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 2ozr_1_H DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 83 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.849 175.900 -0.086 0.000 1.272 83 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 83 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 84 N N 0.827 119.562 118.700 0.058 0.000 2.264 84 N HA 0.628 5.370 4.740 0.003 0.000 0.288 84 N C -0.621 174.847 175.510 -0.069 0.000 1.094 84 N CA -0.301 52.712 53.050 -0.061 0.000 0.817 84 N CB 3.139 41.536 38.487 -0.150 0.000 1.604 84 N HN 0.767 nan 8.380 nan 0.000 0.473 85 V N -1.034 118.832 119.914 -0.080 0.000 4.219 85 V HA 0.705 4.827 4.120 0.003 0.000 0.275 85 V C -0.070 175.780 176.094 -0.406 0.000 1.240 85 V CA -0.245 61.950 62.300 -0.175 0.000 0.821 85 V CB 0.023 31.860 31.823 0.024 0.000 1.250 85 V HN 0.415 nan 8.190 nan 0.000 0.428 86 F N -0.412 119.549 119.950 0.018 0.000 2.585 86 F HA 0.800 5.329 4.527 0.003 0.000 0.350 86 F C -2.013 173.780 175.800 -0.012 0.000 1.074 86 F CA -1.938 56.062 58.000 -0.000 0.000 1.032 86 F CB 0.422 39.419 39.000 -0.005 0.000 1.330 86 F HN 0.387 nan 8.300 nan 0.000 0.495 87 P HA 0.388 nan 4.420 nan 0.000 0.278 87 P C -1.307 176.016 177.300 0.037 0.000 1.258 87 P CA -0.845 62.298 63.100 0.072 0.000 0.811 87 P CB 0.616 32.338 31.700 0.036 0.000 1.063 88 R N -0.100 120.397 120.500 -0.005 0.000 2.438 88 R HA 0.273 4.615 4.340 0.003 0.000 0.287 88 R C 0.778 177.031 176.300 -0.078 0.000 1.077 88 R CA 0.069 56.149 56.100 -0.033 0.000 1.034 88 R CB 0.042 30.317 30.300 -0.041 0.000 0.993 88 R HN 0.557 nan 8.270 nan 0.000 0.459 89 T N 0.566 115.068 114.554 -0.086 0.000 3.223 89 T HA 0.067 4.418 4.350 0.003 0.000 0.259 89 T C 1.332 175.948 174.700 -0.141 0.000 1.015 89 T CA -0.403 61.618 62.100 -0.132 0.000 0.908 89 T CB -0.058 68.749 68.868 -0.101 0.000 1.054 89 T HN 0.400 nan 8.240 nan 0.000 0.567 90 L N 0.176 121.321 121.223 -0.129 0.000 1.961 90 L HA 0.336 4.678 4.340 0.003 0.000 0.210 90 L C 0.794 177.569 176.870 -0.158 0.000 1.072 90 L CA 1.037 55.801 54.840 -0.127 0.000 0.749 90 L CB -1.425 40.562 42.059 -0.120 0.000 0.889 90 L HN 0.560 nan 8.230 nan 0.000 0.432 91 K N -2.673 117.617 120.400 -0.184 0.000 2.551 91 K HA 0.290 4.611 4.320 0.003 0.000 0.269 91 K C -1.882 174.689 176.600 -0.049 0.000 0.949 91 K CA -0.729 55.484 56.287 -0.124 0.000 0.849 91 K CB 0.425 32.673 32.500 -0.420 0.000 1.411 91 K HN -0.024 nan 8.250 nan 0.000 0.432 92 W N 2.864 124.317 121.300 0.255 0.000 2.724 92 W HA 0.043 4.705 4.660 0.003 0.000 0.347 92 W C 1.319 177.925 176.519 0.145 0.000 1.338 92 W CA 0.208 57.657 57.345 0.173 0.000 1.450 92 W CB 0.478 30.025 29.460 0.144 0.000 1.534 92 W HN 0.839 nan 8.180 nan 0.000 0.508 93 S N 1.859 117.677 115.700 0.196 0.000 2.441 93 S HA -0.226 4.245 4.470 0.003 0.000 0.242 93 S C 0.625 175.313 174.600 0.146 0.000 1.018 93 S CA 0.970 59.245 58.200 0.125 0.000 0.988 93 S CB -0.485 62.751 63.200 0.059 0.000 0.778 93 S HN 0.564 nan 8.310 nan 0.000 0.498 94 K N -0.174 120.342 120.400 0.193 0.000 2.164 94 K HA 0.499 4.821 4.320 0.003 0.000 0.258 94 K C 0.502 177.169 176.600 0.112 0.000 0.951 94 K CA -0.910 55.451 56.287 0.124 0.000 0.844 94 K CB 0.890 33.438 32.500 0.081 0.000 1.099 94 K HN -0.169 nan 8.250 nan 0.000 0.435 95 M N 0.878 120.494 119.600 0.027 0.000 2.476 95 M HA 0.040 4.522 4.480 0.003 0.000 0.262 95 M C -0.304 175.849 176.300 -0.245 0.000 1.111 95 M CA 0.495 55.755 55.300 -0.066 0.000 1.127 95 M CB -0.725 31.857 32.600 -0.031 0.000 1.376 95 M HN 0.603 nan 8.290 nan 0.000 0.465 96 N N 2.156 120.741 118.700 -0.192 0.000 2.408 96 N HA 0.406 5.148 4.740 0.003 0.000 0.257 96 N C -0.729 174.601 175.510 -0.301 0.000 1.064 96 N CA 0.140 53.035 53.050 -0.258 0.000 0.952 96 N CB 1.680 40.076 38.487 -0.151 0.000 1.093 96 N HN 0.226 nan 8.380 nan 0.000 0.490 97 L N 1.048 121.988 121.223 -0.472 0.000 2.341 97 L HA 0.522 4.864 4.340 0.003 0.000 0.267 97 L C 0.602 177.316 176.870 -0.259 0.000 1.009 97 L CA -0.862 53.719 54.840 -0.432 0.000 0.819 97 L CB 2.114 43.805 42.059 -0.613 0.000 1.323 97 L HN 0.456 nan 8.230 nan 0.000 0.425 98 T N -1.661 112.769 114.554 -0.208 0.000 2.918 98 T HA 0.696 5.048 4.350 0.003 0.000 0.286 98 T C -0.910 173.730 174.700 -0.100 0.000 1.026 98 T CA -0.647 61.366 62.100 -0.145 0.000 1.031 98 T CB 1.738 70.521 68.868 -0.141 0.000 1.046 98 T HN 0.486 nan 8.240 nan 0.000 0.479 99 Y N -0.626 119.509 120.300 -0.274 0.000 2.562 99 Y HA 0.806 5.358 4.550 0.003 0.000 0.345 99 Y C -0.788 175.013 175.900 -0.165 0.000 1.045 99 Y CA -1.569 56.382 58.100 -0.248 0.000 1.028 99 Y CB 1.774 40.005 38.460 -0.382 0.000 1.297 99 Y HN 0.953 nan 8.280 nan 0.000 0.463 100 R N 3.833 124.297 120.500 -0.060 0.000 2.532 100 R HA 0.618 4.960 4.340 0.003 0.000 0.297 100 R C -1.755 174.535 176.300 -0.017 0.000 0.984 100 R CA -0.792 55.239 56.100 -0.117 0.000 0.884 100 R CB 1.299 31.554 30.300 -0.076 0.000 1.182 100 R HN 0.959 nan 8.270 nan 0.000 0.442 101 I N 5.858 126.400 120.570 -0.046 0.000 2.278 101 I HA 0.062 4.234 4.170 0.003 0.000 0.296 101 I C 1.202 177.287 176.117 -0.053 0.000 1.121 101 I CA -0.337 60.920 61.300 -0.072 0.000 1.267 101 I CB 1.410 39.355 38.000 -0.092 0.000 1.447 101 I HN 0.532 nan 8.210 nan 0.000 0.509 102 V N 5.518 125.428 119.914 -0.007 0.000 2.453 102 V HA -0.141 3.980 4.120 0.003 0.000 0.247 102 V C 0.572 176.722 176.094 0.092 0.000 1.048 102 V CA 1.464 63.796 62.300 0.053 0.000 1.049 102 V CB -1.013 30.855 31.823 0.075 0.000 0.672 102 V HN 1.003 nan 8.190 nan 0.000 0.457 103 N N -2.461 116.286 118.700 0.079 0.000 3.020 103 N HA 0.382 5.124 4.740 0.003 0.000 0.248 103 N C -1.567 174.015 175.510 0.121 0.000 1.480 103 N CA -0.879 52.274 53.050 0.173 0.000 0.874 103 N CB 1.114 39.720 38.487 0.198 0.000 1.433 103 N HN -0.001 nan 8.380 nan 0.000 0.530 104 Y N -1.258 119.090 120.300 0.080 0.000 2.499 104 Y HA 0.590 5.142 4.550 0.003 0.000 0.347 104 Y C 0.623 176.284 175.900 -0.398 0.000 0.987 104 Y CA -0.776 57.234 58.100 -0.150 0.000 1.044 104 Y CB 2.392 40.683 38.460 -0.282 0.000 1.245 104 Y HN 0.649 nan 8.280 nan 0.000 0.461 105 T N 2.978 117.005 114.554 -0.878 0.000 2.899 105 T HA 0.171 4.523 4.350 0.003 0.000 0.295 105 T C -1.757 172.820 174.700 -0.205 0.000 1.033 105 T CA -1.608 60.085 62.100 -0.679 0.000 1.084 105 T CB 0.718 68.996 68.868 -0.982 0.000 0.979 105 T HN 0.445 nan 8.240 nan 0.000 0.532 106 P HA 0.051 nan 4.420 nan 0.000 0.223 106 P C 0.730 178.021 177.300 -0.015 0.000 1.151 106 P CA 0.550 63.639 63.100 -0.017 0.000 0.787 106 P CB 0.192 31.893 31.700 0.002 0.000 0.788 107 D N -1.317 119.073 120.400 -0.017 0.000 2.269 107 D HA 0.046 4.688 4.640 0.003 0.000 0.208 107 D C 0.953 177.259 176.300 0.010 0.000 0.963 107 D CA 1.075 55.082 54.000 0.012 0.000 0.864 107 D CB 0.099 40.939 40.800 0.067 0.000 0.936 107 D HN 0.258 nan 8.370 nan 0.000 0.505 108 M N -1.266 118.331 119.600 -0.004 0.000 2.618 108 M HA 0.176 4.657 4.480 0.003 0.000 0.281 108 M C 0.010 176.324 176.300 0.024 0.000 1.267 108 M CA -0.592 54.711 55.300 0.004 0.000 0.845 108 M CB 2.857 35.452 32.600 -0.008 0.000 1.732 108 M HN -0.353 nan 8.290 nan 0.000 0.461 109 T N -1.387 113.186 114.554 0.031 0.000 2.849 109 T HA 0.192 4.544 4.350 0.003 0.000 0.284 109 T C 1.001 175.782 174.700 0.136 0.000 1.004 109 T CA 0.130 62.265 62.100 0.059 0.000 1.021 109 T CB 0.497 69.370 68.868 0.009 0.000 1.013 109 T HN 0.632 nan 8.240 nan 0.000 0.527 110 H N 1.565 120.555 119.070 -0.133 0.000 2.289 110 H HA -0.049 4.509 4.556 0.003 0.000 0.294 110 H C 2.642 177.990 175.328 0.034 0.000 1.095 110 H CA 2.323 58.240 56.048 -0.218 0.000 1.256 110 H CB -0.760 28.743 29.762 -0.431 0.000 1.359 110 H HN 0.523 nan 8.280 nan 0.000 0.487 111 S N 0.206 115.987 115.700 0.135 0.000 2.359 111 S HA -0.182 4.290 4.470 0.003 0.000 0.224 111 S C 2.022 176.666 174.600 0.073 0.000 1.035 111 S CA 1.480 59.739 58.200 0.098 0.000 1.018 111 S CB -0.164 63.068 63.200 0.053 0.000 0.876 111 S HN 0.524 nan 8.310 nan 0.000 0.448 112 E N 0.154 120.382 120.200 0.046 0.000 2.153 112 E HA -0.102 4.250 4.350 0.003 0.000 0.194 112 E C 2.028 178.601 176.600 -0.046 0.000 0.988 112 E CA 1.045 57.447 56.400 0.003 0.000 0.811 112 E CB -0.071 29.628 29.700 -0.000 0.000 0.746 112 E HN 0.292 nan 8.360 nan 0.000 0.466 113 V N 1.057 120.961 119.914 -0.016 0.000 2.346 113 V HA -0.197 3.925 4.120 0.003 0.000 0.244 113 V C 1.923 177.896 176.094 -0.201 0.000 1.037 113 V CA 1.644 63.836 62.300 -0.180 0.000 1.029 113 V CB -0.380 31.461 31.823 0.030 0.000 0.663 113 V HN 0.185 nan 8.190 nan 0.000 0.454 114 E N 0.270 120.545 120.200 0.125 0.000 2.085 114 E HA -0.296 4.056 4.350 0.003 0.000 0.194 114 E C 2.249 178.936 176.600 0.145 0.000 0.994 114 E CA 1.642 58.178 56.400 0.227 0.000 0.801 114 E CB -0.199 29.661 29.700 0.265 0.000 0.743 114 E HN 0.498 nan 8.360 nan 0.000 0.453 115 K N 0.599 121.033 120.400 0.056 0.000 2.057 115 K HA -0.159 4.162 4.320 0.003 0.000 0.207 115 K C 2.129 178.707 176.600 -0.036 0.000 1.049 115 K CA 1.207 57.505 56.287 0.018 0.000 0.931 115 K CB -0.103 32.391 32.500 -0.010 0.000 0.714 115 K HN 0.111 nan 8.250 nan 0.000 0.440 116 A N 0.581 123.325 122.820 -0.127 0.000 1.877 116 A HA -0.103 4.219 4.320 0.003 0.000 0.216 116 A C 1.980 179.534 177.584 -0.050 0.000 1.186 116 A CA 1.304 53.249 52.037 -0.152 0.000 0.620 116 A CB -0.826 17.986 19.000 -0.313 0.000 0.822 116 A HN 0.390 nan 8.150 nan 0.000 0.443 117 F N -0.237 119.735 119.950 0.037 0.000 2.146 117 F HA -0.114 4.415 4.527 0.003 0.000 0.298 117 F C 2.416 178.290 175.800 0.124 0.000 1.096 117 F CA 1.373 59.410 58.000 0.061 0.000 1.275 117 F CB -0.089 38.982 39.000 0.118 0.000 1.008 117 F HN 0.139 nan 8.300 nan 0.000 0.480 118 K N 1.129 121.730 120.400 0.336 0.000 2.032 118 K HA -0.248 4.074 4.320 0.003 0.000 0.209 118 K C 2.166 178.872 176.600 0.177 0.000 1.048 118 K CA 1.537 57.989 56.287 0.273 0.000 0.927 118 K CB -0.173 32.458 32.500 0.219 0.000 0.712 118 K HN 0.112 nan 8.250 nan 0.000 0.441 119 K N -0.114 120.330 120.400 0.074 0.000 2.032 119 K HA -0.151 4.171 4.320 0.003 0.000 0.209 119 K C 2.012 178.684 176.600 0.120 0.000 1.048 119 K CA 1.362 57.617 56.287 -0.053 0.000 0.927 119 K CB -0.174 32.082 32.500 -0.408 0.000 0.712 119 K HN 0.231 nan 8.250 nan 0.000 0.441 120 A N 0.269 123.261 122.820 0.286 0.000 1.933 120 A HA -0.137 4.185 4.320 0.003 0.000 0.218 120 A C 1.935 179.633 177.584 0.190 0.000 1.175 120 A CA 1.242 53.426 52.037 0.245 0.000 0.628 120 A CB -0.714 18.330 19.000 0.073 0.000 0.814 120 A HN 0.342 nan 8.150 nan 0.000 0.444 121 F N -0.333 119.706 119.950 0.148 0.000 2.206 121 F HA -0.076 4.453 4.527 0.003 0.000 0.298 121 F C 2.353 178.172 175.800 0.030 0.000 1.090 121 F CA 1.557 59.439 58.000 -0.197 0.000 1.323 121 F CB 0.031 38.633 39.000 -0.664 0.000 1.028 121 F HN 0.140 nan 8.300 nan 0.000 0.492 122 K N 0.476 121.020 120.400 0.240 0.000 2.097 122 K HA -0.145 4.177 4.320 0.003 0.000 0.206 122 K C 2.040 178.725 176.600 0.141 0.000 1.049 122 K CA 1.038 57.437 56.287 0.188 0.000 0.933 122 K CB -0.301 32.268 32.500 0.114 0.000 0.717 122 K HN 0.037 nan 8.250 nan 0.000 0.442 123 V N 0.296 120.244 119.914 0.056 0.000 2.277 123 V HA -0.296 3.826 4.120 0.003 0.000 0.253 123 V C 1.692 177.708 176.094 -0.130 0.000 1.067 123 V CA 2.308 64.547 62.300 -0.101 0.000 1.047 123 V CB -0.455 31.168 31.823 -0.333 0.000 0.649 123 V HN 0.491 nan 8.190 nan 0.000 0.447 124 W N -0.320 121.091 121.300 0.185 0.000 2.576 124 W HA -0.018 4.644 4.660 0.003 0.000 0.275 124 W C 2.751 179.395 176.519 0.209 0.000 1.241 124 W CA 0.832 58.292 57.345 0.192 0.000 1.328 124 W CB -0.504 29.072 29.460 0.193 0.000 1.092 124 W HN 0.298 nan 8.180 nan 0.000 0.586 125 S N -0.597 115.385 115.700 0.469 0.000 2.489 125 S HA -0.125 4.347 4.470 0.003 0.000 0.228 125 S C 1.195 175.916 174.600 0.202 0.000 0.995 125 S CA 1.236 59.641 58.200 0.342 0.000 0.934 125 S CB -0.355 63.084 63.200 0.398 0.000 0.771 125 S HN 0.047 nan 8.310 nan 0.000 0.522 126 D N 1.794 122.303 120.400 0.181 0.000 2.224 126 D HA -0.021 4.621 4.640 0.003 0.000 0.205 126 D C 1.760 178.130 176.300 0.117 0.000 0.965 126 D CA 1.305 55.380 54.000 0.123 0.000 0.852 126 D CB 0.047 40.906 40.800 0.099 0.000 0.947 126 D HN 0.566 nan 8.370 nan 0.000 0.494 127 V N -2.321 117.683 119.914 0.150 0.000 3.319 127 V HA 0.346 4.468 4.120 0.003 0.000 0.317 127 V C 0.403 176.599 176.094 0.170 0.000 1.411 127 V CA 0.238 62.626 62.300 0.147 0.000 1.112 127 V CB -0.129 31.784 31.823 0.150 0.000 1.031 127 V HN 0.053 nan 8.190 nan 0.000 0.448 128 T N -3.273 111.380 114.554 0.166 0.000 2.838 128 T HA 0.643 4.994 4.350 0.003 0.000 0.292 128 T C -2.774 171.979 174.700 0.089 0.000 1.113 128 T CA -1.206 60.984 62.100 0.149 0.000 1.008 128 T CB 1.674 70.634 68.868 0.153 0.000 1.259 128 T HN 0.030 nan 8.240 nan 0.000 0.520 129 P HA 0.334 nan 4.420 nan 0.000 0.262 129 P C 0.142 177.405 177.300 -0.061 0.000 1.304 129 P CA -0.371 62.741 63.100 0.020 0.000 0.859 129 P CB -0.163 31.563 31.700 0.043 0.000 1.310 130 L N 0.505 121.653 121.223 -0.125 0.000 2.483 130 L HA 0.113 4.454 4.340 0.003 0.000 0.276 130 L C 0.843 177.473 176.870 -0.400 0.000 1.213 130 L CA 0.690 55.316 54.840 -0.357 0.000 0.843 130 L CB -0.056 41.735 42.059 -0.446 0.000 1.107 130 L HN 0.051 nan 8.230 nan 0.000 0.487 131 N N 1.904 120.199 118.700 -0.675 0.000 2.369 131 N HA 0.424 5.166 4.740 0.003 0.000 0.287 131 N C -1.668 173.411 175.510 -0.719 0.000 1.067 131 N CA -0.423 52.337 53.050 -0.483 0.000 0.888 131 N CB 1.791 40.132 38.487 -0.244 0.000 1.616 131 N HN 0.192 nan 8.380 nan 0.000 0.482 132 F N 0.679 120.529 119.950 -0.167 0.000 2.467 132 F HA 0.417 4.946 4.527 0.003 0.000 0.336 132 F C 0.536 176.253 175.800 -0.138 0.000 1.123 132 F CA -0.366 57.471 58.000 -0.271 0.000 0.964 132 F CB 2.063 40.715 39.000 -0.581 0.000 1.136 132 F HN 0.071 nan 8.300 nan 0.000 0.447 133 T N 2.642 117.200 114.554 0.007 0.000 2.807 133 T HA 0.419 4.771 4.350 0.003 0.000 0.279 133 T C -0.464 174.064 174.700 -0.286 0.000 0.993 133 T CA -0.807 61.249 62.100 -0.072 0.000 0.970 133 T CB 1.535 70.345 68.868 -0.097 0.000 0.950 133 T HN 0.524 nan 8.240 nan 0.000 0.441 134 R N 3.282 123.512 120.500 -0.450 0.000 2.234 134 R HA 0.490 4.832 4.340 0.003 0.000 0.324 134 R C -0.857 175.167 176.300 -0.460 0.000 1.054 134 R CA -0.429 55.147 56.100 -0.873 0.000 0.912 134 R CB 0.105 29.910 30.300 -0.825 0.000 1.030 134 R HN 0.566 nan 8.270 nan 0.000 0.455 135 L N 4.535 125.497 121.223 -0.436 0.000 2.322 135 L HA 0.312 4.654 4.340 0.003 0.000 0.279 135 L C 1.023 177.750 176.870 -0.238 0.000 1.036 135 L CA -0.832 53.882 54.840 -0.210 0.000 0.807 135 L CB 1.767 43.747 42.059 -0.132 0.000 1.226 135 L HN 0.768 nan 8.230 nan 0.000 0.433 136 H N 0.079 119.104 119.070 -0.075 0.000 2.563 136 H HA 0.213 4.771 4.556 0.003 0.000 0.264 136 H C -0.578 174.747 175.328 -0.005 0.000 0.957 136 H CA 0.251 56.285 56.048 -0.024 0.000 1.173 136 H CB 1.004 30.765 29.762 -0.002 0.000 1.420 136 H HN 0.616 nan 8.280 nan 0.000 0.551 137 D N -0.750 119.699 120.400 0.082 0.000 2.570 137 D HA 0.384 5.026 4.640 0.003 0.000 0.244 137 D C 0.660 176.970 176.300 0.016 0.000 1.178 137 D CA 0.163 54.193 54.000 0.050 0.000 0.881 137 D CB 2.888 43.719 40.800 0.051 0.000 1.453 137 D HN 0.320 nan 8.370 nan 0.000 0.447 138 G N -0.066 108.743 108.800 0.015 0.000 2.741 138 G HA2 -0.197 3.765 3.960 0.003 0.000 0.222 138 G HA3 -0.197 3.765 3.960 0.003 0.000 0.222 138 G C -0.489 174.408 174.900 -0.004 0.000 1.364 138 G CA -0.618 44.484 45.100 0.004 0.000 0.866 138 G HN 0.518 nan 8.290 nan 0.000 0.555 139 I N 1.445 122.010 120.570 -0.008 0.000 2.416 139 I HA 0.535 4.707 4.170 0.003 0.000 0.288 139 I C 0.978 177.084 176.117 -0.018 0.000 1.051 139 I CA 0.363 61.657 61.300 -0.011 0.000 1.375 139 I CB 1.038 39.031 38.000 -0.012 0.000 1.407 139 I HN 0.979 nan 8.210 nan 0.000 0.516 140 A N 4.694 127.501 122.820 -0.021 0.000 2.354 140 A HA 0.421 4.743 4.320 0.003 0.000 0.321 140 A C 0.556 178.125 177.584 -0.024 0.000 1.125 140 A CA -0.649 51.362 52.037 -0.043 0.000 0.799 140 A CB 0.921 19.878 19.000 -0.071 0.000 1.293 140 A HN 0.731 nan 8.150 nan 0.000 0.452 141 D N 0.150 120.509 120.400 -0.069 0.000 2.104 141 D HA -0.096 4.545 4.640 0.003 0.000 0.194 141 D C 0.229 176.498 176.300 -0.051 0.000 0.994 141 D CA 1.882 55.824 54.000 -0.097 0.000 0.830 141 D CB -0.014 40.547 40.800 -0.397 0.000 0.959 141 D HN 0.505 nan 8.370 nan 0.000 0.452 142 I N 1.813 122.339 120.570 -0.074 0.000 2.371 142 I HA 0.102 4.274 4.170 0.003 0.000 0.282 142 I C -0.149 176.012 176.117 0.073 0.000 1.031 142 I CA -0.360 60.949 61.300 0.016 0.000 1.180 142 I CB 1.142 39.118 38.000 -0.041 0.000 1.336 142 I HN -0.274 nan 8.210 nan 0.000 0.467 143 M N 7.145 126.810 119.600 0.107 0.000 2.144 143 M HA 0.479 4.961 4.480 0.003 0.000 0.356 143 M C -0.396 175.994 176.300 0.149 0.000 1.217 143 M CA -0.195 55.174 55.300 0.116 0.000 1.087 143 M CB 1.077 33.756 32.600 0.132 0.000 1.609 143 M HN 0.386 nan 8.290 nan 0.000 0.467 144 I N 2.827 123.450 120.570 0.088 0.000 2.378 144 I HA 0.474 4.646 4.170 0.003 0.000 0.291 144 I C 0.005 176.131 176.117 0.014 0.000 0.992 144 I CA -0.340 60.974 61.300 0.025 0.000 1.154 144 I CB 1.805 39.669 38.000 -0.226 0.000 1.315 144 I HN 0.747 nan 8.210 nan 0.000 0.448 145 S N 4.636 120.375 115.700 0.066 0.000 2.579 145 S HA 0.689 5.160 4.470 0.003 0.000 0.272 145 S C -1.085 173.464 174.600 -0.084 0.000 1.141 145 S CA -0.839 57.381 58.200 0.034 0.000 0.843 145 S CB 1.588 64.840 63.200 0.086 0.000 1.122 145 S HN 0.290 nan 8.310 nan 0.000 0.468 146 F N 0.756 120.758 119.950 0.087 0.000 2.436 146 F HA 0.799 5.328 4.527 0.003 0.000 0.340 146 F C 1.030 176.856 175.800 0.044 0.000 1.113 146 F CA 0.135 58.187 58.000 0.087 0.000 1.022 146 F CB 2.133 41.171 39.000 0.063 0.000 1.128 146 F HN 1.086 nan 8.300 nan 0.000 0.466 147 G N 2.457 111.348 108.800 0.152 0.000 2.708 147 G HA2 0.748 4.710 3.960 0.003 0.000 0.289 147 G HA3 0.748 4.710 3.960 0.003 0.000 0.289 147 G C -1.655 173.343 174.900 0.164 0.000 1.416 147 G CA -0.867 44.290 45.100 0.095 0.000 0.829 147 G HN 0.744 nan 8.290 nan 0.000 0.480 148 I N -3.611 117.099 120.570 0.233 0.000 3.145 148 I HA 0.735 4.907 4.170 0.003 0.000 0.313 148 I C 0.427 176.773 176.117 0.383 0.000 1.122 148 I CA -1.130 60.352 61.300 0.302 0.000 0.987 148 I CB 2.245 40.354 38.000 0.182 0.000 1.236 148 I HN 0.530 nan 8.210 nan 0.000 0.453 149 K N 1.179 121.798 120.400 0.365 0.000 1.956 149 K HA -0.302 4.019 4.320 0.003 0.000 0.109 149 K C 0.151 176.915 176.600 0.274 0.000 1.240 149 K CA 1.878 58.331 56.287 0.277 0.000 0.472 149 K CB -1.387 31.211 32.500 0.163 0.000 0.548 149 K HN 0.989 nan 8.250 nan 0.000 0.964 150 E N 3.083 123.352 120.200 0.115 0.000 2.194 150 E HA 0.102 4.453 4.350 0.003 0.000 0.284 150 E C 0.353 176.933 176.600 -0.034 0.000 1.035 150 E CA 0.113 56.479 56.400 -0.056 0.000 0.836 150 E CB 0.210 29.850 29.700 -0.099 0.000 1.070 150 E HN 0.551 nan 8.360 nan 0.000 0.401 151 H N 3.126 122.144 119.070 -0.088 0.000 2.777 151 H HA 0.342 4.899 4.556 0.003 0.000 0.244 151 H C 0.596 175.860 175.328 -0.106 0.000 1.185 151 H CA -0.128 55.881 56.048 -0.065 0.000 0.945 151 H CB 0.266 30.020 29.762 -0.013 0.000 1.994 151 H HN 0.684 nan 8.280 nan 0.000 0.638 152 G N 2.474 111.080 108.800 -0.324 0.000 2.148 152 G HA2 -0.261 3.701 3.960 0.003 0.000 0.203 152 G HA3 -0.261 3.701 3.960 0.003 0.000 0.203 152 G C 0.085 174.846 174.900 -0.230 0.000 0.993 152 G CA 0.312 45.275 45.100 -0.229 0.000 0.661 152 G HN 0.579 nan 8.290 nan 0.000 0.518 153 D N -1.575 118.595 120.400 -0.384 0.000 2.516 153 D HA 0.317 4.959 4.640 0.003 0.000 0.241 153 D C 1.005 177.307 176.300 0.003 0.000 1.246 153 D CA -0.455 53.410 54.000 -0.225 0.000 0.808 153 D CB -0.467 40.201 40.800 -0.221 0.000 1.147 153 D HN 0.607 nan 8.370 nan 0.000 0.527 154 F N -0.389 119.477 119.950 -0.139 0.000 2.988 154 F HA -0.239 4.290 4.527 0.003 0.000 0.287 154 F C -0.689 174.910 175.800 -0.335 0.000 0.781 154 F CA 0.326 58.204 58.000 -0.204 0.000 1.221 154 F CB -2.457 36.423 39.000 -0.200 0.000 1.392 154 F HN 0.114 nan 8.300 nan 0.000 0.425 155 Y N 1.028 121.213 120.300 -0.192 0.000 2.836 155 Y HA 0.379 4.931 4.550 0.003 0.000 0.359 155 Y C -1.937 173.801 175.900 -0.270 0.000 1.060 155 Y CA -2.701 55.251 58.100 -0.247 0.000 1.161 155 Y CB 0.343 38.523 38.460 -0.467 0.000 1.225 155 Y HN -0.152 nan 8.280 nan 0.000 0.621 156 P HA 0.054 nan 4.420 nan 0.000 0.272 156 P C -0.325 177.000 177.300 0.042 0.000 1.223 156 P CA 0.023 63.078 63.100 -0.075 0.000 0.784 156 P CB 1.100 32.795 31.700 -0.009 0.000 0.923 157 F N 1.276 121.402 119.950 0.293 0.000 2.368 157 F HA 0.151 4.679 4.527 0.003 0.000 0.308 157 F C 1.713 177.586 175.800 0.122 0.000 1.198 157 F CA 0.164 58.283 58.000 0.198 0.000 1.130 157 F CB 0.107 39.198 39.000 0.152 0.000 1.300 157 F HN 0.331 nan 8.300 nan 0.000 0.537 158 D N -1.186 119.407 120.400 0.321 0.000 2.479 158 D HA 0.334 4.976 4.640 0.003 0.000 0.218 158 D C 0.783 177.150 176.300 0.112 0.000 1.177 158 D CA 0.433 54.536 54.000 0.171 0.000 0.830 158 D CB 0.056 40.935 40.800 0.132 0.000 1.014 158 D HN 0.749 nan 8.370 nan 0.000 0.503 159 G N 1.128 109.996 108.800 0.113 0.000 2.632 159 G HA2 -0.205 3.757 3.960 0.003 0.000 0.224 159 G HA3 -0.205 3.757 3.960 0.003 0.000 0.224 159 G C -2.617 172.288 174.900 0.009 0.000 1.341 159 G CA -0.691 44.442 45.100 0.056 0.000 0.880 159 G HN 0.248 nan 8.290 nan 0.000 0.566 160 P HA 0.380 nan 4.420 nan 0.000 0.267 160 P C 0.725 178.010 177.300 -0.025 0.000 1.200 160 P CA 1.269 64.351 63.100 -0.031 0.000 0.772 160 P CB 0.639 32.325 31.700 -0.023 0.000 0.855 161 S N 0.765 116.446 115.700 -0.031 0.000 3.381 161 S HA -0.078 4.393 4.470 0.003 0.000 0.636 161 S C 1.087 175.650 174.600 -0.061 0.000 2.614 161 S CA 1.243 59.433 58.200 -0.017 0.000 2.810 161 S CB -1.800 61.417 63.200 0.028 0.000 0.331 161 S HN 1.153 nan 8.310 nan 0.000 1.788 162 G N 0.625 109.399 108.800 -0.043 0.000 2.596 162 G HA2 -0.320 3.642 3.960 0.003 0.000 0.304 162 G HA3 -0.320 3.642 3.960 0.003 0.000 0.304 162 G C 0.101 174.957 174.900 -0.073 0.000 1.189 162 G CA 0.403 45.483 45.100 -0.034 0.000 0.986 162 G HN 1.434 nan 8.290 nan 0.000 0.548 163 L N 1.752 122.972 121.223 -0.004 0.000 2.534 163 L HA 0.288 4.630 4.340 0.003 0.000 0.271 163 L C 1.587 178.410 176.870 -0.079 0.000 1.178 163 L CA -0.038 54.827 54.840 0.042 0.000 0.907 163 L CB 0.383 42.571 42.059 0.216 0.000 1.164 163 L HN 0.523 nan 8.230 nan 0.000 0.482 164 L N 5.018 126.148 121.223 -0.154 0.000 2.425 164 L HA 0.456 4.797 4.340 0.003 0.000 0.215 164 L C 0.556 177.320 176.870 -0.177 0.000 1.065 164 L CA 0.274 54.941 54.840 -0.289 0.000 0.842 164 L CB -0.029 41.767 42.059 -0.437 0.000 1.033 164 L HN 0.750 nan 8.230 nan 0.000 0.474 165 A N -0.678 122.074 122.820 -0.113 0.000 2.489 165 A HA 0.586 4.908 4.320 0.003 0.000 0.293 165 A C -1.772 175.758 177.584 -0.091 0.000 1.004 165 A CA -0.644 51.256 52.037 -0.229 0.000 0.626 165 A CB 0.717 19.444 19.000 -0.456 0.000 1.345 165 A HN 0.381 nan 8.150 nan 0.000 0.447 166 H N -1.686 117.333 119.070 -0.085 0.000 3.017 166 H HA 0.949 5.507 4.556 0.003 0.000 0.346 166 H C -0.621 174.440 175.328 -0.445 0.000 1.286 166 H CA -0.492 55.400 56.048 -0.260 0.000 1.120 166 H CB 1.123 30.680 29.762 -0.342 0.000 1.860 166 H HN 1.871 nan 8.280 nan 0.000 0.542 167 A N 0.688 123.343 122.820 -0.276 0.000 2.556 167 A HA 0.685 5.006 4.320 0.003 0.000 0.294 167 A C -1.791 175.532 177.584 -0.435 0.000 1.091 167 A CA -0.836 51.032 52.037 -0.283 0.000 0.704 167 A CB 1.185 20.151 19.000 -0.056 0.000 1.300 167 A HN 0.435 nan 8.150 nan 0.000 0.406 168 F N 0.918 120.794 119.950 -0.124 0.000 2.421 168 F HA 0.524 5.053 4.527 0.003 0.000 0.337 168 F C -1.986 173.792 175.800 -0.035 0.000 1.105 168 F CA -1.977 55.943 58.000 -0.135 0.000 1.049 168 F CB 1.538 40.475 39.000 -0.105 0.000 1.139 168 F HN 0.272 nan 8.300 nan 0.000 0.479 169 P HA 0.004 nan 4.420 nan 0.000 0.269 169 P C -2.493 174.827 177.300 0.034 0.000 1.211 169 P CA -0.626 62.501 63.100 0.043 0.000 0.781 169 P CB -0.128 31.557 31.700 -0.026 0.000 0.877 170 P HA 0.202 nan 4.420 nan 0.000 0.269 170 P C 0.315 177.275 177.300 -0.566 0.000 1.205 170 P CA 1.137 63.921 63.100 -0.526 0.000 0.780 170 P CB 0.139 31.356 31.700 -0.805 0.000 0.858 171 G N 0.734 108.999 108.800 -0.892 0.000 2.353 171 G HA2 0.163 4.125 3.960 0.003 0.000 0.424 171 G HA3 0.163 4.125 3.960 0.003 0.000 0.424 171 G C -3.302 171.462 174.900 -0.226 0.000 1.320 171 G CA -0.841 43.991 45.100 -0.446 0.000 0.995 171 G HN 0.424 nan 8.290 nan 0.000 0.580 172 P HA 0.302 nan 4.420 nan 0.000 0.279 172 P C 0.765 178.061 177.300 -0.006 0.000 1.276 172 P CA 0.068 63.165 63.100 -0.005 0.000 0.801 172 P CB 0.724 32.412 31.700 -0.020 0.000 1.127 173 N N -0.890 117.800 118.700 -0.018 0.000 1.347 173 N HA -0.302 4.439 4.740 0.003 0.000 0.141 173 N C 1.282 176.727 175.510 -0.109 0.000 0.677 173 N CA 1.854 54.838 53.050 -0.111 0.000 1.016 173 N CB -1.834 36.557 38.487 -0.161 0.000 1.268 173 N HN 0.469 nan 8.380 nan 0.000 0.487 174 Y N 2.007 122.195 120.300 -0.186 0.000 2.497 174 Y HA 0.094 4.646 4.550 0.003 0.000 0.292 174 Y C 1.915 177.620 175.900 -0.325 0.000 1.137 174 Y CA 1.023 58.882 58.100 -0.402 0.000 1.285 174 Y CB -0.723 37.231 38.460 -0.843 0.000 0.991 174 Y HN 0.435 nan 8.280 nan 0.000 0.556 175 G N -0.543 108.264 108.800 0.012 0.000 2.305 175 G HA2 0.330 4.292 3.960 0.003 0.000 0.243 175 G HA3 0.330 4.292 3.960 0.003 0.000 0.243 175 G C 1.171 176.286 174.900 0.358 0.000 1.288 175 G CA 0.420 45.598 45.100 0.129 0.000 0.901 175 G HN 0.657 nan 8.290 nan 0.000 0.516 176 G N 2.315 111.389 108.800 0.456 0.000 2.268 176 G HA2 -0.269 3.692 3.960 0.003 0.000 0.240 176 G HA3 -0.269 3.692 3.960 0.003 0.000 0.240 176 G C 0.285 175.379 174.900 0.324 0.000 1.010 176 G CA 0.337 45.772 45.100 0.558 0.000 0.618 176 G HN 0.810 nan 8.290 nan 0.000 0.516 177 D N 1.380 121.965 120.400 0.309 0.000 2.443 177 D HA 0.552 5.194 4.640 0.003 0.000 0.239 177 D C 0.523 176.892 176.300 0.115 0.000 1.136 177 D CA 1.224 55.363 54.000 0.231 0.000 0.879 177 D CB 1.276 42.240 40.800 0.274 0.000 1.195 177 D HN 0.928 nan 8.370 nan 0.000 0.443 178 A N 2.748 125.587 122.820 0.031 0.000 2.330 178 A HA 0.497 4.819 4.320 0.003 0.000 0.313 178 A C -0.991 176.495 177.584 -0.164 0.000 1.124 178 A CA -0.677 51.273 52.037 -0.144 0.000 0.774 178 A CB 0.626 19.619 19.000 -0.011 0.000 1.198 178 A HN 0.676 nan 8.150 nan 0.000 0.465 179 H N 0.761 119.653 119.070 -0.297 0.000 2.469 179 H HA 0.606 5.164 4.556 0.003 0.000 0.342 179 H C -1.478 173.496 175.328 -0.589 0.000 1.115 179 H CA -0.497 55.398 56.048 -0.255 0.000 1.204 179 H CB 1.801 31.542 29.762 -0.036 0.000 1.492 179 H HN 0.576 nan 8.280 nan 0.000 0.499 180 F N 0.725 120.533 119.950 -0.237 0.000 2.495 180 F HA 0.119 4.647 4.527 0.003 0.000 0.327 180 F C 0.245 175.828 175.800 -0.363 0.000 1.103 180 F CA -1.008 56.763 58.000 -0.382 0.000 0.949 180 F CB 1.410 39.925 39.000 -0.807 0.000 1.142 180 F HN 0.512 nan 8.300 nan 0.000 0.457 181 D N 2.169 122.284 120.400 -0.476 0.000 2.344 181 D HA 0.009 4.650 4.640 0.003 0.000 0.253 181 D C 0.352 176.699 176.300 0.079 0.000 1.255 181 D CA 0.285 53.814 54.000 -0.784 0.000 0.894 181 D CB 0.526 40.687 40.800 -1.065 0.000 1.067 181 D HN 0.436 nan 8.370 nan 0.000 0.492 182 D N 2.414 122.916 120.400 0.171 0.000 2.324 182 D HA -0.040 4.602 4.640 0.003 0.000 0.235 182 D C 0.260 176.624 176.300 0.105 0.000 1.095 182 D CA 0.095 54.274 54.000 0.298 0.000 0.871 182 D CB 0.361 41.345 40.800 0.307 0.000 0.906 182 D HN 0.406 nan 8.370 nan 0.000 0.522 183 D N 0.137 120.545 120.400 0.013 0.000 2.339 183 D HA -0.011 4.630 4.640 0.003 0.000 0.217 183 D C 0.315 176.543 176.300 -0.120 0.000 1.050 183 D CA 0.302 54.282 54.000 -0.032 0.000 0.856 183 D CB 0.581 41.376 40.800 -0.008 0.000 0.922 183 D HN 0.234 nan 8.370 nan 0.000 0.518 184 E N 0.359 120.418 120.200 -0.236 0.000 2.283 184 E HA 0.230 4.581 4.350 0.003 0.000 0.267 184 E C 0.052 176.341 176.600 -0.518 0.000 1.045 184 E CA -0.174 55.962 56.400 -0.440 0.000 0.884 184 E CB 0.877 30.066 29.700 -0.851 0.000 1.106 184 E HN -0.167 nan 8.360 nan 0.000 0.408 185 T N 1.696 115.985 114.554 -0.441 0.000 2.743 185 T HA 0.265 4.617 4.350 0.003 0.000 0.293 185 T C -0.388 174.066 174.700 -0.411 0.000 0.945 185 T CA -0.410 61.491 62.100 -0.332 0.000 1.030 185 T CB 0.058 68.801 68.868 -0.208 0.000 0.912 185 T HN 0.218 nan 8.240 nan 0.000 0.483 186 W N 2.626 123.923 121.300 -0.005 0.000 2.417 186 W HA 0.519 5.181 4.660 0.002 0.000 0.317 186 W C 0.787 177.285 176.519 -0.035 0.000 1.121 186 W CA -0.690 56.656 57.345 0.001 0.000 1.208 186 W CB 1.230 30.691 29.460 0.001 0.000 1.253 186 W HN 0.695 nan 8.180 nan 0.000 0.533 187 T N -1.860 112.838 114.554 0.239 0.000 2.841 187 T HA 0.440 4.792 4.350 0.003 0.000 0.296 187 T C -0.029 174.748 174.700 0.128 0.000 1.166 187 T CA -1.013 61.153 62.100 0.110 0.000 1.007 187 T CB 1.405 70.282 68.868 0.014 0.000 1.253 187 T HN 0.273 nan 8.240 nan 0.000 0.511 188 S N 0.429 116.177 115.700 0.079 0.000 2.481 188 S HA 0.582 5.054 4.470 0.003 0.000 0.243 188 S C 0.414 175.076 174.600 0.102 0.000 1.152 188 S CA -0.150 58.107 58.200 0.096 0.000 1.168 188 S CB -1.150 62.079 63.200 0.048 0.000 0.835 188 S HN 1.314 nan 8.310 nan 0.000 0.474 189 S N 0.333 116.077 115.700 0.075 0.000 2.755 189 S HA 0.457 4.929 4.470 0.003 0.000 0.286 189 S C 0.814 175.208 174.600 -0.345 0.000 1.207 189 S CA 0.033 58.215 58.200 -0.029 0.000 0.892 189 S CB 0.270 63.437 63.200 -0.055 0.000 1.240 189 S HN 0.394 nan 8.310 nan 0.000 0.525 190 S N 0.019 115.325 115.700 -0.655 0.000 2.453 190 S HA 0.112 4.583 4.470 0.003 0.000 0.231 190 S C 0.755 175.079 174.600 -0.460 0.000 1.005 190 S CA 0.363 57.953 58.200 -1.017 0.000 0.949 190 S CB -0.661 62.108 63.200 -0.718 0.000 0.774 190 S HN 0.765 nan 8.310 nan 0.000 0.510 191 K N 1.625 121.846 120.400 -0.299 0.000 2.414 191 K HA 0.331 4.652 4.320 0.003 0.000 0.272 191 K C 1.508 177.939 176.600 -0.282 0.000 0.993 191 K CA 0.686 56.832 56.287 -0.236 0.000 0.964 191 K CB -0.164 32.239 32.500 -0.161 0.000 0.925 191 K HN 0.274 nan 8.250 nan 0.000 0.487 192 G N 2.548 111.126 108.800 -0.370 0.000 2.702 192 G HA2 -0.336 3.625 3.960 0.003 0.000 0.342 192 G HA3 -0.336 3.625 3.960 0.003 0.000 0.342 192 G C -0.723 173.625 174.900 -0.920 0.000 1.258 192 G CA 0.860 45.613 45.100 -0.577 0.000 0.990 192 G HN 0.679 nan 8.290 nan 0.000 0.548 193 Y N 0.767 120.863 120.300 -0.339 0.000 2.361 193 Y HA 0.446 4.997 4.550 0.003 0.000 0.337 193 Y C 0.467 176.423 175.900 0.093 0.000 0.965 193 Y CA -0.793 57.111 58.100 -0.327 0.000 1.091 193 Y CB 1.510 39.543 38.460 -0.713 0.000 1.182 193 Y HN 0.568 nan 8.280 nan 0.000 0.450 194 N N 3.748 122.703 118.700 0.424 0.000 2.434 194 N HA -0.078 4.664 4.740 0.003 0.000 0.268 194 N C 0.812 176.608 175.510 0.476 0.000 1.256 194 N CA 0.076 53.396 53.050 0.450 0.000 0.914 194 N CB 0.771 39.607 38.487 0.583 0.000 1.088 194 N HN 0.815 nan 8.380 nan 0.000 0.478 195 L N 7.123 128.571 121.223 0.376 0.000 1.994 195 L HA -0.125 4.216 4.340 0.003 0.000 0.208 195 L C 1.992 178.833 176.870 -0.048 0.000 1.071 195 L CA 1.744 56.640 54.840 0.093 0.000 0.745 195 L CB -1.099 40.856 42.059 -0.172 0.000 0.892 195 L HN 0.710 nan 8.230 nan 0.000 0.431 196 F N -0.707 119.181 119.950 -0.103 0.000 2.091 196 F HA -0.313 4.216 4.527 0.003 0.000 0.299 196 F C 2.137 177.868 175.800 -0.115 0.000 1.103 196 F CA 2.015 59.922 58.000 -0.156 0.000 1.228 196 F CB -0.404 38.508 39.000 -0.147 0.000 0.984 196 F HN 0.171 nan 8.300 nan 0.000 0.477 197 L N 0.263 121.145 121.223 -0.569 0.000 2.046 197 L HA -0.152 4.190 4.340 0.003 0.000 0.208 197 L C 2.272 179.045 176.870 -0.162 0.000 1.077 197 L CA 1.446 55.960 54.840 -0.542 0.000 0.747 197 L CB -0.657 41.392 42.059 -0.017 0.000 0.896 197 L HN 0.144 nan 8.230 nan 0.000 0.432 198 V N -0.661 119.310 119.914 0.095 0.000 2.453 198 V HA -0.199 3.923 4.120 0.003 0.000 0.247 198 V C 2.598 178.732 176.094 0.065 0.000 1.048 198 V CA 1.409 63.820 62.300 0.185 0.000 1.049 198 V CB -1.044 31.018 31.823 0.399 0.000 0.672 198 V HN 0.535 nan 8.190 nan 0.000 0.457 199 A N -0.127 122.633 122.820 -0.100 0.000 2.014 199 A HA 0.069 4.391 4.320 0.003 0.000 0.218 199 A C 2.378 179.520 177.584 -0.736 0.000 1.163 199 A CA 1.578 53.357 52.037 -0.429 0.000 0.652 199 A CB -0.496 18.223 19.000 -0.468 0.000 0.808 199 A HN 0.518 nan 8.150 nan 0.000 0.449 200 A N -0.656 121.908 122.820 -0.427 0.000 1.898 200 A HA -0.137 4.185 4.320 0.003 0.000 0.216 200 A C 1.987 179.666 177.584 0.158 0.000 1.181 200 A CA 1.919 53.840 52.037 -0.194 0.000 0.620 200 A CB -0.874 17.785 19.000 -0.569 0.000 0.819 200 A HN 0.778 nan 8.150 nan 0.000 0.442 201 H N -0.342 118.707 119.070 -0.035 0.000 2.321 201 H HA -0.097 4.461 4.556 0.003 0.000 0.300 201 H C 1.951 177.207 175.328 -0.120 0.000 1.087 201 H CA 1.882 57.948 56.048 0.029 0.000 1.319 201 H CB 0.098 29.885 29.762 0.041 0.000 1.379 201 H HN 0.369 nan 8.280 nan 0.000 0.501 202 E N 0.369 120.550 120.200 -0.032 0.000 2.072 202 E HA -0.157 4.194 4.350 0.003 0.000 0.191 202 E C 2.330 178.886 176.600 -0.073 0.000 0.985 202 E CA 0.971 57.322 56.400 -0.083 0.000 0.801 202 E CB -0.544 29.022 29.700 -0.223 0.000 0.750 202 E HN 0.615 nan 8.360 nan 0.000 0.452 203 F N 0.860 120.719 119.950 -0.151 0.000 2.202 203 F HA -0.127 4.402 4.527 0.003 0.000 0.301 203 F C 2.446 177.978 175.800 -0.448 0.000 1.082 203 F CA 0.381 58.220 58.000 -0.267 0.000 1.313 203 F CB -0.346 38.429 39.000 -0.375 0.000 1.024 203 F HN 0.149 nan 8.300 nan 0.000 0.495 204 G N -0.305 108.275 108.800 -0.367 0.000 2.442 204 G HA2 -0.253 3.708 3.960 0.003 0.000 0.219 204 G HA3 -0.253 3.708 3.960 0.003 0.000 0.219 204 G C 1.283 175.900 174.900 -0.471 0.000 1.141 204 G CA 0.877 45.505 45.100 -0.788 0.000 0.763 204 G HN 0.348 nan 8.290 nan 0.000 0.554 205 H N 0.687 119.614 119.070 -0.238 0.000 2.389 205 H HA 0.047 4.604 4.556 0.003 0.000 0.299 205 H C 2.892 178.194 175.328 -0.044 0.000 1.081 205 H CA 1.217 57.165 56.048 -0.167 0.000 1.345 205 H CB -0.436 29.210 29.762 -0.194 0.000 1.393 205 H HN 0.276 nan 8.280 nan 0.000 0.520 206 S N 0.398 116.179 115.700 0.135 0.000 2.469 206 S HA -0.020 4.452 4.470 0.003 0.000 0.238 206 S C 2.006 176.846 174.600 0.401 0.000 0.998 206 S CA 0.606 58.957 58.200 0.252 0.000 0.957 206 S CB -0.000 63.326 63.200 0.210 0.000 0.764 206 S HN 0.285 nan 8.310 nan 0.000 0.514 207 L N -0.659 120.686 121.223 0.202 0.000 2.731 207 L HA 0.373 4.715 4.340 0.003 0.000 0.240 207 L C 1.460 178.524 176.870 0.324 0.000 1.120 207 L CA 0.323 55.351 54.840 0.314 0.000 0.913 207 L CB 0.428 42.475 42.059 -0.020 0.000 1.213 207 L HN 0.407 nan 8.230 nan 0.000 0.515 208 G N 0.353 109.237 108.800 0.140 0.000 2.198 208 G HA2 -0.137 3.825 3.960 0.003 0.000 0.156 208 G HA3 -0.137 3.825 3.960 0.003 0.000 0.156 208 G C -0.108 174.805 174.900 0.023 0.000 1.012 208 G CA -0.660 44.483 45.100 0.072 0.000 0.692 208 G HN 0.072 nan 8.290 nan 0.000 0.492 209 L N 1.094 122.311 121.223 -0.010 0.000 2.307 209 L HA 0.615 4.956 4.340 0.003 0.000 0.282 209 L C 0.149 177.055 176.870 0.061 0.000 1.051 209 L CA -0.948 53.883 54.840 -0.015 0.000 0.804 209 L CB 1.332 43.336 42.059 -0.093 0.000 1.197 209 L HN 0.065 nan 8.230 nan 0.000 0.431 210 D N -0.103 120.328 120.400 0.050 0.000 2.529 210 D HA 0.217 4.859 4.640 0.003 0.000 0.273 210 D C -0.313 176.047 176.300 0.100 0.000 1.197 210 D CA -0.489 53.534 54.000 0.038 0.000 1.070 210 D CB 0.792 41.592 40.800 -0.000 0.000 1.134 210 D HN 0.419 nan 8.370 nan 0.000 0.590 211 H N -0.586 118.595 119.070 0.184 0.000 2.790 211 H HA 0.205 4.763 4.556 0.003 0.000 0.358 211 H C 0.122 175.537 175.328 0.146 0.000 1.103 211 H CA 0.099 56.251 56.048 0.174 0.000 1.426 211 H CB 0.779 30.619 29.762 0.130 0.000 1.424 211 H HN 0.020 nan 8.280 nan 0.000 0.599 212 S N 0.958 116.862 115.700 0.340 0.000 2.593 212 S HA 0.190 4.662 4.470 0.003 0.000 0.297 212 S C 0.614 175.423 174.600 0.347 0.000 1.112 212 S CA -0.993 57.376 58.200 0.282 0.000 1.043 212 S CB 1.131 64.488 63.200 0.262 0.000 1.054 212 S HN 0.611 nan 8.310 nan 0.000 0.516 213 K N 1.368 121.926 120.400 0.264 0.000 2.487 213 K HA 0.188 4.510 4.320 0.003 0.000 0.192 213 K C -0.057 176.682 176.600 0.231 0.000 1.027 213 K CA 0.142 56.600 56.287 0.286 0.000 1.054 213 K CB 0.089 32.691 32.500 0.169 0.000 0.824 213 K HN 0.482 nan 8.250 nan 0.000 0.510 214 D N 1.280 121.777 120.400 0.162 0.000 2.352 214 D HA 0.034 4.676 4.640 0.003 0.000 0.245 214 D C -1.666 174.446 176.300 -0.313 0.000 1.224 214 D CA -2.213 51.770 54.000 -0.028 0.000 0.879 214 D CB 1.255 42.065 40.800 0.016 0.000 1.057 214 D HN -0.041 nan 8.370 nan 0.000 0.491 215 P HA -0.075 nan 4.420 nan 0.000 0.221 215 P C 1.065 177.933 177.300 -0.720 0.000 1.145 215 P CA 0.654 62.917 63.100 -1.395 0.000 0.795 215 P CB 0.317 31.553 31.700 -0.774 0.000 0.775 216 G N -0.874 107.712 108.800 -0.356 0.000 2.939 216 G HA2 0.305 4.266 3.960 0.003 0.000 0.210 216 G HA3 0.305 4.266 3.960 0.003 0.000 0.210 216 G C 0.689 175.526 174.900 -0.105 0.000 1.160 216 G CA 0.316 45.299 45.100 -0.195 0.000 0.770 216 G HN 0.454 nan 8.290 nan 0.000 0.543 217 A N -0.087 122.708 122.820 -0.043 0.000 2.332 217 A HA 0.549 4.871 4.320 0.003 0.000 0.258 217 A C 1.335 179.005 177.584 0.142 0.000 1.087 217 A CA -0.480 51.596 52.037 0.065 0.000 0.802 217 A CB 0.675 19.757 19.000 0.137 0.000 1.042 217 A HN 0.263 nan 8.150 nan 0.000 0.489 218 L N 0.818 122.137 121.223 0.161 0.000 2.093 218 L HA -0.072 4.270 4.340 0.003 0.000 0.208 218 L C 1.775 178.890 176.870 0.409 0.000 1.085 218 L CA 1.828 56.817 54.840 0.248 0.000 0.755 218 L CB -0.334 41.864 42.059 0.232 0.000 0.904 218 L HN 0.655 nan 8.230 nan 0.000 0.435 219 M N -0.828 118.988 119.600 0.359 0.000 2.633 219 M HA 0.048 4.530 4.480 0.003 0.000 0.226 219 M C 0.131 176.731 176.300 0.500 0.000 1.137 219 M CA -0.298 55.215 55.300 0.355 0.000 1.020 219 M CB -1.466 31.247 32.600 0.188 0.000 1.675 219 M HN 0.072 nan 8.290 nan 0.000 0.500 220 F N 2.661 122.763 119.950 0.253 0.000 2.572 220 F HA 0.141 4.670 4.527 0.003 0.000 0.370 220 F C -1.395 174.450 175.800 0.075 0.000 1.103 220 F CA -1.779 56.305 58.000 0.140 0.000 1.286 220 F CB 0.478 39.517 39.000 0.064 0.000 1.105 220 F HN 0.001 nan 8.300 nan 0.000 0.583 221 P HA -0.150 nan 4.420 nan 0.000 0.216 221 P C -0.049 176.937 177.300 -0.522 0.000 1.150 221 P CA 1.654 64.199 63.100 -0.925 0.000 0.843 221 P CB 0.093 31.214 31.700 -0.964 0.000 0.787 222 I N -1.517 118.766 120.570 -0.479 0.000 2.321 222 I HA 0.135 4.307 4.170 0.003 0.000 0.291 222 I C 0.200 176.364 176.117 0.079 0.000 0.998 222 I CA -1.293 59.918 61.300 -0.147 0.000 1.227 222 I CB 0.588 38.525 38.000 -0.104 0.000 1.368 222 I HN -0.120 nan 8.210 nan 0.000 0.466 223 Y N 6.867 127.152 120.300 -0.024 0.000 2.717 223 Y HA 0.084 4.636 4.550 0.003 0.000 0.330 223 Y C -0.184 175.798 175.900 0.136 0.000 1.217 223 Y CA 0.521 58.653 58.100 0.054 0.000 1.506 223 Y CB 0.470 38.974 38.460 0.072 0.000 1.268 223 Y HN 0.522 nan 8.280 nan 0.000 0.561 224 T N 6.879 121.168 114.554 -0.441 0.000 3.071 224 T HA 0.144 4.495 4.350 0.003 0.000 0.311 224 T C -1.855 172.585 174.700 -0.433 0.000 1.042 224 T CA -0.578 61.345 62.100 -0.295 0.000 1.028 224 T CB 0.415 69.245 68.868 -0.063 0.000 1.068 224 T HN 0.551 nan 8.240 nan 0.000 0.451 225 Y N 3.265 123.326 120.300 -0.399 0.000 2.385 225 Y HA 0.429 4.981 4.550 0.003 0.000 0.341 225 Y C 1.093 176.949 175.900 -0.074 0.000 0.965 225 Y CA -0.490 57.486 58.100 -0.208 0.000 1.180 225 Y CB 0.915 39.341 38.460 -0.056 0.000 1.139 225 Y HN 0.736 nan 8.280 nan 0.000 0.502 226 T N 2.904 117.276 114.554 -0.302 0.000 3.242 226 T HA 0.542 4.894 4.350 0.003 0.000 0.253 226 T C 0.690 175.275 174.700 -0.192 0.000 0.946 226 T CA 0.120 62.120 62.100 -0.166 0.000 0.944 226 T CB -0.806 67.972 68.868 -0.150 0.000 1.122 226 T HN 1.198 nan 8.240 nan 0.000 0.546 232 M N 6.821 126.229 119.600 -0.320 0.000 2.268 232 M HA 0.399 4.881 4.480 0.003 0.000 0.344 232 M C -0.938 175.080 176.300 -0.470 0.000 1.106 232 M CA -1.227 53.938 55.300 -0.226 0.000 1.010 232 M CB 1.779 34.288 32.600 -0.151 0.000 1.649 232 M HN 0.533 nan 8.290 nan 0.000 0.443 233 L N 6.199 127.294 121.223 -0.214 0.000 2.477 233 L HA 0.268 4.610 4.340 0.003 0.000 0.272 233 L C -2.201 174.553 176.870 -0.193 0.000 1.157 233 L CA -0.949 53.771 54.840 -0.201 0.000 0.889 233 L CB -0.157 41.856 42.059 -0.076 0.000 1.158 233 L HN 0.379 nan 8.230 nan 0.000 0.473 234 P HA 0.022 nan 4.420 nan 0.000 0.267 234 P C 0.055 177.326 177.300 -0.049 0.000 1.201 234 P CA -0.088 62.933 63.100 -0.131 0.000 0.775 234 P CB 0.544 32.178 31.700 -0.111 0.000 0.854 235 D N 0.932 121.312 120.400 -0.033 0.000 2.116 235 D HA -0.198 4.444 4.640 0.003 0.000 0.193 235 D C 1.428 177.751 176.300 0.038 0.000 0.998 235 D CA 1.560 55.562 54.000 0.003 0.000 0.836 235 D CB -0.628 40.170 40.800 -0.003 0.000 0.951 235 D HN 0.539 nan 8.370 nan 0.000 0.449 236 D N 0.256 120.680 120.400 0.039 0.000 2.149 236 D HA -0.142 4.500 4.640 0.003 0.000 0.198 236 D C 1.291 177.664 176.300 0.122 0.000 0.990 236 D CA 1.175 55.219 54.000 0.073 0.000 0.839 236 D CB 0.076 40.917 40.800 0.068 0.000 0.948 236 D HN 0.151 nan 8.370 nan 0.000 0.460 237 D N -0.587 119.897 120.400 0.139 0.000 2.213 237 D HA -0.065 4.576 4.640 0.003 0.000 0.205 237 D C 2.260 178.733 176.300 0.288 0.000 0.961 237 D CA 0.341 54.491 54.000 0.250 0.000 0.853 237 D CB 0.188 41.125 40.800 0.228 0.000 0.967 237 D HN 0.194 nan 8.370 nan 0.000 0.496 238 V N 1.589 121.603 119.914 0.167 0.000 2.295 238 V HA -0.267 3.854 4.120 0.003 0.000 0.246 238 V C 2.537 178.735 176.094 0.173 0.000 1.049 238 V CA 1.658 64.058 62.300 0.166 0.000 1.024 238 V CB -0.541 31.337 31.823 0.091 0.000 0.648 238 V HN 0.140 nan 8.190 nan 0.000 0.447 239 Q N -0.001 119.878 119.800 0.133 0.000 2.050 239 Q HA -0.134 4.207 4.340 0.003 0.000 0.202 239 Q C 2.413 178.494 176.000 0.135 0.000 0.980 239 Q CA 1.727 57.599 55.803 0.115 0.000 0.840 239 Q CB -0.670 28.120 28.738 0.086 0.000 0.898 239 Q HN 0.719 nan 8.270 nan 0.000 0.424 240 G N 1.217 110.113 108.800 0.159 0.000 2.514 240 G HA2 -0.305 3.657 3.960 0.003 0.000 0.217 240 G HA3 -0.305 3.657 3.960 0.003 0.000 0.217 240 G C 1.370 176.375 174.900 0.175 0.000 1.198 240 G CA 1.044 46.239 45.100 0.159 0.000 0.780 240 G HN 0.314 nan 8.290 nan 0.000 0.565 241 I N 0.301 121.030 120.570 0.264 0.000 2.617 241 I HA 0.005 4.177 4.170 0.003 0.000 0.256 241 I C 2.794 179.097 176.117 0.310 0.000 1.167 241 I CA 1.015 62.500 61.300 0.309 0.000 1.469 241 I CB -0.044 38.213 38.000 0.428 0.000 1.098 241 I HN 0.233 nan 8.210 nan 0.000 0.436 242 Q N -0.520 119.424 119.800 0.240 0.000 2.230 242 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 242 Q C 2.145 178.218 176.000 0.122 0.000 0.963 242 Q CA 1.467 57.381 55.803 0.186 0.000 0.866 242 Q CB -0.177 28.651 28.738 0.149 0.000 0.931 242 Q HN 0.624 nan 8.270 nan 0.000 0.452 243 S N -0.555 115.204 115.700 0.098 0.000 2.603 243 S HA 0.003 4.475 4.470 0.003 0.000 0.229 243 S C 1.496 176.091 174.600 -0.007 0.000 0.972 243 S CA 0.452 58.681 58.200 0.047 0.000 0.935 243 S CB 0.055 63.283 63.200 0.046 0.000 0.769 243 S HN 0.279 nan 8.310 nan 0.000 0.536 244 L N -1.782 119.425 121.223 -0.027 0.000 2.515 244 L HA 0.360 4.702 4.340 0.003 0.000 0.202 244 L C 1.389 178.024 176.870 -0.392 0.000 1.056 244 L CA 0.437 55.124 54.840 -0.256 0.000 0.847 244 L CB 0.081 41.916 42.059 -0.373 0.000 1.131 244 L HN 0.262 nan 8.230 nan 0.000 0.484 245 Y N -0.082 120.259 120.300 0.068 0.000 2.445 245 Y HA 0.463 5.014 4.550 0.003 0.000 0.247 245 Y C 1.260 177.198 175.900 0.064 0.000 1.129 245 Y CA 0.141 58.282 58.100 0.069 0.000 1.251 245 Y CB 0.448 38.959 38.460 0.085 0.000 1.176 245 Y HN 0.148 nan 8.280 nan 0.000 0.522 246 G N 1.706 110.608 108.800 0.171 0.000 2.860 246 G HA2 -0.223 3.739 3.960 0.003 0.000 0.553 246 G HA3 -0.223 3.739 3.960 0.003 0.000 0.553 246 G C -2.002 172.986 174.900 0.147 0.000 1.439 246 G CA -0.366 44.811 45.100 0.129 0.000 0.879 246 G HN 0.090 nan 8.290 nan 0.000 0.545 247 P HA 0.229 nan 4.420 nan 0.000 0.236 247 P C 1.415 178.772 177.300 0.096 0.000 1.177 247 P CA 1.956 65.119 63.100 0.105 0.000 0.773 247 P CB -0.071 31.677 31.700 0.080 0.000 0.878 248 G N 0.000 108.853 108.800 0.088 0.000 5.446 248 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 248 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 248 G CA 0.000 45.142 45.100 0.071 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925