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 2bo1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVDIAFELRK VIDSGKYTLG YRKTVQSLKM GGSKLIIIAR NTRPDRKEDL DATA SEQUENCE EYYARLSGTP VYEFEGTNVE LGTAVGKPHT VSVVSILDAG ESRILALGGK DATA SEQUENCE E 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 V N 0.834 120.745 119.914 -0.005 0.000 2.572 1 V HA 0.388 4.510 4.120 0.003 0.000 0.291 1 V C -0.237 175.868 176.094 0.017 0.000 1.039 1 V CA -0.055 62.250 62.300 0.007 0.000 1.055 1 V CB 1.130 32.947 31.823 -0.011 0.000 0.969 1 V HN 0.801 nan 8.190 nan 0.000 0.482 2 D N 3.839 124.269 120.400 0.050 0.000 2.380 2 D HA 0.303 4.945 4.640 0.003 0.000 0.230 2 D C 0.977 177.348 176.300 0.118 0.000 1.154 2 D CA -0.165 53.879 54.000 0.073 0.000 0.859 2 D CB 1.245 42.076 40.800 0.052 0.000 1.045 2 D HN 0.622 nan 8.370 nan 0.000 0.495 3 I N 3.085 123.712 120.570 0.096 0.000 2.179 3 I HA -0.280 3.892 4.170 0.003 0.000 0.242 3 I C 2.406 178.588 176.117 0.109 0.000 1.088 3 I CA 1.228 62.584 61.300 0.093 0.000 1.357 3 I CB -0.084 38.015 38.000 0.165 0.000 1.051 3 I HN 0.455 nan 8.210 nan 0.000 0.409 4 A N 0.296 123.206 122.820 0.149 0.000 1.933 4 A HA -0.244 4.078 4.320 0.003 0.000 0.218 4 A C 2.237 179.876 177.584 0.092 0.000 1.175 4 A CA 1.377 53.479 52.037 0.108 0.000 0.628 4 A CB -0.946 18.132 19.000 0.129 0.000 0.814 4 A HN 0.451 nan 8.150 nan 0.000 0.444 5 F N 0.820 120.766 119.950 -0.007 0.000 2.186 5 F HA -0.116 4.412 4.527 0.002 0.000 0.299 5 F C 2.213 177.993 175.800 -0.033 0.000 1.090 5 F CA 1.899 59.888 58.000 -0.020 0.000 1.307 5 F CB 0.050 39.043 39.000 -0.012 0.000 1.019 5 F HN 0.194 nan 8.300 nan 0.000 0.489 6 E N 0.506 120.737 120.200 0.052 0.000 2.150 6 E HA -0.147 4.205 4.350 0.003 0.000 0.193 6 E C 2.444 178.964 176.600 -0.132 0.000 0.985 6 E CA 0.934 57.300 56.400 -0.056 0.000 0.814 6 E CB -0.604 29.097 29.700 0.001 0.000 0.752 6 E HN 0.463 nan 8.360 nan 0.000 0.466 7 L N 0.488 121.640 121.223 -0.119 0.000 2.046 7 L HA -0.158 4.183 4.340 0.003 0.000 0.208 7 L C 2.618 179.344 176.870 -0.240 0.000 1.077 7 L CA 1.143 55.874 54.840 -0.182 0.000 0.747 7 L CB -0.276 41.679 42.059 -0.174 0.000 0.896 7 L HN 0.039 nan 8.230 nan 0.000 0.432 8 R N -0.016 120.341 120.500 -0.238 0.000 2.120 8 R HA -0.157 4.185 4.340 0.003 0.000 0.234 8 R C 2.256 178.390 176.300 -0.276 0.000 1.123 8 R CA 1.100 57.044 56.100 -0.260 0.000 0.975 8 R CB -0.211 29.929 30.300 -0.267 0.000 0.866 8 R HN 0.396 nan 8.270 nan 0.000 0.446 9 K N 0.266 120.470 120.400 -0.328 0.000 2.057 9 K HA -0.063 4.259 4.320 0.003 0.000 0.206 9 K C 2.115 178.625 176.600 -0.151 0.000 1.050 9 K CA 1.087 57.222 56.287 -0.253 0.000 0.935 9 K CB -0.056 32.287 32.500 -0.262 0.000 0.715 9 K HN -0.025 nan 8.250 nan 0.000 0.439 10 V N 1.945 121.772 119.914 -0.145 0.000 2.287 10 V HA -0.268 3.854 4.120 0.003 0.000 0.248 10 V C 2.182 178.241 176.094 -0.058 0.000 1.053 10 V CA 1.702 63.947 62.300 -0.091 0.000 1.027 10 V CB -0.401 31.356 31.823 -0.110 0.000 0.646 10 V HN 0.278 nan 8.190 nan 0.000 0.447 11 I N 0.294 120.769 120.570 -0.158 0.000 2.264 11 I HA -0.254 3.918 4.170 0.003 0.000 0.248 11 I C 2.281 178.416 176.117 0.029 0.000 1.111 11 I CA 2.019 63.276 61.300 -0.073 0.000 1.382 11 I CB -0.339 37.541 38.000 -0.199 0.000 1.060 11 I HN 0.421 nan 8.210 nan 0.000 0.418 12 D N 0.301 120.676 120.400 -0.041 0.000 2.084 12 D HA -0.152 4.490 4.640 0.003 0.000 0.199 12 D C 2.154 178.448 176.300 -0.009 0.000 0.981 12 D CA 1.915 55.897 54.000 -0.030 0.000 0.841 12 D CB 0.058 40.816 40.800 -0.070 0.000 0.997 12 D HN 0.265 nan 8.370 nan 0.000 0.454 13 S N -1.433 114.255 115.700 -0.020 0.000 2.512 13 S HA 0.394 4.866 4.470 0.003 0.000 0.216 13 S C 1.109 175.711 174.600 0.004 0.000 1.006 13 S CA 0.039 58.233 58.200 -0.011 0.000 0.915 13 S CB 0.675 63.861 63.200 -0.023 0.000 0.824 13 S HN 0.288 nan 8.310 nan 0.000 0.497 14 G N 0.913 109.724 108.800 0.018 0.000 2.736 14 G HA2 0.683 4.645 3.960 0.003 0.000 0.229 14 G HA3 0.683 4.645 3.960 0.003 0.000 0.229 14 G C -1.130 173.816 174.900 0.077 0.000 1.380 14 G CA -0.990 44.133 45.100 0.037 0.000 1.040 14 G HN 0.322 nan 8.290 nan 0.000 0.568 15 K N -0.753 119.702 120.400 0.093 0.000 2.464 15 K HA 0.517 4.839 4.320 0.003 0.000 0.253 15 K C -1.758 174.937 176.600 0.158 0.000 0.933 15 K CA -0.639 55.701 56.287 0.088 0.000 0.801 15 K CB 2.564 35.069 32.500 0.008 0.000 1.271 15 K HN 0.691 nan 8.250 nan 0.000 0.430 16 Y N -2.358 117.927 120.300 -0.025 0.000 2.670 16 Y HA 0.732 5.284 4.550 0.003 0.000 0.334 16 Y C -0.980 174.908 175.900 -0.020 0.000 1.185 16 Y CA -0.956 57.130 58.100 -0.024 0.000 1.053 16 Y CB 1.955 40.398 38.460 -0.028 0.000 1.298 16 Y HN 0.493 nan 8.280 nan 0.000 0.459 17 T N 1.707 116.258 114.554 -0.006 0.000 2.883 17 T HA 0.777 5.128 4.350 0.003 0.000 0.296 17 T C -1.857 172.908 174.700 0.108 0.000 1.117 17 T CA -0.763 61.292 62.100 -0.075 0.000 1.006 17 T CB 1.117 69.934 68.868 -0.084 0.000 1.191 17 T HN 0.750 nan 8.240 nan 0.000 0.508 18 L N 1.873 123.145 121.223 0.082 0.000 2.370 18 L HA 0.808 5.150 4.340 0.003 0.000 0.266 18 L C 0.520 177.442 176.870 0.086 0.000 1.002 18 L CA -0.717 54.200 54.840 0.127 0.000 0.818 18 L CB 1.906 44.077 42.059 0.185 0.000 1.325 18 L HN 1.091 nan 8.230 nan 0.000 0.418 19 G N 0.372 109.230 108.800 0.097 0.000 2.699 19 G HA2 -0.299 3.662 3.960 0.003 0.000 0.686 19 G HA3 -0.299 3.662 3.960 0.003 0.000 0.686 19 G C -0.447 174.521 174.900 0.114 0.000 1.301 19 G CA 0.285 45.452 45.100 0.111 0.000 0.816 19 G HN 0.772 nan 8.290 nan 0.000 0.595 20 Y N 0.980 121.298 120.300 0.031 0.000 2.070 20 Y HA -0.185 4.366 4.550 0.001 0.000 0.280 20 Y C 3.110 179.019 175.900 0.015 0.000 1.148 20 Y CA 2.981 61.101 58.100 0.033 0.000 1.125 20 Y CB -0.199 38.283 38.460 0.037 0.000 0.975 20 Y HN 0.732 nan 8.280 nan 0.000 0.492 21 R N 0.623 121.142 120.500 0.032 0.000 2.083 21 R HA -0.179 4.162 4.340 0.003 0.000 0.237 21 R C 2.197 178.404 176.300 -0.155 0.000 1.137 21 R CA 2.142 58.184 56.100 -0.096 0.000 0.951 21 R CB -0.210 30.116 30.300 0.043 0.000 0.851 21 R HN 0.335 nan 8.270 nan 0.000 0.434 22 K N -0.743 119.606 120.400 -0.084 0.000 2.155 22 K HA -0.040 4.281 4.320 0.003 0.000 0.203 22 K C 2.017 178.553 176.600 -0.106 0.000 1.052 22 K CA 1.584 57.821 56.287 -0.084 0.000 0.948 22 K CB 0.027 32.497 32.500 -0.050 0.000 0.728 22 K HN 0.244 nan 8.250 nan 0.000 0.448 23 T N 1.359 115.846 114.554 -0.110 0.000 2.737 23 T HA -0.083 4.269 4.350 0.003 0.000 0.265 23 T C 2.076 176.670 174.700 -0.176 0.000 1.038 23 T CA 0.956 62.996 62.100 -0.101 0.000 1.144 23 T CB -0.114 68.724 68.868 -0.050 0.000 0.866 23 T HN -0.078 nan 8.240 nan 0.000 0.434 24 V N 1.692 121.414 119.914 -0.319 0.000 2.332 24 V HA -0.232 3.890 4.120 0.003 0.000 0.248 24 V C 2.665 178.544 176.094 -0.357 0.000 1.055 24 V CA 1.859 63.898 62.300 -0.435 0.000 1.038 24 V CB -0.687 30.732 31.823 -0.673 0.000 0.651 24 V HN 0.515 nan 8.190 nan 0.000 0.450 25 Q N 0.472 120.115 119.800 -0.262 0.000 2.061 25 Q HA -0.260 4.082 4.340 0.003 0.000 0.204 25 Q C 2.436 178.349 176.000 -0.144 0.000 0.984 25 Q CA 2.528 58.220 55.803 -0.185 0.000 0.846 25 Q CB -0.225 28.434 28.738 -0.131 0.000 0.902 25 Q HN 0.785 nan 8.270 nan 0.000 0.421 26 S N -0.321 115.307 115.700 -0.120 0.000 2.419 26 S HA -0.116 4.356 4.470 0.003 0.000 0.233 26 S C 1.886 176.441 174.600 -0.074 0.000 1.016 26 S CA 0.958 59.109 58.200 -0.081 0.000 0.974 26 S CB -0.324 62.842 63.200 -0.057 0.000 0.786 26 S HN 0.422 nan 8.310 nan 0.000 0.492 27 L N 0.497 121.660 121.223 -0.099 0.000 2.127 27 L HA 0.138 4.480 4.340 0.003 0.000 0.203 27 L C 2.761 179.586 176.870 -0.075 0.000 1.080 27 L CA 0.995 55.794 54.840 -0.068 0.000 0.768 27 L CB -0.332 41.701 42.059 -0.043 0.000 0.924 27 L HN 0.213 nan 8.230 nan 0.000 0.444 28 K N -0.034 120.280 120.400 -0.144 0.000 2.097 28 K HA -0.089 4.233 4.320 0.003 0.000 0.206 28 K C 1.948 178.509 176.600 -0.066 0.000 1.049 28 K CA 1.312 57.530 56.287 -0.114 0.000 0.933 28 K CB -0.072 32.316 32.500 -0.186 0.000 0.717 28 K HN 0.284 nan 8.250 nan 0.000 0.442 29 M N -0.699 118.858 119.600 -0.072 0.000 2.556 29 M HA 0.098 4.580 4.480 0.003 0.000 0.245 29 M C 0.841 177.119 176.300 -0.036 0.000 1.128 29 M CA 0.664 55.934 55.300 -0.049 0.000 1.069 29 M CB 0.664 33.231 32.600 -0.054 0.000 1.469 29 M HN 0.435 nan 8.290 nan 0.000 0.494 30 G N 0.489 109.268 108.800 -0.035 0.000 2.136 30 G HA2 -0.234 3.728 3.960 0.003 0.000 0.242 30 G HA3 -0.234 3.728 3.960 0.003 0.000 0.242 30 G C 0.733 175.621 174.900 -0.020 0.000 0.989 30 G CA 0.153 45.240 45.100 -0.023 0.000 0.682 30 G HN 0.564 nan 8.290 nan 0.000 0.522 31 G N -0.373 108.412 108.800 -0.026 0.000 2.623 31 G HA2 0.351 4.313 3.960 0.003 0.000 0.214 31 G HA3 0.351 4.313 3.960 0.003 0.000 0.214 31 G C 0.838 175.730 174.900 -0.014 0.000 1.138 31 G CA 1.316 46.403 45.100 -0.022 0.000 0.794 31 G HN 1.134 nan 8.290 nan 0.000 0.535 32 S N -0.164 115.528 115.700 -0.013 0.000 2.565 32 S HA 0.400 4.872 4.470 0.003 0.000 0.274 32 S C 1.130 175.734 174.600 0.006 0.000 1.309 32 S CA -0.561 57.639 58.200 -0.001 0.000 1.043 32 S CB 0.963 64.163 63.200 0.000 0.000 0.939 32 S HN 0.093 nan 8.310 nan 0.000 0.504 33 K N 2.359 122.767 120.400 0.013 0.000 2.354 33 K HA 0.371 4.693 4.320 0.003 0.000 0.194 33 K C -0.385 176.228 176.600 0.023 0.000 1.045 33 K CA 0.152 56.448 56.287 0.015 0.000 1.026 33 K CB -0.246 32.262 32.500 0.013 0.000 0.866 33 K HN 0.557 nan 8.250 nan 0.000 0.530 34 L N 0.269 121.510 121.223 0.031 0.000 2.781 34 L HA 0.349 4.690 4.340 0.003 0.000 0.256 34 L C -1.861 175.043 176.870 0.057 0.000 0.930 34 L CA -0.663 54.205 54.840 0.047 0.000 0.967 34 L CB 1.267 43.352 42.059 0.044 0.000 1.551 34 L HN 0.108 nan 8.230 nan 0.000 0.445 35 I N 1.581 122.195 120.570 0.074 0.000 2.603 35 I HA 0.733 4.905 4.170 0.003 0.000 0.300 35 I C -1.118 175.072 176.117 0.122 0.000 1.017 35 I CA -0.767 60.582 61.300 0.082 0.000 1.098 35 I CB 2.075 40.117 38.000 0.071 0.000 1.279 35 I HN 0.544 nan 8.210 nan 0.000 0.437 36 I N 6.343 126.984 120.570 0.118 0.000 2.411 36 I HA 0.431 4.603 4.170 0.003 0.000 0.284 36 I C -0.566 175.618 176.117 0.111 0.000 1.012 36 I CA -0.340 61.062 61.300 0.170 0.000 1.119 36 I CB 1.643 39.736 38.000 0.156 0.000 1.261 36 I HN 0.472 nan 8.210 nan 0.000 0.448 37 I N 5.463 126.106 120.570 0.121 0.000 2.377 37 I HA 0.493 4.665 4.170 0.003 0.000 0.293 37 I C 0.709 176.908 176.117 0.138 0.000 0.987 37 I CA -0.636 60.726 61.300 0.103 0.000 1.185 37 I CB 1.754 39.807 38.000 0.088 0.000 1.341 37 I HN 0.571 nan 8.210 nan 0.000 0.455 38 A N 5.659 128.561 122.820 0.136 0.000 2.498 38 A HA 0.143 4.465 4.320 0.003 0.000 0.239 38 A C 1.438 179.111 177.584 0.148 0.000 1.068 38 A CA -0.085 52.077 52.037 0.209 0.000 0.766 38 A CB 0.170 19.261 19.000 0.153 0.000 1.003 38 A HN 0.935 nan 8.150 nan 0.000 0.497 39 R N 1.160 121.746 120.500 0.143 0.000 2.127 39 R HA -0.154 4.188 4.340 0.003 0.000 0.238 39 R C 1.051 177.381 176.300 0.050 0.000 1.134 39 R CA 1.938 58.073 56.100 0.058 0.000 0.975 39 R CB -0.047 30.262 30.300 0.016 0.000 0.865 39 R HN 0.917 nan 8.270 nan 0.000 0.447 40 N N -0.657 118.082 118.700 0.065 0.000 2.273 40 N HA -0.011 4.731 4.740 0.003 0.000 0.231 40 N C -0.872 174.667 175.510 0.048 0.000 1.134 40 N CA -0.098 52.981 53.050 0.047 0.000 0.856 40 N CB 0.295 38.808 38.487 0.044 0.000 1.068 40 N HN -0.129 nan 8.380 nan 0.000 0.510 41 T N 1.550 116.139 114.554 0.058 0.000 2.934 41 T HA -0.040 4.312 4.350 0.003 0.000 0.306 41 T C 0.462 175.182 174.700 0.033 0.000 1.042 41 T CA -0.097 62.035 62.100 0.054 0.000 1.145 41 T CB 0.792 69.706 68.868 0.076 0.000 0.982 41 T HN 0.246 nan 8.240 nan 0.000 0.544 42 R N 4.264 124.772 120.500 0.014 0.000 2.486 42 R HA -0.037 4.305 4.340 0.003 0.000 0.303 42 R C -1.634 174.661 176.300 -0.007 0.000 0.958 42 R CA -1.093 55.002 56.100 -0.009 0.000 1.077 42 R CB 0.216 30.492 30.300 -0.039 0.000 0.921 42 R HN 0.402 nan 8.270 nan 0.000 0.406 43 P HA -0.236 nan 4.420 nan 0.000 0.217 43 P C 0.396 177.698 177.300 0.002 0.000 1.151 43 P CA 1.590 64.692 63.100 0.004 0.000 0.849 43 P CB 0.106 31.805 31.700 -0.001 0.000 0.787 44 D N -0.615 119.773 120.400 -0.020 0.000 2.117 44 D HA -0.162 4.480 4.640 0.003 0.000 0.198 44 D C 1.817 178.110 176.300 -0.012 0.000 0.982 44 D CA 1.262 55.248 54.000 -0.024 0.000 0.828 44 D CB -1.033 39.738 40.800 -0.048 0.000 0.967 44 D HN 0.164 nan 8.370 nan 0.000 0.464 45 R N 0.434 120.895 120.500 -0.066 0.000 2.096 45 R HA -0.046 4.296 4.340 0.003 0.000 0.235 45 R C 2.464 178.862 176.300 0.164 0.000 1.127 45 R CA 1.245 57.310 56.100 -0.057 0.000 0.968 45 R CB -0.218 29.946 30.300 -0.227 0.000 0.861 45 R HN 0.232 nan 8.270 nan 0.000 0.440 46 K N 1.269 121.729 120.400 0.101 0.000 2.026 46 K HA -0.217 4.105 4.320 0.003 0.000 0.208 46 K C 2.063 178.734 176.600 0.119 0.000 1.048 46 K CA 1.634 57.989 56.287 0.113 0.000 0.929 46 K CB -0.000 32.541 32.500 0.069 0.000 0.713 46 K HN 0.126 nan 8.250 nan 0.000 0.439 47 E N 0.353 120.605 120.200 0.088 0.000 2.085 47 E HA -0.239 4.113 4.350 0.003 0.000 0.194 47 E C 1.315 177.987 176.600 0.121 0.000 0.994 47 E CA 1.841 58.289 56.400 0.079 0.000 0.801 47 E CB 0.018 29.738 29.700 0.035 0.000 0.743 47 E HN 0.315 nan 8.360 nan 0.000 0.453 48 D N 0.426 120.928 120.400 0.170 0.000 2.097 48 D HA -0.151 4.491 4.640 0.003 0.000 0.195 48 D C 2.127 178.634 176.300 0.345 0.000 0.989 48 D CA 0.847 54.997 54.000 0.250 0.000 0.827 48 D CB -0.293 40.789 40.800 0.469 0.000 0.966 48 D HN 0.237 nan 8.370 nan 0.000 0.456 49 L N 0.751 122.178 121.223 0.340 0.000 2.012 49 L HA -0.187 4.155 4.340 0.003 0.000 0.210 49 L C 2.344 179.332 176.870 0.196 0.000 1.073 49 L CA 1.326 56.329 54.840 0.272 0.000 0.748 49 L CB -0.381 41.809 42.059 0.219 0.000 0.891 49 L HN 0.037 nan 8.230 nan 0.000 0.431 50 E N -0.954 119.338 120.200 0.153 0.000 2.077 50 E HA -0.283 4.069 4.350 0.003 0.000 0.193 50 E C 2.015 178.661 176.600 0.076 0.000 0.989 50 E CA 1.584 58.044 56.400 0.100 0.000 0.800 50 E CB -0.288 29.462 29.700 0.084 0.000 0.746 50 E HN 0.434 nan 8.360 nan 0.000 0.452 51 Y N 0.462 120.741 120.300 -0.036 0.000 2.097 51 Y HA -0.326 4.224 4.550 0.001 0.000 0.282 51 Y C 1.847 177.667 175.900 -0.132 0.000 1.152 51 Y CA 1.798 59.816 58.100 -0.137 0.000 1.136 51 Y CB -0.527 37.764 38.460 -0.283 0.000 0.975 51 Y HN 0.068 nan 8.280 nan 0.000 0.498 52 Y N -0.427 119.855 120.300 -0.031 0.000 2.293 52 Y HA -0.155 4.397 4.550 0.004 0.000 0.291 52 Y C 2.632 178.448 175.900 -0.141 0.000 1.137 52 Y CA 0.723 58.743 58.100 -0.133 0.000 1.202 52 Y CB -0.592 37.878 38.460 0.016 0.000 0.990 52 Y HN 0.274 nan 8.280 nan 0.000 0.537 53 A N 0.501 123.359 122.820 0.063 0.000 1.877 53 A HA -0.177 4.145 4.320 0.003 0.000 0.216 53 A C 2.240 179.802 177.584 -0.036 0.000 1.186 53 A CA 1.371 53.422 52.037 0.023 0.000 0.620 53 A CB -0.374 18.652 19.000 0.044 0.000 0.822 53 A HN 0.214 nan 8.150 nan 0.000 0.443 54 R N -0.913 119.535 120.500 -0.086 0.000 2.081 54 R HA -0.105 4.237 4.340 0.003 0.000 0.235 54 R C 2.049 178.255 176.300 -0.157 0.000 1.131 54 R CA 1.377 57.411 56.100 -0.111 0.000 0.960 54 R CB -1.370 28.860 30.300 -0.117 0.000 0.856 54 R HN 0.522 nan 8.270 nan 0.000 0.436 55 L N 1.288 122.343 121.223 -0.280 0.000 2.083 55 L HA -0.126 4.216 4.340 0.003 0.000 0.209 55 L C 2.039 178.845 176.870 -0.107 0.000 1.083 55 L CA 2.087 56.771 54.840 -0.261 0.000 0.752 55 L CB -0.461 41.352 42.059 -0.409 0.000 0.899 55 L HN 0.217 nan 8.230 nan 0.000 0.433 56 S N -1.500 114.162 115.700 -0.064 0.000 2.548 56 S HA 0.266 4.738 4.470 0.003 0.000 0.215 56 S C 1.452 176.039 174.600 -0.021 0.000 0.976 56 S CA 0.170 58.355 58.200 -0.025 0.000 0.908 56 S CB -0.262 62.935 63.200 -0.005 0.000 0.781 56 S HN 0.711 nan 8.310 nan 0.000 0.519 57 G N 1.050 109.833 108.800 -0.028 0.000 2.221 57 G HA2 -0.221 3.741 3.960 0.003 0.000 0.265 57 G HA3 -0.221 3.741 3.960 0.003 0.000 0.265 57 G C -0.013 174.885 174.900 -0.003 0.000 1.041 57 G CA 0.322 45.412 45.100 -0.016 0.000 0.807 57 G HN 0.596 nan 8.290 nan 0.000 0.502 58 T N 2.580 117.135 114.554 0.001 0.000 2.767 58 T HA 0.558 4.910 4.350 0.003 0.000 0.288 58 T C -1.820 172.895 174.700 0.025 0.000 0.963 58 T CA -0.873 61.235 62.100 0.013 0.000 1.019 58 T CB 2.230 71.107 68.868 0.016 0.000 0.923 58 T HN 0.191 nan 8.240 nan 0.000 0.468 59 P HA 0.249 nan 4.420 nan 0.000 0.269 59 P C -0.929 176.413 177.300 0.070 0.000 1.209 59 P CA -0.330 62.799 63.100 0.049 0.000 0.776 59 P CB 0.536 32.267 31.700 0.051 0.000 0.876 60 V N 3.488 123.453 119.914 0.083 0.000 2.495 60 V HA 0.306 4.428 4.120 0.003 0.000 0.298 60 V C -0.583 175.606 176.094 0.160 0.000 1.031 60 V CA -0.648 61.715 62.300 0.104 0.000 0.871 60 V CB 1.400 33.266 31.823 0.071 0.000 0.988 60 V HN 0.485 nan 8.190 nan 0.000 0.432 61 Y N 3.135 123.471 120.300 0.059 0.000 2.352 61 Y HA 0.462 5.014 4.550 0.003 0.000 0.339 61 Y C 0.383 176.343 175.900 0.099 0.000 0.992 61 Y CA -0.530 57.613 58.100 0.072 0.000 1.100 61 Y CB 1.499 40.005 38.460 0.078 0.000 1.192 61 Y HN 0.660 nan 8.280 nan 0.000 0.458 62 E N 7.266 127.106 120.200 -0.600 0.000 2.001 62 E HA 0.030 4.382 4.350 0.003 0.000 0.279 62 E C -1.126 175.104 176.600 -0.617 0.000 1.045 62 E CA -0.486 55.667 56.400 -0.412 0.000 0.833 62 E CB 0.638 30.183 29.700 -0.259 0.000 1.077 62 E HN 0.531 nan 8.360 nan 0.000 0.397 63 F N 2.817 122.548 119.950 -0.364 0.000 2.578 63 F HA -0.064 4.465 4.527 0.004 0.000 0.381 63 F C 1.523 177.263 175.800 -0.100 0.000 1.069 63 F CA 0.178 58.110 58.000 -0.114 0.000 1.231 63 F CB 0.763 39.792 39.000 0.049 0.000 1.086 63 F HN 0.370 nan 8.300 nan 0.000 0.564 64 E N 3.686 123.548 120.200 -0.562 0.000 2.274 64 E HA 0.104 4.456 4.350 0.003 0.000 0.194 64 E C 1.017 177.383 176.600 -0.391 0.000 0.996 64 E CA 0.808 56.971 56.400 -0.395 0.000 0.840 64 E CB -0.316 29.199 29.700 -0.307 0.000 0.772 64 E HN 0.714 nan 8.360 nan 0.000 0.491 65 G N -0.645 107.712 108.800 -0.738 0.000 2.557 65 G HA2 0.362 4.323 3.960 0.003 0.000 0.292 65 G HA3 0.362 4.323 3.960 0.003 0.000 0.292 65 G C -0.103 174.888 174.900 0.152 0.000 1.237 65 G CA -0.024 44.922 45.100 -0.258 0.000 0.978 65 G HN 0.257 nan 8.290 nan 0.000 0.498 66 T N -1.595 113.069 114.554 0.183 0.000 2.788 66 T HA 0.133 4.485 4.350 0.003 0.000 0.287 66 T C 1.619 176.454 174.700 0.225 0.000 1.007 66 T CA 0.105 62.309 62.100 0.173 0.000 1.005 66 T CB 0.937 69.867 68.868 0.104 0.000 1.012 66 T HN 0.563 nan 8.240 nan 0.000 0.530 67 N N 0.607 119.391 118.700 0.141 0.000 2.205 67 N HA -0.147 4.595 4.740 0.003 0.000 0.186 67 N C 1.560 177.116 175.510 0.077 0.000 1.015 67 N CA 1.457 54.564 53.050 0.096 0.000 0.862 67 N CB -1.386 37.148 38.487 0.080 0.000 0.986 67 N HN 0.436 nan 8.380 nan 0.000 0.429 68 V N 1.083 121.048 119.914 0.085 0.000 2.261 68 V HA -0.202 3.920 4.120 0.003 0.000 0.246 68 V C 2.362 178.499 176.094 0.071 0.000 1.047 68 V CA 2.039 64.379 62.300 0.067 0.000 1.015 68 V CB -0.703 31.157 31.823 0.062 0.000 0.642 68 V HN 0.315 nan 8.190 nan 0.000 0.446 69 E N -0.275 120.004 120.200 0.132 0.000 2.106 69 E HA -0.215 4.137 4.350 0.003 0.000 0.192 69 E C 2.098 178.785 176.600 0.144 0.000 0.984 69 E CA 1.097 57.609 56.400 0.187 0.000 0.806 69 E CB -0.209 29.662 29.700 0.285 0.000 0.750 69 E HN 0.370 nan 8.360 nan 0.000 0.458 70 L N 0.743 121.996 121.223 0.050 0.000 2.046 70 L HA -0.054 4.288 4.340 0.003 0.000 0.208 70 L C 2.198 178.951 176.870 -0.194 0.000 1.077 70 L CA 2.139 56.777 54.840 -0.337 0.000 0.747 70 L CB -0.994 40.794 42.059 -0.451 0.000 0.896 70 L HN 0.111 nan 8.230 nan 0.000 0.432 71 G N -1.952 106.789 108.800 -0.098 0.000 2.446 71 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 71 G HA3 -0.290 3.672 3.960 0.003 0.000 0.217 71 G C 1.475 176.303 174.900 -0.120 0.000 1.168 71 G CA 1.298 46.324 45.100 -0.123 0.000 0.771 71 G HN 0.423 nan 8.290 nan 0.000 0.551 72 T N 1.618 116.134 114.554 -0.062 0.000 2.746 72 T HA -0.003 4.349 4.350 0.003 0.000 0.267 72 T C 2.814 177.486 174.700 -0.047 0.000 1.039 72 T CA 1.540 63.616 62.100 -0.040 0.000 1.142 72 T CB -0.412 68.459 68.868 0.005 0.000 0.866 72 T HN 0.394 nan 8.240 nan 0.000 0.444 73 A N 1.281 124.071 122.820 -0.050 0.000 1.948 73 A HA -0.077 4.245 4.320 0.003 0.000 0.220 73 A C 2.355 179.867 177.584 -0.119 0.000 1.177 73 A CA 1.875 53.874 52.037 -0.063 0.000 0.636 73 A CB -0.774 18.168 19.000 -0.096 0.000 0.815 73 A HN 0.561 nan 8.150 nan 0.000 0.449 74 V N -3.987 115.833 119.914 -0.158 0.000 3.514 74 V HA 0.553 4.675 4.120 0.003 0.000 0.301 74 V C 1.176 177.186 176.094 -0.139 0.000 1.346 74 V CA 0.454 62.638 62.300 -0.193 0.000 1.156 74 V CB -0.921 30.767 31.823 -0.226 0.000 1.029 74 V HN 1.531 nan 8.190 nan 0.000 0.428 75 G N 0.568 109.303 108.800 -0.109 0.000 2.176 75 G HA2 -0.225 3.737 3.960 0.003 0.000 0.252 75 G HA3 -0.225 3.737 3.960 0.003 0.000 0.252 75 G C 0.056 174.898 174.900 -0.097 0.000 1.024 75 G CA 0.498 45.549 45.100 -0.081 0.000 0.755 75 G HN 0.552 nan 8.290 nan 0.000 0.507 76 K N -0.135 120.163 120.400 -0.170 0.000 2.156 76 K HA 0.478 4.799 4.320 0.003 0.000 0.254 76 K C -1.558 174.872 176.600 -0.283 0.000 0.950 76 K CA -1.907 54.196 56.287 -0.307 0.000 0.849 76 K CB 2.263 34.375 32.500 -0.646 0.000 1.100 76 K HN 0.037 nan 8.250 nan 0.000 0.434 77 P HA 0.021 nan 4.420 nan 0.000 0.255 77 P C -0.823 176.475 177.300 -0.004 0.000 1.301 77 P CA 0.304 63.362 63.100 -0.070 0.000 0.817 77 P CB 0.040 31.751 31.700 0.018 0.000 1.259 78 H N -3.208 115.872 119.070 0.016 0.000 2.977 78 H HA 0.540 5.097 4.556 0.003 0.000 0.350 78 H C -0.228 175.111 175.328 0.018 0.000 1.238 78 H CA -0.885 55.173 56.048 0.017 0.000 1.124 78 H CB -0.087 29.686 29.762 0.018 0.000 1.866 78 H HN -0.268 nan 8.280 nan 0.000 0.550 79 T N -0.340 114.339 114.554 0.208 0.000 2.900 79 T HA 0.433 4.785 4.350 0.003 0.000 0.307 79 T C -0.015 174.811 174.700 0.210 0.000 1.065 79 T CA -0.584 61.601 62.100 0.141 0.000 1.105 79 T CB 0.521 69.454 68.868 0.108 0.000 0.979 79 T HN 0.440 nan 8.240 nan 0.000 0.544 80 V N 2.897 122.873 119.914 0.102 0.000 2.525 80 V HA 0.330 4.452 4.120 0.003 0.000 0.299 80 V C 1.157 177.286 176.094 0.058 0.000 1.034 80 V CA -0.311 62.047 62.300 0.097 0.000 0.863 80 V CB 1.801 33.642 31.823 0.031 0.000 0.999 80 V HN 1.178 nan 8.190 nan 0.000 0.423 81 S N 3.809 119.559 115.700 0.083 0.000 2.425 81 S HA 0.165 4.637 4.470 0.003 0.000 0.225 81 S C 0.448 175.095 174.600 0.077 0.000 1.024 81 S CA 0.603 58.854 58.200 0.085 0.000 0.951 81 S CB 0.660 63.925 63.200 0.109 0.000 0.796 81 S HN 0.809 nan 8.310 nan 0.000 0.498 82 V N 0.739 120.696 119.914 0.071 0.000 3.000 82 V HA 0.583 4.705 4.120 0.003 0.000 0.300 82 V C -1.963 174.162 176.094 0.052 0.000 1.251 82 V CA -0.796 61.543 62.300 0.064 0.000 0.972 82 V CB 2.210 34.092 31.823 0.097 0.000 1.065 82 V HN 0.192 nan 8.190 nan 0.000 0.431 83 V N 4.446 124.380 119.914 0.034 0.000 2.495 83 V HA 0.657 4.779 4.120 0.003 0.000 0.298 83 V C 0.064 176.198 176.094 0.066 0.000 1.031 83 V CA -0.331 61.999 62.300 0.050 0.000 0.871 83 V CB 1.818 33.630 31.823 -0.018 0.000 0.988 83 V HN 0.918 nan 8.190 nan 0.000 0.432 84 S N 5.320 121.074 115.700 0.089 0.000 2.474 84 S HA 0.577 5.049 4.470 0.003 0.000 0.321 84 S C -0.486 174.168 174.600 0.090 0.000 1.080 84 S CA -0.644 57.597 58.200 0.068 0.000 1.106 84 S CB 0.318 63.540 63.200 0.036 0.000 0.984 84 S HN 0.476 nan 8.310 nan 0.000 0.464 85 I N 7.050 127.661 120.570 0.068 0.000 2.363 85 I HA 0.157 4.329 4.170 0.003 0.000 0.292 85 I C 0.932 177.078 176.117 0.049 0.000 1.075 85 I CA 0.177 61.518 61.300 0.069 0.000 1.333 85 I CB 0.688 38.712 38.000 0.039 0.000 1.415 85 I HN 0.752 nan 8.210 nan 0.000 0.502 86 L N 4.029 125.284 121.223 0.053 0.000 2.298 86 L HA 0.215 4.557 4.340 0.003 0.000 0.209 86 L C 0.665 177.546 176.870 0.018 0.000 1.084 86 L CA 0.728 55.581 54.840 0.021 0.000 0.816 86 L CB 0.107 42.167 42.059 0.002 0.000 0.967 86 L HN 0.574 nan 8.230 nan 0.000 0.460 87 D N -0.732 119.685 120.400 0.029 0.000 2.970 87 D HA 0.275 4.917 4.640 0.003 0.000 0.230 87 D C 0.070 176.383 176.300 0.022 0.000 1.276 87 D CA -0.040 53.971 54.000 0.019 0.000 0.910 87 D CB 2.533 43.340 40.800 0.013 0.000 1.590 87 D HN -0.046 nan 8.370 nan 0.000 0.551 88 A N 2.693 125.519 122.820 0.010 0.000 2.119 88 A HA 0.352 4.674 4.320 0.003 0.000 0.217 88 A C 1.431 179.012 177.584 -0.006 0.000 1.153 88 A CA 1.670 53.708 52.037 0.000 0.000 0.692 88 A CB -0.682 18.315 19.000 -0.005 0.000 0.799 88 A HN 1.021 nan 8.150 nan 0.000 0.458 89 G N -0.273 108.526 108.800 -0.001 0.000 2.596 89 G HA2 -0.303 3.659 3.960 0.003 0.000 0.295 89 G HA3 -0.303 3.659 3.960 0.003 0.000 0.295 89 G C 0.275 175.169 174.900 -0.011 0.000 1.240 89 G CA 0.334 45.431 45.100 -0.006 0.000 0.985 89 G HN 0.338 nan 8.290 nan 0.000 0.555 90 E N 1.237 121.426 120.200 -0.018 0.000 2.403 90 E HA 0.268 4.620 4.350 0.003 0.000 0.188 90 E C 1.406 177.995 176.600 -0.020 0.000 1.056 90 E CA 0.722 57.112 56.400 -0.015 0.000 0.892 90 E CB 0.102 29.793 29.700 -0.015 0.000 1.049 90 E HN 0.727 nan 8.360 nan 0.000 0.465 91 S N -0.076 115.608 115.700 -0.028 0.000 2.693 91 S HA 0.376 4.848 4.470 0.003 0.000 0.276 91 S C 0.717 175.308 174.600 -0.014 0.000 1.192 91 S CA -0.699 57.482 58.200 -0.031 0.000 0.994 91 S CB 1.520 64.686 63.200 -0.055 0.000 1.012 91 S HN 0.045 nan 8.310 nan 0.000 0.550 92 R N 0.090 120.586 120.500 -0.007 0.000 2.515 92 R HA 0.322 4.663 4.340 0.003 0.000 0.294 92 R C 1.002 177.287 176.300 -0.025 0.000 1.021 92 R CA -0.154 55.942 56.100 -0.007 0.000 1.081 92 R CB -0.421 29.884 30.300 0.008 0.000 1.263 92 R HN 0.624 nan 8.270 nan 0.000 0.557 93 I N 1.088 121.638 120.570 -0.035 0.000 2.335 93 I HA -0.266 3.906 4.170 0.003 0.000 0.251 93 I C 1.560 177.645 176.117 -0.054 0.000 1.129 93 I CA 1.573 62.841 61.300 -0.054 0.000 1.402 93 I CB 0.108 38.077 38.000 -0.052 0.000 1.069 93 I HN 0.249 nan 8.210 nan 0.000 0.424 94 L N -0.204 121.000 121.223 -0.032 0.000 2.362 94 L HA -0.105 4.237 4.340 0.003 0.000 0.219 94 L C 2.543 179.397 176.870 -0.026 0.000 1.134 94 L CA 0.789 55.617 54.840 -0.021 0.000 0.807 94 L CB -0.876 41.179 42.059 -0.008 0.000 0.927 94 L HN 0.273 nan 8.230 nan 0.000 0.447 95 A N 0.459 123.257 122.820 -0.037 0.000 2.024 95 A HA -0.167 4.154 4.320 0.003 0.000 0.220 95 A C 2.193 179.739 177.584 -0.063 0.000 1.164 95 A CA 1.224 53.238 52.037 -0.039 0.000 0.643 95 A CB -0.600 18.378 19.000 -0.037 0.000 0.806 95 A HN 0.416 nan 8.150 nan 0.000 0.451 96 L N -0.698 120.449 121.223 -0.128 0.000 2.349 96 L HA -0.146 4.196 4.340 0.003 0.000 0.220 96 L C 2.563 179.422 176.870 -0.019 0.000 1.130 96 L CA 0.721 55.420 54.840 -0.234 0.000 0.791 96 L CB -0.706 41.062 42.059 -0.485 0.000 0.918 96 L HN 0.516 nan 8.230 nan 0.000 0.444 97 G N -0.446 108.364 108.800 0.016 0.000 2.471 97 G HA2 0.194 4.156 3.960 0.003 0.000 0.219 97 G HA3 0.194 4.156 3.960 0.003 0.000 0.219 97 G C 1.051 175.996 174.900 0.074 0.000 1.125 97 G CA 0.559 45.697 45.100 0.063 0.000 0.775 97 G HN 0.554 nan 8.290 nan 0.000 0.548 98 G N 0.033 108.867 108.800 0.057 0.000 2.598 98 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 98 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 98 G C -0.088 174.837 174.900 0.042 0.000 1.302 98 G CA -0.160 44.976 45.100 0.060 0.000 0.903 98 G HN 0.438 nan 8.290 nan 0.000 0.575 99 K N 1.620 122.044 120.400 0.039 0.000 2.355 99 K HA 0.226 4.548 4.320 0.003 0.000 0.270 99 K C 1.179 177.795 176.600 0.026 0.000 1.003 99 K CA -0.044 56.260 56.287 0.028 0.000 0.957 99 K CB 0.468 32.983 32.500 0.025 0.000 0.939 99 K HN 0.669 nan 8.250 nan 0.000 0.482 100 E N 0.000 120.211 120.200 0.019 0.000 2.725 100 E HA 0.000 4.352 4.350 0.003 0.000 0.291 100 E CA 0.000 56.410 56.400 0.016 0.000 0.976 100 E CB 0.000 29.707 29.700 0.012 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440