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 1p71_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PPK 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 N N 3.456 122.160 118.700 0.007 0.000 2.491 2 N HA 0.416 5.156 4.740 0.000 0.000 0.279 2 N C 0.397 175.905 175.510 -0.003 0.000 1.236 2 N CA -0.617 52.435 53.050 0.003 0.000 0.982 2 N CB 0.667 39.155 38.487 0.002 0.000 1.194 2 N HN 0.697 nan 8.380 nan 0.000 0.582 3 K N -0.698 119.697 120.400 -0.007 0.000 2.034 3 K HA -0.166 4.154 4.320 0.000 0.000 0.214 3 K C 1.796 178.387 176.600 -0.014 0.000 1.051 3 K CA 2.055 58.334 56.287 -0.014 0.000 0.931 3 K CB -1.049 31.440 32.500 -0.018 0.000 0.715 3 K HN 0.730 nan 8.250 nan 0.000 0.446 4 G N 0.499 109.293 108.800 -0.011 0.000 2.450 4 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 4 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 4 G C 1.147 176.041 174.900 -0.010 0.000 1.130 4 G CA 1.003 46.097 45.100 -0.011 0.000 0.760 4 G HN 0.474 nan 8.290 nan 0.000 0.557 5 E N -0.659 119.537 120.200 -0.008 0.000 2.158 5 E HA 0.028 4.378 4.350 0.000 0.000 0.191 5 E C 2.312 178.907 176.600 -0.009 0.000 0.982 5 E CA 0.193 56.589 56.400 -0.006 0.000 0.823 5 E CB -0.068 29.631 29.700 -0.002 0.000 0.766 5 E HN 0.337 nan 8.360 nan 0.000 0.468 6 L N 0.601 121.817 121.223 -0.012 0.000 2.056 6 L HA -0.122 4.218 4.340 0.000 0.000 0.207 6 L C 2.128 178.984 176.870 -0.024 0.000 1.078 6 L CA 1.351 56.180 54.840 -0.018 0.000 0.749 6 L CB -0.369 41.677 42.059 -0.022 0.000 0.901 6 L HN -0.059 nan 8.230 nan 0.000 0.433 7 V N 0.049 119.949 119.914 -0.023 0.000 2.332 7 V HA -0.317 3.803 4.120 0.000 0.000 0.248 7 V C 2.375 178.457 176.094 -0.020 0.000 1.055 7 V CA 2.165 64.451 62.300 -0.025 0.000 1.038 7 V CB -0.719 31.090 31.823 -0.023 0.000 0.651 7 V HN 0.528 nan 8.190 nan 0.000 0.450 8 D N -0.040 120.350 120.400 -0.016 0.000 2.123 8 D HA -0.165 4.475 4.640 0.000 0.000 0.196 8 D C 2.182 178.473 176.300 -0.014 0.000 0.992 8 D CA 1.707 55.699 54.000 -0.013 0.000 0.833 8 D CB 0.065 40.859 40.800 -0.010 0.000 0.954 8 D HN 0.466 nan 8.370 nan 0.000 0.455 9 A N 0.480 123.291 122.820 -0.015 0.000 1.969 9 A HA -0.084 4.236 4.320 0.000 0.000 0.218 9 A C 2.412 179.985 177.584 -0.019 0.000 1.169 9 A CA 0.870 52.899 52.037 -0.015 0.000 0.635 9 A CB -0.311 18.681 19.000 -0.014 0.000 0.810 9 A HN 0.142 nan 8.150 nan 0.000 0.445 10 V N -0.674 119.225 119.914 -0.024 0.000 2.878 10 V HA -0.036 4.084 4.120 0.000 0.000 0.250 10 V C 2.876 178.956 176.094 -0.025 0.000 1.075 10 V CA 1.188 63.471 62.300 -0.029 0.000 1.096 10 V CB -0.631 31.169 31.823 -0.038 0.000 0.724 10 V HN 0.569 nan 8.190 nan 0.000 0.467 11 A N -0.095 122.712 122.820 -0.021 0.000 1.933 11 A HA -0.186 4.134 4.320 0.000 0.000 0.218 11 A C 2.190 179.765 177.584 -0.015 0.000 1.175 11 A CA 1.619 53.645 52.037 -0.018 0.000 0.628 11 A CB -0.284 18.706 19.000 -0.016 0.000 0.814 11 A HN 0.488 nan 8.150 nan 0.000 0.444 12 E N 0.171 120.362 120.200 -0.014 0.000 2.028 12 E HA -0.122 4.228 4.350 0.000 0.000 0.190 12 E C 1.978 178.571 176.600 -0.012 0.000 0.984 12 E CA 1.285 57.678 56.400 -0.012 0.000 0.800 12 E CB -0.399 29.295 29.700 -0.010 0.000 0.758 12 E HN 0.647 nan 8.360 nan 0.000 0.448 13 K N 0.461 120.852 120.400 -0.014 0.000 2.097 13 K HA -0.042 4.278 4.320 0.000 0.000 0.206 13 K C 1.893 178.484 176.600 -0.015 0.000 1.049 13 K CA 1.254 57.532 56.287 -0.014 0.000 0.933 13 K CB -0.020 32.469 32.500 -0.018 0.000 0.717 13 K HN 0.043 nan 8.250 nan 0.000 0.442 14 A N -0.017 122.793 122.820 -0.017 0.000 2.195 14 A HA 0.079 4.399 4.320 0.000 0.000 0.210 14 A C 0.588 178.163 177.584 -0.013 0.000 1.165 14 A CA 0.200 52.227 52.037 -0.016 0.000 0.806 14 A CB 0.178 19.166 19.000 -0.020 0.000 0.847 14 A HN 0.121 nan 8.150 nan 0.000 0.482 15 S N -1.038 114.655 115.700 -0.012 0.000 3.797 15 S HA -0.132 4.338 4.470 0.000 0.000 0.374 15 S C 0.187 174.781 174.600 -0.011 0.000 0.970 15 S CA 0.486 58.680 58.200 -0.010 0.000 1.177 15 S CB -2.325 60.870 63.200 -0.009 0.000 0.891 15 S HN 1.649 nan 8.310 nan 0.000 0.491 16 V N -1.773 118.134 119.914 -0.013 0.000 3.302 16 V HA 0.927 5.047 4.120 0.000 0.000 0.304 16 V C 1.003 177.090 176.094 -0.012 0.000 1.209 16 V CA -0.187 62.106 62.300 -0.012 0.000 1.032 16 V CB 1.164 32.978 31.823 -0.015 0.000 1.219 16 V HN 0.442 nan 8.190 nan 0.000 0.469 17 T N -0.815 113.732 114.554 -0.012 0.000 2.766 17 T HA 0.234 4.584 4.350 0.000 0.000 0.295 17 T C 0.954 175.646 174.700 -0.013 0.000 1.024 17 T CA 0.407 62.500 62.100 -0.011 0.000 1.018 17 T CB 0.683 69.544 68.868 -0.011 0.000 1.002 17 T HN 0.794 nan 8.240 nan 0.000 0.532 18 K N 0.867 121.259 120.400 -0.012 0.000 2.097 18 K HA -0.036 4.284 4.320 0.000 0.000 0.205 18 K C 2.279 178.870 176.600 -0.015 0.000 1.050 18 K CA 1.074 57.353 56.287 -0.014 0.000 0.938 18 K CB -0.091 32.401 32.500 -0.012 0.000 0.718 18 K HN 0.538 nan 8.250 nan 0.000 0.442 19 K N 1.087 121.479 120.400 -0.014 0.000 2.280 19 K HA -0.165 4.155 4.320 0.000 0.000 0.202 19 K C 1.875 178.465 176.600 -0.016 0.000 1.047 19 K CA 1.223 57.502 56.287 -0.014 0.000 0.942 19 K CB 0.209 32.702 32.500 -0.012 0.000 0.739 19 K HN 0.171 nan 8.250 nan 0.000 0.457 20 Q N -1.062 118.729 119.800 -0.017 0.000 2.259 20 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 20 Q C 1.975 177.962 176.000 -0.022 0.000 0.938 20 Q CA 0.661 56.453 55.803 -0.018 0.000 0.872 20 Q CB 0.186 28.915 28.738 -0.017 0.000 0.971 20 Q HN 0.308 nan 8.270 nan 0.000 0.494 21 A N 1.484 124.290 122.820 -0.023 0.000 1.873 21 A HA -0.308 4.012 4.320 0.000 0.000 0.218 21 A C 1.677 179.242 177.584 -0.030 0.000 1.193 21 A CA 2.203 54.223 52.037 -0.028 0.000 0.629 21 A CB -0.872 18.112 19.000 -0.026 0.000 0.826 21 A HN 0.475 nan 8.150 nan 0.000 0.447 22 D N -0.670 119.715 120.400 -0.026 0.000 2.097 22 D HA -0.030 4.610 4.640 0.000 0.000 0.195 22 D C 1.985 178.268 176.300 -0.029 0.000 0.989 22 D CA 1.762 55.745 54.000 -0.027 0.000 0.827 22 D CB -0.199 40.587 40.800 -0.022 0.000 0.966 22 D HN 0.358 nan 8.370 nan 0.000 0.456 23 A N -0.241 122.563 122.820 -0.025 0.000 1.930 23 A HA -0.059 4.261 4.320 0.000 0.000 0.217 23 A C 2.447 180.013 177.584 -0.030 0.000 1.175 23 A CA 1.302 53.324 52.037 -0.025 0.000 0.627 23 A CB -0.671 18.317 19.000 -0.021 0.000 0.815 23 A HN 0.244 nan 8.150 nan 0.000 0.443 24 V N -0.351 119.544 119.914 -0.031 0.000 2.307 24 V HA -0.204 3.916 4.120 0.000 0.000 0.245 24 V C 2.467 178.533 176.094 -0.047 0.000 1.045 24 V CA 1.902 64.180 62.300 -0.036 0.000 1.024 24 V CB -0.715 31.086 31.823 -0.036 0.000 0.651 24 V HN 0.587 nan 8.190 nan 0.000 0.449 25 L N 0.048 121.241 121.223 -0.050 0.000 1.994 25 L HA -0.164 4.176 4.340 0.000 0.000 0.208 25 L C 2.497 179.330 176.870 -0.061 0.000 1.071 25 L CA 2.583 57.386 54.840 -0.061 0.000 0.745 25 L CB -1.152 40.872 42.059 -0.058 0.000 0.892 25 L HN 0.362 nan 8.230 nan 0.000 0.431 26 T N 0.060 114.585 114.554 -0.049 0.000 2.665 26 T HA -0.241 4.109 4.350 0.000 0.000 0.268 26 T C 1.894 176.565 174.700 -0.050 0.000 1.035 26 T CA 1.668 63.741 62.100 -0.046 0.000 1.151 26 T CB -0.677 68.170 68.868 -0.035 0.000 0.862 26 T HN 0.554 nan 8.240 nan 0.000 0.438 27 A N 1.450 124.243 122.820 -0.045 0.000 1.877 27 A HA 0.113 4.433 4.320 0.000 0.000 0.216 27 A C 2.678 180.230 177.584 -0.054 0.000 1.186 27 A CA 1.993 54.004 52.037 -0.043 0.000 0.620 27 A CB -1.209 17.770 19.000 -0.035 0.000 0.822 27 A HN 0.525 nan 8.150 nan 0.000 0.443 28 A N -0.270 122.512 122.820 -0.063 0.000 1.908 28 A HA -0.074 4.246 4.320 0.000 0.000 0.218 28 A C 2.189 179.710 177.584 -0.106 0.000 1.181 28 A CA 1.601 53.591 52.037 -0.079 0.000 0.627 28 A CB -0.610 18.338 19.000 -0.086 0.000 0.818 28 A HN 0.490 nan 8.150 nan 0.000 0.445 29 L N -0.987 120.169 121.223 -0.111 0.000 2.056 29 L HA -0.177 4.163 4.340 0.000 0.000 0.207 29 L C 2.593 179.393 176.870 -0.117 0.000 1.078 29 L CA 1.589 56.347 54.840 -0.137 0.000 0.749 29 L CB -0.719 41.272 42.059 -0.113 0.000 0.901 29 L HN 0.464 nan 8.230 nan 0.000 0.433 30 E N -0.296 119.855 120.200 -0.081 0.000 2.077 30 E HA -0.181 4.169 4.350 0.000 0.000 0.193 30 E C 2.109 178.672 176.600 -0.061 0.000 0.989 30 E CA 1.782 58.145 56.400 -0.062 0.000 0.800 30 E CB -0.144 29.529 29.700 -0.045 0.000 0.746 30 E HN 0.425 nan 8.360 nan 0.000 0.452 31 T N 1.294 115.811 114.554 -0.062 0.000 2.708 31 T HA -0.123 4.227 4.350 0.000 0.000 0.266 31 T C 1.990 176.653 174.700 -0.061 0.000 1.037 31 T CA 0.891 62.961 62.100 -0.050 0.000 1.146 31 T CB -0.207 68.636 68.868 -0.042 0.000 0.865 31 T HN 0.087 nan 8.240 nan 0.000 0.435 32 I N 0.644 121.151 120.570 -0.105 0.000 2.163 32 I HA -0.170 4.000 4.170 0.000 0.000 0.243 32 I C 2.279 178.325 176.117 -0.118 0.000 1.085 32 I CA 1.385 62.597 61.300 -0.148 0.000 1.347 32 I CB -0.365 37.432 38.000 -0.339 0.000 1.044 32 I HN 0.219 nan 8.210 nan 0.000 0.408 33 I N 0.217 120.717 120.570 -0.116 0.000 2.208 33 I HA -0.273 3.897 4.170 0.000 0.000 0.245 33 I C 2.548 178.646 176.117 -0.032 0.000 1.097 33 I CA 1.275 62.533 61.300 -0.070 0.000 1.363 33 I CB -0.375 37.587 38.000 -0.064 0.000 1.051 33 I HN 0.278 nan 8.210 nan 0.000 0.413 34 E N 0.831 121.013 120.200 -0.031 0.000 2.047 34 E HA -0.159 4.191 4.350 0.000 0.000 0.191 34 E C 2.342 178.940 176.600 -0.003 0.000 0.987 34 E CA 1.362 57.754 56.400 -0.014 0.000 0.799 34 E CB -0.321 29.369 29.700 -0.016 0.000 0.752 34 E HN 0.474 nan 8.360 nan 0.000 0.449 35 A N 1.275 124.093 122.820 -0.003 0.000 1.865 35 A HA -0.166 4.154 4.320 0.000 0.000 0.217 35 A C 2.647 180.249 177.584 0.030 0.000 1.191 35 A CA 1.790 53.836 52.037 0.015 0.000 0.623 35 A CB -0.845 18.167 19.000 0.019 0.000 0.826 35 A HN 0.132 nan 8.150 nan 0.000 0.444 36 V N -0.040 119.895 119.914 0.035 0.000 2.295 36 V HA -0.221 3.899 4.120 0.000 0.000 0.246 36 V C 2.749 178.869 176.094 0.044 0.000 1.049 36 V CA 2.318 64.653 62.300 0.060 0.000 1.024 36 V CB -0.889 30.985 31.823 0.086 0.000 0.648 36 V HN 0.564 nan 8.190 nan 0.000 0.447 37 S N 0.707 116.424 115.700 0.028 0.000 2.419 37 S HA -0.168 4.302 4.470 0.000 0.000 0.235 37 S C 1.945 176.558 174.600 0.021 0.000 1.019 37 S CA 1.630 59.843 58.200 0.022 0.000 0.982 37 S CB -0.330 62.878 63.200 0.012 0.000 0.789 37 S HN 0.800 nan 8.310 nan 0.000 0.490 38 S N 0.061 115.773 115.700 0.020 0.000 2.605 38 S HA 0.416 4.886 4.470 0.000 0.000 0.217 38 S C 1.247 175.861 174.600 0.023 0.000 0.958 38 S CA 0.528 58.739 58.200 0.018 0.000 0.919 38 S CB 0.103 63.312 63.200 0.014 0.000 0.780 38 S HN 0.737 nan 8.310 nan 0.000 0.507 39 G N 0.659 109.477 108.800 0.030 0.000 2.141 39 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 39 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 39 G C -0.357 174.566 174.900 0.038 0.000 0.984 39 G CA 0.036 45.156 45.100 0.033 0.000 0.660 39 G HN 0.601 nan 8.290 nan 0.000 0.525 40 D N 0.419 120.845 120.400 0.043 0.000 2.225 40 D HA 0.470 5.110 4.640 0.000 0.000 0.249 40 D C 0.316 176.658 176.300 0.071 0.000 1.052 40 D CA -0.321 53.709 54.000 0.049 0.000 0.909 40 D CB 0.891 41.717 40.800 0.043 0.000 1.186 40 D HN 0.246 nan 8.370 nan 0.000 0.431 41 K N 2.214 122.658 120.400 0.073 0.000 2.201 41 K HA 0.346 4.666 4.320 0.000 0.000 0.278 41 K C -1.157 175.516 176.600 0.121 0.000 1.027 41 K CA -0.666 55.680 56.287 0.099 0.000 0.909 41 K CB 0.921 33.464 32.500 0.072 0.000 1.062 41 K HN 0.156 nan 8.250 nan 0.000 0.465 42 V N 4.155 124.183 119.914 0.190 0.000 2.333 42 V HA 0.197 4.317 4.120 0.000 0.000 0.274 42 V C -0.343 175.907 176.094 0.260 0.000 1.028 42 V CA -0.500 61.934 62.300 0.223 0.000 0.851 42 V CB 1.285 33.269 31.823 0.268 0.000 1.000 42 V HN 0.799 nan 8.190 nan 0.000 0.456 43 T N 7.206 121.869 114.554 0.182 0.000 2.791 43 T HA 0.599 4.949 4.350 0.000 0.000 0.288 43 T C -0.353 174.448 174.700 0.169 0.000 0.999 43 T CA -0.239 61.954 62.100 0.156 0.000 0.952 43 T CB 0.622 69.544 68.868 0.089 0.000 0.938 43 T HN 0.385 nan 8.240 nan 0.000 0.444 44 L N 3.890 125.249 121.223 0.227 0.000 2.324 44 L HA 0.454 4.794 4.340 0.000 0.000 0.274 44 L C 0.184 177.176 176.870 0.204 0.000 1.012 44 L CA -1.164 53.813 54.840 0.227 0.000 0.859 44 L CB 1.139 43.389 42.059 0.318 0.000 1.224 44 L HN 0.350 nan 8.230 nan 0.000 0.429 45 V N 2.727 122.720 119.914 0.131 0.000 2.681 45 V HA 0.014 4.134 4.120 0.000 0.000 0.306 45 V C 1.513 177.686 176.094 0.131 0.000 1.077 45 V CA 1.351 63.713 62.300 0.104 0.000 1.224 45 V CB 0.162 32.027 31.823 0.069 0.000 0.879 45 V HN 1.126 nan 8.190 nan 0.000 0.494 46 G N 3.086 111.959 108.800 0.122 0.000 2.168 46 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 46 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 46 G C 0.239 175.276 174.900 0.228 0.000 0.977 46 G CA 0.930 46.109 45.100 0.132 0.000 0.659 46 G HN 0.964 nan 8.290 nan 0.000 0.533 47 F N -0.185 119.822 119.950 0.096 0.000 2.083 47 F HA 0.515 5.042 4.527 0.000 0.000 0.259 47 F C 1.264 177.238 175.800 0.291 0.000 0.953 47 F CA 2.037 60.141 58.000 0.173 0.000 1.156 47 F CB 0.609 39.708 39.000 0.165 0.000 1.297 47 F HN 0.942 nan 8.300 nan 0.000 0.733 48 G N 0.171 109.095 108.800 0.206 0.000 2.352 48 G HA2 0.393 4.353 3.960 0.000 0.000 0.283 48 G HA3 0.393 4.353 3.960 0.000 0.000 0.283 48 G C -1.715 173.188 174.900 0.006 0.000 1.308 48 G CA -0.243 44.777 45.100 -0.134 0.000 0.892 48 G HN 0.789 nan 8.290 nan 0.000 0.504 49 S N -1.141 114.387 115.700 -0.287 0.000 2.570 49 S HA 0.864 5.334 4.470 0.000 0.000 0.286 49 S C -1.388 173.083 174.600 -0.215 0.000 1.099 49 S CA -0.812 57.340 58.200 -0.080 0.000 0.913 49 S CB 2.054 65.229 63.200 -0.042 0.000 1.085 49 S HN 0.867 nan 8.310 nan 0.000 0.480 50 F N 1.189 121.270 119.950 0.218 0.000 2.482 50 F HA 0.699 5.226 4.527 -0.000 0.000 0.331 50 F C 0.446 176.314 175.800 0.114 0.000 1.115 50 F CA -0.394 57.734 58.000 0.212 0.000 0.955 50 F CB 1.955 41.088 39.000 0.222 0.000 1.136 50 F HN 0.928 nan 8.300 nan 0.000 0.452 51 E N 0.033 120.379 120.200 0.244 0.000 2.430 51 E HA 0.475 4.825 4.350 0.000 0.000 0.279 51 E C -1.647 175.028 176.600 0.123 0.000 1.003 51 E CA -1.119 55.371 56.400 0.150 0.000 0.801 51 E CB 1.882 31.633 29.700 0.084 0.000 1.313 51 E HN 0.349 nan 8.360 nan 0.000 0.459 52 S N 0.120 115.873 115.700 0.088 0.000 2.513 52 S HA 0.354 4.824 4.470 0.000 0.000 0.276 52 S C -0.514 174.115 174.600 0.049 0.000 1.254 52 S CA -0.548 57.692 58.200 0.067 0.000 1.053 52 S CB 0.236 63.468 63.200 0.053 0.000 0.958 52 S HN 0.375 nan 8.310 nan 0.000 0.491 53 R N 2.830 123.356 120.500 0.043 0.000 2.514 53 R HA 0.358 4.698 4.340 0.000 0.000 0.301 53 R C -0.603 175.711 176.300 0.024 0.000 0.962 53 R CA -0.916 55.201 56.100 0.028 0.000 0.882 53 R CB 1.147 31.460 30.300 0.023 0.000 1.143 53 R HN 0.618 nan 8.270 nan 0.000 0.452 54 E N 2.357 122.568 120.200 0.017 0.000 2.338 54 E HA 0.145 4.495 4.350 0.000 0.000 0.272 54 E C -0.405 176.202 176.600 0.012 0.000 1.029 54 E CA -0.245 56.163 56.400 0.014 0.000 0.872 54 E CB 1.421 31.128 29.700 0.011 0.000 1.015 54 E HN 0.223 nan 8.360 nan 0.000 0.417 55 R N 1.837 122.344 120.500 0.012 0.000 2.480 55 R HA 0.217 4.557 4.340 0.000 0.000 0.306 55 R C -0.406 175.899 176.300 0.008 0.000 0.958 55 R CA -0.488 55.617 56.100 0.009 0.000 0.861 55 R CB 0.966 31.273 30.300 0.011 0.000 1.171 55 R HN 0.261 nan 8.270 nan 0.000 0.445 56 K N 1.877 122.281 120.400 0.006 0.000 2.276 56 K HA 0.333 4.653 4.320 0.000 0.000 0.259 56 K C -0.052 176.551 176.600 0.005 0.000 1.001 56 K CA -0.039 56.251 56.287 0.005 0.000 0.927 56 K CB 0.583 33.085 32.500 0.003 0.000 0.969 56 K HN 0.690 nan 8.250 nan 0.000 0.490 57 A N 2.187 125.009 122.820 0.004 0.000 2.520 57 A HA 0.082 4.402 4.320 0.000 0.000 0.235 57 A C 0.114 177.700 177.584 0.003 0.000 1.065 57 A CA 0.331 52.370 52.037 0.004 0.000 0.764 57 A CB 0.055 19.057 19.000 0.004 0.000 1.002 57 A HN 0.871 nan 8.150 nan 0.000 0.502 58 R N 0.855 121.357 120.500 0.004 0.000 2.795 58 R HA 0.550 4.890 4.340 0.000 0.000 0.268 58 R C -1.349 174.953 176.300 0.003 0.000 1.041 58 R CA -0.895 55.206 56.100 0.003 0.000 0.927 58 R CB 1.072 31.374 30.300 0.003 0.000 1.235 58 R HN 0.738 nan 8.270 nan 0.000 0.463 59 E N 0.530 120.731 120.200 0.002 0.000 2.216 59 E HA 0.585 4.935 4.350 0.000 0.000 0.279 59 E C -0.504 176.098 176.600 0.002 0.000 0.997 59 E CA -1.017 55.384 56.400 0.002 0.000 0.817 59 E CB 2.009 31.709 29.700 0.001 0.000 1.096 59 E HN 0.740 nan 8.360 nan 0.000 0.393 60 G N 1.533 110.335 108.800 0.002 0.000 3.021 60 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 60 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 60 G C -1.253 173.648 174.900 0.002 0.000 1.291 60 G CA -1.001 44.101 45.100 0.002 0.000 0.834 60 G HN 0.462 nan 8.290 nan 0.000 0.564 61 R N -0.495 120.007 120.500 0.002 0.000 2.626 61 R HA 0.305 4.645 4.340 0.000 0.000 0.274 61 R C -1.375 174.926 176.300 0.002 0.000 1.031 61 R CA -0.684 55.418 56.100 0.002 0.000 0.898 61 R CB 1.671 31.972 30.300 0.002 0.000 1.222 61 R HN 0.589 nan 8.270 nan 0.000 0.455 62 N N 4.441 123.142 118.700 0.002 0.000 2.420 62 N HA 0.130 4.870 4.740 0.000 0.000 0.262 62 N C -1.589 173.922 175.510 0.002 0.000 1.144 62 N CA -1.570 51.481 53.050 0.002 0.000 0.952 62 N CB 1.156 39.645 38.487 0.002 0.000 1.081 62 N HN 0.337 nan 8.380 nan 0.000 0.480 63 P HA -0.111 nan 4.420 nan 0.000 0.225 63 P C 0.487 177.788 177.300 0.002 0.000 1.156 63 P CA 0.972 64.074 63.100 0.002 0.000 0.787 63 P CB 0.377 32.078 31.700 0.002 0.000 0.802 64 K N -0.161 120.240 120.400 0.002 0.000 2.076 64 K HA 0.011 4.331 4.320 0.000 0.000 0.204 64 K C 1.920 178.521 176.600 0.002 0.000 1.051 64 K CA 1.962 58.250 56.287 0.002 0.000 0.949 64 K CB -0.943 31.558 32.500 0.002 0.000 0.726 64 K HN 0.310 nan 8.250 nan 0.000 0.443 65 T N -3.246 111.308 114.554 0.002 0.000 2.975 65 T HA 0.082 4.432 4.350 0.000 0.000 0.257 65 T C 0.687 175.388 174.700 0.001 0.000 1.003 65 T CA 0.395 62.496 62.100 0.001 0.000 0.932 65 T CB 0.013 68.882 68.868 0.001 0.000 1.087 65 T HN 0.174 nan 8.240 nan 0.000 0.512 66 N N 0.985 119.686 118.700 0.001 0.000 2.828 66 N HA -0.207 4.533 4.740 0.000 0.000 0.248 66 N C -0.311 175.199 175.510 0.001 0.000 1.044 66 N CA 1.085 54.136 53.050 0.001 0.000 0.851 66 N CB -1.408 37.080 38.487 0.001 0.000 1.136 66 N HN 0.845 nan 8.380 nan 0.000 0.572 67 E N 0.874 121.075 120.200 0.001 0.000 2.338 67 E HA 0.089 4.439 4.350 0.000 0.000 0.272 67 E C -0.327 176.274 176.600 0.001 0.000 1.029 67 E CA -0.592 55.809 56.400 0.001 0.000 0.872 67 E CB 0.504 30.205 29.700 0.001 0.000 1.015 67 E HN 0.037 nan 8.360 nan 0.000 0.417 68 K N 4.027 124.428 120.400 0.001 0.000 2.414 68 K HA 0.083 4.403 4.320 0.000 0.000 0.272 68 K C 0.176 176.777 176.600 0.002 0.000 0.993 68 K CA 0.474 56.762 56.287 0.001 0.000 0.964 68 K CB 0.488 32.989 32.500 0.001 0.000 0.925 68 K HN 0.603 nan 8.250 nan 0.000 0.487 69 M N -0.357 119.245 119.600 0.002 0.000 2.631 69 M HA 0.430 4.910 4.480 0.000 0.000 0.288 69 M C -0.769 175.533 176.300 0.002 0.000 1.260 69 M CA -0.931 54.370 55.300 0.002 0.000 0.842 69 M CB 2.220 34.822 32.600 0.003 0.000 1.743 69 M HN 0.380 nan 8.290 nan 0.000 0.461 70 E N 1.734 121.935 120.200 0.003 0.000 2.133 70 E HA 0.548 4.898 4.350 0.000 0.000 0.274 70 E C -1.640 174.962 176.600 0.003 0.000 0.930 70 E CA -0.573 55.829 56.400 0.003 0.000 0.770 70 E CB 1.245 30.946 29.700 0.003 0.000 1.104 70 E HN 0.712 nan 8.360 nan 0.000 0.403 71 I N 7.312 127.884 120.570 0.004 0.000 2.379 71 I HA 0.222 4.392 4.170 0.000 0.000 0.290 71 I C -1.962 174.158 176.117 0.005 0.000 1.063 71 I CA -2.054 59.249 61.300 0.005 0.000 1.351 71 I CB 0.769 38.772 38.000 0.005 0.000 1.410 71 I HN 0.479 nan 8.210 nan 0.000 0.505 72 P HA 0.090 nan 4.420 nan 0.000 0.272 72 P C -0.452 176.852 177.300 0.006 0.000 1.240 72 P CA -0.388 62.715 63.100 0.005 0.000 0.791 72 P CB 0.538 32.242 31.700 0.006 0.000 0.978 73 A N 0.915 123.738 122.820 0.006 0.000 2.466 73 A HA 0.460 4.780 4.320 0.000 0.000 0.238 73 A C 0.542 178.131 177.584 0.009 0.000 1.074 73 A CA 0.924 52.966 52.037 0.007 0.000 0.774 73 A CB -0.511 18.493 19.000 0.007 0.000 1.015 73 A HN 0.570 nan 8.150 nan 0.000 0.498 74 T N 0.341 114.902 114.554 0.011 0.000 2.645 74 T HA 0.620 4.970 4.350 0.000 0.000 0.300 74 T C -1.035 173.674 174.700 0.015 0.000 1.210 74 T CA -0.700 61.408 62.100 0.013 0.000 1.034 74 T CB 0.870 69.746 68.868 0.013 0.000 1.537 74 T HN 0.755 nan 8.240 nan 0.000 0.492 75 R N 0.508 121.019 120.500 0.019 0.000 2.686 75 R HA 0.735 5.075 4.340 0.000 0.000 0.286 75 R C -1.242 175.076 176.300 0.029 0.000 0.969 75 R CA -0.867 55.248 56.100 0.024 0.000 0.898 75 R CB 2.183 32.497 30.300 0.025 0.000 1.183 75 R HN 0.561 nan 8.270 nan 0.000 0.456 76 V N -0.583 119.353 119.914 0.036 0.000 2.925 76 V HA 0.666 4.786 4.120 0.000 0.000 0.311 76 V C -2.695 173.437 176.094 0.063 0.000 1.104 76 V CA -2.727 59.600 62.300 0.044 0.000 0.954 76 V CB 2.082 33.928 31.823 0.039 0.000 1.022 76 V HN 0.610 nan 8.190 nan 0.000 0.427 77 P HA 0.604 nan 4.420 nan 0.000 0.275 77 P C -0.633 176.751 177.300 0.140 0.000 1.227 77 P CA 0.083 63.258 63.100 0.125 0.000 0.781 77 P CB 1.509 33.293 31.700 0.141 0.000 0.906 78 A N 2.796 125.714 122.820 0.164 0.000 2.449 78 A HA 0.676 4.996 4.320 0.000 0.000 0.302 78 A C -1.665 176.011 177.584 0.154 0.000 1.048 78 A CA -0.542 51.573 52.037 0.129 0.000 0.708 78 A CB 1.098 20.130 19.000 0.053 0.000 1.274 78 A HN 0.447 nan 8.150 nan 0.000 0.410 79 F N 1.805 121.697 119.950 -0.096 0.000 2.469 79 F HA 0.703 5.230 4.527 -0.000 0.000 0.332 79 F C -0.174 175.464 175.800 -0.271 0.000 1.103 79 F CA -0.568 57.240 58.000 -0.319 0.000 0.979 79 F CB 2.191 40.980 39.000 -0.353 0.000 1.137 79 F HN 0.361 nan 8.300 nan 0.000 0.463 80 S N 4.890 119.966 115.700 -1.040 0.000 2.640 80 S HA 0.732 5.202 4.470 0.000 0.000 0.320 80 S C -0.365 173.457 174.600 -1.297 0.000 1.097 80 S CA -0.664 57.016 58.200 -0.866 0.000 1.092 80 S CB 1.148 64.070 63.200 -0.463 0.000 0.988 80 S HN 0.917 nan 8.310 nan 0.000 0.470 81 A N 2.854 124.972 122.820 -1.169 0.000 2.477 81 A HA 0.629 4.949 4.320 0.000 0.000 0.246 81 A C 0.940 178.253 177.584 -0.450 0.000 1.078 81 A CA -0.126 51.375 52.037 -0.893 0.000 0.770 81 A CB -0.146 18.440 19.000 -0.691 0.000 1.011 81 A HN 0.863 nan 8.150 nan 0.000 0.494 82 G N 0.559 109.217 108.800 -0.237 0.000 2.634 82 G HA2 0.303 4.263 3.960 0.000 0.000 0.255 82 G HA3 0.303 4.263 3.960 0.000 0.000 0.255 82 G C 0.743 175.621 174.900 -0.036 0.000 1.205 82 G CA -0.391 44.651 45.100 -0.097 0.000 0.884 82 G HN 0.822 nan 8.290 nan 0.000 0.549 83 K N -0.623 119.763 120.400 -0.023 0.000 2.113 83 K HA -0.140 4.180 4.320 0.000 0.000 0.208 83 K C 2.376 178.997 176.600 0.035 0.000 1.047 83 K CA 0.873 57.156 56.287 -0.007 0.000 0.928 83 K CB -0.217 32.279 32.500 -0.007 0.000 0.716 83 K HN 0.288 nan 8.250 nan 0.000 0.446 84 L N 0.609 121.870 121.223 0.064 0.000 2.005 84 L HA -0.139 4.201 4.340 0.000 0.000 0.207 84 L C 2.031 178.991 176.870 0.149 0.000 1.072 84 L CA 1.576 56.465 54.840 0.083 0.000 0.744 84 L CB -0.872 41.231 42.059 0.073 0.000 0.895 84 L HN 0.071 nan 8.230 nan 0.000 0.433 85 F N 0.834 120.769 119.950 -0.024 0.000 2.095 85 F HA -0.227 4.300 4.527 0.000 0.000 0.298 85 F C 2.707 178.482 175.800 -0.041 0.000 1.104 85 F CA 1.689 59.667 58.000 -0.037 0.000 1.232 85 F CB -0.518 38.412 39.000 -0.117 0.000 0.987 85 F HN 0.139 nan 8.300 nan 0.000 0.475 86 R N -0.065 120.500 120.500 0.108 0.000 2.075 86 R HA -0.135 4.205 4.340 0.000 0.000 0.232 86 R C 2.094 178.409 176.300 0.025 0.000 1.126 86 R CA 1.578 57.663 56.100 -0.025 0.000 0.963 86 R CB -0.390 29.864 30.300 -0.076 0.000 0.858 86 R HN 0.382 nan 8.270 nan 0.000 0.435 87 E N 0.073 120.303 120.200 0.051 0.000 2.285 87 E HA -0.091 4.259 4.350 0.000 0.000 0.194 87 E C 1.720 178.356 176.600 0.061 0.000 0.997 87 E CA 0.520 56.946 56.400 0.042 0.000 0.845 87 E CB 0.280 30.000 29.700 0.033 0.000 0.782 87 E HN 0.097 nan 8.360 nan 0.000 0.491 88 K N 0.398 120.860 120.400 0.103 0.000 2.103 88 K HA -0.041 4.279 4.320 0.000 0.000 0.204 88 K C 2.121 178.784 176.600 0.104 0.000 1.052 88 K CA 0.600 56.950 56.287 0.104 0.000 0.945 88 K CB -0.309 32.265 32.500 0.124 0.000 0.722 88 K HN 0.045 nan 8.250 nan 0.000 0.443 89 V N 0.861 120.851 119.914 0.127 0.000 2.453 89 V HA -0.078 4.042 4.120 0.000 0.000 0.247 89 V C 1.042 177.159 176.094 0.039 0.000 1.048 89 V CA 1.446 63.798 62.300 0.086 0.000 1.049 89 V CB -0.367 31.489 31.823 0.055 0.000 0.672 89 V HN 0.259 nan 8.190 nan 0.000 0.457 90 A N 0.096 122.932 122.820 0.027 0.000 2.984 90 A HA 0.630 4.950 4.320 0.000 0.000 0.320 90 A C -2.813 174.778 177.584 0.012 0.000 1.142 90 A CA -1.168 50.875 52.037 0.011 0.000 0.772 90 A CB 0.230 19.226 19.000 -0.006 0.000 1.195 90 A HN 0.230 nan 8.150 nan 0.000 0.459 91 P HA 0.183 nan 4.420 nan 0.000 0.260 91 P C -2.347 174.957 177.300 0.008 0.000 1.172 91 P CA 0.023 63.133 63.100 0.015 0.000 0.760 91 P CB -0.094 31.615 31.700 0.016 0.000 0.773 92 P HA 0.079 nan 4.420 nan 0.000 0.268 92 P C -0.744 176.557 177.300 0.001 0.000 1.204 92 P CA 0.291 63.392 63.100 0.002 0.000 0.768 92 P CB 0.485 32.186 31.700 0.002 0.000 0.842 93 K N 0.000 120.399 120.400 -0.001 0.000 2.780 93 K HA 0.000 4.320 4.320 0.000 0.000 0.191 93 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 93 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 93 K HN 0.000 nan 8.250 nan 0.000 0.543