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 1afd_1_2 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVT IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.040 121.609 120.570 -0.002 0.000 2.132 74 I HA -0.399 3.774 4.170 0.004 0.000 0.238 74 I C 2.364 178.479 176.117 -0.002 0.000 1.012 74 I CA 2.453 63.751 61.300 -0.002 0.000 1.288 74 I CB -0.296 37.703 38.000 -0.002 0.000 0.997 74 I HN 0.896 nan 8.210 nan 0.000 0.402 75 E N 0.414 120.612 120.200 -0.002 0.000 2.085 75 E HA -0.163 4.189 4.350 0.004 0.000 0.194 75 E C 2.202 178.801 176.600 -0.003 0.000 0.994 75 E CA 1.248 57.646 56.400 -0.002 0.000 0.801 75 E CB -0.331 29.368 29.700 -0.002 0.000 0.743 75 E HN 0.318 nan 8.360 nan 0.000 0.453 76 V N 0.887 120.800 119.914 -0.003 0.000 2.343 76 V HA -0.279 3.843 4.120 0.004 0.000 0.247 76 V C 2.275 178.367 176.094 -0.003 0.000 1.051 76 V CA 1.856 64.154 62.300 -0.003 0.000 1.036 76 V CB -0.351 31.471 31.823 -0.003 0.000 0.654 76 V HN 0.194 nan 8.190 nan 0.000 0.451 77 K N -0.590 119.808 120.400 -0.003 0.000 2.063 77 K HA -0.215 4.108 4.320 0.004 0.000 0.208 77 K C 2.105 178.703 176.600 -0.003 0.000 1.048 77 K CA 1.565 57.850 56.287 -0.003 0.000 0.928 77 K CB -0.228 32.270 32.500 -0.003 0.000 0.713 77 K HN 0.288 nan 8.250 nan 0.000 0.442 78 L N 0.679 121.900 121.223 -0.003 0.000 2.046 78 L HA -0.094 4.249 4.340 0.004 0.000 0.208 78 L C 2.153 179.021 176.870 -0.004 0.000 1.077 78 L CA 2.019 56.857 54.840 -0.003 0.000 0.747 78 L CB -0.713 41.344 42.059 -0.003 0.000 0.896 78 L HN 0.211 nan 8.230 nan 0.000 0.432 79 A N -0.716 122.102 122.820 -0.004 0.000 1.902 79 A HA -0.237 4.085 4.320 0.004 0.000 0.217 79 A C 2.089 179.671 177.584 -0.004 0.000 1.181 79 A CA 2.029 54.063 52.037 -0.004 0.000 0.623 79 A CB -0.947 18.051 19.000 -0.004 0.000 0.818 79 A HN 0.672 nan 8.150 nan 0.000 0.443 80 N N -0.918 117.779 118.700 -0.004 0.000 2.223 80 N HA -0.091 4.651 4.740 0.004 0.000 0.185 80 N C 1.760 177.267 175.510 -0.005 0.000 1.016 80 N CA 1.431 54.478 53.050 -0.005 0.000 0.863 80 N CB -0.213 38.272 38.487 -0.005 0.000 0.983 80 N HN 0.468 nan 8.380 nan 0.000 0.429 81 M N 0.532 120.129 119.600 -0.005 0.000 2.288 81 M HA -0.071 4.412 4.480 0.004 0.000 0.266 81 M C 1.663 177.960 176.300 -0.005 0.000 1.072 81 M CA 1.182 56.479 55.300 -0.005 0.000 1.132 81 M CB 0.114 32.711 32.600 -0.005 0.000 1.386 81 M HN 0.118 nan 8.290 nan 0.000 0.432 82 E N 0.321 120.518 120.200 -0.005 0.000 2.106 82 E HA -0.156 4.196 4.350 0.004 0.000 0.192 82 E C 2.058 178.655 176.600 -0.006 0.000 0.984 82 E CA 1.236 57.633 56.400 -0.005 0.000 0.806 82 E CB -0.116 29.581 29.700 -0.005 0.000 0.750 82 E HN 0.506 nan 8.360 nan 0.000 0.458 83 A N 1.430 124.246 122.820 -0.006 0.000 1.930 83 A HA -0.188 4.135 4.320 0.004 0.000 0.217 83 A C 1.979 179.559 177.584 -0.007 0.000 1.175 83 A CA 1.085 53.118 52.037 -0.007 0.000 0.627 83 A CB -0.193 18.803 19.000 -0.006 0.000 0.815 83 A HN 0.060 nan 8.150 nan 0.000 0.443 84 E N 0.125 120.321 120.200 -0.007 0.000 2.051 84 E HA -0.144 4.209 4.350 0.004 0.000 0.192 84 E C 1.980 178.575 176.600 -0.008 0.000 0.991 84 E CA 1.138 57.534 56.400 -0.008 0.000 0.799 84 E CB -0.419 29.277 29.700 -0.007 0.000 0.748 84 E HN 0.726 nan 8.360 nan 0.000 0.449 85 I N 1.781 122.346 120.570 -0.008 0.000 2.286 85 I HA -0.274 3.899 4.170 0.004 0.000 0.248 85 I C 1.918 178.030 176.117 -0.009 0.000 1.115 85 I CA 0.809 62.105 61.300 -0.008 0.000 1.392 85 I CB -0.313 37.682 38.000 -0.007 0.000 1.065 85 I HN 0.025 nan 8.210 nan 0.000 0.418 86 N N 0.328 119.022 118.700 -0.008 0.000 2.188 86 N HA -0.115 4.627 4.740 0.004 0.000 0.184 86 N C 1.847 177.351 175.510 -0.011 0.000 1.018 86 N CA 1.568 54.613 53.050 -0.009 0.000 0.858 86 N CB -0.464 38.018 38.487 -0.009 0.000 0.989 86 N HN 0.305 nan 8.380 nan 0.000 0.426 87 T N 1.728 116.276 114.554 -0.011 0.000 2.777 87 T HA 0.041 4.393 4.350 0.004 0.000 0.266 87 T C 2.108 176.800 174.700 -0.013 0.000 1.040 87 T CA 0.523 62.615 62.100 -0.012 0.000 1.141 87 T CB -0.154 68.707 68.868 -0.011 0.000 0.868 87 T HN 0.135 nan 8.240 nan 0.000 0.444 88 L N 0.590 121.806 121.223 -0.012 0.000 2.046 88 L HA -0.103 4.240 4.340 0.004 0.000 0.208 88 L C 2.758 179.619 176.870 -0.014 0.000 1.077 88 L CA 1.138 55.970 54.840 -0.013 0.000 0.747 88 L CB -0.484 41.568 42.059 -0.012 0.000 0.896 88 L HN 0.156 nan 8.230 nan 0.000 0.432 89 K N -0.258 120.134 120.400 -0.013 0.000 2.097 89 K HA -0.087 4.236 4.320 0.004 0.000 0.206 89 K C 2.257 178.848 176.600 -0.015 0.000 1.049 89 K CA 1.288 57.567 56.287 -0.013 0.000 0.933 89 K CB -0.320 32.173 32.500 -0.011 0.000 0.717 89 K HN 0.206 nan 8.250 nan 0.000 0.442 90 S N 1.293 116.983 115.700 -0.016 0.000 2.368 90 S HA -0.111 4.361 4.470 0.004 0.000 0.224 90 S C 1.965 176.553 174.600 -0.020 0.000 1.029 90 S CA 1.147 59.336 58.200 -0.018 0.000 0.988 90 S CB -0.064 63.125 63.200 -0.018 0.000 0.838 90 S HN 0.314 nan 8.310 nan 0.000 0.462 91 K N 0.529 120.918 120.400 -0.019 0.000 2.097 91 K HA -0.078 4.244 4.320 0.004 0.000 0.206 91 K C 2.059 178.646 176.600 -0.021 0.000 1.049 91 K CA 0.959 57.234 56.287 -0.020 0.000 0.933 91 K CB -0.202 32.287 32.500 -0.018 0.000 0.717 91 K HN 0.186 nan 8.250 nan 0.000 0.442 92 L N 1.483 122.693 121.223 -0.021 0.000 2.109 92 L HA -0.116 4.226 4.340 0.004 0.000 0.207 92 L C 2.118 178.974 176.870 -0.023 0.000 1.086 92 L CA 1.873 56.699 54.840 -0.023 0.000 0.760 92 L CB -0.530 41.516 42.059 -0.022 0.000 0.910 92 L HN 0.183 nan 8.230 nan 0.000 0.437 93 E N -0.410 119.777 120.200 -0.022 0.000 2.077 93 E HA -0.259 4.094 4.350 0.004 0.000 0.193 93 E C 2.071 178.656 176.600 -0.026 0.000 0.989 93 E CA 1.746 58.133 56.400 -0.023 0.000 0.800 93 E CB -0.605 29.083 29.700 -0.021 0.000 0.746 93 E HN 0.399 nan 8.360 nan 0.000 0.452 94 L N 0.390 121.596 121.223 -0.028 0.000 2.046 94 L HA -0.103 4.239 4.340 0.004 0.000 0.208 94 L C 2.174 179.030 176.870 -0.024 0.000 1.077 94 L CA 2.425 57.245 54.840 -0.033 0.000 0.747 94 L CB -1.174 40.865 42.059 -0.035 0.000 0.896 94 L HN 0.162 nan 8.230 nan 0.000 0.432 95 T N 0.079 114.622 114.554 -0.018 0.000 2.699 95 T HA -0.210 4.142 4.350 0.004 0.000 0.268 95 T C 1.706 176.412 174.700 0.011 0.000 1.036 95 T CA 2.135 64.231 62.100 -0.007 0.000 1.147 95 T CB -0.530 68.325 68.868 -0.020 0.000 0.862 95 T HN 0.546 nan 8.240 nan 0.000 0.446 96 N N 0.259 118.956 118.700 -0.006 0.000 2.120 96 N HA -0.051 4.691 4.740 0.004 0.000 0.188 96 N C 2.037 177.551 175.510 0.006 0.000 1.024 96 N CA 0.863 53.916 53.050 0.004 0.000 0.852 96 N CB -0.011 38.464 38.487 -0.019 0.000 1.003 96 N HN 0.334 nan 8.380 nan 0.000 0.424 97 K N 0.591 120.978 120.400 -0.022 0.000 2.026 97 K HA -0.112 4.210 4.320 0.004 0.000 0.208 97 K C 1.986 178.570 176.600 -0.026 0.000 1.048 97 K CA 0.780 57.039 56.287 -0.046 0.000 0.929 97 K CB -0.209 32.255 32.500 -0.060 0.000 0.713 97 K HN 0.086 nan 8.250 nan 0.000 0.439 98 L N 0.986 122.207 121.223 -0.004 0.000 2.083 98 L HA -0.192 4.151 4.340 0.004 0.000 0.209 98 L C 2.324 179.252 176.870 0.097 0.000 1.083 98 L CA 1.821 56.684 54.840 0.038 0.000 0.752 98 L CB -0.666 41.405 42.059 0.020 0.000 0.899 98 L HN 0.305 nan 8.230 nan 0.000 0.433 99 H N -0.431 118.628 119.070 -0.018 0.000 2.326 99 H HA -0.119 4.439 4.556 0.004 0.000 0.301 99 H C 1.952 177.213 175.328 -0.111 0.000 1.081 99 H CA 1.480 57.510 56.048 -0.030 0.000 1.334 99 H CB 0.210 29.953 29.762 -0.033 0.000 1.385 99 H HN 0.452 nan 8.280 nan 0.000 0.504 100 A N 1.107 123.732 122.820 -0.324 0.000 1.892 100 A HA -0.230 4.092 4.320 0.004 0.000 0.218 100 A C 2.396 179.631 177.584 -0.582 0.000 1.188 100 A CA 1.659 53.215 52.037 -0.803 0.000 0.631 100 A CB -1.391 17.207 19.000 -0.670 0.000 0.822 100 A HN 0.549 nan 8.150 nan 0.000 0.447 101 F N 2.035 121.754 119.950 -0.384 0.000 2.065 101 F HA -0.251 4.278 4.527 0.004 0.000 0.298 101 F C 2.833 178.507 175.800 -0.211 0.000 1.112 101 F CA 2.332 60.182 58.000 -0.249 0.000 1.212 101 F CB -0.554 38.352 39.000 -0.156 0.000 0.975 101 F HN 0.328 nan 8.300 nan 0.000 0.476 102 S N -0.280 115.328 115.700 -0.153 0.000 2.419 102 S HA -0.179 4.294 4.470 0.004 0.000 0.233 102 S C 1.626 176.080 174.600 -0.243 0.000 1.016 102 S CA 1.233 59.313 58.200 -0.199 0.000 0.974 102 S CB -0.528 62.644 63.200 -0.048 0.000 0.786 102 S HN 0.353 nan 8.310 nan 0.000 0.492 103 M N 1.066 120.489 119.600 -0.296 0.000 2.530 103 M HA 0.318 4.801 4.480 0.004 0.000 0.231 103 M C 1.540 177.806 176.300 -0.056 0.000 1.180 103 M CA 0.395 55.614 55.300 -0.135 0.000 0.985 103 M CB -0.875 31.710 32.600 -0.026 0.000 1.623 103 M HN 0.636 nan 8.290 nan 0.000 0.475 104 G N 1.192 109.863 108.800 -0.214 0.000 2.143 104 G HA2 -0.269 3.693 3.960 0.004 0.000 0.249 104 G HA3 -0.269 3.693 3.960 0.004 0.000 0.249 104 G C 0.326 175.154 174.900 -0.120 0.000 0.981 104 G CA 0.218 45.220 45.100 -0.163 0.000 0.665 104 G HN 0.483 nan 8.290 nan 0.000 0.528 105 K N 0.771 121.023 120.400 -0.246 0.000 2.447 105 K HA 0.235 4.557 4.320 0.004 0.000 0.281 105 K C 0.268 176.811 176.600 -0.095 0.000 1.031 105 K CA -0.000 56.168 56.287 -0.198 0.000 1.019 105 K CB 0.246 32.443 32.500 -0.504 0.000 0.918 105 K HN 0.006 nan 8.250 nan 0.000 0.476 106 K N 2.118 122.504 120.400 -0.023 0.000 2.118 106 K HA 0.142 4.464 4.320 0.004 0.000 0.267 106 K C -0.327 176.276 176.600 0.005 0.000 0.991 106 K CA -0.422 55.866 56.287 0.000 0.000 0.916 106 K CB 1.529 34.040 32.500 0.018 0.000 1.041 106 K HN 0.550 nan 8.250 nan 0.000 0.455 107 S N 0.662 116.374 115.700 0.020 0.000 2.596 107 S HA 0.146 4.619 4.470 0.004 0.000 0.298 107 S C 1.127 175.731 174.600 0.007 0.000 1.255 107 S CA 0.769 58.978 58.200 0.014 0.000 1.083 107 S CB -0.216 62.997 63.200 0.021 0.000 0.837 107 S HN 0.813 nan 8.310 nan 0.000 0.499 108 G N 2.491 111.291 108.800 -0.000 0.000 2.179 108 G HA2 -0.232 3.731 3.960 0.004 0.000 0.257 108 G HA3 -0.232 3.731 3.960 0.004 0.000 0.257 108 G C -0.181 174.718 174.900 -0.002 0.000 1.010 108 G CA 0.112 45.211 45.100 -0.001 0.000 0.736 108 G HN 0.536 nan 8.290 nan 0.000 0.513 109 K N -0.219 120.179 120.400 -0.004 0.000 2.435 109 K HA 0.447 4.770 4.320 0.004 0.000 0.251 109 K C 0.481 177.060 176.600 -0.036 0.000 0.954 109 K CA -0.974 55.308 56.287 -0.008 0.000 0.820 109 K CB 1.714 34.224 32.500 0.017 0.000 1.292 109 K HN 0.218 nan 8.250 nan 0.000 0.436 110 K N 0.546 120.884 120.400 -0.105 0.000 2.397 110 K HA 0.050 4.373 4.320 0.004 0.000 0.265 110 K C -0.213 176.242 176.600 -0.242 0.000 0.982 110 K CA 0.169 56.304 56.287 -0.252 0.000 0.931 110 K CB 0.175 32.341 32.500 -0.557 0.000 0.943 110 K HN 0.336 nan 8.250 nan 0.000 0.501 111 F N 3.137 122.845 119.950 -0.403 0.000 2.403 111 F HA 0.358 4.888 4.527 0.005 0.000 0.355 111 F C -1.454 174.198 175.800 -0.247 0.000 1.119 111 F CA -1.632 56.242 58.000 -0.209 0.000 1.007 111 F CB 0.192 39.191 39.000 -0.002 0.000 1.194 111 F HN 0.231 nan 8.300 nan 0.000 0.443 112 F N 5.974 125.932 119.950 0.014 0.000 2.415 112 F HA 0.657 5.186 4.527 0.004 0.000 0.348 112 F C -0.159 175.470 175.800 -0.286 0.000 1.119 112 F CA -0.990 56.915 58.000 -0.159 0.000 1.069 112 F CB 1.598 40.560 39.000 -0.063 0.000 1.124 112 F HN 0.323 nan 8.300 nan 0.000 0.472 113 V N 2.456 122.286 119.914 -0.140 0.000 3.049 113 V HA 0.813 4.936 4.120 0.004 0.000 0.309 113 V C -1.098 174.943 176.094 -0.089 0.000 1.148 113 V CA -0.125 62.078 62.300 -0.161 0.000 0.990 113 V CB 2.510 34.129 31.823 -0.339 0.000 1.039 113 V HN 0.828 nan 8.190 nan 0.000 0.430 114 T N 2.964 117.433 114.554 -0.140 0.000 2.894 114 T HA 0.404 4.756 4.350 0.004 0.000 0.309 114 T C 0.153 174.655 174.700 -0.330 0.000 1.208 114 T CA 0.007 61.977 62.100 -0.217 0.000 1.016 114 T CB 1.506 70.214 68.868 -0.267 0.000 1.192 114 T HN 0.973 nan 8.240 nan 0.000 0.491 115 N N 1.847 120.408 118.700 -0.233 0.000 2.322 115 N HA 0.059 4.801 4.740 0.004 0.000 0.181 115 N C 0.480 175.926 175.510 -0.107 0.000 1.088 115 N CA 0.511 53.469 53.050 -0.154 0.000 0.885 115 N CB -0.171 38.297 38.487 -0.033 0.000 1.013 115 N HN 0.816 nan 8.380 nan 0.000 0.472 116 H N -1.437 117.644 119.070 0.018 0.000 3.434 116 H HA -0.128 4.430 4.556 0.004 0.000 0.191 116 H C -0.684 174.650 175.328 0.010 0.000 1.037 116 H CA 0.857 56.913 56.048 0.012 0.000 1.187 116 H CB -1.650 28.118 29.762 0.009 0.000 1.080 116 H HN 0.569 nan 8.280 nan 0.000 0.338 117 E N 1.724 121.978 120.200 0.090 0.000 2.259 117 E HA 0.343 4.696 4.350 0.004 0.000 0.281 117 E C -0.019 176.614 176.600 0.054 0.000 1.027 117 E CA -0.466 55.971 56.400 0.062 0.000 0.838 117 E CB 0.842 30.567 29.700 0.042 0.000 1.066 117 E HN 0.226 nan 8.360 nan 0.000 0.401 118 R N 4.365 124.889 120.500 0.040 0.000 2.404 118 R HA 0.501 4.844 4.340 0.004 0.000 0.291 118 R C 0.118 176.446 176.300 0.048 0.000 1.025 118 R CA -0.175 55.945 56.100 0.033 0.000 0.991 118 R CB 1.185 31.467 30.300 -0.031 0.000 1.053 118 R HN 0.565 nan 8.270 nan 0.000 0.479 119 M N -0.144 119.525 119.600 0.114 0.000 2.949 119 M HA 0.528 5.011 4.480 0.004 0.000 0.270 119 M C -3.014 173.449 176.300 0.272 0.000 1.221 119 M CA -2.492 52.884 55.300 0.126 0.000 0.818 119 M CB 2.221 34.865 32.600 0.073 0.000 1.635 119 M HN 0.148 nan 8.290 nan 0.000 0.492 120 P HA 0.180 nan 4.420 nan 0.000 0.272 120 P C 0.021 177.286 177.300 -0.058 0.000 1.223 120 P CA -0.204 63.006 63.100 0.184 0.000 0.784 120 P CB 0.333 32.084 31.700 0.086 0.000 0.923 121 F N 2.522 122.090 119.950 -0.637 0.000 2.063 121 F HA -0.317 4.211 4.527 0.002 0.000 0.298 121 F C 2.344 177.910 175.800 -0.391 0.000 1.109 121 F CA 2.828 60.266 58.000 -0.936 0.000 1.212 121 F CB -0.987 37.433 39.000 -0.966 0.000 0.973 121 F HN 0.334 nan 8.300 nan 0.000 0.480 122 S N -0.150 115.463 115.700 -0.145 0.000 2.402 122 S HA -0.278 4.195 4.470 0.004 0.000 0.233 122 S C 1.937 176.425 174.600 -0.186 0.000 1.030 122 S CA 1.587 59.705 58.200 -0.136 0.000 1.003 122 S CB -0.772 62.411 63.200 -0.028 0.000 0.813 122 S HN 0.541 nan 8.310 nan 0.000 0.477 123 K N 0.713 121.020 120.400 -0.154 0.000 2.103 123 K HA 0.082 4.405 4.320 0.004 0.000 0.204 123 K C 2.204 178.707 176.600 -0.161 0.000 1.052 123 K CA 1.193 57.411 56.287 -0.114 0.000 0.945 123 K CB -0.502 31.968 32.500 -0.051 0.000 0.722 123 K HN 0.330 nan 8.250 nan 0.000 0.443 124 V N 2.186 121.951 119.914 -0.247 0.000 2.343 124 V HA -0.232 3.891 4.120 0.004 0.000 0.247 124 V C 2.160 178.056 176.094 -0.329 0.000 1.051 124 V CA 1.666 63.810 62.300 -0.259 0.000 1.036 124 V CB -0.427 31.225 31.823 -0.285 0.000 0.654 124 V HN 0.283 nan 8.190 nan 0.000 0.451 125 K N 0.296 120.402 120.400 -0.490 0.000 2.057 125 K HA -0.136 4.187 4.320 0.004 0.000 0.207 125 K C 2.340 178.811 176.600 -0.215 0.000 1.049 125 K CA 1.511 57.562 56.287 -0.393 0.000 0.931 125 K CB -0.425 31.821 32.500 -0.424 0.000 0.714 125 K HN 0.474 nan 8.250 nan 0.000 0.440 126 A N 1.391 124.105 122.820 -0.177 0.000 1.902 126 A HA -0.159 4.163 4.320 0.004 0.000 0.217 126 A C 2.069 179.603 177.584 -0.083 0.000 1.181 126 A CA 1.139 53.113 52.037 -0.105 0.000 0.623 126 A CB -0.472 18.478 19.000 -0.083 0.000 0.818 126 A HN 0.219 nan 8.150 nan 0.000 0.443 127 L N -0.072 121.096 121.223 -0.092 0.000 2.005 127 L HA -0.137 4.206 4.340 0.004 0.000 0.207 127 L C 2.493 179.334 176.870 -0.050 0.000 1.072 127 L CA 2.248 57.053 54.840 -0.058 0.000 0.744 127 L CB -1.130 40.897 42.059 -0.053 0.000 0.895 127 L HN 0.467 nan 8.230 nan 0.000 0.433 128 c N -0.870 117.675 118.600 -0.092 0.000 2.425 128 c HA -0.103 4.470 4.570 0.004 0.000 0.277 128 c C 2.857 176.905 174.090 -0.071 0.000 1.280 128 c CA 1.120 57.387 56.329 -0.102 0.000 1.744 128 c CB -1.258 41.136 42.510 -0.194 0.000 1.989 128 c HN 0.624 nan 8.230 nan 0.000 0.491 129 S N 0.118 115.771 115.700 -0.078 0.000 2.423 129 S HA -0.147 4.325 4.470 0.004 0.000 0.231 129 S C 1.734 176.327 174.600 -0.011 0.000 1.014 129 S CA 0.988 59.160 58.200 -0.048 0.000 0.965 129 S CB -0.340 62.825 63.200 -0.057 0.000 0.785 129 S HN 0.675 nan 8.310 nan 0.000 0.495 130 E N 0.541 120.736 120.200 -0.008 0.000 2.208 130 E HA 0.030 4.382 4.350 0.004 0.000 0.193 130 E C 1.042 177.664 176.600 0.037 0.000 0.988 130 E CA 0.616 57.020 56.400 0.007 0.000 0.828 130 E CB 0.003 29.702 29.700 -0.001 0.000 0.763 130 E HN 0.449 nan 8.360 nan 0.000 0.478 131 L N 0.340 121.609 121.223 0.076 0.000 2.628 131 L HA 0.181 4.523 4.340 0.004 0.000 0.229 131 L C -0.045 176.974 176.870 0.249 0.000 1.137 131 L CA -0.253 54.683 54.840 0.160 0.000 0.909 131 L CB 0.234 42.453 42.059 0.266 0.000 1.137 131 L HN -0.023 nan 8.230 nan 0.000 0.470 132 R N 0.554 121.139 120.500 0.142 0.000 3.422 132 R HA -0.138 4.205 4.340 0.004 0.000 0.267 132 R C 0.138 176.539 176.300 0.168 0.000 1.074 132 R CA 0.744 56.922 56.100 0.129 0.000 0.718 132 R CB -2.473 27.899 30.300 0.120 0.000 1.157 132 R HN 0.524 nan 8.270 nan 0.000 0.440 133 G N -1.336 107.474 108.800 0.017 0.000 3.176 133 G HA2 0.774 4.737 3.960 0.004 0.000 0.272 133 G HA3 0.774 4.737 3.960 0.004 0.000 0.272 133 G C -0.455 174.271 174.900 -0.289 0.000 1.349 133 G CA 0.295 45.184 45.100 -0.352 0.000 0.953 133 G HN 0.236 nan 8.290 nan 0.000 0.559 134 T N -3.118 111.208 114.554 -0.380 0.000 2.883 134 T HA 0.610 4.963 4.350 0.004 0.000 0.296 134 T C -0.428 174.128 174.700 -0.240 0.000 1.117 134 T CA -0.624 61.335 62.100 -0.235 0.000 1.006 134 T CB 1.379 70.154 68.868 -0.155 0.000 1.191 134 T HN 0.599 nan 8.240 nan 0.000 0.508 135 V N 1.844 121.654 119.914 -0.173 0.000 2.655 135 V HA 0.475 4.598 4.120 0.004 0.000 0.300 135 V C 1.450 177.506 176.094 -0.063 0.000 1.044 135 V CA -0.339 61.882 62.300 -0.131 0.000 1.095 135 V CB -0.040 31.707 31.823 -0.126 0.000 0.952 135 V HN 1.285 nan 8.190 nan 0.000 0.485 136 A N 6.115 128.915 122.820 -0.033 0.000 2.555 136 A HA 0.414 4.737 4.320 0.004 0.000 0.233 136 A C -0.160 177.418 177.584 -0.009 0.000 1.060 136 A CA 0.436 52.497 52.037 0.039 0.000 0.759 136 A CB -0.203 18.786 19.000 -0.018 0.000 0.995 136 A HN 0.766 nan 8.150 nan 0.000 0.506 137 I N 2.962 123.553 120.570 0.035 0.000 2.563 137 I HA 0.238 4.410 4.170 0.004 0.000 0.285 137 I C -2.667 173.443 176.117 -0.011 0.000 1.123 137 I CA -1.689 59.589 61.300 -0.037 0.000 1.059 137 I CB 2.817 40.762 38.000 -0.090 0.000 1.229 137 I HN 0.349 nan 8.210 nan 0.000 0.442 138 P HA 0.258 nan 4.420 nan 0.000 0.266 138 P C 0.337 177.672 177.300 0.058 0.000 1.586 138 P CA -0.513 62.592 63.100 0.008 0.000 1.088 138 P CB 0.322 32.077 31.700 0.091 0.000 1.584 139 R N 1.849 122.327 120.500 -0.037 0.000 2.235 139 R HA 0.018 4.360 4.340 0.004 0.000 0.213 139 R C 0.780 176.974 176.300 -0.177 0.000 1.059 139 R CA 0.889 56.966 56.100 -0.038 0.000 0.997 139 R CB -0.570 29.683 30.300 -0.079 0.000 0.884 139 R HN 0.581 nan 8.270 nan 0.000 0.462 140 N N -2.636 115.805 118.700 -0.432 0.000 3.316 140 N HA 0.292 5.035 4.740 0.004 0.000 0.300 140 N C 0.319 175.335 175.510 -0.824 0.000 1.567 140 N CA -0.025 52.636 53.050 -0.649 0.000 0.821 140 N CB 0.140 38.496 38.487 -0.218 0.000 1.748 140 N HN -0.209 nan 8.380 nan 0.000 0.603 141 A N 0.144 122.680 122.820 -0.472 0.000 1.841 141 A HA -0.248 4.074 4.320 0.004 0.000 0.216 141 A C 1.769 179.286 177.584 -0.111 0.000 1.199 141 A CA 2.357 54.277 52.037 -0.195 0.000 0.621 141 A CB -1.624 17.367 19.000 -0.015 0.000 0.835 141 A HN 0.891 nan 8.150 nan 0.000 0.445 142 E N 0.071 120.231 120.200 -0.066 0.000 2.097 142 E HA -0.286 4.066 4.350 0.004 0.000 0.196 142 E C 1.681 178.278 176.600 -0.006 0.000 1.000 142 E CA 1.600 57.991 56.400 -0.015 0.000 0.804 142 E CB -0.546 29.159 29.700 0.009 0.000 0.740 142 E HN 0.773 nan 8.360 nan 0.000 0.454 143 E N 0.862 121.048 120.200 -0.023 0.000 2.072 143 E HA -0.197 4.156 4.350 0.004 0.000 0.191 143 E C 2.023 178.534 176.600 -0.148 0.000 0.985 143 E CA 1.302 57.718 56.400 0.026 0.000 0.801 143 E CB -0.263 29.482 29.700 0.075 0.000 0.750 143 E HN 0.384 nan 8.360 nan 0.000 0.452 144 N N 1.386 120.009 118.700 -0.128 0.000 2.120 144 N HA -0.233 4.509 4.740 0.004 0.000 0.188 144 N C 1.839 177.315 175.510 -0.057 0.000 1.024 144 N CA 1.600 54.629 53.050 -0.035 0.000 0.852 144 N CB 0.034 38.618 38.487 0.161 0.000 1.003 144 N HN -0.003 nan 8.380 nan 0.000 0.424 145 K N 0.087 120.465 120.400 -0.038 0.000 2.002 145 K HA -0.100 4.223 4.320 0.004 0.000 0.209 145 K C 1.969 178.533 176.600 -0.060 0.000 1.048 145 K CA 1.408 57.680 56.287 -0.024 0.000 0.930 145 K CB -0.364 32.136 32.500 -0.000 0.000 0.714 145 K HN 0.238 nan 8.250 nan 0.000 0.438 146 A N 1.517 124.294 122.820 -0.071 0.000 1.883 146 A HA -0.151 4.172 4.320 0.004 0.000 0.217 146 A C 2.163 179.616 177.584 -0.218 0.000 1.186 146 A CA 1.774 53.779 52.037 -0.054 0.000 0.624 146 A CB -0.698 18.376 19.000 0.123 0.000 0.822 146 A HN 0.410 nan 8.150 nan 0.000 0.444 147 I N 0.317 120.581 120.570 -0.511 0.000 2.127 147 I HA -0.363 3.810 4.170 0.004 0.000 0.241 147 I C 2.912 178.878 176.117 -0.252 0.000 1.075 147 I CA 1.961 62.916 61.300 -0.575 0.000 1.334 147 I CB -0.700 36.891 38.000 -0.682 0.000 1.040 147 I HN 0.669 nan 8.210 nan 0.000 0.405 148 Q N 1.254 120.954 119.800 -0.166 0.000 2.226 148 Q HA -0.222 4.121 4.340 0.004 0.000 0.204 148 Q C 1.535 177.507 176.000 -0.047 0.000 0.975 148 Q CA 1.612 57.366 55.803 -0.081 0.000 0.866 148 Q CB -0.354 28.364 28.738 -0.033 0.000 0.915 148 Q HN 0.575 nan 8.270 nan 0.000 0.440 149 E N 0.246 120.419 120.200 -0.044 0.000 2.385 149 E HA -0.011 4.341 4.350 0.004 0.000 0.194 149 E C 1.658 178.266 176.600 0.013 0.000 1.013 149 E CA 0.639 57.034 56.400 -0.008 0.000 0.866 149 E CB 0.545 30.246 29.700 0.002 0.000 0.832 149 E HN 0.210 nan 8.360 nan 0.000 0.500 150 V N 0.545 120.457 119.914 -0.003 0.000 2.949 150 V HA 0.028 4.151 4.120 0.004 0.000 0.245 150 V C 2.092 178.214 176.094 0.046 0.000 1.086 150 V CA 1.241 63.559 62.300 0.030 0.000 1.097 150 V CB 0.213 32.053 31.823 0.028 0.000 0.762 150 V HN 0.234 nan 8.190 nan 0.000 0.470 151 A N -0.598 122.224 122.820 0.003 0.000 1.898 151 A HA -0.136 4.186 4.320 0.004 0.000 0.216 151 A C 1.757 179.391 177.584 0.083 0.000 1.181 151 A CA 1.744 53.796 52.037 0.025 0.000 0.620 151 A CB -0.142 18.834 19.000 -0.040 0.000 0.819 151 A HN 0.389 nan 8.150 nan 0.000 0.442 152 K N -2.287 118.140 120.400 0.046 0.000 3.606 152 K HA -0.170 4.153 4.320 0.004 0.000 0.279 152 K C 0.481 177.087 176.600 0.009 0.000 1.137 152 K CA 1.831 58.135 56.287 0.029 0.000 1.058 152 K CB -2.375 30.141 32.500 0.027 0.000 1.343 152 K HN 0.672 nan 8.250 nan 0.000 0.462 153 T N -0.905 113.656 114.554 0.012 0.000 2.647 153 T HA 0.295 4.647 4.350 0.004 0.000 0.302 153 T C -1.431 173.263 174.700 -0.010 0.000 1.389 153 T CA 0.237 62.338 62.100 0.003 0.000 1.037 153 T CB 1.104 69.979 68.868 0.010 0.000 1.755 153 T HN 0.179 nan 8.240 nan 0.000 0.467 154 S N 1.072 116.772 115.700 -0.000 0.000 2.506 154 S HA 0.570 5.043 4.470 0.004 0.000 0.291 154 S C -0.040 174.533 174.600 -0.046 0.000 1.230 154 S CA -0.233 57.941 58.200 -0.044 0.000 1.107 154 S CB -0.352 62.846 63.200 -0.004 0.000 0.942 154 S HN 1.052 nan 8.310 nan 0.000 0.502 155 A N 3.789 126.524 122.820 -0.141 0.000 2.371 155 A HA 0.711 5.034 4.320 0.004 0.000 0.311 155 A C -0.392 177.104 177.584 -0.146 0.000 1.068 155 A CA -0.883 51.093 52.037 -0.102 0.000 0.744 155 A CB 0.510 19.480 19.000 -0.051 0.000 1.239 155 A HN 0.672 nan 8.150 nan 0.000 0.435 156 F N 1.325 121.277 119.950 0.002 0.000 2.602 156 F HA 0.252 4.781 4.527 0.004 0.000 0.367 156 F C 0.613 176.393 175.800 -0.033 0.000 1.126 156 F CA 0.843 58.862 58.000 0.032 0.000 1.321 156 F CB 0.355 39.499 39.000 0.241 0.000 1.094 156 F HN 0.351 nan 8.300 nan 0.000 0.594 157 L N 1.898 123.208 121.223 0.145 0.000 2.334 157 L HA 0.469 4.812 4.340 0.004 0.000 0.272 157 L C 0.994 177.978 176.870 0.190 0.000 1.020 157 L CA -0.979 53.842 54.840 -0.032 0.000 0.812 157 L CB 1.511 43.328 42.059 -0.403 0.000 1.264 157 L HN 0.727 nan 8.230 nan 0.000 0.439 158 G N 3.018 111.917 108.800 0.164 0.000 3.353 158 G HA2 0.398 4.361 3.960 0.004 0.000 0.247 158 G HA3 0.398 4.361 3.960 0.004 0.000 0.247 158 G C -0.129 174.942 174.900 0.285 0.000 1.025 158 G CA 0.071 45.344 45.100 0.289 0.000 1.863 158 G HN 0.354 nan 8.290 nan 0.000 0.635 159 I N 0.181 120.857 120.570 0.176 0.000 2.582 159 I HA 0.499 4.671 4.170 0.004 0.000 0.292 159 I C -0.451 175.710 176.117 0.074 0.000 1.066 159 I CA -0.575 60.808 61.300 0.137 0.000 1.053 159 I CB 2.769 40.812 38.000 0.073 0.000 1.241 159 I HN -0.041 nan 8.210 nan 0.000 0.421 160 T N 1.878 116.500 114.554 0.113 0.000 2.894 160 T HA 0.290 4.642 4.350 0.004 0.000 0.309 160 T C -0.870 173.774 174.700 -0.094 0.000 1.208 160 T CA -0.661 61.444 62.100 0.008 0.000 1.016 160 T CB 2.017 70.791 68.868 -0.156 0.000 1.192 160 T HN 0.737 nan 8.240 nan 0.000 0.491 161 D N 0.170 120.360 120.400 -0.350 0.000 2.788 161 D HA 0.121 4.763 4.640 0.004 0.000 0.289 161 D C 0.435 176.560 176.300 -0.293 0.000 1.340 161 D CA -0.334 53.340 54.000 -0.544 0.000 0.831 161 D CB 0.280 40.316 40.800 -1.274 0.000 1.103 161 D HN 0.610 nan 8.370 nan 0.000 0.476 162 E N -0.158 119.937 120.200 -0.174 0.000 2.347 162 E HA -0.036 4.317 4.350 0.004 0.000 0.196 162 E C 1.686 178.238 176.600 -0.081 0.000 1.008 162 E CA 0.360 56.695 56.400 -0.108 0.000 0.852 162 E CB 0.597 30.251 29.700 -0.077 0.000 0.783 162 E HN 0.163 nan 8.360 nan 0.000 0.505 163 V N 0.182 120.046 119.914 -0.084 0.000 2.725 163 V HA -0.022 4.101 4.120 0.004 0.000 0.247 163 V C 0.689 176.746 176.094 -0.062 0.000 1.058 163 V CA 1.026 63.292 62.300 -0.056 0.000 1.080 163 V CB 0.460 32.260 31.823 -0.039 0.000 0.713 163 V HN 0.073 nan 8.190 nan 0.000 0.465 164 T N 0.373 114.870 114.554 -0.095 0.000 3.483 164 T HA 0.204 4.557 4.350 0.004 0.000 0.329 164 T C -0.817 173.795 174.700 -0.147 0.000 1.014 164 T CA -0.637 61.409 62.100 -0.090 0.000 1.056 164 T CB 1.779 70.609 68.868 -0.063 0.000 1.090 164 T HN 0.118 nan 8.240 nan 0.000 0.460 165 E N 1.335 121.459 120.200 -0.128 0.000 2.502 165 E HA 0.265 4.617 4.350 0.004 0.000 0.261 165 E C 1.472 177.975 176.600 -0.162 0.000 0.974 165 E CA 1.661 57.965 56.400 -0.160 0.000 0.936 165 E CB 0.538 30.194 29.700 -0.073 0.000 0.926 165 E HN 1.083 nan 8.360 nan 0.000 0.459 166 G N 3.405 112.061 108.800 -0.240 0.000 2.396 166 G HA2 -0.290 3.672 3.960 0.004 0.000 0.242 166 G HA3 -0.290 3.672 3.960 0.004 0.000 0.242 166 G C 0.273 175.150 174.900 -0.038 0.000 1.069 166 G CA -0.008 45.050 45.100 -0.070 0.000 0.633 166 G HN 0.465 nan 8.290 nan 0.000 0.517 167 Q N 1.099 120.809 119.800 -0.149 0.000 2.681 167 Q HA 0.491 4.833 4.340 0.004 0.000 0.222 167 Q C -0.101 175.815 176.000 -0.140 0.000 1.258 167 Q CA -0.200 55.566 55.803 -0.061 0.000 1.014 167 Q CB -0.213 28.493 28.738 -0.053 0.000 1.384 167 Q HN 0.445 nan 8.270 nan 0.000 0.570 168 F N 1.622 121.607 119.950 0.058 0.000 2.496 168 F HA 0.182 4.711 4.527 0.004 0.000 0.344 168 F C 0.860 176.627 175.800 -0.056 0.000 1.155 168 F CA 0.439 58.464 58.000 0.043 0.000 1.302 168 F CB 0.541 39.628 39.000 0.146 0.000 1.159 168 F HN 0.216 nan 8.300 nan 0.000 0.595 169 M N 1.883 121.519 119.600 0.059 0.000 2.433 169 M HA 0.244 4.726 4.480 0.004 0.000 0.290 169 M C -1.349 174.956 176.300 0.008 0.000 1.173 169 M CA -0.956 54.329 55.300 -0.026 0.000 0.905 169 M CB 1.686 34.293 32.600 0.012 0.000 1.692 169 M HN 0.331 nan 8.290 nan 0.000 0.462 170 Y N 1.288 121.665 120.300 0.130 0.000 2.465 170 Y HA 0.120 4.672 4.550 0.004 0.000 0.331 170 Y C 1.717 177.673 175.900 0.092 0.000 1.102 170 Y CA -0.206 57.959 58.100 0.109 0.000 1.358 170 Y CB 0.233 38.752 38.460 0.099 0.000 1.213 170 Y HN 0.540 nan 8.280 nan 0.000 0.525 171 V N 0.033 120.108 119.914 0.268 0.000 2.828 171 V HA -0.242 3.881 4.120 0.004 0.000 0.260 171 V C 1.311 177.488 176.094 0.137 0.000 1.101 171 V CA 2.218 64.631 62.300 0.189 0.000 1.123 171 V CB -1.477 30.478 31.823 0.220 0.000 0.704 171 V HN 0.884 nan 8.190 nan 0.000 0.493 172 T N -2.180 112.461 114.554 0.145 0.000 3.100 172 T HA 0.508 4.861 4.350 0.004 0.000 0.253 172 T C 1.050 175.811 174.700 0.102 0.000 1.118 172 T CA 0.515 62.668 62.100 0.089 0.000 1.058 172 T CB -0.136 68.760 68.868 0.047 0.000 0.953 172 T HN 1.837 nan 8.240 nan 0.000 0.515 173 G N -0.554 108.335 108.800 0.148 0.000 3.069 173 G HA2 0.479 4.441 3.960 0.004 0.000 0.686 173 G HA3 0.479 4.441 3.960 0.004 0.000 0.686 173 G C -0.088 174.924 174.900 0.186 0.000 1.161 173 G CA -0.643 44.536 45.100 0.132 0.000 0.804 173 G HN 1.673 nan 8.290 nan 0.000 0.608 174 G N 0.622 109.519 108.800 0.162 0.000 2.525 174 G HA2 0.405 4.368 3.960 0.004 0.000 0.685 174 G HA3 0.405 4.368 3.960 0.004 0.000 0.685 174 G C -0.347 174.635 174.900 0.137 0.000 1.285 174 G CA -0.157 45.054 45.100 0.187 0.000 0.849 174 G HN 0.980 nan 8.290 nan 0.000 0.653 175 R N -0.232 120.325 120.500 0.095 0.000 2.490 175 R HA 0.453 4.795 4.340 0.004 0.000 0.278 175 R C 0.634 176.891 176.300 -0.072 0.000 1.069 175 R CA -0.826 55.281 56.100 0.012 0.000 1.080 175 R CB 1.157 31.484 30.300 0.046 0.000 1.030 175 R HN 0.638 nan 8.270 nan 0.000 0.491 176 L N 2.957 124.051 121.223 -0.214 0.000 2.559 176 L HA -0.048 4.294 4.340 0.004 0.000 0.274 176 L C 0.860 177.764 176.870 0.056 0.000 1.205 176 L CA 1.080 55.745 54.840 -0.291 0.000 0.907 176 L CB 0.690 42.702 42.059 -0.079 0.000 1.153 176 L HN 0.845 nan 8.230 nan 0.000 0.490 177 T N 2.506 117.210 114.554 0.251 0.000 3.608 177 T HA 0.120 4.472 4.350 0.004 0.000 0.213 177 T C 0.480 175.321 174.700 0.235 0.000 0.897 177 T CA 0.176 62.428 62.100 0.254 0.000 1.533 177 T CB -0.754 68.295 68.868 0.302 0.000 1.504 177 T HN 0.417 nan 8.240 nan 0.000 0.446 178 Y N 2.131 122.548 120.300 0.195 0.000 2.457 178 Y HA 0.488 5.040 4.550 0.004 0.000 0.341 178 Y C 0.073 175.972 175.900 -0.001 0.000 1.240 178 Y CA 0.068 58.226 58.100 0.098 0.000 1.437 178 Y CB 0.452 38.989 38.460 0.129 0.000 1.328 178 Y HN 0.483 nan 8.280 nan 0.000 0.588 179 S N 2.705 117.738 115.700 -1.112 0.000 2.565 179 S HA 0.330 4.803 4.470 0.004 0.000 0.269 179 S C -1.503 172.108 174.600 -1.649 0.000 1.153 179 S CA -0.897 56.474 58.200 -1.382 0.000 0.835 179 S CB 1.268 64.058 63.200 -0.683 0.000 1.122 179 S HN 0.736 nan 8.310 nan 0.000 0.462 180 N N 1.218 118.710 118.700 -2.014 0.000 2.604 180 N HA 0.267 5.010 4.740 0.004 0.000 0.284 180 N C -1.415 173.491 175.510 -1.006 0.000 1.716 180 N CA -0.344 51.964 53.050 -1.236 0.000 0.859 180 N CB 0.044 38.035 38.487 -0.827 0.000 1.403 180 N HN 0.551 nan 8.380 nan 0.000 0.501 181 W N 1.378 122.227 121.300 -0.752 0.000 1.979 181 W HA 0.208 4.870 4.660 0.003 0.000 0.359 181 W C 1.231 177.626 176.519 -0.207 0.000 1.354 181 W CA -0.101 57.038 57.345 -0.344 0.000 1.359 181 W CB 0.547 29.849 29.460 -0.264 0.000 1.248 181 W HN -0.019 nan 8.180 nan 0.000 0.641 182 K N 1.277 121.816 120.400 0.231 0.000 2.185 182 K HA 0.268 4.591 4.320 0.004 0.000 0.240 182 K C -0.274 176.363 176.600 0.061 0.000 0.983 182 K CA -0.862 55.486 56.287 0.101 0.000 0.873 182 K CB 0.817 33.378 32.500 0.102 0.000 1.118 182 K HN 0.398 nan 8.250 nan 0.000 0.441 183 K N 1.775 122.183 120.400 0.015 0.000 2.436 183 K HA -0.025 4.297 4.320 0.004 0.000 0.275 183 K C -0.772 175.818 176.600 -0.017 0.000 0.999 183 K CA 0.331 56.609 56.287 -0.015 0.000 0.980 183 K CB 0.437 32.926 32.500 -0.019 0.000 0.919 183 K HN 0.692 nan 8.250 nan 0.000 0.484 184 D N 0.383 120.757 120.400 -0.043 0.000 3.077 184 D HA -0.133 4.510 4.640 0.004 0.000 0.212 184 D C -0.894 175.375 176.300 -0.052 0.000 1.125 184 D CA 1.199 55.172 54.000 -0.044 0.000 0.970 184 D CB -0.521 40.262 40.800 -0.028 0.000 1.110 184 D HN 0.646 nan 8.370 nan 0.000 0.419 185 Q N 0.009 119.761 119.800 -0.080 0.000 2.337 185 Q HA 0.457 4.799 4.340 0.004 0.000 0.270 185 Q C -2.391 173.266 176.000 -0.571 0.000 1.043 185 Q CA -1.487 54.242 55.803 -0.124 0.000 0.794 185 Q CB 2.589 31.439 28.738 0.187 0.000 1.281 185 Q HN 0.086 nan 8.270 nan 0.000 0.446 186 P HA 0.158 nan 4.420 nan 0.000 0.285 186 P C -0.341 176.864 177.300 -0.159 0.000 1.259 186 P CA -0.226 62.568 63.100 -0.510 0.000 0.794 186 P CB 1.208 32.513 31.700 -0.658 0.000 0.940 187 D N 0.347 120.752 120.400 0.009 0.000 2.417 187 D HA -0.025 4.618 4.640 0.004 0.000 0.207 187 D C 0.306 176.702 176.300 0.160 0.000 1.075 187 D CA -0.042 54.000 54.000 0.071 0.000 0.851 187 D CB -0.831 40.021 40.800 0.086 0.000 0.976 187 D HN 0.321 nan 8.370 nan 0.000 0.505 188 D N -0.098 120.423 120.400 0.201 0.000 2.704 188 D HA -0.261 4.381 4.640 0.004 0.000 0.232 188 D C -1.048 175.432 176.300 0.300 0.000 1.183 188 D CA 0.322 54.465 54.000 0.238 0.000 0.647 188 D CB -1.490 39.413 40.800 0.171 0.000 1.013 188 D HN 0.425 nan 8.370 nan 0.000 0.415 189 W N 2.927 124.318 121.300 0.152 0.000 2.413 189 W HA 0.151 4.814 4.660 0.005 0.000 0.485 189 W C -0.539 176.106 176.519 0.210 0.000 0.967 189 W CA -0.488 56.956 57.345 0.164 0.000 1.797 189 W CB -0.813 28.739 29.460 0.152 0.000 1.654 189 W HN 0.268 nan 8.180 nan 0.000 0.351 190 Y N 4.861 125.049 120.300 -0.186 0.000 2.573 190 Y HA 0.396 4.949 4.550 0.005 0.000 0.346 190 Y C 0.968 176.449 175.900 -0.699 0.000 1.198 190 Y CA -0.126 57.754 58.100 -0.367 0.000 1.627 190 Y CB 0.176 38.523 38.460 -0.189 0.000 1.457 190 Y HN 0.509 nan 8.280 nan 0.000 0.483 191 G N 2.727 110.941 108.800 -0.976 0.000 4.211 191 G HA2 -0.118 3.845 3.960 0.004 0.000 0.192 191 G HA3 -0.118 3.845 3.960 0.004 0.000 0.192 191 G C 0.572 174.758 174.900 -1.190 0.000 0.951 191 G CA 0.168 44.647 45.100 -1.036 0.000 0.804 191 G HN 0.701 nan 8.290 nan 0.000 0.489 192 H N -0.582 117.890 119.070 -0.997 0.000 2.491 192 H HA 0.331 4.888 4.556 0.003 0.000 0.290 192 H C 2.146 177.370 175.328 -0.172 0.000 1.050 192 H CA 0.952 56.725 56.048 -0.458 0.000 1.309 192 H CB -0.116 29.575 29.762 -0.119 0.000 1.392 192 H HN 0.776 nan 8.280 nan 0.000 0.554 193 G N 0.274 108.858 108.800 -0.360 0.000 2.162 193 G HA2 -0.298 3.665 3.960 0.004 0.000 0.260 193 G HA3 -0.298 3.665 3.960 0.004 0.000 0.260 193 G C 0.806 175.718 174.900 0.020 0.000 0.976 193 G CA 0.620 45.644 45.100 -0.127 0.000 0.655 193 G HN 0.495 nan 8.290 nan 0.000 0.533 194 L N -0.343 121.012 121.223 0.220 0.000 2.638 194 L HA 0.517 4.860 4.340 0.004 0.000 0.232 194 L C 1.313 178.278 176.870 0.158 0.000 1.099 194 L CA 0.684 55.644 54.840 0.201 0.000 0.883 194 L CB 0.639 42.813 42.059 0.191 0.000 1.136 194 L HN 0.709 nan 8.230 nan 0.000 0.492 195 G N -0.325 108.590 108.800 0.191 0.000 2.681 195 G HA2 0.370 4.333 3.960 0.004 0.000 0.210 195 G HA3 0.370 4.333 3.960 0.004 0.000 0.210 195 G C 0.167 175.058 174.900 -0.016 0.000 3.399 195 G CA -0.387 44.760 45.100 0.078 0.000 0.649 195 G HN 0.337 nan 8.290 nan 0.000 0.428 196 G N 0.578 109.158 108.800 -0.368 0.000 2.582 196 G HA2 0.261 4.224 3.960 0.004 0.000 0.288 196 G HA3 0.261 4.224 3.960 0.004 0.000 0.288 196 G C 1.095 175.159 174.900 -1.392 0.000 1.247 196 G CA 1.087 45.613 45.100 -0.957 0.000 0.972 196 G HN 2.002 nan 8.290 nan 0.000 0.557 197 G N -1.146 107.146 108.800 -0.847 0.000 2.773 197 G HA2 0.583 4.545 3.960 0.004 0.000 0.186 197 G HA3 0.583 4.545 3.960 0.004 0.000 0.186 197 G C -0.404 174.558 174.900 0.104 0.000 1.411 197 G CA 0.257 45.181 45.100 -0.293 0.000 1.054 197 G HN 0.758 nan 8.290 nan 0.000 0.579 198 E N 0.302 120.594 120.200 0.154 0.000 2.121 198 E HA 0.252 4.605 4.350 0.004 0.000 0.255 198 E C -0.817 175.889 176.600 0.177 0.000 0.906 198 E CA -0.298 56.211 56.400 0.181 0.000 0.745 198 E CB 1.564 31.422 29.700 0.264 0.000 1.155 198 E HN 0.259 nan 8.360 nan 0.000 0.424 199 D N 0.854 121.311 120.400 0.095 0.000 2.379 199 D HA 0.061 4.704 4.640 0.004 0.000 0.208 199 D C 0.099 176.453 176.300 0.091 0.000 1.065 199 D CA 0.162 54.194 54.000 0.053 0.000 0.848 199 D CB 0.371 41.136 40.800 -0.058 0.000 0.949 199 D HN 0.277 nan 8.370 nan 0.000 0.509 200 c N -0.100 118.550 118.600 0.083 0.000 2.380 200 c HA 0.738 5.310 4.570 0.004 0.000 0.393 200 c C 0.061 174.245 174.090 0.156 0.000 1.284 200 c CA -0.669 55.658 56.329 -0.002 0.000 2.033 200 c CB 1.729 44.192 42.510 -0.077 0.000 2.165 200 c HN -0.057 nan 8.230 nan 0.000 0.540 201 V N 0.912 120.862 119.914 0.060 0.000 2.841 201 V HA 0.709 4.832 4.120 0.004 0.000 0.310 201 V C -0.287 175.703 176.094 -0.174 0.000 1.090 201 V CA -0.372 61.871 62.300 -0.095 0.000 0.930 201 V CB 1.837 33.450 31.823 -0.349 0.000 1.014 201 V HN 1.018 nan 8.190 nan 0.000 0.425 202 T N 1.401 115.779 114.554 -0.294 0.000 2.876 202 T HA 0.768 5.120 4.350 0.004 0.000 0.289 202 T C -0.644 173.842 174.700 -0.356 0.000 1.014 202 T CA -0.494 61.365 62.100 -0.402 0.000 0.986 202 T CB 2.169 70.641 68.868 -0.661 0.000 1.021 202 T HN 0.719 nan 8.240 nan 0.000 0.458 203 I N 3.386 123.740 120.570 -0.360 0.000 2.428 203 I HA 0.641 4.814 4.170 0.004 0.000 0.296 203 I C -0.059 175.976 176.117 -0.137 0.000 0.985 203 I CA -0.965 60.184 61.300 -0.252 0.000 1.260 203 I CB 1.091 38.907 38.000 -0.307 0.000 1.389 203 I HN 0.771 nan 8.210 nan 0.000 0.484 204 V N 2.880 122.767 119.914 -0.046 0.000 3.345 204 V HA 0.434 4.556 4.120 0.004 0.000 0.308 204 V C 0.849 176.936 176.094 -0.012 0.000 1.168 204 V CA -0.339 61.940 62.300 -0.036 0.000 1.024 204 V CB 1.171 32.981 31.823 -0.021 0.000 1.211 204 V HN 0.814 nan 8.190 nan 0.000 0.461 205 D N 1.567 121.962 120.400 -0.009 0.000 2.158 205 D HA -0.226 4.417 4.640 0.004 0.000 0.197 205 D C 1.485 177.789 176.300 0.006 0.000 0.995 205 D CA 2.403 56.401 54.000 -0.003 0.000 0.846 205 D CB -0.254 40.544 40.800 -0.003 0.000 0.941 205 D HN 0.908 nan 8.370 nan 0.000 0.456 206 N N -0.956 117.752 118.700 0.013 0.000 2.515 206 N HA 0.091 4.833 4.740 0.004 0.000 0.191 206 N C 1.482 177.015 175.510 0.038 0.000 1.182 206 N CA 1.025 54.087 53.050 0.020 0.000 0.879 206 N CB 0.036 38.533 38.487 0.017 0.000 0.984 206 N HN 0.248 nan 8.380 nan 0.000 0.453 207 G N -0.532 108.299 108.800 0.053 0.000 2.267 207 G HA2 -0.309 3.653 3.960 0.004 0.000 0.257 207 G HA3 -0.309 3.653 3.960 0.004 0.000 0.257 207 G C -0.040 174.975 174.900 0.193 0.000 0.998 207 G CA 0.429 45.591 45.100 0.103 0.000 0.620 207 G HN 0.368 nan 8.290 nan 0.000 0.529 208 L N -0.057 121.244 121.223 0.130 0.000 2.473 208 L HA 0.449 4.791 4.340 0.004 0.000 0.268 208 L C 0.700 177.749 176.870 0.298 0.000 1.215 208 L CA -0.580 54.340 54.840 0.134 0.000 0.823 208 L CB 0.231 42.328 42.059 0.062 0.000 1.099 208 L HN 0.200 nan 8.230 nan 0.000 0.483 209 W N 1.115 122.332 121.300 -0.137 0.000 2.578 209 W HA 0.467 5.131 4.660 0.006 0.000 0.346 209 W C -0.135 176.352 176.519 -0.054 0.000 1.075 209 W CA -1.217 55.979 57.345 -0.248 0.000 1.233 209 W CB 0.681 29.750 29.460 -0.651 0.000 1.358 209 W HN 0.373 nan 8.180 nan 0.000 0.574 210 N N 1.182 119.985 118.700 0.172 0.000 2.287 210 N HA 0.197 4.940 4.740 0.004 0.000 0.289 210 N C -1.544 174.124 175.510 0.264 0.000 1.066 210 N CA -0.539 52.672 53.050 0.269 0.000 0.841 210 N CB 1.513 40.069 38.487 0.116 0.000 1.599 210 N HN 0.313 nan 8.380 nan 0.000 0.476 211 D N 2.971 123.666 120.400 0.491 0.000 2.317 211 D HA 0.242 4.885 4.640 0.004 0.000 0.252 211 D C -0.506 175.949 176.300 0.258 0.000 1.174 211 D CA -0.061 54.196 54.000 0.428 0.000 0.866 211 D CB 0.720 41.868 40.800 0.579 0.000 1.127 211 D HN 0.453 nan 8.370 nan 0.000 0.467 212 I N 1.120 121.798 120.570 0.179 0.000 2.740 212 I HA 0.235 4.408 4.170 0.004 0.000 0.303 212 I C -0.070 176.132 176.117 0.141 0.000 1.044 212 I CA -0.718 60.659 61.300 0.129 0.000 1.064 212 I CB 2.123 40.116 38.000 -0.011 0.000 1.249 212 I HN 0.446 nan 8.210 nan 0.000 0.433 213 S N 4.042 119.773 115.700 0.050 0.000 2.558 213 S HA -0.035 4.438 4.470 0.004 0.000 0.293 213 S C 1.188 175.852 174.600 0.107 0.000 1.292 213 S CA -0.130 58.036 58.200 -0.057 0.000 1.063 213 S CB 0.108 63.005 63.200 -0.506 0.000 0.831 213 S HN 0.796 nan 8.310 nan 0.000 0.499 214 c N 4.290 122.926 118.600 0.061 0.000 2.472 214 c HA 0.045 4.618 4.570 0.004 0.000 0.278 214 c C 2.421 176.582 174.090 0.119 0.000 1.447 214 c CA -0.201 56.166 56.329 0.064 0.000 1.773 214 c CB -1.156 41.307 42.510 -0.078 0.000 1.793 214 c HN 0.804 nan 8.230 nan 0.000 0.544 215 Q N 1.194 121.044 119.800 0.083 0.000 2.331 215 Q HA 0.210 4.553 4.340 0.004 0.000 0.203 215 Q C 1.252 177.328 176.000 0.127 0.000 0.944 215 Q CA 0.538 56.387 55.803 0.076 0.000 0.892 215 Q CB -0.556 28.199 28.738 0.027 0.000 0.983 215 Q HN 0.672 nan 8.270 nan 0.000 0.482 216 A N 1.301 124.231 122.820 0.184 0.000 2.425 216 A HA 0.283 4.605 4.320 0.004 0.000 0.242 216 A C 0.025 177.781 177.584 0.285 0.000 1.077 216 A CA -0.157 51.990 52.037 0.183 0.000 0.781 216 A CB 0.407 19.527 19.000 0.199 0.000 1.020 216 A HN 0.111 nan 8.150 nan 0.000 0.494 217 S N 1.709 117.418 115.700 0.015 0.000 2.457 217 S HA 0.550 5.023 4.470 0.004 0.000 0.289 217 S C -0.390 173.937 174.600 -0.455 0.000 1.163 217 S CA -0.390 57.801 58.200 -0.015 0.000 1.078 217 S CB 0.157 63.332 63.200 -0.042 0.000 0.987 217 S HN 0.706 nan 8.310 nan 0.000 0.482 218 H N 0.456 119.542 119.070 0.026 0.000 2.985 218 H HA 0.316 4.874 4.556 0.005 0.000 0.360 218 H C -0.298 175.018 175.328 -0.020 0.000 1.221 218 H CA -0.638 55.282 56.048 -0.215 0.000 1.121 218 H CB 1.304 30.559 29.762 -0.845 0.000 1.854 218 H HN 0.416 nan 8.280 nan 0.000 0.551 219 T N 1.414 116.010 114.554 0.070 0.000 2.908 219 T HA 0.211 4.564 4.350 0.004 0.000 0.301 219 T C 0.484 175.250 174.700 0.109 0.000 1.019 219 T CA -0.079 62.069 62.100 0.080 0.000 1.152 219 T CB 0.011 68.918 68.868 0.066 0.000 0.966 219 T HN 0.541 nan 8.240 nan 0.000 0.540 220 A N 3.743 126.614 122.820 0.085 0.000 2.302 220 A HA 0.565 4.887 4.320 0.004 0.000 0.295 220 A C -0.216 177.368 177.584 0.000 0.000 1.235 220 A CA -0.565 51.506 52.037 0.056 0.000 0.876 220 A CB 0.325 19.341 19.000 0.026 0.000 1.133 220 A HN 0.696 nan 8.150 nan 0.000 0.533 221 V N 3.501 123.409 119.914 -0.011 0.000 2.447 221 V HA 0.234 4.357 4.120 0.004 0.000 0.292 221 V C -0.228 175.835 176.094 -0.050 0.000 1.021 221 V CA -0.619 61.659 62.300 -0.037 0.000 0.850 221 V CB 1.013 32.808 31.823 -0.047 0.000 1.005 221 V HN 1.054 nan 8.190 nan 0.000 0.426 222 c N 3.963 122.513 118.600 -0.085 0.000 2.335 222 c HA 0.802 5.374 4.570 0.004 0.000 0.363 222 c C 0.295 174.210 174.090 -0.291 0.000 1.198 222 c CA -0.650 55.539 56.329 -0.233 0.000 2.279 222 c CB 1.006 43.315 42.510 -0.334 0.000 2.334 222 c HN 1.007 nan 8.230 nan 0.000 0.559 223 E N 0.212 120.096 120.200 -0.527 0.000 2.288 223 E HA 0.769 5.121 4.350 0.004 0.000 0.268 223 E C -1.820 174.238 176.600 -0.904 0.000 0.885 223 E CA -0.436 55.653 56.400 -0.520 0.000 0.767 223 E CB 1.248 30.809 29.700 -0.232 0.000 1.220 223 E HN 0.492 nan 8.360 nan 0.000 0.427 224 F N 0.618 120.430 119.950 -0.230 0.000 2.563 224 F HA 0.454 4.983 4.527 0.004 0.000 0.316 224 F C -2.222 173.527 175.800 -0.084 0.000 1.076 224 F CA -2.560 55.389 58.000 -0.085 0.000 0.921 224 F CB 1.770 40.795 39.000 0.043 0.000 1.209 224 F HN 0.331 nan 8.300 nan 0.000 0.462 225 P HA 0.078 nan 4.420 nan 0.000 0.267 225 P C -0.560 176.762 177.300 0.037 0.000 1.201 225 P CA 0.010 63.128 63.100 0.030 0.000 0.775 225 P CB 0.422 32.148 31.700 0.043 0.000 0.854 226 A N 0.000 122.818 122.820 -0.004 0.000 2.254 226 A HA 0.000 4.323 4.320 0.004 0.000 0.244 226 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 226 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486