4.712 4.340 0.016 0.000 0.268 104 L C -0.580 176.232 176.870 -0.096 0.000 0.974 104 L CA -0.460 54.307 54.840 -0.121 0.000 0.826 104 L CB 2.485 44.498 42.059 -0.077 0.000 1.291 104 L HN 0.270 nan 8.230 nan 0.000 0.406 105 T N 4.038 118.572 114.554 -0.034 0.000 2.728 105 T HA 0.455 4.815 4.350 0.016 0.000 0.296 105 T C -0.109 174.720 174.700 0.214 0.000 0.940 105 T CA -0.305 61.831 62.100 0.060 0.000 1.013 105 T CB 0.992 69.883 68.868 0.038 0.000 0.912 105 T HN 0.430 nan 8.240 nan 0.000 0.484 106 V N 2.062 122.081 119.914 0.175 0.000 3.074 106 V HA 0.780 4.910 4.120 0.016 0.000 0.314 106 V C -0.712 175.141 176.094 -0.402 0.000 1.117 106 V CA -1.479 60.819 62.300 -0.004 0.000 1.014 106 V CB 1.828 33.619 31.823 -0.055 0.000 1.057 106 V HN 0.587 nan 8.190 nan 0.000 0.438 107 L N 2.927 123.535 121.223 -1.025 0.000 2.260 107 L HA 0.607 4.957 4.340 0.016 0.000 0.289 107 L C -0.163 176.450 176.870 -0.427 0.000 1.057 107 L CA 0.150 54.271 54.840 -1.198 0.000 0.811 107 L CB 0.005 41.245 42.059 -1.365 0.000 1.184 107 L HN 0.937 nan 8.230 nan 0.000 0.429 108 c N 3.974 122.430 118.600 -0.239 0.000 2.307 108 c HA 0.346 4.926 4.570 0.016 0.000 0.340 108 c C 0.126 174.189 174.090 -0.046 0.000 1.275 108 c CA -0.804 55.467 56.329 -0.097 0.000 1.811 108 c CB 0.414 42.858 42.510 -0.111 0.000 2.372 108 c HN 0.716 nan 8.230 nan 0.000 0.531 109 D N 3.719 124.134 120.400 0.026 0.000 2.396 109 D HA 0.242 4.892 4.640 0.016 0.000 0.225 109 D C 0.515 176.888 176.300 0.122 0.000 1.121 109 D CA -0.268 53.776 54.000 0.072 0.000 0.853 109 D CB 0.732 41.584 40.800 0.086 0.000 1.043 109 D HN 0.361 nan 8.370 nan 0.000 0.500 110 M N 2.274 121.920 119.600 0.078 0.000 2.428 110 M HA 0.069 4.558 4.480 0.016 0.000 0.239 110 M C 0.819 177.178 176.300 0.097 0.000 1.121 110 M CA 0.138 55.483 55.300 0.075 0.000 1.019 110 M CB -0.023 32.620 32.600 0.071 0.000 1.485 110 M HN 0.277 nan 8.290 nan 0.000 0.484 111 D N 0.341 120.793 120.400 0.087 0.000 2.379 111 D HA 0.045 4.694 4.640 0.016 0.000 0.218 111 D C -0.078 176.244 176.300 0.036 0.000 1.006 111 D CA 0.813 54.844 54.000 0.051 0.000 0.893 111 D CB 0.733 41.547 40.800 0.022 0.000 1.019 111 D HN 0.079 nan 8.370 nan 0.000 0.503 112 T N 0.888 115.481 114.554 0.065 0.000 2.806 112 T HA 0.148 4.508 4.350 0.016 0.000 0.290 112 T C -0.299 174.485 174.700 0.140 0.000 0.966 112 T CA -0.356 61.744 62.100 0.000 0.000 1.060 112 T CB 1.266 70.046 68.868 -0.147 0.000 0.927 112 T HN 0.019 nan 8.240 nan 0.000 0.485 113 D N 1.784 122.198 120.400 0.024 0.000 2.686 113 D HA -0.208 4.442 4.640 0.016 0.000 0.235 113 D C 1.276 177.678 176.300 0.169 0.000 1.160 113 D CA 1.966 56.016 54.000 0.084 0.000 0.645 113 D CB -1.297 39.579 40.800 0.126 0.000 1.039 113 D HN 1.149 nan 8.370 nan 0.000 0.423 114 G N -1.532 107.316 108.800 0.080 0.000 2.253 114 G HA2 0.038 4.007 3.960 0.016 0.000 0.251 114 G HA3 0.038 4.007 3.960 0.016 0.000 0.251 114 G C 1.407 176.318 174.900 0.018 0.000 0.998 114 G CA 0.742 45.860 45.100 0.030 0.000 0.621 114 G HN 1.828 nan 8.290 nan 0.000 0.524 115 G N -1.016 107.841 108.800 0.094 0.000 2.782 115 G HA2 0.452 4.422 3.960 0.016 0.000 0.228 115 G HA3 0.452 4.422 3.960 0.016 0.000 0.228 115 G C 1.466 176.238 174.900 -0.213 0.000 1.372 115 G CA 1.312 46.451 45.100 0.065 0.000 0.862 115 G HN 2.588 nan 8.290 nan 0.000 0.547 116 G N -2.413 106.291 108.800 -0.161 0.000 2.132 116 G HA2 -0.110 3.860 3.960 0.016 0.000 0.228 116 G HA3 -0.110 3.860 3.960 0.016 0.000 0.228 116 G C 0.259 174.971 174.900 -0.314 0.000 1.000 116 G CA 0.877 45.819 45.100 -0.264 0.000 0.693 116 G HN 1.510 nan 8.290 nan 0.000 0.515 117 W N 0.475 121.731 121.300 -0.073 0.000 2.365 117 W HA 0.613 5.284 4.660 0.018 0.000 0.316 117 W C 0.550 177.026 176.519 -0.073 0.000 1.164 117 W CA -0.486 56.822 57.345 -0.062 0.000 1.204 117 W CB 1.295 30.714 29.460 -0.068 0.000 1.213 117 W HN 0.052 nan 8.180 nan 0.000 0.539 118 T N 2.886 117.562 114.554 0.203 0.000 2.744 118 T HA 0.345 4.705 4.350 0.016 0.000 0.291 118 T C -0.313 174.475 174.700 0.146 0.000 0.957 118 T CA -0.624 61.541 62.100 0.108 0.000 1.002 118 T CB 0.575 69.495 68.868 0.088 0.000 0.919 118 T HN 0.090 nan 8.240 nan 0.000 0.468 119 V N 5.631 125.576 119.914 0.053 0.000 2.406 119 V HA 0.267 4.397 4.120 0.016 0.000 0.272 119 V C 0.562 176.741 176.094 0.142 0.000 1.043 119 V CA -0.407 61.895 62.300 0.003 0.000 0.915 119 V CB 0.073 31.885 31.823 -0.018 0.000 0.988 119 V HN 0.977 nan 8.190 nan 0.000 0.466 120 F N 1.298 121.238 119.950 -0.017 0.000 2.704 120 F HA 0.489 5.026 4.527 0.018 0.000 0.304 120 F C 0.525 176.164 175.800 -0.267 0.000 1.094 120 F CA -0.131 57.821 58.000 -0.079 0.000 1.275 120 F CB 0.384 39.239 39.000 -0.241 0.000 1.073 120 F HN 0.434 nan 8.300 nan 0.000 0.586 121 Q N 1.948 121.364 119.800 -0.640 0.000 2.315 121 Q HA 0.472 4.822 4.340 0.016 0.000 0.273 121 Q C -1.688 173.945 176.000 -0.612 0.000 1.053 121 Q CA -0.580 54.930 55.803 -0.489 0.000 0.817 121 Q CB 2.905 31.596 28.738 -0.078 0.000 1.326 121 Q HN 0.550 nan 8.270 nan 0.000 0.423 122 R N 2.723 122.831 120.500 -0.652 0.000 2.522 122 R HA 0.502 4.852 4.340 0.016 0.000 0.283 122 R C -1.363 174.822 176.300 -0.191 0.000 1.074 122 R CA -0.497 55.343 56.100 -0.434 0.000 0.925 122 R CB 1.146 31.153 30.300 -0.490 0.000 1.205 122 R HN 0.504 nan 8.270 nan 0.000 0.436 123 R N 3.356 123.771 120.500 -0.142 0.000 2.670 123 R HA 0.476 4.826 4.340 0.016 0.000 0.289 123 R C -0.575 175.747 176.300 0.036 0.000 0.965 123 R CA -0.741 55.325 56.100 -0.057 0.000 0.899 123 R CB 2.017 32.270 30.300 -0.078 0.000 1.173 123 R HN 0.473 nan 8.270 nan 0.000 0.456 124 V N 0.772 120.724 119.914 0.063 0.000 3.289 124 V HA -0.015 4.115 4.120 0.016 0.000 0.262 124 V C -0.596 175.490 176.094 -0.014 0.000 1.707 124 V CA 1.067 63.396 62.300 0.048 0.000 1.024 124 V CB 0.578 32.419 31.823 0.029 0.000 0.871 124 V HN 0.906 nan 8.190 nan 0.000 0.397 125 D N -1.474 118.742 120.400 -0.308 0.000 2.489 125 D HA 0.212 4.862 4.640 0.016 0.000 0.343 125 D C 1.259 177.012 176.300 -0.911 0.000 1.295 125 D CA 0.826 54.558 54.000 -0.448 0.000 0.908 125 D CB 0.030 40.745 40.800 -0.140 0.000 1.382 125 D HN 0.783 nan 8.370 nan 0.000 0.468 126 G N 0.831 108.854 108.800 -1.296 0.000 2.153 126 G HA2 -0.342 3.627 3.960 0.016 0.000 0.252 126 G HA3 -0.342 3.627 3.960 0.016 0.000 0.252 126 G C 1.103 175.879 174.900 -0.206 0.000 0.994 126 G CA 1.043 45.654 45.100 -0.815 0.000 0.698 126 G HN 0.938 nan 8.290 nan 0.000 0.521 127 S N -1.911 113.716 115.700 -0.122 0.000 2.489 127 S HA 0.433 4.913 4.470 0.016 0.000 0.228 127 S C 0.805 175.451 174.600 0.076 0.000 0.995 127 S CA 0.796 58.992 58.200 -0.007 0.000 0.934 127 S CB 0.697 63.899 63.200 0.004 0.000 0.771 127 S HN 0.853 nan 8.310 nan 0.000 0.522 128 V N 2.566 122.580 119.914 0.166 0.000 2.459 128 V HA 0.388 4.517 4.120 0.016 0.000 0.295 128 V C -0.573 175.717 176.094 0.326 0.000 1.029 128 V CA -1.014 61.428 62.300 0.237 0.000 0.874 128 V CB 1.639 33.647 31.823 0.308 0.000 0.985 128 V HN 0.225 nan 8.190 nan 0.000 0.438 129 D N 2.660 123.166 120.400 0.177 0.000 2.358 129 D HA 0.168 4.817 4.640 0.016 0.000 0.258 129 D C 0.083 176.452 176.300 0.114 0.000 1.223 129 D CA 0.201 54.303 54.000 0.170 0.000 0.886 129 D CB 0.755 41.587 40.800 0.052 0.000 1.120 129 D HN 0.383 nan 8.370 nan 0.000 0.482 130 F N 2.711 122.769 119.950 0.180 0.000 2.695 130 F HA 0.107 4.643 4.527 0.016 0.000 0.303 130 F C 0.424 176.392 175.800 0.279 0.000 1.091 130 F CA -0.453 57.710 58.000 0.271 0.000 1.300 130 F CB -0.043 39.193 39.000 0.393 0.000 1.071 130 F HN 0.391 nan 8.300 nan 0.000 0.578 131 Y N 3.217 123.625 120.300 0.180 0.000 2.667 131 Y HA 0.363 4.923 4.550 0.017 0.000 0.340 131 Y C 0.162 176.091 175.900 0.048 0.000 1.303 131 Y CA -0.889 57.290 58.100 0.131 0.000 1.769 131 Y CB -0.711 37.802 38.460 0.089 0.000 1.804 131 Y HN -0.173 nan 8.280 nan 0.000 0.451 132 R N 1.586 122.058 120.500 -0.046 0.000 2.902 132 R HA 0.291 4.641 4.340 0.016 0.000 0.258 132 R C -0.358 175.938 176.300 -0.007 0.000 1.071 132 R CA -0.853 55.141 56.100 -0.177 0.000 1.024 132 R CB 0.819 30.799 30.300 -0.534 0.000 1.184 132 R HN 0.564 nan 8.270 nan 0.000 0.492 133 D N -0.860 119.530 120.400 -0.016 0.000 2.451 133 D HA -0.029 4.620 4.640 0.016 0.000 0.259 133 D C 1.003 177.467 176.300 0.274 0.000 1.201 133 D CA -0.592 53.464 54.000 0.094 0.000 1.028 133 D CB 0.545 41.378 40.800 0.055 0.000 1.095 133 D HN 0.492 nan 8.370 nan 0.000 0.539 134 W N 0.437 121.815 121.300 0.129 0.000 2.335 134 W HA -0.261 4.409 4.660 0.017 0.000 0.311 134 W C 1.799 178.456 176.519 0.231 0.000 1.213 134 W CA 2.361 59.832 57.345 0.209 0.000 1.274 134 W CB -0.502 29.057 29.460 0.166 0.000 1.148 134 W HN 0.527 nan 8.180 nan 0.000 0.498 135 A N 0.250 123.274 122.820 0.339 0.000 1.972 135 A HA -0.199 4.131 4.320 0.016 0.000 0.219 135 A C 1.936 179.591 177.584 0.119 0.000 1.169 135 A CA 2.473 54.640 52.037 0.217 0.000 0.635 135 A CB -1.179 17.935 19.000 0.191 0.000 0.810 135 A HN 0.328 nan 8.150 nan 0.000 0.446 136 T N -1.708 112.907 114.554 0.101 0.000 2.812 136 T HA -0.073 4.286 4.350 0.016 0.000 0.264 136 T C 1.712 176.500 174.700 0.145 0.000 1.042 136 T CA 1.463 63.594 62.100 0.052 0.000 1.140 136 T CB -0.402 68.386 68.868 -0.133 0.000 0.870 136 T HN 0.529 nan 8.240 nan 0.000 0.445 137 Y N 1.742 122.097 120.300 0.092 0.000 2.274 137 Y HA -0.081 4.479 4.550 0.016 0.000 0.290 137 Y C 2.488 178.359 175.900 -0.049 0.000 1.145 137 Y CA 1.192 59.333 58.100 0.069 0.000 1.203 137 Y CB -0.142 38.239 38.460 -0.132 0.000 0.984 137 Y HN 0.123 nan 8.280 nan 0.000 0.533 138 K N 0.828 121.189 120.400 -0.065 0.000 2.032 138 K HA -0.267 4.062 4.320 0.016 0.000 0.209 138 K C 1.919 178.516 176.600 -0.003 0.000 1.048 138 K CA 2.078 58.285 56.287 -0.134 0.000 0.927 138 K CB -0.219 32.258 32.500 -0.039 0.000 0.712 138 K HN 0.523 nan 8.250 nan 0.000 0.441 139 Q N -0.365 119.473 119.800 0.063 0.000 2.398 139 Q HA 0.161 4.511 4.340 0.016 0.000 0.204 139 Q C 0.355 176.396 176.000 0.068 0.000 0.932 139 Q CA 0.460 56.302 55.803 0.065 0.000 0.916 139 Q CB 0.456 29.235 28.738 0.069 0.000 1.024 139 Q HN 0.352 nan 8.270 nan 0.000 0.504 140 G N 1.196 110.075 108.800 0.132 0.000 2.663 140 G HA2 0.019 3.989 3.960 0.016 0.000 0.686 140 G HA3 0.019 3.989 3.960 0.016 0.000 0.686 140 G C -0.678 174.304 174.900 0.137 0.000 1.246 140 G CA -0.441 44.715 45.100 0.094 0.000 0.795 140 G HN 0.598 nan 8.290 nan 0.000 0.627 141 F N -1.195 118.761 119.950 0.010 0.000 2.741 141 F HA 0.893 5.429 4.527 0.015 0.000 0.311 141 F C 0.656 176.440 175.800 -0.027 0.000 1.149 141 F CA 0.098 58.054 58.000 -0.073 0.000 0.930 141 F CB 1.090 39.969 39.000 -0.202 0.000 1.312 141 F HN 2.492 nan 8.300 nan 0.000 0.450 142 G N 0.758 109.675 108.800 0.194 0.000 2.378 142 G HA2 0.405 4.375 3.960 0.016 0.000 0.198 142 G HA3 0.405 4.375 3.960 0.016 0.000 0.198 142 G C -1.336 173.618 174.900 0.090 0.000 1.223 142 G CA -0.348 44.847 45.100 0.158 0.000 1.088 142 G HN 1.779 nan 8.290 nan 0.000 0.530 143 S N -1.336 114.438 115.700 0.125 0.000 2.540 143 S HA 0.637 5.117 4.470 0.016 0.000 0.275 143 S C 0.996 175.570 174.600 -0.044 0.000 1.123 143 S CA 0.055 58.255 58.200 0.000 0.000 0.907 143 S CB 1.797 65.017 63.200 0.033 0.000 1.081 143 S HN 0.778 nan 8.310 nan 0.000 0.476 144 R N 1.937 122.206 120.500 -0.385 0.000 2.237 144 R HA 0.037 4.386 4.340 0.016 0.000 0.219 144 R C 0.878 177.119 176.300 -0.099 0.000 1.080 144 R CA 0.933 56.614 56.100 -0.698 0.000 0.995 144 R CB -0.304 29.107 30.300 -1.481 0.000 0.875 144 R HN 0.499 nan 8.270 nan 0.000 0.462 145 L N -1.163 120.035 121.223 -0.042 0.000 2.554 145 L HA 0.106 4.456 4.340 0.016 0.000 0.226 145 L C 1.317 178.275 176.870 0.146 0.000 1.137 145 L CA 1.026 55.900 54.840 0.056 0.000 0.863 145 L CB 0.229 42.294 42.059 0.009 0.000 0.985 145 L HN 0.251 nan 8.230 nan 0.000 0.451 146 G N -1.981 106.951 108.800 0.221 0.000 3.454 146 G HA2 0.180 4.150 3.960 0.016 0.000 0.162 146 G HA3 0.180 4.150 3.960 0.016 0.000 0.162 146 G C -0.812 174.294 174.900 0.344 0.000 1.223 146 G CA -0.499 44.741 45.100 0.234 0.000 1.394 146 G HN 0.105 nan 8.290 nan 0.000 0.709 147 E N 0.215 120.597 120.200 0.302 0.000 2.277 147 E HA 0.587 4.947 4.350 0.016 0.000 0.274 147 E C -1.121 175.758 176.600 0.465 0.000 1.022 147 E CA -0.409 56.198 56.400 0.346 0.000 0.853 147 E CB 1.770 31.705 29.700 0.391 0.000 1.086 147 E HN 0.486 nan 8.360 nan 0.000 0.397 148 F N -0.993 119.159 119.950 0.338 0.000 2.741 148 F HA 0.474 5.011 4.527 0.016 0.000 0.311 148 F C -1.981 173.889 175.800 0.117 0.000 1.149 148 F CA -1.261 56.791 58.000 0.086 0.000 0.930 148 F CB 1.156 40.210 39.000 0.091 0.000 1.312 148 F HN 0.524 nan 8.300 nan 0.000 0.450 149 W N 5.885 126.919 121.300 -0.444 0.000 2.600 149 W HA 0.390 5.060 4.660 0.015 0.000 0.325 149 W C -0.386 176.098 176.519 -0.059 0.000 1.034 149 W CA -0.911 56.234 57.345 -0.332 0.000 1.226 149 W CB 2.109 31.018 29.460 -0.919 0.000 1.379 149 W HN 0.861 nan 8.180 nan 0.000 0.466 150 L N 4.741 125.830 121.223 -0.223 0.000 2.201 150 L HA 0.081 4.431 4.340 0.016 0.000 0.212 150 L C 0.850 177.600 176.870 -0.200 0.000 1.105 150 L CA 2.022 56.814 54.840 -0.081 0.000 0.775 150 L CB -0.404 41.648 42.059 -0.010 0.000 0.913 150 L HN 0.744 nan 8.230 nan 0.000 0.440 151 G N -0.726 107.832 108.800 -0.403 0.000 3.055 151 G HA2 -0.199 3.771 3.960 0.016 0.000 0.685 151 G HA3 -0.199 3.771 3.960 0.016 0.000 0.685 151 G C -0.063 174.721 174.900 -0.194 0.000 1.212 151 G CA -0.243 44.802 45.100 -0.092 0.000 0.822 151 G HN 0.080 nan 8.290 nan 0.000 0.610 152 N N 0.748 119.338 118.700 -0.184 0.000 2.166 152 N HA -0.080 4.670 4.740 0.016 0.000 0.186 152 N C 1.658 176.944 175.510 -0.374 0.000 1.019 152 N CA 1.522 54.222 53.050 -0.583 0.000 0.856 152 N CB -0.057 37.474 38.487 -1.594 0.000 0.993 152 N HN 0.641 nan 8.380 nan 0.000 0.426 153 D N 0.785 121.100 120.400 -0.142 0.000 2.117 153 D HA -0.075 4.574 4.640 0.016 0.000 0.197 153 D C 1.506 177.845 176.300 0.065 0.000 0.987 153 D CA 0.779 54.840 54.000 0.102 0.000 0.829 153 D CB -0.314 40.555 40.800 0.116 0.000 0.961 153 D HN 0.220 nan 8.370 nan 0.000 0.460 154 N N 0.407 119.090 118.700 -0.027 0.000 2.142 154 N HA -0.058 4.692 4.740 0.016 0.000 0.186 154 N C 2.098 177.556 175.510 -0.086 0.000 1.023 154 N CA 0.410 53.431 53.050 -0.048 0.000 0.852 154 N CB -0.180 38.268 38.487 -0.065 0.000 0.998 154 N HN 0.273 nan 8.380 nan 0.000 0.424 155 I N 0.609 121.082 120.570 -0.162 0.000 2.252 155 I HA -0.257 3.923 4.170 0.016 0.000 0.245 155 I C 2.477 178.515 176.117 -0.132 0.000 1.102 155 I CA 1.005 62.161 61.300 -0.239 0.000 1.385 155 I CB -0.385 37.345 38.000 -0.449 0.000 1.064 155 I HN 0.305 nan 8.210 nan 0.000 0.414 156 H N 1.557 120.560 119.070 -0.113 0.000 2.293 156 H HA -0.198 4.367 4.556 0.016 0.000 0.300 156 H C 2.253 177.559 175.328 -0.036 0.000 1.082 156 H CA 1.841 57.864 56.048 -0.040 0.000 1.308 156 H CB 0.160 29.970 29.762 0.080 0.000 1.375 156 H HN 0.327 nan 8.280 nan 0.000 0.495 157 A N 1.654 124.369 122.820 -0.174 0.000 1.917 157 A HA -0.145 4.185 4.320 0.016 0.000 0.219 157 A C 2.851 180.326 177.584 -0.182 0.000 1.182 157 A CA 1.469 53.385 52.037 -0.202 0.000 0.633 157 A CB -0.958 18.013 19.000 -0.048 0.000 0.819 157 A HN 0.476 nan 8.150 nan 0.000 0.448 158 L N -0.501 120.645 121.223 -0.129 0.000 2.083 158 L HA -0.134 4.216 4.340 0.016 0.000 0.209 158 L C 2.587 179.401 176.870 -0.093 0.000 1.083 158 L CA 1.883 56.671 54.840 -0.087 0.000 0.752 158 L CB -0.447 41.577 42.059 -0.057 0.000 0.899 158 L HN 0.702 nan 8.230 nan 0.000 0.433 159 T N -5.066 109.402 114.554 -0.143 0.000 3.054 159 T HA 0.294 4.654 4.350 0.016 0.000 0.255 159 T C 1.609 176.212 174.700 -0.162 0.000 1.035 159 T CA 0.372 62.400 62.100 -0.121 0.000 0.941 159 T CB 0.528 69.313 68.868 -0.139 0.000 1.026 159 T HN 0.173 nan 8.240 nan 0.000 0.533 160 A N 1.639 124.304 122.820 -0.257 0.000 1.865 160 A HA 0.063 4.393 4.320 0.016 0.000 0.217 160 A C 1.223 178.737 177.584 -0.117 0.000 1.191 160 A CA 0.996 52.882 52.037 -0.253 0.000 0.623 160 A CB -0.452 18.302 19.000 -0.410 0.000 0.826 160 A HN 0.599 nan 8.150 nan 0.000 0.444 161 Q N -2.257 117.484 119.800 -0.098 0.000 2.205 161 Q HA 0.524 4.873 4.340 0.016 0.000 0.249 161 Q C 0.745 176.721 176.000 -0.040 0.000 0.948 161 Q CA 0.358 56.128 55.803 -0.055 0.000 0.895 161 Q CB 1.066 29.776 28.738 -0.046 0.000 1.249 161 Q HN 0.962 nan 8.270 nan 0.000 0.458 162 G N 0.378 109.162 108.800 -0.026 0.000 2.601 162 G HA2 -0.235 3.735 3.960 0.016 0.000 0.261 162 G HA3 -0.235 3.735 3.960 0.016 0.000 0.261 162 G C -0.832 174.063 174.900 -0.008 0.000 1.289 162 G CA -0.201 44.889 45.100 -0.017 0.000 0.920 162 G HN 0.658 nan 8.290 nan 0.000 0.571 163 T N 0.994 115.549 114.554 0.002 0.000 2.864 163 T HA 0.635 4.995 4.350 0.016 0.000 0.299 163 T C -0.205 174.518 174.700 0.038 0.000 1.011 163 T CA 0.103 62.217 62.100 0.024 0.000 0.975 163 T CB 1.492 70.376 68.868 0.026 0.000 0.962 163 T HN 0.803 nan 8.240 nan 0.000 0.448 164 S N 3.490 119.237 115.700 0.078 0.000 2.442 164 S HA 0.333 4.813 4.470 0.016 0.000 0.297 164 S C 0.315 175.039 174.600 0.207 0.000 1.131 164 S CA -1.091 57.185 58.200 0.127 0.000 1.092 164 S CB 0.833 64.135 63.200 0.170 0.000 0.998 164 S HN 0.809 nan 8.310 nan 0.000 0.478 165 E N 2.242 122.566 120.200 0.208 0.000 2.349 165 E HA 0.472 4.832 4.350 0.016 0.000 0.265 165 E C -0.870 175.976 176.600 0.411 0.000 1.064 165 E CA -0.823 55.754 56.400 0.295 0.000 0.886 165 E CB 0.808 30.666 29.700 0.263 0.000 1.036 165 E HN 0.362 nan 8.360 nan 0.000 0.413 166 L N 1.852 123.290 121.223 0.358 0.000 2.307 166 L HA 0.429 4.779 4.340 0.016 0.000 0.284 166 L C -0.662 176.309 176.870 0.168 0.000 1.023 166 L CA -0.495 54.465 54.840 0.201 0.000 0.810 166 L CB 1.458 43.486 42.059 -0.051 0.000 1.231 166 L HN 0.619 nan 8.230 nan 0.000 0.423 167 R N 2.921 123.346 120.500 -0.125 0.000 2.480 167 R HA 0.562 4.912 4.340 0.016 0.000 0.306 167 R C -1.225 174.894 176.300 -0.302 0.000 0.958 167 R CA -0.433 55.468 56.100 -0.332 0.000 0.861 167 R CB 1.528 31.198 30.300 -1.051 0.000 1.171 167 R HN 0.745 nan 8.270 nan 0.000 0.445 168 T N 3.574 118.032 114.554 -0.159 0.000 2.756 168 T HA 0.262 4.622 4.350 0.016 0.000 0.290 168 T C -0.928 173.600 174.700 -0.287 0.000 0.985 168 T CA -0.597 61.356 62.100 -0.245 0.000 0.955 168 T CB 0.917 69.638 68.868 -0.245 0.000 0.930 168 T HN 0.429 nan 8.240 nan 0.000 0.451 169 D N 3.442 123.653 120.400 -0.315 0.000 2.217 169 D HA 0.515 5.165 4.640 0.016 0.000 0.243 169 D C -0.461 175.641 176.300 -0.329 0.000 1.054 169 D CA -0.330 53.515 54.000 -0.258 0.000 0.838 169 D CB 2.156 42.826 40.800 -0.216 0.000 1.162 169 D HN 0.335 nan 8.370 nan 0.000 0.472 170 L N 1.339 122.349 121.223 -0.356 0.000 2.436 170 L HA 0.516 4.866 4.340 0.016 0.000 0.268 170 L C -0.780 175.881 176.870 -0.348 0.000 0.974 170 L CA -0.986 53.524 54.840 -0.550 0.000 0.826 170 L CB 2.461 43.867 42.059 -1.088 0.000 1.291 170 L HN -0.008 nan 8.230 nan 0.000 0.406 171 V N 0.934 120.683 119.914 -0.275 0.000 2.531 171 V HA 0.341 4.471 4.120 0.016 0.000 0.301 171 V C -0.625 175.440 176.094 -0.049 0.000 1.034 171 V CA -0.783 61.340 62.300 -0.296 0.000 0.865 171 V CB 1.940 33.436 31.823 -0.544 0.000 0.995 171 V HN 0.842 nan 8.190 nan 0.000 0.424 172 D N 2.619 123.024 120.400 0.009 0.000 2.478 172 D HA 0.232 4.882 4.640 0.016 0.000 0.269 172 D C 0.573 176.829 176.300 -0.074 0.000 1.232 172 D CA -0.490 53.566 54.000 0.094 0.000 1.059 172 D CB 0.610 41.438 40.800 0.045 0.000 1.104 172 D HN 0.265 nan 8.370 nan 0.000 0.566 173 F N -0.882 119.162 119.950 0.156 0.000 2.780 173 F HA 0.107 4.641 4.527 0.012 0.000 0.299 173 F C 1.659 177.493 175.800 0.057 0.000 1.146 173 F CA 0.348 58.403 58.000 0.091 0.000 1.428 173 F CB 0.054 39.105 39.000 0.086 0.000 1.115 173 F HN 0.316 nan 8.300 nan 0.000 0.583 174 E N -0.482 119.813 120.200 0.158 0.000 2.444 174 E HA -0.013 4.346 4.350 0.016 0.000 0.191 174 E C -0.330 176.286 176.600 0.027 0.000 1.041 174 E CA 0.182 56.635 56.400 0.088 0.000 0.883 174 E CB -0.011 29.731 29.700 0.068 0.000 1.024 174 E HN 0.236 nan 8.360 nan 0.000 0.470 175 D N 1.466 121.843 120.400 -0.039 0.000 3.041 175 D HA -0.125 4.524 4.640 0.016 0.000 0.220 175 D C -0.510 175.703 176.300 -0.145 0.000 1.157 175 D CA 0.636 54.559 54.000 -0.127 0.000 0.876 175 D CB -1.248 39.541 40.800 -0.020 0.000 1.107 175 D HN 0.274 nan 8.370 nan 0.000 0.422 176 N N 0.491 119.129 118.700 -0.103 0.000 2.514 176 N HA 0.185 4.934 4.740 0.016 0.000 0.277 176 N C -0.122 175.312 175.510 -0.126 0.000 1.126 176 N CA 0.104 53.140 53.050 -0.022 0.000 0.978 176 N CB 0.386 38.880 38.487 0.012 0.000 1.106 176 N HN 0.077 nan 8.380 nan 0.000 0.461 177 Y N 0.906 121.213 120.300 0.012 0.000 2.320 177 Y HA 0.267 4.828 4.550 0.017 0.000 0.334 177 Y C 0.779 176.698 175.900 0.032 0.000 1.055 177 Y CA -0.322 57.779 58.100 0.002 0.000 1.143 177 Y CB 1.023 39.472 38.460 -0.017 0.000 1.193 177 Y HN 0.234 nan 8.280 nan 0.000 0.477 178 Q N 3.305 123.170 119.800 0.109 0.000 2.433 178 Q HA 0.701 5.051 4.340 0.016 0.000 0.279 178 Q C -1.442 174.592 176.000 0.057 0.000 1.105 178 Q CA -1.060 54.781 55.803 0.063 0.000 0.815 178 Q CB 3.067 31.776 28.738 -0.048 0.000 1.403 178 Q HN 0.628 nan 8.270 nan 0.000 0.435 179 F N -1.475 118.371 119.950 -0.174 0.000 2.711 179 F HA 0.923 5.460 4.527 0.015 0.000 0.313 179 F C -1.936 173.763 175.800 -0.169 0.000 1.141 179 F CA -1.240 56.619 58.000 -0.235 0.000 0.941 179 F CB 1.141 40.024 39.000 -0.195 0.000 1.349 179 F HN 0.536 nan 8.300 nan 0.000 0.464 180 A N 2.123 124.873 122.820 -0.117 0.000 2.408 180 A HA 0.704 5.034 4.320 0.016 0.000 0.295 180 A C -1.615 175.967 177.584 -0.002 0.000 1.040 180 A CA -0.825 51.181 52.037 -0.051 0.000 0.707 180 A CB 1.642 20.793 19.000 0.252 0.000 1.235 180 A HN 0.947 nan 8.150 nan 0.000 0.418 181 K N 1.841 122.091 120.400 -0.250 0.000 2.292 181 K HA 0.698 5.028 4.320 0.016 0.000 0.257 181 K C -1.933 174.410 176.600 -0.428 0.000 0.940 181 K CA -0.341 55.850 56.287 -0.160 0.000 0.811 181 K CB 1.009 33.517 32.500 0.012 0.000 1.120 181 K HN 0.633 nan 8.250 nan 0.000 0.428 182 Y N 2.041 122.409 120.300 0.113 0.000 2.446 182 Y HA 0.318 4.878 4.550 0.016 0.000 0.345 182 Y C 0.957 176.941 175.900 0.140 0.000 0.984 182 Y CA -0.979 57.211 58.100 0.150 0.000 1.058 182 Y CB 1.880 40.473 38.460 0.220 0.000 1.220 182 Y HN 0.619 nan 8.280 nan 0.000 0.455 183 R N 1.228 121.876 120.500 0.246 0.000 2.115 183 R HA -0.024 4.326 4.340 0.016 0.000 0.230 183 R C -0.245 176.165 176.300 0.184 0.000 1.111 183 R CA 1.276 57.476 56.100 0.166 0.000 0.976 183 R CB 0.003 30.373 30.300 0.117 0.000 0.870 183 R HN 0.686 nan 8.270 nan 0.000 0.445 184 S N -2.401 113.435 115.700 0.226 0.000 2.570 184 S HA 0.565 5.045 4.470 0.016 0.000 0.270 184 S C -1.213 173.558 174.600 0.284 0.000 1.149 184 S CA -0.980 57.344 58.200 0.207 0.000 0.837 184 S CB 1.590 64.862 63.200 0.120 0.000 1.124 184 S HN 0.135 nan 8.310 nan 0.000 0.465 185 F N 0.971 120.951 119.950 0.050 0.000 2.623 185 F HA 0.729 5.266 4.527 0.017 0.000 0.323 185 F C -1.357 174.421 175.800 -0.037 0.000 1.158 185 F CA -0.312 57.686 58.000 -0.004 0.000 1.030 185 F CB 1.348 40.373 39.000 0.042 0.000 1.280 185 F HN 0.995 nan 8.300 nan 0.000 0.474 186 K N 6.107 126.074 120.400 -0.722 0.000 2.525 186 K HA 0.701 5.031 4.320 0.016 0.000 0.254 186 K C -1.985 174.212 176.600 -0.671 0.000 0.934 186 K CA -0.880 55.059 56.287 -0.581 0.000 0.802 186 K CB 2.297 34.655 32.500 -0.238 0.000 1.295 186 K HN 0.678 nan 8.250 nan 0.000 0.433 187 V N 1.524 121.146 119.914 -0.485 0.000 2.513 187 V HA 0.864 4.994 4.120 0.016 0.000 0.299 187 V C 0.092 176.250 176.094 0.105 0.000 1.035 187 V CA -0.359 61.835 62.300 -0.178 0.000 0.889 187 V CB 1.028 32.816 31.823 -0.059 0.000 0.988 187 V HN 0.949 nan 8.190 nan 0.000 0.440 188 A N 4.258 127.139 122.820 0.101 0.000 2.281 188 A HA 0.525 4.855 4.320 0.016 0.000 0.271 188 A C 0.363 177.862 177.584 -0.143 0.000 1.196 188 A CA 0.342 52.417 52.037 0.064 0.000 0.807 188 A CB -0.092 18.912 19.000 0.008 0.000 1.138 188 A HN 1.249 nan 8.150 nan 0.000 0.506 189 D N -1.475 118.620 120.400 -0.508 0.000 2.478 189 D HA 0.095 4.745 4.640 0.016 0.000 0.269 189 D C 0.778 176.733 176.300 -0.576 0.000 1.232 189 D CA 0.069 53.648 54.000 -0.701 0.000 1.059 189 D CB 0.153 40.554 40.800 -0.665 0.000 1.104 189 D HN 0.638 nan 8.370 nan 0.000 0.566 190 E N -0.811 119.028 120.200 -0.602 0.000 2.153 190 E HA -0.179 4.181 4.350 0.016 0.000 0.194 190 E C 1.936 178.362 176.600 -0.291 0.000 0.988 190 E CA 1.021 56.996 56.400 -0.709 0.000 0.811 190 E CB -0.272 29.296 29.700 -0.221 0.000 0.746 190 E HN 0.529 nan 8.360 nan 0.000 0.466 191 A N 0.861 123.567 122.820 -0.189 0.000 1.972 191 A HA -0.177 4.153 4.320 0.016 0.000 0.219 191 A C 1.625 179.156 177.584 -0.088 0.000 1.169 191 A CA 1.418 53.394 52.037 -0.102 0.000 0.635 191 A CB -0.240 18.716 19.000 -0.073 0.000 0.810 191 A HN 0.254 nan 8.150 nan 0.000 0.446 192 E N -1.230 118.901 120.200 -0.115 0.000 2.394 192 E HA 0.205 4.565 4.350 0.016 0.000 0.191 192 E C -0.386 176.216 176.600 0.004 0.000 1.044 192 E CA -0.271 56.100 56.400 -0.048 0.000 0.939 192 E CB 0.103 29.778 29.700 -0.041 0.000 1.089 192 E HN 0.450 nan 8.360 nan 0.000 0.456 193 K N -0.809 119.582 120.400 -0.015 0.000 3.160 193 K HA -0.247 4.083 4.320 0.016 0.000 0.280 193 K C -0.912 175.911 176.600 0.373 0.000 1.154 193 K CA 0.510 56.924 56.287 0.212 0.000 0.822 193 K CB -2.012 30.625 32.500 0.229 0.000 1.239 193 K HN 0.350 nan 8.250 nan 0.000 0.489 194 Y N -1.621 118.838 120.300 0.264 0.000 3.225 194 Y HA -0.357 4.203 4.550 0.017 0.000 0.211 194 Y C 0.800 176.902 175.900 0.335 0.000 1.223 194 Y CA 0.784 59.005 58.100 0.202 0.000 1.284 194 Y CB -2.182 36.334 38.460 0.094 0.000 1.367 194 Y HN 0.442 nan 8.280 nan 0.000 0.566 195 N N 0.802 119.699 118.700 0.328 0.000 2.225 195 N HA -0.033 4.717 4.740 0.016 0.000 0.257 195 N C 0.107 175.657 175.510 0.067 0.000 1.252 195 N CA 0.023 53.218 53.050 0.242 0.000 0.833 195 N CB 0.362 38.917 38.487 0.114 0.000 1.068 195 N HN 0.423 nan 8.380 nan 0.000 0.468 196 L N 4.382 125.510 121.223 -0.158 0.000 2.313 196 L HA 0.202 4.552 4.340 0.016 0.000 0.282 196 L C -0.744 175.937 176.870 -0.315 0.000 1.092 196 L CA -0.531 53.970 54.840 -0.565 0.000 0.831 196 L CB 1.018 42.455 42.059 -1.036 0.000 1.159 196 L HN 0.286 nan 8.230 nan 0.000 0.442 197 V N 6.207 125.927 119.914 -0.323 0.000 2.326 197 V HA 0.369 4.499 4.120 0.016 0.000 0.281 197 V C -0.253 175.731 176.094 -0.183 0.000 1.015 197 V CA -0.619 61.563 62.300 -0.195 0.000 0.823 197 V CB 1.549 33.288 31.823 -0.140 0.000 1.009 197 V HN 0.524 nan 8.190 nan 0.000 0.436 198 L N 4.211 125.373 121.223 -0.103 0.000 2.346 198 L HA 0.979 5.329 4.340 0.016 0.000 0.274 198 L C 0.645 177.552 176.870 0.063 0.000 1.007 198 L CA 0.303 55.133 54.840 -0.016 0.000 0.818 198 L CB 1.940 43.953 42.059 -0.077 0.000 1.284 198 L HN 0.667 nan 8.230 nan 0.000 0.424 199 G N 2.081 110.971 108.800 0.151 0.000 2.525 199 G HA2 0.581 4.551 3.960 0.016 0.000 0.287 199 G HA3 0.581 4.551 3.960 0.016 0.000 0.287 199 G C -0.662 174.383 174.900 0.242 0.000 1.350 199 G CA -0.314 44.885 45.100 0.166 0.000 1.039 199 G HN 0.988 nan 8.290 nan 0.000 0.513 200 A N -0.898 122.042 122.820 0.199 0.000 2.483 200 A HA 0.425 4.754 4.320 0.016 0.000 0.238 200 A C -0.137 177.625 177.584 0.298 0.000 1.070 200 A CA -0.386 51.781 52.037 0.217 0.000 0.770 200 A CB -0.054 19.023 19.000 0.128 0.000 1.008 200 A HN 0.732 nan 8.150 nan 0.000 0.497 201 F N 2.955 122.991 119.950 0.144 0.000 2.543 201 F HA 0.276 4.813 4.527 0.016 0.000 0.375 201 F C 1.210 176.960 175.800 -0.083 0.000 1.075 201 F CA 0.677 58.630 58.000 -0.079 0.000 1.225 201 F CB 1.095 40.066 39.000 -0.048 0.000 1.099 201 F HN 0.403 nan 8.300 nan 0.000 0.561 202 V N 4.414 123.905 119.914 -0.705 0.000 2.672 202 V HA 0.251 4.381 4.120 0.016 0.000 0.242 202 V C -0.116 175.569 176.094 -0.681 0.000 1.059 202 V CA 1.635 63.642 62.300 -0.489 0.000 1.081 202 V CB -0.304 31.385 31.823 -0.224 0.000 0.752 202 V HN 0.937 nan 8.190 nan 0.000 0.472 203 E N -1.292 118.213 120.200 -1.159 0.000 2.395 203 E HA 0.526 4.885 4.350 0.016 0.000 0.273 203 E C -0.468 175.627 176.600 -0.841 0.000 1.206 203 E CA -0.569 55.350 56.400 -0.800 0.000 0.899 203 E CB 0.775 30.304 29.700 -0.285 0.000 1.405 203 E HN 1.223 nan 8.360 nan 0.000 0.418 204 G N -0.258 108.177 108.800 -0.608 0.000 2.397 204 G HA2 0.187 4.157 3.960 0.016 0.000 0.453 204 G HA3 0.187 4.157 3.960 0.016 0.000 0.453 204 G C 0.151 174.707 174.900 -0.574 0.000 1.579 204 G CA -0.079 44.324 45.100 -1.162 0.000 0.906 204 G HN 0.961 nan 8.290 nan 0.000 0.675 205 S N 0.052 115.327 115.700 -0.707 0.000 2.481 205 S HA 0.194 4.674 4.470 0.016 0.000 0.231 205 S C 2.361 176.897 174.600 -0.107 0.000 0.996 205 S CA 1.655 59.718 58.200 -0.229 0.000 0.942 205 S CB 0.251 63.397 63.200 -0.090 0.000 0.768 205 S HN 1.953 nan 8.310 nan 0.000 0.520 206 A N 1.509 124.235 122.820 -0.157 0.000 2.206 206 A HA 0.516 4.846 4.320 0.016 0.000 0.211 206 A C 1.485 179.228 177.584 0.264 0.000 1.158 206 A CA 0.550 52.567 52.037 -0.034 0.000 0.761 206 A CB -1.303 17.431 19.000 -0.444 0.000 0.801 206 A HN 1.364 nan 8.150 nan 0.000 0.473 207 G N -0.468 108.446 108.800 0.189 0.000 2.804 207 G HA2 -0.147 3.823 3.960 0.016 0.000 0.230 207 G HA3 -0.147 3.823 3.960 0.016 0.000 0.230 207 G C -0.604 174.396 174.900 0.167 0.000 1.386 207 G CA 0.043 45.231 45.100 0.146 0.000 0.875 207 G HN 0.587 nan 8.290 nan 0.000 0.557 208 D N -0.326 119.900 120.400 -0.291 0.000 2.373 208 D HA 0.598 5.248 4.640 0.016 0.000 0.227 208 D C 0.519 176.799 176.300 -0.034 0.000 1.091 208 D CA 0.024 53.828 54.000 -0.327 0.000 0.840 208 D CB 0.620 40.845 40.800 -0.957 0.000 1.060 208 D HN 0.367 nan 8.370 nan 0.000 0.502 209 S N 3.562 119.123 115.700 -0.233 0.000 2.751 209 S HA 0.153 4.633 4.470 0.016 0.000 0.247 209 S C 0.500 174.880 174.600 -0.368 0.000 1.103 209 S CA -0.396 57.434 58.200 -0.616 0.000 1.090 209 S CB 0.427 62.683 63.200 -1.573 0.000 0.928 209 S HN 0.462 nan 8.310 nan 0.000 0.502 210 L N 0.352 121.630 121.223 0.091 0.000 2.806 210 L HA 0.325 4.675 4.340 0.016 0.000 0.242 210 L C 1.990 178.965 176.870 0.176 0.000 1.068 210 L CA 1.262 56.212 54.840 0.184 0.000 0.923 210 L CB -0.719 41.340 42.059 -0.000 0.000 1.364 210 L HN 0.168 nan 8.230 nan 0.000 0.511 211 T N 0.134 114.761 114.554 0.121 0.000 2.699 211 T HA -0.198 4.162 4.350 0.016 0.000 0.268 211 T C 1.660 176.316 174.700 -0.074 0.000 1.036 211 T CA 2.270 64.363 62.100 -0.012 0.000 1.147 211 T CB -0.453 68.356 68.868 -0.098 0.000 0.862 211 T HN 0.218 nan 8.240 nan 0.000 0.446 212 F N 0.990 120.925 119.950 -0.025 0.000 2.184 212 F HA -0.184 4.353 4.527 0.017 0.000 0.301 212 F C 2.403 178.103 175.800 -0.167 0.000 1.076 212 F CA 1.210 59.139 58.000 -0.119 0.000 1.295 212 F CB -0.547 38.330 39.000 -0.204 0.000 1.026 212 F HN 0.390 nan 8.300 nan 0.000 0.494 213 H N -1.086 118.108 119.070 0.206 0.000 2.539 213 H HA 0.080 4.646 4.556 0.016 0.000 0.267 213 H C 0.440 175.778 175.328 0.018 0.000 0.982 213 H CA -0.093 56.047 56.048 0.153 0.000 1.146 213 H CB -0.558 29.317 29.762 0.188 0.000 1.382 213 H HN 0.131 nan 8.280 nan 0.000 0.577 214 N N 2.082 120.813 118.700 0.051 0.000 2.356 214 N HA -0.148 4.602 4.740 0.016 0.000 0.252 214 N C 0.473 175.983 175.510 0.001 0.000 1.241 214 N CA 0.461 53.494 53.050 -0.027 0.000 0.861 214 N CB 0.166 38.633 38.487 -0.032 0.000 1.075 214 N HN 0.119 nan 8.380 nan 0.000 0.461 215 N N 0.283 118.966 118.700 -0.028 0.000 2.780 215 N HA -0.236 4.514 4.740 0.016 0.000 0.248 215 N C -1.556 173.998 175.510 0.073 0.000 1.102 215 N CA 0.677 53.735 53.050 0.013 0.000 0.697 215 N CB -1.050 37.448 38.487 0.018 0.000 1.028 215 N HN 0.762 nan 8.380 nan 0.000 0.554 216 Q N -0.272 119.595 119.800 0.112 0.000 2.356 216 Q HA 0.631 4.981 4.340 0.016 0.000 0.270 216 Q C -0.582 175.642 176.000 0.374 0.000 1.058 216 Q CA -0.483 55.459 55.803 0.231 0.000 0.802 216 Q CB 1.334 30.252 28.738 0.299 0.000 1.303 216 Q HN 0.221 nan 8.270 nan 0.000 0.444 217 S N 2.558 118.464 115.700 0.344 0.000 2.566 217 S HA 0.126 4.606 4.470 0.016 0.000 0.280 217 S C -0.304 174.618 174.600 0.537 0.000 1.343 217 S CA -0.168 58.287 58.200 0.425 0.000 1.036 217 S CB 0.063 63.438 63.200 0.293 0.000 0.866 217 S HN 0.537 nan 8.310 nan 0.000 0.526 218 F N 1.678 121.859 119.950 0.386 0.000 2.382 218 F HA 0.448 4.984 4.527 0.016 0.000 0.331 218 F C 0.545 176.516 175.800 0.284 0.000 1.121 218 F CA 0.097 58.113 58.000 0.028 0.000 1.183 218 F CB 0.782 39.725 39.000 -0.095 0.000 1.207 218 F HN 0.420 nan 8.300 nan 0.000 0.555 219 S N 1.681 117.179 115.700 -0.336 0.000 2.549 219 S HA 0.683 5.163 4.470 0.016 0.000 0.280 219 S C -0.676 173.805 174.600 -0.199 0.000 1.109 219 S CA -0.600 57.607 58.200 0.012 0.000 0.905 219 S CB 1.899 65.188 63.200 0.148 0.000 1.081 219 S HN 0.840 nan 8.310 nan 0.000 0.477 220 T N -1.309 113.299 114.554 0.089 0.000 2.831 220 T HA 0.455 4.815 4.350 0.016 0.000 0.287 220 T C 1.067 175.804 174.700 0.062 0.000 1.070 220 T CA -0.985 61.129 62.100 0.025 0.000 1.010 220 T CB 1.136 70.082 68.868 0.128 0.000 1.264 220 T HN 0.592 nan 8.240 nan 0.000 0.532 221 K N 0.590 120.989 120.400 -0.001 0.000 2.113 221 K HA -0.191 4.139 4.320 0.016 0.000 0.208 221 K C 1.044 177.648 176.600 0.007 0.000 1.047 221 K CA 2.252 58.532 56.287 -0.011 0.000 0.928 221 K CB -0.597 31.812 32.500 -0.150 0.000 0.716 221 K HN 0.738 nan 8.250 nan 0.000 0.446 222 D N -0.202 120.212 120.400 0.023 0.000 2.349 222 D HA -0.044 4.606 4.640 0.016 0.000 0.214 222 D C -0.009 176.299 176.300 0.013 0.000 1.063 222 D CA 0.112 54.126 54.000 0.023 0.000 0.847 222 D CB 0.292 41.113 40.800 0.034 0.000 0.933 222 D HN 0.194 nan 8.370 nan 0.000 0.513 223 Q N 1.423 121.245 119.800 0.038 0.000 2.786 223 Q HA 0.182 4.532 4.340 0.016 0.000 0.240 223 Q C -1.949 174.053 176.000 0.003 0.000 0.928 223 Q CA -0.432 55.340 55.803 -0.052 0.000 0.721 223 Q CB 0.868 29.482 28.738 -0.207 0.000 1.318 223 Q HN -0.091 nan 8.270 nan 0.000 0.474 224 D N 2.458 122.854 120.400 -0.006 0.000 2.393 224 D HA 0.192 4.842 4.640 0.016 0.000 0.232 224 D C -0.515 175.804 176.300 0.032 0.000 1.192 224 D CA 0.020 54.039 54.000 0.031 0.000 0.882 224 D CB 0.594 41.405 40.800 0.019 0.000 1.038 224 D HN 0.452 nan 8.370 nan 0.000 0.499 225 N N 3.215 121.962 118.700 0.078 0.000 2.282 225 N HA 0.075 4.825 4.740 0.016 0.000 0.240 225 N C -0.348 175.244 175.510 0.138 0.000 1.182 225 N CA -0.342 52.762 53.050 0.090 0.000 0.874 225 N CB 0.551 39.106 38.487 0.113 0.000 1.126 225 N HN 0.547 nan 8.380 nan 0.000 0.516 226 D N -0.635 119.852 120.400 0.146 0.000 2.478 226 D HA 0.172 4.822 4.640 0.016 0.000 0.269 226 D C 0.873 177.255 176.300 0.138 0.000 1.232 226 D CA -0.501 53.610 54.000 0.186 0.000 1.059 226 D CB 0.800 41.736 40.800 0.227 0.000 1.104 226 D HN -0.104 nan 8.370 nan 0.000 0.566 227 L N -0.828 120.482 121.223 0.146 0.000 2.818 227 L HA 0.246 4.596 4.340 0.016 0.000 0.243 227 L C 0.683 177.607 176.870 0.091 0.000 1.185 227 L CA -0.357 54.548 54.840 0.108 0.000 0.988 227 L CB -0.720 41.404 42.059 0.108 0.000 1.292 227 L HN 0.408 nan 8.230 nan 0.000 0.519 228 N N 0.477 119.234 118.700 0.094 0.000 2.487 228 N HA 0.077 4.827 4.740 0.016 0.000 0.292 228 N C 1.161 176.701 175.510 0.049 0.000 1.108 228 N CA 0.201 53.295 53.050 0.074 0.000 0.956 228 N CB 2.043 40.583 38.487 0.088 0.000 1.176 228 N HN 0.047 nan 8.380 nan 0.000 0.484 229 T N -0.534 114.041 114.554 0.035 0.000 2.962 229 T HA 0.068 4.428 4.350 0.016 0.000 0.270 229 T C 1.102 175.808 174.700 0.011 0.000 1.088 229 T CA 0.559 62.672 62.100 0.021 0.000 1.127 229 T CB -0.123 68.753 68.868 0.013 0.000 0.883 229 T HN 0.472 nan 8.240 nan 0.000 0.493 230 G N 0.553 109.358 108.800 0.009 0.000 2.702 230 G HA2 0.456 4.426 3.960 0.016 0.000 0.254 230 G HA3 0.456 4.426 3.960 0.016 0.000 0.254 230 G C -0.928 173.968 174.900 -0.006 0.000 1.380 230 G CA -1.196 43.900 45.100 -0.007 0.000 1.042 230 G HN 0.423 nan 8.290 nan 0.000 0.557 231 N N -0.905 117.778 118.700 -0.028 0.000 2.589 231 N HA 0.210 4.959 4.740 0.016 0.000 0.232 231 N C 1.171 176.631 175.510 -0.083 0.000 1.015 231 N CA -0.694 52.336 53.050 -0.032 0.000 0.931 231 N CB 0.470 38.944 38.487 -0.021 0.000 1.150 231 N HN 0.323 nan 8.380 nan 0.000 0.512 232 c N 2.212 120.751 118.600 -0.102 0.000 2.401 232 c HA -0.189 4.391 4.570 0.016 0.000 0.276 232 c C 2.732 176.555 174.090 -0.445 0.000 1.233 232 c CA 1.234 57.426 56.329 -0.228 0.000 1.753 232 c CB -1.311 40.977 42.510 -0.370 0.000 2.029 232 c HN 0.908 nan 8.230 nan 0.000 0.478 233 A N 0.195 122.774 122.820 -0.402 0.000 1.908 233 A HA -0.133 4.197 4.320 0.016 0.000 0.218 233 A C 2.273 179.913 177.584 0.094 0.000 1.181 233 A CA 2.362 54.349 52.037 -0.083 0.000 0.627 233 A CB -0.677 18.387 19.000 0.107 0.000 0.818 233 A HN 0.408 nan 8.150 nan 0.000 0.445 234 V N -0.369 119.568 119.914 0.038 0.000 2.453 234 V HA -0.241 3.889 4.120 0.016 0.000 0.247 234 V C 2.568 178.568 176.094 -0.157 0.000 1.048 234 V CA 2.031 64.358 62.300 0.045 0.000 1.049 234 V CB -0.639 31.201 31.823 0.029 0.000 0.672 234 V HN 0.568 nan 8.190 nan 0.000 0.457 235 M N -1.182 118.238 119.600 -0.300 0.000 2.319 235 M HA 0.016 4.506 4.480 0.016 0.000 0.265 235 M C 1.088 176.854 176.300 -0.889 0.000 1.068 235 M CA 1.818 56.750 55.300 -0.613 0.000 1.118 235 M CB -0.036 32.097 32.600 -0.777 0.000 1.395 235 M HN 0.341 nan 8.290 nan 0.000 0.435 236 F N -0.435 119.450 119.950 -0.107 0.000 2.698 236 F HA 0.247 4.784 4.527 0.015 0.000 0.304 236 F C 0.085 175.834 175.800 -0.084 0.000 1.108 236 F CA -0.764 57.196 58.000 -0.066 0.000 1.263 236 F CB -0.315 38.705 39.000 0.033 0.000 1.013 236 F HN 0.003 nan 8.300 nan 0.000 0.532 237 Q N 0.958 120.712 119.800 -0.077 0.000 2.426 237 Q HA -0.092 4.258 4.340 0.016 0.000 0.359 237 Q C 0.445 176.495 176.000 0.083 0.000 1.381 237 Q CA 1.056 56.706 55.803 -0.254 0.000 1.060 237 Q CB -1.470 26.984 28.738 -0.474 0.000 1.253 237 Q HN 0.660 nan 8.270 nan 0.000 0.363 238 G N -1.410 107.582 108.800 0.320 0.000 2.753 238 G HA2 0.907 4.877 3.960 0.016 0.000 0.303 238 G HA3 0.907 4.877 3.960 0.016 0.000 0.303 238 G C -1.717 173.351 174.900 0.280 0.000 1.242 238 G CA -0.251 45.039 45.100 0.317 0.000 0.810 238 G HN 0.766 nan 8.290 nan 0.000 0.515 239 A N -1.044 121.790 122.820 0.024 0.000 2.491 239 A HA 0.733 5.063 4.320 0.016 0.000 0.293 239 A C -1.492 175.656 177.584 -0.727 0.000 1.047 239 A CA -0.302 51.452 52.037 -0.472 0.000 0.735 239 A CB 0.746 19.125 19.000 -1.035 0.000 1.281 239 A HN 1.268 nan 8.150 nan 0.000 0.398 240 W N 2.255 122.575 121.300 -1.632 0.000 2.882 240 W HA 0.307 4.978 4.660 0.018 0.000 0.382 240 W C -1.302 174.446 176.519 -1.286 0.000 1.143 240 W CA -0.723 55.706 57.345 -1.527 0.000 1.155 240 W CB 0.764 29.340 29.460 -1.472 0.000 1.466 240 W HN 0.742 nan 8.180 nan 0.000 0.570 241 W N 3.800 124.726 121.300 -0.624 0.000 1.496 241 W HA 0.184 4.854 4.660 0.016 0.000 0.422 241 W C -0.659 175.938 176.519 0.130 0.000 0.638 241 W CA -0.312 56.927 57.345 -0.177 0.000 2.105 241 W CB -1.140 28.247 29.460 -0.122 0.000 1.639 241 W HN 0.061 nan 8.180 nan 0.000 0.304 242 Y N 1.638 122.154 120.300 0.360 0.000 2.620 242 Y HA -0.089 4.471 4.550 0.016 0.000 0.330 242 Y C 1.505 177.612 175.900 0.344 0.000 1.186 242 Y CA 0.793 59.145 58.100 0.420 0.000 1.467 242 Y CB 1.098 39.722 38.460 0.273 0.000 1.262 242 Y HN 0.098 nan 8.280 nan 0.000 0.550 243 K N 1.516 122.209 120.400 0.489 0.000 2.786 243 K HA 0.100 4.429 4.320 0.016 0.000 0.224 243 K C 0.054 176.794 176.600 0.233 0.000 1.089 243 K CA 0.019 56.477 56.287 0.285 0.000 1.162 243 K CB 0.151 32.757 32.500 0.177 0.000 1.585 243 K HN 0.390 nan 8.250 nan 0.000 0.466 244 N N 0.053 118.858 118.700 0.175 0.000 2.697 244 N HA 0.156 4.906 4.740 0.016 0.000 0.253 244 N C -0.658 174.903 175.510 0.086 0.000 1.604 244 N CA -0.136 52.993 53.050 0.133 0.000 0.772 244 N CB 0.067 38.612 38.487 0.097 0.000 1.267 244 N HN 0.201 nan 8.380 nan 0.000 0.510 245 c N -0.186 118.451 118.600 0.062 0.000 2.393 245 c HA 0.390 4.969 4.570 0.016 0.000 0.332 245 c C 0.331 174.627 174.090 0.343 0.000 1.423 245 c CA 0.571 57.009 56.329 0.181 0.000 2.097 245 c CB -0.650 41.970 42.510 0.183 0.000 2.274 245 c HN 0.820 nan 8.230 nan 0.000 0.570 246 H N -3.145 115.976 119.070 0.085 0.000 3.014 246 H HA 0.434 4.999 4.556 0.016 0.000 0.337 246 H C -0.276 175.130 175.328 0.130 0.000 1.320 246 H CA -0.122 56.093 56.048 0.279 0.000 1.128 246 H CB 0.812 30.788 29.762 0.357 0.000 1.862 246 H HN -0.260 nan 8.280 nan 0.000 0.536 247 T N 0.363 115.205 114.554 0.480 0.000 2.954 247 T HA 0.259 4.619 4.350 0.016 0.000 0.252 247 T C -0.150 174.608 174.700 0.097 0.000 0.983 247 T CA 0.621 62.781 62.100 0.101 0.000 0.941 247 T CB 0.011 68.660 68.868 -0.364 0.000 1.141 247 T HN 0.791 nan 8.240 nan 0.000 0.500 248 S N 1.287 117.128 115.700 0.235 0.000 2.599 248 S HA 0.738 5.218 4.470 0.016 0.000 0.287 248 S C -0.821 173.320 174.600 -0.765 0.000 1.105 248 S CA -0.845 57.258 58.200 -0.162 0.000 0.899 248 S CB 2.142 65.249 63.200 -0.154 0.000 1.100 248 S HN 0.068 nan 8.310 nan 0.000 0.482 249 N N 0.439 118.586 118.700 -0.922 0.000 2.605 249 N HA 0.240 4.990 4.740 0.016 0.000 0.265 249 N C -0.254 174.733 175.510 -0.873 0.000 1.625 249 N CA -0.168 52.131 53.050 -1.252 0.000 0.862 249 N CB -0.035 37.808 38.487 -1.073 0.000 1.415 249 N HN 0.443 nan 8.380 nan 0.000 0.513 250 L N 0.133 120.709 121.223 -1.078 0.000 2.362 250 L HA 0.167 4.516 4.340 0.016 0.000 0.219 250 L C 0.929 177.642 176.870 -0.261 0.000 1.134 250 L CA 1.072 55.658 54.840 -0.423 0.000 0.807 250 L CB -0.445 41.547 42.059 -0.111 0.000 0.927 250 L HN 0.375 nan 8.230 nan 0.000 0.447 251 N N -0.329 118.218 118.700 -0.255 0.000 2.295 251 N HA 0.125 4.875 4.740 0.016 0.000 0.221 251 N C 0.858 176.401 175.510 0.055 0.000 1.129 251 N CA 0.311 53.388 53.050 0.045 0.000 0.836 251 N CB 0.249 38.936 38.487 0.333 0.000 1.040 251 N HN 0.220 nan 8.380 nan 0.000 0.494 252 G N -0.096 108.647 108.800 -0.096 0.000 2.553 252 G HA2 0.229 4.199 3.960 0.016 0.000 0.278 252 G HA3 0.229 4.199 3.960 0.016 0.000 0.278 252 G C 0.291 175.195 174.900 0.006 0.000 1.349 252 G CA -0.528 44.550 45.100 -0.038 0.000 1.037 252 G HN 0.089 nan 8.290 nan 0.000 0.508 253 R N -1.243 119.244 120.500 -0.022 0.000 2.641 253 R HA 0.040 4.390 4.340 0.016 0.000 0.269 253 R C -0.951 175.346 176.300 -0.005 0.000 1.074 253 R CA -0.244 55.857 56.100 0.003 0.000 1.133 253 R CB 0.743 31.003 30.300 -0.066 0.000 1.029 253 R HN 0.522 nan 8.270 nan 0.000 0.488 254 Y N 3.359 123.640 120.300 -0.032 0.000 2.632 254 Y HA 0.079 4.636 4.550 0.012 0.000 0.336 254 Y C 0.783 176.653 175.900 -0.050 0.000 1.237 254 Y CA 0.108 58.198 58.100 -0.017 0.000 1.595 254 Y CB -0.136 38.345 38.460 0.035 0.000 1.508 254 Y HN 0.491 nan 8.280 nan 0.000 0.480 255 L N 3.915 125.000 121.223 -0.231 0.000 2.592 255 L HA 0.196 4.546 4.340 0.016 0.000 0.227 255 L C 0.408 177.109 176.870 -0.283 0.000 1.127 255 L CA 0.045 54.735 54.840 -0.250 0.000 0.884 255 L CB -0.149 41.633 42.059 -0.461 0.000 1.065 255 L HN 0.497 nan 8.230 nan 0.000 0.457 256 R N 0.775 121.045 120.500 -0.384 0.000 2.958 256 R HA -0.117 4.233 4.340 0.016 0.000 0.277 256 R C 0.567 176.308 176.300 -0.930 0.000 0.940 256 R CA 0.248 55.935 56.100 -0.689 0.000 0.664 256 R CB -2.264 27.758 30.300 -0.462 0.000 1.551 256 R HN 0.570 nan 8.270 nan 0.000 0.455 257 G N -0.152 108.084 108.800 -0.939 0.000 2.527 257 G HA2 -0.342 3.628 3.960 0.016 0.000 0.227 257 G HA3 -0.342 3.628 3.960 0.016 0.000 0.227 257 G C 0.030 174.406 174.900 -0.873 0.000 1.291 257 G CA -0.049 44.369 45.100 -1.137 0.000 0.904 257 G HN 1.097 nan 8.290 nan 0.000 0.577 258 T N -0.881 113.403 114.554 -0.450 0.000 2.902 258 T HA 0.506 4.866 4.350 0.016 0.000 0.301 258 T C 0.191 174.827 174.700 -0.107 0.000 1.012 258 T CA 1.113 63.115 62.100 -0.164 0.000 1.151 258 T CB 0.490 69.357 68.868 -0.001 0.000 0.946 258 T HN 1.932 nan 8.240 nan 0.000 0.542 259 H N 0.200 119.203 119.070 -0.111 0.000 2.771 259 H HA 0.650 5.215 4.556 0.015 0.000 0.361 259 H C 1.113 176.435 175.328 -0.010 0.000 1.108 259 H CA -0.929 55.073 56.048 -0.077 0.000 1.201 259 H CB 1.231 30.936 29.762 -0.095 0.000 1.681 259 H HN 0.568 nan 8.280 nan 0.000 0.534 260 G N 1.772 110.609 108.800 0.062 0.000 2.440 260 G HA2 -0.226 3.744 3.960 0.016 0.000 0.218 260 G HA3 -0.226 3.744 3.960 0.016 0.000 0.218 260 G C 0.535 175.505 174.900 0.117 0.000 1.154 260 G CA 0.630 45.762 45.100 0.053 0.000 0.767 260 G HN 0.856 nan 8.290 nan 0.000 0.552 261 S N -0.381 115.438 115.700 0.197 0.000 2.568 261 S HA 0.326 4.806 4.470 0.016 0.000 0.282 261 S C -0.345 174.460 174.600 0.342 0.000 1.338 261 S CA -0.812 57.526 58.200 0.230 0.000 1.045 261 S CB 0.945 64.244 63.200 0.166 0.000 0.873 261 S HN 0.224 nan 8.310 nan 0.000 0.516 262 F N 3.525 123.555 119.950 0.132 0.000 2.413 262 F HA 0.496 5.033 4.527 0.016 0.000 0.359 262 F C 1.023 176.979 175.800 0.260 0.000 1.122 262 F CA -0.122 57.957 58.000 0.131 0.000 1.160 262 F CB -0.340 38.687 39.000 0.045 0.000 1.146 262 F HN 1.172 nan 8.300 nan 0.000 0.514 263 A N 4.143 126.815 122.820 -0.247 0.000 2.847 263 A HA -0.330 3.999 4.320 0.016 0.000 0.263 263 A C 0.912 178.634 177.584 0.229 0.000 1.391 263 A CA 1.313 53.215 52.037 -0.225 0.000 0.866 263 A CB -2.698 15.530 19.000 -1.286 0.000 1.057 263 A HN 0.942 nan 8.150 nan 0.000 0.673 264 N N -0.060 118.772 118.700 0.220 0.000 2.238 264 N HA 0.370 5.120 4.740 0.016 0.000 0.222 264 N C 0.591 176.066 175.510 -0.058 0.000 1.133 264 N CA 0.854 53.986 53.050 0.137 0.000 0.854 264 N CB -0.161 38.360 38.487 0.057 0.000 1.041 264 N HN 0.823 nan 8.380 nan 0.000 0.510 265 G N 0.196 108.929 108.800 -0.111 0.000 2.795 265 G HA2 0.544 4.514 3.960 0.016 0.000 0.267 265 G HA3 0.544 4.514 3.960 0.016 0.000 0.267 265 G C -0.362 174.482 174.900 -0.092 0.000 1.362 265 G CA -0.908 44.057 45.100 -0.226 0.000 1.048 265 G HN 0.182 nan 8.290 nan 0.000 0.547 266 I N 2.355 122.876 120.570 -0.082 0.000 2.270 266 I HA 0.111 4.291 4.170 0.016 0.000 0.300 266 I C -0.457 175.757 176.117 0.161 0.000 1.186 266 I CA -0.253 61.035 61.300 -0.020 0.000 1.431 266 I CB -0.691 37.288 38.000 -0.035 0.000 1.485 266 I HN 0.119 nan 8.210 nan 0.000 0.650 267 N N 5.190 123.958 118.700 0.115 0.000 2.370 267 N HA 0.363 5.112 4.740 0.016 0.000 0.303 267 N C -1.263 174.428 175.510 0.301 0.000 1.103 267 N CA -0.470 52.719 53.050 0.232 0.000 0.848 267 N CB 2.550 41.160 38.487 0.205 0.000 1.235 267 N HN 0.504 nan 8.380 nan 0.000 0.496 268 W N 3.328 124.724 121.300 0.159 0.000 2.591 268 W HA 0.195 4.865 4.660 0.016 0.000 0.311 268 W C 0.830 177.333 176.519 -0.026 0.000 1.003 268 W CA -0.598 56.804 57.345 0.095 0.000 1.332 268 W CB 1.065 30.625 29.460 0.168 0.000 1.272 268 W HN 0.694 nan 8.180 nan 0.000 0.412 269 K N 1.920 122.130 120.400 -0.317 0.000 2.034 269 K HA -0.244 4.086 4.320 0.016 0.000 0.214 269 K C 1.855 178.304 176.600 -0.252 0.000 1.051 269 K CA 2.848 58.820 56.287 -0.526 0.000 0.931 269 K CB -0.207 31.778 32.500 -0.859 0.000 0.715 269 K HN 0.388 nan 8.250 nan 0.000 0.446 270 S N -0.670 114.914 115.700 -0.193 0.000 2.500 270 S HA -0.027 4.452 4.470 0.016 0.000 0.239 270 S C 1.578 176.281 174.600 0.171 0.000 0.989 270 S CA 0.611 58.804 58.200 -0.013 0.000 0.951 270 S CB -0.275 62.929 63.200 0.007 0.000 0.759 270 S HN 0.493 nan 8.310 nan 0.000 0.523 271 G N 1.871 110.898 108.800 0.378 0.000 2.672 271 G HA2 0.182 4.152 3.960 0.016 0.000 0.200 271 G HA3 0.182 4.152 3.960 0.016 0.000 0.200 271 G C 0.965 175.955 174.900 0.150 0.000 1.819 271 G CA -0.279 45.042 45.100 0.368 0.000 0.902 271 G HN 0.330 nan 8.290 nan 0.000 0.512 272 K N 1.008 121.470 120.400 0.104 0.000 2.374 272 K HA 0.294 4.624 4.320 0.016 0.000 0.196 272 K C 0.983 177.545 176.600 -0.064 0.000 1.023 272 K CA 0.661 56.862 56.287 -0.144 0.000 1.103 272 K CB 0.561 32.728 32.500 -0.555 0.000 0.848 272 K HN 0.753 nan 8.250 nan 0.000 0.528 273 G N 0.755 109.543 108.800 -0.020 0.000 2.685 273 G HA2 -0.281 3.689 3.960 0.016 0.000 0.387 273 G HA3 -0.281 3.689 3.960 0.016 0.000 0.387 273 G C -0.117 174.749 174.900 -0.056 0.000 1.324 273 G CA -0.626 44.420 45.100 -0.090 0.000 0.878 273 G HN 0.083 nan 8.290 nan 0.000 0.527 274 Y N 0.949 121.233 120.300 -0.027 0.000 2.583 274 Y HA 0.184 4.744 4.550 0.016 0.000 0.293 274 Y C 2.353 178.165 175.900 -0.147 0.000 1.157 274 Y CA 1.092 59.129 58.100 -0.105 0.000 1.315 274 Y CB 0.334 38.691 38.460 -0.172 0.000 1.021 274 Y HN 0.430 nan 8.280 nan 0.000 0.536 275 N N -1.383 117.278 118.700 -0.065 0.000 2.291 275 N HA 0.003 4.753 4.740 0.016 0.000 0.244 275 N C -1.266 173.904 175.510 -0.567 0.000 1.216 275 N CA 0.130 52.885 53.050 -0.492 0.000 0.879 275 N CB 0.631 38.993 38.487 -0.208 0.000 1.167 275 N HN 0.154 nan 8.380 nan 0.000 0.515 276 Y N 0.840 120.951 120.300 -0.316 0.000 2.346 276 Y HA 0.331 4.890 4.550 0.014 0.000 0.332 276 Y C -0.800 175.071 175.900 -0.049 0.000 0.985 276 Y CA -0.823 57.172 58.100 -0.174 0.000 1.112 276 Y CB 1.510 39.833 38.460 -0.228 0.000 1.170 276 Y HN -0.226 nan 8.280 nan 0.000 0.447 277 S N 6.006 121.522 115.700 -0.306 0.000 2.429 277 S HA 0.449 4.929 4.470 0.016 0.000 0.302 277 S C -1.020 173.460 174.600 -0.201 0.000 1.115 277 S CA -0.330 57.768 58.200 -0.170 0.000 1.095 277 S CB 0.027 63.085 63.200 -0.236 0.000 0.987 277 S HN 0.573 nan 8.310 nan 0.000 0.474 278 Y N 3.193 123.502 120.300 0.016 0.000 2.426 278 Y HA 0.170 4.730 4.550 0.016 0.000 0.344 278 Y C 1.706 177.449 175.900 -0.261 0.000 1.256 278 Y CA 0.174 58.288 58.100 0.024 0.000 1.451 278 Y CB 0.591 39.030 38.460 -0.035 0.000 1.342 278 Y HN 0.689 nan 8.280 nan 0.000 0.600 279 K N 0.364 120.502 120.400 -0.437 0.000 2.062 279 K HA 0.065 4.395 4.320 0.016 0.000 0.205 279 K C -0.541 175.947 176.600 -0.186 0.000 1.051 279 K CA 0.933 56.728 56.287 -0.819 0.000 0.941 279 K CB 0.158 31.885 32.500 -1.288 0.000 0.719 279 K HN 0.422 nan 8.250 nan 0.000 0.440 280 V N 0.459 120.276 119.914 -0.161 0.000 2.709 280 V HA 0.297 4.427 4.120 0.016 0.000 0.308 280 V C -1.074 174.927 176.094 -0.154 0.000 1.062 280 V CA -0.880 61.355 62.300 -0.109 0.000 0.901 280 V CB 1.648 33.383 31.823 -0.146 0.000 1.003 280 V HN 0.199 nan 8.190 nan 0.000 0.425 281 S N 3.909 119.520 115.700 -0.148 0.000 2.547 281 S HA 0.724 5.204 4.470 0.016 0.000 0.281 281 S C -1.234 173.234 174.600 -0.221 0.000 1.118 281 S CA -0.553 57.514 58.200 -0.221 0.000 0.947 281 S CB 1.694 64.780 63.200 -0.190 0.000 1.053 281 S HN 0.797 nan 8.310 nan 0.000 0.482 282 E N 3.353 123.393 120.200 -0.265 0.000 2.290 282 E HA 0.400 4.760 4.350 0.016 0.000 0.274 282 E C -1.248 175.126 176.600 -0.378 0.000 0.889 282 E CA -0.499 55.717 56.400 -0.307 0.000 0.760 282 E CB 2.206 31.743 29.700 -0.272 0.000 1.206 282 E HN 0.631 nan 8.360 nan 0.000 0.419 283 M N 3.360 122.640 119.600 -0.534 0.000 2.227 283 M HA 0.428 4.918 4.480 0.016 0.000 0.335 283 M C -0.607 175.106 176.300 -0.979 0.000 1.053 283 M CA -0.606 54.235 55.300 -0.764 0.000 0.973 283 M CB 1.502 33.518 32.600 -0.973 0.000 1.623 283 M HN 0.335 nan 8.290 nan 0.000 0.434 284 K N 1.665 121.747 120.400 -0.530 0.000 2.508 284 K HA 0.858 5.188 4.320 0.016 0.000 0.260 284 K C -1.291 175.441 176.600 0.220 0.000 0.949 284 K CA -1.015 55.185 56.287 -0.145 0.000 0.834 284 K CB 2.312 34.713 32.500 -0.165 0.000 1.365 284 K HN 0.540 nan 8.250 nan 0.000 0.437 285 V N -1.734 118.456 119.914 0.461 0.000 3.001 285 V HA 0.783 4.913 4.120 0.016 0.000 0.314 285 V C -0.853 175.478 176.094 0.396 0.000 1.099 285 V CA -0.973 61.625 62.300 0.496 0.000 0.989 285 V CB 1.854 33.898 31.823 0.369 0.000 1.040 285 V HN 0.993 nan 8.190 nan 0.000 0.434 286 R N 2.249 122.848 120.500 0.165 0.000 2.604 286 R HA 0.554 4.904 4.340 0.016 0.000 0.270 286 R C -3.192 173.029 176.300 -0.132 0.000 1.052 286 R CA -1.746 54.225 56.100 -0.215 0.000 0.902 286 R CB 2.953 32.674 30.300 -0.965 0.000 1.233 286 R HN 0.615 nan 8.270 nan 0.000 0.455 287 P HA 0.055 nan 4.420 nan 0.000 0.264 287 P C -0.930 176.309 177.300 -0.102 0.000 1.193 287 P CA 0.203 63.253 63.100 -0.084 0.000 0.763 287 P CB 1.063 32.709 31.700 -0.089 0.000 0.810 288 A N 0.000 122.793 122.820 -0.046 0.000 2.254 288 A HA 0.000 4.330 4.320 0.016 0.000 0.244 288 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 288 A CB 0.000 19.010 19.000 0.016 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486