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 2j61_1_B DATA FIRST_RESID 73 DATA SEQUENCE cLTGPRTcKD LLDRGHFLSG WHTIYLPDcR PLTVLcDMDT DGGGWTVFQR DATA SEQUENCE RVDGSVDFYR DWATYKQGFG SRLGEFWLGN DNIHALTAQG TSELRTDLVD DATA SEQUENCE FEDNYQFAKY RSFKVADEAE KYNLVLGAFV EGSAGDSLTF HNNQSFSTKD DATA SEQUENCE QDNDLNTGNc AVMFQGAWWY KNcHTSNLNG RYLRGTHGSF ANGINWKSGK DATA SEQUENCE GYNYSYKVSE MKVRPA 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 73 c HA 0.000 nan 4.570 nan 0.000 0.325 73 c C 0.000 173.825 174.090 -0.442 0.000 1.270 73 c CA 0.000 55.820 56.329 -0.848 0.000 1.963 73 c CB 0.000 42.224 42.510 -0.476 0.000 2.134 74 L N 1.523 122.598 121.223 -0.247 0.000 2.027 74 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 74 L C 2.597 179.387 176.870 -0.133 0.000 1.074 74 L CA 2.602 57.352 54.840 -0.151 0.000 0.745 74 L CB -0.626 41.374 42.059 -0.099 0.000 0.898 74 L HN 0.462 nan 8.230 nan 0.000 0.433 75 T N -0.397 114.077 114.554 -0.133 0.000 2.881 75 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 75 T C 0.968 175.606 174.700 -0.104 0.000 1.068 75 T CA 0.782 62.824 62.100 -0.098 0.000 1.131 75 T CB -0.496 68.322 68.868 -0.084 0.000 0.871 75 T HN 0.473 nan 8.240 nan 0.000 0.479 76 G N 2.651 111.335 108.800 -0.194 0.000 2.594 76 G HA2 0.388 4.348 3.960 -0.000 0.000 0.243 76 G HA3 0.388 4.348 3.960 -0.000 0.000 0.243 76 G C -2.584 172.308 174.900 -0.013 0.000 1.229 76 G CA -1.001 44.010 45.100 -0.148 0.000 0.843 76 G HN 0.158 nan 8.290 nan 0.000 0.578 77 P HA 0.291 nan 4.420 nan 0.000 0.278 77 P C -0.236 177.123 177.300 0.099 0.000 1.238 77 P CA -0.449 62.687 63.100 0.061 0.000 0.794 77 P CB 1.650 33.373 31.700 0.038 0.000 0.955 78 R N -0.006 120.515 120.500 0.034 0.000 2.521 78 R HA 0.208 4.548 4.340 -0.000 0.000 0.289 78 R C 0.745 177.040 176.300 -0.008 0.000 0.936 78 R CA 0.159 56.284 56.100 0.041 0.000 1.089 78 R CB 0.104 30.423 30.300 0.033 0.000 1.348 78 R HN 0.601 nan 8.270 nan 0.000 0.536 79 T N -3.994 110.536 114.554 -0.040 0.000 2.865 79 T HA 0.216 4.566 4.350 -0.000 0.000 0.294 79 T C 1.117 175.755 174.700 -0.103 0.000 1.119 79 T CA -0.683 61.377 62.100 -0.068 0.000 1.007 79 T CB 1.767 70.589 68.868 -0.078 0.000 1.225 79 T HN -0.002 nan 8.240 nan 0.000 0.515 80 c N 0.530 119.059 118.600 -0.119 0.000 2.419 80 c HA 0.041 4.611 4.570 -0.000 0.000 0.283 80 c C 2.659 176.643 174.090 -0.176 0.000 1.373 80 c CA 1.141 57.371 56.329 -0.165 0.000 1.781 80 c CB -1.364 41.070 42.510 -0.126 0.000 1.886 80 c HN 1.082 nan 8.230 nan 0.000 0.520 81 K N 1.477 121.779 120.400 -0.164 0.000 2.057 81 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 81 K C 1.500 178.014 176.600 -0.143 0.000 1.050 81 K CA 1.800 57.981 56.287 -0.176 0.000 0.935 81 K CB -0.373 32.014 32.500 -0.188 0.000 0.715 81 K HN 0.275 nan 8.250 nan 0.000 0.439 82 D N 0.329 120.658 120.400 -0.118 0.000 2.149 82 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 82 D C 1.762 178.003 176.300 -0.099 0.000 0.990 82 D CA 1.097 55.042 54.000 -0.092 0.000 0.839 82 D CB 0.002 40.763 40.800 -0.065 0.000 0.948 82 D HN 0.231 nan 8.370 nan 0.000 0.460 83 L N -0.196 120.944 121.223 -0.138 0.000 2.179 83 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 83 L C 2.165 178.953 176.870 -0.136 0.000 1.096 83 L CA 0.081 54.837 54.840 -0.140 0.000 0.779 83 L CB -0.088 41.745 42.059 -0.376 0.000 0.922 83 L HN 0.072 nan 8.230 nan 0.000 0.443 84 L N 0.138 121.250 121.223 -0.186 0.000 2.046 84 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 84 L C 1.965 178.700 176.870 -0.226 0.000 1.077 84 L CA 1.907 56.618 54.840 -0.215 0.000 0.747 84 L CB -0.707 41.262 42.059 -0.150 0.000 0.896 84 L HN 0.254 nan 8.230 nan 0.000 0.432 85 D N -0.404 119.907 120.400 -0.149 0.000 2.263 85 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 85 D C 1.871 178.089 176.300 -0.138 0.000 0.971 85 D CA 1.003 54.932 54.000 -0.118 0.000 0.867 85 D CB -0.141 40.610 40.800 -0.082 0.000 0.929 85 D HN 0.454 nan 8.370 nan 0.000 0.492 86 R N -0.547 119.864 120.500 -0.148 0.000 2.334 86 R HA 0.316 4.656 4.340 -0.000 0.000 0.220 86 R C 1.166 177.285 176.300 -0.301 0.000 0.917 86 R CA 0.466 56.477 56.100 -0.148 0.000 1.073 86 R CB 0.666 30.936 30.300 -0.051 0.000 1.056 86 R HN 0.147 nan 8.270 nan 0.000 0.506 87 G N 0.518 109.026 108.800 -0.487 0.000 2.192 87 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 87 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 87 G C -0.462 173.850 174.900 -0.981 0.000 0.999 87 G CA -0.560 44.072 45.100 -0.780 0.000 0.659 87 G HN 0.448 nan 8.290 nan 0.000 0.503 88 H N 0.191 118.925 119.070 -0.559 0.000 2.969 88 H HA 0.521 5.077 4.556 -0.000 0.000 0.269 88 H C 0.841 175.940 175.328 -0.381 0.000 1.223 88 H CA -0.263 55.594 56.048 -0.318 0.000 1.400 88 H CB 0.028 29.676 29.762 -0.190 0.000 1.500 88 H HN 0.252 nan 8.280 nan 0.000 0.486 89 F N 1.295 121.293 119.950 0.081 0.000 2.754 89 F HA 0.113 4.640 4.527 -0.000 0.000 0.297 89 F C 0.309 176.151 175.800 0.071 0.000 1.122 89 F CA -0.214 57.817 58.000 0.051 0.000 1.400 89 F CB 0.340 39.353 39.000 0.022 0.000 1.117 89 F HN 0.310 nan 8.300 nan 0.000 0.587 90 L N -0.020 121.357 121.223 0.256 0.000 2.334 90 L HA 0.309 4.649 4.340 -0.000 0.000 0.277 90 L C 0.513 177.490 176.870 0.179 0.000 1.075 90 L CA -0.071 54.884 54.840 0.192 0.000 0.804 90 L CB 1.274 43.433 42.059 0.167 0.000 1.174 90 L HN -0.152 nan 8.230 nan 0.000 0.438 91 S N 1.099 116.876 115.700 0.128 0.000 2.593 91 S HA 0.807 5.277 4.470 -0.000 0.000 0.269 91 S C 0.217 174.872 174.600 0.092 0.000 1.334 91 S CA 0.050 58.310 58.200 0.101 0.000 1.015 91 S CB 1.156 64.389 63.200 0.055 0.000 0.912 91 S HN 1.017 nan 8.310 nan 0.000 0.541 92 G N 0.128 108.950 108.800 0.037 0.000 2.347 92 G HA2 0.166 4.126 3.960 -0.000 0.000 0.321 92 G HA3 0.166 4.126 3.960 -0.000 0.000 0.321 92 G C -1.949 172.860 174.900 -0.152 0.000 1.412 92 G CA -1.245 43.833 45.100 -0.036 0.000 0.990 92 G HN 0.564 nan 8.290 nan 0.000 0.637 93 W N 0.799 122.021 121.300 -0.130 0.000 2.397 93 W HA 0.578 5.238 4.660 -0.000 0.000 0.327 93 W C 0.591 176.931 176.519 -0.298 0.000 1.421 93 W CA 0.715 57.964 57.345 -0.161 0.000 1.288 93 W CB 0.250 29.606 29.460 -0.173 0.000 1.312 93 W HN 0.612 nan 8.180 nan 0.000 0.559 94 H N -0.280 118.789 119.070 -0.003 0.000 2.930 94 H HA 0.351 4.907 4.556 -0.000 0.000 0.371 94 H C 0.091 175.372 175.328 -0.078 0.000 1.169 94 H CA -0.981 55.016 56.048 -0.086 0.000 1.157 94 H CB 1.608 31.247 29.762 -0.206 0.000 1.789 94 H HN 0.232 nan 8.280 nan 0.000 0.547 95 T N 1.313 115.879 114.554 0.020 0.000 2.910 95 T HA 0.599 4.949 4.350 -0.000 0.000 0.293 95 T C 0.247 174.872 174.700 -0.125 0.000 1.015 95 T CA -0.589 61.465 62.100 -0.077 0.000 1.094 95 T CB 0.158 68.937 68.868 -0.148 0.000 0.968 95 T HN 0.577 nan 8.240 nan 0.000 0.521 96 I N -0.357 120.103 120.570 -0.184 0.000 3.239 96 I HA 0.635 4.805 4.170 -0.000 0.000 0.314 96 I C -1.653 174.292 176.117 -0.287 0.000 1.126 96 I CA -1.948 59.262 61.300 -0.150 0.000 0.973 96 I CB 1.981 39.946 38.000 -0.059 0.000 1.252 96 I HN 0.554 nan 8.210 nan 0.000 0.463 97 Y N 2.790 123.073 120.300 -0.029 0.000 2.402 97 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 97 Y C 0.112 175.995 175.900 -0.029 0.000 0.960 97 Y CA -0.578 57.508 58.100 -0.024 0.000 1.228 97 Y CB 1.196 39.644 38.460 -0.021 0.000 1.120 97 Y HN 0.346 nan 8.280 nan 0.000 0.491 98 L N 5.473 126.736 121.223 0.067 0.000 2.503 98 L HA -0.062 4.278 4.340 -0.000 0.000 0.287 98 L C -1.187 175.712 176.870 0.048 0.000 1.252 98 L CA -1.017 53.841 54.840 0.030 0.000 0.835 98 L CB 0.207 42.268 42.059 0.004 0.000 1.099 98 L HN 0.405 nan 8.230 nan 0.000 0.516 99 P HA -0.229 nan 4.420 nan 0.000 0.217 99 P C 0.717 178.031 177.300 0.024 0.000 1.158 99 P CA 1.626 64.733 63.100 0.011 0.000 0.887 99 P CB -0.095 31.598 31.700 -0.013 0.000 0.792 100 D N -2.133 118.284 120.400 0.028 0.000 2.390 100 D HA -0.098 4.542 4.640 -0.000 0.000 0.235 100 D C 0.230 176.562 176.300 0.053 0.000 1.040 100 D CA 0.027 54.049 54.000 0.037 0.000 0.923 100 D CB -1.491 39.333 40.800 0.040 0.000 0.886 100 D HN 0.131 nan 8.370 nan 0.000 0.532 101 c N -0.574 118.071 118.600 0.075 0.000 4.392 101 c HA -0.210 4.360 4.570 -0.000 0.000 0.280 101 c C 0.692 174.893 174.090 0.185 0.000 1.381 101 c CA 0.237 56.649 56.329 0.138 0.000 1.871 101 c CB -2.731 39.828 42.510 0.081 0.000 1.323 101 c HN 0.669 nan 8.230 nan 0.000 0.772 102 R N 1.325 121.885 120.500 0.100 0.000 2.308 102 R HA 0.430 4.770 4.340 -0.000 0.000 0.305 102 R C -2.585 173.698 176.300 -0.029 0.000 1.053 102 R CA -1.116 55.013 56.100 0.049 0.000 0.957 102 R CB 0.769 31.084 30.300 0.023 0.000 1.022 102 R HN 0.134 nan 8.270 nan 0.000 0.461 103 P HA 0.055 nan 4.420 nan 0.000 0.271 103 P C -1.207 175.981 177.300 -0.188 0.000 1.220 103 P CA -0.055 62.858 63.100 -0.310 0.000 0.768 103 P CB 0.662 32.189 31.700 -0.289 0.000 0.848 104 L N 3.047 124.153 121.223 -0.194 0.000 2.441 104 L HA 0.277 4.617 4.340 -0.000 0.000 0.270 104 L C -0.497 176.321 176.870 -0.087 0.000 0.973 104 L CA -0.400 54.374 54.840 -0.111 0.000 0.842 104 L CB 2.077 44.087 42.059 -0.081 0.000 1.239 104 L HN 0.253 nan 8.230 nan 0.000 0.406 105 T N 4.023 118.555 114.554 -0.037 0.000 2.752 105 T HA 0.341 4.691 4.350 -0.000 0.000 0.295 105 T C 0.104 174.922 174.700 0.196 0.000 0.923 105 T CA -0.089 62.048 62.100 0.063 0.000 1.112 105 T CB 0.580 69.482 68.868 0.057 0.000 0.884 105 T HN 0.449 nan 8.240 nan 0.000 0.525 106 V N 2.589 122.550 119.914 0.079 0.000 3.126 106 V HA 0.789 4.909 4.120 -0.000 0.000 0.314 106 V C -0.736 175.022 176.094 -0.560 0.000 1.138 106 V CA -1.453 60.739 62.300 -0.180 0.000 1.034 106 V CB 1.873 33.598 31.823 -0.164 0.000 1.075 106 V HN 0.545 nan 8.190 nan 0.000 0.442 107 L N 2.741 123.325 121.223 -1.066 0.000 2.259 107 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 107 L C -0.005 176.612 176.870 -0.421 0.000 1.051 107 L CA -0.030 54.142 54.840 -1.114 0.000 0.824 107 L CB -0.235 41.065 42.059 -1.265 0.000 1.206 107 L HN 0.951 nan 8.230 nan 0.000 0.429 108 c N 3.428 121.892 118.600 -0.226 0.000 2.637 108 c HA 0.271 4.841 4.570 -0.000 0.000 0.418 108 c C 0.384 174.443 174.090 -0.052 0.000 1.319 108 c CA -0.637 55.632 56.329 -0.101 0.000 1.949 108 c CB 0.119 42.559 42.510 -0.116 0.000 2.639 108 c HN 0.735 nan 8.230 nan 0.000 0.594 109 D N 2.842 123.255 120.400 0.021 0.000 2.392 109 D HA 0.288 4.928 4.640 -0.000 0.000 0.228 109 D C 0.206 176.581 176.300 0.125 0.000 1.074 109 D CA -0.376 53.664 54.000 0.067 0.000 0.838 109 D CB 0.892 41.735 40.800 0.072 0.000 1.067 109 D HN 0.325 nan 8.370 nan 0.000 0.511 110 M N 2.561 122.218 119.600 0.093 0.000 2.371 110 M HA 0.110 4.590 4.480 -0.000 0.000 0.246 110 M C 0.705 177.078 176.300 0.122 0.000 1.103 110 M CA -0.011 55.345 55.300 0.093 0.000 1.010 110 M CB 0.051 32.709 32.600 0.097 0.000 1.457 110 M HN 0.362 nan 8.290 nan 0.000 0.486 111 D N -0.417 120.054 120.400 0.118 0.000 3.154 111 D HA 0.077 4.716 4.640 -0.000 0.000 0.278 111 D C -0.095 176.260 176.300 0.092 0.000 1.460 111 D CA 0.761 54.815 54.000 0.091 0.000 1.114 111 D CB 0.227 41.063 40.800 0.060 0.000 1.151 111 D HN -0.005 nan 8.370 nan 0.000 0.376 112 T N 1.934 116.527 114.554 0.066 0.000 2.777 112 T HA -0.093 4.257 4.350 -0.000 0.000 0.273 112 T C -0.270 174.518 174.700 0.146 0.000 1.016 112 T CA 1.165 63.274 62.100 0.015 0.000 1.156 112 T CB -0.249 68.536 68.868 -0.138 0.000 1.019 112 T HN 0.312 nan 8.240 nan 0.000 0.503 113 D N 2.622 123.047 120.400 0.042 0.000 2.704 113 D HA -0.188 4.452 4.640 -0.000 0.000 0.232 113 D C 1.090 177.516 176.300 0.211 0.000 1.183 113 D CA 2.125 56.183 54.000 0.097 0.000 0.647 113 D CB -1.249 39.628 40.800 0.127 0.000 1.013 113 D HN 1.132 nan 8.370 nan 0.000 0.415 114 G N -1.239 107.629 108.800 0.114 0.000 2.159 114 G HA2 0.101 4.061 3.960 -0.000 0.000 0.256 114 G HA3 0.101 4.061 3.960 -0.000 0.000 0.256 114 G C 1.307 176.243 174.900 0.060 0.000 0.977 114 G CA 0.617 45.756 45.100 0.065 0.000 0.652 114 G HN 1.798 nan 8.290 nan 0.000 0.531 115 G N -1.008 107.880 108.800 0.146 0.000 2.806 115 G HA2 0.426 4.386 3.960 -0.000 0.000 0.236 115 G HA3 0.426 4.386 3.960 -0.000 0.000 0.236 115 G C 1.643 176.472 174.900 -0.119 0.000 1.387 115 G CA 1.308 46.476 45.100 0.114 0.000 0.884 115 G HN 2.573 nan 8.290 nan 0.000 0.560 116 G N -2.594 106.140 108.800 -0.110 0.000 2.149 116 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.235 116 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.235 116 G C 0.147 174.862 174.900 -0.309 0.000 1.018 116 G CA 0.956 45.910 45.100 -0.243 0.000 0.728 116 G HN 1.599 nan 8.290 nan 0.000 0.508 117 W N 0.191 121.447 121.300 -0.073 0.000 2.469 117 W HA 0.624 5.284 4.660 -0.000 0.000 0.320 117 W C 0.495 176.963 176.519 -0.085 0.000 1.086 117 W CA -0.749 56.556 57.345 -0.068 0.000 1.211 117 W CB 1.174 30.593 29.460 -0.069 0.000 1.298 117 W HN 0.056 nan 8.180 nan 0.000 0.525 118 T N 2.983 117.637 114.554 0.166 0.000 2.739 118 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 118 T C 0.002 174.771 174.700 0.114 0.000 0.929 118 T CA -0.522 61.624 62.100 0.076 0.000 1.014 118 T CB 0.049 68.947 68.868 0.051 0.000 0.914 118 T HN 0.127 nan 8.240 nan 0.000 0.509 119 V N 5.820 125.746 119.914 0.021 0.000 2.508 119 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 119 V C 0.734 176.912 176.094 0.140 0.000 1.041 119 V CA -0.004 62.284 62.300 -0.019 0.000 1.016 119 V CB -0.298 31.504 31.823 -0.036 0.000 0.984 119 V HN 0.962 nan 8.190 nan 0.000 0.478 120 F N 1.286 121.207 119.950 -0.047 0.000 2.682 120 F HA 0.515 5.041 4.527 -0.000 0.000 0.308 120 F C 0.470 176.109 175.800 -0.268 0.000 1.093 120 F CA -0.270 57.673 58.000 -0.094 0.000 1.244 120 F CB 0.331 39.127 39.000 -0.341 0.000 1.052 120 F HN 0.437 nan 8.300 nan 0.000 0.573 121 Q N 1.713 121.130 119.800 -0.638 0.000 2.309 121 Q HA 0.498 4.838 4.340 -0.000 0.000 0.273 121 Q C -1.699 173.882 176.000 -0.699 0.000 1.040 121 Q CA -0.620 54.852 55.803 -0.551 0.000 0.834 121 Q CB 3.024 31.691 28.738 -0.118 0.000 1.345 121 Q HN 0.490 nan 8.270 nan 0.000 0.414 122 R N 2.141 122.182 120.500 -0.765 0.000 2.564 122 R HA 0.525 4.865 4.340 -0.000 0.000 0.284 122 R C -1.293 174.844 176.300 -0.270 0.000 1.031 122 R CA -0.606 55.201 56.100 -0.488 0.000 0.904 122 R CB 1.355 31.383 30.300 -0.454 0.000 1.199 122 R HN 0.485 nan 8.270 nan 0.000 0.443 123 R N 2.513 122.891 120.500 -0.202 0.000 2.740 123 R HA 0.509 4.849 4.340 -0.000 0.000 0.282 123 R C -0.473 175.807 176.300 -0.034 0.000 0.969 123 R CA -0.732 55.286 56.100 -0.137 0.000 0.918 123 R CB 1.957 32.167 30.300 -0.149 0.000 1.175 123 R HN 0.465 nan 8.270 nan 0.000 0.464 124 V N 0.760 120.666 119.914 -0.013 0.000 3.605 124 V HA -0.023 4.097 4.120 -0.000 0.000 0.262 124 V C -0.625 175.452 176.094 -0.029 0.000 1.741 124 V CA 1.000 63.307 62.300 0.013 0.000 1.097 124 V CB 0.578 32.388 31.823 -0.022 0.000 0.934 124 V HN 0.883 nan 8.190 nan 0.000 0.373 125 D N -1.475 118.713 120.400 -0.354 0.000 2.412 125 D HA 0.277 4.917 4.640 -0.000 0.000 0.326 125 D C 1.341 177.158 176.300 -0.806 0.000 1.209 125 D CA 0.984 54.777 54.000 -0.345 0.000 0.876 125 D CB 0.499 41.233 40.800 -0.111 0.000 1.344 125 D HN 0.814 nan 8.370 nan 0.000 0.503 126 G N 0.682 108.654 108.800 -1.379 0.000 2.175 126 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 126 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 126 G C 1.077 175.828 174.900 -0.248 0.000 0.982 126 G CA 0.802 45.297 45.100 -1.009 0.000 0.641 126 G HN 0.920 nan 8.290 nan 0.000 0.527 127 S N -1.278 114.326 115.700 -0.159 0.000 2.607 127 S HA 0.517 4.987 4.470 -0.000 0.000 0.224 127 S C 0.638 175.286 174.600 0.080 0.000 0.969 127 S CA 0.721 58.913 58.200 -0.014 0.000 0.927 127 S CB 0.682 63.876 63.200 -0.011 0.000 0.772 127 S HN 0.983 nan 8.310 nan 0.000 0.533 128 V N 1.667 121.695 119.914 0.190 0.000 2.638 128 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 128 V C -1.008 175.291 176.094 0.341 0.000 1.052 128 V CA -0.962 61.478 62.300 0.232 0.000 0.885 128 V CB 1.889 33.860 31.823 0.247 0.000 0.999 128 V HN 0.272 nan 8.190 nan 0.000 0.424 129 D N 2.353 122.853 120.400 0.167 0.000 2.351 129 D HA 0.289 4.929 4.640 -0.000 0.000 0.251 129 D C 0.232 176.600 176.300 0.113 0.000 1.137 129 D CA 0.252 54.374 54.000 0.202 0.000 0.879 129 D CB 0.825 41.682 40.800 0.095 0.000 1.181 129 D HN 0.360 nan 8.370 nan 0.000 0.448 130 F N 1.984 122.077 119.950 0.239 0.000 2.746 130 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 130 F C 0.429 176.445 175.800 0.359 0.000 1.113 130 F CA -0.302 57.928 58.000 0.384 0.000 1.367 130 F CB -0.117 39.165 39.000 0.470 0.000 1.111 130 F HN 0.432 nan 8.300 nan 0.000 0.590 131 Y N 2.557 122.995 120.300 0.230 0.000 2.568 131 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 131 Y C 0.048 175.990 175.900 0.070 0.000 1.245 131 Y CA -0.776 57.423 58.100 0.164 0.000 1.667 131 Y CB -0.779 37.750 38.460 0.116 0.000 1.568 131 Y HN -0.098 nan 8.280 nan 0.000 0.471 132 R N 1.901 122.403 120.500 0.003 0.000 2.855 132 R HA 0.322 4.662 4.340 -0.000 0.000 0.266 132 R C -0.981 175.328 176.300 0.014 0.000 1.034 132 R CA -0.769 55.232 56.100 -0.164 0.000 0.944 132 R CB 1.004 30.977 30.300 -0.544 0.000 1.219 132 R HN 0.590 nan 8.270 nan 0.000 0.474 133 D N -0.783 119.604 120.400 -0.022 0.000 2.387 133 D HA -0.051 4.589 4.640 -0.000 0.000 0.251 133 D C 0.776 177.222 176.300 0.244 0.000 1.141 133 D CA -0.572 53.485 54.000 0.095 0.000 0.987 133 D CB 0.355 41.184 40.800 0.048 0.000 1.116 133 D HN 0.488 nan 8.370 nan 0.000 0.491 134 W N 0.933 122.310 121.300 0.129 0.000 2.304 134 W HA -0.358 4.302 4.660 -0.000 0.000 0.315 134 W C 1.778 178.414 176.519 0.195 0.000 1.233 134 W CA 2.521 59.980 57.345 0.190 0.000 1.261 134 W CB -0.521 29.034 29.460 0.158 0.000 1.150 134 W HN 0.585 nan 8.180 nan 0.000 0.494 135 A N 0.666 123.651 122.820 0.275 0.000 1.849 135 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 135 A C 1.906 179.532 177.584 0.069 0.000 1.202 135 A CA 3.333 55.467 52.037 0.162 0.000 0.629 135 A CB -1.496 17.587 19.000 0.138 0.000 0.834 135 A HN 0.341 nan 8.150 nan 0.000 0.447 136 T N -1.658 112.926 114.554 0.051 0.000 2.803 136 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 136 T C 1.702 176.443 174.700 0.070 0.000 1.052 136 T CA 1.814 63.920 62.100 0.011 0.000 1.136 136 T CB -0.423 68.348 68.868 -0.161 0.000 0.864 136 T HN 0.519 nan 8.240 nan 0.000 0.467 137 Y N 1.197 121.500 120.300 0.005 0.000 2.337 137 Y HA 0.105 4.655 4.550 -0.000 0.000 0.293 137 Y C 2.488 178.313 175.900 -0.126 0.000 1.123 137 Y CA 0.633 58.713 58.100 -0.034 0.000 1.201 137 Y CB -0.065 38.248 38.460 -0.245 0.000 1.011 137 Y HN 0.035 nan 8.280 nan 0.000 0.545 138 K N 0.882 121.183 120.400 -0.165 0.000 1.977 138 K HA -0.321 3.999 4.320 -0.000 0.000 0.218 138 K C 1.995 178.576 176.600 -0.031 0.000 1.051 138 K CA 2.543 58.715 56.287 -0.191 0.000 0.953 138 K CB -0.272 32.176 32.500 -0.088 0.000 0.727 138 K HN 0.542 nan 8.250 nan 0.000 0.445 139 Q N -0.654 119.165 119.800 0.033 0.000 2.137 139 Q HA 0.137 4.477 4.340 -0.000 0.000 0.198 139 Q C 0.601 176.633 176.000 0.055 0.000 0.960 139 Q CA 0.734 56.563 55.803 0.044 0.000 0.847 139 Q CB 0.160 28.928 28.738 0.050 0.000 0.915 139 Q HN 0.421 nan 8.270 nan 0.000 0.448 140 G N 0.693 109.564 108.800 0.118 0.000 2.539 140 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 140 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 140 G C -0.828 174.170 174.900 0.164 0.000 1.258 140 G CA -0.524 44.656 45.100 0.134 0.000 0.846 140 G HN 0.594 nan 8.290 nan 0.000 0.647 141 F N -1.185 118.754 119.950 -0.018 0.000 2.779 141 F HA 0.938 5.465 4.527 -0.000 0.000 0.316 141 F C 0.618 176.398 175.800 -0.032 0.000 1.164 141 F CA 0.003 57.952 58.000 -0.085 0.000 0.924 141 F CB 1.125 39.998 39.000 -0.211 0.000 1.348 141 F HN 2.526 nan 8.300 nan 0.000 0.467 142 G N 0.581 109.440 108.800 0.098 0.000 2.466 142 G HA2 0.420 4.380 3.960 -0.000 0.000 0.316 142 G HA3 0.420 4.380 3.960 -0.000 0.000 0.316 142 G C -1.404 173.537 174.900 0.069 0.000 1.270 142 G CA -0.398 44.740 45.100 0.064 0.000 0.982 142 G HN 1.798 nan 8.290 nan 0.000 0.506 143 S N -1.536 114.226 115.700 0.105 0.000 2.570 143 S HA 0.667 5.137 4.470 -0.000 0.000 0.286 143 S C 1.101 175.699 174.600 -0.003 0.000 1.099 143 S CA -0.081 58.116 58.200 -0.005 0.000 0.913 143 S CB 1.847 65.047 63.200 0.000 0.000 1.085 143 S HN 0.790 nan 8.310 nan 0.000 0.480 144 R N 1.679 121.976 120.500 -0.339 0.000 2.316 144 R HA 0.106 4.446 4.340 -0.000 0.000 0.202 144 R C 0.848 177.113 176.300 -0.058 0.000 1.029 144 R CA 0.735 56.485 56.100 -0.583 0.000 1.018 144 R CB -0.314 29.027 30.300 -1.598 0.000 0.888 144 R HN 0.516 nan 8.270 nan 0.000 0.471 145 L N -1.539 119.671 121.223 -0.022 0.000 2.477 145 L HA 0.162 4.502 4.340 -0.000 0.000 0.220 145 L C 1.438 178.383 176.870 0.126 0.000 1.106 145 L CA 0.814 55.681 54.840 0.044 0.000 0.851 145 L CB 0.579 42.634 42.059 -0.006 0.000 0.994 145 L HN 0.204 nan 8.230 nan 0.000 0.462 146 G N -1.928 106.978 108.800 0.177 0.000 2.830 146 G HA2 0.222 4.182 3.960 -0.000 0.000 0.177 146 G HA3 0.222 4.182 3.960 -0.000 0.000 0.177 146 G C -0.600 174.452 174.900 0.253 0.000 1.649 146 G CA -0.318 44.891 45.100 0.180 0.000 0.867 146 G HN 0.072 nan 8.290 nan 0.000 0.780 147 E N 0.212 120.546 120.200 0.224 0.000 2.191 147 E HA 0.579 4.929 4.350 -0.000 0.000 0.278 147 E C -1.396 175.385 176.600 0.301 0.000 0.972 147 E CA -0.579 55.955 56.400 0.223 0.000 0.804 147 E CB 1.981 31.872 29.700 0.318 0.000 1.110 147 E HN 0.404 nan 8.360 nan 0.000 0.394 148 F N -0.351 119.730 119.950 0.219 0.000 2.668 148 F HA 0.521 5.048 4.527 -0.000 0.000 0.309 148 F C -1.754 174.035 175.800 -0.018 0.000 1.117 148 F CA -1.213 56.767 58.000 -0.033 0.000 0.951 148 F CB 1.155 40.176 39.000 0.036 0.000 1.323 148 F HN 0.475 nan 8.300 nan 0.000 0.451 149 W N 6.110 127.113 121.300 -0.496 0.000 2.532 149 W HA 0.353 5.013 4.660 -0.000 0.000 0.321 149 W C -0.479 176.058 176.519 0.030 0.000 1.037 149 W CA -0.934 56.255 57.345 -0.261 0.000 1.220 149 W CB 2.066 31.149 29.460 -0.628 0.000 1.361 149 W HN 0.810 nan 8.180 nan 0.000 0.468 150 L N 5.730 126.886 121.223 -0.113 0.000 2.610 150 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 150 L C 0.650 177.414 176.870 -0.176 0.000 1.149 150 L CA 1.909 56.727 54.840 -0.037 0.000 0.872 150 L CB -1.062 41.007 42.059 0.016 0.000 0.992 150 L HN 0.764 nan 8.230 nan 0.000 0.447 151 G N 0.504 109.130 108.800 -0.291 0.000 3.039 151 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 151 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 151 G C 0.314 175.121 174.900 -0.155 0.000 1.066 151 G CA -0.113 44.950 45.100 -0.062 0.000 0.774 151 G HN 0.261 nan 8.290 nan 0.000 0.591 152 N N 0.942 119.594 118.700 -0.081 0.000 2.149 152 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 152 N C 1.686 177.034 175.510 -0.270 0.000 1.019 152 N CA 1.614 54.437 53.050 -0.379 0.000 0.857 152 N CB -0.099 37.746 38.487 -1.069 0.000 0.997 152 N HN 0.668 nan 8.380 nan 0.000 0.426 153 D N 0.924 121.265 120.400 -0.098 0.000 2.104 153 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 153 D C 1.568 177.916 176.300 0.080 0.000 0.994 153 D CA 0.826 54.894 54.000 0.113 0.000 0.830 153 D CB -0.437 40.435 40.800 0.121 0.000 0.959 153 D HN 0.179 nan 8.370 nan 0.000 0.452 154 N N 0.446 119.138 118.700 -0.014 0.000 2.104 154 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 154 N C 2.038 177.493 175.510 -0.093 0.000 1.024 154 N CA 0.498 53.517 53.050 -0.050 0.000 0.853 154 N CB -0.258 38.181 38.487 -0.081 0.000 1.008 154 N HN 0.306 nan 8.380 nan 0.000 0.424 155 I N 0.379 120.863 120.570 -0.143 0.000 2.252 155 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 155 I C 2.421 178.489 176.117 -0.081 0.000 1.102 155 I CA 0.984 62.161 61.300 -0.205 0.000 1.385 155 I CB -0.562 37.227 38.000 -0.351 0.000 1.064 155 I HN 0.333 nan 8.210 nan 0.000 0.414 156 H N 2.017 121.072 119.070 -0.025 0.000 2.319 156 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 156 H C 2.128 177.464 175.328 0.013 0.000 1.097 156 H CA 2.009 58.085 56.048 0.046 0.000 1.285 156 H CB 0.193 30.050 29.762 0.159 0.000 1.368 156 H HN 0.334 nan 8.280 nan 0.000 0.495 157 A N 0.925 123.572 122.820 -0.289 0.000 2.015 157 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 157 A C 2.648 180.112 177.584 -0.200 0.000 1.163 157 A CA 1.009 52.871 52.037 -0.292 0.000 0.646 157 A CB -0.568 18.381 19.000 -0.085 0.000 0.806 157 A HN 0.429 nan 8.150 nan 0.000 0.448 158 L N -0.250 120.881 121.223 -0.152 0.000 2.395 158 L HA -0.048 4.292 4.340 -0.000 0.000 0.218 158 L C 2.350 179.161 176.870 -0.098 0.000 1.130 158 L CA 1.564 56.340 54.840 -0.107 0.000 0.826 158 L CB -0.254 41.752 42.059 -0.089 0.000 0.941 158 L HN 0.558 nan 8.230 nan 0.000 0.451 159 T N -4.862 109.611 114.554 -0.135 0.000 2.969 159 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 159 T C 1.936 176.570 174.700 -0.110 0.000 1.021 159 T CA 0.372 62.425 62.100 -0.080 0.000 1.003 159 T CB 0.106 68.963 68.868 -0.019 0.000 1.040 159 T HN 0.121 nan 8.240 nan 0.000 0.492 160 A N 1.661 124.345 122.820 -0.226 0.000 1.884 160 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 160 A C 1.510 179.057 177.584 -0.061 0.000 1.197 160 A CA 1.252 53.186 52.037 -0.171 0.000 0.637 160 A CB -0.721 18.094 19.000 -0.309 0.000 0.827 160 A HN 0.634 nan 8.150 nan 0.000 0.450 161 Q N -2.209 117.552 119.800 -0.064 0.000 2.256 161 Q HA 0.450 4.790 4.340 -0.000 0.000 0.232 161 Q C 0.737 176.722 176.000 -0.025 0.000 0.965 161 Q CA 0.277 56.061 55.803 -0.032 0.000 0.908 161 Q CB 0.801 29.521 28.738 -0.030 0.000 1.209 161 Q HN 1.025 nan 8.270 nan 0.000 0.489 162 G N 0.447 109.238 108.800 -0.014 0.000 2.806 162 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 162 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 162 G C -0.419 174.482 174.900 0.001 0.000 1.387 162 G CA -0.166 44.929 45.100 -0.009 0.000 0.884 162 G HN 0.791 nan 8.290 nan 0.000 0.560 163 T N -2.253 112.305 114.554 0.006 0.000 2.832 163 T HA 0.626 4.976 4.350 -0.000 0.000 0.313 163 T C 0.121 174.842 174.700 0.035 0.000 1.035 163 T CA 0.233 62.348 62.100 0.026 0.000 0.950 163 T CB 1.324 70.208 68.868 0.028 0.000 0.984 163 T HN 0.926 nan 8.240 nan 0.000 0.486 164 S N 3.882 119.621 115.700 0.065 0.000 2.399 164 S HA 0.164 4.634 4.470 -0.000 0.000 0.301 164 S C 0.450 175.156 174.600 0.176 0.000 1.093 164 S CA -0.670 57.591 58.200 0.102 0.000 1.077 164 S CB 0.104 63.378 63.200 0.123 0.000 0.980 164 S HN 0.723 nan 8.310 nan 0.000 0.494 165 E N 1.937 122.237 120.200 0.167 0.000 2.529 165 E HA -0.029 4.321 4.350 -0.000 0.000 0.259 165 E C -0.323 176.506 176.600 0.382 0.000 0.966 165 E CA 0.013 56.576 56.400 0.271 0.000 0.937 165 E CB 0.387 30.252 29.700 0.276 0.000 0.923 165 E HN 0.321 nan 8.360 nan 0.000 0.468 166 L N 3.567 125.018 121.223 0.379 0.000 2.307 166 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 166 L C -0.495 176.541 176.870 0.277 0.000 1.051 166 L CA -0.047 54.962 54.840 0.282 0.000 0.804 166 L CB 1.080 43.267 42.059 0.213 0.000 1.197 166 L HN 0.452 nan 8.230 nan 0.000 0.431 167 R N 2.043 122.571 120.500 0.047 0.000 2.673 167 R HA 0.739 5.079 4.340 -0.000 0.000 0.281 167 R C -1.482 174.664 176.300 -0.257 0.000 0.991 167 R CA -0.351 55.626 56.100 -0.204 0.000 0.896 167 R CB 2.023 31.793 30.300 -0.884 0.000 1.201 167 R HN 0.734 nan 8.270 nan 0.000 0.457 168 T N 2.627 117.051 114.554 -0.218 0.000 2.881 168 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 168 T C -1.540 172.952 174.700 -0.346 0.000 1.000 168 T CA -0.745 61.171 62.100 -0.307 0.000 0.978 168 T CB 1.265 69.949 68.868 -0.307 0.000 0.997 168 T HN 0.479 nan 8.240 nan 0.000 0.443 169 D N 2.534 122.701 120.400 -0.387 0.000 2.252 169 D HA 0.680 5.320 4.640 -0.000 0.000 0.245 169 D C -0.561 175.462 176.300 -0.463 0.000 1.009 169 D CA -0.353 53.435 54.000 -0.352 0.000 0.870 169 D CB 2.178 42.792 40.800 -0.311 0.000 1.251 169 D HN 0.304 nan 8.370 nan 0.000 0.460 170 L N 0.103 121.021 121.223 -0.507 0.000 2.393 170 L HA 0.753 5.093 4.340 -0.000 0.000 0.260 170 L C -0.782 175.755 176.870 -0.555 0.000 1.002 170 L CA -1.025 53.381 54.840 -0.724 0.000 0.818 170 L CB 2.408 43.692 42.059 -1.291 0.000 1.369 170 L HN -0.013 nan 8.230 nan 0.000 0.412 171 V N -0.048 119.580 119.914 -0.477 0.000 2.891 171 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 171 V C -1.195 174.874 176.094 -0.041 0.000 1.171 171 V CA -0.727 61.357 62.300 -0.360 0.000 0.943 171 V CB 2.251 33.619 31.823 -0.760 0.000 1.037 171 V HN 0.947 nan 8.190 nan 0.000 0.427 172 D N 2.014 122.482 120.400 0.115 0.000 2.529 172 D HA 0.424 5.064 4.640 -0.000 0.000 0.273 172 D C 0.378 176.673 176.300 -0.010 0.000 1.197 172 D CA -0.524 53.588 54.000 0.186 0.000 1.070 172 D CB 0.636 41.635 40.800 0.332 0.000 1.134 172 D HN 0.272 nan 8.370 nan 0.000 0.590 173 F N -1.072 118.998 119.950 0.201 0.000 2.811 173 F HA 0.166 4.693 4.527 -0.000 0.000 0.301 173 F C 1.547 177.417 175.800 0.116 0.000 1.151 173 F CA 0.149 58.222 58.000 0.122 0.000 1.412 173 F CB -0.134 38.912 39.000 0.076 0.000 1.113 173 F HN 0.264 nan 8.300 nan 0.000 0.579 174 E N 0.014 120.371 120.200 0.262 0.000 2.496 174 E HA 0.014 4.364 4.350 -0.000 0.000 0.200 174 E C -0.422 176.266 176.600 0.147 0.000 1.016 174 E CA 0.118 56.623 56.400 0.175 0.000 0.962 174 E CB -0.041 29.741 29.700 0.136 0.000 1.071 174 E HN 0.153 nan 8.360 nan 0.000 0.457 175 D N 1.398 121.892 120.400 0.157 0.000 2.835 175 D HA -0.155 4.485 4.640 -0.000 0.000 0.230 175 D C -0.619 175.867 176.300 0.309 0.000 1.130 175 D CA 0.446 54.570 54.000 0.207 0.000 0.738 175 D CB -1.157 39.752 40.800 0.182 0.000 1.090 175 D HN 0.142 nan 8.370 nan 0.000 0.433 176 N N 1.061 119.913 118.700 0.253 0.000 2.469 176 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 176 N C -1.197 174.495 175.510 0.303 0.000 0.970 176 N CA -0.221 52.989 53.050 0.266 0.000 0.940 176 N CB 0.401 38.975 38.487 0.144 0.000 1.128 176 N HN -0.047 nan 8.380 nan 0.000 0.503 177 Y N 1.586 121.894 120.300 0.014 0.000 2.323 177 Y HA 0.368 4.918 4.550 -0.000 0.000 0.331 177 Y C 0.468 176.370 175.900 0.004 0.000 1.092 177 Y CA -0.593 57.498 58.100 -0.013 0.000 1.150 177 Y CB 1.120 39.565 38.460 -0.024 0.000 1.200 177 Y HN 0.294 nan 8.280 nan 0.000 0.472 178 Q N 4.180 124.018 119.800 0.065 0.000 2.359 178 Q HA 0.544 4.884 4.340 -0.000 0.000 0.274 178 Q C -1.159 174.829 176.000 -0.020 0.000 1.074 178 Q CA -0.869 54.952 55.803 0.030 0.000 0.810 178 Q CB 2.901 31.612 28.738 -0.044 0.000 1.342 178 Q HN 0.660 nan 8.270 nan 0.000 0.427 179 F N -0.980 118.877 119.950 -0.154 0.000 2.629 179 F HA 0.957 5.484 4.527 -0.000 0.000 0.386 179 F C -0.339 175.368 175.800 -0.155 0.000 1.135 179 F CA -1.224 56.650 58.000 -0.211 0.000 1.116 179 F CB 1.331 40.219 39.000 -0.186 0.000 1.426 179 F HN 0.513 nan 8.300 nan 0.000 0.501 180 A N 1.209 123.999 122.820 -0.051 0.000 3.346 180 A HA 0.279 4.599 4.320 -0.000 0.000 0.222 180 A C -0.594 177.017 177.584 0.046 0.000 1.138 180 A CA -0.700 51.326 52.037 -0.018 0.000 1.074 180 A CB -0.584 18.475 19.000 0.098 0.000 1.347 180 A HN 0.700 nan 8.150 nan 0.000 0.751 181 K N -0.037 120.321 120.400 -0.071 0.000 2.336 181 K HA 0.463 4.782 4.320 -0.000 0.000 0.262 181 K C -1.081 175.366 176.600 -0.254 0.000 0.992 181 K CA 0.754 57.030 56.287 -0.018 0.000 0.927 181 K CB 0.318 32.862 32.500 0.074 0.000 0.956 181 K HN 0.486 nan 8.250 nan 0.000 0.495 182 Y N -0.178 120.166 120.300 0.074 0.000 2.544 182 Y HA 0.193 4.743 4.550 -0.000 0.000 0.342 182 Y C 0.473 176.452 175.900 0.131 0.000 1.062 182 Y CA -0.953 57.218 58.100 0.117 0.000 1.023 182 Y CB 1.538 40.131 38.460 0.221 0.000 1.308 182 Y HN 0.491 nan 8.280 nan 0.000 0.457 183 R N 1.148 121.805 120.500 0.262 0.000 2.127 183 R HA -0.019 4.321 4.340 -0.000 0.000 0.238 183 R C -0.082 176.335 176.300 0.194 0.000 1.134 183 R CA 1.396 57.605 56.100 0.182 0.000 0.975 183 R CB -0.040 30.344 30.300 0.140 0.000 0.865 183 R HN 0.627 nan 8.270 nan 0.000 0.447 184 S N -2.822 113.025 115.700 0.244 0.000 2.595 184 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 184 S C -1.558 173.182 174.600 0.234 0.000 1.145 184 S CA -1.070 57.253 58.200 0.205 0.000 0.825 184 S CB 0.545 63.816 63.200 0.117 0.000 1.107 184 S HN 0.059 nan 8.310 nan 0.000 0.461 185 F N 1.363 121.323 119.950 0.017 0.000 2.613 185 F HA 0.863 5.390 4.527 -0.000 0.000 0.310 185 F C -0.995 174.751 175.800 -0.090 0.000 1.085 185 F CA -0.301 57.664 58.000 -0.059 0.000 0.945 185 F CB 1.861 40.843 39.000 -0.029 0.000 1.298 185 F HN 1.083 nan 8.300 nan 0.000 0.455 186 K N 3.523 123.259 120.400 -1.107 0.000 2.636 186 K HA 0.578 4.898 4.320 -0.000 0.000 0.268 186 K C -2.307 173.918 176.600 -0.625 0.000 0.958 186 K CA -0.748 55.170 56.287 -0.615 0.000 0.875 186 K CB 1.698 34.049 32.500 -0.249 0.000 1.382 186 K HN 0.617 nan 8.250 nan 0.000 0.405 187 V N 1.521 121.277 119.914 -0.264 0.000 2.398 187 V HA 0.781 4.901 4.120 -0.000 0.000 0.282 187 V C 0.490 176.712 176.094 0.215 0.000 1.014 187 V CA -0.536 61.756 62.300 -0.014 0.000 0.838 187 V CB 0.660 32.572 31.823 0.149 0.000 1.018 187 V HN 0.939 nan 8.190 nan 0.000 0.432 188 A N 4.418 127.320 122.820 0.137 0.000 2.363 188 A HA 0.353 4.673 4.320 -0.000 0.000 0.291 188 A C 0.617 178.174 177.584 -0.044 0.000 1.210 188 A CA 1.069 53.157 52.037 0.084 0.000 0.892 188 A CB -0.140 18.854 19.000 -0.009 0.000 1.121 188 A HN 1.187 nan 8.150 nan 0.000 0.522 189 D N -2.114 118.041 120.400 -0.410 0.000 2.496 189 D HA 0.247 4.887 4.640 -0.000 0.000 0.283 189 D C 0.908 176.862 176.300 -0.575 0.000 1.214 189 D CA 0.208 53.921 54.000 -0.478 0.000 1.089 189 D CB 0.032 40.471 40.800 -0.601 0.000 1.141 189 D HN 0.599 nan 8.370 nan 0.000 0.580 190 E N -0.940 118.949 120.200 -0.517 0.000 2.107 190 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 190 E C 1.998 178.439 176.600 -0.265 0.000 0.982 190 E CA 0.844 56.880 56.400 -0.607 0.000 0.809 190 E CB -0.249 29.425 29.700 -0.044 0.000 0.756 190 E HN 0.478 nan 8.360 nan 0.000 0.459 191 A N 1.934 124.652 122.820 -0.170 0.000 1.842 191 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 191 A C 1.723 179.247 177.584 -0.100 0.000 1.206 191 A CA 1.898 53.873 52.037 -0.103 0.000 0.630 191 A CB -0.808 18.145 19.000 -0.078 0.000 0.839 191 A HN 0.396 nan 8.150 nan 0.000 0.447 192 E N -0.413 119.723 120.200 -0.106 0.000 2.495 192 E HA 0.021 4.371 4.350 -0.000 0.000 0.204 192 E C -0.086 176.487 176.600 -0.045 0.000 1.163 192 E CA 0.543 56.904 56.400 -0.065 0.000 0.922 192 E CB -0.281 29.385 29.700 -0.056 0.000 0.918 192 E HN 0.480 nan 8.360 nan 0.000 0.537 193 K N -0.455 119.884 120.400 -0.101 0.000 3.129 193 K HA -0.245 4.075 4.320 -0.000 0.000 0.273 193 K C -1.075 175.632 176.600 0.178 0.000 1.123 193 K CA 0.509 56.807 56.287 0.018 0.000 0.800 193 K CB -2.177 30.394 32.500 0.119 0.000 1.238 193 K HN 0.395 nan 8.250 nan 0.000 0.492 194 Y N -2.255 118.226 120.300 0.300 0.000 3.168 194 Y HA -0.339 4.211 4.550 -0.000 0.000 0.207 194 Y C 0.652 176.799 175.900 0.411 0.000 1.280 194 Y CA 0.717 59.000 58.100 0.305 0.000 1.235 194 Y CB -1.959 36.656 38.460 0.258 0.000 1.370 194 Y HN 0.389 nan 8.280 nan 0.000 0.537 195 N N 1.321 120.204 118.700 0.306 0.000 2.452 195 N HA 0.171 4.911 4.740 -0.000 0.000 0.266 195 N C 0.103 175.604 175.510 -0.016 0.000 1.175 195 N CA -0.461 52.712 53.050 0.206 0.000 0.945 195 N CB 0.488 39.030 38.487 0.092 0.000 1.063 195 N HN 0.332 nan 8.380 nan 0.000 0.472 196 L N 4.861 125.932 121.223 -0.253 0.000 2.559 196 L HA -0.001 4.339 4.340 -0.000 0.000 0.282 196 L C -0.717 175.917 176.870 -0.394 0.000 1.232 196 L CA 0.501 54.935 54.840 -0.677 0.000 0.885 196 L CB 0.585 42.052 42.059 -0.986 0.000 1.131 196 L HN 0.252 nan 8.230 nan 0.000 0.498 197 V N 6.863 126.507 119.914 -0.451 0.000 2.327 197 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 197 V C -0.291 175.620 176.094 -0.305 0.000 1.019 197 V CA -0.642 61.492 62.300 -0.277 0.000 0.814 197 V CB 0.752 32.463 31.823 -0.187 0.000 1.040 197 V HN 0.734 nan 8.190 nan 0.000 0.440 198 L N 3.208 124.290 121.223 -0.235 0.000 2.317 198 L HA 1.028 5.368 4.340 -0.000 0.000 0.281 198 L C 0.692 177.568 176.870 0.010 0.000 1.024 198 L CA 0.365 55.123 54.840 -0.137 0.000 0.810 198 L CB 1.678 43.625 42.059 -0.186 0.000 1.240 198 L HN 0.486 nan 8.230 nan 0.000 0.427 199 G N 2.388 111.243 108.800 0.092 0.000 2.735 199 G HA2 0.522 4.482 3.960 -0.000 0.000 0.192 199 G HA3 0.522 4.482 3.960 -0.000 0.000 0.192 199 G C -0.443 174.615 174.900 0.263 0.000 1.547 199 G CA -0.355 44.833 45.100 0.146 0.000 1.080 199 G HN 1.033 nan 8.290 nan 0.000 0.569 200 A N -0.699 122.269 122.820 0.247 0.000 2.354 200 A HA 0.492 4.812 4.320 -0.000 0.000 0.281 200 A C -0.225 177.531 177.584 0.286 0.000 1.174 200 A CA -0.549 51.640 52.037 0.252 0.000 0.828 200 A CB -0.306 18.784 19.000 0.151 0.000 1.099 200 A HN 0.593 nan 8.150 nan 0.000 0.516 201 F N 3.478 123.489 119.950 0.103 0.000 2.635 201 F HA 0.110 4.637 4.527 -0.000 0.000 0.379 201 F C 0.956 176.653 175.800 -0.171 0.000 1.094 201 F CA 0.934 58.727 58.000 -0.345 0.000 1.300 201 F CB 0.643 39.502 39.000 -0.235 0.000 1.035 201 F HN 0.288 nan 8.300 nan 0.000 0.581 202 V N 3.551 122.948 119.914 -0.861 0.000 2.996 202 V HA 0.200 4.320 4.120 -0.000 0.000 0.235 202 V C -0.350 175.449 176.094 -0.491 0.000 1.205 202 V CA 1.044 63.079 62.300 -0.441 0.000 1.225 202 V CB 0.146 31.835 31.823 -0.224 0.000 0.995 202 V HN 0.857 nan 8.190 nan 0.000 0.484 203 E N -1.295 118.407 120.200 -0.829 0.000 2.402 203 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 203 E C -0.528 175.648 176.600 -0.706 0.000 1.131 203 E CA -0.480 55.619 56.400 -0.502 0.000 0.884 203 E CB 1.529 31.162 29.700 -0.112 0.000 1.564 203 E HN 0.431 nan 8.360 nan 0.000 0.456 204 G N 0.227 108.704 108.800 -0.539 0.000 3.162 204 G HA2 0.074 4.034 3.960 -0.000 0.000 0.599 204 G HA3 0.074 4.034 3.960 -0.000 0.000 0.599 204 G C 0.379 174.927 174.900 -0.587 0.000 1.335 204 G CA -0.130 44.287 45.100 -1.138 0.000 1.091 204 G HN 0.777 nan 8.290 nan 0.000 0.570 205 S N 1.230 116.552 115.700 -0.629 0.000 2.378 205 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 205 S C 2.805 177.350 174.600 -0.091 0.000 1.052 205 S CA 2.342 60.418 58.200 -0.206 0.000 1.084 205 S CB -0.537 62.610 63.200 -0.089 0.000 0.950 205 S HN 2.286 nan 8.310 nan 0.000 0.440 206 A N 2.048 124.791 122.820 -0.129 0.000 2.139 206 A HA 0.368 4.688 4.320 -0.000 0.000 0.221 206 A C 1.503 179.252 177.584 0.275 0.000 1.159 206 A CA 1.233 53.285 52.037 0.025 0.000 0.662 206 A CB -1.564 17.311 19.000 -0.208 0.000 0.796 206 A HN 1.936 nan 8.150 nan 0.000 0.463 207 G N -1.248 107.702 108.800 0.251 0.000 2.712 207 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 207 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 207 G C -0.723 174.346 174.900 0.283 0.000 1.321 207 G CA -0.112 45.104 45.100 0.194 0.000 0.813 207 G HN 0.453 nan 8.290 nan 0.000 0.599 208 D N -0.147 119.981 120.400 -0.454 0.000 2.417 208 D HA 0.460 5.100 4.640 -0.000 0.000 0.250 208 D C 0.610 176.807 176.300 -0.172 0.000 1.166 208 D CA 0.784 54.510 54.000 -0.458 0.000 0.881 208 D CB 0.707 40.856 40.800 -1.086 0.000 1.164 208 D HN 0.392 nan 8.370 nan 0.000 0.467 209 S N 3.440 119.036 115.700 -0.173 0.000 2.924 209 S HA 0.139 4.609 4.470 -0.000 0.000 0.244 209 S C 0.339 174.706 174.600 -0.389 0.000 0.842 209 S CA -0.430 57.352 58.200 -0.696 0.000 1.086 209 S CB 0.310 62.388 63.200 -1.870 0.000 1.295 209 S HN 0.476 nan 8.310 nan 0.000 0.500 210 L N -0.225 121.090 121.223 0.153 0.000 3.048 210 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 210 L C 1.950 179.004 176.870 0.307 0.000 1.057 210 L CA 0.970 56.008 54.840 0.330 0.000 1.073 210 L CB -0.398 41.839 42.059 0.297 0.000 1.802 210 L HN 0.214 nan 8.230 nan 0.000 0.562 211 T N 0.226 114.979 114.554 0.333 0.000 2.680 211 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 211 T C 1.601 176.397 174.700 0.161 0.000 1.033 211 T CA 2.519 64.765 62.100 0.244 0.000 1.152 211 T CB -0.532 68.474 68.868 0.230 0.000 0.859 211 T HN 0.361 nan 8.240 nan 0.000 0.452 212 F N 1.680 121.649 119.950 0.031 0.000 2.225 212 F HA -0.226 4.301 4.527 -0.000 0.000 0.302 212 F C 1.997 177.719 175.800 -0.130 0.000 1.068 212 F CA 1.561 59.507 58.000 -0.089 0.000 1.327 212 F CB -0.259 38.613 39.000 -0.214 0.000 1.043 212 F HN 0.450 nan 8.300 nan 0.000 0.506 213 H N -1.359 117.681 119.070 -0.050 0.000 2.549 213 H HA 0.117 4.673 4.556 -0.000 0.000 0.279 213 H C 0.439 175.686 175.328 -0.136 0.000 1.018 213 H CA -0.344 55.629 56.048 -0.125 0.000 1.175 213 H CB -0.500 29.362 29.762 0.167 0.000 1.485 213 H HN 0.126 nan 8.280 nan 0.000 0.543 214 N N 2.088 120.758 118.700 -0.051 0.000 2.345 214 N HA -0.150 4.590 4.740 -0.000 0.000 0.243 214 N C 0.758 176.223 175.510 -0.075 0.000 1.246 214 N CA 0.601 53.604 53.050 -0.079 0.000 0.863 214 N CB 0.126 38.584 38.487 -0.048 0.000 1.096 214 N HN 0.407 nan 8.380 nan 0.000 0.446 215 N N 0.144 118.799 118.700 -0.075 0.000 2.666 215 N HA -0.311 4.429 4.740 -0.000 0.000 0.248 215 N C -0.940 174.577 175.510 0.013 0.000 1.118 215 N CA 0.581 53.608 53.050 -0.038 0.000 0.722 215 N CB -0.263 38.209 38.487 -0.025 0.000 1.050 215 N HN 0.551 nan 8.380 nan 0.000 0.550 216 Q N 0.511 120.337 119.800 0.043 0.000 2.256 216 Q HA 0.369 4.709 4.340 -0.000 0.000 0.254 216 Q C -0.459 175.736 176.000 0.325 0.000 0.916 216 Q CA -0.071 55.833 55.803 0.168 0.000 0.932 216 Q CB 1.349 30.226 28.738 0.232 0.000 1.207 216 Q HN 0.112 nan 8.270 nan 0.000 0.426 217 S N 2.653 118.539 115.700 0.311 0.000 2.573 217 S HA 0.141 4.611 4.470 -0.000 0.000 0.277 217 S C -0.307 174.607 174.600 0.524 0.000 1.346 217 S CA -0.257 58.182 58.200 0.400 0.000 1.034 217 S CB 0.104 63.469 63.200 0.276 0.000 0.879 217 S HN 0.537 nan 8.310 nan 0.000 0.528 218 F N 2.029 122.225 119.950 0.410 0.000 2.389 218 F HA 0.405 4.932 4.527 -0.000 0.000 0.337 218 F C 0.377 176.367 175.800 0.316 0.000 1.112 218 F CA 0.072 58.095 58.000 0.038 0.000 1.192 218 F CB 0.678 39.585 39.000 -0.154 0.000 1.185 218 F HN 0.447 nan 8.300 nan 0.000 0.552 219 S N 1.846 117.421 115.700 -0.208 0.000 2.546 219 S HA 0.618 5.088 4.470 -0.000 0.000 0.272 219 S C -0.735 173.879 174.600 0.024 0.000 1.140 219 S CA -0.942 57.369 58.200 0.185 0.000 0.920 219 S CB 1.693 65.035 63.200 0.236 0.000 1.083 219 S HN 0.732 nan 8.310 nan 0.000 0.476 220 T N -1.370 113.345 114.554 0.268 0.000 2.910 220 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 220 T C 0.806 175.605 174.700 0.165 0.000 1.050 220 T CA -1.151 61.060 62.100 0.184 0.000 1.011 220 T CB 1.178 70.258 68.868 0.353 0.000 1.195 220 T HN 0.674 nan 8.240 nan 0.000 0.540 221 K N 0.565 121.021 120.400 0.094 0.000 2.585 221 K HA -0.092 4.228 4.320 -0.000 0.000 0.194 221 K C 0.364 176.977 176.600 0.021 0.000 1.037 221 K CA 1.475 57.779 56.287 0.028 0.000 0.964 221 K CB -0.295 32.033 32.500 -0.285 0.000 0.787 221 K HN 0.766 nan 8.250 nan 0.000 0.488 222 D N -0.604 119.842 120.400 0.075 0.000 2.740 222 D HA -0.006 4.634 4.640 -0.000 0.000 0.305 222 D C -0.507 175.827 176.300 0.058 0.000 1.583 222 D CA -0.327 53.707 54.000 0.055 0.000 0.790 222 D CB 0.377 41.206 40.800 0.047 0.000 1.187 222 D HN 0.054 nan 8.370 nan 0.000 0.447 223 Q N 1.628 121.473 119.800 0.075 0.000 3.712 223 Q HA 0.104 4.444 4.340 -0.000 0.000 0.242 223 Q C -1.299 174.706 176.000 0.008 0.000 0.837 223 Q CA -0.307 55.477 55.803 -0.033 0.000 0.826 223 Q CB 0.931 29.581 28.738 -0.145 0.000 1.529 223 Q HN 0.195 nan 8.270 nan 0.000 0.405 224 D N 1.105 121.508 120.400 0.004 0.000 2.434 224 D HA 0.027 4.667 4.640 -0.000 0.000 0.252 224 D C 0.230 176.542 176.300 0.021 0.000 1.185 224 D CA 0.661 54.676 54.000 0.025 0.000 0.886 224 D CB 0.592 41.399 40.800 0.011 0.000 1.148 224 D HN 0.305 nan 8.370 nan 0.000 0.483 225 N N 2.513 121.257 118.700 0.073 0.000 2.167 225 N HA 0.018 4.758 4.740 -0.000 0.000 0.234 225 N C -0.630 174.958 175.510 0.131 0.000 1.312 225 N CA -0.348 52.755 53.050 0.087 0.000 0.861 225 N CB 0.503 39.056 38.487 0.111 0.000 1.217 225 N HN 0.466 nan 8.380 nan 0.000 0.504 226 D N 0.303 120.785 120.400 0.136 0.000 2.363 226 D HA 0.023 4.663 4.640 -0.000 0.000 0.240 226 D C 1.170 177.547 176.300 0.129 0.000 1.236 226 D CA -0.293 53.809 54.000 0.170 0.000 0.927 226 D CB 0.939 41.844 40.800 0.176 0.000 1.150 226 D HN -0.016 nan 8.370 nan 0.000 0.458 227 L N -0.595 120.715 121.223 0.146 0.000 2.798 227 L HA 0.096 4.436 4.340 -0.000 0.000 0.254 227 L C 0.743 177.674 176.870 0.101 0.000 1.176 227 L CA 0.106 55.012 54.840 0.110 0.000 0.991 227 L CB -1.215 40.912 42.059 0.112 0.000 1.225 227 L HN 0.353 nan 8.230 nan 0.000 0.420 228 N N 0.067 118.823 118.700 0.093 0.000 2.491 228 N HA 0.026 4.766 4.740 -0.000 0.000 0.274 228 N C 0.990 176.524 175.510 0.039 0.000 1.023 228 N CA -0.002 53.090 53.050 0.071 0.000 0.902 228 N CB 1.888 40.424 38.487 0.082 0.000 1.267 228 N HN -0.076 nan 8.380 nan 0.000 0.503 229 T N 1.233 115.804 114.554 0.029 0.000 2.896 229 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 229 T C 0.845 175.546 174.700 0.000 0.000 1.104 229 T CA 1.610 63.718 62.100 0.013 0.000 1.115 229 T CB -0.241 68.633 68.868 0.011 0.000 0.843 229 T HN 0.589 nan 8.240 nan 0.000 0.523 230 G N 0.001 108.799 108.800 -0.004 0.000 2.531 230 G HA2 0.399 4.359 3.960 -0.000 0.000 0.313 230 G HA3 0.399 4.359 3.960 -0.000 0.000 0.313 230 G C -0.646 174.232 174.900 -0.037 0.000 1.238 230 G CA -0.888 44.195 45.100 -0.029 0.000 0.994 230 G HN 0.475 nan 8.290 nan 0.000 0.493 231 N N -0.284 118.375 118.700 -0.068 0.000 2.801 231 N HA 0.170 4.910 4.740 -0.000 0.000 0.235 231 N C 1.226 176.637 175.510 -0.165 0.000 1.069 231 N CA -0.716 52.287 53.050 -0.078 0.000 0.946 231 N CB 0.272 38.734 38.487 -0.042 0.000 1.212 231 N HN 0.347 nan 8.380 nan 0.000 0.509 232 c N 1.797 120.279 118.600 -0.197 0.000 2.398 232 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 232 c C 2.743 176.530 174.090 -0.506 0.000 1.222 232 c CA 1.331 57.477 56.329 -0.305 0.000 1.746 232 c CB -1.144 41.200 42.510 -0.276 0.000 2.039 232 c HN 0.885 nan 8.230 nan 0.000 0.470 233 A N 0.414 122.884 122.820 -0.584 0.000 1.873 233 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 233 A C 2.260 179.849 177.584 0.009 0.000 1.193 233 A CA 2.656 54.556 52.037 -0.230 0.000 0.629 233 A CB -0.854 18.184 19.000 0.064 0.000 0.826 233 A HN 0.402 nan 8.150 nan 0.000 0.447 234 V N -0.622 119.298 119.914 0.011 0.000 2.307 234 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 234 V C 2.562 178.537 176.094 -0.198 0.000 1.045 234 V CA 2.329 64.648 62.300 0.031 0.000 1.024 234 V CB -0.869 30.995 31.823 0.069 0.000 0.651 234 V HN 0.672 nan 8.190 nan 0.000 0.449 235 M N 0.603 120.000 119.600 -0.338 0.000 2.080 235 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 235 M C 1.391 177.306 176.300 -0.641 0.000 1.068 235 M CA 2.118 57.068 55.300 -0.583 0.000 1.109 235 M CB -0.522 31.547 32.600 -0.885 0.000 1.342 235 M HN 0.296 nan 8.290 nan 0.000 0.405 236 F N 0.239 120.133 119.950 -0.093 0.000 2.639 236 F HA 0.380 4.907 4.527 -0.000 0.000 0.300 236 F C 0.299 176.029 175.800 -0.116 0.000 1.109 236 F CA -0.415 57.561 58.000 -0.040 0.000 1.335 236 F CB -0.978 38.105 39.000 0.138 0.000 1.014 236 F HN 0.179 nan 8.300 nan 0.000 0.537 237 Q N 0.834 120.521 119.800 -0.189 0.000 2.447 237 Q HA -0.108 4.232 4.340 -0.000 0.000 0.348 237 Q C 0.464 176.381 176.000 -0.138 0.000 1.421 237 Q CA 0.835 56.320 55.803 -0.529 0.000 0.978 237 Q CB -1.203 27.239 28.738 -0.493 0.000 1.191 237 Q HN 0.710 nan 8.270 nan 0.000 0.371 238 G N -1.380 107.517 108.800 0.161 0.000 2.588 238 G HA2 0.872 4.832 3.960 -0.000 0.000 0.281 238 G HA3 0.872 4.832 3.960 -0.000 0.000 0.281 238 G C -1.805 173.279 174.900 0.307 0.000 1.223 238 G CA -0.097 45.176 45.100 0.288 0.000 0.871 238 G HN 0.763 nan 8.290 nan 0.000 0.492 239 A N -1.322 121.533 122.820 0.059 0.000 2.566 239 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 239 A C -1.580 175.633 177.584 -0.618 0.000 1.059 239 A CA -0.287 51.551 52.037 -0.332 0.000 0.691 239 A CB 1.074 19.569 19.000 -0.841 0.000 1.282 239 A HN 1.335 nan 8.150 nan 0.000 0.401 240 W N 1.212 121.424 121.300 -1.814 0.000 2.799 240 W HA 0.335 4.995 4.660 -0.000 0.000 0.416 240 W C -1.299 174.242 176.519 -1.630 0.000 1.108 240 W CA -0.716 55.630 57.345 -1.666 0.000 1.169 240 W CB 0.785 29.367 29.460 -1.464 0.000 1.471 240 W HN 0.744 nan 8.180 nan 0.000 0.586 241 W N 3.807 124.659 121.300 -0.746 0.000 1.518 241 W HA 0.185 4.845 4.660 -0.000 0.000 0.426 241 W C -0.864 175.705 176.519 0.083 0.000 0.675 241 W CA -0.371 56.831 57.345 -0.239 0.000 1.936 241 W CB -0.968 28.407 29.460 -0.142 0.000 1.749 241 W HN 0.031 nan 8.180 nan 0.000 0.247 242 Y N 2.228 122.719 120.300 0.318 0.000 2.650 242 Y HA -0.066 4.484 4.550 -0.000 0.000 0.331 242 Y C 1.602 177.761 175.900 0.431 0.000 1.165 242 Y CA 0.655 59.040 58.100 0.475 0.000 1.473 242 Y CB 0.566 39.206 38.460 0.300 0.000 1.224 242 Y HN 0.093 nan 8.280 nan 0.000 0.533 243 K N 1.727 122.526 120.400 0.665 0.000 2.079 243 K HA 0.052 4.372 4.320 -0.000 0.000 0.214 243 K C 0.170 176.997 176.600 0.377 0.000 1.024 243 K CA 0.641 57.121 56.287 0.322 0.000 0.948 243 K CB 0.119 32.496 32.500 -0.204 0.000 0.830 243 K HN 0.500 nan 8.250 nan 0.000 0.452 244 N N -0.395 118.606 118.700 0.503 0.000 3.286 244 N HA 0.054 4.794 4.740 -0.000 0.000 0.169 244 N C -0.567 175.108 175.510 0.276 0.000 1.375 244 N CA -0.068 53.189 53.050 0.344 0.000 1.093 244 N CB -0.490 38.143 38.487 0.244 0.000 1.659 244 N HN 0.102 nan 8.380 nan 0.000 0.629 245 c N -0.209 118.522 118.600 0.218 0.000 3.814 245 c HA 0.383 4.953 4.570 -0.000 0.000 0.247 245 c C 0.708 175.076 174.090 0.462 0.000 1.881 245 c CA 0.076 56.629 56.329 0.374 0.000 1.457 245 c CB -0.454 42.350 42.510 0.490 0.000 1.670 245 c HN 0.705 nan 8.230 nan 0.000 0.727 246 H N -1.008 118.100 119.070 0.064 0.000 2.894 246 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 246 H C -0.361 174.939 175.328 -0.047 0.000 1.181 246 H CA 0.131 56.290 56.048 0.185 0.000 1.146 246 H CB 1.668 31.590 29.762 0.268 0.000 1.839 246 H HN 0.191 nan 8.280 nan 0.000 0.557 247 T N 0.449 115.181 114.554 0.297 0.000 2.986 247 T HA 0.230 4.580 4.350 -0.000 0.000 0.264 247 T C -0.625 174.074 174.700 -0.001 0.000 0.964 247 T CA 0.504 62.610 62.100 0.010 0.000 0.895 247 T CB -0.136 68.629 68.868 -0.172 0.000 1.163 247 T HN 0.731 nan 8.240 nan 0.000 0.517 248 S N 1.177 116.991 115.700 0.190 0.000 2.535 248 S HA 0.575 5.045 4.470 -0.000 0.000 0.272 248 S C -1.035 173.150 174.600 -0.692 0.000 1.149 248 S CA -0.955 57.166 58.200 -0.131 0.000 0.888 248 S CB 1.422 64.528 63.200 -0.158 0.000 1.110 248 S HN 0.102 nan 8.310 nan 0.000 0.463 249 N N 0.995 119.188 118.700 -0.846 0.000 2.646 249 N HA 0.271 5.011 4.740 -0.000 0.000 0.296 249 N C 0.227 175.217 175.510 -0.866 0.000 1.886 249 N CA -0.352 51.989 53.050 -1.181 0.000 0.855 249 N CB -0.025 37.804 38.487 -1.096 0.000 1.336 249 N HN 0.443 nan 8.380 nan 0.000 0.496 250 L N 0.253 120.830 121.223 -1.077 0.000 2.079 250 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 250 L C 1.067 177.795 176.870 -0.237 0.000 1.081 250 L CA 1.334 55.922 54.840 -0.420 0.000 0.752 250 L CB -0.753 41.247 42.059 -0.098 0.000 0.896 250 L HN 0.409 nan 8.230 nan 0.000 0.433 251 N N 0.249 118.842 118.700 -0.179 0.000 2.413 251 N HA 0.040 4.780 4.740 -0.000 0.000 0.207 251 N C 0.934 176.488 175.510 0.074 0.000 1.206 251 N CA 0.419 53.530 53.050 0.100 0.000 0.832 251 N CB -0.092 38.599 38.487 0.339 0.000 1.037 251 N HN 0.278 nan 8.380 nan 0.000 0.467 252 G N 0.048 108.793 108.800 -0.091 0.000 2.611 252 G HA2 0.158 4.118 3.960 -0.000 0.000 0.273 252 G HA3 0.158 4.118 3.960 -0.000 0.000 0.273 252 G C 0.429 175.337 174.900 0.013 0.000 1.305 252 G CA -0.532 44.541 45.100 -0.045 0.000 1.010 252 G HN 0.102 nan 8.290 nan 0.000 0.509 253 R N -1.291 119.208 120.500 -0.002 0.000 2.694 253 R HA 0.032 4.372 4.340 -0.000 0.000 0.268 253 R C -1.054 175.246 176.300 -0.000 0.000 1.061 253 R CA -0.207 55.909 56.100 0.027 0.000 1.133 253 R CB 0.639 30.921 30.300 -0.031 0.000 1.020 253 R HN 0.506 nan 8.270 nan 0.000 0.475 254 Y N 2.610 122.876 120.300 -0.057 0.000 2.804 254 Y HA 0.179 4.729 4.550 -0.000 0.000 0.330 254 Y C 0.428 176.285 175.900 -0.072 0.000 1.092 254 Y CA -0.050 58.015 58.100 -0.059 0.000 1.315 254 Y CB -0.081 38.370 38.460 -0.015 0.000 1.188 254 Y HN 0.494 nan 8.280 nan 0.000 0.512 255 L N 3.836 124.882 121.223 -0.296 0.000 2.664 255 L HA 0.308 4.648 4.340 -0.000 0.000 0.233 255 L C 0.126 176.792 176.870 -0.340 0.000 1.113 255 L CA -0.003 54.654 54.840 -0.305 0.000 0.896 255 L CB 0.060 41.791 42.059 -0.548 0.000 1.163 255 L HN 0.502 nan 8.230 nan 0.000 0.497 256 R N 0.187 120.436 120.500 -0.419 0.000 2.723 256 R HA -0.085 4.255 4.340 -0.000 0.000 0.307 256 R C 0.702 176.485 176.300 -0.862 0.000 0.973 256 R CA 0.099 55.828 56.100 -0.618 0.000 0.669 256 R CB -2.332 27.657 30.300 -0.519 0.000 1.790 256 R HN 0.455 nan 8.270 nan 0.000 0.449 257 G N 0.580 108.931 108.800 -0.749 0.000 2.574 257 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.286 257 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.286 257 G C 0.282 174.754 174.900 -0.713 0.000 1.212 257 G CA 0.582 44.852 45.100 -1.383 0.000 0.979 257 G HN 1.363 nan 8.290 nan 0.000 0.557 258 T N -0.729 113.626 114.554 -0.333 0.000 2.934 258 T HA 0.418 4.768 4.350 -0.000 0.000 0.321 258 T C 0.118 174.825 174.700 0.011 0.000 1.080 258 T CA 1.557 63.642 62.100 -0.025 0.000 1.132 258 T CB 0.552 69.445 68.868 0.042 0.000 1.039 258 T HN 2.465 nan 8.240 nan 0.000 0.543 259 H N -1.100 117.940 119.070 -0.050 0.000 3.153 259 H HA 0.527 5.083 4.556 -0.000 0.000 0.323 259 H C 0.783 176.118 175.328 0.012 0.000 1.096 259 H CA -0.653 55.368 56.048 -0.044 0.000 1.385 259 H CB 0.493 30.205 29.762 -0.084 0.000 2.027 259 H HN 0.642 nan 8.280 nan 0.000 0.499 260 G N 2.121 110.962 108.800 0.069 0.000 2.812 260 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 260 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 260 G C 0.629 175.593 174.900 0.106 0.000 1.287 260 G CA 1.192 46.329 45.100 0.062 0.000 0.796 260 G HN 1.163 nan 8.290 nan 0.000 0.649 261 S N -0.336 115.461 115.700 0.163 0.000 2.563 261 S HA 0.225 4.695 4.470 -0.000 0.000 0.269 261 S C -0.285 174.484 174.600 0.281 0.000 1.364 261 S CA -0.482 57.833 58.200 0.192 0.000 1.010 261 S CB 0.655 63.948 63.200 0.155 0.000 0.877 261 S HN 0.461 nan 8.310 nan 0.000 0.549 262 F N 2.069 122.090 119.950 0.119 0.000 2.371 262 F HA 0.529 5.056 4.527 -0.000 0.000 0.363 262 F C 0.867 176.808 175.800 0.235 0.000 1.122 262 F CA -0.498 57.574 58.000 0.121 0.000 1.129 262 F CB -0.123 38.911 39.000 0.058 0.000 1.173 262 F HN 1.176 nan 8.300 nan 0.000 0.489 263 A N 4.582 127.146 122.820 -0.426 0.000 2.822 263 A HA -0.315 4.005 4.320 -0.000 0.000 0.287 263 A C 0.784 178.433 177.584 0.109 0.000 1.479 263 A CA 1.212 53.007 52.037 -0.404 0.000 0.779 263 A CB -2.538 15.561 19.000 -1.501 0.000 1.022 263 A HN 0.972 nan 8.150 nan 0.000 0.532 264 N N -0.445 118.380 118.700 0.208 0.000 2.200 264 N HA 0.320 5.060 4.740 -0.000 0.000 0.224 264 N C 0.611 176.110 175.510 -0.018 0.000 1.179 264 N CA 0.917 54.061 53.050 0.157 0.000 0.877 264 N CB -0.068 38.501 38.487 0.136 0.000 1.072 264 N HN 0.758 nan 8.380 nan 0.000 0.519 265 G N 0.527 109.283 108.800 -0.074 0.000 2.782 265 G HA2 0.517 4.477 3.960 -0.000 0.000 0.201 265 G HA3 0.517 4.477 3.960 -0.000 0.000 0.201 265 G C -0.340 174.488 174.900 -0.120 0.000 1.374 265 G CA -0.824 44.154 45.100 -0.203 0.000 1.039 265 G HN 0.165 nan 8.290 nan 0.000 0.576 266 I N 2.258 122.756 120.570 -0.120 0.000 2.278 266 I HA 0.183 4.353 4.170 -0.000 0.000 0.296 266 I C -0.632 175.527 176.117 0.069 0.000 1.121 266 I CA -0.294 60.967 61.300 -0.065 0.000 1.267 266 I CB -0.217 37.749 38.000 -0.057 0.000 1.447 266 I HN 0.083 nan 8.210 nan 0.000 0.509 267 N N 6.304 125.023 118.700 0.031 0.000 2.342 267 N HA 0.347 5.087 4.740 -0.000 0.000 0.293 267 N C -1.523 174.120 175.510 0.223 0.000 1.026 267 N CA -0.465 52.660 53.050 0.126 0.000 0.857 267 N CB 2.687 41.231 38.487 0.095 0.000 1.256 267 N HN 0.570 nan 8.380 nan 0.000 0.484 268 W N 3.869 125.211 121.300 0.070 0.000 2.554 268 W HA 0.237 4.897 4.660 -0.000 0.000 0.324 268 W C 0.854 177.329 176.519 -0.072 0.000 1.018 268 W CA -0.589 56.789 57.345 0.056 0.000 1.243 268 W CB 1.508 31.073 29.460 0.174 0.000 1.345 268 W HN 0.571 nan 8.180 nan 0.000 0.441 269 K N 1.850 121.993 120.400 -0.427 0.000 1.985 269 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 269 K C 1.908 178.316 176.600 -0.320 0.000 1.047 269 K CA 2.184 58.128 56.287 -0.571 0.000 0.932 269 K CB -0.420 31.698 32.500 -0.636 0.000 0.716 269 K HN 0.469 nan 8.250 nan 0.000 0.439 270 S N -0.402 115.133 115.700 -0.276 0.000 2.595 270 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 270 S C 1.171 175.854 174.600 0.139 0.000 0.974 270 S CA 0.627 58.779 58.200 -0.078 0.000 0.942 270 S CB -0.158 62.990 63.200 -0.087 0.000 0.766 270 S HN 0.413 nan 8.310 nan 0.000 0.536 271 G N 1.224 110.201 108.800 0.296 0.000 3.411 271 G HA2 0.298 4.258 3.960 -0.000 0.000 0.186 271 G HA3 0.298 4.258 3.960 -0.000 0.000 0.186 271 G C 0.265 175.263 174.900 0.164 0.000 1.766 271 G CA -0.677 44.671 45.100 0.414 0.000 0.971 271 G HN 0.378 nan 8.290 nan 0.000 0.590 272 K N 0.791 121.265 120.400 0.122 0.000 2.596 272 K HA 0.357 4.677 4.320 -0.000 0.000 0.211 272 K C 0.788 177.355 176.600 -0.056 0.000 1.046 272 K CA 0.476 56.702 56.287 -0.101 0.000 1.202 272 K CB -0.120 32.113 32.500 -0.445 0.000 0.925 272 K HN 0.804 nan 8.250 nan 0.000 0.486 273 G N 0.615 109.381 108.800 -0.056 0.000 2.855 273 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.352 273 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.352 273 G C -0.051 174.771 174.900 -0.130 0.000 1.415 273 G CA -0.577 44.433 45.100 -0.149 0.000 0.871 273 G HN 0.311 nan 8.290 nan 0.000 0.543 274 Y N 0.382 120.663 120.300 -0.031 0.000 2.578 274 Y HA 0.173 4.723 4.550 -0.000 0.000 0.297 274 Y C 2.276 178.088 175.900 -0.145 0.000 1.176 274 Y CA 0.873 58.890 58.100 -0.139 0.000 1.315 274 Y CB 0.271 38.519 38.460 -0.353 0.000 1.031 274 Y HN 0.422 nan 8.280 nan 0.000 0.524 275 N N -0.911 117.787 118.700 -0.004 0.000 2.291 275 N HA 0.008 4.747 4.740 -0.000 0.000 0.244 275 N C -1.420 173.893 175.510 -0.328 0.000 1.216 275 N CA 0.093 52.955 53.050 -0.313 0.000 0.879 275 N CB 0.475 38.858 38.487 -0.174 0.000 1.167 275 N HN 0.212 nan 8.380 nan 0.000 0.515 276 Y N 0.760 120.970 120.300 -0.150 0.000 2.322 276 Y HA 0.285 4.835 4.550 -0.000 0.000 0.324 276 Y C -0.802 175.067 175.900 -0.051 0.000 1.027 276 Y CA -0.699 57.358 58.100 -0.072 0.000 1.179 276 Y CB 1.194 39.549 38.460 -0.174 0.000 1.136 276 Y HN -0.217 nan 8.280 nan 0.000 0.449 277 S N 6.296 121.800 115.700 -0.327 0.000 2.410 277 S HA 0.360 4.830 4.470 -0.000 0.000 0.304 277 S C -0.766 173.636 174.600 -0.329 0.000 1.095 277 S CA -0.314 57.717 58.200 -0.282 0.000 1.089 277 S CB -0.144 62.849 63.200 -0.346 0.000 0.968 277 S HN 0.557 nan 8.310 nan 0.000 0.480 278 Y N 3.433 123.672 120.300 -0.102 0.000 2.757 278 Y HA 0.007 4.557 4.550 -0.000 0.000 0.344 278 Y C 1.738 177.400 175.900 -0.398 0.000 1.263 278 Y CA 0.538 58.572 58.100 -0.111 0.000 1.493 278 Y CB 0.519 38.919 38.460 -0.101 0.000 1.342 278 Y HN 0.670 nan 8.280 nan 0.000 0.627 279 K N 0.478 120.553 120.400 -0.541 0.000 2.031 279 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 279 K C -0.551 175.887 176.600 -0.270 0.000 1.049 279 K CA 1.062 56.791 56.287 -0.931 0.000 0.939 279 K CB 0.123 31.932 32.500 -1.151 0.000 0.717 279 K HN 0.390 nan 8.250 nan 0.000 0.438 280 V N 0.456 120.239 119.914 -0.219 0.000 2.623 280 V HA 0.222 4.342 4.120 -0.000 0.000 0.304 280 V C -1.225 174.721 176.094 -0.247 0.000 1.054 280 V CA -0.748 61.440 62.300 -0.187 0.000 0.882 280 V CB 1.672 33.344 31.823 -0.253 0.000 1.002 280 V HN 0.192 nan 8.190 nan 0.000 0.424 281 S N 4.528 120.097 115.700 -0.219 0.000 2.571 281 S HA 0.742 5.212 4.470 -0.000 0.000 0.284 281 S C -1.193 173.238 174.600 -0.282 0.000 1.128 281 S CA -0.494 57.538 58.200 -0.280 0.000 0.970 281 S CB 1.763 64.839 63.200 -0.206 0.000 1.039 281 S HN 0.791 nan 8.310 nan 0.000 0.485 282 E N 3.224 123.225 120.200 -0.333 0.000 2.278 282 E HA 0.387 4.737 4.350 -0.000 0.000 0.272 282 E C -1.309 175.028 176.600 -0.438 0.000 0.890 282 E CA -0.340 55.839 56.400 -0.368 0.000 0.770 282 E CB 2.063 31.562 29.700 -0.335 0.000 1.212 282 E HN 0.646 nan 8.360 nan 0.000 0.415 283 M N 3.991 123.227 119.600 -0.606 0.000 2.181 283 M HA 0.412 4.892 4.480 -0.000 0.000 0.323 283 M C -0.693 174.943 176.300 -1.107 0.000 1.004 283 M CA -0.526 54.276 55.300 -0.829 0.000 0.941 283 M CB 1.342 33.385 32.600 -0.929 0.000 1.579 283 M HN 0.292 nan 8.290 nan 0.000 0.427 284 K N 1.963 122.047 120.400 -0.527 0.000 2.509 284 K HA 0.895 5.215 4.320 -0.000 0.000 0.266 284 K C -1.229 175.514 176.600 0.238 0.000 0.987 284 K CA -0.996 55.211 56.287 -0.133 0.000 0.868 284 K CB 2.413 34.820 32.500 -0.155 0.000 1.421 284 K HN 0.514 nan 8.250 nan 0.000 0.444 285 V N -2.233 117.940 119.914 0.433 0.000 3.159 285 V HA 0.820 4.940 4.120 -0.000 0.000 0.308 285 V C -1.119 175.163 176.094 0.315 0.000 1.190 285 V CA -0.913 61.657 62.300 0.450 0.000 1.037 285 V CB 2.007 33.966 31.823 0.228 0.000 1.060 285 V HN 1.140 nan 8.190 nan 0.000 0.437 286 R N 0.890 121.442 120.500 0.087 0.000 2.747 286 R HA 0.760 5.100 4.340 -0.000 0.000 0.272 286 R C -3.329 172.900 176.300 -0.118 0.000 1.032 286 R CA -1.662 54.336 56.100 -0.170 0.000 0.896 286 R CB 1.269 31.227 30.300 -0.571 0.000 1.253 286 R HN 0.495 nan 8.270 nan 0.000 0.461 287 P HA 0.285 nan 4.420 nan 0.000 0.279 287 P C -0.929 176.316 177.300 -0.090 0.000 1.252 287 P CA -0.431 62.620 63.100 -0.083 0.000 0.811 287 P CB 1.212 32.863 31.700 -0.081 0.000 1.035 288 A N 0.000 122.795 122.820 -0.042 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 288 A CB 0.000 19.004 19.000 0.007 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486