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 1bcj_1_2 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TVAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH 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 -0.348 120.221 120.570 -0.002 0.000 2.194 74 I HA -0.259 3.909 4.170 -0.003 0.000 0.246 74 I C 1.616 177.732 176.117 -0.002 0.000 1.093 74 I CA 2.372 63.670 61.300 -0.002 0.000 1.355 74 I CB -0.270 37.729 38.000 -0.002 0.000 1.046 74 I HN 0.624 nan 8.210 nan 0.000 0.413 75 E N 1.453 121.652 120.200 -0.002 0.000 2.118 75 E HA -0.134 4.214 4.350 -0.003 0.000 0.195 75 E C 2.291 178.889 176.600 -0.003 0.000 0.992 75 E CA 1.554 57.952 56.400 -0.002 0.000 0.804 75 E CB -0.423 29.276 29.700 -0.002 0.000 0.741 75 E HN 0.445 nan 8.360 nan 0.000 0.458 76 V N 0.965 120.878 119.914 -0.003 0.000 2.358 76 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 76 V C 2.298 178.390 176.094 -0.003 0.000 1.047 76 V CA 1.848 64.146 62.300 -0.003 0.000 1.035 76 V CB -0.379 31.443 31.823 -0.003 0.000 0.658 76 V HN 0.217 nan 8.190 nan 0.000 0.452 77 K N -0.361 120.037 120.400 -0.003 0.000 2.057 77 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 77 K C 2.150 178.748 176.600 -0.003 0.000 1.049 77 K CA 1.609 57.894 56.287 -0.003 0.000 0.931 77 K CB -0.219 32.280 32.500 -0.003 0.000 0.714 77 K HN 0.296 nan 8.250 nan 0.000 0.440 78 L N 0.931 122.152 121.223 -0.003 0.000 2.046 78 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 78 L C 2.232 179.100 176.870 -0.003 0.000 1.077 78 L CA 1.970 56.808 54.840 -0.003 0.000 0.747 78 L CB -0.694 41.363 42.059 -0.003 0.000 0.896 78 L HN 0.255 nan 8.230 nan 0.000 0.432 79 A N -0.685 122.133 122.820 -0.003 0.000 1.902 79 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 79 A C 2.099 179.680 177.584 -0.004 0.000 1.181 79 A CA 2.057 54.092 52.037 -0.004 0.000 0.623 79 A CB -0.899 18.099 19.000 -0.003 0.000 0.818 79 A HN 0.659 nan 8.150 nan 0.000 0.443 80 N N -0.623 118.075 118.700 -0.004 0.000 2.120 80 N HA -0.127 4.611 4.740 -0.003 0.000 0.188 80 N C 1.854 177.362 175.510 -0.005 0.000 1.024 80 N CA 1.588 54.635 53.050 -0.004 0.000 0.852 80 N CB -0.267 38.218 38.487 -0.004 0.000 1.003 80 N HN 0.457 nan 8.380 nan 0.000 0.424 81 M N 0.838 120.436 119.600 -0.004 0.000 2.159 81 M HA -0.146 4.332 4.480 -0.003 0.000 0.263 81 M C 1.718 178.015 176.300 -0.005 0.000 1.063 81 M CA 1.430 56.727 55.300 -0.005 0.000 1.110 81 M CB -0.163 32.434 32.600 -0.004 0.000 1.374 81 M HN 0.160 nan 8.290 nan 0.000 0.411 82 E N 0.371 120.568 120.200 -0.005 0.000 2.110 82 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 82 E C 2.100 178.696 176.600 -0.006 0.000 0.988 82 E CA 1.204 57.602 56.400 -0.005 0.000 0.804 82 E CB -0.120 29.577 29.700 -0.005 0.000 0.745 82 E HN 0.515 nan 8.360 nan 0.000 0.458 83 A N 1.460 124.277 122.820 -0.006 0.000 1.898 83 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 83 A C 2.010 179.590 177.584 -0.007 0.000 1.181 83 A CA 1.106 53.139 52.037 -0.006 0.000 0.620 83 A CB -0.248 18.748 19.000 -0.006 0.000 0.819 83 A HN 0.070 nan 8.150 nan 0.000 0.442 84 E N -0.014 120.182 120.200 -0.007 0.000 2.085 84 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 84 E C 1.996 178.591 176.600 -0.008 0.000 0.994 84 E CA 1.188 57.583 56.400 -0.007 0.000 0.801 84 E CB -0.348 29.348 29.700 -0.006 0.000 0.743 84 E HN 0.729 nan 8.360 nan 0.000 0.453 85 I N 1.678 122.244 120.570 -0.007 0.000 2.179 85 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 85 I C 2.030 178.142 176.117 -0.008 0.000 1.088 85 I CA 0.843 62.139 61.300 -0.008 0.000 1.357 85 I CB -0.358 37.638 38.000 -0.007 0.000 1.051 85 I HN 0.046 nan 8.210 nan 0.000 0.409 86 N N 0.421 119.116 118.700 -0.008 0.000 2.149 86 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 86 N C 1.818 177.322 175.510 -0.011 0.000 1.019 86 N CA 1.791 54.836 53.050 -0.009 0.000 0.857 86 N CB -0.515 37.967 38.487 -0.008 0.000 0.997 86 N HN 0.354 nan 8.380 nan 0.000 0.426 87 T N 1.856 116.404 114.554 -0.010 0.000 2.777 87 T HA 0.038 4.386 4.350 -0.003 0.000 0.266 87 T C 2.155 176.847 174.700 -0.013 0.000 1.040 87 T CA 0.516 62.609 62.100 -0.012 0.000 1.141 87 T CB -0.120 68.741 68.868 -0.011 0.000 0.868 87 T HN 0.145 nan 8.240 nan 0.000 0.444 88 L N 0.500 121.716 121.223 -0.012 0.000 2.141 88 L HA -0.047 4.291 4.340 -0.003 0.000 0.209 88 L C 2.683 179.545 176.870 -0.014 0.000 1.094 88 L CA 1.016 55.849 54.840 -0.012 0.000 0.763 88 L CB -0.395 41.658 42.059 -0.011 0.000 0.908 88 L HN 0.153 nan 8.230 nan 0.000 0.437 89 K N -0.412 119.980 120.400 -0.013 0.000 2.148 89 K HA -0.058 4.260 4.320 -0.003 0.000 0.204 89 K C 2.235 178.826 176.600 -0.016 0.000 1.050 89 K CA 1.182 57.461 56.287 -0.014 0.000 0.942 89 K CB -0.133 32.360 32.500 -0.012 0.000 0.724 89 K HN 0.208 nan 8.250 nan 0.000 0.446 90 S N 1.393 117.083 115.700 -0.016 0.000 2.387 90 S HA -0.049 4.419 4.470 -0.003 0.000 0.226 90 S C 1.809 176.396 174.600 -0.021 0.000 1.026 90 S CA 1.045 59.234 58.200 -0.019 0.000 0.972 90 S CB 0.020 63.209 63.200 -0.018 0.000 0.814 90 S HN 0.303 nan 8.310 nan 0.000 0.477 91 K N 0.875 121.264 120.400 -0.019 0.000 2.057 91 K HA -0.028 4.290 4.320 -0.003 0.000 0.207 91 K C 2.047 178.635 176.600 -0.021 0.000 1.049 91 K CA 0.938 57.213 56.287 -0.020 0.000 0.931 91 K CB -0.346 32.144 32.500 -0.017 0.000 0.714 91 K HN 0.173 nan 8.250 nan 0.000 0.440 92 L N 2.074 123.284 121.223 -0.021 0.000 2.093 92 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 92 L C 1.828 178.682 176.870 -0.027 0.000 1.085 92 L CA 1.749 56.574 54.840 -0.024 0.000 0.755 92 L CB -0.270 41.774 42.059 -0.024 0.000 0.904 92 L HN 0.138 nan 8.230 nan 0.000 0.435 93 E N -0.679 119.506 120.200 -0.025 0.000 2.106 93 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 93 E C 2.115 178.697 176.600 -0.030 0.000 0.984 93 E CA 1.283 57.666 56.400 -0.027 0.000 0.806 93 E CB -0.334 29.351 29.700 -0.024 0.000 0.750 93 E HN 0.404 nan 8.360 nan 0.000 0.458 94 L N 1.336 122.541 121.223 -0.030 0.000 2.046 94 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 94 L C 2.238 179.093 176.870 -0.025 0.000 1.077 94 L CA 1.922 56.741 54.840 -0.035 0.000 0.747 94 L CB -0.844 41.194 42.059 -0.035 0.000 0.896 94 L HN -0.001 nan 8.230 nan 0.000 0.432 95 T N -0.164 114.379 114.554 -0.018 0.000 2.720 95 T HA -0.193 4.155 4.350 -0.003 0.000 0.268 95 T C 1.707 176.412 174.700 0.009 0.000 1.037 95 T CA 2.016 64.113 62.100 -0.004 0.000 1.144 95 T CB -0.506 68.354 68.868 -0.014 0.000 0.864 95 T HN 0.529 nan 8.240 nan 0.000 0.444 96 N N 0.380 119.071 118.700 -0.015 0.000 2.120 96 N HA -0.065 4.673 4.740 -0.003 0.000 0.188 96 N C 2.020 177.530 175.510 -0.001 0.000 1.024 96 N CA 0.899 53.938 53.050 -0.018 0.000 0.852 96 N CB -0.011 38.451 38.487 -0.042 0.000 1.003 96 N HN 0.363 nan 8.380 nan 0.000 0.424 97 K N 0.610 120.996 120.400 -0.023 0.000 2.025 97 K HA -0.109 4.210 4.320 -0.003 0.000 0.207 97 K C 2.001 178.593 176.600 -0.013 0.000 1.049 97 K CA 0.732 56.995 56.287 -0.041 0.000 0.933 97 K CB -0.252 32.212 32.500 -0.059 0.000 0.714 97 K HN 0.082 nan 8.250 nan 0.000 0.438 98 L N 1.341 122.566 121.223 0.002 0.000 2.042 98 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 98 L C 2.416 179.347 176.870 0.102 0.000 1.076 98 L CA 1.904 56.771 54.840 0.045 0.000 0.749 98 L CB -0.782 41.293 42.059 0.027 0.000 0.893 98 L HN 0.327 nan 8.230 nan 0.000 0.432 99 H N -0.337 118.726 119.070 -0.011 0.000 2.353 99 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 99 H C 1.894 177.162 175.328 -0.099 0.000 1.090 99 H CA 1.571 57.607 56.048 -0.020 0.000 1.327 99 H CB 0.146 29.895 29.762 -0.021 0.000 1.383 99 H HN 0.459 nan 8.280 nan 0.000 0.508 100 A N 0.920 123.635 122.820 -0.175 0.000 1.877 100 A HA -0.186 4.133 4.320 -0.003 0.000 0.216 100 A C 2.423 179.667 177.584 -0.566 0.000 1.186 100 A CA 1.403 53.019 52.037 -0.702 0.000 0.620 100 A CB -1.317 17.303 19.000 -0.634 0.000 0.822 100 A HN 0.502 nan 8.150 nan 0.000 0.443 101 F N 2.100 121.830 119.950 -0.367 0.000 2.069 101 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 101 F C 2.803 178.483 175.800 -0.200 0.000 1.113 101 F CA 2.288 60.143 58.000 -0.240 0.000 1.214 101 F CB -0.504 38.405 39.000 -0.152 0.000 0.978 101 F HN 0.319 nan 8.300 nan 0.000 0.474 102 S N -0.276 115.338 115.700 -0.144 0.000 2.442 102 S HA -0.182 4.286 4.470 -0.003 0.000 0.236 102 S C 1.679 176.133 174.600 -0.243 0.000 1.007 102 S CA 1.252 59.331 58.200 -0.201 0.000 0.965 102 S CB -0.518 62.637 63.200 -0.075 0.000 0.773 102 S HN 0.371 nan 8.310 nan 0.000 0.504 103 M N 0.897 120.331 119.600 -0.275 0.000 2.505 103 M HA 0.307 4.785 4.480 -0.003 0.000 0.230 103 M C 1.526 177.847 176.300 0.035 0.000 1.153 103 M CA 0.565 55.816 55.300 -0.083 0.000 0.997 103 M CB -0.665 31.983 32.600 0.080 0.000 1.606 103 M HN 0.662 nan 8.290 nan 0.000 0.481 104 G N 1.252 109.958 108.800 -0.157 0.000 2.141 104 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.231 104 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.231 104 G C 0.235 175.098 174.900 -0.062 0.000 0.984 104 G CA -0.010 45.029 45.100 -0.101 0.000 0.660 104 G HN 0.455 nan 8.290 nan 0.000 0.525 105 K N 1.035 121.302 120.400 -0.222 0.000 2.412 105 K HA 0.293 4.611 4.320 -0.003 0.000 0.284 105 K C 0.331 176.882 176.600 -0.082 0.000 1.046 105 K CA -0.152 56.027 56.287 -0.179 0.000 0.999 105 K CB 0.271 32.470 32.500 -0.502 0.000 0.941 105 K HN 0.002 nan 8.250 nan 0.000 0.474 106 K N 2.176 122.569 120.400 -0.012 0.000 2.144 106 K HA 0.134 4.452 4.320 -0.003 0.000 0.270 106 K C -0.247 176.360 176.600 0.012 0.000 1.005 106 K CA -0.394 55.899 56.287 0.009 0.000 0.932 106 K CB 1.478 33.993 32.500 0.026 0.000 1.021 106 K HN 0.563 nan 8.250 nan 0.000 0.462 107 S N 0.545 116.262 115.700 0.028 0.000 2.563 107 S HA 0.131 4.599 4.470 -0.003 0.000 0.294 107 S C 1.183 175.789 174.600 0.010 0.000 1.279 107 S CA 0.855 59.067 58.200 0.020 0.000 1.069 107 S CB -0.078 63.137 63.200 0.025 0.000 0.828 107 S HN 0.819 nan 8.310 nan 0.000 0.497 108 G N 2.261 111.063 108.800 0.002 0.000 2.187 108 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.261 108 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.261 108 G C -0.137 174.762 174.900 -0.000 0.000 1.000 108 G CA 0.251 45.351 45.100 0.001 0.000 0.718 108 G HN 0.513 nan 8.290 nan 0.000 0.519 109 K N -0.059 120.339 120.400 -0.004 0.000 2.340 109 K HA 0.479 4.798 4.320 -0.003 0.000 0.244 109 K C 0.536 177.106 176.600 -0.049 0.000 0.973 109 K CA -0.918 55.362 56.287 -0.012 0.000 0.828 109 K CB 1.475 33.981 32.500 0.011 0.000 1.226 109 K HN 0.239 nan 8.250 nan 0.000 0.437 110 K N 0.665 120.992 120.400 -0.122 0.000 2.380 110 K HA 0.102 4.420 4.320 -0.003 0.000 0.267 110 K C -0.173 176.214 176.600 -0.355 0.000 0.990 110 K CA -0.046 56.087 56.287 -0.256 0.000 0.946 110 K CB 0.222 32.471 32.500 -0.420 0.000 0.937 110 K HN 0.337 nan 8.250 nan 0.000 0.491 111 F N 3.345 123.032 119.950 -0.438 0.000 2.411 111 F HA 0.370 4.896 4.527 -0.002 0.000 0.352 111 F C -1.302 174.299 175.800 -0.332 0.000 1.123 111 F CA -1.488 56.338 58.000 -0.291 0.000 1.044 111 F CB 0.281 39.264 39.000 -0.029 0.000 1.135 111 F HN 0.238 nan 8.300 nan 0.000 0.461 112 F N 5.895 125.820 119.950 -0.040 0.000 2.443 112 F HA 0.703 5.228 4.527 -0.004 0.000 0.335 112 F C -0.208 175.363 175.800 -0.383 0.000 1.104 112 F CA -1.099 56.779 58.000 -0.204 0.000 1.013 112 F CB 1.628 40.588 39.000 -0.066 0.000 1.136 112 F HN 0.378 nan 8.300 nan 0.000 0.470 113 V N 1.802 121.613 119.914 -0.171 0.000 3.087 113 V HA 0.830 4.948 4.120 -0.003 0.000 0.306 113 V C -1.170 174.869 176.094 -0.092 0.000 1.187 113 V CA -0.145 62.044 62.300 -0.185 0.000 0.999 113 V CB 2.495 34.116 31.823 -0.338 0.000 1.049 113 V HN 0.904 nan 8.190 nan 0.000 0.431 114 T N 2.376 116.843 114.554 -0.144 0.000 2.868 114 T HA 0.420 4.768 4.350 -0.003 0.000 0.306 114 T C -0.224 174.298 174.700 -0.296 0.000 1.224 114 T CA 0.051 62.029 62.100 -0.203 0.000 1.012 114 T CB 1.612 70.321 68.868 -0.264 0.000 1.221 114 T HN 1.026 nan 8.240 nan 0.000 0.499 115 N N 1.405 119.985 118.700 -0.200 0.000 2.203 115 N HA 0.091 4.829 4.740 -0.003 0.000 0.207 115 N C 0.220 175.701 175.510 -0.048 0.000 1.130 115 N CA -0.002 52.981 53.050 -0.111 0.000 0.861 115 N CB -0.429 38.050 38.487 -0.013 0.000 1.005 115 N HN 0.794 nan 8.380 nan 0.000 0.507 116 H N -0.868 118.222 119.070 0.032 0.000 2.899 116 H HA -0.163 4.391 4.556 -0.003 0.000 0.282 116 H C -0.698 174.647 175.328 0.029 0.000 1.198 116 H CA 1.117 57.181 56.048 0.027 0.000 1.140 116 H CB -1.789 27.986 29.762 0.022 0.000 1.317 116 H HN 0.637 nan 8.280 nan 0.000 0.375 117 E N 0.944 121.203 120.200 0.098 0.000 2.216 117 E HA 0.392 4.741 4.350 -0.003 0.000 0.279 117 E C -0.012 176.638 176.600 0.082 0.000 0.997 117 E CA -0.691 55.757 56.400 0.079 0.000 0.817 117 E CB 1.066 30.798 29.700 0.054 0.000 1.096 117 E HN 0.238 nan 8.360 nan 0.000 0.393 118 R N 4.172 124.716 120.500 0.072 0.000 2.368 118 R HA 0.528 4.866 4.340 -0.003 0.000 0.302 118 R C -0.036 176.311 176.300 0.078 0.000 1.002 118 R CA -0.216 55.929 56.100 0.075 0.000 0.929 118 R CB 1.174 31.492 30.300 0.029 0.000 1.073 118 R HN 0.566 nan 8.270 nan 0.000 0.464 119 M N -0.188 119.494 119.600 0.138 0.000 2.790 119 M HA 0.483 4.962 4.480 -0.003 0.000 0.272 119 M C -3.030 173.402 176.300 0.221 0.000 1.168 119 M CA -2.456 52.916 55.300 0.119 0.000 0.829 119 M CB 2.231 34.873 32.600 0.069 0.000 1.675 119 M HN 0.166 nan 8.290 nan 0.000 0.505 120 P HA 0.118 nan 4.420 nan 0.000 0.271 120 P C -0.032 177.212 177.300 -0.095 0.000 1.233 120 P CA -0.212 62.937 63.100 0.082 0.000 0.789 120 P CB 0.303 32.012 31.700 0.015 0.000 0.951 121 F N 1.563 121.160 119.950 -0.587 0.000 2.126 121 F HA -0.234 4.291 4.527 -0.004 0.000 0.299 121 F C 2.143 177.737 175.800 -0.344 0.000 1.096 121 F CA 2.005 59.530 58.000 -0.792 0.000 1.255 121 F CB -0.791 37.671 39.000 -0.898 0.000 0.997 121 F HN 0.183 nan 8.300 nan 0.000 0.479 122 S N 0.165 115.725 115.700 -0.233 0.000 2.387 122 S HA -0.241 4.227 4.470 -0.003 0.000 0.230 122 S C 1.922 176.368 174.600 -0.256 0.000 1.035 122 S CA 1.681 59.746 58.200 -0.225 0.000 1.014 122 S CB -0.341 62.804 63.200 -0.091 0.000 0.836 122 S HN 0.444 nan 8.310 nan 0.000 0.466 123 K N 0.526 120.806 120.400 -0.200 0.000 2.116 123 K HA 0.057 4.375 4.320 -0.003 0.000 0.203 123 K C 2.053 178.543 176.600 -0.183 0.000 1.052 123 K CA 0.771 56.970 56.287 -0.147 0.000 0.952 123 K CB -0.275 32.181 32.500 -0.074 0.000 0.729 123 K HN 0.175 nan 8.250 nan 0.000 0.446 124 V N 2.314 122.077 119.914 -0.251 0.000 2.287 124 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 124 V C 2.092 178.004 176.094 -0.303 0.000 1.053 124 V CA 1.806 63.967 62.300 -0.232 0.000 1.027 124 V CB -0.468 31.210 31.823 -0.242 0.000 0.646 124 V HN 0.303 nan 8.190 nan 0.000 0.447 125 K N 0.270 120.373 120.400 -0.495 0.000 2.032 125 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 125 K C 2.355 178.822 176.600 -0.221 0.000 1.048 125 K CA 1.620 57.670 56.287 -0.395 0.000 0.927 125 K CB -0.511 31.707 32.500 -0.469 0.000 0.712 125 K HN 0.486 nan 8.250 nan 0.000 0.441 126 A N 1.549 124.255 122.820 -0.190 0.000 1.858 126 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 126 A C 2.144 179.676 177.584 -0.086 0.000 1.190 126 A CA 1.315 53.283 52.037 -0.116 0.000 0.617 126 A CB -0.652 18.290 19.000 -0.097 0.000 0.827 126 A HN 0.231 nan 8.150 nan 0.000 0.443 127 L N 0.001 121.173 121.223 -0.086 0.000 1.989 127 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 127 L C 2.540 179.385 176.870 -0.041 0.000 1.071 127 L CA 2.278 57.088 54.840 -0.050 0.000 0.749 127 L CB -0.976 41.058 42.059 -0.042 0.000 0.890 127 L HN 0.501 nan 8.230 nan 0.000 0.431 128 c N -1.154 117.400 118.600 -0.076 0.000 2.413 128 c HA -0.130 4.438 4.570 -0.003 0.000 0.277 128 c C 2.896 176.944 174.090 -0.070 0.000 1.265 128 c CA 1.111 57.388 56.329 -0.087 0.000 1.752 128 c CB -1.266 41.152 42.510 -0.154 0.000 1.998 128 c HN 0.635 nan 8.230 nan 0.000 0.489 129 S N 0.174 115.831 115.700 -0.072 0.000 2.368 129 S HA -0.214 4.254 4.470 -0.003 0.000 0.225 129 S C 1.836 176.428 174.600 -0.012 0.000 1.030 129 S CA 1.476 59.647 58.200 -0.048 0.000 0.999 129 S CB -0.443 62.724 63.200 -0.055 0.000 0.844 129 S HN 0.771 nan 8.310 nan 0.000 0.459 130 E N 0.849 121.043 120.200 -0.010 0.000 2.204 130 E HA -0.103 4.245 4.350 -0.003 0.000 0.195 130 E C 1.229 177.851 176.600 0.037 0.000 0.990 130 E CA 0.770 57.174 56.400 0.007 0.000 0.821 130 E CB -0.081 29.619 29.700 -0.001 0.000 0.750 130 E HN 0.455 nan 8.360 nan 0.000 0.477 131 L N 0.028 121.293 121.223 0.070 0.000 2.611 131 L HA 0.209 4.547 4.340 -0.003 0.000 0.229 131 L C 0.121 177.138 176.870 0.245 0.000 1.137 131 L CA -0.236 54.696 54.840 0.154 0.000 0.901 131 L CB 0.197 42.403 42.059 0.244 0.000 1.098 131 L HN 0.015 nan 8.230 nan 0.000 0.456 132 R N 0.126 120.709 120.500 0.139 0.000 3.531 132 R HA -0.146 4.192 4.340 -0.003 0.000 0.280 132 R C 0.094 176.484 176.300 0.149 0.000 1.130 132 R CA 0.784 56.964 56.100 0.134 0.000 0.757 132 R CB -2.310 28.076 30.300 0.143 0.000 1.218 132 R HN 0.522 nan 8.270 nan 0.000 0.454 133 G N -2.103 106.664 108.800 -0.054 0.000 3.176 133 G HA2 0.767 4.725 3.960 -0.003 0.000 0.272 133 G HA3 0.767 4.725 3.960 -0.003 0.000 0.272 133 G C -0.534 174.162 174.900 -0.340 0.000 1.349 133 G CA 0.165 44.957 45.100 -0.512 0.000 0.953 133 G HN 0.360 nan 8.290 nan 0.000 0.559 134 T N -3.328 110.989 114.554 -0.396 0.000 2.865 134 T HA 0.578 4.927 4.350 -0.003 0.000 0.294 134 T C -0.542 174.046 174.700 -0.186 0.000 1.119 134 T CA -0.595 61.377 62.100 -0.213 0.000 1.007 134 T CB 1.340 70.128 68.868 -0.134 0.000 1.225 134 T HN 0.632 nan 8.240 nan 0.000 0.515 135 V N 2.015 121.867 119.914 -0.104 0.000 2.540 135 V HA 0.444 4.562 4.120 -0.003 0.000 0.297 135 V C 1.429 177.524 176.094 0.002 0.000 1.024 135 V CA -0.228 62.043 62.300 -0.048 0.000 1.105 135 V CB -0.218 31.609 31.823 0.006 0.000 0.938 135 V HN 1.262 nan 8.190 nan 0.000 0.482 136 A N 7.188 130.017 122.820 0.016 0.000 2.580 136 A HA 0.274 4.592 4.320 -0.003 0.000 0.244 136 A C -0.103 177.480 177.584 -0.003 0.000 1.045 136 A CA 0.520 52.589 52.037 0.052 0.000 0.761 136 A CB -0.474 18.496 19.000 -0.049 0.000 0.962 136 A HN 0.755 nan 8.150 nan 0.000 0.512 137 I N 5.576 126.169 120.570 0.039 0.000 2.439 137 I HA 0.295 4.463 4.170 -0.003 0.000 0.283 137 I C -2.311 173.799 176.117 -0.011 0.000 1.023 137 I CA -2.057 59.235 61.300 -0.014 0.000 1.100 137 I CB 2.600 40.564 38.000 -0.059 0.000 1.238 137 I HN 0.489 nan 8.210 nan 0.000 0.445 138 P HA 0.256 nan 4.420 nan 0.000 0.287 138 P C -0.359 176.932 177.300 -0.015 0.000 1.281 138 P CA -0.480 62.604 63.100 -0.028 0.000 0.781 138 P CB 1.380 33.118 31.700 0.064 0.000 0.903 139 R N 2.552 122.960 120.500 -0.154 0.000 2.362 139 R HA 0.187 4.525 4.340 -0.003 0.000 0.227 139 R C 0.371 176.405 176.300 -0.443 0.000 0.905 139 R CA 0.159 56.167 56.100 -0.154 0.000 1.067 139 R CB -0.346 29.906 30.300 -0.080 0.000 1.078 139 R HN 0.672 nan 8.270 nan 0.000 0.516 140 N N -2.810 115.357 118.700 -0.888 0.000 3.261 140 N HA 0.191 4.929 4.740 -0.003 0.000 0.248 140 N C 0.207 175.244 175.510 -0.788 0.000 1.498 140 N CA -0.062 52.401 53.050 -0.979 0.000 0.884 140 N CB 0.046 38.371 38.487 -0.270 0.000 1.428 140 N HN -0.212 nan 8.380 nan 0.000 0.517 141 A N -0.103 122.582 122.820 -0.225 0.000 1.892 141 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 141 A C 1.799 179.359 177.584 -0.041 0.000 1.188 141 A CA 2.274 54.310 52.037 -0.002 0.000 0.631 141 A CB -1.279 17.765 19.000 0.073 0.000 0.822 141 A HN 0.852 nan 8.150 nan 0.000 0.447 142 E N -0.060 120.112 120.200 -0.047 0.000 2.033 142 E HA -0.282 4.066 4.350 -0.003 0.000 0.199 142 E C 1.910 178.510 176.600 0.000 0.000 1.011 142 E CA 1.766 58.160 56.400 -0.010 0.000 0.815 142 E CB -0.267 29.434 29.700 0.002 0.000 0.755 142 E HN 0.754 nan 8.360 nan 0.000 0.451 143 E N -0.018 120.167 120.200 -0.025 0.000 2.106 143 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 143 E C 2.021 178.556 176.600 -0.108 0.000 0.984 143 E CA 1.036 57.448 56.400 0.020 0.000 0.806 143 E CB -0.182 29.549 29.700 0.052 0.000 0.750 143 E HN 0.260 nan 8.360 nan 0.000 0.458 144 N N 1.374 120.012 118.700 -0.102 0.000 2.084 144 N HA -0.211 4.528 4.740 -0.003 0.000 0.190 144 N C 1.707 177.203 175.510 -0.024 0.000 1.030 144 N CA 1.475 54.519 53.050 -0.010 0.000 0.849 144 N CB 0.031 38.610 38.487 0.153 0.000 1.012 144 N HN -0.029 nan 8.380 nan 0.000 0.423 145 K N -0.359 120.038 120.400 -0.005 0.000 2.097 145 K HA -0.021 4.297 4.320 -0.003 0.000 0.205 145 K C 1.828 178.421 176.600 -0.010 0.000 1.050 145 K CA 1.162 57.450 56.287 0.001 0.000 0.938 145 K CB -0.209 32.300 32.500 0.015 0.000 0.718 145 K HN 0.245 nan 8.250 nan 0.000 0.442 146 A N 1.151 123.970 122.820 -0.002 0.000 1.902 146 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 146 A C 2.050 179.608 177.584 -0.043 0.000 1.181 146 A CA 1.361 53.426 52.037 0.048 0.000 0.623 146 A CB -0.497 18.619 19.000 0.194 0.000 0.818 146 A HN 0.335 nan 8.150 nan 0.000 0.443 147 I N -0.799 119.603 120.570 -0.279 0.000 2.353 147 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 147 I C 2.772 178.779 176.117 -0.184 0.000 1.119 147 I CA 1.467 62.514 61.300 -0.422 0.000 1.417 147 I CB -0.387 37.221 38.000 -0.653 0.000 1.078 147 I HN 0.537 nan 8.210 nan 0.000 0.421 148 Q N 1.441 121.170 119.800 -0.118 0.000 2.014 148 Q HA -0.279 4.059 4.340 -0.003 0.000 0.207 148 Q C 2.006 177.987 176.000 -0.033 0.000 0.993 148 Q CA 2.090 57.855 55.803 -0.062 0.000 0.850 148 Q CB -0.044 28.677 28.738 -0.028 0.000 0.916 148 Q HN 0.508 nan 8.270 nan 0.000 0.417 149 E N -0.599 119.593 120.200 -0.013 0.000 2.160 149 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 149 E C 2.032 178.654 176.600 0.037 0.000 0.991 149 E CA 1.257 57.665 56.400 0.013 0.000 0.810 149 E CB 0.101 29.814 29.700 0.023 0.000 0.742 149 E HN 0.217 nan 8.360 nan 0.000 0.466 150 V N 1.118 121.053 119.914 0.034 0.000 2.283 150 V HA -0.217 3.901 4.120 -0.003 0.000 0.243 150 V C 2.303 178.446 176.094 0.081 0.000 1.039 150 V CA 1.804 64.142 62.300 0.063 0.000 1.016 150 V CB -0.633 31.226 31.823 0.060 0.000 0.650 150 V HN 0.317 nan 8.190 nan 0.000 0.449 151 A N -1.131 121.707 122.820 0.031 0.000 1.902 151 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 151 A C 1.711 179.361 177.584 0.111 0.000 1.181 151 A CA 2.063 54.135 52.037 0.058 0.000 0.623 151 A CB -0.374 18.618 19.000 -0.013 0.000 0.818 151 A HN 0.605 nan 8.150 nan 0.000 0.443 152 K N -1.719 118.710 120.400 0.049 0.000 3.495 152 K HA -0.208 4.110 4.320 -0.003 0.000 0.315 152 K C 0.292 176.891 176.600 -0.001 0.000 1.301 152 K CA 1.376 57.677 56.287 0.023 0.000 0.985 152 K CB -2.415 30.101 32.500 0.028 0.000 1.244 152 K HN 0.869 nan 8.250 nan 0.000 0.433 153 T N -3.919 110.636 114.554 0.003 0.000 2.754 153 T HA 0.499 4.848 4.350 -0.003 0.000 0.296 153 T C -0.108 174.556 174.700 -0.061 0.000 1.205 153 T CA -0.859 61.230 62.100 -0.019 0.000 1.009 153 T CB 1.900 70.777 68.868 0.014 0.000 1.368 153 T HN -0.124 nan 8.240 nan 0.000 0.509 154 V N 1.563 121.419 119.914 -0.097 0.000 2.450 154 V HA 0.538 4.656 4.120 -0.003 0.000 0.281 154 V C 0.706 176.690 176.094 -0.184 0.000 1.019 154 V CA 0.314 62.477 62.300 -0.228 0.000 1.062 154 V CB -0.426 31.192 31.823 -0.341 0.000 0.979 154 V HN 1.214 nan 8.190 nan 0.000 0.477 155 A N 5.406 128.100 122.820 -0.211 0.000 2.423 155 A HA 0.878 5.196 4.320 -0.003 0.000 0.304 155 A C -0.848 176.654 177.584 -0.138 0.000 1.104 155 A CA -0.633 51.328 52.037 -0.127 0.000 0.757 155 A CB 0.977 19.950 19.000 -0.044 0.000 1.313 155 A HN 0.515 nan 8.150 nan 0.000 0.423 156 F N 0.338 120.350 119.950 0.104 0.000 2.410 156 F HA 0.507 5.033 4.527 -0.002 0.000 0.334 156 F C 0.513 176.329 175.800 0.026 0.000 1.134 156 F CA 0.244 58.316 58.000 0.119 0.000 1.227 156 F CB 0.677 39.868 39.000 0.320 0.000 1.194 156 F HN 0.328 nan 8.300 nan 0.000 0.571 157 L N 0.710 122.045 121.223 0.186 0.000 2.319 157 L HA 0.520 4.858 4.340 -0.003 0.000 0.267 157 L C 0.844 177.810 176.870 0.159 0.000 1.011 157 L CA -0.992 53.849 54.840 0.001 0.000 0.818 157 L CB 1.676 43.537 42.059 -0.331 0.000 1.316 157 L HN 0.731 nan 8.230 nan 0.000 0.432 158 G N 2.709 111.599 108.800 0.149 0.000 3.455 158 G HA2 0.339 4.297 3.960 -0.003 0.000 0.250 158 G HA3 0.339 4.297 3.960 -0.003 0.000 0.250 158 G C -0.129 174.909 174.900 0.230 0.000 1.071 158 G CA 0.013 45.269 45.100 0.260 0.000 1.812 158 G HN 0.165 nan 8.290 nan 0.000 0.643 159 I N 1.150 121.789 120.570 0.115 0.000 2.498 159 I HA 0.556 4.724 4.170 -0.003 0.000 0.290 159 I C 0.005 176.149 176.117 0.045 0.000 1.032 159 I CA -0.764 60.616 61.300 0.133 0.000 1.073 159 I CB 1.231 39.298 38.000 0.113 0.000 1.251 159 I HN 0.179 nan 8.210 nan 0.000 0.426 160 T N 0.392 114.976 114.554 0.051 0.000 2.889 160 T HA 0.455 4.803 4.350 -0.003 0.000 0.315 160 T C -0.471 174.092 174.700 -0.229 0.000 1.291 160 T CA -0.667 61.361 62.100 -0.119 0.000 1.028 160 T CB 2.669 71.404 68.868 -0.221 0.000 1.235 160 T HN 0.662 nan 8.240 nan 0.000 0.491 161 D N -0.087 120.013 120.400 -0.500 0.000 2.535 161 D HA 0.120 4.758 4.640 -0.003 0.000 0.229 161 D C 0.769 176.873 176.300 -0.326 0.000 1.238 161 D CA -0.335 53.333 54.000 -0.554 0.000 0.824 161 D CB 0.135 40.264 40.800 -1.118 0.000 1.045 161 D HN 0.767 nan 8.370 nan 0.000 0.500 162 E N 0.750 120.805 120.200 -0.240 0.000 2.086 162 E HA -0.204 4.144 4.350 -0.003 0.000 0.205 162 E C 2.020 178.554 176.600 -0.111 0.000 1.027 162 E CA 1.845 58.153 56.400 -0.155 0.000 0.830 162 E CB -0.015 29.620 29.700 -0.109 0.000 0.751 162 E HN 0.118 nan 8.360 nan 0.000 0.456 163 V N 0.623 120.481 119.914 -0.092 0.000 2.214 163 V HA -0.192 3.926 4.120 -0.003 0.000 0.245 163 V C 1.213 177.269 176.094 -0.063 0.000 1.047 163 V CA 1.885 64.148 62.300 -0.061 0.000 0.998 163 V CB -0.419 31.378 31.823 -0.043 0.000 0.633 163 V HN 0.228 nan 8.190 nan 0.000 0.446 164 T N 0.391 114.897 114.554 -0.080 0.000 2.833 164 T HA 0.355 4.703 4.350 -0.003 0.000 0.297 164 T C -0.510 174.129 174.700 -0.101 0.000 1.015 164 T CA -0.338 61.722 62.100 -0.067 0.000 0.963 164 T CB 1.389 70.232 68.868 -0.042 0.000 0.955 164 T HN 0.384 nan 8.240 nan 0.000 0.449 165 E N 2.100 122.249 120.200 -0.085 0.000 2.765 165 E HA 0.233 4.581 4.350 -0.003 0.000 0.256 165 E C 1.418 177.972 176.600 -0.077 0.000 0.935 165 E CA 1.704 58.048 56.400 -0.094 0.000 0.954 165 E CB -0.386 29.300 29.700 -0.023 0.000 0.908 165 E HN 0.927 nan 8.360 nan 0.000 0.500 166 G N 3.687 112.422 108.800 -0.109 0.000 2.199 166 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.254 166 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.254 166 G C 0.274 175.214 174.900 0.067 0.000 0.982 166 G CA 0.430 45.541 45.100 0.018 0.000 0.632 166 G HN 0.613 nan 8.290 nan 0.000 0.529 167 Q N 0.319 120.090 119.800 -0.048 0.000 2.644 167 Q HA 0.594 4.933 4.340 -0.003 0.000 0.245 167 Q C -0.530 175.459 176.000 -0.018 0.000 1.064 167 Q CA -0.968 54.848 55.803 0.023 0.000 0.860 167 Q CB -0.152 28.583 28.738 -0.005 0.000 1.145 167 Q HN 0.186 nan 8.270 nan 0.000 0.515 168 F N 2.762 122.728 119.950 0.028 0.000 2.543 168 F HA 0.145 4.671 4.527 -0.002 0.000 0.375 168 F C 0.548 176.309 175.800 -0.066 0.000 1.075 168 F CA 0.387 58.403 58.000 0.027 0.000 1.225 168 F CB 0.405 39.494 39.000 0.149 0.000 1.099 168 F HN 0.343 nan 8.300 nan 0.000 0.561 169 M N 3.136 122.757 119.600 0.036 0.000 2.664 169 M HA 0.333 4.811 4.480 -0.003 0.000 0.314 169 M C -0.940 175.353 176.300 -0.012 0.000 1.200 169 M CA -1.015 54.256 55.300 -0.048 0.000 0.916 169 M CB 1.558 34.158 32.600 -0.001 0.000 1.717 169 M HN 0.312 nan 8.290 nan 0.000 0.470 170 Y N 0.433 120.806 120.300 0.122 0.000 2.335 170 Y HA 0.170 4.717 4.550 -0.004 0.000 0.331 170 Y C 1.638 177.592 175.900 0.090 0.000 1.094 170 Y CA -0.561 57.604 58.100 0.108 0.000 1.253 170 Y CB 0.296 38.816 38.460 0.100 0.000 1.203 170 Y HN 0.528 nan 8.280 nan 0.000 0.508 171 V N -0.072 120.005 119.914 0.270 0.000 2.546 171 V HA -0.247 3.871 4.120 -0.003 0.000 0.254 171 V C 1.251 177.429 176.094 0.140 0.000 1.076 171 V CA 2.347 64.761 62.300 0.190 0.000 1.087 171 V CB -1.429 30.512 31.823 0.196 0.000 0.674 171 V HN 0.906 nan 8.190 nan 0.000 0.470 172 T N -2.441 112.204 114.554 0.152 0.000 3.163 172 T HA 0.563 4.911 4.350 -0.003 0.000 0.252 172 T C 0.893 175.668 174.700 0.126 0.000 1.056 172 T CA 0.440 62.599 62.100 0.099 0.000 0.947 172 T CB -0.393 68.502 68.868 0.046 0.000 1.016 172 T HN 1.950 nan 8.240 nan 0.000 0.554 173 G N -0.566 108.343 108.800 0.181 0.000 2.650 173 G HA2 0.448 4.406 3.960 -0.003 0.000 0.686 173 G HA3 0.448 4.406 3.960 -0.003 0.000 0.686 173 G C 0.009 175.060 174.900 0.252 0.000 1.205 173 G CA -0.497 44.704 45.100 0.169 0.000 0.781 173 G HN 1.897 nan 8.290 nan 0.000 0.648 174 G N -0.079 108.824 108.800 0.172 0.000 2.705 174 G HA2 0.267 4.225 3.960 -0.003 0.000 0.686 174 G HA3 0.267 4.225 3.960 -0.003 0.000 0.686 174 G C -0.045 174.892 174.900 0.061 0.000 1.285 174 G CA 0.262 45.466 45.100 0.174 0.000 0.800 174 G HN 1.197 nan 8.290 nan 0.000 0.611 175 R N -0.109 120.405 120.500 0.023 0.000 2.641 175 R HA 0.418 4.756 4.340 -0.003 0.000 0.269 175 R C 0.940 177.117 176.300 -0.205 0.000 1.074 175 R CA -0.745 55.320 56.100 -0.059 0.000 1.133 175 R CB 0.634 30.945 30.300 0.017 0.000 1.029 175 R HN 0.696 nan 8.270 nan 0.000 0.488 176 L N 2.184 123.246 121.223 -0.269 0.000 2.525 176 L HA -0.061 4.277 4.340 -0.003 0.000 0.278 176 L C 0.898 177.784 176.870 0.028 0.000 1.218 176 L CA 1.152 55.818 54.840 -0.291 0.000 0.878 176 L CB 0.810 42.868 42.059 -0.002 0.000 1.127 176 L HN 0.901 nan 8.230 nan 0.000 0.492 177 T N 2.176 116.864 114.554 0.223 0.000 3.556 177 T HA 0.142 4.490 4.350 -0.003 0.000 0.204 177 T C 0.303 175.131 174.700 0.212 0.000 0.896 177 T CA 0.091 62.335 62.100 0.240 0.000 1.380 177 T CB -0.769 68.285 68.868 0.309 0.000 1.584 177 T HN 0.401 nan 8.240 nan 0.000 0.411 178 Y N 3.942 124.338 120.300 0.161 0.000 2.526 178 Y HA 0.447 4.995 4.550 -0.003 0.000 0.330 178 Y C -0.025 175.803 175.900 -0.121 0.000 1.156 178 Y CA -0.403 57.714 58.100 0.028 0.000 1.419 178 Y CB 0.286 38.780 38.460 0.056 0.000 1.250 178 Y HN 0.697 nan 8.280 nan 0.000 0.540 179 S N 3.644 118.688 115.700 -1.094 0.000 2.588 179 S HA 0.444 4.912 4.470 -0.003 0.000 0.275 179 S C -1.027 172.420 174.600 -1.921 0.000 1.130 179 S CA -1.038 56.216 58.200 -1.576 0.000 0.855 179 S CB 1.840 64.544 63.200 -0.826 0.000 1.116 179 S HN 0.723 nan 8.310 nan 0.000 0.472 180 N N 0.100 117.344 118.700 -2.427 0.000 2.628 180 N HA 0.300 5.038 4.740 -0.003 0.000 0.299 180 N C -1.587 173.314 175.510 -1.014 0.000 1.834 180 N CA -0.528 51.624 53.050 -1.496 0.000 0.871 180 N CB 0.130 37.864 38.487 -1.254 0.000 1.377 180 N HN 0.728 nan 8.380 nan 0.000 0.493 181 W N 1.560 122.531 121.300 -0.548 0.000 2.209 181 W HA 0.101 4.758 4.660 -0.004 0.000 0.344 181 W C 1.173 177.615 176.519 -0.128 0.000 1.285 181 W CA -0.258 56.965 57.345 -0.204 0.000 1.267 181 W CB 0.563 29.918 29.460 -0.176 0.000 1.167 181 W HN 0.017 nan 8.180 nan 0.000 0.574 182 K N 3.346 123.906 120.400 0.266 0.000 2.185 182 K HA 0.110 4.428 4.320 -0.003 0.000 0.271 182 K C 0.226 176.887 176.600 0.101 0.000 1.013 182 K CA -0.780 55.587 56.287 0.133 0.000 0.943 182 K CB 0.512 33.093 32.500 0.135 0.000 0.998 182 K HN 0.443 nan 8.250 nan 0.000 0.468 183 K N 3.147 123.572 120.400 0.041 0.000 2.530 183 K HA -0.128 4.190 4.320 -0.003 0.000 0.280 183 K C -0.752 175.848 176.600 0.000 0.000 1.004 183 K CA 0.375 56.668 56.287 0.011 0.000 1.071 183 K CB 0.222 32.718 32.500 -0.005 0.000 0.876 183 K HN 0.710 nan 8.250 nan 0.000 0.487 184 D N 0.138 120.524 120.400 -0.023 0.000 2.876 184 D HA -0.128 4.511 4.640 -0.003 0.000 0.196 184 D C -0.780 175.483 176.300 -0.062 0.000 1.014 184 D CA 1.291 55.264 54.000 -0.044 0.000 1.012 184 D CB -0.586 40.189 40.800 -0.041 0.000 1.080 184 D HN 0.681 nan 8.370 nan 0.000 0.438 185 Q N -0.098 119.670 119.800 -0.053 0.000 2.309 185 Q HA 0.589 4.927 4.340 -0.003 0.000 0.264 185 Q C -2.330 173.371 176.000 -0.498 0.000 1.008 185 Q CA -1.630 54.105 55.803 -0.112 0.000 0.853 185 Q CB 1.453 30.277 28.738 0.143 0.000 1.314 185 Q HN 0.045 nan 8.270 nan 0.000 0.448 186 P HA 0.094 nan 4.420 nan 0.000 0.272 186 P C -0.002 177.193 177.300 -0.175 0.000 1.240 186 P CA 0.045 62.844 63.100 -0.502 0.000 0.791 186 P CB 0.663 32.005 31.700 -0.597 0.000 0.978 187 D N -1.090 119.304 120.400 -0.011 0.000 2.475 187 D HA -0.013 4.625 4.640 -0.003 0.000 0.306 187 D C -0.083 176.318 176.300 0.167 0.000 1.304 187 D CA 0.024 54.058 54.000 0.057 0.000 0.862 187 D CB -0.993 39.834 40.800 0.045 0.000 1.306 187 D HN 0.255 nan 8.370 nan 0.000 0.494 188 D N 0.708 121.221 120.400 0.188 0.000 2.706 188 D HA -0.250 4.388 4.640 -0.003 0.000 0.230 188 D C -0.733 175.772 176.300 0.341 0.000 1.184 188 D CA 0.479 54.615 54.000 0.226 0.000 0.628 188 D CB -1.451 39.477 40.800 0.214 0.000 1.019 188 D HN 0.418 nan 8.370 nan 0.000 0.415 189 W N 0.485 121.862 121.300 0.128 0.000 2.295 189 W HA 0.183 4.842 4.660 -0.001 0.000 0.335 189 W C 0.198 176.744 176.519 0.045 0.000 1.351 189 W CA -0.049 57.376 57.345 0.132 0.000 1.273 189 W CB -0.020 29.506 29.460 0.109 0.000 1.214 189 W HN 0.153 nan 8.180 nan 0.000 0.563 190 Y N 3.191 123.182 120.300 -0.514 0.000 2.458 190 Y HA 0.170 4.718 4.550 -0.003 0.000 0.254 190 Y C 2.258 177.379 175.900 -1.298 0.000 1.120 190 Y CA 0.724 58.344 58.100 -0.801 0.000 1.282 190 Y CB -0.244 37.974 38.460 -0.403 0.000 1.109 190 Y HN 0.641 nan 8.280 nan 0.000 0.526 191 G N 0.122 107.939 108.800 -1.637 0.000 2.516 191 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.221 191 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.221 191 G C 1.137 175.239 174.900 -1.330 0.000 1.107 191 G CA 1.359 45.600 45.100 -1.432 0.000 0.747 191 G HN 0.641 nan 8.290 nan 0.000 0.567 192 H N -0.913 117.333 119.070 -1.375 0.000 2.567 192 H HA 0.274 4.828 4.556 -0.003 0.000 0.276 192 H C 1.817 176.971 175.328 -0.290 0.000 1.016 192 H CA -0.413 55.271 56.048 -0.607 0.000 1.186 192 H CB -0.937 28.631 29.762 -0.323 0.000 1.351 192 H HN 0.265 nan 8.280 nan 0.000 0.605 193 G N 0.438 109.041 108.800 -0.329 0.000 2.412 193 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.297 193 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.297 193 G C 0.321 175.258 174.900 0.062 0.000 0.965 193 G CA 0.944 45.978 45.100 -0.110 0.000 1.134 193 G HN 0.574 nan 8.290 nan 0.000 0.511 194 L N -0.654 120.709 121.223 0.234 0.000 2.775 194 L HA 0.744 5.082 4.340 -0.003 0.000 0.175 194 L C 1.154 178.077 176.870 0.087 0.000 1.110 194 L CA 1.836 56.757 54.840 0.135 0.000 0.862 194 L CB 0.289 42.377 42.059 0.047 0.000 1.381 194 L HN 0.869 nan 8.230 nan 0.000 0.499 195 G N -0.630 108.262 108.800 0.152 0.000 2.413 195 G HA2 0.517 4.475 3.960 -0.003 0.000 0.285 195 G HA3 0.517 4.475 3.960 -0.003 0.000 0.285 195 G C 0.029 174.950 174.900 0.035 0.000 1.337 195 G CA 0.191 45.326 45.100 0.058 0.000 1.324 195 G HN 0.756 nan 8.290 nan 0.000 0.611 196 G N 1.093 109.876 108.800 -0.028 0.000 2.574 196 G HA2 0.224 4.183 3.960 -0.003 0.000 0.282 196 G HA3 0.224 4.183 3.960 -0.003 0.000 0.282 196 G C 1.030 175.399 174.900 -0.886 0.000 1.257 196 G CA 0.767 45.730 45.100 -0.228 0.000 0.956 196 G HN 1.845 nan 8.290 nan 0.000 0.560 197 G N -1.157 106.823 108.800 -1.366 0.000 3.434 197 G HA2 0.567 4.525 3.960 -0.003 0.000 0.192 197 G HA3 0.567 4.525 3.960 -0.003 0.000 0.192 197 G C -0.236 174.533 174.900 -0.219 0.000 1.704 197 G CA 0.559 44.863 45.100 -1.327 0.000 0.936 197 G HN 0.792 nan 8.290 nan 0.000 0.623 198 E N 0.337 120.473 120.200 -0.107 0.000 2.279 198 E HA 0.293 4.641 4.350 -0.003 0.000 0.252 198 E C -1.183 175.408 176.600 -0.016 0.000 0.894 198 E CA -0.363 56.047 56.400 0.017 0.000 0.785 198 E CB 1.928 31.721 29.700 0.155 0.000 1.237 198 E HN 0.233 nan 8.360 nan 0.000 0.418 199 D N 1.172 121.520 120.400 -0.086 0.000 2.398 199 D HA 0.121 4.759 4.640 -0.003 0.000 0.210 199 D C -0.140 176.063 176.300 -0.163 0.000 1.094 199 D CA 0.134 54.032 54.000 -0.170 0.000 0.839 199 D CB 0.360 41.040 40.800 -0.201 0.000 0.963 199 D HN 0.230 nan 8.370 nan 0.000 0.506 200 c N -0.132 118.422 118.600 -0.076 0.000 2.668 200 c HA 0.766 5.334 4.570 -0.003 0.000 0.355 200 c C -0.066 174.084 174.090 0.099 0.000 1.277 200 c CA -0.639 55.616 56.329 -0.124 0.000 1.787 200 c CB 2.122 44.481 42.510 -0.251 0.000 2.233 200 c HN -0.071 nan 8.230 nan 0.000 0.495 201 V N 0.892 120.850 119.914 0.074 0.000 2.841 201 V HA 0.590 4.708 4.120 -0.003 0.000 0.310 201 V C -0.617 175.501 176.094 0.041 0.000 1.090 201 V CA -0.502 61.841 62.300 0.073 0.000 0.930 201 V CB 1.626 33.444 31.823 -0.008 0.000 1.014 201 V HN 1.120 nan 8.190 nan 0.000 0.425 202 H N 2.037 121.021 119.070 -0.143 0.000 2.946 202 H HA 0.821 5.375 4.556 -0.003 0.000 0.365 202 H C -1.565 173.583 175.328 -0.300 0.000 1.197 202 H CA -1.385 54.486 56.048 -0.295 0.000 1.131 202 H CB 2.427 31.862 29.762 -0.545 0.000 1.849 202 H HN 0.481 nan 8.280 nan 0.000 0.555 203 I N 2.616 123.031 120.570 -0.259 0.000 2.354 203 I HA 0.213 4.381 4.170 -0.003 0.000 0.292 203 I C 0.080 176.020 176.117 -0.296 0.000 0.989 203 I CA -1.101 60.064 61.300 -0.224 0.000 1.188 203 I CB 1.864 39.761 38.000 -0.172 0.000 1.342 203 I HN 0.340 nan 8.210 nan 0.000 0.457 204 V N 4.939 124.711 119.914 -0.237 0.000 3.214 204 V HA 0.024 4.142 4.120 -0.003 0.000 0.306 204 V C 1.180 177.198 176.094 -0.126 0.000 1.078 204 V CA -0.225 61.934 62.300 -0.234 0.000 1.077 204 V CB 0.898 32.622 31.823 -0.164 0.000 1.121 204 V HN 0.733 nan 8.190 nan 0.000 0.468 205 D N 1.648 121.986 120.400 -0.104 0.000 2.265 205 D HA -0.152 4.486 4.640 -0.003 0.000 0.208 205 D C 1.605 177.881 176.300 -0.039 0.000 0.977 205 D CA 1.719 55.682 54.000 -0.063 0.000 0.871 205 D CB -0.121 40.648 40.800 -0.051 0.000 0.925 205 D HN 0.807 nan 8.370 nan 0.000 0.485 206 N N -0.295 118.384 118.700 -0.035 0.000 2.494 206 N HA -0.004 4.734 4.740 -0.003 0.000 0.182 206 N C 1.497 177.006 175.510 -0.001 0.000 1.076 206 N CA 1.207 54.247 53.050 -0.017 0.000 0.908 206 N CB 0.019 38.497 38.487 -0.015 0.000 0.967 206 N HN 0.150 nan 8.380 nan 0.000 0.449 207 G N -0.794 108.010 108.800 0.006 0.000 2.234 207 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.235 207 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.235 207 G C -0.038 174.934 174.900 0.122 0.000 0.997 207 G CA 0.237 45.366 45.100 0.047 0.000 0.623 207 G HN 0.289 nan 8.290 nan 0.000 0.514 208 L N -0.524 120.752 121.223 0.088 0.000 2.475 208 L HA 0.546 4.884 4.340 -0.003 0.000 0.250 208 L C 0.843 177.911 176.870 0.329 0.000 1.224 208 L CA -0.626 54.287 54.840 0.122 0.000 0.821 208 L CB 0.192 42.283 42.059 0.055 0.000 1.141 208 L HN 0.168 nan 8.230 nan 0.000 0.494 209 W N 0.272 121.509 121.300 -0.104 0.000 2.578 209 W HA 0.490 5.149 4.660 -0.001 0.000 0.353 209 W C -0.263 176.348 176.519 0.153 0.000 1.088 209 W CA -0.851 56.423 57.345 -0.119 0.000 1.235 209 W CB 0.822 29.942 29.460 -0.567 0.000 1.362 209 W HN 0.314 nan 8.180 nan 0.000 0.592 210 N N 1.089 120.099 118.700 0.517 0.000 2.431 210 N HA 0.155 4.893 4.740 -0.003 0.000 0.275 210 N C -1.809 173.974 175.510 0.454 0.000 1.091 210 N CA -0.471 52.900 53.050 0.535 0.000 0.922 210 N CB 1.193 39.957 38.487 0.462 0.000 1.666 210 N HN 0.316 nan 8.380 nan 0.000 0.484 211 D N 2.525 123.190 120.400 0.441 0.000 2.304 211 D HA 0.399 5.037 4.640 -0.003 0.000 0.250 211 D C -0.354 176.017 176.300 0.119 0.000 1.107 211 D CA -0.065 54.141 54.000 0.344 0.000 0.885 211 D CB 1.144 42.205 40.800 0.436 0.000 1.192 211 D HN 0.443 nan 8.370 nan 0.000 0.436 212 I N 0.185 120.749 120.570 -0.011 0.000 3.074 212 I HA 0.294 4.462 4.170 -0.003 0.000 0.310 212 I C -0.500 175.620 176.117 0.005 0.000 1.153 212 I CA -0.823 60.437 61.300 -0.068 0.000 0.993 212 I CB 2.243 39.981 38.000 -0.435 0.000 1.237 212 I HN 0.435 nan 8.210 nan 0.000 0.443 213 S N 2.551 118.226 115.700 -0.043 0.000 2.552 213 S HA 0.014 4.482 4.470 -0.003 0.000 0.289 213 S C 1.060 175.661 174.600 0.002 0.000 1.304 213 S CA -0.143 57.970 58.200 -0.146 0.000 1.063 213 S CB 0.068 62.993 63.200 -0.458 0.000 0.848 213 S HN 0.743 nan 8.310 nan 0.000 0.499 214 c N 4.080 122.644 118.600 -0.059 0.000 2.511 214 c HA 0.076 4.644 4.570 -0.003 0.000 0.277 214 c C 2.073 176.152 174.090 -0.018 0.000 1.451 214 c CA 0.086 56.370 56.329 -0.074 0.000 1.735 214 c CB -1.602 40.829 42.510 -0.131 0.000 1.704 214 c HN 0.867 nan 8.230 nan 0.000 0.571 215 Q N 0.198 119.992 119.800 -0.010 0.000 2.282 215 Q HA 0.291 4.629 4.340 -0.003 0.000 0.206 215 Q C 0.944 176.968 176.000 0.041 0.000 0.878 215 Q CA -0.133 55.670 55.803 -0.001 0.000 0.944 215 Q CB 0.335 29.048 28.738 -0.042 0.000 1.100 215 Q HN 0.624 nan 8.270 nan 0.000 0.509 216 A N 0.936 123.821 122.820 0.108 0.000 2.327 216 A HA 0.389 4.708 4.320 -0.003 0.000 0.255 216 A C -0.026 177.629 177.584 0.118 0.000 1.099 216 A CA -0.197 51.881 52.037 0.069 0.000 0.801 216 A CB 0.634 19.700 19.000 0.110 0.000 1.062 216 A HN 0.093 nan 8.150 nan 0.000 0.496 217 S N 0.940 116.520 115.700 -0.200 0.000 2.456 217 S HA 0.603 5.071 4.470 -0.003 0.000 0.316 217 S C -0.802 173.467 174.600 -0.552 0.000 1.089 217 S CA -0.480 57.638 58.200 -0.136 0.000 1.101 217 S CB 0.322 63.480 63.200 -0.069 0.000 0.995 217 S HN 0.658 nan 8.310 nan 0.000 0.468 218 H N 0.520 119.632 119.070 0.070 0.000 2.961 218 H HA 0.329 4.884 4.556 -0.002 0.000 0.371 218 H C -0.192 175.138 175.328 0.003 0.000 1.190 218 H CA -0.650 55.272 56.048 -0.209 0.000 1.138 218 H CB 1.129 30.382 29.762 -0.847 0.000 1.816 218 H HN 0.418 nan 8.280 nan 0.000 0.551 219 T N 1.503 116.127 114.554 0.116 0.000 2.872 219 T HA 0.129 4.477 4.350 -0.003 0.000 0.292 219 T C 0.544 175.333 174.700 0.148 0.000 1.036 219 T CA 0.382 62.550 62.100 0.112 0.000 1.136 219 T CB -0.026 68.891 68.868 0.083 0.000 1.052 219 T HN 0.589 nan 8.240 nan 0.000 0.512 220 A N 3.639 126.526 122.820 0.111 0.000 2.252 220 A HA 0.591 4.909 4.320 -0.003 0.000 0.309 220 A C -0.268 177.331 177.584 0.026 0.000 1.285 220 A CA -0.635 51.457 52.037 0.092 0.000 0.900 220 A CB 0.488 19.521 19.000 0.055 0.000 1.157 220 A HN 0.686 nan 8.150 nan 0.000 0.536 221 V N 2.605 122.535 119.914 0.027 0.000 2.487 221 V HA 0.355 4.473 4.120 -0.003 0.000 0.298 221 V C -0.142 175.943 176.094 -0.015 0.000 1.028 221 V CA -0.607 61.688 62.300 -0.009 0.000 0.860 221 V CB 1.113 32.921 31.823 -0.024 0.000 0.991 221 V HN 1.020 nan 8.190 nan 0.000 0.427 222 c N 3.782 122.360 118.600 -0.037 0.000 2.399 222 c HA 0.819 5.387 4.570 -0.003 0.000 0.348 222 c C 0.119 174.101 174.090 -0.179 0.000 1.183 222 c CA -0.671 55.573 56.329 -0.142 0.000 2.023 222 c CB 1.323 43.719 42.510 -0.190 0.000 2.361 222 c HN 1.031 nan 8.230 nan 0.000 0.521 223 E N 0.364 120.324 120.200 -0.399 0.000 2.288 223 E HA 0.759 5.107 4.350 -0.003 0.000 0.268 223 E C -1.902 174.208 176.600 -0.817 0.000 0.885 223 E CA -0.412 55.766 56.400 -0.370 0.000 0.767 223 E CB 1.364 31.041 29.700 -0.037 0.000 1.220 223 E HN 0.499 nan 8.360 nan 0.000 0.427 224 F N 1.224 121.079 119.950 -0.159 0.000 2.563 224 F HA 0.443 4.968 4.527 -0.004 0.000 0.316 224 F C -2.154 173.615 175.800 -0.053 0.000 1.076 224 F CA -2.415 55.559 58.000 -0.044 0.000 0.921 224 F CB 1.952 40.996 39.000 0.073 0.000 1.209 224 F HN 0.327 nan 8.300 nan 0.000 0.462 225 P HA 0.065 nan 4.420 nan 0.000 0.266 225 P C -0.484 176.846 177.300 0.051 0.000 1.193 225 P CA -0.022 63.106 63.100 0.046 0.000 0.770 225 P CB 0.679 32.410 31.700 0.052 0.000 0.836 226 A N 0.000 122.823 122.820 0.006 0.000 2.254 226 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 226 A CA 0.000 52.038 52.037 0.001 0.000 0.836 226 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486