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 1mn8_1_A DATA FIRST_RESID 3 DATA SEQUENCE QTVTTPLSLT LGHWKDVERI AHNQSVDVKK RRWVTFCSAE WPTFNVGWPR DATA SEQUENCE DGTFNRDLIT QVKIKVFSPG PHGHPDQVPY IVTWEALAFD PPPWV 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.038 176.000 0.063 0.000 1.003 3 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 3 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 4 T N -1.180 113.412 114.554 0.064 0.000 3.091 4 T HA 0.164 4.515 4.350 0.001 0.000 0.393 4 T C -0.954 173.794 174.700 0.079 0.000 1.655 4 T CA 0.312 62.454 62.100 0.070 0.000 0.980 4 T CB -0.331 68.586 68.868 0.082 0.000 1.794 4 T HN 0.459 nan 8.240 nan 0.000 0.485 5 V N 0.829 120.784 119.914 0.070 0.000 3.039 5 V HA 0.520 4.641 4.120 0.001 0.000 0.369 5 V C 1.175 177.319 176.094 0.083 0.000 1.344 5 V CA 0.177 62.520 62.300 0.071 0.000 1.270 5 V CB -0.041 31.811 31.823 0.049 0.000 1.284 5 V HN 1.067 nan 8.190 nan 0.000 0.518 6 T N 2.335 116.953 114.554 0.106 0.000 2.934 6 T HA 0.195 4.546 4.350 0.001 0.000 0.306 6 T C 0.759 175.544 174.700 0.141 0.000 1.042 6 T CA 0.950 63.122 62.100 0.120 0.000 1.145 6 T CB 0.418 69.362 68.868 0.126 0.000 0.982 6 T HN 0.982 nan 8.240 nan 0.000 0.544 7 T N 3.983 118.608 114.554 0.117 0.000 2.903 7 T HA 0.200 4.551 4.350 0.001 0.000 0.314 7 T C -1.652 173.147 174.700 0.164 0.000 1.078 7 T CA -1.217 60.943 62.100 0.101 0.000 1.114 7 T CB 0.312 69.224 68.868 0.073 0.000 0.987 7 T HN 0.438 nan 8.240 nan 0.000 0.548 8 P HA -0.097 nan 4.420 nan 0.000 0.215 8 P C 1.754 179.270 177.300 0.361 0.000 1.157 8 P CA 0.404 63.525 63.100 0.034 0.000 0.874 8 P CB -0.080 31.287 31.700 -0.555 0.000 0.790 9 L N 0.203 121.640 121.223 0.357 0.000 2.012 9 L HA -0.190 4.151 4.340 0.001 0.000 0.210 9 L C 2.309 179.422 176.870 0.406 0.000 1.073 9 L CA 2.621 57.763 54.840 0.502 0.000 0.748 9 L CB -1.660 40.623 42.059 0.373 0.000 0.891 9 L HN 0.021 nan 8.230 nan 0.000 0.431 10 S N -1.148 114.716 115.700 0.274 0.000 2.399 10 S HA -0.181 4.290 4.470 0.001 0.000 0.231 10 S C 2.087 176.831 174.600 0.240 0.000 1.022 10 S CA 1.381 59.708 58.200 0.211 0.000 0.983 10 S CB -0.997 62.287 63.200 0.141 0.000 0.803 10 S HN 0.511 nan 8.310 nan 0.000 0.480 11 L N 1.927 123.354 121.223 0.340 0.000 2.017 11 L HA -0.114 4.227 4.340 0.001 0.000 0.208 11 L C 3.329 180.412 176.870 0.355 0.000 1.073 11 L CA 1.800 56.889 54.840 0.415 0.000 0.745 11 L CB -1.430 41.008 42.059 0.631 0.000 0.894 11 L HN 0.630 nan 8.230 nan 0.000 0.432 12 T N -1.848 113.005 114.554 0.497 0.000 2.759 12 T HA -0.195 4.156 4.350 0.001 0.000 0.269 12 T C 1.822 176.667 174.700 0.241 0.000 1.042 12 T CA 1.141 63.479 62.100 0.397 0.000 1.140 12 T CB -0.547 68.688 68.868 0.611 0.000 0.864 12 T HN 0.246 nan 8.240 nan 0.000 0.455 13 L N 0.864 122.242 121.223 0.258 0.000 2.141 13 L HA 0.162 4.503 4.340 0.001 0.000 0.209 13 L C 3.185 180.061 176.870 0.010 0.000 1.094 13 L CA 1.144 56.068 54.840 0.139 0.000 0.763 13 L CB -0.966 41.145 42.059 0.087 0.000 0.908 13 L HN 0.486 nan 8.230 nan 0.000 0.437 14 G N -1.343 107.421 108.800 -0.061 0.000 2.470 14 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 14 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 14 G C 0.490 174.989 174.900 -0.668 0.000 1.121 14 G CA 0.468 45.390 45.100 -0.295 0.000 0.766 14 G HN 0.504 nan 8.290 nan 0.000 0.553 15 H N -2.336 116.477 119.070 -0.429 0.000 2.587 15 H HA 0.171 4.728 4.556 0.002 0.000 0.245 15 H C 0.849 175.913 175.328 -0.441 0.000 1.238 15 H CA -1.168 54.476 56.048 -0.673 0.000 0.963 15 H CB -0.124 28.593 29.762 -1.743 0.000 1.904 15 H HN 0.352 nan 8.280 nan 0.000 0.584 16 W N 1.702 122.814 121.300 -0.314 0.000 2.338 16 W HA -0.192 4.470 4.660 0.003 0.000 0.304 16 W C 0.908 177.285 176.519 -0.236 0.000 1.212 16 W CA 1.140 58.316 57.345 -0.282 0.000 1.264 16 W CB 0.245 29.562 29.460 -0.238 0.000 1.142 16 W HN 0.131 nan 8.180 nan 0.000 0.512 17 K N 0.460 120.691 120.400 -0.281 0.000 2.147 17 K HA -0.196 4.125 4.320 0.001 0.000 0.205 17 K C 1.444 177.833 176.600 -0.352 0.000 1.049 17 K CA 1.806 57.901 56.287 -0.319 0.000 0.936 17 K CB -0.894 31.530 32.500 -0.127 0.000 0.722 17 K HN 0.173 nan 8.250 nan 0.000 0.446 18 D N 0.212 120.464 120.400 -0.248 0.000 2.183 18 D HA -0.086 4.555 4.640 0.001 0.000 0.203 18 D C 1.772 177.951 176.300 -0.202 0.000 0.969 18 D CA 0.428 54.365 54.000 -0.104 0.000 0.842 18 D CB 0.253 41.157 40.800 0.172 0.000 0.957 18 D HN -0.158 nan 8.370 nan 0.000 0.484 19 V N 0.823 120.489 119.914 -0.413 0.000 2.287 19 V HA -0.238 3.883 4.120 0.001 0.000 0.248 19 V C 2.291 177.891 176.094 -0.823 0.000 1.053 19 V CA 1.838 63.740 62.300 -0.663 0.000 1.027 19 V CB -0.489 30.638 31.823 -1.160 0.000 0.646 19 V HN 0.283 nan 8.190 nan 0.000 0.447 20 E N -0.219 119.356 120.200 -1.043 0.000 2.085 20 E HA -0.256 4.095 4.350 0.001 0.000 0.194 20 E C 2.491 178.550 176.600 -0.902 0.000 0.994 20 E CA 1.041 56.872 56.400 -0.948 0.000 0.801 20 E CB -0.278 28.942 29.700 -0.800 0.000 0.743 20 E HN 0.325 nan 8.360 nan 0.000 0.453 21 R N 1.502 121.686 120.500 -0.527 0.000 2.091 21 R HA -0.164 4.176 4.340 0.001 0.000 0.238 21 R C 2.100 178.283 176.300 -0.196 0.000 1.136 21 R CA 1.328 57.266 56.100 -0.270 0.000 0.959 21 R CB -0.587 29.637 30.300 -0.126 0.000 0.856 21 R HN 0.235 nan 8.270 nan 0.000 0.437 22 I N 0.864 121.311 120.570 -0.205 0.000 2.226 22 I HA -0.243 3.927 4.170 0.001 0.000 0.245 22 I C 2.639 178.697 176.117 -0.098 0.000 1.100 22 I CA 1.293 62.525 61.300 -0.114 0.000 1.374 22 I CB -0.454 37.488 38.000 -0.096 0.000 1.057 22 I HN 0.201 nan 8.210 nan 0.000 0.413 23 A N 0.466 123.165 122.820 -0.202 0.000 1.865 23 A HA -0.273 4.047 4.320 0.001 0.000 0.217 23 A C 2.175 179.762 177.584 0.005 0.000 1.191 23 A CA 1.883 53.847 52.037 -0.120 0.000 0.623 23 A CB -0.978 17.891 19.000 -0.219 0.000 0.826 23 A HN 0.411 nan 8.150 nan 0.000 0.444 24 H N -0.574 118.459 119.070 -0.061 0.000 2.387 24 H HA -0.125 4.432 4.556 0.000 0.000 0.299 24 H C 1.941 177.259 175.328 -0.016 0.000 1.099 24 H CA 1.604 57.630 56.048 -0.036 0.000 1.315 24 H CB -0.619 29.116 29.762 -0.046 0.000 1.380 24 H HN 0.641 nan 8.280 nan 0.000 0.513 25 N N 0.591 119.353 118.700 0.104 0.000 2.453 25 N HA -0.118 4.623 4.740 0.001 0.000 0.183 25 N C 1.047 176.593 175.510 0.059 0.000 1.041 25 N CA 0.523 53.612 53.050 0.064 0.000 0.900 25 N CB 0.173 38.683 38.487 0.039 0.000 0.961 25 N HN 0.184 nan 8.380 nan 0.000 0.443 26 Q N -0.301 119.538 119.800 0.064 0.000 2.246 26 Q HA 0.209 4.550 4.340 0.001 0.000 0.202 26 Q C -0.141 175.901 176.000 0.070 0.000 0.883 26 Q CA 0.013 55.856 55.803 0.066 0.000 0.952 26 Q CB 0.254 29.037 28.738 0.074 0.000 1.078 26 Q HN 0.199 nan 8.270 nan 0.000 0.493 27 S N -0.584 115.160 115.700 0.073 0.000 3.635 27 S HA -0.132 4.338 4.470 0.001 0.000 0.328 27 S C 0.222 174.865 174.600 0.072 0.000 1.135 27 S CA 0.781 59.018 58.200 0.062 0.000 0.942 27 S CB -2.135 61.093 63.200 0.046 0.000 0.930 27 S HN 0.445 nan 8.310 nan 0.000 0.512 28 V N -2.946 117.026 119.914 0.097 0.000 3.158 28 V HA 1.002 5.122 4.120 0.001 0.000 0.311 28 V C -0.604 175.576 176.094 0.144 0.000 1.181 28 V CA -1.016 61.339 62.300 0.092 0.000 1.054 28 V CB 2.380 34.245 31.823 0.071 0.000 1.085 28 V HN 0.087 nan 8.190 nan 0.000 0.446 29 D N -0.158 120.304 120.400 0.104 0.000 2.671 29 D HA 0.737 5.378 4.640 0.001 0.000 0.232 29 D C -1.055 175.253 176.300 0.013 0.000 1.114 29 D CA -0.074 54.002 54.000 0.128 0.000 0.858 29 D CB 2.232 43.130 40.800 0.163 0.000 1.544 29 D HN 1.133 nan 8.370 nan 0.000 0.471 30 V N -0.569 119.352 119.914 0.011 0.000 2.789 30 V HA 0.660 4.781 4.120 0.001 0.000 0.311 30 V C -0.569 175.740 176.094 0.358 0.000 1.073 30 V CA -0.951 61.355 62.300 0.010 0.000 0.921 30 V CB 1.753 33.541 31.823 -0.057 0.000 1.009 30 V HN 0.352 nan 8.190 nan 0.000 0.426 31 K N 2.439 123.151 120.400 0.520 0.000 2.183 31 K HA 0.401 4.721 4.320 0.001 0.000 0.274 31 K C 0.717 177.497 176.600 0.300 0.000 1.009 31 K CA -0.596 55.921 56.287 0.384 0.000 0.888 31 K CB 2.160 34.821 32.500 0.268 0.000 1.078 31 K HN 0.820 nan 8.250 nan 0.000 0.459 32 K N 3.430 123.754 120.400 -0.126 0.000 2.063 32 K HA -0.203 4.118 4.320 0.001 0.000 0.208 32 K C 1.819 178.244 176.600 -0.292 0.000 1.048 32 K CA 1.576 57.411 56.287 -0.753 0.000 0.928 32 K CB 0.160 31.933 32.500 -1.213 0.000 0.713 32 K HN 0.566 nan 8.250 nan 0.000 0.442 33 R N -0.191 120.191 120.500 -0.196 0.000 2.115 33 R HA -0.046 4.294 4.340 0.001 0.000 0.230 33 R C 1.885 178.044 176.300 -0.235 0.000 1.111 33 R CA 0.702 56.693 56.100 -0.182 0.000 0.976 33 R CB -0.293 29.913 30.300 -0.156 0.000 0.870 33 R HN 0.034 nan 8.270 nan 0.000 0.445 34 R N 0.763 121.105 120.500 -0.262 0.000 2.073 34 R HA -0.098 4.243 4.340 0.001 0.000 0.229 34 R C 1.947 177.820 176.300 -0.711 0.000 1.120 34 R CA 1.199 56.865 56.100 -0.722 0.000 0.967 34 R CB -1.185 28.648 30.300 -0.779 0.000 0.862 34 R HN 0.489 nan 8.270 nan 0.000 0.436 35 W N 1.770 122.944 121.300 -0.209 0.000 2.302 35 W HA -0.244 4.416 4.660 0.001 0.000 0.320 35 W C 1.618 178.116 176.519 -0.035 0.000 1.241 35 W CA 1.841 59.272 57.345 0.143 0.000 1.264 35 W CB -0.253 29.451 29.460 0.406 0.000 1.154 35 W HN -0.125 nan 8.180 nan 0.000 0.483 36 V N 0.949 120.927 119.914 0.106 0.000 2.261 36 V HA -0.326 3.795 4.120 0.001 0.000 0.246 36 V C 2.371 178.351 176.094 -0.190 0.000 1.047 36 V CA 2.622 64.924 62.300 0.002 0.000 1.015 36 V CB -1.495 30.323 31.823 -0.007 0.000 0.642 36 V HN 0.145 nan 8.190 nan 0.000 0.446 37 T N 0.081 114.434 114.554 -0.335 0.000 2.746 37 T HA -0.161 4.190 4.350 0.001 0.000 0.267 37 T C 1.680 176.116 174.700 -0.441 0.000 1.039 37 T CA 1.849 63.718 62.100 -0.385 0.000 1.142 37 T CB -0.434 68.148 68.868 -0.476 0.000 0.866 37 T HN 0.425 nan 8.240 nan 0.000 0.444 38 F N 0.428 119.984 119.950 -0.656 0.000 2.102 38 F HA -0.131 4.396 4.527 0.001 0.000 0.298 38 F C 3.052 178.021 175.800 -1.386 0.000 1.105 38 F CA 0.370 57.637 58.000 -1.222 0.000 1.239 38 F CB -0.576 37.462 39.000 -1.603 0.000 0.991 38 F HN 0.246 nan 8.300 nan 0.000 0.474 39 C N -0.211 118.611 119.300 -0.796 0.000 2.432 39 C HA -0.156 4.305 4.460 0.001 0.000 0.277 39 C C 2.927 177.902 174.990 -0.024 0.000 1.249 39 C CA 1.969 60.785 59.018 -0.337 0.000 1.725 39 C CB -1.008 26.709 27.740 -0.038 0.000 2.028 39 C HN 0.409 nan 8.230 nan 0.000 0.477 40 S N -0.427 115.212 115.700 -0.102 0.000 2.475 40 S HA 0.288 4.759 4.470 0.001 0.000 0.224 40 S C 1.832 176.393 174.600 -0.065 0.000 1.042 40 S CA 0.858 59.037 58.200 -0.035 0.000 0.935 40 S CB 0.026 63.209 63.200 -0.029 0.000 0.801 40 S HN 0.793 nan 8.310 nan 0.000 0.509 41 A N 1.237 123.978 122.820 -0.131 0.000 1.969 41 A HA 0.252 4.573 4.320 0.001 0.000 0.205 41 A C 1.898 179.394 177.584 -0.148 0.000 1.364 41 A CA 0.191 52.160 52.037 -0.114 0.000 0.756 41 A CB -0.080 18.855 19.000 -0.110 0.000 0.988 41 A HN 0.181 nan 8.150 nan 0.000 0.490 42 E N -0.551 119.503 120.200 -0.244 0.000 2.057 42 E HA -0.091 4.260 4.350 0.001 0.000 0.190 42 E C 1.878 178.151 176.600 -0.544 0.000 0.969 42 E CA 0.735 56.949 56.400 -0.312 0.000 0.812 42 E CB -0.412 29.117 29.700 -0.286 0.000 0.777 42 E HN 0.743 nan 8.360 nan 0.000 0.455 43 W N 0.876 121.696 121.300 -0.800 0.000 2.374 43 W HA -0.020 4.641 4.660 0.001 0.000 0.288 43 W C -0.650 175.517 176.519 -0.587 0.000 1.218 43 W CA 0.272 56.930 57.345 -1.146 0.000 1.245 43 W CB -2.120 26.666 29.460 -1.124 0.000 1.126 43 W HN 0.215 nan 8.180 nan 0.000 0.545 44 P HA -0.136 nan 4.420 nan 0.000 0.220 44 P C 1.763 179.077 177.300 0.023 0.000 1.148 44 P CA 2.980 66.122 63.100 0.070 0.000 0.803 44 P CB -0.355 31.382 31.700 0.062 0.000 0.782 45 T N -4.598 109.928 114.554 -0.046 0.000 3.072 45 T HA -0.060 4.291 4.350 0.001 0.000 0.266 45 T C 1.617 176.452 174.700 0.225 0.000 1.127 45 T CA 0.590 62.727 62.100 0.062 0.000 1.107 45 T CB -1.443 67.462 68.868 0.061 0.000 0.910 45 T HN 0.112 nan 8.240 nan 0.000 0.513 46 F N 1.848 121.835 119.950 0.060 0.000 2.365 46 F HA 0.077 4.604 4.527 0.001 0.000 0.300 46 F C 1.044 176.869 175.800 0.041 0.000 1.090 46 F CA 0.152 58.177 58.000 0.042 0.000 1.408 46 F CB -0.747 38.258 39.000 0.008 0.000 1.060 46 F HN 0.207 nan 8.300 nan 0.000 0.534 47 N N -0.672 118.160 118.700 0.220 0.000 2.754 47 N HA -0.168 4.573 4.740 0.001 0.000 0.248 47 N C 0.055 175.638 175.510 0.121 0.000 1.093 47 N CA 0.536 53.667 53.050 0.135 0.000 0.699 47 N CB -1.293 37.255 38.487 0.101 0.000 1.016 47 N HN 0.268 nan 8.380 nan 0.000 0.552 48 V N -3.994 116.013 119.914 0.155 0.000 3.214 48 V HA 0.716 4.837 4.120 0.001 0.000 0.330 48 V C 1.486 177.645 176.094 0.109 0.000 1.403 48 V CA 0.494 62.865 62.300 0.118 0.000 1.143 48 V CB 0.546 32.441 31.823 0.121 0.000 1.098 48 V HN 0.534 nan 8.190 nan 0.000 0.463 49 G N -0.898 107.961 108.800 0.098 0.000 2.157 49 G HA2 -0.292 3.669 3.960 0.001 0.000 0.239 49 G HA3 -0.292 3.669 3.960 0.001 0.000 0.239 49 G C -0.098 174.827 174.900 0.043 0.000 0.982 49 G CA 0.112 45.242 45.100 0.051 0.000 0.650 49 G HN 0.780 nan 8.290 nan 0.000 0.527 50 W N 2.370 123.635 121.300 -0.058 0.000 2.437 50 W HA 0.514 5.174 4.660 0.000 0.000 0.312 50 W C -2.267 174.198 176.519 -0.090 0.000 1.242 50 W CA -1.801 55.486 57.345 -0.097 0.000 1.340 50 W CB 0.830 30.230 29.460 -0.100 0.000 1.327 50 W HN 0.106 nan 8.180 nan 0.000 0.476 51 P HA 0.044 nan 4.420 nan 0.000 0.275 51 P C 0.915 178.009 177.300 -0.343 0.000 1.228 51 P CA 0.101 62.950 63.100 -0.418 0.000 0.786 51 P CB 0.658 32.091 31.700 -0.444 0.000 0.927 52 R N 2.790 123.225 120.500 -0.108 0.000 2.139 52 R HA -0.158 4.183 4.340 0.001 0.000 0.243 52 R C 0.107 176.394 176.300 -0.022 0.000 1.145 52 R CA 1.768 57.859 56.100 -0.016 0.000 0.976 52 R CB -0.294 29.999 30.300 -0.011 0.000 0.866 52 R HN 0.466 nan 8.270 nan 0.000 0.449 53 D N 0.130 120.478 120.400 -0.085 0.000 2.358 53 D HA 0.168 4.808 4.640 0.001 0.000 0.224 53 D C 0.562 176.807 176.300 -0.091 0.000 1.123 53 D CA 0.767 54.745 54.000 -0.037 0.000 0.833 53 D CB 0.543 41.334 40.800 -0.016 0.000 0.946 53 D HN 0.498 nan 8.370 nan 0.000 0.505 54 G N 0.643 109.261 108.800 -0.304 0.000 2.795 54 G HA2 -0.127 3.834 3.960 0.001 0.000 0.664 54 G HA3 -0.127 3.834 3.960 0.001 0.000 0.664 54 G C -0.413 174.013 174.900 -0.789 0.000 1.381 54 G CA -0.251 44.498 45.100 -0.585 0.000 0.853 54 G HN 0.288 nan 8.290 nan 0.000 0.545 55 T N -1.463 112.520 114.554 -0.952 0.000 2.886 55 T HA 0.597 4.947 4.350 0.001 0.000 0.330 55 T C -0.316 174.173 174.700 -0.352 0.000 1.488 55 T CA -0.020 61.674 62.100 -0.676 0.000 1.054 55 T CB 0.906 69.352 68.868 -0.703 0.000 1.348 55 T HN 1.037 nan 8.240 nan 0.000 0.489 56 F N 1.775 121.806 119.950 0.135 0.000 2.664 56 F HA 0.414 4.943 4.527 0.002 0.000 0.303 56 F C 1.388 177.269 175.800 0.134 0.000 1.092 56 F CA -0.870 57.261 58.000 0.220 0.000 1.305 56 F CB 0.082 39.188 39.000 0.178 0.000 1.054 56 F HN 0.416 nan 8.300 nan 0.000 0.565 57 N N 1.765 120.562 118.700 0.161 0.000 2.442 57 N HA 0.032 4.773 4.740 0.001 0.000 0.265 57 N C 1.211 176.804 175.510 0.139 0.000 1.138 57 N CA 0.098 53.216 53.050 0.113 0.000 0.956 57 N CB 0.720 39.220 38.487 0.023 0.000 1.067 57 N HN 0.254 nan 8.380 nan 0.000 0.474 58 R N 2.509 123.094 120.500 0.143 0.000 2.092 58 R HA -0.106 4.235 4.340 0.001 0.000 0.231 58 R C 0.704 177.066 176.300 0.103 0.000 1.119 58 R CA 1.368 57.558 56.100 0.149 0.000 0.970 58 R CB 0.078 30.468 30.300 0.150 0.000 0.864 58 R HN 0.591 nan 8.270 nan 0.000 0.440 59 D N 0.608 121.051 120.400 0.072 0.000 2.117 59 D HA -0.128 4.513 4.640 0.001 0.000 0.197 59 D C 1.867 178.198 176.300 0.051 0.000 0.987 59 D CA 1.046 55.074 54.000 0.047 0.000 0.829 59 D CB -0.083 40.736 40.800 0.031 0.000 0.961 59 D HN 0.137 nan 8.370 nan 0.000 0.460 60 L N 0.156 121.416 121.223 0.063 0.000 2.056 60 L HA -0.082 4.258 4.340 0.001 0.000 0.207 60 L C 2.405 179.388 176.870 0.188 0.000 1.078 60 L CA 0.602 55.496 54.840 0.091 0.000 0.749 60 L CB -0.331 41.736 42.059 0.013 0.000 0.901 60 L HN 0.051 nan 8.230 nan 0.000 0.433 61 I N -0.273 120.430 120.570 0.221 0.000 2.208 61 I HA -0.314 3.857 4.170 0.001 0.000 0.245 61 I C 2.501 178.622 176.117 0.006 0.000 1.097 61 I CA 1.662 63.075 61.300 0.188 0.000 1.363 61 I CB -0.528 37.623 38.000 0.251 0.000 1.051 61 I HN 0.265 nan 8.210 nan 0.000 0.413 62 T N 0.000 114.563 114.554 0.014 0.000 2.788 62 T HA -0.172 4.179 4.350 0.001 0.000 0.268 62 T C 1.897 176.558 174.700 -0.065 0.000 1.044 62 T CA 1.011 63.083 62.100 -0.046 0.000 1.139 62 T CB -0.141 68.709 68.868 -0.030 0.000 0.867 62 T HN 0.299 nan 8.240 nan 0.000 0.454 63 Q N 0.672 120.457 119.800 -0.025 0.000 2.061 63 Q HA -0.048 4.293 4.340 0.001 0.000 0.204 63 Q C 2.666 178.625 176.000 -0.069 0.000 0.984 63 Q CA 1.041 56.828 55.803 -0.025 0.000 0.846 63 Q CB -1.066 27.686 28.738 0.024 0.000 0.902 63 Q HN 0.406 nan 8.270 nan 0.000 0.421 64 V N 1.542 121.374 119.914 -0.138 0.000 2.343 64 V HA -0.249 3.872 4.120 0.001 0.000 0.247 64 V C 2.486 178.401 176.094 -0.298 0.000 1.051 64 V CA 1.919 64.022 62.300 -0.328 0.000 1.036 64 V CB -0.576 30.698 31.823 -0.915 0.000 0.654 64 V HN 0.371 nan 8.190 nan 0.000 0.451 65 K N -0.111 120.143 120.400 -0.244 0.000 2.044 65 K HA -0.203 4.117 4.320 0.001 0.000 0.210 65 K C 2.130 178.704 176.600 -0.044 0.000 1.049 65 K CA 1.731 57.941 56.287 -0.128 0.000 0.927 65 K CB -0.160 32.219 32.500 -0.201 0.000 0.713 65 K HN 0.287 nan 8.250 nan 0.000 0.443 66 I N 1.732 122.246 120.570 -0.093 0.000 2.226 66 I HA -0.257 3.913 4.170 0.001 0.000 0.245 66 I C 2.456 178.551 176.117 -0.037 0.000 1.100 66 I CA 1.253 62.517 61.300 -0.059 0.000 1.374 66 I CB -0.968 36.986 38.000 -0.076 0.000 1.057 66 I HN 0.252 nan 8.210 nan 0.000 0.413 67 K N 1.217 121.557 120.400 -0.100 0.000 2.002 67 K HA -0.121 4.200 4.320 0.001 0.000 0.209 67 K C 2.166 178.714 176.600 -0.086 0.000 1.048 67 K CA 1.229 57.397 56.287 -0.200 0.000 0.930 67 K CB -0.497 31.717 32.500 -0.478 0.000 0.714 67 K HN 0.140 nan 8.250 nan 0.000 0.438 68 V N 0.717 120.638 119.914 0.011 0.000 2.332 68 V HA -0.221 3.900 4.120 0.001 0.000 0.248 68 V C 1.995 178.139 176.094 0.083 0.000 1.055 68 V CA 1.625 64.000 62.300 0.124 0.000 1.038 68 V CB -0.525 31.366 31.823 0.114 0.000 0.651 68 V HN 0.137 nan 8.190 nan 0.000 0.450 69 F N 0.139 120.059 119.950 -0.051 0.000 2.797 69 F HA 0.185 4.712 4.527 0.001 0.000 0.302 69 F C 1.501 177.270 175.800 -0.052 0.000 1.130 69 F CA -0.199 57.777 58.000 -0.041 0.000 1.387 69 F CB -0.478 38.497 39.000 -0.042 0.000 1.107 69 F HN -0.015 nan 8.300 nan 0.000 0.577 70 S N 1.997 117.736 115.700 0.066 0.000 2.584 70 S HA 0.128 4.599 4.470 0.001 0.000 0.270 70 S C -2.077 172.529 174.600 0.010 0.000 1.346 70 S CA -0.946 57.264 58.200 0.017 0.000 1.018 70 S CB 0.196 63.383 63.200 -0.022 0.000 0.899 70 S HN -0.042 nan 8.310 nan 0.000 0.542 71 P HA 0.164 nan 4.420 nan 0.000 0.275 71 P C 0.139 177.473 177.300 0.056 0.000 1.228 71 P CA -0.318 62.804 63.100 0.036 0.000 0.786 71 P CB 0.098 31.824 31.700 0.044 0.000 0.927 72 G N 3.194 111.985 108.800 -0.016 0.000 2.474 72 G HA2 0.104 4.064 3.960 0.001 0.000 0.233 72 G HA3 0.104 4.064 3.960 0.001 0.000 0.233 72 G C -1.399 173.448 174.900 -0.088 0.000 1.278 72 G CA -0.688 44.362 45.100 -0.083 0.000 0.861 72 G HN 0.461 nan 8.290 nan 0.000 0.567 73 P HA 0.133 nan 4.420 nan 0.000 0.254 73 P C 0.135 177.144 177.300 -0.485 0.000 1.494 73 P CA 0.240 63.111 63.100 -0.382 0.000 0.961 73 P CB 0.204 31.673 31.700 -0.385 0.000 1.493 74 H N -1.177 117.790 119.070 -0.171 0.000 2.544 74 H HA 0.246 4.802 4.556 0.001 0.000 0.269 74 H C 1.573 176.699 175.328 -0.337 0.000 0.970 74 H CA 0.605 56.532 56.048 -0.203 0.000 1.219 74 H CB 0.246 29.927 29.762 -0.136 0.000 1.421 74 H HN 0.199 nan 8.280 nan 0.000 0.555 75 G N -1.005 107.626 108.800 -0.282 0.000 2.753 75 G HA2 0.358 4.319 3.960 0.001 0.000 0.285 75 G HA3 0.358 4.319 3.960 0.001 0.000 0.285 75 G C -1.277 173.213 174.900 -0.684 0.000 1.344 75 G CA -0.680 44.201 45.100 -0.366 0.000 1.050 75 G HN 0.401 nan 8.290 nan 0.000 0.532 76 H N -0.111 118.911 119.070 -0.080 0.000 2.538 76 H HA 0.293 4.850 4.556 0.001 0.000 0.239 76 H C -1.986 173.290 175.328 -0.087 0.000 1.401 76 H CA -1.143 54.870 56.048 -0.058 0.000 1.499 76 H CB 1.899 31.657 29.762 -0.007 0.000 1.624 76 H HN 0.213 nan 8.280 nan 0.000 0.524 77 P HA -0.215 nan 4.420 nan 0.000 0.216 77 P C 1.443 178.753 177.300 0.017 0.000 1.150 77 P CA 1.470 64.532 63.100 -0.062 0.000 0.843 77 P CB 0.360 32.025 31.700 -0.057 0.000 0.787 78 D N -0.315 120.128 120.400 0.072 0.000 2.263 78 D HA -0.207 4.434 4.640 0.001 0.000 0.208 78 D C 1.483 177.909 176.300 0.210 0.000 0.971 78 D CA 1.210 55.303 54.000 0.155 0.000 0.867 78 D CB -0.889 40.017 40.800 0.176 0.000 0.929 78 D HN 0.319 nan 8.370 nan 0.000 0.492 79 Q N -0.006 119.825 119.800 0.052 0.000 2.408 79 Q HA 0.105 4.446 4.340 0.001 0.000 0.205 79 Q C 2.341 178.536 176.000 0.325 0.000 0.919 79 Q CA -0.121 55.694 55.803 0.021 0.000 0.932 79 Q CB 0.663 29.266 28.738 -0.225 0.000 1.058 79 Q HN 0.122 nan 8.270 nan 0.000 0.517 80 V N 2.092 122.104 119.914 0.163 0.000 2.252 80 V HA -0.235 3.886 4.120 0.001 0.000 0.249 80 V C -0.797 175.447 176.094 0.250 0.000 1.056 80 V CA 2.171 64.522 62.300 0.085 0.000 1.022 80 V CB -1.425 30.273 31.823 -0.209 0.000 0.641 80 V HN 0.288 nan 8.190 nan 0.000 0.445 81 P HA -0.149 nan 4.420 nan 0.000 0.218 81 P C 1.303 178.708 177.300 0.176 0.000 1.148 81 P CA 1.624 64.805 63.100 0.135 0.000 0.822 81 P CB -0.121 31.574 31.700 -0.009 0.000 0.784 82 Y N -0.996 119.600 120.300 0.494 0.000 2.133 82 Y HA -0.106 4.445 4.550 0.002 0.000 0.287 82 Y C 2.387 178.738 175.900 0.751 0.000 1.134 82 Y CA 0.739 59.264 58.100 0.710 0.000 1.133 82 Y CB -1.239 37.669 38.460 0.746 0.000 0.987 82 Y HN -0.155 nan 8.280 nan 0.000 0.502 83 I N -0.673 120.303 120.570 0.676 0.000 2.394 83 I HA -0.183 3.988 4.170 0.001 0.000 0.251 83 I C 2.058 178.385 176.117 0.351 0.000 1.136 83 I CA 0.945 62.447 61.300 0.336 0.000 1.425 83 I CB -0.492 37.448 38.000 -0.101 0.000 1.079 83 I HN -0.013 nan 8.210 nan 0.000 0.425 84 V N 0.259 120.385 119.914 0.354 0.000 2.332 84 V HA -0.320 3.800 4.120 0.001 0.000 0.248 84 V C 2.431 178.694 176.094 0.283 0.000 1.055 84 V CA 2.476 64.941 62.300 0.275 0.000 1.038 84 V CB -1.150 30.825 31.823 0.252 0.000 0.651 84 V HN 0.475 nan 8.190 nan 0.000 0.450 85 T N -1.665 113.103 114.554 0.357 0.000 2.737 85 T HA -0.203 4.148 4.350 0.001 0.000 0.265 85 T C 1.497 176.472 174.700 0.457 0.000 1.038 85 T CA 1.625 63.934 62.100 0.349 0.000 1.144 85 T CB -0.357 68.720 68.868 0.348 0.000 0.866 85 T HN 0.564 nan 8.240 nan 0.000 0.434 86 W N 1.790 123.388 121.300 0.495 0.000 2.335 86 W HA -0.096 4.565 4.660 0.001 0.000 0.311 86 W C 2.522 179.246 176.519 0.343 0.000 1.213 86 W CA 1.290 58.919 57.345 0.474 0.000 1.274 86 W CB -0.345 29.339 29.460 0.373 0.000 1.148 86 W HN 0.365 nan 8.180 nan 0.000 0.498 87 E N 0.189 120.666 120.200 0.463 0.000 2.058 87 E HA -0.262 4.089 4.350 0.001 0.000 0.194 87 E C 2.248 179.006 176.600 0.262 0.000 0.997 87 E CA 1.729 58.305 56.400 0.293 0.000 0.801 87 E CB -0.351 29.438 29.700 0.148 0.000 0.746 87 E HN 0.169 nan 8.360 nan 0.000 0.450 88 A N 1.561 124.516 122.820 0.225 0.000 1.933 88 A HA -0.145 4.176 4.320 0.001 0.000 0.218 88 A C 2.261 179.949 177.584 0.173 0.000 1.175 88 A CA 1.207 53.358 52.037 0.189 0.000 0.628 88 A CB -0.764 18.316 19.000 0.133 0.000 0.814 88 A HN 0.478 nan 8.150 nan 0.000 0.444 89 L N -0.706 120.619 121.223 0.169 0.000 2.042 89 L HA -0.205 4.135 4.340 0.001 0.000 0.210 89 L C 2.661 179.548 176.870 0.028 0.000 1.076 89 L CA 1.813 56.692 54.840 0.064 0.000 0.749 89 L CB -0.342 41.800 42.059 0.139 0.000 0.893 89 L HN 0.381 nan 8.230 nan 0.000 0.432 90 A N -0.932 122.010 122.820 0.203 0.000 1.929 90 A HA -0.213 4.108 4.320 0.001 0.000 0.216 90 A C 2.021 179.694 177.584 0.147 0.000 1.176 90 A CA 1.308 53.456 52.037 0.186 0.000 0.628 90 A CB -0.776 18.424 19.000 0.334 0.000 0.816 90 A HN 0.595 nan 8.150 nan 0.000 0.444 91 F N 0.314 120.285 119.950 0.036 0.000 2.335 91 F HA 0.112 4.638 4.527 -0.001 0.000 0.296 91 F C 0.364 176.150 175.800 -0.024 0.000 1.091 91 F CA 1.279 59.286 58.000 0.013 0.000 1.399 91 F CB 0.389 39.406 39.000 0.027 0.000 1.067 91 F HN 0.262 nan 8.300 nan 0.000 0.520 92 D N 1.339 121.744 120.400 0.009 0.000 2.735 92 D HA 0.228 4.868 4.640 0.001 0.000 0.291 92 D C -2.963 173.261 176.300 -0.126 0.000 1.205 92 D CA -2.093 51.850 54.000 -0.095 0.000 0.777 92 D CB 0.475 41.285 40.800 0.016 0.000 1.234 92 D HN 0.005 nan 8.370 nan 0.000 0.520 93 P HA 0.397 nan 4.420 nan 0.000 0.279 93 P C -2.546 174.541 177.300 -0.355 0.000 1.252 93 P CA -1.223 61.685 63.100 -0.320 0.000 0.811 93 P CB 0.929 32.403 31.700 -0.377 0.000 1.035 94 P HA 0.357 nan 4.420 nan 0.000 0.280 94 P C -2.242 174.732 177.300 -0.544 0.000 1.272 94 P CA -2.059 60.766 63.100 -0.459 0.000 0.819 94 P CB -0.078 31.355 31.700 -0.445 0.000 1.122 95 P HA -0.060 nan 4.420 nan 0.000 0.225 95 P C 1.216 178.407 177.300 -0.182 0.000 1.148 95 P CA 1.204 64.192 63.100 -0.186 0.000 0.779 95 P CB -0.314 31.353 31.700 -0.054 0.000 0.780 96 W N -2.066 119.093 121.300 -0.235 0.000 2.770 96 W HA 0.397 5.058 4.660 0.002 0.000 0.256 96 W C -0.202 176.141 176.519 -0.293 0.000 1.291 96 W CA -0.106 57.052 57.345 -0.312 0.000 1.396 96 W CB -0.613 28.445 29.460 -0.670 0.000 1.114 96 W HN -0.285 nan 8.180 nan 0.000 0.637 97 V N 0.000 119.438 119.914 -0.794 0.000 2.409 97 V HA 0.000 4.121 4.120 0.001 0.000 0.244 97 V CA 0.000 61.812 62.300 -0.813 0.000 1.235 97 V CB 0.000 31.597 31.823 -0.377 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556