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 2cxf_1_A DATA FIRST_RESID 84 DATA SEQUENCE ANERXNLXNX AKLSIKGLIE SALNLGRTLD SDYAPLQQFF VVXEHCLKHG DATA SEQUENCE LKAKKTFLGQ NKSFWGPLEL VEKLVPEAAE ITASVKDLPG LKTPVGRGRA DATA SEQUENCE WLRLALXQKK LSEYXKALIN KKELLSEFYE VNALXXEEEG AIIAGLLVGL DATA SEQUENCE NVIDANFCXK GEDLDS 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 84 A HA 0.000 nan 4.320 nan 0.000 0.244 84 A C 0.000 177.607 177.584 0.038 0.000 1.274 84 A CA 0.000 52.066 52.037 0.048 0.000 0.836 84 A CB 0.000 19.020 19.000 0.034 0.000 0.831 85 N N 1.011 119.737 118.700 0.045 0.000 2.109 85 N HA -0.072 4.670 4.740 0.004 0.000 0.188 85 N C 1.530 177.066 175.510 0.042 0.000 1.034 85 N CA 1.543 54.615 53.050 0.037 0.000 0.846 85 N CB -0.264 38.245 38.487 0.037 0.000 1.010 85 N HN 0.680 nan 8.380 nan 0.000 0.425 86 E N 0.898 121.144 120.200 0.077 0.000 2.130 86 E HA -0.169 4.184 4.350 0.004 0.000 0.196 86 E C 0.359 176.980 176.600 0.034 0.000 0.998 86 E CA 0.801 57.265 56.400 0.107 0.000 0.806 86 E CB 0.214 30.043 29.700 0.215 0.000 0.738 86 E HN 0.306 nan 8.360 nan 0.000 0.459 95 K N 0.843 121.277 120.400 0.057 0.000 2.020 95 K HA -0.075 4.248 4.320 0.004 0.000 0.212 95 K C 1.725 178.348 176.600 0.038 0.000 1.050 95 K CA 1.895 58.208 56.287 0.044 0.000 0.929 95 K CB -0.452 32.063 32.500 0.025 0.000 0.714 95 K HN 0.513 nan 8.250 nan 0.000 0.443 96 L N 1.081 122.322 121.223 0.031 0.000 2.042 96 L HA -0.241 4.102 4.340 0.004 0.000 0.210 96 L C 2.523 179.412 176.870 0.032 0.000 1.076 96 L CA 1.130 55.983 54.840 0.021 0.000 0.749 96 L CB -0.625 41.442 42.059 0.013 0.000 0.893 96 L HN 0.171 nan 8.230 nan 0.000 0.432 97 S N 0.476 116.217 115.700 0.068 0.000 2.365 97 S HA -0.208 4.265 4.470 0.004 0.000 0.221 97 S C 1.907 176.550 174.600 0.071 0.000 1.037 97 S CA 1.706 59.978 58.200 0.121 0.000 1.060 97 S CB -0.426 62.928 63.200 0.256 0.000 0.974 97 S HN 0.267 nan 8.310 nan 0.000 0.427 98 I N 1.562 122.173 120.570 0.069 0.000 2.058 98 I HA -0.275 3.898 4.170 0.004 0.000 0.235 98 I C 2.586 178.664 176.117 -0.065 0.000 1.053 98 I CA 1.637 62.896 61.300 -0.070 0.000 1.313 98 I CB -0.546 37.446 38.000 -0.013 0.000 1.039 98 I HN 0.271 nan 8.210 nan 0.000 0.396 99 K N 1.112 121.498 120.400 -0.022 0.000 2.032 99 K HA -0.252 4.071 4.320 0.004 0.000 0.218 99 K C 2.101 178.687 176.600 -0.023 0.000 1.054 99 K CA 2.305 58.579 56.287 -0.021 0.000 0.941 99 K CB -0.667 31.829 32.500 -0.006 0.000 0.720 99 K HN 0.456 nan 8.250 nan 0.000 0.449 100 G N 1.323 110.115 108.800 -0.013 0.000 2.446 100 G HA2 -0.270 3.692 3.960 0.004 0.000 0.217 100 G HA3 -0.270 3.692 3.960 0.004 0.000 0.217 100 G C 1.437 176.330 174.900 -0.011 0.000 1.168 100 G CA 0.926 46.020 45.100 -0.010 0.000 0.771 100 G HN 0.341 nan 8.290 nan 0.000 0.551 101 L N 0.847 122.053 121.223 -0.029 0.000 2.079 101 L HA -0.005 4.337 4.340 0.004 0.000 0.210 101 L C 2.675 179.525 176.870 -0.034 0.000 1.081 101 L CA 1.408 56.229 54.840 -0.030 0.000 0.752 101 L CB -0.345 41.635 42.059 -0.132 0.000 0.896 101 L HN 0.318 nan 8.230 nan 0.000 0.433 102 I N -0.922 119.608 120.570 -0.065 0.000 2.202 102 I HA -0.219 3.953 4.170 0.004 0.000 0.242 102 I C 2.416 178.512 176.117 -0.034 0.000 1.091 102 I CA 1.249 62.512 61.300 -0.062 0.000 1.368 102 I CB -0.386 37.574 38.000 -0.066 0.000 1.058 102 I HN 0.251 nan 8.210 nan 0.000 0.410 103 E N 1.089 121.276 120.200 -0.021 0.000 2.204 103 E HA -0.154 4.199 4.350 0.004 0.000 0.195 103 E C 2.122 178.725 176.600 0.005 0.000 0.990 103 E CA 1.361 57.755 56.400 -0.010 0.000 0.821 103 E CB -0.004 29.692 29.700 -0.008 0.000 0.750 103 E HN 0.291 nan 8.360 nan 0.000 0.477 104 S N -0.586 115.131 115.700 0.029 0.000 2.436 104 S HA 0.078 4.551 4.470 0.004 0.000 0.228 104 S C 1.838 176.478 174.600 0.066 0.000 1.014 104 S CA 0.635 58.886 58.200 0.085 0.000 0.950 104 S CB 0.098 63.393 63.200 0.158 0.000 0.784 104 S HN 0.454 nan 8.310 nan 0.000 0.504 105 A N 1.137 123.959 122.820 0.004 0.000 2.021 105 A HA 0.190 4.512 4.320 0.004 0.000 0.216 105 A C 1.950 179.487 177.584 -0.079 0.000 1.163 105 A CA 0.454 52.438 52.037 -0.088 0.000 0.676 105 A CB -0.443 18.494 19.000 -0.105 0.000 0.818 105 A HN 0.384 nan 8.150 nan 0.000 0.453 106 L N 0.998 122.192 121.223 -0.048 0.000 1.943 106 L HA -0.203 4.139 4.340 0.004 0.000 0.215 106 L C 1.908 178.753 176.870 -0.041 0.000 1.074 106 L CA 2.472 57.286 54.840 -0.043 0.000 0.759 106 L CB -0.939 41.102 42.059 -0.031 0.000 0.888 106 L HN 0.380 nan 8.230 nan 0.000 0.433 107 N N -0.085 118.599 118.700 -0.027 0.000 2.104 107 N HA -0.198 4.545 4.740 0.004 0.000 0.190 107 N C 1.932 177.422 175.510 -0.034 0.000 1.024 107 N CA 1.477 54.513 53.050 -0.023 0.000 0.853 107 N CB -0.648 37.834 38.487 -0.008 0.000 1.008 107 N HN 0.326 nan 8.380 nan 0.000 0.424 108 L N 1.627 122.823 121.223 -0.046 0.000 2.043 108 L HA -0.120 4.222 4.340 0.004 0.000 0.212 108 L C 0.598 177.416 176.870 -0.087 0.000 1.075 108 L CA 1.637 56.431 54.840 -0.077 0.000 0.752 108 L CB -1.735 40.230 42.059 -0.156 0.000 0.891 108 L HN 0.375 nan 8.230 nan 0.000 0.432 109 G N 0.993 109.740 108.800 -0.088 0.000 2.325 109 G HA2 -0.281 3.682 3.960 0.004 0.000 0.274 109 G HA3 -0.281 3.682 3.960 0.004 0.000 0.274 109 G C -0.079 174.768 174.900 -0.088 0.000 0.921 109 G CA 1.071 46.124 45.100 -0.078 0.000 1.340 109 G HN 0.654 nan 8.290 nan 0.000 0.447 110 R N -0.823 119.608 120.500 -0.116 0.000 2.824 110 R HA 0.456 4.798 4.340 0.004 0.000 0.267 110 R C -0.087 176.124 176.300 -0.147 0.000 1.035 110 R CA -0.086 55.944 56.100 -0.117 0.000 0.887 110 R CB 0.014 30.244 30.300 -0.118 0.000 1.262 110 R HN 0.221 nan 8.270 nan 0.000 0.487 111 T N 4.084 118.563 114.554 -0.125 0.000 2.784 111 T HA 0.284 4.637 4.350 0.004 0.000 0.291 111 T C 0.356 174.944 174.700 -0.186 0.000 0.942 111 T CA 0.046 62.065 62.100 -0.135 0.000 1.161 111 T CB -0.218 68.591 68.868 -0.098 0.000 0.885 111 T HN 0.248 nan 8.240 nan 0.000 0.534 112 L N 3.768 124.847 121.223 -0.238 0.000 2.466 112 L HA 0.460 4.802 4.340 0.004 0.000 0.257 112 L C 0.633 177.321 176.870 -0.302 0.000 1.189 112 L CA -0.510 54.144 54.840 -0.310 0.000 0.813 112 L CB 0.470 42.312 42.059 -0.362 0.000 1.118 112 L HN 0.750 nan 8.230 nan 0.000 0.471 113 D N -2.528 117.697 120.400 -0.293 0.000 2.744 113 D HA 0.192 4.834 4.640 0.004 0.000 0.304 113 D C 0.049 176.151 176.300 -0.331 0.000 1.179 113 D CA -0.457 53.333 54.000 -0.350 0.000 1.024 113 D CB 0.920 41.615 40.800 -0.176 0.000 1.453 113 D HN 0.359 nan 8.370 nan 0.000 0.529 114 S N -1.551 114.007 115.700 -0.236 0.000 2.803 114 S HA 0.016 4.489 4.470 0.004 0.000 0.226 114 S C -0.105 174.555 174.600 0.101 0.000 0.962 114 S CA 0.030 58.264 58.200 0.056 0.000 0.968 114 S CB -0.488 62.878 63.200 0.277 0.000 0.786 114 S HN 0.429 nan 8.310 nan 0.000 0.527 115 D N -0.238 120.196 120.400 0.057 0.000 2.433 115 D HA 0.106 4.749 4.640 0.004 0.000 0.211 115 D C -0.769 175.602 176.300 0.119 0.000 1.114 115 D CA -0.145 53.902 54.000 0.077 0.000 0.837 115 D CB 0.160 40.991 40.800 0.052 0.000 0.984 115 D HN 0.480 nan 8.370 nan 0.000 0.505 116 Y N 2.038 122.314 120.300 -0.039 0.000 2.477 116 Y HA 0.382 4.934 4.550 0.004 0.000 0.349 116 Y C 1.384 177.269 175.900 -0.025 0.000 0.977 116 Y CA -0.995 57.078 58.100 -0.044 0.000 1.214 116 Y CB 0.841 39.254 38.460 -0.078 0.000 1.124 116 Y HN -0.069 nan 8.280 nan 0.000 0.521 117 A N 7.334 129.987 122.820 -0.277 0.000 1.884 117 A HA -0.203 4.120 4.320 0.004 0.000 0.219 117 A C -0.457 176.960 177.584 -0.278 0.000 1.197 117 A CA 2.072 53.967 52.037 -0.236 0.000 0.637 117 A CB -1.731 17.133 19.000 -0.226 0.000 0.827 117 A HN 0.695 nan 8.150 nan 0.000 0.450 118 P HA -0.152 nan 4.420 nan 0.000 0.216 118 P C 1.647 178.883 177.300 -0.107 0.000 1.153 118 P CA 1.048 63.961 63.100 -0.311 0.000 0.858 118 P CB -0.074 31.367 31.700 -0.432 0.000 0.789 119 L N -0.080 121.129 121.223 -0.023 0.000 1.976 119 L HA -0.205 4.138 4.340 0.004 0.000 0.209 119 L C 2.275 179.033 176.870 -0.186 0.000 1.071 119 L CA 1.966 56.791 54.840 -0.026 0.000 0.746 119 L CB -1.579 40.537 42.059 0.094 0.000 0.890 119 L HN -0.054 nan 8.230 nan 0.000 0.432 120 Q N -1.033 118.733 119.800 -0.056 0.000 2.181 120 Q HA -0.296 4.046 4.340 0.004 0.000 0.205 120 Q C 2.203 178.214 176.000 0.019 0.000 0.980 120 Q CA 1.844 57.667 55.803 0.032 0.000 0.862 120 Q CB -0.293 28.509 28.738 0.106 0.000 0.905 120 Q HN 0.676 nan 8.270 nan 0.000 0.429 121 Q N 0.208 120.000 119.800 -0.013 0.000 2.084 121 Q HA -0.218 4.125 4.340 0.004 0.000 0.202 121 Q C 1.901 177.923 176.000 0.036 0.000 0.978 121 Q CA 1.287 57.092 55.803 0.004 0.000 0.844 121 Q CB -0.161 28.564 28.738 -0.021 0.000 0.898 121 Q HN 0.371 nan 8.270 nan 0.000 0.426 122 F N 0.724 120.593 119.950 -0.135 0.000 2.043 122 F HA -0.274 4.255 4.527 0.003 0.000 0.297 122 F C 1.611 177.434 175.800 0.038 0.000 1.121 122 F CA 1.830 59.767 58.000 -0.106 0.000 1.199 122 F CB -0.890 37.978 39.000 -0.220 0.000 0.968 122 F HN 0.132 nan 8.300 nan 0.000 0.478 123 F N -0.032 119.788 119.950 -0.216 0.000 2.043 123 F HA -0.319 4.210 4.527 0.004 0.000 0.297 123 F C 2.435 178.106 175.800 -0.216 0.000 1.121 123 F CA 1.274 59.083 58.000 -0.318 0.000 1.199 123 F CB -1.114 37.846 39.000 -0.067 0.000 0.968 123 F HN -0.154 nan 8.300 nan 0.000 0.478 124 V N 0.324 120.314 119.914 0.127 0.000 2.250 124 V HA -0.284 3.839 4.120 0.004 0.000 0.253 124 V C 1.443 177.583 176.094 0.077 0.000 1.065 124 V CA 0.974 63.344 62.300 0.117 0.000 1.039 124 V CB -0.951 30.915 31.823 0.072 0.000 0.647 124 V HN 0.043 nan 8.190 nan 0.000 0.446 128 H N 0.081 119.101 119.070 -0.083 0.000 2.456 128 H HA 0.009 4.567 4.556 0.004 0.000 0.296 128 H C 1.878 177.227 175.328 0.035 0.000 1.079 128 H CA 1.745 57.793 56.048 0.001 0.000 1.322 128 H CB -0.115 29.657 29.762 0.016 0.000 1.388 128 H HN 0.228 nan 8.280 nan 0.000 0.538 129 C N -0.255 119.111 119.300 0.109 0.000 2.475 129 C HA 0.014 4.477 4.460 0.004 0.000 0.279 129 C C 2.534 177.598 174.990 0.124 0.000 1.322 129 C CA 0.409 59.479 59.018 0.086 0.000 1.734 129 C CB -0.796 26.960 27.740 0.027 0.000 2.005 129 C HN 0.483 nan 8.230 nan 0.000 0.495 130 L N 0.352 121.603 121.223 0.047 0.000 2.554 130 L HA 0.012 4.354 4.340 0.004 0.000 0.226 130 L C 2.220 179.227 176.870 0.228 0.000 1.137 130 L CA 1.042 55.961 54.840 0.133 0.000 0.863 130 L CB -0.436 41.554 42.059 -0.115 0.000 0.985 130 L HN 0.387 nan 8.230 nan 0.000 0.451 131 K N -1.443 119.041 120.400 0.141 0.000 2.367 131 K HA 0.031 4.353 4.320 0.004 0.000 0.194 131 K C 0.548 177.222 176.600 0.122 0.000 1.027 131 K CA -0.078 56.279 56.287 0.118 0.000 1.075 131 K CB 0.258 32.787 32.500 0.049 0.000 0.845 131 K HN 0.135 nan 8.250 nan 0.000 0.529 132 H N 0.221 119.366 119.070 0.126 0.000 2.846 132 H HA 0.131 4.690 4.556 0.004 0.000 0.278 132 H C 0.606 176.050 175.328 0.193 0.000 1.117 132 H CA 1.203 57.328 56.048 0.128 0.000 1.406 132 H CB 0.387 30.224 29.762 0.125 0.000 1.445 132 H HN 0.488 nan 8.280 nan 0.000 0.469 133 G N 4.836 113.610 108.800 -0.044 0.000 2.192 133 G HA2 -0.200 3.762 3.960 0.004 0.000 0.193 133 G HA3 -0.200 3.762 3.960 0.004 0.000 0.193 133 G C 0.339 175.191 174.900 -0.080 0.000 0.999 133 G CA -0.030 45.116 45.100 0.076 0.000 0.659 133 G HN 0.578 nan 8.290 nan 0.000 0.503 134 L N -0.052 121.023 121.223 -0.247 0.000 2.473 134 L HA 0.406 4.748 4.340 0.004 0.000 0.265 134 L C 1.317 178.103 176.870 -0.140 0.000 1.243 134 L CA 0.335 54.979 54.840 -0.326 0.000 0.822 134 L CB 0.269 42.176 42.059 -0.253 0.000 1.101 134 L HN 0.179 nan 8.230 nan 0.000 0.507 135 K N -0.072 120.276 120.400 -0.086 0.000 1.841 135 K HA 0.723 5.045 4.320 0.004 0.000 0.259 135 K C -0.753 175.835 176.600 -0.019 0.000 0.999 135 K CA -0.827 55.441 56.287 -0.032 0.000 1.053 135 K CB 0.800 33.297 32.500 -0.005 0.000 2.249 135 K HN 0.604 nan 8.250 nan 0.000 0.894 136 A N 1.533 124.351 122.820 -0.004 0.000 2.269 136 A HA 0.325 4.647 4.320 0.004 0.000 0.319 136 A C -0.830 176.767 177.584 0.022 0.000 1.110 136 A CA -0.507 51.529 52.037 -0.002 0.000 0.847 136 A CB 0.489 19.484 19.000 -0.007 0.000 1.161 136 A HN 0.520 nan 8.150 nan 0.000 0.497 137 K N 1.294 121.703 120.400 0.015 0.000 2.349 137 K HA 0.144 4.466 4.320 0.004 0.000 0.289 137 K C -0.100 176.521 176.600 0.035 0.000 1.064 137 K CA 0.098 56.404 56.287 0.033 0.000 0.947 137 K CB 1.126 33.632 32.500 0.009 0.000 1.007 137 K HN 0.781 nan 8.250 nan 0.000 0.478 138 K N 2.295 122.729 120.400 0.057 0.000 2.393 138 K HA -0.041 4.282 4.320 0.004 0.000 0.193 138 K C 0.010 176.652 176.600 0.070 0.000 1.026 138 K CA 0.068 56.381 56.287 0.044 0.000 1.064 138 K CB 0.251 32.761 32.500 0.015 0.000 0.833 138 K HN 0.764 nan 8.250 nan 0.000 0.521 139 T N 0.215 114.815 114.554 0.077 0.000 2.867 139 T HA -0.169 4.184 4.350 0.004 0.000 0.290 139 T C 0.832 175.603 174.700 0.117 0.000 1.025 139 T CA -0.041 62.114 62.100 0.093 0.000 1.146 139 T CB 0.022 68.927 68.868 0.060 0.000 1.024 139 T HN 0.250 nan 8.240 nan 0.000 0.519 140 F N 4.412 124.360 119.950 -0.004 0.000 2.126 140 F HA 0.037 4.567 4.527 0.005 0.000 0.299 140 F C 1.808 177.604 175.800 -0.006 0.000 1.096 140 F CA 1.448 59.443 58.000 -0.007 0.000 1.255 140 F CB -0.234 38.761 39.000 -0.008 0.000 0.997 140 F HN 0.637 nan 8.300 nan 0.000 0.479 141 L N -0.167 121.027 121.223 -0.048 0.000 2.610 141 L HA 0.164 4.506 4.340 0.004 0.000 0.232 141 L C 1.521 178.318 176.870 -0.120 0.000 1.149 141 L CA 0.600 55.356 54.840 -0.141 0.000 0.872 141 L CB -1.266 40.777 42.059 -0.026 0.000 0.992 141 L HN 0.397 nan 8.230 nan 0.000 0.447 142 G N 1.062 109.809 108.800 -0.087 0.000 2.246 142 G HA2 -0.327 3.636 3.960 0.004 0.000 0.273 142 G HA3 -0.327 3.636 3.960 0.004 0.000 0.273 142 G C 0.133 175.009 174.900 -0.041 0.000 1.055 142 G CA 0.164 45.225 45.100 -0.065 0.000 0.851 142 G HN 0.505 nan 8.290 nan 0.000 0.500 143 Q N -0.053 119.735 119.800 -0.020 0.000 2.431 143 Q HA 0.370 4.712 4.340 0.004 0.000 0.249 143 Q C 0.265 176.258 176.000 -0.012 0.000 1.025 143 Q CA -0.844 54.949 55.803 -0.016 0.000 0.835 143 Q CB 0.231 28.967 28.738 -0.003 0.000 1.207 143 Q HN 0.311 nan 8.270 nan 0.000 0.490 144 N N 3.455 122.139 118.700 -0.027 0.000 2.412 144 N HA -0.047 4.695 4.740 0.004 0.000 0.279 144 N C 0.126 175.604 175.510 -0.054 0.000 1.287 144 N CA 0.457 53.487 53.050 -0.034 0.000 0.948 144 N CB 0.585 39.045 38.487 -0.044 0.000 1.255 144 N HN 0.494 nan 8.380 nan 0.000 0.485 145 K N 2.002 122.373 120.400 -0.049 0.000 2.487 145 K HA -0.028 4.294 4.320 0.004 0.000 0.192 145 K C 0.873 177.376 176.600 -0.163 0.000 1.027 145 K CA 0.129 56.385 56.287 -0.051 0.000 1.054 145 K CB -0.055 32.434 32.500 -0.018 0.000 0.824 145 K HN 0.668 nan 8.250 nan 0.000 0.510 146 S N 0.925 116.524 115.700 -0.167 0.000 4.114 146 S HA -0.309 4.163 4.470 0.004 0.000 0.618 146 S C 0.882 175.362 174.600 -0.200 0.000 1.937 146 S CA 1.688 59.773 58.200 -0.192 0.000 4.228 146 S CB -1.309 61.725 63.200 -0.278 0.000 0.216 146 S HN 0.468 nan 8.310 nan 0.000 0.528 147 F N 0.790 120.686 119.950 -0.090 0.000 2.797 147 F HA 0.393 4.921 4.527 0.003 0.000 0.302 147 F C 1.959 177.722 175.800 -0.062 0.000 1.130 147 F CA 0.558 58.502 58.000 -0.094 0.000 1.387 147 F CB -0.976 38.020 39.000 -0.006 0.000 1.107 147 F HN 0.559 nan 8.300 nan 0.000 0.577 148 W N 2.435 123.361 121.300 -0.624 0.000 2.332 148 W HA -0.125 4.540 4.660 0.008 0.000 0.321 148 W C 2.227 178.468 176.519 -0.463 0.000 1.219 148 W CA 1.569 58.613 57.345 -0.502 0.000 1.277 148 W CB -0.659 28.500 29.460 -0.502 0.000 1.161 148 W HN 0.206 nan 8.180 nan 0.000 0.476 149 G N 1.252 109.666 108.800 -0.642 0.000 2.599 149 G HA2 -0.327 3.636 3.960 0.004 0.000 0.219 149 G HA3 -0.327 3.636 3.960 0.004 0.000 0.219 149 G C -0.915 173.300 174.900 -1.142 0.000 1.193 149 G CA 1.633 46.109 45.100 -1.041 0.000 0.778 149 G HN 0.240 nan 8.290 nan 0.000 0.589 150 P HA -0.060 nan 4.420 nan 0.000 0.220 150 P C 1.793 178.924 177.300 -0.281 0.000 1.144 150 P CA 0.841 63.688 63.100 -0.421 0.000 0.800 150 P CB -0.092 31.650 31.700 0.071 0.000 0.772 151 L N -1.158 119.789 121.223 -0.460 0.000 2.307 151 L HA 0.014 4.357 4.340 0.004 0.000 0.211 151 L C 2.002 178.342 176.870 -0.884 0.000 1.099 151 L CA 0.790 55.218 54.840 -0.686 0.000 0.816 151 L CB -0.741 40.821 42.059 -0.828 0.000 0.952 151 L HN -0.032 nan 8.230 nan 0.000 0.455 152 E N 0.594 120.222 120.200 -0.954 0.000 2.463 152 E HA -0.141 4.211 4.350 0.004 0.000 0.201 152 E C 2.009 178.351 176.600 -0.431 0.000 1.045 152 E CA 0.701 56.596 56.400 -0.841 0.000 0.872 152 E CB 0.055 29.221 29.700 -0.889 0.000 0.797 152 E HN 0.543 nan 8.360 nan 0.000 0.538 153 L N -0.220 120.819 121.223 -0.305 0.000 2.416 153 L HA -0.043 4.300 4.340 0.004 0.000 0.216 153 L C 2.230 179.036 176.870 -0.106 0.000 1.098 153 L CA 0.062 54.826 54.840 -0.126 0.000 0.840 153 L CB -0.070 41.986 42.059 -0.003 0.000 0.981 153 L HN 0.012 nan 8.230 nan 0.000 0.462 154 V N 1.476 121.292 119.914 -0.164 0.000 2.278 154 V HA -0.347 3.775 4.120 0.004 0.000 0.251 154 V C 2.580 178.652 176.094 -0.038 0.000 1.062 154 V CA 2.488 64.746 62.300 -0.070 0.000 1.038 154 V CB -0.811 30.962 31.823 -0.082 0.000 0.646 154 V HN 0.678 nan 8.190 nan 0.000 0.447 155 E N 1.082 121.236 120.200 -0.077 0.000 2.118 155 E HA -0.260 4.093 4.350 0.004 0.000 0.195 155 E C 1.503 178.105 176.600 0.004 0.000 0.992 155 E CA 1.355 57.743 56.400 -0.020 0.000 0.804 155 E CB -0.405 29.276 29.700 -0.031 0.000 0.741 155 E HN 0.574 nan 8.360 nan 0.000 0.458 156 K N 0.548 120.937 120.400 -0.018 0.000 3.025 156 K HA 0.166 4.488 4.320 0.004 0.000 0.260 156 K C 0.669 177.281 176.600 0.021 0.000 1.023 156 K CA 0.124 56.410 56.287 -0.002 0.000 1.194 156 K CB 0.172 32.662 32.500 -0.018 0.000 1.094 156 K HN 0.291 nan 8.250 nan 0.000 0.460 157 L N -1.414 119.837 121.223 0.047 0.000 3.481 157 L HA 0.133 4.475 4.340 0.004 0.000 0.338 157 L C -0.513 176.423 176.870 0.111 0.000 1.039 157 L CA -0.128 54.756 54.840 0.073 0.000 1.313 157 L CB 1.210 43.319 42.059 0.083 0.000 2.046 157 L HN -0.162 nan 8.230 nan 0.000 0.609 158 V N 0.288 120.288 119.914 0.143 0.000 2.612 158 V HA 0.264 4.386 4.120 0.004 0.000 0.301 158 V C -1.891 174.313 176.094 0.183 0.000 1.059 158 V CA -0.871 61.551 62.300 0.203 0.000 0.886 158 V CB 2.071 34.132 31.823 0.397 0.000 1.007 158 V HN -0.164 nan 8.190 nan 0.000 0.426 159 P HA -0.154 nan 4.420 nan 0.000 0.214 159 P C 1.203 178.589 177.300 0.143 0.000 1.163 159 P CA 1.275 64.443 63.100 0.113 0.000 0.889 159 P CB 0.345 32.096 31.700 0.086 0.000 0.790 160 E N -0.801 119.512 120.200 0.188 0.000 2.393 160 E HA -0.134 4.219 4.350 0.004 0.000 0.201 160 E C 1.862 178.629 176.600 0.278 0.000 1.025 160 E CA 1.253 57.782 56.400 0.215 0.000 0.856 160 E CB -0.979 28.844 29.700 0.206 0.000 0.771 160 E HN 0.262 nan 8.360 nan 0.000 0.526 161 A N 0.552 123.518 122.820 0.242 0.000 1.984 161 A HA 0.238 4.560 4.320 0.004 0.000 0.214 161 A C 2.231 179.879 177.584 0.106 0.000 1.173 161 A CA 0.835 52.895 52.037 0.039 0.000 0.673 161 A CB -0.337 18.529 19.000 -0.223 0.000 0.830 161 A HN 0.259 nan 8.150 nan 0.000 0.453 162 A N -0.170 122.707 122.820 0.096 0.000 2.234 162 A HA -0.128 4.194 4.320 0.004 0.000 0.216 162 A C 1.805 179.446 177.584 0.095 0.000 1.167 162 A CA 1.627 53.714 52.037 0.082 0.000 0.698 162 A CB -0.411 18.626 19.000 0.061 0.000 0.779 162 A HN 0.709 nan 8.150 nan 0.000 0.475 163 E N 0.060 120.324 120.200 0.106 0.000 2.099 163 E HA -0.052 4.300 4.350 0.004 0.000 0.191 163 E C 1.922 178.588 176.600 0.110 0.000 0.962 163 E CA 0.924 57.381 56.400 0.095 0.000 0.826 163 E CB -0.172 29.578 29.700 0.085 0.000 0.788 163 E HN 0.760 nan 8.360 nan 0.000 0.461 164 I N -1.536 119.110 120.570 0.127 0.000 2.480 164 I HA 0.009 4.181 4.170 0.004 0.000 0.251 164 I C 1.879 178.182 176.117 0.310 0.000 1.124 164 I CA 0.888 62.269 61.300 0.135 0.000 1.444 164 I CB -0.402 37.587 38.000 -0.018 0.000 1.098 164 I HN -0.143 nan 8.210 nan 0.000 0.428 165 T N 1.472 116.285 114.554 0.431 0.000 3.025 165 T HA 0.048 4.401 4.350 0.004 0.000 0.270 165 T C 1.817 176.681 174.700 0.274 0.000 1.126 165 T CA 1.363 63.733 62.100 0.450 0.000 1.105 165 T CB -0.137 68.860 68.868 0.215 0.000 0.884 165 T HN 0.623 nan 8.240 nan 0.000 0.522 166 A N 0.574 123.513 122.820 0.198 0.000 1.973 166 A HA 0.208 4.530 4.320 0.004 0.000 0.210 166 A C 2.493 180.153 177.584 0.128 0.000 1.200 166 A CA 0.658 52.777 52.037 0.137 0.000 0.707 166 A CB -0.391 18.666 19.000 0.095 0.000 0.862 166 A HN 0.370 nan 8.150 nan 0.000 0.461 167 S N 0.495 116.271 115.700 0.128 0.000 2.359 167 S HA -0.224 4.249 4.470 0.004 0.000 0.223 167 S C 2.111 176.761 174.600 0.083 0.000 1.039 167 S CA 2.048 60.303 58.200 0.092 0.000 1.042 167 S CB -1.012 62.237 63.200 0.082 0.000 0.915 167 S HN 0.964 nan 8.310 nan 0.000 0.439 168 V N 0.892 120.873 119.914 0.112 0.000 2.324 168 V HA -0.268 3.855 4.120 0.004 0.000 0.250 168 V C 1.947 178.057 176.094 0.027 0.000 1.060 168 V CA 1.908 64.236 62.300 0.047 0.000 1.042 168 V CB -0.902 30.939 31.823 0.030 0.000 0.650 168 V HN 0.352 nan 8.190 nan 0.000 0.450 169 K N 0.479 120.934 120.400 0.092 0.000 1.985 169 K HA -0.138 4.184 4.320 0.004 0.000 0.210 169 K C 1.557 178.184 176.600 0.044 0.000 1.047 169 K CA 1.853 58.188 56.287 0.080 0.000 0.932 169 K CB -0.471 32.099 32.500 0.118 0.000 0.716 169 K HN 0.478 nan 8.250 nan 0.000 0.439 170 D N 0.891 121.320 120.400 0.049 0.000 2.396 170 D HA -0.004 4.638 4.640 0.004 0.000 0.255 170 D C -0.580 175.734 176.300 0.023 0.000 1.224 170 D CA 0.368 54.388 54.000 0.034 0.000 0.894 170 D CB -0.209 40.614 40.800 0.038 0.000 0.939 170 D HN -0.034 nan 8.370 nan 0.000 0.506 171 L N 0.746 121.977 121.223 0.013 0.000 2.366 171 L HA 0.441 4.784 4.340 0.004 0.000 0.266 171 L C -2.643 174.219 176.870 -0.013 0.000 1.010 171 L CA -1.997 52.844 54.840 0.001 0.000 0.879 171 L CB 1.406 43.461 42.059 -0.005 0.000 1.228 171 L HN -0.268 nan 8.230 nan 0.000 0.439 172 P HA 0.402 nan 4.420 nan 0.000 0.271 172 P C 0.702 177.990 177.300 -0.020 0.000 1.244 172 P CA 0.720 63.812 63.100 -0.013 0.000 0.793 172 P CB 0.673 32.370 31.700 -0.005 0.000 0.984 173 G N -0.758 108.028 108.800 -0.023 0.000 2.234 173 G HA2 -0.254 3.708 3.960 0.004 0.000 0.260 173 G HA3 -0.254 3.708 3.960 0.004 0.000 0.260 173 G C -0.099 174.776 174.900 -0.042 0.000 0.987 173 G CA 0.129 45.214 45.100 -0.026 0.000 0.625 173 G HN 0.564 nan 8.290 nan 0.000 0.532 174 L N 1.395 122.584 121.223 -0.057 0.000 2.360 174 L HA 0.626 4.969 4.340 0.004 0.000 0.265 174 L C 1.146 177.950 176.870 -0.110 0.000 1.066 174 L CA -0.327 54.458 54.840 -0.093 0.000 0.929 174 L CB 0.289 42.281 42.059 -0.112 0.000 1.306 174 L HN 0.241 nan 8.230 nan 0.000 0.434 175 K N 0.519 120.859 120.400 -0.099 0.000 2.025 175 K HA 0.134 4.457 4.320 0.004 0.000 0.211 175 K C 0.375 176.892 176.600 -0.137 0.000 1.029 175 K CA 0.840 57.068 56.287 -0.097 0.000 0.948 175 K CB -0.456 32.002 32.500 -0.069 0.000 0.768 175 K HN 0.640 nan 8.250 nan 0.000 0.446 176 T N 1.620 116.093 114.554 -0.134 0.000 2.830 176 T HA -0.059 4.293 4.350 0.004 0.000 0.282 176 T C -2.194 172.346 174.700 -0.267 0.000 1.024 176 T CA -0.998 61.004 62.100 -0.163 0.000 1.144 176 T CB 0.237 69.022 68.868 -0.139 0.000 1.035 176 T HN -0.053 nan 8.240 nan 0.000 0.507 177 P HA -0.123 nan 4.420 nan 0.000 0.214 177 P C 1.807 178.719 177.300 -0.647 0.000 1.163 177 P CA 0.599 63.420 63.100 -0.464 0.000 0.889 177 P CB -0.119 31.455 31.700 -0.210 0.000 0.790 178 V N -0.284 119.325 119.914 -0.507 0.000 2.568 178 V HA -0.210 3.912 4.120 0.004 0.000 0.253 178 V C 2.506 178.398 176.094 -0.337 0.000 1.072 178 V CA 2.396 64.358 62.300 -0.564 0.000 1.084 178 V CB -1.908 29.726 31.823 -0.316 0.000 0.676 178 V HN 0.226 nan 8.190 nan 0.000 0.469 179 G N -0.315 108.300 108.800 -0.307 0.000 2.422 179 G HA2 -0.200 3.762 3.960 0.004 0.000 0.218 179 G HA3 -0.200 3.762 3.960 0.004 0.000 0.218 179 G C 1.771 176.480 174.900 -0.318 0.000 1.140 179 G CA 0.492 45.453 45.100 -0.233 0.000 0.775 179 G HN 0.461 nan 8.290 nan 0.000 0.545 180 R N -0.065 120.092 120.500 -0.573 0.000 2.075 180 R HA 0.044 4.387 4.340 0.004 0.000 0.226 180 R C 2.940 178.828 176.300 -0.687 0.000 1.114 180 R CA 0.861 56.481 56.100 -0.801 0.000 0.972 180 R CB -0.557 28.833 30.300 -1.516 0.000 0.869 180 R HN 0.318 nan 8.270 nan 0.000 0.437 181 G N 1.276 109.709 108.800 -0.611 0.000 2.418 181 G HA2 -0.270 3.693 3.960 0.004 0.000 0.217 181 G HA3 -0.270 3.693 3.960 0.004 0.000 0.217 181 G C 1.416 176.483 174.900 0.279 0.000 1.158 181 G CA 0.474 45.658 45.100 0.140 0.000 0.771 181 G HN 0.226 nan 8.290 nan 0.000 0.545 182 R N 0.473 121.049 120.500 0.126 0.000 2.081 182 R HA 0.023 4.365 4.340 0.004 0.000 0.235 182 R C 2.997 179.158 176.300 -0.232 0.000 1.131 182 R CA 1.204 57.274 56.100 -0.050 0.000 0.960 182 R CB -0.358 29.922 30.300 -0.032 0.000 0.856 182 R HN 0.359 nan 8.270 nan 0.000 0.436 183 A N 0.224 122.943 122.820 -0.170 0.000 1.929 183 A HA -0.174 4.148 4.320 0.004 0.000 0.216 183 A C 1.832 179.328 177.584 -0.145 0.000 1.176 183 A CA 0.854 52.775 52.037 -0.195 0.000 0.628 183 A CB -0.710 18.207 19.000 -0.137 0.000 0.816 183 A HN 0.545 nan 8.150 nan 0.000 0.444 184 W N 0.938 122.121 121.300 -0.195 0.000 2.333 184 W HA -0.214 4.447 4.660 0.002 0.000 0.316 184 W C 1.809 178.264 176.519 -0.107 0.000 1.215 184 W CA 2.155 59.456 57.345 -0.074 0.000 1.278 184 W CB -0.529 28.990 29.460 0.099 0.000 1.154 184 W HN 0.264 nan 8.180 nan 0.000 0.486 185 L N 0.370 121.566 121.223 -0.045 0.000 2.051 185 L HA -0.306 4.037 4.340 0.004 0.000 0.214 185 L C 2.645 179.251 176.870 -0.439 0.000 1.076 185 L CA 1.982 56.662 54.840 -0.266 0.000 0.758 185 L CB -1.051 40.814 42.059 -0.324 0.000 0.890 185 L HN 0.000 nan 8.230 nan 0.000 0.433 186 R N -0.137 119.956 120.500 -0.679 0.000 2.105 186 R HA -0.142 4.200 4.340 0.004 0.000 0.239 186 R C 2.284 178.352 176.300 -0.387 0.000 1.135 186 R CA 1.205 56.813 56.100 -0.819 0.000 0.967 186 R CB -0.358 29.191 30.300 -1.251 0.000 0.861 186 R HN 0.366 nan 8.270 nan 0.000 0.442 187 L N -0.332 120.695 121.223 -0.327 0.000 2.072 187 L HA -0.042 4.300 4.340 0.004 0.000 0.205 187 L C 2.575 179.327 176.870 -0.197 0.000 1.079 187 L CA 0.937 55.657 54.840 -0.201 0.000 0.752 187 L CB -0.476 41.456 42.059 -0.212 0.000 0.906 187 L HN 0.215 nan 8.230 nan 0.000 0.436 188 A N -0.379 122.215 122.820 -0.377 0.000 2.067 188 A HA -0.058 4.264 4.320 0.004 0.000 0.219 188 A C 1.391 178.951 177.584 -0.041 0.000 1.158 188 A CA 0.627 52.524 52.037 -0.235 0.000 0.661 188 A CB -0.325 18.385 19.000 -0.483 0.000 0.801 188 A HN 0.201 nan 8.150 nan 0.000 0.452 192 K N 0.439 120.832 120.400 -0.012 0.000 3.274 192 K HA -0.208 4.114 4.320 0.004 0.000 0.300 192 K C 0.366 176.907 176.600 -0.099 0.000 1.230 192 K CA 1.045 57.312 56.287 -0.034 0.000 0.884 192 K CB -0.750 31.732 32.500 -0.031 0.000 1.242 192 K HN 0.038 nan 8.250 nan 0.000 0.467 193 K N 0.322 120.621 120.400 -0.168 0.000 2.358 193 K HA 0.115 4.437 4.320 0.004 0.000 0.197 193 K C 1.566 177.867 176.600 -0.499 0.000 1.025 193 K CA -0.018 56.009 56.287 -0.434 0.000 1.104 193 K CB 0.195 32.278 32.500 -0.696 0.000 0.855 193 K HN 0.112 nan 8.250 nan 0.000 0.531 194 L N 2.358 123.503 121.223 -0.130 0.000 1.963 194 L HA -0.297 4.045 4.340 0.004 0.000 0.220 194 L C 2.204 179.113 176.870 0.065 0.000 1.076 194 L CA 2.506 57.386 54.840 0.067 0.000 0.772 194 L CB -1.160 40.980 42.059 0.134 0.000 0.892 194 L HN 0.284 nan 8.230 nan 0.000 0.435 195 S N -1.366 114.349 115.700 0.026 0.000 2.392 195 S HA -0.330 4.142 4.470 0.004 0.000 0.232 195 S C 1.912 176.516 174.600 0.006 0.000 1.041 195 S CA 1.548 59.768 58.200 0.034 0.000 1.026 195 S CB -0.928 62.275 63.200 0.005 0.000 0.845 195 S HN 0.699 nan 8.310 nan 0.000 0.465 196 E N 0.523 120.667 120.200 -0.094 0.000 2.007 196 E HA -0.126 4.226 4.350 0.004 0.000 0.194 196 E C 0.228 176.828 176.600 0.000 0.000 0.999 196 E CA 0.709 57.041 56.400 -0.114 0.000 0.811 196 E CB -0.266 29.269 29.700 -0.274 0.000 0.762 196 E HN 0.593 nan 8.360 nan 0.000 0.450 200 A N 2.270 125.152 122.820 0.104 0.000 1.892 200 A HA -0.098 4.224 4.320 0.004 0.000 0.218 200 A C 1.969 179.602 177.584 0.081 0.000 1.188 200 A CA 1.725 53.824 52.037 0.104 0.000 0.631 200 A CB -0.732 18.364 19.000 0.160 0.000 0.822 200 A HN 0.292 nan 8.150 nan 0.000 0.447 201 L N -1.090 120.186 121.223 0.088 0.000 1.955 201 L HA -0.220 4.122 4.340 0.004 0.000 0.213 201 L C 2.453 179.334 176.870 0.018 0.000 1.072 201 L CA 1.447 56.318 54.840 0.051 0.000 0.755 201 L CB -0.710 41.375 42.059 0.044 0.000 0.888 201 L HN 0.288 nan 8.230 nan 0.000 0.432 202 I N 0.380 120.954 120.570 0.006 0.000 2.236 202 I HA -0.325 3.848 4.170 0.004 0.000 0.249 202 I C 1.928 178.047 176.117 0.002 0.000 1.102 202 I CA 1.436 62.729 61.300 -0.012 0.000 1.365 202 I CB -0.757 37.239 38.000 -0.007 0.000 1.051 202 I HN 0.318 nan 8.210 nan 0.000 0.420 203 N N 1.007 119.717 118.700 0.017 0.000 2.515 203 N HA -0.044 4.698 4.740 0.004 0.000 0.191 203 N C 0.135 175.655 175.510 0.018 0.000 1.182 203 N CA 0.545 53.606 53.050 0.018 0.000 0.879 203 N CB 0.138 38.640 38.487 0.025 0.000 0.984 203 N HN 0.325 nan 8.380 nan 0.000 0.453 204 K N 0.326 120.736 120.400 0.017 0.000 3.253 204 K HA 0.208 4.530 4.320 0.004 0.000 0.174 204 K C 0.375 176.983 176.600 0.013 0.000 1.071 204 K CA -0.155 56.143 56.287 0.017 0.000 0.836 204 K CB 0.628 33.143 32.500 0.025 0.000 0.922 204 K HN 0.009 nan 8.250 nan 0.000 0.565 205 K N 0.540 120.945 120.400 0.008 0.000 2.574 205 K HA -0.092 4.230 4.320 0.004 0.000 0.193 205 K C 0.670 177.276 176.600 0.010 0.000 1.035 205 K CA 0.810 57.102 56.287 0.008 0.000 0.982 205 K CB 0.290 32.794 32.500 0.006 0.000 0.795 205 K HN 0.144 nan 8.250 nan 0.000 0.491 206 E N 0.414 120.617 120.200 0.006 0.000 2.152 206 E HA -0.066 4.286 4.350 0.004 0.000 0.192 206 E C 1.461 178.054 176.600 -0.012 0.000 0.983 206 E CA 0.880 57.279 56.400 -0.002 0.000 0.818 206 E CB 0.141 29.839 29.700 -0.003 0.000 0.758 206 E HN 0.233 nan 8.360 nan 0.000 0.467 207 L N -0.842 120.378 121.223 -0.004 0.000 2.500 207 L HA 0.161 4.503 4.340 0.004 0.000 0.219 207 L C 1.620 178.494 176.870 0.008 0.000 1.057 207 L CA -0.093 54.736 54.840 -0.019 0.000 0.854 207 L CB 0.001 42.056 42.059 -0.007 0.000 1.078 207 L HN 0.106 nan 8.230 nan 0.000 0.480 208 L N 0.571 121.827 121.223 0.056 0.000 2.549 208 L HA -0.104 4.238 4.340 0.004 0.000 0.230 208 L C 2.341 179.306 176.870 0.159 0.000 1.162 208 L CA 1.464 56.379 54.840 0.126 0.000 0.834 208 L CB -0.454 41.628 42.059 0.038 0.000 0.947 208 L HN 0.301 nan 8.230 nan 0.000 0.452 209 S N -2.481 113.262 115.700 0.072 0.000 2.501 209 S HA -0.103 4.369 4.470 0.004 0.000 0.220 209 S C 1.813 176.425 174.600 0.020 0.000 0.997 209 S CA 0.520 58.762 58.200 0.070 0.000 0.919 209 S CB -0.328 62.887 63.200 0.026 0.000 0.778 209 S HN 0.647 nan 8.310 nan 0.000 0.523 210 E N 0.450 120.591 120.200 -0.098 0.000 2.077 210 E HA -0.133 4.220 4.350 0.004 0.000 0.193 210 E C 1.052 177.468 176.600 -0.306 0.000 0.989 210 E CA 1.248 57.472 56.400 -0.293 0.000 0.800 210 E CB -0.146 29.214 29.700 -0.567 0.000 0.746 210 E HN 0.632 nan 8.360 nan 0.000 0.452 211 F N -0.921 119.073 119.950 0.073 0.000 2.374 211 F HA 0.151 4.680 4.527 0.003 0.000 0.291 211 F C 0.519 176.262 175.800 -0.095 0.000 1.084 211 F CA 0.231 58.225 58.000 -0.010 0.000 1.413 211 F CB -0.123 38.882 39.000 0.007 0.000 1.099 211 F HN -0.086 nan 8.300 nan 0.000 0.534 212 Y N 0.814 121.222 120.300 0.180 0.000 2.419 212 Y HA 0.326 4.879 4.550 0.005 0.000 0.328 212 Y C 0.993 176.935 175.900 0.070 0.000 1.162 212 Y CA -1.707 56.467 58.100 0.123 0.000 1.174 212 Y CB 0.392 38.929 38.460 0.128 0.000 1.228 212 Y HN -0.186 nan 8.280 nan 0.000 0.473 213 E N 0.267 120.587 120.200 0.201 0.000 3.473 213 E HA -0.044 4.308 4.350 0.004 0.000 0.309 213 E C 0.958 177.634 176.600 0.126 0.000 1.502 213 E CA 0.125 56.596 56.400 0.119 0.000 1.525 213 E CB 0.312 30.062 29.700 0.084 0.000 1.183 213 E HN 0.493 nan 8.360 nan 0.000 0.757 214 V N 0.569 120.535 119.914 0.087 0.000 3.174 214 V HA -0.103 4.020 4.120 0.004 0.000 0.254 214 V C 0.560 176.703 176.094 0.082 0.000 1.120 214 V CA 1.529 63.873 62.300 0.072 0.000 1.114 214 V CB -0.431 31.421 31.823 0.048 0.000 0.756 214 V HN 0.602 nan 8.190 nan 0.000 0.467 215 N N 0.615 119.375 118.700 0.100 0.000 2.535 215 N HA 0.485 5.227 4.740 0.004 0.000 0.294 215 N C -0.227 175.399 175.510 0.193 0.000 1.408 215 N CA 0.337 53.457 53.050 0.116 0.000 0.927 215 N CB 0.666 39.212 38.487 0.097 0.000 1.276 215 N HN 0.361 nan 8.380 nan 0.000 0.505 216 A N 0.128 123.081 122.820 0.221 0.000 2.259 216 A HA 0.511 4.833 4.320 0.004 0.000 0.278 216 A C 0.320 178.050 177.584 0.243 0.000 1.107 216 A CA -0.806 51.449 52.037 0.364 0.000 0.828 216 A CB 0.290 19.562 19.000 0.453 0.000 1.111 216 A HN 0.490 nan 8.150 nan 0.000 0.498 221 E N 0.657 120.854 120.200 -0.005 0.000 2.070 221 E HA -0.261 4.091 4.350 0.004 0.000 0.197 221 E C 0.878 177.473 176.600 -0.009 0.000 1.004 221 E CA 2.118 58.515 56.400 -0.004 0.000 0.805 221 E CB 0.125 29.824 29.700 -0.001 0.000 0.744 221 E HN 0.349 nan 8.360 nan 0.000 0.451 222 E N -0.080 120.110 120.200 -0.018 0.000 2.147 222 E HA -0.180 4.172 4.350 0.004 0.000 0.199 222 E C 1.849 178.439 176.600 -0.016 0.000 1.005 222 E CA 1.253 57.640 56.400 -0.021 0.000 0.810 222 E CB -0.753 28.921 29.700 -0.045 0.000 0.736 222 E HN 0.477 nan 8.360 nan 0.000 0.460 223 G N 0.665 109.451 108.800 -0.024 0.000 2.480 223 G HA2 -0.281 3.682 3.960 0.004 0.000 0.216 223 G HA3 -0.281 3.682 3.960 0.004 0.000 0.216 223 G C 1.702 176.600 174.900 -0.003 0.000 1.200 223 G CA 1.367 46.453 45.100 -0.023 0.000 0.782 223 G HN 0.434 nan 8.290 nan 0.000 0.554 224 A N 0.702 123.520 122.820 -0.002 0.000 1.902 224 A HA 0.027 4.350 4.320 0.004 0.000 0.217 224 A C 2.382 179.975 177.584 0.013 0.000 1.181 224 A CA 1.476 53.517 52.037 0.008 0.000 0.623 224 A CB -0.307 18.696 19.000 0.005 0.000 0.818 224 A HN 0.285 nan 8.150 nan 0.000 0.443 225 I N 0.354 120.930 120.570 0.010 0.000 2.069 225 I HA -0.283 3.890 4.170 0.004 0.000 0.237 225 I C 2.509 178.640 176.117 0.023 0.000 1.053 225 I CA 1.637 62.944 61.300 0.013 0.000 1.311 225 I CB -1.432 36.573 38.000 0.008 0.000 1.030 225 I HN 0.324 nan 8.210 nan 0.000 0.398 226 I N 0.977 121.564 120.570 0.028 0.000 2.208 226 I HA -0.281 3.891 4.170 0.004 0.000 0.245 226 I C 2.710 178.865 176.117 0.063 0.000 1.097 226 I CA 1.443 62.772 61.300 0.050 0.000 1.363 226 I CB -0.573 37.459 38.000 0.053 0.000 1.051 226 I HN 0.170 nan 8.210 nan 0.000 0.413 227 A N 0.891 123.743 122.820 0.053 0.000 1.972 227 A HA -0.097 4.226 4.320 0.004 0.000 0.219 227 A C 2.353 179.965 177.584 0.047 0.000 1.169 227 A CA 1.819 53.892 52.037 0.060 0.000 0.635 227 A CB -1.176 17.855 19.000 0.050 0.000 0.810 227 A HN 0.487 nan 8.150 nan 0.000 0.446 228 G N -1.118 107.702 108.800 0.033 0.000 2.712 228 G HA2 0.187 4.150 3.960 0.004 0.000 0.212 228 G HA3 0.187 4.150 3.960 0.004 0.000 0.212 228 G C 1.279 176.191 174.900 0.020 0.000 1.142 228 G CA 0.525 45.639 45.100 0.022 0.000 0.789 228 G HN 0.430 nan 8.290 nan 0.000 0.535 229 L N -0.290 120.951 121.223 0.030 0.000 2.463 229 L HA 0.297 4.639 4.340 0.004 0.000 0.219 229 L C 2.227 179.111 176.870 0.025 0.000 1.088 229 L CA -0.005 54.849 54.840 0.024 0.000 0.849 229 L CB -0.051 42.027 42.059 0.031 0.000 1.012 229 L HN 0.098 nan 8.230 nan 0.000 0.468 230 L N -0.285 120.967 121.223 0.048 0.000 2.642 230 L HA -0.131 4.212 4.340 0.004 0.000 0.236 230 L C 2.274 179.148 176.870 0.008 0.000 1.169 230 L CA 0.197 55.068 54.840 0.052 0.000 0.851 230 L CB -0.480 41.647 42.059 0.114 0.000 0.968 230 L HN 0.123 nan 8.230 nan 0.000 0.453 231 V N 0.110 120.023 119.914 -0.000 0.000 2.295 231 V HA -0.204 3.918 4.120 0.004 0.000 0.246 231 V C 2.583 178.659 176.094 -0.031 0.000 1.049 231 V CA 1.933 64.223 62.300 -0.016 0.000 1.024 231 V CB -1.239 30.576 31.823 -0.013 0.000 0.648 231 V HN 0.585 nan 8.190 nan 0.000 0.447 232 G N -0.304 108.476 108.800 -0.033 0.000 2.564 232 G HA2 -0.162 3.801 3.960 0.004 0.000 0.216 232 G HA3 -0.162 3.801 3.960 0.004 0.000 0.216 232 G C 1.385 176.243 174.900 -0.069 0.000 1.124 232 G CA 0.575 45.647 45.100 -0.046 0.000 0.764 232 G HN 0.520 nan 8.290 nan 0.000 0.550 233 L N -0.094 121.081 121.223 -0.081 0.000 2.477 233 L HA 0.098 4.441 4.340 0.004 0.000 0.220 233 L C 2.103 178.930 176.870 -0.071 0.000 1.106 233 L CA -0.086 54.687 54.840 -0.112 0.000 0.851 233 L CB -0.232 41.728 42.059 -0.165 0.000 0.994 233 L HN 0.073 nan 8.230 nan 0.000 0.462 234 N N 0.312 118.981 118.700 -0.052 0.000 2.272 234 N HA -0.180 4.562 4.740 0.004 0.000 0.185 234 N C 1.797 177.283 175.510 -0.041 0.000 1.014 234 N CA 1.215 54.239 53.050 -0.043 0.000 0.870 234 N CB -0.151 38.311 38.487 -0.043 0.000 0.975 234 N HN 0.201 nan 8.380 nan 0.000 0.433 235 V N 1.514 121.400 119.914 -0.047 0.000 2.970 235 V HA -0.022 4.101 4.120 0.004 0.000 0.260 235 V C 0.637 176.699 176.094 -0.053 0.000 1.100 235 V CA 0.372 62.644 62.300 -0.046 0.000 1.122 235 V CB -0.193 31.603 31.823 -0.046 0.000 0.721 235 V HN 0.012 nan 8.190 nan 0.000 0.483 236 I N 1.886 122.419 120.570 -0.061 0.000 2.648 236 I HA 0.176 4.348 4.170 0.004 0.000 0.284 236 I C -0.093 175.994 176.117 -0.049 0.000 1.153 236 I CA 0.482 61.741 61.300 -0.069 0.000 1.426 236 I CB 0.125 38.075 38.000 -0.083 0.000 1.381 236 I HN 0.274 nan 8.210 nan 0.000 0.571 237 D N 6.349 126.709 120.400 -0.066 0.000 2.479 237 D HA 0.458 5.100 4.640 0.004 0.000 0.247 237 D C 0.207 176.462 176.300 -0.074 0.000 1.119 237 D CA -0.110 53.857 54.000 -0.054 0.000 0.922 237 D CB 1.535 42.298 40.800 -0.062 0.000 1.014 237 D HN 0.593 nan 8.370 nan 0.000 0.510 238 A N 2.128 124.929 122.820 -0.032 0.000 2.240 238 A HA 0.618 4.940 4.320 0.004 0.000 0.292 238 A C 0.361 177.895 177.584 -0.083 0.000 1.121 238 A CA -0.490 51.489 52.037 -0.097 0.000 0.851 238 A CB 0.894 19.928 19.000 0.057 0.000 1.167 238 A HN 0.424 nan 8.150 nan 0.000 0.503 239 N N -0.433 118.112 118.700 -0.257 0.000 3.507 239 N HA 0.201 4.944 4.740 0.004 0.000 0.212 239 N C -2.029 173.375 175.510 -0.177 0.000 1.340 239 N CA -0.150 52.849 53.050 -0.086 0.000 0.844 239 N CB 0.196 38.643 38.487 -0.067 0.000 1.647 239 N HN 0.323 nan 8.380 nan 0.000 0.694 240 F N 0.729 120.718 119.950 0.066 0.000 2.408 240 F HA 0.579 5.109 4.527 0.004 0.000 0.325 240 F C 1.414 177.243 175.800 0.049 0.000 1.082 240 F CA -0.454 57.591 58.000 0.074 0.000 1.032 240 F CB 0.742 39.802 39.000 0.101 0.000 1.259 240 F HN 0.204 nan 8.300 nan 0.000 0.503 244 G N 1.394 110.207 108.800 0.023 0.000 2.476 244 G HA2 0.278 4.241 3.960 0.004 0.000 0.309 244 G HA3 0.278 4.241 3.960 0.004 0.000 0.309 244 G C -2.111 172.799 174.900 0.017 0.000 1.575 244 G CA -0.497 44.616 45.100 0.021 0.000 0.913 244 G HN 0.503 nan 8.290 nan 0.000 0.623 245 E N 0.478 120.687 120.200 0.015 0.000 2.235 245 E HA 0.679 5.031 4.350 0.004 0.000 0.265 245 E C -0.765 175.842 176.600 0.012 0.000 0.940 245 E CA -0.858 55.550 56.400 0.013 0.000 0.819 245 E CB 1.740 31.447 29.700 0.012 0.000 1.206 245 E HN 0.321 nan 8.360 nan 0.000 0.409 246 D N 2.972 123.378 120.400 0.010 0.000 2.557 246 D HA 0.040 4.683 4.640 0.004 0.000 0.317 246 D C 0.930 177.234 176.300 0.008 0.000 1.403 246 D CA 0.169 54.174 54.000 0.009 0.000 0.886 246 D CB 0.500 41.305 40.800 0.009 0.000 1.363 246 D HN 0.254 nan 8.370 nan 0.000 0.458 247 L N 0.818 122.045 121.223 0.008 0.000 2.240 247 L HA 0.072 4.414 4.340 0.004 0.000 0.211 247 L C 0.775 177.648 176.870 0.007 0.000 1.106 247 L CA 1.176 56.020 54.840 0.007 0.000 0.793 247 L CB -0.164 41.899 42.059 0.007 0.000 0.927 247 L HN -0.138 nan 8.230 nan 0.000 0.446 248 D N -0.565 119.839 120.400 0.007 0.000 2.304 248 D HA 0.191 4.834 4.640 0.004 0.000 0.250 248 D C 0.103 176.407 176.300 0.007 0.000 1.107 248 D CA 0.158 54.162 54.000 0.007 0.000 0.885 248 D CB 1.801 42.605 40.800 0.008 0.000 1.192 248 D HN -0.046 nan 8.370 nan 0.000 0.436 249 S N 0.000 115.704 115.700 0.006 0.000 2.498 249 S HA 0.000 4.472 4.470 0.004 0.000 0.327 249 S CA 0.000 58.203 58.200 0.006 0.000 1.107 249 S CB 0.000 63.203 63.200 0.005 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517