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_1 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 1.414 121.983 120.570 -0.002 0.000 2.142 74 I HA -0.153 4.018 4.170 0.001 0.000 0.240 74 I C 1.908 178.024 176.117 -0.002 0.000 1.078 74 I CA 2.658 63.957 61.300 -0.002 0.000 1.343 74 I CB -0.140 37.859 38.000 -0.002 0.000 1.046 74 I HN 0.457 nan 8.210 nan 0.000 0.405 75 E N -0.571 119.628 120.200 -0.002 0.000 2.110 75 E HA -0.180 4.170 4.350 0.001 0.000 0.193 75 E C 2.274 178.872 176.600 -0.003 0.000 0.988 75 E CA 1.605 58.003 56.400 -0.003 0.000 0.804 75 E CB -0.185 29.514 29.700 -0.002 0.000 0.745 75 E HN 0.374 nan 8.360 nan 0.000 0.458 76 V N 1.362 121.274 119.914 -0.003 0.000 2.343 76 V HA -0.288 3.832 4.120 0.001 0.000 0.247 76 V C 2.025 178.117 176.094 -0.003 0.000 1.051 76 V CA 1.798 64.096 62.300 -0.003 0.000 1.036 76 V CB -0.343 31.479 31.823 -0.003 0.000 0.654 76 V HN 0.211 nan 8.190 nan 0.000 0.451 77 K N -0.361 120.037 120.400 -0.003 0.000 2.097 77 K HA -0.091 4.229 4.320 0.001 0.000 0.205 77 K C 2.115 178.713 176.600 -0.003 0.000 1.050 77 K CA 1.226 57.511 56.287 -0.003 0.000 0.938 77 K CB -0.276 32.223 32.500 -0.003 0.000 0.718 77 K HN 0.354 nan 8.250 nan 0.000 0.442 78 L N 0.467 121.688 121.223 -0.003 0.000 2.083 78 L HA -0.176 4.164 4.340 0.001 0.000 0.209 78 L C 2.541 179.409 176.870 -0.004 0.000 1.083 78 L CA 1.059 55.897 54.840 -0.003 0.000 0.752 78 L CB -0.469 41.588 42.059 -0.003 0.000 0.899 78 L HN 0.206 nan 8.230 nan 0.000 0.433 79 A N 0.064 122.882 122.820 -0.004 0.000 1.930 79 A HA -0.240 4.081 4.320 0.001 0.000 0.217 79 A C 2.016 179.597 177.584 -0.005 0.000 1.175 79 A CA 2.001 54.035 52.037 -0.004 0.000 0.627 79 A CB -0.670 18.328 19.000 -0.004 0.000 0.815 79 A HN 0.494 nan 8.150 nan 0.000 0.443 80 N N -0.578 118.119 118.700 -0.005 0.000 2.188 80 N HA -0.135 4.606 4.740 0.001 0.000 0.184 80 N C 1.747 177.254 175.510 -0.005 0.000 1.018 80 N CA 1.792 54.839 53.050 -0.005 0.000 0.858 80 N CB -0.353 38.131 38.487 -0.005 0.000 0.989 80 N HN 0.508 nan 8.380 nan 0.000 0.426 81 M N 0.215 119.812 119.600 -0.005 0.000 2.117 81 M HA -0.151 4.329 4.480 0.001 0.000 0.262 81 M C 2.034 178.330 176.300 -0.006 0.000 1.065 81 M CA 1.640 56.937 55.300 -0.005 0.000 1.114 81 M CB -0.188 32.409 32.600 -0.005 0.000 1.361 81 M HN 0.279 nan 8.290 nan 0.000 0.408 82 E N 0.028 120.225 120.200 -0.006 0.000 2.077 82 E HA -0.208 4.143 4.350 0.001 0.000 0.193 82 E C 1.778 178.373 176.600 -0.007 0.000 0.989 82 E CA 1.386 57.782 56.400 -0.006 0.000 0.800 82 E CB -0.120 29.577 29.700 -0.006 0.000 0.746 82 E HN 0.645 nan 8.360 nan 0.000 0.452 83 A N 1.140 123.956 122.820 -0.007 0.000 1.930 83 A HA -0.165 4.155 4.320 0.001 0.000 0.217 83 A C 2.005 179.584 177.584 -0.009 0.000 1.175 83 A CA 1.285 53.317 52.037 -0.008 0.000 0.627 83 A CB -0.356 18.640 19.000 -0.008 0.000 0.815 83 A HN 0.228 nan 8.150 nan 0.000 0.443 84 E N 0.101 120.296 120.200 -0.008 0.000 2.051 84 E HA -0.144 4.206 4.350 0.001 0.000 0.192 84 E C 2.014 178.608 176.600 -0.010 0.000 0.991 84 E CA 1.144 57.539 56.400 -0.009 0.000 0.799 84 E CB -0.400 29.295 29.700 -0.007 0.000 0.748 84 E HN 0.726 nan 8.360 nan 0.000 0.449 85 I N 1.800 122.365 120.570 -0.009 0.000 2.226 85 I HA -0.272 3.898 4.170 0.001 0.000 0.245 85 I C 2.042 178.152 176.117 -0.012 0.000 1.100 85 I CA 0.852 62.146 61.300 -0.010 0.000 1.374 85 I CB -0.354 37.641 38.000 -0.009 0.000 1.057 85 I HN 0.037 nan 8.210 nan 0.000 0.413 86 N N 0.605 119.298 118.700 -0.012 0.000 2.120 86 N HA -0.161 4.579 4.740 0.001 0.000 0.188 86 N C 1.984 177.484 175.510 -0.015 0.000 1.024 86 N CA 2.211 55.253 53.050 -0.013 0.000 0.852 86 N CB -0.675 37.805 38.487 -0.012 0.000 1.003 86 N HN 0.485 nan 8.380 nan 0.000 0.424 87 T N -0.388 114.158 114.554 -0.015 0.000 2.821 87 T HA -0.092 4.259 4.350 0.001 0.000 0.267 87 T C 2.022 176.710 174.700 -0.019 0.000 1.046 87 T CA 0.673 62.763 62.100 -0.017 0.000 1.139 87 T CB -0.518 68.341 68.868 -0.014 0.000 0.871 87 T HN 0.068 nan 8.240 nan 0.000 0.454 88 L N 1.125 122.337 121.223 -0.018 0.000 2.046 88 L HA 0.090 4.431 4.340 0.001 0.000 0.208 88 L C 2.491 179.346 176.870 -0.025 0.000 1.077 88 L CA 1.709 56.537 54.840 -0.020 0.000 0.747 88 L CB -0.704 41.345 42.059 -0.017 0.000 0.896 88 L HN 0.151 nan 8.230 nan 0.000 0.432 89 K N -0.919 119.468 120.400 -0.023 0.000 2.063 89 K HA -0.183 4.137 4.320 0.001 0.000 0.208 89 K C 2.350 178.931 176.600 -0.031 0.000 1.048 89 K CA 1.598 57.869 56.287 -0.025 0.000 0.928 89 K CB -0.434 32.054 32.500 -0.021 0.000 0.713 89 K HN 0.433 nan 8.250 nan 0.000 0.442 90 S N 1.066 116.748 115.700 -0.029 0.000 2.356 90 S HA -0.150 4.321 4.470 0.001 0.000 0.223 90 S C 1.779 176.356 174.600 -0.039 0.000 1.032 90 S CA 1.387 59.568 58.200 -0.032 0.000 1.005 90 S CB 0.006 63.190 63.200 -0.027 0.000 0.867 90 S HN 0.201 nan 8.310 nan 0.000 0.449 91 K N 0.196 120.574 120.400 -0.037 0.000 2.148 91 K HA -0.023 4.297 4.320 0.001 0.000 0.204 91 K C 2.032 178.596 176.600 -0.059 0.000 1.050 91 K CA 1.104 57.365 56.287 -0.043 0.000 0.942 91 K CB -0.317 32.162 32.500 -0.034 0.000 0.724 91 K HN 0.316 nan 8.250 nan 0.000 0.446 92 L N 1.736 122.924 121.223 -0.059 0.000 2.093 92 L HA -0.141 4.200 4.340 0.001 0.000 0.208 92 L C 2.199 179.012 176.870 -0.095 0.000 1.085 92 L CA 1.836 56.629 54.840 -0.079 0.000 0.755 92 L CB -0.421 41.601 42.059 -0.062 0.000 0.904 92 L HN 0.064 nan 8.230 nan 0.000 0.435 93 E N -0.323 119.834 120.200 -0.072 0.000 2.077 93 E HA -0.259 4.092 4.350 0.001 0.000 0.193 93 E C 2.081 178.631 176.600 -0.084 0.000 0.989 93 E CA 1.766 58.125 56.400 -0.069 0.000 0.800 93 E CB -0.625 29.045 29.700 -0.050 0.000 0.746 93 E HN 0.418 nan 8.360 nan 0.000 0.452 94 L N 0.300 121.476 121.223 -0.079 0.000 2.046 94 L HA -0.118 4.223 4.340 0.001 0.000 0.208 94 L C 2.214 179.020 176.870 -0.107 0.000 1.077 94 L CA 2.312 57.104 54.840 -0.080 0.000 0.747 94 L CB -1.030 40.991 42.059 -0.064 0.000 0.896 94 L HN 0.168 nan 8.230 nan 0.000 0.432 95 T N -0.217 114.249 114.554 -0.146 0.000 2.684 95 T HA -0.203 4.148 4.350 0.001 0.000 0.267 95 T C 1.701 176.154 174.700 -0.411 0.000 1.036 95 T CA 2.062 64.001 62.100 -0.269 0.000 1.148 95 T CB -0.533 68.152 68.868 -0.305 0.000 0.863 95 T HN 0.515 nan 8.240 nan 0.000 0.436 96 N N 0.470 118.993 118.700 -0.295 0.000 2.104 96 N HA -0.098 4.643 4.740 0.001 0.000 0.190 96 N C 1.982 177.414 175.510 -0.130 0.000 1.024 96 N CA 0.974 53.888 53.050 -0.226 0.000 0.853 96 N CB -0.051 38.352 38.487 -0.140 0.000 1.008 96 N HN 0.401 nan 8.380 nan 0.000 0.424 97 K N 0.538 120.877 120.400 -0.102 0.000 2.057 97 K HA -0.108 4.213 4.320 0.001 0.000 0.206 97 K C 1.982 178.567 176.600 -0.024 0.000 1.050 97 K CA 0.727 56.970 56.287 -0.073 0.000 0.935 97 K CB -0.182 32.273 32.500 -0.076 0.000 0.715 97 K HN 0.098 nan 8.250 nan 0.000 0.439 98 L N 0.973 122.194 121.223 -0.003 0.000 2.056 98 L HA -0.154 4.186 4.340 0.001 0.000 0.207 98 L C 1.996 178.996 176.870 0.216 0.000 1.078 98 L CA 1.814 56.715 54.840 0.102 0.000 0.749 98 L CB -0.493 41.626 42.059 0.099 0.000 0.901 98 L HN 0.243 nan 8.230 nan 0.000 0.433 99 H N -1.033 118.028 119.070 -0.015 0.000 2.353 99 H HA -0.078 4.478 4.556 0.001 0.000 0.300 99 H C 2.121 177.392 175.328 -0.096 0.000 1.090 99 H CA 0.750 56.778 56.048 -0.033 0.000 1.327 99 H CB 0.065 29.804 29.762 -0.039 0.000 1.383 99 H HN 0.547 nan 8.280 nan 0.000 0.508 100 A N 1.310 124.086 122.820 -0.074 0.000 1.877 100 A HA -0.198 4.122 4.320 0.001 0.000 0.216 100 A C 2.166 179.545 177.584 -0.341 0.000 1.186 100 A CA 1.334 53.078 52.037 -0.488 0.000 0.620 100 A CB -0.916 17.639 19.000 -0.742 0.000 0.822 100 A HN 0.423 nan 8.150 nan 0.000 0.443 101 F N 2.169 121.968 119.950 -0.252 0.000 2.069 101 F HA -0.227 4.300 4.527 0.000 0.000 0.298 101 F C 2.722 178.459 175.800 -0.106 0.000 1.113 101 F CA 2.234 60.138 58.000 -0.161 0.000 1.214 101 F CB -0.496 38.444 39.000 -0.100 0.000 0.978 101 F HN 0.305 nan 8.300 nan 0.000 0.474 102 S N -0.448 115.213 115.700 -0.064 0.000 2.474 102 S HA -0.138 4.332 4.470 0.001 0.000 0.235 102 S C 1.576 176.081 174.600 -0.158 0.000 0.997 102 S CA 1.021 59.132 58.200 -0.148 0.000 0.949 102 S CB -0.487 62.705 63.200 -0.015 0.000 0.766 102 S HN 0.361 nan 8.310 nan 0.000 0.517 103 M N 0.810 120.330 119.600 -0.133 0.000 2.453 103 M HA 0.330 4.811 4.480 0.001 0.000 0.239 103 M C 1.482 177.763 176.300 -0.032 0.000 1.151 103 M CA 0.451 55.724 55.300 -0.045 0.000 0.989 103 M CB -0.610 32.026 32.600 0.060 0.000 1.548 103 M HN 0.621 nan 8.290 nan 0.000 0.479 104 G N 1.317 110.022 108.800 -0.158 0.000 2.141 104 G HA2 -0.241 3.719 3.960 0.001 0.000 0.231 104 G HA3 -0.241 3.719 3.960 0.001 0.000 0.231 104 G C 0.222 175.080 174.900 -0.069 0.000 0.984 104 G CA -0.004 45.029 45.100 -0.111 0.000 0.660 104 G HN 0.453 nan 8.290 nan 0.000 0.525 105 K N 1.028 121.312 120.400 -0.193 0.000 2.383 105 K HA 0.297 4.618 4.320 0.001 0.000 0.286 105 K C 0.360 176.931 176.600 -0.048 0.000 1.051 105 K CA -0.293 55.894 56.287 -0.167 0.000 0.974 105 K CB 0.275 32.436 32.500 -0.565 0.000 0.968 105 K HN -0.008 nan 8.250 nan 0.000 0.475 106 K N 2.231 122.647 120.400 0.027 0.000 2.218 106 K HA 0.102 4.423 4.320 0.001 0.000 0.276 106 K C -0.216 176.412 176.600 0.047 0.000 1.022 106 K CA -0.279 56.034 56.287 0.044 0.000 0.946 106 K CB 1.294 33.829 32.500 0.058 0.000 1.000 106 K HN 0.550 nan 8.250 nan 0.000 0.468 107 S N 0.877 116.610 115.700 0.055 0.000 2.673 107 S HA 0.102 4.572 4.470 0.001 0.000 0.308 107 S C 1.291 175.911 174.600 0.034 0.000 1.246 107 S CA 0.987 59.213 58.200 0.043 0.000 1.077 107 S CB -0.291 62.934 63.200 0.041 0.000 0.814 107 S HN 0.816 nan 8.310 nan 0.000 0.503 108 G N 2.607 111.423 108.800 0.028 0.000 2.175 108 G HA2 -0.250 3.711 3.960 0.001 0.000 0.265 108 G HA3 -0.250 3.711 3.960 0.001 0.000 0.265 108 G C -0.003 174.916 174.900 0.032 0.000 0.979 108 G CA 0.326 45.441 45.100 0.026 0.000 0.663 108 G HN 0.531 nan 8.290 nan 0.000 0.533 109 K N 0.464 120.890 120.400 0.043 0.000 2.221 109 K HA 0.444 4.764 4.320 0.001 0.000 0.243 109 K C 0.703 177.333 176.600 0.050 0.000 0.968 109 K CA -0.720 55.595 56.287 0.047 0.000 0.846 109 K CB 1.495 34.033 32.500 0.064 0.000 1.141 109 K HN 0.558 nan 8.250 nan 0.000 0.434 110 K N 0.743 121.136 120.400 -0.011 0.000 2.258 110 K HA 0.329 4.649 4.320 0.001 0.000 0.264 110 K C -0.241 176.239 176.600 -0.200 0.000 1.007 110 K CA -0.332 55.886 56.287 -0.115 0.000 0.941 110 K CB 0.191 32.535 32.500 -0.260 0.000 0.966 110 K HN 0.427 nan 8.250 nan 0.000 0.480 111 F N -0.341 119.361 119.950 -0.414 0.000 2.546 111 F HA 0.639 5.166 4.527 0.000 0.000 0.320 111 F C -1.510 173.988 175.800 -0.504 0.000 1.076 111 F CA -1.702 56.073 58.000 -0.374 0.000 0.928 111 F CB 0.920 39.877 39.000 -0.071 0.000 1.189 111 F HN 0.326 nan 8.300 nan 0.000 0.465 112 F N 2.060 122.058 119.950 0.080 0.000 2.480 112 F HA 0.788 5.316 4.527 0.001 0.000 0.329 112 F C -0.442 175.397 175.800 0.066 0.000 1.091 112 F CA -1.201 56.781 58.000 -0.030 0.000 0.972 112 F CB 2.056 41.053 39.000 -0.004 0.000 1.150 112 F HN 0.439 nan 8.300 nan 0.000 0.467 113 V N 0.884 120.913 119.914 0.191 0.000 2.971 113 V HA 0.741 4.861 4.120 0.001 0.000 0.309 113 V C -0.576 175.563 176.094 0.076 0.000 1.130 113 V CA -0.675 61.727 62.300 0.170 0.000 0.964 113 V CB 2.256 34.220 31.823 0.235 0.000 1.029 113 V HN 0.845 nan 8.190 nan 0.000 0.427 114 T N 1.028 115.567 114.554 -0.025 0.000 2.900 114 T HA 0.389 4.740 4.350 0.001 0.000 0.303 114 T C -0.003 174.566 174.700 -0.219 0.000 1.142 114 T CA -0.277 61.740 62.100 -0.139 0.000 1.007 114 T CB 1.666 70.374 68.868 -0.267 0.000 1.156 114 T HN 0.879 nan 8.240 nan 0.000 0.490 115 N N 1.565 120.177 118.700 -0.146 0.000 2.236 115 N HA 0.076 4.817 4.740 0.001 0.000 0.196 115 N C 0.174 175.681 175.510 -0.006 0.000 1.114 115 N CA 0.011 53.024 53.050 -0.061 0.000 0.859 115 N CB -0.336 38.158 38.487 0.012 0.000 0.982 115 N HN 0.791 nan 8.380 nan 0.000 0.493 116 H N -0.628 118.471 119.070 0.048 0.000 2.903 116 H HA -0.159 4.398 4.556 0.001 0.000 0.285 116 H C -0.734 174.617 175.328 0.039 0.000 1.231 116 H CA 1.157 57.229 56.048 0.040 0.000 1.135 116 H CB -1.724 28.057 29.762 0.031 0.000 1.328 116 H HN 0.689 nan 8.280 nan 0.000 0.388 117 E N 0.891 121.155 120.200 0.105 0.000 2.183 117 E HA 0.467 4.817 4.350 0.001 0.000 0.271 117 E C -0.180 176.473 176.600 0.088 0.000 0.919 117 E CA -0.796 55.657 56.400 0.087 0.000 0.781 117 E CB 1.350 31.089 29.700 0.064 0.000 1.140 117 E HN 0.228 nan 8.360 nan 0.000 0.402 118 R N 4.215 124.761 120.500 0.078 0.000 2.404 118 R HA 0.554 4.895 4.340 0.001 0.000 0.291 118 R C -0.054 176.296 176.300 0.084 0.000 1.025 118 R CA -0.316 55.833 56.100 0.081 0.000 0.991 118 R CB 1.236 31.557 30.300 0.035 0.000 1.053 118 R HN 0.608 nan 8.270 nan 0.000 0.479 119 M N -0.373 119.311 119.600 0.140 0.000 2.694 119 M HA 0.446 4.927 4.480 0.001 0.000 0.276 119 M C -3.046 173.391 176.300 0.230 0.000 1.167 119 M CA -2.450 52.927 55.300 0.128 0.000 0.849 119 M CB 2.251 34.900 32.600 0.082 0.000 1.705 119 M HN 0.163 nan 8.290 nan 0.000 0.504 120 P HA 0.100 nan 4.420 nan 0.000 0.268 120 P C 0.078 177.369 177.300 -0.015 0.000 1.208 120 P CA -0.151 63.032 63.100 0.138 0.000 0.777 120 P CB 0.264 31.995 31.700 0.053 0.000 0.875 121 F N 2.870 122.522 119.950 -0.497 0.000 2.115 121 F HA -0.293 4.234 4.527 0.000 0.000 0.300 121 F C 2.195 177.780 175.800 -0.358 0.000 1.092 121 F CA 2.610 60.116 58.000 -0.823 0.000 1.245 121 F CB -0.888 37.502 39.000 -1.016 0.000 0.995 121 F HN 0.318 nan 8.300 nan 0.000 0.481 122 S N -0.398 115.148 115.700 -0.257 0.000 2.419 122 S HA -0.185 4.285 4.470 0.001 0.000 0.233 122 S C 1.941 176.387 174.600 -0.255 0.000 1.016 122 S CA 0.997 59.038 58.200 -0.264 0.000 0.974 122 S CB -0.478 62.664 63.200 -0.097 0.000 0.786 122 S HN 0.348 nan 8.310 nan 0.000 0.492 123 K N 1.181 121.469 120.400 -0.186 0.000 2.116 123 K HA 0.199 4.520 4.320 0.001 0.000 0.203 123 K C 2.253 178.760 176.600 -0.154 0.000 1.052 123 K CA 0.877 57.089 56.287 -0.124 0.000 0.952 123 K CB -1.034 31.436 32.500 -0.050 0.000 0.729 123 K HN 0.388 nan 8.250 nan 0.000 0.446 124 V N 2.051 121.836 119.914 -0.214 0.000 2.261 124 V HA -0.248 3.873 4.120 0.001 0.000 0.246 124 V C 2.295 178.222 176.094 -0.278 0.000 1.047 124 V CA 1.739 63.924 62.300 -0.193 0.000 1.015 124 V CB -0.431 31.297 31.823 -0.158 0.000 0.642 124 V HN 0.312 nan 8.190 nan 0.000 0.446 125 K N 0.270 120.378 120.400 -0.487 0.000 2.044 125 K HA -0.201 4.119 4.320 0.001 0.000 0.210 125 K C 2.296 178.757 176.600 -0.231 0.000 1.049 125 K CA 1.672 57.711 56.287 -0.414 0.000 0.927 125 K CB -0.477 31.702 32.500 -0.536 0.000 0.713 125 K HN 0.489 nan 8.250 nan 0.000 0.443 126 A N 1.479 124.181 122.820 -0.197 0.000 1.898 126 A HA -0.135 4.186 4.320 0.001 0.000 0.216 126 A C 2.107 179.641 177.584 -0.083 0.000 1.181 126 A CA 1.075 53.041 52.037 -0.117 0.000 0.620 126 A CB -0.550 18.392 19.000 -0.096 0.000 0.819 126 A HN 0.308 nan 8.150 nan 0.000 0.442 127 L N -0.477 120.697 121.223 -0.083 0.000 2.005 127 L HA -0.216 4.124 4.340 0.001 0.000 0.207 127 L C 2.542 179.393 176.870 -0.032 0.000 1.072 127 L CA 2.085 56.899 54.840 -0.043 0.000 0.744 127 L CB -0.457 41.583 42.059 -0.032 0.000 0.895 127 L HN 0.488 nan 8.230 nan 0.000 0.433 128 c N -0.875 117.684 118.600 -0.068 0.000 2.425 128 c HA -0.155 4.415 4.570 0.001 0.000 0.277 128 c C 3.256 177.311 174.090 -0.059 0.000 1.280 128 c CA 1.182 57.464 56.329 -0.079 0.000 1.744 128 c CB -0.952 41.460 42.510 -0.163 0.000 1.989 128 c HN 0.702 nan 8.230 nan 0.000 0.491 129 S N 0.243 115.900 115.700 -0.072 0.000 2.368 129 S HA -0.228 4.242 4.470 0.001 0.000 0.225 129 S C 1.951 176.545 174.600 -0.010 0.000 1.030 129 S CA 1.841 60.011 58.200 -0.049 0.000 0.999 129 S CB -0.424 62.738 63.200 -0.062 0.000 0.844 129 S HN 0.737 nan 8.310 nan 0.000 0.459 130 E N 0.058 120.254 120.200 -0.006 0.000 2.153 130 E HA -0.072 4.279 4.350 0.001 0.000 0.194 130 E C 1.468 178.095 176.600 0.044 0.000 0.988 130 E CA 0.920 57.327 56.400 0.013 0.000 0.811 130 E CB -0.099 29.605 29.700 0.007 0.000 0.746 130 E HN 0.549 nan 8.360 nan 0.000 0.466 131 L N 0.275 121.545 121.223 0.079 0.000 2.612 131 L HA 0.131 4.472 4.340 0.001 0.000 0.230 131 L C 0.279 177.290 176.870 0.234 0.000 1.140 131 L CA -0.116 54.820 54.840 0.161 0.000 0.896 131 L CB 0.097 42.318 42.059 0.270 0.000 1.065 131 L HN 0.081 nan 8.230 nan 0.000 0.447 132 R N 0.169 120.752 120.500 0.138 0.000 3.531 132 R HA -0.131 4.210 4.340 0.001 0.000 0.280 132 R C 0.191 176.594 176.300 0.171 0.000 1.130 132 R CA 0.739 56.916 56.100 0.128 0.000 0.757 132 R CB -2.351 28.023 30.300 0.123 0.000 1.218 132 R HN 0.520 nan 8.270 nan 0.000 0.454 133 G N -1.275 107.546 108.800 0.035 0.000 3.176 133 G HA2 0.772 4.732 3.960 0.001 0.000 0.272 133 G HA3 0.772 4.732 3.960 0.001 0.000 0.272 133 G C -0.407 174.319 174.900 -0.290 0.000 1.349 133 G CA 0.360 45.251 45.100 -0.349 0.000 0.953 133 G HN 0.226 nan 8.290 nan 0.000 0.559 134 T N -3.301 111.022 114.554 -0.385 0.000 2.864 134 T HA 0.576 4.926 4.350 0.001 0.000 0.299 134 T C -0.565 174.007 174.700 -0.213 0.000 1.166 134 T CA -0.613 61.354 62.100 -0.223 0.000 1.007 134 T CB 1.366 70.145 68.868 -0.149 0.000 1.219 134 T HN 0.592 nan 8.240 nan 0.000 0.506 135 V N 1.934 121.775 119.914 -0.122 0.000 2.599 135 V HA 0.448 4.568 4.120 0.001 0.000 0.300 135 V C 1.436 177.529 176.094 -0.001 0.000 1.034 135 V CA -0.198 62.069 62.300 -0.055 0.000 1.115 135 V CB -0.076 31.752 31.823 0.008 0.000 0.934 135 V HN 1.279 nan 8.190 nan 0.000 0.485 136 A N 6.828 129.667 122.820 0.032 0.000 2.587 136 A HA 0.329 4.649 4.320 0.001 0.000 0.235 136 A C -0.171 177.454 177.584 0.069 0.000 1.044 136 A CA 0.515 52.621 52.037 0.114 0.000 0.754 136 A CB -0.313 18.741 19.000 0.090 0.000 0.968 136 A HN 0.749 nan 8.150 nan 0.000 0.509 137 I N 4.088 124.734 120.570 0.126 0.000 2.512 137 I HA 0.291 4.461 4.170 0.001 0.000 0.287 137 I C -2.609 173.575 176.117 0.112 0.000 1.069 137 I CA -1.993 59.355 61.300 0.080 0.000 1.056 137 I CB 2.731 40.763 38.000 0.054 0.000 1.229 137 I HN 0.383 nan 8.210 nan 0.000 0.429 138 P HA 0.342 nan 4.420 nan 0.000 0.287 138 P C -0.117 177.326 177.300 0.239 0.000 1.281 138 P CA -0.619 62.588 63.100 0.179 0.000 0.781 138 P CB 0.888 32.798 31.700 0.350 0.000 0.903 139 R N 2.100 122.615 120.500 0.026 0.000 2.334 139 R HA 0.225 4.566 4.340 0.001 0.000 0.212 139 R C 0.149 176.210 176.300 -0.400 0.000 0.897 139 R CA 0.264 56.346 56.100 -0.031 0.000 1.056 139 R CB -0.436 29.834 30.300 -0.050 0.000 1.046 139 R HN 0.644 nan 8.270 nan 0.000 0.513 140 N N -2.842 115.402 118.700 -0.760 0.000 3.185 140 N HA 0.201 4.942 4.740 0.001 0.000 0.238 140 N C 0.177 175.178 175.510 -0.849 0.000 1.451 140 N CA -0.044 52.321 53.050 -1.142 0.000 0.888 140 N CB 0.236 38.459 38.487 -0.439 0.000 1.413 140 N HN -0.204 nan 8.380 nan 0.000 0.511 141 A N 0.023 122.530 122.820 -0.521 0.000 1.903 141 A HA -0.281 4.040 4.320 0.001 0.000 0.219 141 A C 1.787 179.326 177.584 -0.076 0.000 1.191 141 A CA 2.291 54.260 52.037 -0.113 0.000 0.638 141 A CB -1.178 17.816 19.000 -0.010 0.000 0.823 141 A HN 0.864 nan 8.150 nan 0.000 0.451 142 E N -0.183 119.965 120.200 -0.087 0.000 2.038 142 E HA -0.253 4.098 4.350 0.001 0.000 0.195 142 E C 1.941 178.536 176.600 -0.009 0.000 1.000 142 E CA 1.580 57.962 56.400 -0.030 0.000 0.803 142 E CB -0.203 29.487 29.700 -0.017 0.000 0.750 142 E HN 0.771 nan 8.360 nan 0.000 0.448 143 E N 0.057 120.244 120.200 -0.021 0.000 2.106 143 E HA -0.195 4.156 4.350 0.001 0.000 0.192 143 E C 1.987 178.530 176.600 -0.095 0.000 0.984 143 E CA 1.030 57.448 56.400 0.030 0.000 0.806 143 E CB -0.216 29.541 29.700 0.094 0.000 0.750 143 E HN 0.240 nan 8.360 nan 0.000 0.458 144 N N 1.200 119.877 118.700 -0.039 0.000 2.166 144 N HA -0.196 4.545 4.740 0.001 0.000 0.186 144 N C 1.701 177.197 175.510 -0.024 0.000 1.019 144 N CA 1.297 54.368 53.050 0.036 0.000 0.856 144 N CB 0.068 38.683 38.487 0.214 0.000 0.993 144 N HN -0.096 nan 8.380 nan 0.000 0.426 145 K N 0.284 120.674 120.400 -0.017 0.000 2.025 145 K HA 0.106 4.426 4.320 0.001 0.000 0.207 145 K C 1.799 178.376 176.600 -0.039 0.000 1.049 145 K CA 1.315 57.593 56.287 -0.015 0.000 0.933 145 K CB -0.638 31.863 32.500 0.002 0.000 0.714 145 K HN 0.211 nan 8.250 nan 0.000 0.438 146 A N 0.726 123.521 122.820 -0.042 0.000 1.908 146 A HA -0.151 4.169 4.320 0.001 0.000 0.218 146 A C 2.233 179.727 177.584 -0.150 0.000 1.181 146 A CA 1.846 53.875 52.037 -0.013 0.000 0.627 146 A CB -0.741 18.346 19.000 0.145 0.000 0.818 146 A HN 0.363 nan 8.150 nan 0.000 0.445 147 I N 0.160 120.477 120.570 -0.422 0.000 2.252 147 I HA -0.325 3.845 4.170 0.001 0.000 0.245 147 I C 2.907 178.906 176.117 -0.198 0.000 1.102 147 I CA 1.739 62.740 61.300 -0.500 0.000 1.385 147 I CB -0.463 37.160 38.000 -0.628 0.000 1.064 147 I HN 0.658 nan 8.210 nan 0.000 0.414 148 Q N 1.092 120.817 119.800 -0.125 0.000 2.119 148 Q HA -0.204 4.136 4.340 0.001 0.000 0.201 148 Q C 1.717 177.701 176.000 -0.027 0.000 0.972 148 Q CA 1.400 57.166 55.803 -0.061 0.000 0.847 148 Q CB -0.412 28.306 28.738 -0.034 0.000 0.903 148 Q HN 0.515 nan 8.270 nan 0.000 0.433 149 E N 0.636 120.825 120.200 -0.018 0.000 2.150 149 E HA -0.110 4.241 4.350 0.001 0.000 0.193 149 E C 2.080 178.705 176.600 0.042 0.000 0.985 149 E CA 1.246 57.655 56.400 0.014 0.000 0.814 149 E CB 0.152 29.865 29.700 0.022 0.000 0.752 149 E HN 0.215 nan 8.360 nan 0.000 0.466 150 V N 1.118 121.055 119.914 0.038 0.000 2.407 150 V HA -0.171 3.950 4.120 0.001 0.000 0.245 150 V C 2.253 178.398 176.094 0.084 0.000 1.041 150 V CA 1.705 64.051 62.300 0.077 0.000 1.040 150 V CB -0.411 31.476 31.823 0.106 0.000 0.671 150 V HN 0.282 nan 8.190 nan 0.000 0.455 151 A N -0.971 121.873 122.820 0.040 0.000 1.898 151 A HA -0.178 4.142 4.320 0.001 0.000 0.216 151 A C 1.606 179.272 177.584 0.137 0.000 1.181 151 A CA 1.644 53.718 52.037 0.061 0.000 0.620 151 A CB -0.306 18.692 19.000 -0.002 0.000 0.819 151 A HN 0.566 nan 8.150 nan 0.000 0.442 152 K N -1.056 119.390 120.400 0.077 0.000 3.274 152 K HA -0.200 4.120 4.320 0.001 0.000 0.305 152 K C 0.104 176.719 176.600 0.025 0.000 1.225 152 K CA 1.150 57.468 56.287 0.051 0.000 0.904 152 K CB -2.563 29.974 32.500 0.062 0.000 1.227 152 K HN 0.883 nan 8.250 nan 0.000 0.453 153 T N -4.598 109.968 114.554 0.020 0.000 2.693 153 T HA 0.425 4.775 4.350 0.001 0.000 0.304 153 T C -0.200 174.465 174.700 -0.059 0.000 1.471 153 T CA -0.843 61.252 62.100 -0.007 0.000 0.993 153 T CB 1.628 70.516 68.868 0.034 0.000 1.554 153 T HN -0.122 nan 8.240 nan 0.000 0.496 154 V N 1.348 121.197 119.914 -0.107 0.000 2.529 154 V HA 0.560 4.680 4.120 0.001 0.000 0.292 154 V C 0.691 176.663 176.094 -0.203 0.000 1.028 154 V CA 0.421 62.561 62.300 -0.267 0.000 1.074 154 V CB -0.070 31.483 31.823 -0.450 0.000 0.958 154 V HN 1.280 nan 8.190 nan 0.000 0.481 155 A N 4.997 127.681 122.820 -0.226 0.000 2.498 155 A HA 0.839 5.160 4.320 0.001 0.000 0.298 155 A C -0.897 176.629 177.584 -0.097 0.000 1.075 155 A CA -0.615 51.356 52.037 -0.110 0.000 0.714 155 A CB 0.972 19.953 19.000 -0.031 0.000 1.299 155 A HN 0.504 nan 8.150 nan 0.000 0.407 156 F N 0.512 120.528 119.950 0.109 0.000 2.450 156 F HA 0.487 5.014 4.527 0.001 0.000 0.339 156 F C 0.531 176.349 175.800 0.030 0.000 1.146 156 F CA 0.355 58.429 58.000 0.124 0.000 1.267 156 F CB 0.612 39.793 39.000 0.301 0.000 1.178 156 F HN 0.343 nan 8.300 nan 0.000 0.585 157 L N 0.796 122.146 121.223 0.212 0.000 2.323 157 L HA 0.480 4.821 4.340 0.001 0.000 0.265 157 L C 0.814 177.769 176.870 0.141 0.000 1.012 157 L CA -1.056 53.793 54.840 0.014 0.000 0.820 157 L CB 1.766 43.627 42.059 -0.330 0.000 1.334 157 L HN 0.703 nan 8.230 nan 0.000 0.427 158 G N 2.548 111.430 108.800 0.137 0.000 3.353 158 G HA2 0.366 4.327 3.960 0.001 0.000 0.247 158 G HA3 0.366 4.327 3.960 0.001 0.000 0.247 158 G C -0.084 174.931 174.900 0.191 0.000 1.025 158 G CA 0.137 45.374 45.100 0.228 0.000 1.863 158 G HN 0.335 nan 8.290 nan 0.000 0.635 159 I N 0.953 121.561 120.570 0.063 0.000 2.499 159 I HA 0.503 4.673 4.170 0.001 0.000 0.288 159 I C -0.110 176.027 176.117 0.033 0.000 1.048 159 I CA -0.654 60.666 61.300 0.033 0.000 1.062 159 I CB 2.593 40.528 38.000 -0.109 0.000 1.238 159 I HN 0.184 nan 8.210 nan 0.000 0.426 160 T N 0.257 114.862 114.554 0.086 0.000 2.821 160 T HA 0.376 4.726 4.350 0.001 0.000 0.306 160 T C -1.043 173.561 174.700 -0.160 0.000 1.313 160 T CA -0.723 61.379 62.100 0.003 0.000 1.012 160 T CB 2.180 70.931 68.868 -0.196 0.000 1.298 160 T HN 0.649 nan 8.240 nan 0.000 0.502 161 D N -0.523 119.612 120.400 -0.442 0.000 2.788 161 D HA 0.184 4.825 4.640 0.001 0.000 0.289 161 D C 0.576 176.688 176.300 -0.313 0.000 1.340 161 D CA -0.443 53.198 54.000 -0.598 0.000 0.831 161 D CB 0.201 40.259 40.800 -1.237 0.000 1.103 161 D HN 0.755 nan 8.370 nan 0.000 0.476 162 E N -0.042 120.043 120.200 -0.192 0.000 2.152 162 E HA -0.070 4.280 4.350 0.001 0.000 0.192 162 E C 1.892 178.439 176.600 -0.088 0.000 0.983 162 E CA 0.676 57.005 56.400 -0.118 0.000 0.818 162 E CB 0.413 30.068 29.700 -0.074 0.000 0.758 162 E HN 0.134 nan 8.360 nan 0.000 0.467 163 V N 0.796 120.660 119.914 -0.083 0.000 2.358 163 V HA -0.118 4.003 4.120 0.001 0.000 0.246 163 V C 0.940 176.996 176.094 -0.063 0.000 1.047 163 V CA 1.398 63.664 62.300 -0.056 0.000 1.035 163 V CB -0.060 31.739 31.823 -0.039 0.000 0.658 163 V HN 0.162 nan 8.190 nan 0.000 0.452 164 T N 0.026 114.524 114.554 -0.094 0.000 3.186 164 T HA 0.274 4.624 4.350 0.001 0.000 0.320 164 T C -0.729 173.891 174.700 -0.133 0.000 0.955 164 T CA -0.488 61.560 62.100 -0.086 0.000 1.030 164 T CB 1.683 70.513 68.868 -0.063 0.000 1.013 164 T HN 0.286 nan 8.240 nan 0.000 0.454 165 E N 1.822 121.954 120.200 -0.112 0.000 2.765 165 E HA 0.276 4.627 4.350 0.001 0.000 0.256 165 E C 1.448 177.967 176.600 -0.135 0.000 0.935 165 E CA 1.993 58.315 56.400 -0.129 0.000 0.954 165 E CB -0.359 29.308 29.700 -0.055 0.000 0.908 165 E HN 0.938 nan 8.360 nan 0.000 0.500 166 G N 4.022 112.697 108.800 -0.208 0.000 2.317 166 G HA2 -0.303 3.657 3.960 0.001 0.000 0.227 166 G HA3 -0.303 3.657 3.960 0.001 0.000 0.227 166 G C -0.073 174.759 174.900 -0.113 0.000 1.042 166 G CA 0.267 45.298 45.100 -0.114 0.000 0.623 166 G HN 0.552 nan 8.290 nan 0.000 0.509 167 Q N 0.578 120.270 119.800 -0.181 0.000 2.390 167 Q HA 0.582 4.923 4.340 0.001 0.000 0.249 167 Q C -0.802 175.080 176.000 -0.197 0.000 0.996 167 Q CA -0.544 55.206 55.803 -0.088 0.000 0.899 167 Q CB 0.667 29.376 28.738 -0.048 0.000 1.216 167 Q HN 0.315 nan 8.270 nan 0.000 0.465 168 F N 2.770 122.745 119.950 0.042 0.000 2.456 168 F HA 0.274 4.802 4.527 0.001 0.000 0.358 168 F C 0.444 176.196 175.800 -0.081 0.000 1.095 168 F CA 0.060 58.076 58.000 0.027 0.000 1.216 168 F CB 0.616 39.711 39.000 0.157 0.000 1.125 168 F HN 0.296 nan 8.300 nan 0.000 0.549 169 M N 3.158 122.761 119.600 0.005 0.000 2.591 169 M HA 0.338 4.819 4.480 0.001 0.000 0.306 169 M C -1.028 175.227 176.300 -0.074 0.000 1.190 169 M CA -1.048 54.207 55.300 -0.075 0.000 0.889 169 M CB 1.724 34.318 32.600 -0.010 0.000 1.728 169 M HN 0.359 nan 8.290 nan 0.000 0.458 170 Y N 0.179 120.546 120.300 0.111 0.000 2.346 170 Y HA 0.176 4.727 4.550 0.002 0.000 0.330 170 Y C 1.691 177.638 175.900 0.079 0.000 1.178 170 Y CA -0.349 57.806 58.100 0.091 0.000 1.331 170 Y CB 0.314 38.823 38.460 0.082 0.000 1.253 170 Y HN 0.537 nan 8.280 nan 0.000 0.529 171 V N -0.968 119.094 119.914 0.246 0.000 2.594 171 V HA -0.206 3.914 4.120 0.001 0.000 0.253 171 V C 1.268 177.439 176.094 0.129 0.000 1.069 171 V CA 2.113 64.518 62.300 0.175 0.000 1.082 171 V CB -1.416 30.520 31.823 0.187 0.000 0.680 171 V HN 0.931 nan 8.190 nan 0.000 0.469 172 T N -1.847 112.791 114.554 0.140 0.000 3.219 172 T HA 0.528 4.878 4.350 0.001 0.000 0.249 172 T C 0.946 175.710 174.700 0.106 0.000 1.099 172 T CA 0.441 62.592 62.100 0.085 0.000 0.988 172 T CB -0.736 68.153 68.868 0.035 0.000 0.999 172 T HN 1.902 nan 8.240 nan 0.000 0.550 173 G N -0.534 108.358 108.800 0.154 0.000 2.719 173 G HA2 0.443 4.403 3.960 0.001 0.000 0.686 173 G HA3 0.443 4.403 3.960 0.001 0.000 0.686 173 G C 0.022 175.056 174.900 0.224 0.000 1.201 173 G CA -0.584 44.604 45.100 0.146 0.000 0.768 173 G HN 1.928 nan 8.290 nan 0.000 0.629 174 G N 0.365 109.274 108.800 0.182 0.000 2.712 174 G HA2 0.301 4.261 3.960 0.001 0.000 0.686 174 G HA3 0.301 4.261 3.960 0.001 0.000 0.686 174 G C -0.069 174.936 174.900 0.175 0.000 1.181 174 G CA 0.166 45.394 45.100 0.212 0.000 0.762 174 G HN 1.208 nan 8.290 nan 0.000 0.641 175 R N -0.052 120.517 120.500 0.114 0.000 2.694 175 R HA 0.365 4.705 4.340 0.001 0.000 0.268 175 R C 0.808 177.095 176.300 -0.021 0.000 1.061 175 R CA -0.699 55.422 56.100 0.035 0.000 1.133 175 R CB 0.582 30.922 30.300 0.066 0.000 1.020 175 R HN 0.599 nan 8.270 nan 0.000 0.475 176 L N 2.734 123.859 121.223 -0.164 0.000 2.534 176 L HA -0.039 4.302 4.340 0.001 0.000 0.271 176 L C 1.095 178.034 176.870 0.115 0.000 1.178 176 L CA 0.906 55.611 54.840 -0.226 0.000 0.907 176 L CB 0.824 42.844 42.059 -0.066 0.000 1.164 176 L HN 0.852 nan 8.230 nan 0.000 0.482 177 T N 2.582 117.325 114.554 0.316 0.000 3.523 177 T HA 0.067 4.418 4.350 0.001 0.000 0.216 177 T C 0.527 175.373 174.700 0.243 0.000 0.922 177 T CA 0.153 62.414 62.100 0.269 0.000 1.558 177 T CB -0.750 68.292 68.868 0.289 0.000 1.424 177 T HN 0.378 nan 8.240 nan 0.000 0.452 178 Y N 3.609 124.013 120.300 0.173 0.000 2.597 178 Y HA 0.385 4.937 4.550 0.002 0.000 0.336 178 Y C 0.089 175.968 175.900 -0.035 0.000 1.216 178 Y CA -0.079 58.057 58.100 0.060 0.000 1.463 178 Y CB 0.312 38.818 38.460 0.077 0.000 1.303 178 Y HN 0.718 nan 8.280 nan 0.000 0.576 179 S N 3.520 118.581 115.700 -1.065 0.000 2.579 179 S HA 0.438 4.908 4.470 0.001 0.000 0.272 179 S C -1.110 172.326 174.600 -1.940 0.000 1.141 179 S CA -1.019 56.277 58.200 -1.508 0.000 0.843 179 S CB 1.838 64.585 63.200 -0.754 0.000 1.122 179 S HN 0.714 nan 8.310 nan 0.000 0.468 180 N N 0.097 117.308 118.700 -2.482 0.000 2.622 180 N HA 0.285 5.025 4.740 0.001 0.000 0.293 180 N C -1.688 173.149 175.510 -1.121 0.000 1.788 180 N CA -0.484 51.611 53.050 -1.593 0.000 0.860 180 N CB 0.096 37.734 38.487 -1.414 0.000 1.388 180 N HN 0.734 nan 8.380 nan 0.000 0.496 181 W N 1.637 122.550 121.300 -0.646 0.000 2.170 181 W HA 0.170 4.831 4.660 0.002 0.000 0.342 181 W C 1.258 177.664 176.519 -0.187 0.000 1.294 181 W CA -0.360 56.823 57.345 -0.269 0.000 1.246 181 W CB 0.614 29.956 29.460 -0.198 0.000 1.156 181 W HN 0.001 nan 8.180 nan 0.000 0.572 182 K N 2.723 123.250 120.400 0.212 0.000 2.138 182 K HA 0.102 4.423 4.320 0.001 0.000 0.251 182 K C 0.366 177.001 176.600 0.059 0.000 1.015 182 K CA -0.689 55.651 56.287 0.088 0.000 0.917 182 K CB 0.541 33.094 32.500 0.089 0.000 1.021 182 K HN 0.384 nan 8.250 nan 0.000 0.485 183 K N 1.736 122.142 120.400 0.010 0.000 2.485 183 K HA -0.124 4.197 4.320 0.001 0.000 0.277 183 K C -0.737 175.845 176.600 -0.029 0.000 0.990 183 K CA 0.806 57.084 56.287 -0.014 0.000 0.994 183 K CB 0.228 32.714 32.500 -0.022 0.000 0.906 183 K HN 0.733 nan 8.250 nan 0.000 0.488 184 D N 1.283 121.653 120.400 -0.050 0.000 3.041 184 D HA -0.161 4.479 4.640 0.001 0.000 0.220 184 D C -0.782 175.462 176.300 -0.093 0.000 1.157 184 D CA 1.130 55.089 54.000 -0.069 0.000 0.876 184 D CB -0.543 40.221 40.800 -0.061 0.000 1.107 184 D HN 0.517 nan 8.370 nan 0.000 0.422 185 Q N -0.574 119.156 119.800 -0.117 0.000 2.423 185 Q HA 0.499 4.840 4.340 0.001 0.000 0.278 185 Q C -2.392 173.284 176.000 -0.540 0.000 1.097 185 Q CA -1.464 54.224 55.803 -0.191 0.000 0.809 185 Q CB 2.517 31.253 28.738 -0.004 0.000 1.391 185 Q HN 0.043 nan 8.270 nan 0.000 0.428 186 P HA 0.164 nan 4.420 nan 0.000 0.276 186 P C -0.402 176.759 177.300 -0.231 0.000 1.244 186 P CA -0.054 62.693 63.100 -0.588 0.000 0.801 186 P CB 0.956 32.150 31.700 -0.844 0.000 1.006 187 D N -1.165 119.201 120.400 -0.055 0.000 2.562 187 D HA 0.012 4.652 4.640 0.001 0.000 0.246 187 D C 0.075 176.464 176.300 0.149 0.000 1.347 187 D CA -0.294 53.726 54.000 0.032 0.000 0.800 187 D CB -1.146 39.670 40.800 0.026 0.000 1.111 187 D HN 0.259 nan 8.370 nan 0.000 0.508 188 D N 0.653 121.149 120.400 0.161 0.000 2.779 188 D HA -0.254 4.387 4.640 0.001 0.000 0.223 188 D C -0.805 175.671 176.300 0.293 0.000 1.227 188 D CA 0.543 54.656 54.000 0.188 0.000 0.653 188 D CB -1.076 39.822 40.800 0.163 0.000 0.973 188 D HN 0.423 nan 8.370 nan 0.000 0.402 189 W N 1.271 122.626 121.300 0.091 0.000 2.190 189 W HA 0.323 4.984 4.660 0.001 0.000 0.330 189 W C 0.070 176.596 176.519 0.011 0.000 1.299 189 W CA -0.301 57.113 57.345 0.114 0.000 1.215 189 W CB 0.237 29.759 29.460 0.103 0.000 1.147 189 W HN 0.211 nan 8.180 nan 0.000 0.563 190 Y N 2.448 122.391 120.300 -0.596 0.000 2.430 190 Y HA 0.214 4.764 4.550 0.001 0.000 0.248 190 Y C 2.153 177.228 175.900 -1.376 0.000 1.108 190 Y CA 0.546 58.128 58.100 -0.863 0.000 1.264 190 Y CB 0.099 38.289 38.460 -0.450 0.000 1.172 190 Y HN 0.657 nan 8.280 nan 0.000 0.520 191 G N -0.414 107.193 108.800 -1.988 0.000 2.807 191 G HA2 -0.223 3.737 3.960 0.001 0.000 0.207 191 G HA3 -0.223 3.737 3.960 0.001 0.000 0.207 191 G C 0.925 174.912 174.900 -1.522 0.000 1.151 191 G CA 0.860 44.977 45.100 -1.638 0.000 0.800 191 G HN 0.601 nan 8.290 nan 0.000 0.523 192 H N -2.697 115.619 119.070 -1.256 0.000 2.563 192 H HA 0.317 4.874 4.556 0.001 0.000 0.264 192 H C 1.994 177.192 175.328 -0.217 0.000 0.957 192 H CA -0.141 55.624 56.048 -0.472 0.000 1.173 192 H CB -0.267 29.399 29.762 -0.160 0.000 1.420 192 H HN 0.191 nan 8.280 nan 0.000 0.551 193 G N 0.905 109.553 108.800 -0.253 0.000 2.196 193 G HA2 -0.334 3.626 3.960 0.001 0.000 0.268 193 G HA3 -0.334 3.626 3.960 0.001 0.000 0.268 193 G C 0.867 175.822 174.900 0.092 0.000 0.975 193 G CA 0.659 45.721 45.100 -0.062 0.000 0.648 193 G HN 0.498 nan 8.290 nan 0.000 0.538 194 L N 0.716 122.151 121.223 0.354 0.000 2.627 194 L HA 0.414 4.755 4.340 0.001 0.000 0.233 194 L C 1.564 178.515 176.870 0.136 0.000 1.144 194 L CA 0.385 55.330 54.840 0.175 0.000 0.892 194 L CB -0.694 41.374 42.059 0.016 0.000 1.039 194 L HN 1.002 nan 8.230 nan 0.000 0.442 195 G N -0.105 108.766 108.800 0.118 0.000 2.981 195 G HA2 0.187 4.147 3.960 0.001 0.000 0.686 195 G HA3 0.187 4.147 3.960 0.001 0.000 0.686 195 G C 0.197 175.125 174.900 0.047 0.000 1.068 195 G CA -0.435 44.700 45.100 0.058 0.000 0.806 195 G HN 0.706 nan 8.290 nan 0.000 0.568 196 G N 0.449 109.233 108.800 -0.026 0.000 2.760 196 G HA2 0.474 4.435 3.960 0.001 0.000 0.246 196 G HA3 0.474 4.435 3.960 0.001 0.000 0.246 196 G C 1.260 175.646 174.900 -0.856 0.000 1.359 196 G CA 0.691 45.666 45.100 -0.209 0.000 0.861 196 G HN 2.435 nan 8.290 nan 0.000 0.541 197 G N -1.069 107.106 108.800 -1.041 0.000 3.286 197 G HA2 0.590 4.551 3.960 0.001 0.000 0.173 197 G HA3 0.590 4.551 3.960 0.001 0.000 0.173 197 G C -0.155 174.641 174.900 -0.174 0.000 1.704 197 G CA 0.519 44.991 45.100 -1.045 0.000 1.041 197 G HN 0.862 nan 8.290 nan 0.000 0.561 198 E N -0.041 120.127 120.200 -0.054 0.000 2.283 198 E HA 0.297 4.648 4.350 0.001 0.000 0.258 198 E C -1.282 175.345 176.600 0.044 0.000 0.893 198 E CA -0.409 56.017 56.400 0.044 0.000 0.798 198 E CB 2.078 31.868 29.700 0.150 0.000 1.242 198 E HN 0.248 nan 8.360 nan 0.000 0.414 199 D N 1.122 121.515 120.400 -0.011 0.000 2.469 199 D HA 0.140 4.781 4.640 0.001 0.000 0.213 199 D C -0.165 176.105 176.300 -0.050 0.000 1.135 199 D CA 0.134 54.104 54.000 -0.051 0.000 0.834 199 D CB 0.433 41.162 40.800 -0.118 0.000 1.009 199 D HN 0.225 nan 8.370 nan 0.000 0.507 200 c N -0.014 118.558 118.600 -0.046 0.000 2.668 200 c HA 0.776 5.346 4.570 0.001 0.000 0.355 200 c C -0.063 174.050 174.090 0.039 0.000 1.277 200 c CA -0.609 55.615 56.329 -0.175 0.000 1.787 200 c CB 2.189 44.475 42.510 -0.373 0.000 2.233 200 c HN -0.081 nan 8.230 nan 0.000 0.495 201 V N 1.014 120.929 119.914 0.002 0.000 2.760 201 V HA 0.540 4.661 4.120 0.001 0.000 0.309 201 V C -0.656 175.439 176.094 0.002 0.000 1.077 201 V CA -0.497 61.792 62.300 -0.018 0.000 0.910 201 V CB 1.632 33.348 31.823 -0.178 0.000 1.008 201 V HN 1.092 nan 8.190 nan 0.000 0.424 202 H N 2.494 121.466 119.070 -0.163 0.000 2.821 202 H HA 0.790 5.346 4.556 0.001 0.000 0.373 202 H C -1.185 173.966 175.328 -0.294 0.000 1.165 202 H CA -1.166 54.698 56.048 -0.305 0.000 1.154 202 H CB 2.768 32.160 29.762 -0.618 0.000 1.765 202 H HN 0.642 nan 8.280 nan 0.000 0.549 203 I N 4.031 124.480 120.570 -0.202 0.000 2.336 203 I HA 0.242 4.412 4.170 0.001 0.000 0.292 203 I C 0.175 176.152 176.117 -0.234 0.000 0.991 203 I CA -0.841 60.360 61.300 -0.164 0.000 1.227 203 I CB 0.891 38.807 38.000 -0.139 0.000 1.366 203 I HN 0.606 nan 8.210 nan 0.000 0.466 204 V N 4.239 124.042 119.914 -0.186 0.000 3.561 204 V HA 0.374 4.495 4.120 0.001 0.000 0.290 204 V C 0.979 177.005 176.094 -0.114 0.000 1.052 204 V CA -0.101 62.067 62.300 -0.219 0.000 0.973 204 V CB 0.721 32.428 31.823 -0.193 0.000 1.243 204 V HN 0.755 nan 8.190 nan 0.000 0.432 205 D N 1.633 121.975 120.400 -0.097 0.000 2.104 205 D HA -0.181 4.460 4.640 0.001 0.000 0.194 205 D C 1.626 177.905 176.300 -0.036 0.000 0.994 205 D CA 2.277 56.242 54.000 -0.058 0.000 0.830 205 D CB -0.347 40.423 40.800 -0.050 0.000 0.959 205 D HN 0.899 nan 8.370 nan 0.000 0.452 206 N N -0.073 118.609 118.700 -0.031 0.000 2.449 206 N HA 0.017 4.758 4.740 0.001 0.000 0.191 206 N C 1.360 176.866 175.510 -0.006 0.000 1.161 206 N CA 1.066 54.105 53.050 -0.018 0.000 0.863 206 N CB 0.187 38.662 38.487 -0.019 0.000 0.980 206 N HN 0.237 nan 8.380 nan 0.000 0.458 207 G N -0.380 108.423 108.800 0.006 0.000 2.176 207 G HA2 -0.262 3.699 3.960 0.001 0.000 0.253 207 G HA3 -0.262 3.699 3.960 0.001 0.000 0.253 207 G C -0.175 174.781 174.900 0.093 0.000 0.979 207 G CA 0.349 45.477 45.100 0.047 0.000 0.641 207 G HN 0.358 nan 8.290 nan 0.000 0.530 208 L N -0.287 120.970 121.223 0.056 0.000 2.439 208 L HA 0.595 4.936 4.340 0.001 0.000 0.261 208 L C 0.708 177.726 176.870 0.245 0.000 1.153 208 L CA -1.006 53.865 54.840 0.051 0.000 0.808 208 L CB 0.373 42.437 42.059 0.009 0.000 1.126 208 L HN 0.100 nan 8.230 nan 0.000 0.460 209 W N 0.897 122.139 121.300 -0.096 0.000 2.516 209 W HA 0.450 5.110 4.660 0.000 0.000 0.343 209 W C -0.091 176.535 176.519 0.177 0.000 1.094 209 W CA -0.969 56.325 57.345 -0.086 0.000 1.250 209 W CB 0.584 29.758 29.460 -0.478 0.000 1.308 209 W HN 0.350 nan 8.180 nan 0.000 0.588 210 N N 1.300 120.282 118.700 0.471 0.000 2.369 210 N HA 0.155 4.895 4.740 0.001 0.000 0.287 210 N C -1.632 174.072 175.510 0.323 0.000 1.067 210 N CA -0.482 52.820 53.050 0.420 0.000 0.888 210 N CB 1.233 39.914 38.487 0.322 0.000 1.616 210 N HN 0.310 nan 8.380 nan 0.000 0.482 211 D N 2.544 123.109 120.400 0.275 0.000 2.351 211 D HA 0.346 4.986 4.640 0.001 0.000 0.251 211 D C -0.286 176.046 176.300 0.052 0.000 1.137 211 D CA -0.000 54.115 54.000 0.192 0.000 0.879 211 D CB 0.991 41.936 40.800 0.241 0.000 1.181 211 D HN 0.454 nan 8.370 nan 0.000 0.448 212 I N 0.239 120.771 120.570 -0.064 0.000 3.074 212 I HA 0.279 4.450 4.170 0.001 0.000 0.310 212 I C -0.473 175.626 176.117 -0.029 0.000 1.153 212 I CA -0.797 60.434 61.300 -0.114 0.000 0.993 212 I CB 2.267 39.951 38.000 -0.526 0.000 1.237 212 I HN 0.428 nan 8.210 nan 0.000 0.443 213 S N 2.576 118.223 115.700 -0.087 0.000 2.549 213 S HA 0.044 4.514 4.470 0.001 0.000 0.286 213 S C 1.163 175.777 174.600 0.024 0.000 1.314 213 S CA -0.217 57.896 58.200 -0.144 0.000 1.062 213 S CB 0.245 63.159 63.200 -0.477 0.000 0.865 213 S HN 0.761 nan 8.310 nan 0.000 0.498 214 c N 4.039 122.626 118.600 -0.021 0.000 2.437 214 c HA 0.001 4.571 4.570 0.001 0.000 0.283 214 c C 2.440 176.561 174.090 0.051 0.000 1.424 214 c CA 0.195 56.506 56.329 -0.029 0.000 1.782 214 c CB -1.487 40.969 42.510 -0.088 0.000 1.833 214 c HN 0.869 nan 8.230 nan 0.000 0.532 215 Q N 1.090 120.907 119.800 0.027 0.000 2.331 215 Q HA 0.255 4.595 4.340 0.001 0.000 0.203 215 Q C 1.247 177.290 176.000 0.070 0.000 0.944 215 Q CA 0.681 56.502 55.803 0.030 0.000 0.892 215 Q CB -0.337 28.391 28.738 -0.016 0.000 0.983 215 Q HN 0.674 nan 8.270 nan 0.000 0.482 216 A N 0.219 123.102 122.820 0.104 0.000 2.448 216 A HA 0.331 4.652 4.320 0.001 0.000 0.239 216 A C -0.048 177.607 177.584 0.119 0.000 1.080 216 A CA -0.154 51.920 52.037 0.062 0.000 0.779 216 A CB 0.400 19.435 19.000 0.058 0.000 1.026 216 A HN 0.141 nan 8.150 nan 0.000 0.499 217 S N 1.286 116.897 115.700 -0.149 0.000 2.433 217 S HA 0.594 5.064 4.470 0.001 0.000 0.310 217 S C -0.586 173.725 174.600 -0.482 0.000 1.097 217 S CA -0.466 57.672 58.200 -0.103 0.000 1.103 217 S CB 0.240 63.406 63.200 -0.056 0.000 0.992 217 S HN 0.690 nan 8.310 nan 0.000 0.469 218 H N 0.429 119.535 119.070 0.060 0.000 2.949 218 H HA 0.349 4.906 4.556 0.001 0.000 0.356 218 H C -0.231 175.112 175.328 0.025 0.000 1.212 218 H CA -0.698 55.264 56.048 -0.142 0.000 1.136 218 H CB 1.009 30.400 29.762 -0.619 0.000 1.869 218 H HN 0.386 nan 8.280 nan 0.000 0.556 219 T N 1.395 116.034 114.554 0.141 0.000 2.905 219 T HA 0.213 4.563 4.350 0.001 0.000 0.299 219 T C 0.502 175.295 174.700 0.155 0.000 1.024 219 T CA -0.005 62.169 62.100 0.124 0.000 1.151 219 T CB -0.028 68.894 68.868 0.090 0.000 0.987 219 T HN 0.559 nan 8.240 nan 0.000 0.535 220 A N 3.834 126.730 122.820 0.126 0.000 2.302 220 A HA 0.550 4.871 4.320 0.001 0.000 0.295 220 A C -0.175 177.438 177.584 0.049 0.000 1.235 220 A CA -0.563 51.539 52.037 0.107 0.000 0.876 220 A CB 0.263 19.305 19.000 0.069 0.000 1.133 220 A HN 0.691 nan 8.150 nan 0.000 0.533 221 V N 3.230 123.177 119.914 0.054 0.000 2.443 221 V HA 0.264 4.385 4.120 0.001 0.000 0.293 221 V C -0.214 175.887 176.094 0.013 0.000 1.021 221 V CA -0.634 61.684 62.300 0.030 0.000 0.848 221 V CB 1.069 32.906 31.823 0.024 0.000 0.998 221 V HN 1.022 nan 8.190 nan 0.000 0.424 222 c N 3.761 122.343 118.600 -0.030 0.000 2.365 222 c HA 0.703 5.273 4.570 0.001 0.000 0.349 222 c C 0.269 174.153 174.090 -0.345 0.000 1.191 222 c CA -0.589 55.615 56.329 -0.209 0.000 2.114 222 c CB 1.101 43.457 42.510 -0.258 0.000 2.367 222 c HN 0.967 nan 8.230 nan 0.000 0.530 223 E N 0.759 120.595 120.200 -0.605 0.000 2.238 223 E HA 0.677 5.028 4.350 0.001 0.000 0.267 223 E C -1.851 174.048 176.600 -1.168 0.000 0.887 223 E CA -0.322 55.660 56.400 -0.696 0.000 0.769 223 E CB 1.027 30.553 29.700 -0.290 0.000 1.187 223 E HN 0.540 nan 8.360 nan 0.000 0.416 224 F N 2.687 122.275 119.950 -0.603 0.000 2.563 224 F HA 0.430 4.957 4.527 -0.000 0.000 0.316 224 F C -2.118 173.514 175.800 -0.280 0.000 1.076 224 F CA -2.358 55.375 58.000 -0.446 0.000 0.921 224 F CB 1.642 40.252 39.000 -0.649 0.000 1.209 224 F HN 0.370 nan 8.300 nan 0.000 0.462 225 P HA 0.088 nan 4.420 nan 0.000 0.267 225 P C -0.485 176.866 177.300 0.085 0.000 1.201 225 P CA 0.011 63.127 63.100 0.027 0.000 0.775 225 P CB 0.428 32.155 31.700 0.046 0.000 0.854 226 A N 0.000 122.843 122.820 0.039 0.000 2.254 226 A HA 0.000 4.321 4.320 0.001 0.000 0.244 226 A CA 0.000 52.068 52.037 0.052 0.000 0.836 226 A CB 0.000 19.013 19.000 0.022 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486