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 2mip_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 0.000 177.244 177.300 -0.093 0.000 1.155 1 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 1 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 2 Q N 0.578 120.189 119.800 -0.315 0.000 2.285 2 Q HA 0.658 4.998 4.340 0.001 0.000 0.269 2 Q C -1.910 173.833 176.000 -0.429 0.000 1.030 2 Q CA -0.518 55.169 55.803 -0.193 0.000 0.788 2 Q CB 1.478 30.172 28.738 -0.072 0.000 1.266 2 Q HN 0.313 nan 8.270 nan 0.000 0.438 3 F N 1.489 121.453 119.950 0.024 0.000 2.427 3 F HA 0.475 5.002 4.527 -0.000 0.000 0.348 3 F C 0.067 175.875 175.800 0.014 0.000 1.125 3 F CA -0.553 57.460 58.000 0.021 0.000 0.989 3 F CB 2.206 41.209 39.000 0.005 0.000 1.165 3 F HN 0.352 nan 8.300 nan 0.000 0.442 4 S N 3.102 118.890 115.700 0.147 0.000 2.617 4 S HA 0.482 4.953 4.470 0.001 0.000 0.283 4 S C 0.688 175.298 174.600 0.017 0.000 1.189 4 S CA -0.634 57.630 58.200 0.106 0.000 1.036 4 S CB 1.119 64.482 63.200 0.272 0.000 1.014 4 S HN 0.588 nan 8.310 nan 0.000 0.522 5 L N 1.288 122.356 121.223 -0.258 0.000 2.685 5 L HA 0.207 4.547 4.340 0.001 0.000 0.233 5 L C 0.820 177.557 176.870 -0.222 0.000 1.173 5 L CA 0.021 54.733 54.840 -0.213 0.000 0.961 5 L CB -0.352 41.599 42.059 -0.181 0.000 1.217 5 L HN 0.735 nan 8.230 nan 0.000 0.478 6 W N 1.152 122.473 121.300 0.034 0.000 2.338 6 W HA -0.176 4.484 4.660 0.000 0.000 0.304 6 W C 1.320 177.851 176.519 0.021 0.000 1.212 6 W CA 0.381 57.738 57.345 0.021 0.000 1.264 6 W CB -0.241 29.227 29.460 0.013 0.000 1.142 6 W HN 0.038 nan 8.180 nan 0.000 0.512 7 K N 0.585 121.125 120.400 0.232 0.000 2.139 7 K HA 0.405 4.726 4.320 0.001 0.000 0.243 7 K C -0.197 176.455 176.600 0.086 0.000 0.983 7 K CA -1.212 55.158 56.287 0.137 0.000 0.890 7 K CB 0.254 32.826 32.500 0.119 0.000 1.090 7 K HN -0.127 nan 8.250 nan 0.000 0.445 8 R N 1.269 121.801 120.500 0.053 0.000 2.570 8 R HA 0.107 4.447 4.340 0.001 0.000 0.277 8 R C -1.875 174.451 176.300 0.042 0.000 1.039 8 R CA -1.409 54.704 56.100 0.022 0.000 1.065 8 R CB -0.327 29.972 30.300 -0.002 0.000 0.964 8 R HN 0.506 nan 8.270 nan 0.000 0.428 9 P HA 0.021 nan 4.420 nan 0.000 0.258 9 P C -0.762 176.485 177.300 -0.087 0.000 1.563 9 P CA 0.248 63.339 63.100 -0.016 0.000 1.241 9 P CB 0.162 31.752 31.700 -0.183 0.000 1.811 10 V N 4.376 124.289 119.914 -0.001 0.000 2.495 10 V HA 0.490 4.611 4.120 0.001 0.000 0.298 10 V C 0.554 176.634 176.094 -0.024 0.000 1.031 10 V CA -0.675 61.592 62.300 -0.054 0.000 0.871 10 V CB 2.211 34.009 31.823 -0.042 0.000 0.988 10 V HN 0.325 nan 8.190 nan 0.000 0.432 11 V N 1.520 121.368 119.914 -0.110 0.000 3.130 11 V HA 0.732 4.852 4.120 0.001 0.000 0.310 11 V C -0.330 175.653 176.094 -0.185 0.000 1.158 11 V CA -0.686 61.564 62.300 -0.082 0.000 1.029 11 V CB 2.136 33.926 31.823 -0.054 0.000 1.057 11 V HN 0.665 nan 8.190 nan 0.000 0.436 12 T N 2.138 116.587 114.554 -0.175 0.000 2.799 12 T HA 0.806 5.156 4.350 0.001 0.000 0.286 12 T C 0.051 174.511 174.700 -0.401 0.000 0.973 12 T CA 0.298 62.218 62.100 -0.300 0.000 1.035 12 T CB 1.203 69.894 68.868 -0.295 0.000 0.932 12 T HN 1.367 nan 8.240 nan 0.000 0.469 13 A N 2.876 125.407 122.820 -0.482 0.000 2.354 13 A HA 0.798 5.118 4.320 0.001 0.000 0.321 13 A C -1.614 175.656 177.584 -0.524 0.000 1.125 13 A CA -0.779 51.032 52.037 -0.377 0.000 0.799 13 A CB 0.916 19.808 19.000 -0.180 0.000 1.293 13 A HN 0.805 nan 8.150 nan 0.000 0.452 14 Y N 0.588 120.929 120.300 0.068 0.000 2.356 14 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 14 Y C -0.196 175.749 175.900 0.075 0.000 0.958 14 Y CA -0.337 57.794 58.100 0.053 0.000 1.196 14 Y CB 1.267 39.750 38.460 0.038 0.000 1.137 14 Y HN 0.415 nan 8.280 nan 0.000 0.485 15 I N 4.223 124.892 120.570 0.165 0.000 2.328 15 I HA 0.192 4.362 4.170 0.001 0.000 0.287 15 I C -0.184 175.977 176.117 0.074 0.000 1.012 15 I CA -0.505 60.863 61.300 0.113 0.000 1.195 15 I CB 0.948 38.998 38.000 0.084 0.000 1.350 15 I HN 0.591 nan 8.210 nan 0.000 0.464 16 E N 5.337 125.574 120.200 0.062 0.000 2.228 16 E HA -0.269 4.081 4.350 0.001 0.000 0.213 16 E C 1.089 177.718 176.600 0.048 0.000 1.282 16 E CA 1.049 57.471 56.400 0.036 0.000 0.707 16 E CB -1.176 28.523 29.700 -0.001 0.000 1.150 16 E HN 1.181 nan 8.360 nan 0.000 0.362 17 G N -0.169 108.679 108.800 0.081 0.000 2.284 17 G HA2 -0.372 3.588 3.960 0.001 0.000 0.247 17 G HA3 -0.372 3.588 3.960 0.001 0.000 0.247 17 G C 0.193 175.168 174.900 0.126 0.000 1.012 17 G CA 0.624 45.766 45.100 0.069 0.000 0.618 17 G HN 0.502 nan 8.290 nan 0.000 0.521 18 Q N 1.102 120.983 119.800 0.134 0.000 2.278 18 Q HA 0.619 4.959 4.340 0.001 0.000 0.257 18 Q C -2.918 173.180 176.000 0.164 0.000 0.928 18 Q CA -2.323 53.561 55.803 0.134 0.000 0.932 18 Q CB 2.566 31.337 28.738 0.056 0.000 1.221 18 Q HN 0.289 nan 8.270 nan 0.000 0.434 19 P HA 0.204 nan 4.420 nan 0.000 0.278 19 P C -0.911 176.318 177.300 -0.119 0.000 1.238 19 P CA -0.360 62.702 63.100 -0.064 0.000 0.794 19 P CB 1.456 33.172 31.700 0.027 0.000 0.955 20 V N 1.722 121.498 119.914 -0.230 0.000 3.178 20 V HA 0.308 4.428 4.120 0.001 0.000 0.302 20 V C -1.208 174.741 176.094 -0.241 0.000 1.262 20 V CA -0.817 61.377 62.300 -0.176 0.000 1.030 20 V CB 2.519 34.269 31.823 -0.122 0.000 1.074 20 V HN 0.438 nan 8.190 nan 0.000 0.438 21 E N 3.075 123.159 120.200 -0.194 0.000 2.197 21 E HA 0.578 4.929 4.350 0.001 0.000 0.281 21 E C -0.976 175.473 176.600 -0.252 0.000 0.995 21 E CA -0.341 55.933 56.400 -0.211 0.000 0.808 21 E CB 2.137 31.754 29.700 -0.139 0.000 1.093 21 E HN 0.714 nan 8.360 nan 0.000 0.394 22 V N 0.186 119.893 119.914 -0.345 0.000 2.823 22 V HA 0.490 4.610 4.120 0.001 0.000 0.312 22 V C -0.614 175.295 176.094 -0.309 0.000 1.072 22 V CA -1.286 60.771 62.300 -0.405 0.000 0.937 22 V CB 1.713 33.021 31.823 -0.858 0.000 1.013 22 V HN 0.497 nan 8.190 nan 0.000 0.430 23 L N 4.660 125.752 121.223 -0.217 0.000 2.265 23 L HA 0.557 4.898 4.340 0.001 0.000 0.288 23 L C -0.298 176.481 176.870 -0.152 0.000 1.058 23 L CA -0.091 54.654 54.840 -0.159 0.000 0.809 23 L CB 0.628 42.626 42.059 -0.100 0.000 1.179 23 L HN 0.706 nan 8.230 nan 0.000 0.429 24 L N 5.014 126.126 121.223 -0.185 0.000 2.361 24 L HA 0.311 4.651 4.340 0.001 0.000 0.278 24 L C -0.254 176.554 176.870 -0.102 0.000 1.113 24 L CA 0.048 54.801 54.840 -0.145 0.000 0.849 24 L CB 0.219 42.116 42.059 -0.270 0.000 1.155 24 L HN 0.576 nan 8.230 nan 0.000 0.452 25 D N 1.740 122.114 120.400 -0.043 0.000 2.469 25 D HA 0.121 4.761 4.640 0.001 0.000 0.251 25 D C 1.089 177.371 176.300 -0.029 0.000 1.173 25 D CA -0.393 53.583 54.000 -0.039 0.000 0.882 25 D CB 1.715 42.502 40.800 -0.022 0.000 1.129 25 D HN 0.617 nan 8.370 nan 0.000 0.549 26 T N -0.034 114.497 114.554 -0.038 0.000 3.051 26 T HA 0.031 4.382 4.350 0.001 0.000 0.269 26 T C 1.447 176.133 174.700 -0.024 0.000 1.127 26 T CA 0.601 62.684 62.100 -0.029 0.000 1.107 26 T CB 0.106 68.955 68.868 -0.032 0.000 0.898 26 T HN 0.326 nan 8.240 nan 0.000 0.517 27 G N 0.294 109.079 108.800 -0.025 0.000 3.434 27 G HA2 0.590 4.551 3.960 0.001 0.000 0.258 27 G HA3 0.590 4.551 3.960 0.001 0.000 0.258 27 G C 0.187 175.075 174.900 -0.020 0.000 1.128 27 G CA -0.067 45.019 45.100 -0.024 0.000 0.792 27 G HN 0.773 nan 8.290 nan 0.000 0.539 28 A N -0.004 122.807 122.820 -0.015 0.000 2.318 28 A HA 0.603 4.923 4.320 0.001 0.000 0.324 28 A C 0.425 178.007 177.584 -0.005 0.000 1.170 28 A CA -0.483 51.549 52.037 -0.008 0.000 0.810 28 A CB 1.281 20.281 19.000 0.001 0.000 1.198 28 A HN 0.020 nan 8.150 nan 0.000 0.484 29 D N 0.598 120.997 120.400 -0.003 0.000 2.120 29 D HA -0.003 4.638 4.640 0.001 0.000 0.202 29 D C 0.103 176.402 176.300 -0.001 0.000 0.972 29 D CA 1.425 55.425 54.000 -0.001 0.000 0.837 29 D CB 0.227 41.030 40.800 0.006 0.000 0.989 29 D HN 0.672 nan 8.370 nan 0.000 0.469 30 D N -0.315 120.088 120.400 0.005 0.000 2.384 30 D HA 0.362 5.002 4.640 0.001 0.000 0.250 30 D C -0.450 175.859 176.300 0.015 0.000 1.029 30 D CA -0.330 53.674 54.000 0.007 0.000 0.990 30 D CB 1.767 42.578 40.800 0.019 0.000 1.175 30 D HN -0.194 nan 8.370 nan 0.000 0.532 31 S N 0.253 115.962 115.700 0.016 0.000 2.472 31 S HA 0.602 5.072 4.470 0.001 0.000 0.303 31 S C -0.169 174.476 174.600 0.075 0.000 1.099 31 S CA -0.723 57.511 58.200 0.057 0.000 1.077 31 S CB 1.230 64.435 63.200 0.009 0.000 1.031 31 S HN 0.451 nan 8.310 nan 0.000 0.487 32 I N 3.076 123.702 120.570 0.093 0.000 2.548 32 I HA 0.649 4.820 4.170 0.001 0.000 0.287 32 I C -1.115 175.041 176.117 0.065 0.000 1.103 32 I CA -0.822 60.520 61.300 0.070 0.000 1.049 32 I CB 1.228 39.254 38.000 0.043 0.000 1.232 32 I HN 0.495 nan 8.210 nan 0.000 0.429 33 V N 4.182 124.134 119.914 0.063 0.000 2.667 33 V HA 1.018 5.138 4.120 0.001 0.000 0.308 33 V C 0.095 176.196 176.094 0.012 0.000 1.048 33 V CA -0.139 62.183 62.300 0.035 0.000 0.928 33 V CB 1.147 32.999 31.823 0.049 0.000 1.004 33 V HN 0.931 nan 8.190 nan 0.000 0.444 34 A N 2.352 125.169 122.820 -0.005 0.000 2.322 34 A HA 0.872 5.193 4.320 0.001 0.000 0.327 34 A C 1.083 178.656 177.584 -0.018 0.000 1.134 34 A CA -0.240 51.791 52.037 -0.011 0.000 0.831 34 A CB 0.982 19.974 19.000 -0.012 0.000 1.288 34 A HN 2.746 nan 8.150 nan 0.000 0.472 35 G N -0.693 108.096 108.800 -0.018 0.000 2.153 35 G HA2 -0.171 3.789 3.960 0.001 0.000 0.252 35 G HA3 -0.171 3.789 3.960 0.001 0.000 0.252 35 G C 0.101 174.986 174.900 -0.024 0.000 0.994 35 G CA 0.776 45.864 45.100 -0.020 0.000 0.698 35 G HN 1.867 nan 8.290 nan 0.000 0.521 36 I N -3.953 116.598 120.570 -0.032 0.000 2.846 36 I HA 0.914 5.084 4.170 0.001 0.000 0.307 36 I C -0.687 175.394 176.117 -0.060 0.000 1.053 36 I CA -1.552 59.723 61.300 -0.042 0.000 1.050 36 I CB 2.225 40.197 38.000 -0.047 0.000 1.239 36 I HN -0.133 nan 8.210 nan 0.000 0.439 37 E N 3.329 123.492 120.200 -0.061 0.000 2.114 37 E HA 0.370 4.720 4.350 0.001 0.000 0.266 37 E C -0.517 176.011 176.600 -0.119 0.000 0.896 37 E CA -0.575 55.787 56.400 -0.063 0.000 0.750 37 E CB 1.626 31.313 29.700 -0.021 0.000 1.121 37 E HN 0.662 nan 8.360 nan 0.000 0.413 38 L N 2.863 123.941 121.223 -0.241 0.000 2.667 38 L HA 0.404 4.744 4.340 0.001 0.000 0.232 38 L C 0.936 177.685 176.870 -0.202 0.000 1.138 38 L CA 0.858 55.431 54.840 -0.446 0.000 0.921 38 L CB -0.237 41.091 42.059 -1.220 0.000 1.180 38 L HN 0.755 nan 8.230 nan 0.000 0.487 39 G N 0.604 109.438 108.800 0.057 0.000 2.428 39 G HA2 -0.238 3.722 3.960 0.001 0.000 0.202 39 G HA3 -0.238 3.722 3.960 0.001 0.000 0.202 39 G C -0.027 175.129 174.900 0.428 0.000 1.247 39 G CA -0.021 45.209 45.100 0.216 0.000 1.020 39 G HN 0.294 nan 8.290 nan 0.000 0.529 40 N N -0.367 118.552 118.700 0.365 0.000 2.194 40 N HA 0.129 4.869 4.740 0.001 0.000 0.231 40 N C 0.077 175.657 175.510 0.117 0.000 1.247 40 N CA 0.276 53.527 53.050 0.335 0.000 0.884 40 N CB 0.376 38.973 38.487 0.184 0.000 1.146 40 N HN 0.614 nan 8.380 nan 0.000 0.516 41 N N 0.862 119.675 118.700 0.189 0.000 2.949 41 N HA 0.123 4.863 4.740 0.001 0.000 0.243 41 N C -1.296 174.160 175.510 -0.089 0.000 1.113 41 N CA -0.570 52.481 53.050 0.001 0.000 0.980 41 N CB 0.268 38.779 38.487 0.041 0.000 1.256 41 N HN 0.281 nan 8.380 nan 0.000 0.508 42 Y N -0.501 119.603 120.300 -0.328 0.000 2.634 42 Y HA 0.618 5.169 4.550 0.001 0.000 0.340 42 Y C -0.711 175.013 175.900 -0.293 0.000 1.058 42 Y CA -1.364 56.378 58.100 -0.596 0.000 1.081 42 Y CB 0.979 38.765 38.460 -1.123 0.000 1.295 42 Y HN -0.027 nan 8.280 nan 0.000 0.487 43 S N 2.638 118.289 115.700 -0.081 0.000 2.482 43 S HA 0.667 5.137 4.470 0.001 0.000 0.303 43 S C -2.963 171.708 174.600 0.119 0.000 1.091 43 S CA -1.852 56.320 58.200 -0.047 0.000 1.057 43 S CB 1.079 64.248 63.200 -0.051 0.000 1.031 43 S HN 0.517 nan 8.310 nan 0.000 0.485 44 P HA 0.374 nan 4.420 nan 0.000 0.271 44 P C -1.008 176.326 177.300 0.057 0.000 1.218 44 P CA -0.332 62.845 63.100 0.128 0.000 0.780 44 P CB 0.422 32.184 31.700 0.103 0.000 0.901 45 K N 1.975 122.403 120.400 0.047 0.000 2.532 45 K HA 0.526 4.846 4.320 0.001 0.000 0.265 45 K C -0.823 175.804 176.600 0.044 0.000 0.948 45 K CA -0.713 55.596 56.287 0.036 0.000 0.842 45 K CB 2.372 34.893 32.500 0.035 0.000 1.392 45 K HN 0.373 nan 8.250 nan 0.000 0.436 46 I N 1.664 122.265 120.570 0.051 0.000 2.389 46 I HA 0.273 4.444 4.170 0.001 0.000 0.288 46 I C -0.758 175.443 176.117 0.139 0.000 0.999 46 I CA -0.864 60.486 61.300 0.083 0.000 1.129 46 I CB 1.819 39.841 38.000 0.037 0.000 1.288 46 I HN 0.090 nan 8.210 nan 0.000 0.444 47 V N 5.808 125.825 119.914 0.171 0.000 2.555 47 V HA 0.706 4.827 4.120 0.001 0.000 0.302 47 V C 0.382 176.591 176.094 0.192 0.000 1.038 47 V CA -0.444 61.950 62.300 0.158 0.000 0.887 47 V CB 1.856 33.723 31.823 0.073 0.000 0.991 47 V HN 0.808 nan 8.190 nan 0.000 0.434 48 G N 2.091 110.948 108.800 0.094 0.000 2.417 48 G HA2 0.778 4.738 3.960 0.001 0.000 0.334 48 G HA3 0.778 4.738 3.960 0.001 0.000 0.334 48 G C -0.221 174.466 174.900 -0.354 0.000 1.150 48 G CA 0.001 44.806 45.100 -0.491 0.000 0.923 48 G HN 1.106 nan 8.290 nan 0.000 0.485 49 G N -0.598 107.937 108.800 -0.443 0.000 2.911 49 G HA2 0.409 4.369 3.960 0.001 0.000 0.299 49 G HA3 0.409 4.369 3.960 0.001 0.000 0.299 49 G C 0.835 175.590 174.900 -0.241 0.000 1.283 49 G CA -0.558 44.395 45.100 -0.245 0.000 0.805 49 G HN 0.528 nan 8.290 nan 0.000 0.548 50 I N 0.436 120.917 120.570 -0.149 0.000 2.208 50 I HA -0.122 4.048 4.170 0.001 0.000 0.245 50 I C 2.459 178.507 176.117 -0.116 0.000 1.097 50 I CA 2.161 63.393 61.300 -0.114 0.000 1.363 50 I CB -0.152 37.802 38.000 -0.076 0.000 1.051 50 I HN 0.564 nan 8.210 nan 0.000 0.413 51 G N -0.770 107.959 108.800 -0.119 0.000 2.603 51 G HA2 0.346 4.307 3.960 0.001 0.000 0.214 51 G HA3 0.346 4.307 3.960 0.001 0.000 0.214 51 G C 0.664 175.491 174.900 -0.122 0.000 1.140 51 G CA 0.722 45.766 45.100 -0.094 0.000 0.800 51 G HN 0.611 nan 8.290 nan 0.000 0.533 52 G N -1.177 107.481 108.800 -0.237 0.000 2.491 52 G HA2 0.346 4.306 3.960 0.001 0.000 0.183 52 G HA3 0.346 4.306 3.960 0.001 0.000 0.183 52 G C -1.589 172.960 174.900 -0.585 0.000 1.221 52 G CA -0.976 43.942 45.100 -0.303 0.000 0.996 52 G HN 0.102 nan 8.290 nan 0.000 0.474 53 F N 0.687 120.636 119.950 -0.001 0.000 2.561 53 F HA 0.837 5.365 4.527 0.001 0.000 0.321 53 F C 0.526 176.325 175.800 -0.001 0.000 1.065 53 F CA -0.728 57.271 58.000 -0.001 0.000 0.934 53 F CB 2.219 41.219 39.000 -0.000 0.000 1.215 53 F HN 0.607 nan 8.300 nan 0.000 0.471 54 I N -0.755 119.922 120.570 0.179 0.000 2.802 54 I HA 0.562 4.733 4.170 0.001 0.000 0.298 54 I C -1.180 174.993 176.117 0.095 0.000 1.176 54 I CA -1.032 60.328 61.300 0.099 0.000 1.025 54 I CB 2.005 40.032 38.000 0.044 0.000 1.243 54 I HN 0.310 nan 8.210 nan 0.000 0.424 55 N N 2.947 121.684 118.700 0.062 0.000 2.529 55 N HA 0.483 5.223 4.740 0.001 0.000 0.278 55 N C -0.344 175.182 175.510 0.027 0.000 1.146 55 N CA 0.046 53.123 53.050 0.044 0.000 0.980 55 N CB 1.646 40.151 38.487 0.029 0.000 1.124 55 N HN 0.917 nan 8.380 nan 0.000 0.458 56 T N -1.853 112.713 114.554 0.020 0.000 2.865 56 T HA 0.507 4.857 4.350 0.001 0.000 0.294 56 T C -0.678 174.002 174.700 -0.033 0.000 1.119 56 T CA -0.979 61.122 62.100 0.001 0.000 1.007 56 T CB 1.887 70.769 68.868 0.024 0.000 1.225 56 T HN 0.217 nan 8.240 nan 0.000 0.515 57 K N 1.247 121.598 120.400 -0.081 0.000 2.394 57 K HA 0.384 4.704 4.320 0.001 0.000 0.260 57 K C -0.652 175.896 176.600 -0.086 0.000 0.967 57 K CA -0.552 55.609 56.287 -0.211 0.000 0.855 57 K CB 1.883 34.049 32.500 -0.557 0.000 1.101 57 K HN 0.713 nan 8.250 nan 0.000 0.433 58 E N 3.641 123.793 120.200 -0.079 0.000 2.174 58 E HA 0.173 4.523 4.350 0.001 0.000 0.282 58 E C -1.319 175.175 176.600 -0.176 0.000 0.992 58 E CA -0.623 55.756 56.400 -0.034 0.000 0.803 58 E CB 0.645 30.348 29.700 0.004 0.000 1.090 58 E HN 0.363 nan 8.360 nan 0.000 0.396 59 Y N 3.098 123.445 120.300 0.079 0.000 2.364 59 Y HA 0.336 4.887 4.550 0.002 0.000 0.340 59 Y C 0.048 175.970 175.900 0.036 0.000 0.975 59 Y CA -0.894 57.250 58.100 0.074 0.000 1.089 59 Y CB 1.514 40.013 38.460 0.065 0.000 1.192 59 Y HN 0.270 nan 8.280 nan 0.000 0.454 60 K N 2.256 122.744 120.400 0.146 0.000 2.123 60 K HA 0.334 4.655 4.320 0.001 0.000 0.259 60 K C -0.060 176.588 176.600 0.080 0.000 0.960 60 K CA -0.793 55.543 56.287 0.082 0.000 0.872 60 K CB 0.980 33.505 32.500 0.042 0.000 1.079 60 K HN 0.726 nan 8.250 nan 0.000 0.440 61 N N -0.803 117.925 118.700 0.046 0.000 2.850 61 N HA -0.157 4.583 4.740 0.001 0.000 0.249 61 N C -0.397 175.133 175.510 0.034 0.000 1.060 61 N CA 0.442 53.512 53.050 0.034 0.000 0.825 61 N CB -1.314 37.195 38.487 0.036 0.000 1.132 61 N HN 0.271 nan 8.380 nan 0.000 0.564 62 V N 1.231 121.168 119.914 0.038 0.000 2.694 62 V HA -0.061 4.059 4.120 0.001 0.000 0.306 62 V C 1.052 177.150 176.094 0.008 0.000 1.054 62 V CA 0.497 62.811 62.300 0.023 0.000 1.161 62 V CB 1.032 32.864 31.823 0.016 0.000 0.916 62 V HN 0.141 nan 8.190 nan 0.000 0.490 63 E N 4.907 125.116 120.200 0.015 0.000 2.180 63 E HA 0.334 4.684 4.350 0.001 0.000 0.283 63 E C -0.750 175.873 176.600 0.039 0.000 1.061 63 E CA -0.213 56.200 56.400 0.022 0.000 0.861 63 E CB 0.335 30.050 29.700 0.025 0.000 1.056 63 E HN 0.397 nan 8.360 nan 0.000 0.407 64 I N 3.558 124.150 120.570 0.036 0.000 2.433 64 I HA 0.362 4.532 4.170 0.001 0.000 0.292 64 I C 0.010 176.192 176.117 0.109 0.000 1.001 64 I CA -0.609 60.736 61.300 0.076 0.000 1.119 64 I CB 1.505 39.513 38.000 0.014 0.000 1.289 64 I HN 0.559 nan 8.210 nan 0.000 0.438 65 E N 4.830 125.143 120.200 0.188 0.000 2.155 65 E HA 0.633 4.983 4.350 0.001 0.000 0.264 65 E C -1.591 175.178 176.600 0.281 0.000 0.886 65 E CA -0.422 56.111 56.400 0.222 0.000 0.752 65 E CB 2.356 32.190 29.700 0.222 0.000 1.133 65 E HN 0.475 nan 8.360 nan 0.000 0.414 66 V N 5.261 125.309 119.914 0.224 0.000 3.023 66 V HA 0.225 4.346 4.120 0.001 0.000 0.294 66 V C -0.427 175.765 176.094 0.163 0.000 1.324 66 V CA -0.547 61.871 62.300 0.197 0.000 0.979 66 V CB 1.500 33.487 31.823 0.272 0.000 1.093 66 V HN 0.938 nan 8.190 nan 0.000 0.434 67 L N 4.985 126.295 121.223 0.145 0.000 3.737 67 L HA -0.239 4.101 4.340 0.001 0.000 0.418 67 L C 1.049 177.990 176.870 0.118 0.000 1.216 67 L CA 1.083 56.008 54.840 0.141 0.000 0.915 67 L CB -1.574 40.579 42.059 0.157 0.000 1.834 67 L HN 1.090 nan 8.230 nan 0.000 0.943 68 N N -2.081 116.690 118.700 0.119 0.000 2.961 68 N HA -0.171 4.569 4.740 0.001 0.000 0.223 68 N C 0.418 175.978 175.510 0.084 0.000 0.866 68 N CA 2.128 55.234 53.050 0.094 0.000 1.030 68 N CB -0.357 38.173 38.487 0.072 0.000 1.037 68 N HN 0.588 nan 8.380 nan 0.000 0.608 69 K N 0.817 121.272 120.400 0.091 0.000 2.098 69 K HA 0.397 4.717 4.320 0.001 0.000 0.244 69 K C 0.111 176.758 176.600 0.078 0.000 1.014 69 K CA -0.315 56.016 56.287 0.073 0.000 0.917 69 K CB 1.205 33.744 32.500 0.065 0.000 1.072 69 K HN -0.015 nan 8.250 nan 0.000 0.477 70 K N 1.880 122.313 120.400 0.055 0.000 2.664 70 K HA 0.159 4.480 4.320 0.001 0.000 0.234 70 K C -0.934 175.684 176.600 0.030 0.000 0.980 70 K CA -0.418 55.899 56.287 0.051 0.000 0.996 70 K CB 1.099 33.623 32.500 0.041 0.000 1.190 70 K HN 0.495 nan 8.250 nan 0.000 0.479 71 V N 0.376 120.303 119.914 0.021 0.000 2.966 71 V HA 0.658 4.778 4.120 0.001 0.000 0.317 71 V C -0.522 175.564 176.094 -0.012 0.000 1.070 71 V CA -0.896 61.400 62.300 -0.007 0.000 1.008 71 V CB 1.634 33.433 31.823 -0.040 0.000 1.070 71 V HN 0.589 nan 8.190 nan 0.000 0.457 72 R N 2.245 122.734 120.500 -0.019 0.000 2.288 72 R HA 0.824 5.164 4.340 0.001 0.000 0.326 72 R C -0.472 175.807 176.300 -0.036 0.000 0.959 72 R CA -0.159 55.931 56.100 -0.017 0.000 0.834 72 R CB 1.592 31.889 30.300 -0.005 0.000 1.157 72 R HN 1.126 nan 8.270 nan 0.000 0.470 73 A N 1.716 124.504 122.820 -0.053 0.000 2.569 73 A HA 0.598 4.919 4.320 0.001 0.000 0.290 73 A C -0.599 176.959 177.584 -0.044 0.000 1.136 73 A CA -0.667 51.327 52.037 -0.072 0.000 0.710 73 A CB 1.779 20.693 19.000 -0.144 0.000 1.303 73 A HN 0.437 nan 8.150 nan 0.000 0.413 74 T N 1.864 116.397 114.554 -0.035 0.000 2.794 74 T HA 0.483 4.833 4.350 0.001 0.000 0.296 74 T C -0.201 174.499 174.700 -0.000 0.000 0.949 74 T CA 0.361 62.467 62.100 0.008 0.000 1.101 74 T CB -0.111 68.766 68.868 0.015 0.000 0.905 74 T HN 0.357 nan 8.240 nan 0.000 0.516 75 I N 3.820 124.428 120.570 0.064 0.000 2.509 75 I HA 0.430 4.600 4.170 0.001 0.000 0.293 75 I C -0.099 176.107 176.117 0.148 0.000 1.020 75 I CA -0.740 60.601 61.300 0.068 0.000 1.088 75 I CB 2.036 40.063 38.000 0.046 0.000 1.267 75 I HN 0.539 nan 8.210 nan 0.000 0.430 76 M N 3.792 123.461 119.600 0.115 0.000 2.578 76 M HA 0.402 4.882 4.480 0.001 0.000 0.321 76 M C -0.224 176.145 176.300 0.114 0.000 1.182 76 M CA -0.483 54.896 55.300 0.132 0.000 0.965 76 M CB 2.339 34.985 32.600 0.076 0.000 1.694 76 M HN 0.402 nan 8.290 nan 0.000 0.461 77 T N 1.255 115.884 114.554 0.125 0.000 2.807 77 T HA 0.819 5.169 4.350 0.001 0.000 0.279 77 T C -0.320 174.396 174.700 0.027 0.000 0.993 77 T CA -0.351 61.792 62.100 0.071 0.000 0.970 77 T CB 1.518 70.452 68.868 0.111 0.000 0.950 77 T HN 0.914 nan 8.240 nan 0.000 0.441 78 G N 1.740 110.547 108.800 0.012 0.000 2.427 78 G HA2 0.320 4.280 3.960 0.001 0.000 0.306 78 G HA3 0.320 4.280 3.960 0.001 0.000 0.306 78 G C -1.774 173.125 174.900 -0.000 0.000 1.280 78 G CA -0.616 44.485 45.100 0.002 0.000 0.837 78 G HN 0.528 nan 8.290 nan 0.000 0.482 79 D N 0.881 121.280 120.400 -0.001 0.000 2.365 79 D HA 0.493 5.134 4.640 0.001 0.000 0.237 79 D C -0.613 175.683 176.300 -0.006 0.000 1.190 79 D CA 0.623 54.620 54.000 -0.004 0.000 0.867 79 D CB 1.184 41.982 40.800 -0.002 0.000 1.050 79 D HN 0.356 nan 8.370 nan 0.000 0.491 80 T N 2.996 117.545 114.554 -0.009 0.000 2.921 80 T HA 0.374 4.724 4.350 0.001 0.000 0.297 80 T C -1.870 172.819 174.700 -0.018 0.000 1.013 80 T CA -1.588 60.504 62.100 -0.014 0.000 0.990 80 T CB 1.730 70.592 68.868 -0.010 0.000 1.023 80 T HN 0.111 nan 8.240 nan 0.000 0.447 81 P HA 0.268 nan 4.420 nan 0.000 0.230 81 P C -0.106 177.177 177.300 -0.028 0.000 1.158 81 P CA 0.527 63.613 63.100 -0.023 0.000 0.769 81 P CB 0.201 31.887 31.700 -0.023 0.000 0.807 82 I N -0.736 119.816 120.570 -0.031 0.000 2.775 82 I HA 0.215 4.385 4.170 0.001 0.000 0.295 82 I C -0.621 175.472 176.117 -0.040 0.000 1.287 82 I CA -0.903 60.373 61.300 -0.040 0.000 1.029 82 I CB 2.208 40.183 38.000 -0.042 0.000 1.282 82 I HN -0.264 nan 8.210 nan 0.000 0.426 83 N N 4.787 123.453 118.700 -0.056 0.000 2.529 83 N HA 0.584 5.325 4.740 0.001 0.000 0.278 83 N C -0.693 174.783 175.510 -0.057 0.000 1.146 83 N CA -0.190 52.829 53.050 -0.051 0.000 0.980 83 N CB 1.797 40.233 38.487 -0.084 0.000 1.124 83 N HN 0.509 nan 8.380 nan 0.000 0.458 84 I N -1.930 118.645 120.570 0.008 0.000 2.730 84 I HA 0.579 4.750 4.170 0.001 0.000 0.298 84 I C -1.295 174.956 176.117 0.223 0.000 1.089 84 I CA -0.773 60.549 61.300 0.036 0.000 1.041 84 I CB 1.481 39.493 38.000 0.020 0.000 1.235 84 I HN 0.044 nan 8.210 nan 0.000 0.423 85 F N 3.794 123.708 119.950 -0.062 0.000 2.382 85 F HA 0.791 5.318 4.527 0.001 0.000 0.361 85 F C 0.752 176.516 175.800 -0.060 0.000 1.109 85 F CA -1.176 56.790 58.000 -0.058 0.000 1.031 85 F CB 1.468 40.426 39.000 -0.071 0.000 1.234 85 F HN 0.809 nan 8.300 nan 0.000 0.445 86 G N 3.089 111.949 108.800 0.101 0.000 2.535 86 G HA2 0.281 4.242 3.960 0.001 0.000 0.303 86 G HA3 0.281 4.242 3.960 0.001 0.000 0.303 86 G C 1.001 175.902 174.900 0.001 0.000 1.237 86 G CA -0.623 44.496 45.100 0.032 0.000 0.986 86 G HN 0.615 nan 8.290 nan 0.000 0.494 87 R N 0.089 120.584 120.500 -0.009 0.000 2.154 87 R HA -0.187 4.154 4.340 0.001 0.000 0.248 87 R C 2.506 178.787 176.300 -0.033 0.000 1.155 87 R CA 1.698 57.787 56.100 -0.018 0.000 0.979 87 R CB -0.160 30.132 30.300 -0.015 0.000 0.869 87 R HN 0.719 nan 8.270 nan 0.000 0.452 88 N N 1.010 119.684 118.700 -0.043 0.000 2.137 88 N HA -0.214 4.527 4.740 0.001 0.000 0.190 88 N C 1.557 177.011 175.510 -0.093 0.000 1.017 88 N CA 1.718 54.732 53.050 -0.059 0.000 0.859 88 N CB -0.363 38.089 38.487 -0.057 0.000 1.002 88 N HN 0.329 nan 8.380 nan 0.000 0.428 89 I N -0.605 119.880 120.570 -0.142 0.000 2.731 89 I HA -0.045 4.125 4.170 0.001 0.000 0.260 89 I C 1.824 177.883 176.117 -0.096 0.000 1.138 89 I CA 0.050 61.227 61.300 -0.204 0.000 1.461 89 I CB -0.022 37.675 38.000 -0.504 0.000 1.128 89 I HN -0.036 nan 8.210 nan 0.000 0.438 90 L N 0.493 121.688 121.223 -0.046 0.000 2.042 90 L HA -0.212 4.129 4.340 0.001 0.000 0.210 90 L C 2.585 179.448 176.870 -0.011 0.000 1.076 90 L CA 2.014 56.848 54.840 -0.011 0.000 0.749 90 L CB -1.193 40.860 42.059 -0.010 0.000 0.893 90 L HN 0.171 nan 8.230 nan 0.000 0.432 91 T N -1.062 113.480 114.554 -0.020 0.000 2.674 91 T HA -0.177 4.174 4.350 0.001 0.000 0.265 91 T C 1.903 176.595 174.700 -0.014 0.000 1.039 91 T CA 1.365 63.456 62.100 -0.015 0.000 1.150 91 T CB -0.185 68.671 68.868 -0.019 0.000 0.864 91 T HN 0.438 nan 8.240 nan 0.000 0.427 92 A N 1.064 123.867 122.820 -0.027 0.000 1.948 92 A HA -0.056 4.264 4.320 0.001 0.000 0.220 92 A C 2.083 179.663 177.584 -0.006 0.000 1.177 92 A CA 1.305 53.327 52.037 -0.024 0.000 0.636 92 A CB -0.737 18.235 19.000 -0.047 0.000 0.815 92 A HN 0.428 nan 8.150 nan 0.000 0.449 93 L N -1.436 119.788 121.223 0.002 0.000 2.291 93 L HA 0.117 4.457 4.340 0.001 0.000 0.214 93 L C 1.852 178.742 176.870 0.032 0.000 1.120 93 L CA 1.485 56.341 54.840 0.027 0.000 0.799 93 L CB -1.064 41.020 42.059 0.042 0.000 0.925 93 L HN 0.768 nan 8.230 nan 0.000 0.446 94 G N -1.475 107.339 108.800 0.023 0.000 2.130 94 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 94 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 94 G C 0.405 175.325 174.900 0.034 0.000 0.999 94 G CA 0.170 45.286 45.100 0.026 0.000 0.686 94 G HN 0.238 nan 8.290 nan 0.000 0.515 95 M N 0.380 120.000 119.600 0.032 0.000 2.228 95 M HA 0.579 5.060 4.480 0.001 0.000 0.326 95 M C 0.538 176.855 176.300 0.028 0.000 1.122 95 M CA 0.268 55.591 55.300 0.038 0.000 1.161 95 M CB 1.464 34.080 32.600 0.026 0.000 1.437 95 M HN 0.124 nan 8.290 nan 0.000 0.465 96 S N 1.267 116.989 115.700 0.037 0.000 2.546 96 S HA 0.583 5.053 4.470 0.001 0.000 0.274 96 S C -1.217 173.401 174.600 0.030 0.000 1.121 96 S CA -0.802 57.415 58.200 0.028 0.000 0.887 96 S CB 1.655 64.874 63.200 0.032 0.000 1.094 96 S HN 0.604 nan 8.310 nan 0.000 0.474 97 L N 3.577 124.810 121.223 0.016 0.000 2.264 97 L HA 0.499 4.839 4.340 0.001 0.000 0.289 97 L C -0.961 175.917 176.870 0.014 0.000 1.044 97 L CA -0.267 54.579 54.840 0.011 0.000 0.807 97 L CB 0.687 42.745 42.059 -0.003 0.000 1.192 97 L HN 0.720 nan 8.230 nan 0.000 0.425 98 N N 3.971 122.682 118.700 0.019 0.000 2.272 98 N HA 0.738 5.478 4.740 0.001 0.000 0.305 98 N C -1.294 174.224 175.510 0.012 0.000 1.103 98 N CA -0.602 52.459 53.050 0.019 0.000 0.791 98 N CB 2.487 40.990 38.487 0.028 0.000 1.356 98 N HN 0.279 nan 8.380 nan 0.000 0.486 99 L N 0.000 121.230 121.223 0.011 0.000 2.949 99 L HA 0.000 4.340 4.340 0.001 0.000 0.249 99 L CA 0.000 54.845 54.840 0.009 0.000 0.813 99 L CB 0.000 42.060 42.059 0.002 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502