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 1kwx_1_C DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 1.453 122.022 120.570 -0.002 0.000 2.132 74 I HA -0.342 3.828 4.170 0.000 0.000 0.238 74 I C 2.245 178.361 176.117 -0.002 0.000 1.012 74 I CA 2.836 64.135 61.300 -0.002 0.000 1.288 74 I CB -1.735 36.264 38.000 -0.002 0.000 0.997 74 I HN 0.631 nan 8.210 nan 0.000 0.402 75 E N 0.206 120.405 120.200 -0.002 0.000 2.110 75 E HA -0.139 4.211 4.350 0.000 0.000 0.193 75 E C 2.300 178.899 176.600 -0.002 0.000 0.988 75 E CA 1.043 57.442 56.400 -0.002 0.000 0.804 75 E CB -0.225 29.474 29.700 -0.002 0.000 0.745 75 E HN 0.325 nan 8.360 nan 0.000 0.458 76 V N 1.216 121.129 119.914 -0.002 0.000 2.295 76 V HA -0.280 3.840 4.120 0.000 0.000 0.246 76 V C 1.924 178.016 176.094 -0.003 0.000 1.049 76 V CA 1.872 64.171 62.300 -0.003 0.000 1.024 76 V CB -0.373 31.448 31.823 -0.002 0.000 0.648 76 V HN 0.221 nan 8.190 nan 0.000 0.447 77 K N -0.414 119.984 120.400 -0.003 0.000 2.097 77 K HA -0.155 4.165 4.320 0.000 0.000 0.206 77 K C 2.069 178.667 176.600 -0.003 0.000 1.049 77 K CA 1.154 57.440 56.287 -0.003 0.000 0.933 77 K CB -0.312 32.187 32.500 -0.002 0.000 0.717 77 K HN 0.226 nan 8.250 nan 0.000 0.442 78 L N 1.028 122.250 121.223 -0.003 0.000 2.056 78 L HA -0.103 4.237 4.340 0.000 0.000 0.207 78 L C 2.273 179.141 176.870 -0.003 0.000 1.078 78 L CA 1.593 56.431 54.840 -0.003 0.000 0.749 78 L CB -0.589 41.468 42.059 -0.003 0.000 0.901 78 L HN 0.130 nan 8.230 nan 0.000 0.433 79 A N -0.755 122.063 122.820 -0.003 0.000 1.933 79 A HA -0.257 4.063 4.320 0.000 0.000 0.218 79 A C 2.145 179.726 177.584 -0.004 0.000 1.175 79 A CA 1.836 53.871 52.037 -0.004 0.000 0.628 79 A CB -0.894 18.104 19.000 -0.004 0.000 0.814 79 A HN 0.589 nan 8.150 nan 0.000 0.444 80 N N -0.437 118.261 118.700 -0.004 0.000 2.106 80 N HA -0.112 4.628 4.740 0.000 0.000 0.188 80 N C 1.723 177.230 175.510 -0.005 0.000 1.029 80 N CA 1.998 55.045 53.050 -0.004 0.000 0.848 80 N CB -0.342 38.142 38.487 -0.004 0.000 1.007 80 N HN 0.473 nan 8.380 nan 0.000 0.423 81 M N 0.015 119.612 119.600 -0.004 0.000 2.279 81 M HA -0.121 4.359 4.480 0.000 0.000 0.264 81 M C 1.990 178.287 176.300 -0.005 0.000 1.062 81 M CA 1.169 56.466 55.300 -0.005 0.000 1.099 81 M CB -0.200 32.398 32.600 -0.004 0.000 1.394 81 M HN 0.348 nan 8.290 nan 0.000 0.426 82 E N 0.580 120.777 120.200 -0.005 0.000 2.106 82 E HA -0.155 4.196 4.350 0.000 0.000 0.192 82 E C 1.909 178.505 176.600 -0.006 0.000 0.984 82 E CA 1.214 57.610 56.400 -0.005 0.000 0.806 82 E CB 0.092 29.789 29.700 -0.005 0.000 0.750 82 E HN 0.475 nan 8.360 nan 0.000 0.458 83 A N 1.082 123.898 122.820 -0.006 0.000 1.929 83 A HA -0.130 4.190 4.320 0.000 0.000 0.216 83 A C 1.970 179.549 177.584 -0.008 0.000 1.176 83 A CA 1.055 53.088 52.037 -0.007 0.000 0.628 83 A CB -0.302 18.694 19.000 -0.007 0.000 0.816 83 A HN 0.199 nan 8.150 nan 0.000 0.444 84 E N 0.156 120.351 120.200 -0.007 0.000 2.077 84 E HA -0.152 4.198 4.350 0.000 0.000 0.193 84 E C 1.962 178.557 176.600 -0.009 0.000 0.989 84 E CA 1.131 57.526 56.400 -0.008 0.000 0.800 84 E CB -0.367 29.329 29.700 -0.007 0.000 0.746 84 E HN 0.730 nan 8.360 nan 0.000 0.452 85 I N 1.710 122.275 120.570 -0.008 0.000 2.252 85 I HA -0.248 3.922 4.170 0.000 0.000 0.245 85 I C 2.001 178.111 176.117 -0.011 0.000 1.102 85 I CA 0.778 62.073 61.300 -0.009 0.000 1.385 85 I CB -0.291 37.705 38.000 -0.008 0.000 1.064 85 I HN 0.023 nan 8.210 nan 0.000 0.414 86 N N 0.315 119.009 118.700 -0.011 0.000 2.244 86 N HA -0.124 4.616 4.740 0.000 0.000 0.183 86 N C 1.829 177.330 175.510 -0.014 0.000 1.016 86 N CA 1.582 54.624 53.050 -0.012 0.000 0.866 86 N CB -0.426 38.055 38.487 -0.011 0.000 0.980 86 N HN 0.320 nan 8.380 nan 0.000 0.430 87 T N 1.788 116.334 114.554 -0.014 0.000 2.777 87 T HA 0.027 4.377 4.350 0.000 0.000 0.266 87 T C 2.147 176.837 174.700 -0.018 0.000 1.040 87 T CA 0.537 62.628 62.100 -0.015 0.000 1.141 87 T CB -0.143 68.717 68.868 -0.013 0.000 0.868 87 T HN 0.135 nan 8.240 nan 0.000 0.444 88 L N 0.394 121.607 121.223 -0.016 0.000 2.141 88 L HA -0.072 4.268 4.340 0.000 0.000 0.209 88 L C 2.621 179.477 176.870 -0.023 0.000 1.094 88 L CA 1.265 56.094 54.840 -0.019 0.000 0.763 88 L CB -0.362 41.688 42.059 -0.015 0.000 0.908 88 L HN 0.229 nan 8.230 nan 0.000 0.437 89 K N -0.579 119.809 120.400 -0.021 0.000 2.057 89 K HA -0.113 4.207 4.320 0.000 0.000 0.207 89 K C 2.270 178.853 176.600 -0.029 0.000 1.049 89 K CA 1.559 57.832 56.287 -0.024 0.000 0.931 89 K CB -0.123 32.366 32.500 -0.019 0.000 0.714 89 K HN 0.172 nan 8.250 nan 0.000 0.440 90 S N 1.259 116.943 115.700 -0.027 0.000 2.368 90 S HA -0.104 4.366 4.470 0.000 0.000 0.224 90 S C 1.739 176.317 174.600 -0.037 0.000 1.029 90 S CA 1.192 59.374 58.200 -0.030 0.000 0.988 90 S CB -0.064 63.120 63.200 -0.026 0.000 0.838 90 S HN 0.269 nan 8.310 nan 0.000 0.462 91 K N 0.653 121.032 120.400 -0.035 0.000 2.057 91 K HA -0.049 4.271 4.320 0.000 0.000 0.207 91 K C 2.105 178.672 176.600 -0.055 0.000 1.049 91 K CA 0.999 57.262 56.287 -0.040 0.000 0.931 91 K CB -0.387 32.094 32.500 -0.031 0.000 0.714 91 K HN 0.184 nan 8.250 nan 0.000 0.440 92 L N 1.994 123.183 121.223 -0.056 0.000 2.093 92 L HA -0.156 4.184 4.340 0.000 0.000 0.208 92 L C 2.266 179.080 176.870 -0.093 0.000 1.085 92 L CA 1.749 56.542 54.840 -0.077 0.000 0.755 92 L CB -0.460 41.562 42.059 -0.061 0.000 0.904 92 L HN 0.200 nan 8.230 nan 0.000 0.435 93 E N -0.777 119.381 120.200 -0.069 0.000 2.077 93 E HA -0.275 4.075 4.350 0.000 0.000 0.193 93 E C 2.189 178.741 176.600 -0.080 0.000 0.989 93 E CA 1.547 57.907 56.400 -0.067 0.000 0.800 93 E CB -0.253 29.418 29.700 -0.047 0.000 0.746 93 E HN 0.455 nan 8.360 nan 0.000 0.452 94 L N 0.973 122.151 121.223 -0.076 0.000 2.017 94 L HA -0.125 4.215 4.340 0.000 0.000 0.208 94 L C 2.318 179.130 176.870 -0.097 0.000 1.073 94 L CA 2.177 56.972 54.840 -0.076 0.000 0.745 94 L CB -0.842 41.181 42.059 -0.060 0.000 0.894 94 L HN 0.105 nan 8.230 nan 0.000 0.432 95 T N -0.196 114.280 114.554 -0.130 0.000 2.720 95 T HA -0.203 4.147 4.350 0.000 0.000 0.268 95 T C 1.718 176.186 174.700 -0.385 0.000 1.037 95 T CA 2.058 64.021 62.100 -0.229 0.000 1.144 95 T CB -0.538 68.173 68.868 -0.262 0.000 0.864 95 T HN 0.511 nan 8.240 nan 0.000 0.444 96 N N 0.350 118.876 118.700 -0.290 0.000 2.120 96 N HA -0.071 4.669 4.740 0.000 0.000 0.188 96 N C 1.997 177.434 175.510 -0.121 0.000 1.024 96 N CA 0.877 53.788 53.050 -0.233 0.000 0.852 96 N CB -0.024 38.377 38.487 -0.145 0.000 1.003 96 N HN 0.379 nan 8.380 nan 0.000 0.424 97 K N 0.566 120.910 120.400 -0.092 0.000 2.057 97 K HA -0.133 4.187 4.320 0.000 0.000 0.207 97 K C 1.951 178.545 176.600 -0.010 0.000 1.049 97 K CA 0.824 57.074 56.287 -0.061 0.000 0.931 97 K CB -0.199 32.258 32.500 -0.072 0.000 0.714 97 K HN 0.095 nan 8.250 nan 0.000 0.440 98 L N 0.962 122.193 121.223 0.014 0.000 2.056 98 L HA -0.160 4.180 4.340 0.000 0.000 0.207 98 L C 1.941 178.955 176.870 0.239 0.000 1.078 98 L CA 1.837 56.749 54.840 0.121 0.000 0.749 98 L CB -0.542 41.592 42.059 0.125 0.000 0.901 98 L HN 0.258 nan 8.230 nan 0.000 0.433 99 H N -1.053 118.012 119.070 -0.007 0.000 2.357 99 H HA -0.042 4.513 4.556 -0.000 0.000 0.301 99 H C 2.125 177.402 175.328 -0.085 0.000 1.082 99 H CA 0.694 56.726 56.048 -0.026 0.000 1.342 99 H CB 0.067 29.808 29.762 -0.035 0.000 1.389 99 H HN 0.533 nan 8.280 nan 0.000 0.511 100 A N 1.483 124.288 122.820 -0.025 0.000 1.883 100 A HA -0.218 4.102 4.320 0.000 0.000 0.217 100 A C 2.160 179.578 177.584 -0.278 0.000 1.186 100 A CA 1.444 53.267 52.037 -0.357 0.000 0.624 100 A CB -0.964 17.786 19.000 -0.417 0.000 0.822 100 A HN 0.405 nan 8.150 nan 0.000 0.444 101 F N 2.114 121.932 119.950 -0.220 0.000 2.065 101 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 101 F C 2.792 178.522 175.800 -0.118 0.000 1.112 101 F CA 2.243 60.150 58.000 -0.155 0.000 1.212 101 F CB -0.518 38.427 39.000 -0.092 0.000 0.975 101 F HN 0.318 nan 8.300 nan 0.000 0.476 102 S N -0.332 115.333 115.700 -0.059 0.000 2.474 102 S HA -0.185 4.285 4.470 0.000 0.000 0.235 102 S C 1.857 176.361 174.600 -0.160 0.000 0.997 102 S CA 1.183 59.290 58.200 -0.155 0.000 0.949 102 S CB -0.772 62.403 63.200 -0.042 0.000 0.766 102 S HN 0.539 nan 8.310 nan 0.000 0.517 103 M N 0.741 120.255 119.600 -0.143 0.000 2.618 103 M HA 0.229 4.709 4.480 0.000 0.000 0.240 103 M C 1.601 177.849 176.300 -0.087 0.000 1.123 103 M CA 0.656 55.911 55.300 -0.075 0.000 1.060 103 M CB 0.059 32.658 32.600 -0.001 0.000 1.535 103 M HN 0.662 nan 8.290 nan 0.000 0.507 104 G N 1.126 109.804 108.800 -0.203 0.000 2.176 104 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 104 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 104 G C 0.150 174.958 174.900 -0.154 0.000 0.986 104 G CA 0.025 45.029 45.100 -0.161 0.000 0.643 104 G HN 0.411 nan 8.290 nan 0.000 0.522 105 K N 1.671 121.887 120.400 -0.306 0.000 2.466 105 K HA 0.291 4.611 4.320 0.000 0.000 0.278 105 K C 0.579 177.111 176.600 -0.114 0.000 1.048 105 K CA 0.349 56.446 56.287 -0.317 0.000 1.088 105 K CB 0.350 32.434 32.500 -0.693 0.000 0.884 105 K HN 0.109 nan 8.250 nan 0.000 0.478 106 K N 2.911 123.292 120.400 -0.031 0.000 2.118 106 K HA 0.191 4.511 4.320 0.000 0.000 0.267 106 K C -0.311 176.300 176.600 0.019 0.000 0.991 106 K CA -0.517 55.775 56.287 0.008 0.000 0.916 106 K CB 1.420 33.934 32.500 0.023 0.000 1.041 106 K HN 0.642 nan 8.250 nan 0.000 0.455 107 S N 0.539 116.259 115.700 0.033 0.000 2.593 107 S HA 0.076 4.546 4.470 0.000 0.000 0.300 107 S C 1.183 175.795 174.600 0.020 0.000 1.267 107 S CA 0.944 59.159 58.200 0.026 0.000 1.065 107 S CB -0.173 63.044 63.200 0.027 0.000 0.807 107 S HN 0.820 nan 8.310 nan 0.000 0.499 108 G N 2.410 111.220 108.800 0.017 0.000 2.269 108 G HA2 -0.257 3.703 3.960 0.000 0.000 0.277 108 G HA3 -0.257 3.703 3.960 0.000 0.000 0.277 108 G C -0.113 174.799 174.900 0.020 0.000 1.008 108 G CA 0.369 45.479 45.100 0.017 0.000 0.774 108 G HN 0.512 nan 8.290 nan 0.000 0.511 109 K N 0.201 120.617 120.400 0.026 0.000 2.259 109 K HA 0.398 4.718 4.320 0.000 0.000 0.249 109 K C 0.615 177.234 176.600 0.031 0.000 0.942 109 K CA -0.814 55.489 56.287 0.026 0.000 0.816 109 K CB 1.820 34.341 32.500 0.034 0.000 1.155 109 K HN 0.553 nan 8.250 nan 0.000 0.428 110 K N 1.344 121.728 120.400 -0.026 0.000 2.258 110 K HA 0.371 4.691 4.320 0.000 0.000 0.264 110 K C -0.252 176.229 176.600 -0.199 0.000 1.007 110 K CA -0.336 55.892 56.287 -0.099 0.000 0.941 110 K CB 0.303 32.671 32.500 -0.219 0.000 0.966 110 K HN 0.483 nan 8.250 nan 0.000 0.480 111 F N -0.625 119.072 119.950 -0.422 0.000 2.577 111 F HA 0.657 5.184 4.527 0.000 0.000 0.318 111 F C -1.528 173.961 175.800 -0.519 0.000 1.065 111 F CA -1.501 56.236 58.000 -0.438 0.000 0.929 111 F CB 1.135 40.066 39.000 -0.114 0.000 1.237 111 F HN 0.295 nan 8.300 nan 0.000 0.468 112 F N 2.030 122.033 119.950 0.087 0.000 2.480 112 F HA 0.774 5.301 4.527 0.000 0.000 0.329 112 F C -0.499 175.345 175.800 0.072 0.000 1.091 112 F CA -1.236 56.750 58.000 -0.024 0.000 0.972 112 F CB 2.036 41.035 39.000 -0.001 0.000 1.150 112 F HN 0.419 nan 8.300 nan 0.000 0.467 113 V N 0.916 120.950 119.914 0.199 0.000 2.925 113 V HA 0.762 4.882 4.120 0.000 0.000 0.311 113 V C -0.556 175.583 176.094 0.075 0.000 1.104 113 V CA -0.681 61.721 62.300 0.171 0.000 0.954 113 V CB 2.232 34.189 31.823 0.225 0.000 1.022 113 V HN 0.840 nan 8.190 nan 0.000 0.427 114 T N 1.067 115.603 114.554 -0.030 0.000 2.900 114 T HA 0.386 4.736 4.350 0.000 0.000 0.303 114 T C 0.008 174.568 174.700 -0.235 0.000 1.142 114 T CA -0.339 61.676 62.100 -0.142 0.000 1.007 114 T CB 1.596 70.315 68.868 -0.248 0.000 1.156 114 T HN 0.886 nan 8.240 nan 0.000 0.490 115 N N 1.847 120.458 118.700 -0.148 0.000 2.230 115 N HA 0.088 4.828 4.740 0.000 0.000 0.202 115 N C 0.380 175.886 175.510 -0.005 0.000 1.119 115 N CA 0.021 53.034 53.050 -0.061 0.000 0.851 115 N CB -0.398 38.099 38.487 0.016 0.000 0.990 115 N HN 0.806 nan 8.380 nan 0.000 0.497 116 H N -1.237 117.859 119.070 0.043 0.000 3.080 116 H HA -0.172 4.384 4.556 -0.000 0.000 0.254 116 H C -0.540 174.804 175.328 0.027 0.000 1.179 116 H CA 1.187 57.254 56.048 0.032 0.000 1.144 116 H CB -1.661 28.116 29.762 0.025 0.000 1.261 116 H HN 0.646 nan 8.280 nan 0.000 0.333 117 E N 1.098 121.351 120.200 0.089 0.000 2.301 117 E HA 0.382 4.732 4.350 0.000 0.000 0.275 117 E C -0.020 176.617 176.600 0.062 0.000 1.030 117 E CA -0.561 55.881 56.400 0.070 0.000 0.852 117 E CB 0.909 30.642 29.700 0.054 0.000 1.060 117 E HN 0.233 nan 8.360 nan 0.000 0.401 118 R N 4.410 124.938 120.500 0.046 0.000 2.346 118 R HA 0.502 4.842 4.340 0.000 0.000 0.311 118 R C -0.161 176.171 176.300 0.053 0.000 0.983 118 R CA -0.299 55.820 56.100 0.032 0.000 0.880 118 R CB 1.285 31.566 30.300 -0.032 0.000 1.100 118 R HN 0.574 nan 8.270 nan 0.000 0.453 119 M N 0.145 119.816 119.600 0.118 0.000 2.773 119 M HA 0.569 5.049 4.480 0.000 0.000 0.270 119 M C -2.974 173.501 176.300 0.293 0.000 1.238 119 M CA -2.581 52.805 55.300 0.142 0.000 0.832 119 M CB 2.289 34.949 32.600 0.101 0.000 1.672 119 M HN 0.143 nan 8.290 nan 0.000 0.480 120 P HA 0.156 nan 4.420 nan 0.000 0.272 120 P C -0.020 177.341 177.300 0.102 0.000 1.223 120 P CA -0.294 62.965 63.100 0.264 0.000 0.784 120 P CB 0.321 32.102 31.700 0.135 0.000 0.923 121 F N 2.439 122.131 119.950 -0.431 0.000 2.091 121 F HA -0.284 4.243 4.527 0.000 0.000 0.299 121 F C 2.245 177.865 175.800 -0.301 0.000 1.103 121 F CA 2.650 60.200 58.000 -0.749 0.000 1.228 121 F CB -0.942 37.454 39.000 -1.007 0.000 0.984 121 F HN 0.316 nan 8.300 nan 0.000 0.477 122 S N -0.423 115.146 115.700 -0.218 0.000 2.383 122 S HA -0.235 4.235 4.470 0.000 0.000 0.229 122 S C 1.996 176.461 174.600 -0.225 0.000 1.030 122 S CA 1.373 59.431 58.200 -0.237 0.000 1.002 122 S CB -0.694 62.459 63.200 -0.078 0.000 0.829 122 S HN 0.523 nan 8.310 nan 0.000 0.467 123 K N 0.622 120.939 120.400 -0.139 0.000 2.155 123 K HA 0.084 4.404 4.320 0.000 0.000 0.203 123 K C 2.095 178.623 176.600 -0.121 0.000 1.052 123 K CA 1.108 57.340 56.287 -0.091 0.000 0.948 123 K CB -0.365 32.122 32.500 -0.022 0.000 0.728 123 K HN 0.295 nan 8.250 nan 0.000 0.448 124 V N 1.898 121.711 119.914 -0.169 0.000 2.307 124 V HA -0.240 3.880 4.120 0.000 0.000 0.245 124 V C 2.083 178.023 176.094 -0.257 0.000 1.045 124 V CA 1.653 63.859 62.300 -0.156 0.000 1.024 124 V CB -0.370 31.391 31.823 -0.104 0.000 0.651 124 V HN 0.270 nan 8.190 nan 0.000 0.449 125 K N 0.324 120.448 120.400 -0.460 0.000 2.032 125 K HA -0.162 4.158 4.320 0.000 0.000 0.209 125 K C 2.327 178.793 176.600 -0.224 0.000 1.048 125 K CA 1.587 57.631 56.287 -0.405 0.000 0.927 125 K CB -0.445 31.739 32.500 -0.526 0.000 0.712 125 K HN 0.473 nan 8.250 nan 0.000 0.441 126 A N 1.359 124.068 122.820 -0.185 0.000 1.902 126 A HA -0.154 4.166 4.320 0.000 0.000 0.217 126 A C 2.075 179.613 177.584 -0.076 0.000 1.181 126 A CA 1.112 53.084 52.037 -0.108 0.000 0.623 126 A CB -0.468 18.481 19.000 -0.084 0.000 0.818 126 A HN 0.225 nan 8.150 nan 0.000 0.443 127 L N -0.109 121.069 121.223 -0.075 0.000 2.027 127 L HA -0.144 4.196 4.340 0.000 0.000 0.206 127 L C 2.441 179.292 176.870 -0.030 0.000 1.074 127 L CA 2.216 57.034 54.840 -0.037 0.000 0.745 127 L CB -1.004 41.041 42.059 -0.025 0.000 0.898 127 L HN 0.468 nan 8.230 nan 0.000 0.433 128 c N -1.098 117.460 118.600 -0.070 0.000 2.435 128 c HA -0.071 4.499 4.570 0.000 0.000 0.279 128 c C 2.869 176.917 174.090 -0.070 0.000 1.321 128 c CA 0.951 57.229 56.329 -0.086 0.000 1.752 128 c CB -1.174 41.237 42.510 -0.166 0.000 1.959 128 c HN 0.616 nan 8.230 nan 0.000 0.500 129 S N 0.669 116.324 115.700 -0.075 0.000 2.368 129 S HA -0.189 4.281 4.470 0.000 0.000 0.225 129 S C 1.752 176.346 174.600 -0.010 0.000 1.030 129 S CA 1.360 59.529 58.200 -0.051 0.000 0.999 129 S CB -0.358 62.806 63.200 -0.060 0.000 0.844 129 S HN 0.685 nan 8.310 nan 0.000 0.459 130 E N 0.756 120.954 120.200 -0.002 0.000 2.118 130 E HA -0.100 4.250 4.350 0.000 0.000 0.195 130 E C 1.414 178.045 176.600 0.052 0.000 0.992 130 E CA 0.874 57.285 56.400 0.019 0.000 0.804 130 E CB -0.251 29.459 29.700 0.016 0.000 0.741 130 E HN 0.458 nan 8.360 nan 0.000 0.458 131 L N 0.500 121.776 121.223 0.089 0.000 2.627 131 L HA 0.096 4.436 4.340 0.000 0.000 0.233 131 L C 0.022 177.049 176.870 0.262 0.000 1.144 131 L CA -0.147 54.800 54.840 0.178 0.000 0.892 131 L CB -0.061 42.174 42.059 0.293 0.000 1.039 131 L HN 0.038 nan 8.230 nan 0.000 0.442 132 R N -0.007 120.579 120.500 0.144 0.000 3.525 132 R HA -0.143 4.197 4.340 0.000 0.000 0.276 132 R C 0.231 176.617 176.300 0.144 0.000 1.116 132 R CA 0.757 56.933 56.100 0.127 0.000 0.745 132 R CB -2.595 27.782 30.300 0.127 0.000 1.185 132 R HN 0.515 nan 8.270 nan 0.000 0.454 133 G N -1.197 107.579 108.800 -0.040 0.000 3.211 133 G HA2 0.777 4.737 3.960 0.000 0.000 0.262 133 G HA3 0.777 4.737 3.960 0.000 0.000 0.262 133 G C -0.428 174.264 174.900 -0.347 0.000 1.352 133 G CA 0.310 45.114 45.100 -0.493 0.000 1.004 133 G HN 0.229 nan 8.290 nan 0.000 0.559 134 T N -3.137 111.169 114.554 -0.414 0.000 2.883 134 T HA 0.580 4.930 4.350 0.000 0.000 0.296 134 T C -0.532 174.045 174.700 -0.204 0.000 1.117 134 T CA -0.624 61.339 62.100 -0.229 0.000 1.006 134 T CB 1.411 70.190 68.868 -0.148 0.000 1.191 134 T HN 0.558 nan 8.240 nan 0.000 0.508 135 V N 1.876 121.720 119.914 -0.116 0.000 2.585 135 V HA 0.448 4.568 4.120 0.000 0.000 0.296 135 V C 1.392 177.482 176.094 -0.005 0.000 1.035 135 V CA -0.344 61.924 62.300 -0.052 0.000 1.084 135 V CB -0.107 31.724 31.823 0.013 0.000 0.953 135 V HN 1.269 nan 8.190 nan 0.000 0.483 136 A N 6.879 129.704 122.820 0.008 0.000 2.584 136 A HA 0.318 4.638 4.320 0.000 0.000 0.239 136 A C -0.151 177.432 177.584 -0.003 0.000 1.043 136 A CA 0.530 52.591 52.037 0.041 0.000 0.756 136 A CB -0.388 18.572 19.000 -0.067 0.000 0.963 136 A HN 0.754 nan 8.150 nan 0.000 0.511 137 I N 5.157 125.761 120.570 0.056 0.000 2.500 137 I HA 0.301 4.471 4.170 0.000 0.000 0.286 137 I C -2.361 173.801 176.117 0.075 0.000 1.063 137 I CA -1.950 59.376 61.300 0.043 0.000 1.062 137 I CB 2.749 40.783 38.000 0.056 0.000 1.223 137 I HN 0.506 nan 8.210 nan 0.000 0.435 138 P HA 0.295 nan 4.420 nan 0.000 0.286 138 P C -0.396 177.022 177.300 0.198 0.000 1.269 138 P CA -0.518 62.654 63.100 0.119 0.000 0.787 138 P CB 1.560 33.371 31.700 0.185 0.000 0.920 139 R N 2.286 122.802 120.500 0.026 0.000 2.334 139 R HA 0.176 4.516 4.340 0.000 0.000 0.212 139 R C 0.347 176.477 176.300 -0.283 0.000 0.897 139 R CA 0.256 56.361 56.100 0.009 0.000 1.056 139 R CB -0.312 29.979 30.300 -0.015 0.000 1.046 139 R HN 0.671 nan 8.270 nan 0.000 0.513 140 N N -2.606 115.706 118.700 -0.648 0.000 3.020 140 N HA 0.243 4.983 4.740 0.000 0.000 0.248 140 N C 0.127 175.076 175.510 -0.934 0.000 1.480 140 N CA -0.141 52.333 53.050 -0.959 0.000 0.874 140 N CB 0.257 38.534 38.487 -0.351 0.000 1.433 140 N HN -0.212 nan 8.380 nan 0.000 0.530 141 A N -0.486 121.990 122.820 -0.573 0.000 1.978 141 A HA -0.198 4.122 4.320 0.000 0.000 0.220 141 A C 1.753 179.282 177.584 -0.092 0.000 1.170 141 A CA 1.858 53.790 52.037 -0.174 0.000 0.636 141 A CB -0.950 18.040 19.000 -0.017 0.000 0.810 141 A HN 0.809 nan 8.150 nan 0.000 0.448 142 E N 0.007 120.150 120.200 -0.095 0.000 2.028 142 E HA -0.220 4.130 4.350 0.000 0.000 0.191 142 E C 1.881 178.483 176.600 0.004 0.000 0.988 142 E CA 1.408 57.793 56.400 -0.025 0.000 0.799 142 E CB -0.174 29.520 29.700 -0.010 0.000 0.755 142 E HN 0.756 nan 8.360 nan 0.000 0.447 143 E N 0.274 120.471 120.200 -0.006 0.000 2.110 143 E HA -0.199 4.151 4.350 0.000 0.000 0.193 143 E C 1.969 178.537 176.600 -0.053 0.000 0.988 143 E CA 1.075 57.517 56.400 0.069 0.000 0.804 143 E CB -0.190 29.579 29.700 0.115 0.000 0.745 143 E HN 0.214 nan 8.360 nan 0.000 0.458 144 N N 1.252 119.930 118.700 -0.038 0.000 2.120 144 N HA -0.198 4.543 4.740 0.000 0.000 0.188 144 N C 1.693 177.203 175.510 -0.001 0.000 1.024 144 N CA 1.312 54.386 53.050 0.040 0.000 0.852 144 N CB 0.068 38.687 38.487 0.220 0.000 1.003 144 N HN -0.020 nan 8.380 nan 0.000 0.424 145 K N -0.361 120.043 120.400 0.008 0.000 2.103 145 K HA 0.018 4.338 4.320 0.000 0.000 0.204 145 K C 1.865 178.464 176.600 -0.002 0.000 1.052 145 K CA 1.007 57.301 56.287 0.012 0.000 0.945 145 K CB -0.185 32.328 32.500 0.022 0.000 0.722 145 K HN 0.225 nan 8.250 nan 0.000 0.443 146 A N 1.398 124.223 122.820 0.008 0.000 1.883 146 A HA -0.156 4.164 4.320 0.000 0.000 0.217 146 A C 2.058 179.604 177.584 -0.063 0.000 1.186 146 A CA 1.537 53.611 52.037 0.060 0.000 0.624 146 A CB -0.602 18.546 19.000 0.246 0.000 0.822 146 A HN 0.334 nan 8.150 nan 0.000 0.444 147 I N -0.753 119.614 120.570 -0.339 0.000 2.226 147 I HA -0.304 3.867 4.170 0.000 0.000 0.245 147 I C 2.813 178.827 176.117 -0.173 0.000 1.100 147 I CA 1.766 62.794 61.300 -0.453 0.000 1.374 147 I CB -0.424 37.211 38.000 -0.609 0.000 1.057 147 I HN 0.541 nan 8.210 nan 0.000 0.413 148 Q N 1.251 120.989 119.800 -0.104 0.000 2.077 148 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 148 Q C 2.044 178.041 176.000 -0.007 0.000 0.989 148 Q CA 1.992 57.771 55.803 -0.039 0.000 0.853 148 Q CB -0.021 28.712 28.738 -0.007 0.000 0.907 148 Q HN 0.527 nan 8.270 nan 0.000 0.418 149 E N -0.635 119.570 120.200 0.008 0.000 2.110 149 E HA -0.163 4.187 4.350 0.000 0.000 0.193 149 E C 2.066 178.702 176.600 0.059 0.000 0.988 149 E CA 1.382 57.804 56.400 0.037 0.000 0.804 149 E CB 0.118 29.846 29.700 0.047 0.000 0.745 149 E HN 0.228 nan 8.360 nan 0.000 0.458 150 V N 1.197 121.146 119.914 0.059 0.000 2.323 150 V HA -0.222 3.898 4.120 0.000 0.000 0.244 150 V C 2.287 178.428 176.094 0.078 0.000 1.041 150 V CA 1.801 64.151 62.300 0.084 0.000 1.025 150 V CB -0.616 31.268 31.823 0.101 0.000 0.656 150 V HN 0.301 nan 8.190 nan 0.000 0.451 151 A N -1.288 121.553 122.820 0.035 0.000 1.873 151 A HA -0.194 4.126 4.320 0.000 0.000 0.215 151 A C 1.798 179.442 177.584 0.100 0.000 1.186 151 A CA 1.960 54.025 52.037 0.046 0.000 0.616 151 A CB -0.289 18.708 19.000 -0.005 0.000 0.823 151 A HN 0.559 nan 8.150 nan 0.000 0.442 152 K N -2.161 118.279 120.400 0.068 0.000 3.606 152 K HA -0.194 4.126 4.320 0.000 0.000 0.289 152 K C 0.378 177.002 176.600 0.041 0.000 1.221 152 K CA 1.534 57.856 56.287 0.059 0.000 1.028 152 K CB -2.184 30.363 32.500 0.078 0.000 1.299 152 K HN 0.817 nan 8.250 nan 0.000 0.454 153 T N -3.096 111.482 114.554 0.041 0.000 2.654 153 T HA 0.449 4.799 4.350 0.000 0.000 0.289 153 T C -0.209 174.499 174.700 0.014 0.000 1.062 153 T CA -0.394 61.724 62.100 0.029 0.000 1.041 153 T CB 1.589 70.480 68.868 0.038 0.000 1.417 153 T HN 0.146 nan 8.240 nan 0.000 0.510 154 S N 0.093 115.806 115.700 0.022 0.000 2.549 154 S HA 0.578 5.048 4.470 0.000 0.000 0.283 154 S C 0.029 174.609 174.600 -0.034 0.000 1.320 154 S CA -0.458 57.733 58.200 -0.014 0.000 1.058 154 S CB -0.195 63.032 63.200 0.045 0.000 0.882 154 S HN 1.441 nan 8.310 nan 0.000 0.498 155 A N 2.956 125.697 122.820 -0.131 0.000 2.422 155 A HA 0.686 5.006 4.320 0.000 0.000 0.302 155 A C -0.580 176.916 177.584 -0.146 0.000 1.041 155 A CA -0.921 51.053 52.037 -0.105 0.000 0.708 155 A CB 0.707 19.676 19.000 -0.051 0.000 1.257 155 A HN 0.772 nan 8.150 nan 0.000 0.414 156 F N 1.290 121.249 119.950 0.016 0.000 2.518 156 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 156 F C 0.555 176.332 175.800 -0.039 0.000 1.118 156 F CA 0.513 58.522 58.000 0.015 0.000 1.287 156 F CB 0.637 39.786 39.000 0.248 0.000 1.132 156 F HN 0.357 nan 8.300 nan 0.000 0.587 157 L N 1.558 122.851 121.223 0.116 0.000 2.322 157 L HA 0.470 4.810 4.340 0.000 0.000 0.269 157 L C 0.828 177.763 176.870 0.108 0.000 1.012 157 L CA -0.957 53.853 54.840 -0.049 0.000 0.815 157 L CB 1.512 43.334 42.059 -0.394 0.000 1.295 157 L HN 0.700 nan 8.230 nan 0.000 0.438 158 G N 2.478 111.348 108.800 0.117 0.000 3.401 158 G HA2 0.438 4.398 3.960 0.000 0.000 0.251 158 G HA3 0.438 4.398 3.960 0.000 0.000 0.251 158 G C -0.181 174.835 174.900 0.194 0.000 0.960 158 G CA 0.101 45.339 45.100 0.230 0.000 1.900 158 G HN 0.328 nan 8.290 nan 0.000 0.645 159 I N 0.754 121.364 120.570 0.065 0.000 2.607 159 I HA 0.517 4.687 4.170 0.000 0.000 0.290 159 I C -0.256 175.881 176.117 0.032 0.000 1.129 159 I CA -0.707 60.627 61.300 0.057 0.000 1.042 159 I CB 2.809 40.788 38.000 -0.034 0.000 1.242 159 I HN 0.226 nan 8.210 nan 0.000 0.421 160 T N 0.060 114.670 114.554 0.095 0.000 2.821 160 T HA 0.357 4.707 4.350 0.000 0.000 0.306 160 T C -1.146 173.439 174.700 -0.193 0.000 1.313 160 T CA -0.738 61.361 62.100 -0.001 0.000 1.012 160 T CB 2.113 70.868 68.868 -0.189 0.000 1.298 160 T HN 0.659 nan 8.240 nan 0.000 0.502 161 D N -0.296 119.775 120.400 -0.547 0.000 2.772 161 D HA 0.194 4.834 4.640 0.000 0.000 0.272 161 D C 0.618 176.703 176.300 -0.360 0.000 1.314 161 D CA -0.444 53.139 54.000 -0.695 0.000 0.835 161 D CB 0.242 40.189 40.800 -1.422 0.000 1.080 161 D HN 0.759 nan 8.370 nan 0.000 0.482 162 E N -0.131 119.939 120.200 -0.216 0.000 2.153 162 E HA -0.096 4.254 4.350 0.000 0.000 0.194 162 E C 1.840 178.381 176.600 -0.099 0.000 0.988 162 E CA 0.842 57.167 56.400 -0.126 0.000 0.811 162 E CB 0.400 30.058 29.700 -0.069 0.000 0.746 162 E HN 0.151 nan 8.360 nan 0.000 0.466 163 V N 0.409 120.265 119.914 -0.096 0.000 2.323 163 V HA -0.095 4.025 4.120 0.000 0.000 0.244 163 V C 0.922 176.969 176.094 -0.079 0.000 1.041 163 V CA 1.320 63.579 62.300 -0.068 0.000 1.025 163 V CB 0.084 31.877 31.823 -0.049 0.000 0.656 163 V HN 0.136 nan 8.190 nan 0.000 0.451 164 T N 0.282 114.769 114.554 -0.112 0.000 2.965 164 T HA 0.310 4.660 4.350 0.000 0.000 0.306 164 T C -0.709 173.895 174.700 -0.160 0.000 0.991 164 T CA -0.428 61.608 62.100 -0.107 0.000 1.001 164 T CB 1.809 70.629 68.868 -0.080 0.000 0.984 164 T HN 0.279 nan 8.240 nan 0.000 0.446 165 E N 1.838 121.953 120.200 -0.143 0.000 2.652 165 E HA 0.315 4.665 4.350 0.000 0.000 0.255 165 E C 1.422 177.924 176.600 -0.164 0.000 0.952 165 E CA 1.785 58.085 56.400 -0.166 0.000 0.947 165 E CB -0.314 29.323 29.700 -0.106 0.000 0.912 165 E HN 0.941 nan 8.360 nan 0.000 0.489 166 G N 4.131 112.796 108.800 -0.225 0.000 2.241 166 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 166 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 166 G C -0.085 174.753 174.900 -0.103 0.000 0.998 166 G CA 0.251 45.278 45.100 -0.121 0.000 0.621 166 G HN 0.518 nan 8.290 nan 0.000 0.519 167 Q N 0.552 120.231 119.800 -0.202 0.000 2.509 167 Q HA 0.525 4.865 4.340 0.000 0.000 0.236 167 Q C -0.525 175.360 176.000 -0.191 0.000 1.073 167 Q CA -0.395 55.342 55.803 -0.110 0.000 0.867 167 Q CB 0.305 28.994 28.738 -0.081 0.000 1.181 167 Q HN 0.353 nan 8.270 nan 0.000 0.526 168 F N 2.135 122.093 119.950 0.013 0.000 2.443 168 F HA 0.295 4.822 4.527 0.000 0.000 0.353 168 F C 0.772 176.541 175.800 -0.052 0.000 1.101 168 F CA 0.380 58.394 58.000 0.024 0.000 1.226 168 F CB 0.614 39.708 39.000 0.157 0.000 1.140 168 F HN 0.260 nan 8.300 nan 0.000 0.557 169 M N 2.567 122.193 119.600 0.042 0.000 2.593 169 M HA 0.371 4.851 4.480 0.000 0.000 0.290 169 M C -1.207 175.062 176.300 -0.052 0.000 1.244 169 M CA -0.880 54.384 55.300 -0.060 0.000 0.857 169 M CB 2.310 34.905 32.600 -0.008 0.000 1.738 169 M HN 0.362 nan 8.290 nan 0.000 0.461 170 Y N 0.037 120.408 120.300 0.118 0.000 2.397 170 Y HA 0.101 4.651 4.550 0.000 0.000 0.335 170 Y C 1.486 177.436 175.900 0.083 0.000 1.213 170 Y CA -0.593 57.565 58.100 0.097 0.000 1.391 170 Y CB 0.546 39.058 38.460 0.086 0.000 1.293 170 Y HN 0.537 nan 8.280 nan 0.000 0.557 171 V N -1.653 118.415 119.914 0.257 0.000 2.626 171 V HA -0.203 3.917 4.120 0.000 0.000 0.252 171 V C 1.518 177.693 176.094 0.134 0.000 1.067 171 V CA 1.948 64.356 62.300 0.180 0.000 1.081 171 V CB -1.308 30.630 31.823 0.191 0.000 0.686 171 V HN 0.971 nan 8.190 nan 0.000 0.468 172 T N -2.231 112.410 114.554 0.145 0.000 3.118 172 T HA 0.460 4.810 4.350 0.000 0.000 0.260 172 T C 1.066 175.831 174.700 0.109 0.000 1.139 172 T CA 0.621 62.773 62.100 0.086 0.000 1.085 172 T CB -0.537 68.350 68.868 0.031 0.000 0.934 172 T HN 1.905 nan 8.240 nan 0.000 0.518 173 G N -0.709 108.195 108.800 0.172 0.000 2.770 173 G HA2 0.466 4.426 3.960 0.000 0.000 0.686 173 G HA3 0.466 4.426 3.960 0.000 0.000 0.686 173 G C -0.026 175.018 174.900 0.240 0.000 1.180 173 G CA -0.571 44.625 45.100 0.159 0.000 0.767 173 G HN 1.855 nan 8.290 nan 0.000 0.646 174 G N 0.294 109.205 108.800 0.186 0.000 2.619 174 G HA2 0.334 4.294 3.960 0.000 0.000 0.686 174 G HA3 0.334 4.294 3.960 0.000 0.000 0.686 174 G C -0.196 174.787 174.900 0.137 0.000 1.256 174 G CA 0.073 45.296 45.100 0.204 0.000 0.826 174 G HN 1.120 nan 8.290 nan 0.000 0.619 175 R N -0.574 119.985 120.500 0.099 0.000 2.531 175 R HA 0.504 4.844 4.340 0.000 0.000 0.273 175 R C 0.372 176.656 176.300 -0.027 0.000 1.070 175 R CA -0.852 55.255 56.100 0.012 0.000 1.112 175 R CB 0.495 30.826 30.300 0.052 0.000 1.049 175 R HN 0.379 nan 8.270 nan 0.000 0.508 176 L N 1.646 122.787 121.223 -0.137 0.000 2.499 176 L HA -0.032 4.308 4.340 0.000 0.000 0.273 176 L C 1.610 178.580 176.870 0.167 0.000 1.195 176 L CA 1.022 55.812 54.840 -0.084 0.000 0.882 176 L CB 0.755 42.813 42.059 -0.003 0.000 1.133 176 L HN 0.841 nan 8.230 nan 0.000 0.483 177 T N 0.180 114.944 114.554 0.351 0.000 3.022 177 T HA 0.173 4.523 4.350 0.000 0.000 0.250 177 T C -0.059 174.814 174.700 0.287 0.000 1.060 177 T CA -0.017 62.252 62.100 0.281 0.000 1.013 177 T CB -0.091 68.945 68.868 0.279 0.000 0.982 177 T HN 0.371 nan 8.240 nan 0.000 0.508 178 Y N 1.569 121.968 120.300 0.165 0.000 2.519 178 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 178 Y C -1.490 174.381 175.900 -0.048 0.000 1.089 178 Y CA -0.871 57.261 58.100 0.053 0.000 1.025 178 Y CB 1.776 40.285 38.460 0.082 0.000 1.318 178 Y HN 0.257 nan 8.280 nan 0.000 0.452 179 S N 3.170 118.075 115.700 -1.325 0.000 2.596 179 S HA 0.491 4.961 4.470 0.000 0.000 0.270 179 S C -1.635 171.679 174.600 -2.143 0.000 1.155 179 S CA -0.933 56.149 58.200 -1.864 0.000 0.827 179 S CB 1.860 64.426 63.200 -1.057 0.000 1.130 179 S HN 0.709 nan 8.310 nan 0.000 0.467 180 N N -0.049 116.996 118.700 -2.759 0.000 2.628 180 N HA 0.302 5.042 4.740 0.000 0.000 0.299 180 N C -1.728 173.064 175.510 -1.197 0.000 1.834 180 N CA -0.493 51.581 53.050 -1.628 0.000 0.871 180 N CB 0.109 37.857 38.487 -1.232 0.000 1.377 180 N HN 0.718 nan 8.380 nan 0.000 0.493 181 W N 1.837 122.689 121.300 -0.747 0.000 2.257 181 W HA 0.098 4.758 4.660 0.000 0.000 0.337 181 W C 1.260 177.648 176.519 -0.218 0.000 1.321 181 W CA -0.364 56.777 57.345 -0.339 0.000 1.267 181 W CB 0.598 29.899 29.460 -0.265 0.000 1.187 181 W HN 0.034 nan 8.180 nan 0.000 0.565 182 K N 3.323 123.838 120.400 0.190 0.000 2.219 182 K HA 0.038 4.358 4.320 0.000 0.000 0.258 182 K C 0.435 177.075 176.600 0.066 0.000 1.008 182 K CA -0.604 55.734 56.287 0.085 0.000 0.928 182 K CB 0.447 33.003 32.500 0.092 0.000 0.983 182 K HN 0.372 nan 8.250 nan 0.000 0.484 183 K N 2.158 122.570 120.400 0.019 0.000 2.511 183 K HA -0.154 4.166 4.320 0.000 0.000 0.280 183 K C -0.714 175.878 176.600 -0.015 0.000 1.008 183 K CA 0.882 57.167 56.287 -0.003 0.000 1.050 183 K CB 0.177 32.671 32.500 -0.010 0.000 0.889 183 K HN 0.721 nan 8.250 nan 0.000 0.484 184 D N 1.547 121.924 120.400 -0.038 0.000 3.076 184 D HA -0.153 4.487 4.640 0.000 0.000 0.218 184 D C -0.739 175.508 176.300 -0.089 0.000 1.156 184 D CA 1.198 55.163 54.000 -0.059 0.000 0.921 184 D CB -0.349 40.430 40.800 -0.035 0.000 1.113 184 D HN 0.587 nan 8.370 nan 0.000 0.418 185 E N 0.065 120.196 120.200 -0.116 0.000 2.244 185 E HA 0.450 4.800 4.350 0.000 0.000 0.266 185 E C -2.211 174.018 176.600 -0.618 0.000 0.914 185 E CA -1.578 54.699 56.400 -0.205 0.000 0.794 185 E CB 1.996 31.710 29.700 0.023 0.000 1.210 185 E HN 0.022 nan 8.360 nan 0.000 0.414 186 P HA 0.172 nan 4.420 nan 0.000 0.278 186 P C -0.134 176.999 177.300 -0.278 0.000 1.238 186 P CA -0.247 62.435 63.100 -0.696 0.000 0.794 186 P CB 0.826 31.894 31.700 -1.053 0.000 0.955 187 N N 0.161 118.805 118.700 -0.094 0.000 2.143 187 N HA 0.002 4.742 4.740 0.000 0.000 0.222 187 N C 0.018 175.553 175.510 0.041 0.000 1.264 187 N CA -0.189 52.850 53.050 -0.018 0.000 0.897 187 N CB -0.778 37.722 38.487 0.022 0.000 1.092 187 N HN 0.302 nan 8.380 nan 0.000 0.516 188 D N 0.984 121.425 120.400 0.070 0.000 2.697 188 D HA -0.282 4.358 4.640 0.000 0.000 0.235 188 D C -0.585 175.759 176.300 0.074 0.000 1.167 188 D CA 0.622 54.665 54.000 0.072 0.000 0.656 188 D CB -1.549 39.266 40.800 0.024 0.000 1.025 188 D HN 0.510 nan 8.370 nan 0.000 0.419 189 H N -0.010 119.068 119.070 0.013 0.000 2.972 189 H HA 0.324 4.880 4.556 0.000 0.000 0.343 189 H C 1.684 177.021 175.328 0.015 0.000 1.054 189 H CA 1.782 57.836 56.048 0.011 0.000 1.412 189 H CB 0.331 30.102 29.762 0.015 0.000 1.385 189 H HN 0.533 nan 8.280 nan 0.000 0.600 190 G N 3.047 111.512 108.800 -0.558 0.000 2.651 190 G HA2 -0.429 3.531 3.960 0.000 0.000 0.315 190 G HA3 -0.429 3.531 3.960 0.000 0.000 0.315 190 G C 1.252 176.086 174.900 -0.109 0.000 1.258 190 G CA 1.560 46.472 45.100 -0.314 0.000 1.002 190 G HN 0.907 nan 8.290 nan 0.000 0.551 191 S N 0.740 116.417 115.700 -0.038 0.000 2.537 191 S HA 0.402 4.872 4.470 0.000 0.000 0.240 191 S C 1.480 176.082 174.600 0.002 0.000 0.981 191 S CA 1.200 59.394 58.200 -0.011 0.000 0.948 191 S CB -0.386 62.820 63.200 0.010 0.000 0.759 191 S HN 2.731 nan 8.310 nan 0.000 0.531 192 G N -0.092 108.718 108.800 0.016 0.000 2.627 192 G HA2 0.217 4.177 3.960 0.000 0.000 0.680 192 G HA3 0.217 4.177 3.960 0.000 0.000 0.680 192 G C -1.533 173.403 174.900 0.060 0.000 1.341 192 G CA -1.060 44.056 45.100 0.026 0.000 0.835 192 G HN 0.264 nan 8.290 nan 0.000 0.643 193 E N 0.848 121.089 120.200 0.068 0.000 2.302 193 E HA 0.408 4.758 4.350 0.000 0.000 0.263 193 E C -0.911 175.748 176.600 0.098 0.000 0.897 193 E CA -0.765 55.697 56.400 0.103 0.000 0.809 193 E CB 1.904 31.687 29.700 0.139 0.000 1.270 193 E HN 0.337 nan 8.360 nan 0.000 0.410 194 D N 0.924 121.357 120.400 0.056 0.000 2.469 194 D HA 0.132 4.772 4.640 0.000 0.000 0.213 194 D C -0.020 176.286 176.300 0.010 0.000 1.135 194 D CA 0.181 54.174 54.000 -0.011 0.000 0.834 194 D CB 0.477 41.224 40.800 -0.088 0.000 1.009 194 D HN 0.243 nan 8.370 nan 0.000 0.507 195 c N 0.045 118.661 118.600 0.028 0.000 2.423 195 c HA 0.748 5.318 4.570 0.000 0.000 0.378 195 c C 0.090 174.252 174.090 0.119 0.000 1.244 195 c CA -0.625 55.645 56.329 -0.099 0.000 1.978 195 c CB 2.083 44.410 42.510 -0.304 0.000 2.252 195 c HN -0.093 nan 8.230 nan 0.000 0.526 196 V N 1.236 121.173 119.914 0.038 0.000 2.709 196 V HA 0.661 4.781 4.120 0.000 0.000 0.308 196 V C -0.177 175.862 176.094 -0.092 0.000 1.062 196 V CA -0.290 61.998 62.300 -0.019 0.000 0.901 196 V CB 2.055 33.753 31.823 -0.209 0.000 1.003 196 V HN 1.041 nan 8.190 nan 0.000 0.425 197 T N 1.964 116.389 114.554 -0.214 0.000 2.841 197 T HA 0.713 5.063 4.350 0.000 0.000 0.283 197 T C -0.553 173.959 174.700 -0.314 0.000 1.000 197 T CA -0.474 61.417 62.100 -0.347 0.000 0.977 197 T CB 1.871 70.378 68.868 -0.602 0.000 0.979 197 T HN 0.627 nan 8.240 nan 0.000 0.446 198 I N 4.452 124.832 120.570 -0.316 0.000 2.371 198 I HA 0.504 4.674 4.170 0.000 0.000 0.290 198 I C 0.250 176.303 176.117 -0.107 0.000 1.028 198 I CA -0.802 60.374 61.300 -0.207 0.000 1.345 198 I CB 0.593 38.466 38.000 -0.212 0.000 1.407 198 I HN 0.753 nan 8.210 nan 0.000 0.501 199 V N 2.944 122.841 119.914 -0.028 0.000 3.336 199 V HA 0.388 4.508 4.120 0.000 0.000 0.314 199 V C 0.470 176.564 176.094 0.000 0.000 1.088 199 V CA -0.389 61.897 62.300 -0.023 0.000 1.033 199 V CB 1.012 32.829 31.823 -0.009 0.000 1.181 199 V HN 0.769 nan 8.190 nan 0.000 0.449 200 D N 0.797 121.199 120.400 0.002 0.000 2.389 200 D HA 0.000 4.640 4.640 0.000 0.000 0.250 200 D C 0.834 177.141 176.300 0.012 0.000 1.136 200 D CA 0.879 54.883 54.000 0.008 0.000 0.945 200 D CB -0.334 40.471 40.800 0.007 0.000 0.890 200 D HN 0.609 nan 8.370 nan 0.000 0.525 201 N N -1.071 117.640 118.700 0.018 0.000 2.166 201 N HA 0.109 4.849 4.740 0.000 0.000 0.213 201 N C 1.418 176.945 175.510 0.029 0.000 1.222 201 N CA 0.598 53.659 53.050 0.019 0.000 0.900 201 N CB 1.641 40.137 38.487 0.015 0.000 1.055 201 N HN 0.231 nan 8.380 nan 0.000 0.515 202 G N 1.450 110.278 108.800 0.046 0.000 2.217 202 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 202 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 202 G C 0.109 175.090 174.900 0.135 0.000 0.990 202 G CA 0.003 45.151 45.100 0.080 0.000 0.627 202 G HN 0.184 nan 8.290 nan 0.000 0.522 203 L N -0.310 120.965 121.223 0.087 0.000 2.472 203 L HA 0.523 4.863 4.340 0.000 0.000 0.260 203 L C 0.616 177.648 176.870 0.269 0.000 1.209 203 L CA -0.615 54.269 54.840 0.074 0.000 0.817 203 L CB 0.250 42.326 42.059 0.029 0.000 1.106 203 L HN 0.161 nan 8.230 nan 0.000 0.479 204 W N 0.648 121.853 121.300 -0.158 0.000 2.627 204 W HA 0.433 5.093 4.660 0.000 0.000 0.339 204 W C -0.279 176.270 176.519 0.049 0.000 1.058 204 W CA -0.984 56.236 57.345 -0.208 0.000 1.223 204 W CB 0.802 29.855 29.460 -0.679 0.000 1.389 204 W HN 0.276 nan 8.180 nan 0.000 0.541 205 N N 1.930 120.795 118.700 0.275 0.000 2.397 205 N HA 0.167 4.907 4.740 0.000 0.000 0.291 205 N C -1.375 174.273 175.510 0.229 0.000 1.065 205 N CA -0.466 52.735 53.050 0.253 0.000 0.884 205 N CB 1.241 39.777 38.487 0.082 0.000 1.551 205 N HN 0.355 nan 8.380 nan 0.000 0.487 206 D N 2.541 123.101 120.400 0.268 0.000 2.345 206 D HA 0.366 5.006 4.640 0.000 0.000 0.247 206 D C -0.197 176.183 176.300 0.133 0.000 1.108 206 D CA -0.043 54.086 54.000 0.215 0.000 0.894 206 D CB 1.222 42.152 40.800 0.217 0.000 1.203 206 D HN 0.445 nan 8.370 nan 0.000 0.430 207 I N -0.142 120.509 120.570 0.134 0.000 3.195 207 I HA 0.241 4.411 4.170 0.000 0.000 0.313 207 I C -0.647 175.579 176.117 0.182 0.000 1.237 207 I CA -0.760 60.614 61.300 0.122 0.000 0.963 207 I CB 2.239 40.251 38.000 0.021 0.000 1.278 207 I HN 0.444 nan 8.210 nan 0.000 0.460 208 S N 2.170 117.984 115.700 0.190 0.000 2.537 208 S HA 0.019 4.489 4.470 0.000 0.000 0.286 208 S C 1.144 175.906 174.600 0.271 0.000 1.299 208 S CA -0.112 58.201 58.200 0.187 0.000 1.067 208 S CB 0.101 63.402 63.200 0.168 0.000 0.864 208 S HN 0.730 nan 8.310 nan 0.000 0.494 209 c N 4.317 123.009 118.600 0.153 0.000 2.437 209 c HA 0.016 4.586 4.570 0.000 0.000 0.283 209 c C 2.472 176.666 174.090 0.174 0.000 1.424 209 c CA -0.036 56.339 56.329 0.077 0.000 1.782 209 c CB -1.128 41.369 42.510 -0.022 0.000 1.833 209 c HN 0.804 nan 8.230 nan 0.000 0.532 210 Q N 0.843 120.757 119.800 0.189 0.000 2.331 210 Q HA 0.241 4.581 4.340 0.000 0.000 0.203 210 Q C 1.240 177.373 176.000 0.221 0.000 0.944 210 Q CA 0.491 56.395 55.803 0.168 0.000 0.892 210 Q CB -0.501 28.305 28.738 0.113 0.000 0.983 210 Q HN 0.686 nan 8.270 nan 0.000 0.482 211 A N 1.064 124.070 122.820 0.310 0.000 2.406 211 A HA 0.302 4.622 4.320 0.000 0.000 0.243 211 A C 0.012 177.773 177.584 0.295 0.000 1.082 211 A CA -0.151 52.041 52.037 0.257 0.000 0.786 211 A CB 0.434 19.616 19.000 0.304 0.000 1.029 211 A HN 0.100 nan 8.150 nan 0.000 0.495 212 S N 1.486 117.179 115.700 -0.011 0.000 2.422 212 S HA 0.516 4.986 4.470 0.000 0.000 0.308 212 S C -0.465 173.853 174.600 -0.471 0.000 1.097 212 S CA -0.432 57.742 58.200 -0.042 0.000 1.099 212 S CB 0.069 63.246 63.200 -0.038 0.000 0.976 212 S HN 0.686 nan 8.310 nan 0.000 0.471 213 H N 0.630 119.647 119.070 -0.088 0.000 2.907 213 H HA 0.347 4.903 4.556 0.000 0.000 0.361 213 H C -0.098 175.185 175.328 -0.075 0.000 1.194 213 H CA -0.683 55.192 56.048 -0.288 0.000 1.152 213 H CB 1.298 30.537 29.762 -0.871 0.000 1.867 213 H HN 0.372 nan 8.280 nan 0.000 0.561 214 T N 1.412 115.991 114.554 0.042 0.000 2.908 214 T HA 0.200 4.550 4.350 0.000 0.000 0.301 214 T C 0.457 175.219 174.700 0.102 0.000 1.019 214 T CA -0.188 61.950 62.100 0.064 0.000 1.152 214 T CB 0.063 68.961 68.868 0.050 0.000 0.966 214 T HN 0.551 nan 8.240 nan 0.000 0.540 215 A N 3.750 126.625 122.820 0.092 0.000 2.354 215 A HA 0.550 4.870 4.320 0.000 0.000 0.281 215 A C -0.200 177.405 177.584 0.034 0.000 1.174 215 A CA -0.553 51.537 52.037 0.087 0.000 0.828 215 A CB 0.226 19.264 19.000 0.063 0.000 1.099 215 A HN 0.690 nan 8.150 nan 0.000 0.516 216 V N 3.246 123.182 119.914 0.036 0.000 2.482 216 V HA 0.248 4.368 4.120 0.000 0.000 0.295 216 V C -0.208 175.888 176.094 0.004 0.000 1.026 216 V CA -0.673 61.636 62.300 0.015 0.000 0.856 216 V CB 0.995 32.814 31.823 -0.008 0.000 1.001 216 V HN 1.019 nan 8.190 nan 0.000 0.424 217 c N 3.656 122.243 118.600 -0.020 0.000 2.364 217 c HA 0.682 5.252 4.570 0.000 0.000 0.356 217 c C 0.334 174.267 174.090 -0.262 0.000 1.201 217 c CA -0.531 55.694 56.329 -0.174 0.000 2.227 217 c CB 1.067 43.440 42.510 -0.228 0.000 2.387 217 c HN 0.963 nan 8.230 nan 0.000 0.546 218 E N 0.605 120.502 120.200 -0.506 0.000 2.212 218 E HA 0.686 5.036 4.350 0.000 0.000 0.268 218 E C -1.805 174.164 176.600 -1.051 0.000 0.902 218 E CA -0.318 55.761 56.400 -0.534 0.000 0.779 218 E CB 0.991 30.609 29.700 -0.137 0.000 1.172 218 E HN 0.545 nan 8.360 nan 0.000 0.409 219 F N 2.661 122.288 119.950 -0.538 0.000 2.576 219 F HA 0.430 4.957 4.527 0.001 0.000 0.313 219 F C -2.163 173.483 175.800 -0.257 0.000 1.078 219 F CA -2.307 55.446 58.000 -0.412 0.000 0.921 219 F CB 1.739 40.364 39.000 -0.624 0.000 1.232 219 F HN 0.361 nan 8.300 nan 0.000 0.459 220 P HA 0.145 nan 4.420 nan 0.000 0.268 220 P C -0.571 176.786 177.300 0.095 0.000 1.208 220 P CA -0.039 63.087 63.100 0.044 0.000 0.777 220 P CB 0.473 32.207 31.700 0.055 0.000 0.875 221 A N 0.000 122.847 122.820 0.045 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.068 52.037 0.052 0.000 0.836 221 A CB 0.000 19.012 19.000 0.021 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486