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 1rtm_1_1 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 1.961 122.530 120.570 -0.002 0.000 2.145 74 I HA -0.259 3.912 4.170 0.002 0.000 0.244 74 I C 2.034 178.150 176.117 -0.002 0.000 1.075 74 I CA 2.653 63.952 61.300 -0.002 0.000 1.332 74 I CB 0.018 38.017 38.000 -0.001 0.000 1.033 74 I HN 0.876 nan 8.210 nan 0.000 0.410 75 E N -0.729 119.470 120.200 -0.002 0.000 2.110 75 E HA -0.187 4.164 4.350 0.002 0.000 0.193 75 E C 2.272 178.871 176.600 -0.002 0.000 0.988 75 E CA 1.541 57.940 56.400 -0.002 0.000 0.804 75 E CB -0.175 29.524 29.700 -0.002 0.000 0.745 75 E HN 0.390 nan 8.360 nan 0.000 0.458 76 V N 1.453 121.366 119.914 -0.002 0.000 2.427 76 V HA -0.244 3.877 4.120 0.002 0.000 0.248 76 V C 1.998 178.091 176.094 -0.002 0.000 1.051 76 V CA 1.688 63.986 62.300 -0.002 0.000 1.048 76 V CB -0.291 31.531 31.823 -0.002 0.000 0.666 76 V HN 0.190 nan 8.190 nan 0.000 0.456 77 K N -0.309 120.090 120.400 -0.002 0.000 2.097 77 K HA -0.071 4.251 4.320 0.002 0.000 0.205 77 K C 2.094 178.692 176.600 -0.002 0.000 1.050 77 K CA 1.153 57.438 56.287 -0.002 0.000 0.938 77 K CB -0.225 32.274 32.500 -0.002 0.000 0.718 77 K HN 0.345 nan 8.250 nan 0.000 0.442 78 L N 0.470 121.692 121.223 -0.002 0.000 2.056 78 L HA -0.165 4.176 4.340 0.002 0.000 0.207 78 L C 2.537 179.405 176.870 -0.003 0.000 1.078 78 L CA 1.023 55.862 54.840 -0.002 0.000 0.749 78 L CB -0.450 41.608 42.059 -0.002 0.000 0.901 78 L HN 0.209 nan 8.230 nan 0.000 0.433 79 A N 0.059 122.877 122.820 -0.003 0.000 1.930 79 A HA -0.247 4.074 4.320 0.002 0.000 0.217 79 A C 1.999 179.581 177.584 -0.003 0.000 1.175 79 A CA 2.023 54.058 52.037 -0.003 0.000 0.627 79 A CB -0.687 18.311 19.000 -0.003 0.000 0.815 79 A HN 0.498 nan 8.150 nan 0.000 0.443 80 N N -0.556 118.142 118.700 -0.003 0.000 2.142 80 N HA -0.153 4.588 4.740 0.002 0.000 0.186 80 N C 1.761 177.269 175.510 -0.004 0.000 1.023 80 N CA 1.915 54.963 53.050 -0.003 0.000 0.852 80 N CB -0.354 38.131 38.487 -0.003 0.000 0.998 80 N HN 0.493 nan 8.380 nan 0.000 0.424 81 M N 0.253 119.851 119.600 -0.003 0.000 2.108 81 M HA -0.169 4.312 4.480 0.002 0.000 0.261 81 M C 1.539 177.837 176.300 -0.004 0.000 1.066 81 M CA 1.679 56.977 55.300 -0.003 0.000 1.107 81 M CB -0.100 32.498 32.600 -0.003 0.000 1.356 81 M HN 0.212 nan 8.290 nan 0.000 0.406 82 E N 0.150 120.348 120.200 -0.003 0.000 2.077 82 E HA -0.193 4.158 4.350 0.002 0.000 0.193 82 E C 1.973 178.571 176.600 -0.004 0.000 0.989 82 E CA 1.441 57.839 56.400 -0.003 0.000 0.800 82 E CB -0.288 29.410 29.700 -0.003 0.000 0.746 82 E HN 0.661 nan 8.360 nan 0.000 0.452 83 A N 1.406 124.223 122.820 -0.004 0.000 1.930 83 A HA -0.205 4.116 4.320 0.002 0.000 0.217 83 A C 2.001 179.582 177.584 -0.005 0.000 1.175 83 A CA 1.175 53.209 52.037 -0.005 0.000 0.627 83 A CB -0.256 18.742 19.000 -0.005 0.000 0.815 83 A HN 0.084 nan 8.150 nan 0.000 0.443 84 E N -0.107 120.090 120.200 -0.005 0.000 2.072 84 E HA -0.141 4.211 4.350 0.002 0.000 0.191 84 E C 1.998 178.595 176.600 -0.006 0.000 0.985 84 E CA 1.116 57.512 56.400 -0.005 0.000 0.801 84 E CB -0.320 29.377 29.700 -0.005 0.000 0.750 84 E HN 0.727 nan 8.360 nan 0.000 0.452 85 I N 1.419 121.986 120.570 -0.005 0.000 2.252 85 I HA -0.282 3.889 4.170 0.002 0.000 0.245 85 I C 1.939 178.052 176.117 -0.006 0.000 1.102 85 I CA 1.098 62.395 61.300 -0.005 0.000 1.385 85 I CB -0.343 37.655 38.000 -0.004 0.000 1.064 85 I HN 0.103 nan 8.210 nan 0.000 0.414 86 N N -0.227 118.470 118.700 -0.005 0.000 2.244 86 N HA -0.144 4.597 4.740 0.002 0.000 0.183 86 N C 1.639 177.144 175.510 -0.007 0.000 1.016 86 N CA 1.564 54.611 53.050 -0.006 0.000 0.866 86 N CB -0.052 38.432 38.487 -0.005 0.000 0.980 86 N HN 0.292 nan 8.380 nan 0.000 0.430 87 T N 1.202 115.752 114.554 -0.007 0.000 2.777 87 T HA -0.065 4.286 4.350 0.002 0.000 0.266 87 T C 1.796 176.490 174.700 -0.009 0.000 1.040 87 T CA 0.554 62.649 62.100 -0.008 0.000 1.141 87 T CB -0.162 68.701 68.868 -0.008 0.000 0.868 87 T HN 0.060 nan 8.240 nan 0.000 0.444 88 L N 1.197 122.415 121.223 -0.008 0.000 2.093 88 L HA 0.059 4.400 4.340 0.002 0.000 0.208 88 L C 2.208 179.073 176.870 -0.009 0.000 1.085 88 L CA 1.697 56.532 54.840 -0.009 0.000 0.755 88 L CB -0.539 41.515 42.059 -0.008 0.000 0.904 88 L HN 0.121 nan 8.230 nan 0.000 0.435 89 K N -1.288 119.107 120.400 -0.008 0.000 2.057 89 K HA -0.114 4.207 4.320 0.002 0.000 0.207 89 K C 2.088 178.683 176.600 -0.009 0.000 1.049 89 K CA 1.618 57.900 56.287 -0.008 0.000 0.931 89 K CB -0.213 32.283 32.500 -0.006 0.000 0.714 89 K HN 0.248 nan 8.250 nan 0.000 0.440 90 S N 1.125 116.820 115.700 -0.010 0.000 2.383 90 S HA -0.097 4.374 4.470 0.002 0.000 0.227 90 S C 1.714 176.306 174.600 -0.014 0.000 1.026 90 S CA 1.193 59.386 58.200 -0.011 0.000 0.981 90 S CB -0.039 63.154 63.200 -0.012 0.000 0.818 90 S HN 0.267 nan 8.310 nan 0.000 0.472 91 K N 0.553 120.946 120.400 -0.013 0.000 2.097 91 K HA 0.017 4.338 4.320 0.002 0.000 0.205 91 K C 2.040 178.632 176.600 -0.014 0.000 1.050 91 K CA 0.736 57.014 56.287 -0.014 0.000 0.938 91 K CB -0.270 32.222 32.500 -0.013 0.000 0.718 91 K HN 0.180 nan 8.250 nan 0.000 0.442 92 L N 1.896 123.111 121.223 -0.013 0.000 2.093 92 L HA -0.148 4.194 4.340 0.002 0.000 0.208 92 L C 2.220 179.082 176.870 -0.014 0.000 1.085 92 L CA 1.764 56.595 54.840 -0.015 0.000 0.755 92 L CB -0.385 41.665 42.059 -0.015 0.000 0.904 92 L HN 0.171 nan 8.230 nan 0.000 0.435 93 E N -0.572 119.621 120.200 -0.012 0.000 2.077 93 E HA -0.233 4.118 4.350 0.002 0.000 0.193 93 E C 2.228 178.820 176.600 -0.012 0.000 0.989 93 E CA 1.457 57.851 56.400 -0.009 0.000 0.800 93 E CB -0.232 29.463 29.700 -0.008 0.000 0.746 93 E HN 0.596 nan 8.360 nan 0.000 0.452 94 L N 0.427 121.640 121.223 -0.017 0.000 2.083 94 L HA -0.164 4.177 4.340 0.002 0.000 0.209 94 L C 2.629 179.489 176.870 -0.017 0.000 1.083 94 L CA 1.571 56.397 54.840 -0.024 0.000 0.752 94 L CB -0.451 41.591 42.059 -0.028 0.000 0.899 94 L HN 0.240 nan 8.230 nan 0.000 0.433 95 T N -0.694 113.854 114.554 -0.010 0.000 2.746 95 T HA -0.165 4.186 4.350 0.002 0.000 0.267 95 T C 1.595 176.305 174.700 0.016 0.000 1.039 95 T CA 1.677 63.777 62.100 0.001 0.000 1.142 95 T CB -0.359 68.504 68.868 -0.009 0.000 0.866 95 T HN 0.426 nan 8.240 nan 0.000 0.444 96 N N 0.423 119.125 118.700 0.003 0.000 2.166 96 N HA -0.049 4.693 4.740 0.002 0.000 0.186 96 N C 1.996 177.524 175.510 0.030 0.000 1.019 96 N CA 0.826 53.884 53.050 0.013 0.000 0.856 96 N CB 0.019 38.507 38.487 0.001 0.000 0.993 96 N HN 0.342 nan 8.380 nan 0.000 0.426 97 K N 0.527 120.931 120.400 0.006 0.000 2.057 97 K HA -0.102 4.219 4.320 0.002 0.000 0.206 97 K C 1.925 178.523 176.600 -0.003 0.000 1.050 97 K CA 0.717 56.995 56.287 -0.014 0.000 0.935 97 K CB -0.202 32.277 32.500 -0.035 0.000 0.715 97 K HN 0.078 nan 8.250 nan 0.000 0.439 98 L N 1.286 122.514 121.223 0.008 0.000 2.046 98 L HA -0.207 4.134 4.340 0.002 0.000 0.208 98 L C 2.380 179.300 176.870 0.085 0.000 1.077 98 L CA 1.890 56.755 54.840 0.042 0.000 0.747 98 L CB -0.810 41.263 42.059 0.024 0.000 0.896 98 L HN 0.324 nan 8.230 nan 0.000 0.432 99 H N -0.438 118.616 119.070 -0.027 0.000 2.353 99 H HA -0.113 4.444 4.556 0.002 0.000 0.300 99 H C 1.875 177.118 175.328 -0.142 0.000 1.090 99 H CA 1.590 57.605 56.048 -0.055 0.000 1.327 99 H CB 0.231 29.959 29.762 -0.056 0.000 1.383 99 H HN 0.448 nan 8.280 nan 0.000 0.508 100 A N 0.779 123.478 122.820 -0.201 0.000 1.902 100 A HA -0.171 4.150 4.320 0.002 0.000 0.217 100 A C 2.383 179.648 177.584 -0.531 0.000 1.181 100 A CA 1.279 52.923 52.037 -0.655 0.000 0.623 100 A CB -1.243 17.353 19.000 -0.674 0.000 0.818 100 A HN 0.514 nan 8.150 nan 0.000 0.443 101 F N 1.596 121.327 119.950 -0.366 0.000 2.126 101 F HA -0.167 4.360 4.527 0.001 0.000 0.299 101 F C 2.419 178.079 175.800 -0.234 0.000 1.096 101 F CA 1.967 59.814 58.000 -0.254 0.000 1.255 101 F CB -0.308 38.596 39.000 -0.159 0.000 0.997 101 F HN 0.193 nan 8.300 nan 0.000 0.479 102 S N -0.021 115.560 115.700 -0.198 0.000 2.447 102 S HA -0.107 4.364 4.470 0.002 0.000 0.233 102 S C 1.688 176.097 174.600 -0.319 0.000 1.006 102 S CA 0.956 59.003 58.200 -0.255 0.000 0.957 102 S CB -0.212 62.911 63.200 -0.128 0.000 0.773 102 S HN 0.288 nan 8.310 nan 0.000 0.507 103 M N 0.363 119.721 119.600 -0.403 0.000 2.561 103 M HA 0.220 4.701 4.480 0.002 0.000 0.238 103 M C 1.556 177.732 176.300 -0.208 0.000 1.131 103 M CA 0.296 55.417 55.300 -0.298 0.000 1.046 103 M CB -1.097 31.312 32.600 -0.318 0.000 1.532 103 M HN 0.461 nan 8.290 nan 0.000 0.497 104 G N 1.161 109.778 108.800 -0.304 0.000 2.141 104 G HA2 -0.253 3.708 3.960 0.002 0.000 0.242 104 G HA3 -0.253 3.708 3.960 0.002 0.000 0.242 104 G C 0.271 175.053 174.900 -0.198 0.000 0.982 104 G CA 0.137 45.096 45.100 -0.234 0.000 0.662 104 G HN 0.464 nan 8.290 nan 0.000 0.527 105 K N 0.887 121.092 120.400 -0.325 0.000 2.447 105 K HA 0.268 4.589 4.320 0.002 0.000 0.281 105 K C 0.355 176.888 176.600 -0.113 0.000 1.031 105 K CA -0.056 56.079 56.287 -0.253 0.000 1.019 105 K CB 0.268 32.439 32.500 -0.549 0.000 0.918 105 K HN 0.019 nan 8.250 nan 0.000 0.476 106 K N 2.102 122.483 120.400 -0.032 0.000 2.098 106 K HA 0.141 4.462 4.320 0.002 0.000 0.261 106 K C -0.298 176.315 176.600 0.021 0.000 0.987 106 K CA -0.469 55.819 56.287 0.000 0.000 0.916 106 K CB 1.491 33.999 32.500 0.013 0.000 1.039 106 K HN 0.551 nan 8.250 nan 0.000 0.455 107 S N 0.676 116.396 115.700 0.034 0.000 2.596 107 S HA 0.140 4.611 4.470 0.002 0.000 0.298 107 S C 1.137 175.753 174.600 0.026 0.000 1.255 107 S CA 0.804 59.024 58.200 0.033 0.000 1.083 107 S CB -0.327 62.893 63.200 0.032 0.000 0.837 107 S HN 0.817 nan 8.310 nan 0.000 0.499 108 G N 2.500 111.316 108.800 0.027 0.000 2.179 108 G HA2 -0.232 3.729 3.960 0.002 0.000 0.257 108 G HA3 -0.232 3.729 3.960 0.002 0.000 0.257 108 G C -0.156 174.758 174.900 0.025 0.000 1.010 108 G CA 0.116 45.231 45.100 0.025 0.000 0.736 108 G HN 0.515 nan 8.290 nan 0.000 0.513 109 K N 0.211 120.630 120.400 0.032 0.000 2.375 109 K HA 0.423 4.744 4.320 0.002 0.000 0.249 109 K C 0.590 177.210 176.600 0.032 0.000 0.942 109 K CA -0.796 55.506 56.287 0.024 0.000 0.806 109 K CB 1.871 34.388 32.500 0.027 0.000 1.227 109 K HN 0.544 nan 8.250 nan 0.000 0.430 110 K N 0.954 121.332 120.400 -0.036 0.000 2.168 110 K HA 0.423 4.744 4.320 0.002 0.000 0.258 110 K C -0.134 176.321 176.600 -0.242 0.000 1.010 110 K CA -0.389 55.831 56.287 -0.112 0.000 0.929 110 K CB 0.245 32.606 32.500 -0.232 0.000 0.998 110 K HN 0.405 nan 8.250 nan 0.000 0.479 111 F N -1.135 118.548 119.950 -0.444 0.000 2.579 111 F HA 0.686 5.214 4.527 0.001 0.000 0.324 111 F C -1.363 174.081 175.800 -0.594 0.000 1.058 111 F CA -1.704 56.001 58.000 -0.492 0.000 0.944 111 F CB 0.902 39.819 39.000 -0.138 0.000 1.245 111 F HN 0.312 nan 8.300 nan 0.000 0.477 112 F N 1.101 121.189 119.950 0.231 0.000 2.532 112 F HA 0.784 5.312 4.527 0.002 0.000 0.321 112 F C -0.615 175.307 175.800 0.203 0.000 1.089 112 F CA -1.310 56.756 58.000 0.109 0.000 0.926 112 F CB 2.081 41.111 39.000 0.049 0.000 1.168 112 F HN 0.427 nan 8.300 nan 0.000 0.459 113 V N 0.915 121.044 119.914 0.358 0.000 2.925 113 V HA 0.773 4.894 4.120 0.002 0.000 0.311 113 V C -0.593 175.594 176.094 0.154 0.000 1.104 113 V CA -0.661 61.810 62.300 0.284 0.000 0.954 113 V CB 2.247 34.309 31.823 0.397 0.000 1.022 113 V HN 0.856 nan 8.190 nan 0.000 0.427 114 T N 1.169 115.737 114.554 0.023 0.000 2.900 114 T HA 0.386 4.737 4.350 0.002 0.000 0.303 114 T C 0.089 174.681 174.700 -0.180 0.000 1.142 114 T CA -0.353 61.682 62.100 -0.107 0.000 1.007 114 T CB 1.589 70.299 68.868 -0.263 0.000 1.156 114 T HN 0.871 nan 8.240 nan 0.000 0.490 115 N N 1.934 120.572 118.700 -0.103 0.000 2.236 115 N HA 0.079 4.820 4.740 0.002 0.000 0.196 115 N C 0.357 175.890 175.510 0.039 0.000 1.114 115 N CA 0.041 53.081 53.050 -0.017 0.000 0.859 115 N CB -0.358 38.157 38.487 0.047 0.000 0.982 115 N HN 0.813 nan 8.380 nan 0.000 0.493 116 H N -1.106 118.002 119.070 0.063 0.000 3.080 116 H HA -0.157 4.400 4.556 0.002 0.000 0.254 116 H C -0.661 174.694 175.328 0.044 0.000 1.179 116 H CA 1.087 57.164 56.048 0.049 0.000 1.144 116 H CB -1.682 28.104 29.762 0.040 0.000 1.261 116 H HN 0.613 nan 8.280 nan 0.000 0.333 117 E N 1.049 121.315 120.200 0.109 0.000 2.249 117 E HA 0.366 4.718 4.350 0.002 0.000 0.280 117 E C 0.038 176.687 176.600 0.082 0.000 1.016 117 E CA -0.581 55.872 56.400 0.087 0.000 0.830 117 E CB 0.924 30.665 29.700 0.069 0.000 1.081 117 E HN 0.223 nan 8.360 nan 0.000 0.395 118 R N 4.424 124.964 120.500 0.067 0.000 2.312 118 R HA 0.505 4.846 4.340 0.002 0.000 0.311 118 R C -0.099 176.246 176.300 0.076 0.000 1.004 118 R CA -0.233 55.903 56.100 0.060 0.000 0.902 118 R CB 1.170 31.471 30.300 0.002 0.000 1.073 118 R HN 0.561 nan 8.270 nan 0.000 0.457 119 M N 0.096 119.778 119.600 0.137 0.000 2.833 119 M HA 0.531 5.012 4.480 0.002 0.000 0.270 119 M C -3.002 173.463 176.300 0.274 0.000 1.209 119 M CA -2.533 52.855 55.300 0.147 0.000 0.826 119 M CB 2.244 34.904 32.600 0.100 0.000 1.657 119 M HN 0.145 nan 8.290 nan 0.000 0.492 120 P HA 0.160 nan 4.420 nan 0.000 0.272 120 P C 0.010 177.361 177.300 0.086 0.000 1.230 120 P CA -0.286 62.964 63.100 0.251 0.000 0.788 120 P CB 0.332 32.110 31.700 0.130 0.000 0.949 121 F N 2.205 121.889 119.950 -0.442 0.000 2.091 121 F HA -0.278 4.250 4.527 0.001 0.000 0.299 121 F C 2.226 177.827 175.800 -0.333 0.000 1.103 121 F CA 2.628 60.140 58.000 -0.813 0.000 1.228 121 F CB -0.974 37.343 39.000 -1.139 0.000 0.984 121 F HN 0.304 nan 8.300 nan 0.000 0.477 122 S N -0.214 115.340 115.700 -0.243 0.000 2.400 122 S HA -0.211 4.260 4.470 0.002 0.000 0.232 122 S C 1.979 176.437 174.600 -0.237 0.000 1.025 122 S CA 1.158 59.208 58.200 -0.251 0.000 0.993 122 S CB -0.557 62.589 63.200 -0.089 0.000 0.808 122 S HN 0.384 nan 8.310 nan 0.000 0.478 123 K N 0.967 121.273 120.400 -0.157 0.000 2.116 123 K HA 0.165 4.486 4.320 0.002 0.000 0.203 123 K C 2.255 178.777 176.600 -0.129 0.000 1.052 123 K CA 0.949 57.176 56.287 -0.101 0.000 0.952 123 K CB -0.773 31.710 32.500 -0.028 0.000 0.729 123 K HN 0.387 nan 8.250 nan 0.000 0.446 124 V N 2.026 121.834 119.914 -0.178 0.000 2.358 124 V HA -0.213 3.908 4.120 0.002 0.000 0.246 124 V C 2.319 178.254 176.094 -0.264 0.000 1.047 124 V CA 1.603 63.806 62.300 -0.162 0.000 1.035 124 V CB -0.386 31.382 31.823 -0.090 0.000 0.658 124 V HN 0.295 nan 8.190 nan 0.000 0.452 125 K N 0.213 120.331 120.400 -0.469 0.000 2.032 125 K HA -0.168 4.153 4.320 0.002 0.000 0.209 125 K C 2.343 178.807 176.600 -0.227 0.000 1.048 125 K CA 1.571 57.611 56.287 -0.412 0.000 0.927 125 K CB -0.442 31.735 32.500 -0.538 0.000 0.712 125 K HN 0.473 nan 8.250 nan 0.000 0.441 126 A N 1.522 124.228 122.820 -0.190 0.000 1.877 126 A HA -0.175 4.146 4.320 0.002 0.000 0.216 126 A C 2.084 179.620 177.584 -0.079 0.000 1.186 126 A CA 1.234 53.203 52.037 -0.113 0.000 0.620 126 A CB -0.584 18.361 19.000 -0.091 0.000 0.822 126 A HN 0.241 nan 8.150 nan 0.000 0.443 127 L N 0.102 121.280 121.223 -0.074 0.000 1.994 127 L HA -0.175 4.166 4.340 0.002 0.000 0.208 127 L C 2.503 179.357 176.870 -0.027 0.000 1.071 127 L CA 2.272 57.091 54.840 -0.035 0.000 0.745 127 L CB -1.237 40.809 42.059 -0.021 0.000 0.892 127 L HN 0.487 nan 8.230 nan 0.000 0.431 128 c N -1.019 117.543 118.600 -0.064 0.000 2.432 128 c HA -0.121 4.450 4.570 0.002 0.000 0.277 128 c C 2.904 176.957 174.090 -0.063 0.000 1.249 128 c CA 1.102 57.383 56.329 -0.079 0.000 1.725 128 c CB -1.201 41.215 42.510 -0.157 0.000 2.028 128 c HN 0.648 nan 8.230 nan 0.000 0.477 129 S N 0.180 115.834 115.700 -0.076 0.000 2.374 129 S HA -0.255 4.216 4.470 0.002 0.000 0.227 129 S C 1.834 176.425 174.600 -0.016 0.000 1.037 129 S CA 1.805 59.973 58.200 -0.053 0.000 1.024 129 S CB -0.488 62.674 63.200 -0.064 0.000 0.861 129 S HN 0.776 nan 8.310 nan 0.000 0.456 130 E N 0.608 120.801 120.200 -0.011 0.000 2.204 130 E HA -0.102 4.249 4.350 0.002 0.000 0.195 130 E C 1.271 177.891 176.600 0.034 0.000 0.990 130 E CA 0.785 57.189 56.400 0.006 0.000 0.821 130 E CB -0.062 29.639 29.700 0.001 0.000 0.750 130 E HN 0.468 nan 8.360 nan 0.000 0.477 131 L N -0.084 121.182 121.223 0.071 0.000 2.628 131 L HA 0.261 4.603 4.340 0.002 0.000 0.229 131 L C 0.401 177.398 176.870 0.212 0.000 1.137 131 L CA -0.071 54.855 54.840 0.144 0.000 0.909 131 L CB 0.040 42.248 42.059 0.248 0.000 1.137 131 L HN 0.072 nan 8.230 nan 0.000 0.470 132 R N 0.028 120.602 120.500 0.123 0.000 3.532 132 R HA -0.137 4.204 4.340 0.002 0.000 0.284 132 R C 0.341 176.719 176.300 0.131 0.000 1.140 132 R CA 0.401 56.566 56.100 0.108 0.000 0.768 132 R CB -2.144 28.217 30.300 0.101 0.000 1.252 132 R HN 0.529 nan 8.270 nan 0.000 0.454 133 G N -0.742 108.051 108.800 -0.012 0.000 3.176 133 G HA2 0.762 4.723 3.960 0.002 0.000 0.272 133 G HA3 0.762 4.723 3.960 0.002 0.000 0.272 133 G C -0.357 174.355 174.900 -0.313 0.000 1.349 133 G CA 0.264 45.119 45.100 -0.409 0.000 0.953 133 G HN 0.170 nan 8.290 nan 0.000 0.559 134 T N -3.304 111.021 114.554 -0.382 0.000 2.841 134 T HA 0.578 4.929 4.350 0.002 0.000 0.296 134 T C -0.428 174.150 174.700 -0.203 0.000 1.166 134 T CA -0.565 61.405 62.100 -0.217 0.000 1.007 134 T CB 1.270 70.057 68.868 -0.134 0.000 1.253 134 T HN 0.682 nan 8.240 nan 0.000 0.511 135 V N 2.042 121.886 119.914 -0.117 0.000 2.673 135 V HA 0.433 4.555 4.120 0.002 0.000 0.303 135 V C 1.508 177.595 176.094 -0.012 0.000 1.046 135 V CA -0.083 62.188 62.300 -0.049 0.000 1.126 135 V CB -0.273 31.571 31.823 0.035 0.000 0.934 135 V HN 1.272 nan 8.190 nan 0.000 0.487 136 A N 6.615 129.439 122.820 0.006 0.000 2.587 136 A HA 0.331 4.653 4.320 0.002 0.000 0.235 136 A C -0.160 177.433 177.584 0.015 0.000 1.044 136 A CA 0.394 52.462 52.037 0.051 0.000 0.754 136 A CB -0.369 18.624 19.000 -0.012 0.000 0.968 136 A HN 0.748 nan 8.150 nan 0.000 0.509 137 I N 4.492 125.100 120.570 0.064 0.000 2.439 137 I HA 0.288 4.459 4.170 0.002 0.000 0.285 137 I C -2.518 173.641 176.117 0.071 0.000 1.021 137 I CA -2.047 59.279 61.300 0.044 0.000 1.091 137 I CB 2.507 40.526 38.000 0.030 0.000 1.242 137 I HN 0.368 nan 8.210 nan 0.000 0.439 138 P HA 0.299 nan 4.420 nan 0.000 0.287 138 P C -0.008 177.453 177.300 0.269 0.000 1.294 138 P CA -0.543 62.659 63.100 0.169 0.000 0.776 138 P CB 0.833 32.731 31.700 0.330 0.000 0.889 139 R N 2.188 122.739 120.500 0.083 0.000 2.308 139 R HA 0.200 4.541 4.340 0.002 0.000 0.202 139 R C 0.288 176.422 176.300 -0.276 0.000 0.898 139 R CA 0.392 56.508 56.100 0.027 0.000 1.046 139 R CB -0.312 29.966 30.300 -0.036 0.000 1.026 139 R HN 0.633 nan 8.270 nan 0.000 0.512 140 N N -2.659 115.677 118.700 -0.607 0.000 3.179 140 N HA 0.204 4.945 4.740 0.002 0.000 0.250 140 N C 0.144 175.131 175.510 -0.871 0.000 1.507 140 N CA -0.081 52.326 53.050 -1.071 0.000 0.883 140 N CB 0.188 38.417 38.487 -0.430 0.000 1.435 140 N HN -0.211 nan 8.380 nan 0.000 0.532 141 A N -0.246 122.224 122.820 -0.584 0.000 1.908 141 A HA -0.217 4.104 4.320 0.002 0.000 0.218 141 A C 1.739 179.277 177.584 -0.076 0.000 1.181 141 A CA 2.027 53.973 52.037 -0.153 0.000 0.627 141 A CB -1.084 17.894 19.000 -0.037 0.000 0.818 141 A HN 0.832 nan 8.150 nan 0.000 0.445 142 E N 0.022 120.174 120.200 -0.081 0.000 2.038 142 E HA -0.257 4.094 4.350 0.002 0.000 0.195 142 E C 1.890 178.498 176.600 0.015 0.000 1.000 142 E CA 1.616 58.005 56.400 -0.018 0.000 0.803 142 E CB -0.233 29.462 29.700 -0.007 0.000 0.750 142 E HN 0.753 nan 8.360 nan 0.000 0.448 143 E N 0.121 120.328 120.200 0.011 0.000 2.110 143 E HA -0.194 4.157 4.350 0.002 0.000 0.193 143 E C 2.008 178.574 176.600 -0.056 0.000 0.988 143 E CA 1.098 57.543 56.400 0.074 0.000 0.804 143 E CB -0.174 29.602 29.700 0.127 0.000 0.745 143 E HN 0.243 nan 8.360 nan 0.000 0.458 144 N N 1.280 119.974 118.700 -0.009 0.000 2.084 144 N HA -0.208 4.533 4.740 0.002 0.000 0.190 144 N C 1.720 177.227 175.510 -0.005 0.000 1.030 144 N CA 1.426 54.510 53.050 0.056 0.000 0.849 144 N CB 0.042 38.660 38.487 0.218 0.000 1.012 144 N HN -0.024 nan 8.380 nan 0.000 0.423 145 K N -0.156 120.247 120.400 0.005 0.000 2.057 145 K HA -0.081 4.240 4.320 0.002 0.000 0.207 145 K C 1.887 178.478 176.600 -0.015 0.000 1.049 145 K CA 1.251 57.540 56.287 0.003 0.000 0.931 145 K CB -0.264 32.244 32.500 0.014 0.000 0.714 145 K HN 0.236 nan 8.250 nan 0.000 0.440 146 A N 1.489 124.301 122.820 -0.013 0.000 1.883 146 A HA -0.157 4.164 4.320 0.002 0.000 0.217 146 A C 2.113 179.629 177.584 -0.113 0.000 1.186 146 A CA 1.658 53.708 52.037 0.022 0.000 0.624 146 A CB -0.622 18.497 19.000 0.197 0.000 0.822 146 A HN 0.363 nan 8.150 nan 0.000 0.444 147 I N -0.666 119.669 120.570 -0.391 0.000 2.179 147 I HA -0.314 3.857 4.170 0.002 0.000 0.242 147 I C 2.833 178.841 176.117 -0.182 0.000 1.088 147 I CA 1.820 62.831 61.300 -0.482 0.000 1.357 147 I CB -0.413 37.213 38.000 -0.623 0.000 1.051 147 I HN 0.548 nan 8.210 nan 0.000 0.409 148 Q N 0.948 120.683 119.800 -0.107 0.000 2.112 148 Q HA -0.256 4.085 4.340 0.002 0.000 0.206 148 Q C 2.055 178.050 176.000 -0.008 0.000 0.987 148 Q CA 1.711 57.492 55.803 -0.036 0.000 0.858 148 Q CB 0.049 28.784 28.738 -0.005 0.000 0.905 148 Q HN 0.470 nan 8.270 nan 0.000 0.420 149 E N -0.158 120.041 120.200 -0.002 0.000 2.051 149 E HA -0.149 4.202 4.350 0.002 0.000 0.192 149 E C 2.229 178.861 176.600 0.054 0.000 0.991 149 E CA 1.243 57.660 56.400 0.029 0.000 0.799 149 E CB -0.346 29.375 29.700 0.036 0.000 0.748 149 E HN 0.261 nan 8.360 nan 0.000 0.449 150 V N 1.876 121.820 119.914 0.050 0.000 2.295 150 V HA -0.262 3.859 4.120 0.002 0.000 0.246 150 V C 2.499 178.647 176.094 0.090 0.000 1.049 150 V CA 1.968 64.316 62.300 0.080 0.000 1.024 150 V CB -0.910 30.966 31.823 0.089 0.000 0.648 150 V HN 0.270 nan 8.190 nan 0.000 0.447 151 A N -1.599 121.249 122.820 0.046 0.000 1.877 151 A HA -0.202 4.119 4.320 0.002 0.000 0.216 151 A C 1.830 179.498 177.584 0.138 0.000 1.186 151 A CA 2.037 54.114 52.037 0.067 0.000 0.620 151 A CB -0.222 18.787 19.000 0.014 0.000 0.822 151 A HN 0.474 nan 8.150 nan 0.000 0.443 152 K N -1.967 118.490 120.400 0.094 0.000 3.495 152 K HA -0.183 4.138 4.320 0.002 0.000 0.288 152 K C 0.583 177.215 176.600 0.053 0.000 0.908 152 K CA 2.105 58.437 56.287 0.075 0.000 1.231 152 K CB -2.585 29.967 32.500 0.086 0.000 1.399 152 K HN 0.829 nan 8.250 nan 0.000 0.465 153 T N -2.079 112.514 114.554 0.064 0.000 2.742 153 T HA 0.529 4.880 4.350 0.002 0.000 0.282 153 T C 0.037 174.761 174.700 0.041 0.000 1.025 153 T CA -0.209 61.920 62.100 0.048 0.000 1.020 153 T CB 1.950 70.850 68.868 0.054 0.000 1.317 153 T HN 0.170 nan 8.240 nan 0.000 0.538 154 S N -0.013 115.718 115.700 0.052 0.000 2.560 154 S HA 0.547 5.018 4.470 0.002 0.000 0.284 154 S C 0.022 174.638 174.600 0.027 0.000 1.327 154 S CA -0.537 57.685 58.200 0.038 0.000 1.055 154 S CB -0.201 63.072 63.200 0.121 0.000 0.868 154 S HN 1.450 nan 8.310 nan 0.000 0.506 155 A N 2.117 124.882 122.820 -0.091 0.000 2.486 155 A HA 0.690 5.011 4.320 0.002 0.000 0.300 155 A C -0.781 176.709 177.584 -0.156 0.000 1.048 155 A CA -0.857 51.136 52.037 -0.074 0.000 0.696 155 A CB 0.645 19.633 19.000 -0.020 0.000 1.278 155 A HN 0.646 nan 8.150 nan 0.000 0.405 156 F N 0.993 120.956 119.950 0.021 0.000 2.518 156 F HA 0.438 4.966 4.527 0.001 0.000 0.359 156 F C 0.570 176.347 175.800 -0.039 0.000 1.118 156 F CA 0.451 58.457 58.000 0.010 0.000 1.287 156 F CB 0.611 39.763 39.000 0.254 0.000 1.132 156 F HN 0.376 nan 8.300 nan 0.000 0.587 157 L N 1.390 122.676 121.223 0.105 0.000 2.322 157 L HA 0.507 4.848 4.340 0.002 0.000 0.269 157 L C 0.947 177.875 176.870 0.096 0.000 1.012 157 L CA -0.990 53.816 54.840 -0.056 0.000 0.815 157 L CB 1.460 43.271 42.059 -0.413 0.000 1.295 157 L HN 0.710 nan 8.230 nan 0.000 0.438 158 G N 2.316 111.177 108.800 0.102 0.000 3.455 158 G HA2 0.443 4.404 3.960 0.002 0.000 0.250 158 G HA3 0.443 4.404 3.960 0.002 0.000 0.250 158 G C -0.189 174.821 174.900 0.184 0.000 1.071 158 G CA 0.128 45.351 45.100 0.204 0.000 1.812 158 G HN 0.331 nan 8.290 nan 0.000 0.643 159 I N 0.848 121.456 120.570 0.063 0.000 2.534 159 I HA 0.483 4.654 4.170 0.002 0.000 0.288 159 I C -0.199 175.952 176.117 0.056 0.000 1.077 159 I CA -0.603 60.719 61.300 0.036 0.000 1.051 159 I CB 2.727 40.662 38.000 -0.108 0.000 1.234 159 I HN 0.193 nan 8.210 nan 0.000 0.425 160 T N 0.116 114.745 114.554 0.125 0.000 2.821 160 T HA 0.413 4.764 4.350 0.002 0.000 0.306 160 T C -1.064 173.565 174.700 -0.118 0.000 1.313 160 T CA -0.726 61.413 62.100 0.066 0.000 1.012 160 T CB 2.094 70.883 68.868 -0.132 0.000 1.298 160 T HN 0.623 nan 8.240 nan 0.000 0.502 161 D N -0.517 119.604 120.400 -0.465 0.000 2.788 161 D HA 0.192 4.833 4.640 0.002 0.000 0.289 161 D C 0.605 176.700 176.300 -0.342 0.000 1.340 161 D CA -0.438 53.167 54.000 -0.657 0.000 0.831 161 D CB 0.184 40.164 40.800 -1.367 0.000 1.103 161 D HN 0.767 nan 8.370 nan 0.000 0.476 162 E N -0.017 120.064 120.200 -0.198 0.000 2.106 162 E HA -0.097 4.254 4.350 0.002 0.000 0.192 162 E C 1.945 178.488 176.600 -0.094 0.000 0.984 162 E CA 0.893 57.222 56.400 -0.117 0.000 0.806 162 E CB 0.280 29.944 29.700 -0.060 0.000 0.750 162 E HN 0.116 nan 8.360 nan 0.000 0.458 163 V N 0.625 120.486 119.914 -0.088 0.000 2.295 163 V HA -0.133 3.988 4.120 0.002 0.000 0.246 163 V C 0.965 177.014 176.094 -0.076 0.000 1.049 163 V CA 1.456 63.718 62.300 -0.063 0.000 1.024 163 V CB -0.166 31.630 31.823 -0.044 0.000 0.648 163 V HN 0.175 nan 8.190 nan 0.000 0.447 164 T N 0.008 114.498 114.554 -0.108 0.000 3.050 164 T HA 0.307 4.658 4.350 0.002 0.000 0.310 164 T C -0.717 173.890 174.700 -0.156 0.000 0.978 164 T CA -0.459 61.578 62.100 -0.104 0.000 1.013 164 T CB 1.799 70.621 68.868 -0.077 0.000 1.000 164 T HN 0.285 nan 8.240 nan 0.000 0.447 165 E N 1.802 121.917 120.200 -0.142 0.000 2.652 165 E HA 0.288 4.639 4.350 0.002 0.000 0.255 165 E C 1.432 177.929 176.600 -0.172 0.000 0.952 165 E CA 1.864 58.163 56.400 -0.169 0.000 0.947 165 E CB -0.338 29.296 29.700 -0.111 0.000 0.912 165 E HN 0.956 nan 8.360 nan 0.000 0.489 166 G N 3.957 112.609 108.800 -0.247 0.000 2.241 166 G HA2 -0.305 3.656 3.960 0.002 0.000 0.244 166 G HA3 -0.305 3.656 3.960 0.002 0.000 0.244 166 G C -0.096 174.721 174.900 -0.138 0.000 0.998 166 G CA 0.340 45.346 45.100 -0.156 0.000 0.621 166 G HN 0.539 nan 8.290 nan 0.000 0.519 167 Q N 0.398 120.069 119.800 -0.215 0.000 2.466 167 Q HA 0.599 4.940 4.340 0.002 0.000 0.242 167 Q C -0.696 175.190 176.000 -0.191 0.000 1.046 167 Q CA -0.623 55.114 55.803 -0.111 0.000 0.841 167 Q CB 0.702 29.398 28.738 -0.070 0.000 1.193 167 Q HN 0.305 nan 8.270 nan 0.000 0.508 168 F N 2.651 122.606 119.950 0.009 0.000 2.443 168 F HA 0.284 4.812 4.527 0.002 0.000 0.353 168 F C 0.535 176.279 175.800 -0.093 0.000 1.101 168 F CA 0.232 58.232 58.000 0.001 0.000 1.226 168 F CB 0.614 39.688 39.000 0.122 0.000 1.140 168 F HN 0.296 nan 8.300 nan 0.000 0.557 169 M N 2.753 122.357 119.600 0.006 0.000 2.593 169 M HA 0.330 4.811 4.480 0.002 0.000 0.290 169 M C -1.112 175.109 176.300 -0.132 0.000 1.244 169 M CA -1.007 54.228 55.300 -0.108 0.000 0.857 169 M CB 1.850 34.436 32.600 -0.023 0.000 1.738 169 M HN 0.346 nan 8.290 nan 0.000 0.461 170 Y N 0.033 120.398 120.300 0.107 0.000 2.326 170 Y HA 0.192 4.744 4.550 0.003 0.000 0.333 170 Y C 1.725 177.670 175.900 0.076 0.000 1.240 170 Y CA -0.356 57.796 58.100 0.086 0.000 1.365 170 Y CB 0.277 38.781 38.460 0.074 0.000 1.289 170 Y HN 0.523 nan 8.280 nan 0.000 0.548 171 V N -1.466 118.594 119.914 0.244 0.000 2.490 171 V HA -0.220 3.901 4.120 0.002 0.000 0.250 171 V C 1.303 177.471 176.094 0.124 0.000 1.061 171 V CA 2.161 64.561 62.300 0.167 0.000 1.064 171 V CB -1.544 30.376 31.823 0.162 0.000 0.670 171 V HN 0.936 nan 8.190 nan 0.000 0.461 172 T N -2.086 112.550 114.554 0.138 0.000 3.129 172 T HA 0.525 4.876 4.350 0.002 0.000 0.251 172 T C 0.969 175.733 174.700 0.106 0.000 1.117 172 T CA 0.493 62.646 62.100 0.087 0.000 1.034 172 T CB -0.449 68.445 68.868 0.044 0.000 0.968 172 T HN 1.811 nan 8.240 nan 0.000 0.526 173 G N -0.569 108.325 108.800 0.157 0.000 2.617 173 G HA2 0.458 4.419 3.960 0.002 0.000 0.686 173 G HA3 0.458 4.419 3.960 0.002 0.000 0.686 173 G C -0.049 174.989 174.900 0.229 0.000 1.214 173 G CA -0.575 44.612 45.100 0.145 0.000 0.796 173 G HN 1.819 nan 8.290 nan 0.000 0.654 174 G N 0.031 108.939 108.800 0.179 0.000 2.712 174 G HA2 0.307 4.268 3.960 0.002 0.000 0.686 174 G HA3 0.307 4.268 3.960 0.002 0.000 0.686 174 G C -0.142 174.850 174.900 0.155 0.000 1.181 174 G CA 0.147 45.375 45.100 0.214 0.000 0.762 174 G HN 1.149 nan 8.290 nan 0.000 0.641 175 R N 0.139 120.701 120.500 0.103 0.000 2.543 175 R HA 0.394 4.735 4.340 0.002 0.000 0.277 175 R C 0.874 177.151 176.300 -0.038 0.000 1.074 175 R CA -0.726 55.388 56.100 0.023 0.000 1.076 175 R CB 0.806 31.141 30.300 0.059 0.000 0.993 175 R HN 0.643 nan 8.270 nan 0.000 0.459 176 L N 2.658 123.779 121.223 -0.170 0.000 2.499 176 L HA -0.042 4.299 4.340 0.002 0.000 0.273 176 L C 0.923 177.853 176.870 0.100 0.000 1.195 176 L CA 1.116 55.832 54.840 -0.207 0.000 0.882 176 L CB 0.893 42.925 42.059 -0.044 0.000 1.133 176 L HN 0.890 nan 8.230 nan 0.000 0.483 177 T N 2.035 116.742 114.554 0.255 0.000 3.556 177 T HA 0.145 4.496 4.350 0.002 0.000 0.204 177 T C 0.350 175.176 174.700 0.211 0.000 0.896 177 T CA 0.039 62.278 62.100 0.232 0.000 1.380 177 T CB -0.790 68.231 68.868 0.255 0.000 1.584 177 T HN 0.383 nan 8.240 nan 0.000 0.411 178 Y N 3.871 124.266 120.300 0.159 0.000 2.712 178 Y HA 0.388 4.940 4.550 0.003 0.000 0.333 178 Y C 0.073 175.965 175.900 -0.013 0.000 1.225 178 Y CA 0.069 58.207 58.100 0.063 0.000 1.499 178 Y CB 0.258 38.765 38.460 0.078 0.000 1.288 178 Y HN 0.741 nan 8.280 nan 0.000 0.575 179 S N 3.429 118.417 115.700 -1.186 0.000 2.607 179 S HA 0.434 4.905 4.470 0.002 0.000 0.273 179 S C -1.086 172.332 174.600 -1.971 0.000 1.148 179 S CA -1.052 56.187 58.200 -1.602 0.000 0.833 179 S CB 1.848 64.532 63.200 -0.860 0.000 1.130 179 S HN 0.687 nan 8.310 nan 0.000 0.470 180 N N -0.124 117.054 118.700 -2.536 0.000 2.622 180 N HA 0.297 5.038 4.740 0.002 0.000 0.293 180 N C -1.784 172.995 175.510 -1.218 0.000 1.788 180 N CA -0.476 51.599 53.050 -1.624 0.000 0.860 180 N CB 0.111 37.756 38.487 -1.403 0.000 1.388 180 N HN 0.722 nan 8.380 nan 0.000 0.496 181 W N 1.827 122.701 121.300 -0.711 0.000 2.193 181 W HA 0.201 4.862 4.660 0.003 0.000 0.338 181 W C 1.060 177.453 176.519 -0.209 0.000 1.310 181 W CA -0.370 56.791 57.345 -0.306 0.000 1.243 181 W CB 0.696 30.023 29.460 -0.222 0.000 1.165 181 W HN -0.166 nan 8.180 nan 0.000 0.566 182 K N 2.429 122.941 120.400 0.186 0.000 2.276 182 K HA 0.035 4.356 4.320 0.002 0.000 0.259 182 K C 0.424 177.059 176.600 0.060 0.000 1.001 182 K CA -0.643 55.690 56.287 0.077 0.000 0.927 182 K CB 0.431 32.977 32.500 0.077 0.000 0.969 182 K HN 0.331 nan 8.250 nan 0.000 0.490 183 K N 1.968 122.378 120.400 0.015 0.000 2.524 183 K HA -0.178 4.143 4.320 0.002 0.000 0.279 183 K C -0.558 176.035 176.600 -0.011 0.000 0.993 183 K CA 0.802 57.087 56.287 -0.004 0.000 1.030 183 K CB 0.211 32.704 32.500 -0.011 0.000 0.891 183 K HN 0.622 nan 8.250 nan 0.000 0.488 184 D N 1.227 121.607 120.400 -0.032 0.000 3.070 184 D HA -0.135 4.506 4.640 0.002 0.000 0.210 184 D C -0.726 175.527 176.300 -0.078 0.000 1.103 184 D CA 1.147 55.117 54.000 -0.049 0.000 0.980 184 D CB -0.349 40.433 40.800 -0.030 0.000 1.100 184 D HN 0.601 nan 8.370 nan 0.000 0.423 185 E N 0.226 120.366 120.200 -0.101 0.000 2.277 185 E HA 0.464 4.815 4.350 0.002 0.000 0.266 185 E C -2.255 173.993 176.600 -0.587 0.000 0.901 185 E CA -1.557 54.723 56.400 -0.201 0.000 0.782 185 E CB 2.115 31.827 29.700 0.021 0.000 1.228 185 E HN 0.008 nan 8.360 nan 0.000 0.424 186 P HA 0.165 nan 4.420 nan 0.000 0.276 186 P C -0.033 177.085 177.300 -0.303 0.000 1.244 186 P CA -0.226 62.427 63.100 -0.746 0.000 0.801 186 P CB 0.752 31.831 31.700 -1.035 0.000 1.006 187 N N -0.333 118.294 118.700 -0.122 0.000 2.184 187 N HA -0.004 4.737 4.740 0.002 0.000 0.234 187 N C -0.081 175.446 175.510 0.028 0.000 1.282 187 N CA -0.238 52.792 53.050 -0.034 0.000 0.877 187 N CB -0.907 37.586 38.487 0.010 0.000 1.184 187 N HN 0.268 nan 8.380 nan 0.000 0.510 188 D N 1.306 121.733 120.400 0.044 0.000 2.745 188 D HA -0.293 4.348 4.640 0.002 0.000 0.225 188 D C -0.468 175.864 176.300 0.052 0.000 1.212 188 D CA 0.753 54.784 54.000 0.053 0.000 0.632 188 D CB -1.401 39.404 40.800 0.008 0.000 0.994 188 D HN 0.485 nan 8.370 nan 0.000 0.407 189 H N 0.137 119.211 119.070 0.006 0.000 2.972 189 H HA 0.331 4.888 4.556 0.002 0.000 0.343 189 H C 1.652 176.986 175.328 0.010 0.000 1.054 189 H CA 1.693 57.744 56.048 0.006 0.000 1.412 189 H CB 0.370 30.138 29.762 0.010 0.000 1.385 189 H HN 0.550 nan 8.280 nan 0.000 0.600 190 G N 2.978 111.340 108.800 -0.730 0.000 2.622 190 G HA2 -0.415 3.546 3.960 0.002 0.000 0.307 190 G HA3 -0.415 3.546 3.960 0.002 0.000 0.307 190 G C 1.219 176.022 174.900 -0.161 0.000 1.226 190 G CA 1.343 46.202 45.100 -0.402 0.000 0.997 190 G HN 0.865 nan 8.290 nan 0.000 0.551 191 S N 0.848 116.504 115.700 -0.074 0.000 2.537 191 S HA 0.406 4.877 4.470 0.002 0.000 0.240 191 S C 1.544 176.129 174.600 -0.025 0.000 0.981 191 S CA 1.212 59.390 58.200 -0.037 0.000 0.948 191 S CB -0.381 62.814 63.200 -0.009 0.000 0.759 191 S HN 2.735 nan 8.310 nan 0.000 0.531 192 G N -0.067 108.722 108.800 -0.018 0.000 2.528 192 G HA2 0.196 4.157 3.960 0.002 0.000 0.681 192 G HA3 0.196 4.157 3.960 0.002 0.000 0.681 192 G C -1.617 173.307 174.900 0.040 0.000 1.340 192 G CA -1.079 44.022 45.100 0.001 0.000 0.855 192 G HN 0.262 nan 8.290 nan 0.000 0.649 193 E N 0.455 120.688 120.200 0.055 0.000 2.265 193 E HA 0.435 4.786 4.350 0.002 0.000 0.262 193 E C -0.822 175.830 176.600 0.087 0.000 0.889 193 E CA -0.820 55.635 56.400 0.091 0.000 0.789 193 E CB 2.005 31.782 29.700 0.128 0.000 1.221 193 E HN 0.355 nan 8.360 nan 0.000 0.414 194 D N 0.943 121.376 120.400 0.055 0.000 2.441 194 D HA 0.119 4.760 4.640 0.002 0.000 0.210 194 D C 0.077 176.395 176.300 0.029 0.000 1.102 194 D CA 0.189 54.188 54.000 -0.000 0.000 0.840 194 D CB 0.479 41.235 40.800 -0.073 0.000 0.990 194 D HN 0.243 nan 8.370 nan 0.000 0.505 195 c N 0.208 118.831 118.600 0.039 0.000 2.423 195 c HA 0.733 5.304 4.570 0.002 0.000 0.378 195 c C 0.125 174.286 174.090 0.119 0.000 1.244 195 c CA -0.599 55.687 56.329 -0.071 0.000 1.978 195 c CB 2.106 44.486 42.510 -0.216 0.000 2.252 195 c HN -0.096 nan 8.230 nan 0.000 0.526 196 V N 1.304 121.239 119.914 0.035 0.000 2.709 196 V HA 0.656 4.778 4.120 0.002 0.000 0.308 196 V C -0.135 175.864 176.094 -0.158 0.000 1.062 196 V CA -0.301 61.972 62.300 -0.045 0.000 0.901 196 V CB 2.078 33.761 31.823 -0.233 0.000 1.003 196 V HN 1.045 nan 8.190 nan 0.000 0.425 197 T N 1.787 116.179 114.554 -0.270 0.000 2.887 197 T HA 0.739 5.090 4.350 0.002 0.000 0.288 197 T C -0.526 173.984 174.700 -0.317 0.000 1.021 197 T CA -0.520 61.338 62.100 -0.403 0.000 1.000 197 T CB 2.054 70.520 68.868 -0.669 0.000 1.034 197 T HN 0.606 nan 8.240 nan 0.000 0.467 198 I N 3.884 124.281 120.570 -0.288 0.000 2.371 198 I HA 0.519 4.690 4.170 0.002 0.000 0.290 198 I C 0.255 176.327 176.117 -0.074 0.000 1.028 198 I CA -0.514 60.701 61.300 -0.140 0.000 1.345 198 I CB 0.397 38.323 38.000 -0.124 0.000 1.407 198 I HN 0.767 nan 8.210 nan 0.000 0.501 199 V N 3.647 123.561 119.914 0.000 0.000 5.502 199 V HA 0.536 4.657 4.120 0.002 0.000 0.283 199 V C -0.316 175.789 176.094 0.019 0.000 1.523 199 V CA -0.646 61.652 62.300 -0.003 0.000 0.749 199 V CB 0.136 31.956 31.823 -0.005 0.000 1.393 199 V HN 0.563 nan 8.190 nan 0.000 0.425 200 D N 1.382 121.792 120.400 0.017 0.000 2.493 200 D HA 0.210 4.851 4.640 0.002 0.000 0.240 200 D C 0.324 176.635 176.300 0.018 0.000 1.142 200 D CA 1.447 55.456 54.000 0.016 0.000 0.872 200 D CB -0.110 40.697 40.800 0.011 0.000 1.173 200 D HN 0.765 nan 8.370 nan 0.000 0.467 201 N N 1.253 119.961 118.700 0.014 0.000 2.800 201 N HA -0.192 4.549 4.740 0.002 0.000 0.250 201 N C 0.982 176.503 175.510 0.017 0.000 1.078 201 N CA 1.287 54.344 53.050 0.011 0.000 0.804 201 N CB -1.286 37.203 38.487 0.003 0.000 1.135 201 N HN 0.723 nan 8.380 nan 0.000 0.565 202 G N -1.735 107.085 108.800 0.035 0.000 2.162 202 G HA2 -0.340 3.621 3.960 0.002 0.000 0.260 202 G HA3 -0.340 3.621 3.960 0.002 0.000 0.260 202 G C 0.138 175.100 174.900 0.103 0.000 0.976 202 G CA 0.604 45.744 45.100 0.066 0.000 0.655 202 G HN 0.451 nan 8.290 nan 0.000 0.533 203 L N -0.854 120.406 121.223 0.062 0.000 2.466 203 L HA 0.587 4.928 4.340 0.002 0.000 0.257 203 L C 0.703 177.705 176.870 0.221 0.000 1.189 203 L CA -0.865 53.992 54.840 0.028 0.000 0.813 203 L CB 0.333 42.391 42.059 -0.001 0.000 1.118 203 L HN 0.116 nan 8.230 nan 0.000 0.471 204 W N 0.572 121.791 121.300 -0.135 0.000 2.578 204 W HA 0.444 5.105 4.660 0.001 0.000 0.346 204 W C -0.226 176.335 176.519 0.070 0.000 1.075 204 W CA -0.971 56.276 57.345 -0.163 0.000 1.233 204 W CB 0.732 29.860 29.460 -0.553 0.000 1.358 204 W HN 0.291 nan 8.180 nan 0.000 0.574 205 N N 1.673 120.549 118.700 0.294 0.000 2.287 205 N HA 0.164 4.906 4.740 0.002 0.000 0.289 205 N C -1.477 174.172 175.510 0.231 0.000 1.066 205 N CA -0.480 52.724 53.050 0.256 0.000 0.841 205 N CB 1.372 39.910 38.487 0.086 0.000 1.599 205 N HN 0.356 nan 8.380 nan 0.000 0.476 206 D N 2.549 123.102 120.400 0.254 0.000 2.304 206 D HA 0.392 5.033 4.640 0.002 0.000 0.250 206 D C -0.263 176.109 176.300 0.121 0.000 1.107 206 D CA -0.074 54.052 54.000 0.209 0.000 0.885 206 D CB 1.292 42.217 40.800 0.208 0.000 1.192 206 D HN 0.467 nan 8.370 nan 0.000 0.436 207 I N 0.051 120.689 120.570 0.112 0.000 3.195 207 I HA 0.238 4.409 4.170 0.002 0.000 0.313 207 I C -0.599 175.613 176.117 0.158 0.000 1.237 207 I CA -0.704 60.655 61.300 0.099 0.000 0.963 207 I CB 2.257 40.253 38.000 -0.008 0.000 1.278 207 I HN 0.443 nan 8.210 nan 0.000 0.460 208 S N 2.128 117.931 115.700 0.171 0.000 2.549 208 S HA 0.021 4.492 4.470 0.002 0.000 0.286 208 S C 1.130 175.888 174.600 0.264 0.000 1.314 208 S CA -0.126 58.179 58.200 0.175 0.000 1.062 208 S CB 0.221 63.516 63.200 0.158 0.000 0.865 208 S HN 0.738 nan 8.310 nan 0.000 0.498 209 c N 4.036 122.733 118.600 0.162 0.000 2.437 209 c HA 0.022 4.594 4.570 0.002 0.000 0.283 209 c C 2.398 176.601 174.090 0.188 0.000 1.424 209 c CA 0.210 56.599 56.329 0.100 0.000 1.782 209 c CB -1.375 41.132 42.510 -0.005 0.000 1.833 209 c HN 0.873 nan 8.230 nan 0.000 0.532 210 Q N 0.716 120.631 119.800 0.191 0.000 2.451 210 Q HA 0.299 4.640 4.340 0.002 0.000 0.206 210 Q C 0.955 177.091 176.000 0.226 0.000 0.947 210 Q CA 0.324 56.229 55.803 0.171 0.000 0.937 210 Q CB -0.177 28.628 28.738 0.112 0.000 1.025 210 Q HN 0.673 nan 8.270 nan 0.000 0.511 211 A N -0.060 122.959 122.820 0.332 0.000 2.332 211 A HA 0.480 4.801 4.320 0.002 0.000 0.258 211 A C -0.107 177.692 177.584 0.359 0.000 1.087 211 A CA -0.383 51.831 52.037 0.294 0.000 0.802 211 A CB 0.648 19.841 19.000 0.322 0.000 1.042 211 A HN 0.121 nan 8.150 nan 0.000 0.489 212 S N 1.581 117.321 115.700 0.066 0.000 2.422 212 S HA 0.523 4.995 4.470 0.002 0.000 0.298 212 S C -0.448 173.925 174.600 -0.378 0.000 1.118 212 S CA -0.405 57.807 58.200 0.021 0.000 1.083 212 S CB 0.027 63.225 63.200 -0.003 0.000 0.971 212 S HN 0.697 nan 8.310 nan 0.000 0.478 213 H N 0.553 119.645 119.070 0.037 0.000 2.949 213 H HA 0.345 4.902 4.556 0.002 0.000 0.356 213 H C -0.174 175.169 175.328 0.025 0.000 1.212 213 H CA -0.687 55.276 56.048 -0.141 0.000 1.136 213 H CB 1.322 30.706 29.762 -0.630 0.000 1.869 213 H HN 0.383 nan 8.280 nan 0.000 0.556 214 T N 1.275 115.895 114.554 0.110 0.000 2.928 214 T HA 0.231 4.582 4.350 0.002 0.000 0.305 214 T C 0.455 175.241 174.700 0.142 0.000 1.035 214 T CA -0.252 61.914 62.100 0.110 0.000 1.145 214 T CB 0.214 69.135 68.868 0.088 0.000 0.963 214 T HN 0.553 nan 8.240 nan 0.000 0.545 215 A N 3.582 126.472 122.820 0.116 0.000 2.310 215 A HA 0.552 4.873 4.320 0.002 0.000 0.300 215 A C -0.221 177.393 177.584 0.051 0.000 1.269 215 A CA -0.561 51.537 52.037 0.102 0.000 0.909 215 A CB 0.084 19.129 19.000 0.074 0.000 1.144 215 A HN 0.683 nan 8.150 nan 0.000 0.540 216 V N 3.040 122.984 119.914 0.052 0.000 2.483 216 V HA 0.299 4.420 4.120 0.002 0.000 0.297 216 V C -0.181 175.922 176.094 0.015 0.000 1.027 216 V CA -0.635 61.684 62.300 0.031 0.000 0.855 216 V CB 1.118 32.945 31.823 0.008 0.000 0.995 216 V HN 0.995 nan 8.190 nan 0.000 0.424 217 c N 4.067 122.662 118.600 -0.007 0.000 2.397 217 c HA 0.769 5.340 4.570 0.002 0.000 0.343 217 c C 0.226 174.136 174.090 -0.300 0.000 1.188 217 c CA -0.720 55.489 56.329 -0.200 0.000 1.992 217 c CB 1.078 43.405 42.510 -0.304 0.000 2.358 217 c HN 1.020 nan 8.230 nan 0.000 0.518 218 E N 0.697 120.575 120.200 -0.538 0.000 2.256 218 E HA 0.758 5.109 4.350 0.002 0.000 0.267 218 E C -1.787 174.143 176.600 -1.117 0.000 0.892 218 E CA -0.409 55.644 56.400 -0.579 0.000 0.775 218 E CB 1.237 30.851 29.700 -0.144 0.000 1.207 218 E HN 0.486 nan 8.360 nan 0.000 0.420 219 F N 0.925 120.494 119.950 -0.634 0.000 2.551 219 F HA 0.426 4.953 4.527 0.001 0.000 0.316 219 F C -2.211 173.349 175.800 -0.401 0.000 1.089 219 F CA -2.635 55.011 58.000 -0.590 0.000 0.915 219 F CB 1.693 40.073 39.000 -1.033 0.000 1.186 219 F HN 0.338 nan 8.300 nan 0.000 0.456 220 P HA 0.070 nan 4.420 nan 0.000 0.267 220 P C -0.541 176.799 177.300 0.067 0.000 1.195 220 P CA -0.004 63.095 63.100 -0.002 0.000 0.773 220 P CB 0.433 32.151 31.700 0.030 0.000 0.837 221 A N 0.000 122.842 122.820 0.036 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.072 52.037 0.059 0.000 0.836 221 A CB 0.000 19.014 19.000 0.023 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486