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 1kww_1_A 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 -0.001 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 74 I N 1.900 122.469 120.570 -0.001 0.000 2.145 74 I HA -0.262 3.909 4.170 0.002 0.000 0.244 74 I C 2.000 178.116 176.117 -0.002 0.000 1.075 74 I CA 2.652 63.951 61.300 -0.001 0.000 1.332 74 I CB 0.004 38.004 38.000 -0.001 0.000 1.033 74 I HN 0.836 nan 8.210 nan 0.000 0.410 75 E N -0.816 119.383 120.200 -0.002 0.000 2.150 75 E HA -0.152 4.199 4.350 0.002 0.000 0.193 75 E C 2.268 178.867 176.600 -0.002 0.000 0.985 75 E CA 1.271 57.670 56.400 -0.002 0.000 0.814 75 E CB -0.126 29.574 29.700 -0.001 0.000 0.752 75 E HN 0.399 nan 8.360 nan 0.000 0.466 76 V N 1.662 121.575 119.914 -0.002 0.000 2.358 76 V HA -0.250 3.871 4.120 0.002 0.000 0.246 76 V C 2.050 178.143 176.094 -0.002 0.000 1.047 76 V CA 1.733 64.032 62.300 -0.002 0.000 1.035 76 V CB -0.312 31.510 31.823 -0.002 0.000 0.658 76 V HN 0.183 nan 8.190 nan 0.000 0.452 77 K N -0.203 120.196 120.400 -0.002 0.000 2.097 77 K HA -0.093 4.228 4.320 0.002 0.000 0.206 77 K C 2.112 178.710 176.600 -0.002 0.000 1.049 77 K CA 1.244 57.530 56.287 -0.002 0.000 0.933 77 K CB -0.280 32.219 32.500 -0.002 0.000 0.717 77 K HN 0.340 nan 8.250 nan 0.000 0.442 78 L N 0.501 121.723 121.223 -0.002 0.000 2.046 78 L HA -0.177 4.164 4.340 0.002 0.000 0.208 78 L C 2.559 179.427 176.870 -0.002 0.000 1.077 78 L CA 1.069 55.908 54.840 -0.002 0.000 0.747 78 L CB -0.498 41.559 42.059 -0.002 0.000 0.896 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 A N 0.066 122.885 122.820 -0.002 0.000 1.969 79 A HA -0.243 4.078 4.320 0.002 0.000 0.218 79 A C 1.998 179.580 177.584 -0.003 0.000 1.169 79 A CA 2.019 54.054 52.037 -0.003 0.000 0.635 79 A CB -0.676 18.323 19.000 -0.002 0.000 0.810 79 A HN 0.504 nan 8.150 nan 0.000 0.445 80 N N -0.501 118.197 118.700 -0.003 0.000 2.142 80 N HA -0.146 4.595 4.740 0.002 0.000 0.186 80 N C 1.775 177.283 175.510 -0.003 0.000 1.023 80 N CA 1.867 54.915 53.050 -0.003 0.000 0.852 80 N CB -0.359 38.126 38.487 -0.003 0.000 0.998 80 N HN 0.486 nan 8.380 nan 0.000 0.424 81 M N 0.272 119.870 119.600 -0.003 0.000 2.149 81 M HA -0.156 4.326 4.480 0.002 0.000 0.261 81 M C 1.478 177.776 176.300 -0.003 0.000 1.064 81 M CA 1.614 56.912 55.300 -0.003 0.000 1.102 81 M CB -0.094 32.504 32.600 -0.003 0.000 1.369 81 M HN 0.219 nan 8.290 nan 0.000 0.408 82 E N 0.253 120.452 120.200 -0.003 0.000 2.051 82 E HA -0.190 4.161 4.350 0.002 0.000 0.192 82 E C 2.019 178.616 176.600 -0.004 0.000 0.991 82 E CA 1.377 57.776 56.400 -0.003 0.000 0.799 82 E CB -0.287 29.411 29.700 -0.003 0.000 0.748 82 E HN 0.683 nan 8.360 nan 0.000 0.449 83 A N 1.528 124.345 122.820 -0.004 0.000 1.933 83 A HA -0.199 4.123 4.320 0.002 0.000 0.218 83 A C 1.992 179.573 177.584 -0.005 0.000 1.175 83 A CA 1.154 53.188 52.037 -0.004 0.000 0.628 83 A CB -0.243 18.754 19.000 -0.004 0.000 0.814 83 A HN 0.080 nan 8.150 nan 0.000 0.444 84 E N -0.061 120.136 120.200 -0.005 0.000 2.072 84 E HA -0.128 4.223 4.350 0.002 0.000 0.191 84 E C 1.991 178.588 176.600 -0.005 0.000 0.985 84 E CA 1.029 57.426 56.400 -0.005 0.000 0.801 84 E CB -0.319 29.378 29.700 -0.005 0.000 0.750 84 E HN 0.734 nan 8.360 nan 0.000 0.452 85 I N 1.306 121.873 120.570 -0.005 0.000 2.202 85 I HA -0.270 3.901 4.170 0.002 0.000 0.242 85 I C 1.926 178.040 176.117 -0.005 0.000 1.091 85 I CA 1.039 62.336 61.300 -0.005 0.000 1.368 85 I CB -0.351 37.646 38.000 -0.004 0.000 1.058 85 I HN 0.096 nan 8.210 nan 0.000 0.410 86 N N -0.079 118.618 118.700 -0.005 0.000 2.166 86 N HA -0.158 4.583 4.740 0.002 0.000 0.186 86 N C 1.649 177.155 175.510 -0.007 0.000 1.019 86 N CA 1.690 54.736 53.050 -0.005 0.000 0.856 86 N CB -0.091 38.393 38.487 -0.005 0.000 0.993 86 N HN 0.285 nan 8.380 nan 0.000 0.426 87 T N 1.248 115.798 114.554 -0.007 0.000 2.746 87 T HA -0.091 4.260 4.350 0.002 0.000 0.267 87 T C 1.816 176.511 174.700 -0.009 0.000 1.039 87 T CA 0.622 62.717 62.100 -0.008 0.000 1.142 87 T CB -0.230 68.633 68.868 -0.008 0.000 0.866 87 T HN 0.076 nan 8.240 nan 0.000 0.444 88 L N 1.226 122.445 121.223 -0.008 0.000 2.056 88 L HA 0.022 4.363 4.340 0.002 0.000 0.207 88 L C 2.213 179.077 176.870 -0.009 0.000 1.078 88 L CA 1.740 56.575 54.840 -0.008 0.000 0.749 88 L CB -0.544 41.511 42.059 -0.008 0.000 0.901 88 L HN 0.118 nan 8.230 nan 0.000 0.433 89 K N -1.190 119.205 120.400 -0.008 0.000 2.063 89 K HA -0.134 4.187 4.320 0.002 0.000 0.208 89 K C 2.090 178.685 176.600 -0.008 0.000 1.048 89 K CA 1.654 57.937 56.287 -0.007 0.000 0.928 89 K CB -0.254 32.243 32.500 -0.005 0.000 0.713 89 K HN 0.279 nan 8.250 nan 0.000 0.442 90 S N 1.142 116.836 115.700 -0.009 0.000 2.368 90 S HA -0.113 4.358 4.470 0.002 0.000 0.225 90 S C 1.719 176.311 174.600 -0.013 0.000 1.030 90 S CA 1.271 59.465 58.200 -0.011 0.000 0.999 90 S CB -0.059 63.134 63.200 -0.012 0.000 0.844 90 S HN 0.283 nan 8.310 nan 0.000 0.459 91 K N 0.569 120.961 120.400 -0.013 0.000 2.155 91 K HA 0.036 4.357 4.320 0.002 0.000 0.203 91 K C 2.036 178.628 176.600 -0.014 0.000 1.052 91 K CA 0.680 56.958 56.287 -0.014 0.000 0.948 91 K CB -0.276 32.217 32.500 -0.013 0.000 0.728 91 K HN 0.180 nan 8.250 nan 0.000 0.448 92 L N 1.953 123.168 121.223 -0.013 0.000 2.093 92 L HA -0.133 4.209 4.340 0.002 0.000 0.208 92 L C 2.237 179.099 176.870 -0.014 0.000 1.085 92 L CA 1.734 56.565 54.840 -0.015 0.000 0.755 92 L CB -0.338 41.712 42.059 -0.015 0.000 0.904 92 L HN 0.173 nan 8.230 nan 0.000 0.435 93 E N -0.628 119.566 120.200 -0.011 0.000 2.106 93 E HA -0.213 4.139 4.350 0.002 0.000 0.192 93 E C 2.178 178.771 176.600 -0.012 0.000 0.984 93 E CA 1.249 57.644 56.400 -0.008 0.000 0.806 93 E CB -0.178 29.518 29.700 -0.007 0.000 0.750 93 E HN 0.605 nan 8.360 nan 0.000 0.458 94 L N 0.412 121.625 121.223 -0.017 0.000 2.056 94 L HA -0.136 4.206 4.340 0.002 0.000 0.207 94 L C 2.631 179.490 176.870 -0.017 0.000 1.078 94 L CA 1.500 56.326 54.840 -0.024 0.000 0.749 94 L CB -0.481 41.561 42.059 -0.028 0.000 0.901 94 L HN 0.215 nan 8.230 nan 0.000 0.433 95 T N -0.491 114.056 114.554 -0.011 0.000 2.746 95 T HA -0.179 4.172 4.350 0.002 0.000 0.267 95 T C 1.605 176.315 174.700 0.016 0.000 1.039 95 T CA 1.775 63.876 62.100 0.000 0.000 1.142 95 T CB -0.396 68.466 68.868 -0.009 0.000 0.866 95 T HN 0.417 nan 8.240 nan 0.000 0.444 96 N N 0.501 119.202 118.700 0.001 0.000 2.069 96 N HA -0.086 4.655 4.740 0.002 0.000 0.191 96 N C 1.996 177.525 175.510 0.032 0.000 1.031 96 N CA 0.965 54.021 53.050 0.010 0.000 0.852 96 N CB -0.041 38.444 38.487 -0.002 0.000 1.018 96 N HN 0.363 nan 8.380 nan 0.000 0.423 97 K N 0.522 120.926 120.400 0.006 0.000 2.057 97 K HA -0.130 4.192 4.320 0.002 0.000 0.207 97 K C 1.970 178.565 176.600 -0.008 0.000 1.049 97 K CA 0.808 57.087 56.287 -0.013 0.000 0.931 97 K CB -0.201 32.279 32.500 -0.033 0.000 0.714 97 K HN 0.104 nan 8.250 nan 0.000 0.440 98 L N 0.998 122.223 121.223 0.003 0.000 2.093 98 L HA -0.176 4.165 4.340 0.002 0.000 0.208 98 L C 2.363 179.276 176.870 0.072 0.000 1.085 98 L CA 1.825 56.683 54.840 0.030 0.000 0.755 98 L CB -0.688 41.379 42.059 0.012 0.000 0.904 98 L HN 0.306 nan 8.230 nan 0.000 0.435 99 H N -0.318 118.729 119.070 -0.037 0.000 2.357 99 H HA -0.083 4.474 4.556 0.002 0.000 0.301 99 H C 1.866 177.093 175.328 -0.169 0.000 1.082 99 H CA 1.497 57.503 56.048 -0.069 0.000 1.342 99 H CB 0.231 29.951 29.762 -0.070 0.000 1.389 99 H HN 0.448 nan 8.280 nan 0.000 0.511 100 A N 0.779 123.458 122.820 -0.234 0.000 1.902 100 A HA -0.160 4.161 4.320 0.002 0.000 0.217 100 A C 2.368 179.618 177.584 -0.555 0.000 1.181 100 A CA 1.213 52.828 52.037 -0.703 0.000 0.623 100 A CB -1.213 17.386 19.000 -0.669 0.000 0.818 100 A HN 0.502 nan 8.150 nan 0.000 0.443 101 F N 1.537 121.260 119.950 -0.379 0.000 2.095 101 F HA -0.167 4.360 4.527 0.001 0.000 0.298 101 F C 2.461 178.112 175.800 -0.249 0.000 1.104 101 F CA 1.969 59.812 58.000 -0.262 0.000 1.232 101 F CB -0.383 38.519 39.000 -0.164 0.000 0.987 101 F HN 0.191 nan 8.300 nan 0.000 0.475 102 S N 0.012 115.592 115.700 -0.198 0.000 2.423 102 S HA -0.129 4.342 4.470 0.002 0.000 0.231 102 S C 1.739 176.139 174.600 -0.334 0.000 1.014 102 S CA 1.105 59.147 58.200 -0.263 0.000 0.965 102 S CB -0.232 62.881 63.200 -0.145 0.000 0.785 102 S HN 0.297 nan 8.310 nan 0.000 0.495 103 M N 0.191 119.532 119.600 -0.432 0.000 2.561 103 M HA 0.210 4.691 4.480 0.002 0.000 0.238 103 M C 1.562 177.730 176.300 -0.219 0.000 1.131 103 M CA 0.424 55.532 55.300 -0.319 0.000 1.046 103 M CB -0.946 31.446 32.600 -0.347 0.000 1.532 103 M HN 0.467 nan 8.290 nan 0.000 0.497 104 G N 1.068 109.681 108.800 -0.312 0.000 2.144 104 G HA2 -0.230 3.732 3.960 0.002 0.000 0.218 104 G HA3 -0.230 3.732 3.960 0.002 0.000 0.218 104 G C 0.238 175.029 174.900 -0.183 0.000 0.988 104 G CA -0.037 44.927 45.100 -0.226 0.000 0.659 104 G HN 0.444 nan 8.290 nan 0.000 0.522 105 K N 1.050 121.267 120.400 -0.305 0.000 2.412 105 K HA 0.287 4.608 4.320 0.002 0.000 0.284 105 K C 0.296 176.842 176.600 -0.091 0.000 1.046 105 K CA -0.133 56.029 56.287 -0.208 0.000 0.999 105 K CB 0.266 32.480 32.500 -0.476 0.000 0.941 105 K HN 0.004 nan 8.250 nan 0.000 0.474 106 K N 2.176 122.567 120.400 -0.015 0.000 2.144 106 K HA 0.131 4.452 4.320 0.002 0.000 0.270 106 K C -0.252 176.367 176.600 0.032 0.000 1.005 106 K CA -0.409 55.885 56.287 0.011 0.000 0.932 106 K CB 1.458 33.971 32.500 0.021 0.000 1.021 106 K HN 0.560 nan 8.250 nan 0.000 0.462 107 S N 0.659 116.385 115.700 0.043 0.000 2.626 107 S HA 0.109 4.581 4.470 0.002 0.000 0.303 107 S C 1.219 175.838 174.600 0.032 0.000 1.256 107 S CA 0.927 59.151 58.200 0.040 0.000 1.069 107 S CB -0.224 62.998 63.200 0.038 0.000 0.807 107 S HN 0.825 nan 8.310 nan 0.000 0.500 108 G N 2.467 111.286 108.800 0.032 0.000 2.168 108 G HA2 -0.242 3.719 3.960 0.002 0.000 0.257 108 G HA3 -0.242 3.719 3.960 0.002 0.000 0.257 108 G C -0.118 174.799 174.900 0.029 0.000 0.997 108 G CA 0.240 45.357 45.100 0.028 0.000 0.708 108 G HN 0.530 nan 8.290 nan 0.000 0.520 109 K N 0.304 120.726 120.400 0.036 0.000 2.318 109 K HA 0.412 4.733 4.320 0.002 0.000 0.249 109 K C 0.632 177.250 176.600 0.030 0.000 0.942 109 K CA -0.761 55.543 56.287 0.029 0.000 0.808 109 K CB 1.963 34.484 32.500 0.035 0.000 1.189 109 K HN 0.541 nan 8.250 nan 0.000 0.428 110 K N 1.033 121.409 120.400 -0.040 0.000 2.138 110 K HA 0.404 4.725 4.320 0.002 0.000 0.251 110 K C -0.170 176.270 176.600 -0.267 0.000 1.015 110 K CA -0.352 55.859 56.287 -0.126 0.000 0.917 110 K CB 0.295 32.657 32.500 -0.231 0.000 1.021 110 K HN 0.458 nan 8.250 nan 0.000 0.485 111 F N -1.518 118.144 119.950 -0.480 0.000 2.611 111 F HA 0.686 5.214 4.527 0.001 0.000 0.324 111 F C -1.426 173.987 175.800 -0.645 0.000 1.061 111 F CA -1.521 56.148 58.000 -0.551 0.000 0.954 111 F CB 1.075 39.974 39.000 -0.169 0.000 1.301 111 F HN 0.288 nan 8.300 nan 0.000 0.482 112 F N 1.163 121.256 119.950 0.238 0.000 2.522 112 F HA 0.805 5.333 4.527 0.002 0.000 0.324 112 F C -0.568 175.365 175.800 0.222 0.000 1.077 112 F CA -1.295 56.779 58.000 0.125 0.000 0.944 112 F CB 2.107 41.148 39.000 0.068 0.000 1.175 112 F HN 0.433 nan 8.300 nan 0.000 0.468 113 V N 0.716 120.845 119.914 0.359 0.000 2.971 113 V HA 0.772 4.893 4.120 0.002 0.000 0.309 113 V C -0.645 175.541 176.094 0.153 0.000 1.130 113 V CA -0.670 61.796 62.300 0.276 0.000 0.964 113 V CB 2.272 34.312 31.823 0.361 0.000 1.029 113 V HN 0.865 nan 8.190 nan 0.000 0.427 114 T N 1.054 115.621 114.554 0.022 0.000 2.894 114 T HA 0.393 4.744 4.350 0.002 0.000 0.309 114 T C -0.121 174.460 174.700 -0.199 0.000 1.208 114 T CA -0.254 61.782 62.100 -0.107 0.000 1.016 114 T CB 1.674 70.398 68.868 -0.240 0.000 1.192 114 T HN 0.889 nan 8.240 nan 0.000 0.491 115 N N 1.655 120.279 118.700 -0.127 0.000 2.205 115 N HA 0.095 4.836 4.740 0.002 0.000 0.201 115 N C 0.391 175.913 175.510 0.021 0.000 1.128 115 N CA 0.035 53.065 53.050 -0.033 0.000 0.867 115 N CB -0.342 38.170 38.487 0.041 0.000 0.996 115 N HN 0.815 nan 8.380 nan 0.000 0.503 116 H N -1.103 118.005 119.070 0.063 0.000 3.211 116 H HA -0.171 4.386 4.556 0.002 0.000 0.240 116 H C -0.513 174.840 175.328 0.042 0.000 1.148 116 H CA 1.195 57.272 56.048 0.049 0.000 1.160 116 H CB -1.639 28.146 29.762 0.040 0.000 1.232 116 H HN 0.647 nan 8.280 nan 0.000 0.321 117 E N 1.232 121.496 120.200 0.107 0.000 2.283 117 E HA 0.359 4.710 4.350 0.002 0.000 0.278 117 E C 0.032 176.678 176.600 0.077 0.000 1.027 117 E CA -0.520 55.931 56.400 0.085 0.000 0.843 117 E CB 0.868 30.608 29.700 0.067 0.000 1.062 117 E HN 0.230 nan 8.360 nan 0.000 0.401 118 R N 4.376 124.914 120.500 0.062 0.000 2.368 118 R HA 0.517 4.858 4.340 0.002 0.000 0.302 118 R C -0.137 176.205 176.300 0.071 0.000 1.002 118 R CA -0.290 55.842 56.100 0.053 0.000 0.929 118 R CB 1.238 31.536 30.300 -0.004 0.000 1.073 118 R HN 0.593 nan 8.270 nan 0.000 0.464 119 M N -0.086 119.593 119.600 0.132 0.000 2.732 119 M HA 0.517 4.998 4.480 0.002 0.000 0.272 119 M C -2.990 173.483 176.300 0.288 0.000 1.203 119 M CA -2.531 52.859 55.300 0.149 0.000 0.841 119 M CB 2.229 34.891 32.600 0.104 0.000 1.685 119 M HN 0.156 nan 8.290 nan 0.000 0.492 120 P HA 0.124 nan 4.420 nan 0.000 0.270 120 P C -0.020 177.339 177.300 0.098 0.000 1.223 120 P CA -0.244 63.004 63.100 0.246 0.000 0.785 120 P CB 0.300 32.071 31.700 0.119 0.000 0.923 121 F N 2.398 122.091 119.950 -0.429 0.000 2.120 121 F HA -0.264 4.264 4.527 0.002 0.000 0.300 121 F C 2.200 177.803 175.800 -0.328 0.000 1.095 121 F CA 2.544 60.055 58.000 -0.816 0.000 1.249 121 F CB -0.938 37.377 39.000 -1.142 0.000 0.995 121 F HN 0.307 nan 8.300 nan 0.000 0.480 122 S N -0.118 115.412 115.700 -0.284 0.000 2.400 122 S HA -0.207 4.264 4.470 0.002 0.000 0.232 122 S C 2.007 176.448 174.600 -0.264 0.000 1.025 122 S CA 1.076 59.099 58.200 -0.294 0.000 0.993 122 S CB -0.545 62.593 63.200 -0.104 0.000 0.808 122 S HN 0.348 nan 8.310 nan 0.000 0.478 123 K N 1.187 121.486 120.400 -0.168 0.000 2.062 123 K HA 0.131 4.452 4.320 0.002 0.000 0.205 123 K C 2.311 178.832 176.600 -0.132 0.000 1.051 123 K CA 1.086 57.311 56.287 -0.104 0.000 0.941 123 K CB -1.063 31.421 32.500 -0.027 0.000 0.719 123 K HN 0.409 nan 8.250 nan 0.000 0.440 124 V N 2.192 122.004 119.914 -0.168 0.000 2.295 124 V HA -0.233 3.888 4.120 0.002 0.000 0.246 124 V C 2.364 178.309 176.094 -0.248 0.000 1.049 124 V CA 1.658 63.872 62.300 -0.143 0.000 1.024 124 V CB -0.433 31.352 31.823 -0.063 0.000 0.648 124 V HN 0.305 nan 8.190 nan 0.000 0.447 125 K N 0.277 120.394 120.400 -0.472 0.000 2.032 125 K HA -0.199 4.122 4.320 0.002 0.000 0.209 125 K C 2.342 178.803 176.600 -0.232 0.000 1.048 125 K CA 1.652 57.687 56.287 -0.420 0.000 0.927 125 K CB -0.489 31.665 32.500 -0.575 0.000 0.712 125 K HN 0.487 nan 8.250 nan 0.000 0.441 126 A N 1.533 124.234 122.820 -0.197 0.000 1.877 126 A HA -0.172 4.149 4.320 0.002 0.000 0.216 126 A C 2.115 179.651 177.584 -0.080 0.000 1.186 126 A CA 1.181 53.148 52.037 -0.117 0.000 0.620 126 A CB -0.572 18.371 19.000 -0.095 0.000 0.822 126 A HN 0.216 nan 8.150 nan 0.000 0.443 127 L N 0.055 121.233 121.223 -0.074 0.000 1.970 127 L HA -0.188 4.154 4.340 0.002 0.000 0.212 127 L C 2.556 179.412 176.870 -0.023 0.000 1.071 127 L CA 2.318 57.139 54.840 -0.033 0.000 0.751 127 L CB -1.094 40.954 42.059 -0.018 0.000 0.889 127 L HN 0.497 nan 8.230 nan 0.000 0.432 128 c N -1.454 117.110 118.600 -0.060 0.000 2.429 128 c HA -0.139 4.433 4.570 0.002 0.000 0.277 128 c C 3.191 177.236 174.090 -0.075 0.000 1.262 128 c CA 1.124 57.404 56.329 -0.082 0.000 1.733 128 c CB -1.154 41.259 42.510 -0.162 0.000 2.010 128 c HN 0.740 nan 8.230 nan 0.000 0.483 129 S N 0.307 115.959 115.700 -0.081 0.000 2.359 129 S HA -0.246 4.225 4.470 0.002 0.000 0.224 129 S C 1.961 176.550 174.600 -0.018 0.000 1.035 129 S CA 1.989 60.153 58.200 -0.059 0.000 1.018 129 S CB -0.445 62.714 63.200 -0.068 0.000 0.876 129 S HN 0.748 nan 8.310 nan 0.000 0.448 130 E N 0.031 120.225 120.200 -0.010 0.000 2.153 130 E HA -0.087 4.264 4.350 0.002 0.000 0.194 130 E C 1.563 178.187 176.600 0.040 0.000 0.988 130 E CA 0.969 57.374 56.400 0.009 0.000 0.811 130 E CB -0.124 29.579 29.700 0.004 0.000 0.746 130 E HN 0.564 nan 8.360 nan 0.000 0.466 131 L N 0.075 121.345 121.223 0.079 0.000 2.591 131 L HA 0.174 4.516 4.340 0.002 0.000 0.228 131 L C 0.392 177.402 176.870 0.234 0.000 1.133 131 L CA 0.091 55.030 54.840 0.166 0.000 0.880 131 L CB -0.090 42.145 42.059 0.294 0.000 1.033 131 L HN 0.105 nan 8.230 nan 0.000 0.450 132 R N -0.143 120.431 120.500 0.124 0.000 3.532 132 R HA -0.140 4.201 4.340 0.002 0.000 0.284 132 R C 0.313 176.671 176.300 0.097 0.000 1.140 132 R CA 0.346 56.506 56.100 0.101 0.000 0.768 132 R CB -2.200 28.165 30.300 0.108 0.000 1.252 132 R HN 0.528 nan 8.270 nan 0.000 0.454 133 G N -0.830 107.926 108.800 -0.074 0.000 3.135 133 G HA2 0.774 4.735 3.960 0.002 0.000 0.278 133 G HA3 0.774 4.735 3.960 0.002 0.000 0.278 133 G C -0.435 174.264 174.900 -0.335 0.000 1.302 133 G CA 0.244 45.068 45.100 -0.459 0.000 0.880 133 G HN 0.204 nan 8.290 nan 0.000 0.574 134 T N -3.326 110.992 114.554 -0.394 0.000 2.841 134 T HA 0.575 4.926 4.350 0.002 0.000 0.296 134 T C -0.501 174.083 174.700 -0.193 0.000 1.166 134 T CA -0.560 61.410 62.100 -0.216 0.000 1.007 134 T CB 1.260 70.051 68.868 -0.128 0.000 1.253 134 T HN 0.714 nan 8.240 nan 0.000 0.511 135 V N 2.013 121.867 119.914 -0.100 0.000 2.599 135 V HA 0.433 4.554 4.120 0.002 0.000 0.300 135 V C 1.512 177.607 176.094 0.003 0.000 1.034 135 V CA -0.047 62.236 62.300 -0.029 0.000 1.115 135 V CB -0.223 31.639 31.823 0.064 0.000 0.934 135 V HN 1.282 nan 8.190 nan 0.000 0.485 136 A N 6.725 129.556 122.820 0.017 0.000 2.584 136 A HA 0.294 4.615 4.320 0.002 0.000 0.239 136 A C -0.137 177.457 177.584 0.017 0.000 1.043 136 A CA 0.439 52.509 52.037 0.055 0.000 0.756 136 A CB -0.395 18.597 19.000 -0.013 0.000 0.963 136 A HN 0.746 nan 8.150 nan 0.000 0.511 137 I N 4.641 125.257 120.570 0.076 0.000 2.439 137 I HA 0.272 4.443 4.170 0.002 0.000 0.283 137 I C -2.521 173.659 176.117 0.105 0.000 1.023 137 I CA -2.072 59.273 61.300 0.074 0.000 1.100 137 I CB 2.466 40.528 38.000 0.104 0.000 1.238 137 I HN 0.367 nan 8.210 nan 0.000 0.445 138 P HA 0.261 nan 4.420 nan 0.000 0.281 138 P C 0.084 177.567 177.300 0.305 0.000 1.286 138 P CA -0.494 62.729 63.100 0.204 0.000 0.772 138 P CB 0.711 32.651 31.700 0.399 0.000 0.862 139 R N 2.273 122.835 120.500 0.103 0.000 2.265 139 R HA 0.175 4.517 4.340 0.002 0.000 0.194 139 R C 0.345 176.476 176.300 -0.282 0.000 0.931 139 R CA 0.509 56.635 56.100 0.044 0.000 1.032 139 R CB -0.360 29.928 30.300 -0.020 0.000 0.980 139 R HN 0.634 nan 8.270 nan 0.000 0.497 140 N N -2.804 115.526 118.700 -0.615 0.000 3.106 140 N HA 0.221 4.962 4.740 0.002 0.000 0.253 140 N C 0.091 175.081 175.510 -0.867 0.000 1.506 140 N CA -0.095 52.294 53.050 -1.103 0.000 0.876 140 N CB 0.209 38.431 38.487 -0.443 0.000 1.452 140 N HN -0.213 nan 8.380 nan 0.000 0.542 141 A N -0.412 122.058 122.820 -0.583 0.000 1.933 141 A HA -0.200 4.121 4.320 0.002 0.000 0.218 141 A C 1.766 179.304 177.584 -0.078 0.000 1.175 141 A CA 1.946 53.890 52.037 -0.154 0.000 0.628 141 A CB -1.021 17.956 19.000 -0.038 0.000 0.814 141 A HN 0.830 nan 8.150 nan 0.000 0.444 142 E N 0.040 120.188 120.200 -0.087 0.000 2.031 142 E HA -0.239 4.112 4.350 0.002 0.000 0.193 142 E C 1.865 178.473 176.600 0.014 0.000 0.994 142 E CA 1.470 57.858 56.400 -0.021 0.000 0.800 142 E CB -0.209 29.485 29.700 -0.009 0.000 0.752 142 E HN 0.746 nan 8.360 nan 0.000 0.447 143 E N 0.148 120.355 120.200 0.011 0.000 2.110 143 E HA -0.193 4.158 4.350 0.002 0.000 0.193 143 E C 1.983 178.546 176.600 -0.061 0.000 0.988 143 E CA 1.051 57.497 56.400 0.076 0.000 0.804 143 E CB -0.161 29.619 29.700 0.135 0.000 0.745 143 E HN 0.230 nan 8.360 nan 0.000 0.458 144 N N 1.313 120.004 118.700 -0.014 0.000 2.120 144 N HA -0.200 4.542 4.740 0.002 0.000 0.188 144 N C 1.701 177.206 175.510 -0.008 0.000 1.024 144 N CA 1.344 54.423 53.050 0.048 0.000 0.852 144 N CB 0.045 38.652 38.487 0.201 0.000 1.003 144 N HN -0.018 nan 8.380 nan 0.000 0.424 145 K N -0.178 120.223 120.400 0.001 0.000 2.057 145 K HA -0.074 4.247 4.320 0.002 0.000 0.207 145 K C 1.862 178.454 176.600 -0.013 0.000 1.049 145 K CA 1.266 57.554 56.287 0.003 0.000 0.931 145 K CB -0.250 32.258 32.500 0.013 0.000 0.714 145 K HN 0.231 nan 8.250 nan 0.000 0.440 146 A N 1.312 124.126 122.820 -0.010 0.000 1.902 146 A HA -0.135 4.186 4.320 0.002 0.000 0.217 146 A C 2.078 179.601 177.584 -0.103 0.000 1.181 146 A CA 1.501 53.556 52.037 0.030 0.000 0.623 146 A CB -0.549 18.580 19.000 0.215 0.000 0.818 146 A HN 0.360 nan 8.150 nan 0.000 0.443 147 I N -0.720 119.628 120.570 -0.370 0.000 2.252 147 I HA -0.288 3.884 4.170 0.002 0.000 0.245 147 I C 2.797 178.816 176.117 -0.163 0.000 1.102 147 I CA 1.694 62.727 61.300 -0.445 0.000 1.385 147 I CB -0.346 37.314 38.000 -0.566 0.000 1.064 147 I HN 0.537 nan 8.210 nan 0.000 0.414 148 Q N 0.959 120.703 119.800 -0.094 0.000 2.061 148 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 148 Q C 2.070 178.070 176.000 -0.001 0.000 0.984 148 Q CA 1.567 57.353 55.803 -0.029 0.000 0.846 148 Q CB 0.090 28.826 28.738 -0.003 0.000 0.902 148 Q HN 0.435 nan 8.270 nan 0.000 0.421 149 E N -0.129 120.075 120.200 0.007 0.000 2.051 149 E HA -0.151 4.200 4.350 0.002 0.000 0.192 149 E C 2.210 178.846 176.600 0.059 0.000 0.991 149 E CA 1.226 57.647 56.400 0.034 0.000 0.799 149 E CB -0.305 29.420 29.700 0.041 0.000 0.748 149 E HN 0.258 nan 8.360 nan 0.000 0.449 150 V N 1.785 121.734 119.914 0.059 0.000 2.261 150 V HA -0.252 3.869 4.120 0.002 0.000 0.246 150 V C 2.486 178.635 176.094 0.091 0.000 1.047 150 V CA 1.957 64.310 62.300 0.088 0.000 1.015 150 V CB -0.924 30.962 31.823 0.105 0.000 0.642 150 V HN 0.264 nan 8.190 nan 0.000 0.446 151 A N -1.501 121.347 122.820 0.047 0.000 1.877 151 A HA -0.201 4.121 4.320 0.002 0.000 0.216 151 A C 1.756 179.415 177.584 0.125 0.000 1.186 151 A CA 2.002 54.076 52.037 0.062 0.000 0.620 151 A CB -0.247 18.759 19.000 0.010 0.000 0.822 151 A HN 0.466 nan 8.150 nan 0.000 0.443 152 K N -1.614 118.836 120.400 0.084 0.000 3.584 152 K HA -0.169 4.152 4.320 0.002 0.000 0.300 152 K C 0.420 177.052 176.600 0.052 0.000 1.285 152 K CA 1.823 58.153 56.287 0.071 0.000 1.008 152 K CB -2.642 29.912 32.500 0.089 0.000 1.271 152 K HN 0.938 nan 8.250 nan 0.000 0.447 153 T N -3.467 111.121 114.554 0.056 0.000 2.671 153 T HA 0.459 4.810 4.350 0.002 0.000 0.300 153 T C -0.219 174.498 174.700 0.029 0.000 1.238 153 T CA -0.222 61.903 62.100 0.043 0.000 1.020 153 T CB 1.788 70.688 68.868 0.054 0.000 1.503 153 T HN 0.153 nan 8.240 nan 0.000 0.497 154 S N 0.121 115.843 115.700 0.036 0.000 2.549 154 S HA 0.580 5.052 4.470 0.002 0.000 0.286 154 S C 0.088 174.677 174.600 -0.018 0.000 1.314 154 S CA -0.290 57.911 58.200 0.002 0.000 1.062 154 S CB -0.209 63.033 63.200 0.070 0.000 0.865 154 S HN 1.590 nan 8.310 nan 0.000 0.498 155 A N 2.662 125.403 122.820 -0.131 0.000 2.549 155 A HA 0.695 5.016 4.320 0.002 0.000 0.297 155 A C -0.688 176.786 177.584 -0.183 0.000 1.061 155 A CA -0.950 51.019 52.037 -0.113 0.000 0.690 155 A CB 0.737 19.715 19.000 -0.037 0.000 1.287 155 A HN 0.755 nan 8.150 nan 0.000 0.402 156 F N 0.965 120.925 119.950 0.017 0.000 2.459 156 F HA 0.429 4.957 4.527 0.002 0.000 0.346 156 F C 0.554 176.322 175.800 -0.053 0.000 1.128 156 F CA 0.415 58.417 58.000 0.003 0.000 1.268 156 F CB 0.697 39.841 39.000 0.240 0.000 1.161 156 F HN 0.351 nan 8.300 nan 0.000 0.583 157 L N 1.260 122.534 121.223 0.085 0.000 2.322 157 L HA 0.474 4.815 4.340 0.002 0.000 0.269 157 L C 0.840 177.750 176.870 0.066 0.000 1.012 157 L CA -0.957 53.836 54.840 -0.079 0.000 0.815 157 L CB 1.540 43.335 42.059 -0.440 0.000 1.295 157 L HN 0.722 nan 8.230 nan 0.000 0.438 158 G N 2.488 111.337 108.800 0.082 0.000 3.353 158 G HA2 0.418 4.380 3.960 0.002 0.000 0.247 158 G HA3 0.418 4.380 3.960 0.002 0.000 0.247 158 G C -0.159 174.825 174.900 0.139 0.000 1.025 158 G CA 0.108 45.317 45.100 0.182 0.000 1.863 158 G HN 0.330 nan 8.290 nan 0.000 0.635 159 I N 0.868 121.445 120.570 0.012 0.000 2.569 159 I HA 0.497 4.669 4.170 0.002 0.000 0.290 159 I C -0.233 175.885 176.117 0.002 0.000 1.088 159 I CA -0.664 60.624 61.300 -0.021 0.000 1.047 159 I CB 2.743 40.639 38.000 -0.173 0.000 1.237 159 I HN 0.207 nan 8.210 nan 0.000 0.421 160 T N 0.165 114.765 114.554 0.077 0.000 2.853 160 T HA 0.358 4.709 4.350 0.002 0.000 0.311 160 T C -0.990 173.629 174.700 -0.136 0.000 1.307 160 T CA -0.742 61.368 62.100 0.017 0.000 1.019 160 T CB 2.104 70.863 68.868 -0.181 0.000 1.264 160 T HN 0.647 nan 8.240 nan 0.000 0.497 161 D N -0.245 119.877 120.400 -0.464 0.000 2.670 161 D HA 0.180 4.821 4.640 0.002 0.000 0.255 161 D C 0.656 176.752 176.300 -0.340 0.000 1.286 161 D CA -0.429 53.187 54.000 -0.640 0.000 0.830 161 D CB 0.198 40.198 40.800 -1.334 0.000 1.065 161 D HN 0.769 nan 8.370 nan 0.000 0.486 162 E N -0.001 120.075 120.200 -0.206 0.000 2.110 162 E HA -0.107 4.244 4.350 0.002 0.000 0.193 162 E C 1.894 178.436 176.600 -0.097 0.000 0.988 162 E CA 0.943 57.269 56.400 -0.124 0.000 0.804 162 E CB 0.309 29.967 29.700 -0.069 0.000 0.745 162 E HN 0.139 nan 8.360 nan 0.000 0.458 163 V N 0.503 120.362 119.914 -0.091 0.000 2.358 163 V HA -0.108 4.013 4.120 0.002 0.000 0.246 163 V C 0.900 176.949 176.094 -0.075 0.000 1.047 163 V CA 1.366 63.627 62.300 -0.065 0.000 1.035 163 V CB -0.005 31.792 31.823 -0.044 0.000 0.658 163 V HN 0.158 nan 8.190 nan 0.000 0.452 164 T N 0.113 114.603 114.554 -0.106 0.000 3.066 164 T HA 0.284 4.636 4.350 0.002 0.000 0.318 164 T C -0.727 173.882 174.700 -0.152 0.000 0.979 164 T CA -0.477 61.563 62.100 -0.101 0.000 1.025 164 T CB 1.753 70.577 68.868 -0.075 0.000 1.002 164 T HN 0.271 nan 8.240 nan 0.000 0.453 165 E N 1.804 121.919 120.200 -0.142 0.000 2.652 165 E HA 0.284 4.636 4.350 0.002 0.000 0.255 165 E C 1.441 177.938 176.600 -0.172 0.000 0.952 165 E CA 1.928 58.226 56.400 -0.171 0.000 0.947 165 E CB -0.335 29.297 29.700 -0.113 0.000 0.912 165 E HN 0.951 nan 8.360 nan 0.000 0.489 166 G N 3.567 112.219 108.800 -0.247 0.000 2.268 166 G HA2 -0.332 3.629 3.960 0.002 0.000 0.240 166 G HA3 -0.332 3.629 3.960 0.002 0.000 0.240 166 G C 0.185 175.004 174.900 -0.135 0.000 1.010 166 G CA 0.374 45.380 45.100 -0.156 0.000 0.618 166 G HN 0.656 nan 8.290 nan 0.000 0.516 167 Q N 0.964 120.644 119.800 -0.201 0.000 2.466 167 Q HA 0.675 5.016 4.340 0.002 0.000 0.242 167 Q C -0.446 175.450 176.000 -0.173 0.000 1.046 167 Q CA -0.831 54.913 55.803 -0.099 0.000 0.841 167 Q CB -0.267 28.434 28.738 -0.062 0.000 1.193 167 Q HN 0.217 nan 8.270 nan 0.000 0.508 168 F N 3.611 123.568 119.950 0.011 0.000 2.443 168 F HA 0.360 4.888 4.527 0.002 0.000 0.353 168 F C 0.467 176.211 175.800 -0.094 0.000 1.101 168 F CA 0.155 58.151 58.000 -0.006 0.000 1.226 168 F CB 0.664 39.724 39.000 0.100 0.000 1.140 168 F HN 0.341 nan 8.300 nan 0.000 0.557 169 M N 3.110 122.715 119.600 0.008 0.000 2.572 169 M HA 0.325 4.806 4.480 0.002 0.000 0.299 169 M C -1.010 175.227 176.300 -0.105 0.000 1.205 169 M CA -1.032 54.223 55.300 -0.075 0.000 0.876 169 M CB 1.814 34.411 32.600 -0.004 0.000 1.728 169 M HN 0.422 nan 8.290 nan 0.000 0.458 170 Y N 0.095 120.457 120.300 0.103 0.000 2.397 170 Y HA 0.142 4.694 4.550 0.003 0.000 0.335 170 Y C 1.734 177.677 175.900 0.071 0.000 1.213 170 Y CA -0.424 57.725 58.100 0.082 0.000 1.391 170 Y CB 0.498 39.001 38.460 0.071 0.000 1.293 170 Y HN 0.547 nan 8.280 nan 0.000 0.557 171 V N -1.293 118.758 119.914 0.228 0.000 2.594 171 V HA -0.220 3.901 4.120 0.002 0.000 0.253 171 V C 1.318 177.486 176.094 0.123 0.000 1.069 171 V CA 2.107 64.505 62.300 0.164 0.000 1.082 171 V CB -1.329 30.599 31.823 0.176 0.000 0.680 171 V HN 0.959 nan 8.190 nan 0.000 0.469 172 T N -2.252 112.383 114.554 0.135 0.000 3.107 172 T HA 0.547 4.898 4.350 0.002 0.000 0.249 172 T C 0.940 175.697 174.700 0.095 0.000 1.096 172 T CA 0.450 62.598 62.100 0.080 0.000 1.012 172 T CB -0.259 68.630 68.868 0.035 0.000 0.977 172 T HN 1.823 nan 8.240 nan 0.000 0.527 173 G N -0.672 108.220 108.800 0.153 0.000 2.742 173 G HA2 0.475 4.436 3.960 0.002 0.000 0.686 173 G HA3 0.475 4.436 3.960 0.002 0.000 0.686 173 G C -0.063 174.976 174.900 0.231 0.000 1.220 173 G CA -0.547 44.641 45.100 0.146 0.000 0.783 173 G HN 1.743 nan 8.290 nan 0.000 0.646 174 G N 0.413 109.331 108.800 0.197 0.000 2.675 174 G HA2 0.306 4.268 3.960 0.002 0.000 0.686 174 G HA3 0.306 4.268 3.960 0.002 0.000 0.686 174 G C -0.140 174.897 174.900 0.230 0.000 1.215 174 G CA 0.007 45.250 45.100 0.239 0.000 0.777 174 G HN 1.115 nan 8.290 nan 0.000 0.638 175 R N -0.096 120.500 120.500 0.161 0.000 2.594 175 R HA 0.403 4.745 4.340 0.002 0.000 0.272 175 R C 0.803 177.124 176.300 0.034 0.000 1.074 175 R CA -0.736 55.408 56.100 0.074 0.000 1.105 175 R CB 0.884 31.235 30.300 0.085 0.000 1.008 175 R HN 0.654 nan 8.270 nan 0.000 0.472 176 L N 2.472 123.611 121.223 -0.141 0.000 2.490 176 L HA -0.043 4.299 4.340 0.002 0.000 0.274 176 L C 0.893 177.834 176.870 0.118 0.000 1.201 176 L CA 1.120 55.835 54.840 -0.208 0.000 0.869 176 L CB 0.872 42.897 42.059 -0.057 0.000 1.123 176 L HN 0.887 nan 8.230 nan 0.000 0.484 177 T N 1.942 116.662 114.554 0.277 0.000 3.330 177 T HA 0.153 4.504 4.350 0.002 0.000 0.185 177 T C 0.362 175.184 174.700 0.204 0.000 0.874 177 T CA 0.072 62.315 62.100 0.239 0.000 1.268 177 T CB -0.819 68.209 68.868 0.267 0.000 1.866 177 T HN 0.405 nan 8.240 nan 0.000 0.395 178 Y N 3.775 124.164 120.300 0.148 0.000 2.811 178 Y HA 0.367 4.919 4.550 0.004 0.000 0.334 178 Y C 0.113 175.995 175.900 -0.030 0.000 1.247 178 Y CA 0.228 58.357 58.100 0.047 0.000 1.526 178 Y CB 0.271 38.768 38.460 0.062 0.000 1.284 178 Y HN 0.748 nan 8.280 nan 0.000 0.586 179 S N 3.443 118.429 115.700 -1.190 0.000 2.618 179 S HA 0.437 4.909 4.470 0.002 0.000 0.277 179 S C -1.066 172.315 174.600 -2.033 0.000 1.138 179 S CA -1.033 56.217 58.200 -1.584 0.000 0.844 179 S CB 1.876 64.571 63.200 -0.843 0.000 1.127 179 S HN 0.713 nan 8.310 nan 0.000 0.474 180 N N -0.167 116.961 118.700 -2.619 0.000 2.622 180 N HA 0.299 5.041 4.740 0.002 0.000 0.293 180 N C -1.801 172.987 175.510 -1.205 0.000 1.788 180 N CA -0.489 51.551 53.050 -1.683 0.000 0.860 180 N CB 0.110 37.695 38.487 -1.502 0.000 1.388 180 N HN 0.715 nan 8.380 nan 0.000 0.496 181 W N 1.863 122.763 121.300 -0.667 0.000 2.193 181 W HA 0.203 4.864 4.660 0.003 0.000 0.338 181 W C 1.023 177.422 176.519 -0.199 0.000 1.310 181 W CA -0.403 56.772 57.345 -0.283 0.000 1.243 181 W CB 0.676 30.011 29.460 -0.209 0.000 1.165 181 W HN -0.132 nan 8.180 nan 0.000 0.566 182 K N 2.244 122.754 120.400 0.183 0.000 2.180 182 K HA 0.061 4.382 4.320 0.002 0.000 0.251 182 K C 0.334 176.970 176.600 0.060 0.000 1.014 182 K CA -0.722 55.611 56.287 0.076 0.000 0.913 182 K CB 0.405 32.949 32.500 0.074 0.000 1.008 182 K HN 0.330 nan 8.250 nan 0.000 0.490 183 K N 1.577 121.985 120.400 0.014 0.000 2.485 183 K HA -0.164 4.157 4.320 0.002 0.000 0.277 183 K C -0.530 176.060 176.600 -0.017 0.000 0.990 183 K CA 0.636 56.919 56.287 -0.006 0.000 0.994 183 K CB 0.248 32.739 32.500 -0.014 0.000 0.906 183 K HN 0.610 nan 8.250 nan 0.000 0.488 184 D N 0.974 121.350 120.400 -0.040 0.000 3.077 184 D HA -0.147 4.494 4.640 0.002 0.000 0.212 184 D C -0.738 175.509 176.300 -0.088 0.000 1.125 184 D CA 1.180 55.144 54.000 -0.059 0.000 0.970 184 D CB -0.393 40.380 40.800 -0.045 0.000 1.110 184 D HN 0.592 nan 8.370 nan 0.000 0.419 185 E N 0.087 120.222 120.200 -0.109 0.000 2.277 185 E HA 0.461 4.812 4.350 0.002 0.000 0.266 185 E C -2.233 174.016 176.600 -0.584 0.000 0.901 185 E CA -1.550 54.728 56.400 -0.204 0.000 0.782 185 E CB 2.190 31.902 29.700 0.020 0.000 1.228 185 E HN 0.004 nan 8.360 nan 0.000 0.424 186 P HA 0.171 nan 4.420 nan 0.000 0.276 186 P C -0.049 177.072 177.300 -0.298 0.000 1.244 186 P CA -0.203 62.462 63.100 -0.726 0.000 0.801 186 P CB 0.845 31.927 31.700 -1.031 0.000 1.006 187 N N -0.300 118.330 118.700 -0.118 0.000 2.143 187 N HA -0.012 4.730 4.740 0.002 0.000 0.229 187 N C -0.040 175.490 175.510 0.034 0.000 1.294 187 N CA -0.148 52.880 53.050 -0.036 0.000 0.883 187 N CB -0.885 37.596 38.487 -0.010 0.000 1.148 187 N HN 0.275 nan 8.380 nan 0.000 0.511 188 D N 1.399 121.830 120.400 0.051 0.000 2.720 188 D HA -0.284 4.357 4.640 0.002 0.000 0.229 188 D C -0.496 175.851 176.300 0.078 0.000 1.198 188 D CA 0.714 54.749 54.000 0.059 0.000 0.639 188 D CB -1.662 39.144 40.800 0.010 0.000 1.003 188 D HN 0.522 nan 8.370 nan 0.000 0.411 189 H N -0.027 119.047 119.070 0.007 0.000 3.001 189 H HA 0.305 4.862 4.556 0.002 0.000 0.334 189 H C 1.655 176.988 175.328 0.009 0.000 1.034 189 H CA 1.456 57.508 56.048 0.006 0.000 1.420 189 H CB 0.244 30.014 29.762 0.013 0.000 1.405 189 H HN 0.562 nan 8.280 nan 0.000 0.593 190 G N 3.099 111.558 108.800 -0.569 0.000 2.583 190 G HA2 -0.427 3.535 3.960 0.002 0.000 0.292 190 G HA3 -0.427 3.535 3.960 0.002 0.000 0.292 190 G C 1.248 176.048 174.900 -0.166 0.000 1.203 190 G CA 1.155 46.011 45.100 -0.407 0.000 0.987 190 G HN 0.835 nan 8.290 nan 0.000 0.554 191 S N 0.429 116.064 115.700 -0.108 0.000 2.469 191 S HA 0.385 4.856 4.470 0.002 0.000 0.238 191 S C 1.570 176.148 174.600 -0.038 0.000 0.998 191 S CA 1.396 59.562 58.200 -0.057 0.000 0.957 191 S CB -0.297 62.883 63.200 -0.034 0.000 0.764 191 S HN 2.730 nan 8.310 nan 0.000 0.514 192 G N -0.238 108.545 108.800 -0.029 0.000 2.316 192 G HA2 0.311 4.272 3.960 0.002 0.000 0.468 192 G HA3 0.311 4.272 3.960 0.002 0.000 0.468 192 G C -1.878 173.042 174.900 0.032 0.000 1.523 192 G CA -1.069 44.029 45.100 -0.004 0.000 0.972 192 G HN 0.200 nan 8.290 nan 0.000 0.667 193 E N 0.352 120.580 120.200 0.047 0.000 2.302 193 E HA 0.388 4.739 4.350 0.002 0.000 0.263 193 E C -0.964 175.682 176.600 0.076 0.000 0.897 193 E CA -0.735 55.716 56.400 0.085 0.000 0.809 193 E CB 1.938 31.715 29.700 0.128 0.000 1.270 193 E HN 0.344 nan 8.360 nan 0.000 0.410 194 D N 0.959 121.381 120.400 0.036 0.000 2.433 194 D HA 0.125 4.766 4.640 0.002 0.000 0.211 194 D C 0.041 176.338 176.300 -0.006 0.000 1.114 194 D CA 0.182 54.165 54.000 -0.029 0.000 0.837 194 D CB 0.444 41.185 40.800 -0.098 0.000 0.984 194 D HN 0.236 nan 8.370 nan 0.000 0.505 195 c N -0.035 118.575 118.600 0.017 0.000 2.423 195 c HA 0.747 5.318 4.570 0.002 0.000 0.378 195 c C 0.047 174.204 174.090 0.111 0.000 1.244 195 c CA -0.622 55.649 56.329 -0.095 0.000 1.978 195 c CB 2.127 44.458 42.510 -0.299 0.000 2.252 195 c HN -0.092 nan 8.230 nan 0.000 0.526 196 V N 1.233 121.164 119.914 0.028 0.000 2.638 196 V HA 0.644 4.765 4.120 0.002 0.000 0.306 196 V C -0.175 175.841 176.094 -0.130 0.000 1.052 196 V CA -0.288 61.983 62.300 -0.049 0.000 0.885 196 V CB 2.057 33.720 31.823 -0.267 0.000 0.999 196 V HN 1.045 nan 8.190 nan 0.000 0.424 197 T N 2.018 116.428 114.554 -0.239 0.000 2.863 197 T HA 0.740 5.091 4.350 0.002 0.000 0.285 197 T C -0.530 173.986 174.700 -0.308 0.000 1.009 197 T CA -0.508 61.369 62.100 -0.372 0.000 0.989 197 T CB 1.957 70.442 68.868 -0.637 0.000 1.004 197 T HN 0.621 nan 8.240 nan 0.000 0.455 198 I N 4.220 124.617 120.570 -0.288 0.000 2.395 198 I HA 0.535 4.706 4.170 0.002 0.000 0.289 198 I C 0.304 176.374 176.117 -0.079 0.000 1.023 198 I CA -0.515 60.700 61.300 -0.143 0.000 1.350 198 I CB 0.550 38.472 38.000 -0.129 0.000 1.409 198 I HN 0.784 nan 8.210 nan 0.000 0.507 199 V N 3.080 122.992 119.914 -0.003 0.000 6.652 199 V HA 0.512 4.634 4.120 0.002 0.000 0.274 199 V C -0.430 175.673 176.094 0.016 0.000 1.662 199 V CA -0.466 61.829 62.300 -0.009 0.000 0.592 199 V CB -0.100 31.717 31.823 -0.011 0.000 1.533 199 V HN 0.675 nan 8.190 nan 0.000 0.374 200 D N 1.136 121.546 120.400 0.017 0.000 2.425 200 D HA 0.363 5.004 4.640 0.002 0.000 0.247 200 D C 0.108 176.419 176.300 0.017 0.000 1.147 200 D CA 1.102 55.111 54.000 0.015 0.000 0.879 200 D CB -0.020 40.787 40.800 0.011 0.000 1.179 200 D HN 0.758 nan 8.370 nan 0.000 0.456 201 N N 1.447 120.155 118.700 0.013 0.000 2.863 201 N HA -0.211 4.530 4.740 0.002 0.000 0.245 201 N C 1.069 176.589 175.510 0.016 0.000 1.001 201 N CA 1.105 54.160 53.050 0.009 0.000 0.901 201 N CB -1.149 37.338 38.487 0.001 0.000 1.124 201 N HN 0.771 nan 8.380 nan 0.000 0.582 202 G N -1.488 107.332 108.800 0.033 0.000 2.159 202 G HA2 -0.326 3.635 3.960 0.002 0.000 0.256 202 G HA3 -0.326 3.635 3.960 0.002 0.000 0.256 202 G C 0.126 175.090 174.900 0.106 0.000 0.977 202 G CA 0.478 45.617 45.100 0.064 0.000 0.652 202 G HN 0.412 nan 8.290 nan 0.000 0.531 203 L N -0.863 120.396 121.223 0.061 0.000 2.476 203 L HA 0.551 4.892 4.340 0.002 0.000 0.255 203 L C 0.788 177.797 176.870 0.233 0.000 1.218 203 L CA -0.675 54.184 54.840 0.032 0.000 0.819 203 L CB 0.252 42.312 42.059 0.002 0.000 1.119 203 L HN 0.123 nan 8.230 nan 0.000 0.485 204 W N 0.390 121.605 121.300 -0.142 0.000 2.639 204 W HA 0.454 5.115 4.660 0.001 0.000 0.347 204 W C -0.292 176.257 176.519 0.050 0.000 1.067 204 W CA -0.999 56.238 57.345 -0.179 0.000 1.218 204 W CB 0.773 29.894 29.460 -0.565 0.000 1.393 204 W HN 0.299 nan 8.180 nan 0.000 0.557 205 N N 1.572 120.440 118.700 0.280 0.000 2.336 205 N HA 0.177 4.919 4.740 0.002 0.000 0.290 205 N C -1.460 174.200 175.510 0.250 0.000 1.058 205 N CA -0.473 52.737 53.050 0.266 0.000 0.865 205 N CB 1.324 39.870 38.487 0.098 0.000 1.581 205 N HN 0.335 nan 8.380 nan 0.000 0.480 206 D N 2.445 123.020 120.400 0.293 0.000 2.345 206 D HA 0.402 5.043 4.640 0.002 0.000 0.247 206 D C -0.227 176.164 176.300 0.151 0.000 1.108 206 D CA -0.055 54.095 54.000 0.250 0.000 0.894 206 D CB 1.245 42.215 40.800 0.282 0.000 1.203 206 D HN 0.469 nan 8.370 nan 0.000 0.430 207 I N -0.164 120.493 120.570 0.145 0.000 3.195 207 I HA 0.252 4.423 4.170 0.002 0.000 0.313 207 I C -0.674 175.548 176.117 0.176 0.000 1.237 207 I CA -0.721 60.660 61.300 0.134 0.000 0.963 207 I CB 2.248 40.283 38.000 0.059 0.000 1.278 207 I HN 0.439 nan 8.210 nan 0.000 0.460 208 S N 2.149 117.959 115.700 0.183 0.000 2.549 208 S HA 0.042 4.513 4.470 0.002 0.000 0.286 208 S C 1.120 175.869 174.600 0.248 0.000 1.314 208 S CA -0.141 58.161 58.200 0.171 0.000 1.062 208 S CB 0.235 63.526 63.200 0.152 0.000 0.865 208 S HN 0.735 nan 8.310 nan 0.000 0.498 209 c N 4.069 122.749 118.600 0.134 0.000 2.437 209 c HA 0.028 4.599 4.570 0.002 0.000 0.283 209 c C 2.439 176.627 174.090 0.163 0.000 1.424 209 c CA 0.131 56.497 56.329 0.061 0.000 1.782 209 c CB -1.451 41.039 42.510 -0.034 0.000 1.833 209 c HN 0.869 nan 8.230 nan 0.000 0.532 210 Q N 0.848 120.755 119.800 0.179 0.000 2.389 210 Q HA 0.288 4.629 4.340 0.002 0.000 0.204 210 Q C 1.120 177.251 176.000 0.219 0.000 0.944 210 Q CA 0.446 56.347 55.803 0.163 0.000 0.908 210 Q CB -0.228 28.574 28.738 0.107 0.000 1.002 210 Q HN 0.685 nan 8.270 nan 0.000 0.493 211 A N -0.066 122.944 122.820 0.317 0.000 2.366 211 A HA 0.426 4.747 4.320 0.002 0.000 0.249 211 A C -0.098 177.676 177.584 0.316 0.000 1.084 211 A CA -0.299 51.898 52.037 0.266 0.000 0.794 211 A CB 0.542 19.723 19.000 0.302 0.000 1.034 211 A HN 0.132 nan 8.150 nan 0.000 0.491 212 S N 1.439 117.145 115.700 0.011 0.000 2.422 212 S HA 0.528 4.999 4.470 0.002 0.000 0.308 212 S C -0.448 173.894 174.600 -0.429 0.000 1.097 212 S CA -0.426 57.763 58.200 -0.019 0.000 1.099 212 S CB 0.061 63.246 63.200 -0.024 0.000 0.976 212 S HN 0.691 nan 8.310 nan 0.000 0.471 213 H N 0.562 119.602 119.070 -0.050 0.000 2.907 213 H HA 0.360 4.917 4.556 0.002 0.000 0.361 213 H C -0.127 175.169 175.328 -0.055 0.000 1.194 213 H CA -0.681 55.217 56.048 -0.251 0.000 1.152 213 H CB 1.271 30.550 29.762 -0.805 0.000 1.867 213 H HN 0.376 nan 8.280 nan 0.000 0.561 214 T N 1.280 115.874 114.554 0.066 0.000 2.928 214 T HA 0.236 4.587 4.350 0.002 0.000 0.305 214 T C 0.424 175.197 174.700 0.121 0.000 1.035 214 T CA -0.252 61.898 62.100 0.085 0.000 1.145 214 T CB 0.186 69.097 68.868 0.071 0.000 0.963 214 T HN 0.553 nan 8.240 nan 0.000 0.545 215 A N 3.626 126.512 122.820 0.110 0.000 2.302 215 A HA 0.557 4.878 4.320 0.002 0.000 0.295 215 A C -0.238 177.380 177.584 0.057 0.000 1.235 215 A CA -0.537 51.564 52.037 0.106 0.000 0.876 215 A CB 0.120 19.168 19.000 0.079 0.000 1.133 215 A HN 0.681 nan 8.150 nan 0.000 0.533 216 V N 2.907 122.858 119.914 0.062 0.000 2.483 216 V HA 0.315 4.436 4.120 0.002 0.000 0.297 216 V C -0.219 175.896 176.094 0.035 0.000 1.027 216 V CA -0.642 61.685 62.300 0.045 0.000 0.855 216 V CB 1.249 33.086 31.823 0.022 0.000 0.995 216 V HN 1.008 nan 8.190 nan 0.000 0.424 217 c N 3.938 122.555 118.600 0.029 0.000 2.397 217 c HA 0.767 5.338 4.570 0.002 0.000 0.343 217 c C 0.211 174.181 174.090 -0.200 0.000 1.188 217 c CA -0.707 55.537 56.329 -0.143 0.000 1.992 217 c CB 1.101 43.473 42.510 -0.230 0.000 2.358 217 c HN 1.024 nan 8.230 nan 0.000 0.518 218 E N 0.749 120.683 120.200 -0.444 0.000 2.227 218 E HA 0.759 5.110 4.350 0.002 0.000 0.268 218 E C -1.794 174.190 176.600 -1.027 0.000 0.907 218 E CA -0.393 55.733 56.400 -0.457 0.000 0.786 218 E CB 1.259 30.923 29.700 -0.060 0.000 1.191 218 E HN 0.491 nan 8.360 nan 0.000 0.411 219 F N 0.922 120.480 119.950 -0.652 0.000 2.563 219 F HA 0.417 4.945 4.527 0.001 0.000 0.316 219 F C -2.231 173.321 175.800 -0.414 0.000 1.076 219 F CA -2.572 55.067 58.000 -0.602 0.000 0.921 219 F CB 1.913 40.275 39.000 -1.064 0.000 1.209 219 F HN 0.344 nan 8.300 nan 0.000 0.462 220 P HA 0.050 nan 4.420 nan 0.000 0.266 220 P C -0.553 176.781 177.300 0.056 0.000 1.186 220 P CA 0.128 63.226 63.100 -0.004 0.000 0.767 220 P CB 0.434 32.153 31.700 0.031 0.000 0.820 221 A N 0.000 122.836 122.820 0.026 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.067 52.037 0.049 0.000 0.836 221 A CB 0.000 19.012 19.000 0.019 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486