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 2ow9_1_A DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGD 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 0.000 175.859 175.900 -0.067 0.000 1.272 83 Y CA 0.000 58.066 58.100 -0.057 0.000 1.940 83 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 84 N N 1.234 119.989 118.700 0.091 0.000 2.310 84 N HA 0.588 5.328 4.740 -0.001 0.000 0.292 84 N C -1.352 174.145 175.510 -0.022 0.000 1.049 84 N CA -0.580 52.466 53.050 -0.008 0.000 0.849 84 N CB 3.082 41.526 38.487 -0.072 0.000 1.532 84 N HN 0.820 nan 8.380 nan 0.000 0.479 85 V N -0.646 119.268 119.914 -0.000 0.000 2.713 85 V HA 0.628 4.748 4.120 -0.001 0.000 0.307 85 V C 0.179 176.221 176.094 -0.087 0.000 1.052 85 V CA -0.790 61.463 62.300 -0.078 0.000 0.967 85 V CB 0.525 32.370 31.823 0.037 0.000 1.019 85 V HN 0.442 nan 8.190 nan 0.000 0.459 86 F N 2.331 122.296 119.950 0.025 0.000 2.563 86 F HA 0.365 4.891 4.527 -0.001 0.000 0.363 86 F C -1.388 174.410 175.800 -0.003 0.000 1.123 86 F CA -1.067 56.936 58.000 0.004 0.000 1.307 86 F CB 0.061 39.059 39.000 -0.005 0.000 1.115 86 F HN 0.418 nan 8.300 nan 0.000 0.592 87 P HA 0.086 nan 4.420 nan 0.000 0.266 87 P C 0.044 177.382 177.300 0.062 0.000 1.195 87 P CA 0.010 63.163 63.100 0.088 0.000 0.768 87 P CB 0.651 32.380 31.700 0.047 0.000 0.838 88 R N 0.050 120.567 120.500 0.029 0.000 2.200 88 R HA 0.081 4.421 4.340 -0.001 0.000 0.208 88 R C 0.241 176.525 176.300 -0.026 0.000 1.033 88 R CA 0.785 56.890 56.100 0.009 0.000 1.000 88 R CB 0.044 30.349 30.300 0.009 0.000 0.906 88 R HN 0.479 nan 8.270 nan 0.000 0.462 89 T N 1.102 115.629 114.554 -0.045 0.000 2.824 89 T HA 0.338 4.688 4.350 -0.001 0.000 0.280 89 T C -0.097 174.539 174.700 -0.107 0.000 0.995 89 T CA -0.596 61.457 62.100 -0.079 0.000 1.009 89 T CB 1.842 70.652 68.868 -0.097 0.000 0.955 89 T HN 0.022 nan 8.240 nan 0.000 0.452 90 L N 4.931 126.079 121.223 -0.125 0.000 2.448 90 L HA 0.331 4.671 4.340 -0.001 0.000 0.278 90 L C 0.636 177.388 176.870 -0.197 0.000 1.201 90 L CA -0.003 54.737 54.840 -0.167 0.000 1.036 90 L CB -0.731 41.239 42.059 -0.148 0.000 1.325 90 L HN 0.614 nan 8.230 nan 0.000 0.441 91 K N 1.014 121.282 120.400 -0.219 0.000 2.533 91 K HA 0.423 4.743 4.320 -0.001 0.000 0.272 91 K C -1.623 174.892 176.600 -0.141 0.000 0.985 91 K CA -1.031 55.157 56.287 -0.165 0.000 0.876 91 K CB 1.071 33.419 32.500 -0.253 0.000 1.452 91 K HN -0.015 nan 8.250 nan 0.000 0.439 92 W N 1.705 123.165 121.300 0.267 0.000 2.266 92 W HA 0.140 4.800 4.660 -0.000 0.000 0.317 92 W C 1.020 177.649 176.519 0.184 0.000 1.310 92 W CA -0.187 57.273 57.345 0.191 0.000 1.207 92 W CB 1.314 30.855 29.460 0.135 0.000 1.199 92 W HN 0.783 nan 8.180 nan 0.000 0.544 93 S N 1.645 117.527 115.700 0.303 0.000 2.597 93 S HA 0.135 4.605 4.470 -0.001 0.000 0.224 93 S C -0.004 174.698 174.600 0.170 0.000 0.955 93 S CA -0.572 57.742 58.200 0.191 0.000 0.933 93 S CB -0.518 62.749 63.200 0.112 0.000 0.788 93 S HN 0.508 nan 8.310 nan 0.000 0.488 94 K N -0.417 120.104 120.400 0.202 0.000 2.469 94 K HA 0.537 4.857 4.320 -0.001 0.000 0.254 94 K C 0.017 176.629 176.600 0.019 0.000 0.939 94 K CA -1.056 55.284 56.287 0.089 0.000 0.812 94 K CB 1.180 33.714 32.500 0.057 0.000 1.301 94 K HN -0.166 nan 8.250 nan 0.000 0.433 95 M N 0.559 120.127 119.600 -0.054 0.000 2.501 95 M HA 0.098 4.578 4.480 -0.001 0.000 0.261 95 M C -0.249 175.877 176.300 -0.289 0.000 1.129 95 M CA 0.490 55.700 55.300 -0.149 0.000 1.126 95 M CB -0.692 31.852 32.600 -0.093 0.000 1.359 95 M HN 0.570 nan 8.290 nan 0.000 0.471 96 N N 1.931 120.487 118.700 -0.240 0.000 2.500 96 N HA 0.408 5.147 4.740 -0.001 0.000 0.236 96 N C -0.866 174.441 175.510 -0.339 0.000 1.022 96 N CA 0.039 52.916 53.050 -0.288 0.000 0.935 96 N CB 1.464 39.842 38.487 -0.181 0.000 1.147 96 N HN 0.212 nan 8.380 nan 0.000 0.512 97 L N 0.978 121.896 121.223 -0.508 0.000 2.334 97 L HA 0.551 4.890 4.340 -0.001 0.000 0.270 97 L C 0.881 177.541 176.870 -0.351 0.000 1.018 97 L CA -0.804 53.723 54.840 -0.522 0.000 0.811 97 L CB 1.760 43.364 42.059 -0.759 0.000 1.271 97 L HN 0.369 nan 8.230 nan 0.000 0.443 98 T N -1.719 112.659 114.554 -0.293 0.000 2.912 98 T HA 0.683 5.033 4.350 -0.001 0.000 0.288 98 T C -0.867 173.744 174.700 -0.147 0.000 1.030 98 T CA -0.650 61.323 62.100 -0.212 0.000 1.020 98 T CB 1.687 70.442 68.868 -0.189 0.000 1.056 98 T HN 0.494 nan 8.240 nan 0.000 0.480 99 Y N -0.433 119.694 120.300 -0.289 0.000 2.576 99 Y HA 0.847 5.397 4.550 -0.001 0.000 0.346 99 Y C -0.630 175.176 175.900 -0.156 0.000 1.018 99 Y CA -1.580 56.371 58.100 -0.247 0.000 1.050 99 Y CB 1.802 40.044 38.460 -0.364 0.000 1.280 99 Y HN 0.985 nan 8.280 nan 0.000 0.474 100 R N 2.921 123.424 120.500 0.005 0.000 2.564 100 R HA 0.580 4.920 4.340 -0.001 0.000 0.284 100 R C -2.018 174.290 176.300 0.014 0.000 1.031 100 R CA -0.762 55.296 56.100 -0.070 0.000 0.904 100 R CB 1.527 31.788 30.300 -0.065 0.000 1.199 100 R HN 0.961 nan 8.270 nan 0.000 0.443 101 I N 5.508 126.066 120.570 -0.020 0.000 2.294 101 I HA 0.083 4.253 4.170 -0.001 0.000 0.295 101 I C 1.183 177.239 176.117 -0.102 0.000 1.098 101 I CA -0.334 60.924 61.300 -0.070 0.000 1.277 101 I CB 1.555 39.460 38.000 -0.157 0.000 1.434 101 I HN 0.507 nan 8.210 nan 0.000 0.498 102 V N 5.658 125.553 119.914 -0.031 0.000 2.548 102 V HA -0.112 4.008 4.120 -0.001 0.000 0.249 102 V C 0.470 176.588 176.094 0.041 0.000 1.055 102 V CA 1.355 63.668 62.300 0.022 0.000 1.065 102 V CB -1.067 30.789 31.823 0.055 0.000 0.681 102 V HN 1.009 nan 8.190 nan 0.000 0.462 103 N N -2.465 116.247 118.700 0.020 0.000 3.020 103 N HA 0.382 5.122 4.740 -0.001 0.000 0.248 103 N C -1.568 173.939 175.510 -0.006 0.000 1.480 103 N CA -0.864 52.237 53.050 0.086 0.000 0.874 103 N CB 1.027 39.616 38.487 0.169 0.000 1.433 103 N HN -0.025 nan 8.380 nan 0.000 0.530 104 Y N -1.139 119.176 120.300 0.026 0.000 2.462 104 Y HA 0.572 5.121 4.550 -0.001 0.000 0.346 104 Y C 0.672 176.265 175.900 -0.512 0.000 0.976 104 Y CA -0.857 57.094 58.100 -0.247 0.000 1.044 104 Y CB 2.275 40.562 38.460 -0.287 0.000 1.230 104 Y HN 0.654 nan 8.280 nan 0.000 0.455 105 T N 3.292 117.190 114.554 -1.094 0.000 2.926 105 T HA 0.105 4.455 4.350 -0.001 0.000 0.307 105 T C -1.714 172.855 174.700 -0.219 0.000 1.059 105 T CA -1.265 60.408 62.100 -0.711 0.000 1.122 105 T CB 0.610 68.965 68.868 -0.856 0.000 0.972 105 T HN 0.458 nan 8.240 nan 0.000 0.545 106 P HA 0.060 nan 4.420 nan 0.000 0.226 106 P C 0.692 177.985 177.300 -0.012 0.000 1.153 106 P CA 0.512 63.602 63.100 -0.016 0.000 0.777 106 P CB 0.167 31.872 31.700 0.008 0.000 0.794 107 D N -1.203 119.194 120.400 -0.004 0.000 2.224 107 D HA 0.019 4.659 4.640 -0.001 0.000 0.205 107 D C 0.921 177.230 176.300 0.015 0.000 0.965 107 D CA 1.149 55.167 54.000 0.029 0.000 0.852 107 D CB -0.056 40.808 40.800 0.107 0.000 0.947 107 D HN 0.245 nan 8.370 nan 0.000 0.494 108 M N -0.825 118.769 119.600 -0.009 0.000 2.593 108 M HA 0.224 4.703 4.480 -0.001 0.000 0.290 108 M C -0.127 176.170 176.300 -0.005 0.000 1.244 108 M CA -0.780 54.513 55.300 -0.012 0.000 0.857 108 M CB 2.622 35.207 32.600 -0.026 0.000 1.738 108 M HN -0.255 nan 8.290 nan 0.000 0.461 109 T N -2.818 111.733 114.554 -0.005 0.000 2.860 109 T HA 0.151 4.501 4.350 -0.001 0.000 0.299 109 T C 0.860 175.599 174.700 0.064 0.000 1.045 109 T CA -0.109 61.990 62.100 -0.001 0.000 1.071 109 T CB 0.489 69.339 68.868 -0.030 0.000 0.985 109 T HN 0.617 nan 8.240 nan 0.000 0.537 110 H N 0.920 119.872 119.070 -0.198 0.000 2.321 110 H HA -0.070 4.485 4.556 -0.001 0.000 0.295 110 H C 2.625 177.935 175.328 -0.030 0.000 1.102 110 H CA 2.060 57.927 56.048 -0.302 0.000 1.266 110 H CB -0.791 28.673 29.762 -0.496 0.000 1.363 110 H HN 0.691 nan 8.280 nan 0.000 0.492 111 S N -0.240 115.518 115.700 0.097 0.000 2.368 111 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 111 S C 2.001 176.632 174.600 0.052 0.000 1.030 111 S CA 1.363 59.608 58.200 0.076 0.000 0.999 111 S CB -0.042 63.181 63.200 0.037 0.000 0.844 111 S HN 0.517 nan 8.310 nan 0.000 0.459 112 E N -0.023 120.190 120.200 0.021 0.000 2.072 112 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 112 E C 2.101 178.659 176.600 -0.069 0.000 0.985 112 E CA 1.283 57.673 56.400 -0.018 0.000 0.801 112 E CB -0.122 29.563 29.700 -0.024 0.000 0.750 112 E HN 0.314 nan 8.360 nan 0.000 0.452 113 V N 1.443 121.317 119.914 -0.066 0.000 2.295 113 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 113 V C 1.994 177.929 176.094 -0.264 0.000 1.049 113 V CA 1.982 64.134 62.300 -0.247 0.000 1.024 113 V CB -0.467 31.322 31.823 -0.057 0.000 0.648 113 V HN 0.231 nan 8.190 nan 0.000 0.447 114 E N -0.026 120.213 120.200 0.065 0.000 2.058 114 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 114 E C 2.307 178.997 176.600 0.150 0.000 0.997 114 E CA 1.587 58.103 56.400 0.195 0.000 0.801 114 E CB -0.216 29.625 29.700 0.235 0.000 0.746 114 E HN 0.505 nan 8.360 nan 0.000 0.450 115 K N 0.590 121.031 120.400 0.069 0.000 2.057 115 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 115 K C 2.150 178.767 176.600 0.029 0.000 1.049 115 K CA 1.181 57.499 56.287 0.052 0.000 0.931 115 K CB -0.117 32.390 32.500 0.013 0.000 0.714 115 K HN 0.110 nan 8.250 nan 0.000 0.440 116 A N 0.732 123.514 122.820 -0.063 0.000 1.883 116 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 116 A C 2.013 179.655 177.584 0.096 0.000 1.186 116 A CA 1.424 53.429 52.037 -0.052 0.000 0.624 116 A CB -0.895 17.957 19.000 -0.247 0.000 0.822 116 A HN 0.406 nan 8.150 nan 0.000 0.444 117 F N -0.355 119.646 119.950 0.085 0.000 2.146 117 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 117 F C 2.430 178.313 175.800 0.138 0.000 1.096 117 F CA 1.348 59.404 58.000 0.093 0.000 1.275 117 F CB -0.079 38.993 39.000 0.120 0.000 1.008 117 F HN 0.172 nan 8.300 nan 0.000 0.480 118 K N 1.170 121.802 120.400 0.387 0.000 2.032 118 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 118 K C 2.163 178.919 176.600 0.260 0.000 1.048 118 K CA 1.555 58.049 56.287 0.345 0.000 0.927 118 K CB -0.156 32.517 32.500 0.288 0.000 0.712 118 K HN 0.083 nan 8.250 nan 0.000 0.441 119 K N -0.127 120.391 120.400 0.197 0.000 2.057 119 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 119 K C 1.971 178.751 176.600 0.300 0.000 1.050 119 K CA 1.139 57.511 56.287 0.141 0.000 0.935 119 K CB -0.129 32.301 32.500 -0.116 0.000 0.715 119 K HN 0.232 nan 8.250 nan 0.000 0.439 120 A N 0.479 123.513 122.820 0.357 0.000 1.902 120 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 120 A C 1.928 179.521 177.584 0.015 0.000 1.181 120 A CA 1.249 53.332 52.037 0.076 0.000 0.623 120 A CB -0.767 18.188 19.000 -0.076 0.000 0.818 120 A HN 0.356 nan 8.150 nan 0.000 0.443 121 F N -0.212 119.774 119.950 0.061 0.000 2.186 121 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 121 F C 2.329 178.120 175.800 -0.015 0.000 1.090 121 F CA 1.629 59.469 58.000 -0.267 0.000 1.307 121 F CB -0.009 38.560 39.000 -0.718 0.000 1.019 121 F HN 0.151 nan 8.300 nan 0.000 0.489 122 K N 0.575 121.119 120.400 0.240 0.000 2.152 122 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 122 K C 1.936 178.621 176.600 0.143 0.000 1.048 122 K CA 1.188 57.601 56.287 0.211 0.000 0.933 122 K CB -0.231 32.366 32.500 0.161 0.000 0.721 122 K HN 0.070 nan 8.250 nan 0.000 0.447 123 V N 0.125 120.051 119.914 0.020 0.000 2.317 123 V HA -0.283 3.837 4.120 -0.001 0.000 0.251 123 V C 1.708 177.683 176.094 -0.198 0.000 1.065 123 V CA 2.212 64.408 62.300 -0.172 0.000 1.049 123 V CB -0.552 30.953 31.823 -0.531 0.000 0.651 123 V HN 0.480 nan 8.190 nan 0.000 0.450 124 W N -0.019 121.399 121.300 0.196 0.000 2.539 124 W HA -0.026 4.633 4.660 -0.000 0.000 0.281 124 W C 2.862 179.539 176.519 0.262 0.000 1.220 124 W CA 0.799 58.280 57.345 0.226 0.000 1.332 124 W CB -0.599 29.001 29.460 0.233 0.000 1.095 124 W HN 0.262 nan 8.180 nan 0.000 0.571 125 S N -0.114 115.907 115.700 0.536 0.000 2.419 125 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 125 S C 1.298 176.037 174.600 0.231 0.000 1.016 125 S CA 1.589 60.015 58.200 0.376 0.000 0.974 125 S CB -0.559 62.878 63.200 0.395 0.000 0.786 125 S HN 0.087 nan 8.310 nan 0.000 0.492 126 D N 1.464 121.990 120.400 0.208 0.000 2.218 126 D HA -0.039 4.601 4.640 -0.001 0.000 0.204 126 D C 1.711 178.097 176.300 0.142 0.000 0.976 126 D CA 1.415 55.503 54.000 0.147 0.000 0.853 126 D CB -0.019 40.854 40.800 0.121 0.000 0.939 126 D HN 0.606 nan 8.370 nan 0.000 0.481 127 V N -2.924 117.101 119.914 0.185 0.000 3.380 127 V HA 0.355 4.475 4.120 -0.001 0.000 0.307 127 V C 0.391 176.607 176.094 0.204 0.000 1.434 127 V CA 0.225 62.635 62.300 0.183 0.000 1.075 127 V CB 0.076 32.016 31.823 0.196 0.000 0.954 127 V HN 0.065 nan 8.190 nan 0.000 0.444 128 T N -3.706 110.966 114.554 0.197 0.000 2.812 128 T HA 0.621 4.970 4.350 -0.001 0.000 0.294 128 T C -2.878 171.881 174.700 0.098 0.000 1.159 128 T CA -1.186 61.016 62.100 0.170 0.000 1.008 128 T CB 1.665 70.636 68.868 0.172 0.000 1.289 128 T HN -0.019 nan 8.240 nan 0.000 0.514 129 P HA 0.297 nan 4.420 nan 0.000 0.249 129 P C 0.073 177.325 177.300 -0.080 0.000 1.229 129 P CA -0.146 62.961 63.100 0.012 0.000 0.788 129 P CB -0.179 31.541 31.700 0.034 0.000 1.072 130 L N 0.497 121.629 121.223 -0.150 0.000 2.426 130 L HA 0.145 4.485 4.340 -0.001 0.000 0.271 130 L C 0.749 177.372 176.870 -0.413 0.000 1.169 130 L CA 0.288 54.899 54.840 -0.381 0.000 0.836 130 L CB 0.046 41.803 42.059 -0.502 0.000 1.112 130 L HN -0.008 nan 8.230 nan 0.000 0.465 131 N N 2.311 120.637 118.700 -0.624 0.000 2.240 131 N HA 0.571 5.311 4.740 -0.001 0.000 0.302 131 N C -1.305 173.707 175.510 -0.828 0.000 1.106 131 N CA -0.435 52.327 53.050 -0.481 0.000 0.778 131 N CB 2.316 40.657 38.487 -0.244 0.000 1.431 131 N HN 0.220 nan 8.380 nan 0.000 0.479 132 F N -0.011 119.847 119.950 -0.153 0.000 2.529 132 F HA 0.396 4.923 4.527 -0.001 0.000 0.320 132 F C 0.355 176.079 175.800 -0.127 0.000 1.118 132 F CA -0.489 57.360 58.000 -0.253 0.000 0.915 132 F CB 2.202 40.890 39.000 -0.519 0.000 1.161 132 F HN 0.074 nan 8.300 nan 0.000 0.445 133 T N 2.769 117.302 114.554 -0.035 0.000 2.824 133 T HA 0.399 4.749 4.350 -0.001 0.000 0.282 133 T C -0.560 173.868 174.700 -0.454 0.000 0.993 133 T CA -0.738 61.276 62.100 -0.144 0.000 0.967 133 T CB 1.559 70.344 68.868 -0.139 0.000 0.960 133 T HN 0.528 nan 8.240 nan 0.000 0.441 134 R N 3.306 123.435 120.500 -0.619 0.000 2.308 134 R HA 0.558 4.898 4.340 -0.001 0.000 0.305 134 R C -0.851 175.182 176.300 -0.444 0.000 1.053 134 R CA -0.419 55.107 56.100 -0.958 0.000 0.957 134 R CB 0.318 30.092 30.300 -0.877 0.000 1.022 134 R HN 0.545 nan 8.270 nan 0.000 0.461 135 L N 3.803 124.781 121.223 -0.409 0.000 2.331 135 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 135 L C 0.857 177.611 176.870 -0.194 0.000 1.022 135 L CA -0.862 53.877 54.840 -0.169 0.000 0.812 135 L CB 1.963 43.947 42.059 -0.125 0.000 1.257 135 L HN 0.757 nan 8.230 nan 0.000 0.435 136 H N -0.313 118.721 119.070 -0.060 0.000 2.586 136 H HA 0.242 4.798 4.556 -0.001 0.000 0.273 136 H C -0.718 174.612 175.328 0.003 0.000 0.997 136 H CA 0.069 56.111 56.048 -0.011 0.000 1.177 136 H CB 1.151 30.917 29.762 0.006 0.000 1.471 136 H HN 0.568 nan 8.280 nan 0.000 0.538 137 D N -1.435 119.013 120.400 0.079 0.000 2.671 137 D HA 0.379 5.019 4.640 -0.001 0.000 0.273 137 D C 0.292 176.601 176.300 0.016 0.000 1.264 137 D CA 0.812 54.842 54.000 0.049 0.000 0.788 137 D CB 1.582 42.415 40.800 0.054 0.000 1.324 137 D HN 0.352 nan 8.370 nan 0.000 0.424 138 G N 0.078 108.885 108.800 0.012 0.000 2.645 138 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.239 138 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.239 138 G C -0.749 174.145 174.900 -0.009 0.000 1.331 138 G CA -0.190 44.910 45.100 -0.001 0.000 0.890 138 G HN 0.515 nan 8.290 nan 0.000 0.572 139 I N 1.900 122.461 120.570 -0.016 0.000 2.304 139 I HA 0.594 4.764 4.170 -0.001 0.000 0.291 139 I C 1.139 177.240 176.117 -0.028 0.000 1.018 139 I CA -0.036 61.253 61.300 -0.019 0.000 1.260 139 I CB 0.286 38.274 38.000 -0.020 0.000 1.390 139 I HN 1.031 nan 8.210 nan 0.000 0.475 140 A N 5.541 128.343 122.820 -0.030 0.000 2.269 140 A HA 0.404 4.724 4.320 -0.001 0.000 0.319 140 A C 0.970 178.535 177.584 -0.031 0.000 1.110 140 A CA -0.516 51.490 52.037 -0.053 0.000 0.847 140 A CB 0.668 19.628 19.000 -0.068 0.000 1.161 140 A HN 0.710 nan 8.150 nan 0.000 0.497 141 D N 0.146 120.496 120.400 -0.083 0.000 2.104 141 D HA -0.097 4.543 4.640 -0.001 0.000 0.194 141 D C 0.242 176.557 176.300 0.025 0.000 0.994 141 D CA 1.793 55.742 54.000 -0.086 0.000 0.830 141 D CB -0.039 40.486 40.800 -0.458 0.000 0.959 141 D HN 0.497 nan 8.370 nan 0.000 0.452 142 I N 1.857 122.417 120.570 -0.016 0.000 2.388 142 I HA 0.095 4.265 4.170 -0.001 0.000 0.281 142 I C -0.177 175.995 176.117 0.092 0.000 1.046 142 I CA -0.355 60.991 61.300 0.077 0.000 1.187 142 I CB 1.076 39.099 38.000 0.038 0.000 1.351 142 I HN -0.273 nan 8.210 nan 0.000 0.472 143 M N 7.165 126.834 119.600 0.115 0.000 2.105 143 M HA 0.425 4.904 4.480 -0.001 0.000 0.350 143 M C -0.330 176.060 176.300 0.150 0.000 1.308 143 M CA -0.090 55.277 55.300 0.112 0.000 1.108 143 M CB 0.703 33.368 32.600 0.108 0.000 1.622 143 M HN 0.380 nan 8.290 nan 0.000 0.468 144 I N 3.085 123.712 120.570 0.095 0.000 2.359 144 I HA 0.419 4.589 4.170 -0.001 0.000 0.294 144 I C 0.236 176.381 176.117 0.046 0.000 0.987 144 I CA -0.215 61.117 61.300 0.054 0.000 1.225 144 I CB 1.572 39.477 38.000 -0.157 0.000 1.366 144 I HN 0.738 nan 8.210 nan 0.000 0.466 145 S N 4.807 120.548 115.700 0.068 0.000 2.607 145 S HA 0.692 5.161 4.470 -0.001 0.000 0.273 145 S C -1.090 173.471 174.600 -0.066 0.000 1.148 145 S CA -0.859 57.369 58.200 0.047 0.000 0.833 145 S CB 1.626 64.864 63.200 0.063 0.000 1.130 145 S HN 0.287 nan 8.310 nan 0.000 0.470 146 F N 0.401 120.419 119.950 0.112 0.000 2.482 146 F HA 0.824 5.350 4.527 -0.001 0.000 0.331 146 F C 0.935 176.799 175.800 0.105 0.000 1.115 146 F CA 0.060 58.136 58.000 0.126 0.000 0.955 146 F CB 2.378 41.428 39.000 0.083 0.000 1.136 146 F HN 1.116 nan 8.300 nan 0.000 0.452 147 G N 2.311 111.271 108.800 0.267 0.000 2.649 147 G HA2 0.715 4.675 3.960 -0.001 0.000 0.290 147 G HA3 0.715 4.675 3.960 -0.001 0.000 0.290 147 G C -1.805 173.258 174.900 0.272 0.000 1.426 147 G CA -0.858 44.373 45.100 0.217 0.000 0.794 147 G HN 0.761 nan 8.290 nan 0.000 0.483 148 I N -3.096 117.652 120.570 0.297 0.000 2.892 148 I HA 0.714 4.883 4.170 -0.001 0.000 0.306 148 I C 0.452 176.800 176.117 0.385 0.000 1.078 148 I CA -1.085 60.414 61.300 0.332 0.000 1.032 148 I CB 2.334 40.458 38.000 0.206 0.000 1.229 148 I HN 0.587 nan 8.210 nan 0.000 0.435 149 K N 1.499 122.133 120.400 0.391 0.000 1.888 149 K HA -0.218 4.102 4.320 -0.001 0.000 0.114 149 K C -0.171 176.606 176.600 0.295 0.000 1.252 149 K CA 1.451 57.910 56.287 0.286 0.000 0.446 149 K CB -1.314 31.292 32.500 0.177 0.000 0.566 149 K HN 0.826 nan 8.250 nan 0.000 0.937 150 E N 2.987 123.282 120.200 0.159 0.000 2.324 150 E HA 0.029 4.379 4.350 -0.001 0.000 0.271 150 E C 0.903 177.573 176.600 0.115 0.000 1.028 150 E CA 0.327 56.757 56.400 0.050 0.000 0.890 150 E CB 0.114 29.812 29.700 -0.004 0.000 1.004 150 E HN 0.645 nan 8.360 nan 0.000 0.431 151 H N 1.089 120.164 119.070 0.007 0.000 3.124 151 H HA 0.288 4.844 4.556 -0.001 0.000 0.250 151 H C 0.625 175.957 175.328 0.006 0.000 1.184 151 H CA 0.076 56.142 56.048 0.030 0.000 1.013 151 H CB 0.463 30.270 29.762 0.075 0.000 1.891 151 H HN 0.662 nan 8.280 nan 0.000 0.687 152 G N 1.528 110.187 108.800 -0.236 0.000 2.181 152 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.152 152 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.152 152 G C -0.824 173.945 174.900 -0.219 0.000 1.026 152 G CA 0.024 45.034 45.100 -0.150 0.000 0.699 152 G HN 0.807 nan 8.290 nan 0.000 0.497 153 D N -2.083 118.080 120.400 -0.394 0.000 2.851 153 D HA 0.478 5.118 4.640 -0.001 0.000 0.339 153 D C 0.243 176.197 176.300 -0.575 0.000 1.347 153 D CA -1.086 52.652 54.000 -0.438 0.000 0.888 153 D CB -0.170 40.629 40.800 -0.001 0.000 1.431 153 D HN -0.054 nan 8.370 nan 0.000 0.509 154 F N -1.139 118.543 119.950 -0.447 0.000 2.731 154 F HA 0.249 4.776 4.527 -0.001 0.000 0.304 154 F C 0.022 175.188 175.800 -1.057 0.000 1.133 154 F CA -0.189 57.371 58.000 -0.733 0.000 1.380 154 F CB 0.100 38.618 39.000 -0.803 0.000 1.079 154 F HN 0.134 nan 8.300 nan 0.000 0.550 155 Y N 0.701 120.836 120.300 -0.274 0.000 2.495 155 Y HA 0.280 4.829 4.550 -0.001 0.000 0.362 155 Y C -2.389 173.223 175.900 -0.481 0.000 0.956 155 Y CA -3.194 54.623 58.100 -0.472 0.000 1.127 155 Y CB -0.498 37.378 38.460 -0.972 0.000 1.173 155 Y HN -0.136 nan 8.280 nan 0.000 0.639 156 P HA -0.025 nan 4.420 nan 0.000 0.269 156 P C -0.219 177.050 177.300 -0.052 0.000 1.209 156 P CA 0.236 63.255 63.100 -0.136 0.000 0.776 156 P CB 1.005 32.670 31.700 -0.059 0.000 0.876 157 F N 1.510 121.614 119.950 0.256 0.000 2.352 157 F HA 0.178 4.705 4.527 -0.000 0.000 0.304 157 F C 1.585 177.444 175.800 0.098 0.000 1.215 157 F CA 0.256 58.350 58.000 0.157 0.000 1.121 157 F CB 0.048 39.133 39.000 0.141 0.000 1.329 157 F HN 0.329 nan 8.300 nan 0.000 0.528 158 D N -1.505 119.079 120.400 0.306 0.000 2.636 158 D HA 0.358 4.997 4.640 -0.001 0.000 0.270 158 D C 0.567 176.928 176.300 0.102 0.000 1.430 158 D CA 0.305 54.400 54.000 0.158 0.000 0.796 158 D CB 0.002 40.874 40.800 0.121 0.000 1.117 158 D HN 0.797 nan 8.370 nan 0.000 0.480 159 G N 1.037 109.899 108.800 0.103 0.000 2.693 159 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.226 159 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.226 159 G C -2.663 172.236 174.900 -0.002 0.000 1.354 159 G CA -0.745 44.383 45.100 0.048 0.000 0.873 159 G HN 0.243 nan 8.290 nan 0.000 0.562 160 P HA 0.385 nan 4.420 nan 0.000 0.266 160 P C 0.740 178.019 177.300 -0.035 0.000 1.195 160 P CA 1.252 64.325 63.100 -0.044 0.000 0.768 160 P CB 0.737 32.422 31.700 -0.026 0.000 0.838 161 S N 0.933 116.598 115.700 -0.060 0.000 3.251 161 S HA -0.103 4.367 4.470 -0.001 0.000 0.633 161 S C 1.098 175.639 174.600 -0.099 0.000 2.788 161 S CA 1.279 59.439 58.200 -0.067 0.000 3.086 161 S CB -1.864 61.372 63.200 0.061 0.000 0.327 161 S HN 1.136 nan 8.310 nan 0.000 1.718 162 G N 0.844 109.612 108.800 -0.054 0.000 2.596 162 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.304 162 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.304 162 G C 0.064 174.929 174.900 -0.057 0.000 1.189 162 G CA 0.420 45.502 45.100 -0.030 0.000 0.986 162 G HN 1.467 nan 8.290 nan 0.000 0.548 163 L N 1.975 123.204 121.223 0.010 0.000 2.433 163 L HA 0.387 4.726 4.340 -0.001 0.000 0.275 163 L C 1.513 178.369 176.870 -0.022 0.000 1.128 163 L CA -0.256 54.625 54.840 0.068 0.000 0.875 163 L CB 0.421 42.620 42.059 0.233 0.000 1.171 163 L HN 0.545 nan 8.230 nan 0.000 0.463 164 L N 5.474 126.633 121.223 -0.107 0.000 2.354 164 L HA 0.388 4.727 4.340 -0.001 0.000 0.212 164 L C 0.602 177.421 176.870 -0.085 0.000 1.091 164 L CA 0.292 55.001 54.840 -0.219 0.000 0.828 164 L CB -0.115 41.748 42.059 -0.325 0.000 0.973 164 L HN 0.761 nan 8.230 nan 0.000 0.461 165 A N -0.764 122.066 122.820 0.017 0.000 2.489 165 A HA 0.559 4.879 4.320 -0.001 0.000 0.293 165 A C -1.681 176.004 177.584 0.168 0.000 1.004 165 A CA -0.585 51.438 52.037 -0.025 0.000 0.626 165 A CB 0.711 19.433 19.000 -0.463 0.000 1.345 165 A HN 0.399 nan 8.150 nan 0.000 0.447 166 H N -1.345 117.673 119.070 -0.087 0.000 3.017 166 H HA 0.938 5.494 4.556 -0.001 0.000 0.346 166 H C -0.827 174.238 175.328 -0.437 0.000 1.286 166 H CA -0.370 55.520 56.048 -0.262 0.000 1.120 166 H CB 1.442 30.997 29.762 -0.346 0.000 1.860 166 H HN 1.960 nan 8.280 nan 0.000 0.542 167 A N 1.429 123.903 122.820 -0.576 0.000 2.572 167 A HA 0.607 4.926 4.320 -0.001 0.000 0.295 167 A C -1.795 175.488 177.584 -0.500 0.000 1.072 167 A CA -0.834 50.885 52.037 -0.530 0.000 0.691 167 A CB 1.065 19.957 19.000 -0.179 0.000 1.291 167 A HN 0.455 nan 8.150 nan 0.000 0.404 168 F N 1.257 121.103 119.950 -0.173 0.000 2.379 168 F HA 0.520 5.046 4.527 -0.001 0.000 0.332 168 F C -1.894 173.868 175.800 -0.064 0.000 1.096 168 F CA -1.856 56.076 58.000 -0.114 0.000 1.105 168 F CB 1.090 40.068 39.000 -0.037 0.000 1.189 168 F HN 0.284 nan 8.300 nan 0.000 0.515 169 P HA 0.079 nan 4.420 nan 0.000 0.271 169 P C -2.584 174.669 177.300 -0.078 0.000 1.233 169 P CA -0.994 62.100 63.100 -0.010 0.000 0.789 169 P CB -0.153 31.510 31.700 -0.061 0.000 0.951 170 P HA 0.230 nan 4.420 nan 0.000 0.264 170 P C 0.190 177.086 177.300 -0.672 0.000 1.183 170 P CA 1.120 63.732 63.100 -0.813 0.000 0.763 170 P CB 0.079 31.119 31.700 -1.100 0.000 0.807 171 G N 2.630 110.949 108.800 -0.801 0.000 2.321 171 G HA2 0.326 4.285 3.960 -0.001 0.000 0.298 171 G HA3 0.326 4.285 3.960 -0.001 0.000 0.298 171 G C -3.349 171.445 174.900 -0.176 0.000 1.385 171 G CA -0.838 44.028 45.100 -0.390 0.000 0.856 171 G HN 0.298 nan 8.290 nan 0.000 0.584 172 P HA 0.233 nan 4.420 nan 0.000 0.274 172 P C 0.525 177.820 177.300 -0.009 0.000 1.256 172 P CA 0.114 63.225 63.100 0.018 0.000 0.795 172 P CB 0.716 32.422 31.700 0.011 0.000 1.038 173 N N -0.551 118.131 118.700 -0.029 0.000 1.424 173 N HA -0.304 4.435 4.740 -0.001 0.000 0.147 173 N C 1.306 176.700 175.510 -0.194 0.000 0.709 173 N CA 1.907 54.866 53.050 -0.152 0.000 1.052 173 N CB -1.976 36.396 38.487 -0.191 0.000 1.281 173 N HN 0.489 nan 8.380 nan 0.000 0.478 174 Y N 1.966 122.151 120.300 -0.191 0.000 2.333 174 Y HA 0.063 4.613 4.550 -0.001 0.000 0.290 174 Y C 2.076 177.803 175.900 -0.287 0.000 1.144 174 Y CA 1.116 58.971 58.100 -0.407 0.000 1.228 174 Y CB -0.719 37.197 38.460 -0.907 0.000 0.985 174 Y HN 0.494 nan 8.280 nan 0.000 0.542 175 G N -0.293 108.508 108.800 0.002 0.000 2.224 175 G HA2 0.277 4.236 3.960 -0.001 0.000 0.239 175 G HA3 0.277 4.236 3.960 -0.001 0.000 0.239 175 G C 1.220 176.274 174.900 0.258 0.000 1.240 175 G CA 0.446 45.591 45.100 0.075 0.000 0.896 175 G HN 0.728 nan 8.290 nan 0.000 0.496 176 G N 2.291 111.292 108.800 0.336 0.000 2.267 176 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.257 176 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.257 176 G C 0.349 175.453 174.900 0.340 0.000 0.998 176 G CA 0.495 45.891 45.100 0.493 0.000 0.620 176 G HN 0.834 nan 8.290 nan 0.000 0.529 177 D N 1.248 121.837 120.400 0.316 0.000 2.423 177 D HA 0.559 5.199 4.640 -0.001 0.000 0.238 177 D C 0.517 176.870 176.300 0.087 0.000 1.142 177 D CA 1.227 55.373 54.000 0.243 0.000 0.884 177 D CB 1.238 42.212 40.800 0.290 0.000 1.199 177 D HN 0.951 nan 8.370 nan 0.000 0.438 178 A N 2.516 125.352 122.820 0.026 0.000 2.335 178 A HA 0.479 4.798 4.320 -0.001 0.000 0.304 178 A C -1.057 176.447 177.584 -0.133 0.000 1.118 178 A CA -0.669 51.253 52.037 -0.192 0.000 0.757 178 A CB 0.679 19.677 19.000 -0.004 0.000 1.188 178 A HN 0.675 nan 8.150 nan 0.000 0.460 179 H N 1.020 119.810 119.070 -0.467 0.000 2.466 179 H HA 0.564 5.119 4.556 -0.001 0.000 0.338 179 H C -1.479 173.630 175.328 -0.365 0.000 1.091 179 H CA -0.488 55.415 56.048 -0.241 0.000 1.207 179 H CB 1.725 31.456 29.762 -0.052 0.000 1.466 179 H HN 0.574 nan 8.280 nan 0.000 0.493 180 F N 0.966 120.816 119.950 -0.167 0.000 2.469 180 F HA 0.099 4.626 4.527 -0.000 0.000 0.332 180 F C 0.416 176.024 175.800 -0.320 0.000 1.103 180 F CA -0.983 56.816 58.000 -0.335 0.000 0.979 180 F CB 1.282 39.780 39.000 -0.836 0.000 1.137 180 F HN 0.518 nan 8.300 nan 0.000 0.463 181 D N 2.314 122.424 120.400 -0.483 0.000 2.338 181 D HA -0.011 4.629 4.640 -0.001 0.000 0.255 181 D C 0.497 176.904 176.300 0.178 0.000 1.237 181 D CA 0.333 53.892 54.000 -0.734 0.000 0.883 181 D CB 0.506 40.669 40.800 -1.062 0.000 1.087 181 D HN 0.450 nan 8.370 nan 0.000 0.485 182 D N 2.450 123.004 120.400 0.257 0.000 2.336 182 D HA -0.066 4.574 4.640 -0.001 0.000 0.229 182 D C 0.328 176.720 176.300 0.152 0.000 1.061 182 D CA 0.142 54.367 54.000 0.375 0.000 0.875 182 D CB 0.389 41.387 40.800 0.330 0.000 0.904 182 D HN 0.429 nan 8.370 nan 0.000 0.525 183 D N 0.352 120.780 120.400 0.047 0.000 2.349 183 D HA -0.029 4.610 4.640 -0.001 0.000 0.224 183 D C 0.401 176.627 176.300 -0.123 0.000 1.029 183 D CA 0.410 54.400 54.000 -0.017 0.000 0.879 183 D CB 0.423 41.226 40.800 0.005 0.000 0.906 183 D HN 0.222 nan 8.370 nan 0.000 0.528 184 E N 0.158 120.201 120.200 -0.262 0.000 2.349 184 E HA 0.187 4.537 4.350 -0.001 0.000 0.262 184 E C 0.025 176.287 176.600 -0.564 0.000 1.088 184 E CA -0.066 56.007 56.400 -0.546 0.000 0.899 184 E CB 0.689 29.669 29.700 -1.201 0.000 1.044 184 E HN -0.183 nan 8.360 nan 0.000 0.420 185 T N 2.214 116.504 114.554 -0.441 0.000 2.747 185 T HA 0.210 4.560 4.350 -0.001 0.000 0.301 185 T C -0.407 174.092 174.700 -0.335 0.000 0.952 185 T CA -0.371 61.551 62.100 -0.296 0.000 0.983 185 T CB -0.217 68.541 68.868 -0.183 0.000 0.930 185 T HN 0.194 nan 8.240 nan 0.000 0.494 186 W N 2.986 124.294 121.300 0.013 0.000 2.316 186 W HA 0.477 5.137 4.660 -0.001 0.000 0.311 186 W C 0.951 177.452 176.519 -0.030 0.000 1.217 186 W CA -0.692 56.659 57.345 0.011 0.000 1.199 186 W CB 0.934 30.400 29.460 0.011 0.000 1.202 186 W HN 0.578 nan 8.180 nan 0.000 0.528 187 T N -1.755 112.938 114.554 0.232 0.000 2.865 187 T HA 0.396 4.746 4.350 -0.001 0.000 0.294 187 T C 0.312 175.064 174.700 0.088 0.000 1.119 187 T CA -0.763 61.395 62.100 0.096 0.000 1.007 187 T CB 1.457 70.332 68.868 0.012 0.000 1.225 187 T HN 0.321 nan 8.240 nan 0.000 0.515 188 S N -0.270 115.451 115.700 0.034 0.000 2.583 188 S HA 0.430 4.900 4.470 -0.001 0.000 0.239 188 S C 0.753 175.354 174.600 0.001 0.000 0.966 188 S CA -0.015 58.198 58.200 0.021 0.000 0.973 188 S CB -0.831 62.366 63.200 -0.005 0.000 0.794 188 S HN 1.120 nan 8.310 nan 0.000 0.463 189 S N 1.208 116.896 115.700 -0.019 0.000 2.998 189 S HA 0.566 5.036 4.470 -0.001 0.000 0.307 189 S C 0.936 175.441 174.600 -0.159 0.000 1.063 189 S CA 0.124 58.288 58.200 -0.060 0.000 0.895 189 S CB 0.635 63.804 63.200 -0.051 0.000 1.362 189 S HN 0.414 nan 8.310 nan 0.000 0.657 190 S N -0.677 114.902 115.700 -0.202 0.000 2.524 190 S HA 0.240 4.709 4.470 -0.001 0.000 0.216 190 S C 0.592 175.039 174.600 -0.255 0.000 0.987 190 S CA -0.240 57.725 58.200 -0.393 0.000 0.909 190 S CB -0.468 62.618 63.200 -0.190 0.000 0.781 190 S HN 0.645 nan 8.310 nan 0.000 0.521 191 K N 1.144 121.445 120.400 -0.165 0.000 2.138 191 K HA 0.443 4.762 4.320 -0.001 0.000 0.251 191 K C 1.339 177.811 176.600 -0.212 0.000 1.015 191 K CA 0.566 56.760 56.287 -0.156 0.000 0.917 191 K CB 0.294 32.729 32.500 -0.109 0.000 1.021 191 K HN 0.284 nan 8.250 nan 0.000 0.485 192 G N 1.155 109.785 108.800 -0.283 0.000 2.652 192 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.318 192 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.318 192 G C -0.802 173.677 174.900 -0.700 0.000 1.295 192 G CA 0.528 45.368 45.100 -0.432 0.000 0.999 192 G HN 0.631 nan 8.290 nan 0.000 0.548 193 Y N 0.709 120.788 120.300 -0.368 0.000 2.341 193 Y HA 0.492 5.042 4.550 -0.001 0.000 0.338 193 Y C 0.522 176.424 175.900 0.003 0.000 0.965 193 Y CA -0.419 57.422 58.100 -0.432 0.000 1.108 193 Y CB 1.641 39.634 38.460 -0.778 0.000 1.180 193 Y HN 0.667 nan 8.280 nan 0.000 0.458 194 N N 3.058 121.940 118.700 0.302 0.000 2.431 194 N HA 0.008 4.748 4.740 -0.001 0.000 0.265 194 N C 0.822 176.590 175.510 0.429 0.000 1.184 194 N CA -0.117 53.129 53.050 0.327 0.000 0.943 194 N CB 0.644 39.297 38.487 0.277 0.000 1.080 194 N HN 0.739 nan 8.380 nan 0.000 0.477 195 L N 5.777 127.217 121.223 0.362 0.000 2.012 195 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 195 L C 1.647 178.521 176.870 0.008 0.000 1.073 195 L CA 1.739 56.650 54.840 0.118 0.000 0.748 195 L CB -0.976 40.978 42.059 -0.175 0.000 0.891 195 L HN 0.783 nan 8.230 nan 0.000 0.431 196 F N -0.698 119.211 119.950 -0.068 0.000 2.091 196 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 196 F C 2.127 177.880 175.800 -0.078 0.000 1.103 196 F CA 2.046 59.981 58.000 -0.108 0.000 1.228 196 F CB -0.465 38.466 39.000 -0.115 0.000 0.984 196 F HN 0.195 nan 8.300 nan 0.000 0.477 197 L N 0.467 121.504 121.223 -0.310 0.000 2.017 197 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 197 L C 2.292 179.097 176.870 -0.107 0.000 1.073 197 L CA 1.738 56.378 54.840 -0.333 0.000 0.745 197 L CB -1.045 41.107 42.059 0.154 0.000 0.894 197 L HN 0.137 nan 8.230 nan 0.000 0.432 198 V N 0.081 120.092 119.914 0.161 0.000 2.343 198 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 198 V C 2.803 178.926 176.094 0.048 0.000 1.051 198 V CA 1.565 63.994 62.300 0.215 0.000 1.036 198 V CB -1.471 30.610 31.823 0.430 0.000 0.654 198 V HN 0.595 nan 8.190 nan 0.000 0.451 199 A N 0.130 122.900 122.820 -0.083 0.000 1.902 199 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 199 A C 2.457 179.546 177.584 -0.824 0.000 1.181 199 A CA 2.169 53.913 52.037 -0.488 0.000 0.623 199 A CB -0.833 17.903 19.000 -0.440 0.000 0.818 199 A HN 0.578 nan 8.150 nan 0.000 0.443 200 A N -0.751 121.737 122.820 -0.554 0.000 1.883 200 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 200 A C 2.018 179.648 177.584 0.076 0.000 1.186 200 A CA 2.221 54.057 52.037 -0.336 0.000 0.624 200 A CB -1.017 17.547 19.000 -0.727 0.000 0.822 200 A HN 0.833 nan 8.150 nan 0.000 0.444 201 H N -0.458 118.565 119.070 -0.077 0.000 2.290 201 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 201 H C 2.023 177.279 175.328 -0.120 0.000 1.087 201 H CA 1.958 58.009 56.048 0.004 0.000 1.291 201 H CB 0.053 29.832 29.762 0.028 0.000 1.369 201 H HN 0.386 nan 8.280 nan 0.000 0.492 202 E N 0.392 120.577 120.200 -0.025 0.000 2.077 202 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 202 E C 2.322 178.879 176.600 -0.073 0.000 0.989 202 E CA 1.139 57.479 56.400 -0.099 0.000 0.800 202 E CB -0.558 28.929 29.700 -0.356 0.000 0.746 202 E HN 0.633 nan 8.360 nan 0.000 0.452 203 F N 0.662 120.538 119.950 -0.124 0.000 2.269 203 F HA -0.080 4.447 4.527 -0.001 0.000 0.301 203 F C 2.439 178.017 175.800 -0.370 0.000 1.082 203 F CA 0.253 58.125 58.000 -0.213 0.000 1.360 203 F CB -0.379 38.392 39.000 -0.380 0.000 1.041 203 F HN 0.126 nan 8.300 nan 0.000 0.512 204 G N 0.155 108.800 108.800 -0.259 0.000 2.476 204 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 204 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 204 G C 1.350 175.999 174.900 -0.419 0.000 1.164 204 G CA 1.012 45.701 45.100 -0.685 0.000 0.768 204 G HN 0.321 nan 8.290 nan 0.000 0.560 205 H N 0.811 119.746 119.070 -0.226 0.000 2.321 205 H HA -0.020 4.536 4.556 -0.001 0.000 0.300 205 H C 3.062 178.348 175.328 -0.071 0.000 1.087 205 H CA 1.425 57.364 56.048 -0.182 0.000 1.319 205 H CB -0.655 28.983 29.762 -0.208 0.000 1.379 205 H HN 0.281 nan 8.280 nan 0.000 0.501 206 S N 0.465 116.253 115.700 0.147 0.000 2.420 206 S HA -0.092 4.378 4.470 -0.001 0.000 0.237 206 S C 2.189 177.021 174.600 0.386 0.000 1.023 206 S CA 0.834 59.192 58.200 0.263 0.000 0.991 206 S CB -0.144 63.240 63.200 0.307 0.000 0.792 206 S HN 0.291 nan 8.310 nan 0.000 0.488 207 L N -0.479 120.871 121.223 0.212 0.000 2.585 207 L HA 0.308 4.648 4.340 -0.001 0.000 0.226 207 L C 1.601 178.612 176.870 0.235 0.000 1.113 207 L CA 0.448 55.480 54.840 0.321 0.000 0.876 207 L CB 0.159 42.256 42.059 0.063 0.000 1.072 207 L HN 0.487 nan 8.230 nan 0.000 0.468 208 G N 0.065 108.898 108.800 0.055 0.000 2.198 208 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.156 208 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.156 208 G C -0.018 174.853 174.900 -0.048 0.000 1.012 208 G CA -0.678 44.414 45.100 -0.014 0.000 0.692 208 G HN 0.075 nan 8.290 nan 0.000 0.492 209 L N 1.369 122.542 121.223 -0.084 0.000 2.292 209 L HA 0.545 4.885 4.340 -0.001 0.000 0.284 209 L C 0.348 177.201 176.870 -0.028 0.000 1.065 209 L CA -0.804 53.981 54.840 -0.092 0.000 0.806 209 L CB 1.129 43.084 42.059 -0.174 0.000 1.175 209 L HN 0.069 nan 8.230 nan 0.000 0.431 210 D N 0.294 120.683 120.400 -0.019 0.000 2.506 210 D HA 0.191 4.831 4.640 -0.001 0.000 0.272 210 D C -0.255 176.055 176.300 0.016 0.000 1.214 210 D CA -0.429 53.557 54.000 -0.023 0.000 1.067 210 D CB 0.624 41.395 40.800 -0.049 0.000 1.117 210 D HN 0.383 nan 8.370 nan 0.000 0.578 211 H N -0.514 118.627 119.070 0.119 0.000 2.732 211 H HA 0.208 4.763 4.556 -0.001 0.000 0.351 211 H C 0.262 175.636 175.328 0.077 0.000 1.090 211 H CA -0.114 55.991 56.048 0.094 0.000 1.431 211 H CB 0.825 30.625 29.762 0.064 0.000 1.447 211 H HN 0.019 nan 8.280 nan 0.000 0.582 212 S N 1.319 117.176 115.700 0.262 0.000 2.617 212 S HA 0.087 4.557 4.470 -0.001 0.000 0.269 212 S C 0.923 175.691 174.600 0.280 0.000 1.292 212 S CA -0.733 57.607 58.200 0.233 0.000 1.010 212 S CB 0.729 64.075 63.200 0.244 0.000 0.944 212 S HN 0.700 nan 8.310 nan 0.000 0.536 213 K N 0.855 121.403 120.400 0.246 0.000 2.374 213 K HA 0.139 4.458 4.320 -0.001 0.000 0.196 213 K C -0.384 176.400 176.600 0.305 0.000 1.023 213 K CA -0.052 56.405 56.287 0.284 0.000 1.103 213 K CB 0.213 32.813 32.500 0.167 0.000 0.848 213 K HN 0.498 nan 8.250 nan 0.000 0.528 214 D N 1.370 121.914 120.400 0.240 0.000 2.339 214 D HA 0.076 4.715 4.640 -0.001 0.000 0.241 214 D C -1.989 174.216 176.300 -0.158 0.000 1.183 214 D CA -2.441 51.594 54.000 0.058 0.000 0.859 214 D CB 1.620 42.451 40.800 0.052 0.000 1.067 214 D HN -0.150 nan 8.370 nan 0.000 0.484 215 P HA -0.029 nan 4.420 nan 0.000 0.221 215 P C 1.098 178.007 177.300 -0.652 0.000 1.145 215 P CA 0.813 63.129 63.100 -1.307 0.000 0.795 215 P CB 0.310 31.535 31.700 -0.792 0.000 0.775 216 G N -1.237 107.381 108.800 -0.303 0.000 2.880 216 G HA2 0.238 4.198 3.960 -0.001 0.000 0.209 216 G HA3 0.238 4.198 3.960 -0.001 0.000 0.209 216 G C 0.538 175.399 174.900 -0.065 0.000 1.157 216 G CA 0.251 45.254 45.100 -0.162 0.000 0.779 216 G HN 0.401 nan 8.290 nan 0.000 0.539 217 A N 0.028 122.851 122.820 0.006 0.000 2.340 217 A HA 0.535 4.854 4.320 -0.001 0.000 0.268 217 A C 1.333 179.025 177.584 0.180 0.000 1.100 217 A CA -0.537 51.563 52.037 0.104 0.000 0.803 217 A CB 0.760 19.857 19.000 0.161 0.000 1.043 217 A HN 0.307 nan 8.150 nan 0.000 0.488 218 L N 1.676 123.008 121.223 0.182 0.000 2.079 218 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 218 L C 1.713 178.810 176.870 0.378 0.000 1.081 218 L CA 1.973 56.968 54.840 0.258 0.000 0.752 218 L CB -0.365 41.843 42.059 0.248 0.000 0.896 218 L HN 0.661 nan 8.230 nan 0.000 0.433 219 M N -1.050 118.726 119.600 0.294 0.000 2.618 219 M HA 0.067 4.547 4.480 -0.001 0.000 0.240 219 M C 0.283 176.817 176.300 0.391 0.000 1.123 219 M CA -0.424 55.004 55.300 0.212 0.000 1.060 219 M CB -1.405 31.243 32.600 0.081 0.000 1.535 219 M HN 0.114 nan 8.290 nan 0.000 0.507 220 F N 2.886 122.969 119.950 0.221 0.000 2.602 220 F HA 0.078 4.604 4.527 -0.001 0.000 0.367 220 F C -1.391 174.462 175.800 0.089 0.000 1.126 220 F CA -1.377 56.701 58.000 0.129 0.000 1.321 220 F CB 0.528 39.571 39.000 0.071 0.000 1.094 220 F HN 0.005 nan 8.300 nan 0.000 0.594 221 P HA -0.048 nan 4.420 nan 0.000 0.220 221 P C -0.248 176.798 177.300 -0.423 0.000 1.148 221 P CA 1.459 64.058 63.100 -0.835 0.000 0.803 221 P CB 0.115 31.223 31.700 -0.988 0.000 0.782 222 I N -1.392 119.013 120.570 -0.274 0.000 2.354 222 I HA 0.181 4.350 4.170 -0.001 0.000 0.292 222 I C 0.010 176.257 176.117 0.216 0.000 0.989 222 I CA -1.359 59.957 61.300 0.026 0.000 1.188 222 I CB 0.963 39.028 38.000 0.109 0.000 1.342 222 I HN -0.172 nan 8.210 nan 0.000 0.457 223 Y N 5.991 126.329 120.300 0.064 0.000 2.677 223 Y HA 0.073 4.622 4.550 -0.001 0.000 0.335 223 Y C -0.089 175.926 175.900 0.192 0.000 1.162 223 Y CA 0.517 58.700 58.100 0.138 0.000 1.483 223 Y CB 0.383 38.952 38.460 0.181 0.000 1.209 223 Y HN 0.505 nan 8.280 nan 0.000 0.528 224 T N 7.371 121.873 114.554 -0.087 0.000 3.209 224 T HA 0.057 4.407 4.350 -0.001 0.000 0.366 224 T C -1.246 173.363 174.700 -0.152 0.000 1.293 224 T CA -0.451 61.630 62.100 -0.032 0.000 1.417 224 T CB -0.589 68.290 68.868 0.018 0.000 1.013 224 T HN 0.530 nan 8.240 nan 0.000 0.572 225 Y N 3.089 123.195 120.300 -0.322 0.000 2.632 225 Y HA 0.200 4.749 4.550 -0.001 0.000 0.329 225 Y C 1.753 177.608 175.900 -0.076 0.000 1.174 225 Y CA 0.232 58.207 58.100 -0.209 0.000 1.469 225 Y CB 0.863 39.275 38.460 -0.080 0.000 1.242 225 Y HN 0.623 nan 8.280 nan 0.000 0.540 226 T N 1.085 115.238 114.554 -0.669 0.000 3.067 226 T HA 0.218 4.567 4.350 -0.001 0.000 0.257 226 T C 1.504 175.888 174.700 -0.527 0.000 1.105 226 T CA 0.543 62.364 62.100 -0.464 0.000 1.104 226 T CB -0.317 68.356 68.868 -0.324 0.000 0.925 226 T HN 1.350 nan 8.240 nan 0.000 0.498 227 G N 1.277 109.468 108.800 -1.015 0.000 2.195 227 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.246 227 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.246 227 G C 0.046 174.771 174.900 -0.293 0.000 0.984 227 G CA 0.246 45.054 45.100 -0.486 0.000 0.633 227 G HN 0.790 nan 8.290 nan 0.000 0.525 228 K N 0.791 120.987 120.400 -0.340 0.000 2.319 228 K HA 0.490 4.810 4.320 -0.001 0.000 0.265 228 K C 1.678 178.217 176.600 -0.102 0.000 1.000 228 K CA 0.494 56.677 56.287 -0.172 0.000 0.943 228 K CB 0.796 33.205 32.500 -0.152 0.000 0.950 228 K HN 0.098 nan 8.250 nan 0.000 0.485 229 S N 1.811 117.443 115.700 -0.113 0.000 2.362 229 S HA -0.027 4.442 4.470 -0.001 0.000 0.221 229 S C 0.209 174.638 174.600 -0.285 0.000 1.032 229 S CA 0.527 58.591 58.200 -0.227 0.000 0.973 229 S CB 0.013 62.984 63.200 -0.381 0.000 0.849 229 S HN 0.544 nan 8.310 nan 0.000 0.465 230 H N -0.356 118.746 119.070 0.054 0.000 2.469 230 H HA 0.283 4.838 4.556 -0.001 0.000 0.342 230 H C -0.971 174.425 175.328 0.113 0.000 1.115 230 H CA -0.886 55.209 56.048 0.078 0.000 1.204 230 H CB 0.791 30.578 29.762 0.041 0.000 1.492 230 H HN 0.310 nan 8.280 nan 0.000 0.499 231 F N 3.055 123.105 119.950 0.167 0.000 2.529 231 F HA 0.201 4.728 4.527 -0.001 0.000 0.365 231 F C -0.350 175.512 175.800 0.104 0.000 1.102 231 F CA 0.103 58.198 58.000 0.159 0.000 1.271 231 F CB 0.315 39.478 39.000 0.273 0.000 1.120 231 F HN 0.364 nan 8.300 nan 0.000 0.579 232 M N 7.689 126.831 119.600 -0.763 0.000 2.263 232 M HA 0.251 4.730 4.480 -0.001 0.000 0.295 232 M C -1.430 174.287 176.300 -0.971 0.000 1.028 232 M CA -1.177 53.756 55.300 -0.611 0.000 0.921 232 M CB 1.935 34.364 32.600 -0.285 0.000 1.601 232 M HN 0.512 nan 8.290 nan 0.000 0.440 233 L N 6.451 127.318 121.223 -0.593 0.000 2.433 233 L HA 0.349 4.689 4.340 -0.001 0.000 0.275 233 L C -2.246 174.503 176.870 -0.201 0.000 1.128 233 L CA -0.928 53.709 54.840 -0.338 0.000 0.875 233 L CB 0.072 42.079 42.059 -0.087 0.000 1.171 233 L HN 0.353 nan 8.230 nan 0.000 0.463 234 P HA 0.066 nan 4.420 nan 0.000 0.269 234 P C 0.016 177.309 177.300 -0.012 0.000 1.215 234 P CA -0.131 62.921 63.100 -0.081 0.000 0.780 234 P CB 0.621 32.289 31.700 -0.053 0.000 0.898 235 D N 0.812 121.209 120.400 -0.005 0.000 2.182 235 D HA -0.220 4.420 4.640 -0.001 0.000 0.201 235 D C 1.379 177.712 176.300 0.056 0.000 0.986 235 D CA 1.465 55.480 54.000 0.025 0.000 0.847 235 D CB -0.325 40.484 40.800 0.015 0.000 0.942 235 D HN 0.441 nan 8.370 nan 0.000 0.467 236 D N -0.360 120.074 120.400 0.057 0.000 2.123 236 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 236 D C 1.413 177.788 176.300 0.124 0.000 0.992 236 D CA 1.301 55.350 54.000 0.081 0.000 0.833 236 D CB -0.024 40.823 40.800 0.080 0.000 0.954 236 D HN 0.234 nan 8.370 nan 0.000 0.455 237 D N -0.426 120.065 120.400 0.152 0.000 2.149 237 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 237 D C 2.305 178.788 176.300 0.306 0.000 0.972 237 D CA 0.500 54.655 54.000 0.259 0.000 0.835 237 D CB 0.047 41.017 40.800 0.283 0.000 0.966 237 D HN 0.193 nan 8.370 nan 0.000 0.476 238 V N 1.591 121.628 119.914 0.206 0.000 2.295 238 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 238 V C 2.572 178.776 176.094 0.183 0.000 1.049 238 V CA 1.657 64.077 62.300 0.200 0.000 1.024 238 V CB -0.607 31.289 31.823 0.122 0.000 0.648 238 V HN 0.161 nan 8.190 nan 0.000 0.447 239 Q N 0.014 119.895 119.800 0.136 0.000 2.061 239 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 239 Q C 2.418 178.487 176.000 0.115 0.000 0.984 239 Q CA 1.822 57.690 55.803 0.108 0.000 0.846 239 Q CB -0.648 28.139 28.738 0.081 0.000 0.902 239 Q HN 0.730 nan 8.270 nan 0.000 0.421 240 G N 1.029 109.908 108.800 0.131 0.000 2.459 240 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 240 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 240 G C 1.368 176.338 174.900 0.117 0.000 1.183 240 G CA 0.839 46.004 45.100 0.109 0.000 0.776 240 G HN 0.279 nan 8.290 nan 0.000 0.552 241 I N 0.518 121.208 120.570 0.200 0.000 2.353 241 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 241 I C 2.804 179.080 176.117 0.266 0.000 1.119 241 I CA 1.172 62.618 61.300 0.243 0.000 1.417 241 I CB -0.158 38.064 38.000 0.371 0.000 1.078 241 I HN 0.241 nan 8.210 nan 0.000 0.421 242 Q N -0.525 119.406 119.800 0.218 0.000 2.230 242 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 242 Q C 2.286 178.347 176.000 0.101 0.000 0.963 242 Q CA 1.435 57.344 55.803 0.178 0.000 0.866 242 Q CB -0.226 28.603 28.738 0.151 0.000 0.931 242 Q HN 0.669 nan 8.270 nan 0.000 0.452 243 S N 0.302 116.041 115.700 0.066 0.000 2.419 243 S HA -0.115 4.354 4.470 -0.001 0.000 0.235 243 S C 1.773 176.340 174.600 -0.056 0.000 1.019 243 S CA 0.870 59.077 58.200 0.012 0.000 0.982 243 S CB -0.185 63.021 63.200 0.011 0.000 0.789 243 S HN 0.313 nan 8.310 nan 0.000 0.490 244 L N -1.901 119.253 121.223 -0.116 0.000 2.316 244 L HA 0.275 4.614 4.340 -0.001 0.000 0.207 244 L C 1.650 178.210 176.870 -0.518 0.000 1.070 244 L CA 0.716 55.319 54.840 -0.395 0.000 0.820 244 L CB -0.113 41.566 42.059 -0.633 0.000 0.992 244 L HN 0.277 nan 8.230 nan 0.000 0.466 245 Y N -0.592 119.747 120.300 0.065 0.000 2.432 245 Y HA 0.461 5.011 4.550 -0.001 0.000 0.252 245 Y C 1.330 177.270 175.900 0.067 0.000 1.097 245 Y CA 0.006 58.149 58.100 0.071 0.000 1.250 245 Y CB 0.290 38.805 38.460 0.092 0.000 1.245 245 Y HN 0.114 nan 8.280 nan 0.000 0.522 246 G N 1.705 110.612 108.800 0.178 0.000 2.796 246 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.226 246 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.226 246 G C -2.827 172.170 174.900 0.162 0.000 1.381 246 G CA -0.762 44.422 45.100 0.139 0.000 0.867 246 G HN 0.043 nan 8.290 nan 0.000 0.552 247 P HA 0.351 nan 4.420 nan 0.000 0.278 247 P C 1.303 178.666 177.300 0.105 0.000 1.266 247 P CA 0.532 63.703 63.100 0.118 0.000 0.807 247 P CB 0.703 32.458 31.700 0.091 0.000 1.094 248 G N 0.639 109.498 108.800 0.098 0.000 2.440 248 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 248 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 248 G C -0.020 174.915 174.900 0.059 0.000 1.154 248 G CA 1.208 46.354 45.100 0.077 0.000 0.767 248 G HN 0.768 nan 8.290 nan 0.000 0.552 249 D N 0.000 120.434 120.400 0.057 0.000 6.856 249 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 249 D CA 0.000 54.027 54.000 0.046 0.000 0.868 249 D CB 0.000 40.822 40.800 0.037 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683