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 2o38_1_B DATA FIRST_RESID 28 DATA SEQUENCE PDAEERQTKL RLAYALNAVI DRARLSQAAA AARLGINQPK VSALRNYKLE DATA SEQUENCE GFSVERLXTL LNALDQDVEI VIRKKPRSRA AARISVVAA 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.307 177.300 0.012 0.000 1.155 28 P CA 0.000 63.106 63.100 0.009 0.000 0.800 28 P CB 0.000 31.705 31.700 0.009 0.000 0.726 29 D N 0.424 120.831 120.400 0.013 0.000 2.219 29 D HA 0.038 4.678 4.640 0.000 0.000 0.205 29 D C 1.793 178.104 176.300 0.018 0.000 0.970 29 D CA 1.446 55.456 54.000 0.017 0.000 0.851 29 D CB -0.149 40.661 40.800 0.017 0.000 0.943 29 D HN 0.329 nan 8.370 nan 0.000 0.488 30 A N 0.389 123.218 122.820 0.014 0.000 1.908 30 A HA -0.228 4.092 4.320 0.000 0.000 0.218 30 A C 2.118 179.710 177.584 0.014 0.000 1.181 30 A CA 1.833 53.878 52.037 0.013 0.000 0.627 30 A CB -0.736 18.269 19.000 0.008 0.000 0.818 30 A HN 0.389 nan 8.150 nan 0.000 0.445 31 E N -0.328 119.880 120.200 0.013 0.000 2.106 31 E HA -0.242 4.108 4.350 0.000 0.000 0.192 31 E C 1.988 178.600 176.600 0.019 0.000 0.984 31 E CA 1.351 57.759 56.400 0.013 0.000 0.806 31 E CB -0.149 29.558 29.700 0.011 0.000 0.750 31 E HN 0.769 nan 8.360 nan 0.000 0.458 32 E N 0.325 120.539 120.200 0.023 0.000 2.072 32 E HA -0.200 4.150 4.350 0.000 0.000 0.191 32 E C 2.174 178.797 176.600 0.038 0.000 0.985 32 E CA 0.883 57.301 56.400 0.030 0.000 0.801 32 E CB 0.063 29.781 29.700 0.030 0.000 0.750 32 E HN 0.171 nan 8.360 nan 0.000 0.452 33 R N 0.205 120.727 120.500 0.037 0.000 2.091 33 R HA -0.193 4.147 4.340 0.000 0.000 0.238 33 R C 2.563 178.890 176.300 0.045 0.000 1.136 33 R CA 1.753 57.881 56.100 0.046 0.000 0.959 33 R CB -0.336 29.987 30.300 0.039 0.000 0.856 33 R HN 0.323 nan 8.270 nan 0.000 0.437 34 Q N 0.157 119.975 119.800 0.030 0.000 2.050 34 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 34 Q C 1.739 177.758 176.000 0.033 0.000 0.980 34 Q CA 2.169 57.986 55.803 0.023 0.000 0.840 34 Q CB 0.058 28.802 28.738 0.010 0.000 0.898 34 Q HN 0.243 nan 8.270 nan 0.000 0.424 35 T N 0.901 115.475 114.554 0.034 0.000 2.652 35 T HA -0.172 4.178 4.350 0.000 0.000 0.267 35 T C 1.588 176.320 174.700 0.052 0.000 1.039 35 T CA 1.649 63.772 62.100 0.038 0.000 1.153 35 T CB -0.167 68.721 68.868 0.033 0.000 0.863 35 T HN 0.304 nan 8.240 nan 0.000 0.428 36 K N 0.650 121.085 120.400 0.059 0.000 2.063 36 K HA -0.026 4.294 4.320 0.000 0.000 0.208 36 K C 2.302 178.959 176.600 0.094 0.000 1.048 36 K CA 1.125 57.455 56.287 0.070 0.000 0.928 36 K CB -0.425 32.126 32.500 0.085 0.000 0.713 36 K HN 0.279 nan 8.250 nan 0.000 0.442 37 L N 0.449 121.739 121.223 0.112 0.000 2.046 37 L HA -0.196 4.145 4.340 0.000 0.000 0.208 37 L C 2.517 179.501 176.870 0.191 0.000 1.077 37 L CA 1.299 56.240 54.840 0.170 0.000 0.747 37 L CB -0.239 41.874 42.059 0.090 0.000 0.896 37 L HN 0.165 nan 8.230 nan 0.000 0.432 38 R N -0.360 120.212 120.500 0.120 0.000 2.075 38 R HA -0.103 4.237 4.340 0.000 0.000 0.232 38 R C 2.274 178.679 176.300 0.174 0.000 1.126 38 R CA 1.059 57.240 56.100 0.136 0.000 0.963 38 R CB -0.299 30.043 30.300 0.070 0.000 0.858 38 R HN 0.277 nan 8.270 nan 0.000 0.435 39 L N 0.077 121.362 121.223 0.104 0.000 2.046 39 L HA -0.152 4.188 4.340 0.000 0.000 0.208 39 L C 2.624 179.513 176.870 0.031 0.000 1.077 39 L CA 1.250 56.125 54.840 0.058 0.000 0.747 39 L CB -0.537 41.536 42.059 0.024 0.000 0.896 39 L HN 0.270 nan 8.230 nan 0.000 0.432 40 A N -0.703 122.144 122.820 0.046 0.000 1.930 40 A HA -0.278 4.042 4.320 0.000 0.000 0.217 40 A C 2.183 179.799 177.584 0.054 0.000 1.175 40 A CA 1.486 53.495 52.037 -0.046 0.000 0.627 40 A CB -0.835 18.122 19.000 -0.072 0.000 0.815 40 A HN 0.518 nan 8.150 nan 0.000 0.443 41 Y N 0.698 121.121 120.300 0.204 0.000 2.145 41 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 41 Y C 2.541 178.486 175.900 0.076 0.000 1.145 41 Y CA 1.397 59.636 58.100 0.232 0.000 1.148 41 Y CB -0.557 38.004 38.460 0.169 0.000 0.981 41 Y HN 0.286 nan 8.280 nan 0.000 0.507 42 A N 0.385 123.184 122.820 -0.034 0.000 1.902 42 A HA -0.186 4.134 4.320 0.000 0.000 0.217 42 A C 2.184 179.646 177.584 -0.203 0.000 1.181 42 A CA 1.793 53.737 52.037 -0.156 0.000 0.623 42 A CB -1.230 17.783 19.000 0.021 0.000 0.818 42 A HN 0.558 nan 8.150 nan 0.000 0.443 43 L N 0.359 121.487 121.223 -0.158 0.000 2.046 43 L HA -0.137 4.203 4.340 0.000 0.000 0.208 43 L C 1.903 178.651 176.870 -0.204 0.000 1.077 43 L CA 2.032 56.770 54.840 -0.171 0.000 0.747 43 L CB -0.785 41.161 42.059 -0.188 0.000 0.896 43 L HN 0.332 nan 8.230 nan 0.000 0.432 44 N N -0.167 118.386 118.700 -0.245 0.000 2.188 44 N HA -0.104 4.636 4.740 0.000 0.000 0.184 44 N C 1.789 177.166 175.510 -0.222 0.000 1.018 44 N CA 1.405 54.319 53.050 -0.227 0.000 0.858 44 N CB -0.240 38.117 38.487 -0.217 0.000 0.989 44 N HN 0.494 nan 8.380 nan 0.000 0.426 45 A N 0.643 123.250 122.820 -0.355 0.000 1.933 45 A HA -0.062 4.258 4.320 0.000 0.000 0.218 45 A C 2.494 179.965 177.584 -0.190 0.000 1.175 45 A CA 1.117 52.952 52.037 -0.336 0.000 0.628 45 A CB -0.607 18.045 19.000 -0.580 0.000 0.814 45 A HN 0.102 nan 8.150 nan 0.000 0.444 46 V N 0.306 120.117 119.914 -0.171 0.000 2.307 46 V HA -0.260 3.860 4.120 0.000 0.000 0.245 46 V C 2.409 178.449 176.094 -0.090 0.000 1.045 46 V CA 1.955 64.190 62.300 -0.109 0.000 1.024 46 V CB -0.733 31.032 31.823 -0.096 0.000 0.651 46 V HN 0.578 nan 8.190 nan 0.000 0.449 47 I N 0.290 120.799 120.570 -0.102 0.000 2.208 47 I HA -0.271 3.899 4.170 0.000 0.000 0.245 47 I C 2.330 178.407 176.117 -0.066 0.000 1.097 47 I CA 1.706 62.957 61.300 -0.081 0.000 1.363 47 I CB -0.582 37.363 38.000 -0.092 0.000 1.051 47 I HN 0.337 nan 8.210 nan 0.000 0.413 48 D N 0.807 121.162 120.400 -0.075 0.000 2.092 48 D HA -0.160 4.480 4.640 0.000 0.000 0.193 48 D C 2.351 178.626 176.300 -0.042 0.000 0.994 48 D CA 1.334 55.303 54.000 -0.053 0.000 0.828 48 D CB -0.329 40.437 40.800 -0.056 0.000 0.963 48 D HN 0.294 nan 8.370 nan 0.000 0.450 49 R N 0.549 121.020 120.500 -0.049 0.000 2.081 49 R HA -0.004 4.336 4.340 0.000 0.000 0.235 49 R C 2.176 178.459 176.300 -0.029 0.000 1.131 49 R CA 1.169 57.248 56.100 -0.035 0.000 0.960 49 R CB -0.281 29.997 30.300 -0.038 0.000 0.856 49 R HN 0.088 nan 8.270 nan 0.000 0.436 50 A N 0.815 123.614 122.820 -0.035 0.000 2.216 50 A HA -0.089 4.231 4.320 0.000 0.000 0.214 50 A C 0.558 178.127 177.584 -0.024 0.000 1.160 50 A CA 0.487 52.507 52.037 -0.029 0.000 0.725 50 A CB -0.251 18.729 19.000 -0.033 0.000 0.784 50 A HN 0.362 nan 8.150 nan 0.000 0.472 51 R N -2.004 118.481 120.500 -0.025 0.000 3.641 51 R HA -0.161 4.179 4.340 0.000 0.000 0.286 51 R C -0.934 175.354 176.300 -0.019 0.000 1.153 51 R CA 0.615 56.703 56.100 -0.020 0.000 0.775 51 R CB -2.354 27.938 30.300 -0.014 0.000 1.215 51 R HN 0.523 nan 8.270 nan 0.000 0.474 52 L N 1.402 122.610 121.223 -0.025 0.000 2.367 52 L HA 0.145 4.485 4.340 0.000 0.000 0.275 52 L C 1.416 178.273 176.870 -0.021 0.000 1.129 52 L CA -0.093 54.733 54.840 -0.023 0.000 0.839 52 L CB 1.116 43.158 42.059 -0.028 0.000 1.133 52 L HN 0.214 nan 8.230 nan 0.000 0.453 53 S N 1.855 117.546 115.700 -0.016 0.000 2.572 53 S HA -0.045 4.425 4.470 0.000 0.000 0.267 53 S C 0.808 175.399 174.600 -0.015 0.000 1.361 53 S CA -0.236 57.956 58.200 -0.013 0.000 1.009 53 S CB 0.972 64.167 63.200 -0.009 0.000 0.888 53 S HN 0.748 nan 8.310 nan 0.000 0.553 54 Q N 1.156 120.949 119.800 -0.013 0.000 2.096 54 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 54 Q C 2.486 178.481 176.000 -0.008 0.000 0.982 54 Q CA 1.692 57.488 55.803 -0.013 0.000 0.850 54 Q CB -0.666 28.067 28.738 -0.008 0.000 0.901 54 Q HN 0.952 nan 8.270 nan 0.000 0.422 55 A N 0.433 123.249 122.820 -0.006 0.000 1.902 55 A HA -0.140 4.180 4.320 0.000 0.000 0.217 55 A C 2.208 179.789 177.584 -0.006 0.000 1.181 55 A CA 1.624 53.659 52.037 -0.004 0.000 0.623 55 A CB -0.844 18.154 19.000 -0.003 0.000 0.818 55 A HN 0.473 nan 8.150 nan 0.000 0.443 56 A N -0.211 122.604 122.820 -0.008 0.000 1.898 56 A HA 0.195 4.516 4.320 0.000 0.000 0.216 56 A C 2.493 180.069 177.584 -0.013 0.000 1.181 56 A CA 1.995 54.026 52.037 -0.010 0.000 0.620 56 A CB -0.961 18.032 19.000 -0.011 0.000 0.819 56 A HN 1.021 nan 8.150 nan 0.000 0.442 57 A N -0.055 122.755 122.820 -0.017 0.000 1.902 57 A HA 0.178 4.498 4.320 0.000 0.000 0.217 57 A C 2.513 180.089 177.584 -0.013 0.000 1.181 57 A CA 2.023 54.047 52.037 -0.022 0.000 0.623 57 A CB -1.066 17.914 19.000 -0.034 0.000 0.818 57 A HN 1.056 nan 8.150 nan 0.000 0.443 58 A N 0.054 122.871 122.820 -0.005 0.000 1.892 58 A HA 0.043 4.363 4.320 0.000 0.000 0.218 58 A C 2.538 180.124 177.584 0.003 0.000 1.188 58 A CA 2.552 54.592 52.037 0.005 0.000 0.631 58 A CB -1.149 17.855 19.000 0.007 0.000 0.822 58 A HN 1.121 nan 8.150 nan 0.000 0.447 59 A N -0.660 122.159 122.820 -0.001 0.000 1.902 59 A HA -0.128 4.192 4.320 0.000 0.000 0.217 59 A C 2.195 179.778 177.584 -0.002 0.000 1.181 59 A CA 2.123 54.160 52.037 -0.001 0.000 0.623 59 A CB -0.440 18.558 19.000 -0.003 0.000 0.818 59 A HN 0.474 nan 8.150 nan 0.000 0.443 60 R N -0.054 120.442 120.500 -0.006 0.000 2.081 60 R HA 0.024 4.365 4.340 0.000 0.000 0.235 60 R C 1.685 177.982 176.300 -0.006 0.000 1.131 60 R CA 1.582 57.677 56.100 -0.008 0.000 0.960 60 R CB -0.637 29.654 30.300 -0.014 0.000 0.856 60 R HN 0.501 nan 8.270 nan 0.000 0.436 61 L N -0.742 120.479 121.223 -0.004 0.000 2.492 61 L HA 0.247 4.587 4.340 0.000 0.000 0.223 61 L C 0.983 177.861 176.870 0.013 0.000 1.132 61 L CA 0.430 55.271 54.840 0.002 0.000 0.850 61 L CB -0.162 41.898 42.059 0.002 0.000 0.966 61 L HN 0.554 nan 8.230 nan 0.000 0.454 62 G N 2.112 110.919 108.800 0.011 0.000 2.323 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 62 G C 0.104 175.017 174.900 0.022 0.000 1.040 62 G CA 0.756 45.864 45.100 0.013 0.000 0.942 62 G HN 0.520 nan 8.290 nan 0.000 0.506 63 I N -2.888 117.700 120.570 0.030 0.000 2.740 63 I HA 0.714 4.884 4.170 0.000 0.000 0.303 63 I C 0.081 176.216 176.117 0.030 0.000 1.044 63 I CA -1.648 59.677 61.300 0.041 0.000 1.064 63 I CB 1.796 39.849 38.000 0.088 0.000 1.249 63 I HN 0.103 nan 8.210 nan 0.000 0.433 64 N N 3.214 121.927 118.700 0.022 0.000 2.444 64 N HA 0.064 4.804 4.740 0.000 0.000 0.255 64 N C 0.380 175.903 175.510 0.022 0.000 1.255 64 N CA -0.306 52.752 53.050 0.014 0.000 0.933 64 N CB 0.543 39.032 38.487 0.003 0.000 1.143 64 N HN 0.785 nan 8.380 nan 0.000 0.453 65 Q N -0.406 119.402 119.800 0.015 0.000 2.112 65 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 65 Q C -0.765 175.248 176.000 0.022 0.000 0.987 65 Q CA 1.747 57.560 55.803 0.016 0.000 0.858 65 Q CB -1.065 27.678 28.738 0.009 0.000 0.905 65 Q HN 0.645 nan 8.270 nan 0.000 0.420 66 P HA -0.183 nan 4.420 nan 0.000 0.216 66 P C 0.652 177.977 177.300 0.041 0.000 1.150 66 P CA 1.458 64.570 63.100 0.020 0.000 0.843 66 P CB -0.023 31.680 31.700 0.005 0.000 0.787 67 K N -0.741 119.691 120.400 0.053 0.000 2.097 67 K HA -0.054 4.266 4.320 0.000 0.000 0.205 67 K C 1.936 178.670 176.600 0.224 0.000 1.050 67 K CA 1.114 57.480 56.287 0.133 0.000 0.938 67 K CB -0.795 31.767 32.500 0.103 0.000 0.718 67 K HN 0.010 nan 8.250 nan 0.000 0.442 68 V N 0.977 120.957 119.914 0.111 0.000 2.407 68 V HA -0.251 3.869 4.120 0.000 0.000 0.248 68 V C 2.408 178.517 176.094 0.025 0.000 1.055 68 V CA 1.985 64.315 62.300 0.050 0.000 1.049 68 V CB -0.385 31.447 31.823 0.014 0.000 0.662 68 V HN 0.360 nan 8.190 nan 0.000 0.455 69 S N -0.239 115.483 115.700 0.036 0.000 2.368 69 S HA -0.169 4.301 4.470 0.000 0.000 0.225 69 S C 2.148 176.768 174.600 0.033 0.000 1.030 69 S CA 1.557 59.771 58.200 0.023 0.000 0.999 69 S CB -0.296 62.919 63.200 0.025 0.000 0.844 69 S HN 0.614 nan 8.310 nan 0.000 0.459 70 A N 1.559 124.428 122.820 0.083 0.000 1.877 70 A HA -0.020 4.300 4.320 0.000 0.000 0.216 70 A C 2.157 179.786 177.584 0.075 0.000 1.186 70 A CA 1.725 53.837 52.037 0.125 0.000 0.620 70 A CB -1.061 18.071 19.000 0.220 0.000 0.822 70 A HN 0.573 nan 8.150 nan 0.000 0.443 71 L N -0.161 121.078 121.223 0.026 0.000 1.990 71 L HA -0.209 4.131 4.340 0.000 0.000 0.213 71 L C 2.434 179.083 176.870 -0.368 0.000 1.072 71 L CA 2.130 56.813 54.840 -0.261 0.000 0.755 71 L CB -0.527 41.323 42.059 -0.348 0.000 0.889 71 L HN 0.272 nan 8.230 nan 0.000 0.432 72 R N 0.003 120.369 120.500 -0.224 0.000 2.127 72 R HA -0.131 4.209 4.340 0.000 0.000 0.238 72 R C 1.693 177.920 176.300 -0.123 0.000 1.134 72 R CA 1.698 57.681 56.100 -0.195 0.000 0.975 72 R CB -1.446 28.809 30.300 -0.076 0.000 0.865 72 R HN 0.564 nan 8.270 nan 0.000 0.447 73 N N -0.441 118.232 118.700 -0.045 0.000 2.322 73 N HA 0.016 4.756 4.740 0.000 0.000 0.194 73 N C -0.800 174.827 175.510 0.195 0.000 1.126 73 N CA -0.119 52.986 53.050 0.091 0.000 0.845 73 N CB 0.035 38.568 38.487 0.077 0.000 0.976 73 N HN 0.115 nan 8.380 nan 0.000 0.475 74 Y N -0.513 119.808 120.300 0.034 0.000 3.305 74 Y HA -0.297 4.253 4.550 0.000 0.000 0.212 74 Y C -0.408 175.530 175.900 0.062 0.000 1.248 74 Y CA 0.401 58.524 58.100 0.038 0.000 1.359 74 Y CB -1.987 36.493 38.460 0.034 0.000 1.407 74 Y HN 0.011 nan 8.280 nan 0.000 0.572 75 K N 1.060 121.554 120.400 0.155 0.000 2.300 75 K HA 0.467 4.787 4.320 0.000 0.000 0.264 75 K C 0.448 177.175 176.600 0.212 0.000 1.083 75 K CA -0.249 56.130 56.287 0.152 0.000 0.958 75 K CB 0.365 32.935 32.500 0.116 0.000 1.318 75 K HN 0.363 nan 8.250 nan 0.000 0.448 76 L N 2.174 123.525 121.223 0.214 0.000 2.808 76 L HA 0.135 4.475 4.340 0.000 0.000 0.246 76 L C 0.885 177.904 176.870 0.248 0.000 1.153 76 L CA -0.010 55.020 54.840 0.317 0.000 0.956 76 L CB 0.263 42.449 42.059 0.212 0.000 1.270 76 L HN 0.504 nan 8.230 nan 0.000 0.528 77 E N 1.217 121.497 120.200 0.133 0.000 2.160 77 E HA -0.162 4.188 4.350 0.000 0.000 0.195 77 E C 2.198 178.803 176.600 0.008 0.000 0.991 77 E CA 1.431 57.869 56.400 0.064 0.000 0.810 77 E CB -0.181 29.540 29.700 0.034 0.000 0.742 77 E HN 0.452 nan 8.360 nan 0.000 0.466 78 G N -0.707 108.045 108.800 -0.079 0.000 2.598 78 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 78 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 78 G C -0.060 174.593 174.900 -0.412 0.000 1.131 78 G CA -0.022 44.901 45.100 -0.294 0.000 0.785 78 G HN 0.038 nan 8.290 nan 0.000 0.539 79 F N 1.203 121.154 119.950 0.002 0.000 2.443 79 F HA 0.472 5.000 4.527 0.000 0.000 0.335 79 F C 0.797 176.601 175.800 0.006 0.000 1.104 79 F CA -1.231 56.769 58.000 0.001 0.000 1.013 79 F CB 1.874 40.872 39.000 -0.004 0.000 1.136 79 F HN -0.042 nan 8.300 nan 0.000 0.470 80 S N 1.027 116.836 115.700 0.182 0.000 2.617 80 S HA 0.313 4.783 4.470 0.000 0.000 0.269 80 S C 0.951 175.620 174.600 0.115 0.000 1.292 80 S CA -0.882 57.388 58.200 0.116 0.000 1.010 80 S CB 1.472 64.715 63.200 0.070 0.000 0.944 80 S HN 0.438 nan 8.310 nan 0.000 0.536 81 V N 1.268 121.229 119.914 0.078 0.000 2.250 81 V HA -0.231 3.889 4.120 0.000 0.000 0.250 81 V C 2.865 178.988 176.094 0.049 0.000 1.060 81 V CA 2.674 65.008 62.300 0.056 0.000 1.030 81 V CB -1.292 30.557 31.823 0.043 0.000 0.643 81 V HN 1.047 nan 8.190 nan 0.000 0.445 82 E N 0.607 120.835 120.200 0.047 0.000 2.038 82 E HA -0.265 4.085 4.350 0.000 0.000 0.195 82 E C 2.209 178.838 176.600 0.048 0.000 1.000 82 E CA 1.767 58.191 56.400 0.039 0.000 0.803 82 E CB -0.407 29.313 29.700 0.033 0.000 0.750 82 E HN 0.383 nan 8.360 nan 0.000 0.448 83 R N 0.336 120.880 120.500 0.074 0.000 2.103 83 R HA -0.048 4.292 4.340 0.000 0.000 0.242 83 R C 0.678 177.026 176.300 0.081 0.000 1.142 83 R CA 1.180 57.341 56.100 0.102 0.000 0.960 83 R CB -0.909 29.495 30.300 0.174 0.000 0.858 83 R HN 0.262 nan 8.270 nan 0.000 0.439 87 L N 1.101 122.323 121.223 -0.001 0.000 2.109 87 L HA 0.257 4.597 4.340 0.000 0.000 0.207 87 L C 2.568 179.416 176.870 -0.037 0.000 1.086 87 L CA 1.154 55.982 54.840 -0.020 0.000 0.760 87 L CB -0.534 41.498 42.059 -0.045 0.000 0.910 87 L HN 0.231 nan 8.230 nan 0.000 0.437 88 L N -0.179 121.020 121.223 -0.040 0.000 2.017 88 L HA -0.238 4.102 4.340 0.000 0.000 0.208 88 L C 2.396 179.250 176.870 -0.027 0.000 1.073 88 L CA 1.150 55.966 54.840 -0.040 0.000 0.745 88 L CB -0.571 41.467 42.059 -0.035 0.000 0.894 88 L HN 0.361 nan 8.230 nan 0.000 0.432 89 N N 0.218 118.909 118.700 -0.016 0.000 2.149 89 N HA -0.172 4.568 4.740 0.000 0.000 0.188 89 N C 1.802 177.305 175.510 -0.012 0.000 1.019 89 N CA 1.545 54.589 53.050 -0.011 0.000 0.857 89 N CB -0.370 38.115 38.487 -0.004 0.000 0.997 89 N HN 0.330 nan 8.380 nan 0.000 0.426 90 A N 0.535 123.348 122.820 -0.012 0.000 2.019 90 A HA -0.007 4.314 4.320 0.000 0.000 0.219 90 A C 1.794 179.368 177.584 -0.017 0.000 1.164 90 A CA 0.765 52.796 52.037 -0.011 0.000 0.644 90 A CB -0.362 18.633 19.000 -0.008 0.000 0.805 90 A HN 0.247 nan 8.150 nan 0.000 0.449 91 L N -0.506 120.702 121.223 -0.025 0.000 2.728 91 L HA 0.104 4.444 4.340 0.000 0.000 0.235 91 L C -0.380 176.475 176.870 -0.026 0.000 1.197 91 L CA -0.036 54.785 54.840 -0.030 0.000 0.992 91 L CB -0.307 41.725 42.059 -0.045 0.000 1.263 91 L HN 0.301 nan 8.230 nan 0.000 0.484 92 D N -0.032 120.356 120.400 -0.020 0.000 2.981 92 D HA -0.144 4.496 4.640 0.000 0.000 0.223 92 D C 0.175 176.466 176.300 -0.016 0.000 1.151 92 D CA 0.839 54.830 54.000 -0.016 0.000 0.827 92 D CB -0.509 40.283 40.800 -0.015 0.000 1.101 92 D HN 0.340 nan 8.370 nan 0.000 0.426 93 Q N 0.821 120.610 119.800 -0.018 0.000 2.290 93 Q HA 0.314 4.654 4.340 0.000 0.000 0.259 93 Q C 0.087 176.080 176.000 -0.011 0.000 0.941 93 Q CA -0.392 55.401 55.803 -0.016 0.000 0.912 93 Q CB 1.412 30.136 28.738 -0.023 0.000 1.244 93 Q HN 0.055 nan 8.270 nan 0.000 0.441 94 D N 1.214 121.610 120.400 -0.006 0.000 2.372 94 D HA 0.215 4.855 4.640 0.000 0.000 0.243 94 D C -0.472 175.828 176.300 -0.001 0.000 1.121 94 D CA -0.055 53.944 54.000 -0.003 0.000 0.898 94 D CB 1.306 42.105 40.800 -0.001 0.000 1.202 94 D HN 0.084 nan 8.370 nan 0.000 0.428 95 V N 2.445 122.359 119.914 0.001 0.000 2.376 95 V HA 0.189 4.309 4.120 0.000 0.000 0.287 95 V C 0.072 176.169 176.094 0.006 0.000 1.015 95 V CA -0.693 61.609 62.300 0.004 0.000 0.834 95 V CB 1.503 33.328 31.823 0.004 0.000 1.001 95 V HN 0.423 nan 8.190 nan 0.000 0.428 96 E N 5.306 125.510 120.200 0.007 0.000 2.133 96 E HA 0.512 4.862 4.350 0.000 0.000 0.274 96 E C -1.091 175.514 176.600 0.009 0.000 0.930 96 E CA -0.661 55.744 56.400 0.007 0.000 0.770 96 E CB 1.312 31.016 29.700 0.007 0.000 1.104 96 E HN 0.675 nan 8.360 nan 0.000 0.403 97 I N 5.298 125.873 120.570 0.008 0.000 2.291 97 I HA 0.167 4.337 4.170 0.000 0.000 0.290 97 I C -0.552 175.570 176.117 0.008 0.000 1.050 97 I CA -0.770 60.536 61.300 0.009 0.000 1.245 97 I CB 1.203 39.209 38.000 0.010 0.000 1.405 97 I HN 0.262 nan 8.210 nan 0.000 0.478 98 V N 7.826 127.745 119.914 0.008 0.000 2.364 98 V HA 0.360 4.480 4.120 0.000 0.000 0.272 98 V C 0.254 176.352 176.094 0.007 0.000 1.036 98 V CA -0.380 61.925 62.300 0.007 0.000 0.880 98 V CB 1.200 33.027 31.823 0.007 0.000 0.991 98 V HN 0.475 nan 8.190 nan 0.000 0.460 99 I N 6.206 126.780 120.570 0.006 0.000 2.321 99 I HA 0.550 4.720 4.170 0.000 0.000 0.291 99 I C 0.319 176.439 176.117 0.005 0.000 0.998 99 I CA -0.228 61.075 61.300 0.005 0.000 1.227 99 I CB 0.875 38.879 38.000 0.005 0.000 1.368 99 I HN 0.491 nan 8.210 nan 0.000 0.466 100 R N 3.824 124.326 120.500 0.004 0.000 2.686 100 R HA 0.398 4.738 4.340 0.000 0.000 0.283 100 R C -0.782 175.520 176.300 0.003 0.000 0.978 100 R CA -1.312 54.790 56.100 0.004 0.000 0.897 100 R CB 2.388 32.690 30.300 0.003 0.000 1.192 100 R HN 0.304 nan 8.270 nan 0.000 0.457 101 K N 3.031 123.433 120.400 0.003 0.000 2.448 101 K HA -0.022 4.298 4.320 0.000 0.000 0.278 101 K C -0.369 176.232 176.600 0.002 0.000 1.009 101 K CA 0.215 56.503 56.287 0.002 0.000 0.995 101 K CB 0.446 32.947 32.500 0.002 0.000 0.917 101 K HN 0.473 nan 8.250 nan 0.000 0.481 102 K N 4.080 124.481 120.400 0.002 0.000 2.276 102 K HA 0.250 4.570 4.320 0.000 0.000 0.259 102 K C -2.101 174.499 176.600 0.001 0.000 1.001 102 K CA -1.325 54.963 56.287 0.001 0.000 0.927 102 K CB -0.120 32.381 32.500 0.001 0.000 0.969 102 K HN 0.308 nan 8.250 nan 0.000 0.490 103 P HA -0.007 nan 4.420 nan 0.000 0.271 103 P C 0.213 177.513 177.300 -0.000 0.000 1.216 103 P CA -0.557 62.543 63.100 0.000 0.000 0.771 103 P CB 0.900 32.600 31.700 -0.000 0.000 0.864 104 R N 1.347 121.847 120.500 -0.000 0.000 2.117 104 R HA -0.137 4.204 4.340 0.000 0.000 0.243 104 R C 1.149 177.448 176.300 -0.000 0.000 1.143 104 R CA 2.108 58.208 56.100 -0.000 0.000 0.968 104 R CB -1.401 28.899 30.300 -0.000 0.000 0.863 104 R HN 0.358 nan 8.270 nan 0.000 0.444 105 S N 0.023 115.722 115.700 -0.001 0.000 2.557 105 S HA 0.159 4.629 4.470 0.000 0.000 0.223 105 S C 0.383 174.982 174.600 -0.001 0.000 0.969 105 S CA -0.643 57.557 58.200 -0.001 0.000 0.927 105 S CB -0.054 63.145 63.200 -0.001 0.000 0.806 105 S HN 0.363 nan 8.310 nan 0.000 0.489 106 R N 0.509 121.009 120.500 -0.001 0.000 2.308 106 R HA 0.556 4.896 4.340 0.000 0.000 0.305 106 R C 1.232 177.531 176.300 -0.001 0.000 1.053 106 R CA 0.360 56.459 56.100 -0.001 0.000 0.957 106 R CB 0.651 30.951 30.300 -0.001 0.000 1.022 106 R HN 0.158 nan 8.270 nan 0.000 0.461 107 A N 3.907 126.726 122.820 -0.001 0.000 1.858 107 A HA 0.083 4.403 4.320 0.000 0.000 0.216 107 A C 0.644 178.228 177.584 -0.000 0.000 1.190 107 A CA 1.612 53.648 52.037 -0.001 0.000 0.617 107 A CB -0.287 18.713 19.000 -0.001 0.000 0.827 107 A HN 0.725 nan 8.150 nan 0.000 0.443 108 A N -1.768 121.051 122.820 -0.000 0.000 2.401 108 A HA 0.722 5.042 4.320 0.000 0.000 0.310 108 A C 0.117 177.702 177.584 0.001 0.000 1.075 108 A CA -0.096 51.941 52.037 0.000 0.000 0.746 108 A CB 0.854 19.854 19.000 0.000 0.000 1.277 108 A HN 1.353 nan 8.150 nan 0.000 0.425 109 A N 1.292 124.113 122.820 0.001 0.000 2.366 109 A HA 0.698 5.018 4.320 0.000 0.000 0.249 109 A C 0.548 178.133 177.584 0.002 0.000 1.084 109 A CA 0.078 52.116 52.037 0.002 0.000 0.794 109 A CB 0.204 19.205 19.000 0.003 0.000 1.034 109 A HN 1.253 nan 8.150 nan 0.000 0.491 110 R N 0.069 120.571 120.500 0.003 0.000 2.781 110 R HA 0.731 5.071 4.340 0.000 0.000 0.269 110 R C -1.785 174.518 176.300 0.005 0.000 1.025 110 R CA -0.871 55.231 56.100 0.003 0.000 0.914 110 R CB 1.035 31.336 30.300 0.001 0.000 1.236 110 R HN 0.437 nan 8.270 nan 0.000 0.465 111 I N 2.135 122.709 120.570 0.007 0.000 2.321 111 I HA 0.264 4.434 4.170 0.000 0.000 0.291 111 I C -0.192 175.930 176.117 0.008 0.000 0.998 111 I CA -0.457 60.849 61.300 0.009 0.000 1.227 111 I CB 1.929 39.936 38.000 0.012 0.000 1.368 111 I HN 0.781 nan 8.210 nan 0.000 0.466 112 S N 5.501 121.206 115.700 0.009 0.000 2.607 112 S HA 0.811 5.281 4.470 0.000 0.000 0.303 112 S C -0.688 173.922 174.600 0.015 0.000 1.086 112 S CA -0.796 57.409 58.200 0.009 0.000 0.995 112 S CB 2.264 65.467 63.200 0.005 0.000 1.084 112 S HN 0.254 nan 8.310 nan 0.000 0.507 113 V N 1.652 121.577 119.914 0.019 0.000 2.487 113 V HA 0.601 4.721 4.120 0.000 0.000 0.298 113 V C -0.845 175.270 176.094 0.036 0.000 1.028 113 V CA -0.622 61.698 62.300 0.032 0.000 0.860 113 V CB 1.560 33.412 31.823 0.047 0.000 0.991 113 V HN 0.843 nan 8.190 nan 0.000 0.427 114 V N 3.423 123.360 119.914 0.038 0.000 2.531 114 V HA 0.733 4.853 4.120 0.000 0.000 0.301 114 V C 0.280 176.405 176.094 0.052 0.000 1.034 114 V CA -0.684 61.640 62.300 0.040 0.000 0.865 114 V CB 1.941 33.779 31.823 0.026 0.000 0.995 114 V HN 0.971 nan 8.190 nan 0.000 0.424 115 A N 3.927 126.791 122.820 0.072 0.000 2.366 115 A HA 0.850 5.170 4.320 0.000 0.000 0.322 115 A C 0.398 178.011 177.584 0.047 0.000 1.397 115 A CA 0.114 52.193 52.037 0.069 0.000 0.984 115 A CB 0.288 19.358 19.000 0.115 0.000 1.149 115 A HN 1.235 nan 8.150 nan 0.000 0.540 116 A N 0.000 122.838 122.820 0.029 0.000 2.254 116 A HA 0.000 4.320 4.320 0.000 0.000 0.244 116 A CA 0.000 52.050 52.037 0.021 0.000 0.836 116 A CB 0.000 19.010 19.000 0.016 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486