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_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 0.000 175.866 175.900 -0.056 0.000 1.272 83 Y CA 0.000 58.071 58.100 -0.049 0.000 1.940 83 Y CB 0.000 38.429 38.460 -0.051 0.000 1.050 84 N N 0.701 119.499 118.700 0.162 0.000 2.331 84 N HA 0.587 5.328 4.740 0.002 0.000 0.280 84 N C -1.509 174.019 175.510 0.030 0.000 1.155 84 N CA -0.617 52.465 53.050 0.053 0.000 0.822 84 N CB 3.111 41.573 38.487 -0.042 0.000 1.619 84 N HN 0.823 nan 8.380 nan 0.000 0.476 85 V N -1.630 118.299 119.914 0.025 0.000 2.837 85 V HA 0.616 4.737 4.120 0.002 0.000 0.310 85 V C 0.051 176.111 176.094 -0.056 0.000 1.059 85 V CA -0.801 61.471 62.300 -0.046 0.000 1.004 85 V CB 0.544 32.393 31.823 0.044 0.000 1.045 85 V HN 0.514 nan 8.190 nan 0.000 0.465 86 F N 2.227 122.191 119.950 0.025 0.000 2.538 86 F HA 0.377 4.905 4.527 0.001 0.000 0.371 86 F C -1.281 174.518 175.800 -0.002 0.000 1.087 86 F CA -1.285 56.718 58.000 0.005 0.000 1.250 86 F CB 0.295 39.291 39.000 -0.006 0.000 1.110 86 F HN 0.438 nan 8.300 nan 0.000 0.570 87 P HA -0.059 nan 4.420 nan 0.000 0.269 87 P C 0.432 177.769 177.300 0.061 0.000 1.205 87 P CA 0.065 63.220 63.100 0.092 0.000 0.780 87 P CB 0.573 32.307 31.700 0.057 0.000 0.858 88 R N -0.281 120.234 120.500 0.024 0.000 2.210 88 R HA 0.070 4.411 4.340 0.002 0.000 0.203 88 R C -0.115 176.172 176.300 -0.022 0.000 1.010 88 R CA 0.882 56.987 56.100 0.008 0.000 1.008 88 R CB 0.300 30.602 30.300 0.003 0.000 0.923 88 R HN 0.532 nan 8.270 nan 0.000 0.469 89 T N 0.289 114.816 114.554 -0.044 0.000 2.893 89 T HA 0.326 4.677 4.350 0.002 0.000 0.293 89 T C -0.429 174.211 174.700 -0.100 0.000 1.027 89 T CA -0.710 61.344 62.100 -0.076 0.000 0.988 89 T CB 2.213 71.022 68.868 -0.097 0.000 1.043 89 T HN -0.007 nan 8.240 nan 0.000 0.461 90 L N 3.785 124.935 121.223 -0.122 0.000 2.704 90 L HA 0.227 4.568 4.340 0.002 0.000 0.279 90 L C 0.631 177.384 176.870 -0.196 0.000 1.147 90 L CA 0.340 55.076 54.840 -0.173 0.000 0.994 90 L CB -0.848 41.107 42.059 -0.173 0.000 1.332 90 L HN 0.602 nan 8.230 nan 0.000 0.471 91 K N 1.650 121.933 120.400 -0.196 0.000 2.508 91 K HA 0.446 4.767 4.320 0.002 0.000 0.260 91 K C -1.536 175.031 176.600 -0.055 0.000 0.949 91 K CA -1.050 55.166 56.287 -0.120 0.000 0.834 91 K CB 1.095 33.491 32.500 -0.173 0.000 1.365 91 K HN 0.031 nan 8.250 nan 0.000 0.437 92 W N 1.581 123.055 121.300 0.290 0.000 2.216 92 W HA 0.096 4.759 4.660 0.005 0.000 0.326 92 W C 1.231 177.859 176.519 0.182 0.000 1.319 92 W CA -0.118 57.341 57.345 0.190 0.000 1.213 92 W CB 1.298 30.819 29.460 0.102 0.000 1.171 92 W HN 0.836 nan 8.180 nan 0.000 0.557 93 S N 1.107 117.015 115.700 0.347 0.000 2.575 93 S HA 0.091 4.562 4.470 0.002 0.000 0.215 93 S C 0.116 174.821 174.600 0.175 0.000 0.966 93 S CA -0.295 58.033 58.200 0.213 0.000 0.911 93 S CB -0.406 62.884 63.200 0.149 0.000 0.780 93 S HN 0.508 nan 8.310 nan 0.000 0.514 94 K N -0.623 119.890 120.400 0.187 0.000 2.444 94 K HA 0.549 4.870 4.320 0.002 0.000 0.252 94 K C -0.107 176.475 176.600 -0.030 0.000 0.993 94 K CA -1.093 55.229 56.287 0.057 0.000 0.847 94 K CB 0.963 33.468 32.500 0.007 0.000 1.340 94 K HN -0.159 nan 8.250 nan 0.000 0.446 95 M N 0.312 119.849 119.600 -0.105 0.000 2.461 95 M HA 0.131 4.612 4.480 0.002 0.000 0.255 95 M C -0.415 175.680 176.300 -0.341 0.000 1.137 95 M CA 0.245 55.417 55.300 -0.212 0.000 1.086 95 M CB -0.669 31.853 32.600 -0.131 0.000 1.356 95 M HN 0.538 nan 8.290 nan 0.000 0.487 96 N N 2.126 120.660 118.700 -0.277 0.000 2.437 96 N HA 0.451 5.192 4.740 0.002 0.000 0.243 96 N C -0.885 174.394 175.510 -0.385 0.000 1.041 96 N CA 0.161 53.025 53.050 -0.310 0.000 0.940 96 N CB 0.980 39.350 38.487 -0.195 0.000 1.133 96 N HN 0.207 nan 8.380 nan 0.000 0.506 97 L N 0.896 121.796 121.223 -0.538 0.000 2.342 97 L HA 0.571 4.912 4.340 0.002 0.000 0.271 97 L C 0.676 177.343 176.870 -0.338 0.000 1.008 97 L CA -0.921 53.593 54.840 -0.544 0.000 0.818 97 L CB 1.954 43.553 42.059 -0.767 0.000 1.296 97 L HN 0.382 nan 8.230 nan 0.000 0.427 98 T N -1.507 112.884 114.554 -0.272 0.000 2.925 98 T HA 0.683 5.034 4.350 0.002 0.000 0.285 98 T C -0.808 173.808 174.700 -0.140 0.000 1.021 98 T CA -0.622 61.357 62.100 -0.202 0.000 1.042 98 T CB 1.579 70.329 68.868 -0.197 0.000 1.037 98 T HN 0.481 nan 8.240 nan 0.000 0.481 99 Y N -0.321 119.808 120.300 -0.285 0.000 2.545 99 Y HA 0.812 5.362 4.550 0.000 0.000 0.348 99 Y C -0.628 175.163 175.900 -0.182 0.000 1.002 99 Y CA -1.589 56.353 58.100 -0.264 0.000 1.039 99 Y CB 1.779 39.996 38.460 -0.405 0.000 1.271 99 Y HN 0.966 nan 8.280 nan 0.000 0.467 100 R N 3.804 124.265 120.500 -0.065 0.000 2.575 100 R HA 0.581 4.922 4.340 0.002 0.000 0.293 100 R C -1.822 174.465 176.300 -0.021 0.000 0.983 100 R CA -0.771 55.254 56.100 -0.125 0.000 0.887 100 R CB 1.376 31.616 30.300 -0.101 0.000 1.184 100 R HN 0.979 nan 8.270 nan 0.000 0.445 101 I N 5.858 126.408 120.570 -0.033 0.000 2.329 101 I HA 0.043 4.214 4.170 0.002 0.000 0.295 101 I C 1.351 177.419 176.117 -0.082 0.000 1.109 101 I CA -0.350 60.904 61.300 -0.077 0.000 1.297 101 I CB 1.382 39.316 38.000 -0.110 0.000 1.433 101 I HN 0.538 nan 8.210 nan 0.000 0.509 102 V N 5.901 125.792 119.914 -0.039 0.000 2.307 102 V HA -0.184 3.937 4.120 0.002 0.000 0.245 102 V C 0.749 176.880 176.094 0.061 0.000 1.045 102 V CA 1.658 63.967 62.300 0.015 0.000 1.024 102 V CB -0.849 30.989 31.823 0.024 0.000 0.651 102 V HN 0.971 nan 8.190 nan 0.000 0.449 103 N N -2.384 116.364 118.700 0.080 0.000 3.157 103 N HA 0.413 5.154 4.740 0.002 0.000 0.291 103 N C -1.487 174.100 175.510 0.128 0.000 1.515 103 N CA -0.885 52.271 53.050 0.176 0.000 0.807 103 N CB 1.089 39.703 38.487 0.212 0.000 1.672 103 N HN 0.078 nan 8.380 nan 0.000 0.592 104 Y N -1.545 118.817 120.300 0.102 0.000 2.512 104 Y HA 0.534 5.084 4.550 0.001 0.000 0.348 104 Y C 0.575 176.204 175.900 -0.451 0.000 0.990 104 Y CA -0.836 57.184 58.100 -0.134 0.000 1.033 104 Y CB 2.328 40.752 38.460 -0.059 0.000 1.259 104 Y HN 0.618 nan 8.280 nan 0.000 0.461 105 T N 2.845 116.867 114.554 -0.886 0.000 2.898 105 T HA 0.158 4.509 4.350 0.002 0.000 0.301 105 T C -1.755 172.846 174.700 -0.164 0.000 1.049 105 T CA -1.510 60.213 62.100 -0.627 0.000 1.095 105 T CB 0.678 69.088 68.868 -0.764 0.000 0.976 105 T HN 0.445 nan 8.240 nan 0.000 0.539 106 P HA 0.059 nan 4.420 nan 0.000 0.226 106 P C 0.668 177.956 177.300 -0.020 0.000 1.153 106 P CA 0.553 63.642 63.100 -0.019 0.000 0.777 106 P CB 0.179 31.880 31.700 0.002 0.000 0.794 107 D N -1.211 119.183 120.400 -0.010 0.000 2.317 107 D HA 0.060 4.701 4.640 0.002 0.000 0.211 107 D C 0.867 177.172 176.300 0.008 0.000 0.966 107 D CA 0.998 55.008 54.000 0.016 0.000 0.876 107 D CB 0.068 40.914 40.800 0.078 0.000 0.927 107 D HN 0.267 nan 8.370 nan 0.000 0.519 108 M N -0.825 118.768 119.600 -0.011 0.000 2.575 108 M HA 0.174 4.655 4.480 0.002 0.000 0.284 108 M C -0.174 176.117 176.300 -0.015 0.000 1.253 108 M CA -0.784 54.510 55.300 -0.009 0.000 0.861 108 M CB 2.608 35.207 32.600 -0.003 0.000 1.733 108 M HN -0.276 nan 8.290 nan 0.000 0.462 109 T N -2.677 111.860 114.554 -0.028 0.000 2.856 109 T HA 0.133 4.484 4.350 0.002 0.000 0.306 109 T C 0.907 175.628 174.700 0.034 0.000 1.062 109 T CA -0.048 62.012 62.100 -0.066 0.000 1.083 109 T CB 0.408 69.232 68.868 -0.073 0.000 0.984 109 T HN 0.635 nan 8.240 nan 0.000 0.542 110 H N 1.339 120.336 119.070 -0.122 0.000 2.357 110 H HA -0.066 4.491 4.556 0.002 0.000 0.296 110 H C 2.619 177.963 175.328 0.026 0.000 1.108 110 H CA 1.907 57.846 56.048 -0.180 0.000 1.273 110 H CB -0.929 28.575 29.762 -0.430 0.000 1.367 110 H HN 0.674 nan 8.280 nan 0.000 0.498 111 S N 0.423 116.195 115.700 0.119 0.000 2.356 111 S HA -0.142 4.329 4.470 0.002 0.000 0.223 111 S C 2.043 176.687 174.600 0.072 0.000 1.032 111 S CA 1.166 59.422 58.200 0.093 0.000 1.005 111 S CB -0.086 63.143 63.200 0.047 0.000 0.867 111 S HN 0.527 nan 8.310 nan 0.000 0.449 112 E N 0.461 120.686 120.200 0.041 0.000 2.070 112 E HA -0.147 4.204 4.350 0.002 0.000 0.197 112 E C 2.127 178.707 176.600 -0.033 0.000 1.004 112 E CA 1.393 57.796 56.400 0.005 0.000 0.805 112 E CB -0.248 29.450 29.700 -0.002 0.000 0.744 112 E HN 0.269 nan 8.360 nan 0.000 0.451 113 V N 1.231 121.144 119.914 -0.002 0.000 2.307 113 V HA -0.250 3.871 4.120 0.002 0.000 0.245 113 V C 2.011 178.025 176.094 -0.133 0.000 1.045 113 V CA 1.921 64.138 62.300 -0.139 0.000 1.024 113 V CB -0.473 31.391 31.823 0.068 0.000 0.651 113 V HN 0.234 nan 8.190 nan 0.000 0.449 114 E N 0.046 120.333 120.200 0.146 0.000 2.058 114 E HA -0.289 4.062 4.350 0.002 0.000 0.194 114 E C 2.281 178.965 176.600 0.140 0.000 0.997 114 E CA 1.543 58.074 56.400 0.219 0.000 0.801 114 E CB -0.213 29.635 29.700 0.247 0.000 0.746 114 E HN 0.474 nan 8.360 nan 0.000 0.450 115 K N 0.334 120.774 120.400 0.066 0.000 2.103 115 K HA -0.190 4.131 4.320 0.002 0.000 0.207 115 K C 2.019 178.608 176.600 -0.019 0.000 1.048 115 K CA 1.269 57.571 56.287 0.025 0.000 0.930 115 K CB -0.072 32.426 32.500 -0.003 0.000 0.716 115 K HN 0.118 nan 8.250 nan 0.000 0.444 116 A N 0.135 122.900 122.820 -0.091 0.000 1.872 116 A HA -0.044 4.277 4.320 0.002 0.000 0.214 116 A C 1.942 179.515 177.584 -0.018 0.000 1.187 116 A CA 0.989 52.960 52.037 -0.111 0.000 0.614 116 A CB -0.704 18.141 19.000 -0.260 0.000 0.826 116 A HN 0.325 nan 8.150 nan 0.000 0.442 117 F N 0.131 120.104 119.950 0.038 0.000 2.102 117 F HA -0.163 4.364 4.527 0.000 0.000 0.298 117 F C 2.437 178.285 175.800 0.080 0.000 1.105 117 F CA 1.486 59.506 58.000 0.033 0.000 1.239 117 F CB -0.076 38.974 39.000 0.083 0.000 0.991 117 F HN 0.152 nan 8.300 nan 0.000 0.474 118 K N 1.187 121.782 120.400 0.324 0.000 2.044 118 K HA -0.270 4.051 4.320 0.002 0.000 0.210 118 K C 2.151 178.868 176.600 0.195 0.000 1.049 118 K CA 1.742 58.198 56.287 0.282 0.000 0.927 118 K CB -0.222 32.413 32.500 0.226 0.000 0.713 118 K HN 0.138 nan 8.250 nan 0.000 0.443 119 K N -0.114 120.344 120.400 0.096 0.000 2.057 119 K HA -0.119 4.201 4.320 0.002 0.000 0.207 119 K C 1.982 178.663 176.600 0.135 0.000 1.049 119 K CA 1.214 57.492 56.287 -0.015 0.000 0.931 119 K CB -0.165 32.129 32.500 -0.344 0.000 0.714 119 K HN 0.242 nan 8.250 nan 0.000 0.440 120 A N 0.263 123.242 122.820 0.264 0.000 1.940 120 A HA -0.140 4.181 4.320 0.002 0.000 0.219 120 A C 1.915 179.549 177.584 0.082 0.000 1.176 120 A CA 1.300 53.417 52.037 0.132 0.000 0.631 120 A CB -0.717 18.270 19.000 -0.022 0.000 0.814 120 A HN 0.368 nan 8.150 nan 0.000 0.446 121 F N -0.462 119.551 119.950 0.106 0.000 2.234 121 F HA -0.028 4.501 4.527 0.004 0.000 0.296 121 F C 2.339 178.165 175.800 0.043 0.000 1.089 121 F CA 1.378 59.277 58.000 -0.168 0.000 1.343 121 F CB 0.033 38.676 39.000 -0.595 0.000 1.040 121 F HN 0.110 nan 8.300 nan 0.000 0.498 122 K N 0.671 121.219 120.400 0.247 0.000 2.097 122 K HA -0.158 4.163 4.320 0.002 0.000 0.206 122 K C 2.011 178.688 176.600 0.128 0.000 1.049 122 K CA 1.232 57.632 56.287 0.189 0.000 0.933 122 K CB -0.319 32.250 32.500 0.115 0.000 0.717 122 K HN 0.076 nan 8.250 nan 0.000 0.442 123 V N 0.185 120.109 119.914 0.017 0.000 2.278 123 V HA -0.290 3.831 4.120 0.002 0.000 0.251 123 V C 1.832 177.843 176.094 -0.137 0.000 1.062 123 V CA 2.316 64.524 62.300 -0.153 0.000 1.038 123 V CB -0.553 30.997 31.823 -0.454 0.000 0.646 123 V HN 0.476 nan 8.190 nan 0.000 0.447 124 W N 0.039 121.455 121.300 0.193 0.000 2.523 124 W HA -0.046 4.614 4.660 -0.001 0.000 0.278 124 W C 2.827 179.503 176.519 0.261 0.000 1.236 124 W CA 0.887 58.372 57.345 0.232 0.000 1.306 124 W CB -0.555 29.061 29.460 0.259 0.000 1.101 124 W HN 0.308 nan 8.180 nan 0.000 0.577 125 S N -0.518 115.487 115.700 0.509 0.000 2.453 125 S HA -0.159 4.312 4.470 0.002 0.000 0.231 125 S C 1.263 175.998 174.600 0.226 0.000 1.005 125 S CA 1.411 59.828 58.200 0.362 0.000 0.949 125 S CB -0.405 63.025 63.200 0.382 0.000 0.774 125 S HN 0.066 nan 8.310 nan 0.000 0.510 126 D N 1.396 121.917 120.400 0.202 0.000 2.312 126 D HA 0.018 4.659 4.640 0.002 0.000 0.211 126 D C 1.611 177.994 176.300 0.139 0.000 0.964 126 D CA 1.064 55.151 54.000 0.144 0.000 0.877 126 D CB 0.323 41.194 40.800 0.119 0.000 0.924 126 D HN 0.572 nan 8.370 nan 0.000 0.515 127 V N -2.736 117.283 119.914 0.175 0.000 3.380 127 V HA 0.354 4.475 4.120 0.002 0.000 0.307 127 V C 0.427 176.637 176.094 0.192 0.000 1.434 127 V CA 0.171 62.573 62.300 0.170 0.000 1.075 127 V CB 0.049 31.976 31.823 0.173 0.000 0.954 127 V HN 0.047 nan 8.190 nan 0.000 0.444 128 T N -3.412 111.256 114.554 0.191 0.000 2.812 128 T HA 0.643 4.994 4.350 0.002 0.000 0.294 128 T C -3.006 171.755 174.700 0.103 0.000 1.159 128 T CA -1.408 60.796 62.100 0.174 0.000 1.008 128 T CB 1.805 70.801 68.868 0.213 0.000 1.289 128 T HN 0.009 nan 8.240 nan 0.000 0.514 129 P HA 0.345 nan 4.420 nan 0.000 0.255 129 P C -0.225 177.029 177.300 -0.078 0.000 1.427 129 P CA -0.300 62.807 63.100 0.012 0.000 0.863 129 P CB -0.344 31.372 31.700 0.027 0.000 1.444 130 L N 0.491 121.642 121.223 -0.120 0.000 2.397 130 L HA 0.260 4.601 4.340 0.002 0.000 0.271 130 L C 0.707 177.366 176.870 -0.353 0.000 1.148 130 L CA -0.216 54.417 54.840 -0.346 0.000 0.825 130 L CB 0.328 42.134 42.059 -0.422 0.000 1.117 130 L HN -0.027 nan 8.230 nan 0.000 0.456 131 N N 1.835 120.200 118.700 -0.560 0.000 2.410 131 N HA 0.452 5.193 4.740 0.002 0.000 0.287 131 N C -1.549 173.595 175.510 -0.611 0.000 1.044 131 N CA -0.449 52.371 53.050 -0.384 0.000 0.881 131 N CB 0.931 39.282 38.487 -0.227 0.000 1.405 131 N HN 0.209 nan 8.380 nan 0.000 0.490 132 F N 1.715 121.571 119.950 -0.157 0.000 2.411 132 F HA 0.407 4.935 4.527 0.002 0.000 0.352 132 F C 0.196 175.914 175.800 -0.137 0.000 1.123 132 F CA -0.478 57.371 58.000 -0.252 0.000 1.044 132 F CB 2.105 40.801 39.000 -0.507 0.000 1.135 132 F HN 0.233 nan 8.300 nan 0.000 0.461 133 T N 3.748 118.281 114.554 -0.034 0.000 2.779 133 T HA 0.341 4.692 4.350 0.002 0.000 0.280 133 T C -0.172 174.320 174.700 -0.347 0.000 0.987 133 T CA -0.762 61.266 62.100 -0.120 0.000 0.966 133 T CB 1.156 69.942 68.868 -0.137 0.000 0.933 133 T HN 0.460 nan 8.240 nan 0.000 0.442 134 R N 3.647 123.861 120.500 -0.477 0.000 2.298 134 R HA 0.402 4.743 4.340 0.002 0.000 0.310 134 R C -0.639 175.394 176.300 -0.445 0.000 1.068 134 R CA -0.372 55.200 56.100 -0.880 0.000 0.957 134 R CB 0.265 30.111 30.300 -0.756 0.000 1.003 134 R HN 0.578 nan 8.270 nan 0.000 0.454 135 L N 4.172 125.130 121.223 -0.443 0.000 2.334 135 L HA 0.281 4.622 4.340 0.002 0.000 0.275 135 L C 1.221 177.970 176.870 -0.202 0.000 1.036 135 L CA -0.761 53.961 54.840 -0.196 0.000 0.807 135 L CB 1.755 43.723 42.059 -0.151 0.000 1.231 135 L HN 0.757 nan 8.230 nan 0.000 0.438 136 H N -0.308 118.705 119.070 -0.095 0.000 2.553 136 H HA 0.148 4.704 4.556 0.000 0.000 0.276 136 H C -0.430 174.884 175.328 -0.024 0.000 0.979 136 H CA 0.279 56.301 56.048 -0.043 0.000 1.268 136 H CB 1.262 31.011 29.762 -0.022 0.000 1.450 136 H HN 0.577 nan 8.280 nan 0.000 0.527 137 D N -1.491 118.954 120.400 0.075 0.000 2.652 137 D HA 0.395 5.036 4.640 0.002 0.000 0.285 137 D C 0.327 176.631 176.300 0.006 0.000 1.173 137 D CA 0.670 54.693 54.000 0.038 0.000 0.981 137 D CB 1.824 42.650 40.800 0.042 0.000 1.440 137 D HN 0.391 nan 8.370 nan 0.000 0.485 138 G N -0.301 108.500 108.800 0.002 0.000 2.642 138 G HA2 -0.144 3.817 3.960 0.002 0.000 0.231 138 G HA3 -0.144 3.817 3.960 0.002 0.000 0.231 138 G C -0.623 174.267 174.900 -0.018 0.000 1.338 138 G CA -0.084 45.011 45.100 -0.008 0.000 0.883 138 G HN 0.600 nan 8.290 nan 0.000 0.570 139 I N 1.503 122.060 120.570 -0.021 0.000 2.339 139 I HA 0.616 4.787 4.170 0.002 0.000 0.290 139 I C 0.858 176.952 176.117 -0.039 0.000 0.994 139 I CA -0.176 61.110 61.300 -0.024 0.000 1.191 139 I CB 1.344 39.338 38.000 -0.011 0.000 1.343 139 I HN 0.962 nan 8.210 nan 0.000 0.458 140 A N 4.690 127.480 122.820 -0.050 0.000 2.269 140 A HA 0.403 4.724 4.320 0.002 0.000 0.327 140 A C 0.659 178.210 177.584 -0.055 0.000 1.112 140 A CA -0.553 51.440 52.037 -0.075 0.000 0.865 140 A CB 0.677 19.617 19.000 -0.101 0.000 1.227 140 A HN 0.739 nan 8.150 nan 0.000 0.498 141 D N -0.049 120.287 120.400 -0.106 0.000 2.084 141 D HA -0.079 4.562 4.640 0.002 0.000 0.194 141 D C 0.235 176.536 176.300 0.002 0.000 0.990 141 D CA 1.751 55.684 54.000 -0.112 0.000 0.826 141 D CB -0.071 40.449 40.800 -0.467 0.000 0.971 141 D HN 0.484 nan 8.370 nan 0.000 0.453 142 I N 2.160 122.709 120.570 -0.035 0.000 2.310 142 I HA 0.068 4.239 4.170 0.002 0.000 0.287 142 I C -0.011 176.127 176.117 0.035 0.000 1.073 142 I CA -0.261 61.064 61.300 0.041 0.000 1.216 142 I CB 0.818 38.817 38.000 -0.001 0.000 1.415 142 I HN -0.236 nan 8.210 nan 0.000 0.480 143 M N 7.152 126.775 119.600 0.037 0.000 2.120 143 M HA 0.414 4.895 4.480 0.002 0.000 0.354 143 M C -0.351 175.977 176.300 0.047 0.000 1.287 143 M CA -0.092 55.221 55.300 0.021 0.000 1.103 143 M CB 0.751 33.347 32.600 -0.007 0.000 1.623 143 M HN 0.376 nan 8.290 nan 0.000 0.471 144 I N 3.059 123.632 120.570 0.006 0.000 2.354 144 I HA 0.397 4.568 4.170 0.002 0.000 0.292 144 I C 0.056 176.147 176.117 -0.042 0.000 0.989 144 I CA -0.196 61.081 61.300 -0.040 0.000 1.188 144 I CB 1.646 39.485 38.000 -0.270 0.000 1.342 144 I HN 0.720 nan 8.210 nan 0.000 0.457 145 S N 4.703 120.398 115.700 -0.008 0.000 2.588 145 S HA 0.691 5.162 4.470 0.002 0.000 0.275 145 S C -0.966 173.561 174.600 -0.121 0.000 1.130 145 S CA -0.873 57.322 58.200 -0.010 0.000 0.855 145 S CB 1.500 64.715 63.200 0.026 0.000 1.116 145 S HN 0.267 nan 8.310 nan 0.000 0.472 146 F N 0.634 120.639 119.950 0.093 0.000 2.421 146 F HA 0.796 5.324 4.527 0.001 0.000 0.337 146 F C 1.048 176.903 175.800 0.093 0.000 1.105 146 F CA 0.019 58.078 58.000 0.098 0.000 1.049 146 F CB 2.097 41.131 39.000 0.056 0.000 1.139 146 F HN 1.052 nan 8.300 nan 0.000 0.479 147 G N 2.073 111.021 108.800 0.246 0.000 2.708 147 G HA2 0.738 4.699 3.960 0.002 0.000 0.289 147 G HA3 0.738 4.699 3.960 0.002 0.000 0.289 147 G C -1.747 173.299 174.900 0.243 0.000 1.416 147 G CA -0.890 44.337 45.100 0.211 0.000 0.829 147 G HN 0.747 nan 8.290 nan 0.000 0.480 148 I N -3.104 117.634 120.570 0.280 0.000 2.934 148 I HA 0.704 4.875 4.170 0.002 0.000 0.306 148 I C 0.523 176.865 176.117 0.374 0.000 1.110 148 I CA -1.127 60.361 61.300 0.313 0.000 1.019 148 I CB 2.328 40.446 38.000 0.198 0.000 1.227 148 I HN 0.560 nan 8.210 nan 0.000 0.434 149 K N 1.348 121.981 120.400 0.387 0.000 1.956 149 K HA -0.228 4.093 4.320 0.002 0.000 0.109 149 K C -0.079 176.732 176.600 0.351 0.000 1.240 149 K CA 1.524 58.001 56.287 0.316 0.000 0.472 149 K CB -1.352 31.267 32.500 0.198 0.000 0.548 149 K HN 0.816 nan 8.250 nan 0.000 0.964 150 E N 2.934 123.260 120.200 0.209 0.000 2.299 150 E HA 0.010 4.361 4.350 0.002 0.000 0.272 150 E C 0.938 177.641 176.600 0.171 0.000 1.043 150 E CA 0.341 56.810 56.400 0.114 0.000 0.895 150 E CB 0.070 29.793 29.700 0.038 0.000 1.011 150 E HN 0.587 nan 8.360 nan 0.000 0.432 151 H N 1.441 120.533 119.070 0.036 0.000 3.052 151 H HA 0.297 4.854 4.556 0.001 0.000 0.257 151 H C 0.763 176.095 175.328 0.007 0.000 1.193 151 H CA 0.115 56.181 56.048 0.029 0.000 1.072 151 H CB 0.658 30.447 29.762 0.045 0.000 1.685 151 H HN 0.635 nan 8.280 nan 0.000 0.630 152 G N 1.526 110.206 108.800 -0.201 0.000 2.141 152 G HA2 -0.199 3.762 3.960 0.002 0.000 0.164 152 G HA3 -0.199 3.762 3.960 0.002 0.000 0.164 152 G C -0.707 174.151 174.900 -0.069 0.000 1.009 152 G CA 0.066 45.110 45.100 -0.093 0.000 0.677 152 G HN 0.732 nan 8.290 nan 0.000 0.508 153 D N -1.610 118.653 120.400 -0.227 0.000 2.867 153 D HA 0.606 5.247 4.640 0.002 0.000 0.308 153 D C 0.290 176.312 176.300 -0.464 0.000 1.202 153 D CA -1.307 52.562 54.000 -0.218 0.000 1.035 153 D CB -0.074 40.958 40.800 0.386 0.000 1.427 153 D HN -0.069 nan 8.370 nan 0.000 0.570 154 F N -1.088 118.680 119.950 -0.302 0.000 2.663 154 F HA 0.269 4.797 4.527 0.002 0.000 0.299 154 F C -0.213 175.013 175.800 -0.958 0.000 1.143 154 F CA -0.256 57.376 58.000 -0.614 0.000 1.387 154 F CB 0.006 38.607 39.000 -0.665 0.000 1.019 154 F HN 0.122 nan 8.300 nan 0.000 0.523 155 Y N 0.470 120.718 120.300 -0.086 0.000 2.490 155 Y HA 0.277 4.828 4.550 0.002 0.000 0.346 155 Y C -2.497 173.286 175.900 -0.195 0.000 1.023 155 Y CA -3.137 54.832 58.100 -0.218 0.000 1.142 155 Y CB -0.174 37.942 38.460 -0.573 0.000 1.126 155 Y HN -0.116 nan 8.280 nan 0.000 0.647 156 P HA 0.000 nan 4.420 nan 0.000 0.268 156 P C -0.045 177.330 177.300 0.126 0.000 1.205 156 P CA 0.191 63.328 63.100 0.061 0.000 0.771 156 P CB 0.949 32.687 31.700 0.064 0.000 0.858 157 F N 1.749 121.911 119.950 0.353 0.000 2.380 157 F HA 0.102 4.629 4.527 0.001 0.000 0.295 157 F C 1.706 177.593 175.800 0.145 0.000 1.292 157 F CA 0.711 58.842 58.000 0.218 0.000 1.248 157 F CB -0.104 38.991 39.000 0.159 0.000 1.338 157 F HN 0.352 nan 8.300 nan 0.000 0.524 158 D N -1.507 119.094 120.400 0.336 0.000 2.712 158 D HA 0.348 4.989 4.640 0.002 0.000 0.300 158 D C 0.486 176.862 176.300 0.127 0.000 1.521 158 D CA 0.335 54.448 54.000 0.187 0.000 0.790 158 D CB -0.045 40.845 40.800 0.149 0.000 1.155 158 D HN 0.797 nan 8.370 nan 0.000 0.456 159 G N 1.184 110.060 108.800 0.126 0.000 2.741 159 G HA2 -0.194 3.767 3.960 0.002 0.000 0.222 159 G HA3 -0.194 3.767 3.960 0.002 0.000 0.222 159 G C -2.687 172.230 174.900 0.027 0.000 1.364 159 G CA -0.801 44.341 45.100 0.070 0.000 0.866 159 G HN 0.243 nan 8.290 nan 0.000 0.555 160 P HA 0.382 nan 4.420 nan 0.000 0.267 160 P C 0.725 178.013 177.300 -0.020 0.000 1.200 160 P CA 1.472 64.555 63.100 -0.029 0.000 0.772 160 P CB 1.025 32.710 31.700 -0.024 0.000 0.855 161 S N 1.430 117.110 115.700 -0.034 0.000 3.460 161 S HA -0.061 4.410 4.470 0.002 0.000 0.637 161 S C 0.976 175.553 174.600 -0.039 0.000 2.505 161 S CA 1.860 60.052 58.200 -0.014 0.000 2.686 161 S CB -1.606 61.612 63.200 0.031 0.000 0.330 161 S HN 1.236 nan 8.310 nan 0.000 1.795 162 G N 0.330 109.117 108.800 -0.022 0.000 2.536 162 G HA2 -0.234 3.727 3.960 0.002 0.000 0.280 162 G HA3 -0.234 3.727 3.960 0.002 0.000 0.280 162 G C 0.011 174.895 174.900 -0.027 0.000 1.152 162 G CA 0.435 45.532 45.100 -0.005 0.000 0.970 162 G HN 2.006 nan 8.290 nan 0.000 0.549 163 L N 2.227 123.477 121.223 0.044 0.000 2.500 163 L HA 0.532 4.873 4.340 0.002 0.000 0.272 163 L C 1.512 178.410 176.870 0.046 0.000 1.149 163 L CA 0.556 55.460 54.840 0.106 0.000 0.897 163 L CB 0.477 42.688 42.059 0.254 0.000 1.178 163 L HN 0.515 nan 8.230 nan 0.000 0.473 164 L N 5.064 126.258 121.223 -0.047 0.000 2.253 164 L HA 0.483 4.824 4.340 0.002 0.000 0.205 164 L C 0.811 177.698 176.870 0.028 0.000 1.078 164 L CA 0.556 55.306 54.840 -0.150 0.000 0.805 164 L CB -0.406 41.464 42.059 -0.316 0.000 0.963 164 L HN 0.807 nan 8.230 nan 0.000 0.459 165 A N -0.858 122.035 122.820 0.121 0.000 2.567 165 A HA 0.601 4.922 4.320 0.002 0.000 0.291 165 A C -1.687 175.969 177.584 0.121 0.000 1.048 165 A CA -0.587 51.469 52.037 0.032 0.000 0.661 165 A CB 0.924 19.704 19.000 -0.366 0.000 1.288 165 A HN 0.432 nan 8.150 nan 0.000 0.424 166 H N -1.549 117.474 119.070 -0.078 0.000 3.017 166 H HA 0.933 5.490 4.556 0.002 0.000 0.346 166 H C -0.722 174.368 175.328 -0.396 0.000 1.286 166 H CA -0.484 55.422 56.048 -0.236 0.000 1.120 166 H CB 1.453 31.020 29.762 -0.325 0.000 1.860 166 H HN 1.718 nan 8.280 nan 0.000 0.542 167 A N 1.078 123.705 122.820 -0.322 0.000 2.515 167 A HA 0.612 4.933 4.320 0.002 0.000 0.298 167 A C -1.695 175.666 177.584 -0.373 0.000 1.059 167 A CA -0.844 51.003 52.037 -0.317 0.000 0.698 167 A CB 0.982 19.927 19.000 -0.091 0.000 1.289 167 A HN 0.451 nan 8.150 nan 0.000 0.404 168 F N 2.083 121.989 119.950 -0.073 0.000 2.384 168 F HA 0.467 4.995 4.527 0.001 0.000 0.338 168 F C -1.620 174.152 175.800 -0.047 0.000 1.103 168 F CA -1.813 56.154 58.000 -0.054 0.000 1.157 168 F CB 0.913 39.921 39.000 0.013 0.000 1.167 168 F HN 0.322 nan 8.300 nan 0.000 0.529 169 P HA 0.113 nan 4.420 nan 0.000 0.272 169 P C -2.666 174.550 177.300 -0.141 0.000 1.240 169 P CA -1.406 61.667 63.100 -0.044 0.000 0.791 169 P CB -0.154 31.489 31.700 -0.094 0.000 0.978 170 P HA 0.257 nan 4.420 nan 0.000 0.265 170 P C 0.324 177.181 177.300 -0.739 0.000 1.187 170 P CA 1.049 63.522 63.100 -1.046 0.000 0.766 170 P CB -0.044 30.759 31.700 -1.495 0.000 0.820 171 G N 2.053 110.377 108.800 -0.793 0.000 2.352 171 G HA2 0.242 4.203 3.960 0.002 0.000 0.302 171 G HA3 0.242 4.203 3.960 0.002 0.000 0.302 171 G C -3.314 171.528 174.900 -0.097 0.000 1.370 171 G CA -0.880 44.021 45.100 -0.331 0.000 0.918 171 G HN 0.361 nan 8.290 nan 0.000 0.610 172 P HA 0.160 nan 4.420 nan 0.000 0.273 172 P C 0.852 178.185 177.300 0.055 0.000 1.250 172 P CA 0.585 63.719 63.100 0.057 0.000 0.793 172 P CB 0.833 32.554 31.700 0.035 0.000 1.011 173 N N -0.359 118.388 118.700 0.077 0.000 1.424 173 N HA -0.340 4.401 4.740 0.002 0.000 0.147 173 N C 1.099 176.656 175.510 0.078 0.000 0.709 173 N CA 1.329 54.434 53.050 0.093 0.000 1.052 173 N CB -1.519 37.035 38.487 0.111 0.000 1.281 173 N HN 0.439 nan 8.380 nan 0.000 0.478 174 Y N 1.057 121.239 120.300 -0.197 0.000 2.574 174 Y HA 0.090 4.642 4.550 0.002 0.000 0.294 174 Y C 1.631 177.330 175.900 -0.335 0.000 1.142 174 Y CA 0.349 58.210 58.100 -0.399 0.000 1.314 174 Y CB -0.271 37.675 38.460 -0.857 0.000 0.991 174 Y HN 0.411 nan 8.280 nan 0.000 0.555 175 G N -0.158 108.638 108.800 -0.008 0.000 2.272 175 G HA2 0.301 4.262 3.960 0.002 0.000 0.247 175 G HA3 0.301 4.262 3.960 0.002 0.000 0.247 175 G C 1.082 176.131 174.900 0.247 0.000 1.272 175 G CA 0.382 45.529 45.100 0.078 0.000 0.921 175 G HN 0.574 nan 8.290 nan 0.000 0.495 176 G N 2.346 111.336 108.800 0.317 0.000 2.253 176 G HA2 -0.270 3.691 3.960 0.002 0.000 0.251 176 G HA3 -0.270 3.691 3.960 0.002 0.000 0.251 176 G C 0.283 175.364 174.900 0.301 0.000 0.998 176 G CA 0.345 45.719 45.100 0.457 0.000 0.621 176 G HN 0.803 nan 8.290 nan 0.000 0.524 177 D N 1.298 121.850 120.400 0.253 0.000 2.443 177 D HA 0.553 5.194 4.640 0.002 0.000 0.239 177 D C 0.519 176.839 176.300 0.033 0.000 1.136 177 D CA 1.196 55.281 54.000 0.143 0.000 0.879 177 D CB 1.281 42.129 40.800 0.080 0.000 1.195 177 D HN 0.896 nan 8.370 nan 0.000 0.443 178 A N 2.857 125.655 122.820 -0.037 0.000 2.319 178 A HA 0.448 4.769 4.320 0.002 0.000 0.310 178 A C -0.921 176.506 177.584 -0.261 0.000 1.152 178 A CA -0.660 51.236 52.037 -0.234 0.000 0.783 178 A CB 0.508 19.483 19.000 -0.042 0.000 1.184 178 A HN 0.665 nan 8.150 nan 0.000 0.474 179 H N 0.942 119.707 119.070 -0.508 0.000 2.457 179 H HA 0.567 5.124 4.556 0.001 0.000 0.335 179 H C -1.452 173.555 175.328 -0.536 0.000 1.115 179 H CA -0.447 55.381 56.048 -0.368 0.000 1.219 179 H CB 1.680 31.304 29.762 -0.230 0.000 1.471 179 H HN 0.587 nan 8.280 nan 0.000 0.491 180 F N 0.948 120.788 119.950 -0.182 0.000 2.482 180 F HA 0.101 4.628 4.527 0.001 0.000 0.331 180 F C 0.258 175.815 175.800 -0.405 0.000 1.115 180 F CA -0.988 56.795 58.000 -0.362 0.000 0.955 180 F CB 1.417 39.909 39.000 -0.848 0.000 1.136 180 F HN 0.520 nan 8.300 nan 0.000 0.452 181 D N 2.308 122.357 120.400 -0.586 0.000 2.338 181 D HA 0.012 4.653 4.640 0.002 0.000 0.255 181 D C 0.412 176.773 176.300 0.101 0.000 1.237 181 D CA 0.283 53.709 54.000 -0.956 0.000 0.883 181 D CB 0.612 40.690 40.800 -1.204 0.000 1.087 181 D HN 0.436 nan 8.370 nan 0.000 0.485 182 D N 2.376 122.891 120.400 0.191 0.000 2.336 182 D HA -0.047 4.594 4.640 0.002 0.000 0.229 182 D C 0.419 176.812 176.300 0.156 0.000 1.061 182 D CA 0.123 54.341 54.000 0.362 0.000 0.875 182 D CB 0.352 41.348 40.800 0.326 0.000 0.904 182 D HN 0.424 nan 8.370 nan 0.000 0.525 183 D N 0.307 120.738 120.400 0.051 0.000 2.355 183 D HA -0.036 4.605 4.640 0.002 0.000 0.218 183 D C 0.470 176.716 176.300 -0.090 0.000 1.004 183 D CA 0.451 54.450 54.000 -0.001 0.000 0.880 183 D CB 0.460 41.268 40.800 0.014 0.000 0.911 183 D HN 0.243 nan 8.370 nan 0.000 0.528 184 E N 0.173 120.253 120.200 -0.199 0.000 2.345 184 E HA 0.199 4.550 4.350 0.002 0.000 0.259 184 E C 0.016 176.318 176.600 -0.497 0.000 1.117 184 E CA -0.033 56.095 56.400 -0.453 0.000 0.913 184 E CB 0.666 29.788 29.700 -0.962 0.000 1.057 184 E HN -0.198 nan 8.360 nan 0.000 0.432 185 T N 1.846 116.132 114.554 -0.447 0.000 2.781 185 T HA 0.236 4.587 4.350 0.002 0.000 0.305 185 T C -0.483 174.013 174.700 -0.341 0.000 1.001 185 T CA -0.445 61.474 62.100 -0.302 0.000 0.950 185 T CB -0.176 68.583 68.868 -0.181 0.000 0.955 185 T HN 0.195 nan 8.240 nan 0.000 0.471 186 W N 3.018 124.328 121.300 0.016 0.000 2.272 186 W HA 0.466 5.127 4.660 0.003 0.000 0.318 186 W C 1.002 177.510 176.519 -0.018 0.000 1.255 186 W CA -0.613 56.743 57.345 0.019 0.000 1.200 186 W CB 0.808 30.276 29.460 0.012 0.000 1.170 186 W HN 0.563 nan 8.180 nan 0.000 0.549 187 T N -1.269 113.425 114.554 0.233 0.000 2.883 187 T HA 0.410 4.761 4.350 0.002 0.000 0.296 187 T C -0.242 174.533 174.700 0.124 0.000 1.117 187 T CA -1.040 61.126 62.100 0.111 0.000 1.006 187 T CB 1.678 70.558 68.868 0.020 0.000 1.191 187 T HN 0.122 nan 8.240 nan 0.000 0.508 188 S N 1.325 117.071 115.700 0.076 0.000 2.519 188 S HA 0.547 5.018 4.470 0.002 0.000 0.245 188 S C 0.265 174.918 174.600 0.089 0.000 1.152 188 S CA -0.230 58.020 58.200 0.083 0.000 1.175 188 S CB -0.959 62.266 63.200 0.041 0.000 0.829 188 S HN 1.024 nan 8.310 nan 0.000 0.472 189 S N -0.161 115.583 115.700 0.075 0.000 2.873 189 S HA 0.330 4.801 4.470 0.002 0.000 0.303 189 S C 0.934 175.412 174.600 -0.203 0.000 1.222 189 S CA 0.103 58.316 58.200 0.021 0.000 0.923 189 S CB 0.425 63.615 63.200 -0.017 0.000 1.286 189 S HN 0.208 nan 8.310 nan 0.000 0.571 190 S N -0.213 115.259 115.700 -0.381 0.000 2.496 190 S HA 0.206 4.677 4.470 0.002 0.000 0.224 190 S C 0.613 174.916 174.600 -0.495 0.000 0.996 190 S CA 0.145 57.837 58.200 -0.847 0.000 0.927 190 S CB -0.521 62.402 63.200 -0.462 0.000 0.774 190 S HN 0.696 nan 8.310 nan 0.000 0.524 191 K N 0.876 121.105 120.400 -0.286 0.000 2.107 191 K HA 0.475 4.796 4.320 0.002 0.000 0.251 191 K C 1.306 177.752 176.600 -0.256 0.000 1.012 191 K CA 0.388 56.538 56.287 -0.229 0.000 0.920 191 K CB 0.386 32.794 32.500 -0.153 0.000 1.033 191 K HN 0.267 nan 8.250 nan 0.000 0.478 192 G N 0.918 109.529 108.800 -0.314 0.000 2.652 192 G HA2 -0.330 3.631 3.960 0.002 0.000 0.318 192 G HA3 -0.330 3.631 3.960 0.002 0.000 0.318 192 G C -0.869 173.629 174.900 -0.670 0.000 1.295 192 G CA 0.456 45.295 45.100 -0.435 0.000 0.999 192 G HN 0.615 nan 8.290 nan 0.000 0.548 193 Y N 0.926 121.033 120.300 -0.321 0.000 2.341 193 Y HA 0.461 5.012 4.550 0.001 0.000 0.338 193 Y C 0.675 176.626 175.900 0.085 0.000 0.965 193 Y CA -0.728 57.189 58.100 -0.306 0.000 1.108 193 Y CB 1.583 39.639 38.460 -0.674 0.000 1.180 193 Y HN 0.554 nan 8.280 nan 0.000 0.458 194 N N 3.609 122.568 118.700 0.432 0.000 2.431 194 N HA -0.034 4.707 4.740 0.002 0.000 0.265 194 N C 0.696 176.498 175.510 0.487 0.000 1.184 194 N CA 0.059 53.377 53.050 0.447 0.000 0.943 194 N CB 0.940 39.759 38.487 0.552 0.000 1.080 194 N HN 0.781 nan 8.380 nan 0.000 0.477 195 L N 6.728 128.177 121.223 0.377 0.000 2.027 195 L HA -0.076 4.265 4.340 0.002 0.000 0.206 195 L C 1.995 178.848 176.870 -0.028 0.000 1.074 195 L CA 1.657 56.561 54.840 0.107 0.000 0.745 195 L CB -0.916 41.026 42.059 -0.195 0.000 0.898 195 L HN 0.688 nan 8.230 nan 0.000 0.433 196 F N -0.781 119.115 119.950 -0.090 0.000 2.120 196 F HA -0.291 4.237 4.527 0.002 0.000 0.300 196 F C 2.063 177.801 175.800 -0.103 0.000 1.095 196 F CA 1.873 59.786 58.000 -0.145 0.000 1.249 196 F CB -0.368 38.548 39.000 -0.140 0.000 0.995 196 F HN 0.161 nan 8.300 nan 0.000 0.480 197 L N 0.325 121.282 121.223 -0.444 0.000 2.017 197 L HA -0.150 4.191 4.340 0.002 0.000 0.208 197 L C 2.334 179.093 176.870 -0.186 0.000 1.073 197 L CA 1.552 56.103 54.840 -0.482 0.000 0.745 197 L CB -0.814 41.267 42.059 0.037 0.000 0.894 197 L HN 0.144 nan 8.230 nan 0.000 0.432 198 V N -0.592 119.380 119.914 0.097 0.000 2.358 198 V HA -0.233 3.888 4.120 0.002 0.000 0.246 198 V C 2.694 178.823 176.094 0.059 0.000 1.047 198 V CA 1.429 63.847 62.300 0.197 0.000 1.035 198 V CB -1.311 30.769 31.823 0.429 0.000 0.658 198 V HN 0.533 nan 8.190 nan 0.000 0.452 199 A N 0.297 123.077 122.820 -0.067 0.000 1.908 199 A HA -0.158 4.163 4.320 0.002 0.000 0.218 199 A C 2.446 179.532 177.584 -0.830 0.000 1.181 199 A CA 2.248 54.012 52.037 -0.455 0.000 0.627 199 A CB -0.858 17.897 19.000 -0.410 0.000 0.818 199 A HN 0.574 nan 8.150 nan 0.000 0.445 200 A N -0.869 121.647 122.820 -0.506 0.000 1.902 200 A HA -0.196 4.125 4.320 0.002 0.000 0.217 200 A C 2.017 179.660 177.584 0.098 0.000 1.181 200 A CA 2.175 54.063 52.037 -0.248 0.000 0.623 200 A CB -0.919 17.721 19.000 -0.599 0.000 0.818 200 A HN 0.841 nan 8.150 nan 0.000 0.443 201 H N -0.352 118.664 119.070 -0.091 0.000 2.293 201 H HA -0.091 4.466 4.556 0.002 0.000 0.300 201 H C 1.954 177.196 175.328 -0.144 0.000 1.082 201 H CA 1.838 57.880 56.048 -0.009 0.000 1.308 201 H CB 0.031 29.796 29.762 0.005 0.000 1.375 201 H HN 0.373 nan 8.280 nan 0.000 0.495 202 E N 0.399 120.547 120.200 -0.086 0.000 2.110 202 E HA -0.173 4.178 4.350 0.002 0.000 0.193 202 E C 2.289 178.832 176.600 -0.096 0.000 0.988 202 E CA 1.046 57.356 56.400 -0.150 0.000 0.804 202 E CB -0.493 29.044 29.700 -0.272 0.000 0.745 202 E HN 0.637 nan 8.360 nan 0.000 0.458 203 F N 0.687 120.551 119.950 -0.143 0.000 2.269 203 F HA -0.079 4.449 4.527 0.003 0.000 0.301 203 F C 2.467 178.021 175.800 -0.410 0.000 1.082 203 F CA 0.262 58.131 58.000 -0.219 0.000 1.360 203 F CB -0.373 38.437 39.000 -0.317 0.000 1.041 203 F HN 0.125 nan 8.300 nan 0.000 0.512 204 G N 0.037 108.631 108.800 -0.344 0.000 2.446 204 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 204 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 204 G C 1.318 175.948 174.900 -0.450 0.000 1.168 204 G CA 0.927 45.562 45.100 -0.775 0.000 0.771 204 G HN 0.323 nan 8.290 nan 0.000 0.551 205 H N 0.839 119.746 119.070 -0.272 0.000 2.353 205 H HA -0.001 4.556 4.556 0.002 0.000 0.300 205 H C 3.001 178.267 175.328 -0.103 0.000 1.090 205 H CA 1.345 57.261 56.048 -0.219 0.000 1.327 205 H CB -0.514 29.101 29.762 -0.245 0.000 1.383 205 H HN 0.288 nan 8.280 nan 0.000 0.508 206 S N 0.377 116.144 115.700 0.112 0.000 2.419 206 S HA -0.052 4.419 4.470 0.002 0.000 0.233 206 S C 2.123 176.917 174.600 0.322 0.000 1.016 206 S CA 0.676 59.009 58.200 0.222 0.000 0.974 206 S CB -0.071 63.292 63.200 0.271 0.000 0.786 206 S HN 0.279 nan 8.310 nan 0.000 0.492 207 L N -0.052 121.273 121.223 0.170 0.000 2.607 207 L HA 0.320 4.661 4.340 0.002 0.000 0.228 207 L C 1.564 178.555 176.870 0.201 0.000 1.123 207 L CA 0.366 55.378 54.840 0.286 0.000 0.890 207 L CB 0.155 42.262 42.059 0.081 0.000 1.103 207 L HN 0.471 nan 8.230 nan 0.000 0.468 208 G N -0.013 108.801 108.800 0.024 0.000 2.192 208 G HA2 -0.179 3.782 3.960 0.002 0.000 0.193 208 G HA3 -0.179 3.782 3.960 0.002 0.000 0.193 208 G C 0.047 174.909 174.900 -0.063 0.000 0.999 208 G CA -0.627 44.448 45.100 -0.042 0.000 0.659 208 G HN 0.099 nan 8.290 nan 0.000 0.503 209 L N 1.141 122.312 121.223 -0.087 0.000 2.326 209 L HA 0.557 4.898 4.340 0.002 0.000 0.278 209 L C 0.398 177.264 176.870 -0.006 0.000 1.092 209 L CA -0.724 54.067 54.840 -0.082 0.000 0.810 209 L CB 1.125 43.090 42.059 -0.157 0.000 1.153 209 L HN 0.111 nan 8.230 nan 0.000 0.439 210 D N 0.035 120.430 120.400 -0.008 0.000 2.529 210 D HA 0.206 4.847 4.640 0.002 0.000 0.273 210 D C -0.324 175.989 176.300 0.021 0.000 1.197 210 D CA -0.498 53.490 54.000 -0.020 0.000 1.070 210 D CB 0.672 41.444 40.800 -0.046 0.000 1.134 210 D HN 0.368 nan 8.370 nan 0.000 0.590 211 H N -0.480 118.684 119.070 0.157 0.000 2.848 211 H HA 0.217 4.774 4.556 0.002 0.000 0.341 211 H C 0.141 175.537 175.328 0.113 0.000 1.060 211 H CA 0.167 56.299 56.048 0.140 0.000 1.444 211 H CB 0.723 30.541 29.762 0.094 0.000 1.446 211 H HN -0.010 nan 8.280 nan 0.000 0.583 212 S N 1.262 117.145 115.700 0.304 0.000 2.616 212 S HA 0.118 4.589 4.470 0.002 0.000 0.277 212 S C 0.977 175.763 174.600 0.310 0.000 1.234 212 S CA -0.880 57.475 58.200 0.258 0.000 1.028 212 S CB 0.766 64.120 63.200 0.257 0.000 0.988 212 S HN 0.689 nan 8.310 nan 0.000 0.522 213 K N 1.079 121.627 120.400 0.246 0.000 2.400 213 K HA 0.071 4.392 4.320 0.002 0.000 0.194 213 K C -0.173 176.578 176.600 0.251 0.000 1.033 213 K CA 0.023 56.469 56.287 0.265 0.000 1.021 213 K CB 0.042 32.637 32.500 0.158 0.000 0.808 213 K HN 0.530 nan 8.250 nan 0.000 0.505 214 D N 2.399 122.914 120.400 0.191 0.000 2.338 214 D HA 0.019 4.660 4.640 0.002 0.000 0.255 214 D C -1.601 174.630 176.300 -0.114 0.000 1.237 214 D CA -2.145 51.883 54.000 0.047 0.000 0.883 214 D CB 1.396 42.227 40.800 0.052 0.000 1.087 214 D HN -0.036 nan 8.370 nan 0.000 0.485 215 P HA -0.006 nan 4.420 nan 0.000 0.230 215 P C 0.984 177.923 177.300 -0.602 0.000 1.158 215 P CA 0.427 62.791 63.100 -1.227 0.000 0.769 215 P CB 0.335 31.493 31.700 -0.903 0.000 0.807 216 G N -0.566 108.068 108.800 -0.276 0.000 3.088 216 G HA2 0.309 4.270 3.960 0.002 0.000 0.217 216 G HA3 0.309 4.270 3.960 0.002 0.000 0.217 216 G C 0.607 175.470 174.900 -0.062 0.000 1.159 216 G CA 0.172 45.180 45.100 -0.153 0.000 0.760 216 G HN 0.419 nan 8.290 nan 0.000 0.550 217 A N 0.282 123.108 122.820 0.011 0.000 2.388 217 A HA 0.507 4.828 4.320 0.002 0.000 0.257 217 A C 1.356 179.054 177.584 0.190 0.000 1.095 217 A CA -0.540 51.564 52.037 0.112 0.000 0.791 217 A CB 0.736 19.842 19.000 0.176 0.000 1.029 217 A HN 0.334 nan 8.150 nan 0.000 0.489 218 L N 2.198 123.532 121.223 0.186 0.000 2.129 218 L HA -0.148 4.193 4.340 0.002 0.000 0.212 218 L C 1.706 178.834 176.870 0.429 0.000 1.087 218 L CA 1.977 56.977 54.840 0.266 0.000 0.757 218 L CB -0.310 41.896 42.059 0.245 0.000 0.896 218 L HN 0.680 nan 8.230 nan 0.000 0.434 219 M N -1.213 118.607 119.600 0.367 0.000 2.561 219 M HA 0.077 4.558 4.480 0.002 0.000 0.238 219 M C 0.216 176.808 176.300 0.487 0.000 1.131 219 M CA -0.450 55.049 55.300 0.331 0.000 1.046 219 M CB -1.308 31.394 32.600 0.170 0.000 1.532 219 M HN 0.116 nan 8.290 nan 0.000 0.497 220 F N 2.723 122.835 119.950 0.271 0.000 2.607 220 F HA 0.098 4.625 4.527 0.001 0.000 0.374 220 F C -1.408 174.488 175.800 0.160 0.000 1.104 220 F CA -1.583 56.523 58.000 0.176 0.000 1.296 220 F CB 0.515 39.567 39.000 0.086 0.000 1.085 220 F HN 0.014 nan 8.300 nan 0.000 0.584 221 P HA -0.136 nan 4.420 nan 0.000 0.218 221 P C -0.178 176.864 177.300 -0.431 0.000 1.148 221 P CA 1.299 63.963 63.100 -0.726 0.000 0.822 221 P CB 0.006 31.093 31.700 -1.021 0.000 0.784 222 I N -0.705 119.621 120.570 -0.406 0.000 2.342 222 I HA 0.117 4.288 4.170 0.002 0.000 0.291 222 I C 0.315 176.513 176.117 0.134 0.000 1.010 222 I CA -1.948 59.313 61.300 -0.066 0.000 1.308 222 I CB -0.742 37.289 38.000 0.052 0.000 1.400 222 I HN -0.036 nan 8.210 nan 0.000 0.488 223 Y N 6.695 127.001 120.300 0.011 0.000 2.610 223 Y HA 0.226 4.777 4.550 0.001 0.000 0.332 223 Y C 0.340 176.329 175.900 0.148 0.000 1.201 223 Y CA 0.329 58.476 58.100 0.078 0.000 1.465 223 Y CB 0.501 39.037 38.460 0.127 0.000 1.283 223 Y HN 0.720 nan 8.280 nan 0.000 0.563 224 T N 3.892 118.214 114.554 -0.386 0.000 3.071 224 T HA 0.255 4.606 4.350 0.002 0.000 0.311 224 T C -1.580 172.866 174.700 -0.424 0.000 1.042 224 T CA -0.756 61.179 62.100 -0.275 0.000 1.028 224 T CB 0.517 69.347 68.868 -0.064 0.000 1.068 224 T HN 0.623 nan 8.240 nan 0.000 0.451 225 Y N 2.976 123.045 120.300 -0.385 0.000 2.328 225 Y HA 0.510 5.061 4.550 0.002 0.000 0.337 225 Y C 1.003 176.854 175.900 -0.081 0.000 1.008 225 Y CA -0.365 57.613 58.100 -0.203 0.000 1.129 225 Y CB 1.689 40.112 38.460 -0.061 0.000 1.185 225 Y HN 0.937 nan 8.280 nan 0.000 0.476 226 T N 2.127 116.496 114.554 -0.307 0.000 3.308 226 T HA 0.510 4.861 4.350 0.002 0.000 0.270 226 T C 0.204 174.783 174.700 -0.201 0.000 0.992 226 T CA -0.027 61.970 62.100 -0.173 0.000 0.931 226 T CB -0.732 68.044 68.868 -0.153 0.000 1.142 226 T HN 1.353 nan 8.240 nan 0.000 0.525 227 G N 1.951 110.612 108.800 -0.232 0.000 3.285 227 G HA2 -0.147 3.814 3.960 0.002 0.000 0.685 227 G HA3 -0.147 3.814 3.960 0.002 0.000 0.685 227 G C -0.411 174.415 174.900 -0.123 0.000 0.938 227 G CA -0.574 44.513 45.100 -0.022 0.000 0.778 227 G HN 0.787 nan 8.290 nan 0.000 0.515 228 K N 1.669 122.091 120.400 0.037 0.000 2.320 228 K HA 0.355 4.676 4.320 0.002 0.000 0.269 228 K C 0.769 177.386 176.600 0.028 0.000 1.182 228 K CA 1.043 57.363 56.287 0.054 0.000 1.190 228 K CB -0.267 32.334 32.500 0.167 0.000 0.850 228 K HN 0.629 nan 8.250 nan 0.000 0.467 229 S N 2.576 118.279 115.700 0.004 0.000 2.801 229 S HA 0.214 4.685 4.470 0.002 0.000 0.312 229 S C -0.920 173.723 174.600 0.071 0.000 1.112 229 S CA -0.868 57.349 58.200 0.029 0.000 0.943 229 S CB 0.369 63.565 63.200 -0.007 0.000 1.269 229 S HN 0.792 nan 8.310 nan 0.000 0.558 230 H N 0.360 119.430 119.070 0.001 0.000 2.848 230 H HA 0.308 4.864 4.556 0.001 0.000 0.317 230 H C -0.923 174.429 175.328 0.040 0.000 1.046 230 H CA -0.172 55.888 56.048 0.020 0.000 1.470 230 H CB 0.041 29.805 29.762 0.003 0.000 1.483 230 H HN 0.410 nan 8.280 nan 0.000 0.548 231 F N 6.604 126.297 119.950 -0.427 0.000 2.444 231 F HA 0.248 4.775 4.527 0.001 0.000 0.360 231 F C -0.952 174.713 175.800 -0.225 0.000 1.106 231 F CA -0.657 57.210 58.000 -0.222 0.000 1.170 231 F CB 0.359 39.316 39.000 -0.071 0.000 1.113 231 F HN 0.470 nan 8.300 nan 0.000 0.521 232 M N 8.186 127.481 119.600 -0.508 0.000 2.078 232 M HA 0.217 4.698 4.480 0.002 0.000 0.320 232 M C -1.012 175.012 176.300 -0.460 0.000 0.969 232 M CA -1.082 54.050 55.300 -0.281 0.000 0.929 232 M CB 1.179 33.699 32.600 -0.134 0.000 1.504 232 M HN 0.528 nan 8.290 nan 0.000 0.419 233 L N 7.537 128.655 121.223 -0.175 0.000 2.584 233 L HA 0.177 4.518 4.340 0.002 0.000 0.272 233 L C -2.041 174.750 176.870 -0.131 0.000 1.195 233 L CA -0.350 54.420 54.840 -0.117 0.000 0.920 233 L CB -0.201 41.827 42.059 -0.052 0.000 1.173 233 L HN 0.424 nan 8.230 nan 0.000 0.489 234 P HA -0.005 nan 4.420 nan 0.000 0.269 234 P C 0.074 177.369 177.300 -0.009 0.000 1.211 234 P CA -0.035 63.019 63.100 -0.078 0.000 0.781 234 P CB 0.545 32.208 31.700 -0.061 0.000 0.877 235 D N 0.449 120.848 120.400 -0.001 0.000 2.117 235 D HA -0.200 4.441 4.640 0.002 0.000 0.197 235 D C 1.407 177.742 176.300 0.058 0.000 0.987 235 D CA 1.541 55.557 54.000 0.027 0.000 0.829 235 D CB -0.397 40.413 40.800 0.017 0.000 0.961 235 D HN 0.435 nan 8.370 nan 0.000 0.460 236 D N -0.402 120.034 120.400 0.060 0.000 2.123 236 D HA -0.152 4.489 4.640 0.002 0.000 0.196 236 D C 1.464 177.845 176.300 0.135 0.000 0.992 236 D CA 1.378 55.431 54.000 0.088 0.000 0.833 236 D CB -0.011 40.841 40.800 0.087 0.000 0.954 236 D HN 0.199 nan 8.370 nan 0.000 0.455 237 D N -0.254 120.241 120.400 0.159 0.000 2.117 237 D HA -0.112 4.529 4.640 0.002 0.000 0.198 237 D C 2.354 178.840 176.300 0.311 0.000 0.982 237 D CA 0.551 54.715 54.000 0.273 0.000 0.828 237 D CB -0.278 40.678 40.800 0.261 0.000 0.967 237 D HN 0.175 nan 8.370 nan 0.000 0.464 238 V N 1.335 121.365 119.914 0.193 0.000 2.282 238 V HA -0.299 3.822 4.120 0.002 0.000 0.249 238 V C 2.605 178.808 176.094 0.183 0.000 1.057 238 V CA 1.801 64.212 62.300 0.186 0.000 1.032 238 V CB -0.547 31.342 31.823 0.110 0.000 0.645 238 V HN 0.176 nan 8.190 nan 0.000 0.447 239 Q N -0.472 119.412 119.800 0.140 0.000 2.084 239 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 239 Q C 2.351 178.423 176.000 0.120 0.000 0.978 239 Q CA 1.684 57.555 55.803 0.113 0.000 0.844 239 Q CB -0.540 28.248 28.738 0.085 0.000 0.898 239 Q HN 0.744 nan 8.270 nan 0.000 0.426 240 G N 0.726 109.613 108.800 0.145 0.000 2.421 240 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 240 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 240 G C 1.318 176.293 174.900 0.124 0.000 1.171 240 G CA 0.620 45.793 45.100 0.123 0.000 0.775 240 G HN 0.305 nan 8.290 nan 0.000 0.543 241 I N 0.314 121.018 120.570 0.223 0.000 2.676 241 I HA -0.019 4.152 4.170 0.002 0.000 0.259 241 I C 2.712 178.980 176.117 0.252 0.000 1.194 241 I CA 0.975 62.435 61.300 0.266 0.000 1.473 241 I CB 0.009 38.278 38.000 0.449 0.000 1.096 241 I HN 0.214 nan 8.210 nan 0.000 0.443 242 Q N -0.719 119.199 119.800 0.197 0.000 2.212 242 Q HA -0.102 4.239 4.340 0.002 0.000 0.199 242 Q C 2.257 178.305 176.000 0.081 0.000 0.950 242 Q CA 1.341 57.237 55.803 0.156 0.000 0.863 242 Q CB -0.129 28.692 28.738 0.138 0.000 0.944 242 Q HN 0.625 nan 8.270 nan 0.000 0.465 243 S N -0.018 115.712 115.700 0.051 0.000 2.500 243 S HA -0.089 4.382 4.470 0.002 0.000 0.239 243 S C 1.630 176.186 174.600 -0.073 0.000 0.989 243 S CA 0.799 59.000 58.200 0.001 0.000 0.951 243 S CB -0.063 63.141 63.200 0.007 0.000 0.759 243 S HN 0.274 nan 8.310 nan 0.000 0.523 244 L N -2.008 119.129 121.223 -0.144 0.000 2.433 244 L HA 0.338 4.679 4.340 0.002 0.000 0.200 244 L C 1.484 178.063 176.870 -0.486 0.000 1.059 244 L CA 0.475 55.054 54.840 -0.434 0.000 0.835 244 L CB 0.049 41.656 42.059 -0.753 0.000 1.076 244 L HN 0.250 nan 8.230 nan 0.000 0.481 245 Y N -0.322 120.020 120.300 0.071 0.000 2.453 245 Y HA 0.489 5.041 4.550 0.003 0.000 0.247 245 Y C 1.253 177.194 175.900 0.068 0.000 1.124 245 Y CA -0.032 58.112 58.100 0.073 0.000 1.243 245 Y CB 0.215 38.728 38.460 0.090 0.000 1.213 245 Y HN 0.130 nan 8.280 nan 0.000 0.523 246 G N 1.611 110.515 108.800 0.173 0.000 2.796 246 G HA2 -0.206 3.755 3.960 0.002 0.000 0.226 246 G HA3 -0.206 3.755 3.960 0.002 0.000 0.226 246 G C -2.898 172.092 174.900 0.150 0.000 1.381 246 G CA -0.893 44.286 45.100 0.132 0.000 0.867 246 G HN 0.023 nan 8.290 nan 0.000 0.552 247 P HA 0.493 nan 4.420 nan 0.000 0.281 247 P C 0.824 178.182 177.300 0.097 0.000 1.249 247 P CA 0.607 63.773 63.100 0.110 0.000 0.810 247 P CB 1.259 33.011 31.700 0.087 0.000 1.008 248 G N 1.273 110.129 108.800 0.093 0.000 2.975 248 G HA2 0.303 4.264 3.960 0.002 0.000 0.159 248 G HA3 0.303 4.264 3.960 0.002 0.000 0.159 248 G C -0.601 174.334 174.900 0.058 0.000 1.525 248 G CA -0.249 44.894 45.100 0.071 0.000 1.075 248 G HN 0.474 nan 8.290 nan 0.000 0.574 249 D N 0.000 120.430 120.400 0.050 0.000 6.856 249 D HA 0.000 4.641 4.640 0.002 0.000 0.175 249 D CA 0.000 54.026 54.000 0.043 0.000 0.868 249 D CB 0.000 40.819 40.800 0.032 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683