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 3ofa_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.287 176.300 -0.022 0.000 0.893 2 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 2 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 3 S N 0.029 115.720 115.700 -0.015 0.000 5.830 3 S HA 0.184 4.654 4.470 0.000 0.000 0.119 3 S C 0.681 175.278 174.600 -0.005 0.000 1.116 3 S CA 0.014 58.207 58.200 -0.011 0.000 1.371 3 S CB -0.236 62.957 63.200 -0.012 0.000 2.079 3 S HN 0.008 nan 8.310 nan 0.000 0.649 4 L N 2.635 123.863 121.223 0.007 0.000 2.263 4 L HA -0.015 4.325 4.340 0.000 0.000 0.216 4 L C 1.203 178.081 176.870 0.013 0.000 1.111 4 L CA 1.708 56.557 54.840 0.015 0.000 0.773 4 L CB -0.932 41.158 42.059 0.051 0.000 0.906 4 L HN 0.441 nan 8.230 nan 0.000 0.439 5 K N -1.874 118.532 120.400 0.010 0.000 9.450 5 K HA -0.269 4.051 4.320 0.000 0.000 0.442 5 K C 0.513 177.122 176.600 0.014 0.000 0.533 5 K CA 1.814 58.105 56.287 0.007 0.000 1.573 5 K CB -1.273 31.227 32.500 0.001 0.000 0.795 5 K HN -0.036 nan 8.250 nan 0.000 1.113 6 K N 2.428 122.838 120.400 0.017 0.000 2.265 6 K HA 0.349 4.669 4.320 0.000 0.000 0.242 6 K C -0.227 176.398 176.600 0.041 0.000 1.137 6 K CA 0.862 57.163 56.287 0.023 0.000 1.082 6 K CB 0.541 33.051 32.500 0.017 0.000 1.731 6 K HN 0.682 nan 8.250 nan 0.000 0.392 7 G N 3.519 112.351 108.800 0.052 0.000 3.445 7 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 7 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 7 G C -2.686 172.290 174.900 0.126 0.000 1.113 7 G CA -1.215 43.937 45.100 0.086 0.000 0.974 7 G HN 0.206 nan 8.290 nan 0.000 0.492 8 P HA 0.533 nan 4.420 nan 0.000 0.273 8 P C -0.318 177.159 177.300 0.295 0.000 1.252 8 P CA -0.157 63.060 63.100 0.194 0.000 0.809 8 P CB 0.318 32.139 31.700 0.202 0.000 1.017 9 F N 0.583 120.593 119.950 0.099 0.000 2.561 9 F HA 0.627 5.154 4.527 0.000 0.000 0.313 9 F C -0.942 174.875 175.800 0.029 0.000 1.126 9 F CA -0.806 57.227 58.000 0.055 0.000 0.918 9 F CB 1.114 40.130 39.000 0.027 0.000 1.199 9 F HN 0.195 nan 8.300 nan 0.000 0.444 10 I N 1.963 121.988 120.570 -0.908 0.000 2.752 10 I HA 0.514 4.684 4.170 0.000 0.000 0.295 10 I C -1.228 174.267 176.117 -1.038 0.000 1.219 10 I CA -0.882 59.945 61.300 -0.789 0.000 1.030 10 I CB 1.885 39.574 38.000 -0.518 0.000 1.259 10 I HN 0.322 nan 8.210 nan 0.000 0.423 11 D N 3.667 123.632 120.400 -0.724 0.000 2.390 11 D HA 0.194 4.834 4.640 0.000 0.000 0.236 11 D C 1.040 176.985 176.300 -0.592 0.000 1.189 11 D CA 0.036 53.661 54.000 -0.625 0.000 0.887 11 D CB 1.419 41.840 40.800 -0.632 0.000 1.198 11 D HN 0.588 nan 8.370 nan 0.000 0.444 12 L N 0.996 121.927 121.223 -0.488 0.000 2.034 12 L HA -0.156 4.184 4.340 0.000 0.000 0.203 12 L C 2.424 179.132 176.870 -0.271 0.000 1.074 12 L CA 0.747 55.407 54.840 -0.300 0.000 0.748 12 L CB -0.573 41.409 42.059 -0.128 0.000 0.905 12 L HN 0.573 nan 8.230 nan 0.000 0.439 13 H N -0.110 118.934 119.070 -0.042 0.000 2.390 13 H HA -0.237 4.319 4.556 0.000 0.000 0.298 13 H C 2.156 177.472 175.328 -0.020 0.000 1.106 13 H CA 1.738 57.777 56.048 -0.015 0.000 1.297 13 H CB -0.564 29.209 29.762 0.019 0.000 1.375 13 H HN 0.301 nan 8.280 nan 0.000 0.509 14 L N 0.922 122.046 121.223 -0.165 0.000 2.131 14 L HA -0.020 4.320 4.340 0.000 0.000 0.206 14 L C 2.382 179.175 176.870 -0.129 0.000 1.087 14 L CA 0.955 55.756 54.840 -0.065 0.000 0.767 14 L CB -0.764 41.234 42.059 -0.101 0.000 0.917 14 L HN 0.205 nan 8.230 nan 0.000 0.441 15 L N -0.240 120.853 121.223 -0.218 0.000 2.131 15 L HA -0.166 4.174 4.340 0.000 0.000 0.210 15 L C 2.359 179.150 176.870 -0.132 0.000 1.092 15 L CA 1.736 56.442 54.840 -0.223 0.000 0.759 15 L CB -0.784 41.105 42.059 -0.285 0.000 0.903 15 L HN 0.293 nan 8.230 nan 0.000 0.435 16 K N -0.580 119.769 120.400 -0.085 0.000 2.097 16 K HA -0.131 4.189 4.320 0.000 0.000 0.205 16 K C 1.972 178.557 176.600 -0.025 0.000 1.050 16 K CA 1.279 57.542 56.287 -0.040 0.000 0.938 16 K CB -0.069 32.427 32.500 -0.007 0.000 0.718 16 K HN 0.322 nan 8.250 nan 0.000 0.442 17 K N 0.477 120.868 120.400 -0.015 0.000 2.280 17 K HA -0.071 4.249 4.320 0.000 0.000 0.202 17 K C 1.773 178.355 176.600 -0.030 0.000 1.047 17 K CA 0.722 57.004 56.287 -0.008 0.000 0.942 17 K CB 0.163 32.670 32.500 0.013 0.000 0.739 17 K HN -0.046 nan 8.250 nan 0.000 0.457 18 V N 1.089 120.971 119.914 -0.053 0.000 2.878 18 V HA -0.087 4.033 4.120 0.000 0.000 0.250 18 V C 1.801 177.868 176.094 -0.046 0.000 1.075 18 V CA 1.313 63.577 62.300 -0.060 0.000 1.096 18 V CB 0.046 31.811 31.823 -0.096 0.000 0.724 18 V HN 0.207 nan 8.190 nan 0.000 0.467 19 E N -0.009 120.164 120.200 -0.044 0.000 2.166 19 E HA -0.057 4.293 4.350 0.000 0.000 0.192 19 E C 2.041 178.629 176.600 -0.020 0.000 0.967 19 E CA 0.445 56.828 56.400 -0.029 0.000 0.840 19 E CB -0.106 29.576 29.700 -0.030 0.000 0.795 19 E HN 0.455 nan 8.360 nan 0.000 0.470 20 K N 1.211 121.599 120.400 -0.019 0.000 2.032 20 K HA -0.034 4.286 4.320 0.000 0.000 0.209 20 K C 0.982 177.574 176.600 -0.014 0.000 1.048 20 K CA 1.171 57.450 56.287 -0.012 0.000 0.927 20 K CB -0.047 32.449 32.500 -0.008 0.000 0.712 20 K HN -0.003 nan 8.250 nan 0.000 0.441 21 A N 1.432 124.240 122.820 -0.019 0.000 3.051 21 A HA 0.248 4.569 4.320 0.000 0.000 0.257 21 A C 0.466 178.036 177.584 -0.024 0.000 1.785 21 A CA -0.076 51.948 52.037 -0.022 0.000 1.420 21 A CB -0.030 18.952 19.000 -0.030 0.000 1.063 21 A HN 0.192 nan 8.150 nan 0.000 0.630 22 V N -0.622 119.281 119.914 -0.017 0.000 4.290 22 V HA 0.052 4.172 4.120 0.000 0.000 0.159 22 V C 1.760 177.849 176.094 -0.010 0.000 1.350 22 V CA 0.804 63.096 62.300 -0.015 0.000 1.154 22 V CB 0.045 31.861 31.823 -0.011 0.000 1.236 22 V HN 0.619 nan 8.190 nan 0.000 0.608 23 E N 0.766 120.962 120.200 -0.007 0.000 2.511 23 E HA 0.016 4.366 4.350 0.000 0.000 0.196 23 E C 1.344 177.942 176.600 -0.005 0.000 1.066 23 E CA 1.050 57.447 56.400 -0.005 0.000 0.871 23 E CB 0.129 29.827 29.700 -0.003 0.000 0.863 23 E HN 0.451 nan 8.360 nan 0.000 0.520 24 S N -0.267 115.429 115.700 -0.007 0.000 2.650 24 S HA 0.450 4.920 4.470 0.000 0.000 0.240 24 S C 0.112 174.708 174.600 -0.007 0.000 1.007 24 S CA 0.078 58.274 58.200 -0.006 0.000 0.984 24 S CB 0.689 63.886 63.200 -0.006 0.000 0.910 24 S HN 0.520 nan 8.310 nan 0.000 0.509 25 G N 3.314 112.109 108.800 -0.009 0.000 2.825 25 G HA2 -0.202 3.758 3.960 0.000 0.000 0.684 25 G HA3 -0.202 3.758 3.960 0.000 0.000 0.684 25 G C -0.314 174.578 174.900 -0.015 0.000 1.528 25 G CA -0.162 44.932 45.100 -0.010 0.000 0.963 25 G HN 0.431 nan 8.290 nan 0.000 0.577 26 D N 0.660 121.049 120.400 -0.019 0.000 2.249 26 D HA 0.571 5.211 4.640 0.000 0.000 0.269 26 D C 0.929 177.219 176.300 -0.017 0.000 1.220 26 D CA 0.929 54.913 54.000 -0.027 0.000 1.016 26 D CB 0.533 41.310 40.800 -0.039 0.000 1.133 26 D HN 1.175 nan 8.370 nan 0.000 0.533 27 K N -2.145 118.244 120.400 -0.017 0.000 2.025 27 K HA 0.224 4.544 4.320 0.000 0.000 0.277 27 K C -0.438 176.159 176.600 -0.005 0.000 0.566 27 K CA -0.895 55.386 56.287 -0.009 0.000 0.450 27 K CB 0.282 32.775 32.500 -0.011 0.000 1.549 27 K HN 0.204 nan 8.250 nan 0.000 0.497 28 K N 1.411 121.806 120.400 -0.008 0.000 2.155 28 K HA 0.317 4.637 4.320 0.000 0.000 0.237 28 K C -2.323 174.267 176.600 -0.016 0.000 1.040 28 K CA -1.831 54.452 56.287 -0.007 0.000 0.912 28 K CB 0.222 32.714 32.500 -0.013 0.000 1.137 28 K HN 0.372 nan 8.250 nan 0.000 0.498 29 P HA -0.023 nan 4.420 nan 0.000 0.260 29 P C -0.615 176.657 177.300 -0.047 0.000 1.207 29 P CA 0.014 63.099 63.100 -0.025 0.000 0.780 29 P CB 0.093 31.780 31.700 -0.022 0.000 0.789 30 L N 4.577 125.775 121.223 -0.042 0.000 2.492 30 L HA 0.068 4.408 4.340 0.000 0.000 0.280 30 L C 1.536 178.369 176.870 -0.061 0.000 1.240 30 L CA 1.022 55.837 54.840 -0.041 0.000 0.831 30 L CB -0.343 41.701 42.059 -0.025 0.000 1.100 30 L HN 0.307 nan 8.230 nan 0.000 0.505 31 R N 0.516 120.970 120.500 -0.078 0.000 2.435 31 R HA 0.549 4.889 4.340 0.000 0.000 0.308 31 R C -0.918 175.320 176.300 -0.102 0.000 0.975 31 R CA -0.409 55.605 56.100 -0.144 0.000 0.867 31 R CB 1.524 31.590 30.300 -0.390 0.000 1.171 31 R HN 0.832 nan 8.270 nan 0.000 0.470 32 T N -2.041 112.461 114.554 -0.087 0.000 2.901 32 T HA 0.419 4.769 4.350 0.000 0.000 0.293 32 T C 0.460 175.061 174.700 -0.165 0.000 1.084 32 T CA -0.818 61.289 62.100 0.011 0.000 1.008 32 T CB 1.550 70.509 68.868 0.152 0.000 1.170 32 T HN 0.601 nan 8.240 nan 0.000 0.509 33 W N 0.155 121.518 121.300 0.104 0.000 3.127 33 W HA 0.255 4.915 4.660 0.000 0.000 0.344 33 W C 1.254 177.812 176.519 0.065 0.000 1.151 33 W CA -0.617 56.748 57.345 0.033 0.000 1.765 33 W CB 0.409 29.822 29.460 -0.079 0.000 1.085 33 W HN 0.623 nan 8.180 nan 0.000 0.596 34 S N 1.952 117.828 115.700 0.293 0.000 3.944 34 S HA 0.057 4.527 4.470 0.000 0.000 0.215 34 S C 1.284 175.961 174.600 0.128 0.000 1.220 34 S CA 0.019 58.342 58.200 0.205 0.000 0.950 34 S CB -0.381 62.912 63.200 0.156 0.000 1.615 34 S HN 0.200 nan 8.310 nan 0.000 0.466 35 R N 1.476 122.053 120.500 0.129 0.000 2.339 35 R HA 0.087 4.427 4.340 0.000 0.000 0.199 35 R C 1.503 177.851 176.300 0.081 0.000 1.018 35 R CA 0.578 56.733 56.100 0.091 0.000 1.036 35 R CB -0.014 30.337 30.300 0.085 0.000 0.899 35 R HN 0.499 nan 8.270 nan 0.000 0.473 36 R N 0.101 120.664 120.500 0.104 0.000 2.334 36 R HA 0.187 4.527 4.340 0.000 0.000 0.216 36 R C -0.057 176.318 176.300 0.125 0.000 0.905 36 R CA 0.020 56.194 56.100 0.123 0.000 1.064 36 R CB 0.727 31.130 30.300 0.172 0.000 1.046 36 R HN -0.080 nan 8.270 nan 0.000 0.508 37 S N 1.137 116.874 115.700 0.061 0.000 2.480 37 S HA 0.197 4.668 4.470 0.000 0.000 0.286 37 S C -0.039 174.596 174.600 0.057 0.000 1.180 37 S CA -0.401 57.798 58.200 -0.000 0.000 1.075 37 S CB 1.928 65.070 63.200 -0.097 0.000 0.996 37 S HN 0.012 nan 8.310 nan 0.000 0.487 38 T N 4.203 118.815 114.554 0.097 0.000 2.752 38 T HA 0.243 4.593 4.350 0.000 0.000 0.295 38 T C 0.677 175.527 174.700 0.249 0.000 0.923 38 T CA -0.189 62.013 62.100 0.171 0.000 1.112 38 T CB -0.304 68.684 68.868 0.200 0.000 0.884 38 T HN 0.433 nan 8.240 nan 0.000 0.525 39 I N 4.111 124.816 120.570 0.225 0.000 2.826 39 I HA 0.003 4.173 4.170 0.000 0.000 0.295 39 I C 0.233 176.567 176.117 0.361 0.000 1.213 39 I CA 0.262 61.706 61.300 0.240 0.000 1.436 39 I CB 0.095 38.215 38.000 0.200 0.000 1.348 39 I HN 0.416 nan 8.210 nan 0.000 0.570 40 F N 8.205 128.161 119.950 0.011 0.000 2.377 40 F HA 0.331 4.858 4.527 0.000 0.000 0.328 40 F C -1.279 174.521 175.800 -0.000 0.000 1.094 40 F CA -2.289 55.713 58.000 0.003 0.000 1.093 40 F CB 0.437 39.428 39.000 -0.014 0.000 1.214 40 F HN 0.298 nan 8.300 nan 0.000 0.518 41 P HA -0.159 nan 4.420 nan 0.000 0.219 41 P C 0.658 177.998 177.300 0.066 0.000 1.146 41 P CA 1.467 64.593 63.100 0.044 0.000 0.808 41 P CB -0.174 31.520 31.700 -0.010 0.000 0.779 42 N N -1.454 117.322 118.700 0.126 0.000 2.567 42 N HA -0.024 4.716 4.740 0.000 0.000 0.195 42 N C 1.220 176.762 175.510 0.054 0.000 1.242 42 N CA 0.289 53.395 53.050 0.093 0.000 0.884 42 N CB -0.456 38.109 38.487 0.130 0.000 1.007 42 N HN 0.166 nan 8.380 nan 0.000 0.450 43 M N 0.040 119.671 119.600 0.051 0.000 2.538 43 M HA 0.256 4.736 4.480 0.000 0.000 0.259 43 M C 0.210 176.479 176.300 -0.051 0.000 1.217 43 M CA -0.261 55.038 55.300 -0.001 0.000 1.131 43 M CB 0.537 33.149 32.600 0.020 0.000 1.382 43 M HN 0.075 nan 8.290 nan 0.000 0.520 44 I N 2.131 122.681 120.570 -0.034 0.000 2.906 44 I HA -0.115 4.055 4.170 0.000 0.000 0.302 44 I C 1.170 177.218 176.117 -0.115 0.000 1.220 44 I CA 1.159 62.418 61.300 -0.067 0.000 1.441 44 I CB -0.429 37.554 38.000 -0.028 0.000 1.336 44 I HN 0.684 nan 8.210 nan 0.000 0.565 45 G N 4.901 113.573 108.800 -0.213 0.000 2.142 45 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 45 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 45 G C -0.249 174.415 174.900 -0.393 0.000 1.015 45 G CA -0.258 44.675 45.100 -0.278 0.000 0.716 45 G HN 0.500 nan 8.290 nan 0.000 0.508 46 L N -1.646 119.284 121.223 -0.489 0.000 2.422 46 L HA 0.850 5.190 4.340 0.000 0.000 0.263 46 L C 1.715 178.265 176.870 -0.533 0.000 1.110 46 L CA -0.083 54.521 54.840 -0.393 0.000 1.065 46 L CB 1.581 43.515 42.059 -0.208 0.000 1.701 46 L HN 0.291 nan 8.230 nan 0.000 0.548 47 T N -3.226 111.173 114.554 -0.258 0.000 3.186 47 T HA 0.229 4.579 4.350 0.000 0.000 0.292 47 T C 0.146 174.814 174.700 -0.054 0.000 0.915 47 T CA -0.346 61.672 62.100 -0.135 0.000 0.902 47 T CB -0.338 68.507 68.868 -0.038 0.000 1.192 47 T HN 0.270 nan 8.240 nan 0.000 0.563 48 I N 2.117 122.650 120.570 -0.062 0.000 3.363 48 I HA 0.199 4.369 4.170 0.000 0.000 0.329 48 I C 0.460 176.580 176.117 0.004 0.000 1.086 48 I CA -0.535 60.751 61.300 -0.024 0.000 1.939 48 I CB -1.116 36.876 38.000 -0.014 0.000 1.112 48 I HN 0.375 nan 8.210 nan 0.000 0.415 49 A N 6.537 129.358 122.820 0.002 0.000 2.256 49 A HA 0.715 5.035 4.320 0.000 0.000 0.317 49 A C -0.167 177.435 177.584 0.031 0.000 1.318 49 A CA -0.668 51.384 52.037 0.024 0.000 0.894 49 A CB 0.538 19.544 19.000 0.010 0.000 1.165 49 A HN 0.649 nan 8.150 nan 0.000 0.525 50 V N 3.045 122.969 119.914 0.017 0.000 2.509 50 V HA 0.138 4.259 4.120 0.000 0.000 0.284 50 V C 0.469 176.483 176.094 -0.135 0.000 1.047 50 V CA -0.352 61.931 62.300 -0.028 0.000 0.952 50 V CB 0.999 32.846 31.823 0.039 0.000 0.988 50 V HN 0.961 nan 8.190 nan 0.000 0.469 51 H N 4.405 123.227 119.070 -0.414 0.000 2.683 51 H HA 0.188 4.744 4.556 0.000 0.000 0.339 51 H C 0.949 176.171 175.328 -0.176 0.000 1.081 51 H CA 0.066 55.800 56.048 -0.524 0.000 1.432 51 H CB 0.748 30.058 29.762 -0.754 0.000 1.462 51 H HN 0.767 nan 8.280 nan 0.000 0.557 52 N N 2.732 121.290 118.700 -0.237 0.000 2.171 52 N HA 0.186 4.926 4.740 0.000 0.000 0.212 52 N C 0.971 176.496 175.510 0.025 0.000 1.184 52 N CA 0.436 53.462 53.050 -0.042 0.000 0.888 52 N CB 1.296 39.748 38.487 -0.058 0.000 1.038 52 N HN 0.786 nan 8.380 nan 0.000 0.517 53 G N 1.400 110.221 108.800 0.034 0.000 3.435 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.197 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.197 53 G C 1.145 176.117 174.900 0.121 0.000 1.497 53 G CA 0.141 45.356 45.100 0.192 0.000 1.043 53 G HN 0.398 nan 8.290 nan 0.000 0.466 54 R N -0.493 119.934 120.500 -0.121 0.000 2.146 54 R HA 0.595 4.935 4.340 0.000 0.000 0.206 54 R C 1.120 177.292 176.300 -0.212 0.000 1.049 54 R CA 0.810 56.862 56.100 -0.080 0.000 1.029 54 R CB 0.137 30.419 30.300 -0.030 0.000 0.949 54 R HN 0.362 nan 8.270 nan 0.000 0.471 55 Q N 0.106 119.648 119.800 -0.430 0.000 2.648 55 Q HA 0.247 4.587 4.340 0.000 0.000 0.300 55 Q C -1.546 174.207 176.000 -0.412 0.000 0.954 55 Q CA -0.920 54.719 55.803 -0.273 0.000 0.757 55 Q CB 2.004 30.700 28.738 -0.070 0.000 1.482 55 Q HN 0.263 nan 8.270 nan 0.000 0.437 56 H N -0.030 118.888 119.070 -0.253 0.000 2.690 56 H HA 0.350 4.906 4.556 0.000 0.000 0.289 56 H C 0.006 175.261 175.328 -0.122 0.000 1.089 56 H CA -0.404 55.516 56.048 -0.213 0.000 1.299 56 H CB 0.602 30.230 29.762 -0.222 0.000 1.405 56 H HN 0.229 nan 8.280 nan 0.000 0.463 57 V N 2.980 122.890 119.914 -0.006 0.000 2.555 57 V HA 0.345 4.465 4.120 0.000 0.000 0.286 57 V C -2.368 173.751 176.094 0.041 0.000 1.044 57 V CA -1.979 60.332 62.300 0.019 0.000 1.026 57 V CB 0.973 32.810 31.823 0.025 0.000 0.981 57 V HN 0.537 nan 8.190 nan 0.000 0.480 58 P HA 0.301 nan 4.420 nan 0.000 0.271 58 P C -0.784 176.554 177.300 0.064 0.000 1.220 58 P CA 0.027 63.157 63.100 0.050 0.000 0.768 58 P CB 1.268 32.997 31.700 0.049 0.000 0.848 59 V N 3.703 123.657 119.914 0.067 0.000 2.709 59 V HA 0.359 4.480 4.120 0.000 0.000 0.308 59 V C -0.466 175.665 176.094 0.061 0.000 1.062 59 V CA -0.592 61.738 62.300 0.051 0.000 0.901 59 V CB 1.942 33.793 31.823 0.047 0.000 1.003 59 V HN 0.331 nan 8.190 nan 0.000 0.425 60 F N 4.424 124.299 119.950 -0.124 0.000 2.309 60 F HA 0.477 5.004 4.527 0.000 0.000 0.366 60 F C 0.622 176.340 175.800 -0.137 0.000 1.104 60 F CA -0.778 57.158 58.000 -0.106 0.000 1.179 60 F CB 1.084 40.026 39.000 -0.097 0.000 1.437 60 F HN 0.473 nan 8.300 nan 0.000 0.528 61 V N 2.688 122.495 119.914 -0.177 0.000 2.539 61 V HA 0.001 4.121 4.120 0.000 0.000 0.294 61 V C 0.469 176.512 176.094 -0.084 0.000 0.994 61 V CA 0.007 62.230 62.300 -0.127 0.000 1.169 61 V CB -1.118 30.638 31.823 -0.111 0.000 0.898 61 V HN 0.660 nan 8.190 nan 0.000 0.471 62 T N 3.519 118.034 114.554 -0.066 0.000 2.943 62 T HA 0.217 4.567 4.350 0.000 0.000 0.284 62 T C 1.039 175.726 174.700 -0.021 0.000 1.015 62 T CA 0.140 62.225 62.100 -0.025 0.000 1.042 62 T CB 1.480 70.315 68.868 -0.055 0.000 1.055 62 T HN 0.895 nan 8.240 nan 0.000 0.500 63 D N 1.791 122.188 120.400 -0.004 0.000 3.048 63 D HA -0.224 4.416 4.640 0.000 0.000 0.192 63 D C 0.868 177.165 176.300 -0.005 0.000 1.125 63 D CA 2.181 56.179 54.000 -0.003 0.000 0.878 63 D CB 0.143 40.943 40.800 -0.001 0.000 0.924 63 D HN 0.723 nan 8.370 nan 0.000 0.496 64 E N -1.319 118.872 120.200 -0.015 0.000 3.385 64 E HA 0.288 4.638 4.350 0.000 0.000 0.206 64 E C 0.361 176.941 176.600 -0.033 0.000 0.997 64 E CA -0.055 56.340 56.400 -0.010 0.000 1.278 64 E CB -0.364 29.334 29.700 -0.004 0.000 1.165 64 E HN 0.295 nan 8.360 nan 0.000 0.452 65 M N 0.764 120.351 119.600 -0.023 0.000 2.626 65 M HA 0.145 4.625 4.480 0.000 0.000 0.262 65 M C 0.429 176.799 176.300 0.117 0.000 1.256 65 M CA -0.029 55.276 55.300 0.008 0.000 0.981 65 M CB 0.373 32.959 32.600 -0.024 0.000 1.492 65 M HN 0.118 nan 8.290 nan 0.000 0.474 66 V N -0.450 119.527 119.914 0.105 0.000 2.256 66 V HA -0.060 4.060 4.120 0.000 0.000 0.240 66 V C 2.405 178.613 176.094 0.190 0.000 1.036 66 V CA 2.143 64.519 62.300 0.127 0.000 1.008 66 V CB -1.258 30.601 31.823 0.059 0.000 0.648 66 V HN 0.622 nan 8.190 nan 0.000 0.453 67 G N -1.002 107.939 108.800 0.236 0.000 2.535 67 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 67 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 67 G C 0.565 175.591 174.900 0.209 0.000 1.122 67 G CA 0.535 45.758 45.100 0.206 0.000 0.769 67 G HN 0.558 nan 8.290 nan 0.000 0.549 68 H N -0.684 118.433 119.070 0.079 0.000 2.497 68 H HA 0.550 5.106 4.556 0.000 0.000 0.331 68 H C 0.410 175.759 175.328 0.034 0.000 1.457 68 H CA -0.437 55.634 56.048 0.038 0.000 1.459 68 H CB 0.687 30.464 29.762 0.025 0.000 1.728 68 H HN -0.145 nan 8.280 nan 0.000 0.691 69 K N 0.508 120.955 120.400 0.078 0.000 2.106 69 K HA 0.228 4.548 4.320 0.000 0.000 0.246 69 K C 1.217 177.821 176.600 0.007 0.000 0.987 69 K CA -0.521 55.788 56.287 0.036 0.000 0.904 69 K CB 1.359 33.852 32.500 -0.011 0.000 1.071 69 K HN 0.411 nan 8.250 nan 0.000 0.453 70 L N 0.590 121.849 121.223 0.061 0.000 2.179 70 L HA -0.041 4.299 4.340 0.000 0.000 0.208 70 L C 1.910 178.803 176.870 0.039 0.000 1.096 70 L CA 1.216 56.123 54.840 0.110 0.000 0.779 70 L CB -0.306 41.819 42.059 0.110 0.000 0.922 70 L HN 0.853 nan 8.230 nan 0.000 0.443 71 G N -0.685 108.111 108.800 -0.007 0.000 2.776 71 G HA2 -0.144 3.816 3.960 0.000 0.000 0.209 71 G HA3 -0.144 3.816 3.960 0.000 0.000 0.209 71 G C 1.235 176.079 174.900 -0.094 0.000 1.145 71 G CA 0.024 45.115 45.100 -0.016 0.000 0.791 71 G HN 0.414 nan 8.290 nan 0.000 0.530 72 E N -0.611 119.429 120.200 -0.266 0.000 2.442 72 E HA 0.089 4.439 4.350 0.000 0.000 0.195 72 E C 0.660 176.981 176.600 -0.465 0.000 1.030 72 E CA 0.161 56.306 56.400 -0.425 0.000 0.869 72 E CB 0.049 29.384 29.700 -0.609 0.000 0.857 72 E HN 0.642 nan 8.360 nan 0.000 0.505 73 F N -0.323 119.656 119.950 0.048 0.000 2.654 73 F HA 0.358 4.885 4.527 0.000 0.000 0.303 73 F C 0.734 176.548 175.800 0.025 0.000 1.099 73 F CA -0.505 57.516 58.000 0.034 0.000 1.270 73 F CB 1.101 40.121 39.000 0.033 0.000 1.024 73 F HN -0.147 nan 8.300 nan 0.000 0.548 74 A N 1.828 124.720 122.820 0.120 0.000 3.165 74 A HA 0.422 4.742 4.320 0.000 0.000 0.331 74 A C -2.468 175.141 177.584 0.041 0.000 1.034 74 A CA -1.504 50.577 52.037 0.074 0.000 0.906 74 A CB -0.614 18.416 19.000 0.050 0.000 1.054 74 A HN -0.127 nan 8.150 nan 0.000 0.484 75 P HA -0.060 nan 4.420 nan 0.000 0.263 75 P C 0.907 178.227 177.300 0.032 0.000 1.168 75 P CA 1.016 64.139 63.100 0.038 0.000 0.759 75 P CB 0.836 32.566 31.700 0.051 0.000 0.782 76 T N 0.964 115.538 114.554 0.033 0.000 3.087 76 T HA 0.102 4.452 4.350 0.000 0.000 0.237 76 T C 0.853 175.579 174.700 0.044 0.000 0.990 76 T CA -0.079 62.042 62.100 0.036 0.000 1.160 76 T CB -0.004 68.889 68.868 0.042 0.000 0.923 76 T HN 0.244 nan 8.240 nan 0.000 0.442 77 R N 3.154 123.684 120.500 0.051 0.000 2.316 77 R HA 0.342 4.682 4.340 0.000 0.000 0.314 77 R C 0.154 176.515 176.300 0.101 0.000 1.069 77 R CA 0.127 56.268 56.100 0.068 0.000 0.959 77 R CB 0.628 30.969 30.300 0.068 0.000 0.987 77 R HN 0.514 nan 8.270 nan 0.000 0.446 78 T N 2.265 116.875 114.554 0.093 0.000 3.855 78 T HA 0.071 4.421 4.350 0.000 0.000 0.306 78 T C 0.459 175.228 174.700 0.115 0.000 1.575 78 T CA -0.796 61.366 62.100 0.102 0.000 1.214 78 T CB -0.545 68.350 68.868 0.047 0.000 1.262 78 T HN 0.523 nan 8.240 nan 0.000 0.883 79 Y N 2.076 122.382 120.300 0.010 0.000 2.285 79 Y HA 0.380 4.930 4.550 0.000 0.000 0.356 79 Y C 0.816 176.721 175.900 0.008 0.000 1.267 79 Y CA -0.549 57.557 58.100 0.009 0.000 1.574 79 Y CB 0.313 38.779 38.460 0.010 0.000 1.378 79 Y HN 0.839 nan 8.280 nan 0.000 0.679 80 R N 0.000 119.966 120.500 -0.889 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.563 56.100 -0.894 0.000 0.921 80 R CB 0.000 29.427 30.300 -1.454 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535