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 1kwu_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 1.486 122.055 120.570 -0.002 0.000 2.203 74 I HA -0.365 3.805 4.170 0.000 0.000 0.237 74 I C 2.213 178.329 176.117 -0.002 0.000 0.993 74 I CA 2.878 64.177 61.300 -0.002 0.000 1.277 74 I CB -1.772 36.227 38.000 -0.002 0.000 0.984 74 I HN 0.626 nan 8.210 nan 0.000 0.402 75 E N 0.195 120.393 120.200 -0.002 0.000 2.110 75 E HA -0.132 4.218 4.350 0.000 0.000 0.193 75 E C 2.288 178.886 176.600 -0.002 0.000 0.988 75 E CA 0.999 57.398 56.400 -0.002 0.000 0.804 75 E CB -0.296 29.403 29.700 -0.002 0.000 0.745 75 E HN 0.363 nan 8.360 nan 0.000 0.458 76 V N 1.215 121.128 119.914 -0.002 0.000 2.307 76 V HA -0.278 3.842 4.120 0.000 0.000 0.245 76 V C 1.928 178.020 176.094 -0.003 0.000 1.045 76 V CA 1.902 64.201 62.300 -0.003 0.000 1.024 76 V CB -0.398 31.423 31.823 -0.003 0.000 0.651 76 V HN 0.226 nan 8.190 nan 0.000 0.449 77 K N -0.329 120.069 120.400 -0.003 0.000 2.147 77 K HA -0.170 4.150 4.320 0.000 0.000 0.205 77 K C 2.069 178.667 176.600 -0.003 0.000 1.049 77 K CA 1.212 57.497 56.287 -0.003 0.000 0.936 77 K CB -0.335 32.164 32.500 -0.002 0.000 0.722 77 K HN 0.237 nan 8.250 nan 0.000 0.446 78 L N 1.018 122.239 121.223 -0.003 0.000 2.056 78 L HA -0.086 4.254 4.340 0.000 0.000 0.207 78 L C 2.241 179.109 176.870 -0.003 0.000 1.078 78 L CA 1.558 56.396 54.840 -0.003 0.000 0.749 78 L CB -0.549 41.508 42.059 -0.003 0.000 0.901 78 L HN 0.120 nan 8.230 nan 0.000 0.433 79 A N -0.731 122.087 122.820 -0.003 0.000 1.930 79 A HA -0.233 4.087 4.320 0.000 0.000 0.217 79 A C 2.147 179.728 177.584 -0.004 0.000 1.175 79 A CA 1.689 53.723 52.037 -0.004 0.000 0.627 79 A CB -0.862 18.136 19.000 -0.004 0.000 0.815 79 A HN 0.586 nan 8.150 nan 0.000 0.443 80 N N -0.285 118.413 118.700 -0.004 0.000 2.106 80 N HA -0.112 4.628 4.740 0.000 0.000 0.188 80 N C 1.717 177.224 175.510 -0.005 0.000 1.029 80 N CA 2.044 55.092 53.050 -0.004 0.000 0.848 80 N CB -0.355 38.129 38.487 -0.004 0.000 1.007 80 N HN 0.474 nan 8.380 nan 0.000 0.423 81 M N 0.023 119.620 119.600 -0.004 0.000 2.279 81 M HA -0.111 4.370 4.480 0.000 0.000 0.264 81 M C 2.010 178.307 176.300 -0.005 0.000 1.062 81 M CA 1.145 56.442 55.300 -0.005 0.000 1.099 81 M CB -0.241 32.357 32.600 -0.004 0.000 1.394 81 M HN 0.350 nan 8.290 nan 0.000 0.426 82 E N 0.682 120.879 120.200 -0.005 0.000 2.106 82 E HA -0.162 4.188 4.350 0.000 0.000 0.192 82 E C 1.937 178.533 176.600 -0.007 0.000 0.984 82 E CA 1.224 57.620 56.400 -0.006 0.000 0.806 82 E CB 0.096 29.793 29.700 -0.005 0.000 0.750 82 E HN 0.473 nan 8.360 nan 0.000 0.458 83 A N 1.226 124.042 122.820 -0.007 0.000 1.930 83 A HA -0.151 4.169 4.320 0.000 0.000 0.217 83 A C 1.982 179.561 177.584 -0.008 0.000 1.175 83 A CA 1.181 53.213 52.037 -0.007 0.000 0.627 83 A CB -0.341 18.655 19.000 -0.007 0.000 0.815 83 A HN 0.214 nan 8.150 nan 0.000 0.443 84 E N 0.038 120.233 120.200 -0.008 0.000 2.110 84 E HA -0.149 4.201 4.350 0.000 0.000 0.193 84 E C 1.975 178.569 176.600 -0.009 0.000 0.988 84 E CA 1.088 57.483 56.400 -0.008 0.000 0.804 84 E CB -0.342 29.354 29.700 -0.007 0.000 0.745 84 E HN 0.731 nan 8.360 nan 0.000 0.458 85 I N 1.692 122.257 120.570 -0.008 0.000 2.202 85 I HA -0.251 3.919 4.170 0.000 0.000 0.242 85 I C 2.000 178.110 176.117 -0.011 0.000 1.091 85 I CA 0.799 62.093 61.300 -0.009 0.000 1.368 85 I CB -0.297 37.698 38.000 -0.008 0.000 1.058 85 I HN 0.019 nan 8.210 nan 0.000 0.410 86 N N 0.395 119.088 118.700 -0.011 0.000 2.166 86 N HA -0.133 4.607 4.740 0.000 0.000 0.186 86 N C 1.821 177.322 175.510 -0.015 0.000 1.019 86 N CA 1.653 54.695 53.050 -0.012 0.000 0.856 86 N CB -0.535 37.946 38.487 -0.011 0.000 0.993 86 N HN 0.319 nan 8.380 nan 0.000 0.426 87 T N 1.669 116.215 114.554 -0.014 0.000 2.777 87 T HA 0.023 4.373 4.350 0.000 0.000 0.266 87 T C 2.130 176.819 174.700 -0.018 0.000 1.040 87 T CA 0.546 62.637 62.100 -0.015 0.000 1.141 87 T CB -0.138 68.722 68.868 -0.013 0.000 0.868 87 T HN 0.142 nan 8.240 nan 0.000 0.444 88 L N 0.359 121.572 121.223 -0.017 0.000 2.141 88 L HA -0.057 4.283 4.340 0.000 0.000 0.209 88 L C 2.621 179.477 176.870 -0.024 0.000 1.094 88 L CA 1.234 56.062 54.840 -0.019 0.000 0.763 88 L CB -0.360 41.689 42.059 -0.016 0.000 0.908 88 L HN 0.224 nan 8.230 nan 0.000 0.437 89 K N -0.497 119.890 120.400 -0.021 0.000 2.057 89 K HA -0.124 4.196 4.320 0.000 0.000 0.207 89 K C 2.270 178.852 176.600 -0.030 0.000 1.049 89 K CA 1.617 57.890 56.287 -0.024 0.000 0.931 89 K CB -0.164 32.325 32.500 -0.019 0.000 0.714 89 K HN 0.166 nan 8.250 nan 0.000 0.440 90 S N 1.258 116.941 115.700 -0.028 0.000 2.368 90 S HA -0.117 4.353 4.470 0.000 0.000 0.225 90 S C 1.761 176.338 174.600 -0.038 0.000 1.030 90 S CA 1.239 59.420 58.200 -0.031 0.000 0.999 90 S CB -0.078 63.106 63.200 -0.027 0.000 0.844 90 S HN 0.272 nan 8.310 nan 0.000 0.459 91 K N 0.573 120.951 120.400 -0.036 0.000 2.057 91 K HA -0.034 4.286 4.320 0.000 0.000 0.207 91 K C 2.100 178.666 176.600 -0.057 0.000 1.049 91 K CA 0.959 57.222 56.287 -0.041 0.000 0.931 91 K CB -0.365 32.116 32.500 -0.032 0.000 0.714 91 K HN 0.184 nan 8.250 nan 0.000 0.440 92 L N 2.123 123.312 121.223 -0.057 0.000 2.093 92 L HA -0.140 4.200 4.340 0.000 0.000 0.208 92 L C 1.732 178.546 176.870 -0.095 0.000 1.085 92 L CA 1.741 56.535 54.840 -0.078 0.000 0.755 92 L CB -0.299 41.724 42.059 -0.060 0.000 0.904 92 L HN 0.137 nan 8.230 nan 0.000 0.435 93 E N -0.699 119.458 120.200 -0.071 0.000 2.077 93 E HA -0.262 4.088 4.350 0.000 0.000 0.193 93 E C 2.118 178.668 176.600 -0.084 0.000 0.989 93 E CA 1.393 57.751 56.400 -0.069 0.000 0.800 93 E CB -0.378 29.292 29.700 -0.049 0.000 0.746 93 E HN 0.414 nan 8.360 nan 0.000 0.452 94 L N 1.114 122.290 121.223 -0.078 0.000 2.017 94 L HA -0.165 4.175 4.340 0.000 0.000 0.208 94 L C 2.238 179.047 176.870 -0.102 0.000 1.073 94 L CA 1.960 56.753 54.840 -0.078 0.000 0.745 94 L CB -0.755 41.267 42.059 -0.062 0.000 0.894 94 L HN 0.021 nan 8.230 nan 0.000 0.432 95 T N -0.221 114.248 114.554 -0.141 0.000 2.720 95 T HA -0.188 4.162 4.350 0.000 0.000 0.268 95 T C 1.705 176.144 174.700 -0.434 0.000 1.037 95 T CA 2.012 63.958 62.100 -0.258 0.000 1.144 95 T CB -0.523 68.172 68.868 -0.289 0.000 0.864 95 T HN 0.520 nan 8.240 nan 0.000 0.444 96 N N 0.388 118.903 118.700 -0.309 0.000 2.166 96 N HA -0.065 4.675 4.740 0.000 0.000 0.186 96 N C 1.984 177.423 175.510 -0.119 0.000 1.019 96 N CA 0.863 53.770 53.050 -0.238 0.000 0.856 96 N CB -0.015 38.385 38.487 -0.145 0.000 0.993 96 N HN 0.376 nan 8.380 nan 0.000 0.426 97 K N 0.555 120.900 120.400 -0.092 0.000 2.057 97 K HA -0.119 4.201 4.320 0.000 0.000 0.207 97 K C 1.952 178.551 176.600 -0.003 0.000 1.049 97 K CA 0.787 57.040 56.287 -0.057 0.000 0.931 97 K CB -0.182 32.277 32.500 -0.069 0.000 0.714 97 K HN 0.097 nan 8.250 nan 0.000 0.440 98 L N 0.924 122.159 121.223 0.019 0.000 2.056 98 L HA -0.150 4.190 4.340 0.000 0.000 0.207 98 L C 1.969 178.984 176.870 0.242 0.000 1.078 98 L CA 1.814 56.728 54.840 0.124 0.000 0.749 98 L CB -0.508 41.625 42.059 0.124 0.000 0.901 98 L HN 0.249 nan 8.230 nan 0.000 0.433 99 H N -1.007 118.060 119.070 -0.005 0.000 2.353 99 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 99 H C 2.106 177.386 175.328 -0.081 0.000 1.090 99 H CA 0.741 56.775 56.048 -0.022 0.000 1.327 99 H CB 0.069 29.814 29.762 -0.028 0.000 1.383 99 H HN 0.542 nan 8.280 nan 0.000 0.508 100 A N 1.288 124.096 122.820 -0.021 0.000 1.902 100 A HA -0.186 4.134 4.320 0.000 0.000 0.217 100 A C 2.146 179.553 177.584 -0.294 0.000 1.181 100 A CA 1.191 53.011 52.037 -0.362 0.000 0.623 100 A CB -0.854 17.895 19.000 -0.419 0.000 0.818 100 A HN 0.404 nan 8.150 nan 0.000 0.443 101 F N 2.104 121.923 119.950 -0.219 0.000 2.095 101 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 101 F C 2.785 178.513 175.800 -0.121 0.000 1.104 101 F CA 2.152 60.057 58.000 -0.157 0.000 1.232 101 F CB -0.493 38.452 39.000 -0.093 0.000 0.987 101 F HN 0.317 nan 8.300 nan 0.000 0.475 102 S N -0.208 115.468 115.700 -0.040 0.000 2.419 102 S HA -0.186 4.284 4.470 0.000 0.000 0.233 102 S C 1.698 176.202 174.600 -0.160 0.000 1.016 102 S CA 1.252 59.375 58.200 -0.128 0.000 0.974 102 S CB -0.537 62.649 63.200 -0.024 0.000 0.786 102 S HN 0.345 nan 8.310 nan 0.000 0.492 103 M N 0.991 120.504 119.600 -0.144 0.000 2.494 103 M HA 0.309 4.789 4.480 0.000 0.000 0.232 103 M C 1.636 177.883 176.300 -0.089 0.000 1.137 103 M CA 0.451 55.711 55.300 -0.068 0.000 1.012 103 M CB -0.868 31.770 32.600 0.063 0.000 1.567 103 M HN 0.671 nan 8.290 nan 0.000 0.486 104 G N 1.034 109.703 108.800 -0.218 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 0.276 175.069 174.900 -0.178 0.000 0.986 104 G CA 0.238 45.231 45.100 -0.178 0.000 0.643 104 G HN 0.435 nan 8.290 nan 0.000 0.522 105 K N 1.593 121.788 120.400 -0.341 0.000 2.453 105 K HA 0.311 4.631 4.320 0.000 0.000 0.280 105 K C 0.566 177.089 176.600 -0.128 0.000 1.045 105 K CA 0.296 56.378 56.287 -0.342 0.000 1.059 105 K CB 0.353 32.470 32.500 -0.638 0.000 0.901 105 K HN 0.104 nan 8.250 nan 0.000 0.475 106 K N 2.652 123.024 120.400 -0.046 0.000 2.118 106 K HA 0.146 4.466 4.320 0.000 0.000 0.267 106 K C -0.368 176.238 176.600 0.011 0.000 0.991 106 K CA -0.419 55.867 56.287 -0.001 0.000 0.916 106 K CB 1.349 33.859 32.500 0.017 0.000 1.041 106 K HN 0.869 nan 8.250 nan 0.000 0.455 107 S N -0.092 115.624 115.700 0.027 0.000 2.563 107 S HA 0.145 4.615 4.470 0.000 0.000 0.294 107 S C 1.191 175.800 174.600 0.015 0.000 1.279 107 S CA 0.349 58.562 58.200 0.021 0.000 1.069 107 S CB 0.021 63.236 63.200 0.024 0.000 0.828 107 S HN 0.880 nan 8.310 nan 0.000 0.497 108 G N 1.787 110.594 108.800 0.011 0.000 2.186 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.266 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.266 108 G C -0.017 174.891 174.900 0.013 0.000 0.982 108 G CA 0.644 45.751 45.100 0.011 0.000 0.670 108 G HN 0.756 nan 8.290 nan 0.000 0.533 109 K N 0.683 121.092 120.400 0.016 0.000 2.207 109 K HA 0.413 4.733 4.320 0.000 0.000 0.255 109 K C 0.785 177.388 176.600 0.006 0.000 0.941 109 K CA -0.707 55.590 56.287 0.016 0.000 0.825 109 K CB 1.727 34.245 32.500 0.032 0.000 1.119 109 K HN 0.602 nan 8.250 nan 0.000 0.430 110 K N 0.991 121.365 120.400 -0.043 0.000 2.187 110 K HA 0.340 4.660 4.320 0.000 0.000 0.247 110 K C -0.193 176.285 176.600 -0.203 0.000 1.019 110 K CA -0.322 55.892 56.287 -0.122 0.000 0.893 110 K CB 0.320 32.678 32.500 -0.235 0.000 1.025 110 K HN 0.497 nan 8.250 nan 0.000 0.500 111 F N -0.491 119.179 119.950 -0.467 0.000 2.578 111 F HA 0.565 5.092 4.527 0.000 0.000 0.311 111 F C -1.824 173.692 175.800 -0.473 0.000 1.094 111 F CA -1.396 56.339 58.000 -0.442 0.000 0.923 111 F CB 1.217 40.144 39.000 -0.122 0.000 1.230 111 F HN 0.326 nan 8.300 nan 0.000 0.450 112 F N 3.732 123.687 119.950 0.009 0.000 2.450 112 F HA 0.781 5.308 4.527 0.000 0.000 0.332 112 F C -0.438 175.324 175.800 -0.063 0.000 1.093 112 F CA -1.193 56.746 58.000 -0.102 0.000 1.003 112 F CB 1.886 40.874 39.000 -0.021 0.000 1.151 112 F HN 0.433 nan 8.300 nan 0.000 0.474 113 V N 0.949 120.903 119.914 0.067 0.000 2.971 113 V HA 0.753 4.873 4.120 0.000 0.000 0.309 113 V C -0.525 175.584 176.094 0.024 0.000 1.130 113 V CA -0.693 61.648 62.300 0.068 0.000 0.964 113 V CB 2.232 34.090 31.823 0.057 0.000 1.029 113 V HN 0.836 nan 8.190 nan 0.000 0.427 114 T N 1.039 115.557 114.554 -0.060 0.000 2.900 114 T HA 0.384 4.734 4.350 0.000 0.000 0.303 114 T C -0.007 174.547 174.700 -0.244 0.000 1.142 114 T CA -0.324 61.680 62.100 -0.161 0.000 1.007 114 T CB 1.590 70.298 68.868 -0.266 0.000 1.156 114 T HN 0.894 nan 8.240 nan 0.000 0.490 115 N N 1.840 120.448 118.700 -0.152 0.000 2.236 115 N HA 0.086 4.826 4.740 0.000 0.000 0.196 115 N C 0.417 175.931 175.510 0.006 0.000 1.114 115 N CA 0.046 53.061 53.050 -0.059 0.000 0.859 115 N CB -0.367 38.127 38.487 0.012 0.000 0.982 115 N HN 0.804 nan 8.380 nan 0.000 0.493 116 H N -1.241 117.854 119.070 0.042 0.000 3.211 116 H HA -0.171 4.385 4.556 -0.000 0.000 0.240 116 H C -0.503 174.843 175.328 0.030 0.000 1.148 116 H CA 1.191 57.259 56.048 0.034 0.000 1.160 116 H CB -1.623 28.155 29.762 0.027 0.000 1.232 116 H HN 0.632 nan 8.280 nan 0.000 0.321 117 E N 1.076 121.334 120.200 0.097 0.000 2.301 117 E HA 0.366 4.716 4.350 0.000 0.000 0.275 117 E C 0.039 176.682 176.600 0.072 0.000 1.030 117 E CA -0.508 55.937 56.400 0.076 0.000 0.852 117 E CB 0.874 30.608 29.700 0.057 0.000 1.060 117 E HN 0.233 nan 8.360 nan 0.000 0.401 118 R N 4.268 124.803 120.500 0.058 0.000 2.393 118 R HA 0.512 4.853 4.340 0.000 0.000 0.310 118 R C -0.187 176.156 176.300 0.072 0.000 0.968 118 R CA -0.326 55.806 56.100 0.053 0.000 0.867 118 R CB 1.314 31.609 30.300 -0.009 0.000 1.124 118 R HN 0.574 nan 8.270 nan 0.000 0.450 119 M N 0.031 119.716 119.600 0.142 0.000 2.949 119 M HA 0.549 5.029 4.480 0.000 0.000 0.270 119 M C -2.970 173.506 176.300 0.293 0.000 1.221 119 M CA -2.553 52.839 55.300 0.152 0.000 0.818 119 M CB 2.176 34.835 32.600 0.098 0.000 1.635 119 M HN 0.135 nan 8.290 nan 0.000 0.492 120 P HA 0.139 nan 4.420 nan 0.000 0.269 120 P C -0.048 177.251 177.300 -0.002 0.000 1.215 120 P CA -0.232 62.985 63.100 0.196 0.000 0.780 120 P CB 0.298 32.058 31.700 0.099 0.000 0.898 121 F N 2.877 122.489 119.950 -0.563 0.000 2.087 121 F HA -0.295 4.232 4.527 0.000 0.000 0.299 121 F C 2.246 177.836 175.800 -0.349 0.000 1.100 121 F CA 2.676 60.158 58.000 -0.863 0.000 1.226 121 F CB -0.961 37.407 39.000 -1.053 0.000 0.983 121 F HN 0.325 nan 8.300 nan 0.000 0.479 122 S N -0.337 115.225 115.700 -0.230 0.000 2.383 122 S HA -0.264 4.206 4.470 0.000 0.000 0.229 122 S C 1.995 176.449 174.600 -0.243 0.000 1.030 122 S CA 1.514 59.571 58.200 -0.240 0.000 1.002 122 S CB -0.747 62.408 63.200 -0.076 0.000 0.829 122 S HN 0.536 nan 8.310 nan 0.000 0.467 123 K N 0.584 120.886 120.400 -0.164 0.000 2.155 123 K HA 0.089 4.410 4.320 0.000 0.000 0.203 123 K C 2.103 178.617 176.600 -0.144 0.000 1.052 123 K CA 1.084 57.304 56.287 -0.111 0.000 0.948 123 K CB -0.358 32.119 32.500 -0.038 0.000 0.728 123 K HN 0.294 nan 8.250 nan 0.000 0.448 124 V N 1.904 121.694 119.914 -0.207 0.000 2.307 124 V HA -0.244 3.876 4.120 0.000 0.000 0.245 124 V C 2.087 178.011 176.094 -0.282 0.000 1.045 124 V CA 1.656 63.842 62.300 -0.190 0.000 1.024 124 V CB -0.364 31.366 31.823 -0.156 0.000 0.651 124 V HN 0.272 nan 8.190 nan 0.000 0.449 125 K N 0.296 120.404 120.400 -0.487 0.000 2.032 125 K HA -0.173 4.147 4.320 0.000 0.000 0.209 125 K C 2.319 178.779 176.600 -0.232 0.000 1.048 125 K CA 1.612 57.647 56.287 -0.419 0.000 0.927 125 K CB -0.446 31.735 32.500 -0.532 0.000 0.712 125 K HN 0.476 nan 8.250 nan 0.000 0.441 126 A N 1.341 124.046 122.820 -0.192 0.000 1.930 126 A HA -0.150 4.171 4.320 0.000 0.000 0.217 126 A C 2.069 179.603 177.584 -0.083 0.000 1.175 126 A CA 1.083 53.052 52.037 -0.114 0.000 0.627 126 A CB -0.449 18.497 19.000 -0.090 0.000 0.815 126 A HN 0.221 nan 8.150 nan 0.000 0.443 127 L N -0.123 121.050 121.223 -0.085 0.000 2.027 127 L HA -0.137 4.204 4.340 0.000 0.000 0.206 127 L C 2.429 179.275 176.870 -0.040 0.000 1.074 127 L CA 2.162 56.974 54.840 -0.046 0.000 0.745 127 L CB -1.036 41.002 42.059 -0.034 0.000 0.898 127 L HN 0.461 nan 8.230 nan 0.000 0.433 128 c N -1.029 117.523 118.600 -0.080 0.000 2.422 128 c HA -0.078 4.492 4.570 0.000 0.000 0.279 128 c C 2.882 176.924 174.090 -0.080 0.000 1.305 128 c CA 0.993 57.264 56.329 -0.096 0.000 1.757 128 c CB -1.204 41.204 42.510 -0.170 0.000 1.962 128 c HN 0.614 nan 8.230 nan 0.000 0.499 129 S N 0.567 116.219 115.700 -0.080 0.000 2.368 129 S HA -0.166 4.304 4.470 0.000 0.000 0.225 129 S C 1.755 176.347 174.600 -0.014 0.000 1.030 129 S CA 1.263 59.431 58.200 -0.055 0.000 0.999 129 S CB -0.315 62.848 63.200 -0.062 0.000 0.844 129 S HN 0.690 nan 8.310 nan 0.000 0.459 130 E N 0.844 121.040 120.200 -0.007 0.000 2.110 130 E HA -0.078 4.272 4.350 0.000 0.000 0.193 130 E C 1.456 178.085 176.600 0.048 0.000 0.988 130 E CA 0.839 57.248 56.400 0.015 0.000 0.804 130 E CB -0.242 29.465 29.700 0.012 0.000 0.745 130 E HN 0.449 nan 8.360 nan 0.000 0.458 131 L N 0.462 121.734 121.223 0.081 0.000 2.650 131 L HA 0.077 4.417 4.340 0.000 0.000 0.235 131 L C 0.083 177.104 176.870 0.251 0.000 1.149 131 L CA -0.101 54.842 54.840 0.172 0.000 0.887 131 L CB -0.071 42.154 42.059 0.277 0.000 1.021 131 L HN 0.044 nan 8.230 nan 0.000 0.441 132 R N -0.044 120.535 120.500 0.132 0.000 3.531 132 R HA -0.136 4.204 4.340 0.000 0.000 0.280 132 R C 0.209 176.578 176.300 0.115 0.000 1.130 132 R CA 0.759 56.927 56.100 0.114 0.000 0.757 132 R CB -2.582 27.793 30.300 0.124 0.000 1.218 132 R HN 0.509 nan 8.270 nan 0.000 0.454 133 G N -1.237 107.522 108.800 -0.068 0.000 3.211 133 G HA2 0.771 4.732 3.960 0.000 0.000 0.262 133 G HA3 0.771 4.732 3.960 0.000 0.000 0.262 133 G C -0.435 174.252 174.900 -0.355 0.000 1.352 133 G CA 0.307 45.101 45.100 -0.510 0.000 1.004 133 G HN 0.220 nan 8.290 nan 0.000 0.559 134 T N -3.067 111.239 114.554 -0.415 0.000 2.883 134 T HA 0.586 4.936 4.350 0.000 0.000 0.296 134 T C -0.473 174.109 174.700 -0.197 0.000 1.117 134 T CA -0.624 61.339 62.100 -0.227 0.000 1.006 134 T CB 1.447 70.228 68.868 -0.145 0.000 1.191 134 T HN 0.551 nan 8.240 nan 0.000 0.508 135 V N 1.908 121.753 119.914 -0.115 0.000 2.585 135 V HA 0.437 4.557 4.120 0.000 0.000 0.296 135 V C 1.390 177.481 176.094 -0.006 0.000 1.035 135 V CA -0.346 61.920 62.300 -0.056 0.000 1.084 135 V CB -0.122 31.700 31.823 -0.001 0.000 0.953 135 V HN 1.267 nan 8.190 nan 0.000 0.483 136 A N 6.854 129.679 122.820 0.010 0.000 2.580 136 A HA 0.291 4.611 4.320 0.000 0.000 0.244 136 A C -0.144 177.439 177.584 -0.002 0.000 1.045 136 A CA 0.510 52.573 52.037 0.044 0.000 0.761 136 A CB -0.440 18.527 19.000 -0.055 0.000 0.962 136 A HN 0.750 nan 8.150 nan 0.000 0.512 137 I N 5.509 126.111 120.570 0.054 0.000 2.468 137 I HA 0.295 4.465 4.170 0.000 0.000 0.284 137 I C -2.284 173.873 176.117 0.067 0.000 1.038 137 I CA -2.020 59.305 61.300 0.043 0.000 1.083 137 I CB 2.651 40.679 38.000 0.046 0.000 1.223 137 I HN 0.499 nan 8.210 nan 0.000 0.443 138 P HA 0.273 nan 4.420 nan 0.000 0.287 138 P C -0.321 177.102 177.300 0.205 0.000 1.281 138 P CA -0.521 62.644 63.100 0.109 0.000 0.781 138 P CB 1.444 33.248 31.700 0.173 0.000 0.903 139 R N 2.448 122.972 120.500 0.039 0.000 2.312 139 R HA 0.158 4.498 4.340 0.000 0.000 0.205 139 R C 0.435 176.588 176.300 -0.245 0.000 0.904 139 R CA 0.323 56.437 56.100 0.024 0.000 1.052 139 R CB -0.371 29.922 30.300 -0.012 0.000 1.014 139 R HN 0.675 nan 8.270 nan 0.000 0.503 140 N N -2.799 115.524 118.700 -0.628 0.000 3.106 140 N HA 0.230 4.970 4.740 0.000 0.000 0.253 140 N C 0.078 174.970 175.510 -1.031 0.000 1.506 140 N CA -0.133 52.312 53.050 -1.007 0.000 0.876 140 N CB 0.226 38.491 38.487 -0.369 0.000 1.452 140 N HN -0.215 nan 8.380 nan 0.000 0.542 141 A N -0.681 121.742 122.820 -0.663 0.000 2.019 141 A HA -0.166 4.154 4.320 0.000 0.000 0.219 141 A C 1.719 179.237 177.584 -0.110 0.000 1.164 141 A CA 1.626 53.533 52.037 -0.216 0.000 0.644 141 A CB -0.850 18.131 19.000 -0.031 0.000 0.805 141 A HN 0.760 nan 8.150 nan 0.000 0.449 142 E N -0.044 120.088 120.200 -0.113 0.000 2.028 142 E HA -0.177 4.173 4.350 0.000 0.000 0.190 142 E C 1.858 178.457 176.600 -0.003 0.000 0.984 142 E CA 1.237 57.617 56.400 -0.033 0.000 0.800 142 E CB -0.117 29.574 29.700 -0.016 0.000 0.758 142 E HN 0.762 nan 8.360 nan 0.000 0.448 143 E N 0.383 120.574 120.200 -0.015 0.000 2.153 143 E HA -0.183 4.167 4.350 0.000 0.000 0.194 143 E C 1.906 178.467 176.600 -0.065 0.000 0.988 143 E CA 0.914 57.350 56.400 0.060 0.000 0.811 143 E CB -0.153 29.613 29.700 0.110 0.000 0.746 143 E HN 0.165 nan 8.360 nan 0.000 0.466 144 N N 1.296 119.965 118.700 -0.051 0.000 2.142 144 N HA -0.186 4.554 4.740 0.000 0.000 0.186 144 N C 1.687 177.197 175.510 -0.001 0.000 1.023 144 N CA 1.227 54.296 53.050 0.031 0.000 0.852 144 N CB 0.083 38.693 38.487 0.204 0.000 0.998 144 N HN -0.017 nan 8.380 nan 0.000 0.424 145 K N -0.230 120.173 120.400 0.005 0.000 2.103 145 K HA 0.002 4.322 4.320 0.000 0.000 0.204 145 K C 1.870 178.470 176.600 0.001 0.000 1.052 145 K CA 1.032 57.326 56.287 0.012 0.000 0.945 145 K CB -0.202 32.310 32.500 0.021 0.000 0.722 145 K HN 0.208 nan 8.250 nan 0.000 0.443 146 A N 1.598 124.425 122.820 0.011 0.000 1.883 146 A HA -0.163 4.157 4.320 0.000 0.000 0.217 146 A C 2.075 179.628 177.584 -0.051 0.000 1.186 146 A CA 1.617 53.692 52.037 0.064 0.000 0.624 146 A CB -0.630 18.513 19.000 0.237 0.000 0.822 146 A HN 0.356 nan 8.150 nan 0.000 0.444 147 I N -0.735 119.645 120.570 -0.318 0.000 2.226 147 I HA -0.303 3.867 4.170 0.000 0.000 0.245 147 I C 2.811 178.831 176.117 -0.162 0.000 1.100 147 I CA 1.764 62.803 61.300 -0.434 0.000 1.374 147 I CB -0.416 37.228 38.000 -0.594 0.000 1.057 147 I HN 0.549 nan 8.210 nan 0.000 0.413 148 Q N 1.283 121.028 119.800 -0.092 0.000 2.061 148 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 148 Q C 2.013 178.013 176.000 0.001 0.000 0.984 148 Q CA 1.909 57.694 55.803 -0.030 0.000 0.846 148 Q CB 0.005 28.742 28.738 -0.001 0.000 0.902 148 Q HN 0.538 nan 8.270 nan 0.000 0.421 149 E N -0.583 119.626 120.200 0.015 0.000 2.150 149 E HA -0.150 4.200 4.350 0.000 0.000 0.193 149 E C 2.063 178.702 176.600 0.065 0.000 0.985 149 E CA 1.287 57.713 56.400 0.042 0.000 0.814 149 E CB 0.141 29.872 29.700 0.051 0.000 0.752 149 E HN 0.215 nan 8.360 nan 0.000 0.466 150 V N 1.259 121.212 119.914 0.065 0.000 2.323 150 V HA -0.218 3.902 4.120 0.000 0.000 0.244 150 V C 2.288 178.433 176.094 0.085 0.000 1.041 150 V CA 1.819 64.173 62.300 0.091 0.000 1.025 150 V CB -0.595 31.293 31.823 0.108 0.000 0.656 150 V HN 0.304 nan 8.190 nan 0.000 0.451 151 A N -1.312 121.535 122.820 0.045 0.000 1.873 151 A HA -0.187 4.133 4.320 0.000 0.000 0.215 151 A C 1.793 179.444 177.584 0.112 0.000 1.186 151 A CA 1.975 54.046 52.037 0.057 0.000 0.616 151 A CB -0.271 18.733 19.000 0.007 0.000 0.823 151 A HN 0.556 nan 8.150 nan 0.000 0.442 152 K N -2.235 118.210 120.400 0.075 0.000 3.606 152 K HA -0.182 4.138 4.320 0.000 0.000 0.289 152 K C 0.287 176.914 176.600 0.044 0.000 1.221 152 K CA 1.495 57.820 56.287 0.063 0.000 1.028 152 K CB -2.195 30.352 32.500 0.079 0.000 1.299 152 K HN 0.808 nan 8.250 nan 0.000 0.454 153 T N -2.867 111.715 114.554 0.047 0.000 2.681 153 T HA 0.452 4.802 4.350 0.000 0.000 0.296 153 T C -0.201 174.513 174.700 0.023 0.000 1.157 153 T CA -0.424 61.697 62.100 0.035 0.000 1.025 153 T CB 1.609 70.502 68.868 0.042 0.000 1.441 153 T HN 0.146 nan 8.240 nan 0.000 0.504 154 S N 0.073 115.792 115.700 0.032 0.000 2.549 154 S HA 0.553 5.023 4.470 0.000 0.000 0.286 154 S C 0.071 174.663 174.600 -0.013 0.000 1.314 154 S CA -0.430 57.773 58.200 0.004 0.000 1.062 154 S CB -0.210 63.042 63.200 0.086 0.000 0.865 154 S HN 1.517 nan 8.310 nan 0.000 0.498 155 A N 2.473 125.217 122.820 -0.127 0.000 2.486 155 A HA 0.683 5.003 4.320 0.000 0.000 0.300 155 A C -0.666 176.817 177.584 -0.170 0.000 1.048 155 A CA -0.933 51.043 52.037 -0.102 0.000 0.696 155 A CB 0.718 19.694 19.000 -0.040 0.000 1.278 155 A HN 0.736 nan 8.150 nan 0.000 0.405 156 F N 1.215 121.174 119.950 0.014 0.000 2.506 156 F HA 0.391 4.918 4.527 -0.000 0.000 0.351 156 F C 0.596 176.377 175.800 -0.033 0.000 1.136 156 F CA 0.523 58.533 58.000 0.017 0.000 1.298 156 F CB 0.659 39.814 39.000 0.259 0.000 1.145 156 F HN 0.357 nan 8.300 nan 0.000 0.593 157 L N 1.440 122.733 121.223 0.117 0.000 2.313 157 L HA 0.472 4.812 4.340 0.000 0.000 0.268 157 L C 0.867 177.812 176.870 0.124 0.000 1.010 157 L CA -0.952 53.861 54.840 -0.045 0.000 0.814 157 L CB 1.507 43.330 42.059 -0.393 0.000 1.304 157 L HN 0.715 nan 8.230 nan 0.000 0.441 158 G N 2.409 111.280 108.800 0.119 0.000 3.401 158 G HA2 0.433 4.393 3.960 0.000 0.000 0.251 158 G HA3 0.433 4.393 3.960 0.000 0.000 0.251 158 G C -0.173 174.847 174.900 0.201 0.000 0.960 158 G CA 0.090 45.327 45.100 0.229 0.000 1.900 158 G HN 0.327 nan 8.290 nan 0.000 0.645 159 I N 0.745 121.364 120.570 0.083 0.000 2.569 159 I HA 0.520 4.690 4.170 0.000 0.000 0.290 159 I C -0.219 175.929 176.117 0.051 0.000 1.088 159 I CA -0.713 60.627 61.300 0.067 0.000 1.047 159 I CB 2.781 40.759 38.000 -0.037 0.000 1.237 159 I HN 0.208 nan 8.210 nan 0.000 0.421 160 T N -0.063 114.550 114.554 0.097 0.000 2.821 160 T HA 0.375 4.725 4.350 0.000 0.000 0.306 160 T C -1.073 173.485 174.700 -0.238 0.000 1.313 160 T CA -0.715 61.371 62.100 -0.024 0.000 1.012 160 T CB 2.142 70.891 68.868 -0.199 0.000 1.298 160 T HN 0.666 nan 8.240 nan 0.000 0.502 161 D N -0.533 119.513 120.400 -0.590 0.000 2.696 161 D HA 0.179 4.820 4.640 0.000 0.000 0.269 161 D C 0.650 176.729 176.300 -0.369 0.000 1.319 161 D CA -0.418 53.157 54.000 -0.708 0.000 0.826 161 D CB 0.175 40.143 40.800 -1.387 0.000 1.086 161 D HN 0.760 nan 8.370 nan 0.000 0.481 162 E N 0.040 120.101 120.200 -0.232 0.000 2.153 162 E HA -0.111 4.239 4.350 0.000 0.000 0.194 162 E C 1.840 178.377 176.600 -0.106 0.000 0.988 162 E CA 0.973 57.290 56.400 -0.137 0.000 0.811 162 E CB 0.351 30.002 29.700 -0.082 0.000 0.746 162 E HN 0.148 nan 8.360 nan 0.000 0.466 163 V N 0.381 120.234 119.914 -0.102 0.000 2.323 163 V HA -0.095 4.026 4.120 0.000 0.000 0.244 163 V C 0.922 176.968 176.094 -0.080 0.000 1.041 163 V CA 1.337 63.594 62.300 -0.071 0.000 1.025 163 V CB 0.097 31.890 31.823 -0.050 0.000 0.656 163 V HN 0.141 nan 8.190 nan 0.000 0.451 164 T N 0.365 114.853 114.554 -0.110 0.000 2.985 164 T HA 0.310 4.660 4.350 0.000 0.000 0.315 164 T C -0.667 173.942 174.700 -0.151 0.000 1.001 164 T CA -0.428 61.611 62.100 -0.102 0.000 1.016 164 T CB 1.721 70.544 68.868 -0.076 0.000 0.993 164 T HN 0.291 nan 8.240 nan 0.000 0.454 165 E N 1.867 121.985 120.200 -0.137 0.000 2.608 165 E HA 0.280 4.630 4.350 0.000 0.000 0.259 165 E C 1.450 177.958 176.600 -0.153 0.000 0.951 165 E CA 1.885 58.189 56.400 -0.160 0.000 0.945 165 E CB -0.304 29.334 29.700 -0.103 0.000 0.916 165 E HN 0.934 nan 8.360 nan 0.000 0.477 166 G N 4.018 112.696 108.800 -0.203 0.000 2.253 166 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 166 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 166 G C -0.039 174.820 174.900 -0.069 0.000 0.998 166 G CA 0.306 45.349 45.100 -0.096 0.000 0.621 166 G HN 0.522 nan 8.290 nan 0.000 0.524 167 Q N 0.534 120.232 119.800 -0.171 0.000 2.509 167 Q HA 0.522 4.862 4.340 0.000 0.000 0.236 167 Q C -0.505 175.397 176.000 -0.164 0.000 1.073 167 Q CA -0.415 55.338 55.803 -0.083 0.000 0.867 167 Q CB 0.284 28.983 28.738 -0.065 0.000 1.181 167 Q HN 0.347 nan 8.270 nan 0.000 0.526 168 F N 2.440 122.405 119.950 0.025 0.000 2.484 168 F HA 0.253 4.780 4.527 0.000 0.000 0.360 168 F C 0.799 176.566 175.800 -0.054 0.000 1.101 168 F CA 0.409 58.427 58.000 0.030 0.000 1.251 168 F CB 0.564 39.662 39.000 0.165 0.000 1.132 168 F HN 0.216 nan 8.300 nan 0.000 0.570 169 M N 3.030 122.652 119.600 0.036 0.000 2.619 169 M HA 0.340 4.820 4.480 0.000 0.000 0.297 169 M C -0.984 175.287 176.300 -0.049 0.000 1.229 169 M CA -0.993 54.272 55.300 -0.058 0.000 0.860 169 M CB 1.963 34.559 32.600 -0.007 0.000 1.741 169 M HN 0.434 nan 8.290 nan 0.000 0.462 170 Y N -0.076 120.292 120.300 0.114 0.000 2.336 170 Y HA 0.177 4.727 4.550 0.000 0.000 0.331 170 Y C 1.664 177.614 175.900 0.082 0.000 1.211 170 Y CA -0.654 57.503 58.100 0.096 0.000 1.346 170 Y CB 0.668 39.179 38.460 0.085 0.000 1.271 170 Y HN 0.529 nan 8.280 nan 0.000 0.538 171 V N -1.844 118.227 119.914 0.262 0.000 2.809 171 V HA -0.172 3.948 4.120 0.000 0.000 0.256 171 V C 1.362 177.536 176.094 0.132 0.000 1.080 171 V CA 1.835 64.243 62.300 0.181 0.000 1.102 171 V CB -1.231 30.704 31.823 0.188 0.000 0.705 171 V HN 0.962 nan 8.190 nan 0.000 0.475 172 T N -2.156 112.485 114.554 0.145 0.000 3.129 172 T HA 0.495 4.845 4.350 0.000 0.000 0.251 172 T C 1.037 175.803 174.700 0.109 0.000 1.117 172 T CA 0.507 62.657 62.100 0.083 0.000 1.034 172 T CB -0.497 68.385 68.868 0.023 0.000 0.968 172 T HN 1.856 nan 8.240 nan 0.000 0.526 173 G N -0.565 108.337 108.800 0.170 0.000 2.788 173 G HA2 0.453 4.413 3.960 0.000 0.000 0.686 173 G HA3 0.453 4.413 3.960 0.000 0.000 0.686 173 G C 0.009 175.050 174.900 0.235 0.000 1.147 173 G CA -0.610 44.585 45.100 0.158 0.000 0.755 173 G HN 1.891 nan 8.290 nan 0.000 0.634 174 G N 0.498 109.409 108.800 0.185 0.000 2.629 174 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 174 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 174 G C -0.181 174.800 174.900 0.134 0.000 1.232 174 G CA 0.039 45.260 45.100 0.202 0.000 0.803 174 G HN 1.176 nan 8.290 nan 0.000 0.638 175 R N -0.381 120.174 120.500 0.092 0.000 2.582 175 R HA 0.478 4.818 4.340 0.000 0.000 0.271 175 R C 0.623 176.892 176.300 -0.051 0.000 1.078 175 R CA -0.773 55.332 56.100 0.008 0.000 1.127 175 R CB 0.560 30.890 30.300 0.050 0.000 1.038 175 R HN 0.437 nan 8.270 nan 0.000 0.500 176 L N 1.509 122.635 121.223 -0.162 0.000 2.514 176 L HA -0.062 4.278 4.340 0.000 0.000 0.280 176 L C 1.534 178.480 176.870 0.126 0.000 1.223 176 L CA 1.172 55.922 54.840 -0.150 0.000 0.864 176 L CB 0.993 43.041 42.059 -0.017 0.000 1.118 176 L HN 0.902 nan 8.230 nan 0.000 0.494 177 T N 0.499 115.233 114.554 0.300 0.000 3.026 177 T HA 0.133 4.483 4.350 0.000 0.000 0.245 177 T C 0.051 174.900 174.700 0.247 0.000 1.004 177 T CA -0.016 62.241 62.100 0.262 0.000 1.069 177 T CB -0.159 68.882 68.868 0.289 0.000 1.005 177 T HN 0.324 nan 8.240 nan 0.000 0.472 178 Y N 2.316 122.710 120.300 0.157 0.000 2.499 178 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 178 Y C -1.105 174.741 175.900 -0.089 0.000 0.987 178 Y CA -0.732 57.389 58.100 0.036 0.000 1.044 178 Y CB 2.129 40.629 38.460 0.067 0.000 1.245 178 Y HN 0.353 nan 8.280 nan 0.000 0.461 179 S N 3.237 118.129 115.700 -1.345 0.000 2.537 179 S HA 0.378 4.848 4.470 0.000 0.000 0.271 179 S C -1.671 171.678 174.600 -2.085 0.000 1.148 179 S CA -1.008 56.069 58.200 -1.872 0.000 0.868 179 S CB 1.596 64.185 63.200 -1.019 0.000 1.115 179 S HN 0.713 nan 8.310 nan 0.000 0.461 180 N N 0.588 117.671 118.700 -2.695 0.000 2.646 180 N HA 0.326 5.066 4.740 0.000 0.000 0.303 180 N C -1.627 173.210 175.510 -1.121 0.000 1.921 180 N CA -0.494 51.625 53.050 -1.552 0.000 0.872 180 N CB 0.137 37.931 38.487 -1.155 0.000 1.327 180 N HN 0.728 nan 8.380 nan 0.000 0.492 181 W N 1.663 122.543 121.300 -0.701 0.000 2.223 181 W HA 0.149 4.810 4.660 0.000 0.000 0.334 181 W C 1.246 177.647 176.519 -0.196 0.000 1.334 181 W CA -0.469 56.693 57.345 -0.306 0.000 1.246 181 W CB 0.633 29.948 29.460 -0.240 0.000 1.184 181 W HN 0.026 nan 8.180 nan 0.000 0.563 182 K N 3.032 123.557 120.400 0.207 0.000 2.219 182 K HA 0.030 4.350 4.320 0.000 0.000 0.258 182 K C 0.395 177.034 176.600 0.066 0.000 1.008 182 K CA -0.581 55.762 56.287 0.094 0.000 0.928 182 K CB 0.447 33.006 32.500 0.098 0.000 0.983 182 K HN 0.366 nan 8.250 nan 0.000 0.484 183 K N 2.320 122.732 120.400 0.021 0.000 2.472 183 K HA -0.140 4.180 4.320 0.000 0.000 0.280 183 K C -0.797 175.794 176.600 -0.016 0.000 1.028 183 K CA 0.780 57.066 56.287 -0.003 0.000 1.045 183 K CB 0.172 32.666 32.500 -0.009 0.000 0.902 183 K HN 0.692 nan 8.250 nan 0.000 0.478 184 D N 1.804 122.179 120.400 -0.042 0.000 3.068 184 D HA -0.139 4.501 4.640 0.000 0.000 0.218 184 D C -0.806 175.436 176.300 -0.096 0.000 1.145 184 D CA 1.110 55.072 54.000 -0.063 0.000 0.896 184 D CB -0.414 40.365 40.800 -0.036 0.000 1.105 184 D HN 0.606 nan 8.370 nan 0.000 0.423 185 E N 0.138 120.260 120.200 -0.130 0.000 2.277 185 E HA 0.452 4.802 4.350 0.000 0.000 0.266 185 E C -2.264 173.942 176.600 -0.656 0.000 0.901 185 E CA -1.569 54.694 56.400 -0.229 0.000 0.782 185 E CB 2.168 31.867 29.700 -0.002 0.000 1.228 185 E HN 0.012 nan 8.360 nan 0.000 0.424 186 P HA 0.173 nan 4.420 nan 0.000 0.284 186 P C -0.102 177.015 177.300 -0.304 0.000 1.253 186 P CA -0.272 62.381 63.100 -0.745 0.000 0.800 186 P CB 0.855 31.886 31.700 -1.114 0.000 0.961 187 N N 0.688 119.318 118.700 -0.117 0.000 2.159 187 N HA -0.010 4.730 4.740 0.000 0.000 0.217 187 N C 0.121 175.644 175.510 0.021 0.000 1.223 187 N CA -0.144 52.885 53.050 -0.036 0.000 0.896 187 N CB -0.738 37.753 38.487 0.008 0.000 1.064 187 N HN 0.306 nan 8.380 nan 0.000 0.518 188 D N 0.892 121.323 120.400 0.052 0.000 2.686 188 D HA -0.277 4.363 4.640 0.000 0.000 0.235 188 D C -0.542 175.787 176.300 0.050 0.000 1.160 188 D CA 0.580 54.614 54.000 0.056 0.000 0.645 188 D CB -1.698 39.109 40.800 0.013 0.000 1.039 188 D HN 0.506 nan 8.370 nan 0.000 0.423 189 H N -0.161 118.914 119.070 0.008 0.000 3.064 189 H HA 0.273 4.830 4.556 0.000 0.000 0.329 189 H C 1.694 177.029 175.328 0.012 0.000 1.020 189 H CA 2.030 58.082 56.048 0.007 0.000 1.402 189 H CB 0.192 29.961 29.762 0.011 0.000 1.379 189 H HN 0.532 nan 8.280 nan 0.000 0.594 190 G N 3.233 111.605 108.800 -0.712 0.000 2.651 190 G HA2 -0.434 3.527 3.960 0.000 0.000 0.315 190 G HA3 -0.434 3.527 3.960 0.000 0.000 0.315 190 G C 1.279 176.097 174.900 -0.137 0.000 1.258 190 G CA 1.760 46.631 45.100 -0.382 0.000 1.002 190 G HN 0.948 nan 8.290 nan 0.000 0.551 191 S N 0.735 116.404 115.700 -0.051 0.000 2.537 191 S HA 0.400 4.870 4.470 0.000 0.000 0.240 191 S C 1.477 176.073 174.600 -0.007 0.000 0.981 191 S CA 1.224 59.412 58.200 -0.019 0.000 0.948 191 S CB -0.365 62.840 63.200 0.007 0.000 0.759 191 S HN 2.730 nan 8.310 nan 0.000 0.531 192 G N -0.102 108.700 108.800 0.003 0.000 2.535 192 G HA2 0.227 4.187 3.960 0.000 0.000 0.662 192 G HA3 0.227 4.187 3.960 0.000 0.000 0.662 192 G C -1.580 173.350 174.900 0.051 0.000 1.417 192 G CA -1.060 44.049 45.100 0.014 0.000 0.866 192 G HN 0.252 nan 8.290 nan 0.000 0.647 193 E N 0.812 121.047 120.200 0.059 0.000 2.302 193 E HA 0.413 4.763 4.350 0.000 0.000 0.263 193 E C -0.942 175.711 176.600 0.088 0.000 0.897 193 E CA -0.759 55.698 56.400 0.095 0.000 0.809 193 E CB 1.933 31.712 29.700 0.132 0.000 1.270 193 E HN 0.338 nan 8.360 nan 0.000 0.410 194 D N 0.944 121.373 120.400 0.048 0.000 2.469 194 D HA 0.138 4.778 4.640 0.000 0.000 0.213 194 D C -0.086 176.210 176.300 -0.007 0.000 1.135 194 D CA 0.173 54.159 54.000 -0.024 0.000 0.834 194 D CB 0.478 41.219 40.800 -0.099 0.000 1.009 194 D HN 0.241 nan 8.370 nan 0.000 0.507 195 c N 0.015 118.634 118.600 0.031 0.000 2.531 195 c HA 0.762 5.332 4.570 0.000 0.000 0.369 195 c C 0.069 174.241 174.090 0.137 0.000 1.258 195 c CA -0.629 55.658 56.329 -0.070 0.000 1.876 195 c CB 2.109 44.486 42.510 -0.222 0.000 2.256 195 c HN -0.094 nan 8.230 nan 0.000 0.510 196 V N 1.202 121.150 119.914 0.057 0.000 2.709 196 V HA 0.694 4.814 4.120 0.000 0.000 0.308 196 V C -0.181 175.831 176.094 -0.137 0.000 1.062 196 V CA -0.294 61.990 62.300 -0.027 0.000 0.901 196 V CB 2.128 33.827 31.823 -0.208 0.000 1.003 196 V HN 1.047 nan 8.190 nan 0.000 0.425 197 T N 1.731 116.133 114.554 -0.253 0.000 2.876 197 T HA 0.723 5.073 4.350 0.000 0.000 0.289 197 T C -0.606 173.901 174.700 -0.320 0.000 1.014 197 T CA -0.498 61.375 62.100 -0.378 0.000 0.986 197 T CB 1.961 70.464 68.868 -0.609 0.000 1.021 197 T HN 0.640 nan 8.240 nan 0.000 0.458 198 I N 4.152 124.540 120.570 -0.303 0.000 2.342 198 I HA 0.525 4.695 4.170 0.000 0.000 0.291 198 I C 0.220 176.281 176.117 -0.092 0.000 1.010 198 I CA -0.886 60.308 61.300 -0.176 0.000 1.308 198 I CB 0.672 38.570 38.000 -0.170 0.000 1.400 198 I HN 0.762 nan 8.210 nan 0.000 0.488 199 V N 2.967 122.871 119.914 -0.017 0.000 3.262 199 V HA 0.377 4.497 4.120 0.000 0.000 0.313 199 V C 0.467 176.565 176.094 0.007 0.000 1.070 199 V CA -0.393 61.899 62.300 -0.013 0.000 1.049 199 V CB 1.087 32.913 31.823 0.004 0.000 1.157 199 V HN 0.774 nan 8.190 nan 0.000 0.454 200 D N 1.231 121.635 120.400 0.008 0.000 2.389 200 D HA -0.008 4.633 4.640 0.000 0.000 0.250 200 D C 0.658 176.967 176.300 0.016 0.000 1.136 200 D CA 0.944 54.951 54.000 0.012 0.000 0.945 200 D CB -0.352 40.455 40.800 0.011 0.000 0.890 200 D HN 0.654 nan 8.370 nan 0.000 0.525 201 N N -1.346 117.367 118.700 0.022 0.000 2.113 201 N HA 0.128 4.868 4.740 0.000 0.000 0.223 201 N C 1.448 176.977 175.510 0.032 0.000 1.310 201 N CA 0.595 53.658 53.050 0.022 0.000 0.896 201 N CB 1.451 39.950 38.487 0.019 0.000 1.097 201 N HN 0.216 nan 8.380 nan 0.000 0.507 202 G N 1.334 110.164 108.800 0.049 0.000 2.268 202 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 202 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 202 G C 0.058 175.038 174.900 0.133 0.000 1.010 202 G CA 0.060 45.208 45.100 0.080 0.000 0.618 202 G HN 0.201 nan 8.290 nan 0.000 0.516 203 L N -0.196 121.080 121.223 0.088 0.000 2.476 203 L HA 0.506 4.846 4.340 0.000 0.000 0.255 203 L C 0.615 177.649 176.870 0.273 0.000 1.218 203 L CA -0.573 54.313 54.840 0.077 0.000 0.819 203 L CB 0.225 42.305 42.059 0.035 0.000 1.119 203 L HN 0.180 nan 8.230 nan 0.000 0.485 204 W N 0.643 121.866 121.300 -0.128 0.000 2.627 204 W HA 0.434 5.094 4.660 0.000 0.000 0.339 204 W C -0.274 176.295 176.519 0.083 0.000 1.058 204 W CA -0.985 56.261 57.345 -0.164 0.000 1.223 204 W CB 0.804 29.912 29.460 -0.585 0.000 1.389 204 W HN 0.281 nan 8.180 nan 0.000 0.541 205 N N 1.913 120.788 118.700 0.292 0.000 2.336 205 N HA 0.175 4.915 4.740 0.000 0.000 0.290 205 N C -1.361 174.287 175.510 0.231 0.000 1.058 205 N CA -0.479 52.725 53.050 0.257 0.000 0.865 205 N CB 1.277 39.818 38.487 0.091 0.000 1.581 205 N HN 0.351 nan 8.380 nan 0.000 0.480 206 D N 2.496 123.053 120.400 0.261 0.000 2.345 206 D HA 0.379 5.019 4.640 0.000 0.000 0.247 206 D C -0.209 176.169 176.300 0.130 0.000 1.108 206 D CA -0.047 54.083 54.000 0.216 0.000 0.894 206 D CB 1.224 42.163 40.800 0.231 0.000 1.203 206 D HN 0.466 nan 8.370 nan 0.000 0.430 207 I N -0.171 120.474 120.570 0.124 0.000 3.195 207 I HA 0.237 4.407 4.170 0.000 0.000 0.313 207 I C -0.684 175.534 176.117 0.169 0.000 1.237 207 I CA -0.709 60.656 61.300 0.109 0.000 0.963 207 I CB 2.261 40.264 38.000 0.005 0.000 1.278 207 I HN 0.438 nan 8.210 nan 0.000 0.460 208 S N 2.476 118.283 115.700 0.178 0.000 2.546 208 S HA 0.008 4.478 4.470 0.000 0.000 0.290 208 S C 1.166 175.925 174.600 0.264 0.000 1.290 208 S CA -0.080 58.228 58.200 0.180 0.000 1.069 208 S CB 0.048 63.345 63.200 0.162 0.000 0.846 208 S HN 0.737 nan 8.310 nan 0.000 0.495 209 c N 4.421 123.114 118.600 0.155 0.000 2.422 209 c HA 0.003 4.573 4.570 0.000 0.000 0.286 209 c C 2.490 176.680 174.090 0.165 0.000 1.412 209 c CA 0.003 56.384 56.329 0.087 0.000 1.786 209 c CB -1.136 41.359 42.510 -0.025 0.000 1.835 209 c HN 0.806 nan 8.230 nan 0.000 0.533 210 Q N 0.758 120.667 119.800 0.183 0.000 2.389 210 Q HA 0.238 4.578 4.340 0.000 0.000 0.204 210 Q C 1.222 177.353 176.000 0.220 0.000 0.944 210 Q CA 0.478 56.378 55.803 0.163 0.000 0.908 210 Q CB -0.454 28.349 28.738 0.109 0.000 1.002 210 Q HN 0.694 nan 8.270 nan 0.000 0.493 211 A N 1.035 124.045 122.820 0.316 0.000 2.366 211 A HA 0.306 4.626 4.320 0.000 0.000 0.249 211 A C 0.021 177.809 177.584 0.341 0.000 1.084 211 A CA -0.164 52.039 52.037 0.277 0.000 0.794 211 A CB 0.455 19.643 19.000 0.313 0.000 1.034 211 A HN 0.095 nan 8.150 nan 0.000 0.491 212 S N 1.536 117.257 115.700 0.035 0.000 2.422 212 S HA 0.520 4.990 4.470 0.000 0.000 0.298 212 S C -0.437 173.920 174.600 -0.406 0.000 1.118 212 S CA -0.406 57.796 58.200 0.003 0.000 1.083 212 S CB 0.046 63.236 63.200 -0.016 0.000 0.971 212 S HN 0.690 nan 8.310 nan 0.000 0.478 213 H N 0.571 119.655 119.070 0.023 0.000 2.907 213 H HA 0.333 4.889 4.556 0.000 0.000 0.361 213 H C -0.164 175.161 175.328 -0.004 0.000 1.194 213 H CA -0.690 55.242 56.048 -0.193 0.000 1.152 213 H CB 1.309 30.608 29.762 -0.771 0.000 1.867 213 H HN 0.379 nan 8.280 nan 0.000 0.561 214 T N 1.406 116.013 114.554 0.088 0.000 2.908 214 T HA 0.201 4.551 4.350 0.000 0.000 0.301 214 T C 0.465 175.241 174.700 0.126 0.000 1.019 214 T CA -0.169 61.986 62.100 0.093 0.000 1.152 214 T CB 0.083 68.993 68.868 0.070 0.000 0.966 214 T HN 0.549 nan 8.240 nan 0.000 0.540 215 A N 3.722 126.605 122.820 0.104 0.000 2.302 215 A HA 0.549 4.869 4.320 0.000 0.000 0.295 215 A C -0.192 177.412 177.584 0.033 0.000 1.235 215 A CA -0.571 51.520 52.037 0.089 0.000 0.876 215 A CB 0.212 19.247 19.000 0.058 0.000 1.133 215 A HN 0.690 nan 8.150 nan 0.000 0.533 216 V N 3.338 123.272 119.914 0.034 0.000 2.409 216 V HA 0.240 4.360 4.120 0.000 0.000 0.290 216 V C -0.152 175.942 176.094 -0.000 0.000 1.017 216 V CA -0.678 61.629 62.300 0.011 0.000 0.841 216 V CB 0.887 32.707 31.823 -0.006 0.000 1.003 216 V HN 1.013 nan 8.190 nan 0.000 0.426 217 c N 3.641 122.224 118.600 -0.027 0.000 2.351 217 c HA 0.684 5.254 4.570 0.000 0.000 0.359 217 c C 0.338 174.274 174.090 -0.257 0.000 1.193 217 c CA -0.516 55.709 56.329 -0.173 0.000 2.270 217 c CB 1.058 43.436 42.510 -0.219 0.000 2.369 217 c HN 0.958 nan 8.230 nan 0.000 0.553 218 E N 0.537 120.433 120.200 -0.507 0.000 2.238 218 E HA 0.674 5.024 4.350 0.000 0.000 0.267 218 E C -1.832 174.175 176.600 -0.988 0.000 0.887 218 E CA -0.320 55.772 56.400 -0.513 0.000 0.769 218 E CB 1.022 30.662 29.700 -0.099 0.000 1.187 218 E HN 0.554 nan 8.360 nan 0.000 0.416 219 F N 2.717 122.444 119.950 -0.371 0.000 2.563 219 F HA 0.440 4.967 4.527 0.001 0.000 0.316 219 F C -2.128 173.593 175.800 -0.133 0.000 1.076 219 F CA -2.298 55.573 58.000 -0.216 0.000 0.921 219 F CB 1.654 40.520 39.000 -0.224 0.000 1.209 219 F HN 0.356 nan 8.300 nan 0.000 0.462 220 P HA 0.122 nan 4.420 nan 0.000 0.268 220 P C -0.514 176.831 177.300 0.074 0.000 1.208 220 P CA -0.051 63.080 63.100 0.050 0.000 0.777 220 P CB 0.444 32.176 31.700 0.054 0.000 0.875 221 A N 0.000 122.837 122.820 0.028 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.054 52.037 0.029 0.000 0.836 221 A CB 0.000 19.006 19.000 0.010 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486