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 2abl_1_A DATA FIRST_RESID 75 DATA SEQUENCE MGPSENDPNL FVALYDFVAS GDNTLSITKG EKLRVLGYNH NGEWCEAQTK DATA SEQUENCE NGQGWVPSNY ITPVNSLEKH SWYHGPVSRN AAEYLLSSGI NGSFLVRESE DATA SEQUENCE SSPGQRSISL RYEGRVYHYR INTASDGKLY VSSESRFNTL AELVHHHSTV DATA SEQUENCE ADGLITTLHY PAP 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.306 176.300 0.009 0.000 1.140 75 M CA 0.000 55.305 55.300 0.008 0.000 0.988 75 M CB 0.000 32.604 32.600 0.007 0.000 1.302 76 G N 4.026 112.831 108.800 0.010 0.000 2.661 76 G HA2 0.068 4.026 3.960 -0.004 0.000 0.685 76 G HA3 0.068 4.026 3.960 -0.004 0.000 0.685 76 G C -3.155 171.754 174.900 0.015 0.000 1.298 76 G CA -1.242 43.865 45.100 0.012 0.000 0.855 76 G HN 0.444 nan 8.290 nan 0.000 0.560 77 P HA 0.446 nan 4.420 nan 0.000 0.270 77 P C 0.420 177.731 177.300 0.019 0.000 1.223 77 P CA 0.218 63.332 63.100 0.022 0.000 0.785 77 P CB 0.798 32.516 31.700 0.031 0.000 0.923 78 S N 0.536 116.249 115.700 0.021 0.000 2.560 78 S HA -0.023 4.445 4.470 -0.004 0.000 0.284 78 S C 1.394 176.003 174.600 0.015 0.000 1.327 78 S CA -0.132 58.079 58.200 0.019 0.000 1.055 78 S CB 0.065 63.280 63.200 0.024 0.000 0.868 78 S HN 0.541 nan 8.310 nan 0.000 0.506 79 E N 3.274 123.479 120.200 0.009 0.000 2.273 79 E HA -0.209 4.138 4.350 -0.004 0.000 0.198 79 E C 0.626 177.223 176.600 -0.006 0.000 1.002 79 E CA 1.251 57.651 56.400 0.001 0.000 0.828 79 E CB -0.235 29.464 29.700 -0.001 0.000 0.747 79 E HN 0.579 nan 8.360 nan 0.000 0.491 80 N N 1.163 119.865 118.700 0.003 0.000 2.275 80 N HA 0.006 4.744 4.740 -0.004 0.000 0.236 80 N C -0.709 174.807 175.510 0.010 0.000 1.154 80 N CA -0.073 52.977 53.050 -0.000 0.000 0.866 80 N CB 0.422 38.917 38.487 0.014 0.000 1.093 80 N HN 0.146 nan 8.380 nan 0.000 0.515 81 D N 2.103 122.512 120.400 0.015 0.000 2.383 81 D HA 0.060 4.697 4.640 -0.004 0.000 0.252 81 D C -1.329 174.986 176.300 0.025 0.000 1.166 81 D CA -1.665 52.354 54.000 0.032 0.000 0.879 81 D CB 1.576 42.399 40.800 0.040 0.000 1.164 81 D HN 0.080 nan 8.370 nan 0.000 0.462 82 P HA -0.088 nan 4.420 nan 0.000 0.228 82 P C 0.055 177.409 177.300 0.089 0.000 1.151 82 P CA 0.853 63.966 63.100 0.021 0.000 0.770 82 P CB 0.265 31.983 31.700 0.030 0.000 0.786 83 N N -1.144 117.641 118.700 0.141 0.000 2.230 83 N HA 0.093 4.831 4.740 -0.004 0.000 0.202 83 N C 0.045 175.762 175.510 0.345 0.000 1.119 83 N CA -0.381 52.830 53.050 0.269 0.000 0.851 83 N CB -0.039 38.536 38.487 0.146 0.000 0.990 83 N HN 0.020 nan 8.380 nan 0.000 0.497 84 L N 1.265 122.600 121.223 0.186 0.000 2.361 84 L HA 0.360 4.698 4.340 -0.004 0.000 0.278 84 L C -1.037 175.897 176.870 0.108 0.000 1.113 84 L CA 0.202 55.132 54.840 0.150 0.000 0.849 84 L CB -0.151 41.930 42.059 0.036 0.000 1.155 84 L HN -0.102 nan 8.230 nan 0.000 0.452 85 F N 3.749 123.693 119.950 -0.010 0.000 2.579 85 F HA 0.675 5.200 4.527 -0.003 0.000 0.324 85 F C -0.127 175.670 175.800 -0.005 0.000 1.058 85 F CA -0.686 57.311 58.000 -0.005 0.000 0.944 85 F CB 2.049 41.047 39.000 -0.002 0.000 1.245 85 F HN 0.199 nan 8.300 nan 0.000 0.477 86 V N 1.602 121.587 119.914 0.118 0.000 2.680 86 V HA 0.824 4.942 4.120 -0.004 0.000 0.309 86 V C -0.757 175.399 176.094 0.102 0.000 1.052 86 V CA -0.900 61.449 62.300 0.081 0.000 0.908 86 V CB 1.701 33.527 31.823 0.006 0.000 1.001 86 V HN 0.932 nan 8.190 nan 0.000 0.431 87 A N 5.838 128.713 122.820 0.092 0.000 2.451 87 A HA 0.419 4.737 4.320 -0.004 0.000 0.266 87 A C 0.742 178.346 177.584 0.034 0.000 1.119 87 A CA 0.002 52.103 52.037 0.106 0.000 0.786 87 A CB 0.138 19.213 19.000 0.126 0.000 1.061 87 A HN 0.989 nan 8.150 nan 0.000 0.503 88 L N 1.564 122.792 121.223 0.008 0.000 2.270 88 L HA 0.094 4.431 4.340 -0.004 0.000 0.210 88 L C -0.223 176.376 176.870 -0.452 0.000 1.104 88 L CA 0.869 55.551 54.840 -0.262 0.000 0.804 88 L CB -0.206 41.615 42.059 -0.396 0.000 0.937 88 L HN 0.786 nan 8.230 nan 0.000 0.450 89 Y N -2.184 118.153 120.300 0.061 0.000 2.644 89 Y HA 0.298 4.845 4.550 -0.004 0.000 0.338 89 Y C -0.643 175.393 175.900 0.227 0.000 1.119 89 Y CA -1.799 56.343 58.100 0.070 0.000 1.060 89 Y CB 0.772 39.164 38.460 -0.112 0.000 1.294 89 Y HN -0.213 nan 8.280 nan 0.000 0.472 90 D N 1.326 121.959 120.400 0.389 0.000 2.350 90 D HA 0.201 4.839 4.640 -0.004 0.000 0.249 90 D C -1.200 175.378 176.300 0.463 0.000 1.119 90 D CA 0.262 54.460 54.000 0.329 0.000 0.886 90 D CB 0.804 41.722 40.800 0.198 0.000 1.195 90 D HN 0.293 nan 8.370 nan 0.000 0.437 91 F N 2.310 122.362 119.950 0.170 0.000 2.467 91 F HA 0.394 4.919 4.527 -0.004 0.000 0.336 91 F C -1.124 174.686 175.800 0.016 0.000 1.123 91 F CA -0.973 57.029 58.000 0.004 0.000 0.964 91 F CB 1.271 40.131 39.000 -0.233 0.000 1.136 91 F HN 0.029 nan 8.300 nan 0.000 0.447 92 V N 6.587 126.106 119.914 -0.659 0.000 2.370 92 V HA 0.619 4.737 4.120 -0.004 0.000 0.283 92 V C 0.336 175.968 176.094 -0.770 0.000 1.023 92 V CA -0.840 61.147 62.300 -0.523 0.000 0.857 92 V CB 0.920 32.602 31.823 -0.236 0.000 0.985 92 V HN 1.037 nan 8.190 nan 0.000 0.443 93 A N 4.134 126.644 122.820 -0.517 0.000 2.531 93 A HA 0.327 4.644 4.320 -0.004 0.000 0.236 93 A C 1.408 178.900 177.584 -0.154 0.000 1.062 93 A CA 0.572 52.443 52.037 -0.278 0.000 0.760 93 A CB 0.245 19.208 19.000 -0.062 0.000 0.995 93 A HN 1.126 nan 8.150 nan 0.000 0.501 94 S N 2.145 117.810 115.700 -0.059 0.000 2.387 94 S HA 0.412 4.880 4.470 -0.004 0.000 0.221 94 S C 1.059 175.661 174.600 0.003 0.000 1.041 94 S CA 0.627 58.817 58.200 -0.018 0.000 0.959 94 S CB -0.269 62.949 63.200 0.030 0.000 0.843 94 S HN 1.552 nan 8.310 nan 0.000 0.488 95 G N 0.632 109.449 108.800 0.028 0.000 2.896 95 G HA2 0.487 4.444 3.960 -0.004 0.000 0.247 95 G HA3 0.487 4.444 3.960 -0.004 0.000 0.247 95 G C -1.700 173.229 174.900 0.048 0.000 1.187 95 G CA -0.214 44.903 45.100 0.028 0.000 0.837 95 G HN 0.168 nan 8.290 nan 0.000 0.559 96 D N -0.988 119.443 120.400 0.052 0.000 2.478 96 D HA 0.273 4.911 4.640 -0.004 0.000 0.269 96 D C 1.115 177.478 176.300 0.106 0.000 1.232 96 D CA -0.061 53.981 54.000 0.069 0.000 1.059 96 D CB 0.791 41.623 40.800 0.053 0.000 1.104 96 D HN 0.384 nan 8.370 nan 0.000 0.566 97 N N -1.778 117.004 118.700 0.136 0.000 2.887 97 N HA -0.177 4.560 4.740 -0.004 0.000 0.219 97 N C -0.367 175.339 175.510 0.327 0.000 0.855 97 N CA 1.721 54.909 53.050 0.231 0.000 1.164 97 N CB -1.281 37.328 38.487 0.204 0.000 0.969 97 N HN 0.628 nan 8.380 nan 0.000 0.610 98 T N -0.136 114.585 114.554 0.278 0.000 2.907 98 T HA 0.649 4.997 4.350 -0.004 0.000 0.284 98 T C 0.039 174.911 174.700 0.287 0.000 1.004 98 T CA -0.796 61.541 62.100 0.393 0.000 1.063 98 T CB 2.742 71.879 68.868 0.449 0.000 0.992 98 T HN 0.223 nan 8.240 nan 0.000 0.483 99 L N 1.804 123.226 121.223 0.332 0.000 2.333 99 L HA 0.577 4.914 4.340 -0.004 0.000 0.280 99 L C -0.194 176.815 176.870 0.231 0.000 1.004 99 L CA -0.278 54.682 54.840 0.200 0.000 0.820 99 L CB 1.886 44.023 42.059 0.130 0.000 1.247 99 L HN 0.797 nan 8.230 nan 0.000 0.416 100 S N 6.196 121.955 115.700 0.098 0.000 2.531 100 S HA 0.636 5.104 4.470 -0.004 0.000 0.279 100 S C -0.183 174.478 174.600 0.101 0.000 1.305 100 S CA -0.272 57.954 58.200 0.044 0.000 1.058 100 S CB 0.089 63.275 63.200 -0.024 0.000 0.899 100 S HN 0.582 nan 8.310 nan 0.000 0.493 101 I N -0.497 120.159 120.570 0.144 0.000 2.865 101 I HA 0.674 4.842 4.170 -0.004 0.000 0.302 101 I C -0.557 175.643 176.117 0.139 0.000 1.140 101 I CA -0.770 60.612 61.300 0.138 0.000 1.021 101 I CB 2.420 40.518 38.000 0.162 0.000 1.233 101 I HN 0.289 nan 8.210 nan 0.000 0.427 102 T N 2.136 116.755 114.554 0.107 0.000 2.918 102 T HA 0.317 4.665 4.350 -0.004 0.000 0.286 102 T C -0.332 174.425 174.700 0.096 0.000 1.026 102 T CA -0.719 61.439 62.100 0.097 0.000 1.031 102 T CB 1.642 70.547 68.868 0.062 0.000 1.046 102 T HN 0.591 nan 8.240 nan 0.000 0.479 103 K N 0.826 121.280 120.400 0.089 0.000 2.484 103 K HA 0.269 4.587 4.320 -0.004 0.000 0.280 103 K C 1.286 177.902 176.600 0.026 0.000 1.013 103 K CA 1.248 57.563 56.287 0.048 0.000 1.029 103 K CB -0.276 32.241 32.500 0.028 0.000 0.902 103 K HN 0.912 nan 8.250 nan 0.000 0.481 104 G N 2.811 111.618 108.800 0.012 0.000 2.258 104 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.233 104 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.233 104 G C 0.025 174.937 174.900 0.019 0.000 1.006 104 G CA 0.192 45.295 45.100 0.005 0.000 0.620 104 G HN 0.678 nan 8.290 nan 0.000 0.511 105 E N 1.524 121.746 120.200 0.036 0.000 2.360 105 E HA 0.397 4.745 4.350 -0.004 0.000 0.269 105 E C 0.124 176.755 176.600 0.051 0.000 1.022 105 E CA -0.398 56.027 56.400 0.042 0.000 0.887 105 E CB 0.363 30.094 29.700 0.051 0.000 0.990 105 E HN 0.134 nan 8.360 nan 0.000 0.426 106 K N 3.431 123.858 120.400 0.045 0.000 2.118 106 K HA 0.418 4.736 4.320 -0.004 0.000 0.264 106 K C -0.548 176.089 176.600 0.061 0.000 1.000 106 K CA -0.576 55.745 56.287 0.057 0.000 0.929 106 K CB 0.816 33.341 32.500 0.041 0.000 1.021 106 K HN 0.310 nan 8.250 nan 0.000 0.463 107 L N 0.222 121.497 121.223 0.086 0.000 2.359 107 L HA 0.554 4.891 4.340 -0.004 0.000 0.256 107 L C -0.334 176.584 176.870 0.080 0.000 1.026 107 L CA -0.801 54.076 54.840 0.062 0.000 0.828 107 L CB 1.404 43.492 42.059 0.049 0.000 1.406 107 L HN 0.519 nan 8.230 nan 0.000 0.413 108 R N 0.293 120.802 120.500 0.016 0.000 2.480 108 R HA 0.808 5.146 4.340 -0.004 0.000 0.306 108 R C -1.814 174.426 176.300 -0.099 0.000 0.958 108 R CA -0.528 55.581 56.100 0.015 0.000 0.861 108 R CB 1.774 32.077 30.300 0.004 0.000 1.171 108 R HN 0.474 nan 8.270 nan 0.000 0.445 109 V N 6.891 126.700 119.914 -0.175 0.000 2.439 109 V HA 0.211 4.329 4.120 -0.004 0.000 0.282 109 V C 0.961 176.888 176.094 -0.279 0.000 1.039 109 V CA -0.382 61.683 62.300 -0.391 0.000 0.913 109 V CB 1.607 32.947 31.823 -0.804 0.000 0.983 109 V HN 0.838 nan 8.190 nan 0.000 0.460 110 L N 3.618 124.653 121.223 -0.314 0.000 2.357 110 L HA 0.560 4.898 4.340 -0.004 0.000 0.211 110 L C 1.028 177.755 176.870 -0.238 0.000 1.075 110 L CA 0.768 55.471 54.840 -0.228 0.000 0.830 110 L CB 0.130 42.057 42.059 -0.220 0.000 0.996 110 L HN 0.806 nan 8.230 nan 0.000 0.467 111 G N -1.755 106.815 108.800 -0.384 0.000 2.466 111 G HA2 0.437 4.395 3.960 -0.004 0.000 0.291 111 G HA3 0.437 4.395 3.960 -0.004 0.000 0.291 111 G C -2.203 172.479 174.900 -0.362 0.000 1.460 111 G CA -0.527 44.420 45.100 -0.254 0.000 0.791 111 G HN -0.226 nan 8.290 nan 0.000 0.505 112 Y N 0.647 121.037 120.300 0.151 0.000 2.549 112 Y HA 0.509 5.056 4.550 -0.004 0.000 0.339 112 Y C 0.972 177.107 175.900 0.392 0.000 1.053 112 Y CA -0.854 57.396 58.100 0.251 0.000 1.105 112 Y CB 1.734 40.284 38.460 0.150 0.000 1.258 112 Y HN 0.756 nan 8.280 nan 0.000 0.478 113 N N 0.912 119.954 118.700 0.571 0.000 2.328 113 N HA -0.081 4.657 4.740 -0.004 0.000 0.277 113 N C 1.129 176.765 175.510 0.209 0.000 1.286 113 N CA 0.271 53.490 53.050 0.282 0.000 0.949 113 N CB -0.282 38.195 38.487 -0.016 0.000 1.136 113 N HN 0.911 nan 8.380 nan 0.000 0.550 114 H N -0.933 118.189 119.070 0.087 0.000 2.457 114 H HA -0.086 4.467 4.556 -0.004 0.000 0.297 114 H C 0.041 175.409 175.328 0.066 0.000 1.092 114 H CA 1.751 57.840 56.048 0.068 0.000 1.309 114 H CB -0.443 29.331 29.762 0.020 0.000 1.382 114 H HN 0.684 nan 8.280 nan 0.000 0.535 115 N N -0.544 117.885 118.700 -0.451 0.000 2.187 115 N HA 0.125 4.862 4.740 -0.004 0.000 0.212 115 N C 1.416 176.861 175.510 -0.107 0.000 1.152 115 N CA 0.476 53.369 53.050 -0.261 0.000 0.872 115 N CB 0.335 38.612 38.487 -0.349 0.000 1.025 115 N HN 0.498 nan 8.380 nan 0.000 0.514 116 G N 0.749 109.540 108.800 -0.016 0.000 2.184 116 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.264 116 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.264 116 G C 0.684 175.667 174.900 0.139 0.000 0.975 116 G CA 0.550 45.671 45.100 0.035 0.000 0.642 116 G HN 0.474 nan 8.290 nan 0.000 0.536 117 E N -1.660 118.614 120.200 0.124 0.000 2.358 117 E HA 0.120 4.467 4.350 -0.004 0.000 0.195 117 E C 0.455 177.152 176.600 0.161 0.000 1.010 117 E CA 0.454 56.936 56.400 0.136 0.000 0.856 117 E CB 0.205 30.018 29.700 0.188 0.000 0.795 117 E HN 0.626 nan 8.360 nan 0.000 0.504 118 W N -0.491 120.869 121.300 0.100 0.000 2.950 118 W HA 0.353 5.011 4.660 -0.003 0.000 0.340 118 W C -0.772 175.954 176.519 0.344 0.000 1.139 118 W CA -0.645 56.792 57.345 0.153 0.000 1.188 118 W CB 1.274 30.764 29.460 0.049 0.000 1.426 118 W HN -0.229 nan 8.180 nan 0.000 0.531 119 C N 1.402 120.956 119.300 0.424 0.000 2.507 119 C HA 0.413 4.871 4.460 -0.004 0.000 0.319 119 C C -0.083 174.839 174.990 -0.113 0.000 1.208 119 C CA -0.827 58.201 59.018 0.016 0.000 1.619 119 C CB 1.504 29.070 27.740 -0.290 0.000 2.230 119 C HN 0.629 nan 8.230 nan 0.000 0.492 120 E N 1.687 121.506 120.200 -0.636 0.000 2.044 120 E HA 0.545 4.892 4.350 -0.004 0.000 0.282 120 E C -0.200 176.083 176.600 -0.527 0.000 1.031 120 E CA -0.074 55.742 56.400 -0.974 0.000 0.824 120 E CB 0.673 29.612 29.700 -1.269 0.000 1.076 120 E HN 0.830 nan 8.360 nan 0.000 0.395 121 A N 4.338 126.939 122.820 -0.365 0.000 2.256 121 A HA 0.478 4.796 4.320 -0.004 0.000 0.318 121 A C -0.607 176.869 177.584 -0.179 0.000 1.103 121 A CA -0.543 51.347 52.037 -0.245 0.000 0.860 121 A CB 1.329 20.233 19.000 -0.160 0.000 1.182 121 A HN 0.677 nan 8.150 nan 0.000 0.501 122 Q N -0.429 119.299 119.800 -0.121 0.000 2.289 122 Q HA 0.564 4.902 4.340 -0.004 0.000 0.270 122 Q C -0.664 175.315 176.000 -0.036 0.000 1.038 122 Q CA -0.305 55.452 55.803 -0.076 0.000 0.812 122 Q CB 1.938 30.627 28.738 -0.082 0.000 1.300 122 Q HN 1.039 nan 8.270 nan 0.000 0.427 123 T N -0.609 113.936 114.554 -0.016 0.000 2.591 123 T HA 0.439 4.786 4.350 -0.004 0.000 0.274 123 T C 0.292 174.994 174.700 0.004 0.000 0.945 123 T CA -0.683 61.419 62.100 0.003 0.000 1.087 123 T CB 0.853 69.731 68.868 0.016 0.000 1.416 123 T HN 0.574 nan 8.240 nan 0.000 0.514 124 K N 0.569 120.975 120.400 0.010 0.000 2.525 124 K HA 0.187 4.505 4.320 -0.004 0.000 0.192 124 K C 0.902 177.507 176.600 0.008 0.000 1.029 124 K CA 0.347 56.639 56.287 0.008 0.000 1.029 124 K CB -0.067 32.439 32.500 0.011 0.000 0.814 124 K HN 0.335 nan 8.250 nan 0.000 0.503 125 N N -0.169 118.537 118.700 0.010 0.000 2.197 125 N HA 0.101 4.839 4.740 -0.004 0.000 0.201 125 N C 0.487 176.002 175.510 0.008 0.000 1.148 125 N CA 0.528 53.585 53.050 0.011 0.000 0.883 125 N CB 1.695 40.192 38.487 0.017 0.000 1.012 125 N HN 0.252 nan 8.380 nan 0.000 0.507 126 G N 0.164 108.965 108.800 0.002 0.000 2.334 126 G HA2 0.044 4.002 3.960 -0.004 0.000 0.249 126 G HA3 0.044 4.002 3.960 -0.004 0.000 0.249 126 G C -1.975 172.914 174.900 -0.018 0.000 1.327 126 G CA -0.719 44.378 45.100 -0.004 0.000 0.979 126 G HN 0.139 nan 8.290 nan 0.000 0.471 127 Q N -0.556 119.229 119.800 -0.025 0.000 2.379 127 Q HA 0.632 4.970 4.340 -0.004 0.000 0.278 127 Q C -0.302 175.660 176.000 -0.064 0.000 1.068 127 Q CA -0.019 55.745 55.803 -0.064 0.000 0.816 127 Q CB 2.105 30.795 28.738 -0.079 0.000 1.387 127 Q HN 2.358 nan 8.270 nan 0.000 0.413 128 G N 1.178 109.902 108.800 -0.127 0.000 2.336 128 G HA2 0.176 4.134 3.960 -0.004 0.000 0.300 128 G HA3 0.176 4.134 3.960 -0.004 0.000 0.300 128 G C -2.222 172.625 174.900 -0.088 0.000 1.375 128 G CA -1.027 44.022 45.100 -0.085 0.000 0.885 128 G HN 0.507 nan 8.290 nan 0.000 0.599 129 W N -0.518 120.861 121.300 0.132 0.000 2.251 129 W HA 0.632 5.290 4.660 -0.004 0.000 0.329 129 W C 0.319 176.979 176.519 0.236 0.000 1.234 129 W CA -0.288 57.178 57.345 0.203 0.000 1.228 129 W CB 1.729 31.354 29.460 0.275 0.000 1.135 129 W HN 0.320 nan 8.180 nan 0.000 0.576 130 V N 3.445 123.533 119.914 0.290 0.000 3.049 130 V HA 0.406 4.523 4.120 -0.004 0.000 0.309 130 V C -2.294 173.340 176.094 -0.768 0.000 1.148 130 V CA -2.591 59.517 62.300 -0.320 0.000 0.990 130 V CB 2.661 34.400 31.823 -0.141 0.000 1.039 130 V HN 0.247 nan 8.190 nan 0.000 0.430 131 P HA 0.149 nan 4.420 nan 0.000 0.271 131 P C 0.634 177.597 177.300 -0.563 0.000 1.220 131 P CA 0.016 62.259 63.100 -1.427 0.000 0.768 131 P CB 0.737 31.648 31.700 -1.315 0.000 0.848 132 S N 2.191 117.696 115.700 -0.324 0.000 2.469 132 S HA -0.190 4.278 4.470 -0.004 0.000 0.238 132 S C 1.093 175.709 174.600 0.026 0.000 0.998 132 S CA 1.083 59.248 58.200 -0.059 0.000 0.957 132 S CB -1.191 62.064 63.200 0.090 0.000 0.764 132 S HN 0.642 nan 8.310 nan 0.000 0.514 133 N N -0.967 117.740 118.700 0.012 0.000 2.370 133 N HA 0.022 4.760 4.740 -0.004 0.000 0.198 133 N C 0.125 175.750 175.510 0.191 0.000 1.156 133 N CA -0.084 53.022 53.050 0.093 0.000 0.839 133 N CB -0.192 38.317 38.487 0.037 0.000 0.989 133 N HN 0.362 nan 8.380 nan 0.000 0.468 134 Y N 1.325 121.617 120.300 -0.012 0.000 2.531 134 Y HA 0.418 4.967 4.550 -0.003 0.000 0.249 134 Y C 0.508 176.489 175.900 0.135 0.000 1.168 134 Y CA -0.956 57.232 58.100 0.146 0.000 1.226 134 Y CB 0.352 38.831 38.460 0.033 0.000 1.177 134 Y HN 0.191 nan 8.280 nan 0.000 0.527 135 I N -3.688 117.023 120.570 0.235 0.000 3.042 135 I HA 0.835 5.003 4.170 -0.004 0.000 0.310 135 I C -0.585 175.689 176.117 0.262 0.000 1.117 135 I CA -0.920 60.519 61.300 0.231 0.000 1.003 135 I CB 2.678 40.808 38.000 0.216 0.000 1.228 135 I HN -0.265 nan 8.210 nan 0.000 0.443 136 T N 2.583 117.285 114.554 0.245 0.000 2.923 136 T HA 0.538 4.885 4.350 -0.004 0.000 0.311 136 T C -2.970 171.610 174.700 -0.200 0.000 1.183 136 T CA -1.537 60.622 62.100 0.099 0.000 1.020 136 T CB 2.091 70.962 68.868 0.005 0.000 1.165 136 T HN 0.631 nan 8.240 nan 0.000 0.482 137 P HA 0.096 nan 4.420 nan 0.000 0.265 137 P C 0.561 177.560 177.300 -0.503 0.000 1.193 137 P CA 0.031 62.547 63.100 -0.975 0.000 0.765 137 P CB 0.828 32.141 31.700 -0.646 0.000 0.823 138 V N 2.877 122.530 119.914 -0.435 0.000 2.825 138 V HA -0.012 4.106 4.120 -0.004 0.000 0.246 138 V C 0.683 176.651 176.094 -0.210 0.000 1.068 138 V CA 1.435 63.596 62.300 -0.232 0.000 1.088 138 V CB -0.800 30.935 31.823 -0.147 0.000 0.733 138 V HN 0.560 nan 8.190 nan 0.000 0.468 139 N N -0.061 118.498 118.700 -0.235 0.000 2.791 139 N HA 0.230 4.968 4.740 -0.004 0.000 0.265 139 N C -0.454 174.927 175.510 -0.214 0.000 1.580 139 N CA 0.052 52.992 53.050 -0.184 0.000 0.809 139 N CB 1.287 39.701 38.487 -0.122 0.000 1.178 139 N HN 0.097 nan 8.380 nan 0.000 0.499 140 S N 0.639 116.202 115.700 -0.230 0.000 2.549 140 S HA 0.128 4.596 4.470 -0.004 0.000 0.286 140 S C 1.296 175.731 174.600 -0.275 0.000 1.314 140 S CA -0.365 57.705 58.200 -0.218 0.000 1.062 140 S CB 0.415 63.513 63.200 -0.170 0.000 0.865 140 S HN 0.482 nan 8.310 nan 0.000 0.498 141 L N 4.108 125.136 121.223 -0.325 0.000 2.465 141 L HA 0.030 4.367 4.340 -0.004 0.000 0.224 141 L C 2.242 178.855 176.870 -0.428 0.000 1.145 141 L CA 0.771 55.309 54.840 -0.503 0.000 0.834 141 L CB -0.293 41.245 42.059 -0.868 0.000 0.944 141 L HN 0.748 nan 8.230 nan 0.000 0.451 142 E N 0.641 120.735 120.200 -0.178 0.000 2.409 142 E HA -0.214 4.133 4.350 -0.004 0.000 0.198 142 E C 1.884 178.360 176.600 -0.206 0.000 1.024 142 E CA 0.636 57.009 56.400 -0.045 0.000 0.861 142 E CB 0.106 29.801 29.700 -0.008 0.000 0.788 142 E HN 0.565 nan 8.360 nan 0.000 0.521 143 K N 0.235 120.434 120.400 -0.335 0.000 2.288 143 K HA -0.075 4.242 4.320 -0.004 0.000 0.201 143 K C 0.093 176.438 176.600 -0.426 0.000 1.048 143 K CA 0.764 56.834 56.287 -0.361 0.000 0.956 143 K CB -0.201 32.073 32.500 -0.378 0.000 0.746 143 K HN 0.185 nan 8.250 nan 0.000 0.461 144 H N 1.329 120.160 119.070 -0.397 0.000 2.580 144 H HA 0.072 4.626 4.556 -0.003 0.000 0.322 144 H C 1.145 176.121 175.328 -0.588 0.000 1.082 144 H CA -0.047 55.657 56.048 -0.573 0.000 1.383 144 H CB 1.809 30.895 29.762 -1.126 0.000 1.450 144 H HN 0.223 nan 8.280 nan 0.000 0.505 145 S N 3.359 118.891 115.700 -0.280 0.000 2.402 145 S HA -0.217 4.251 4.470 -0.004 0.000 0.233 145 S C 1.600 176.135 174.600 -0.108 0.000 1.030 145 S CA 1.290 59.379 58.200 -0.185 0.000 1.003 145 S CB -0.312 62.850 63.200 -0.064 0.000 0.813 145 S HN 0.916 nan 8.310 nan 0.000 0.477 146 W N -0.345 120.975 121.300 0.033 0.000 3.047 146 W HA 0.329 4.987 4.660 -0.002 0.000 0.250 146 W C 0.255 176.888 176.519 0.190 0.000 1.314 146 W CA -0.780 56.525 57.345 -0.066 0.000 1.540 146 W CB -0.622 28.620 29.460 -0.363 0.000 1.127 146 W HN 0.248 nan 8.180 nan 0.000 0.679 147 Y N 2.392 122.589 120.300 -0.172 0.000 2.367 147 Y HA 0.237 4.784 4.550 -0.004 0.000 0.342 147 Y C 1.280 177.207 175.900 0.045 0.000 0.979 147 Y CA -0.245 57.880 58.100 0.041 0.000 1.161 147 Y CB 0.326 38.678 38.460 -0.180 0.000 1.155 147 Y HN -0.026 nan 8.280 nan 0.000 0.503 148 H N 4.200 123.102 119.070 -0.280 0.000 2.551 148 H HA 0.227 4.781 4.556 -0.003 0.000 0.271 148 H C 1.211 176.432 175.328 -0.178 0.000 0.984 148 H CA 0.392 56.338 56.048 -0.171 0.000 1.164 148 H CB 0.486 30.177 29.762 -0.118 0.000 1.437 148 H HN 1.002 nan 8.280 nan 0.000 0.550 149 G N 2.036 110.710 108.800 -0.210 0.000 2.584 149 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.229 149 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.229 149 G C -2.561 172.310 174.900 -0.048 0.000 1.320 149 G CA -0.768 44.319 45.100 -0.022 0.000 0.891 149 G HN 0.087 nan 8.290 nan 0.000 0.573 150 P HA 0.493 nan 4.420 nan 0.000 0.276 150 P C -0.586 176.713 177.300 -0.002 0.000 1.264 150 P CA 0.162 63.257 63.100 -0.008 0.000 0.769 150 P CB 1.222 32.919 31.700 -0.004 0.000 0.840 151 V N 3.267 123.178 119.914 -0.005 0.000 2.777 151 V HA 0.201 4.319 4.120 -0.004 0.000 0.306 151 V C 0.662 176.754 176.094 -0.003 0.000 1.112 151 V CA -0.583 61.721 62.300 0.007 0.000 0.917 151 V CB 2.126 33.962 31.823 0.021 0.000 1.018 151 V HN 0.653 nan 8.190 nan 0.000 0.426 152 S N 4.887 120.581 115.700 -0.009 0.000 2.606 152 S HA 0.256 4.724 4.470 -0.004 0.000 0.257 152 S C 1.197 175.776 174.600 -0.034 0.000 1.327 152 S CA 0.014 58.199 58.200 -0.025 0.000 0.984 152 S CB 0.862 64.043 63.200 -0.031 0.000 0.941 152 S HN 0.802 nan 8.310 nan 0.000 0.576 153 R N 0.761 121.209 120.500 -0.087 0.000 2.075 153 R HA -0.109 4.229 4.340 -0.004 0.000 0.232 153 R C 1.486 177.722 176.300 -0.107 0.000 1.126 153 R CA 1.550 57.533 56.100 -0.194 0.000 0.963 153 R CB -0.608 29.501 30.300 -0.318 0.000 0.858 153 R HN 0.729 nan 8.270 nan 0.000 0.435 154 N N 0.740 119.401 118.700 -0.065 0.000 2.171 154 N HA -0.107 4.630 4.740 -0.004 0.000 0.184 154 N C 1.673 177.208 175.510 0.041 0.000 1.021 154 N CA 1.384 54.427 53.050 -0.011 0.000 0.854 154 N CB -0.344 38.130 38.487 -0.023 0.000 0.994 154 N HN 0.279 nan 8.380 nan 0.000 0.426 155 A N 1.231 124.070 122.820 0.031 0.000 1.933 155 A HA 0.010 4.328 4.320 -0.004 0.000 0.218 155 A C 2.365 180.028 177.584 0.132 0.000 1.175 155 A CA 1.850 53.928 52.037 0.070 0.000 0.628 155 A CB -0.764 18.254 19.000 0.030 0.000 0.814 155 A HN 0.310 nan 8.150 nan 0.000 0.444 156 A N -0.196 122.680 122.820 0.094 0.000 1.978 156 A HA -0.181 4.137 4.320 -0.004 0.000 0.220 156 A C 1.902 179.555 177.584 0.116 0.000 1.170 156 A CA 1.578 53.670 52.037 0.092 0.000 0.636 156 A CB -0.461 18.614 19.000 0.124 0.000 0.810 156 A HN 0.628 nan 8.150 nan 0.000 0.448 157 E N -1.732 118.559 120.200 0.152 0.000 2.150 157 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 157 E C 1.775 178.434 176.600 0.098 0.000 0.985 157 E CA 1.293 57.765 56.400 0.120 0.000 0.814 157 E CB -0.255 29.518 29.700 0.123 0.000 0.752 157 E HN 0.864 nan 8.360 nan 0.000 0.466 158 Y N 1.574 121.880 120.300 0.010 0.000 2.153 158 Y HA -0.129 4.419 4.550 -0.004 0.000 0.289 158 Y C 2.090 177.990 175.900 0.001 0.000 1.127 158 Y CA 1.207 59.308 58.100 0.003 0.000 1.131 158 Y CB -0.325 38.136 38.460 0.002 0.000 0.995 158 Y HN -0.111 nan 8.280 nan 0.000 0.505 159 L N 0.105 121.361 121.223 0.056 0.000 2.129 159 L HA -0.212 4.125 4.340 -0.004 0.000 0.212 159 L C 1.232 178.038 176.870 -0.106 0.000 1.087 159 L CA 1.103 55.915 54.840 -0.046 0.000 0.757 159 L CB -0.450 41.621 42.059 0.020 0.000 0.896 159 L HN 0.272 nan 8.230 nan 0.000 0.434 160 L N -0.400 120.778 121.223 -0.074 0.000 3.034 160 L HA 0.117 4.455 4.340 -0.004 0.000 0.245 160 L C 1.340 178.167 176.870 -0.072 0.000 1.295 160 L CA -0.192 54.612 54.840 -0.060 0.000 1.068 160 L CB 0.053 42.097 42.059 -0.025 0.000 1.426 160 L HN 0.139 nan 8.230 nan 0.000 0.531 161 S N -2.084 113.538 115.700 -0.130 0.000 2.605 161 S HA 0.129 4.597 4.470 -0.004 0.000 0.217 161 S C 0.611 175.151 174.600 -0.100 0.000 0.958 161 S CA -0.274 57.858 58.200 -0.114 0.000 0.919 161 S CB -0.095 63.010 63.200 -0.158 0.000 0.780 161 S HN 0.398 nan 8.310 nan 0.000 0.507 162 S N -0.730 114.914 115.700 -0.093 0.000 2.533 162 S HA 0.825 5.292 4.470 -0.004 0.000 0.271 162 S C -0.402 174.166 174.600 -0.053 0.000 1.143 162 S CA -0.295 57.862 58.200 -0.072 0.000 0.891 162 S CB 1.397 64.549 63.200 -0.080 0.000 1.105 162 S HN 1.348 nan 8.310 nan 0.000 0.468 163 G N 1.398 110.173 108.800 -0.042 0.000 2.333 163 G HA2 0.359 4.316 3.960 -0.004 0.000 0.330 163 G HA3 0.359 4.316 3.960 -0.004 0.000 0.330 163 G C -0.736 174.140 174.900 -0.039 0.000 1.465 163 G CA -0.493 44.586 45.100 -0.036 0.000 0.996 163 G HN 1.667 nan 8.290 nan 0.000 0.655 164 I N -1.422 119.110 120.570 -0.064 0.000 3.322 164 I HA 0.470 4.638 4.170 -0.004 0.000 0.296 164 I C 0.448 176.550 176.117 -0.024 0.000 1.101 164 I CA -1.061 60.196 61.300 -0.070 0.000 1.166 164 I CB 0.517 38.437 38.000 -0.132 0.000 1.475 164 I HN 0.530 nan 8.210 nan 0.000 0.665 165 N N 1.218 119.917 118.700 -0.001 0.000 2.468 165 N HA 0.321 5.059 4.740 -0.004 0.000 0.265 165 N C 0.642 176.230 175.510 0.129 0.000 1.199 165 N CA 0.727 53.837 53.050 0.101 0.000 0.928 165 N CB 0.712 39.281 38.487 0.136 0.000 1.059 165 N HN 1.028 nan 8.380 nan 0.000 0.467 166 G N 1.057 109.973 108.800 0.194 0.000 2.218 166 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.216 166 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.216 166 G C 0.084 175.160 174.900 0.295 0.000 0.994 166 G CA -0.487 44.742 45.100 0.215 0.000 0.637 166 G HN 0.535 nan 8.290 nan 0.000 0.505 167 S N 0.593 116.433 115.700 0.233 0.000 2.563 167 S HA 0.600 5.067 4.470 -0.004 0.000 0.284 167 S C -0.081 174.708 174.600 0.314 0.000 1.331 167 S CA 0.890 59.240 58.200 0.251 0.000 1.047 167 S CB 0.570 63.832 63.200 0.103 0.000 0.859 167 S HN 1.565 nan 8.310 nan 0.000 0.514 168 F N 0.560 120.568 119.950 0.097 0.000 3.052 168 F HA 0.829 5.354 4.527 -0.003 0.000 0.323 168 F C -1.753 174.093 175.800 0.076 0.000 1.178 168 F CA -1.474 56.572 58.000 0.077 0.000 0.892 168 F CB 1.161 40.208 39.000 0.078 0.000 1.416 168 F HN 0.589 nan 8.300 nan 0.000 0.488 169 L N 1.486 122.631 121.223 -0.129 0.000 2.731 169 L HA 0.741 5.079 4.340 -0.004 0.000 0.256 169 L C -2.245 174.695 176.870 0.116 0.000 0.947 169 L CA -0.792 53.914 54.840 -0.224 0.000 0.914 169 L CB 2.041 43.853 42.059 -0.411 0.000 1.470 169 L HN 0.742 nan 8.230 nan 0.000 0.421 170 V N 3.627 123.658 119.914 0.195 0.000 2.459 170 V HA 0.694 4.812 4.120 -0.004 0.000 0.295 170 V C -0.314 175.706 176.094 -0.124 0.000 1.029 170 V CA -0.448 61.966 62.300 0.190 0.000 0.874 170 V CB 1.832 33.940 31.823 0.474 0.000 0.985 170 V HN 0.908 nan 8.190 nan 0.000 0.438 171 R N 2.712 123.154 120.500 -0.098 0.000 2.795 171 R HA 0.787 5.124 4.340 -0.004 0.000 0.275 171 R C -1.108 175.142 176.300 -0.084 0.000 0.981 171 R CA -0.954 55.056 56.100 -0.150 0.000 0.917 171 R CB 2.451 32.726 30.300 -0.042 0.000 1.202 171 R HN 0.579 nan 8.270 nan 0.000 0.469 172 E N 0.724 120.876 120.200 -0.080 0.000 2.222 172 E HA 0.212 4.559 4.350 -0.004 0.000 0.272 172 E C -0.688 175.909 176.600 -0.005 0.000 0.982 172 E CA -0.829 55.571 56.400 0.000 0.000 0.842 172 E CB 1.947 31.663 29.700 0.027 0.000 1.144 172 E HN 0.491 nan 8.360 nan 0.000 0.397 173 S N 0.686 116.387 115.700 0.002 0.000 2.579 173 S HA -0.027 4.440 4.470 -0.004 0.000 0.275 173 S C 0.928 175.514 174.600 -0.022 0.000 1.345 173 S CA -0.182 58.013 58.200 -0.009 0.000 1.031 173 S CB 0.504 63.702 63.200 -0.004 0.000 0.892 173 S HN 0.485 nan 8.310 nan 0.000 0.529 174 E N 1.750 121.938 120.200 -0.021 0.000 2.107 174 E HA -0.090 4.257 4.350 -0.004 0.000 0.191 174 E C 2.069 178.648 176.600 -0.034 0.000 0.982 174 E CA 1.367 57.754 56.400 -0.023 0.000 0.809 174 E CB -0.151 29.538 29.700 -0.018 0.000 0.756 174 E HN 0.759 nan 8.360 nan 0.000 0.459 175 S N 0.990 116.671 115.700 -0.032 0.000 2.311 175 S HA -0.046 4.421 4.470 -0.004 0.000 0.209 175 S C 1.481 176.036 174.600 -0.075 0.000 1.029 175 S CA 0.086 58.262 58.200 -0.040 0.000 0.968 175 S CB -0.200 62.990 63.200 -0.016 0.000 0.946 175 S HN 0.012 nan 8.310 nan 0.000 0.450 176 S N 2.871 118.531 115.700 -0.067 0.000 2.430 176 S HA 0.423 4.891 4.470 -0.004 0.000 0.289 176 S C -2.177 172.315 174.600 -0.180 0.000 1.143 176 S CA -1.836 56.287 58.200 -0.129 0.000 1.067 176 S CB 0.899 64.085 63.200 -0.022 0.000 0.964 176 S HN 0.105 nan 8.310 nan 0.000 0.485 177 P HA 0.020 nan 4.420 nan 0.000 0.229 177 P C 1.171 178.420 177.300 -0.085 0.000 1.150 177 P CA 0.560 63.506 63.100 -0.256 0.000 0.765 177 P CB -0.030 31.433 31.700 -0.395 0.000 0.783 178 G N -1.147 107.623 108.800 -0.050 0.000 2.683 178 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.213 178 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.213 178 G C 0.641 175.617 174.900 0.127 0.000 1.142 178 G CA 0.006 45.206 45.100 0.166 0.000 0.793 178 G HN 0.289 nan 8.290 nan 0.000 0.534 179 Q N 0.818 120.665 119.800 0.078 0.000 2.406 179 Q HA 0.416 4.754 4.340 -0.004 0.000 0.242 179 Q C -0.519 175.529 176.000 0.079 0.000 1.036 179 Q CA -0.520 55.327 55.803 0.073 0.000 0.904 179 Q CB 0.357 29.124 28.738 0.049 0.000 1.244 179 Q HN 0.093 nan 8.270 nan 0.000 0.478 180 R N 0.965 121.528 120.500 0.106 0.000 2.720 180 R HA 0.593 4.930 4.340 -0.004 0.000 0.272 180 R C -0.862 175.504 176.300 0.109 0.000 0.991 180 R CA -0.269 55.903 56.100 0.120 0.000 1.010 180 R CB 2.135 32.547 30.300 0.187 0.000 1.141 180 R HN 0.461 nan 8.270 nan 0.000 0.494 181 S N 0.152 115.921 115.700 0.116 0.000 2.667 181 S HA 0.619 5.087 4.470 -0.004 0.000 0.292 181 S C -0.770 173.938 174.600 0.179 0.000 1.126 181 S CA -0.677 57.608 58.200 0.143 0.000 0.881 181 S CB 1.432 64.716 63.200 0.139 0.000 1.132 181 S HN 0.351 nan 8.310 nan 0.000 0.492 182 I N 1.567 122.272 120.570 0.225 0.000 2.433 182 I HA 0.412 4.580 4.170 -0.004 0.000 0.292 182 I C -0.500 175.774 176.117 0.260 0.000 1.001 182 I CA -0.285 61.168 61.300 0.255 0.000 1.119 182 I CB 2.045 40.168 38.000 0.205 0.000 1.289 182 I HN 0.419 nan 8.210 nan 0.000 0.438 183 S N 6.413 122.235 115.700 0.203 0.000 2.472 183 S HA 0.695 5.163 4.470 -0.004 0.000 0.303 183 S C -0.865 173.813 174.600 0.130 0.000 1.099 183 S CA -0.501 57.733 58.200 0.056 0.000 1.077 183 S CB 1.867 65.075 63.200 0.014 0.000 1.031 183 S HN 0.395 nan 8.310 nan 0.000 0.487 184 L N 3.128 124.422 121.223 0.118 0.000 2.436 184 L HA 0.585 4.923 4.340 -0.004 0.000 0.268 184 L C -0.509 176.502 176.870 0.236 0.000 0.974 184 L CA -0.542 54.437 54.840 0.231 0.000 0.826 184 L CB 1.646 43.882 42.059 0.296 0.000 1.291 184 L HN 0.669 nan 8.230 nan 0.000 0.406 185 R N 3.767 124.393 120.500 0.211 0.000 2.265 185 R HA 0.411 4.749 4.340 -0.004 0.000 0.314 185 R C -1.985 174.505 176.300 0.317 0.000 1.053 185 R CA -0.307 55.917 56.100 0.207 0.000 0.931 185 R CB 0.653 31.015 30.300 0.105 0.000 1.024 185 R HN 0.725 nan 8.270 nan 0.000 0.457 186 Y N 3.483 123.923 120.300 0.232 0.000 2.332 186 Y HA 0.161 4.708 4.550 -0.004 0.000 0.325 186 Y C -0.927 175.090 175.900 0.196 0.000 1.054 186 Y CA -0.895 57.311 58.100 0.178 0.000 1.119 186 Y CB 1.260 39.788 38.460 0.113 0.000 1.168 186 Y HN 0.911 nan 8.280 nan 0.000 0.439 187 E N 4.493 124.410 120.200 -0.471 0.000 2.252 187 E HA -0.163 4.184 4.350 -0.004 0.000 0.218 187 E C 0.998 177.508 176.600 -0.150 0.000 1.253 187 E CA 1.967 58.114 56.400 -0.421 0.000 0.705 187 E CB -1.267 27.990 29.700 -0.738 0.000 1.172 187 E HN 1.468 nan 8.360 nan 0.000 0.369 188 G N -0.413 108.342 108.800 -0.076 0.000 2.225 188 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.254 188 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.254 188 G C 0.235 175.117 174.900 -0.031 0.000 0.988 188 G CA 0.427 45.499 45.100 -0.046 0.000 0.625 188 G HN 0.679 nan 8.290 nan 0.000 0.527 189 R N -0.692 119.802 120.500 -0.010 0.000 2.888 189 R HA 0.808 5.145 4.340 -0.004 0.000 0.266 189 R C -0.894 175.332 176.300 -0.123 0.000 1.020 189 R CA -0.965 55.077 56.100 -0.097 0.000 0.963 189 R CB 2.043 32.231 30.300 -0.186 0.000 1.197 189 R HN 0.149 nan 8.270 nan 0.000 0.481 190 V N 1.779 121.549 119.914 -0.240 0.000 2.472 190 V HA 0.348 4.466 4.120 -0.004 0.000 0.290 190 V C -1.050 174.726 176.094 -0.529 0.000 1.037 190 V CA -0.487 61.675 62.300 -0.231 0.000 0.908 190 V CB 0.868 32.598 31.823 -0.156 0.000 0.985 190 V HN 0.547 nan 8.190 nan 0.000 0.454 191 Y N 3.049 123.219 120.300 -0.217 0.000 2.393 191 Y HA 0.580 5.127 4.550 -0.004 0.000 0.341 191 Y C 0.362 175.933 175.900 -0.549 0.000 0.988 191 Y CA -0.647 57.288 58.100 -0.276 0.000 1.078 191 Y CB 1.538 39.937 38.460 -0.102 0.000 1.203 191 Y HN 0.572 nan 8.280 nan 0.000 0.453 192 H N 2.795 121.709 119.070 -0.260 0.000 2.524 192 H HA 0.397 4.950 4.556 -0.004 0.000 0.353 192 H C -1.554 173.528 175.328 -0.410 0.000 1.136 192 H CA -0.881 55.047 56.048 -0.199 0.000 1.193 192 H CB 1.944 31.646 29.762 -0.101 0.000 1.558 192 H HN 0.657 nan 8.280 nan 0.000 0.515 193 Y N 0.705 121.092 120.300 0.145 0.000 2.386 193 Y HA 0.262 4.810 4.550 -0.004 0.000 0.334 193 Y C 0.425 176.360 175.900 0.059 0.000 1.002 193 Y CA -0.844 57.300 58.100 0.074 0.000 1.068 193 Y CB 1.724 40.191 38.460 0.011 0.000 1.203 193 Y HN 0.416 nan 8.280 nan 0.000 0.443 194 R N 2.497 123.091 120.500 0.156 0.000 2.490 194 R HA 0.506 4.843 4.340 -0.004 0.000 0.280 194 R C -1.031 175.306 176.300 0.063 0.000 1.077 194 R CA -0.026 56.130 56.100 0.093 0.000 1.065 194 R CB 0.435 30.765 30.300 0.050 0.000 1.003 194 R HN 0.690 nan 8.270 nan 0.000 0.470 195 I N 3.848 124.444 120.570 0.043 0.000 2.339 195 I HA 0.206 4.373 4.170 -0.004 0.000 0.290 195 I C -0.456 175.620 176.117 -0.069 0.000 0.994 195 I CA -0.578 60.725 61.300 0.005 0.000 1.191 195 I CB 1.669 39.719 38.000 0.084 0.000 1.343 195 I HN 0.695 nan 8.210 nan 0.000 0.458 196 N N 3.578 122.119 118.700 -0.266 0.000 2.508 196 N HA 0.435 5.173 4.740 -0.004 0.000 0.285 196 N C -0.914 174.455 175.510 -0.235 0.000 1.144 196 N CA -0.445 52.389 53.050 -0.359 0.000 0.978 196 N CB 1.239 39.248 38.487 -0.798 0.000 1.180 196 N HN 0.408 nan 8.380 nan 0.000 0.484 197 T N 0.715 115.241 114.554 -0.046 0.000 2.779 197 T HA 0.623 4.971 4.350 -0.004 0.000 0.280 197 T C 0.012 174.814 174.700 0.170 0.000 0.987 197 T CA -0.678 61.474 62.100 0.086 0.000 0.966 197 T CB 1.230 70.160 68.868 0.104 0.000 0.933 197 T HN 0.563 nan 8.240 nan 0.000 0.442 198 A N 2.208 125.201 122.820 0.289 0.000 2.259 198 A HA 0.575 4.892 4.320 -0.004 0.000 0.278 198 A C 1.744 179.419 177.584 0.152 0.000 1.107 198 A CA -0.231 51.983 52.037 0.295 0.000 0.828 198 A CB -0.035 19.114 19.000 0.248 0.000 1.111 198 A HN 0.920 nan 8.150 nan 0.000 0.498 199 S N 0.484 116.249 115.700 0.108 0.000 2.389 199 S HA -0.294 4.173 4.470 -0.004 0.000 0.231 199 S C 1.024 175.657 174.600 0.056 0.000 1.052 199 S CA 2.101 60.342 58.200 0.070 0.000 1.053 199 S CB -0.795 62.432 63.200 0.046 0.000 0.886 199 S HN 0.870 nan 8.310 nan 0.000 0.456 200 D N 0.354 120.784 120.400 0.050 0.000 2.347 200 D HA 0.303 4.941 4.640 -0.004 0.000 0.213 200 D C 1.453 177.783 176.300 0.051 0.000 0.985 200 D CA 0.762 54.785 54.000 0.038 0.000 0.879 200 D CB -0.657 40.156 40.800 0.022 0.000 0.919 200 D HN 0.658 nan 8.370 nan 0.000 0.526 201 G N -0.209 108.637 108.800 0.076 0.000 2.201 201 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.212 201 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.212 201 G C 0.150 175.120 174.900 0.117 0.000 0.994 201 G CA -0.187 44.966 45.100 0.089 0.000 0.644 201 G HN 0.384 nan 8.290 nan 0.000 0.508 202 K N 0.324 120.796 120.400 0.121 0.000 2.401 202 K HA 0.448 4.765 4.320 -0.004 0.000 0.278 202 K C 0.095 176.845 176.600 0.249 0.000 1.018 202 K CA -0.263 56.112 56.287 0.147 0.000 0.981 202 K CB 0.640 33.187 32.500 0.078 0.000 0.933 202 K HN 0.098 nan 8.250 nan 0.000 0.477 203 L N 4.179 125.559 121.223 0.262 0.000 2.357 203 L HA 0.386 4.724 4.340 -0.004 0.000 0.273 203 L C -0.506 176.609 176.870 0.409 0.000 1.080 203 L CA -0.038 54.968 54.840 0.276 0.000 0.803 203 L CB 0.368 42.583 42.059 0.260 0.000 1.174 203 L HN 0.553 nan 8.230 nan 0.000 0.443 204 Y N 0.223 120.630 120.300 0.179 0.000 2.677 204 Y HA 0.624 5.172 4.550 -0.004 0.000 0.334 204 Y C -0.733 175.265 175.900 0.165 0.000 1.196 204 Y CA -1.078 57.135 58.100 0.189 0.000 1.059 204 Y CB 0.621 39.112 38.460 0.052 0.000 1.315 204 Y HN 0.135 nan 8.280 nan 0.000 0.455 205 V N -0.201 119.857 119.914 0.241 0.000 3.029 205 V HA 0.208 4.326 4.120 -0.004 0.000 0.230 205 V C 0.268 176.488 176.094 0.210 0.000 1.254 205 V CA 0.767 63.120 62.300 0.088 0.000 1.276 205 V CB 0.727 32.503 31.823 -0.078 0.000 1.080 205 V HN 0.747 nan 8.190 nan 0.000 0.495 206 S N 0.279 116.159 115.700 0.300 0.000 2.541 206 S HA 0.267 4.735 4.470 -0.004 0.000 0.283 206 S C 1.173 175.944 174.600 0.284 0.000 1.196 206 S CA 0.218 58.574 58.200 0.259 0.000 1.062 206 S CB 1.617 64.940 63.200 0.204 0.000 1.009 206 S HN 0.325 nan 8.310 nan 0.000 0.502 207 S N 1.594 117.389 115.700 0.158 0.000 2.399 207 S HA -0.120 4.348 4.470 -0.004 0.000 0.231 207 S C 1.500 175.945 174.600 -0.259 0.000 1.022 207 S CA 1.373 59.490 58.200 -0.139 0.000 0.983 207 S CB -0.133 63.016 63.200 -0.086 0.000 0.803 207 S HN 0.703 nan 8.310 nan 0.000 0.480 208 E N 0.564 120.679 120.200 -0.142 0.000 2.385 208 E HA 0.170 4.518 4.350 -0.004 0.000 0.194 208 E C -0.025 176.427 176.600 -0.248 0.000 1.013 208 E CA 0.084 56.376 56.400 -0.181 0.000 0.866 208 E CB 0.381 30.015 29.700 -0.110 0.000 0.832 208 E HN 0.252 nan 8.360 nan 0.000 0.500 209 S N 1.499 117.062 115.700 -0.228 0.000 2.835 209 S HA 0.348 4.816 4.470 -0.004 0.000 0.286 209 S C -0.278 173.913 174.600 -0.683 0.000 1.194 209 S CA -0.427 57.506 58.200 -0.446 0.000 1.031 209 S CB 0.326 63.437 63.200 -0.148 0.000 1.216 209 S HN 0.084 nan 8.310 nan 0.000 0.502 210 R N 1.680 121.661 120.500 -0.864 0.000 2.664 210 R HA 0.720 5.057 4.340 -0.004 0.000 0.286 210 R C -1.195 174.544 176.300 -0.935 0.000 0.967 210 R CA -0.525 55.193 56.100 -0.638 0.000 0.933 210 R CB 1.292 31.401 30.300 -0.318 0.000 1.146 210 R HN 0.378 nan 8.270 nan 0.000 0.468 211 F N -0.496 119.478 119.950 0.039 0.000 2.650 211 F HA 0.307 4.832 4.527 -0.004 0.000 0.320 211 F C 1.094 176.919 175.800 0.042 0.000 1.091 211 F CA -0.915 57.093 58.000 0.012 0.000 0.962 211 F CB 1.590 40.594 39.000 0.006 0.000 1.363 211 F HN 0.422 nan 8.300 nan 0.000 0.482 212 N N -1.213 117.629 118.700 0.236 0.000 2.409 212 N HA 0.018 4.755 4.740 -0.004 0.000 0.174 212 N C -0.066 175.535 175.510 0.152 0.000 1.037 212 N CA 0.650 53.792 53.050 0.153 0.000 0.898 212 N CB 0.435 38.986 38.487 0.106 0.000 1.010 212 N HN 0.611 nan 8.380 nan 0.000 0.445 213 T N -1.495 113.154 114.554 0.159 0.000 2.916 213 T HA 0.276 4.623 4.350 -0.004 0.000 0.292 213 T C 0.833 175.593 174.700 0.101 0.000 1.055 213 T CA -0.717 61.455 62.100 0.120 0.000 1.009 213 T CB 1.020 69.943 68.868 0.091 0.000 1.118 213 T HN -0.036 nan 8.240 nan 0.000 0.497 214 L N 2.529 123.819 121.223 0.112 0.000 2.093 214 L HA 0.088 4.425 4.340 -0.004 0.000 0.208 214 L C 2.813 179.656 176.870 -0.044 0.000 1.085 214 L CA 1.659 56.562 54.840 0.105 0.000 0.755 214 L CB -0.588 41.615 42.059 0.241 0.000 0.904 214 L HN 0.918 nan 8.230 nan 0.000 0.435 215 A N -0.958 121.839 122.820 -0.039 0.000 2.015 215 A HA -0.224 4.094 4.320 -0.004 0.000 0.219 215 A C 2.169 179.453 177.584 -0.501 0.000 1.163 215 A CA 1.473 53.353 52.037 -0.262 0.000 0.646 215 A CB -0.327 18.599 19.000 -0.124 0.000 0.806 215 A HN 0.450 nan 8.150 nan 0.000 0.448 216 E N -0.590 119.436 120.200 -0.289 0.000 2.076 216 E HA -0.075 4.272 4.350 -0.004 0.000 0.190 216 E C 1.988 178.149 176.600 -0.732 0.000 0.979 216 E CA 0.690 56.893 56.400 -0.328 0.000 0.807 216 E CB -0.142 29.497 29.700 -0.102 0.000 0.761 216 E HN 0.629 nan 8.360 nan 0.000 0.454 217 L N 0.979 121.742 121.223 -0.766 0.000 2.042 217 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 217 L C 2.551 179.119 176.870 -0.503 0.000 1.076 217 L CA 1.493 55.801 54.840 -0.886 0.000 0.749 217 L CB -0.174 41.745 42.059 -0.233 0.000 0.893 217 L HN 0.130 nan 8.230 nan 0.000 0.432 218 V N -3.077 116.538 119.914 -0.498 0.000 2.649 218 V HA -0.212 3.906 4.120 -0.004 0.000 0.248 218 V C 2.082 177.902 176.094 -0.456 0.000 1.054 218 V CA 1.468 63.453 62.300 -0.524 0.000 1.073 218 V CB -0.858 30.498 31.823 -0.779 0.000 0.699 218 V HN 0.566 nan 8.190 nan 0.000 0.463 219 H N -0.539 118.260 119.070 -0.452 0.000 2.353 219 H HA -0.160 4.394 4.556 -0.004 0.000 0.300 219 H C 2.311 177.409 175.328 -0.384 0.000 1.090 219 H CA 1.925 57.702 56.048 -0.453 0.000 1.327 219 H CB -0.093 29.438 29.762 -0.385 0.000 1.383 219 H HN 0.658 nan 8.280 nan 0.000 0.508 220 H N 0.175 119.007 119.070 -0.396 0.000 2.321 220 H HA -0.136 4.418 4.556 -0.004 0.000 0.300 220 H C 1.885 176.942 175.328 -0.451 0.000 1.087 220 H CA 1.675 57.465 56.048 -0.431 0.000 1.319 220 H CB -0.082 29.300 29.762 -0.633 0.000 1.379 220 H HN 0.392 nan 8.280 nan 0.000 0.501 221 H N -0.797 118.060 119.070 -0.355 0.000 2.555 221 H HA 0.074 4.627 4.556 -0.004 0.000 0.269 221 H C 2.059 177.160 175.328 -0.378 0.000 0.988 221 H CA 0.962 56.783 56.048 -0.378 0.000 1.178 221 H CB 0.334 29.903 29.762 -0.322 0.000 1.373 221 H HN 0.371 nan 8.280 nan 0.000 0.588 222 S N -0.365 115.167 115.700 -0.281 0.000 2.377 222 S HA -0.074 4.393 4.470 -0.004 0.000 0.223 222 S C 2.169 176.636 174.600 -0.221 0.000 1.030 222 S CA 1.143 59.199 58.200 -0.239 0.000 0.970 222 S CB 0.067 63.129 63.200 -0.231 0.000 0.830 222 S HN 0.450 nan 8.310 nan 0.000 0.473 223 T N 1.887 116.279 114.554 -0.271 0.000 2.777 223 T HA 0.036 4.384 4.350 -0.004 0.000 0.266 223 T C 0.688 175.248 174.700 -0.232 0.000 1.040 223 T CA 1.002 62.960 62.100 -0.236 0.000 1.141 223 T CB -0.172 68.553 68.868 -0.239 0.000 0.868 223 T HN 0.363 nan 8.240 nan 0.000 0.444 224 V N -1.435 118.275 119.914 -0.340 0.000 2.760 224 V HA 0.901 5.019 4.120 -0.004 0.000 0.309 224 V C 0.819 176.769 176.094 -0.241 0.000 1.077 224 V CA -1.142 60.989 62.300 -0.282 0.000 0.910 224 V CB 1.265 32.907 31.823 -0.300 0.000 1.008 224 V HN 0.144 nan 8.190 nan 0.000 0.424 225 A N 2.009 124.745 122.820 -0.141 0.000 1.828 225 A HA -0.006 4.312 4.320 -0.004 0.000 0.215 225 A C 1.204 178.793 177.584 0.010 0.000 1.203 225 A CA 1.788 53.767 52.037 -0.097 0.000 0.614 225 A CB -0.832 18.086 19.000 -0.137 0.000 0.844 225 A HN 1.895 nan 8.150 nan 0.000 0.445 226 D N -2.848 117.548 120.400 -0.007 0.000 2.927 226 D HA 0.053 4.691 4.640 -0.004 0.000 0.236 226 D C 0.718 177.092 176.300 0.124 0.000 1.163 226 D CA 2.067 56.114 54.000 0.077 0.000 0.801 226 D CB -1.236 39.639 40.800 0.125 0.000 0.975 226 D HN 1.539 nan 8.370 nan 0.000 0.413 227 G N -0.289 108.517 108.800 0.009 0.000 2.792 227 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.201 227 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.201 227 G C 0.528 175.322 174.900 -0.176 0.000 1.322 227 G CA -0.148 44.931 45.100 -0.036 0.000 0.910 227 G HN 0.557 nan 8.290 nan 0.000 0.535 228 L N 1.255 122.260 121.223 -0.363 0.000 2.468 228 L HA 0.427 4.765 4.340 -0.004 0.000 0.253 228 L C 2.094 178.776 176.870 -0.312 0.000 1.237 228 L CA 0.153 54.644 54.840 -0.582 0.000 0.823 228 L CB 0.321 41.993 42.059 -0.645 0.000 1.124 228 L HN 0.337 nan 8.230 nan 0.000 0.504 229 I N -1.203 119.189 120.570 -0.297 0.000 2.546 229 I HA -0.094 4.073 4.170 -0.004 0.000 0.255 229 I C 0.935 176.704 176.117 -0.581 0.000 1.163 229 I CA 1.038 62.067 61.300 -0.453 0.000 1.457 229 I CB 0.364 37.934 38.000 -0.717 0.000 1.092 229 I HN 0.737 nan 8.210 nan 0.000 0.434 230 T N -1.614 112.673 114.554 -0.444 0.000 2.711 230 T HA 0.293 4.641 4.350 -0.004 0.000 0.302 230 T C -0.620 173.958 174.700 -0.204 0.000 1.373 230 T CA -0.207 61.691 62.100 -0.337 0.000 1.000 230 T CB 0.998 69.648 68.868 -0.363 0.000 1.483 230 T HN 0.150 nan 8.240 nan 0.000 0.499 231 T N 1.595 116.074 114.554 -0.125 0.000 2.882 231 T HA 0.621 4.968 4.350 -0.004 0.000 0.287 231 T C 0.045 174.687 174.700 -0.097 0.000 1.014 231 T CA -0.795 61.233 62.100 -0.120 0.000 1.049 231 T CB 0.297 69.109 68.868 -0.092 0.000 1.001 231 T HN 0.321 nan 8.240 nan 0.000 0.525 232 L N 1.844 122.951 121.223 -0.194 0.000 2.456 232 L HA 0.233 4.570 4.340 -0.004 0.000 0.272 232 L C 0.385 177.237 176.870 -0.029 0.000 1.189 232 L CA 0.156 54.825 54.840 -0.285 0.000 0.846 232 L CB -0.259 41.336 42.059 -0.774 0.000 1.111 232 L HN 0.807 nan 8.230 nan 0.000 0.475 233 H N 2.656 121.795 119.070 0.116 0.000 2.640 233 H HA 0.216 4.770 4.556 -0.004 0.000 0.297 233 H C -1.031 174.497 175.328 0.334 0.000 1.073 233 H CA -0.393 55.773 56.048 0.197 0.000 1.305 233 H CB 0.128 30.011 29.762 0.202 0.000 1.404 233 H HN 0.436 nan 8.280 nan 0.000 0.459 234 Y N 6.932 127.109 120.300 -0.205 0.000 2.377 234 Y HA 0.235 4.783 4.550 -0.004 0.000 0.330 234 Y C -2.155 173.662 175.900 -0.139 0.000 1.108 234 Y CA -2.648 55.422 58.100 -0.050 0.000 1.308 234 Y CB 0.554 38.972 38.460 -0.071 0.000 1.216 234 Y HN 0.659 nan 8.280 nan 0.000 0.518 235 P HA 0.226 nan 4.420 nan 0.000 0.271 235 P C -1.054 176.158 177.300 -0.147 0.000 1.216 235 P CA -0.255 62.764 63.100 -0.134 0.000 0.776 235 P CB 0.613 32.286 31.700 -0.044 0.000 0.881 236 A N 4.604 127.413 122.820 -0.018 0.000 2.448 236 A HA 0.436 4.754 4.320 -0.004 0.000 0.239 236 A C -1.354 176.235 177.584 0.008 0.000 1.080 236 A CA -0.451 51.598 52.037 0.020 0.000 0.779 236 A CB -1.294 17.742 19.000 0.060 0.000 1.026 236 A HN 0.549 nan 8.150 nan 0.000 0.499 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.114 63.100 0.024 0.000 0.800 237 P CB 0.000 31.726 31.700 0.043 0.000 0.726