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 1pp8_1_F DATA FIRST_RESID 2 DATA SEQUENCE DSNDLEASFT SRLPPEIVAA LKRKSSRDPN SRFPRKLHML LTYLASNPQL DATA SEQUENCE EEEIGLSWIS DTEFKMKKKN VALVMGIKLN TLNVNLRDLA FEQLQHDKGG DATA SEQUENCE WTQWKRSGFT RNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.255 176.300 -0.074 0.000 2.045 2 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 2 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 3 S N 0.073 115.736 115.700 -0.062 0.000 2.603 3 S HA 0.037 4.507 4.470 0.000 0.000 0.229 3 S C 1.406 175.964 174.600 -0.071 0.000 0.972 3 S CA 0.562 58.722 58.200 -0.067 0.000 0.935 3 S CB -0.095 63.077 63.200 -0.047 0.000 0.769 3 S HN 0.308 nan 8.310 nan 0.000 0.536 4 N N 1.450 120.111 118.700 -0.066 0.000 2.414 4 N HA -0.028 4.712 4.740 0.000 0.000 0.189 4 N C 1.413 176.874 175.510 -0.081 0.000 1.039 4 N CA 0.671 53.686 53.050 -0.060 0.000 0.889 4 N CB -0.638 37.825 38.487 -0.041 0.000 1.085 4 N HN 0.363 nan 8.380 nan 0.000 0.442 5 D N 1.641 121.991 120.400 -0.083 0.000 2.271 5 D HA -0.160 4.480 4.640 0.000 0.000 0.207 5 D C 1.752 177.953 176.300 -0.166 0.000 0.983 5 D CA 0.364 54.306 54.000 -0.097 0.000 0.878 5 D CB 0.183 40.933 40.800 -0.083 0.000 0.920 5 D HN 0.059 nan 8.370 nan 0.000 0.479 6 L N 1.247 122.344 121.223 -0.211 0.000 2.083 6 L HA -0.150 4.191 4.340 0.000 0.000 0.209 6 L C 2.224 178.805 176.870 -0.482 0.000 1.083 6 L CA 1.672 56.276 54.840 -0.392 0.000 0.752 6 L CB -0.984 40.869 42.059 -0.342 0.000 0.899 6 L HN 0.144 nan 8.230 nan 0.000 0.433 7 E N -0.539 119.527 120.200 -0.224 0.000 2.051 7 E HA -0.196 4.154 4.350 0.000 0.000 0.192 7 E C 2.092 178.662 176.600 -0.049 0.000 0.991 7 E CA 1.313 57.663 56.400 -0.083 0.000 0.799 7 E CB 0.024 29.708 29.700 -0.027 0.000 0.748 7 E HN 0.549 nan 8.360 nan 0.000 0.449 8 A N 0.777 123.554 122.820 -0.071 0.000 1.908 8 A HA -0.345 3.975 4.320 0.000 0.000 0.211 8 A C 2.317 179.891 177.584 -0.016 0.000 1.225 8 A CA 2.751 54.767 52.037 -0.035 0.000 0.689 8 A CB -1.656 17.316 19.000 -0.046 0.000 0.843 8 A HN 0.424 nan 8.150 nan 0.000 0.472 9 S N -0.875 114.788 115.700 -0.062 0.000 2.434 9 S HA -0.278 4.192 4.470 0.000 0.000 0.250 9 S C 1.730 176.416 174.600 0.144 0.000 1.102 9 S CA 2.266 60.461 58.200 -0.008 0.000 1.104 9 S CB -0.838 62.314 63.200 -0.080 0.000 0.957 9 S HN 0.502 nan 8.310 nan 0.000 0.456 10 F N 1.419 121.353 119.950 -0.027 0.000 1.990 10 F HA -0.130 4.397 4.527 0.000 0.000 0.294 10 F C 3.193 178.975 175.800 -0.030 0.000 1.177 10 F CA 1.279 59.256 58.000 -0.038 0.000 1.167 10 F CB -1.328 37.642 39.000 -0.050 0.000 0.971 10 F HN 0.451 nan 8.300 nan 0.000 0.483 11 T N -1.438 113.239 114.554 0.205 0.000 2.624 11 T HA -0.365 3.985 4.350 0.000 0.000 0.266 11 T C 2.079 176.829 174.700 0.083 0.000 1.050 11 T CA 2.248 64.408 62.100 0.100 0.000 1.163 11 T CB -1.323 67.586 68.868 0.069 0.000 0.861 11 T HN 0.397 nan 8.240 nan 0.000 0.443 12 S N 1.975 117.721 115.700 0.078 0.000 2.377 12 S HA -0.269 4.201 4.470 0.000 0.000 0.224 12 S C 2.249 176.892 174.600 0.071 0.000 1.042 12 S CA 1.810 60.047 58.200 0.062 0.000 1.086 12 S CB -0.821 62.407 63.200 0.047 0.000 0.995 12 S HN 0.679 nan 8.310 nan 0.000 0.428 13 R N 0.488 121.040 120.500 0.087 0.000 2.395 13 R HA 0.189 4.529 4.340 0.000 0.000 0.203 13 R C -0.174 176.177 176.300 0.085 0.000 1.076 13 R CA 0.139 56.289 56.100 0.084 0.000 1.059 13 R CB -0.423 29.935 30.300 0.096 0.000 0.860 13 R HN 0.464 nan 8.270 nan 0.000 0.476 14 L N 1.334 122.608 121.223 0.085 0.000 2.325 14 L HA 0.439 4.779 4.340 0.000 0.000 0.278 14 L C -2.174 174.778 176.870 0.138 0.000 1.023 14 L CA -2.525 52.383 54.840 0.113 0.000 0.811 14 L CB 1.913 44.007 42.059 0.059 0.000 1.249 14 L HN -0.099 nan 8.230 nan 0.000 0.431 15 P HA 0.067 nan 4.420 nan 0.000 0.263 15 P C -2.049 175.300 177.300 0.081 0.000 1.195 15 P CA -0.862 62.304 63.100 0.110 0.000 0.762 15 P CB 0.295 32.036 31.700 0.068 0.000 0.799 16 P HA -0.293 nan 4.420 nan 0.000 0.218 16 P C 1.265 178.584 177.300 0.032 0.000 1.150 16 P CA 1.621 64.743 63.100 0.038 0.000 0.841 16 P CB -0.048 31.668 31.700 0.026 0.000 0.784 17 E N -0.545 119.672 120.200 0.028 0.000 2.015 17 E HA -0.159 4.191 4.350 0.000 0.000 0.191 17 E C 1.795 178.415 176.600 0.034 0.000 0.991 17 E CA 1.041 57.453 56.400 0.020 0.000 0.802 17 E CB -1.400 28.302 29.700 0.004 0.000 0.759 17 E HN 0.104 nan 8.360 nan 0.000 0.447 18 I N 1.557 122.163 120.570 0.060 0.000 2.091 18 I HA -0.308 3.862 4.170 0.000 0.000 0.239 18 I C 2.486 178.636 176.117 0.055 0.000 1.061 18 I CA 1.164 62.515 61.300 0.085 0.000 1.317 18 I CB -0.656 37.451 38.000 0.180 0.000 1.031 18 I HN 0.037 nan 8.210 nan 0.000 0.401 19 V N 0.952 120.899 119.914 0.054 0.000 2.220 19 V HA -0.432 3.688 4.120 0.000 0.000 0.250 19 V C 2.731 178.839 176.094 0.023 0.000 1.053 19 V CA 2.496 64.816 62.300 0.034 0.000 1.019 19 V CB -1.461 30.384 31.823 0.036 0.000 0.646 19 V HN 0.586 nan 8.190 nan 0.000 0.455 20 A N -0.119 122.714 122.820 0.023 0.000 1.906 20 A HA -0.378 3.942 4.320 0.000 0.000 0.222 20 A C 2.391 179.982 177.584 0.012 0.000 1.282 20 A CA 3.764 55.811 52.037 0.016 0.000 0.675 20 A CB -1.380 17.629 19.000 0.015 0.000 0.838 20 A HN 0.878 nan 8.150 nan 0.000 0.469 21 A N -0.834 121.994 122.820 0.013 0.000 1.859 21 A HA -0.174 4.146 4.320 0.000 0.000 0.218 21 A C 1.943 179.527 177.584 -0.001 0.000 1.242 21 A CA 2.270 54.312 52.037 0.008 0.000 0.661 21 A CB -1.037 17.971 19.000 0.014 0.000 0.842 21 A HN 0.638 nan 8.150 nan 0.000 0.455 22 L N 0.084 121.303 121.223 -0.007 0.000 2.197 22 L HA -0.236 4.104 4.340 0.000 0.000 0.215 22 L C 2.378 179.241 176.870 -0.012 0.000 1.095 22 L CA 2.183 57.009 54.840 -0.024 0.000 0.764 22 L CB -0.749 41.292 42.059 -0.030 0.000 0.897 22 L HN 0.436 nan 8.230 nan 0.000 0.436 23 K N -0.739 119.661 120.400 -0.000 0.000 2.228 23 K HA -0.065 4.255 4.320 0.000 0.000 0.202 23 K C 1.022 177.627 176.600 0.007 0.000 1.051 23 K CA -0.047 56.243 56.287 0.005 0.000 0.960 23 K CB -0.058 32.447 32.500 0.009 0.000 0.743 23 K HN 0.060 nan 8.250 nan 0.000 0.458 24 R N 2.772 123.276 120.500 0.006 0.000 2.449 24 R HA -0.011 4.329 4.340 0.000 0.000 0.296 24 R C 0.153 176.461 176.300 0.013 0.000 1.047 24 R CA 0.170 56.275 56.100 0.009 0.000 1.018 24 R CB 0.350 30.655 30.300 0.008 0.000 0.962 24 R HN -0.154 nan 8.270 nan 0.000 0.428 25 K N 2.208 122.618 120.400 0.016 0.000 2.397 25 K HA -0.010 4.310 4.320 0.000 0.000 0.265 25 K C -0.676 175.940 176.600 0.026 0.000 0.982 25 K CA 0.387 56.688 56.287 0.023 0.000 0.931 25 K CB 0.449 32.961 32.500 0.020 0.000 0.943 25 K HN 0.829 nan 8.250 nan 0.000 0.501 26 S N 1.117 116.839 115.700 0.037 0.000 2.505 26 S HA 0.237 4.707 4.470 0.000 0.000 0.276 26 S C 0.275 174.895 174.600 0.033 0.000 1.274 26 S CA -0.475 57.750 58.200 0.041 0.000 1.053 26 S CB 0.727 63.965 63.200 0.063 0.000 0.919 26 S HN 0.606 nan 8.310 nan 0.000 0.490 27 S N 3.148 118.865 115.700 0.028 0.000 2.795 27 S HA 0.520 4.990 4.470 0.000 0.000 0.308 27 S C 0.935 175.548 174.600 0.022 0.000 1.098 27 S CA -1.187 57.026 58.200 0.021 0.000 0.934 27 S CB 0.778 63.987 63.200 0.015 0.000 1.300 27 S HN 0.619 nan 8.310 nan 0.000 0.566 28 R N 0.576 121.086 120.500 0.016 0.000 2.189 28 R HA 0.055 4.395 4.340 0.000 0.000 0.223 28 R C -0.130 176.178 176.300 0.013 0.000 1.092 28 R CA 0.741 56.849 56.100 0.014 0.000 0.989 28 R CB -1.250 29.056 30.300 0.010 0.000 0.876 28 R HN 0.775 nan 8.270 nan 0.000 0.457 29 D N 1.561 121.967 120.400 0.011 0.000 2.363 29 D HA 0.020 4.660 4.640 0.000 0.000 0.263 29 D C -1.582 174.725 176.300 0.010 0.000 1.258 29 D CA -1.469 52.535 54.000 0.007 0.000 0.907 29 D CB 1.198 42.002 40.800 0.005 0.000 1.107 29 D HN -0.148 nan 8.370 nan 0.000 0.495 30 P HA -0.189 nan 4.420 nan 0.000 0.218 30 P C 0.263 177.565 177.300 0.005 0.000 1.150 30 P CA 1.028 64.131 63.100 0.005 0.000 0.841 30 P CB 0.146 31.840 31.700 -0.009 0.000 0.784 31 N N -1.682 117.017 118.700 -0.003 0.000 2.322 31 N HA 0.036 4.776 4.740 0.000 0.000 0.216 31 N C 1.066 176.578 175.510 0.004 0.000 1.144 31 N CA 0.445 53.492 53.050 -0.005 0.000 0.830 31 N CB 0.171 38.650 38.487 -0.014 0.000 1.034 31 N HN 0.126 nan 8.380 nan 0.000 0.484 32 S N 0.033 115.741 115.700 0.014 0.000 2.593 32 S HA 0.080 4.550 4.470 0.000 0.000 0.235 32 S C 0.993 175.614 174.600 0.035 0.000 1.059 32 S CA -0.486 57.724 58.200 0.018 0.000 0.953 32 S CB 0.674 63.885 63.200 0.018 0.000 0.897 32 S HN 0.385 nan 8.310 nan 0.000 0.507 33 R N -0.479 120.054 120.500 0.056 0.000 2.745 33 R HA 0.379 4.719 4.340 0.000 0.000 0.251 33 R C 0.941 177.322 176.300 0.135 0.000 1.257 33 R CA -0.260 55.903 56.100 0.105 0.000 1.102 33 R CB -0.522 29.847 30.300 0.115 0.000 1.151 33 R HN 0.160 nan 8.270 nan 0.000 0.571 34 F N 1.128 121.131 119.950 0.087 0.000 1.979 34 F HA 0.006 4.533 4.527 0.000 0.000 0.295 34 F C -0.974 174.940 175.800 0.191 0.000 1.222 34 F CA 1.194 59.267 58.000 0.121 0.000 1.165 34 F CB -1.092 37.994 39.000 0.142 0.000 0.968 34 F HN 0.369 nan 8.300 nan 0.000 0.493 35 P HA -0.343 nan 4.420 nan 0.000 0.224 35 P C 1.388 178.904 177.300 0.360 0.000 1.031 35 P CA 2.985 66.457 63.100 0.622 0.000 1.031 35 P CB -0.112 31.865 31.700 0.462 0.000 0.742 36 R N -0.533 120.060 120.500 0.155 0.000 2.113 36 R HA -0.148 4.192 4.340 0.000 0.000 0.231 36 R C 2.279 178.622 176.300 0.071 0.000 1.129 36 R CA 2.034 58.170 56.100 0.061 0.000 0.915 36 R CB -1.289 29.014 30.300 0.006 0.000 0.837 36 R HN 0.136 nan 8.270 nan 0.000 0.430 37 K N -0.010 120.383 120.400 -0.011 0.000 2.071 37 K HA -0.227 4.093 4.320 0.000 0.000 0.217 37 K C 1.871 178.413 176.600 -0.096 0.000 1.054 37 K CA 1.916 58.157 56.287 -0.077 0.000 0.937 37 K CB -0.485 31.917 32.500 -0.164 0.000 0.719 37 K HN 0.066 nan 8.250 nan 0.000 0.454 38 L N 1.147 122.255 121.223 -0.192 0.000 1.955 38 L HA -0.254 4.086 4.340 0.000 0.000 0.213 38 L C 2.298 179.211 176.870 0.071 0.000 1.072 38 L CA 2.241 56.984 54.840 -0.161 0.000 0.755 38 L CB -1.648 40.291 42.059 -0.199 0.000 0.888 38 L HN 0.502 nan 8.230 nan 0.000 0.432 39 H N 0.852 120.061 119.070 0.232 0.000 2.431 39 H HA -0.246 4.310 4.556 0.000 0.000 0.297 39 H C 2.250 177.656 175.328 0.130 0.000 1.115 39 H CA 2.602 58.806 56.048 0.259 0.000 1.277 39 H CB -0.132 29.658 29.762 0.047 0.000 1.372 39 H HN 0.635 nan 8.280 nan 0.000 0.516 40 M N -1.083 118.685 119.600 0.280 0.000 2.117 40 M HA -0.097 4.383 4.480 0.000 0.000 0.262 40 M C 2.243 178.649 176.300 0.177 0.000 1.065 40 M CA 1.466 56.907 55.300 0.235 0.000 1.114 40 M CB -0.575 32.111 32.600 0.143 0.000 1.361 40 M HN 0.064 nan 8.290 nan 0.000 0.408 41 L N 0.914 122.191 121.223 0.090 0.000 1.955 41 L HA -0.155 4.185 4.340 0.000 0.000 0.213 41 L C 2.465 179.340 176.870 0.009 0.000 1.072 41 L CA 1.707 56.560 54.840 0.021 0.000 0.755 41 L CB -1.272 40.737 42.059 -0.084 0.000 0.888 41 L HN 0.446 nan 8.230 nan 0.000 0.432 42 L N -0.320 120.870 121.223 -0.055 0.000 2.054 42 L HA -0.380 3.960 4.340 0.000 0.000 0.240 42 L C 2.683 179.590 176.870 0.060 0.000 1.107 42 L CA 3.107 57.876 54.840 -0.118 0.000 0.833 42 L CB -1.781 40.106 42.059 -0.287 0.000 0.929 42 L HN 0.693 nan 8.230 nan 0.000 0.447 43 T N -3.248 111.394 114.554 0.147 0.000 2.881 43 T HA -0.235 4.115 4.350 0.000 0.000 0.270 43 T C 1.843 176.701 174.700 0.262 0.000 1.068 43 T CA 1.275 63.530 62.100 0.258 0.000 1.131 43 T CB -0.786 68.220 68.868 0.229 0.000 0.871 43 T HN 0.449 nan 8.240 nan 0.000 0.479 44 Y N 2.604 122.941 120.300 0.062 0.000 2.089 44 Y HA 0.055 4.605 4.550 0.000 0.000 0.282 44 Y C 2.039 177.961 175.900 0.035 0.000 1.139 44 Y CA 0.544 58.669 58.100 0.041 0.000 1.123 44 Y CB -1.086 37.384 38.460 0.016 0.000 0.980 44 Y HN 0.214 nan 8.280 nan 0.000 0.493 45 L N 0.673 121.999 121.223 0.172 0.000 1.997 45 L HA -0.282 4.058 4.340 0.000 0.000 0.216 45 L C 2.679 179.621 176.870 0.120 0.000 1.074 45 L CA 1.725 56.550 54.840 -0.024 0.000 0.763 45 L CB -1.254 40.722 42.059 -0.138 0.000 0.890 45 L HN 0.318 nan 8.230 nan 0.000 0.434 46 A N -1.380 121.538 122.820 0.164 0.000 2.285 46 A HA -0.209 4.111 4.320 0.000 0.000 0.214 46 A C 2.396 180.077 177.584 0.161 0.000 1.188 46 A CA 1.825 53.971 52.037 0.181 0.000 0.707 46 A CB -0.486 18.676 19.000 0.270 0.000 0.771 46 A HN 0.447 nan 8.150 nan 0.000 0.488 47 S N -0.790 115.027 115.700 0.195 0.000 2.497 47 S HA 0.046 4.516 4.470 0.000 0.000 0.218 47 S C 0.327 175.026 174.600 0.164 0.000 1.023 47 S CA 0.402 58.704 58.200 0.170 0.000 0.913 47 S CB -0.129 63.173 63.200 0.171 0.000 0.800 47 S HN 0.620 nan 8.310 nan 0.000 0.505 48 N N 1.231 120.041 118.700 0.183 0.000 2.644 48 N HA 0.381 5.121 4.740 0.000 0.000 0.313 48 N C -2.396 173.153 175.510 0.065 0.000 1.863 48 N CA -1.305 51.826 53.050 0.136 0.000 0.918 48 N CB 1.035 39.645 38.487 0.204 0.000 1.320 48 N HN 0.078 nan 8.380 nan 0.000 0.490 49 P HA -0.406 nan 4.420 nan 0.000 0.236 49 P C 1.444 178.764 177.300 0.034 0.000 1.128 49 P CA 1.661 64.789 63.100 0.047 0.000 0.971 49 P CB 0.343 32.075 31.700 0.052 0.000 0.766 50 Q N -1.317 118.504 119.800 0.035 0.000 2.045 50 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 50 Q C 2.006 178.013 176.000 0.011 0.000 0.991 50 Q CA 1.647 57.470 55.803 0.034 0.000 0.851 50 Q CB -0.686 28.076 28.738 0.040 0.000 0.911 50 Q HN 0.129 nan 8.270 nan 0.000 0.418 51 L N 1.275 122.481 121.223 -0.029 0.000 2.083 51 L HA -0.170 4.170 4.340 0.000 0.000 0.209 51 L C 2.409 179.202 176.870 -0.128 0.000 1.083 51 L CA 1.703 56.474 54.840 -0.115 0.000 0.752 51 L CB -0.649 41.283 42.059 -0.213 0.000 0.899 51 L HN 0.360 nan 8.230 nan 0.000 0.433 52 E N -0.209 119.951 120.200 -0.067 0.000 2.160 52 E HA -0.275 4.075 4.350 0.000 0.000 0.195 52 E C 1.897 178.515 176.600 0.029 0.000 0.991 52 E CA 1.462 57.845 56.400 -0.028 0.000 0.810 52 E CB 0.194 29.910 29.700 0.026 0.000 0.742 52 E HN 0.641 nan 8.360 nan 0.000 0.466 53 E N 0.098 120.325 120.200 0.045 0.000 2.014 53 E HA -0.131 4.219 4.350 0.000 0.000 0.190 53 E C 2.053 178.702 176.600 0.081 0.000 0.980 53 E CA 0.733 57.194 56.400 0.102 0.000 0.807 53 E CB 0.066 29.820 29.700 0.089 0.000 0.770 53 E HN 0.274 nan 8.360 nan 0.000 0.451 54 E N 0.188 120.419 120.200 0.052 0.000 2.065 54 E HA -0.244 4.106 4.350 0.000 0.000 0.201 54 E C 2.130 178.729 176.600 -0.000 0.000 1.016 54 E CA 1.392 57.851 56.400 0.098 0.000 0.818 54 E CB -0.121 29.695 29.700 0.193 0.000 0.749 54 E HN 0.234 nan 8.360 nan 0.000 0.453 55 I N -0.613 119.797 120.570 -0.265 0.000 2.277 55 I HA -0.031 4.139 4.170 0.000 0.000 0.243 55 I C 1.161 177.137 176.117 -0.235 0.000 1.094 55 I CA 1.239 62.298 61.300 -0.401 0.000 1.393 55 I CB -0.149 37.518 38.000 -0.554 0.000 1.078 55 I HN 0.275 nan 8.210 nan 0.000 0.417 56 G N 1.609 110.328 108.800 -0.136 0.000 2.643 56 G HA2 -0.194 3.766 3.960 0.000 0.000 0.280 56 G HA3 -0.194 3.766 3.960 0.000 0.000 0.280 56 G C -0.348 174.497 174.900 -0.092 0.000 1.120 56 G CA -0.133 44.907 45.100 -0.100 0.000 1.165 56 G HN 0.255 nan 8.290 nan 0.000 0.540 57 L N 0.877 122.098 121.223 -0.003 0.000 2.568 57 L HA 0.725 5.065 4.340 0.000 0.000 0.262 57 L C -0.320 176.544 176.870 -0.010 0.000 0.980 57 L CA -0.314 54.507 54.840 -0.032 0.000 0.882 57 L CB 1.762 43.752 42.059 -0.116 0.000 1.198 57 L HN 0.498 nan 8.230 nan 0.000 0.425 58 S N 2.263 117.976 115.700 0.021 0.000 2.643 58 S HA 0.546 5.016 4.470 0.000 0.000 0.270 58 S C -2.071 172.522 174.600 -0.011 0.000 1.166 58 S CA -0.527 57.662 58.200 -0.017 0.000 0.815 58 S CB 1.106 64.358 63.200 0.088 0.000 1.139 58 S HN 0.439 nan 8.310 nan 0.000 0.472 59 W N 2.858 124.279 121.300 0.201 0.000 2.345 59 W HA 0.333 4.993 4.660 0.000 0.000 0.308 59 W C 1.261 177.865 176.519 0.142 0.000 1.273 59 W CA -0.385 57.085 57.345 0.209 0.000 1.243 59 W CB 0.605 30.152 29.460 0.144 0.000 1.260 59 W HN 0.642 nan 8.180 nan 0.000 0.509 60 I N 1.511 122.298 120.570 0.362 0.000 2.429 60 I HA 0.081 4.251 4.170 0.000 0.000 0.247 60 I C 0.875 177.125 176.117 0.221 0.000 1.099 60 I CA 1.357 62.782 61.300 0.208 0.000 1.422 60 I CB -0.387 37.691 38.000 0.130 0.000 1.112 60 I HN 0.197 nan 8.210 nan 0.000 0.430 61 S N -0.229 115.644 115.700 0.289 0.000 2.751 61 S HA 0.375 4.845 4.470 0.000 0.000 0.310 61 S C 0.018 174.774 174.600 0.259 0.000 1.128 61 S CA -0.009 58.322 58.200 0.217 0.000 0.931 61 S CB 1.177 64.487 63.200 0.182 0.000 1.177 61 S HN 0.498 nan 8.310 nan 0.000 0.530 62 D N -0.109 120.347 120.400 0.092 0.000 2.349 62 D HA 0.061 4.701 4.640 0.000 0.000 0.224 62 D C 1.287 177.554 176.300 -0.055 0.000 1.029 62 D CA 0.775 54.712 54.000 -0.104 0.000 0.879 62 D CB -0.196 40.518 40.800 -0.144 0.000 0.906 62 D HN 0.486 nan 8.370 nan 0.000 0.528 63 T N -3.257 111.408 114.554 0.186 0.000 2.987 63 T HA 0.136 4.486 4.350 0.000 0.000 0.248 63 T C 0.592 175.592 174.700 0.502 0.000 0.997 63 T CA -0.301 61.965 62.100 0.277 0.000 1.013 63 T CB 0.237 69.222 68.868 0.194 0.000 1.077 63 T HN 0.100 nan 8.240 nan 0.000 0.483 64 E N 1.337 121.857 120.200 0.532 0.000 2.244 64 E HA 0.645 4.995 4.350 0.000 0.000 0.266 64 E C -1.296 175.725 176.600 0.700 0.000 0.914 64 E CA -1.183 55.562 56.400 0.574 0.000 0.794 64 E CB 2.168 32.067 29.700 0.332 0.000 1.210 64 E HN 0.379 nan 8.360 nan 0.000 0.414 65 F N -1.014 119.050 119.950 0.190 0.000 2.692 65 F HA 0.682 5.209 4.527 0.000 0.000 0.320 65 F C -1.349 174.489 175.800 0.063 0.000 1.123 65 F CA -1.548 56.450 58.000 -0.003 0.000 0.961 65 F CB 1.029 39.703 39.000 -0.544 0.000 1.383 65 F HN 0.415 nan 8.300 nan 0.000 0.483 66 K N 1.525 121.786 120.400 -0.232 0.000 2.482 66 K HA 0.866 5.186 4.320 0.000 0.000 0.257 66 K C -1.444 175.145 176.600 -0.019 0.000 0.969 66 K CA -0.884 55.320 56.287 -0.139 0.000 0.842 66 K CB 3.197 35.737 32.500 0.067 0.000 1.359 66 K HN 1.114 nan 8.250 nan 0.000 0.441 67 M N -0.686 118.950 119.600 0.061 0.000 2.773 67 M HA 0.437 4.917 4.480 0.000 0.000 0.270 67 M C -1.849 174.316 176.300 -0.225 0.000 1.238 67 M CA -1.074 54.188 55.300 -0.064 0.000 0.832 67 M CB 2.321 34.823 32.600 -0.163 0.000 1.672 67 M HN 0.475 nan 8.290 nan 0.000 0.480 68 K N 1.403 121.529 120.400 -0.457 0.000 2.423 68 K HA 0.353 4.673 4.320 0.000 0.000 0.234 68 K C -0.003 176.437 176.600 -0.267 0.000 1.051 68 K CA -0.464 55.507 56.287 -0.526 0.000 1.021 68 K CB 1.319 33.383 32.500 -0.725 0.000 1.474 68 K HN 0.602 nan 8.250 nan 0.000 0.474 69 K N 1.366 121.670 120.400 -0.160 0.000 2.049 69 K HA -0.290 4.030 4.320 0.000 0.000 0.219 69 K C 1.593 178.132 176.600 -0.102 0.000 1.056 69 K CA 1.584 57.803 56.287 -0.113 0.000 0.946 69 K CB -0.052 32.410 32.500 -0.063 0.000 0.723 69 K HN 0.306 nan 8.250 nan 0.000 0.453 70 K N 0.541 120.882 120.400 -0.098 0.000 2.148 70 K HA -0.247 4.073 4.320 0.000 0.000 0.213 70 K C 1.830 178.401 176.600 -0.048 0.000 1.050 70 K CA 2.005 58.250 56.287 -0.070 0.000 0.932 70 K CB -0.301 32.151 32.500 -0.079 0.000 0.717 70 K HN 0.198 nan 8.250 nan 0.000 0.462 71 N N -0.141 118.515 118.700 -0.074 0.000 2.220 71 N HA -0.106 4.634 4.740 0.000 0.000 0.182 71 N C 1.773 177.257 175.510 -0.042 0.000 1.023 71 N CA 1.191 54.237 53.050 -0.007 0.000 0.856 71 N CB -0.393 38.082 38.487 -0.020 0.000 0.997 71 N HN 0.157 nan 8.380 nan 0.000 0.429 72 V N 0.047 119.892 119.914 -0.115 0.000 2.255 72 V HA -0.105 4.015 4.120 0.000 0.000 0.247 72 V C 2.022 178.076 176.094 -0.067 0.000 1.051 72 V CA 2.118 64.345 62.300 -0.122 0.000 1.018 72 V CB -1.355 30.383 31.823 -0.143 0.000 0.641 72 V HN 0.198 nan 8.190 nan 0.000 0.445 73 A N -0.238 122.553 122.820 -0.049 0.000 2.194 73 A HA -0.130 4.190 4.320 0.000 0.000 0.220 73 A C 2.092 179.677 177.584 0.001 0.000 1.162 73 A CA 2.256 54.284 52.037 -0.015 0.000 0.674 73 A CB -0.721 18.270 19.000 -0.015 0.000 0.789 73 A HN 0.647 nan 8.150 nan 0.000 0.470 74 L N -0.990 120.242 121.223 0.016 0.000 2.084 74 L HA 0.000 4.340 4.340 0.000 0.000 0.202 74 L C 2.500 179.411 176.870 0.068 0.000 1.074 74 L CA 1.510 56.383 54.840 0.055 0.000 0.757 74 L CB -0.637 41.489 42.059 0.112 0.000 0.918 74 L HN 0.143 nan 8.230 nan 0.000 0.444 75 V N -0.056 119.896 119.914 0.065 0.000 2.282 75 V HA -0.362 3.758 4.120 0.000 0.000 0.249 75 V C 2.354 178.443 176.094 -0.007 0.000 1.057 75 V CA 2.229 64.544 62.300 0.026 0.000 1.032 75 V CB -0.657 31.106 31.823 -0.100 0.000 0.645 75 V HN 0.440 nan 8.190 nan 0.000 0.447 76 M N -0.067 119.513 119.600 -0.033 0.000 2.740 76 M HA 0.160 4.640 4.480 0.000 0.000 0.230 76 M C 1.666 177.962 176.300 -0.006 0.000 1.100 76 M CA 0.904 56.180 55.300 -0.040 0.000 1.047 76 M CB -0.604 31.952 32.600 -0.074 0.000 1.652 76 M HN 0.540 nan 8.290 nan 0.000 0.528 77 G N 2.011 110.817 108.800 0.009 0.000 2.219 77 G HA2 -0.297 3.663 3.960 0.000 0.000 0.271 77 G HA3 -0.297 3.663 3.960 0.000 0.000 0.271 77 G C 0.082 174.993 174.900 0.018 0.000 0.991 77 G CA 0.515 45.624 45.100 0.015 0.000 0.685 77 G HN 0.523 nan 8.290 nan 0.000 0.531 78 I N 0.593 121.177 120.570 0.025 0.000 2.353 78 I HA 0.530 4.700 4.170 0.000 0.000 0.293 78 I C 0.617 176.749 176.117 0.025 0.000 0.992 78 I CA -1.905 59.418 61.300 0.039 0.000 1.268 78 I CB 0.666 38.715 38.000 0.081 0.000 1.387 78 I HN -0.047 nan 8.210 nan 0.000 0.478 79 K N 5.777 126.188 120.400 0.017 0.000 2.402 79 K HA -0.043 4.277 4.320 0.000 0.000 0.265 79 K C 0.923 177.523 176.600 -0.000 0.000 0.978 79 K CA -0.176 56.114 56.287 0.005 0.000 0.913 79 K CB 0.222 32.723 32.500 0.002 0.000 0.954 79 K HN 0.616 nan 8.250 nan 0.000 0.511 80 L N 2.372 123.590 121.223 -0.010 0.000 1.976 80 L HA -0.222 4.118 4.340 0.000 0.000 0.209 80 L C 2.078 178.934 176.870 -0.024 0.000 1.071 80 L CA 1.821 56.649 54.840 -0.020 0.000 0.746 80 L CB -1.144 40.902 42.059 -0.022 0.000 0.890 80 L HN 0.770 nan 8.230 nan 0.000 0.432 81 N N -0.455 118.234 118.700 -0.019 0.000 2.055 81 N HA -0.317 4.423 4.740 0.000 0.000 0.200 81 N C 1.581 177.072 175.510 -0.032 0.000 1.037 81 N CA 3.547 56.585 53.050 -0.021 0.000 0.881 81 N CB -0.270 38.209 38.487 -0.014 0.000 1.075 81 N HN 0.578 nan 8.380 nan 0.000 0.470 82 T N 1.507 116.047 114.554 -0.023 0.000 2.536 82 T HA -0.244 4.106 4.350 0.000 0.000 0.263 82 T C 2.141 176.803 174.700 -0.064 0.000 1.115 82 T CA 1.816 63.899 62.100 -0.029 0.000 1.180 82 T CB -1.113 67.757 68.868 0.004 0.000 0.864 82 T HN 0.296 nan 8.240 nan 0.000 0.419 83 L N 2.920 124.120 121.223 -0.037 0.000 2.123 83 L HA -0.244 4.096 4.340 0.000 0.000 0.217 83 L C 1.727 178.478 176.870 -0.198 0.000 1.081 83 L CA 2.044 56.840 54.840 -0.074 0.000 0.772 83 L CB -1.389 40.654 42.059 -0.027 0.000 0.890 83 L HN 0.341 nan 8.230 nan 0.000 0.437 84 N N -1.153 117.466 118.700 -0.136 0.000 2.207 84 N HA -0.086 4.654 4.740 0.000 0.000 0.182 84 N C 1.737 177.160 175.510 -0.145 0.000 1.020 84 N CA 1.516 54.486 53.050 -0.135 0.000 0.858 84 N CB -0.486 37.974 38.487 -0.045 0.000 0.991 84 N HN 0.277 nan 8.380 nan 0.000 0.427 85 V N 1.351 121.196 119.914 -0.115 0.000 2.380 85 V HA -0.247 3.873 4.120 0.000 0.000 0.251 85 V C 1.611 177.611 176.094 -0.157 0.000 1.063 85 V CA 1.587 63.828 62.300 -0.099 0.000 1.055 85 V CB -0.650 31.131 31.823 -0.070 0.000 0.657 85 V HN 0.352 nan 8.190 nan 0.000 0.455 86 N N 0.119 118.648 118.700 -0.286 0.000 2.135 86 N HA -0.035 4.705 4.740 0.000 0.000 0.186 86 N C 1.661 176.933 175.510 -0.396 0.000 1.027 86 N CA 0.974 53.753 53.050 -0.451 0.000 0.849 86 N CB -0.528 37.371 38.487 -0.980 0.000 1.002 86 N HN 0.324 nan 8.380 nan 0.000 0.425 87 L N 1.080 122.027 121.223 -0.459 0.000 2.043 87 L HA -0.126 4.214 4.340 0.000 0.000 0.212 87 L C 2.430 179.330 176.870 0.051 0.000 1.075 87 L CA 1.520 56.179 54.840 -0.301 0.000 0.752 87 L CB -0.258 41.364 42.059 -0.728 0.000 0.891 87 L HN 0.157 nan 8.230 nan 0.000 0.432 88 R N -1.021 119.481 120.500 0.004 0.000 2.140 88 R HA -0.072 4.268 4.340 0.000 0.000 0.213 88 R C 1.745 178.064 176.300 0.031 0.000 1.059 88 R CA 0.723 56.866 56.100 0.072 0.000 1.000 88 R CB -0.064 30.275 30.300 0.066 0.000 0.910 88 R HN 0.321 nan 8.270 nan 0.000 0.455 89 D N 0.823 121.213 120.400 -0.016 0.000 2.123 89 D HA -0.126 4.514 4.640 0.000 0.000 0.196 89 D C 1.302 177.586 176.300 -0.027 0.000 0.992 89 D CA 1.080 55.065 54.000 -0.025 0.000 0.833 89 D CB 0.078 40.849 40.800 -0.048 0.000 0.954 89 D HN 0.202 nan 8.370 nan 0.000 0.455 90 L N 0.092 121.295 121.223 -0.034 0.000 2.688 90 L HA 0.383 4.723 4.340 0.000 0.000 0.234 90 L C 0.328 177.096 176.870 -0.171 0.000 1.192 90 L CA -0.373 54.424 54.840 -0.072 0.000 0.984 90 L CB -0.556 41.479 42.059 -0.041 0.000 1.232 90 L HN -0.096 nan 8.230 nan 0.000 0.465 91 A N 0.248 123.028 122.820 -0.067 0.000 1.900 91 A HA -0.222 4.098 4.320 0.000 0.000 0.251 91 A C -0.402 177.117 177.584 -0.109 0.000 1.334 91 A CA 0.599 52.607 52.037 -0.047 0.000 0.728 91 A CB -2.034 16.935 19.000 -0.052 0.000 1.197 91 A HN 0.320 nan 8.150 nan 0.000 0.278 92 F N -0.177 119.813 119.950 0.067 0.000 2.522 92 F HA 0.592 5.119 4.527 0.000 0.000 0.324 92 F C 0.650 176.610 175.800 0.267 0.000 1.077 92 F CA -0.414 57.666 58.000 0.133 0.000 0.944 92 F CB 1.762 40.754 39.000 -0.012 0.000 1.175 92 F HN 0.539 nan 8.300 nan 0.000 0.468 93 E N 1.890 122.412 120.200 0.537 0.000 2.156 93 E HA 0.177 4.527 4.350 0.000 0.000 0.279 93 E C -1.091 175.734 176.600 0.375 0.000 0.965 93 E CA -0.730 55.899 56.400 0.382 0.000 0.789 93 E CB 1.284 31.119 29.700 0.226 0.000 1.098 93 E HN 0.605 nan 8.360 nan 0.000 0.397 94 Q N 5.105 124.967 119.800 0.104 0.000 2.349 94 Q HA 0.197 4.537 4.340 0.000 0.000 0.254 94 Q C 0.093 175.897 176.000 -0.326 0.000 0.980 94 Q CA -0.222 55.226 55.803 -0.591 0.000 0.924 94 Q CB 0.445 28.827 28.738 -0.594 0.000 1.209 94 Q HN 0.654 nan 8.270 nan 0.000 0.445 95 L N 1.579 122.597 121.223 -0.342 0.000 2.910 95 L HA 0.488 4.828 4.340 0.000 0.000 0.252 95 L C -0.365 176.402 176.870 -0.171 0.000 1.195 95 L CA -0.434 54.304 54.840 -0.170 0.000 1.003 95 L CB 0.320 42.337 42.059 -0.071 0.000 1.328 95 L HN 0.622 nan 8.230 nan 0.000 0.540 96 Q N 0.982 120.631 119.800 -0.251 0.000 3.088 96 Q HA 0.148 4.488 4.340 0.000 0.000 0.205 96 Q C -0.710 175.204 176.000 -0.143 0.000 0.782 96 Q CA -0.407 55.302 55.803 -0.157 0.000 0.897 96 Q CB 0.715 29.368 28.738 -0.142 0.000 1.495 96 Q HN 0.355 nan 8.270 nan 0.000 0.459 97 H N 1.527 120.495 119.070 -0.171 0.000 3.164 97 H HA -0.137 4.419 4.556 0.000 0.000 0.340 97 H C -0.352 174.911 175.328 -0.108 0.000 1.101 97 H CA 1.656 57.622 56.048 -0.137 0.000 1.331 97 H CB 0.806 30.517 29.762 -0.084 0.000 1.231 97 H HN 0.772 nan 8.280 nan 0.000 0.602 98 D N 2.408 122.938 120.400 0.217 0.000 2.581 98 D HA -0.082 4.558 4.640 0.000 0.000 0.238 98 D C -0.466 175.932 176.300 0.164 0.000 1.145 98 D CA 0.516 54.611 54.000 0.158 0.000 0.866 98 D CB 0.271 41.150 40.800 0.133 0.000 1.151 98 D HN 0.218 nan 8.370 nan 0.000 0.500 99 K N 3.083 123.554 120.400 0.120 0.000 2.459 99 K HA 0.385 4.705 4.320 0.000 0.000 0.218 99 K C 0.560 177.256 176.600 0.161 0.000 1.067 99 K CA -0.484 55.865 56.287 0.103 0.000 1.045 99 K CB 0.682 33.219 32.500 0.063 0.000 1.623 99 K HN 0.655 nan 8.250 nan 0.000 0.509 100 G N 0.855 109.731 108.800 0.127 0.000 2.295 100 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 100 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 100 G C 0.786 175.783 174.900 0.161 0.000 1.055 100 G CA 0.883 46.066 45.100 0.137 0.000 0.922 100 G HN 0.868 nan 8.290 nan 0.000 0.503 101 G N -2.477 106.366 108.800 0.072 0.000 2.279 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.223 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.223 101 G C 0.450 175.236 174.900 -0.190 0.000 1.015 101 G CA 0.428 45.471 45.100 -0.095 0.000 0.621 101 G HN 1.188 nan 8.290 nan 0.000 0.506 102 W N 1.644 122.929 121.300 -0.025 0.000 2.448 102 W HA 0.693 5.353 4.660 0.000 0.000 0.339 102 W C 0.397 176.867 176.519 -0.082 0.000 1.124 102 W CA 0.409 57.726 57.345 -0.048 0.000 1.262 102 W CB 1.544 30.971 29.460 -0.054 0.000 1.251 102 W HN 0.290 nan 8.180 nan 0.000 0.597 103 T N 0.506 115.158 114.554 0.164 0.000 2.894 103 T HA 0.468 4.818 4.350 0.000 0.000 0.309 103 T C -0.980 173.601 174.700 -0.198 0.000 1.208 103 T CA -1.311 60.724 62.100 -0.109 0.000 1.016 103 T CB 1.870 70.646 68.868 -0.153 0.000 1.192 103 T HN 0.464 nan 8.240 nan 0.000 0.491 104 Q N 0.395 119.920 119.800 -0.458 0.000 2.377 104 Q HA 0.785 5.125 4.340 0.000 0.000 0.271 104 Q C -1.766 173.844 176.000 -0.651 0.000 1.077 104 Q CA -1.004 54.568 55.803 -0.384 0.000 0.820 104 Q CB 2.159 30.793 28.738 -0.174 0.000 1.347 104 Q HN 0.738 nan 8.270 nan 0.000 0.444 105 W N 0.419 121.485 121.300 -0.390 0.000 3.039 105 W HA 0.671 5.331 4.660 0.000 0.000 0.354 105 W C -0.574 176.152 176.519 0.345 0.000 1.206 105 W CA -0.654 56.631 57.345 -0.099 0.000 1.134 105 W CB 1.365 30.708 29.460 -0.195 0.000 1.493 105 W HN 0.685 nan 8.180 nan 0.000 0.591 106 K N 1.227 122.064 120.400 0.729 0.000 2.615 106 K HA 0.689 5.009 4.320 0.000 0.000 0.291 106 K C -1.875 175.050 176.600 0.542 0.000 1.017 106 K CA -0.849 55.804 56.287 0.609 0.000 0.882 106 K CB 2.676 35.427 32.500 0.418 0.000 1.522 106 K HN 0.719 nan 8.250 nan 0.000 0.412 107 R N 1.254 122.011 120.500 0.429 0.000 2.560 107 R HA 0.199 4.539 4.340 0.000 0.000 0.267 107 R C 0.008 176.451 176.300 0.239 0.000 1.150 107 R CA -0.180 56.070 56.100 0.250 0.000 0.997 107 R CB 1.340 31.669 30.300 0.047 0.000 1.250 107 R HN 0.793 nan 8.270 nan 0.000 0.433 108 S N 1.847 117.632 115.700 0.142 0.000 2.414 108 S HA -0.230 4.240 4.470 0.000 0.000 0.241 108 S C 1.474 176.139 174.600 0.108 0.000 1.079 108 S CA 2.230 60.497 58.200 0.112 0.000 1.087 108 S CB -0.113 63.125 63.200 0.064 0.000 0.927 108 S HN 0.818 nan 8.310 nan 0.000 0.456 109 G N -1.279 107.579 108.800 0.098 0.000 2.683 109 G HA2 0.157 4.117 3.960 0.000 0.000 0.213 109 G HA3 0.157 4.117 3.960 0.000 0.000 0.213 109 G C 0.204 175.150 174.900 0.076 0.000 1.142 109 G CA -0.385 44.748 45.100 0.056 0.000 0.793 109 G HN 0.401 nan 8.290 nan 0.000 0.534 110 F N 3.035 123.047 119.950 0.104 0.000 2.445 110 F HA 0.459 4.986 4.527 0.000 0.000 0.359 110 F C 0.789 176.750 175.800 0.268 0.000 1.101 110 F CA 0.557 58.689 58.000 0.219 0.000 1.177 110 F CB 0.995 40.158 39.000 0.272 0.000 1.110 110 F HN 0.126 nan 8.300 nan 0.000 0.522 111 T N 2.022 116.737 114.554 0.267 0.000 2.660 111 T HA 0.196 4.546 4.350 0.000 0.000 0.299 111 T C 0.632 175.218 174.700 -0.190 0.000 1.763 111 T CA -1.107 61.038 62.100 0.075 0.000 0.959 111 T CB 0.852 69.733 68.868 0.020 0.000 1.935 111 T HN 0.410 nan 8.240 nan 0.000 0.470 112 R N 1.684 121.938 120.500 -0.411 0.000 2.363 112 R HA -0.294 4.046 4.340 0.000 0.000 0.189 112 R C 0.507 176.696 176.300 -0.185 0.000 1.046 112 R CA 2.953 58.822 56.100 -0.385 0.000 0.394 112 R CB -1.709 28.468 30.300 -0.204 0.000 0.716 112 R HN 0.979 nan 8.270 nan 0.000 0.256 113 N N -0.159 118.501 118.700 -0.066 0.000 2.697 113 N HA 0.205 4.945 4.740 0.000 0.000 0.253 113 N C -1.730 173.675 175.510 -0.175 0.000 1.604 113 N CA 0.237 53.284 53.050 -0.005 0.000 0.772 113 N CB 0.431 38.910 38.487 -0.014 0.000 1.267 113 N HN 0.330 nan 8.380 nan 0.000 0.510 114 S N 0.000 115.492 115.700 -0.347 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 57.961 58.200 -0.398 0.000 1.107 114 S CB 0.000 63.074 63.200 -0.211 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517