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 1p51_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PP 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 3.529 122.235 118.700 0.009 0.000 2.491 2 N HA 0.410 5.155 4.740 0.007 0.000 0.279 2 N C 0.350 175.861 175.510 0.001 0.000 1.236 2 N CA -0.640 52.413 53.050 0.005 0.000 0.982 2 N CB 0.686 39.175 38.487 0.003 0.000 1.194 2 N HN 0.710 nan 8.380 nan 0.000 0.582 3 K N -0.662 119.736 120.400 -0.003 0.000 2.020 3 K HA -0.155 4.169 4.320 0.007 0.000 0.212 3 K C 1.847 178.441 176.600 -0.010 0.000 1.050 3 K CA 2.048 58.330 56.287 -0.009 0.000 0.929 3 K CB -1.012 31.481 32.500 -0.013 0.000 0.714 3 K HN 0.706 nan 8.250 nan 0.000 0.443 4 G N 0.687 109.483 108.800 -0.008 0.000 2.446 4 G HA2 -0.289 3.676 3.960 0.007 0.000 0.217 4 G HA3 -0.289 3.676 3.960 0.007 0.000 0.217 4 G C 1.162 176.058 174.900 -0.007 0.000 1.168 4 G CA 1.179 46.275 45.100 -0.007 0.000 0.771 4 G HN 0.474 nan 8.290 nan 0.000 0.551 5 E N -0.399 119.799 120.200 -0.004 0.000 2.150 5 E HA -0.063 4.291 4.350 0.007 0.000 0.193 5 E C 2.361 178.959 176.600 -0.004 0.000 0.985 5 E CA 0.562 56.960 56.400 -0.002 0.000 0.814 5 E CB -0.121 29.580 29.700 0.002 0.000 0.752 5 E HN 0.361 nan 8.360 nan 0.000 0.466 6 L N 0.501 121.720 121.223 -0.006 0.000 2.056 6 L HA -0.129 4.215 4.340 0.007 0.000 0.207 6 L C 2.154 179.014 176.870 -0.017 0.000 1.078 6 L CA 1.277 56.110 54.840 -0.011 0.000 0.749 6 L CB -0.308 41.744 42.059 -0.012 0.000 0.901 6 L HN -0.070 nan 8.230 nan 0.000 0.433 7 V N 0.306 120.210 119.914 -0.017 0.000 2.287 7 V HA -0.339 3.785 4.120 0.007 0.000 0.248 7 V C 2.346 178.431 176.094 -0.016 0.000 1.053 7 V CA 2.108 64.397 62.300 -0.019 0.000 1.027 7 V CB -0.863 30.950 31.823 -0.017 0.000 0.646 7 V HN 0.489 nan 8.190 nan 0.000 0.447 8 D N 0.497 120.890 120.400 -0.012 0.000 2.106 8 D HA -0.201 4.443 4.640 0.007 0.000 0.191 8 D C 2.222 178.516 176.300 -0.010 0.000 0.997 8 D CA 1.917 55.911 54.000 -0.010 0.000 0.834 8 D CB -0.437 40.359 40.800 -0.007 0.000 0.956 8 D HN 0.474 nan 8.370 nan 0.000 0.448 9 A N 0.749 123.563 122.820 -0.010 0.000 1.902 9 A HA -0.127 4.197 4.320 0.007 0.000 0.217 9 A C 2.612 180.186 177.584 -0.016 0.000 1.181 9 A CA 1.272 53.303 52.037 -0.011 0.000 0.623 9 A CB -0.740 18.254 19.000 -0.009 0.000 0.818 9 A HN 0.152 nan 8.150 nan 0.000 0.443 10 V N -0.186 119.716 119.914 -0.020 0.000 2.295 10 V HA -0.238 3.886 4.120 0.007 0.000 0.246 10 V C 3.073 179.154 176.094 -0.022 0.000 1.049 10 V CA 1.944 64.228 62.300 -0.026 0.000 1.024 10 V CB -1.220 30.583 31.823 -0.033 0.000 0.648 10 V HN 0.612 nan 8.190 nan 0.000 0.447 11 A N 0.094 122.903 122.820 -0.019 0.000 1.940 11 A HA -0.293 4.031 4.320 0.007 0.000 0.219 11 A C 2.200 179.776 177.584 -0.013 0.000 1.176 11 A CA 2.217 54.245 52.037 -0.016 0.000 0.631 11 A CB -0.496 18.496 19.000 -0.014 0.000 0.814 11 A HN 0.695 nan 8.150 nan 0.000 0.446 12 E N 0.083 120.276 120.200 -0.012 0.000 2.028 12 E HA -0.188 4.166 4.350 0.007 0.000 0.191 12 E C 1.978 178.571 176.600 -0.010 0.000 0.988 12 E CA 1.769 58.163 56.400 -0.010 0.000 0.799 12 E CB -0.195 29.500 29.700 -0.008 0.000 0.755 12 E HN 0.577 nan 8.360 nan 0.000 0.447 13 K N -0.184 120.209 120.400 -0.013 0.000 2.025 13 K HA -0.015 4.310 4.320 0.007 0.000 0.207 13 K C 2.114 178.706 176.600 -0.014 0.000 1.049 13 K CA 1.152 57.431 56.287 -0.013 0.000 0.933 13 K CB -0.170 32.319 32.500 -0.017 0.000 0.714 13 K HN 0.223 nan 8.250 nan 0.000 0.438 14 A N 0.716 123.526 122.820 -0.017 0.000 2.206 14 A HA 0.006 4.330 4.320 0.007 0.000 0.211 14 A C 0.432 178.008 177.584 -0.013 0.000 1.158 14 A CA 0.500 52.527 52.037 -0.017 0.000 0.761 14 A CB -0.147 18.841 19.000 -0.021 0.000 0.801 14 A HN 0.223 nan 8.150 nan 0.000 0.473 15 S N -1.444 114.249 115.700 -0.012 0.000 3.711 15 S HA -0.117 4.358 4.470 0.007 0.000 0.374 15 S C 0.021 174.615 174.600 -0.010 0.000 0.969 15 S CA 0.609 58.803 58.200 -0.010 0.000 1.198 15 S CB -2.753 60.443 63.200 -0.008 0.000 0.903 15 S HN 1.746 nan 8.310 nan 0.000 0.493 16 V N -2.704 117.203 119.914 -0.011 0.000 3.158 16 V HA 0.940 5.064 4.120 0.007 0.000 0.311 16 V C 0.552 176.639 176.094 -0.011 0.000 1.181 16 V CA -0.491 61.802 62.300 -0.011 0.000 1.054 16 V CB 1.622 33.437 31.823 -0.014 0.000 1.085 16 V HN 0.404 nan 8.190 nan 0.000 0.446 17 T N -0.269 114.279 114.554 -0.011 0.000 2.868 17 T HA 0.271 4.625 4.350 0.007 0.000 0.292 17 T C 0.960 175.653 174.700 -0.012 0.000 1.028 17 T CA 0.330 62.424 62.100 -0.010 0.000 1.059 17 T CB 0.821 69.683 68.868 -0.009 0.000 0.991 17 T HN 0.845 nan 8.240 nan 0.000 0.531 18 K N 1.567 121.960 120.400 -0.011 0.000 2.097 18 K HA -0.082 4.242 4.320 0.007 0.000 0.206 18 K C 2.283 178.875 176.600 -0.013 0.000 1.049 18 K CA 1.305 57.585 56.287 -0.012 0.000 0.933 18 K CB -0.052 32.442 32.500 -0.010 0.000 0.717 18 K HN 0.543 nan 8.250 nan 0.000 0.442 19 K N 1.174 121.567 120.400 -0.012 0.000 2.057 19 K HA -0.229 4.096 4.320 0.007 0.000 0.207 19 K C 2.234 178.825 176.600 -0.014 0.000 1.049 19 K CA 1.491 57.771 56.287 -0.012 0.000 0.931 19 K CB 0.084 32.578 32.500 -0.010 0.000 0.714 19 K HN 0.118 nan 8.250 nan 0.000 0.440 20 Q N -0.309 119.483 119.800 -0.014 0.000 2.083 20 Q HA -0.093 4.251 4.340 0.007 0.000 0.198 20 Q C 1.841 177.830 176.000 -0.019 0.000 0.969 20 Q CA 1.330 57.124 55.803 -0.015 0.000 0.838 20 Q CB -0.077 28.653 28.738 -0.014 0.000 0.900 20 Q HN 0.403 nan 8.270 nan 0.000 0.436 21 A N 0.908 123.716 122.820 -0.019 0.000 1.933 21 A HA -0.231 4.093 4.320 0.007 0.000 0.218 21 A C 1.901 179.469 177.584 -0.026 0.000 1.175 21 A CA 1.757 53.779 52.037 -0.024 0.000 0.628 21 A CB -0.722 18.264 19.000 -0.022 0.000 0.814 21 A HN 0.598 nan 8.150 nan 0.000 0.444 22 D N -0.041 120.346 120.400 -0.023 0.000 2.123 22 D HA -0.047 4.597 4.640 0.007 0.000 0.200 22 D C 2.131 178.417 176.300 -0.025 0.000 0.976 22 D CA 1.249 55.235 54.000 -0.023 0.000 0.831 22 D CB -0.074 40.715 40.800 -0.019 0.000 0.974 22 D HN 0.315 nan 8.370 nan 0.000 0.469 23 A N 0.649 123.456 122.820 -0.022 0.000 1.908 23 A HA -0.122 4.202 4.320 0.007 0.000 0.218 23 A C 2.603 180.171 177.584 -0.025 0.000 1.181 23 A CA 1.457 53.481 52.037 -0.022 0.000 0.627 23 A CB -0.796 18.193 19.000 -0.018 0.000 0.818 23 A HN 0.231 nan 8.150 nan 0.000 0.445 24 V N -0.478 119.420 119.914 -0.027 0.000 2.307 24 V HA -0.205 3.919 4.120 0.007 0.000 0.245 24 V C 2.485 178.555 176.094 -0.040 0.000 1.045 24 V CA 1.881 64.162 62.300 -0.031 0.000 1.024 24 V CB -0.743 31.062 31.823 -0.031 0.000 0.651 24 V HN 0.589 nan 8.190 nan 0.000 0.449 25 L N -0.044 121.153 121.223 -0.043 0.000 2.042 25 L HA -0.181 4.163 4.340 0.007 0.000 0.210 25 L C 2.481 179.320 176.870 -0.052 0.000 1.076 25 L CA 2.560 57.368 54.840 -0.052 0.000 0.749 25 L CB -0.908 41.122 42.059 -0.049 0.000 0.893 25 L HN 0.361 nan 8.230 nan 0.000 0.432 26 T N -0.136 114.392 114.554 -0.042 0.000 2.652 26 T HA -0.218 4.136 4.350 0.007 0.000 0.267 26 T C 1.901 176.575 174.700 -0.043 0.000 1.039 26 T CA 1.587 63.663 62.100 -0.040 0.000 1.153 26 T CB -0.664 68.186 68.868 -0.031 0.000 0.863 26 T HN 0.549 nan 8.240 nan 0.000 0.428 27 A N 1.436 124.233 122.820 -0.038 0.000 1.908 27 A HA 0.092 4.416 4.320 0.007 0.000 0.218 27 A C 2.647 180.205 177.584 -0.044 0.000 1.181 27 A CA 2.008 54.024 52.037 -0.036 0.000 0.627 27 A CB -1.157 17.825 19.000 -0.029 0.000 0.818 27 A HN 0.525 nan 8.150 nan 0.000 0.445 28 A N -0.314 122.476 122.820 -0.051 0.000 1.877 28 A HA -0.042 4.282 4.320 0.007 0.000 0.216 28 A C 2.176 179.709 177.584 -0.085 0.000 1.186 28 A CA 1.569 53.569 52.037 -0.061 0.000 0.620 28 A CB -0.602 18.357 19.000 -0.068 0.000 0.822 28 A HN 0.477 nan 8.150 nan 0.000 0.443 29 L N -1.023 120.144 121.223 -0.094 0.000 2.109 29 L HA -0.139 4.205 4.340 0.007 0.000 0.207 29 L C 2.529 179.332 176.870 -0.111 0.000 1.086 29 L CA 1.372 56.138 54.840 -0.124 0.000 0.760 29 L CB -0.520 41.476 42.059 -0.105 0.000 0.910 29 L HN 0.440 nan 8.230 nan 0.000 0.437 30 E N -0.462 119.692 120.200 -0.076 0.000 2.106 30 E HA -0.149 4.206 4.350 0.007 0.000 0.192 30 E C 2.092 178.658 176.600 -0.057 0.000 0.984 30 E CA 1.574 57.938 56.400 -0.060 0.000 0.806 30 E CB 0.004 29.679 29.700 -0.043 0.000 0.750 30 E HN 0.425 nan 8.360 nan 0.000 0.458 31 T N 1.217 115.738 114.554 -0.054 0.000 2.777 31 T HA -0.096 4.258 4.350 0.007 0.000 0.266 31 T C 1.961 176.630 174.700 -0.051 0.000 1.040 31 T CA 0.726 62.801 62.100 -0.041 0.000 1.141 31 T CB -0.161 68.689 68.868 -0.030 0.000 0.868 31 T HN 0.091 nan 8.240 nan 0.000 0.444 32 I N 0.661 121.178 120.570 -0.089 0.000 2.194 32 I HA -0.186 3.988 4.170 0.007 0.000 0.246 32 I C 2.209 178.252 176.117 -0.123 0.000 1.093 32 I CA 1.425 62.644 61.300 -0.135 0.000 1.355 32 I CB -0.342 37.475 38.000 -0.305 0.000 1.046 32 I HN 0.230 nan 8.210 nan 0.000 0.413 33 I N 0.112 120.611 120.570 -0.118 0.000 2.252 33 I HA -0.239 3.935 4.170 0.007 0.000 0.245 33 I C 2.475 178.571 176.117 -0.036 0.000 1.102 33 I CA 1.255 62.508 61.300 -0.079 0.000 1.385 33 I CB -0.393 37.563 38.000 -0.073 0.000 1.064 33 I HN 0.231 nan 8.210 nan 0.000 0.414 34 E N 1.014 121.195 120.200 -0.031 0.000 2.110 34 E HA -0.211 4.143 4.350 0.007 0.000 0.193 34 E C 2.330 178.929 176.600 -0.002 0.000 0.988 34 E CA 1.427 57.818 56.400 -0.014 0.000 0.804 34 E CB -0.163 29.529 29.700 -0.014 0.000 0.745 34 E HN 0.519 nan 8.360 nan 0.000 0.458 35 A N 1.243 124.064 122.820 0.000 0.000 1.873 35 A HA -0.108 4.216 4.320 0.007 0.000 0.215 35 A C 2.572 180.175 177.584 0.033 0.000 1.186 35 A CA 1.088 53.136 52.037 0.019 0.000 0.616 35 A CB -0.635 18.382 19.000 0.028 0.000 0.823 35 A HN 0.104 nan 8.150 nan 0.000 0.442 36 V N 0.124 120.059 119.914 0.035 0.000 2.407 36 V HA -0.207 3.917 4.120 0.007 0.000 0.248 36 V C 2.715 178.833 176.094 0.040 0.000 1.055 36 V CA 2.286 64.619 62.300 0.056 0.000 1.049 36 V CB -0.733 31.131 31.823 0.068 0.000 0.662 36 V HN 0.549 nan 8.190 nan 0.000 0.455 37 S N 0.702 116.416 115.700 0.023 0.000 2.406 37 S HA -0.129 4.345 4.470 0.007 0.000 0.228 37 S C 2.044 176.654 174.600 0.018 0.000 1.020 37 S CA 1.434 59.645 58.200 0.018 0.000 0.965 37 S CB -0.255 62.950 63.200 0.008 0.000 0.798 37 S HN 0.799 nan 8.310 nan 0.000 0.488 38 S N 0.483 116.194 115.700 0.018 0.000 2.603 38 S HA 0.352 4.826 4.470 0.007 0.000 0.220 38 S C 1.345 175.958 174.600 0.021 0.000 0.967 38 S CA 0.557 58.767 58.200 0.017 0.000 0.920 38 S CB -0.038 63.170 63.200 0.014 0.000 0.773 38 S HN 0.756 nan 8.310 nan 0.000 0.529 39 G N 0.569 109.386 108.800 0.028 0.000 2.131 39 G HA2 -0.171 3.793 3.960 0.007 0.000 0.201 39 G HA3 -0.171 3.793 3.960 0.007 0.000 0.201 39 G C -0.455 174.466 174.900 0.035 0.000 1.000 39 G CA -0.020 45.098 45.100 0.031 0.000 0.680 39 G HN 0.598 nan 8.290 nan 0.000 0.514 40 D N 0.295 120.720 120.400 0.042 0.000 2.181 40 D HA 0.512 5.157 4.640 0.007 0.000 0.248 40 D C 0.165 176.506 176.300 0.070 0.000 1.020 40 D CA -0.499 53.530 54.000 0.048 0.000 0.891 40 D CB 1.023 41.849 40.800 0.044 0.000 1.187 40 D HN 0.209 nan 8.370 nan 0.000 0.443 41 K N 2.509 122.952 120.400 0.072 0.000 2.234 41 K HA 0.364 4.688 4.320 0.007 0.000 0.277 41 K C -1.177 175.494 176.600 0.118 0.000 1.038 41 K CA -0.671 55.673 56.287 0.096 0.000 0.888 41 K CB 0.896 33.436 32.500 0.066 0.000 1.091 41 K HN 0.171 nan 8.250 nan 0.000 0.467 42 V N 4.423 124.451 119.914 0.190 0.000 2.348 42 V HA 0.172 4.296 4.120 0.007 0.000 0.270 42 V C -0.237 176.001 176.094 0.239 0.000 1.037 42 V CA -0.476 61.961 62.300 0.229 0.000 0.872 42 V CB 1.199 33.207 31.823 0.307 0.000 1.002 42 V HN 0.804 nan 8.190 nan 0.000 0.464 43 T N 7.325 121.973 114.554 0.156 0.000 2.771 43 T HA 0.654 5.008 4.350 0.007 0.000 0.281 43 T C -0.348 174.434 174.700 0.137 0.000 0.982 43 T CA -0.272 61.897 62.100 0.114 0.000 0.978 43 T CB 0.744 69.648 68.868 0.059 0.000 0.930 43 T HN 0.387 nan 8.240 nan 0.000 0.447 44 L N 4.035 125.358 121.223 0.167 0.000 2.377 44 L HA 0.465 4.809 4.340 0.007 0.000 0.270 44 L C 0.438 177.406 176.870 0.163 0.000 0.991 44 L CA -1.354 53.596 54.840 0.184 0.000 0.851 44 L CB 1.438 43.660 42.059 0.272 0.000 1.218 44 L HN 0.480 nan 8.230 nan 0.000 0.420 45 V N 0.504 120.481 119.914 0.105 0.000 2.814 45 V HA 0.428 4.552 4.120 0.007 0.000 0.307 45 V C 1.262 177.423 176.094 0.111 0.000 1.089 45 V CA 0.784 63.133 62.300 0.082 0.000 1.212 45 V CB 0.274 32.129 31.823 0.053 0.000 0.912 45 V HN 1.060 nan 8.190 nan 0.000 0.497 46 G N 3.005 111.860 108.800 0.093 0.000 3.444 46 G HA2 -0.396 3.568 3.960 0.007 0.000 0.222 46 G HA3 -0.396 3.568 3.960 0.007 0.000 0.222 46 G C 0.492 175.493 174.900 0.169 0.000 1.358 46 G CA 1.060 46.226 45.100 0.109 0.000 0.880 46 G HN 1.175 nan 8.290 nan 0.000 0.555 47 F N 2.449 122.433 119.950 0.057 0.000 2.016 47 F HA 0.415 4.943 4.527 0.003 0.000 0.290 47 F C 1.813 177.752 175.800 0.231 0.000 1.166 47 F CA 3.461 61.533 58.000 0.120 0.000 1.156 47 F CB -0.224 38.838 39.000 0.104 0.000 0.995 47 F HN 1.121 nan 8.300 nan 0.000 0.477 48 G N -1.350 107.562 108.800 0.187 0.000 2.323 48 G HA2 0.404 4.368 3.960 0.007 0.000 0.291 48 G HA3 0.404 4.368 3.960 0.007 0.000 0.291 48 G C -1.797 173.005 174.900 -0.164 0.000 1.278 48 G CA -0.275 44.697 45.100 -0.212 0.000 0.860 48 G HN 0.731 nan 8.290 nan 0.000 0.504 49 S N -0.945 114.455 115.700 -0.501 0.000 2.547 49 S HA 0.825 5.299 4.470 0.007 0.000 0.281 49 S C -1.322 173.064 174.600 -0.356 0.000 1.118 49 S CA -0.781 57.252 58.200 -0.278 0.000 0.947 49 S CB 1.717 64.828 63.200 -0.148 0.000 1.053 49 S HN 0.748 nan 8.310 nan 0.000 0.482 50 F N 1.457 121.525 119.950 0.198 0.000 2.450 50 F HA 0.759 5.289 4.527 0.005 0.000 0.332 50 F C 0.598 176.463 175.800 0.109 0.000 1.093 50 F CA -0.441 57.682 58.000 0.205 0.000 1.003 50 F CB 1.764 40.901 39.000 0.227 0.000 1.151 50 F HN 0.922 nan 8.300 nan 0.000 0.474 51 E N -0.443 119.915 120.200 0.263 0.000 2.423 51 E HA 0.547 4.902 4.350 0.007 0.000 0.280 51 E C -1.741 174.937 176.600 0.130 0.000 1.030 51 E CA -1.134 55.359 56.400 0.155 0.000 0.812 51 E CB 1.571 31.324 29.700 0.088 0.000 1.313 51 E HN 0.357 nan 8.360 nan 0.000 0.456 52 S N 0.120 115.875 115.700 0.091 0.000 2.586 52 S HA 0.509 4.983 4.470 0.007 0.000 0.274 52 S C -0.488 174.144 174.600 0.053 0.000 1.281 52 S CA -0.633 57.609 58.200 0.070 0.000 1.035 52 S CB 0.626 63.858 63.200 0.054 0.000 0.962 52 S HN 0.343 nan 8.310 nan 0.000 0.512 53 R N 1.323 121.850 120.500 0.046 0.000 2.574 53 R HA 0.293 4.638 4.340 0.007 0.000 0.288 53 R C -1.003 175.313 176.300 0.027 0.000 1.004 53 R CA -0.598 55.522 56.100 0.033 0.000 0.895 53 R CB 1.675 31.994 30.300 0.031 0.000 1.191 53 R HN 0.586 nan 8.270 nan 0.000 0.444 54 E N 3.492 123.705 120.200 0.020 0.000 2.229 54 E HA 0.207 4.561 4.350 0.007 0.000 0.283 54 E C -0.403 176.206 176.600 0.014 0.000 1.030 54 E CA -0.366 56.044 56.400 0.017 0.000 0.836 54 E CB 1.504 31.213 29.700 0.014 0.000 1.068 54 E HN 0.200 nan 8.360 nan 0.000 0.401 55 R N 2.849 123.357 120.500 0.014 0.000 2.393 55 R HA 0.299 4.643 4.340 0.007 0.000 0.310 55 R C 0.139 176.444 176.300 0.009 0.000 0.968 55 R CA -0.880 55.227 56.100 0.011 0.000 0.867 55 R CB 1.427 31.734 30.300 0.012 0.000 1.124 55 R HN 0.240 nan 8.270 nan 0.000 0.450 56 K N 1.322 121.727 120.400 0.007 0.000 2.138 56 K HA 0.268 4.592 4.320 0.007 0.000 0.251 56 K C 0.279 176.882 176.600 0.005 0.000 1.015 56 K CA -0.427 55.864 56.287 0.006 0.000 0.917 56 K CB 0.733 33.236 32.500 0.004 0.000 1.021 56 K HN 0.644 nan 8.250 nan 0.000 0.485 57 A N 2.267 125.090 122.820 0.005 0.000 2.531 57 A HA 0.111 4.435 4.320 0.007 0.000 0.236 57 A C 0.355 177.941 177.584 0.004 0.000 1.062 57 A CA 0.127 52.166 52.037 0.004 0.000 0.760 57 A CB -0.064 18.938 19.000 0.004 0.000 0.995 57 A HN 0.796 nan 8.150 nan 0.000 0.501 58 R N 1.685 122.187 120.500 0.004 0.000 2.808 58 R HA 0.562 4.907 4.340 0.007 0.000 0.272 58 R C -1.160 175.142 176.300 0.003 0.000 0.995 58 R CA -0.839 55.263 56.100 0.003 0.000 0.917 58 R CB 1.347 31.649 30.300 0.003 0.000 1.217 58 R HN 0.662 nan 8.270 nan 0.000 0.471 59 E N 0.400 120.601 120.200 0.002 0.000 2.316 59 E HA 0.299 4.653 4.350 0.007 0.000 0.275 59 E C -0.316 176.285 176.600 0.002 0.000 1.029 59 E CA -0.077 56.324 56.400 0.002 0.000 0.871 59 E CB 1.584 31.285 29.700 0.001 0.000 1.022 59 E HN 0.682 nan 8.360 nan 0.000 0.418 60 G N 2.548 111.349 108.800 0.002 0.000 3.015 60 G HA2 0.598 4.562 3.960 0.007 0.000 0.281 60 G HA3 0.598 4.562 3.960 0.007 0.000 0.281 60 G C -1.097 173.804 174.900 0.002 0.000 1.386 60 G CA -0.623 44.478 45.100 0.002 0.000 0.959 60 G HN 0.400 nan 8.290 nan 0.000 0.522 61 R N 0.121 120.622 120.500 0.002 0.000 2.564 61 R HA 0.249 4.594 4.340 0.007 0.000 0.284 61 R C -1.263 175.038 176.300 0.002 0.000 1.031 61 R CA -0.800 55.301 56.100 0.002 0.000 0.904 61 R CB 1.610 31.911 30.300 0.001 0.000 1.199 61 R HN 0.519 nan 8.270 nan 0.000 0.443 62 N N 5.001 123.702 118.700 0.002 0.000 2.420 62 N HA 0.073 4.817 4.740 0.007 0.000 0.262 62 N C -1.729 173.782 175.510 0.002 0.000 1.144 62 N CA -1.466 51.585 53.050 0.002 0.000 0.952 62 N CB 1.441 39.929 38.487 0.002 0.000 1.081 62 N HN 0.419 nan 8.380 nan 0.000 0.480 63 P HA -0.062 nan 4.420 nan 0.000 0.225 63 P C 0.581 177.882 177.300 0.001 0.000 1.156 63 P CA 0.949 64.050 63.100 0.002 0.000 0.787 63 P CB 0.541 32.242 31.700 0.002 0.000 0.802 64 K N -0.285 120.116 120.400 0.001 0.000 2.305 64 K HA 0.049 4.373 4.320 0.007 0.000 0.199 64 K C 1.687 178.288 176.600 0.001 0.000 1.047 64 K CA 1.573 57.861 56.287 0.001 0.000 0.976 64 K CB -0.553 31.948 32.500 0.001 0.000 0.765 64 K HN 0.317 nan 8.250 nan 0.000 0.474 65 T N -3.498 111.057 114.554 0.001 0.000 3.004 65 T HA 0.093 4.447 4.350 0.007 0.000 0.266 65 T C 0.726 175.426 174.700 0.001 0.000 0.986 65 T CA 0.297 62.398 62.100 0.001 0.000 0.902 65 T CB 0.020 68.889 68.868 0.001 0.000 1.118 65 T HN 0.145 nan 8.240 nan 0.000 0.522 66 N N 0.998 119.699 118.700 0.001 0.000 2.929 66 N HA -0.230 4.514 4.740 0.007 0.000 0.234 66 N C -0.241 175.269 175.510 0.001 0.000 0.908 66 N CA 1.356 54.407 53.050 0.001 0.000 0.993 66 N CB -1.419 37.069 38.487 0.001 0.000 1.075 66 N HN 0.804 nan 8.380 nan 0.000 0.603 67 E N 1.103 121.303 120.200 0.001 0.000 2.299 67 E HA 0.036 4.390 4.350 0.007 0.000 0.272 67 E C -0.143 176.457 176.600 0.001 0.000 1.043 67 E CA -0.329 56.072 56.400 0.001 0.000 0.895 67 E CB 0.474 30.175 29.700 0.001 0.000 1.011 67 E HN 0.203 nan 8.360 nan 0.000 0.432 68 K N 4.145 124.546 120.400 0.001 0.000 2.401 68 K HA 0.132 4.456 4.320 0.007 0.000 0.278 68 K C -0.608 175.993 176.600 0.002 0.000 1.018 68 K CA 0.171 56.459 56.287 0.001 0.000 0.981 68 K CB 0.355 32.855 32.500 0.001 0.000 0.933 68 K HN 0.400 nan 8.250 nan 0.000 0.477 69 M N 0.681 120.282 119.600 0.002 0.000 2.704 69 M HA 0.482 4.966 4.480 0.007 0.000 0.284 69 M C -1.112 175.189 176.300 0.002 0.000 1.275 69 M CA -0.638 54.663 55.300 0.002 0.000 0.811 69 M CB 1.548 34.149 32.600 0.002 0.000 1.741 69 M HN 0.440 nan 8.290 nan 0.000 0.458 70 E N 0.965 121.166 120.200 0.002 0.000 2.129 70 E HA 0.539 4.893 4.350 0.007 0.000 0.268 70 E C -1.399 175.203 176.600 0.003 0.000 0.900 70 E CA -0.578 55.824 56.400 0.003 0.000 0.755 70 E CB 0.944 30.645 29.700 0.003 0.000 1.117 70 E HN 0.742 nan 8.360 nan 0.000 0.410 71 I N 7.482 128.054 120.570 0.004 0.000 2.587 71 I HA 0.088 4.262 4.170 0.007 0.000 0.284 71 I C -1.794 174.326 176.117 0.005 0.000 1.134 71 I CA -1.452 59.850 61.300 0.004 0.000 1.410 71 I CB 0.214 38.217 38.000 0.005 0.000 1.392 71 I HN 0.359 nan 8.210 nan 0.000 0.545 72 P HA 0.129 nan 4.420 nan 0.000 0.274 72 P C -0.455 176.849 177.300 0.006 0.000 1.231 72 P CA -0.445 62.658 63.100 0.005 0.000 0.790 72 P CB 0.703 32.406 31.700 0.005 0.000 0.951 73 A N 1.635 124.459 122.820 0.006 0.000 2.520 73 A HA 0.420 4.744 4.320 0.007 0.000 0.235 73 A C 0.601 178.190 177.584 0.009 0.000 1.065 73 A CA 0.773 52.815 52.037 0.007 0.000 0.764 73 A CB -0.572 18.432 19.000 0.007 0.000 1.002 73 A HN 0.647 nan 8.150 nan 0.000 0.502 74 T N 0.121 114.681 114.554 0.011 0.000 2.762 74 T HA 0.596 4.950 4.350 0.007 0.000 0.301 74 T C -0.943 173.767 174.700 0.015 0.000 1.299 74 T CA -0.695 61.412 62.100 0.013 0.000 1.005 74 T CB 1.085 69.961 68.868 0.013 0.000 1.377 74 T HN 0.857 nan 8.240 nan 0.000 0.504 75 R N 1.239 121.750 120.500 0.018 0.000 2.599 75 R HA 0.763 5.107 4.340 0.007 0.000 0.295 75 R C -1.146 175.170 176.300 0.028 0.000 0.963 75 R CA -0.643 55.471 56.100 0.023 0.000 0.883 75 R CB 1.489 31.802 30.300 0.023 0.000 1.171 75 R HN 0.590 nan 8.270 nan 0.000 0.450 76 V N 1.301 121.236 119.914 0.035 0.000 2.876 76 V HA 0.704 4.828 4.120 0.007 0.000 0.312 76 V C -2.735 173.396 176.094 0.062 0.000 1.085 76 V CA -2.800 59.526 62.300 0.043 0.000 0.945 76 V CB 1.811 33.658 31.823 0.040 0.000 1.017 76 V HN 0.679 nan 8.190 nan 0.000 0.428 77 P HA 0.590 nan 4.420 nan 0.000 0.271 77 P C -0.532 176.854 177.300 0.144 0.000 1.216 77 P CA 0.318 63.486 63.100 0.115 0.000 0.771 77 P CB 1.053 32.817 31.700 0.106 0.000 0.864 78 A N 2.940 125.872 122.820 0.187 0.000 2.479 78 A HA 0.838 5.162 4.320 0.007 0.000 0.296 78 A C -1.708 176.044 177.584 0.281 0.000 1.121 78 A CA -0.509 51.637 52.037 0.181 0.000 0.743 78 A CB 1.198 20.257 19.000 0.099 0.000 1.323 78 A HN 0.448 nan 8.150 nan 0.000 0.415 79 F N 0.546 120.500 119.950 0.007 0.000 2.581 79 F HA 0.655 5.185 4.527 0.004 0.000 0.311 79 F C -0.539 175.161 175.800 -0.167 0.000 1.113 79 F CA -0.236 57.690 58.000 -0.123 0.000 0.935 79 F CB 2.277 41.214 39.000 -0.105 0.000 1.232 79 F HN 0.391 nan 8.300 nan 0.000 0.445 80 S N 4.160 119.256 115.700 -1.007 0.000 2.456 80 S HA 0.782 5.256 4.470 0.007 0.000 0.316 80 S C -0.497 173.306 174.600 -1.329 0.000 1.089 80 S CA -0.552 57.133 58.200 -0.857 0.000 1.101 80 S CB 1.314 64.233 63.200 -0.468 0.000 0.995 80 S HN 0.875 nan 8.310 nan 0.000 0.468 81 A N 3.056 125.314 122.820 -0.938 0.000 2.409 81 A HA 0.639 4.963 4.320 0.007 0.000 0.267 81 A C 0.858 178.226 177.584 -0.360 0.000 1.127 81 A CA -0.285 51.353 52.037 -0.665 0.000 0.795 81 A CB -0.113 18.613 19.000 -0.457 0.000 1.061 81 A HN 0.849 nan 8.150 nan 0.000 0.502 82 G N 0.582 109.256 108.800 -0.210 0.000 2.616 82 G HA2 0.285 4.249 3.960 0.007 0.000 0.268 82 G HA3 0.285 4.249 3.960 0.007 0.000 0.268 82 G C 0.911 175.803 174.900 -0.014 0.000 1.213 82 G CA -0.250 44.798 45.100 -0.087 0.000 0.926 82 G HN 0.849 nan 8.290 nan 0.000 0.523 83 K N -0.536 119.861 120.400 -0.005 0.000 2.032 83 K HA -0.125 4.199 4.320 0.007 0.000 0.209 83 K C 2.405 179.034 176.600 0.049 0.000 1.048 83 K CA 1.222 57.514 56.287 0.009 0.000 0.927 83 K CB -0.227 32.275 32.500 0.004 0.000 0.712 83 K HN 0.316 nan 8.250 nan 0.000 0.441 84 L N 0.776 122.042 121.223 0.072 0.000 2.141 84 L HA -0.122 4.222 4.340 0.007 0.000 0.209 84 L C 2.066 179.028 176.870 0.153 0.000 1.094 84 L CA 1.425 56.318 54.840 0.088 0.000 0.763 84 L CB -0.641 41.462 42.059 0.074 0.000 0.908 84 L HN 0.131 nan 8.230 nan 0.000 0.437 85 F N 0.696 120.639 119.950 -0.012 0.000 2.084 85 F HA -0.136 4.397 4.527 0.010 0.000 0.296 85 F C 2.630 178.412 175.800 -0.030 0.000 1.111 85 F CA 1.578 59.560 58.000 -0.029 0.000 1.224 85 F CB -0.541 38.387 39.000 -0.121 0.000 0.991 85 F HN 0.065 nan 8.300 nan 0.000 0.471 86 R N -0.000 120.584 120.500 0.140 0.000 2.152 86 R HA -0.145 4.199 4.340 0.007 0.000 0.232 86 R C 1.959 178.284 176.300 0.042 0.000 1.117 86 R CA 1.495 57.600 56.100 0.009 0.000 0.981 86 R CB -0.329 29.943 30.300 -0.047 0.000 0.870 86 R HN 0.426 nan 8.270 nan 0.000 0.451 87 E N -0.111 120.131 120.200 0.069 0.000 2.318 87 E HA -0.033 4.321 4.350 0.007 0.000 0.193 87 E C 1.561 178.201 176.600 0.065 0.000 0.998 87 E CA 0.346 56.777 56.400 0.051 0.000 0.859 87 E CB 0.376 30.101 29.700 0.040 0.000 0.812 87 E HN 0.103 nan 8.360 nan 0.000 0.492 88 K N 0.322 120.785 120.400 0.105 0.000 2.243 88 K HA 0.011 4.335 4.320 0.007 0.000 0.201 88 K C 2.002 178.666 176.600 0.106 0.000 1.051 88 K CA 0.501 56.849 56.287 0.101 0.000 0.970 88 K CB 0.164 32.731 32.500 0.112 0.000 0.755 88 K HN 0.040 nan 8.250 nan 0.000 0.465 89 V N 0.857 120.847 119.914 0.125 0.000 2.591 89 V HA -0.005 4.119 4.120 0.007 0.000 0.249 89 V C 0.882 177.000 176.094 0.039 0.000 1.053 89 V CA 1.146 63.496 62.300 0.084 0.000 1.068 89 V CB -0.187 31.666 31.823 0.051 0.000 0.689 89 V HN 0.225 nan 8.190 nan 0.000 0.462 90 A N 0.573 123.411 122.820 0.031 0.000 2.679 90 A HA 0.675 4.999 4.320 0.007 0.000 0.288 90 A C -3.055 174.539 177.584 0.017 0.000 1.160 90 A CA -1.132 50.914 52.037 0.015 0.000 0.763 90 A CB 0.742 19.741 19.000 -0.001 0.000 1.270 90 A HN 0.176 nan 8.150 nan 0.000 0.417 91 P HA 0.405 nan 4.420 nan 0.000 0.271 91 P C -1.990 175.316 177.300 0.010 0.000 1.220 91 P CA -0.440 62.671 63.100 0.018 0.000 0.768 91 P CB 0.101 31.813 31.700 0.019 0.000 0.848 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.102 63.100 0.004 0.000 0.800 92 P CB 0.000 31.702 31.700 0.003 0.000 0.726