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 1afa_1_1 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 1.022 121.590 120.570 -0.002 0.000 2.145 74 I HA -0.321 3.850 4.170 0.001 0.000 0.244 74 I C 2.051 178.167 176.117 -0.003 0.000 1.075 74 I CA 2.740 64.039 61.300 -0.002 0.000 1.332 74 I CB -0.082 37.917 38.000 -0.002 0.000 1.033 74 I HN 0.626 nan 8.210 nan 0.000 0.410 75 E N -0.318 119.880 120.200 -0.002 0.000 2.106 75 E HA -0.169 4.182 4.350 0.001 0.000 0.192 75 E C 2.165 178.763 176.600 -0.003 0.000 0.984 75 E CA 1.264 57.662 56.400 -0.003 0.000 0.806 75 E CB 0.026 29.725 29.700 -0.003 0.000 0.750 75 E HN 0.393 nan 8.360 nan 0.000 0.458 76 V N 1.382 121.294 119.914 -0.003 0.000 2.427 76 V HA -0.243 3.878 4.120 0.001 0.000 0.248 76 V C 2.021 178.113 176.094 -0.003 0.000 1.051 76 V CA 1.642 63.940 62.300 -0.003 0.000 1.048 76 V CB -0.267 31.554 31.823 -0.003 0.000 0.666 76 V HN 0.184 nan 8.190 nan 0.000 0.456 77 K N -0.336 120.062 120.400 -0.003 0.000 2.057 77 K HA -0.101 4.220 4.320 0.001 0.000 0.207 77 K C 2.122 178.720 176.600 -0.004 0.000 1.049 77 K CA 1.280 57.565 56.287 -0.003 0.000 0.931 77 K CB -0.264 32.234 32.500 -0.003 0.000 0.714 77 K HN 0.340 nan 8.250 nan 0.000 0.440 78 L N 0.442 121.663 121.223 -0.004 0.000 2.046 78 L HA -0.193 4.148 4.340 0.001 0.000 0.208 78 L C 2.551 179.418 176.870 -0.004 0.000 1.077 78 L CA 1.106 55.943 54.840 -0.004 0.000 0.747 78 L CB -0.491 41.566 42.059 -0.003 0.000 0.896 78 L HN 0.228 nan 8.230 nan 0.000 0.432 79 A N 0.101 122.919 122.820 -0.004 0.000 1.930 79 A HA -0.254 4.067 4.320 0.001 0.000 0.217 79 A C 2.003 179.584 177.584 -0.005 0.000 1.175 79 A CA 2.063 54.098 52.037 -0.005 0.000 0.627 79 A CB -0.694 18.304 19.000 -0.004 0.000 0.815 79 A HN 0.498 nan 8.150 nan 0.000 0.443 80 N N -0.571 118.126 118.700 -0.005 0.000 2.142 80 N HA -0.149 4.592 4.740 0.001 0.000 0.186 80 N C 1.760 177.267 175.510 -0.006 0.000 1.023 80 N CA 1.915 54.962 53.050 -0.005 0.000 0.852 80 N CB -0.355 38.129 38.487 -0.005 0.000 0.998 80 N HN 0.499 nan 8.380 nan 0.000 0.424 81 M N 0.159 119.756 119.600 -0.005 0.000 2.117 81 M HA -0.133 4.347 4.480 0.001 0.000 0.262 81 M C 1.658 177.954 176.300 -0.006 0.000 1.065 81 M CA 1.593 56.890 55.300 -0.006 0.000 1.114 81 M CB -0.087 32.510 32.600 -0.005 0.000 1.361 81 M HN 0.220 nan 8.290 nan 0.000 0.408 82 E N -0.087 120.110 120.200 -0.006 0.000 2.110 82 E HA -0.179 4.172 4.350 0.001 0.000 0.193 82 E C 1.918 178.514 176.600 -0.008 0.000 0.988 82 E CA 1.248 57.645 56.400 -0.007 0.000 0.804 82 E CB -0.133 29.563 29.700 -0.006 0.000 0.745 82 E HN 0.660 nan 8.360 nan 0.000 0.458 83 A N 1.268 124.083 122.820 -0.007 0.000 1.930 83 A HA -0.176 4.144 4.320 0.001 0.000 0.217 83 A C 1.941 179.520 177.584 -0.009 0.000 1.175 83 A CA 1.032 53.064 52.037 -0.008 0.000 0.627 83 A CB -0.184 18.811 19.000 -0.008 0.000 0.815 83 A HN 0.081 nan 8.150 nan 0.000 0.443 84 E N 0.013 120.208 120.200 -0.009 0.000 2.072 84 E HA -0.135 4.216 4.350 0.001 0.000 0.191 84 E C 2.003 178.596 176.600 -0.010 0.000 0.985 84 E CA 1.030 57.424 56.400 -0.009 0.000 0.801 84 E CB -0.362 29.334 29.700 -0.008 0.000 0.750 84 E HN 0.711 nan 8.360 nan 0.000 0.452 85 I N 1.772 122.336 120.570 -0.010 0.000 2.179 85 I HA -0.285 3.886 4.170 0.001 0.000 0.242 85 I C 2.040 178.149 176.117 -0.013 0.000 1.088 85 I CA 0.906 62.200 61.300 -0.011 0.000 1.357 85 I CB -0.272 37.722 38.000 -0.009 0.000 1.051 85 I HN 0.041 nan 8.210 nan 0.000 0.409 86 N N 0.435 119.128 118.700 -0.012 0.000 2.120 86 N HA -0.157 4.584 4.740 0.001 0.000 0.188 86 N C 1.939 177.439 175.510 -0.016 0.000 1.024 86 N CA 2.139 55.181 53.050 -0.013 0.000 0.852 86 N CB -0.686 37.794 38.487 -0.012 0.000 1.003 86 N HN 0.472 nan 8.380 nan 0.000 0.424 87 T N -0.798 113.747 114.554 -0.015 0.000 2.821 87 T HA -0.081 4.270 4.350 0.001 0.000 0.267 87 T C 2.004 176.693 174.700 -0.019 0.000 1.046 87 T CA 0.609 62.699 62.100 -0.016 0.000 1.139 87 T CB -0.492 68.367 68.868 -0.014 0.000 0.871 87 T HN 0.032 nan 8.240 nan 0.000 0.454 88 L N 0.944 122.156 121.223 -0.018 0.000 2.056 88 L HA 0.129 4.469 4.340 0.001 0.000 0.207 88 L C 2.558 179.413 176.870 -0.025 0.000 1.078 88 L CA 1.671 56.498 54.840 -0.021 0.000 0.749 88 L CB -0.530 41.518 42.059 -0.018 0.000 0.901 88 L HN 0.161 nan 8.230 nan 0.000 0.433 89 K N -1.101 119.285 120.400 -0.023 0.000 2.057 89 K HA -0.109 4.212 4.320 0.001 0.000 0.207 89 K C 2.046 178.628 176.600 -0.030 0.000 1.049 89 K CA 1.583 57.854 56.287 -0.026 0.000 0.931 89 K CB -0.205 32.282 32.500 -0.021 0.000 0.714 89 K HN 0.323 nan 8.250 nan 0.000 0.440 90 S N 1.376 117.059 115.700 -0.028 0.000 2.356 90 S HA -0.131 4.340 4.470 0.001 0.000 0.223 90 S C 1.766 176.344 174.600 -0.037 0.000 1.032 90 S CA 1.236 59.418 58.200 -0.030 0.000 1.005 90 S CB -0.124 63.060 63.200 -0.026 0.000 0.867 90 S HN 0.272 nan 8.310 nan 0.000 0.449 91 K N 0.530 120.909 120.400 -0.035 0.000 2.097 91 K HA -0.012 4.309 4.320 0.001 0.000 0.206 91 K C 2.118 178.686 176.600 -0.054 0.000 1.049 91 K CA 0.910 57.174 56.287 -0.039 0.000 0.933 91 K CB -0.348 32.134 32.500 -0.031 0.000 0.717 91 K HN 0.181 nan 8.250 nan 0.000 0.442 92 L N 1.730 122.920 121.223 -0.056 0.000 2.093 92 L HA -0.153 4.187 4.340 0.001 0.000 0.208 92 L C 2.206 179.021 176.870 -0.090 0.000 1.085 92 L CA 1.841 56.634 54.840 -0.078 0.000 0.755 92 L CB -0.417 41.603 42.059 -0.065 0.000 0.904 92 L HN 0.089 nan 8.230 nan 0.000 0.435 93 E N -0.495 119.665 120.200 -0.067 0.000 2.110 93 E HA -0.252 4.099 4.350 0.001 0.000 0.193 93 E C 2.052 178.608 176.600 -0.072 0.000 0.988 93 E CA 1.615 57.976 56.400 -0.064 0.000 0.804 93 E CB -0.548 29.124 29.700 -0.046 0.000 0.745 93 E HN 0.412 nan 8.360 nan 0.000 0.458 94 L N 0.326 121.508 121.223 -0.067 0.000 2.056 94 L HA -0.092 4.248 4.340 0.001 0.000 0.207 94 L C 2.187 179.011 176.870 -0.076 0.000 1.078 94 L CA 2.261 57.062 54.840 -0.065 0.000 0.749 94 L CB -1.048 40.979 42.059 -0.053 0.000 0.901 94 L HN 0.167 nan 8.230 nan 0.000 0.433 95 T N -0.131 114.360 114.554 -0.106 0.000 2.684 95 T HA -0.208 4.142 4.350 0.001 0.000 0.267 95 T C 1.699 176.227 174.700 -0.287 0.000 1.036 95 T CA 2.093 64.085 62.100 -0.179 0.000 1.148 95 T CB -0.524 68.200 68.868 -0.240 0.000 0.863 95 T HN 0.513 nan 8.240 nan 0.000 0.436 96 N N 0.383 118.936 118.700 -0.245 0.000 2.104 96 N HA -0.083 4.657 4.740 0.001 0.000 0.190 96 N C 2.012 177.470 175.510 -0.088 0.000 1.024 96 N CA 0.900 53.834 53.050 -0.193 0.000 0.853 96 N CB -0.029 38.380 38.487 -0.131 0.000 1.008 96 N HN 0.366 nan 8.380 nan 0.000 0.424 97 K N 0.560 120.917 120.400 -0.071 0.000 2.026 97 K HA -0.124 4.197 4.320 0.001 0.000 0.208 97 K C 1.986 178.583 176.600 -0.005 0.000 1.048 97 K CA 0.792 57.047 56.287 -0.053 0.000 0.929 97 K CB -0.264 32.197 32.500 -0.066 0.000 0.713 97 K HN 0.087 nan 8.250 nan 0.000 0.439 98 L N 1.105 122.342 121.223 0.022 0.000 2.046 98 L HA -0.183 4.158 4.340 0.001 0.000 0.208 98 L C 2.008 179.006 176.870 0.213 0.000 1.077 98 L CA 1.990 56.895 54.840 0.108 0.000 0.747 98 L CB -0.692 41.434 42.059 0.112 0.000 0.896 98 L HN 0.193 nan 8.230 nan 0.000 0.432 99 H N -0.289 118.779 119.070 -0.003 0.000 2.321 99 H HA -0.015 4.542 4.556 0.001 0.000 0.300 99 H C 2.202 177.496 175.328 -0.057 0.000 1.087 99 H CA 1.437 57.478 56.048 -0.012 0.000 1.319 99 H CB -0.768 28.980 29.762 -0.023 0.000 1.379 99 H HN 0.483 nan 8.280 nan 0.000 0.501 100 A N 0.421 123.233 122.820 -0.014 0.000 1.877 100 A HA -0.193 4.127 4.320 0.001 0.000 0.216 100 A C 2.302 179.692 177.584 -0.323 0.000 1.186 100 A CA 1.557 53.356 52.037 -0.397 0.000 0.620 100 A CB -1.133 17.513 19.000 -0.589 0.000 0.822 100 A HN 0.392 nan 8.150 nan 0.000 0.443 101 F N 2.137 121.938 119.950 -0.247 0.000 2.065 101 F HA -0.259 4.268 4.527 0.001 0.000 0.298 101 F C 2.806 178.537 175.800 -0.114 0.000 1.112 101 F CA 2.336 60.236 58.000 -0.167 0.000 1.212 101 F CB -0.493 38.447 39.000 -0.101 0.000 0.975 101 F HN 0.321 nan 8.300 nan 0.000 0.476 102 S N -0.462 115.226 115.700 -0.020 0.000 2.442 102 S HA -0.171 4.300 4.470 0.001 0.000 0.236 102 S C 1.703 176.229 174.600 -0.123 0.000 1.007 102 S CA 1.138 59.274 58.200 -0.107 0.000 0.965 102 S CB -0.492 62.697 63.200 -0.018 0.000 0.773 102 S HN 0.335 nan 8.310 nan 0.000 0.504 103 M N 1.047 120.594 119.600 -0.088 0.000 2.563 103 M HA 0.305 4.786 4.480 0.001 0.000 0.231 103 M C 1.598 177.905 176.300 0.012 0.000 1.136 103 M CA 0.237 55.541 55.300 0.008 0.000 1.026 103 M CB -0.922 31.773 32.600 0.158 0.000 1.597 103 M HN 0.663 nan 8.290 nan 0.000 0.495 104 G N 0.943 109.663 108.800 -0.135 0.000 2.141 104 G HA2 -0.245 3.716 3.960 0.001 0.000 0.231 104 G HA3 -0.245 3.716 3.960 0.001 0.000 0.231 104 G C 0.278 175.117 174.900 -0.101 0.000 0.984 104 G CA 0.100 45.130 45.100 -0.116 0.000 0.660 104 G HN 0.453 nan 8.290 nan 0.000 0.525 105 K N 0.895 121.134 120.400 -0.268 0.000 2.416 105 K HA 0.317 4.637 4.320 0.001 0.000 0.283 105 K C 0.281 176.812 176.600 -0.114 0.000 1.037 105 K CA -0.138 55.978 56.287 -0.284 0.000 0.995 105 K CB 0.293 32.336 32.500 -0.763 0.000 0.938 105 K HN -0.013 nan 8.250 nan 0.000 0.475 106 K N 2.191 122.580 120.400 -0.018 0.000 2.118 106 K HA 0.140 4.461 4.320 0.001 0.000 0.267 106 K C -0.372 176.242 176.600 0.023 0.000 0.991 106 K CA -0.439 55.857 56.287 0.014 0.000 0.916 106 K CB 1.544 34.066 32.500 0.037 0.000 1.041 106 K HN 0.578 nan 8.250 nan 0.000 0.455 107 S N 0.843 116.566 115.700 0.039 0.000 2.673 107 S HA 0.103 4.574 4.470 0.001 0.000 0.308 107 S C 1.279 175.894 174.600 0.024 0.000 1.246 107 S CA 0.910 59.129 58.200 0.032 0.000 1.077 107 S CB -0.386 62.835 63.200 0.035 0.000 0.814 107 S HN 0.829 nan 8.310 nan 0.000 0.503 108 G N 2.536 111.347 108.800 0.017 0.000 2.175 108 G HA2 -0.255 3.706 3.960 0.001 0.000 0.265 108 G HA3 -0.255 3.706 3.960 0.001 0.000 0.265 108 G C -0.057 174.859 174.900 0.026 0.000 0.979 108 G CA 0.247 45.358 45.100 0.019 0.000 0.663 108 G HN 0.547 nan 8.290 nan 0.000 0.533 109 K N 0.665 121.086 120.400 0.035 0.000 2.156 109 K HA 0.417 4.738 4.320 0.001 0.000 0.254 109 K C 0.704 177.339 176.600 0.058 0.000 0.950 109 K CA -0.718 55.598 56.287 0.048 0.000 0.849 109 K CB 1.616 34.155 32.500 0.065 0.000 1.100 109 K HN 0.587 nan 8.250 nan 0.000 0.434 110 K N 1.032 121.443 120.400 0.019 0.000 2.258 110 K HA 0.296 4.616 4.320 0.001 0.000 0.264 110 K C -0.170 176.354 176.600 -0.126 0.000 1.007 110 K CA -0.287 55.965 56.287 -0.058 0.000 0.941 110 K CB 0.148 32.538 32.500 -0.185 0.000 0.966 110 K HN 0.432 nan 8.250 nan 0.000 0.480 111 F N -0.341 119.364 119.950 -0.408 0.000 2.577 111 F HA 0.664 5.191 4.527 0.001 0.000 0.318 111 F C -1.544 173.908 175.800 -0.582 0.000 1.065 111 F CA -1.860 55.900 58.000 -0.400 0.000 0.929 111 F CB 0.924 39.876 39.000 -0.081 0.000 1.237 111 F HN 0.344 nan 8.300 nan 0.000 0.468 112 F N 1.689 121.669 119.950 0.050 0.000 2.480 112 F HA 0.793 5.321 4.527 0.001 0.000 0.329 112 F C -0.510 175.295 175.800 0.009 0.000 1.091 112 F CA -1.205 56.758 58.000 -0.061 0.000 0.972 112 F CB 2.104 41.092 39.000 -0.019 0.000 1.150 112 F HN 0.445 nan 8.300 nan 0.000 0.467 113 V N 0.816 120.808 119.914 0.131 0.000 2.971 113 V HA 0.751 4.871 4.120 0.001 0.000 0.309 113 V C -0.613 175.508 176.094 0.046 0.000 1.130 113 V CA -0.686 61.683 62.300 0.115 0.000 0.964 113 V CB 2.240 34.151 31.823 0.147 0.000 1.029 113 V HN 0.838 nan 8.190 nan 0.000 0.427 114 T N 1.032 115.556 114.554 -0.051 0.000 2.900 114 T HA 0.378 4.729 4.350 0.001 0.000 0.303 114 T C 0.052 174.603 174.700 -0.250 0.000 1.142 114 T CA -0.312 61.697 62.100 -0.150 0.000 1.007 114 T CB 1.598 70.323 68.868 -0.239 0.000 1.156 114 T HN 0.889 nan 8.240 nan 0.000 0.490 115 N N 1.899 120.506 118.700 -0.155 0.000 2.236 115 N HA 0.068 4.808 4.740 0.001 0.000 0.196 115 N C 0.272 175.776 175.510 -0.010 0.000 1.114 115 N CA 0.055 53.061 53.050 -0.074 0.000 0.859 115 N CB -0.361 38.131 38.487 0.008 0.000 0.982 115 N HN 0.810 nan 8.380 nan 0.000 0.493 116 H N -1.078 118.016 119.070 0.041 0.000 2.936 116 H HA -0.155 4.402 4.556 0.001 0.000 0.276 116 H C -0.675 174.669 175.328 0.027 0.000 1.216 116 H CA 1.092 57.159 56.048 0.031 0.000 1.132 116 H CB -1.755 28.022 29.762 0.024 0.000 1.303 116 H HN 0.632 nan 8.280 nan 0.000 0.370 117 E N 0.898 121.155 120.200 0.096 0.000 2.204 117 E HA 0.462 4.813 4.350 0.001 0.000 0.276 117 E C -0.092 176.548 176.600 0.067 0.000 0.974 117 E CA -0.711 55.733 56.400 0.073 0.000 0.815 117 E CB 1.195 30.928 29.700 0.055 0.000 1.119 117 E HN 0.228 nan 8.360 nan 0.000 0.393 118 R N 3.979 124.509 120.500 0.051 0.000 2.407 118 R HA 0.545 4.886 4.340 0.001 0.000 0.303 118 R C -0.155 176.181 176.300 0.060 0.000 0.981 118 R CA -0.316 55.809 56.100 0.042 0.000 0.905 118 R CB 1.348 31.636 30.300 -0.020 0.000 1.099 118 R HN 0.564 nan 8.270 nan 0.000 0.459 119 M N -0.127 119.548 119.600 0.125 0.000 2.833 119 M HA 0.531 5.012 4.480 0.001 0.000 0.270 119 M C -3.002 173.462 176.300 0.273 0.000 1.209 119 M CA -2.513 52.869 55.300 0.137 0.000 0.826 119 M CB 2.269 34.923 32.600 0.090 0.000 1.657 119 M HN 0.152 nan 8.290 nan 0.000 0.492 120 P HA 0.166 nan 4.420 nan 0.000 0.272 120 P C 0.053 177.370 177.300 0.029 0.000 1.223 120 P CA -0.265 62.961 63.100 0.210 0.000 0.784 120 P CB 0.308 32.069 31.700 0.101 0.000 0.923 121 F N 2.740 122.393 119.950 -0.495 0.000 2.085 121 F HA -0.317 4.210 4.527 0.001 0.000 0.299 121 F C 2.180 177.765 175.800 -0.358 0.000 1.096 121 F CA 2.731 60.215 58.000 -0.859 0.000 1.227 121 F CB -1.006 37.364 39.000 -1.050 0.000 0.983 121 F HN 0.318 nan 8.300 nan 0.000 0.482 122 S N -0.246 115.295 115.700 -0.266 0.000 2.400 122 S HA -0.221 4.250 4.470 0.001 0.000 0.232 122 S C 1.985 176.436 174.600 -0.248 0.000 1.025 122 S CA 1.195 59.240 58.200 -0.258 0.000 0.993 122 S CB -0.530 62.617 63.200 -0.088 0.000 0.808 122 S HN 0.366 nan 8.310 nan 0.000 0.478 123 K N 1.185 121.481 120.400 -0.174 0.000 2.062 123 K HA 0.157 4.478 4.320 0.001 0.000 0.205 123 K C 2.329 178.842 176.600 -0.145 0.000 1.051 123 K CA 1.031 57.250 56.287 -0.113 0.000 0.941 123 K CB -1.105 31.372 32.500 -0.039 0.000 0.719 123 K HN 0.386 nan 8.250 nan 0.000 0.440 124 V N 2.622 122.424 119.914 -0.187 0.000 2.287 124 V HA -0.254 3.867 4.120 0.001 0.000 0.248 124 V C 2.423 178.358 176.094 -0.266 0.000 1.053 124 V CA 1.688 63.885 62.300 -0.172 0.000 1.027 124 V CB -0.406 31.339 31.823 -0.131 0.000 0.646 124 V HN 0.288 nan 8.190 nan 0.000 0.447 125 K N 0.273 120.390 120.400 -0.470 0.000 2.020 125 K HA -0.219 4.102 4.320 0.001 0.000 0.212 125 K C 2.343 178.803 176.600 -0.235 0.000 1.050 125 K CA 1.794 57.828 56.287 -0.422 0.000 0.929 125 K CB -0.701 31.465 32.500 -0.556 0.000 0.714 125 K HN 0.490 nan 8.250 nan 0.000 0.443 126 A N 1.857 124.559 122.820 -0.196 0.000 1.883 126 A HA -0.169 4.152 4.320 0.001 0.000 0.217 126 A C 2.264 179.797 177.584 -0.085 0.000 1.186 126 A CA 1.363 53.330 52.037 -0.117 0.000 0.624 126 A CB -0.734 18.209 19.000 -0.094 0.000 0.822 126 A HN 0.304 nan 8.150 nan 0.000 0.444 127 L N -0.402 120.772 121.223 -0.082 0.000 1.970 127 L HA -0.258 4.083 4.340 0.001 0.000 0.212 127 L C 2.602 179.449 176.870 -0.039 0.000 1.071 127 L CA 2.294 57.107 54.840 -0.046 0.000 0.751 127 L CB -0.490 41.548 42.059 -0.035 0.000 0.889 127 L HN 0.504 nan 8.230 nan 0.000 0.432 128 c N -0.969 117.586 118.600 -0.075 0.000 2.413 128 c HA -0.159 4.412 4.570 0.001 0.000 0.277 128 c C 3.253 177.298 174.090 -0.076 0.000 1.265 128 c CA 1.190 57.464 56.329 -0.092 0.000 1.752 128 c CB -1.009 41.399 42.510 -0.170 0.000 1.998 128 c HN 0.708 nan 8.230 nan 0.000 0.489 129 S N 0.174 115.825 115.700 -0.081 0.000 2.368 129 S HA -0.213 4.258 4.470 0.001 0.000 0.225 129 S C 1.949 176.538 174.600 -0.017 0.000 1.030 129 S CA 1.767 59.932 58.200 -0.058 0.000 0.999 129 S CB -0.397 62.763 63.200 -0.067 0.000 0.844 129 S HN 0.751 nan 8.310 nan 0.000 0.459 130 E N 0.035 120.228 120.200 -0.012 0.000 2.204 130 E HA -0.050 4.301 4.350 0.001 0.000 0.195 130 E C 1.476 178.099 176.600 0.040 0.000 0.990 130 E CA 0.810 57.215 56.400 0.008 0.000 0.821 130 E CB -0.065 29.636 29.700 0.003 0.000 0.750 130 E HN 0.542 nan 8.360 nan 0.000 0.477 131 L N -0.037 121.230 121.223 0.073 0.000 2.592 131 L HA 0.169 4.510 4.340 0.001 0.000 0.227 131 L C 0.193 177.204 176.870 0.235 0.000 1.127 131 L CA -0.179 54.756 54.840 0.157 0.000 0.884 131 L CB 0.199 42.413 42.059 0.258 0.000 1.065 131 L HN 0.035 nan 8.230 nan 0.000 0.457 132 R N 0.013 120.592 120.500 0.131 0.000 3.656 132 R HA -0.135 4.206 4.340 0.001 0.000 0.297 132 R C 0.083 176.463 176.300 0.133 0.000 1.166 132 R CA 0.751 56.920 56.100 0.115 0.000 0.799 132 R CB -2.419 27.950 30.300 0.114 0.000 1.285 132 R HN 0.497 nan 8.270 nan 0.000 0.477 133 G N -1.935 106.849 108.800 -0.027 0.000 3.175 133 G HA2 0.776 4.737 3.960 0.001 0.000 0.255 133 G HA3 0.776 4.737 3.960 0.001 0.000 0.255 133 G C -0.497 174.201 174.900 -0.338 0.000 1.352 133 G CA 0.212 45.027 45.100 -0.475 0.000 1.037 133 G HN 0.315 nan 8.290 nan 0.000 0.556 134 T N -3.226 111.082 114.554 -0.411 0.000 2.883 134 T HA 0.575 4.926 4.350 0.001 0.000 0.296 134 T C -0.541 174.030 174.700 -0.215 0.000 1.117 134 T CA -0.634 61.326 62.100 -0.234 0.000 1.006 134 T CB 1.398 70.169 68.868 -0.162 0.000 1.191 134 T HN 0.547 nan 8.240 nan 0.000 0.508 135 V N 1.875 121.715 119.914 -0.123 0.000 2.585 135 V HA 0.464 4.585 4.120 0.001 0.000 0.296 135 V C 1.399 177.490 176.094 -0.004 0.000 1.035 135 V CA -0.410 61.856 62.300 -0.056 0.000 1.084 135 V CB -0.134 31.695 31.823 0.009 0.000 0.953 135 V HN 1.276 nan 8.190 nan 0.000 0.483 136 A N 6.675 129.514 122.820 0.032 0.000 2.587 136 A HA 0.312 4.633 4.320 0.001 0.000 0.235 136 A C -0.151 177.462 177.584 0.050 0.000 1.044 136 A CA 0.545 52.653 52.037 0.119 0.000 0.754 136 A CB -0.375 18.675 19.000 0.083 0.000 0.968 136 A HN 0.764 nan 8.150 nan 0.000 0.509 137 I N 4.954 125.585 120.570 0.101 0.000 2.497 137 I HA 0.294 4.465 4.170 0.001 0.000 0.284 137 I C -2.383 173.774 176.117 0.068 0.000 1.060 137 I CA -1.941 59.384 61.300 0.042 0.000 1.071 137 I CB 2.654 40.657 38.000 0.005 0.000 1.216 137 I HN 0.478 nan 8.210 nan 0.000 0.442 138 P HA 0.296 nan 4.420 nan 0.000 0.286 138 P C -0.373 177.021 177.300 0.157 0.000 1.269 138 P CA -0.511 62.648 63.100 0.099 0.000 0.787 138 P CB 1.446 33.266 31.700 0.201 0.000 0.920 139 R N 2.071 122.541 120.500 -0.050 0.000 2.437 139 R HA 0.193 4.534 4.340 0.001 0.000 0.257 139 R C 0.338 176.364 176.300 -0.457 0.000 0.927 139 R CA 0.145 56.192 56.100 -0.087 0.000 1.078 139 R CB -0.225 30.037 30.300 -0.062 0.000 1.161 139 R HN 0.655 nan 8.270 nan 0.000 0.529 140 N N -2.353 115.846 118.700 -0.834 0.000 3.179 140 N HA 0.185 4.926 4.740 0.001 0.000 0.250 140 N C 0.218 175.231 175.510 -0.829 0.000 1.507 140 N CA -0.083 52.363 53.050 -1.008 0.000 0.883 140 N CB 0.095 38.361 38.487 -0.367 0.000 1.435 140 N HN -0.209 nan 8.380 nan 0.000 0.532 141 A N -0.162 122.402 122.820 -0.427 0.000 1.908 141 A HA -0.211 4.110 4.320 0.001 0.000 0.218 141 A C 1.770 179.302 177.584 -0.085 0.000 1.181 141 A CA 2.128 54.090 52.037 -0.126 0.000 0.627 141 A CB -1.116 17.870 19.000 -0.023 0.000 0.818 141 A HN 0.835 nan 8.150 nan 0.000 0.445 142 E N -0.087 120.062 120.200 -0.085 0.000 2.038 142 E HA -0.249 4.102 4.350 0.001 0.000 0.195 142 E C 1.927 178.518 176.600 -0.016 0.000 1.000 142 E CA 1.552 57.934 56.400 -0.030 0.000 0.803 142 E CB -0.194 29.499 29.700 -0.012 0.000 0.750 142 E HN 0.758 nan 8.360 nan 0.000 0.448 143 E N 0.171 120.351 120.200 -0.034 0.000 2.077 143 E HA -0.202 4.148 4.350 0.001 0.000 0.193 143 E C 2.032 178.553 176.600 -0.132 0.000 0.989 143 E CA 1.174 57.576 56.400 0.003 0.000 0.800 143 E CB -0.224 29.509 29.700 0.055 0.000 0.746 143 E HN 0.250 nan 8.360 nan 0.000 0.452 144 N N 0.881 119.531 118.700 -0.083 0.000 2.149 144 N HA -0.218 4.523 4.740 0.001 0.000 0.188 144 N C 1.709 177.197 175.510 -0.037 0.000 1.019 144 N CA 1.343 54.395 53.050 0.002 0.000 0.857 144 N CB 0.080 38.673 38.487 0.176 0.000 0.997 144 N HN -0.119 nan 8.380 nan 0.000 0.426 145 K N 0.575 120.957 120.400 -0.029 0.000 2.057 145 K HA 0.110 4.431 4.320 0.001 0.000 0.206 145 K C 1.738 178.317 176.600 -0.036 0.000 1.050 145 K CA 1.391 57.668 56.287 -0.017 0.000 0.935 145 K CB -0.795 31.705 32.500 -0.000 0.000 0.715 145 K HN 0.215 nan 8.250 nan 0.000 0.439 146 A N 0.828 123.622 122.820 -0.043 0.000 1.883 146 A HA -0.134 4.186 4.320 0.001 0.000 0.217 146 A C 2.322 179.828 177.584 -0.131 0.000 1.186 146 A CA 1.956 53.989 52.037 -0.006 0.000 0.624 146 A CB -0.788 18.300 19.000 0.146 0.000 0.822 146 A HN 0.348 nan 8.150 nan 0.000 0.444 147 I N -0.545 119.769 120.570 -0.427 0.000 2.226 147 I HA -0.317 3.854 4.170 0.001 0.000 0.245 147 I C 2.815 178.820 176.117 -0.186 0.000 1.100 147 I CA 1.815 62.822 61.300 -0.487 0.000 1.374 147 I CB -0.391 37.225 38.000 -0.640 0.000 1.057 147 I HN 0.570 nan 8.210 nan 0.000 0.413 148 Q N 1.266 120.994 119.800 -0.120 0.000 2.061 148 Q HA -0.272 4.069 4.340 0.001 0.000 0.204 148 Q C 2.025 178.015 176.000 -0.017 0.000 0.984 148 Q CA 1.917 57.693 55.803 -0.046 0.000 0.846 148 Q CB -0.057 28.672 28.738 -0.016 0.000 0.902 148 Q HN 0.537 nan 8.270 nan 0.000 0.421 149 E N -0.519 119.676 120.200 -0.009 0.000 2.106 149 E HA -0.139 4.212 4.350 0.001 0.000 0.192 149 E C 2.091 178.719 176.600 0.046 0.000 0.984 149 E CA 1.234 57.647 56.400 0.022 0.000 0.806 149 E CB 0.178 29.896 29.700 0.029 0.000 0.750 149 E HN 0.237 nan 8.360 nan 0.000 0.458 150 V N 1.188 121.128 119.914 0.043 0.000 2.323 150 V HA -0.209 3.912 4.120 0.001 0.000 0.244 150 V C 2.276 178.412 176.094 0.071 0.000 1.041 150 V CA 1.795 64.139 62.300 0.074 0.000 1.025 150 V CB -0.531 31.352 31.823 0.101 0.000 0.656 150 V HN 0.281 nan 8.190 nan 0.000 0.451 151 A N -1.051 121.789 122.820 0.034 0.000 1.855 151 A HA -0.163 4.158 4.320 0.001 0.000 0.215 151 A C 1.403 179.045 177.584 0.098 0.000 1.191 151 A CA 1.404 53.470 52.037 0.048 0.000 0.613 151 A CB -0.358 18.643 19.000 0.002 0.000 0.829 151 A HN 0.559 nan 8.150 nan 0.000 0.442 152 K N -0.471 119.967 120.400 0.062 0.000 3.148 152 K HA -0.160 4.161 4.320 0.001 0.000 0.267 152 K C -0.065 176.564 176.600 0.047 0.000 0.996 152 K CA 0.816 57.136 56.287 0.055 0.000 0.737 152 K CB -2.150 30.390 32.500 0.067 0.000 1.308 152 K HN 0.797 nan 8.250 nan 0.000 0.470 153 T N -2.310 112.266 114.554 0.035 0.000 2.629 153 T HA 0.127 4.478 4.350 0.001 0.000 0.289 153 T C -1.334 173.378 174.700 0.019 0.000 1.899 153 T CA -0.153 61.966 62.100 0.031 0.000 0.967 153 T CB 0.543 69.438 68.868 0.044 0.000 2.011 153 T HN 0.320 nan 8.240 nan 0.000 0.495 154 S N 1.270 116.989 115.700 0.032 0.000 2.525 154 S HA 0.609 5.080 4.470 0.001 0.000 0.285 154 S C 0.191 174.777 174.600 -0.023 0.000 1.283 154 S CA -0.033 58.168 58.200 0.001 0.000 1.072 154 S CB 0.386 63.640 63.200 0.090 0.000 0.867 154 S HN 1.398 nan 8.310 nan 0.000 0.492 155 A N 3.113 125.857 122.820 -0.127 0.000 2.393 155 A HA 0.717 5.038 4.320 0.001 0.000 0.306 155 A C -0.564 176.927 177.584 -0.154 0.000 1.050 155 A CA -0.850 51.128 52.037 -0.098 0.000 0.724 155 A CB 0.578 19.556 19.000 -0.037 0.000 1.248 155 A HN 0.668 nan 8.150 nan 0.000 0.424 156 F N 1.110 121.069 119.950 0.015 0.000 2.506 156 F HA 0.391 4.918 4.527 0.001 0.000 0.351 156 F C 0.581 176.359 175.800 -0.036 0.000 1.136 156 F CA 0.494 58.503 58.000 0.015 0.000 1.298 156 F CB 0.519 39.657 39.000 0.229 0.000 1.145 156 F HN 0.362 nan 8.300 nan 0.000 0.593 157 L N 1.278 122.576 121.223 0.126 0.000 2.319 157 L HA 0.512 4.853 4.340 0.001 0.000 0.267 157 L C 0.884 177.816 176.870 0.104 0.000 1.011 157 L CA -1.046 53.770 54.840 -0.041 0.000 0.818 157 L CB 1.576 43.403 42.059 -0.387 0.000 1.316 157 L HN 0.696 nan 8.230 nan 0.000 0.432 158 G N 2.256 111.119 108.800 0.106 0.000 3.401 158 G HA2 0.449 4.410 3.960 0.001 0.000 0.251 158 G HA3 0.449 4.410 3.960 0.001 0.000 0.251 158 G C -0.221 174.791 174.900 0.188 0.000 0.960 158 G CA 0.125 45.349 45.100 0.207 0.000 1.900 158 G HN 0.327 nan 8.290 nan 0.000 0.645 159 I N 0.887 121.499 120.570 0.069 0.000 2.534 159 I HA 0.483 4.654 4.170 0.001 0.000 0.288 159 I C -0.107 176.036 176.117 0.045 0.000 1.077 159 I CA -0.606 60.726 61.300 0.054 0.000 1.051 159 I CB 2.718 40.668 38.000 -0.083 0.000 1.234 159 I HN 0.213 nan 8.210 nan 0.000 0.425 160 T N 0.135 114.753 114.554 0.107 0.000 2.816 160 T HA 0.443 4.794 4.350 0.001 0.000 0.299 160 T C -1.030 173.619 174.700 -0.085 0.000 1.230 160 T CA -0.673 61.460 62.100 0.056 0.000 1.007 160 T CB 2.124 70.891 68.868 -0.168 0.000 1.289 160 T HN 0.628 nan 8.240 nan 0.000 0.508 161 D N -0.836 119.346 120.400 -0.363 0.000 2.720 161 D HA 0.187 4.828 4.640 0.001 0.000 0.285 161 D C 0.631 176.751 176.300 -0.301 0.000 1.359 161 D CA -0.422 53.227 54.000 -0.584 0.000 0.818 161 D CB 0.132 40.152 40.800 -1.300 0.000 1.108 161 D HN 0.748 nan 8.370 nan 0.000 0.474 162 E N 0.107 120.202 120.200 -0.176 0.000 2.106 162 E HA -0.089 4.262 4.350 0.001 0.000 0.192 162 E C 1.892 178.444 176.600 -0.081 0.000 0.984 162 E CA 0.852 57.189 56.400 -0.104 0.000 0.806 162 E CB 0.366 30.029 29.700 -0.061 0.000 0.750 162 E HN 0.120 nan 8.360 nan 0.000 0.458 163 V N 0.699 120.566 119.914 -0.079 0.000 2.261 163 V HA -0.136 3.984 4.120 0.001 0.000 0.246 163 V C 1.013 177.069 176.094 -0.064 0.000 1.047 163 V CA 1.469 63.736 62.300 -0.054 0.000 1.015 163 V CB -0.130 31.670 31.823 -0.039 0.000 0.642 163 V HN 0.167 nan 8.190 nan 0.000 0.446 164 T N 0.136 114.632 114.554 -0.097 0.000 2.985 164 T HA 0.312 4.662 4.350 0.001 0.000 0.315 164 T C -0.675 173.939 174.700 -0.144 0.000 1.001 164 T CA -0.445 61.600 62.100 -0.092 0.000 1.016 164 T CB 1.682 70.508 68.868 -0.070 0.000 0.993 164 T HN 0.310 nan 8.240 nan 0.000 0.454 165 E N 1.874 122.003 120.200 -0.120 0.000 2.708 165 E HA 0.261 4.612 4.350 0.001 0.000 0.260 165 E C 1.461 177.968 176.600 -0.156 0.000 0.937 165 E CA 1.925 58.242 56.400 -0.138 0.000 0.953 165 E CB -0.338 29.328 29.700 -0.056 0.000 0.915 165 E HN 0.934 nan 8.360 nan 0.000 0.487 166 G N 3.966 112.620 108.800 -0.244 0.000 2.284 166 G HA2 -0.263 3.698 3.960 0.001 0.000 0.247 166 G HA3 -0.263 3.698 3.960 0.001 0.000 0.247 166 G C -0.285 174.503 174.900 -0.185 0.000 1.012 166 G CA 0.342 45.346 45.100 -0.160 0.000 0.618 166 G HN 0.544 nan 8.290 nan 0.000 0.521 167 Q N 0.624 120.271 119.800 -0.256 0.000 2.421 167 Q HA 0.585 4.926 4.340 0.001 0.000 0.242 167 Q C -0.649 175.183 176.000 -0.280 0.000 1.024 167 Q CA -0.376 55.337 55.803 -0.151 0.000 0.891 167 Q CB 0.487 29.170 28.738 -0.092 0.000 1.222 167 Q HN 0.346 nan 8.270 nan 0.000 0.483 168 F N 3.084 123.059 119.950 0.042 0.000 2.438 168 F HA 0.320 4.848 4.527 0.001 0.000 0.356 168 F C 0.577 176.330 175.800 -0.078 0.000 1.099 168 F CA 0.052 58.075 58.000 0.037 0.000 1.185 168 F CB 0.677 39.794 39.000 0.195 0.000 1.115 168 F HN 0.243 nan 8.300 nan 0.000 0.526 169 M N 3.330 122.929 119.600 -0.002 0.000 2.591 169 M HA 0.352 4.832 4.480 0.001 0.000 0.306 169 M C -0.984 175.264 176.300 -0.087 0.000 1.190 169 M CA -1.011 54.224 55.300 -0.109 0.000 0.889 169 M CB 1.722 34.302 32.600 -0.034 0.000 1.728 169 M HN 0.331 nan 8.290 nan 0.000 0.458 170 Y N 0.183 120.546 120.300 0.106 0.000 2.336 170 Y HA 0.164 4.715 4.550 0.002 0.000 0.331 170 Y C 1.719 177.665 175.900 0.076 0.000 1.211 170 Y CA -0.415 57.737 58.100 0.086 0.000 1.346 170 Y CB 0.186 38.692 38.460 0.078 0.000 1.271 170 Y HN 0.535 nan 8.280 nan 0.000 0.538 171 V N -1.243 118.821 119.914 0.249 0.000 2.594 171 V HA -0.208 3.913 4.120 0.001 0.000 0.253 171 V C 1.280 177.453 176.094 0.133 0.000 1.069 171 V CA 2.040 64.445 62.300 0.175 0.000 1.082 171 V CB -1.545 30.387 31.823 0.181 0.000 0.680 171 V HN 0.924 nan 8.190 nan 0.000 0.469 172 T N -1.521 113.123 114.554 0.150 0.000 3.252 172 T HA 0.486 4.837 4.350 0.001 0.000 0.250 172 T C 1.010 175.783 174.700 0.123 0.000 1.123 172 T CA 0.448 62.606 62.100 0.096 0.000 1.006 172 T CB -0.920 67.972 68.868 0.040 0.000 0.992 172 T HN 1.848 nan 8.240 nan 0.000 0.547 173 G N -0.399 108.497 108.800 0.161 0.000 2.862 173 G HA2 0.432 4.393 3.960 0.001 0.000 0.686 173 G HA3 0.432 4.393 3.960 0.001 0.000 0.686 173 G C 0.061 175.090 174.900 0.215 0.000 1.134 173 G CA -0.647 44.540 45.100 0.144 0.000 0.791 173 G HN 1.927 nan 8.290 nan 0.000 0.592 174 G N 0.892 109.790 108.800 0.163 0.000 2.674 174 G HA2 0.465 4.426 3.960 0.001 0.000 0.686 174 G HA3 0.465 4.426 3.960 0.001 0.000 0.686 174 G C -0.046 174.898 174.900 0.073 0.000 1.195 174 G CA 0.366 45.574 45.100 0.179 0.000 0.776 174 G HN 2.104 nan 8.290 nan 0.000 0.654 175 R N 1.464 121.986 120.500 0.035 0.000 2.582 175 R HA 0.637 4.978 4.340 0.001 0.000 0.271 175 R C 0.576 176.795 176.300 -0.135 0.000 1.078 175 R CA -0.840 55.228 56.100 -0.053 0.000 1.127 175 R CB 0.866 31.178 30.300 0.020 0.000 1.038 175 R HN 0.470 nan 8.270 nan 0.000 0.500 176 L N 2.108 123.202 121.223 -0.215 0.000 2.540 176 L HA -0.035 4.306 4.340 0.001 0.000 0.276 176 L C 1.217 178.165 176.870 0.130 0.000 1.212 176 L CA 0.450 55.203 54.840 -0.145 0.000 0.893 176 L CB 0.807 42.887 42.059 0.035 0.000 1.138 176 L HN 0.996 nan 8.230 nan 0.000 0.491 177 T N -0.746 113.997 114.554 0.315 0.000 2.985 177 T HA 0.090 4.441 4.350 0.001 0.000 0.254 177 T C -0.244 174.620 174.700 0.273 0.000 1.021 177 T CA -0.114 62.145 62.100 0.266 0.000 0.957 177 T CB 0.117 69.151 68.868 0.278 0.000 1.047 177 T HN 0.410 nan 8.240 nan 0.000 0.511 178 Y N 2.333 122.737 120.300 0.173 0.000 2.433 178 Y HA 0.606 5.158 4.550 0.003 0.000 0.337 178 Y C -1.113 174.756 175.900 -0.052 0.000 1.026 178 Y CA -1.224 56.910 58.100 0.058 0.000 1.037 178 Y CB 1.993 40.508 38.460 0.091 0.000 1.245 178 Y HN 0.239 nan 8.280 nan 0.000 0.443 179 S N 3.501 118.557 115.700 -1.074 0.000 2.595 179 S HA 0.561 5.032 4.470 0.001 0.000 0.281 179 S C -1.228 172.200 174.600 -1.953 0.000 1.117 179 S CA -0.883 56.415 58.200 -1.503 0.000 0.873 179 S CB 1.983 64.755 63.200 -0.714 0.000 1.108 179 S HN 0.682 nan 8.310 nan 0.000 0.477 180 N N 0.014 117.198 118.700 -2.526 0.000 2.604 180 N HA 0.271 5.012 4.740 0.001 0.000 0.284 180 N C -1.816 172.984 175.510 -1.184 0.000 1.716 180 N CA -0.468 51.590 53.050 -1.653 0.000 0.859 180 N CB 0.111 37.730 38.487 -1.445 0.000 1.403 180 N HN 0.749 nan 8.380 nan 0.000 0.501 181 W N 1.829 122.724 121.300 -0.676 0.000 2.223 181 W HA 0.161 4.822 4.660 0.002 0.000 0.334 181 W C 1.272 177.675 176.519 -0.194 0.000 1.334 181 W CA -0.399 56.779 57.345 -0.278 0.000 1.246 181 W CB 0.630 29.967 29.460 -0.205 0.000 1.184 181 W HN -0.013 nan 8.180 nan 0.000 0.563 182 K N 3.023 123.545 120.400 0.202 0.000 2.180 182 K HA 0.058 4.379 4.320 0.001 0.000 0.251 182 K C 0.395 177.027 176.600 0.053 0.000 1.014 182 K CA -0.582 55.753 56.287 0.080 0.000 0.913 182 K CB 0.473 33.021 32.500 0.080 0.000 1.008 182 K HN 0.367 nan 8.250 nan 0.000 0.490 183 K N 1.696 122.100 120.400 0.006 0.000 2.436 183 K HA -0.117 4.204 4.320 0.001 0.000 0.275 183 K C -0.652 175.928 176.600 -0.034 0.000 0.999 183 K CA 0.813 57.089 56.287 -0.017 0.000 0.980 183 K CB 0.267 32.752 32.500 -0.025 0.000 0.919 183 K HN 0.737 nan 8.250 nan 0.000 0.484 184 D N 1.031 121.399 120.400 -0.053 0.000 3.028 184 D HA -0.163 4.478 4.640 0.001 0.000 0.207 184 D C -0.613 175.626 176.300 -0.102 0.000 1.100 184 D CA 1.128 55.085 54.000 -0.072 0.000 0.995 184 D CB -0.395 40.366 40.800 -0.066 0.000 1.108 184 D HN 0.545 nan 8.370 nan 0.000 0.421 185 Q N -0.005 119.726 119.800 -0.115 0.000 2.348 185 Q HA 0.521 4.862 4.340 0.001 0.000 0.271 185 Q C -2.298 173.389 176.000 -0.522 0.000 1.067 185 Q CA -1.506 54.179 55.803 -0.197 0.000 0.839 185 Q CB 2.137 30.864 28.738 -0.018 0.000 1.354 185 Q HN 0.077 nan 8.270 nan 0.000 0.447 186 P HA 0.160 nan 4.420 nan 0.000 0.277 186 P C -0.408 176.746 177.300 -0.244 0.000 1.240 186 P CA -0.139 62.585 63.100 -0.627 0.000 0.798 186 P CB 0.984 32.105 31.700 -0.964 0.000 0.979 187 D N -0.821 119.536 120.400 -0.072 0.000 2.520 187 D HA 0.013 4.653 4.640 0.001 0.000 0.223 187 D C 0.192 176.584 176.300 0.154 0.000 1.186 187 D CA -0.227 53.790 54.000 0.029 0.000 0.821 187 D CB -0.970 39.843 40.800 0.021 0.000 1.072 187 D HN 0.286 nan 8.370 nan 0.000 0.518 188 D N 0.310 120.815 120.400 0.175 0.000 2.692 188 D HA -0.253 4.388 4.640 0.001 0.000 0.233 188 D C -0.829 175.666 176.300 0.325 0.000 1.172 188 D CA 0.500 54.631 54.000 0.218 0.000 0.636 188 D CB -1.287 39.629 40.800 0.193 0.000 1.028 188 D HN 0.435 nan 8.370 nan 0.000 0.419 189 W N 0.581 121.955 121.300 0.123 0.000 2.223 189 W HA 0.261 4.922 4.660 0.001 0.000 0.334 189 W C 0.122 176.692 176.519 0.084 0.000 1.334 189 W CA -0.166 57.273 57.345 0.155 0.000 1.246 189 W CB 0.169 29.709 29.460 0.134 0.000 1.184 189 W HN 0.177 nan 8.180 nan 0.000 0.563 190 Y N 3.022 123.058 120.300 -0.440 0.000 2.481 190 Y HA 0.164 4.715 4.550 0.001 0.000 0.258 190 Y C 2.300 177.434 175.900 -1.277 0.000 1.103 190 Y CA 0.902 58.564 58.100 -0.731 0.000 1.287 190 Y CB -0.289 37.939 38.460 -0.385 0.000 1.108 190 Y HN 0.670 nan 8.280 nan 0.000 0.529 191 G N -0.034 107.722 108.800 -1.741 0.000 2.564 191 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 191 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 191 G C 1.090 175.140 174.900 -1.416 0.000 1.120 191 G CA 1.308 45.499 45.100 -1.516 0.000 0.752 191 G HN 0.658 nan 8.290 nan 0.000 0.558 192 H N -1.909 116.294 119.070 -1.446 0.000 2.546 192 H HA 0.281 4.838 4.556 0.001 0.000 0.277 192 H C 2.144 177.319 175.328 -0.255 0.000 1.004 192 H CA 0.433 56.152 56.048 -0.549 0.000 1.231 192 H CB -0.448 29.198 29.762 -0.194 0.000 1.382 192 H HN 0.283 nan 8.280 nan 0.000 0.580 193 G N 0.619 109.156 108.800 -0.438 0.000 2.196 193 G HA2 -0.355 3.605 3.960 0.001 0.000 0.268 193 G HA3 -0.355 3.605 3.960 0.001 0.000 0.268 193 G C 0.979 175.867 174.900 -0.021 0.000 0.975 193 G CA 0.645 45.633 45.100 -0.187 0.000 0.648 193 G HN 0.507 nan 8.290 nan 0.000 0.538 194 L N 0.662 122.014 121.223 0.214 0.000 2.610 194 L HA 0.402 4.743 4.340 0.001 0.000 0.232 194 L C 1.589 178.537 176.870 0.130 0.000 1.149 194 L CA 0.650 55.615 54.840 0.209 0.000 0.872 194 L CB -0.516 41.678 42.059 0.224 0.000 0.992 194 L HN 1.127 nan 8.230 nan 0.000 0.447 195 G N -0.644 108.189 108.800 0.054 0.000 2.895 195 G HA2 0.256 4.217 3.960 0.001 0.000 0.686 195 G HA3 0.256 4.217 3.960 0.001 0.000 0.686 195 G C 0.091 175.001 174.900 0.017 0.000 1.108 195 G CA -0.594 44.519 45.100 0.021 0.000 0.761 195 G HN 0.622 nan 8.290 nan 0.000 0.611 196 G N 0.124 108.885 108.800 -0.065 0.000 2.796 196 G HA2 0.464 4.425 3.960 0.001 0.000 0.226 196 G HA3 0.464 4.425 3.960 0.001 0.000 0.226 196 G C 1.267 175.647 174.900 -0.867 0.000 1.381 196 G CA 0.788 45.749 45.100 -0.231 0.000 0.867 196 G HN 2.446 nan 8.290 nan 0.000 0.552 197 G N -1.125 107.110 108.800 -0.941 0.000 3.137 197 G HA2 0.597 4.558 3.960 0.001 0.000 0.163 197 G HA3 0.597 4.558 3.960 0.001 0.000 0.163 197 G C -0.222 174.617 174.900 -0.102 0.000 1.602 197 G CA 0.355 44.922 45.100 -0.889 0.000 1.067 197 G HN 0.841 nan 8.290 nan 0.000 0.568 198 E N 0.042 120.249 120.200 0.012 0.000 2.220 198 E HA 0.299 4.649 4.350 0.001 0.000 0.256 198 E C -1.108 175.551 176.600 0.099 0.000 0.881 198 E CA -0.423 56.026 56.400 0.081 0.000 0.766 198 E CB 2.116 31.919 29.700 0.172 0.000 1.187 198 E HN 0.239 nan 8.360 nan 0.000 0.419 199 D N 1.022 121.449 120.400 0.044 0.000 2.433 199 D HA 0.117 4.758 4.640 0.001 0.000 0.211 199 D C -0.099 176.223 176.300 0.038 0.000 1.114 199 D CA 0.163 54.177 54.000 0.023 0.000 0.837 199 D CB 0.449 41.210 40.800 -0.065 0.000 0.984 199 D HN 0.251 nan 8.370 nan 0.000 0.505 200 c N -0.022 118.589 118.600 0.018 0.000 2.531 200 c HA 0.762 5.333 4.570 0.001 0.000 0.369 200 c C -0.004 174.133 174.090 0.080 0.000 1.258 200 c CA -0.627 55.636 56.329 -0.110 0.000 1.876 200 c CB 1.994 44.342 42.510 -0.271 0.000 2.256 200 c HN -0.088 nan 8.230 nan 0.000 0.510 201 V N 1.113 121.033 119.914 0.010 0.000 2.789 201 V HA 0.745 4.866 4.120 0.001 0.000 0.311 201 V C -0.152 175.858 176.094 -0.139 0.000 1.073 201 V CA -0.341 61.920 62.300 -0.065 0.000 0.921 201 V CB 2.055 33.718 31.823 -0.266 0.000 1.009 201 V HN 1.040 nan 8.190 nan 0.000 0.426 202 T N 0.972 115.371 114.554 -0.258 0.000 2.907 202 T HA 0.748 5.098 4.350 0.001 0.000 0.292 202 T C -0.687 173.822 174.700 -0.318 0.000 1.043 202 T CA -0.550 61.332 62.100 -0.363 0.000 1.003 202 T CB 2.061 70.561 68.868 -0.613 0.000 1.084 202 T HN 0.666 nan 8.240 nan 0.000 0.483 203 I N 3.444 123.845 120.570 -0.281 0.000 2.342 203 I HA 0.536 4.707 4.170 0.001 0.000 0.291 203 I C -0.096 175.969 176.117 -0.088 0.000 1.010 203 I CA -0.938 60.270 61.300 -0.154 0.000 1.308 203 I CB 0.642 38.562 38.000 -0.134 0.000 1.400 203 I HN 0.737 nan 8.210 nan 0.000 0.488 204 V N 2.913 122.815 119.914 -0.020 0.000 2.837 204 V HA 0.405 4.526 4.120 0.001 0.000 0.310 204 V C 0.804 176.900 176.094 0.003 0.000 1.059 204 V CA -0.433 61.855 62.300 -0.019 0.000 1.004 204 V CB 1.326 33.142 31.823 -0.012 0.000 1.045 204 V HN 0.840 nan 8.190 nan 0.000 0.465 205 D N 2.581 122.982 120.400 0.001 0.000 4.047 205 D HA -0.316 4.325 4.640 0.001 0.000 0.199 205 D C 1.446 177.752 176.300 0.009 0.000 1.319 205 D CA 2.816 56.820 54.000 0.006 0.000 0.865 205 D CB -0.400 40.403 40.800 0.005 0.000 0.911 205 D HN 1.005 nan 8.370 nan 0.000 0.579 206 N N -0.745 117.962 118.700 0.012 0.000 2.314 206 N HA 0.128 4.869 4.740 0.001 0.000 0.200 206 N C 1.310 176.832 175.510 0.020 0.000 1.135 206 N CA 0.928 53.985 53.050 0.011 0.000 0.835 206 N CB 0.486 38.976 38.487 0.005 0.000 0.989 206 N HN 0.375 nan 8.380 nan 0.000 0.478 207 G N -0.212 108.610 108.800 0.037 0.000 2.217 207 G HA2 -0.262 3.699 3.960 0.001 0.000 0.246 207 G HA3 -0.262 3.699 3.960 0.001 0.000 0.246 207 G C -0.128 174.841 174.900 0.115 0.000 0.990 207 G CA 0.264 45.406 45.100 0.069 0.000 0.627 207 G HN 0.342 nan 8.290 nan 0.000 0.522 208 L N -0.050 121.216 121.223 0.073 0.000 2.453 208 L HA 0.504 4.844 4.340 0.001 0.000 0.261 208 L C 0.699 177.717 176.870 0.245 0.000 1.179 208 L CA -0.743 54.133 54.840 0.060 0.000 0.813 208 L CB 0.282 42.353 42.059 0.019 0.000 1.110 208 L HN 0.142 nan 8.230 nan 0.000 0.466 209 W N 0.953 122.179 121.300 -0.124 0.000 2.516 209 W HA 0.427 5.087 4.660 0.000 0.000 0.343 209 W C -0.072 176.499 176.519 0.087 0.000 1.094 209 W CA -0.924 56.330 57.345 -0.151 0.000 1.250 209 W CB 0.616 29.741 29.460 -0.557 0.000 1.308 209 W HN 0.322 nan 8.180 nan 0.000 0.588 210 N N 1.553 120.421 118.700 0.279 0.000 2.287 210 N HA 0.170 4.911 4.740 0.001 0.000 0.289 210 N C -1.536 174.097 175.510 0.205 0.000 1.066 210 N CA -0.492 52.697 53.050 0.231 0.000 0.841 210 N CB 1.307 39.828 38.487 0.056 0.000 1.599 210 N HN 0.337 nan 8.380 nan 0.000 0.476 211 D N 2.422 122.947 120.400 0.210 0.000 2.304 211 D HA 0.399 5.040 4.640 0.001 0.000 0.250 211 D C -0.296 176.072 176.300 0.114 0.000 1.107 211 D CA -0.081 54.020 54.000 0.168 0.000 0.885 211 D CB 1.204 42.104 40.800 0.167 0.000 1.192 211 D HN 0.447 nan 8.370 nan 0.000 0.436 212 I N 0.036 120.663 120.570 0.094 0.000 3.191 212 I HA 0.264 4.435 4.170 0.001 0.000 0.313 212 I C -0.610 175.544 176.117 0.062 0.000 1.193 212 I CA -0.752 60.589 61.300 0.068 0.000 0.968 212 I CB 2.274 40.254 38.000 -0.032 0.000 1.262 212 I HN 0.439 nan 8.210 nan 0.000 0.456 213 S N 2.450 118.115 115.700 -0.058 0.000 2.537 213 S HA 0.045 4.516 4.470 0.001 0.000 0.286 213 S C 1.167 175.824 174.600 0.096 0.000 1.299 213 S CA -0.202 57.925 58.200 -0.122 0.000 1.067 213 S CB 0.206 63.136 63.200 -0.450 0.000 0.864 213 S HN 0.752 nan 8.310 nan 0.000 0.494 214 c N 4.177 122.803 118.600 0.044 0.000 2.422 214 c HA -0.008 4.563 4.570 0.001 0.000 0.286 214 c C 2.405 176.569 174.090 0.122 0.000 1.412 214 c CA 0.251 56.598 56.329 0.030 0.000 1.786 214 c CB -1.453 41.019 42.510 -0.062 0.000 1.835 214 c HN 0.864 nan 8.230 nan 0.000 0.533 215 Q N 0.756 120.616 119.800 0.101 0.000 2.432 215 Q HA 0.295 4.636 4.340 0.001 0.000 0.205 215 Q C 1.088 177.177 176.000 0.148 0.000 0.945 215 Q CA 0.489 56.352 55.803 0.099 0.000 0.924 215 Q CB -0.238 28.529 28.738 0.048 0.000 1.016 215 Q HN 0.683 nan 8.270 nan 0.000 0.503 216 A N 0.019 122.968 122.820 0.216 0.000 2.313 216 A HA 0.478 4.799 4.320 0.001 0.000 0.261 216 A C -0.108 177.634 177.584 0.263 0.000 1.090 216 A CA -0.379 51.772 52.037 0.188 0.000 0.807 216 A CB 0.583 19.706 19.000 0.205 0.000 1.055 216 A HN 0.128 nan 8.150 nan 0.000 0.492 217 S N 1.218 116.903 115.700 -0.024 0.000 2.429 217 S HA 0.565 5.036 4.470 0.001 0.000 0.302 217 S C -0.509 173.787 174.600 -0.507 0.000 1.115 217 S CA -0.460 57.707 58.200 -0.054 0.000 1.095 217 S CB 0.177 63.355 63.200 -0.036 0.000 0.987 217 S HN 0.689 nan 8.310 nan 0.000 0.474 218 H N 0.464 119.507 119.070 -0.045 0.000 2.949 218 H HA 0.357 4.913 4.556 0.001 0.000 0.356 218 H C -0.235 175.069 175.328 -0.039 0.000 1.212 218 H CA -0.714 55.192 56.048 -0.236 0.000 1.136 218 H CB 1.206 30.495 29.762 -0.788 0.000 1.869 218 H HN 0.386 nan 8.280 nan 0.000 0.556 219 T N 1.349 115.946 114.554 0.071 0.000 2.902 219 T HA 0.243 4.594 4.350 0.001 0.000 0.301 219 T C 0.458 175.232 174.700 0.122 0.000 1.012 219 T CA -0.254 61.897 62.100 0.086 0.000 1.151 219 T CB 0.128 69.037 68.868 0.068 0.000 0.946 219 T HN 0.548 nan 8.240 nan 0.000 0.542 220 A N 3.734 126.616 122.820 0.104 0.000 2.302 220 A HA 0.555 4.875 4.320 0.001 0.000 0.295 220 A C -0.201 177.405 177.584 0.037 0.000 1.235 220 A CA -0.555 51.536 52.037 0.089 0.000 0.876 220 A CB 0.180 19.215 19.000 0.059 0.000 1.133 220 A HN 0.692 nan 8.150 nan 0.000 0.533 221 V N 3.196 123.134 119.914 0.040 0.000 2.443 221 V HA 0.261 4.382 4.120 0.001 0.000 0.293 221 V C -0.235 175.864 176.094 0.007 0.000 1.021 221 V CA -0.650 61.665 62.300 0.026 0.000 0.848 221 V CB 1.084 32.923 31.823 0.026 0.000 0.998 221 V HN 1.009 nan 8.190 nan 0.000 0.424 222 c N 3.710 122.286 118.600 -0.040 0.000 2.365 222 c HA 0.674 5.245 4.570 0.001 0.000 0.349 222 c C 0.294 174.148 174.090 -0.393 0.000 1.191 222 c CA -0.600 55.590 56.329 -0.232 0.000 2.114 222 c CB 1.042 43.389 42.510 -0.273 0.000 2.367 222 c HN 0.957 nan 8.230 nan 0.000 0.530 223 E N 0.776 120.589 120.200 -0.646 0.000 2.199 223 E HA 0.668 5.019 4.350 0.001 0.000 0.269 223 E C -1.785 174.113 176.600 -1.170 0.000 0.899 223 E CA -0.326 55.636 56.400 -0.729 0.000 0.772 223 E CB 0.939 30.450 29.700 -0.315 0.000 1.155 223 E HN 0.552 nan 8.360 nan 0.000 0.408 224 F N 3.684 123.298 119.950 -0.561 0.000 2.551 224 F HA 0.431 4.959 4.527 0.000 0.000 0.316 224 F C -1.969 173.699 175.800 -0.218 0.000 1.089 224 F CA -2.201 55.577 58.000 -0.370 0.000 0.915 224 F CB 1.597 40.316 39.000 -0.468 0.000 1.186 224 F HN 0.336 nan 8.300 nan 0.000 0.456 225 P HA 0.118 nan 4.420 nan 0.000 0.270 225 P C -0.502 176.856 177.300 0.096 0.000 1.227 225 P CA -0.143 62.979 63.100 0.037 0.000 0.788 225 P CB 0.636 32.358 31.700 0.037 0.000 0.926 226 A N 0.000 122.849 122.820 0.049 0.000 2.254 226 A HA 0.000 4.321 4.320 0.001 0.000 0.244 226 A CA 0.000 52.070 52.037 0.055 0.000 0.836 226 A CB 0.000 19.016 19.000 0.027 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486