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 2kmb_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQKK KTAVcEFPA 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 1.603 122.172 120.570 -0.002 0.000 2.132 74 I HA -0.346 3.824 4.170 0.000 0.000 0.238 74 I C 2.215 178.331 176.117 -0.002 0.000 1.012 74 I CA 2.811 64.110 61.300 -0.002 0.000 1.288 74 I CB -1.744 36.255 38.000 -0.002 0.000 0.997 74 I HN 0.597 nan 8.210 nan 0.000 0.402 75 E N 0.231 120.430 120.200 -0.002 0.000 2.110 75 E HA -0.132 4.218 4.350 0.000 0.000 0.193 75 E C 2.285 178.883 176.600 -0.002 0.000 0.988 75 E CA 0.986 57.385 56.400 -0.002 0.000 0.804 75 E CB -0.257 29.442 29.700 -0.002 0.000 0.745 75 E HN 0.341 nan 8.360 nan 0.000 0.458 76 V N 1.132 121.045 119.914 -0.002 0.000 2.307 76 V HA -0.249 3.871 4.120 0.000 0.000 0.245 76 V C 2.038 178.130 176.094 -0.003 0.000 1.045 76 V CA 1.697 63.995 62.300 -0.003 0.000 1.024 76 V CB -0.357 31.465 31.823 -0.002 0.000 0.651 76 V HN 0.188 nan 8.190 nan 0.000 0.449 77 K N -0.512 119.887 120.400 -0.003 0.000 2.097 77 K HA -0.185 4.135 4.320 0.000 0.000 0.206 77 K C 2.095 178.693 176.600 -0.003 0.000 1.049 77 K CA 1.305 57.590 56.287 -0.003 0.000 0.933 77 K CB -0.323 32.175 32.500 -0.002 0.000 0.717 77 K HN 0.223 nan 8.250 nan 0.000 0.442 78 L N 0.827 122.048 121.223 -0.003 0.000 2.056 78 L HA -0.106 4.234 4.340 0.000 0.000 0.207 78 L C 2.208 179.077 176.870 -0.003 0.000 1.078 78 L CA 1.633 56.471 54.840 -0.003 0.000 0.749 78 L CB -0.618 41.440 42.059 -0.003 0.000 0.901 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 A N -0.677 122.141 122.820 -0.003 0.000 1.933 79 A HA -0.262 4.058 4.320 0.000 0.000 0.218 79 A C 2.161 179.743 177.584 -0.004 0.000 1.175 79 A CA 1.849 53.884 52.037 -0.004 0.000 0.628 79 A CB -0.905 18.093 19.000 -0.003 0.000 0.814 79 A HN 0.589 nan 8.150 nan 0.000 0.444 80 N N -0.333 118.365 118.700 -0.004 0.000 2.084 80 N HA -0.127 4.613 4.740 0.000 0.000 0.190 80 N C 1.751 177.258 175.510 -0.005 0.000 1.030 80 N CA 2.132 55.180 53.050 -0.004 0.000 0.849 80 N CB -0.356 38.129 38.487 -0.004 0.000 1.012 80 N HN 0.471 nan 8.380 nan 0.000 0.423 81 M N 0.039 119.636 119.600 -0.004 0.000 2.267 81 M HA -0.143 4.337 4.480 0.000 0.000 0.263 81 M C 2.032 178.328 176.300 -0.005 0.000 1.063 81 M CA 1.277 56.575 55.300 -0.005 0.000 1.090 81 M CB -0.300 32.298 32.600 -0.004 0.000 1.392 81 M HN 0.366 nan 8.290 nan 0.000 0.422 82 E N 0.571 120.768 120.200 -0.005 0.000 2.072 82 E HA -0.156 4.194 4.350 0.000 0.000 0.191 82 E C 1.934 178.530 176.600 -0.006 0.000 0.985 82 E CA 1.261 57.658 56.400 -0.005 0.000 0.801 82 E CB 0.075 29.772 29.700 -0.005 0.000 0.750 82 E HN 0.471 nan 8.360 nan 0.000 0.452 83 A N 1.053 123.869 122.820 -0.006 0.000 1.969 83 A HA -0.149 4.171 4.320 0.000 0.000 0.218 83 A C 1.960 179.540 177.584 -0.008 0.000 1.169 83 A CA 1.158 53.191 52.037 -0.007 0.000 0.635 83 A CB -0.330 18.666 19.000 -0.007 0.000 0.810 83 A HN 0.209 nan 8.150 nan 0.000 0.445 84 E N 0.059 120.255 120.200 -0.007 0.000 2.072 84 E HA -0.142 4.208 4.350 0.000 0.000 0.191 84 E C 1.965 178.560 176.600 -0.009 0.000 0.985 84 E CA 1.097 57.492 56.400 -0.008 0.000 0.801 84 E CB -0.349 29.347 29.700 -0.007 0.000 0.750 84 E HN 0.731 nan 8.360 nan 0.000 0.452 85 I N 1.710 122.274 120.570 -0.008 0.000 2.202 85 I HA -0.253 3.918 4.170 0.000 0.000 0.242 85 I C 2.017 178.128 176.117 -0.011 0.000 1.091 85 I CA 0.765 62.059 61.300 -0.009 0.000 1.368 85 I CB -0.291 37.705 38.000 -0.008 0.000 1.058 85 I HN 0.012 nan 8.210 nan 0.000 0.410 86 N N 0.437 119.131 118.700 -0.010 0.000 2.104 86 N HA -0.150 4.590 4.740 0.000 0.000 0.190 86 N C 1.844 177.346 175.510 -0.013 0.000 1.024 86 N CA 1.789 54.832 53.050 -0.011 0.000 0.853 86 N CB -0.620 37.861 38.487 -0.010 0.000 1.008 86 N HN 0.301 nan 8.380 nan 0.000 0.424 87 T N 1.572 116.119 114.554 -0.013 0.000 2.746 87 T HA 0.013 4.363 4.350 0.000 0.000 0.267 87 T C 2.106 176.795 174.700 -0.017 0.000 1.039 87 T CA 0.559 62.651 62.100 -0.015 0.000 1.142 87 T CB -0.160 68.700 68.868 -0.013 0.000 0.866 87 T HN 0.144 nan 8.240 nan 0.000 0.444 88 L N 0.248 121.461 121.223 -0.016 0.000 2.141 88 L HA -0.053 4.287 4.340 0.000 0.000 0.209 88 L C 2.580 179.436 176.870 -0.023 0.000 1.094 88 L CA 1.248 56.077 54.840 -0.019 0.000 0.763 88 L CB -0.314 41.735 42.059 -0.016 0.000 0.908 88 L HN 0.217 nan 8.230 nan 0.000 0.437 89 K N -0.629 119.758 120.400 -0.020 0.000 2.057 89 K HA -0.107 4.213 4.320 0.000 0.000 0.206 89 K C 2.257 178.841 176.600 -0.026 0.000 1.050 89 K CA 1.537 57.811 56.287 -0.022 0.000 0.935 89 K CB -0.101 32.389 32.500 -0.017 0.000 0.715 89 K HN 0.146 nan 8.250 nan 0.000 0.439 90 S N 1.121 116.807 115.700 -0.024 0.000 2.368 90 S HA -0.098 4.372 4.470 0.000 0.000 0.224 90 S C 1.714 176.294 174.600 -0.034 0.000 1.029 90 S CA 1.156 59.340 58.200 -0.027 0.000 0.988 90 S CB -0.053 63.133 63.200 -0.024 0.000 0.838 90 S HN 0.255 nan 8.310 nan 0.000 0.462 91 K N 0.667 121.047 120.400 -0.033 0.000 2.026 91 K HA -0.048 4.272 4.320 0.000 0.000 0.208 91 K C 2.105 178.674 176.600 -0.052 0.000 1.048 91 K CA 1.035 57.300 56.287 -0.038 0.000 0.929 91 K CB -0.387 32.095 32.500 -0.031 0.000 0.713 91 K HN 0.177 nan 8.250 nan 0.000 0.439 92 L N 1.934 123.125 121.223 -0.053 0.000 2.083 92 L HA -0.159 4.181 4.340 0.000 0.000 0.209 92 L C 2.185 179.005 176.870 -0.083 0.000 1.083 92 L CA 1.757 56.553 54.840 -0.074 0.000 0.752 92 L CB -0.404 41.620 42.059 -0.059 0.000 0.899 92 L HN 0.190 nan 8.230 nan 0.000 0.433 93 E N -0.643 119.521 120.200 -0.060 0.000 2.077 93 E HA -0.222 4.128 4.350 0.000 0.000 0.193 93 E C 2.230 178.792 176.600 -0.063 0.000 0.989 93 E CA 1.356 57.724 56.400 -0.054 0.000 0.800 93 E CB -0.169 29.509 29.700 -0.038 0.000 0.746 93 E HN 0.593 nan 8.360 nan 0.000 0.452 94 L N 0.319 121.505 121.223 -0.061 0.000 2.093 94 L HA -0.143 4.197 4.340 0.000 0.000 0.208 94 L C 2.597 179.424 176.870 -0.071 0.000 1.085 94 L CA 1.369 56.173 54.840 -0.060 0.000 0.755 94 L CB -0.449 41.579 42.059 -0.051 0.000 0.904 94 L HN 0.222 nan 8.230 nan 0.000 0.435 95 T N -0.512 113.979 114.554 -0.105 0.000 2.746 95 T HA -0.185 4.165 4.350 0.000 0.000 0.267 95 T C 1.606 176.133 174.700 -0.289 0.000 1.039 95 T CA 1.743 63.731 62.100 -0.187 0.000 1.142 95 T CB -0.358 68.358 68.868 -0.254 0.000 0.866 95 T HN 0.426 nan 8.240 nan 0.000 0.444 96 N N 0.343 118.911 118.700 -0.221 0.000 2.166 96 N HA -0.056 4.684 4.740 0.000 0.000 0.186 96 N C 1.998 177.476 175.510 -0.053 0.000 1.019 96 N CA 0.831 53.788 53.050 -0.155 0.000 0.856 96 N CB 0.002 38.431 38.487 -0.098 0.000 0.993 96 N HN 0.356 nan 8.380 nan 0.000 0.426 97 K N 0.611 120.982 120.400 -0.048 0.000 2.026 97 K HA -0.133 4.187 4.320 0.000 0.000 0.208 97 K C 1.968 178.578 176.600 0.017 0.000 1.048 97 K CA 0.851 57.119 56.287 -0.031 0.000 0.929 97 K CB -0.209 32.260 32.500 -0.053 0.000 0.713 97 K HN 0.093 nan 8.250 nan 0.000 0.439 98 L N 0.880 122.131 121.223 0.046 0.000 2.083 98 L HA -0.164 4.176 4.340 0.000 0.000 0.209 98 L C 1.977 178.986 176.870 0.232 0.000 1.083 98 L CA 1.821 56.741 54.840 0.132 0.000 0.752 98 L CB -0.495 41.644 42.059 0.132 0.000 0.899 98 L HN 0.265 nan 8.230 nan 0.000 0.433 99 H N -1.030 118.041 119.070 0.001 0.000 2.357 99 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 99 H C 2.088 177.374 175.328 -0.070 0.000 1.082 99 H CA 0.839 56.876 56.048 -0.019 0.000 1.342 99 H CB 0.133 29.878 29.762 -0.028 0.000 1.389 99 H HN 0.544 nan 8.280 nan 0.000 0.511 100 A N 1.186 124.002 122.820 -0.007 0.000 1.898 100 A HA -0.176 4.144 4.320 0.000 0.000 0.216 100 A C 2.147 179.549 177.584 -0.302 0.000 1.181 100 A CA 1.077 52.912 52.037 -0.336 0.000 0.620 100 A CB -0.842 17.902 19.000 -0.426 0.000 0.819 100 A HN 0.389 nan 8.150 nan 0.000 0.442 101 F N 2.237 122.049 119.950 -0.231 0.000 2.095 101 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 101 F C 2.726 178.446 175.800 -0.132 0.000 1.104 101 F CA 2.164 60.062 58.000 -0.170 0.000 1.232 101 F CB -0.444 38.494 39.000 -0.102 0.000 0.987 101 F HN 0.305 nan 8.300 nan 0.000 0.475 102 S N -0.224 115.425 115.700 -0.086 0.000 2.447 102 S HA -0.185 4.285 4.470 0.000 0.000 0.233 102 S C 1.851 176.348 174.600 -0.171 0.000 1.006 102 S CA 1.209 59.305 58.200 -0.173 0.000 0.957 102 S CB -0.770 62.390 63.200 -0.067 0.000 0.773 102 S HN 0.522 nan 8.310 nan 0.000 0.507 103 M N 0.919 120.431 119.600 -0.147 0.000 2.618 103 M HA 0.218 4.698 4.480 0.000 0.000 0.240 103 M C 1.544 177.796 176.300 -0.080 0.000 1.123 103 M CA 0.624 55.885 55.300 -0.066 0.000 1.060 103 M CB -0.044 32.578 32.600 0.036 0.000 1.535 103 M HN 0.646 nan 8.290 nan 0.000 0.507 104 G N 1.583 110.256 108.800 -0.211 0.000 2.157 104 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 104 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 104 G C 0.118 174.911 174.900 -0.179 0.000 0.982 104 G CA -0.067 44.922 45.100 -0.184 0.000 0.650 104 G HN 0.476 nan 8.290 nan 0.000 0.527 105 K N 1.103 121.296 120.400 -0.344 0.000 2.447 105 K HA 0.281 4.601 4.320 0.000 0.000 0.281 105 K C 0.416 176.928 176.600 -0.147 0.000 1.031 105 K CA -0.053 56.022 56.287 -0.355 0.000 1.019 105 K CB 0.296 32.294 32.500 -0.837 0.000 0.918 105 K HN 0.031 nan 8.250 nan 0.000 0.476 106 K N 2.166 122.533 120.400 -0.055 0.000 2.118 106 K HA 0.094 4.414 4.320 0.000 0.000 0.264 106 K C -0.227 176.376 176.600 0.004 0.000 1.000 106 K CA -0.402 55.880 56.287 -0.008 0.000 0.929 106 K CB 1.423 33.930 32.500 0.011 0.000 1.021 106 K HN 0.803 nan 8.250 nan 0.000 0.463 107 S N -0.180 115.534 115.700 0.024 0.000 2.544 107 S HA 0.202 4.673 4.470 0.000 0.000 0.290 107 S C 1.142 175.751 174.600 0.015 0.000 1.276 107 S CA 0.146 58.357 58.200 0.019 0.000 1.075 107 S CB -0.023 63.190 63.200 0.022 0.000 0.849 107 S HN 0.869 nan 8.310 nan 0.000 0.494 108 G N 1.698 110.507 108.800 0.014 0.000 2.166 108 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 108 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 108 G C -0.070 174.842 174.900 0.020 0.000 0.986 108 G CA 0.382 45.492 45.100 0.017 0.000 0.683 108 G HN 0.706 nan 8.290 nan 0.000 0.527 109 K N 0.445 120.860 120.400 0.025 0.000 2.259 109 K HA 0.404 4.724 4.320 0.000 0.000 0.249 109 K C 0.676 177.300 176.600 0.040 0.000 0.942 109 K CA -0.748 55.554 56.287 0.024 0.000 0.816 109 K CB 1.856 34.371 32.500 0.025 0.000 1.155 109 K HN 0.565 nan 8.250 nan 0.000 0.428 110 K N 1.077 121.467 120.400 -0.015 0.000 2.219 110 K HA 0.334 4.654 4.320 0.000 0.000 0.258 110 K C -0.251 176.262 176.600 -0.145 0.000 1.008 110 K CA -0.209 56.037 56.287 -0.069 0.000 0.928 110 K CB 0.195 32.567 32.500 -0.213 0.000 0.983 110 K HN 0.400 nan 8.250 nan 0.000 0.484 111 F N -1.112 118.597 119.950 -0.402 0.000 2.588 111 F HA 0.637 5.164 4.527 0.000 0.000 0.314 111 F C -1.582 173.936 175.800 -0.470 0.000 1.069 111 F CA -1.840 55.906 58.000 -0.423 0.000 0.931 111 F CB 0.893 39.826 39.000 -0.111 0.000 1.260 111 F HN 0.302 nan 8.300 nan 0.000 0.465 112 F N 1.732 121.765 119.950 0.139 0.000 2.469 112 F HA 0.777 5.304 4.527 0.000 0.000 0.332 112 F C -0.429 175.441 175.800 0.116 0.000 1.103 112 F CA -1.297 56.724 58.000 0.034 0.000 0.979 112 F CB 1.997 41.011 39.000 0.024 0.000 1.137 112 F HN 0.432 nan 8.300 nan 0.000 0.463 113 V N 1.098 121.164 119.914 0.254 0.000 2.925 113 V HA 0.781 4.901 4.120 0.000 0.000 0.311 113 V C -0.465 175.686 176.094 0.096 0.000 1.104 113 V CA -0.675 61.745 62.300 0.200 0.000 0.954 113 V CB 2.177 34.151 31.823 0.250 0.000 1.022 113 V HN 0.842 nan 8.190 nan 0.000 0.427 114 T N 1.056 115.601 114.554 -0.014 0.000 2.900 114 T HA 0.392 4.742 4.350 0.000 0.000 0.303 114 T C -0.006 174.575 174.700 -0.198 0.000 1.142 114 T CA -0.339 61.679 62.100 -0.136 0.000 1.007 114 T CB 1.681 70.379 68.868 -0.284 0.000 1.156 114 T HN 0.870 nan 8.240 nan 0.000 0.490 115 N N 1.664 120.282 118.700 -0.138 0.000 2.205 115 N HA 0.093 4.833 4.740 0.000 0.000 0.201 115 N C 0.367 175.885 175.510 0.014 0.000 1.128 115 N CA -0.004 53.021 53.050 -0.041 0.000 0.867 115 N CB -0.376 38.123 38.487 0.019 0.000 0.996 115 N HN 0.818 nan 8.380 nan 0.000 0.503 116 H N -1.040 118.050 119.070 0.034 0.000 3.080 116 H HA -0.167 4.389 4.556 -0.000 0.000 0.254 116 H C -0.570 174.770 175.328 0.019 0.000 1.179 116 H CA 1.190 57.252 56.048 0.023 0.000 1.144 116 H CB -1.607 28.166 29.762 0.017 0.000 1.261 116 H HN 0.639 nan 8.280 nan 0.000 0.333 117 E N 1.121 121.368 120.200 0.078 0.000 2.249 117 E HA 0.370 4.720 4.350 0.000 0.000 0.280 117 E C 0.010 176.642 176.600 0.054 0.000 1.016 117 E CA -0.595 55.844 56.400 0.065 0.000 0.830 117 E CB 0.962 30.693 29.700 0.051 0.000 1.081 117 E HN 0.221 nan 8.360 nan 0.000 0.395 118 R N 4.349 124.880 120.500 0.051 0.000 2.368 118 R HA 0.485 4.825 4.340 0.000 0.000 0.302 118 R C -0.098 176.245 176.300 0.072 0.000 1.002 118 R CA -0.174 55.953 56.100 0.046 0.000 0.929 118 R CB 1.123 31.436 30.300 0.023 0.000 1.073 118 R HN 0.577 nan 8.270 nan 0.000 0.464 119 M N 0.179 119.852 119.600 0.121 0.000 2.833 119 M HA 0.537 5.017 4.480 0.000 0.000 0.270 119 M C -2.964 173.508 176.300 0.286 0.000 1.209 119 M CA -2.549 52.840 55.300 0.148 0.000 0.826 119 M CB 2.239 34.899 32.600 0.102 0.000 1.657 119 M HN 0.142 nan 8.290 nan 0.000 0.492 120 P HA 0.187 nan 4.420 nan 0.000 0.272 120 P C -0.033 177.336 177.300 0.115 0.000 1.223 120 P CA -0.313 62.946 63.100 0.266 0.000 0.784 120 P CB 0.357 32.135 31.700 0.130 0.000 0.923 121 F N 2.420 122.120 119.950 -0.416 0.000 2.115 121 F HA -0.292 4.235 4.527 0.000 0.000 0.300 121 F C 2.222 177.842 175.800 -0.299 0.000 1.092 121 F CA 2.661 60.218 58.000 -0.738 0.000 1.245 121 F CB -0.868 37.509 39.000 -1.039 0.000 0.995 121 F HN 0.309 nan 8.300 nan 0.000 0.481 122 S N -0.394 115.184 115.700 -0.204 0.000 2.383 122 S HA -0.250 4.220 4.470 0.000 0.000 0.229 122 S C 1.975 176.444 174.600 -0.218 0.000 1.030 122 S CA 1.450 59.520 58.200 -0.217 0.000 1.002 122 S CB -0.704 62.455 63.200 -0.069 0.000 0.829 122 S HN 0.521 nan 8.310 nan 0.000 0.467 123 K N 0.667 120.985 120.400 -0.136 0.000 2.155 123 K HA 0.085 4.405 4.320 0.000 0.000 0.203 123 K C 2.091 178.616 176.600 -0.125 0.000 1.052 123 K CA 1.109 57.342 56.287 -0.090 0.000 0.948 123 K CB -0.376 32.111 32.500 -0.021 0.000 0.728 123 K HN 0.274 nan 8.250 nan 0.000 0.448 124 V N 1.822 121.628 119.914 -0.180 0.000 2.307 124 V HA -0.244 3.876 4.120 0.000 0.000 0.245 124 V C 2.086 178.015 176.094 -0.275 0.000 1.045 124 V CA 1.645 63.839 62.300 -0.177 0.000 1.024 124 V CB -0.362 31.379 31.823 -0.136 0.000 0.651 124 V HN 0.266 nan 8.190 nan 0.000 0.449 125 K N 0.254 120.367 120.400 -0.478 0.000 2.032 125 K HA -0.192 4.128 4.320 0.000 0.000 0.209 125 K C 2.338 178.801 176.600 -0.230 0.000 1.048 125 K CA 1.654 57.688 56.287 -0.421 0.000 0.927 125 K CB -0.480 31.701 32.500 -0.532 0.000 0.712 125 K HN 0.469 nan 8.250 nan 0.000 0.441 126 A N 1.428 124.135 122.820 -0.188 0.000 1.902 126 A HA -0.174 4.146 4.320 0.000 0.000 0.217 126 A C 2.079 179.614 177.584 -0.081 0.000 1.181 126 A CA 1.231 53.201 52.037 -0.111 0.000 0.623 126 A CB -0.558 18.390 19.000 -0.087 0.000 0.818 126 A HN 0.242 nan 8.150 nan 0.000 0.443 127 L N 0.011 121.186 121.223 -0.080 0.000 1.994 127 L HA -0.166 4.174 4.340 0.000 0.000 0.208 127 L C 2.485 179.334 176.870 -0.035 0.000 1.071 127 L CA 2.223 57.038 54.840 -0.042 0.000 0.745 127 L CB -1.156 40.884 42.059 -0.031 0.000 0.892 127 L HN 0.484 nan 8.230 nan 0.000 0.431 128 c N -1.046 117.508 118.600 -0.076 0.000 2.425 128 c HA -0.098 4.472 4.570 0.000 0.000 0.277 128 c C 2.880 176.922 174.090 -0.080 0.000 1.280 128 c CA 1.029 57.301 56.329 -0.095 0.000 1.744 128 c CB -1.175 41.231 42.510 -0.173 0.000 1.989 128 c HN 0.634 nan 8.230 nan 0.000 0.491 129 S N 0.391 116.042 115.700 -0.082 0.000 2.356 129 S HA -0.235 4.235 4.470 0.000 0.000 0.223 129 S C 1.827 176.417 174.600 -0.017 0.000 1.032 129 S CA 1.678 59.844 58.200 -0.058 0.000 1.005 129 S CB -0.464 62.698 63.200 -0.064 0.000 0.867 129 S HN 0.781 nan 8.310 nan 0.000 0.449 130 E N 0.880 121.074 120.200 -0.010 0.000 2.160 130 E HA -0.113 4.237 4.350 0.000 0.000 0.195 130 E C 1.394 178.020 176.600 0.044 0.000 0.991 130 E CA 0.813 57.220 56.400 0.011 0.000 0.810 130 E CB -0.124 29.580 29.700 0.007 0.000 0.742 130 E HN 0.452 nan 8.360 nan 0.000 0.466 131 L N 0.296 121.564 121.223 0.076 0.000 2.591 131 L HA 0.131 4.471 4.340 0.000 0.000 0.228 131 L C 0.122 177.130 176.870 0.231 0.000 1.133 131 L CA -0.168 54.769 54.840 0.161 0.000 0.880 131 L CB 0.090 42.306 42.059 0.261 0.000 1.033 131 L HN 0.082 nan 8.230 nan 0.000 0.450 132 R N -0.204 120.370 120.500 0.123 0.000 3.531 132 R HA -0.132 4.208 4.340 0.000 0.000 0.280 132 R C 0.166 176.523 176.300 0.095 0.000 1.130 132 R CA 0.748 56.908 56.100 0.101 0.000 0.757 132 R CB -2.690 27.676 30.300 0.109 0.000 1.218 132 R HN 0.486 nan 8.270 nan 0.000 0.454 133 G N -1.168 107.587 108.800 -0.075 0.000 3.251 133 G HA2 0.788 4.748 3.960 0.000 0.000 0.248 133 G HA3 0.788 4.748 3.960 0.000 0.000 0.248 133 G C -0.439 174.246 174.900 -0.358 0.000 1.320 133 G CA 0.322 45.117 45.100 -0.508 0.000 0.982 133 G HN 0.278 nan 8.290 nan 0.000 0.575 134 T N -3.272 111.027 114.554 -0.425 0.000 2.864 134 T HA 0.560 4.910 4.350 0.000 0.000 0.299 134 T C -0.572 174.003 174.700 -0.208 0.000 1.166 134 T CA -0.607 61.350 62.100 -0.237 0.000 1.007 134 T CB 1.356 70.131 68.868 -0.154 0.000 1.219 134 T HN 0.606 nan 8.240 nan 0.000 0.506 135 V N 1.960 121.802 119.914 -0.121 0.000 2.599 135 V HA 0.437 4.557 4.120 0.000 0.000 0.300 135 V C 1.447 177.539 176.094 -0.003 0.000 1.034 135 V CA -0.234 62.032 62.300 -0.057 0.000 1.115 135 V CB -0.247 31.572 31.823 -0.006 0.000 0.934 135 V HN 1.286 nan 8.190 nan 0.000 0.485 136 A N 6.875 129.704 122.820 0.014 0.000 2.591 136 A HA 0.240 4.560 4.320 0.000 0.000 0.244 136 A C -0.130 177.462 177.584 0.013 0.000 1.031 136 A CA 0.572 52.641 52.037 0.055 0.000 0.767 136 A CB -0.477 18.483 19.000 -0.067 0.000 0.942 136 A HN 0.755 nan 8.150 nan 0.000 0.514 137 I N 5.562 126.183 120.570 0.084 0.000 2.468 137 I HA 0.292 4.462 4.170 0.000 0.000 0.284 137 I C -2.283 173.901 176.117 0.111 0.000 1.038 137 I CA -2.047 59.298 61.300 0.075 0.000 1.083 137 I CB 2.592 40.638 38.000 0.077 0.000 1.223 137 I HN 0.477 nan 8.210 nan 0.000 0.443 138 P HA 0.260 nan 4.420 nan 0.000 0.287 138 P C -0.287 177.173 177.300 0.267 0.000 1.281 138 P CA -0.498 62.699 63.100 0.162 0.000 0.781 138 P CB 1.273 33.114 31.700 0.235 0.000 0.903 139 R N 2.379 122.929 120.500 0.082 0.000 2.334 139 R HA 0.162 4.502 4.340 0.000 0.000 0.212 139 R C 0.329 176.453 176.300 -0.292 0.000 0.897 139 R CA 0.240 56.374 56.100 0.057 0.000 1.056 139 R CB -0.280 30.034 30.300 0.022 0.000 1.046 139 R HN 0.665 nan 8.270 nan 0.000 0.513 140 N N -2.750 115.533 118.700 -0.695 0.000 3.116 140 N HA 0.226 4.966 4.740 0.000 0.000 0.244 140 N C 0.111 175.062 175.510 -0.930 0.000 1.485 140 N CA -0.140 52.273 53.050 -1.062 0.000 0.884 140 N CB 0.257 38.513 38.487 -0.385 0.000 1.415 140 N HN -0.215 nan 8.380 nan 0.000 0.524 141 A N -0.371 122.114 122.820 -0.557 0.000 1.940 141 A HA -0.209 4.111 4.320 0.000 0.000 0.219 141 A C 1.769 179.309 177.584 -0.073 0.000 1.176 141 A CA 1.949 53.901 52.037 -0.142 0.000 0.631 141 A CB -1.026 17.966 19.000 -0.014 0.000 0.814 141 A HN 0.825 nan 8.150 nan 0.000 0.446 142 E N 0.037 120.187 120.200 -0.083 0.000 2.023 142 E HA -0.248 4.102 4.350 0.000 0.000 0.196 142 E C 1.889 178.498 176.600 0.014 0.000 1.003 142 E CA 1.561 57.950 56.400 -0.017 0.000 0.809 142 E CB -0.225 29.469 29.700 -0.009 0.000 0.755 142 E HN 0.746 nan 8.360 nan 0.000 0.449 143 E N 0.125 120.330 120.200 0.008 0.000 2.153 143 E HA -0.203 4.147 4.350 0.000 0.000 0.194 143 E C 1.970 178.546 176.600 -0.038 0.000 0.988 143 E CA 1.051 57.500 56.400 0.083 0.000 0.811 143 E CB -0.175 29.605 29.700 0.133 0.000 0.746 143 E HN 0.226 nan 8.360 nan 0.000 0.466 144 N N 1.204 119.898 118.700 -0.010 0.000 2.120 144 N HA -0.176 4.564 4.740 0.000 0.000 0.188 144 N C 1.667 177.184 175.510 0.012 0.000 1.024 144 N CA 1.164 54.253 53.050 0.065 0.000 0.852 144 N CB 0.094 38.727 38.487 0.244 0.000 1.003 144 N HN -0.039 nan 8.380 nan 0.000 0.424 145 K N -0.080 120.331 120.400 0.018 0.000 2.062 145 K HA -0.018 4.302 4.320 0.000 0.000 0.205 145 K C 1.844 178.445 176.600 0.001 0.000 1.051 145 K CA 1.040 57.337 56.287 0.017 0.000 0.941 145 K CB -0.239 32.277 32.500 0.026 0.000 0.719 145 K HN 0.221 nan 8.250 nan 0.000 0.440 146 A N 1.728 124.556 122.820 0.014 0.000 1.892 146 A HA -0.185 4.135 4.320 0.000 0.000 0.218 146 A C 2.118 179.673 177.584 -0.047 0.000 1.188 146 A CA 1.634 53.709 52.037 0.063 0.000 0.631 146 A CB -0.631 18.508 19.000 0.233 0.000 0.822 146 A HN 0.342 nan 8.150 nan 0.000 0.447 147 I N -0.937 119.450 120.570 -0.305 0.000 2.226 147 I HA -0.310 3.860 4.170 0.000 0.000 0.245 147 I C 2.820 178.839 176.117 -0.164 0.000 1.100 147 I CA 1.808 62.853 61.300 -0.424 0.000 1.374 147 I CB -0.381 37.269 38.000 -0.583 0.000 1.057 147 I HN 0.522 nan 8.210 nan 0.000 0.413 148 Q N 0.986 120.727 119.800 -0.099 0.000 2.061 148 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 148 Q C 2.050 178.046 176.000 -0.006 0.000 0.984 148 Q CA 1.873 57.653 55.803 -0.039 0.000 0.846 148 Q CB 0.031 28.762 28.738 -0.011 0.000 0.902 148 Q HN 0.519 nan 8.270 nan 0.000 0.421 149 E N -0.743 119.462 120.200 0.009 0.000 2.150 149 E HA -0.152 4.198 4.350 0.000 0.000 0.193 149 E C 2.037 178.673 176.600 0.060 0.000 0.985 149 E CA 1.239 57.661 56.400 0.037 0.000 0.814 149 E CB 0.156 29.883 29.700 0.046 0.000 0.752 149 E HN 0.214 nan 8.360 nan 0.000 0.466 150 V N 1.342 121.291 119.914 0.058 0.000 2.283 150 V HA -0.208 3.912 4.120 0.000 0.000 0.243 150 V C 2.339 178.474 176.094 0.068 0.000 1.039 150 V CA 1.831 64.180 62.300 0.081 0.000 1.016 150 V CB -0.648 31.239 31.823 0.106 0.000 0.650 150 V HN 0.293 nan 8.190 nan 0.000 0.449 151 A N -1.370 121.462 122.820 0.020 0.000 1.902 151 A HA -0.236 4.084 4.320 0.000 0.000 0.217 151 A C 1.845 179.487 177.584 0.096 0.000 1.181 151 A CA 2.239 54.287 52.037 0.018 0.000 0.623 151 A CB -0.294 18.688 19.000 -0.031 0.000 0.818 151 A HN 0.600 nan 8.150 nan 0.000 0.443 152 K N -2.682 117.760 120.400 0.069 0.000 3.443 152 K HA -0.190 4.131 4.320 0.000 0.000 0.323 152 K C 0.375 176.994 176.600 0.031 0.000 0.757 152 K CA 1.793 58.116 56.287 0.061 0.000 1.417 152 K CB -2.130 30.423 32.500 0.088 0.000 1.338 152 K HN 0.759 nan 8.250 nan 0.000 0.459 153 T N -1.580 112.991 114.554 0.028 0.000 2.888 153 T HA 0.502 4.852 4.350 0.000 0.000 0.288 153 T C -0.069 174.611 174.700 -0.034 0.000 1.063 153 T CA -0.409 61.690 62.100 -0.002 0.000 1.010 153 T CB 1.861 70.731 68.868 0.004 0.000 1.214 153 T HN 0.202 nan 8.240 nan 0.000 0.533 154 S N 0.188 115.851 115.700 -0.060 0.000 2.544 154 S HA 0.507 4.977 4.470 0.000 0.000 0.290 154 S C 0.156 174.663 174.600 -0.154 0.000 1.276 154 S CA -0.595 57.543 58.200 -0.104 0.000 1.075 154 S CB -0.464 62.667 63.200 -0.116 0.000 0.849 154 S HN 1.300 nan 8.310 nan 0.000 0.494 155 A N 2.735 125.457 122.820 -0.162 0.000 2.423 155 A HA 0.789 5.109 4.320 0.000 0.000 0.304 155 A C -0.706 176.782 177.584 -0.159 0.000 1.104 155 A CA -0.910 51.030 52.037 -0.163 0.000 0.757 155 A CB 0.642 19.593 19.000 -0.082 0.000 1.313 155 A HN 0.678 nan 8.150 nan 0.000 0.423 156 F N 0.517 120.467 119.950 -0.001 0.000 2.399 156 F HA 0.486 5.013 4.527 -0.000 0.000 0.342 156 F C 0.476 176.270 175.800 -0.009 0.000 1.106 156 F CA -0.035 57.988 58.000 0.037 0.000 1.196 156 F CB 0.806 39.949 39.000 0.239 0.000 1.163 156 F HN 0.320 nan 8.300 nan 0.000 0.547 157 L N 1.444 122.759 121.223 0.153 0.000 2.334 157 L HA 0.494 4.834 4.340 0.000 0.000 0.270 157 L C 0.980 177.932 176.870 0.138 0.000 1.018 157 L CA -0.962 53.868 54.840 -0.016 0.000 0.811 157 L CB 1.378 43.238 42.059 -0.333 0.000 1.271 157 L HN 0.741 nan 8.230 nan 0.000 0.443 158 G N 2.742 111.623 108.800 0.135 0.000 3.401 158 G HA2 0.418 4.378 3.960 0.000 0.000 0.251 158 G HA3 0.418 4.378 3.960 0.000 0.000 0.251 158 G C -0.145 174.883 174.900 0.214 0.000 0.960 158 G CA 0.072 45.316 45.100 0.240 0.000 1.900 158 G HN 0.342 nan 8.290 nan 0.000 0.645 159 I N 1.011 121.639 120.570 0.097 0.000 2.571 159 I HA 0.447 4.617 4.170 0.000 0.000 0.289 159 I C -0.262 175.885 176.117 0.050 0.000 1.115 159 I CA -0.640 60.708 61.300 0.079 0.000 1.045 159 I CB 2.664 40.654 38.000 -0.017 0.000 1.238 159 I HN 0.222 nan 8.210 nan 0.000 0.424 160 T N 0.149 114.741 114.554 0.064 0.000 2.843 160 T HA 0.395 4.745 4.350 0.000 0.000 0.302 160 T C -0.952 173.564 174.700 -0.306 0.000 1.232 160 T CA -0.739 61.310 62.100 -0.086 0.000 1.009 160 T CB 2.164 70.870 68.868 -0.269 0.000 1.254 160 T HN 0.616 nan 8.240 nan 0.000 0.504 161 D N -0.477 119.504 120.400 -0.698 0.000 2.772 161 D HA 0.187 4.827 4.640 0.000 0.000 0.272 161 D C 0.642 176.701 176.300 -0.401 0.000 1.314 161 D CA -0.467 53.077 54.000 -0.760 0.000 0.835 161 D CB 0.183 40.144 40.800 -1.399 0.000 1.080 161 D HN 0.760 nan 8.370 nan 0.000 0.482 162 E N -0.049 119.995 120.200 -0.260 0.000 2.106 162 E HA -0.097 4.253 4.350 0.000 0.000 0.192 162 E C 1.852 178.383 176.600 -0.116 0.000 0.984 162 E CA 0.886 57.192 56.400 -0.156 0.000 0.806 162 E CB 0.333 29.974 29.700 -0.098 0.000 0.750 162 E HN 0.141 nan 8.360 nan 0.000 0.458 163 V N 0.574 120.425 119.914 -0.106 0.000 2.358 163 V HA -0.105 4.015 4.120 0.000 0.000 0.246 163 V C 0.884 176.930 176.094 -0.080 0.000 1.047 163 V CA 1.342 63.599 62.300 -0.072 0.000 1.035 163 V CB -0.023 31.770 31.823 -0.050 0.000 0.658 163 V HN 0.157 nan 8.190 nan 0.000 0.452 164 T N 0.071 114.559 114.554 -0.110 0.000 3.050 164 T HA 0.287 4.637 4.350 0.000 0.000 0.310 164 T C -0.735 173.877 174.700 -0.147 0.000 0.978 164 T CA -0.492 61.547 62.100 -0.101 0.000 1.013 164 T CB 1.820 70.644 68.868 -0.073 0.000 1.000 164 T HN 0.266 nan 8.240 nan 0.000 0.447 165 E N 1.786 121.904 120.200 -0.135 0.000 2.608 165 E HA 0.303 4.653 4.350 0.000 0.000 0.259 165 E C 1.441 177.956 176.600 -0.141 0.000 0.951 165 E CA 1.913 58.220 56.400 -0.156 0.000 0.945 165 E CB -0.320 29.319 29.700 -0.102 0.000 0.916 165 E HN 0.956 nan 8.360 nan 0.000 0.477 166 G N 4.063 112.754 108.800 -0.182 0.000 2.241 166 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 166 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 166 G C -0.028 174.843 174.900 -0.047 0.000 0.998 166 G CA 0.233 45.287 45.100 -0.078 0.000 0.621 166 G HN 0.519 nan 8.290 nan 0.000 0.519 167 Q N 0.531 120.248 119.800 -0.139 0.000 2.509 167 Q HA 0.535 4.875 4.340 0.000 0.000 0.230 167 Q C -0.549 175.370 176.000 -0.133 0.000 1.089 167 Q CA -0.454 55.309 55.803 -0.066 0.000 0.901 167 Q CB 0.084 28.787 28.738 -0.058 0.000 1.208 167 Q HN 0.351 nan 8.270 nan 0.000 0.529 168 F N 3.016 122.977 119.950 0.018 0.000 2.472 168 F HA 0.211 4.738 4.527 0.000 0.000 0.364 168 F C 0.690 176.465 175.800 -0.041 0.000 1.090 168 F CA 0.353 58.374 58.000 0.035 0.000 1.188 168 F CB 0.504 39.614 39.000 0.184 0.000 1.105 168 F HN 0.204 nan 8.300 nan 0.000 0.536 169 M N 3.384 123.002 119.600 0.031 0.000 2.662 169 M HA 0.341 4.821 4.480 0.000 0.000 0.310 169 M C -0.861 175.426 176.300 -0.021 0.000 1.204 169 M CA -1.031 54.247 55.300 -0.038 0.000 0.891 169 M CB 1.591 34.192 32.600 0.002 0.000 1.732 169 M HN 0.314 nan 8.290 nan 0.000 0.467 170 Y N 0.195 120.564 120.300 0.116 0.000 2.397 170 Y HA 0.133 4.683 4.550 0.000 0.000 0.335 170 Y C 1.689 177.639 175.900 0.083 0.000 1.213 170 Y CA -0.260 57.900 58.100 0.100 0.000 1.391 170 Y CB 0.264 38.777 38.460 0.089 0.000 1.293 170 Y HN 0.516 nan 8.280 nan 0.000 0.557 171 V N -1.325 118.748 119.914 0.265 0.000 2.759 171 V HA -0.181 3.939 4.120 0.000 0.000 0.256 171 V C 1.305 177.477 176.094 0.129 0.000 1.080 171 V CA 1.981 64.390 62.300 0.182 0.000 1.101 171 V CB -1.450 30.487 31.823 0.191 0.000 0.698 171 V HN 0.934 nan 8.190 nan 0.000 0.477 172 T N -2.211 112.427 114.554 0.141 0.000 3.129 172 T HA 0.503 4.853 4.350 0.000 0.000 0.251 172 T C 1.035 175.797 174.700 0.103 0.000 1.117 172 T CA 0.495 62.643 62.100 0.079 0.000 1.034 172 T CB -0.432 68.448 68.868 0.020 0.000 0.968 172 T HN 1.842 nan 8.240 nan 0.000 0.526 173 G N -0.493 108.403 108.800 0.160 0.000 2.788 173 G HA2 0.450 4.411 3.960 0.000 0.000 0.686 173 G HA3 0.450 4.411 3.960 0.000 0.000 0.686 173 G C 0.005 175.039 174.900 0.224 0.000 1.147 173 G CA -0.609 44.580 45.100 0.148 0.000 0.755 173 G HN 1.883 nan 8.290 nan 0.000 0.634 174 G N 0.462 109.372 108.800 0.184 0.000 2.650 174 G HA2 0.335 4.295 3.960 0.000 0.000 0.686 174 G HA3 0.335 4.295 3.960 0.000 0.000 0.686 174 G C -0.169 174.831 174.900 0.168 0.000 1.205 174 G CA 0.093 45.321 45.100 0.212 0.000 0.781 174 G HN 1.129 nan 8.290 nan 0.000 0.648 175 R N 0.010 120.572 120.500 0.103 0.000 2.582 175 R HA 0.462 4.802 4.340 0.000 0.000 0.271 175 R C 1.026 177.286 176.300 -0.066 0.000 1.078 175 R CA -0.675 55.426 56.100 0.002 0.000 1.127 175 R CB 0.555 30.883 30.300 0.047 0.000 1.038 175 R HN 0.507 nan 8.270 nan 0.000 0.500 176 L N 1.944 123.039 121.223 -0.213 0.000 2.540 176 L HA -0.062 4.278 4.340 0.000 0.000 0.276 176 L C 1.659 178.610 176.870 0.135 0.000 1.212 176 L CA 0.336 55.066 54.840 -0.183 0.000 0.893 176 L CB 0.388 42.428 42.059 -0.032 0.000 1.138 176 L HN 0.894 nan 8.230 nan 0.000 0.491 177 T N -0.437 114.323 114.554 0.343 0.000 3.037 177 T HA 0.037 4.387 4.350 0.000 0.000 0.252 177 T C -0.066 174.801 174.700 0.277 0.000 1.073 177 T CA 0.105 62.376 62.100 0.284 0.000 1.091 177 T CB 0.072 69.118 68.868 0.297 0.000 0.935 177 T HN 0.461 nan 8.240 nan 0.000 0.488 178 Y N 1.944 122.346 120.300 0.171 0.000 2.504 178 Y HA 0.591 5.141 4.550 0.000 0.000 0.344 178 Y C -1.177 174.692 175.900 -0.051 0.000 1.023 178 Y CA -1.090 57.043 58.100 0.056 0.000 1.020 178 Y CB 2.038 40.551 38.460 0.089 0.000 1.282 178 Y HN 0.257 nan 8.280 nan 0.000 0.454 179 S N 3.254 118.207 115.700 -1.245 0.000 2.607 179 S HA 0.525 4.995 4.470 0.000 0.000 0.273 179 S C -1.532 171.816 174.600 -2.086 0.000 1.148 179 S CA -0.914 56.214 58.200 -1.786 0.000 0.833 179 S CB 1.894 64.550 63.200 -0.906 0.000 1.130 179 S HN 0.716 nan 8.310 nan 0.000 0.470 180 N N -0.076 117.060 118.700 -2.607 0.000 2.620 180 N HA 0.286 5.026 4.740 0.000 0.000 0.277 180 N C -1.858 172.977 175.510 -1.126 0.000 1.726 180 N CA -0.404 51.702 53.050 -1.574 0.000 0.840 180 N CB 0.140 37.835 38.487 -1.319 0.000 1.379 180 N HN 0.726 nan 8.380 nan 0.000 0.506 181 W N 1.910 122.820 121.300 -0.650 0.000 2.193 181 W HA 0.189 4.849 4.660 0.000 0.000 0.338 181 W C 1.262 177.678 176.519 -0.172 0.000 1.310 181 W CA -0.448 56.739 57.345 -0.264 0.000 1.243 181 W CB 0.632 29.967 29.460 -0.209 0.000 1.165 181 W HN 0.005 nan 8.180 nan 0.000 0.566 182 K N 3.564 124.099 120.400 0.225 0.000 2.219 182 K HA 0.054 4.374 4.320 0.000 0.000 0.258 182 K C 0.363 177.012 176.600 0.081 0.000 1.008 182 K CA -0.580 55.772 56.287 0.108 0.000 0.928 182 K CB 0.493 33.059 32.500 0.111 0.000 0.983 182 K HN 0.422 nan 8.250 nan 0.000 0.484 183 K N 2.088 122.508 120.400 0.033 0.000 2.511 183 K HA -0.153 4.167 4.320 0.000 0.000 0.280 183 K C -0.706 175.894 176.600 0.000 0.000 1.008 183 K CA 0.930 57.223 56.287 0.009 0.000 1.050 183 K CB 0.151 32.651 32.500 0.000 0.000 0.889 183 K HN 0.715 nan 8.250 nan 0.000 0.484 184 D N 1.439 121.825 120.400 -0.025 0.000 3.090 184 D HA -0.143 4.498 4.640 0.000 0.000 0.215 184 D C -0.784 175.473 176.300 -0.072 0.000 1.140 184 D CA 1.197 55.172 54.000 -0.043 0.000 0.937 184 D CB -0.444 40.344 40.800 -0.021 0.000 1.108 184 D HN 0.590 nan 8.370 nan 0.000 0.420 185 E N 0.133 120.276 120.200 -0.094 0.000 2.244 185 E HA 0.473 4.823 4.350 0.000 0.000 0.266 185 E C -2.247 174.004 176.600 -0.582 0.000 0.914 185 E CA -1.641 54.646 56.400 -0.189 0.000 0.794 185 E CB 1.708 31.433 29.700 0.041 0.000 1.210 185 E HN 0.024 nan 8.360 nan 0.000 0.414 186 P HA 0.165 nan 4.420 nan 0.000 0.285 186 P C -0.039 177.093 177.300 -0.280 0.000 1.259 186 P CA -0.288 62.386 63.100 -0.709 0.000 0.794 186 P CB 0.771 31.788 31.700 -1.139 0.000 0.940 187 N N 0.875 119.512 118.700 -0.104 0.000 2.184 187 N HA -0.021 4.719 4.740 0.000 0.000 0.206 187 N C 0.140 175.664 175.510 0.024 0.000 1.151 187 N CA -0.101 52.935 53.050 -0.024 0.000 0.878 187 N CB -0.734 37.769 38.487 0.026 0.000 1.014 187 N HN 0.308 nan 8.380 nan 0.000 0.512 188 D N 0.736 121.169 120.400 0.054 0.000 2.686 188 D HA -0.275 4.365 4.640 0.000 0.000 0.235 188 D C -0.661 175.668 176.300 0.047 0.000 1.160 188 D CA 0.545 54.579 54.000 0.056 0.000 0.645 188 D CB -1.714 39.094 40.800 0.013 0.000 1.039 188 D HN 0.484 nan 8.370 nan 0.000 0.423 189 H N -0.076 119.001 119.070 0.011 0.000 3.094 189 H HA 0.280 4.836 4.556 0.000 0.000 0.320 189 H C 1.696 177.030 175.328 0.009 0.000 1.000 189 H CA 2.025 58.078 56.048 0.007 0.000 1.413 189 H CB 0.179 29.948 29.762 0.011 0.000 1.405 189 H HN 0.544 nan 8.280 nan 0.000 0.586 190 G N 3.492 111.919 108.800 -0.620 0.000 2.660 190 G HA2 -0.438 3.522 3.960 0.000 0.000 0.321 190 G HA3 -0.438 3.522 3.960 0.000 0.000 0.321 190 G C 1.339 176.173 174.900 -0.110 0.000 1.246 190 G CA 1.682 46.597 45.100 -0.307 0.000 1.000 190 G HN 0.857 nan 8.290 nan 0.000 0.550 191 S N 0.669 116.351 115.700 -0.031 0.000 2.469 191 S HA 0.379 4.849 4.470 0.000 0.000 0.238 191 S C 1.558 176.155 174.600 -0.005 0.000 0.998 191 S CA 1.311 59.504 58.200 -0.011 0.000 0.957 191 S CB -0.358 62.849 63.200 0.012 0.000 0.764 191 S HN 2.735 nan 8.310 nan 0.000 0.514 192 G N -0.057 108.747 108.800 0.007 0.000 2.453 192 G HA2 0.247 4.207 3.960 0.000 0.000 0.665 192 G HA3 0.247 4.207 3.960 0.000 0.000 0.665 192 G C -1.659 173.270 174.900 0.048 0.000 1.411 192 G CA -1.066 44.042 45.100 0.014 0.000 0.889 192 G HN 0.228 nan 8.290 nan 0.000 0.651 193 E N 0.738 120.973 120.200 0.059 0.000 2.343 193 E HA 0.382 4.732 4.350 0.000 0.000 0.260 193 E C -0.934 175.722 176.600 0.094 0.000 0.908 193 E CA -0.747 55.710 56.400 0.095 0.000 0.814 193 E CB 1.857 31.639 29.700 0.136 0.000 1.302 193 E HN 0.341 nan 8.360 nan 0.000 0.408 194 D N 0.959 121.382 120.400 0.038 0.000 2.433 194 D HA 0.127 4.767 4.640 0.000 0.000 0.211 194 D C -0.080 176.202 176.300 -0.030 0.000 1.114 194 D CA 0.190 54.164 54.000 -0.043 0.000 0.837 194 D CB 0.447 41.171 40.800 -0.127 0.000 0.984 194 D HN 0.241 nan 8.370 nan 0.000 0.505 195 c N 0.036 118.651 118.600 0.025 0.000 2.505 195 c HA 0.726 5.296 4.570 0.000 0.000 0.358 195 c C 0.011 174.204 174.090 0.171 0.000 1.226 195 c CA -0.669 55.614 56.329 -0.076 0.000 1.900 195 c CB 2.146 44.490 42.510 -0.277 0.000 2.306 195 c HN -0.092 nan 8.230 nan 0.000 0.512 196 V N 1.574 121.549 119.914 0.102 0.000 2.588 196 V HA 0.613 4.733 4.120 0.000 0.000 0.304 196 V C -0.199 175.889 176.094 -0.011 0.000 1.042 196 V CA -0.216 62.110 62.300 0.043 0.000 0.877 196 V CB 1.950 33.658 31.823 -0.192 0.000 0.996 196 V HN 1.030 nan 8.190 nan 0.000 0.425 197 T N 4.470 118.984 114.554 -0.066 0.000 2.912 197 T HA 0.639 4.989 4.350 0.000 0.000 0.288 197 T C -0.438 174.150 174.700 -0.188 0.000 1.030 197 T CA -0.367 61.651 62.100 -0.138 0.000 1.020 197 T CB 2.282 71.068 68.868 -0.136 0.000 1.056 197 T HN 0.629 nan 8.240 nan 0.000 0.480 198 I N 3.793 124.248 120.570 -0.191 0.000 2.330 198 I HA 0.418 4.588 4.170 0.000 0.000 0.286 198 I C 0.452 176.543 176.117 -0.043 0.000 1.025 198 I CA -0.942 60.290 61.300 -0.113 0.000 1.197 198 I CB 0.267 38.182 38.000 -0.142 0.000 1.358 198 I HN 0.590 nan 8.210 nan 0.000 0.467 199 V N 3.411 123.330 119.914 0.009 0.000 3.681 199 V HA 0.090 4.210 4.120 0.000 0.000 0.298 199 V C 0.515 176.613 176.094 0.005 0.000 1.097 199 V CA 0.083 62.385 62.300 0.003 0.000 1.125 199 V CB 0.242 32.080 31.823 0.024 0.000 1.140 199 V HN 0.746 nan 8.190 nan 0.000 0.476 200 D N 1.518 121.919 120.400 0.001 0.000 2.395 200 D HA 0.085 4.725 4.640 0.000 0.000 0.250 200 D C 0.921 177.227 176.300 0.011 0.000 1.203 200 D CA 0.990 54.992 54.000 0.003 0.000 0.872 200 D CB -0.576 40.222 40.800 -0.002 0.000 0.941 200 D HN 0.841 nan 8.370 nan 0.000 0.504 201 N N -2.057 116.656 118.700 0.021 0.000 2.039 201 N HA 0.071 4.811 4.740 0.000 0.000 0.228 201 N C 1.239 176.770 175.510 0.035 0.000 1.369 201 N CA 0.321 53.385 53.050 0.023 0.000 0.806 201 N CB 0.700 39.198 38.487 0.018 0.000 1.190 201 N HN 0.125 nan 8.380 nan 0.000 0.506 202 G N 1.440 110.272 108.800 0.054 0.000 2.320 202 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 202 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 202 G C -0.031 174.949 174.900 0.134 0.000 1.033 202 G CA 0.404 45.557 45.100 0.088 0.000 0.620 202 G HN 0.253 nan 8.290 nan 0.000 0.517 203 L N 0.073 121.351 121.223 0.091 0.000 2.464 203 L HA 0.466 4.807 4.340 0.000 0.000 0.264 203 L C 0.706 177.730 176.870 0.257 0.000 1.199 203 L CA -0.659 54.228 54.840 0.079 0.000 0.818 203 L CB 0.247 42.334 42.059 0.045 0.000 1.102 203 L HN 0.199 nan 8.230 nan 0.000 0.473 204 W N 1.032 122.259 121.300 -0.122 0.000 2.516 204 W HA 0.437 5.097 4.660 0.000 0.000 0.343 204 W C -0.085 176.496 176.519 0.105 0.000 1.094 204 W CA -0.862 56.382 57.345 -0.167 0.000 1.250 204 W CB 0.684 29.746 29.460 -0.664 0.000 1.308 204 W HN 0.311 nan 8.180 nan 0.000 0.588 205 N N 1.567 120.485 118.700 0.364 0.000 2.369 205 N HA 0.132 4.872 4.740 0.000 0.000 0.287 205 N C -1.585 174.125 175.510 0.334 0.000 1.067 205 N CA -0.492 52.766 53.050 0.345 0.000 0.888 205 N CB 1.303 39.889 38.487 0.165 0.000 1.616 205 N HN 0.355 nan 8.380 nan 0.000 0.482 206 D N 2.812 123.411 120.400 0.332 0.000 2.302 206 D HA 0.407 5.048 4.640 0.000 0.000 0.248 206 D C 0.466 176.879 176.300 0.188 0.000 1.094 206 D CA -0.169 53.995 54.000 0.274 0.000 0.897 206 D CB 1.041 41.988 40.800 0.245 0.000 1.200 206 D HN 0.605 nan 8.370 nan 0.000 0.429 207 I N -2.667 118.016 120.570 0.189 0.000 3.264 207 I HA 0.458 4.628 4.170 0.000 0.000 0.315 207 I C -0.209 176.013 176.117 0.175 0.000 1.154 207 I CA -1.342 60.052 61.300 0.157 0.000 0.962 207 I CB 1.934 40.008 38.000 0.123 0.000 1.265 207 I HN 0.282 nan 8.210 nan 0.000 0.463 208 S N 0.604 116.398 115.700 0.156 0.000 2.549 208 S HA 0.112 4.582 4.470 0.000 0.000 0.286 208 S C 0.879 175.608 174.600 0.214 0.000 1.314 208 S CA -0.525 57.761 58.200 0.143 0.000 1.062 208 S CB 0.425 63.696 63.200 0.119 0.000 0.865 208 S HN 0.700 nan 8.310 nan 0.000 0.498 209 c N 4.146 122.812 118.600 0.109 0.000 2.456 209 c HA 0.044 4.614 4.570 0.000 0.000 0.279 209 c C 2.415 176.591 174.090 0.143 0.000 1.427 209 c CA 0.079 56.425 56.329 0.028 0.000 1.778 209 c CB -1.404 41.055 42.510 -0.085 0.000 1.842 209 c HN 0.866 nan 8.230 nan 0.000 0.531 210 Q N 0.764 120.657 119.800 0.156 0.000 2.389 210 Q HA 0.092 4.432 4.340 0.000 0.000 0.204 210 Q C 0.838 176.954 176.000 0.194 0.000 0.944 210 Q CA 0.665 56.556 55.803 0.147 0.000 0.908 210 Q CB -0.001 28.793 28.738 0.093 0.000 1.002 210 Q HN 0.610 nan 8.270 nan 0.000 0.493 211 K N 0.858 121.409 120.400 0.252 0.000 2.319 211 K HA 0.122 4.442 4.320 0.000 0.000 0.265 211 K C -0.410 176.336 176.600 0.243 0.000 1.000 211 K CA 0.102 56.503 56.287 0.191 0.000 0.943 211 K CB 0.511 33.086 32.500 0.126 0.000 0.950 211 K HN -0.090 nan 8.250 nan 0.000 0.485 212 K N 3.095 123.564 120.400 0.116 0.000 2.267 212 K HA 0.178 4.498 4.320 0.000 0.000 0.282 212 K C -0.362 176.216 176.600 -0.038 0.000 1.078 212 K CA -0.435 55.914 56.287 0.104 0.000 0.903 212 K CB 0.787 33.330 32.500 0.072 0.000 1.111 212 K HN 0.218 nan 8.250 nan 0.000 0.475 213 K N 1.320 121.647 120.400 -0.123 0.000 2.350 213 K HA 0.321 4.641 4.320 0.000 0.000 0.241 213 K C -0.281 176.257 176.600 -0.103 0.000 0.994 213 K CA -0.824 55.266 56.287 -0.329 0.000 0.839 213 K CB 1.672 33.573 32.500 -0.999 0.000 1.244 213 K HN 0.364 nan 8.250 nan 0.000 0.443 214 T N 1.526 116.024 114.554 -0.093 0.000 2.902 214 T HA 0.151 4.501 4.350 0.000 0.000 0.301 214 T C 0.125 174.840 174.700 0.026 0.000 1.012 214 T CA -0.048 62.043 62.100 -0.014 0.000 1.151 214 T CB 0.239 69.099 68.868 -0.014 0.000 0.946 214 T HN 0.519 nan 8.240 nan 0.000 0.542 215 A N 3.906 126.751 122.820 0.042 0.000 2.347 215 A HA 0.535 4.855 4.320 0.000 0.000 0.287 215 A C -0.141 177.447 177.584 0.008 0.000 1.199 215 A CA -0.537 51.531 52.037 0.051 0.000 0.851 215 A CB 0.143 19.166 19.000 0.038 0.000 1.118 215 A HN 0.693 nan 8.150 nan 0.000 0.525 216 V N 3.247 123.171 119.914 0.017 0.000 2.443 216 V HA 0.262 4.382 4.120 0.000 0.000 0.293 216 V C -0.167 175.930 176.094 0.005 0.000 1.021 216 V CA -0.690 61.614 62.300 0.007 0.000 0.848 216 V CB 0.977 32.790 31.823 -0.017 0.000 0.998 216 V HN 1.012 nan 8.190 nan 0.000 0.424 217 c N 3.558 122.155 118.600 -0.006 0.000 2.365 217 c HA 0.683 5.253 4.570 0.000 0.000 0.349 217 c C 0.307 174.247 174.090 -0.249 0.000 1.191 217 c CA -0.547 55.682 56.329 -0.166 0.000 2.114 217 c CB 1.127 43.501 42.510 -0.227 0.000 2.367 217 c HN 0.959 nan 8.230 nan 0.000 0.530 218 E N 0.544 120.432 120.200 -0.520 0.000 2.212 218 E HA 0.669 5.019 4.350 0.000 0.000 0.268 218 E C -1.813 174.144 176.600 -1.071 0.000 0.902 218 E CA -0.313 55.771 56.400 -0.527 0.000 0.779 218 E CB 1.000 30.617 29.700 -0.139 0.000 1.172 218 E HN 0.555 nan 8.360 nan 0.000 0.409 219 F N 2.855 122.459 119.950 -0.577 0.000 2.563 219 F HA 0.427 4.954 4.527 0.001 0.000 0.316 219 F C -2.113 173.510 175.800 -0.295 0.000 1.076 219 F CA -2.310 55.394 58.000 -0.492 0.000 0.921 219 F CB 1.640 40.148 39.000 -0.820 0.000 1.209 219 F HN 0.351 nan 8.300 nan 0.000 0.462 220 P HA 0.100 nan 4.420 nan 0.000 0.267 220 P C -0.558 176.809 177.300 0.111 0.000 1.201 220 P CA 0.014 63.139 63.100 0.041 0.000 0.775 220 P CB 0.460 32.192 31.700 0.054 0.000 0.854 221 A N 0.000 122.855 122.820 0.058 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.076 52.037 0.065 0.000 0.836 221 A CB 0.000 19.015 19.000 0.026 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486