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 1kwz_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDVGSG 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 1.022 121.591 120.570 -0.002 0.000 2.208 74 I HA -0.246 3.926 4.170 0.004 0.000 0.245 74 I C 2.284 178.400 176.117 -0.002 0.000 1.097 74 I CA 2.054 63.353 61.300 -0.002 0.000 1.363 74 I CB -0.261 37.738 38.000 -0.002 0.000 1.051 74 I HN 0.433 nan 8.210 nan 0.000 0.413 75 E N 0.386 120.585 120.200 -0.002 0.000 2.110 75 E HA -0.151 4.201 4.350 0.004 0.000 0.193 75 E C 2.210 178.808 176.600 -0.002 0.000 0.988 75 E CA 1.014 57.412 56.400 -0.002 0.000 0.804 75 E CB -0.230 29.469 29.700 -0.002 0.000 0.745 75 E HN 0.275 nan 8.360 nan 0.000 0.458 76 V N 1.020 120.932 119.914 -0.002 0.000 2.307 76 V HA -0.245 3.877 4.120 0.004 0.000 0.245 76 V C 1.976 178.068 176.094 -0.003 0.000 1.045 76 V CA 1.697 63.995 62.300 -0.003 0.000 1.024 76 V CB -0.366 31.455 31.823 -0.003 0.000 0.651 76 V HN 0.206 nan 8.190 nan 0.000 0.449 77 K N -0.308 120.090 120.400 -0.003 0.000 2.063 77 K HA -0.198 4.124 4.320 0.004 0.000 0.208 77 K C 2.130 178.728 176.600 -0.003 0.000 1.048 77 K CA 1.454 57.739 56.287 -0.003 0.000 0.928 77 K CB -0.417 32.081 32.500 -0.003 0.000 0.713 77 K HN 0.234 nan 8.250 nan 0.000 0.442 78 L N 1.123 122.345 121.223 -0.003 0.000 2.046 78 L HA -0.153 4.189 4.340 0.004 0.000 0.208 78 L C 2.253 179.121 176.870 -0.003 0.000 1.077 78 L CA 1.763 56.601 54.840 -0.003 0.000 0.747 78 L CB -0.661 41.397 42.059 -0.003 0.000 0.896 78 L HN 0.140 nan 8.230 nan 0.000 0.432 79 A N -0.590 122.228 122.820 -0.003 0.000 1.877 79 A HA -0.264 4.058 4.320 0.004 0.000 0.216 79 A C 2.100 179.682 177.584 -0.004 0.000 1.186 79 A CA 2.181 54.215 52.037 -0.004 0.000 0.620 79 A CB -0.992 18.006 19.000 -0.003 0.000 0.822 79 A HN 0.683 nan 8.150 nan 0.000 0.443 80 N N -0.664 118.034 118.700 -0.004 0.000 2.120 80 N HA -0.139 4.603 4.740 0.004 0.000 0.188 80 N C 1.859 177.366 175.510 -0.005 0.000 1.024 80 N CA 1.652 54.699 53.050 -0.004 0.000 0.852 80 N CB -0.270 38.215 38.487 -0.004 0.000 1.003 80 N HN 0.476 nan 8.380 nan 0.000 0.424 81 M N 0.821 120.418 119.600 -0.004 0.000 2.175 81 M HA -0.127 4.355 4.480 0.004 0.000 0.264 81 M C 1.710 178.007 176.300 -0.005 0.000 1.063 81 M CA 1.382 56.679 55.300 -0.005 0.000 1.119 81 M CB -0.148 32.450 32.600 -0.004 0.000 1.377 81 M HN 0.140 nan 8.290 nan 0.000 0.415 82 E N 0.432 120.629 120.200 -0.005 0.000 2.153 82 E HA -0.158 4.194 4.350 0.004 0.000 0.194 82 E C 2.063 178.660 176.600 -0.005 0.000 0.988 82 E CA 1.193 57.590 56.400 -0.005 0.000 0.811 82 E CB -0.121 29.577 29.700 -0.004 0.000 0.746 82 E HN 0.523 nan 8.360 nan 0.000 0.466 83 A N 1.336 124.153 122.820 -0.006 0.000 1.929 83 A HA -0.149 4.173 4.320 0.004 0.000 0.216 83 A C 1.948 179.528 177.584 -0.007 0.000 1.176 83 A CA 0.876 52.910 52.037 -0.006 0.000 0.628 83 A CB -0.089 18.908 19.000 -0.006 0.000 0.816 83 A HN 0.039 nan 8.150 nan 0.000 0.444 84 E N 0.139 120.335 120.200 -0.007 0.000 2.106 84 E HA -0.122 4.230 4.350 0.004 0.000 0.192 84 E C 1.949 178.544 176.600 -0.008 0.000 0.984 84 E CA 0.923 57.319 56.400 -0.007 0.000 0.806 84 E CB -0.346 29.350 29.700 -0.007 0.000 0.750 84 E HN 0.724 nan 8.360 nan 0.000 0.458 85 I N 1.404 121.970 120.570 -0.007 0.000 2.226 85 I HA -0.289 3.883 4.170 0.004 0.000 0.245 85 I C 1.965 178.077 176.117 -0.008 0.000 1.100 85 I CA 1.033 62.329 61.300 -0.007 0.000 1.374 85 I CB -0.387 37.609 38.000 -0.006 0.000 1.057 85 I HN 0.120 nan 8.210 nan 0.000 0.413 86 N N 0.020 118.715 118.700 -0.008 0.000 2.069 86 N HA -0.170 4.572 4.740 0.004 0.000 0.191 86 N C 1.687 177.190 175.510 -0.010 0.000 1.031 86 N CA 1.855 54.900 53.050 -0.009 0.000 0.852 86 N CB -0.153 38.329 38.487 -0.008 0.000 1.018 86 N HN 0.296 nan 8.380 nan 0.000 0.423 87 T N 1.522 116.069 114.554 -0.011 0.000 2.746 87 T HA -0.085 4.267 4.350 0.004 0.000 0.267 87 T C 1.974 176.667 174.700 -0.013 0.000 1.039 87 T CA 0.708 62.801 62.100 -0.012 0.000 1.142 87 T CB -0.250 68.612 68.868 -0.011 0.000 0.866 87 T HN 0.162 nan 8.240 nan 0.000 0.444 88 L N 0.295 121.511 121.223 -0.012 0.000 2.093 88 L HA -0.100 4.242 4.340 0.004 0.000 0.208 88 L C 2.603 179.465 176.870 -0.014 0.000 1.085 88 L CA 1.404 56.237 54.840 -0.012 0.000 0.755 88 L CB -0.278 41.774 42.059 -0.011 0.000 0.904 88 L HN 0.255 nan 8.230 nan 0.000 0.435 89 K N -0.828 119.564 120.400 -0.013 0.000 2.057 89 K HA -0.126 4.197 4.320 0.004 0.000 0.207 89 K C 2.175 178.766 176.600 -0.015 0.000 1.049 89 K CA 1.614 57.894 56.287 -0.013 0.000 0.931 89 K CB -0.124 32.370 32.500 -0.010 0.000 0.714 89 K HN 0.185 nan 8.250 nan 0.000 0.440 90 S N 1.180 116.871 115.700 -0.016 0.000 2.368 90 S HA -0.135 4.337 4.470 0.004 0.000 0.224 90 S C 1.878 176.465 174.600 -0.022 0.000 1.029 90 S CA 1.122 59.310 58.200 -0.019 0.000 0.988 90 S CB -0.067 63.121 63.200 -0.019 0.000 0.838 90 S HN 0.284 nan 8.310 nan 0.000 0.462 91 K N 0.772 121.160 120.400 -0.020 0.000 2.097 91 K HA -0.081 4.241 4.320 0.004 0.000 0.206 91 K C 2.130 178.717 176.600 -0.023 0.000 1.049 91 K CA 0.994 57.268 56.287 -0.022 0.000 0.933 91 K CB -0.236 32.253 32.500 -0.019 0.000 0.717 91 K HN 0.216 nan 8.250 nan 0.000 0.442 92 L N 1.981 123.191 121.223 -0.022 0.000 2.017 92 L HA -0.153 4.189 4.340 0.004 0.000 0.208 92 L C 2.242 179.096 176.870 -0.027 0.000 1.073 92 L CA 1.946 56.772 54.840 -0.024 0.000 0.745 92 L CB -0.660 41.386 42.059 -0.023 0.000 0.894 92 L HN 0.293 nan 8.230 nan 0.000 0.432 93 E N -0.539 119.646 120.200 -0.025 0.000 2.130 93 E HA -0.273 4.079 4.350 0.004 0.000 0.196 93 E C 2.274 178.855 176.600 -0.033 0.000 0.998 93 E CA 1.621 58.005 56.400 -0.027 0.000 0.806 93 E CB -0.278 29.408 29.700 -0.023 0.000 0.738 93 E HN 0.634 nan 8.360 nan 0.000 0.459 94 L N 0.516 121.719 121.223 -0.033 0.000 2.056 94 L HA -0.142 4.200 4.340 0.004 0.000 0.207 94 L C 2.329 179.179 176.870 -0.034 0.000 1.078 94 L CA 1.737 56.552 54.840 -0.040 0.000 0.749 94 L CB -0.471 41.564 42.059 -0.039 0.000 0.901 94 L HN 0.229 nan 8.230 nan 0.000 0.433 95 T N 0.043 114.582 114.554 -0.026 0.000 2.720 95 T HA -0.219 4.133 4.350 0.004 0.000 0.268 95 T C 1.531 176.230 174.700 -0.003 0.000 1.037 95 T CA 2.094 64.186 62.100 -0.014 0.000 1.144 95 T CB -0.465 68.390 68.868 -0.021 0.000 0.864 95 T HN 0.501 nan 8.240 nan 0.000 0.444 96 N N 0.330 119.017 118.700 -0.022 0.000 2.120 96 N HA -0.059 4.683 4.740 0.004 0.000 0.188 96 N C 2.011 177.503 175.510 -0.031 0.000 1.024 96 N CA 0.855 53.891 53.050 -0.024 0.000 0.852 96 N CB -0.000 38.462 38.487 -0.041 0.000 1.003 96 N HN 0.373 nan 8.380 nan 0.000 0.424 97 K N 0.613 120.985 120.400 -0.046 0.000 2.025 97 K HA -0.117 4.205 4.320 0.004 0.000 0.207 97 K C 1.978 178.544 176.600 -0.057 0.000 1.049 97 K CA 0.799 57.045 56.287 -0.069 0.000 0.933 97 K CB -0.269 32.187 32.500 -0.074 0.000 0.714 97 K HN 0.075 nan 8.250 nan 0.000 0.438 98 L N 1.316 122.520 121.223 -0.032 0.000 2.042 98 L HA -0.215 4.127 4.340 0.004 0.000 0.210 98 L C 2.410 179.308 176.870 0.047 0.000 1.076 98 L CA 1.864 56.707 54.840 0.006 0.000 0.749 98 L CB -0.769 41.291 42.059 0.002 0.000 0.893 98 L HN 0.327 nan 8.230 nan 0.000 0.432 99 H N -0.419 118.617 119.070 -0.056 0.000 2.321 99 H HA -0.156 4.402 4.556 0.004 0.000 0.300 99 H C 1.917 177.133 175.328 -0.186 0.000 1.087 99 H CA 1.680 57.684 56.048 -0.075 0.000 1.319 99 H CB 0.174 29.892 29.762 -0.073 0.000 1.379 99 H HN 0.460 nan 8.280 nan 0.000 0.501 100 A N 0.891 123.435 122.820 -0.460 0.000 1.908 100 A HA -0.206 4.116 4.320 0.004 0.000 0.218 100 A C 2.409 179.596 177.584 -0.662 0.000 1.181 100 A CA 1.514 52.934 52.037 -1.028 0.000 0.627 100 A CB -1.322 17.159 19.000 -0.867 0.000 0.818 100 A HN 0.538 nan 8.150 nan 0.000 0.445 101 F N 2.027 121.722 119.950 -0.424 0.000 2.095 101 F HA -0.226 4.303 4.527 0.003 0.000 0.298 101 F C 2.798 178.472 175.800 -0.211 0.000 1.104 101 F CA 2.188 60.035 58.000 -0.254 0.000 1.232 101 F CB -0.430 38.472 39.000 -0.164 0.000 0.987 101 F HN 0.324 nan 8.300 nan 0.000 0.475 102 S N -0.345 115.278 115.700 -0.129 0.000 2.419 102 S HA -0.173 4.299 4.470 0.004 0.000 0.233 102 S C 1.684 176.151 174.600 -0.220 0.000 1.016 102 S CA 1.184 59.282 58.200 -0.170 0.000 0.974 102 S CB -0.489 62.676 63.200 -0.059 0.000 0.786 102 S HN 0.340 nan 8.310 nan 0.000 0.492 103 M N 0.937 120.372 119.600 -0.276 0.000 2.494 103 M HA 0.315 4.797 4.480 0.004 0.000 0.232 103 M C 1.566 177.872 176.300 0.010 0.000 1.137 103 M CA 0.492 55.736 55.300 -0.094 0.000 1.012 103 M CB -0.732 31.887 32.600 0.031 0.000 1.567 103 M HN 0.664 nan 8.290 nan 0.000 0.486 104 G N 1.085 109.791 108.800 -0.156 0.000 2.159 104 G HA2 -0.234 3.728 3.960 0.004 0.000 0.227 104 G HA3 -0.234 3.728 3.960 0.004 0.000 0.227 104 G C 0.260 175.135 174.900 -0.041 0.000 0.986 104 G CA 0.012 45.050 45.100 -0.104 0.000 0.651 104 G HN 0.454 nan 8.290 nan 0.000 0.523 105 K N 1.070 121.403 120.400 -0.112 0.000 2.416 105 K HA 0.300 4.622 4.320 0.004 0.000 0.283 105 K C 0.289 176.877 176.600 -0.020 0.000 1.037 105 K CA -0.104 56.159 56.287 -0.039 0.000 0.995 105 K CB 0.288 32.633 32.500 -0.258 0.000 0.938 105 K HN 0.008 nan 8.250 nan 0.000 0.475 106 K N 2.186 122.604 120.400 0.031 0.000 2.118 106 K HA 0.144 4.466 4.320 0.004 0.000 0.267 106 K C -0.210 176.415 176.600 0.043 0.000 0.991 106 K CA -0.465 55.844 56.287 0.037 0.000 0.916 106 K CB 1.488 34.014 32.500 0.044 0.000 1.041 106 K HN 0.561 nan 8.250 nan 0.000 0.455 107 S N 0.456 116.189 115.700 0.054 0.000 2.563 107 S HA 0.136 4.608 4.470 0.004 0.000 0.294 107 S C 1.203 175.818 174.600 0.026 0.000 1.279 107 S CA 1.000 59.224 58.200 0.040 0.000 1.069 107 S CB -0.079 63.145 63.200 0.040 0.000 0.828 107 S HN 0.816 nan 8.310 nan 0.000 0.497 108 G N 2.335 111.144 108.800 0.015 0.000 2.187 108 G HA2 -0.243 3.719 3.960 0.004 0.000 0.261 108 G HA3 -0.243 3.719 3.960 0.004 0.000 0.261 108 G C -0.111 174.795 174.900 0.009 0.000 1.000 108 G CA 0.344 45.450 45.100 0.010 0.000 0.718 108 G HN 0.512 nan 8.290 nan 0.000 0.519 109 K N 0.006 120.412 120.400 0.011 0.000 2.328 109 K HA 0.470 4.792 4.320 0.004 0.000 0.246 109 K C 0.497 177.076 176.600 -0.036 0.000 0.955 109 K CA -0.888 55.402 56.287 0.005 0.000 0.817 109 K CB 1.546 34.069 32.500 0.039 0.000 1.208 109 K HN 0.236 nan 8.250 nan 0.000 0.432 110 K N 0.716 121.042 120.400 -0.124 0.000 2.319 110 K HA 0.105 4.427 4.320 0.004 0.000 0.265 110 K C -0.129 176.265 176.600 -0.343 0.000 1.000 110 K CA -0.146 55.977 56.287 -0.274 0.000 0.943 110 K CB 0.241 32.435 32.500 -0.509 0.000 0.950 110 K HN 0.331 nan 8.250 nan 0.000 0.485 111 F N 3.731 123.455 119.950 -0.376 0.000 2.371 111 F HA 0.320 4.850 4.527 0.004 0.000 0.363 111 F C -1.197 174.470 175.800 -0.222 0.000 1.122 111 F CA -1.355 56.521 58.000 -0.207 0.000 1.129 111 F CB -0.004 38.995 39.000 -0.002 0.000 1.173 111 F HN 0.234 nan 8.300 nan 0.000 0.489 112 F N 5.855 125.769 119.950 -0.060 0.000 2.421 112 F HA 0.667 5.196 4.527 0.003 0.000 0.337 112 F C -0.110 175.447 175.800 -0.406 0.000 1.105 112 F CA -0.968 56.901 58.000 -0.218 0.000 1.049 112 F CB 1.592 40.547 39.000 -0.074 0.000 1.139 112 F HN 0.343 nan 8.300 nan 0.000 0.479 113 V N 1.977 121.773 119.914 -0.196 0.000 3.120 113 V HA 0.789 4.912 4.120 0.004 0.000 0.303 113 V C -1.213 174.821 176.094 -0.101 0.000 1.238 113 V CA -0.133 62.043 62.300 -0.206 0.000 1.008 113 V CB 2.448 34.029 31.823 -0.404 0.000 1.064 113 V HN 0.875 nan 8.190 nan 0.000 0.434 114 T N 2.633 117.103 114.554 -0.141 0.000 2.883 114 T HA 0.443 4.795 4.350 0.004 0.000 0.301 114 T C -0.079 174.459 174.700 -0.270 0.000 1.158 114 T CA 0.031 62.012 62.100 -0.198 0.000 1.007 114 T CB 1.571 70.274 68.868 -0.275 0.000 1.186 114 T HN 1.032 nan 8.240 nan 0.000 0.499 115 N N 1.595 120.194 118.700 -0.169 0.000 2.203 115 N HA 0.072 4.815 4.740 0.004 0.000 0.207 115 N C 0.229 175.741 175.510 0.003 0.000 1.130 115 N CA -0.029 52.981 53.050 -0.067 0.000 0.861 115 N CB -0.413 38.083 38.487 0.016 0.000 1.005 115 N HN 0.816 nan 8.380 nan 0.000 0.507 116 H N -0.943 118.147 119.070 0.033 0.000 2.899 116 H HA -0.163 4.395 4.556 0.003 0.000 0.282 116 H C -0.701 174.639 175.328 0.020 0.000 1.198 116 H CA 1.104 57.166 56.048 0.024 0.000 1.140 116 H CB -1.745 28.028 29.762 0.020 0.000 1.317 116 H HN 0.615 nan 8.280 nan 0.000 0.375 117 E N 1.006 121.258 120.200 0.087 0.000 2.197 117 E HA 0.378 4.730 4.350 0.004 0.000 0.281 117 E C -0.052 176.583 176.600 0.059 0.000 0.995 117 E CA -0.665 55.776 56.400 0.068 0.000 0.808 117 E CB 1.005 30.737 29.700 0.054 0.000 1.093 117 E HN 0.235 nan 8.360 nan 0.000 0.394 118 R N 4.453 124.978 120.500 0.042 0.000 2.312 118 R HA 0.491 4.833 4.340 0.004 0.000 0.311 118 R C -0.016 176.316 176.300 0.052 0.000 1.004 118 R CA -0.162 55.954 56.100 0.027 0.000 0.902 118 R CB 1.150 31.426 30.300 -0.041 0.000 1.073 118 R HN 0.557 nan 8.270 nan 0.000 0.457 119 M N 0.297 119.968 119.600 0.118 0.000 2.773 119 M HA 0.565 5.047 4.480 0.004 0.000 0.270 119 M C -2.970 173.507 176.300 0.294 0.000 1.238 119 M CA -2.551 52.836 55.300 0.144 0.000 0.832 119 M CB 2.363 35.026 32.600 0.105 0.000 1.672 119 M HN 0.141 nan 8.290 nan 0.000 0.480 120 P HA 0.165 nan 4.420 nan 0.000 0.272 120 P C -0.062 177.328 177.300 0.150 0.000 1.223 120 P CA -0.280 62.992 63.100 0.286 0.000 0.784 120 P CB 0.302 32.090 31.700 0.147 0.000 0.923 121 F N 2.552 122.284 119.950 -0.364 0.000 2.120 121 F HA -0.281 4.247 4.527 0.002 0.000 0.300 121 F C 2.232 177.856 175.800 -0.294 0.000 1.095 121 F CA 2.577 60.136 58.000 -0.734 0.000 1.249 121 F CB -0.918 37.457 39.000 -1.042 0.000 0.995 121 F HN 0.311 nan 8.300 nan 0.000 0.480 122 S N -0.358 115.246 115.700 -0.159 0.000 2.383 122 S HA -0.263 4.210 4.470 0.004 0.000 0.229 122 S C 1.998 176.483 174.600 -0.191 0.000 1.030 122 S CA 1.513 59.604 58.200 -0.181 0.000 1.002 122 S CB -0.702 62.464 63.200 -0.056 0.000 0.829 122 S HN 0.524 nan 8.310 nan 0.000 0.467 123 K N 0.665 120.996 120.400 -0.115 0.000 2.103 123 K HA 0.098 4.421 4.320 0.004 0.000 0.204 123 K C 2.180 178.714 176.600 -0.109 0.000 1.052 123 K CA 1.092 57.333 56.287 -0.077 0.000 0.945 123 K CB -0.459 32.035 32.500 -0.010 0.000 0.722 123 K HN 0.265 nan 8.250 nan 0.000 0.443 124 V N 2.120 121.951 119.914 -0.138 0.000 2.287 124 V HA -0.284 3.839 4.120 0.004 0.000 0.248 124 V C 2.133 178.079 176.094 -0.247 0.000 1.053 124 V CA 1.765 63.984 62.300 -0.135 0.000 1.027 124 V CB -0.398 31.381 31.823 -0.073 0.000 0.646 124 V HN 0.289 nan 8.190 nan 0.000 0.447 125 K N -0.023 120.106 120.400 -0.451 0.000 2.063 125 K HA -0.174 4.148 4.320 0.004 0.000 0.208 125 K C 2.294 178.755 176.600 -0.231 0.000 1.048 125 K CA 1.567 57.604 56.287 -0.417 0.000 0.928 125 K CB -0.416 31.748 32.500 -0.561 0.000 0.713 125 K HN 0.494 nan 8.250 nan 0.000 0.442 126 A N 1.238 123.947 122.820 -0.184 0.000 1.898 126 A HA -0.145 4.177 4.320 0.004 0.000 0.216 126 A C 2.049 179.585 177.584 -0.080 0.000 1.181 126 A CA 1.030 53.001 52.037 -0.110 0.000 0.620 126 A CB -0.481 18.469 19.000 -0.083 0.000 0.819 126 A HN 0.218 nan 8.150 nan 0.000 0.442 127 L N 0.100 121.276 121.223 -0.077 0.000 1.976 127 L HA -0.174 4.168 4.340 0.004 0.000 0.209 127 L C 2.511 179.358 176.870 -0.038 0.000 1.071 127 L CA 2.292 57.107 54.840 -0.042 0.000 0.746 127 L CB -1.144 40.898 42.059 -0.029 0.000 0.890 127 L HN 0.478 nan 8.230 nan 0.000 0.432 128 c N -1.070 117.483 118.600 -0.077 0.000 2.413 128 c HA -0.154 4.418 4.570 0.004 0.000 0.276 128 c C 3.251 177.290 174.090 -0.085 0.000 1.248 128 c CA 1.192 57.460 56.329 -0.102 0.000 1.742 128 c CB -1.281 41.123 42.510 -0.176 0.000 2.017 128 c HN 0.783 nan 8.230 nan 0.000 0.481 129 S N 0.576 116.225 115.700 -0.086 0.000 2.383 129 S HA -0.249 4.223 4.470 0.004 0.000 0.229 129 S C 1.925 176.515 174.600 -0.016 0.000 1.030 129 S CA 2.043 60.209 58.200 -0.058 0.000 1.002 129 S CB -0.499 62.660 63.200 -0.068 0.000 0.829 129 S HN 0.770 nan 8.310 nan 0.000 0.467 130 E N 0.070 120.264 120.200 -0.009 0.000 2.204 130 E HA -0.047 4.305 4.350 0.004 0.000 0.194 130 E C 1.438 178.066 176.600 0.046 0.000 0.989 130 E CA 0.939 57.346 56.400 0.012 0.000 0.824 130 E CB -0.124 29.579 29.700 0.005 0.000 0.756 130 E HN 0.617 nan 8.360 nan 0.000 0.477 131 L N 0.313 121.586 121.223 0.084 0.000 2.611 131 L HA 0.212 4.554 4.340 0.004 0.000 0.229 131 L C 0.182 177.208 176.870 0.260 0.000 1.137 131 L CA -0.253 54.692 54.840 0.174 0.000 0.901 131 L CB 0.232 42.459 42.059 0.281 0.000 1.098 131 L HN 0.052 nan 8.230 nan 0.000 0.456 132 R N 0.010 120.596 120.500 0.143 0.000 3.656 132 R HA -0.129 4.213 4.340 0.004 0.000 0.297 132 R C 0.224 176.602 176.300 0.130 0.000 1.166 132 R CA 0.732 56.910 56.100 0.130 0.000 0.799 132 R CB -2.427 27.959 30.300 0.144 0.000 1.285 132 R HN 0.520 nan 8.270 nan 0.000 0.477 133 G N -1.085 107.676 108.800 -0.064 0.000 3.262 133 G HA2 0.770 4.732 3.960 0.004 0.000 0.229 133 G HA3 0.770 4.732 3.960 0.004 0.000 0.229 133 G C -0.265 174.437 174.900 -0.331 0.000 1.280 133 G CA 0.411 45.221 45.100 -0.484 0.000 0.951 133 G HN 0.255 nan 8.290 nan 0.000 0.589 134 T N -3.491 110.827 114.554 -0.393 0.000 2.816 134 T HA 0.577 4.929 4.350 0.004 0.000 0.299 134 T C -0.609 173.974 174.700 -0.195 0.000 1.230 134 T CA -0.605 61.362 62.100 -0.221 0.000 1.007 134 T CB 1.234 70.019 68.868 -0.138 0.000 1.289 134 T HN 0.609 nan 8.240 nan 0.000 0.508 135 V N 1.656 121.501 119.914 -0.115 0.000 2.655 135 V HA 0.498 4.620 4.120 0.004 0.000 0.300 135 V C 1.378 177.477 176.094 0.007 0.000 1.044 135 V CA -0.369 61.901 62.300 -0.051 0.000 1.095 135 V CB 0.176 32.000 31.823 0.002 0.000 0.952 135 V HN 1.270 nan 8.190 nan 0.000 0.485 136 A N 6.341 129.183 122.820 0.037 0.000 2.567 136 A HA 0.408 4.730 4.320 0.004 0.000 0.240 136 A C -0.191 177.434 177.584 0.068 0.000 1.053 136 A CA 0.361 52.464 52.037 0.110 0.000 0.755 136 A CB -0.379 18.651 19.000 0.051 0.000 0.978 136 A HN 0.748 nan 8.150 nan 0.000 0.507 137 I N 4.509 125.155 120.570 0.126 0.000 2.468 137 I HA 0.267 4.439 4.170 0.004 0.000 0.284 137 I C -2.564 173.615 176.117 0.105 0.000 1.038 137 I CA -2.006 59.348 61.300 0.089 0.000 1.083 137 I CB 2.570 40.604 38.000 0.057 0.000 1.223 137 I HN 0.378 nan 8.210 nan 0.000 0.443 138 P HA 0.263 nan 4.420 nan 0.000 0.282 138 P C 0.065 177.466 177.300 0.168 0.000 1.274 138 P CA -0.509 62.655 63.100 0.107 0.000 0.770 138 P CB 0.735 32.565 31.700 0.216 0.000 0.867 139 R N 2.221 122.738 120.500 0.028 0.000 2.290 139 R HA 0.186 4.528 4.340 0.004 0.000 0.197 139 R C 0.256 176.497 176.300 -0.098 0.000 0.913 139 R CA 0.409 56.525 56.100 0.027 0.000 1.040 139 R CB -0.431 29.858 30.300 -0.020 0.000 0.992 139 R HN 0.647 nan 8.270 nan 0.000 0.500 140 N N -2.939 115.493 118.700 -0.447 0.000 3.116 140 N HA 0.199 4.941 4.740 0.004 0.000 0.244 140 N C 0.047 174.859 175.510 -1.163 0.000 1.485 140 N CA -0.102 52.480 53.050 -0.780 0.000 0.884 140 N CB 0.239 38.562 38.487 -0.275 0.000 1.415 140 N HN -0.214 nan 8.380 nan 0.000 0.524 141 A N -0.334 121.962 122.820 -0.873 0.000 1.972 141 A HA -0.127 4.195 4.320 0.004 0.000 0.219 141 A C 1.479 178.937 177.584 -0.211 0.000 1.169 141 A CA 1.725 53.519 52.037 -0.405 0.000 0.635 141 A CB -0.876 18.101 19.000 -0.038 0.000 0.810 141 A HN 0.733 nan 8.150 nan 0.000 0.446 142 E N 0.271 120.369 120.200 -0.170 0.000 2.072 142 E HA -0.136 4.217 4.350 0.004 0.000 0.191 142 E C 1.880 178.447 176.600 -0.055 0.000 0.985 142 E CA 1.524 57.879 56.400 -0.075 0.000 0.801 142 E CB -0.259 29.417 29.700 -0.041 0.000 0.750 142 E HN 0.771 nan 8.360 nan 0.000 0.452 143 E N -0.083 120.069 120.200 -0.080 0.000 2.285 143 E HA -0.089 4.263 4.350 0.004 0.000 0.194 143 E C 1.669 178.166 176.600 -0.171 0.000 0.997 143 E CA 0.534 56.920 56.400 -0.023 0.000 0.845 143 E CB -0.059 29.686 29.700 0.074 0.000 0.782 143 E HN 0.156 nan 8.360 nan 0.000 0.491 144 N N 1.503 120.112 118.700 -0.151 0.000 2.142 144 N HA -0.170 4.572 4.740 0.004 0.000 0.186 144 N C 1.704 177.178 175.510 -0.059 0.000 1.023 144 N CA 1.129 54.149 53.050 -0.050 0.000 0.852 144 N CB 0.119 38.659 38.487 0.088 0.000 0.998 144 N HN -0.050 nan 8.380 nan 0.000 0.424 145 K N -0.182 120.187 120.400 -0.052 0.000 2.097 145 K HA -0.041 4.281 4.320 0.004 0.000 0.205 145 K C 1.853 178.421 176.600 -0.053 0.000 1.050 145 K CA 1.106 57.373 56.287 -0.032 0.000 0.938 145 K CB -0.204 32.287 32.500 -0.016 0.000 0.718 145 K HN 0.230 nan 8.250 nan 0.000 0.442 146 A N 1.532 124.310 122.820 -0.070 0.000 1.865 146 A HA -0.165 4.157 4.320 0.004 0.000 0.217 146 A C 2.074 179.551 177.584 -0.178 0.000 1.191 146 A CA 1.635 53.643 52.037 -0.049 0.000 0.623 146 A CB -0.644 18.403 19.000 0.079 0.000 0.826 146 A HN 0.342 nan 8.150 nan 0.000 0.444 147 I N -0.559 119.750 120.570 -0.434 0.000 2.286 147 I HA -0.304 3.868 4.170 0.004 0.000 0.248 147 I C 2.805 178.808 176.117 -0.189 0.000 1.115 147 I CA 1.742 62.764 61.300 -0.463 0.000 1.392 147 I CB -0.426 37.228 38.000 -0.577 0.000 1.065 147 I HN 0.571 nan 8.210 nan 0.000 0.418 148 Q N 1.612 121.341 119.800 -0.118 0.000 2.061 148 Q HA -0.271 4.071 4.340 0.004 0.000 0.204 148 Q C 2.049 178.035 176.000 -0.023 0.000 0.984 148 Q CA 2.348 58.124 55.803 -0.046 0.000 0.846 148 Q CB -0.095 28.634 28.738 -0.015 0.000 0.902 148 Q HN 0.691 nan 8.270 nan 0.000 0.421 149 E N -0.793 119.397 120.200 -0.018 0.000 2.274 149 E HA -0.109 4.244 4.350 0.004 0.000 0.194 149 E C 1.869 178.486 176.600 0.027 0.000 0.996 149 E CA 1.129 57.535 56.400 0.010 0.000 0.840 149 E CB -0.033 29.676 29.700 0.015 0.000 0.772 149 E HN 0.205 nan 8.360 nan 0.000 0.491 150 V N 1.506 121.426 119.914 0.010 0.000 2.407 150 V HA -0.132 3.990 4.120 0.004 0.000 0.245 150 V C 2.499 178.613 176.094 0.035 0.000 1.041 150 V CA 1.652 63.970 62.300 0.029 0.000 1.040 150 V CB -0.287 31.545 31.823 0.016 0.000 0.671 150 V HN 0.464 nan 8.190 nan 0.000 0.455 151 A N -1.454 121.369 122.820 0.005 0.000 1.872 151 A HA -0.133 4.189 4.320 0.004 0.000 0.214 151 A C 1.869 179.506 177.584 0.089 0.000 1.187 151 A CA 1.851 53.904 52.037 0.027 0.000 0.614 151 A CB -0.162 18.831 19.000 -0.012 0.000 0.826 151 A HN 0.403 nan 8.150 nan 0.000 0.442 152 K N -2.100 118.336 120.400 0.059 0.000 4.018 152 K HA -0.181 4.141 4.320 0.004 0.000 0.416 152 K C 0.849 177.472 176.600 0.039 0.000 0.464 152 K CA 2.311 58.631 56.287 0.055 0.000 1.816 152 K CB -2.552 29.994 32.500 0.077 0.000 0.928 152 K HN 0.806 nan 8.250 nan 0.000 0.497 153 T N -1.582 113.001 114.554 0.048 0.000 2.768 153 T HA 0.546 4.898 4.350 0.004 0.000 0.268 153 T C 0.197 174.912 174.700 0.026 0.000 0.969 153 T CA -0.034 62.086 62.100 0.034 0.000 1.008 153 T CB 1.773 70.662 68.868 0.035 0.000 1.371 153 T HN 0.260 nan 8.240 nan 0.000 0.587 154 S N 0.026 115.749 115.700 0.037 0.000 2.510 154 S HA 0.584 5.056 4.470 0.004 0.000 0.279 154 S C -0.090 174.522 174.600 0.019 0.000 1.284 154 S CA -0.646 57.577 58.200 0.037 0.000 1.059 154 S CB -0.326 62.956 63.200 0.137 0.000 0.901 154 S HN 1.271 nan 8.310 nan 0.000 0.491 155 A N 3.294 126.064 122.820 -0.083 0.000 2.435 155 A HA 0.727 5.049 4.320 0.004 0.000 0.304 155 A C -0.590 176.907 177.584 -0.145 0.000 1.064 155 A CA -0.951 51.036 52.037 -0.083 0.000 0.727 155 A CB 0.748 19.728 19.000 -0.033 0.000 1.284 155 A HN 0.781 nan 8.150 nan 0.000 0.415 156 F N 0.969 120.930 119.950 0.019 0.000 2.459 156 F HA 0.405 4.934 4.527 0.003 0.000 0.346 156 F C 0.538 176.315 175.800 -0.039 0.000 1.128 156 F CA 0.357 58.359 58.000 0.002 0.000 1.268 156 F CB 0.708 39.858 39.000 0.252 0.000 1.161 156 F HN 0.338 nan 8.300 nan 0.000 0.583 157 L N 1.226 122.514 121.223 0.109 0.000 2.322 157 L HA 0.468 4.810 4.340 0.004 0.000 0.269 157 L C 0.797 177.742 176.870 0.124 0.000 1.012 157 L CA -0.943 53.873 54.840 -0.040 0.000 0.815 157 L CB 1.596 43.420 42.059 -0.392 0.000 1.295 157 L HN 0.713 nan 8.230 nan 0.000 0.438 158 G N 2.504 111.390 108.800 0.144 0.000 3.401 158 G HA2 0.431 4.394 3.960 0.004 0.000 0.251 158 G HA3 0.431 4.394 3.960 0.004 0.000 0.251 158 G C -0.167 174.867 174.900 0.223 0.000 0.960 158 G CA 0.076 45.330 45.100 0.256 0.000 1.900 158 G HN 0.326 nan 8.290 nan 0.000 0.645 159 I N 0.728 121.349 120.570 0.085 0.000 2.619 159 I HA 0.529 4.701 4.170 0.004 0.000 0.292 159 I C -0.205 175.917 176.117 0.008 0.000 1.100 159 I CA -0.757 60.569 61.300 0.043 0.000 1.043 159 I CB 2.799 40.762 38.000 -0.062 0.000 1.239 159 I HN 0.191 nan 8.210 nan 0.000 0.420 160 T N 0.008 114.600 114.554 0.065 0.000 2.868 160 T HA 0.390 4.742 4.350 0.004 0.000 0.306 160 T C -1.175 173.432 174.700 -0.156 0.000 1.224 160 T CA -0.749 61.343 62.100 -0.013 0.000 1.012 160 T CB 2.161 70.949 68.868 -0.133 0.000 1.221 160 T HN 0.663 nan 8.240 nan 0.000 0.499 161 D N -0.027 120.123 120.400 -0.418 0.000 2.980 161 D HA 0.205 4.848 4.640 0.004 0.000 0.333 161 D C 0.483 176.582 176.300 -0.335 0.000 1.356 161 D CA -0.477 53.136 54.000 -0.645 0.000 0.847 161 D CB 0.314 40.252 40.800 -1.438 0.000 1.122 161 D HN 0.768 nan 8.370 nan 0.000 0.475 162 E N -0.359 119.723 120.200 -0.197 0.000 2.208 162 E HA -0.060 4.292 4.350 0.004 0.000 0.193 162 E C 1.759 178.299 176.600 -0.099 0.000 0.988 162 E CA 0.556 56.883 56.400 -0.120 0.000 0.828 162 E CB 0.526 30.184 29.700 -0.069 0.000 0.763 162 E HN 0.168 nan 8.360 nan 0.000 0.478 163 V N 0.333 120.185 119.914 -0.104 0.000 2.283 163 V HA -0.060 4.062 4.120 0.004 0.000 0.239 163 V C 1.013 177.056 176.094 -0.085 0.000 1.035 163 V CA 1.191 63.446 62.300 -0.076 0.000 1.018 163 V CB 0.170 31.958 31.823 -0.058 0.000 0.658 163 V HN 0.099 nan 8.190 nan 0.000 0.459 164 T N 0.449 114.936 114.554 -0.112 0.000 2.840 164 T HA 0.359 4.711 4.350 0.004 0.000 0.287 164 T C -0.631 173.973 174.700 -0.160 0.000 0.991 164 T CA -0.310 61.726 62.100 -0.106 0.000 0.964 164 T CB 1.831 70.653 68.868 -0.078 0.000 0.954 164 T HN 0.337 nan 8.240 nan 0.000 0.438 165 E N 1.795 121.910 120.200 -0.142 0.000 2.558 165 E HA 0.332 4.684 4.350 0.004 0.000 0.255 165 E C 1.387 177.885 176.600 -0.171 0.000 0.968 165 E CA 1.636 57.934 56.400 -0.171 0.000 0.939 165 E CB -0.297 29.338 29.700 -0.108 0.000 0.921 165 E HN 0.903 nan 8.360 nan 0.000 0.477 166 G N 4.171 112.820 108.800 -0.253 0.000 2.241 166 G HA2 -0.260 3.702 3.960 0.004 0.000 0.244 166 G HA3 -0.260 3.702 3.960 0.004 0.000 0.244 166 G C -0.048 174.793 174.900 -0.098 0.000 0.998 166 G CA 0.237 45.268 45.100 -0.115 0.000 0.621 166 G HN 0.522 nan 8.290 nan 0.000 0.519 167 Q N 0.691 120.361 119.800 -0.217 0.000 2.503 167 Q HA 0.516 4.858 4.340 0.004 0.000 0.227 167 Q C -0.409 175.458 176.000 -0.222 0.000 1.109 167 Q CA -0.286 55.448 55.803 -0.115 0.000 0.922 167 Q CB -0.005 28.683 28.738 -0.085 0.000 1.249 167 Q HN 0.382 nan 8.270 nan 0.000 0.530 168 F N 2.458 122.423 119.950 0.025 0.000 2.456 168 F HA 0.261 4.790 4.527 0.003 0.000 0.358 168 F C 0.699 176.439 175.800 -0.100 0.000 1.095 168 F CA 0.243 58.247 58.000 0.006 0.000 1.216 168 F CB 0.601 39.673 39.000 0.121 0.000 1.125 168 F HN 0.202 nan 8.300 nan 0.000 0.549 169 M N 3.492 123.078 119.600 -0.023 0.000 2.518 169 M HA 0.324 4.806 4.480 0.004 0.000 0.300 169 M C -0.927 175.308 176.300 -0.108 0.000 1.175 169 M CA -1.106 54.127 55.300 -0.112 0.000 0.890 169 M CB 1.796 34.376 32.600 -0.034 0.000 1.710 169 M HN 0.430 nan 8.290 nan 0.000 0.453 170 Y N 0.129 120.494 120.300 0.109 0.000 2.397 170 Y HA 0.147 4.699 4.550 0.003 0.000 0.335 170 Y C 1.717 177.665 175.900 0.080 0.000 1.213 170 Y CA -0.529 57.626 58.100 0.093 0.000 1.391 170 Y CB 0.461 38.971 38.460 0.083 0.000 1.293 170 Y HN 0.545 nan 8.280 nan 0.000 0.557 171 V N -1.414 118.652 119.914 0.253 0.000 2.913 171 V HA -0.180 3.942 4.120 0.004 0.000 0.260 171 V C 1.186 177.356 176.094 0.126 0.000 1.098 171 V CA 1.928 64.331 62.300 0.172 0.000 1.121 171 V CB -1.261 30.669 31.823 0.178 0.000 0.714 171 V HN 0.965 nan 8.190 nan 0.000 0.487 172 T N -2.413 112.229 114.554 0.147 0.000 3.105 172 T HA 0.572 4.924 4.350 0.004 0.000 0.253 172 T C 0.922 175.685 174.700 0.105 0.000 1.047 172 T CA 0.375 62.528 62.100 0.088 0.000 0.944 172 T CB -0.091 68.801 68.868 0.040 0.000 1.016 172 T HN 1.804 nan 8.240 nan 0.000 0.544 173 G N -0.604 108.294 108.800 0.163 0.000 2.906 173 G HA2 0.470 4.432 3.960 0.004 0.000 0.686 173 G HA3 0.470 4.432 3.960 0.004 0.000 0.686 173 G C -0.038 175.003 174.900 0.235 0.000 1.170 173 G CA -0.555 44.637 45.100 0.153 0.000 0.775 173 G HN 1.799 nan 8.290 nan 0.000 0.630 174 G N 0.498 109.412 108.800 0.190 0.000 2.587 174 G HA2 0.360 4.322 3.960 0.004 0.000 0.686 174 G HA3 0.360 4.322 3.960 0.004 0.000 0.686 174 G C -0.207 174.786 174.900 0.155 0.000 1.236 174 G CA -0.016 45.216 45.100 0.219 0.000 0.820 174 G HN 1.102 nan 8.290 nan 0.000 0.645 175 R N -0.434 120.132 120.500 0.110 0.000 2.582 175 R HA 0.473 4.815 4.340 0.004 0.000 0.271 175 R C 0.547 176.835 176.300 -0.020 0.000 1.078 175 R CA -0.810 55.306 56.100 0.025 0.000 1.127 175 R CB 0.837 31.173 30.300 0.059 0.000 1.038 175 R HN 0.527 nan 8.270 nan 0.000 0.500 176 L N 2.432 123.578 121.223 -0.128 0.000 2.534 176 L HA -0.035 4.307 4.340 0.004 0.000 0.271 176 L C 1.158 178.111 176.870 0.138 0.000 1.178 176 L CA 0.912 55.675 54.840 -0.127 0.000 0.907 176 L CB 0.900 42.964 42.059 0.008 0.000 1.164 176 L HN 0.847 nan 8.230 nan 0.000 0.482 177 T N 2.530 117.270 114.554 0.311 0.000 3.065 177 T HA 0.042 4.394 4.350 0.004 0.000 0.234 177 T C 0.466 175.300 174.700 0.223 0.000 1.017 177 T CA 0.215 62.470 62.100 0.258 0.000 1.292 177 T CB -0.644 68.393 68.868 0.282 0.000 1.005 177 T HN 0.362 nan 8.240 nan 0.000 0.423 178 Y N 3.386 123.779 120.300 0.156 0.000 2.346 178 Y HA 0.487 5.038 4.550 0.003 0.000 0.330 178 Y C -0.138 175.725 175.900 -0.061 0.000 1.178 178 Y CA -0.607 57.517 58.100 0.039 0.000 1.331 178 Y CB 0.705 39.195 38.460 0.051 0.000 1.253 178 Y HN 0.642 nan 8.280 nan 0.000 0.529 179 S N 3.529 118.537 115.700 -1.154 0.000 2.579 179 S HA 0.424 4.896 4.470 0.004 0.000 0.272 179 S C -1.282 172.099 174.600 -2.033 0.000 1.141 179 S CA -1.067 56.162 58.200 -1.618 0.000 0.843 179 S CB 1.751 64.451 63.200 -0.834 0.000 1.122 179 S HN 0.708 nan 8.310 nan 0.000 0.468 180 N N 0.217 117.366 118.700 -2.585 0.000 2.651 180 N HA 0.300 5.042 4.740 0.004 0.000 0.277 180 N C -1.711 173.121 175.510 -1.129 0.000 1.787 180 N CA -0.457 51.641 53.050 -1.588 0.000 0.818 180 N CB 0.123 37.841 38.487 -1.281 0.000 1.316 180 N HN 0.736 nan 8.380 nan 0.000 0.503 181 W N 1.619 122.538 121.300 -0.635 0.000 2.170 181 W HA 0.161 4.822 4.660 0.002 0.000 0.342 181 W C 1.268 177.680 176.519 -0.179 0.000 1.294 181 W CA -0.388 56.796 57.345 -0.269 0.000 1.246 181 W CB 0.659 29.994 29.460 -0.209 0.000 1.156 181 W HN 0.046 nan 8.180 nan 0.000 0.572 182 K N 2.563 123.105 120.400 0.237 0.000 2.102 182 K HA 0.134 4.456 4.320 0.004 0.000 0.244 182 K C 0.150 176.798 176.600 0.081 0.000 1.021 182 K CA -0.769 55.585 56.287 0.112 0.000 0.913 182 K CB 0.521 33.091 32.500 0.117 0.000 1.062 182 K HN 0.406 nan 8.250 nan 0.000 0.485 183 K N 1.967 122.388 120.400 0.035 0.000 2.436 183 K HA -0.100 4.222 4.320 0.004 0.000 0.282 183 K C -0.938 175.662 176.600 0.000 0.000 1.044 183 K CA 0.670 56.963 56.287 0.010 0.000 1.028 183 K CB 0.171 32.672 32.500 0.002 0.000 0.919 183 K HN 0.691 nan 8.250 nan 0.000 0.474 184 D N 1.576 121.961 120.400 -0.025 0.000 3.103 184 D HA -0.123 4.519 4.640 0.004 0.000 0.211 184 D C -0.861 175.395 176.300 -0.073 0.000 1.100 184 D CA 1.034 55.007 54.000 -0.045 0.000 0.961 184 D CB -0.518 40.266 40.800 -0.027 0.000 1.093 184 D HN 0.681 nan 8.370 nan 0.000 0.427 185 E N 0.311 120.459 120.200 -0.087 0.000 2.277 185 E HA 0.444 4.796 4.350 0.004 0.000 0.266 185 E C -2.289 174.000 176.600 -0.518 0.000 0.901 185 E CA -1.564 54.731 56.400 -0.174 0.000 0.782 185 E CB 2.170 31.892 29.700 0.036 0.000 1.228 185 E HN -0.001 nan 8.360 nan 0.000 0.424 186 P HA 0.133 nan 4.420 nan 0.000 0.279 186 P C -0.061 177.061 177.300 -0.297 0.000 1.239 186 P CA -0.201 62.493 63.100 -0.676 0.000 0.789 186 P CB 0.759 31.878 31.700 -0.968 0.000 0.933 187 N N 0.586 119.198 118.700 -0.147 0.000 2.170 187 N HA -0.017 4.725 4.740 0.004 0.000 0.222 187 N C 0.151 175.635 175.510 -0.044 0.000 1.218 187 N CA -0.207 52.791 53.050 -0.086 0.000 0.889 187 N CB -0.808 37.644 38.487 -0.060 0.000 1.083 187 N HN 0.277 nan 8.380 nan 0.000 0.520 188 D N 0.620 121.007 120.400 -0.022 0.000 2.706 188 D HA -0.179 4.463 4.640 0.004 0.000 0.230 188 D C 0.016 176.315 176.300 -0.001 0.000 1.184 188 D CA 0.835 54.836 54.000 0.002 0.000 0.628 188 D CB -1.061 39.732 40.800 -0.011 0.000 1.019 188 D HN 0.397 nan 8.370 nan 0.000 0.415 189 V N -2.572 117.345 119.914 0.004 0.000 3.237 189 V HA 0.671 4.793 4.120 0.004 0.000 0.305 189 V C 2.014 178.114 176.094 0.010 0.000 1.096 189 V CA -0.022 62.280 62.300 0.004 0.000 1.130 189 V CB 0.874 32.701 31.823 0.007 0.000 1.048 189 V HN 0.768 nan 8.190 nan 0.000 0.484 190 G N 2.623 111.428 108.800 0.008 0.000 2.596 190 G HA2 -0.315 3.647 3.960 0.004 0.000 0.295 190 G HA3 -0.315 3.647 3.960 0.004 0.000 0.295 190 G C 0.950 175.855 174.900 0.008 0.000 1.240 190 G CA 1.396 46.502 45.100 0.010 0.000 0.985 190 G HN 2.385 nan 8.290 nan 0.000 0.555 191 S N 0.785 116.492 115.700 0.011 0.000 2.603 191 S HA 0.459 4.931 4.470 0.004 0.000 0.229 191 S C 1.375 175.979 174.600 0.007 0.000 0.972 191 S CA 1.058 59.263 58.200 0.008 0.000 0.935 191 S CB -0.348 62.859 63.200 0.012 0.000 0.769 191 S HN 2.715 nan 8.310 nan 0.000 0.536 192 G N 0.109 108.915 108.800 0.010 0.000 2.528 192 G HA2 0.157 4.119 3.960 0.004 0.000 0.681 192 G HA3 0.157 4.119 3.960 0.004 0.000 0.681 192 G C -1.531 173.382 174.900 0.022 0.000 1.340 192 G CA -1.095 44.009 45.100 0.007 0.000 0.855 192 G HN 0.255 nan 8.290 nan 0.000 0.649 193 E N 0.589 120.806 120.200 0.027 0.000 2.316 193 E HA 0.391 4.743 4.350 0.004 0.000 0.254 193 E C -0.878 175.762 176.600 0.067 0.000 0.902 193 E CA -0.715 55.718 56.400 0.055 0.000 0.801 193 E CB 1.629 31.372 29.700 0.072 0.000 1.270 193 E HN 0.352 nan 8.360 nan 0.000 0.414 194 D N 1.037 121.456 120.400 0.031 0.000 2.398 194 D HA 0.121 4.763 4.640 0.004 0.000 0.210 194 D C -0.075 176.225 176.300 -0.000 0.000 1.094 194 D CA 0.146 54.142 54.000 -0.007 0.000 0.839 194 D CB 0.383 41.135 40.800 -0.079 0.000 0.963 194 D HN 0.239 nan 8.370 nan 0.000 0.506 195 c N -0.149 118.452 118.600 0.002 0.000 2.531 195 c HA 0.743 5.315 4.570 0.004 0.000 0.369 195 c C -0.002 174.126 174.090 0.064 0.000 1.258 195 c CA -0.627 55.625 56.329 -0.128 0.000 1.876 195 c CB 2.050 44.367 42.510 -0.323 0.000 2.256 195 c HN -0.078 nan 8.230 nan 0.000 0.510 196 V N 1.262 121.158 119.914 -0.029 0.000 2.709 196 V HA 0.673 4.795 4.120 0.004 0.000 0.308 196 V C -0.211 175.777 176.094 -0.177 0.000 1.062 196 V CA -0.302 61.937 62.300 -0.102 0.000 0.901 196 V CB 1.995 33.615 31.823 -0.339 0.000 1.003 196 V HN 1.041 nan 8.190 nan 0.000 0.425 197 T N 1.752 116.146 114.554 -0.267 0.000 2.876 197 T HA 0.733 5.085 4.350 0.004 0.000 0.289 197 T C -0.598 173.921 174.700 -0.302 0.000 1.014 197 T CA -0.497 61.389 62.100 -0.356 0.000 0.986 197 T CB 2.021 70.552 68.868 -0.563 0.000 1.021 197 T HN 0.633 nan 8.240 nan 0.000 0.458 198 I N 4.309 124.716 120.570 -0.272 0.000 2.325 198 I HA 0.523 4.695 4.170 0.004 0.000 0.291 198 I C 0.300 176.388 176.117 -0.049 0.000 1.019 198 I CA -0.587 60.641 61.300 -0.119 0.000 1.302 198 I CB 0.392 38.328 38.000 -0.106 0.000 1.401 198 I HN 0.771 nan 8.210 nan 0.000 0.485 199 V N 4.209 124.135 119.914 0.019 0.000 5.548 199 V HA 0.482 4.604 4.120 0.004 0.000 0.276 199 V C -0.026 176.086 176.094 0.031 0.000 1.512 199 V CA -0.641 61.668 62.300 0.016 0.000 0.718 199 V CB 0.193 32.029 31.823 0.021 0.000 1.393 199 V HN 0.609 nan 8.190 nan 0.000 0.415 200 D N 1.503 121.921 120.400 0.030 0.000 2.458 200 D HA 0.125 4.767 4.640 0.004 0.000 0.243 200 D C 0.046 176.363 176.300 0.028 0.000 1.146 200 D CA 1.165 55.180 54.000 0.026 0.000 0.877 200 D CB 0.335 41.148 40.800 0.022 0.000 1.176 200 D HN 0.734 nan 8.370 nan 0.000 0.461 201 N N 1.019 119.732 118.700 0.022 0.000 2.863 201 N HA -0.211 4.531 4.740 0.004 0.000 0.245 201 N C 1.009 176.535 175.510 0.027 0.000 1.001 201 N CA 1.303 54.365 53.050 0.019 0.000 0.901 201 N CB -1.204 37.291 38.487 0.013 0.000 1.124 201 N HN 0.810 nan 8.380 nan 0.000 0.582 202 G N -1.661 107.166 108.800 0.045 0.000 2.159 202 G HA2 -0.324 3.638 3.960 0.004 0.000 0.256 202 G HA3 -0.324 3.638 3.960 0.004 0.000 0.256 202 G C 0.107 175.084 174.900 0.128 0.000 0.977 202 G CA 0.466 45.614 45.100 0.080 0.000 0.652 202 G HN 0.425 nan 8.290 nan 0.000 0.531 203 L N -0.793 120.482 121.223 0.087 0.000 2.472 203 L HA 0.539 4.881 4.340 0.004 0.000 0.260 203 L C 0.725 177.754 176.870 0.265 0.000 1.209 203 L CA -0.668 54.212 54.840 0.067 0.000 0.817 203 L CB 0.279 42.361 42.059 0.038 0.000 1.106 203 L HN 0.101 nan 8.230 nan 0.000 0.479 204 W N 0.710 121.933 121.300 -0.129 0.000 2.570 204 W HA 0.435 5.098 4.660 0.005 0.000 0.337 204 W C -0.204 176.366 176.519 0.085 0.000 1.067 204 W CA -0.980 56.258 57.345 -0.180 0.000 1.229 204 W CB 0.799 29.869 29.460 -0.650 0.000 1.355 204 W HN 0.317 nan 8.180 nan 0.000 0.555 205 N N 1.757 120.638 118.700 0.302 0.000 2.336 205 N HA 0.175 4.917 4.740 0.004 0.000 0.290 205 N C -1.432 174.239 175.510 0.268 0.000 1.058 205 N CA -0.477 52.750 53.050 0.294 0.000 0.865 205 N CB 1.255 39.815 38.487 0.121 0.000 1.581 205 N HN 0.331 nan 8.380 nan 0.000 0.480 206 D N 2.540 123.132 120.400 0.320 0.000 2.350 206 D HA 0.350 4.992 4.640 0.004 0.000 0.249 206 D C -0.236 176.135 176.300 0.118 0.000 1.119 206 D CA -0.065 54.079 54.000 0.241 0.000 0.886 206 D CB 1.161 42.104 40.800 0.238 0.000 1.195 206 D HN 0.447 nan 8.370 nan 0.000 0.437 207 I N -0.041 120.587 120.570 0.097 0.000 3.191 207 I HA 0.280 4.453 4.170 0.004 0.000 0.313 207 I C -0.561 175.630 176.117 0.124 0.000 1.193 207 I CA -0.807 60.538 61.300 0.076 0.000 0.968 207 I CB 2.254 40.237 38.000 -0.029 0.000 1.262 207 I HN 0.425 nan 8.210 nan 0.000 0.456 208 S N 2.008 117.790 115.700 0.137 0.000 2.549 208 S HA 0.076 4.548 4.470 0.004 0.000 0.283 208 S C 1.120 175.850 174.600 0.216 0.000 1.320 208 S CA -0.266 58.016 58.200 0.136 0.000 1.058 208 S CB 0.288 63.562 63.200 0.123 0.000 0.882 208 S HN 0.748 nan 8.310 nan 0.000 0.498 209 c N 3.840 122.508 118.600 0.113 0.000 2.432 209 c HA 0.018 4.590 4.570 0.004 0.000 0.282 209 c C 2.407 176.593 174.090 0.161 0.000 1.388 209 c CA 0.182 56.535 56.329 0.041 0.000 1.777 209 c CB -1.346 41.127 42.510 -0.062 0.000 1.882 209 c HN 0.848 nan 8.230 nan 0.000 0.520 210 Q N 0.862 120.765 119.800 0.171 0.000 2.432 210 Q HA 0.294 4.636 4.340 0.004 0.000 0.205 210 Q C 1.063 177.198 176.000 0.226 0.000 0.945 210 Q CA 0.417 56.319 55.803 0.164 0.000 0.924 210 Q CB -0.272 28.529 28.738 0.105 0.000 1.016 210 Q HN 0.677 nan 8.270 nan 0.000 0.503 211 A N 0.023 123.034 122.820 0.318 0.000 2.366 211 A HA 0.427 4.749 4.320 0.004 0.000 0.249 211 A C -0.056 177.759 177.584 0.384 0.000 1.084 211 A CA -0.306 51.910 52.037 0.298 0.000 0.794 211 A CB 0.530 19.732 19.000 0.337 0.000 1.034 211 A HN 0.132 nan 8.150 nan 0.000 0.491 212 S N 1.355 117.109 115.700 0.090 0.000 2.429 212 S HA 0.539 5.011 4.470 0.004 0.000 0.302 212 S C -0.455 173.888 174.600 -0.428 0.000 1.115 212 S CA -0.415 57.798 58.200 0.021 0.000 1.095 212 S CB 0.123 63.314 63.200 -0.015 0.000 0.987 212 S HN 0.692 nan 8.310 nan 0.000 0.474 213 H N 0.514 119.528 119.070 -0.094 0.000 2.949 213 H HA 0.331 4.889 4.556 0.003 0.000 0.356 213 H C -0.219 175.064 175.328 -0.076 0.000 1.212 213 H CA -0.682 55.193 56.048 -0.288 0.000 1.136 213 H CB 1.386 30.616 29.762 -0.887 0.000 1.869 213 H HN 0.390 nan 8.280 nan 0.000 0.556 214 T N 1.408 115.982 114.554 0.033 0.000 2.908 214 T HA 0.203 4.556 4.350 0.004 0.000 0.301 214 T C 0.446 175.206 174.700 0.100 0.000 1.019 214 T CA -0.192 61.943 62.100 0.058 0.000 1.152 214 T CB 0.101 68.996 68.868 0.045 0.000 0.966 214 T HN 0.544 nan 8.240 nan 0.000 0.540 215 A N 3.822 126.695 122.820 0.090 0.000 2.302 215 A HA 0.556 4.878 4.320 0.004 0.000 0.295 215 A C -0.188 177.411 177.584 0.024 0.000 1.235 215 A CA -0.559 51.530 52.037 0.087 0.000 0.876 215 A CB 0.186 19.223 19.000 0.061 0.000 1.133 215 A HN 0.689 nan 8.150 nan 0.000 0.533 216 V N 2.871 122.802 119.914 0.028 0.000 2.483 216 V HA 0.329 4.451 4.120 0.004 0.000 0.297 216 V C -0.169 175.917 176.094 -0.014 0.000 1.027 216 V CA -0.657 61.638 62.300 -0.008 0.000 0.855 216 V CB 1.127 32.938 31.823 -0.020 0.000 0.995 216 V HN 1.018 nan 8.190 nan 0.000 0.424 217 c N 3.854 122.424 118.600 -0.050 0.000 2.399 217 c HA 0.806 5.378 4.570 0.004 0.000 0.348 217 c C 0.175 174.139 174.090 -0.209 0.000 1.183 217 c CA -0.702 55.521 56.329 -0.175 0.000 2.023 217 c CB 1.179 43.527 42.510 -0.270 0.000 2.361 217 c HN 1.034 nan 8.230 nan 0.000 0.521 218 E N 0.501 120.468 120.200 -0.388 0.000 2.256 218 E HA 0.776 5.128 4.350 0.004 0.000 0.267 218 E C -1.798 174.372 176.600 -0.718 0.000 0.892 218 E CA -0.407 55.769 56.400 -0.374 0.000 0.775 218 E CB 1.311 30.935 29.700 -0.126 0.000 1.207 218 E HN 0.493 nan 8.360 nan 0.000 0.420 219 F N 1.013 120.861 119.950 -0.170 0.000 2.577 219 F HA 0.449 4.978 4.527 0.003 0.000 0.318 219 F C -2.160 173.603 175.800 -0.062 0.000 1.065 219 F CA -2.468 55.507 58.000 -0.042 0.000 0.929 219 F CB 1.913 40.973 39.000 0.099 0.000 1.237 219 F HN 0.346 nan 8.300 nan 0.000 0.468 220 P HA 0.089 nan 4.420 nan 0.000 0.268 220 P C -0.501 176.825 177.300 0.042 0.000 1.208 220 P CA -0.066 63.060 63.100 0.043 0.000 0.777 220 P CB 0.636 32.363 31.700 0.045 0.000 0.875 221 A N 0.000 122.819 122.820 -0.001 0.000 2.254 221 A HA 0.000 4.322 4.320 0.004 0.000 0.244 221 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 221 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486