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 3kiu_1_p DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 1.410 121.332 119.914 0.012 0.000 2.999 2 V HA 0.536 4.657 4.120 0.000 0.000 0.307 2 V C -0.329 175.752 176.094 -0.022 0.000 1.084 2 V CA 0.482 62.773 62.300 -0.016 0.000 1.155 2 V CB 0.556 32.372 31.823 -0.012 0.000 0.975 2 V HN 0.929 nan 8.190 nan 0.000 0.490 3 K N 3.964 124.331 120.400 -0.055 0.000 2.508 3 K HA 0.611 4.931 4.320 0.000 0.000 0.260 3 K C -1.776 174.782 176.600 -0.070 0.000 0.949 3 K CA -0.827 55.436 56.287 -0.041 0.000 0.834 3 K CB 2.199 34.685 32.500 -0.023 0.000 1.365 3 K HN 0.590 nan 8.250 nan 0.000 0.437 4 I N 3.212 123.758 120.570 -0.041 0.000 2.328 4 I HA 0.354 4.524 4.170 0.000 0.000 0.287 4 I C 0.111 176.207 176.117 -0.035 0.000 1.012 4 I CA -0.180 61.091 61.300 -0.049 0.000 1.195 4 I CB 0.795 38.788 38.000 -0.011 0.000 1.350 4 I HN 0.556 nan 8.210 nan 0.000 0.464 5 R N 4.398 124.872 120.500 -0.043 0.000 2.929 5 R HA 0.785 5.125 4.340 0.000 0.000 0.259 5 R C -1.682 174.611 176.300 -0.012 0.000 1.141 5 R CA -1.044 55.038 56.100 -0.029 0.000 0.991 5 R CB 0.798 31.088 30.300 -0.016 0.000 1.287 5 R HN 0.132 nan 8.270 nan 0.000 0.450 6 L N 0.773 122.006 121.223 0.017 0.000 2.307 6 L HA 0.648 4.988 4.340 0.000 0.000 0.282 6 L C -0.447 176.519 176.870 0.160 0.000 1.051 6 L CA -0.350 54.559 54.840 0.114 0.000 0.804 6 L CB 1.647 43.755 42.059 0.083 0.000 1.197 6 L HN 0.856 nan 8.230 nan 0.000 0.431 7 A N 3.762 126.676 122.820 0.158 0.000 2.409 7 A HA 0.562 4.882 4.320 0.000 0.000 0.300 7 A C 0.064 177.482 177.584 -0.276 0.000 1.273 7 A CA -0.701 51.311 52.037 -0.043 0.000 0.774 7 A CB 0.308 19.282 19.000 -0.042 0.000 1.144 7 A HN 0.684 nan 8.150 nan 0.000 0.472 8 R N 1.228 121.540 120.500 -0.313 0.000 2.697 8 R HA 0.347 4.687 4.340 0.000 0.000 0.265 8 R C -0.851 175.015 176.300 -0.723 0.000 1.009 8 R CA 1.187 56.967 56.100 -0.533 0.000 1.099 8 R CB 0.170 30.189 30.300 -0.468 0.000 0.965 8 R HN 0.619 nan 8.270 nan 0.000 0.428 9 F N 0.045 119.929 119.950 -0.111 0.000 3.918 9 F HA 0.433 4.960 4.527 0.000 0.000 0.324 9 F C 1.221 176.989 175.800 -0.052 0.000 1.247 9 F CA 0.308 58.285 58.000 -0.039 0.000 0.926 9 F CB -0.247 38.763 39.000 0.016 0.000 1.731 9 F HN 0.742 nan 8.300 nan 0.000 0.512 10 G N 0.700 109.615 108.800 0.191 0.000 2.596 10 G HA2 -0.112 3.848 3.960 0.000 0.000 0.295 10 G HA3 -0.112 3.848 3.960 0.000 0.000 0.295 10 G C -0.207 174.704 174.900 0.019 0.000 1.240 10 G CA 0.160 45.262 45.100 0.004 0.000 0.985 10 G HN 0.800 nan 8.290 nan 0.000 0.555 11 S N -0.871 114.840 115.700 0.019 0.000 2.740 11 S HA 0.588 5.058 4.470 0.000 0.000 0.300 11 S C -0.048 174.550 174.600 -0.004 0.000 1.147 11 S CA -0.148 58.056 58.200 0.006 0.000 0.871 11 S CB 1.730 64.934 63.200 0.007 0.000 1.173 11 S HN 0.830 nan 8.310 nan 0.000 0.510 12 K N 1.051 121.430 120.400 -0.035 0.000 2.448 12 K HA -0.001 4.319 4.320 0.000 0.000 0.278 12 K C -0.585 175.995 176.600 -0.032 0.000 1.009 12 K CA 0.393 56.608 56.287 -0.120 0.000 0.995 12 K CB -0.046 32.359 32.500 -0.160 0.000 0.917 12 K HN 0.744 nan 8.250 nan 0.000 0.481 13 H N 0.781 119.857 119.070 0.011 0.000 2.770 13 H HA -0.206 4.351 4.556 0.000 0.000 0.309 13 H C -0.908 174.437 175.328 0.028 0.000 1.206 13 H CA 1.218 57.275 56.048 0.015 0.000 1.147 13 H CB -1.329 28.439 29.762 0.011 0.000 1.422 13 H HN 0.737 nan 8.280 nan 0.000 0.420 14 N N -0.566 118.208 118.700 0.124 0.000 3.091 14 N HA 0.145 4.885 4.740 0.000 0.000 0.185 14 N C -3.087 172.537 175.510 0.190 0.000 1.398 14 N CA -0.777 52.364 53.050 0.152 0.000 0.938 14 N CB 0.839 39.413 38.487 0.145 0.000 1.605 14 N HN -0.090 nan 8.380 nan 0.000 0.597 15 P HA 0.232 nan 4.420 nan 0.000 0.269 15 P C -1.008 176.255 177.300 -0.062 0.000 1.209 15 P CA 0.412 63.479 63.100 -0.054 0.000 0.776 15 P CB 0.438 32.109 31.700 -0.048 0.000 0.876 16 H N 0.656 119.628 119.070 -0.163 0.000 2.941 16 H HA 0.262 4.819 4.556 0.000 0.000 0.291 16 H C -0.778 174.608 175.328 0.098 0.000 1.361 16 H CA -0.267 55.801 56.048 0.035 0.000 1.606 16 H CB -0.512 29.289 29.762 0.065 0.000 1.848 16 H HN 0.294 nan 8.280 nan 0.000 0.601 17 Y N 0.655 121.117 120.300 0.271 0.000 2.357 17 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 17 Y C 0.959 177.089 175.900 0.384 0.000 1.260 17 Y CA -0.307 57.967 58.100 0.290 0.000 1.425 17 Y CB 0.755 39.380 38.460 0.274 0.000 1.326 17 Y HN 0.327 nan 8.280 nan 0.000 0.580 18 R N 2.117 122.921 120.500 0.507 0.000 2.412 18 R HA 0.393 4.733 4.340 0.000 0.000 0.304 18 R C -1.487 174.931 176.300 0.197 0.000 1.066 18 R CA -0.826 55.515 56.100 0.402 0.000 0.923 18 R CB 0.300 30.903 30.300 0.504 0.000 1.156 18 R HN 0.631 nan 8.270 nan 0.000 0.513 19 I N 3.577 124.233 120.570 0.143 0.000 2.845 19 I HA -0.036 4.134 4.170 0.000 0.000 0.296 19 I C 0.193 176.257 176.117 -0.088 0.000 1.216 19 I CA 0.972 62.284 61.300 0.019 0.000 1.438 19 I CB 0.941 38.934 38.000 -0.013 0.000 1.342 19 I HN 0.305 nan 8.210 nan 0.000 0.577 20 V N 6.882 126.718 119.914 -0.130 0.000 3.177 20 V HA 0.443 4.563 4.120 0.000 0.000 0.287 20 V C -1.489 174.489 176.094 -0.193 0.000 1.465 20 V CA -0.876 61.279 62.300 -0.241 0.000 1.020 20 V CB 2.356 33.866 31.823 -0.522 0.000 1.152 20 V HN 0.452 nan 8.190 nan 0.000 0.448 21 V N 5.226 124.980 119.914 -0.266 0.000 2.432 21 V HA 0.901 5.021 4.120 0.000 0.000 0.275 21 V C -0.077 175.863 176.094 -0.256 0.000 1.043 21 V CA 1.293 63.382 62.300 -0.351 0.000 0.925 21 V CB 1.197 32.533 31.823 -0.812 0.000 0.985 21 V HN 1.372 nan 8.190 nan 0.000 0.466 22 T N 4.083 118.536 114.554 -0.170 0.000 2.749 22 T HA 0.239 4.589 4.350 0.000 0.000 0.310 22 T C -1.392 173.270 174.700 -0.064 0.000 1.496 22 T CA -0.581 61.471 62.100 -0.080 0.000 1.006 22 T CB 1.610 70.490 68.868 0.020 0.000 1.457 22 T HN 0.912 nan 8.240 nan 0.000 0.497 23 D N 1.108 121.487 120.400 -0.034 0.000 2.382 23 D HA 0.358 4.998 4.640 0.000 0.000 0.245 23 D C 1.342 177.637 176.300 -0.008 0.000 1.120 23 D CA 0.432 54.421 54.000 -0.018 0.000 0.890 23 D CB 1.721 42.517 40.800 -0.006 0.000 1.201 23 D HN 0.673 nan 8.370 nan 0.000 0.433 24 A N 5.316 128.132 122.820 -0.006 0.000 1.908 24 A HA -0.204 4.117 4.320 0.000 0.000 0.218 24 A C 1.984 179.569 177.584 0.002 0.000 1.181 24 A CA 1.172 53.208 52.037 -0.002 0.000 0.627 24 A CB -0.262 18.738 19.000 0.000 0.000 0.818 24 A HN 0.737 nan 8.150 nan 0.000 0.445 25 R N -0.829 119.672 120.500 0.003 0.000 2.357 25 R HA 0.029 4.369 4.340 0.000 0.000 0.202 25 R C 0.660 176.963 176.300 0.005 0.000 1.047 25 R CA 0.068 56.170 56.100 0.004 0.000 1.034 25 R CB -0.178 30.125 30.300 0.005 0.000 0.875 25 R HN 0.283 nan 8.270 nan 0.000 0.473 26 R N 1.992 122.496 120.500 0.006 0.000 2.738 26 R HA 0.128 4.469 4.340 0.000 0.000 0.275 26 R C 0.482 176.788 176.300 0.010 0.000 1.121 26 R CA 0.241 56.347 56.100 0.010 0.000 1.207 26 R CB 0.408 30.718 30.300 0.017 0.000 1.141 26 R HN 0.051 nan 8.270 nan 0.000 0.571 27 K N 0.770 121.176 120.400 0.011 0.000 2.098 27 K HA 0.173 4.493 4.320 0.000 0.000 0.244 27 K C 1.230 177.835 176.600 0.009 0.000 1.014 27 K CA -0.569 55.722 56.287 0.007 0.000 0.917 27 K CB 0.941 33.442 32.500 0.003 0.000 1.072 27 K HN 0.384 nan 8.250 nan 0.000 0.477 28 R N 1.038 121.535 120.500 -0.005 0.000 2.127 28 R HA -0.148 4.192 4.340 0.000 0.000 0.219 28 R C 0.660 176.941 176.300 -0.031 0.000 1.133 28 R CA 2.155 58.246 56.100 -0.016 0.000 0.890 28 R CB -0.307 29.974 30.300 -0.032 0.000 0.804 28 R HN 0.573 nan 8.270 nan 0.000 0.443 29 D N 0.447 120.797 120.400 -0.084 0.000 2.348 29 D HA 0.087 4.727 4.640 0.000 0.000 0.248 29 D C 0.292 176.603 176.300 0.019 0.000 1.142 29 D CA 0.780 54.700 54.000 -0.135 0.000 0.904 29 D CB -0.259 40.423 40.800 -0.196 0.000 0.901 29 D HN 0.445 nan 8.370 nan 0.000 0.523 30 G N 0.272 109.094 108.800 0.037 0.000 2.616 30 G HA2 0.072 4.032 3.960 0.000 0.000 0.268 30 G HA3 0.072 4.032 3.960 0.000 0.000 0.268 30 G C -0.011 174.924 174.900 0.058 0.000 1.213 30 G CA -0.771 44.355 45.100 0.042 0.000 0.926 30 G HN 0.074 nan 8.290 nan 0.000 0.523 31 K N 0.245 120.637 120.400 -0.013 0.000 2.437 31 K HA 0.014 4.334 4.320 0.000 0.000 0.277 31 K C -0.558 176.018 176.600 -0.039 0.000 1.073 31 K CA 0.149 56.372 56.287 -0.107 0.000 1.105 31 K CB -0.198 32.247 32.500 -0.091 0.000 0.881 31 K HN 0.502 nan 8.250 nan 0.000 0.475 32 Y N 2.966 123.282 120.300 0.027 0.000 2.419 32 Y HA 0.289 4.839 4.550 0.000 0.000 0.328 32 Y C 1.046 176.926 175.900 -0.033 0.000 1.162 32 Y CA -1.541 56.555 58.100 -0.007 0.000 1.174 32 Y CB 0.529 38.997 38.460 0.014 0.000 1.228 32 Y HN 0.254 nan 8.280 nan 0.000 0.473 33 I N 0.326 120.984 120.570 0.147 0.000 2.142 33 I HA -0.097 4.073 4.170 0.000 0.000 0.240 33 I C 0.616 176.801 176.117 0.115 0.000 1.078 33 I CA 1.444 62.761 61.300 0.029 0.000 1.343 33 I CB -0.920 36.968 38.000 -0.186 0.000 1.046 33 I HN 0.892 nan 8.210 nan 0.000 0.405 34 E N 0.648 120.923 120.200 0.124 0.000 2.381 34 E HA 0.180 4.530 4.350 0.000 0.000 0.286 34 E C -0.969 175.634 176.600 0.004 0.000 0.960 34 E CA -0.618 55.874 56.400 0.154 0.000 0.793 34 E CB 2.125 31.908 29.700 0.138 0.000 1.225 34 E HN 0.076 nan 8.360 nan 0.000 0.420 35 K N 5.227 125.640 120.400 0.022 0.000 2.276 35 K HA 0.328 4.649 4.320 0.000 0.000 0.283 35 K C 0.125 176.703 176.600 -0.036 0.000 1.044 35 K CA -0.334 55.847 56.287 -0.176 0.000 0.944 35 K CB 0.402 32.842 32.500 -0.099 0.000 1.012 35 K HN 0.534 nan 8.250 nan 0.000 0.472 36 I N 1.186 121.721 120.570 -0.059 0.000 2.953 36 I HA 0.476 4.646 4.170 0.000 0.000 0.325 36 I C -0.211 175.875 176.117 -0.052 0.000 1.421 36 I CA -0.607 60.688 61.300 -0.009 0.000 0.845 36 I CB 0.757 38.783 38.000 0.044 0.000 2.186 36 I HN 0.794 nan 8.210 nan 0.000 0.604 37 G N 2.062 110.817 108.800 -0.074 0.000 2.650 37 G HA2 -0.109 3.852 3.960 0.000 0.000 0.686 37 G HA3 -0.109 3.852 3.960 0.000 0.000 0.686 37 G C -0.972 173.891 174.900 -0.062 0.000 1.205 37 G CA -0.385 44.604 45.100 -0.185 0.000 0.781 37 G HN 0.670 nan 8.290 nan 0.000 0.648 38 Y N -1.124 119.235 120.300 0.099 0.000 2.780 38 Y HA 0.916 5.466 4.550 0.000 0.000 0.340 38 Y C 0.144 176.213 175.900 0.282 0.000 1.216 38 Y CA -1.756 56.450 58.100 0.177 0.000 1.245 38 Y CB 0.786 39.340 38.460 0.157 0.000 1.492 38 Y HN 1.678 nan 8.280 nan 0.000 0.660 39 Y N 0.275 120.868 120.300 0.488 0.000 2.131 39 Y HA 0.182 4.732 4.550 0.000 0.000 0.313 39 Y C -2.211 173.894 175.900 0.343 0.000 1.296 39 Y CA -1.626 56.683 58.100 0.348 0.000 1.481 39 Y CB 0.305 38.892 38.460 0.213 0.000 1.301 39 Y HN 0.786 nan 8.280 nan 0.000 0.382 40 D N 9.140 129.460 120.400 -0.134 0.000 2.411 40 D HA 0.344 4.984 4.640 0.000 0.000 0.225 40 D C -1.992 173.919 176.300 -0.648 0.000 1.156 40 D CA -2.385 51.399 54.000 -0.359 0.000 0.874 40 D CB 1.557 42.280 40.800 -0.128 0.000 1.034 40 D HN 0.375 nan 8.370 nan 0.000 0.502 41 P HA 0.013 nan 4.420 nan 0.000 0.258 41 P C 0.508 177.658 177.300 -0.250 0.000 1.319 41 P CA 0.284 63.051 63.100 -0.555 0.000 0.785 41 P CB 0.326 31.962 31.700 -0.106 0.000 1.252 42 R N -0.525 119.811 120.500 -0.274 0.000 2.517 42 R HA 0.130 4.470 4.340 0.000 0.000 0.265 42 R C 0.172 176.316 176.300 -0.261 0.000 0.921 42 R CA -0.233 55.736 56.100 -0.219 0.000 1.054 42 R CB 0.308 30.517 30.300 -0.152 0.000 1.340 42 R HN -0.138 nan 8.270 nan 0.000 0.551 43 K N 0.190 120.433 120.400 -0.261 0.000 3.129 43 K HA -0.147 4.173 4.320 0.000 0.000 0.273 43 K C 0.670 177.212 176.600 -0.097 0.000 1.123 43 K CA 1.232 57.360 56.287 -0.265 0.000 0.800 43 K CB -2.437 29.612 32.500 -0.753 0.000 1.238 43 K HN 0.441 nan 8.250 nan 0.000 0.492 44 T N -3.615 110.914 114.554 -0.041 0.000 3.139 44 T HA -0.042 4.309 4.350 0.000 0.000 0.267 44 T C 0.741 175.469 174.700 0.047 0.000 1.164 44 T CA 1.060 63.161 62.100 0.002 0.000 1.075 44 T CB 0.105 68.993 68.868 0.033 0.000 0.904 44 T HN 0.360 nan 8.240 nan 0.000 0.540 45 T N 0.870 115.478 114.554 0.090 0.000 2.868 45 T HA 0.459 4.809 4.350 0.000 0.000 0.306 45 T C -2.376 172.442 174.700 0.196 0.000 1.224 45 T CA -1.676 60.496 62.100 0.120 0.000 1.012 45 T CB 2.128 71.067 68.868 0.118 0.000 1.221 45 T HN -0.232 nan 8.240 nan 0.000 0.499 46 P HA 0.031 nan 4.420 nan 0.000 0.229 46 P C -0.133 177.316 177.300 0.248 0.000 1.150 46 P CA 0.923 64.143 63.100 0.200 0.000 0.765 46 P CB 0.217 31.990 31.700 0.123 0.000 0.783 47 D N 0.203 120.751 120.400 0.246 0.000 2.389 47 D HA 0.087 4.728 4.640 0.000 0.000 0.256 47 D C -0.171 176.285 176.300 0.260 0.000 1.239 47 D CA -0.513 53.594 54.000 0.179 0.000 0.925 47 D CB 0.701 41.590 40.800 0.148 0.000 1.145 47 D HN 0.139 nan 8.370 nan 0.000 0.542 48 W N 4.643 126.025 121.300 0.138 0.000 2.693 48 W HA 0.491 5.151 4.660 0.000 0.000 0.415 48 W C -1.165 175.488 176.519 0.224 0.000 0.932 48 W CA -0.724 56.692 57.345 0.118 0.000 2.200 48 W CB -0.154 29.312 29.460 0.009 0.000 1.188 48 W HN 0.164 nan 8.180 nan 0.000 0.665 49 L N 1.983 123.176 121.223 -0.050 0.000 3.206 49 L HA 0.470 4.811 4.340 0.000 0.000 0.260 49 L C -1.690 175.039 176.870 -0.235 0.000 0.959 49 L CA -0.433 54.356 54.840 -0.085 0.000 1.061 49 L CB 1.531 43.384 42.059 -0.343 0.000 1.760 49 L HN -0.064 nan 8.230 nan 0.000 0.495 50 K N 3.887 124.065 120.400 -0.370 0.000 2.525 50 K HA 0.831 5.151 4.320 0.000 0.000 0.254 50 K C -2.227 174.158 176.600 -0.358 0.000 0.934 50 K CA -0.474 55.535 56.287 -0.462 0.000 0.802 50 K CB 2.455 34.428 32.500 -0.879 0.000 1.295 50 K HN 0.421 nan 8.250 nan 0.000 0.433 51 V N 3.391 123.173 119.914 -0.220 0.000 2.577 51 V HA 0.101 4.221 4.120 0.000 0.000 0.294 51 V C -0.559 175.482 176.094 -0.088 0.000 1.052 51 V CA -1.030 61.187 62.300 -0.138 0.000 0.891 51 V CB 1.545 33.313 31.823 -0.092 0.000 1.017 51 V HN 0.764 nan 8.190 nan 0.000 0.436 52 D N 4.103 124.463 120.400 -0.066 0.000 2.606 52 D HA -0.009 4.631 4.640 0.000 0.000 0.234 52 D C 1.482 177.777 176.300 -0.010 0.000 1.140 52 D CA 0.340 54.321 54.000 -0.031 0.000 1.182 52 D CB 0.754 41.551 40.800 -0.006 0.000 1.130 52 D HN 0.495 nan 8.370 nan 0.000 0.485 53 V N 0.750 120.651 119.914 -0.021 0.000 2.636 53 V HA -0.234 3.886 4.120 0.000 0.000 0.258 53 V C 2.020 178.107 176.094 -0.012 0.000 1.092 53 V CA 1.288 63.578 62.300 -0.016 0.000 1.110 53 V CB -0.414 31.397 31.823 -0.020 0.000 0.685 53 V HN 0.261 nan 8.190 nan 0.000 0.481 54 E N 0.877 121.071 120.200 -0.010 0.000 2.017 54 E HA -0.159 4.191 4.350 0.000 0.000 0.193 54 E C 2.517 179.118 176.600 0.001 0.000 0.997 54 E CA 1.629 58.022 56.400 -0.013 0.000 0.804 54 E CB -0.275 29.413 29.700 -0.020 0.000 0.757 54 E HN 0.618 nan 8.360 nan 0.000 0.448 55 R N 0.216 120.726 120.500 0.017 0.000 2.057 55 R HA 0.012 4.352 4.340 0.000 0.000 0.229 55 R C 2.388 178.777 176.300 0.149 0.000 1.136 55 R CA 0.976 57.104 56.100 0.046 0.000 0.952 55 R CB -0.735 29.620 30.300 0.091 0.000 0.848 55 R HN 0.123 nan 8.270 nan 0.000 0.430 56 A N 1.872 124.780 122.820 0.147 0.000 1.929 56 A HA -0.275 4.045 4.320 0.000 0.000 0.221 56 A C 2.265 179.898 177.584 0.082 0.000 1.211 56 A CA 1.900 54.026 52.037 0.148 0.000 0.657 56 A CB -0.587 18.443 19.000 0.050 0.000 0.827 56 A HN 0.294 nan 8.150 nan 0.000 0.462 57 R N -2.464 118.038 120.500 0.004 0.000 2.073 57 R HA -0.157 4.183 4.340 0.000 0.000 0.234 57 R C 2.187 178.456 176.300 -0.051 0.000 1.134 57 R CA 1.676 57.737 56.100 -0.066 0.000 0.952 57 R CB -0.684 29.571 30.300 -0.075 0.000 0.850 57 R HN 0.731 nan 8.270 nan 0.000 0.433 58 Y N 0.551 120.758 120.300 -0.157 0.000 1.977 58 Y HA -0.351 4.200 4.550 0.000 0.000 0.264 58 Y C 1.857 177.601 175.900 -0.260 0.000 1.167 58 Y CA 1.944 59.882 58.100 -0.269 0.000 1.102 58 Y CB -0.845 37.354 38.460 -0.436 0.000 0.948 58 Y HN 0.090 nan 8.280 nan 0.000 0.489 59 W N 0.344 121.695 121.300 0.085 0.000 2.336 59 W HA -0.246 4.414 4.660 0.000 0.000 0.277 59 W C 2.106 178.533 176.519 -0.154 0.000 1.211 59 W CA 1.148 58.475 57.345 -0.031 0.000 1.187 59 W CB -0.385 29.132 29.460 0.096 0.000 1.132 59 W HN 0.195 nan 8.180 nan 0.000 0.562 60 L N -0.266 120.953 121.223 -0.007 0.000 2.375 60 L HA -0.091 4.250 4.340 0.000 0.000 0.215 60 L C 2.589 179.377 176.870 -0.138 0.000 1.108 60 L CA 1.220 56.023 54.840 -0.063 0.000 0.830 60 L CB -0.706 41.283 42.059 -0.115 0.000 0.959 60 L HN -0.054 nan 8.230 nan 0.000 0.457 61 S N -0.463 115.088 115.700 -0.249 0.000 2.461 61 S HA -0.064 4.406 4.470 0.000 0.000 0.228 61 S C 1.511 175.941 174.600 -0.283 0.000 1.005 61 S CA 0.716 58.756 58.200 -0.267 0.000 0.942 61 S CB -0.312 62.695 63.200 -0.321 0.000 0.776 61 S HN 0.283 nan 8.310 nan 0.000 0.514 62 V N -2.213 117.493 119.914 -0.347 0.000 3.542 62 V HA 0.653 4.773 4.120 0.000 0.000 0.296 62 V C 0.983 177.033 176.094 -0.073 0.000 1.364 62 V CA -0.257 61.901 62.300 -0.237 0.000 1.118 62 V CB -1.005 30.630 31.823 -0.313 0.000 0.972 62 V HN 0.791 nan 8.190 nan 0.000 0.430 63 G N 0.305 109.071 108.800 -0.057 0.000 2.828 63 G HA2 0.312 4.272 3.960 0.000 0.000 0.262 63 G HA3 0.312 4.272 3.960 0.000 0.000 0.262 63 G C -0.218 174.707 174.900 0.043 0.000 1.033 63 G CA -0.005 45.091 45.100 -0.006 0.000 1.248 63 G HN 1.856 nan 8.290 nan 0.000 0.551 64 A N 3.195 126.048 122.820 0.054 0.000 2.466 64 A HA 0.718 5.038 4.320 0.000 0.000 0.291 64 A C 0.232 177.841 177.584 0.042 0.000 1.234 64 A CA -0.566 51.513 52.037 0.070 0.000 0.752 64 A CB 0.869 19.952 19.000 0.138 0.000 1.153 64 A HN 0.610 nan 8.150 nan 0.000 0.458 65 Q N 3.050 122.867 119.800 0.029 0.000 2.311 65 Q HA 0.282 4.622 4.340 0.000 0.000 0.272 65 Q C -2.426 173.589 176.000 0.025 0.000 1.012 65 Q CA -1.047 54.773 55.803 0.027 0.000 0.891 65 Q CB 0.928 29.678 28.738 0.020 0.000 1.201 65 Q HN 0.555 nan 8.270 nan 0.000 0.391 66 P HA 0.234 nan 4.420 nan 0.000 0.289 66 P C -0.482 176.829 177.300 0.019 0.000 1.293 66 P CA -0.468 62.650 63.100 0.031 0.000 0.897 66 P CB 1.316 33.055 31.700 0.065 0.000 1.166 67 T N 0.475 115.028 114.554 -0.002 0.000 2.589 67 T HA 0.002 4.352 4.350 0.000 0.000 0.342 67 T C 1.060 175.750 174.700 -0.016 0.000 1.044 67 T CA 0.262 62.354 62.100 -0.014 0.000 1.020 67 T CB -0.038 68.811 68.868 -0.033 0.000 1.070 67 T HN 0.424 nan 8.240 nan 0.000 0.524 68 D N 0.098 120.481 120.400 -0.030 0.000 2.269 68 D HA -0.011 4.629 4.640 0.000 0.000 0.220 68 D C 2.426 178.688 176.300 -0.063 0.000 0.962 68 D CA 1.244 55.221 54.000 -0.038 0.000 0.884 68 D CB -0.553 40.227 40.800 -0.034 0.000 1.023 68 D HN 0.662 nan 8.370 nan 0.000 0.484 69 T N -0.484 114.024 114.554 -0.076 0.000 3.035 69 T HA 0.057 4.408 4.350 0.000 0.000 0.268 69 T C 1.792 176.400 174.700 -0.153 0.000 1.109 69 T CA 1.365 63.398 62.100 -0.112 0.000 1.119 69 T CB 0.084 68.878 68.868 -0.123 0.000 0.900 69 T HN 0.023 nan 8.240 nan 0.000 0.503 70 A N 1.777 124.527 122.820 -0.116 0.000 1.843 70 A HA 0.171 4.492 4.320 0.000 0.000 0.213 70 A C 2.443 179.986 177.584 -0.069 0.000 1.202 70 A CA 1.316 53.285 52.037 -0.113 0.000 0.607 70 A CB -0.867 18.095 19.000 -0.063 0.000 0.847 70 A HN 0.551 nan 8.150 nan 0.000 0.445 71 R N -0.175 120.313 120.500 -0.019 0.000 2.159 71 R HA -0.269 4.071 4.340 0.000 0.000 0.249 71 R C 2.427 178.682 176.300 -0.076 0.000 1.136 71 R CA 2.276 58.392 56.100 0.028 0.000 0.951 71 R CB -0.415 29.881 30.300 -0.006 0.000 0.876 71 R HN 0.553 nan 8.270 nan 0.000 0.440 72 R N 0.548 120.976 120.500 -0.121 0.000 2.103 72 R HA -0.155 4.186 4.340 0.000 0.000 0.234 72 R C 2.354 178.579 176.300 -0.124 0.000 1.132 72 R CA 2.119 58.135 56.100 -0.141 0.000 0.925 72 R CB -0.569 29.663 30.300 -0.114 0.000 0.842 72 R HN 0.366 nan 8.270 nan 0.000 0.430 73 L N 1.087 122.215 121.223 -0.160 0.000 2.456 73 L HA -0.217 4.123 4.340 0.000 0.000 0.225 73 L C 1.873 178.684 176.870 -0.098 0.000 1.142 73 L CA 0.672 55.394 54.840 -0.197 0.000 0.796 73 L CB -0.236 41.592 42.059 -0.385 0.000 0.920 73 L HN 0.290 nan 8.230 nan 0.000 0.446 74 L N -1.544 119.675 121.223 -0.008 0.000 2.362 74 L HA 0.039 4.379 4.340 0.000 0.000 0.204 74 L C 2.540 179.516 176.870 0.176 0.000 1.060 74 L CA 0.924 55.844 54.840 0.133 0.000 0.827 74 L CB -0.519 41.728 42.059 0.313 0.000 1.027 74 L HN 0.034 nan 8.230 nan 0.000 0.474 75 R N 0.036 120.526 120.500 -0.016 0.000 2.096 75 R HA -0.201 4.139 4.340 0.000 0.000 0.235 75 R C 2.169 178.432 176.300 -0.061 0.000 1.127 75 R CA 1.567 57.557 56.100 -0.183 0.000 0.968 75 R CB -0.103 29.905 30.300 -0.486 0.000 0.861 75 R HN 0.404 nan 8.270 nan 0.000 0.440 76 Q N -0.516 119.246 119.800 -0.062 0.000 2.364 76 Q HA -0.054 4.286 4.340 0.000 0.000 0.207 76 Q C 0.545 176.522 176.000 -0.037 0.000 0.970 76 Q CA 1.271 57.053 55.803 -0.035 0.000 0.888 76 Q CB 0.199 28.924 28.738 -0.021 0.000 0.951 76 Q HN 0.415 nan 8.270 nan 0.000 0.469 77 A N -0.192 122.611 122.820 -0.028 0.000 2.594 77 A HA 0.448 4.768 4.320 0.000 0.000 0.287 77 A C 0.560 178.152 177.584 0.014 0.000 1.227 77 A CA 0.133 52.146 52.037 -0.039 0.000 0.952 77 A CB -0.041 18.919 19.000 -0.066 0.000 1.161 77 A HN 0.334 nan 8.150 nan 0.000 0.524 78 G N -0.453 108.373 108.800 0.043 0.000 2.381 78 G HA2 -0.074 3.887 3.960 0.000 0.000 0.206 78 G HA3 -0.074 3.887 3.960 0.000 0.000 0.206 78 G C 0.387 175.362 174.900 0.125 0.000 0.274 78 G CA 0.528 45.681 45.100 0.090 0.000 1.035 78 G HN 0.964 nan 8.290 nan 0.000 0.449 79 V N 2.012 122.083 119.914 0.262 0.000 3.497 79 V HA 0.205 4.325 4.120 0.000 0.000 0.272 79 V C 1.701 177.827 176.094 0.055 0.000 1.474 79 V CA 0.556 62.920 62.300 0.107 0.000 1.025 79 V CB -0.226 31.599 31.823 0.003 0.000 0.820 79 V HN 0.550 nan 8.190 nan 0.000 0.437 80 F N 0.750 120.690 119.950 -0.017 0.000 2.754 80 F HA 0.336 4.863 4.527 0.000 0.000 0.297 80 F C 1.392 177.184 175.800 -0.013 0.000 1.122 80 F CA -0.567 57.425 58.000 -0.014 0.000 1.400 80 F CB -0.165 38.827 39.000 -0.015 0.000 1.117 80 F HN -0.035 nan 8.300 nan 0.000 0.587 81 R N 3.023 123.631 120.500 0.181 0.000 2.457 81 R HA -0.030 4.310 4.340 0.000 0.000 0.335 81 R C 1.229 177.562 176.300 0.055 0.000 1.003 81 R CA 0.057 56.212 56.100 0.092 0.000 1.003 81 R CB 0.220 30.559 30.300 0.065 0.000 0.950 81 R HN 0.288 nan 8.270 nan 0.000 0.428 82 Q N 3.421 123.248 119.800 0.045 0.000 2.280 82 Q HA 0.069 4.409 4.340 0.000 0.000 0.201 82 Q C -0.617 175.392 176.000 0.016 0.000 0.890 82 Q CA -0.043 55.773 55.803 0.023 0.000 0.947 82 Q CB 0.299 29.049 28.738 0.019 0.000 1.081 82 Q HN 0.621 nan 8.270 nan 0.000 0.502 83 E N 0.000 120.211 120.200 0.019 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.705 29.700 0.009 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440