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 3c0r_1_A DATA FIRST_RESID 92 DATA SEQUENCE RVLKSTEXSI GGSGENVLSV HPVLDDNSCL FHAIAYGIFK QDSVRDLREX DATA SEQUENCE VSKEVLNNPV KFNDAILDKP NKDYAQWILK XESWGGAIEI GIISDALAVA DATA SEQUENCE IYVVDIDAVK IEKFNEDKFD NYILILFNGI HYDSLTXNEF KTVFNKNQPE DATA SEQUENCE SDDVLTAALQ LASNLKQTGY SFNTH 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.302 176.300 0.003 0.000 0.893 92 R CA 0.000 56.102 56.100 0.004 0.000 0.921 92 R CB 0.000 30.304 30.300 0.006 0.000 0.687 93 V N 3.305 123.221 119.914 0.003 0.000 3.865 93 V HA -0.152 3.969 4.120 0.001 0.000 0.463 93 V C -0.474 175.621 176.094 0.002 0.000 0.682 93 V CA 0.578 62.879 62.300 0.002 0.000 1.913 93 V CB -1.156 30.667 31.823 0.000 0.000 2.326 93 V HN 0.317 nan 8.190 nan 0.000 0.496 94 L N 4.949 126.174 121.223 0.003 0.000 2.397 94 L HA 0.400 4.741 4.340 0.001 0.000 0.271 94 L C 0.796 177.665 176.870 -0.002 0.000 1.148 94 L CA -0.148 54.694 54.840 0.004 0.000 0.825 94 L CB 0.624 42.688 42.059 0.008 0.000 1.117 94 L HN 0.536 nan 8.230 nan 0.000 0.456 95 K N 0.511 120.908 120.400 -0.004 0.000 2.118 95 K HA 0.112 4.432 4.320 0.001 0.000 0.240 95 K C 1.270 177.860 176.600 -0.017 0.000 1.035 95 K CA 0.085 56.364 56.287 -0.013 0.000 0.899 95 K CB 0.650 33.141 32.500 -0.016 0.000 1.085 95 K HN 0.696 nan 8.250 nan 0.000 0.498 96 S N -0.796 114.887 115.700 -0.029 0.000 2.419 96 S HA -0.175 4.296 4.470 0.001 0.000 0.235 96 S C 1.505 176.078 174.600 -0.044 0.000 1.019 96 S CA 1.736 59.914 58.200 -0.036 0.000 0.982 96 S CB -0.744 62.426 63.200 -0.051 0.000 0.789 96 S HN 0.774 nan 8.310 nan 0.000 0.490 97 T N -1.591 112.933 114.554 -0.049 0.000 3.186 97 T HA 0.435 4.786 4.350 0.001 0.000 0.257 97 T C 0.095 174.789 174.700 -0.009 0.000 1.029 97 T CA -0.596 61.475 62.100 -0.049 0.000 0.916 97 T CB -0.034 68.789 68.868 -0.076 0.000 1.041 97 T HN 0.494 nan 8.240 nan 0.000 0.562 101 I N 4.230 124.818 120.570 0.031 0.000 2.362 101 I HA 0.628 4.799 4.170 0.001 0.000 0.289 101 I C 1.144 177.278 176.117 0.028 0.000 0.994 101 I CA 0.137 61.454 61.300 0.028 0.000 1.158 101 I CB 0.990 39.013 38.000 0.038 0.000 1.315 101 I HN 1.125 nan 8.210 nan 0.000 0.451 102 G N 4.533 113.347 108.800 0.024 0.000 2.601 102 G HA2 -0.219 3.742 3.960 0.001 0.000 0.261 102 G HA3 -0.219 3.742 3.960 0.001 0.000 0.261 102 G C 0.660 175.573 174.900 0.021 0.000 1.289 102 G CA 0.075 45.189 45.100 0.024 0.000 0.920 102 G HN 0.951 nan 8.290 nan 0.000 0.571 103 G N -1.061 107.751 108.800 0.021 0.000 2.939 103 G HA2 0.389 4.350 3.960 0.001 0.000 0.216 103 G HA3 0.389 4.350 3.960 0.001 0.000 0.216 103 G C 1.943 176.853 174.900 0.017 0.000 1.125 103 G CA 1.409 46.520 45.100 0.017 0.000 0.766 103 G HN 1.926 nan 8.290 nan 0.000 0.541 104 S N 0.171 115.883 115.700 0.019 0.000 2.442 104 S HA 0.206 4.677 4.470 0.001 0.000 0.236 104 S C 2.136 176.746 174.600 0.016 0.000 1.007 104 S CA 1.277 59.488 58.200 0.018 0.000 0.965 104 S CB -0.461 62.752 63.200 0.021 0.000 0.773 104 S HN 1.475 nan 8.310 nan 0.000 0.504 105 G N 0.799 109.610 108.800 0.018 0.000 2.166 105 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 105 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 105 G C 0.525 175.434 174.900 0.015 0.000 0.986 105 G CA 0.685 45.795 45.100 0.016 0.000 0.683 105 G HN 0.625 nan 8.290 nan 0.000 0.527 106 E N -0.371 119.840 120.200 0.018 0.000 2.216 106 E HA 0.059 4.410 4.350 0.001 0.000 0.192 106 E C 0.642 177.257 176.600 0.024 0.000 0.973 106 E CA 0.129 56.539 56.400 0.016 0.000 0.851 106 E CB 0.162 29.870 29.700 0.014 0.000 0.804 106 E HN 0.484 nan 8.360 nan 0.000 0.477 107 N N 0.821 119.543 118.700 0.037 0.000 2.399 107 N HA 0.279 5.020 4.740 0.001 0.000 0.295 107 N C -1.076 174.468 175.510 0.058 0.000 1.048 107 N CA -0.224 52.860 53.050 0.056 0.000 0.886 107 N CB 2.601 41.132 38.487 0.074 0.000 1.185 107 N HN -0.192 nan 8.380 nan 0.000 0.487 108 V N 2.175 122.132 119.914 0.071 0.000 2.588 108 V HA 0.357 4.478 4.120 0.001 0.000 0.304 108 V C -0.327 175.823 176.094 0.093 0.000 1.042 108 V CA -0.859 61.481 62.300 0.068 0.000 0.877 108 V CB 2.168 34.024 31.823 0.055 0.000 0.996 108 V HN 0.466 nan 8.190 nan 0.000 0.425 109 L N 5.054 126.325 121.223 0.080 0.000 2.289 109 L HA 0.815 5.156 4.340 0.001 0.000 0.285 109 L C 0.252 177.176 176.870 0.090 0.000 1.049 109 L CA 0.778 55.676 54.840 0.097 0.000 0.804 109 L CB 1.617 43.713 42.059 0.061 0.000 1.195 109 L HN 0.919 nan 8.230 nan 0.000 0.428 110 S N 3.097 118.866 115.700 0.115 0.000 2.618 110 S HA 0.686 5.157 4.470 0.001 0.000 0.277 110 S C -0.860 173.809 174.600 0.115 0.000 1.138 110 S CA -0.948 57.309 58.200 0.094 0.000 0.844 110 S CB 1.372 64.620 63.200 0.080 0.000 1.127 110 S HN 0.356 nan 8.310 nan 0.000 0.474 111 V N 3.252 123.212 119.914 0.076 0.000 2.508 111 V HA 0.237 4.358 4.120 0.001 0.000 0.281 111 V C 0.399 176.543 176.094 0.083 0.000 1.041 111 V CA -0.130 62.218 62.300 0.079 0.000 1.016 111 V CB 0.258 32.085 31.823 0.006 0.000 0.984 111 V HN 0.960 nan 8.190 nan 0.000 0.478 112 H N 7.163 126.241 119.070 0.014 0.000 2.661 112 H HA 0.361 4.918 4.556 0.002 0.000 0.290 112 H C -2.636 172.639 175.328 -0.088 0.000 1.082 112 H CA -2.242 53.759 56.048 -0.078 0.000 1.234 112 H CB 1.758 31.417 29.762 -0.172 0.000 1.387 112 H HN 0.435 nan 8.280 nan 0.000 0.476 113 P HA -0.013 nan 4.420 nan 0.000 0.271 113 P C -0.398 176.785 177.300 -0.196 0.000 1.216 113 P CA -0.201 62.802 63.100 -0.161 0.000 0.776 113 P CB 1.277 32.880 31.700 -0.163 0.000 0.881 114 V N 2.147 122.074 119.914 0.021 0.000 2.919 114 V HA 0.500 4.621 4.120 0.001 0.000 0.316 114 V C -0.300 175.834 176.094 0.068 0.000 1.077 114 V CA -1.420 60.877 62.300 -0.006 0.000 0.977 114 V CB 1.612 33.462 31.823 0.046 0.000 1.039 114 V HN 0.262 nan 8.190 nan 0.000 0.441 115 L N 2.360 123.532 121.223 -0.085 0.000 2.540 115 L HA 0.283 4.624 4.340 0.001 0.000 0.276 115 L C 0.665 177.621 176.870 0.143 0.000 1.212 115 L CA 0.771 55.591 54.840 -0.034 0.000 0.893 115 L CB 0.093 42.057 42.059 -0.159 0.000 1.138 115 L HN 0.983 nan 8.230 nan 0.000 0.491 116 D N 1.966 122.442 120.400 0.128 0.000 2.885 116 D HA 0.067 4.708 4.640 0.001 0.000 0.234 116 D C -0.299 176.058 176.300 0.094 0.000 1.129 116 D CA -0.219 53.864 54.000 0.137 0.000 0.991 116 D CB -0.262 40.509 40.800 -0.049 0.000 1.137 116 D HN 0.633 nan 8.370 nan 0.000 0.459 117 D N -1.624 118.854 120.400 0.130 0.000 2.511 117 D HA 0.099 4.740 4.640 0.001 0.000 0.276 117 D C 0.542 176.887 176.300 0.075 0.000 1.220 117 D CA -0.614 53.457 54.000 0.119 0.000 1.077 117 D CB 0.138 41.033 40.800 0.160 0.000 1.126 117 D HN 0.003 nan 8.370 nan 0.000 0.583 118 N N -1.587 117.160 118.700 0.078 0.000 2.461 118 N HA 0.029 4.769 4.740 0.001 0.000 0.188 118 N C 0.179 175.682 175.510 -0.011 0.000 1.134 118 N CA 0.100 53.164 53.050 0.023 0.000 0.878 118 N CB 0.196 38.821 38.487 0.230 0.000 0.972 118 N HN 0.147 nan 8.380 nan 0.000 0.456 119 S N -0.074 115.640 115.700 0.024 0.000 2.583 119 S HA 0.044 4.515 4.470 0.001 0.000 0.239 119 S C 1.831 176.404 174.600 -0.045 0.000 0.966 119 S CA -0.460 57.746 58.200 0.011 0.000 0.973 119 S CB -0.357 62.726 63.200 -0.196 0.000 0.794 119 S HN 0.600 nan 8.310 nan 0.000 0.463 120 C N 0.322 119.641 119.300 0.031 0.000 2.425 120 C HA -0.015 4.446 4.460 0.001 0.000 0.277 120 C C 2.336 177.294 174.990 -0.053 0.000 1.280 120 C CA 0.264 59.342 59.018 0.100 0.000 1.744 120 C CB -1.577 26.144 27.740 -0.032 0.000 1.989 120 C HN 0.511 nan 8.230 nan 0.000 0.491 121 L N 0.930 122.013 121.223 -0.233 0.000 2.013 121 L HA -0.022 4.319 4.340 0.001 0.000 0.212 121 L C 2.317 178.848 176.870 -0.566 0.000 1.073 121 L CA 2.146 56.622 54.840 -0.607 0.000 0.753 121 L CB -1.060 40.445 42.059 -0.924 0.000 0.890 121 L HN 0.314 nan 8.230 nan 0.000 0.432 122 F N -0.836 118.977 119.950 -0.228 0.000 2.146 122 F HA -0.159 4.369 4.527 0.001 0.000 0.298 122 F C 2.642 178.379 175.800 -0.105 0.000 1.096 122 F CA 1.526 59.410 58.000 -0.193 0.000 1.275 122 F CB -1.043 37.819 39.000 -0.231 0.000 1.008 122 F HN 0.211 nan 8.300 nan 0.000 0.480 123 H N -0.046 119.107 119.070 0.139 0.000 2.352 123 H HA -0.098 4.459 4.556 0.001 0.000 0.299 123 H C 2.343 177.736 175.328 0.108 0.000 1.097 123 H CA 1.452 57.572 56.048 0.119 0.000 1.311 123 H CB -0.780 29.036 29.762 0.090 0.000 1.377 123 H HN 0.291 nan 8.280 nan 0.000 0.504 124 A N 0.881 123.801 122.820 0.167 0.000 1.898 124 A HA -0.084 4.237 4.320 0.001 0.000 0.216 124 A C 2.722 180.348 177.584 0.071 0.000 1.181 124 A CA 1.119 53.230 52.037 0.123 0.000 0.620 124 A CB -0.707 18.331 19.000 0.063 0.000 0.819 124 A HN 0.273 nan 8.150 nan 0.000 0.442 125 I N -0.197 120.347 120.570 -0.043 0.000 2.179 125 I HA -0.274 3.897 4.170 0.001 0.000 0.242 125 I C 2.998 179.057 176.117 -0.096 0.000 1.088 125 I CA 1.031 62.272 61.300 -0.099 0.000 1.357 125 I CB -0.360 37.543 38.000 -0.161 0.000 1.051 125 I HN 0.354 nan 8.210 nan 0.000 0.409 126 A N 0.228 123.061 122.820 0.023 0.000 1.883 126 A HA -0.312 4.009 4.320 0.001 0.000 0.217 126 A C 2.318 179.936 177.584 0.058 0.000 1.186 126 A CA 1.839 53.933 52.037 0.094 0.000 0.624 126 A CB -1.181 17.973 19.000 0.257 0.000 0.822 126 A HN 0.523 nan 8.150 nan 0.000 0.444 127 Y N 0.795 121.102 120.300 0.012 0.000 2.165 127 Y HA -0.101 4.450 4.550 0.002 0.000 0.286 127 Y C 2.498 178.325 175.900 -0.122 0.000 1.155 127 Y CA 1.520 59.597 58.100 -0.039 0.000 1.164 127 Y CB -0.780 37.660 38.460 -0.033 0.000 0.978 127 Y HN 0.238 nan 8.280 nan 0.000 0.513 128 G N 0.162 108.886 108.800 -0.127 0.000 2.440 128 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 128 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 128 G C 1.528 176.214 174.900 -0.356 0.000 1.154 128 G CA 1.550 46.512 45.100 -0.230 0.000 0.767 128 G HN 0.513 nan 8.290 nan 0.000 0.552 129 I N -1.872 118.441 120.570 -0.429 0.000 3.339 129 I HA 0.265 4.436 4.170 0.001 0.000 0.285 129 I C 1.303 177.155 176.117 -0.442 0.000 1.201 129 I CA 0.297 61.266 61.300 -0.552 0.000 1.434 129 I CB 0.201 37.668 38.000 -0.888 0.000 1.152 129 I HN -0.012 nan 8.210 nan 0.000 0.443 130 F N 0.978 120.828 119.950 -0.166 0.000 2.682 130 F HA 0.303 4.831 4.527 0.001 0.000 0.308 130 F C 1.111 176.802 175.800 -0.181 0.000 1.093 130 F CA -0.977 56.938 58.000 -0.141 0.000 1.244 130 F CB -0.372 38.579 39.000 -0.082 0.000 1.052 130 F HN -0.187 nan 8.300 nan 0.000 0.573 131 K N 1.233 121.528 120.400 -0.175 0.000 2.817 131 K HA -0.298 4.023 4.320 0.001 0.000 0.241 131 K C 0.220 176.791 176.600 -0.048 0.000 0.931 131 K CA 1.074 57.138 56.287 -0.372 0.000 0.696 131 K CB -0.924 31.252 32.500 -0.540 0.000 1.235 131 K HN 0.541 nan 8.250 nan 0.000 0.483 132 Q N 0.298 120.156 119.800 0.097 0.000 2.263 132 Q HA 0.171 4.512 4.340 0.001 0.000 0.262 132 Q C -1.529 174.572 176.000 0.169 0.000 0.984 132 Q CA -0.805 55.072 55.803 0.124 0.000 0.813 132 Q CB 1.624 30.398 28.738 0.060 0.000 1.299 132 Q HN 0.067 nan 8.270 nan 0.000 0.428 133 D N 2.304 122.804 120.400 0.167 0.000 2.489 133 D HA 0.055 4.696 4.640 0.001 0.000 0.237 133 D C -0.692 175.693 176.300 0.141 0.000 1.212 133 D CA 0.530 54.653 54.000 0.205 0.000 1.058 133 D CB 0.351 41.284 40.800 0.221 0.000 1.098 133 D HN 0.384 nan 8.370 nan 0.000 0.509 134 S N 2.610 118.398 115.700 0.145 0.000 2.979 134 S HA 0.132 4.602 4.470 0.001 0.000 0.210 134 S C 1.503 176.125 174.600 0.036 0.000 1.364 134 S CA -0.667 57.564 58.200 0.052 0.000 1.208 134 S CB -0.065 63.113 63.200 -0.037 0.000 1.167 134 S HN 0.289 nan 8.310 nan 0.000 0.519 135 V N 2.874 122.784 119.914 -0.006 0.000 2.261 135 V HA -0.158 3.963 4.120 0.001 0.000 0.246 135 V C 2.929 178.883 176.094 -0.233 0.000 1.047 135 V CA 1.930 64.151 62.300 -0.131 0.000 1.015 135 V CB -0.586 31.106 31.823 -0.218 0.000 0.642 135 V HN 0.654 nan 8.190 nan 0.000 0.446 136 R N 0.287 120.683 120.500 -0.174 0.000 2.096 136 R HA -0.202 4.139 4.340 0.001 0.000 0.235 136 R C 1.817 178.016 176.300 -0.168 0.000 1.127 136 R CA 2.222 58.210 56.100 -0.187 0.000 0.968 136 R CB -0.766 29.458 30.300 -0.127 0.000 0.861 136 R HN 0.503 nan 8.270 nan 0.000 0.440 137 D N 1.037 121.364 120.400 -0.122 0.000 2.097 137 D HA -0.121 4.520 4.640 0.001 0.000 0.197 137 D C 2.186 178.442 176.300 -0.074 0.000 0.984 137 D CA 1.253 55.196 54.000 -0.096 0.000 0.826 137 D CB -0.249 40.489 40.800 -0.102 0.000 0.973 137 D HN 0.258 nan 8.370 nan 0.000 0.460 138 L N 0.469 121.664 121.223 -0.046 0.000 2.046 138 L HA -0.131 4.210 4.340 0.001 0.000 0.208 138 L C 2.641 179.441 176.870 -0.116 0.000 1.077 138 L CA 1.070 55.920 54.840 0.017 0.000 0.747 138 L CB -0.332 41.836 42.059 0.181 0.000 0.896 138 L HN -0.071 nan 8.230 nan 0.000 0.432 139 R N 0.020 120.279 120.500 -0.403 0.000 2.105 139 R HA -0.112 4.229 4.340 0.001 0.000 0.239 139 R C 0.897 177.075 176.300 -0.204 0.000 1.135 139 R CA 0.881 56.704 56.100 -0.461 0.000 0.967 139 R CB -0.227 29.713 30.300 -0.600 0.000 0.861 139 R HN 0.489 nan 8.270 nan 0.000 0.442 143 S N 0.531 116.235 115.700 0.008 0.000 2.378 143 S HA -0.391 4.080 4.470 0.001 0.000 0.229 143 S C 1.931 176.538 174.600 0.011 0.000 1.052 143 S CA 3.061 61.276 58.200 0.025 0.000 1.084 143 S CB -0.330 62.867 63.200 -0.004 0.000 0.950 143 S HN 0.535 nan 8.310 nan 0.000 0.440 144 K N 0.353 120.750 120.400 -0.004 0.000 2.044 144 K HA -0.206 4.115 4.320 0.001 0.000 0.210 144 K C 2.192 178.793 176.600 0.000 0.000 1.049 144 K CA 1.986 58.274 56.287 0.002 0.000 0.927 144 K CB -0.367 32.133 32.500 -0.001 0.000 0.713 144 K HN 0.362 nan 8.250 nan 0.000 0.443 145 E N 0.274 120.457 120.200 -0.028 0.000 2.150 145 E HA -0.102 4.248 4.350 0.001 0.000 0.193 145 E C 1.712 178.252 176.600 -0.100 0.000 0.985 145 E CA 0.968 57.343 56.400 -0.041 0.000 0.814 145 E CB -0.019 29.639 29.700 -0.069 0.000 0.752 145 E HN 0.196 nan 8.360 nan 0.000 0.466 146 V N 0.564 120.375 119.914 -0.172 0.000 2.343 146 V HA -0.245 3.876 4.120 0.001 0.000 0.247 146 V C 2.401 178.523 176.094 0.047 0.000 1.051 146 V CA 1.727 63.938 62.300 -0.149 0.000 1.036 146 V CB -0.480 31.319 31.823 -0.041 0.000 0.654 146 V HN 0.283 nan 8.190 nan 0.000 0.451 147 L N -0.009 121.245 121.223 0.051 0.000 2.044 147 L HA -0.081 4.260 4.340 0.001 0.000 0.205 147 L C 2.010 178.925 176.870 0.074 0.000 1.075 147 L CA 1.290 56.171 54.840 0.067 0.000 0.747 147 L CB -0.690 41.401 42.059 0.052 0.000 0.903 147 L HN 0.312 nan 8.230 nan 0.000 0.435 148 N N 0.657 119.398 118.700 0.068 0.000 2.626 148 N HA -0.105 4.636 4.740 0.001 0.000 0.193 148 N C 0.023 175.596 175.510 0.105 0.000 1.213 148 N CA 0.619 53.713 53.050 0.073 0.000 0.914 148 N CB -0.354 38.169 38.487 0.061 0.000 0.994 148 N HN 0.387 nan 8.380 nan 0.000 0.447 149 N N -0.853 117.937 118.700 0.150 0.000 2.805 149 N HA 0.120 4.861 4.740 0.001 0.000 0.216 149 N C -2.593 173.053 175.510 0.227 0.000 1.447 149 N CA -0.846 52.321 53.050 0.194 0.000 0.785 149 N CB 0.898 39.551 38.487 0.276 0.000 1.458 149 N HN -0.177 nan 8.380 nan 0.000 0.547 150 P HA -0.001 nan 4.420 nan 0.000 0.233 150 P C 1.263 178.602 177.300 0.065 0.000 1.167 150 P CA 0.326 63.494 63.100 0.114 0.000 0.770 150 P CB 0.543 32.287 31.700 0.074 0.000 0.837 151 V N 0.424 120.360 119.914 0.036 0.000 2.255 151 V HA -0.208 3.913 4.120 0.001 0.000 0.243 151 V C 2.532 178.578 176.094 -0.081 0.000 1.038 151 V CA 1.762 64.052 62.300 -0.016 0.000 1.008 151 V CB -0.915 30.896 31.823 -0.020 0.000 0.645 151 V HN 0.090 nan 8.190 nan 0.000 0.449 152 K N -0.044 120.259 120.400 -0.161 0.000 1.985 152 K HA -0.123 4.198 4.320 0.001 0.000 0.210 152 K C 0.963 177.283 176.600 -0.465 0.000 1.047 152 K CA 1.679 57.716 56.287 -0.415 0.000 0.932 152 K CB -0.197 31.875 32.500 -0.714 0.000 0.716 152 K HN 0.406 nan 8.250 nan 0.000 0.439 153 F N 2.542 122.477 119.950 -0.025 0.000 2.733 153 F HA 0.125 4.652 4.527 0.001 0.000 0.344 153 F C 0.177 175.938 175.800 -0.065 0.000 1.179 153 F CA -1.114 56.850 58.000 -0.060 0.000 1.316 153 F CB -0.880 38.080 39.000 -0.065 0.000 1.577 153 F HN 0.180 nan 8.300 nan 0.000 0.591 154 N N -1.085 117.631 118.700 0.027 0.000 2.285 154 N HA 0.010 4.751 4.740 0.001 0.000 0.262 154 N C 0.785 176.296 175.510 0.001 0.000 1.299 154 N CA -0.282 52.778 53.050 0.015 0.000 0.930 154 N CB 0.511 38.991 38.487 -0.012 0.000 1.157 154 N HN 0.109 nan 8.380 nan 0.000 0.532 155 D N -1.081 119.318 120.400 -0.001 0.000 2.144 155 D HA -0.122 4.519 4.640 0.001 0.000 0.200 155 D C 1.706 177.993 176.300 -0.021 0.000 0.978 155 D CA 1.527 55.522 54.000 -0.008 0.000 0.833 155 D CB -0.423 40.377 40.800 0.001 0.000 0.961 155 D HN 0.660 nan 8.370 nan 0.000 0.470 156 A N 1.506 124.314 122.820 -0.020 0.000 1.898 156 A HA -0.122 4.199 4.320 0.001 0.000 0.216 156 A C 2.251 179.818 177.584 -0.028 0.000 1.181 156 A CA 0.709 52.733 52.037 -0.023 0.000 0.620 156 A CB -0.407 18.579 19.000 -0.022 0.000 0.819 156 A HN 0.079 nan 8.150 nan 0.000 0.442 157 I N -0.030 120.521 120.570 -0.032 0.000 2.179 157 I HA -0.211 3.960 4.170 0.001 0.000 0.242 157 I C 2.340 178.434 176.117 -0.039 0.000 1.088 157 I CA 1.389 62.671 61.300 -0.030 0.000 1.357 157 I CB -1.225 36.753 38.000 -0.037 0.000 1.051 157 I HN 0.290 nan 8.210 nan 0.000 0.409 158 L N -0.110 121.061 121.223 -0.086 0.000 2.313 158 L HA -0.099 4.242 4.340 0.001 0.000 0.214 158 L C 0.891 177.703 176.870 -0.096 0.000 1.119 158 L CA 0.614 55.327 54.840 -0.211 0.000 0.809 158 L CB -0.367 41.454 42.059 -0.396 0.000 0.933 158 L HN 0.259 nan 8.230 nan 0.000 0.449 159 D N 0.600 120.969 120.400 -0.052 0.000 2.981 159 D HA -0.234 4.407 4.640 0.001 0.000 0.223 159 D C 0.170 176.449 176.300 -0.035 0.000 1.151 159 D CA 1.079 55.059 54.000 -0.033 0.000 0.827 159 D CB -0.506 40.279 40.800 -0.025 0.000 1.101 159 D HN 0.462 nan 8.370 nan 0.000 0.426 160 K N -0.937 119.450 120.400 -0.021 0.000 2.598 160 K HA 0.463 4.784 4.320 0.001 0.000 0.271 160 K C -3.011 173.605 176.600 0.027 0.000 0.947 160 K CA -1.543 54.744 56.287 -0.001 0.000 0.854 160 K CB 1.431 33.945 32.500 0.024 0.000 1.401 160 K HN -0.287 nan 8.250 nan 0.000 0.415 161 P HA -0.077 nan 4.420 nan 0.000 0.262 161 P C 0.035 177.386 177.300 0.086 0.000 1.182 161 P CA 0.218 63.346 63.100 0.045 0.000 0.761 161 P CB 0.516 32.240 31.700 0.039 0.000 0.795 162 N N 5.460 124.203 118.700 0.073 0.000 2.027 162 N HA -0.259 4.482 4.740 0.001 0.000 0.200 162 N C 1.429 177.026 175.510 0.145 0.000 1.042 162 N CA 2.358 55.467 53.050 0.098 0.000 0.871 162 N CB -0.109 38.425 38.487 0.079 0.000 1.063 162 N HN 0.457 nan 8.380 nan 0.000 0.438 163 K N -0.252 120.213 120.400 0.108 0.000 2.057 163 K HA -0.125 4.196 4.320 0.001 0.000 0.207 163 K C 1.353 178.026 176.600 0.121 0.000 1.049 163 K CA 1.616 57.965 56.287 0.104 0.000 0.931 163 K CB -0.361 32.181 32.500 0.070 0.000 0.714 163 K HN 0.068 nan 8.250 nan 0.000 0.440 164 D N 0.623 121.092 120.400 0.115 0.000 2.123 164 D HA -0.185 4.456 4.640 0.001 0.000 0.196 164 D C 1.807 178.212 176.300 0.175 0.000 0.992 164 D CA 1.094 55.163 54.000 0.115 0.000 0.833 164 D CB -0.432 40.412 40.800 0.073 0.000 0.954 164 D HN 0.327 nan 8.370 nan 0.000 0.455 165 Y N 1.278 121.630 120.300 0.086 0.000 2.145 165 Y HA -0.184 4.367 4.550 0.001 0.000 0.286 165 Y C 2.288 178.326 175.900 0.231 0.000 1.145 165 Y CA 1.823 60.013 58.100 0.151 0.000 1.148 165 Y CB -0.251 38.264 38.460 0.091 0.000 0.981 165 Y HN -0.040 nan 8.280 nan 0.000 0.507 166 A N -0.098 122.903 122.820 0.303 0.000 1.972 166 A HA -0.186 4.135 4.320 0.001 0.000 0.219 166 A C 2.016 179.653 177.584 0.089 0.000 1.169 166 A CA 1.630 53.780 52.037 0.188 0.000 0.635 166 A CB -0.441 18.646 19.000 0.145 0.000 0.810 166 A HN 0.556 nan 8.150 nan 0.000 0.446 167 Q N -1.642 118.217 119.800 0.099 0.000 2.096 167 Q HA -0.170 4.171 4.340 0.001 0.000 0.197 167 Q C 1.869 177.904 176.000 0.059 0.000 0.964 167 Q CA 1.380 57.220 55.803 0.062 0.000 0.838 167 Q CB -0.713 28.067 28.738 0.071 0.000 0.906 167 Q HN 0.885 nan 8.270 nan 0.000 0.444 168 W N 1.893 123.125 121.300 -0.114 0.000 2.315 168 W HA -0.231 4.430 4.660 0.001 0.000 0.323 168 W C 1.939 178.348 176.519 -0.184 0.000 1.233 168 W CA 1.486 58.738 57.345 -0.156 0.000 1.267 168 W CB -0.550 28.778 29.460 -0.220 0.000 1.160 168 W HN 0.145 nan 8.180 nan 0.000 0.474 169 I N 0.926 121.349 120.570 -0.246 0.000 2.800 169 I HA -0.225 3.946 4.170 0.001 0.000 0.266 169 I C 1.876 177.793 176.117 -0.333 0.000 1.249 169 I CA 1.430 62.480 61.300 -0.416 0.000 1.458 169 I CB -0.520 37.374 38.000 -0.177 0.000 1.093 169 I HN 0.106 nan 8.210 nan 0.000 0.466 170 L N -0.621 120.457 121.223 -0.241 0.000 2.418 170 L HA 0.004 4.345 4.340 0.001 0.000 0.218 170 L C 1.411 178.139 176.870 -0.237 0.000 1.125 170 L CA 0.241 54.952 54.840 -0.215 0.000 0.835 170 L CB -0.486 41.497 42.059 -0.127 0.000 0.953 170 L HN 0.066 nan 8.230 nan 0.000 0.454 174 S N 1.791 117.372 115.700 -0.197 0.000 2.474 174 S HA 0.221 4.692 4.470 0.001 0.000 0.276 174 S C -0.661 173.912 174.600 -0.045 0.000 1.227 174 S CA -0.535 57.383 58.200 -0.470 0.000 1.050 174 S CB 0.115 62.494 63.200 -1.370 0.000 0.939 174 S HN 0.106 nan 8.310 nan 0.000 0.490 175 W N 2.584 123.810 121.300 -0.123 0.000 2.304 175 W HA 0.460 5.121 4.660 0.001 0.000 0.313 175 W C 0.930 177.491 176.519 0.069 0.000 1.323 175 W CA -1.042 56.335 57.345 0.053 0.000 1.223 175 W CB -0.118 29.437 29.460 0.159 0.000 1.237 175 W HN 0.730 nan 8.180 nan 0.000 0.535 176 G N 1.288 110.181 108.800 0.154 0.000 2.476 176 G HA2 0.594 4.555 3.960 0.001 0.000 0.269 176 G HA3 0.594 4.555 3.960 0.001 0.000 0.269 176 G C -0.119 174.780 174.900 -0.002 0.000 1.195 176 G CA -0.034 45.042 45.100 -0.039 0.000 0.843 176 G HN 0.672 nan 8.290 nan 0.000 0.545 177 G N -0.883 107.930 108.800 0.021 0.000 3.085 177 G HA2 0.581 4.542 3.960 0.001 0.000 0.264 177 G HA3 0.581 4.542 3.960 0.001 0.000 0.264 177 G C 1.086 175.942 174.900 -0.072 0.000 1.206 177 G CA 0.525 45.644 45.100 0.033 0.000 0.809 177 G HN 1.049 nan 8.290 nan 0.000 0.592 178 A N -0.541 122.285 122.820 0.010 0.000 1.940 178 A HA 0.032 4.353 4.320 0.001 0.000 0.219 178 A C 2.343 179.952 177.584 0.042 0.000 1.176 178 A CA 1.664 53.704 52.037 0.006 0.000 0.631 178 A CB -0.670 18.499 19.000 0.282 0.000 0.814 178 A HN 0.508 nan 8.150 nan 0.000 0.446 179 I N -0.556 120.091 120.570 0.129 0.000 2.118 179 I HA -0.295 3.875 4.170 0.001 0.000 0.241 179 I C 2.488 178.663 176.117 0.097 0.000 1.070 179 I CA 1.925 63.325 61.300 0.166 0.000 1.327 179 I CB -0.532 37.588 38.000 0.200 0.000 1.034 179 I HN 0.301 nan 8.210 nan 0.000 0.405 180 E N 0.929 121.164 120.200 0.059 0.000 2.106 180 E HA -0.137 4.214 4.350 0.001 0.000 0.192 180 E C 2.106 178.635 176.600 -0.119 0.000 0.984 180 E CA 1.081 57.483 56.400 0.005 0.000 0.806 180 E CB -0.254 29.436 29.700 -0.018 0.000 0.750 180 E HN 0.477 nan 8.360 nan 0.000 0.458 181 I N 0.224 120.626 120.570 -0.280 0.000 2.179 181 I HA -0.181 3.989 4.170 0.001 0.000 0.242 181 I C 2.355 178.305 176.117 -0.279 0.000 1.088 181 I CA 1.323 62.355 61.300 -0.447 0.000 1.357 181 I CB -0.580 36.878 38.000 -0.904 0.000 1.051 181 I HN 0.193 nan 8.210 nan 0.000 0.409 182 G N 1.025 109.742 108.800 -0.138 0.000 2.422 182 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 182 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 182 G C 1.709 176.707 174.900 0.165 0.000 1.146 182 G CA 0.637 45.831 45.100 0.157 0.000 0.769 182 G HN 0.307 nan 8.290 nan 0.000 0.547 183 I N 0.306 120.944 120.570 0.114 0.000 2.233 183 I HA -0.062 4.109 4.170 0.001 0.000 0.243 183 I C 2.622 178.788 176.117 0.083 0.000 1.093 183 I CA 0.689 62.053 61.300 0.106 0.000 1.380 183 I CB -0.144 37.856 38.000 -0.001 0.000 1.067 183 I HN 0.124 nan 8.210 nan 0.000 0.413 184 I N -0.090 120.503 120.570 0.038 0.000 2.286 184 I HA -0.314 3.857 4.170 0.001 0.000 0.248 184 I C 2.774 178.906 176.117 0.025 0.000 1.115 184 I CA 1.348 62.664 61.300 0.026 0.000 1.392 184 I CB -0.369 37.628 38.000 -0.005 0.000 1.065 184 I HN 0.222 nan 8.210 nan 0.000 0.418 185 S N 0.606 116.338 115.700 0.053 0.000 2.359 185 S HA -0.252 4.218 4.470 0.001 0.000 0.224 185 S C 1.865 176.595 174.600 0.217 0.000 1.035 185 S CA 1.909 60.188 58.200 0.133 0.000 1.018 185 S CB -0.296 63.045 63.200 0.236 0.000 0.876 185 S HN 0.371 nan 8.310 nan 0.000 0.448 186 D N 1.139 121.706 120.400 0.277 0.000 2.084 186 D HA -0.039 4.602 4.640 0.001 0.000 0.194 186 D C 2.286 178.685 176.300 0.166 0.000 0.990 186 D CA 1.460 55.661 54.000 0.334 0.000 0.826 186 D CB -0.662 40.302 40.800 0.274 0.000 0.971 186 D HN 0.512 nan 8.370 nan 0.000 0.453 187 A N 0.455 123.336 122.820 0.102 0.000 1.978 187 A HA -0.105 4.216 4.320 0.001 0.000 0.220 187 A C 2.252 179.833 177.584 -0.005 0.000 1.170 187 A CA 0.959 53.029 52.037 0.056 0.000 0.636 187 A CB -0.484 18.552 19.000 0.059 0.000 0.810 187 A HN 0.259 nan 8.150 nan 0.000 0.448 188 L N -1.805 119.382 121.223 -0.060 0.000 2.607 188 L HA 0.313 4.654 4.340 0.001 0.000 0.228 188 L C 1.205 177.895 176.870 -0.300 0.000 1.123 188 L CA 0.279 55.046 54.840 -0.123 0.000 0.890 188 L CB -0.209 41.776 42.059 -0.124 0.000 1.103 188 L HN 0.484 nan 8.230 nan 0.000 0.468 189 A N 0.629 123.131 122.820 -0.531 0.000 2.578 189 A HA -0.122 4.199 4.320 0.001 0.000 0.298 189 A C -0.201 176.656 177.584 -1.211 0.000 1.472 189 A CA 0.486 51.744 52.037 -1.299 0.000 0.734 189 A CB -1.979 16.613 19.000 -0.681 0.000 1.091 189 A HN 0.149 nan 8.150 nan 0.000 0.426 190 V N -0.620 118.787 119.914 -0.844 0.000 2.817 190 V HA 0.723 4.844 4.120 0.001 0.000 0.303 190 V C 0.558 176.762 176.094 0.184 0.000 1.151 190 V CA -0.596 61.567 62.300 -0.228 0.000 0.929 190 V CB 1.767 33.477 31.823 -0.189 0.000 1.030 190 V HN 1.783 nan 8.190 nan 0.000 0.427 191 A N 5.297 128.337 122.820 0.368 0.000 2.366 191 A HA 0.821 5.142 4.320 0.001 0.000 0.249 191 A C -0.411 177.353 177.584 0.299 0.000 1.084 191 A CA -0.133 52.172 52.037 0.445 0.000 0.794 191 A CB 0.277 19.573 19.000 0.493 0.000 1.034 191 A HN 0.753 nan 8.150 nan 0.000 0.491 192 I N 1.675 122.476 120.570 0.384 0.000 2.439 192 I HA 0.248 4.419 4.170 0.001 0.000 0.285 192 I C -1.452 175.001 176.117 0.559 0.000 1.021 192 I CA -0.433 61.048 61.300 0.302 0.000 1.091 192 I CB 1.376 39.431 38.000 0.092 0.000 1.242 192 I HN 0.499 nan 8.210 nan 0.000 0.439 193 Y N 5.459 125.889 120.300 0.217 0.000 2.331 193 Y HA 0.372 4.923 4.550 0.001 0.000 0.338 193 Y C 0.201 176.226 175.900 0.207 0.000 0.976 193 Y CA -1.379 56.826 58.100 0.176 0.000 1.137 193 Y CB 1.677 40.154 38.460 0.029 0.000 1.172 193 Y HN 0.144 nan 8.280 nan 0.000 0.478 194 V N 5.252 125.401 119.914 0.392 0.000 2.368 194 V HA 0.192 4.313 4.120 0.001 0.000 0.266 194 V C 0.005 176.274 176.094 0.291 0.000 1.045 194 V CA -0.860 61.651 62.300 0.351 0.000 0.899 194 V CB 0.859 32.907 31.823 0.375 0.000 1.006 194 V HN 0.473 nan 8.190 nan 0.000 0.470 195 V N 4.574 124.656 119.914 0.280 0.000 2.387 195 V HA 0.173 4.294 4.120 0.001 0.000 0.260 195 V C 0.348 176.581 176.094 0.231 0.000 1.054 195 V CA -0.223 62.208 62.300 0.218 0.000 0.967 195 V CB 1.014 32.953 31.823 0.193 0.000 1.036 195 V HN 0.841 nan 8.190 nan 0.000 0.481 196 D N 4.735 125.259 120.400 0.207 0.000 2.396 196 D HA 0.302 4.943 4.640 0.001 0.000 0.225 196 D C 0.949 177.316 176.300 0.112 0.000 1.121 196 D CA -0.188 53.945 54.000 0.222 0.000 0.853 196 D CB 1.173 42.114 40.800 0.236 0.000 1.043 196 D HN 0.416 nan 8.370 nan 0.000 0.500 197 I N 2.473 123.073 120.570 0.050 0.000 2.163 197 I HA -0.215 3.956 4.170 0.001 0.000 0.240 197 I C 1.874 177.985 176.117 -0.010 0.000 1.081 197 I CA 0.810 62.121 61.300 0.018 0.000 1.353 197 I CB -0.080 37.918 38.000 -0.003 0.000 1.054 197 I HN 0.395 nan 8.210 nan 0.000 0.407 198 D N 1.004 121.373 120.400 -0.052 0.000 2.158 198 D HA -0.197 4.444 4.640 0.001 0.000 0.197 198 D C 1.942 178.246 176.300 0.007 0.000 0.995 198 D CA 1.608 55.583 54.000 -0.040 0.000 0.846 198 D CB 0.110 40.878 40.800 -0.053 0.000 0.941 198 D HN 0.338 nan 8.370 nan 0.000 0.456 199 A N -0.715 122.129 122.820 0.040 0.000 2.195 199 A HA 0.286 4.607 4.320 0.001 0.000 0.210 199 A C 0.868 178.476 177.584 0.039 0.000 1.165 199 A CA 0.400 52.467 52.037 0.050 0.000 0.806 199 A CB 0.258 19.306 19.000 0.079 0.000 0.847 199 A HN 0.208 nan 8.150 nan 0.000 0.482 200 V N 0.435 120.372 119.914 0.039 0.000 5.830 200 V HA -0.214 3.906 4.120 0.001 0.000 0.274 200 V C -0.271 175.845 176.094 0.037 0.000 0.632 200 V CA 1.620 63.942 62.300 0.036 0.000 0.594 200 V CB -2.144 29.692 31.823 0.022 0.000 0.249 200 V HN 0.629 nan 8.190 nan 0.000 0.697 201 K N 0.737 121.168 120.400 0.053 0.000 2.482 201 K HA 0.725 5.046 4.320 0.001 0.000 0.257 201 K C -0.494 176.138 176.600 0.054 0.000 0.969 201 K CA -0.936 55.375 56.287 0.040 0.000 0.842 201 K CB 2.981 35.504 32.500 0.037 0.000 1.359 201 K HN 0.261 nan 8.250 nan 0.000 0.441 202 I N 2.129 122.709 120.570 0.017 0.000 2.355 202 I HA 0.199 4.370 4.170 0.001 0.000 0.288 202 I C -0.505 175.586 176.117 -0.043 0.000 0.999 202 I CA -0.631 60.677 61.300 0.013 0.000 1.163 202 I CB 1.420 39.405 38.000 -0.024 0.000 1.316 202 I HN 0.364 nan 8.210 nan 0.000 0.454 203 E N 6.526 126.739 120.200 0.021 0.000 2.081 203 E HA 0.308 4.659 4.350 0.001 0.000 0.276 203 E C -0.985 175.578 176.600 -0.061 0.000 0.950 203 E CA -0.583 55.789 56.400 -0.046 0.000 0.776 203 E CB 1.092 30.814 29.700 0.037 0.000 1.094 203 E HN 0.356 nan 8.360 nan 0.000 0.402 204 K N 2.658 122.888 120.400 -0.284 0.000 2.172 204 K HA 0.396 4.717 4.320 0.001 0.000 0.276 204 K C -0.742 175.717 176.600 -0.234 0.000 1.013 204 K CA -0.419 55.676 56.287 -0.321 0.000 0.913 204 K CB 0.924 33.011 32.500 -0.689 0.000 1.055 204 K HN 0.348 nan 8.250 nan 0.000 0.461 205 F N 1.696 121.690 119.950 0.073 0.000 2.426 205 F HA 0.220 4.748 4.527 0.001 0.000 0.348 205 F C 0.428 176.312 175.800 0.139 0.000 1.124 205 F CA -0.654 57.401 58.000 0.092 0.000 1.008 205 F CB 1.210 40.275 39.000 0.109 0.000 1.139 205 F HN 0.711 nan 8.300 nan 0.000 0.452 206 N N 0.952 119.748 118.700 0.161 0.000 2.776 206 N HA -0.213 4.528 4.740 0.001 0.000 0.250 206 N C 1.246 176.786 175.510 0.051 0.000 1.112 206 N CA 0.620 53.700 53.050 0.051 0.000 0.733 206 N CB -0.283 38.270 38.487 0.111 0.000 1.097 206 N HN 0.750 nan 8.380 nan 0.000 0.558 207 E N 0.760 121.016 120.200 0.094 0.000 2.409 207 E HA -0.179 4.171 4.350 0.001 0.000 0.198 207 E C 0.470 177.098 176.600 0.046 0.000 1.024 207 E CA 1.872 58.359 56.400 0.145 0.000 0.861 207 E CB -0.001 29.723 29.700 0.041 0.000 0.788 207 E HN 0.640 nan 8.360 nan 0.000 0.521 208 D N 0.140 120.512 120.400 -0.047 0.000 2.398 208 D HA 0.078 4.719 4.640 0.001 0.000 0.210 208 D C 1.329 177.551 176.300 -0.130 0.000 1.094 208 D CA -0.072 53.891 54.000 -0.062 0.000 0.839 208 D CB 0.204 40.967 40.800 -0.062 0.000 0.963 208 D HN 0.130 nan 8.370 nan 0.000 0.506 209 K N -0.380 119.843 120.400 -0.296 0.000 2.168 209 K HA 0.170 4.491 4.320 0.001 0.000 0.201 209 K C -0.320 176.017 176.600 -0.438 0.000 1.049 209 K CA 0.564 56.527 56.287 -0.541 0.000 0.974 209 K CB 0.241 32.100 32.500 -1.068 0.000 0.792 209 K HN 0.072 nan 8.250 nan 0.000 0.463 210 F N 0.888 120.895 119.950 0.095 0.000 2.520 210 F HA 0.273 4.800 4.527 0.001 0.000 0.322 210 F C 0.673 176.552 175.800 0.130 0.000 1.103 210 F CA -1.486 56.572 58.000 0.097 0.000 0.926 210 F CB 1.275 40.330 39.000 0.092 0.000 1.154 210 F HN -0.200 nan 8.300 nan 0.000 0.453 211 D N -0.114 120.462 120.400 0.293 0.000 2.162 211 D HA -0.046 4.595 4.640 0.001 0.000 0.205 211 D C 0.204 176.665 176.300 0.270 0.000 0.964 211 D CA 0.965 55.110 54.000 0.242 0.000 0.847 211 D CB 0.063 40.964 40.800 0.168 0.000 0.988 211 D HN 0.349 nan 8.370 nan 0.000 0.480 212 N N 0.895 119.704 118.700 0.183 0.000 2.454 212 N HA 0.089 4.830 4.740 0.001 0.000 0.254 212 N C -0.366 175.221 175.510 0.129 0.000 1.228 212 N CA 0.330 53.422 53.050 0.070 0.000 0.900 212 N CB 0.554 39.025 38.487 -0.027 0.000 1.089 212 N HN 0.196 nan 8.380 nan 0.000 0.449 213 Y N -0.994 119.253 120.300 -0.088 0.000 2.625 213 Y HA 0.678 5.229 4.550 0.001 0.000 0.338 213 Y C -0.599 175.222 175.900 -0.131 0.000 1.123 213 Y CA -1.397 56.582 58.100 -0.201 0.000 1.046 213 Y CB 0.782 38.839 38.460 -0.670 0.000 1.299 213 Y HN 0.414 nan 8.280 nan 0.000 0.464 214 I N 0.365 120.973 120.570 0.065 0.000 2.910 214 I HA 0.765 4.936 4.170 0.001 0.000 0.310 214 I C -1.570 174.696 176.117 0.249 0.000 1.043 214 I CA -1.429 59.925 61.300 0.091 0.000 1.053 214 I CB 2.346 40.337 38.000 -0.015 0.000 1.242 214 I HN 0.633 nan 8.210 nan 0.000 0.452 215 L N 4.693 126.083 121.223 0.277 0.000 2.322 215 L HA 0.621 4.961 4.340 0.001 0.000 0.281 215 L C -0.362 176.650 176.870 0.237 0.000 1.014 215 L CA -0.691 54.322 54.840 0.289 0.000 0.815 215 L CB 1.783 44.014 42.059 0.286 0.000 1.247 215 L HN 0.592 nan 8.230 nan 0.000 0.421 216 I N 0.782 121.500 120.570 0.247 0.000 2.646 216 I HA 0.602 4.773 4.170 0.001 0.000 0.299 216 I C -1.253 175.066 176.117 0.337 0.000 1.036 216 I CA -1.048 60.409 61.300 0.261 0.000 1.074 216 I CB 2.277 40.392 38.000 0.191 0.000 1.258 216 I HN 0.397 nan 8.210 nan 0.000 0.430 217 L N 5.497 126.922 121.223 0.336 0.000 2.282 217 L HA 0.566 4.907 4.340 0.001 0.000 0.288 217 L C -1.428 175.610 176.870 0.279 0.000 1.033 217 L CA -0.211 54.805 54.840 0.294 0.000 0.807 217 L CB 1.334 43.543 42.059 0.251 0.000 1.209 217 L HN 0.613 nan 8.230 nan 0.000 0.423 218 F N 5.512 125.453 119.950 -0.015 0.000 2.460 218 F HA 0.410 4.938 4.527 0.001 0.000 0.341 218 F C 0.462 176.164 175.800 -0.163 0.000 1.130 218 F CA -0.967 56.837 58.000 -0.327 0.000 0.962 218 F CB 0.993 39.718 39.000 -0.459 0.000 1.171 218 F HN 0.670 nan 8.300 nan 0.000 0.436 219 N N 3.303 121.615 118.700 -0.647 0.000 2.270 219 N HA 0.278 5.019 4.740 0.001 0.000 0.198 219 N C 1.120 176.183 175.510 -0.745 0.000 1.117 219 N CA 0.538 53.242 53.050 -0.575 0.000 0.845 219 N CB 0.604 38.778 38.487 -0.521 0.000 0.980 219 N HN 0.944 nan 8.380 nan 0.000 0.486 220 G N 0.734 108.536 108.800 -1.664 0.000 2.284 220 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 220 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 220 G C 0.451 175.049 174.900 -0.502 0.000 1.009 220 G CA 0.273 44.719 45.100 -1.090 0.000 0.625 220 G HN 0.552 nan 8.290 nan 0.000 0.501 221 I N -2.536 117.812 120.570 -0.369 0.000 4.390 221 I HA 0.689 4.860 4.170 0.001 0.000 0.334 221 I C -0.309 175.714 176.117 -0.156 0.000 1.379 221 I CA -0.244 61.019 61.300 -0.062 0.000 1.197 221 I CB 0.574 38.529 38.000 -0.075 0.000 1.396 221 I HN 0.334 nan 8.210 nan 0.000 0.511 222 H N -0.171 118.731 119.070 -0.281 0.000 3.112 222 H HA 0.587 5.144 4.556 0.002 0.000 0.347 222 H C -2.182 173.081 175.328 -0.108 0.000 1.188 222 H CA -0.644 55.287 56.048 -0.194 0.000 1.240 222 H CB 1.385 31.034 29.762 -0.187 0.000 1.920 222 H HN 0.033 nan 8.280 nan 0.000 0.535 223 Y N 2.421 122.417 120.300 -0.505 0.000 2.409 223 Y HA 0.403 4.954 4.550 0.001 0.000 0.339 223 Y C 0.022 175.677 175.900 -0.409 0.000 1.033 223 Y CA -0.339 57.606 58.100 -0.260 0.000 1.094 223 Y CB 1.598 39.971 38.460 -0.144 0.000 1.210 223 Y HN 0.620 nan 8.280 nan 0.000 0.456 224 D N -0.301 120.173 120.400 0.124 0.000 2.654 224 D HA 0.381 5.021 4.640 0.001 0.000 0.255 224 D C -0.946 175.479 176.300 0.209 0.000 1.101 224 D CA -0.563 53.534 54.000 0.163 0.000 1.116 224 D CB 2.066 43.005 40.800 0.231 0.000 1.348 224 D HN 0.396 nan 8.370 nan 0.000 0.609 225 S N -0.606 115.223 115.700 0.214 0.000 2.689 225 S HA 0.751 5.222 4.470 0.001 0.000 0.306 225 S C -1.181 173.567 174.600 0.245 0.000 1.104 225 S CA -0.657 57.688 58.200 0.242 0.000 0.973 225 S CB 0.749 64.126 63.200 0.295 0.000 1.121 225 S HN 0.314 nan 8.310 nan 0.000 0.523 226 L N 2.344 123.717 121.223 0.250 0.000 2.381 226 L HA 0.656 4.997 4.340 0.001 0.000 0.268 226 L C 0.016 177.051 176.870 0.275 0.000 0.997 226 L CA -0.715 54.269 54.840 0.240 0.000 0.818 226 L CB 2.350 44.537 42.059 0.213 0.000 1.310 226 L HN 0.964 nan 8.230 nan 0.000 0.416 230 E N -0.353 119.973 120.200 0.210 0.000 2.476 230 E HA -0.249 4.102 4.350 0.001 0.000 0.251 230 E C -0.143 176.638 176.600 0.301 0.000 1.130 230 E CA 1.136 57.672 56.400 0.226 0.000 0.736 230 E CB -1.317 28.489 29.700 0.176 0.000 1.298 230 E HN 0.606 nan 8.360 nan 0.000 0.400 231 F N -0.687 119.287 119.950 0.040 0.000 2.764 231 F HA 0.218 4.745 4.527 0.001 0.000 0.393 231 F C -0.229 175.518 175.800 -0.089 0.000 0.854 231 F CA -0.278 57.712 58.000 -0.016 0.000 1.003 231 F CB 0.666 39.662 39.000 -0.007 0.000 1.085 231 F HN -0.120 nan 8.300 nan 0.000 0.592 232 K N 1.584 121.894 120.400 -0.149 0.000 2.323 232 K HA 0.437 4.757 4.320 0.001 0.000 0.259 232 K C 0.058 176.385 176.600 -0.455 0.000 0.947 232 K CA 0.374 56.395 56.287 -0.443 0.000 0.819 232 K CB 1.604 33.924 32.500 -0.299 0.000 1.109 232 K HN 0.246 nan 8.250 nan 0.000 0.429 233 T N -0.945 113.254 114.554 -0.592 0.000 2.959 233 T HA 0.172 4.522 4.350 0.001 0.000 0.254 233 T C 0.135 174.470 174.700 -0.609 0.000 1.003 233 T CA -0.127 61.706 62.100 -0.445 0.000 0.950 233 T CB 0.388 69.068 68.868 -0.314 0.000 1.090 233 T HN 0.195 nan 8.240 nan 0.000 0.503 234 V N 2.817 122.244 119.914 -0.812 0.000 2.357 234 V HA 0.587 4.707 4.120 0.001 0.000 0.284 234 V C -0.930 174.620 176.094 -0.907 0.000 1.018 234 V CA -1.007 60.891 62.300 -0.671 0.000 0.841 234 V CB 0.393 31.951 31.823 -0.442 0.000 0.991 234 V HN 0.321 nan 8.190 nan 0.000 0.437 235 F N 2.650 122.210 119.950 -0.649 0.000 2.525 235 F HA 0.564 5.092 4.527 0.001 0.000 0.346 235 F C 0.576 176.020 175.800 -0.593 0.000 1.072 235 F CA -0.872 56.721 58.000 -0.679 0.000 1.033 235 F CB 1.159 39.618 39.000 -0.902 0.000 1.324 235 F HN 0.352 nan 8.300 nan 0.000 0.491 236 N N 0.730 119.394 118.700 -0.060 0.000 2.461 236 N HA 0.110 4.851 4.740 0.001 0.000 0.284 236 N C 0.114 175.776 175.510 0.253 0.000 1.049 236 N CA -0.373 52.729 53.050 0.087 0.000 0.889 236 N CB 1.690 40.208 38.487 0.051 0.000 1.365 236 N HN 0.776 nan 8.380 nan 0.000 0.499 237 K N 2.188 122.823 120.400 0.392 0.000 2.442 237 K HA -0.001 4.320 4.320 0.001 0.000 0.198 237 K C 0.198 176.919 176.600 0.201 0.000 1.044 237 K CA 1.056 57.556 56.287 0.354 0.000 0.948 237 K CB 0.137 32.831 32.500 0.324 0.000 0.762 237 K HN 0.317 nan 8.250 nan 0.000 0.472 238 N N 1.061 119.856 118.700 0.158 0.000 2.336 238 N HA 0.008 4.749 4.740 0.001 0.000 0.189 238 N C -0.404 175.162 175.510 0.094 0.000 1.113 238 N CA 0.290 53.405 53.050 0.108 0.000 0.858 238 N CB 0.424 38.964 38.487 0.088 0.000 0.970 238 N HN 0.439 nan 8.380 nan 0.000 0.471 239 Q N 0.201 120.067 119.800 0.110 0.000 2.245 239 Q HA 0.258 4.599 4.340 0.001 0.000 0.256 239 Q C -1.717 174.339 176.000 0.094 0.000 0.942 239 Q CA -1.821 54.037 55.803 0.092 0.000 0.896 239 Q CB 1.759 30.553 28.738 0.094 0.000 1.272 239 Q HN -0.072 nan 8.270 nan 0.000 0.442 240 P HA -0.263 nan 4.420 nan 0.000 0.216 240 P C 0.996 178.338 177.300 0.070 0.000 1.153 240 P CA 1.231 64.370 63.100 0.064 0.000 0.858 240 P CB 0.222 31.953 31.700 0.051 0.000 0.789 241 E N -0.338 119.909 120.200 0.077 0.000 2.233 241 E HA -0.261 4.090 4.350 0.001 0.000 0.199 241 E C 1.989 178.639 176.600 0.083 0.000 1.004 241 E CA 1.439 57.888 56.400 0.082 0.000 0.819 241 E CB -0.400 29.365 29.700 0.108 0.000 0.738 241 E HN 0.111 nan 8.360 nan 0.000 0.478 242 S N 0.321 116.090 115.700 0.114 0.000 2.356 242 S HA -0.213 4.257 4.470 0.001 0.000 0.223 242 S C 1.694 176.361 174.600 0.112 0.000 1.032 242 S CA 1.774 60.066 58.200 0.154 0.000 1.005 242 S CB -0.394 62.958 63.200 0.254 0.000 0.867 242 S HN 0.468 nan 8.310 nan 0.000 0.449 243 D N 0.481 120.934 120.400 0.087 0.000 2.144 243 D HA -0.112 4.529 4.640 0.001 0.000 0.199 243 D C 1.492 177.812 176.300 0.034 0.000 0.984 243 D CA 1.469 55.504 54.000 0.057 0.000 0.834 243 D CB -0.271 40.556 40.800 0.045 0.000 0.955 243 D HN 0.336 nan 8.370 nan 0.000 0.465 244 D N -0.476 119.943 120.400 0.031 0.000 2.104 244 D HA -0.129 4.512 4.640 0.001 0.000 0.194 244 D C 2.254 178.551 176.300 -0.006 0.000 0.994 244 D CA 0.694 54.704 54.000 0.018 0.000 0.830 244 D CB -0.397 40.418 40.800 0.026 0.000 0.959 244 D HN 0.150 nan 8.370 nan 0.000 0.452 245 V N 0.884 120.774 119.914 -0.039 0.000 2.343 245 V HA -0.208 3.913 4.120 0.001 0.000 0.247 245 V C 2.551 178.598 176.094 -0.079 0.000 1.051 245 V CA 1.167 63.384 62.300 -0.139 0.000 1.036 245 V CB -0.389 31.185 31.823 -0.415 0.000 0.654 245 V HN 0.220 nan 8.190 nan 0.000 0.451 246 L N -0.830 120.388 121.223 -0.009 0.000 2.109 246 L HA -0.118 4.223 4.340 0.001 0.000 0.207 246 L C 2.591 179.473 176.870 0.019 0.000 1.086 246 L CA 1.599 56.455 54.840 0.028 0.000 0.760 246 L CB -0.917 41.172 42.059 0.050 0.000 0.910 246 L HN 0.320 nan 8.230 nan 0.000 0.437 247 T N 0.103 114.665 114.554 0.013 0.000 2.708 247 T HA -0.155 4.196 4.350 0.001 0.000 0.266 247 T C 2.074 176.783 174.700 0.014 0.000 1.037 247 T CA 1.362 63.470 62.100 0.013 0.000 1.146 247 T CB -0.203 68.672 68.868 0.013 0.000 0.865 247 T HN 0.429 nan 8.240 nan 0.000 0.435 248 A N 1.552 124.377 122.820 0.009 0.000 1.927 248 A HA -0.050 4.271 4.320 0.001 0.000 0.220 248 A C 2.615 180.212 177.584 0.022 0.000 1.185 248 A CA 2.218 54.262 52.037 0.012 0.000 0.639 248 A CB -1.182 17.821 19.000 0.004 0.000 0.820 248 A HN 0.537 nan 8.150 nan 0.000 0.451 249 A N -0.602 122.232 122.820 0.023 0.000 1.902 249 A HA -0.019 4.302 4.320 0.001 0.000 0.217 249 A C 2.202 179.819 177.584 0.054 0.000 1.181 249 A CA 1.490 53.556 52.037 0.049 0.000 0.623 249 A CB -0.591 18.449 19.000 0.067 0.000 0.818 249 A HN 0.479 nan 8.150 nan 0.000 0.443 250 L N -0.582 120.667 121.223 0.042 0.000 2.012 250 L HA -0.278 4.062 4.340 0.001 0.000 0.210 250 L C 2.987 179.876 176.870 0.032 0.000 1.073 250 L CA 1.731 56.594 54.840 0.037 0.000 0.748 250 L CB -0.583 41.491 42.059 0.025 0.000 0.891 250 L HN 0.496 nan 8.230 nan 0.000 0.431 251 Q N -0.622 119.193 119.800 0.026 0.000 2.096 251 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 251 Q C 2.252 178.268 176.000 0.026 0.000 0.982 251 Q CA 1.411 57.227 55.803 0.022 0.000 0.850 251 Q CB -0.370 28.379 28.738 0.018 0.000 0.901 251 Q HN 0.343 nan 8.270 nan 0.000 0.422 252 L N 0.974 122.217 121.223 0.033 0.000 2.017 252 L HA -0.143 4.198 4.340 0.001 0.000 0.208 252 L C 2.237 179.136 176.870 0.047 0.000 1.073 252 L CA 2.143 57.006 54.840 0.038 0.000 0.745 252 L CB -0.986 41.102 42.059 0.048 0.000 0.894 252 L HN 0.133 nan 8.230 nan 0.000 0.432 253 A N -1.530 121.324 122.820 0.057 0.000 1.883 253 A HA -0.271 4.050 4.320 0.001 0.000 0.217 253 A C 2.546 180.155 177.584 0.041 0.000 1.186 253 A CA 2.209 54.284 52.037 0.062 0.000 0.624 253 A CB -1.310 17.729 19.000 0.066 0.000 0.822 253 A HN 0.553 nan 8.150 nan 0.000 0.444 254 S N -0.064 115.654 115.700 0.030 0.000 2.359 254 S HA -0.221 4.250 4.470 0.001 0.000 0.224 254 S C 1.981 176.589 174.600 0.013 0.000 1.035 254 S CA 1.831 60.042 58.200 0.018 0.000 1.018 254 S CB -0.606 62.603 63.200 0.014 0.000 0.876 254 S HN 0.635 nan 8.310 nan 0.000 0.448 255 N N 1.484 120.193 118.700 0.015 0.000 2.084 255 N HA 0.008 4.748 4.740 0.001 0.000 0.190 255 N C 1.767 177.284 175.510 0.011 0.000 1.030 255 N CA 1.384 54.439 53.050 0.009 0.000 0.849 255 N CB -0.734 37.757 38.487 0.007 0.000 1.012 255 N HN 0.403 nan 8.380 nan 0.000 0.423 256 L N 0.918 122.158 121.223 0.029 0.000 2.083 256 L HA -0.129 4.212 4.340 0.001 0.000 0.209 256 L C 2.416 179.314 176.870 0.047 0.000 1.083 256 L CA 1.094 55.969 54.840 0.059 0.000 0.752 256 L CB -0.354 41.778 42.059 0.122 0.000 0.899 256 L HN 0.216 nan 8.230 nan 0.000 0.433 257 K N 0.186 120.596 120.400 0.017 0.000 2.057 257 K HA -0.225 4.096 4.320 0.001 0.000 0.207 257 K C 2.091 178.671 176.600 -0.034 0.000 1.049 257 K CA 1.541 57.814 56.287 -0.024 0.000 0.931 257 K CB 0.033 32.520 32.500 -0.022 0.000 0.714 257 K HN 0.403 nan 8.250 nan 0.000 0.440 258 Q N -0.480 119.310 119.800 -0.018 0.000 2.123 258 Q HA -0.084 4.257 4.340 0.001 0.000 0.199 258 Q C 1.649 177.634 176.000 -0.025 0.000 0.966 258 Q CA 1.843 57.633 55.803 -0.022 0.000 0.845 258 Q CB 0.075 28.805 28.738 -0.013 0.000 0.907 258 Q HN 0.443 nan 8.270 nan 0.000 0.439 259 T N -3.172 111.372 114.554 -0.017 0.000 3.194 259 T HA 0.275 4.626 4.350 0.001 0.000 0.251 259 T C 1.187 175.873 174.700 -0.022 0.000 1.132 259 T CA 0.355 62.445 62.100 -0.017 0.000 1.028 259 T CB 0.359 69.220 68.868 -0.013 0.000 0.976 259 T HN 0.434 nan 8.240 nan 0.000 0.535 260 G N 0.991 109.761 108.800 -0.050 0.000 2.136 260 G HA2 -0.306 3.655 3.960 0.001 0.000 0.242 260 G HA3 -0.306 3.655 3.960 0.001 0.000 0.242 260 G C -0.103 174.695 174.900 -0.171 0.000 0.989 260 G CA 0.016 45.042 45.100 -0.124 0.000 0.682 260 G HN 0.635 nan 8.290 nan 0.000 0.522 261 Y N 1.868 122.039 120.300 -0.216 0.000 2.930 261 Y HA 0.554 5.105 4.550 0.001 0.000 0.386 261 Y C 0.575 176.306 175.900 -0.281 0.000 1.185 261 Y CA -0.273 57.703 58.100 -0.207 0.000 1.922 261 Y CB -0.235 38.174 38.460 -0.084 0.000 2.006 261 Y HN 0.559 nan 8.280 nan 0.000 0.431 262 S N 0.724 116.000 115.700 -0.706 0.000 2.543 262 S HA 0.520 4.991 4.470 0.001 0.000 0.274 262 S C -0.840 173.259 174.600 -0.835 0.000 1.149 262 S CA -0.540 57.307 58.200 -0.589 0.000 0.866 262 S CB 0.240 63.264 63.200 -0.294 0.000 1.111 262 S HN 0.215 nan 8.310 nan 0.000 0.457 263 F N 1.881 121.691 119.950 -0.234 0.000 2.017 263 F HA 0.512 5.040 4.527 0.001 0.000 0.245 263 F C 0.809 176.524 175.800 -0.141 0.000 1.060 263 F CA 0.199 58.097 58.000 -0.171 0.000 1.231 263 F CB -0.292 38.602 39.000 -0.176 0.000 1.527 263 F HN 0.644 nan 8.300 nan 0.000 0.636 264 N N 1.282 120.000 118.700 0.029 0.000 2.471 264 N HA -0.158 4.583 4.740 0.001 0.000 0.286 264 N C 0.692 176.186 175.510 -0.027 0.000 1.327 264 N CA 0.741 53.776 53.050 -0.025 0.000 0.657 264 N CB -0.446 38.046 38.487 0.009 0.000 0.901 264 N HN 0.546 nan 8.380 nan 0.000 0.531 265 T N -0.705 113.774 114.554 -0.124 0.000 2.833 265 T HA -0.120 4.231 4.350 0.001 0.000 0.269 265 T C 1.131 175.785 174.700 -0.077 0.000 1.054 265 T CA 1.130 63.161 62.100 -0.115 0.000 1.135 265 T CB -0.195 68.580 68.868 -0.155 0.000 0.869 265 T HN 0.582 nan 8.240 nan 0.000 0.466 266 H N 0.000 119.120 119.070 0.084 0.000 2.539 266 H HA 0.000 4.557 4.556 0.001 0.000 0.296 266 H CA 0.000 56.090 56.048 0.070 0.000 1.023 266 H CB 0.000 29.812 29.762 0.083 0.000 1.292 266 H HN 0.000 nan 8.280 nan 0.000 0.496