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 2wkb_1_D DATA FIRST_RESID 1 DATA SEQUENCE PXCELITNIS IPDDKAQNTL SEIEDAISNI LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSLLADKI TKILSNHLSV KPRRVYIEFR DATA SEQUENCE DCXXXXFAFS GSLFGG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 4 E N 4.168 124.262 120.200 -0.178 0.000 2.171 4 E HA 0.609 4.960 4.350 0.002 0.000 0.271 4 E C -1.116 175.358 176.600 -0.209 0.000 0.916 4 E CA -0.930 55.377 56.400 -0.156 0.000 0.774 4 E CB 2.097 31.721 29.700 -0.127 0.000 1.128 4 E HN 0.569 nan 8.360 nan 0.000 0.403 5 L N 4.493 125.646 121.223 -0.115 0.000 2.264 5 L HA 0.434 4.776 4.340 0.002 0.000 0.287 5 L C -1.384 175.453 176.870 -0.055 0.000 1.039 5 L CA -0.404 54.384 54.840 -0.087 0.000 0.829 5 L CB 0.519 42.587 42.059 0.016 0.000 1.211 5 L HN 0.626 nan 8.230 nan 0.000 0.427 6 I N 4.922 125.455 120.570 -0.062 0.000 2.330 6 I HA 0.509 4.681 4.170 0.002 0.000 0.289 6 I C 0.108 176.254 176.117 0.048 0.000 1.001 6 I CA -0.171 61.135 61.300 0.010 0.000 1.193 6 I CB 1.655 39.736 38.000 0.135 0.000 1.345 6 I HN 0.659 nan 8.210 nan 0.000 0.461 7 T N 3.016 117.587 114.554 0.029 0.000 2.889 7 T HA 0.259 4.611 4.350 0.002 0.000 0.315 7 T C -0.022 174.748 174.700 0.116 0.000 1.291 7 T CA -0.780 61.377 62.100 0.096 0.000 1.028 7 T CB 1.161 70.119 68.868 0.149 0.000 1.235 7 T HN 0.666 nan 8.240 nan 0.000 0.491 8 N N 2.679 121.476 118.700 0.160 0.000 2.314 8 N HA 0.222 4.964 4.740 0.002 0.000 0.200 8 N C -0.040 175.670 175.510 0.334 0.000 1.135 8 N CA -0.107 53.020 53.050 0.129 0.000 0.835 8 N CB -0.297 38.250 38.487 0.101 0.000 0.989 8 N HN 0.563 nan 8.380 nan 0.000 0.478 9 I N 0.255 121.046 120.570 0.369 0.000 2.331 9 I HA 0.159 4.330 4.170 0.002 0.000 0.292 9 I C 0.124 176.471 176.117 0.383 0.000 0.998 9 I CA -0.835 60.666 61.300 0.334 0.000 1.267 9 I CB 1.492 39.618 38.000 0.209 0.000 1.386 9 I HN -0.004 nan 8.210 nan 0.000 0.476 10 S N 7.736 123.535 115.700 0.164 0.000 2.475 10 S HA 0.696 5.167 4.470 0.002 0.000 0.281 10 S C -0.436 174.119 174.600 -0.076 0.000 1.198 10 S CA -0.548 57.544 58.200 -0.180 0.000 1.063 10 S CB 0.191 63.154 63.200 -0.394 0.000 0.972 10 S HN 0.490 nan 8.310 nan 0.000 0.486 11 I N 1.896 122.401 120.570 -0.109 0.000 3.074 11 I HA 0.719 4.890 4.170 0.002 0.000 0.310 11 I C -2.924 173.093 176.117 -0.167 0.000 1.153 11 I CA -3.050 58.156 61.300 -0.156 0.000 0.993 11 I CB 1.595 39.474 38.000 -0.201 0.000 1.237 11 I HN 0.333 nan 8.210 nan 0.000 0.443 12 P HA 0.225 nan 4.420 nan 0.000 0.274 12 P C -0.303 176.935 177.300 -0.103 0.000 1.237 12 P CA -0.169 62.876 63.100 -0.091 0.000 0.793 12 P CB 0.586 32.246 31.700 -0.067 0.000 0.977 13 D N 0.801 121.167 120.400 -0.057 0.000 2.133 13 D HA -0.195 4.446 4.640 0.002 0.000 0.195 13 D C 1.274 177.542 176.300 -0.054 0.000 0.997 13 D CA 1.663 55.640 54.000 -0.039 0.000 0.840 13 D CB -0.478 40.320 40.800 -0.003 0.000 0.947 13 D HN 0.556 nan 8.370 nan 0.000 0.452 14 D N 0.688 121.059 120.400 -0.048 0.000 2.144 14 D HA -0.149 4.493 4.640 0.002 0.000 0.200 14 D C 1.570 177.841 176.300 -0.049 0.000 0.978 14 D CA 0.947 54.923 54.000 -0.040 0.000 0.833 14 D CB -0.288 40.494 40.800 -0.030 0.000 0.961 14 D HN 0.019 nan 8.370 nan 0.000 0.470 15 K N 1.108 121.466 120.400 -0.069 0.000 2.097 15 K HA 0.111 4.432 4.320 0.002 0.000 0.205 15 K C 2.276 178.816 176.600 -0.101 0.000 1.050 15 K CA 1.222 57.472 56.287 -0.062 0.000 0.938 15 K CB -0.917 31.536 32.500 -0.078 0.000 0.718 15 K HN 0.293 nan 8.250 nan 0.000 0.442 16 A N 1.953 124.644 122.820 -0.215 0.000 1.908 16 A HA -0.199 4.123 4.320 0.002 0.000 0.218 16 A C 2.213 179.713 177.584 -0.140 0.000 1.181 16 A CA 1.364 53.207 52.037 -0.323 0.000 0.627 16 A CB -0.329 18.377 19.000 -0.490 0.000 0.818 16 A HN 0.224 nan 8.150 nan 0.000 0.445 17 Q N 0.078 119.833 119.800 -0.075 0.000 2.084 17 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 17 Q C 1.841 177.820 176.000 -0.036 0.000 0.978 17 Q CA 1.543 57.324 55.803 -0.037 0.000 0.844 17 Q CB -0.599 28.126 28.738 -0.021 0.000 0.898 17 Q HN 0.669 nan 8.270 nan 0.000 0.426 18 N N 0.008 118.695 118.700 -0.022 0.000 2.120 18 N HA -0.100 4.642 4.740 0.002 0.000 0.188 18 N C 1.793 177.284 175.510 -0.031 0.000 1.024 18 N CA 1.642 54.700 53.050 0.012 0.000 0.852 18 N CB -0.487 38.045 38.487 0.076 0.000 1.003 18 N HN 0.232 nan 8.380 nan 0.000 0.424 19 T N 1.830 116.338 114.554 -0.077 0.000 2.737 19 T HA 0.018 4.369 4.350 0.002 0.000 0.265 19 T C 2.132 176.721 174.700 -0.184 0.000 1.038 19 T CA 0.644 62.596 62.100 -0.247 0.000 1.144 19 T CB -0.238 68.500 68.868 -0.216 0.000 0.866 19 T HN 0.133 nan 8.240 nan 0.000 0.434 20 L N 0.858 122.017 121.223 -0.106 0.000 2.083 20 L HA -0.094 4.248 4.340 0.002 0.000 0.209 20 L C 2.893 179.722 176.870 -0.068 0.000 1.083 20 L CA 1.002 55.799 54.840 -0.072 0.000 0.752 20 L CB -0.682 41.358 42.059 -0.031 0.000 0.899 20 L HN 0.286 nan 8.230 nan 0.000 0.433 21 S N 0.020 115.685 115.700 -0.059 0.000 2.365 21 S HA -0.247 4.225 4.470 0.002 0.000 0.225 21 S C 1.845 176.412 174.600 -0.055 0.000 1.039 21 S CA 1.790 59.963 58.200 -0.046 0.000 1.033 21 S CB -0.132 63.050 63.200 -0.031 0.000 0.887 21 S HN 0.466 nan 8.310 nan 0.000 0.447 22 E N 0.193 120.344 120.200 -0.082 0.000 2.106 22 E HA -0.059 4.293 4.350 0.002 0.000 0.192 22 E C 2.085 178.630 176.600 -0.093 0.000 0.984 22 E CA 1.281 57.627 56.400 -0.090 0.000 0.806 22 E CB -0.217 29.401 29.700 -0.138 0.000 0.750 22 E HN 0.590 nan 8.360 nan 0.000 0.458 23 I N 1.201 121.705 120.570 -0.110 0.000 2.252 23 I HA -0.244 3.927 4.170 0.002 0.000 0.245 23 I C 2.226 178.305 176.117 -0.063 0.000 1.102 23 I CA 1.169 62.413 61.300 -0.092 0.000 1.385 23 I CB -0.269 37.667 38.000 -0.107 0.000 1.064 23 I HN 0.082 nan 8.210 nan 0.000 0.414 24 E N 0.907 121.074 120.200 -0.055 0.000 2.085 24 E HA -0.253 4.099 4.350 0.002 0.000 0.194 24 E C 1.741 178.323 176.600 -0.029 0.000 0.994 24 E CA 1.528 57.906 56.400 -0.038 0.000 0.801 24 E CB -0.072 29.607 29.700 -0.035 0.000 0.743 24 E HN 0.431 nan 8.360 nan 0.000 0.453 25 D N 0.175 120.556 120.400 -0.032 0.000 2.123 25 D HA -0.156 4.485 4.640 0.002 0.000 0.196 25 D C 1.826 178.114 176.300 -0.019 0.000 0.992 25 D CA 1.371 55.356 54.000 -0.024 0.000 0.833 25 D CB -0.266 40.519 40.800 -0.024 0.000 0.954 25 D HN 0.193 nan 8.370 nan 0.000 0.455 26 A N 0.501 123.306 122.820 -0.025 0.000 1.898 26 A HA -0.095 4.226 4.320 0.002 0.000 0.216 26 A C 2.381 179.963 177.584 -0.003 0.000 1.181 26 A CA 0.714 52.741 52.037 -0.016 0.000 0.620 26 A CB -0.626 18.359 19.000 -0.025 0.000 0.819 26 A HN 0.186 nan 8.150 nan 0.000 0.442 27 I N -0.724 119.844 120.570 -0.005 0.000 2.163 27 I HA -0.243 3.929 4.170 0.002 0.000 0.243 27 I C 2.861 178.986 176.117 0.013 0.000 1.085 27 I CA 1.627 62.935 61.300 0.013 0.000 1.347 27 I CB -0.313 37.691 38.000 0.007 0.000 1.044 27 I HN 0.415 nan 8.210 nan 0.000 0.408 28 S N 0.943 116.645 115.700 0.002 0.000 2.356 28 S HA -0.171 4.300 4.470 0.002 0.000 0.223 28 S C 1.896 176.497 174.600 0.002 0.000 1.032 28 S CA 1.656 59.857 58.200 0.002 0.000 1.005 28 S CB -0.267 62.929 63.200 -0.006 0.000 0.867 28 S HN 0.391 nan 8.310 nan 0.000 0.449 29 N N 1.390 120.089 118.700 -0.001 0.000 2.084 29 N HA -0.003 4.738 4.740 0.002 0.000 0.190 29 N C 1.770 177.280 175.510 0.001 0.000 1.030 29 N CA 1.569 54.618 53.050 -0.001 0.000 0.849 29 N CB -0.521 37.964 38.487 -0.003 0.000 1.012 29 N HN 0.478 nan 8.380 nan 0.000 0.423 30 I N 0.036 120.609 120.570 0.005 0.000 2.500 30 I HA -0.127 4.045 4.170 0.002 0.000 0.252 30 I C 1.090 177.210 176.117 0.005 0.000 1.142 30 I CA 0.515 61.819 61.300 0.006 0.000 1.451 30 I CB 0.077 38.085 38.000 0.014 0.000 1.093 30 I HN -0.006 nan 8.210 nan 0.000 0.430 31 L N 0.488 121.717 121.223 0.010 0.000 2.591 31 L HA 0.247 4.589 4.340 0.002 0.000 0.228 31 L C 1.450 178.323 176.870 0.004 0.000 1.133 31 L CA 0.397 55.242 54.840 0.008 0.000 0.880 31 L CB -1.140 40.930 42.059 0.019 0.000 1.033 31 L HN 0.337 nan 8.230 nan 0.000 0.450 32 G N 0.983 109.785 108.800 0.003 0.000 2.338 32 G HA2 -0.312 3.649 3.960 0.002 0.000 0.296 32 G HA3 -0.312 3.649 3.960 0.002 0.000 0.296 32 G C 0.179 175.081 174.900 0.004 0.000 1.040 32 G CA 0.934 46.034 45.100 0.001 0.000 1.004 32 G HN 0.540 nan 8.290 nan 0.000 0.509 33 K N -2.013 118.390 120.400 0.006 0.000 2.607 33 K HA 0.744 5.066 4.320 0.002 0.000 0.287 33 K C -3.309 173.296 176.600 0.009 0.000 0.996 33 K CA -2.085 54.208 56.287 0.010 0.000 0.876 33 K CB 0.975 33.485 32.500 0.017 0.000 1.496 33 K HN -0.023 nan 8.250 nan 0.000 0.415 34 P HA 0.077 nan 4.420 nan 0.000 0.274 34 P C -0.162 177.141 177.300 0.005 0.000 1.246 34 P CA -0.855 62.243 63.100 -0.003 0.000 0.795 34 P CB 0.592 32.282 31.700 -0.015 0.000 1.006 35 V N -2.869 117.037 119.914 -0.013 0.000 2.843 35 V HA 0.519 4.641 4.120 0.002 0.000 0.366 35 V C 1.317 177.382 176.094 -0.049 0.000 1.283 35 V CA 0.271 62.567 62.300 -0.007 0.000 1.303 35 V CB -0.555 31.264 31.823 -0.007 0.000 1.418 35 V HN 0.519 nan 8.190 nan 0.000 0.598 36 A N 0.345 123.102 122.820 -0.104 0.000 1.978 36 A HA -0.094 4.227 4.320 0.002 0.000 0.220 36 A C 1.626 178.937 177.584 -0.456 0.000 1.170 36 A CA 2.042 53.896 52.037 -0.305 0.000 0.636 36 A CB -0.613 18.121 19.000 -0.443 0.000 0.810 36 A HN 0.754 nan 8.150 nan 0.000 0.448 37 Y N -1.378 118.919 120.300 -0.004 0.000 2.507 37 Y HA 0.421 4.973 4.550 0.002 0.000 0.254 37 Y C 0.641 176.539 175.900 -0.002 0.000 1.171 37 Y CA -0.835 57.264 58.100 -0.002 0.000 1.238 37 Y CB 0.089 38.547 38.460 -0.003 0.000 1.148 37 Y HN 0.202 nan 8.280 nan 0.000 0.525 38 I N 1.711 122.328 120.570 0.077 0.000 2.556 38 I HA 0.051 4.223 4.170 0.002 0.000 0.284 38 I C -0.239 175.896 176.117 0.030 0.000 1.114 38 I CA 0.114 61.444 61.300 0.049 0.000 1.418 38 I CB 0.562 38.575 38.000 0.021 0.000 1.394 38 I HN 0.090 nan 8.210 nan 0.000 0.552 39 M N 6.883 126.500 119.600 0.029 0.000 2.318 39 M HA 0.303 4.784 4.480 0.002 0.000 0.347 39 M C -0.189 176.109 176.300 -0.003 0.000 1.175 39 M CA -0.279 55.031 55.300 0.016 0.000 1.075 39 M CB 1.761 34.374 32.600 0.020 0.000 1.614 39 M HN 0.652 nan 8.290 nan 0.000 0.456 40 S N 2.211 117.908 115.700 -0.005 0.000 2.627 40 S HA 0.837 5.309 4.470 0.002 0.000 0.283 40 S C -1.237 173.364 174.600 0.001 0.000 1.127 40 S CA -0.870 57.321 58.200 -0.016 0.000 0.863 40 S CB 2.388 65.573 63.200 -0.024 0.000 1.121 40 S HN 0.746 nan 8.310 nan 0.000 0.479 41 N N -0.561 118.142 118.700 0.004 0.000 2.636 41 N HA 0.343 5.084 4.740 0.002 0.000 0.261 41 N C -2.436 173.118 175.510 0.073 0.000 1.195 41 N CA -0.506 52.564 53.050 0.034 0.000 0.902 41 N CB 1.525 40.017 38.487 0.009 0.000 1.627 41 N HN 0.802 nan 8.380 nan 0.000 0.491 42 Y N 1.903 122.196 120.300 -0.012 0.000 2.478 42 Y HA 0.467 5.018 4.550 0.002 0.000 0.329 42 Y C -1.100 174.826 175.900 0.043 0.000 0.967 42 Y CA -0.785 57.319 58.100 0.005 0.000 1.255 42 Y CB 0.718 39.182 38.460 0.005 0.000 1.103 42 Y HN 0.426 nan 8.280 nan 0.000 0.497 43 D N 5.637 125.812 120.400 -0.375 0.000 2.454 43 D HA 0.079 4.720 4.640 0.002 0.000 0.225 43 D C -1.435 174.637 176.300 -0.380 0.000 1.081 43 D CA -0.315 53.501 54.000 -0.308 0.000 0.864 43 D CB 0.043 40.767 40.800 -0.127 0.000 1.040 43 D HN 0.553 nan 8.370 nan 0.000 0.517 44 Y N 3.682 123.633 120.300 -0.582 0.000 2.480 44 Y HA 0.284 4.835 4.550 0.002 0.000 0.341 44 Y C -0.641 175.166 175.900 -0.154 0.000 1.031 44 Y CA 0.007 57.866 58.100 -0.403 0.000 1.295 44 Y CB 0.576 38.864 38.460 -0.287 0.000 1.162 44 Y HN 0.223 nan 8.280 nan 0.000 0.523 45 Q N 6.841 126.327 119.800 -0.524 0.000 2.558 45 Q HA 0.108 4.450 4.340 0.002 0.000 0.252 45 Q C 0.709 176.417 176.000 -0.486 0.000 1.015 45 Q CA -0.362 55.196 55.803 -0.407 0.000 0.720 45 Q CB 1.654 30.301 28.738 -0.153 0.000 1.215 45 Q HN 0.900 nan 8.270 nan 0.000 0.500 46 K N 1.893 121.867 120.400 -0.710 0.000 2.209 46 K HA -0.055 4.267 4.320 0.002 0.000 0.204 46 K C 0.793 177.292 176.600 -0.169 0.000 1.048 46 K CA 1.271 57.262 56.287 -0.494 0.000 0.940 46 K CB 0.416 32.717 32.500 -0.331 0.000 0.729 46 K HN 0.248 nan 8.250 nan 0.000 0.451 47 N N 0.913 119.530 118.700 -0.138 0.000 2.268 47 N HA -0.011 4.731 4.740 0.002 0.000 0.204 47 N C -0.467 175.017 175.510 -0.042 0.000 1.124 47 N CA -0.106 52.904 53.050 -0.065 0.000 0.838 47 N CB 0.180 38.632 38.487 -0.059 0.000 0.994 47 N HN 0.116 nan 8.380 nan 0.000 0.489 48 L N 1.914 123.117 121.223 -0.033 0.000 2.499 48 L HA 0.051 4.393 4.340 0.002 0.000 0.273 48 L C 0.135 177.016 176.870 0.019 0.000 1.195 48 L CA 0.524 55.377 54.840 0.021 0.000 0.882 48 L CB 0.187 42.311 42.059 0.108 0.000 1.133 48 L HN -0.021 nan 8.230 nan 0.000 0.483 49 R N 4.522 125.000 120.500 -0.037 0.000 2.803 49 R HA 0.627 4.969 4.340 0.002 0.000 0.276 49 R C -1.525 174.656 176.300 -0.198 0.000 0.978 49 R CA -0.695 55.349 56.100 -0.094 0.000 0.939 49 R CB 1.982 32.227 30.300 -0.093 0.000 1.179 49 R HN 0.545 nan 8.270 nan 0.000 0.472 50 F N 0.505 120.155 119.950 -0.501 0.000 2.574 50 F HA 0.239 4.767 4.527 0.002 0.000 0.313 50 F C 0.199 175.782 175.800 -0.361 0.000 1.130 50 F CA -0.707 56.905 58.000 -0.647 0.000 0.936 50 F CB 2.109 40.289 39.000 -1.366 0.000 1.219 50 F HN 0.630 nan 8.300 nan 0.000 0.445 51 S N 3.952 119.041 115.700 -1.019 0.000 3.533 51 S HA -0.131 4.340 4.470 0.002 0.000 0.347 51 S C 1.049 175.416 174.600 -0.389 0.000 1.101 51 S CA 1.810 59.549 58.200 -0.769 0.000 1.009 51 S CB -1.726 60.923 63.200 -0.918 0.000 0.916 51 S HN 2.622 nan 8.310 nan 0.000 0.496 52 G N -0.960 107.667 108.800 -0.288 0.000 2.159 52 G HA2 -0.212 3.749 3.960 0.002 0.000 0.256 52 G HA3 -0.212 3.749 3.960 0.002 0.000 0.256 52 G C -0.016 174.805 174.900 -0.133 0.000 0.977 52 G CA 0.716 45.708 45.100 -0.180 0.000 0.652 52 G HN 1.919 nan 8.290 nan 0.000 0.531 53 S N -0.850 114.767 115.700 -0.138 0.000 2.538 53 S HA 0.615 5.086 4.470 0.002 0.000 0.288 53 S C 0.324 174.898 174.600 -0.042 0.000 1.108 53 S CA 0.103 58.258 58.200 -0.073 0.000 0.971 53 S CB 1.598 64.765 63.200 -0.055 0.000 1.041 53 S HN 0.394 nan 8.310 nan 0.000 0.483 54 N N 2.745 121.439 118.700 -0.010 0.000 2.276 54 N HA 0.105 4.847 4.740 0.002 0.000 0.212 54 N C 0.271 175.818 175.510 0.062 0.000 1.127 54 N CA -0.216 52.846 53.050 0.020 0.000 0.834 54 N CB 0.176 38.669 38.487 0.009 0.000 1.014 54 N HN 0.815 nan 8.380 nan 0.000 0.491 55 E N -0.494 119.748 120.200 0.070 0.000 2.422 55 E HA 0.137 4.488 4.350 0.002 0.000 0.260 55 E C 0.276 176.970 176.600 0.157 0.000 1.108 55 E CA -0.306 56.154 56.400 0.099 0.000 0.943 55 E CB 0.339 30.095 29.700 0.092 0.000 0.961 55 E HN 0.299 nan 8.360 nan 0.000 0.443 56 G N 1.832 110.725 108.800 0.155 0.000 2.187 56 G HA2 0.040 4.001 3.960 0.002 0.000 0.239 56 G HA3 0.040 4.001 3.960 0.002 0.000 0.239 56 G C -1.189 173.871 174.900 0.268 0.000 1.200 56 G CA 0.466 45.677 45.100 0.184 0.000 0.888 56 G HN 0.471 nan 8.290 nan 0.000 0.482 57 Y N 1.191 121.550 120.300 0.098 0.000 2.521 57 Y HA 0.482 5.033 4.550 0.002 0.000 0.332 57 Y C -0.922 175.027 175.900 0.082 0.000 1.121 57 Y CA -1.530 56.619 58.100 0.082 0.000 1.037 57 Y CB 1.189 39.706 38.460 0.095 0.000 1.330 57 Y HN 0.670 nan 8.280 nan 0.000 0.452 58 C N 6.250 125.105 119.300 -0.740 0.000 2.396 58 C HA 0.600 5.062 4.460 0.002 0.000 0.321 58 C C -1.233 173.316 174.990 -0.735 0.000 1.233 58 C CA -0.832 57.870 59.018 -0.528 0.000 1.440 58 C CB 0.298 27.901 27.740 -0.229 0.000 2.110 58 C HN 0.663 nan 8.230 nan 0.000 0.473 59 F N 3.890 123.495 119.950 -0.575 0.000 2.426 59 F HA 0.726 5.254 4.527 0.002 0.000 0.348 59 F C -0.627 175.067 175.800 -0.176 0.000 1.124 59 F CA -1.062 56.765 58.000 -0.287 0.000 1.008 59 F CB 1.038 40.027 39.000 -0.018 0.000 1.139 59 F HN 0.367 nan 8.300 nan 0.000 0.452 60 V N 7.484 127.134 119.914 -0.440 0.000 2.370 60 V HA 0.488 4.609 4.120 0.002 0.000 0.283 60 V C -0.262 175.326 176.094 -0.843 0.000 1.023 60 V CA -0.764 61.188 62.300 -0.579 0.000 0.857 60 V CB 1.346 32.942 31.823 -0.378 0.000 0.985 60 V HN 0.737 nan 8.190 nan 0.000 0.443 61 R N 4.564 124.545 120.500 -0.865 0.000 2.343 61 R HA 0.684 5.025 4.340 0.002 0.000 0.320 61 R C -1.612 174.432 176.300 -0.426 0.000 0.956 61 R CA -0.666 55.022 56.100 -0.687 0.000 0.836 61 R CB 1.102 31.018 30.300 -0.641 0.000 1.151 61 R HN 0.649 nan 8.270 nan 0.000 0.450 62 L N 3.661 124.636 121.223 -0.413 0.000 2.280 62 L HA 0.423 4.764 4.340 0.002 0.000 0.287 62 L C -0.347 176.450 176.870 -0.121 0.000 1.023 62 L CA -0.224 54.450 54.840 -0.277 0.000 0.819 62 L CB 2.118 43.945 42.059 -0.385 0.000 1.212 62 L HN 0.588 nan 8.230 nan 0.000 0.420 63 T N 1.085 115.602 114.554 -0.062 0.000 2.792 63 T HA 0.332 4.684 4.350 0.002 0.000 0.280 63 T C 0.246 174.958 174.700 0.019 0.000 0.990 63 T CA -0.631 61.465 62.100 -0.007 0.000 0.960 63 T CB 1.283 70.145 68.868 -0.011 0.000 0.939 63 T HN 0.569 nan 8.240 nan 0.000 0.439 64 S N 2.166 117.892 115.700 0.044 0.000 3.706 64 S HA -0.114 4.358 4.470 0.002 0.000 0.363 64 S C 0.295 174.922 174.600 0.044 0.000 0.999 64 S CA -0.054 58.171 58.200 0.041 0.000 1.143 64 S CB -1.401 61.816 63.200 0.028 0.000 0.902 64 S HN 0.613 nan 8.310 nan 0.000 0.476 65 I N 1.313 121.922 120.570 0.066 0.000 2.428 65 I HA 0.418 4.589 4.170 0.002 0.000 0.289 65 I C 1.348 177.496 176.117 0.052 0.000 1.019 65 I CA -0.108 61.232 61.300 0.065 0.000 1.351 65 I CB 0.276 38.331 38.000 0.092 0.000 1.412 65 I HN 0.378 nan 8.210 nan 0.000 0.513 66 G N 2.961 111.783 108.800 0.037 0.000 2.432 66 G HA2 0.444 4.405 3.960 0.002 0.000 0.257 66 G HA3 0.444 4.405 3.960 0.002 0.000 0.257 66 G C 0.795 175.705 174.900 0.017 0.000 1.238 66 G CA 0.274 45.388 45.100 0.022 0.000 0.838 66 G HN 1.175 nan 8.290 nan 0.000 0.547 67 G N 0.888 109.689 108.800 0.002 0.000 2.179 67 G HA2 -0.245 3.716 3.960 0.002 0.000 0.220 67 G HA3 -0.245 3.716 3.960 0.002 0.000 0.220 67 G C 0.408 175.290 174.900 -0.030 0.000 0.990 67 G CA 0.015 45.109 45.100 -0.009 0.000 0.646 67 G HN 0.771 nan 8.290 nan 0.000 0.517 68 I N 3.286 123.836 120.570 -0.034 0.000 2.671 68 I HA 0.250 4.421 4.170 0.002 0.000 0.285 68 I C 0.706 176.750 176.117 -0.121 0.000 1.148 68 I CA 0.326 61.569 61.300 -0.096 0.000 1.386 68 I CB -0.149 37.807 38.000 -0.073 0.000 1.406 68 I HN 0.510 nan 8.210 nan 0.000 0.540 69 N N 4.953 123.563 118.700 -0.149 0.000 2.610 69 N HA 0.364 5.105 4.740 0.002 0.000 0.264 69 N C 0.299 175.723 175.510 -0.144 0.000 1.348 69 N CA -0.998 51.977 53.050 -0.126 0.000 0.819 69 N CB 1.150 39.591 38.487 -0.077 0.000 1.521 69 N HN 0.307 nan 8.380 nan 0.000 0.497 70 R N -0.038 120.396 120.500 -0.109 0.000 2.139 70 R HA -0.064 4.278 4.340 0.002 0.000 0.243 70 R C 1.448 177.691 176.300 -0.095 0.000 1.145 70 R CA 1.530 57.568 56.100 -0.104 0.000 0.976 70 R CB -0.420 29.840 30.300 -0.066 0.000 0.866 70 R HN 0.441 nan 8.270 nan 0.000 0.449 71 S N 0.423 116.076 115.700 -0.077 0.000 2.603 71 S HA 0.027 4.498 4.470 0.002 0.000 0.220 71 S C 1.069 175.632 174.600 -0.062 0.000 0.967 71 S CA 0.672 58.837 58.200 -0.059 0.000 0.920 71 S CB -0.161 63.014 63.200 -0.042 0.000 0.773 71 S HN 0.602 nan 8.310 nan 0.000 0.529 72 N N -1.158 117.489 118.700 -0.090 0.000 2.266 72 N HA 0.112 4.854 4.740 0.002 0.000 0.217 72 N C 0.637 176.086 175.510 -0.101 0.000 1.211 72 N CA -0.171 52.834 53.050 -0.074 0.000 0.881 72 N CB -0.098 38.355 38.487 -0.057 0.000 1.153 72 N HN 0.027 nan 8.380 nan 0.000 0.489 73 N N 1.713 120.286 118.700 -0.212 0.000 2.188 73 N HA -0.087 4.655 4.740 0.002 0.000 0.184 73 N C 1.699 177.129 175.510 -0.134 0.000 1.018 73 N CA 0.995 53.809 53.050 -0.393 0.000 0.858 73 N CB -0.287 37.691 38.487 -0.849 0.000 0.989 73 N HN 0.203 nan 8.380 nan 0.000 0.426 74 S N 0.377 116.026 115.700 -0.084 0.000 2.368 74 S HA 0.034 4.505 4.470 0.002 0.000 0.224 74 S C 1.751 176.365 174.600 0.023 0.000 1.029 74 S CA 0.451 58.649 58.200 -0.004 0.000 0.988 74 S CB -0.077 63.114 63.200 -0.015 0.000 0.838 74 S HN 0.066 nan 8.310 nan 0.000 0.462 75 L N 1.400 122.626 121.223 0.006 0.000 2.083 75 L HA -0.020 4.321 4.340 0.002 0.000 0.209 75 L C 2.340 179.232 176.870 0.036 0.000 1.083 75 L CA 1.301 56.150 54.840 0.016 0.000 0.752 75 L CB -1.655 40.406 42.059 0.004 0.000 0.899 75 L HN 0.397 nan 8.230 nan 0.000 0.433 76 L N 0.292 121.552 121.223 0.062 0.000 2.044 76 L HA -0.033 4.308 4.340 0.002 0.000 0.205 76 L C 2.591 179.528 176.870 0.112 0.000 1.075 76 L CA 1.939 56.839 54.840 0.100 0.000 0.747 76 L CB -0.890 41.274 42.059 0.174 0.000 0.903 76 L HN 0.142 nan 8.230 nan 0.000 0.435 77 A N -0.652 122.274 122.820 0.177 0.000 1.948 77 A HA -0.299 4.022 4.320 0.002 0.000 0.220 77 A C 2.135 179.742 177.584 0.039 0.000 1.177 77 A CA 2.025 54.126 52.037 0.106 0.000 0.636 77 A CB -1.029 18.065 19.000 0.157 0.000 0.815 77 A HN 0.613 nan 8.150 nan 0.000 0.449 78 D N -0.377 120.047 120.400 0.041 0.000 2.084 78 D HA -0.179 4.463 4.640 0.002 0.000 0.194 78 D C 1.938 178.245 176.300 0.011 0.000 0.990 78 D CA 1.717 55.731 54.000 0.024 0.000 0.826 78 D CB -0.159 40.655 40.800 0.023 0.000 0.971 78 D HN 0.287 nan 8.370 nan 0.000 0.453 79 K N 0.499 120.905 120.400 0.010 0.000 2.057 79 K HA -0.040 4.281 4.320 0.002 0.000 0.207 79 K C 2.306 178.894 176.600 -0.021 0.000 1.049 79 K CA 1.019 57.305 56.287 -0.002 0.000 0.931 79 K CB -0.649 31.851 32.500 -0.000 0.000 0.714 79 K HN 0.260 nan 8.250 nan 0.000 0.440 80 I N 0.175 120.728 120.570 -0.029 0.000 2.179 80 I HA -0.287 3.884 4.170 0.002 0.000 0.242 80 I C 1.922 178.005 176.117 -0.057 0.000 1.088 80 I CA 1.632 62.894 61.300 -0.063 0.000 1.357 80 I CB -0.548 37.397 38.000 -0.092 0.000 1.051 80 I HN 0.199 nan 8.210 nan 0.000 0.409 81 T N 0.934 115.465 114.554 -0.037 0.000 2.665 81 T HA -0.189 4.162 4.350 0.002 0.000 0.268 81 T C 1.942 176.637 174.700 -0.009 0.000 1.035 81 T CA 1.244 63.330 62.100 -0.023 0.000 1.151 81 T CB -0.148 68.718 68.868 -0.004 0.000 0.862 81 T HN 0.180 nan 8.240 nan 0.000 0.438 82 K N 0.941 121.340 120.400 -0.002 0.000 2.057 82 K HA 0.062 4.383 4.320 0.002 0.000 0.207 82 K C 2.249 178.860 176.600 0.018 0.000 1.049 82 K CA 1.030 57.324 56.287 0.012 0.000 0.931 82 K CB -0.813 31.695 32.500 0.013 0.000 0.714 82 K HN 0.408 nan 8.250 nan 0.000 0.440 83 I N 1.064 121.625 120.570 -0.015 0.000 2.163 83 I HA -0.290 3.881 4.170 0.002 0.000 0.243 83 I C 2.289 178.386 176.117 -0.034 0.000 1.085 83 I CA 1.163 62.432 61.300 -0.051 0.000 1.347 83 I CB -0.302 37.602 38.000 -0.159 0.000 1.044 83 I HN 0.023 nan 8.210 nan 0.000 0.408 84 L N 0.175 121.372 121.223 -0.043 0.000 2.056 84 L HA -0.174 4.168 4.340 0.002 0.000 0.207 84 L C 2.796 179.687 176.870 0.034 0.000 1.078 84 L CA 1.596 56.427 54.840 -0.016 0.000 0.749 84 L CB -0.744 41.291 42.059 -0.040 0.000 0.901 84 L HN 0.363 nan 8.230 nan 0.000 0.433 85 S N -0.318 115.402 115.700 0.033 0.000 2.402 85 S HA -0.193 4.279 4.470 0.002 0.000 0.229 85 S C 1.745 176.379 174.600 0.057 0.000 1.021 85 S CA 1.402 59.628 58.200 0.042 0.000 0.974 85 S CB -0.525 62.696 63.200 0.035 0.000 0.800 85 S HN 0.437 nan 8.310 nan 0.000 0.484 86 N N 1.545 120.295 118.700 0.084 0.000 2.062 86 N HA -0.133 4.608 4.740 0.002 0.000 0.191 86 N C 1.853 177.417 175.510 0.089 0.000 1.042 86 N CA 2.027 55.135 53.050 0.097 0.000 0.845 86 N CB -0.584 38.000 38.487 0.161 0.000 1.024 86 N HN 0.638 nan 8.380 nan 0.000 0.424 87 H N -1.547 117.507 119.070 -0.027 0.000 2.448 87 H HA 0.088 4.645 4.556 0.002 0.000 0.292 87 H C 0.674 175.979 175.328 -0.038 0.000 1.035 87 H CA 0.791 56.815 56.048 -0.041 0.000 1.349 87 H CB 0.577 30.304 29.762 -0.058 0.000 1.425 87 H HN 0.193 nan 8.280 nan 0.000 0.539 88 L N -0.512 120.771 121.223 0.101 0.000 2.731 88 L HA 0.143 4.484 4.340 0.002 0.000 0.240 88 L C 1.065 177.964 176.870 0.049 0.000 1.120 88 L CA 0.318 55.193 54.840 0.058 0.000 0.913 88 L CB 0.518 42.612 42.059 0.060 0.000 1.213 88 L HN -0.057 nan 8.230 nan 0.000 0.515 89 S N -0.669 115.058 115.700 0.044 0.000 3.521 89 S HA -0.168 4.303 4.470 0.002 0.000 0.328 89 S C 0.437 175.068 174.600 0.051 0.000 1.165 89 S CA 0.787 59.012 58.200 0.041 0.000 0.941 89 S CB -1.560 61.659 63.200 0.032 0.000 0.951 89 S HN 0.239 nan 8.310 nan 0.000 0.539 90 V N 1.466 121.412 119.914 0.054 0.000 2.686 90 V HA 0.256 4.377 4.120 0.002 0.000 0.295 90 V C 0.695 176.825 176.094 0.060 0.000 1.055 90 V CA -0.133 62.204 62.300 0.061 0.000 1.050 90 V CB 0.991 32.842 31.823 0.046 0.000 0.984 90 V HN 0.367 nan 8.190 nan 0.000 0.482 91 K N 6.791 127.238 120.400 0.078 0.000 2.382 91 K HA 0.201 4.522 4.320 0.002 0.000 0.275 91 K C -1.769 174.876 176.600 0.075 0.000 1.009 91 K CA -1.080 55.253 56.287 0.077 0.000 0.970 91 K CB 0.651 33.207 32.500 0.093 0.000 0.934 91 K HN 0.482 nan 8.250 nan 0.000 0.479 92 P HA -0.238 nan 4.420 nan 0.000 0.216 92 P C 0.800 178.151 177.300 0.085 0.000 1.153 92 P CA 1.482 64.618 63.100 0.060 0.000 0.858 92 P CB 0.108 31.840 31.700 0.054 0.000 0.789 93 R N -0.961 119.605 120.500 0.111 0.000 2.285 93 R HA 0.019 4.360 4.340 0.002 0.000 0.213 93 R C 1.090 177.519 176.300 0.215 0.000 1.068 93 R CA 0.896 57.089 56.100 0.155 0.000 1.004 93 R CB -0.402 29.988 30.300 0.150 0.000 0.873 93 R HN 0.068 nan 8.270 nan 0.000 0.467 94 R N 1.371 121.987 120.500 0.194 0.000 2.609 94 R HA 0.282 4.624 4.340 0.002 0.000 0.326 94 R C -0.823 175.521 176.300 0.074 0.000 1.090 94 R CA -0.127 56.144 56.100 0.285 0.000 1.072 94 R CB 1.172 31.659 30.300 0.312 0.000 1.330 94 R HN 0.001 nan 8.270 nan 0.000 0.572 95 V N 1.199 121.119 119.914 0.010 0.000 2.495 95 V HA 0.332 4.454 4.120 0.002 0.000 0.298 95 V C -1.077 175.015 176.094 -0.004 0.000 1.031 95 V CA -0.994 61.244 62.300 -0.103 0.000 0.871 95 V CB 1.954 33.744 31.823 -0.055 0.000 0.988 95 V HN 0.148 nan 8.190 nan 0.000 0.432 96 Y N 5.523 125.697 120.300 -0.211 0.000 2.406 96 Y HA 0.740 5.292 4.550 0.002 0.000 0.340 96 Y C -0.822 175.090 175.900 0.020 0.000 0.975 96 Y CA -1.100 56.963 58.100 -0.061 0.000 1.056 96 Y CB 1.696 40.109 38.460 -0.079 0.000 1.210 96 Y HN 0.555 nan 8.280 nan 0.000 0.448 97 I N 5.818 126.094 120.570 -0.490 0.000 2.447 97 I HA 0.353 4.525 4.170 0.002 0.000 0.287 97 I C -0.957 174.817 176.117 -0.571 0.000 1.023 97 I CA -0.651 60.373 61.300 -0.460 0.000 1.083 97 I CB 1.988 39.799 38.000 -0.315 0.000 1.245 97 I HN 0.609 nan 8.210 nan 0.000 0.434 98 E N 6.074 125.964 120.200 -0.516 0.000 2.199 98 E HA 0.549 4.901 4.350 0.002 0.000 0.269 98 E C -1.689 174.679 176.600 -0.386 0.000 0.899 98 E CA -0.620 55.609 56.400 -0.285 0.000 0.772 98 E CB 1.561 31.275 29.700 0.024 0.000 1.155 98 E HN 0.347 nan 8.360 nan 0.000 0.408 99 F N 3.408 123.312 119.950 -0.076 0.000 2.426 99 F HA 0.501 5.030 4.527 0.002 0.000 0.348 99 F C 0.450 176.242 175.800 -0.012 0.000 1.124 99 F CA -0.895 57.075 58.000 -0.050 0.000 1.008 99 F CB 1.264 40.237 39.000 -0.045 0.000 1.139 99 F HN 0.147 nan 8.300 nan 0.000 0.452 100 R N 1.617 122.201 120.500 0.140 0.000 2.670 100 R HA 0.316 4.658 4.340 0.002 0.000 0.289 100 R C -1.374 174.980 176.300 0.089 0.000 0.965 100 R CA -0.868 55.294 56.100 0.103 0.000 0.899 100 R CB 2.360 32.702 30.300 0.071 0.000 1.173 100 R HN 0.531 nan 8.270 nan 0.000 0.456 101 D N 1.141 121.586 120.400 0.075 0.000 2.193 101 D HA 0.386 5.027 4.640 0.002 0.000 0.244 101 D C -0.628 175.701 176.300 0.049 0.000 1.064 101 D CA -0.108 53.926 54.000 0.058 0.000 0.845 101 D CB 1.376 42.205 40.800 0.048 0.000 1.148 101 D HN 0.347 nan 8.370 nan 0.000 0.464 108 A N 2.325 125.078 122.820 -0.112 0.000 2.498 108 A HA 0.954 5.276 4.320 0.002 0.000 0.298 108 A C -2.117 175.235 177.584 -0.386 0.000 1.075 108 A CA -0.698 51.283 52.037 -0.093 0.000 0.714 108 A CB 1.860 20.830 19.000 -0.050 0.000 1.299 108 A HN 0.486 nan 8.150 nan 0.000 0.407 109 F N 0.648 120.661 119.950 0.104 0.000 2.573 109 F HA 0.518 5.046 4.527 0.002 0.000 0.316 109 F C 0.615 176.475 175.800 0.100 0.000 1.148 109 F CA -0.320 57.752 58.000 0.121 0.000 0.940 109 F CB 2.509 41.670 39.000 0.268 0.000 1.214 109 F HN 0.531 nan 8.300 nan 0.000 0.448 110 S N 1.428 117.232 115.700 0.174 0.000 2.565 110 S HA 0.397 4.868 4.470 0.002 0.000 0.274 110 S C 1.280 175.957 174.600 0.130 0.000 1.309 110 S CA 0.035 58.311 58.200 0.125 0.000 1.043 110 S CB 1.241 64.475 63.200 0.057 0.000 0.939 110 S HN 0.907 nan 8.310 nan 0.000 0.504 111 G N 2.240 111.145 108.800 0.175 0.000 2.559 111 G HA2 -0.134 3.828 3.960 0.002 0.000 0.216 111 G HA3 -0.134 3.828 3.960 0.002 0.000 0.216 111 G C 1.518 176.482 174.900 0.106 0.000 1.126 111 G CA 0.723 45.967 45.100 0.240 0.000 0.778 111 G HN 0.970 nan 8.290 nan 0.000 0.543 112 S N 0.423 116.132 115.700 0.015 0.000 2.442 112 S HA 0.010 4.481 4.470 0.002 0.000 0.236 112 S C 2.143 176.664 174.600 -0.133 0.000 1.007 112 S CA 0.557 58.742 58.200 -0.026 0.000 0.965 112 S CB -0.295 62.899 63.200 -0.009 0.000 0.773 112 S HN 0.291 nan 8.310 nan 0.000 0.504 113 L N -0.905 120.105 121.223 -0.356 0.000 2.450 113 L HA 0.066 4.407 4.340 0.002 0.000 0.224 113 L C 1.459 177.977 176.870 -0.587 0.000 1.149 113 L CA 0.972 55.438 54.840 -0.623 0.000 0.816 113 L CB -0.339 41.081 42.059 -1.065 0.000 0.932 113 L HN 0.319 nan 8.230 nan 0.000 0.449 114 F N -2.160 117.815 119.950 0.042 0.000 2.729 114 F HA 0.272 4.800 4.527 0.002 0.000 0.304 114 F C 2.255 178.064 175.800 0.016 0.000 1.008 114 F CA -0.003 58.010 58.000 0.021 0.000 1.188 114 F CB -1.077 37.928 39.000 0.008 0.000 0.980 114 F HN -0.178 nan 8.300 nan 0.000 0.627 115 G N 0.453 109.361 108.800 0.179 0.000 2.657 115 G HA2 0.295 4.256 3.960 0.002 0.000 0.210 115 G HA3 0.295 4.256 3.960 0.002 0.000 0.210 115 G C 0.713 175.658 174.900 0.076 0.000 1.145 115 G CA 1.025 46.194 45.100 0.114 0.000 0.776 115 G HN 0.639 nan 8.290 nan 0.000 0.540 116 G N 0.000 108.844 108.800 0.074 0.000 5.446 116 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 116 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 116 G CA 0.000 nan 45.100 nan 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925