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 1bgy_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAAYEND R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.112 45.100 0.019 0.000 0.502 2 R N 0.894 121.479 120.500 0.142 0.000 2.265 2 R HA 0.437 4.777 4.340 -0.000 0.000 0.319 2 R C 0.455 176.861 176.300 0.178 0.000 1.006 2 R CA -0.604 55.618 56.100 0.203 0.000 0.880 2 R CB 1.664 32.148 30.300 0.307 0.000 1.077 2 R HN 0.277 nan 8.270 nan 0.000 0.454 3 Q N 1.641 121.488 119.800 0.078 0.000 2.408 3 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 3 Q C 0.632 176.536 176.000 -0.160 0.000 0.919 3 Q CA 0.860 56.640 55.803 -0.037 0.000 0.932 3 Q CB 0.374 29.063 28.738 -0.082 0.000 1.058 3 Q HN 0.579 nan 8.270 nan 0.000 0.517 4 F N -0.593 119.341 119.950 -0.028 0.000 2.559 4 F HA 0.250 4.777 4.527 0.000 0.000 0.286 4 F C 2.003 177.730 175.800 -0.121 0.000 1.108 4 F CA 0.682 58.646 58.000 -0.060 0.000 1.436 4 F CB 0.302 39.270 39.000 -0.054 0.000 1.130 4 F HN 0.065 nan 8.300 nan 0.000 0.584 5 G N -2.223 106.535 108.800 -0.069 0.000 3.042 5 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 5 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 5 G C 0.750 175.413 174.900 -0.395 0.000 1.166 5 G CA 0.273 45.200 45.100 -0.287 0.000 0.767 5 G HN 0.328 nan 8.290 nan 0.000 0.546 6 H N -0.385 118.697 119.070 0.021 0.000 2.767 6 H HA 0.293 4.849 4.556 0.000 0.000 0.260 6 H C 1.721 177.031 175.328 -0.030 0.000 1.172 6 H CA -0.384 55.660 56.048 -0.006 0.000 1.048 6 H CB 0.448 30.206 29.762 -0.007 0.000 1.697 6 H HN 0.221 nan 8.280 nan 0.000 0.606 7 L N 0.274 121.510 121.223 0.021 0.000 1.973 7 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 7 L C 0.809 177.677 176.870 -0.003 0.000 1.073 7 L CA 1.518 56.343 54.840 -0.024 0.000 0.746 7 L CB -0.138 41.861 42.059 -0.098 0.000 0.891 7 L HN 0.158 nan 8.230 nan 0.000 0.433 8 T N -2.706 111.848 114.554 0.000 0.000 2.648 8 T HA 0.416 4.766 4.350 -0.000 0.000 0.304 8 T C -1.161 173.540 174.700 0.002 0.000 1.312 8 T CA -0.923 61.178 62.100 0.001 0.000 1.023 8 T CB 1.911 70.773 68.868 -0.009 0.000 1.612 8 T HN 0.169 nan 8.240 nan 0.000 0.487 9 R N -0.063 120.435 120.500 -0.004 0.000 2.513 9 R HA 0.772 5.112 4.340 -0.000 0.000 0.301 9 R C -2.189 174.096 176.300 -0.025 0.000 0.968 9 R CA -0.668 55.425 56.100 -0.013 0.000 0.872 9 R CB 1.615 31.908 30.300 -0.010 0.000 1.177 9 R HN 0.448 nan 8.270 nan 0.000 0.444 10 V N 5.095 124.984 119.914 -0.042 0.000 2.524 10 V HA 0.494 4.614 4.120 -0.000 0.000 0.297 10 V C -0.391 175.635 176.094 -0.112 0.000 1.035 10 V CA -0.707 61.561 62.300 -0.053 0.000 0.867 10 V CB 1.771 33.574 31.823 -0.034 0.000 1.004 10 V HN 0.794 nan 8.190 nan 0.000 0.426 11 R N 2.746 123.150 120.500 -0.159 0.000 2.732 11 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 11 R C -0.170 175.897 176.300 -0.388 0.000 0.976 11 R CA -0.822 55.026 56.100 -0.421 0.000 0.963 11 R CB 1.007 30.999 30.300 -0.514 0.000 1.150 11 R HN 0.893 nan 8.270 nan 0.000 0.478 12 H N -1.261 117.809 119.070 -0.001 0.000 2.626 12 H HA -0.137 4.419 4.556 -0.000 0.000 0.317 12 H C -0.941 174.387 175.328 0.001 0.000 1.140 12 H CA 0.301 56.349 56.048 0.001 0.000 1.134 12 H CB -1.822 27.944 29.762 0.005 0.000 1.486 12 H HN 0.082 nan 8.280 nan 0.000 0.417 13 V N 1.979 121.913 119.914 0.033 0.000 2.487 13 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 13 V C 0.870 176.963 176.094 -0.003 0.000 1.028 13 V CA -0.689 61.629 62.300 0.031 0.000 0.860 13 V CB 2.627 34.458 31.823 0.014 0.000 0.991 13 V HN 0.226 nan 8.190 nan 0.000 0.427 14 I N 3.180 123.753 120.570 0.005 0.000 2.488 14 I HA 0.413 4.583 4.170 -0.000 0.000 0.299 14 I C 0.365 176.424 176.117 -0.096 0.000 0.984 14 I CA -0.139 61.107 61.300 -0.090 0.000 1.250 14 I CB 1.978 39.937 38.000 -0.068 0.000 1.389 14 I HN 0.488 nan 8.210 nan 0.000 0.488 15 T N 4.695 119.142 114.554 -0.178 0.000 2.855 15 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 15 T C -1.124 173.410 174.700 -0.276 0.000 1.007 15 T CA -0.269 61.755 62.100 -0.127 0.000 1.009 15 T CB 0.690 69.520 68.868 -0.063 0.000 0.983 15 T HN 0.193 nan 8.240 nan 0.000 0.455 16 Y N 1.801 122.105 120.300 0.007 0.000 2.326 16 Y HA 0.509 5.059 4.550 0.000 0.000 0.331 16 Y C 0.585 176.488 175.900 0.005 0.000 0.962 16 Y CA -0.764 57.340 58.100 0.006 0.000 1.167 16 Y CB 1.643 40.107 38.460 0.008 0.000 1.148 16 Y HN 0.664 nan 8.280 nan 0.000 0.463 17 S N 3.947 119.716 115.700 0.114 0.000 2.689 17 S HA 0.843 5.313 4.470 -0.000 0.000 0.306 17 S C -1.377 173.263 174.600 0.067 0.000 1.104 17 S CA -0.691 57.553 58.200 0.073 0.000 0.973 17 S CB 1.581 64.802 63.200 0.036 0.000 1.121 17 S HN 0.637 nan 8.310 nan 0.000 0.523 18 L N 1.350 122.601 121.223 0.046 0.000 2.283 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.259 18 L C 0.206 177.099 176.870 0.039 0.000 1.027 18 L CA -0.912 53.955 54.840 0.044 0.000 0.828 18 L CB 2.396 44.477 42.059 0.037 0.000 1.380 18 L HN 0.995 nan 8.230 nan 0.000 0.425 19 S N 0.736 116.468 115.700 0.054 0.000 2.586 19 S HA 0.308 4.778 4.470 -0.000 0.000 0.274 19 S C -1.975 172.664 174.600 0.065 0.000 1.281 19 S CA -1.038 57.210 58.200 0.080 0.000 1.035 19 S CB 1.511 64.788 63.200 0.128 0.000 0.962 19 S HN 0.375 nan 8.310 nan 0.000 0.512 20 P HA -0.096 nan 4.420 nan 0.000 0.216 20 P C 0.816 178.009 177.300 -0.179 0.000 1.153 20 P CA 1.449 64.482 63.100 -0.112 0.000 0.858 20 P CB -0.100 31.476 31.700 -0.206 0.000 0.789 21 F N -0.358 119.586 119.950 -0.009 0.000 2.451 21 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 21 F C 2.174 177.973 175.800 -0.001 0.000 1.101 21 F CA 1.021 59.018 58.000 -0.004 0.000 1.436 21 F CB -0.491 38.507 39.000 -0.003 0.000 1.074 21 F HN -0.042 nan 8.300 nan 0.000 0.553 22 E N -0.023 120.266 120.200 0.148 0.000 2.318 22 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 22 E C 0.510 177.133 176.600 0.038 0.000 0.998 22 E CA 0.417 56.869 56.400 0.087 0.000 0.859 22 E CB 0.040 29.782 29.700 0.070 0.000 0.812 22 E HN 0.513 nan 8.360 nan 0.000 0.492 23 Q N 0.298 120.101 119.800 0.006 0.000 2.385 23 Q HA 0.487 4.827 4.340 -0.000 0.000 0.262 23 Q C -0.263 175.710 176.000 -0.044 0.000 1.050 23 Q CA -0.813 54.979 55.803 -0.018 0.000 0.903 23 Q CB 1.201 29.923 28.738 -0.027 0.000 1.325 23 Q HN -0.071 nan 8.270 nan 0.000 0.485 24 R N -0.371 120.102 120.500 -0.045 0.000 2.486 24 R HA 0.656 4.996 4.340 -0.000 0.000 0.286 24 R C -0.097 176.152 176.300 -0.086 0.000 0.999 24 R CA -0.304 55.770 56.100 -0.044 0.000 0.993 24 R CB 0.742 31.027 30.300 -0.024 0.000 1.084 24 R HN 0.722 nan 8.270 nan 0.000 0.487 25 A N 1.970 124.723 122.820 -0.113 0.000 2.195 25 A HA 0.204 4.524 4.320 -0.000 0.000 0.210 25 A C -0.016 177.279 177.584 -0.481 0.000 1.165 25 A CA 0.195 52.050 52.037 -0.304 0.000 0.806 25 A CB 0.122 18.892 19.000 -0.383 0.000 0.847 25 A HN 0.584 nan 8.150 nan 0.000 0.482 26 F N 0.540 120.451 119.950 -0.064 0.000 2.449 26 F HA 0.346 4.873 4.527 0.000 0.000 0.344 26 F C -2.481 173.292 175.800 -0.046 0.000 1.180 26 F CA -2.371 55.603 58.000 -0.044 0.000 1.209 26 F CB 0.943 39.893 39.000 -0.084 0.000 1.440 26 F HN -0.031 nan 8.300 nan 0.000 0.526 27 P HA 0.044 nan 4.420 nan 0.000 0.264 27 P C -0.503 176.800 177.300 0.005 0.000 1.537 27 P CA 0.125 63.179 63.100 -0.077 0.000 1.189 27 P CB -0.316 31.358 31.700 -0.044 0.000 1.687 28 H N 0.280 119.455 119.070 0.175 0.000 2.506 28 H HA -0.240 4.316 4.556 -0.000 0.000 0.323 28 H C 0.760 176.191 175.328 0.172 0.000 1.076 28 H CA 0.428 56.583 56.048 0.177 0.000 1.108 28 H CB -1.997 27.831 29.762 0.110 0.000 1.569 28 H HN 0.506 nan 8.280 nan 0.000 0.399 29 Y N 0.153 120.536 120.300 0.139 0.000 2.163 29 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 29 Y C 1.913 177.773 175.900 -0.065 0.000 1.136 29 Y CA 1.900 59.993 58.100 -0.011 0.000 1.147 29 Y CB -0.311 38.073 38.460 -0.127 0.000 0.987 29 Y HN 0.234 nan 8.280 nan 0.000 0.509 30 F N -0.940 119.156 119.950 0.243 0.000 2.095 30 F HA -0.263 4.264 4.527 0.000 0.000 0.298 30 F C 2.992 178.809 175.800 0.028 0.000 1.104 30 F CA 1.809 59.884 58.000 0.125 0.000 1.232 30 F CB -1.286 37.784 39.000 0.117 0.000 0.987 30 F HN 0.036 nan 8.300 nan 0.000 0.475 31 S N -0.309 115.540 115.700 0.248 0.000 2.368 31 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 31 S C 2.183 176.809 174.600 0.043 0.000 1.030 31 S CA 1.533 59.807 58.200 0.122 0.000 0.999 31 S CB -0.280 62.985 63.200 0.108 0.000 0.844 31 S HN 0.350 nan 8.310 nan 0.000 0.459 32 K N -0.016 120.392 120.400 0.013 0.000 2.007 32 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 32 K C 2.254 178.776 176.600 -0.130 0.000 1.047 32 K CA 1.125 57.380 56.287 -0.053 0.000 0.937 32 K CB -0.917 31.551 32.500 -0.054 0.000 0.718 32 K HN 0.422 nan 8.250 nan 0.000 0.438 33 G N 2.115 110.755 108.800 -0.266 0.000 2.553 33 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 33 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 33 G C 1.521 176.346 174.900 -0.125 0.000 1.195 33 G CA 1.460 46.380 45.100 -0.299 0.000 0.779 33 G HN 0.284 nan 8.290 nan 0.000 0.577 34 I N 1.709 122.246 120.570 -0.055 0.000 2.053 34 I HA -0.189 3.981 4.170 -0.000 0.000 0.236 34 I C -0.058 176.045 176.117 -0.024 0.000 1.038 34 I CA 1.727 63.020 61.300 -0.011 0.000 1.304 34 I CB -1.418 36.601 38.000 0.031 0.000 1.023 34 I HN 0.184 nan 8.210 nan 0.000 0.395 35 P HA -0.109 nan 4.420 nan 0.000 0.217 35 P C 1.332 178.614 177.300 -0.031 0.000 1.150 35 P CA 1.441 64.529 63.100 -0.021 0.000 0.832 35 P CB -0.091 31.601 31.700 -0.015 0.000 0.787 36 N N -0.687 117.984 118.700 -0.048 0.000 2.148 36 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 36 N C 1.735 177.214 175.510 -0.051 0.000 1.031 36 N CA 0.921 53.941 53.050 -0.051 0.000 0.848 36 N CB -0.774 37.672 38.487 -0.069 0.000 1.005 36 N HN -0.143 nan 8.380 nan 0.000 0.427 37 V N 2.245 122.120 119.914 -0.066 0.000 2.282 37 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 37 V C 2.533 178.606 176.094 -0.035 0.000 1.057 37 V CA 1.306 63.575 62.300 -0.052 0.000 1.032 37 V CB -0.529 31.261 31.823 -0.055 0.000 0.645 37 V HN 0.296 nan 8.190 nan 0.000 0.447 38 L N 0.241 121.447 121.223 -0.029 0.000 2.046 38 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 38 L C 2.813 179.672 176.870 -0.019 0.000 1.077 38 L CA 2.140 56.968 54.840 -0.020 0.000 0.747 38 L CB -0.702 41.348 42.059 -0.014 0.000 0.896 38 L HN 0.449 nan 8.230 nan 0.000 0.432 39 R N 1.194 121.681 120.500 -0.021 0.000 2.193 39 R HA -0.105 4.235 4.340 -0.000 0.000 0.213 39 R C 2.083 178.373 176.300 -0.018 0.000 1.055 39 R CA 1.016 57.106 56.100 -0.018 0.000 0.995 39 R CB -0.136 30.154 30.300 -0.017 0.000 0.893 39 R HN 0.439 nan 8.270 nan 0.000 0.459 40 R N 0.790 121.277 120.500 -0.022 0.000 2.105 40 R HA 0.100 4.440 4.340 -0.000 0.000 0.214 40 R C 2.249 178.537 176.300 -0.021 0.000 1.091 40 R CA 1.180 57.267 56.100 -0.021 0.000 1.007 40 R CB -0.843 29.443 30.300 -0.023 0.000 0.912 40 R HN 0.233 nan 8.270 nan 0.000 0.450 41 T N 1.472 116.012 114.554 -0.024 0.000 2.665 41 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 41 T C 1.985 176.672 174.700 -0.021 0.000 1.035 41 T CA 1.570 63.655 62.100 -0.026 0.000 1.151 41 T CB -0.471 68.380 68.868 -0.027 0.000 0.862 41 T HN 0.339 nan 8.240 nan 0.000 0.438 42 R N 2.336 122.826 120.500 -0.017 0.000 2.285 42 R HA 0.219 4.559 4.340 -0.000 0.000 0.213 42 R C 2.055 178.349 176.300 -0.010 0.000 1.068 42 R CA 1.213 57.306 56.100 -0.013 0.000 1.004 42 R CB -0.539 29.755 30.300 -0.011 0.000 0.873 42 R HN 0.502 nan 8.270 nan 0.000 0.467 43 A N -0.229 122.585 122.820 -0.011 0.000 2.267 43 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 43 A C 1.966 179.546 177.584 -0.007 0.000 1.192 43 A CA 0.132 52.164 52.037 -0.007 0.000 0.851 43 A CB -0.320 18.675 19.000 -0.008 0.000 0.881 43 A HN 0.479 nan 8.150 nan 0.000 0.494 44 C N -1.402 117.891 119.300 -0.012 0.000 2.611 44 C HA 0.130 4.590 4.460 -0.000 0.000 0.283 44 C C 2.229 177.213 174.990 -0.011 0.000 1.340 44 C CA 0.757 59.767 59.018 -0.013 0.000 1.716 44 C CB -0.852 26.873 27.740 -0.024 0.000 2.134 44 C HN 0.561 nan 8.230 nan 0.000 0.526 45 I N 1.404 121.964 120.570 -0.017 0.000 2.130 45 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 45 I C 2.240 178.359 176.117 0.003 0.000 1.023 45 I CA 1.797 63.088 61.300 -0.015 0.000 1.293 45 I CB -0.775 37.215 38.000 -0.017 0.000 1.001 45 I HN 0.277 nan 8.210 nan 0.000 0.407 46 L N -0.238 120.989 121.223 0.007 0.000 2.042 46 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 46 L C 2.643 179.528 176.870 0.025 0.000 1.076 46 L CA 1.982 56.832 54.840 0.016 0.000 0.749 46 L CB -0.989 41.077 42.059 0.011 0.000 0.893 46 L HN 0.350 nan 8.230 nan 0.000 0.432 47 R N -2.107 118.406 120.500 0.022 0.000 2.161 47 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 47 R C 2.023 178.353 176.300 0.050 0.000 1.055 47 R CA 0.624 56.743 56.100 0.031 0.000 0.996 47 R CB 0.153 30.466 30.300 0.022 0.000 0.901 47 R HN 0.210 nan 8.270 nan 0.000 0.456 48 V N -0.388 119.552 119.914 0.044 0.000 2.490 48 V HA 0.089 4.209 4.120 -0.000 0.000 0.238 48 V C 2.150 178.314 176.094 0.116 0.000 1.056 48 V CA 1.348 63.686 62.300 0.064 0.000 1.075 48 V CB -0.596 31.218 31.823 -0.016 0.000 0.746 48 V HN 0.283 nan 8.190 nan 0.000 0.479 49 A N 1.243 124.094 122.820 0.051 0.000 1.917 49 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 49 A C 0.466 178.159 177.584 0.182 0.000 1.182 49 A CA 2.300 54.385 52.037 0.080 0.000 0.633 49 A CB -2.039 16.967 19.000 0.009 0.000 0.819 49 A HN 0.534 nan 8.150 nan 0.000 0.448 50 P HA -0.193 nan 4.420 nan 0.000 0.212 50 P C -1.321 176.077 177.300 0.164 0.000 1.174 50 P CA 2.360 65.537 63.100 0.129 0.000 0.934 50 P CB -1.410 30.342 31.700 0.086 0.000 0.791 51 P HA -0.165 nan 4.420 nan 0.000 0.216 51 P C 1.491 178.823 177.300 0.054 0.000 1.150 51 P CA 1.389 64.533 63.100 0.073 0.000 0.843 51 P CB -0.666 31.029 31.700 -0.008 0.000 0.787 52 F N -0.853 119.155 119.950 0.096 0.000 2.113 52 F HA -0.148 4.379 4.527 0.000 0.000 0.297 52 F C 2.441 178.376 175.800 0.225 0.000 1.103 52 F CA 1.010 59.102 58.000 0.155 0.000 1.248 52 F CB -1.653 37.399 39.000 0.087 0.000 0.999 52 F HN -0.285 nan 8.300 nan 0.000 0.475 53 V N 0.417 120.523 119.914 0.321 0.000 2.250 53 V HA -0.395 3.725 4.120 -0.000 0.000 0.250 53 V C 2.640 178.892 176.094 0.262 0.000 1.060 53 V CA 1.985 64.421 62.300 0.227 0.000 1.030 53 V CB -1.554 30.351 31.823 0.138 0.000 0.643 53 V HN 0.393 nan 8.190 nan 0.000 0.445 54 A N -0.138 122.807 122.820 0.207 0.000 1.873 54 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 54 A C 2.126 179.836 177.584 0.212 0.000 1.193 54 A CA 2.410 54.550 52.037 0.170 0.000 0.629 54 A CB -0.882 18.187 19.000 0.116 0.000 0.826 54 A HN 0.581 nan 8.150 nan 0.000 0.447 55 F N -0.529 119.466 119.950 0.075 0.000 2.065 55 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 55 F C 2.116 178.017 175.800 0.169 0.000 1.112 55 F CA 2.085 60.127 58.000 0.070 0.000 1.212 55 F CB -0.960 38.025 39.000 -0.026 0.000 0.975 55 F HN 0.404 nan 8.300 nan 0.000 0.476 56 Y N 0.975 121.212 120.300 -0.105 0.000 2.040 56 Y HA -0.325 4.225 4.550 -0.000 0.000 0.275 56 Y C 2.157 178.039 175.900 -0.031 0.000 1.171 56 Y CA 2.539 60.555 58.100 -0.140 0.000 1.123 56 Y CB -0.791 37.694 38.460 0.041 0.000 0.963 56 Y HN 0.179 nan 8.280 nan 0.000 0.493 57 L N -0.641 120.672 121.223 0.150 0.000 1.978 57 L HA -0.311 4.029 4.340 -0.000 0.000 0.218 57 L C 2.381 179.251 176.870 0.001 0.000 1.075 57 L CA 1.989 56.859 54.840 0.050 0.000 0.767 57 L CB -1.438 40.696 42.059 0.125 0.000 0.890 57 L HN 0.228 nan 8.230 nan 0.000 0.434 58 V N -1.545 118.391 119.914 0.037 0.000 2.324 58 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 58 V C 2.288 178.394 176.094 0.020 0.000 1.060 58 V CA 2.053 64.409 62.300 0.095 0.000 1.042 58 V CB -1.211 30.683 31.823 0.119 0.000 0.650 58 V HN 0.341 nan 8.190 nan 0.000 0.450 59 Y N 1.798 121.885 120.300 -0.356 0.000 2.049 59 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 59 Y C 2.787 178.501 175.900 -0.310 0.000 1.143 59 Y CA 2.380 60.222 58.100 -0.430 0.000 1.115 59 Y CB -0.966 37.053 38.460 -0.735 0.000 0.975 59 Y HN 0.174 nan 8.280 nan 0.000 0.487 60 T N 0.255 114.602 114.554 -0.345 0.000 2.544 60 T HA -0.327 4.023 4.350 -0.000 0.000 0.264 60 T C 1.319 175.902 174.700 -0.194 0.000 1.096 60 T CA 2.208 64.097 62.100 -0.352 0.000 1.181 60 T CB -1.102 67.531 68.868 -0.392 0.000 0.864 60 T HN 0.705 nan 8.240 nan 0.000 0.415 61 W N 1.671 122.846 121.300 -0.208 0.000 2.298 61 W HA -0.163 4.497 4.660 -0.000 0.000 0.328 61 W C 2.521 178.958 176.519 -0.136 0.000 1.259 61 W CA 1.689 58.954 57.345 -0.134 0.000 1.251 61 W CB -1.166 28.242 29.460 -0.087 0.000 1.161 61 W HN 0.325 nan 8.180 nan 0.000 0.466 62 G N -0.775 107.880 108.800 -0.241 0.000 2.545 62 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.222 62 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.222 62 G C 1.384 176.008 174.900 -0.460 0.000 1.126 62 G CA 1.886 46.719 45.100 -0.444 0.000 0.754 62 G HN 0.389 nan 8.290 nan 0.000 0.583 63 T N 0.356 114.642 114.554 -0.446 0.000 2.937 63 T HA -0.010 4.340 4.350 -0.000 0.000 0.260 63 T C 2.413 176.950 174.700 -0.271 0.000 1.051 63 T CA 1.202 63.076 62.100 -0.377 0.000 1.141 63 T CB -0.124 68.444 68.868 -0.499 0.000 0.879 63 T HN 0.416 nan 8.240 nan 0.000 0.459 64 Q N 1.026 120.637 119.800 -0.315 0.000 1.956 64 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 64 Q C 2.354 178.189 176.000 -0.275 0.000 0.998 64 Q CA 1.841 57.498 55.803 -0.242 0.000 0.855 64 Q CB -0.321 28.300 28.738 -0.196 0.000 0.928 64 Q HN 0.376 nan 8.270 nan 0.000 0.418 65 E N 0.538 120.445 120.200 -0.488 0.000 2.095 65 E HA -0.265 4.085 4.350 -0.000 0.000 0.212 65 E C 1.517 177.976 176.600 -0.235 0.000 1.044 65 E CA 1.753 57.892 56.400 -0.435 0.000 0.857 65 E CB -0.499 28.743 29.700 -0.764 0.000 0.764 65 E HN 0.316 nan 8.360 nan 0.000 0.462 66 F N 1.183 120.928 119.950 -0.341 0.000 2.015 66 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 66 F C 2.294 177.990 175.800 -0.173 0.000 1.141 66 F CA 2.551 60.414 58.000 -0.229 0.000 1.192 66 F CB -0.663 38.208 39.000 -0.215 0.000 0.957 66 F HN 0.130 nan 8.300 nan 0.000 0.491 67 E N 0.098 120.294 120.200 -0.006 0.000 2.065 67 E HA -0.288 4.062 4.350 -0.000 0.000 0.201 67 E C 2.164 178.672 176.600 -0.153 0.000 1.016 67 E CA 1.957 58.307 56.400 -0.084 0.000 0.818 67 E CB -0.172 29.509 29.700 -0.032 0.000 0.749 67 E HN 0.419 nan 8.360 nan 0.000 0.453 68 K N 0.295 120.610 120.400 -0.142 0.000 1.972 68 K HA -0.178 4.142 4.320 -0.000 0.000 0.227 68 K C 2.391 178.893 176.600 -0.164 0.000 1.046 68 K CA 1.380 57.588 56.287 -0.132 0.000 1.013 68 K CB -0.833 31.596 32.500 -0.119 0.000 0.741 68 K HN -0.032 nan 8.250 nan 0.000 0.446 69 S N 0.805 116.394 115.700 -0.185 0.000 2.399 69 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 69 S C 1.957 176.420 174.600 -0.229 0.000 1.063 69 S CA 1.795 59.880 58.200 -0.191 0.000 1.070 69 S CB -0.162 62.923 63.200 -0.191 0.000 0.904 69 S HN 0.285 nan 8.310 nan 0.000 0.456 70 K N 0.018 120.216 120.400 -0.337 0.000 2.098 70 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 70 K C 2.456 178.932 176.600 -0.208 0.000 1.051 70 K CA 0.704 56.791 56.287 -0.333 0.000 0.957 70 K CB -0.071 32.090 32.500 -0.565 0.000 0.738 70 K HN 0.221 nan 8.250 nan 0.000 0.447 71 R N 1.273 121.665 120.500 -0.179 0.000 2.073 71 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 71 R C 0.270 176.516 176.300 -0.090 0.000 1.120 71 R CA 1.066 57.100 56.100 -0.111 0.000 0.967 71 R CB 0.098 30.345 30.300 -0.088 0.000 0.862 71 R HN -0.142 nan 8.270 nan 0.000 0.436 72 K N 2.170 122.512 120.400 -0.097 0.000 1.981 72 K HA 0.006 4.326 4.320 -0.000 0.000 0.220 72 K C 0.154 176.707 176.600 -0.078 0.000 1.176 72 K CA -0.244 55.996 56.287 -0.078 0.000 1.181 72 K CB 0.083 32.535 32.500 -0.081 0.000 1.218 72 K HN 0.325 nan 8.250 nan 0.000 0.260 73 N N 1.803 120.465 118.700 -0.063 0.000 2.270 73 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 73 N C -1.167 174.326 175.510 -0.028 0.000 1.016 73 N CA 0.968 53.988 53.050 -0.051 0.000 0.870 73 N CB -0.347 38.114 38.487 -0.044 0.000 0.979 73 N HN 0.452 nan 8.380 nan 0.000 0.431 74 P HA 0.207 nan 4.420 nan 0.000 0.249 74 P C 0.899 178.186 177.300 -0.022 0.000 1.229 74 P CA 0.270 63.366 63.100 -0.007 0.000 0.788 74 P CB 0.261 31.957 31.700 -0.007 0.000 1.072 75 A N 1.690 124.481 122.820 -0.049 0.000 1.841 75 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 75 A C 2.437 179.948 177.584 -0.122 0.000 1.199 75 A CA 2.357 54.348 52.037 -0.077 0.000 0.621 75 A CB -1.583 17.363 19.000 -0.090 0.000 0.835 75 A HN 0.225 nan 8.150 nan 0.000 0.445 76 A N -1.591 121.147 122.820 -0.136 0.000 1.873 76 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 76 A C 0.783 178.045 177.584 -0.537 0.000 1.269 76 A CA 1.851 53.715 52.037 -0.290 0.000 0.671 76 A CB -0.747 18.198 19.000 -0.092 0.000 0.842 76 A HN 0.682 nan 8.150 nan 0.000 0.460 77 Y N -1.040 119.248 120.300 -0.020 0.000 2.457 77 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 77 Y C 0.181 176.072 175.900 -0.016 0.000 0.994 77 Y CA -1.068 57.023 58.100 -0.015 0.000 1.031 77 Y CB 1.336 39.788 38.460 -0.014 0.000 1.246 77 Y HN 0.384 nan 8.280 nan 0.000 0.449 78 E N 1.252 121.529 120.200 0.127 0.000 2.451 78 E HA 0.020 4.370 4.350 -0.000 0.000 0.256 78 E C 0.066 176.701 176.600 0.058 0.000 1.294 78 E CA -0.142 56.296 56.400 0.065 0.000 1.005 78 E CB 0.639 30.366 29.700 0.045 0.000 0.990 78 E HN 0.657 nan 8.360 nan 0.000 0.505 79 N N 0.549 119.268 118.700 0.032 0.000 2.324 79 N HA -0.088 4.652 4.740 -0.000 0.000 0.192 79 N C -0.004 175.516 175.510 0.017 0.000 1.046 79 N CA 0.409 53.472 53.050 0.021 0.000 0.898 79 N CB -0.071 38.422 38.487 0.011 0.000 1.079 79 N HN 0.404 nan 8.380 nan 0.000 0.456 80 D N 1.589 121.998 120.400 0.014 0.000 2.389 80 D HA 0.170 4.810 4.640 -0.000 0.000 0.263 80 D C -0.080 176.228 176.300 0.014 0.000 1.255 80 D CA 0.869 54.875 54.000 0.010 0.000 0.914 80 D CB 0.098 40.903 40.800 0.008 0.000 1.116 80 D HN 0.168 nan 8.370 nan 0.000 0.502 81 R N 0.000 120.506 120.500 0.010 0.000 0.000 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 R CA 0.000 56.105 56.100 0.008 0.000 0.000 81 R CB 0.000 30.310 30.300 0.017 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000