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 3mpc_1_B DATA FIRST_RESID 3 DATA SEQUENCE SAPAFPTGLS AVLDSSGNTA NLTWNAAPGA NSYNVKRSTK SGGPYTTIAT DATA SEQUENCE NITSTNYTDT GVATGTKYYY VVSAVSNGVE TLNSAEAILQ YPKLEH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.604 174.600 0.007 0.000 1.055 3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 A N 3.768 126.597 122.820 0.014 0.000 2.540 4 A HA 0.539 4.858 4.320 -0.003 0.000 0.239 4 A C -1.785 175.811 177.584 0.021 0.000 1.061 4 A CA -0.253 51.800 52.037 0.027 0.000 0.758 4 A CB -0.466 18.561 19.000 0.044 0.000 0.991 4 A HN 0.522 nan 8.150 nan 0.000 0.502 5 P HA 0.431 nan 4.420 nan 0.000 0.274 5 P C -0.299 177.010 177.300 0.014 0.000 1.231 5 P CA -0.137 62.974 63.100 0.017 0.000 0.790 5 P CB 1.039 32.754 31.700 0.025 0.000 0.951 6 A N 2.824 125.622 122.820 -0.037 0.000 2.388 6 A HA 0.523 4.841 4.320 -0.003 0.000 0.257 6 A C 0.143 177.695 177.584 -0.054 0.000 1.095 6 A CA -0.506 51.439 52.037 -0.153 0.000 0.791 6 A CB -0.529 18.375 19.000 -0.159 0.000 1.029 6 A HN 0.517 nan 8.150 nan 0.000 0.489 7 F N 0.775 120.749 119.950 0.039 0.000 2.408 7 F HA 0.749 5.274 4.527 -0.002 0.000 0.325 7 F C -2.692 173.149 175.800 0.068 0.000 1.082 7 F CA -3.441 54.584 58.000 0.042 0.000 1.032 7 F CB -0.278 38.726 39.000 0.007 0.000 1.259 7 F HN 0.217 nan 8.300 nan 0.000 0.503 8 P HA 0.301 nan 4.420 nan 0.000 0.274 8 P C -0.579 176.866 177.300 0.243 0.000 1.231 8 P CA -0.228 63.011 63.100 0.231 0.000 0.790 8 P CB 1.241 33.005 31.700 0.107 0.000 0.951 9 T N -3.031 111.633 114.554 0.183 0.000 2.888 9 T HA 0.589 4.937 4.350 -0.003 0.000 0.288 9 T C 0.650 175.442 174.700 0.153 0.000 1.063 9 T CA -0.254 61.943 62.100 0.161 0.000 1.010 9 T CB 1.186 70.112 68.868 0.097 0.000 1.214 9 T HN 0.670 nan 8.240 nan 0.000 0.533 10 G N 0.151 109.025 108.800 0.124 0.000 2.198 10 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.260 10 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.260 10 G C -0.135 174.845 174.900 0.133 0.000 1.025 10 G CA 0.236 45.401 45.100 0.109 0.000 0.769 10 G HN 1.092 nan 8.290 nan 0.000 0.507 11 L N 1.198 122.504 121.223 0.138 0.000 2.410 11 L HA 0.699 5.038 4.340 -0.003 0.000 0.273 11 L C 0.414 177.347 176.870 0.105 0.000 1.152 11 L CA 0.535 55.462 54.840 0.145 0.000 0.855 11 L CB 1.537 43.639 42.059 0.070 0.000 1.129 11 L HN 0.506 nan 8.230 nan 0.000 0.463 12 S N 4.262 120.021 115.700 0.100 0.000 2.571 12 S HA 0.882 5.350 4.470 -0.003 0.000 0.284 12 S C -1.037 173.578 174.600 0.025 0.000 1.128 12 S CA -0.160 58.076 58.200 0.061 0.000 0.970 12 S CB 1.299 64.528 63.200 0.048 0.000 1.039 12 S HN 1.062 nan 8.310 nan 0.000 0.485 13 A N 4.119 126.940 122.820 0.001 0.000 2.310 13 A HA 0.748 5.067 4.320 -0.003 0.000 0.304 13 A C -1.149 176.417 177.584 -0.030 0.000 1.231 13 A CA -0.553 51.436 52.037 -0.080 0.000 0.799 13 A CB 1.018 19.936 19.000 -0.136 0.000 1.162 13 A HN 0.906 nan 8.150 nan 0.000 0.486 14 V N 4.220 124.106 119.914 -0.046 0.000 2.483 14 V HA 0.308 4.426 4.120 -0.003 0.000 0.297 14 V C 0.091 176.162 176.094 -0.040 0.000 1.027 14 V CA -0.504 61.781 62.300 -0.024 0.000 0.855 14 V CB 1.580 33.401 31.823 -0.003 0.000 0.995 14 V HN 0.861 nan 8.190 nan 0.000 0.424 15 L N 4.790 125.979 121.223 -0.057 0.000 2.514 15 L HA 0.139 4.477 4.340 -0.003 0.000 0.280 15 L C 0.770 177.641 176.870 0.001 0.000 1.223 15 L CA 0.014 54.819 54.840 -0.057 0.000 0.864 15 L CB 0.341 42.304 42.059 -0.160 0.000 1.118 15 L HN 0.839 nan 8.230 nan 0.000 0.494 16 D N 0.647 121.048 120.400 0.001 0.000 2.440 16 D HA 0.030 4.668 4.640 -0.003 0.000 0.269 16 D C 1.066 177.396 176.300 0.049 0.000 1.249 16 D CA -0.105 53.904 54.000 0.015 0.000 1.055 16 D CB 0.351 41.148 40.800 -0.006 0.000 1.104 16 D HN 0.489 nan 8.370 nan 0.000 0.561 17 S N -1.365 114.358 115.700 0.039 0.000 2.474 17 S HA -0.173 4.295 4.470 -0.003 0.000 0.235 17 S C 1.813 176.446 174.600 0.055 0.000 0.997 17 S CA 0.987 59.216 58.200 0.049 0.000 0.949 17 S CB -0.817 62.400 63.200 0.028 0.000 0.766 17 S HN 0.599 nan 8.310 nan 0.000 0.517 18 S N 1.046 116.775 115.700 0.047 0.000 2.446 18 S HA 0.357 4.825 4.470 -0.003 0.000 0.225 18 S C 1.836 176.485 174.600 0.081 0.000 1.016 18 S CA 0.832 59.062 58.200 0.050 0.000 0.943 18 S CB -0.812 62.406 63.200 0.030 0.000 0.786 18 S HN 1.438 nan 8.310 nan 0.000 0.508 19 G N 2.075 110.933 108.800 0.097 0.000 2.176 19 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.253 19 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.253 19 G C 0.325 175.263 174.900 0.063 0.000 0.979 19 G CA 0.454 45.634 45.100 0.134 0.000 0.641 19 G HN 0.877 nan 8.290 nan 0.000 0.530 20 N N -0.795 117.929 118.700 0.040 0.000 2.170 20 N HA 0.334 5.073 4.740 -0.003 0.000 0.222 20 N C 0.175 175.688 175.510 0.004 0.000 1.218 20 N CA 0.554 53.621 53.050 0.028 0.000 0.889 20 N CB 0.776 39.284 38.487 0.035 0.000 1.083 20 N HN 0.214 nan 8.380 nan 0.000 0.520 21 T N 0.318 114.865 114.554 -0.011 0.000 2.863 21 T HA 0.766 5.115 4.350 -0.003 0.000 0.285 21 T C -0.850 173.821 174.700 -0.048 0.000 1.009 21 T CA -0.693 61.385 62.100 -0.038 0.000 0.989 21 T CB 1.791 70.627 68.868 -0.053 0.000 1.004 21 T HN 0.281 nan 8.240 nan 0.000 0.455 22 A N 3.246 126.028 122.820 -0.063 0.000 2.292 22 A HA 0.709 5.027 4.320 -0.003 0.000 0.319 22 A C -0.260 177.248 177.584 -0.128 0.000 1.206 22 A CA -0.799 51.189 52.037 -0.082 0.000 0.835 22 A CB 0.382 19.348 19.000 -0.057 0.000 1.164 22 A HN 0.706 nan 8.150 nan 0.000 0.505 23 N N 1.712 120.347 118.700 -0.109 0.000 2.444 23 N HA 0.503 5.242 4.740 -0.003 0.000 0.262 23 N C -1.346 174.113 175.510 -0.084 0.000 0.974 23 N CA -0.222 52.768 53.050 -0.099 0.000 0.933 23 N CB 1.430 39.873 38.487 -0.072 0.000 1.137 23 N HN 0.436 nan 8.380 nan 0.000 0.498 24 L N 0.994 122.192 121.223 -0.042 0.000 2.317 24 L HA 0.551 4.890 4.340 -0.003 0.000 0.281 24 L C 0.746 177.688 176.870 0.120 0.000 1.024 24 L CA -0.280 54.590 54.840 0.050 0.000 0.810 24 L CB 1.765 43.904 42.059 0.133 0.000 1.240 24 L HN 0.434 nan 8.230 nan 0.000 0.427 25 T N 2.126 116.757 114.554 0.127 0.000 2.952 25 T HA 0.732 5.080 4.350 -0.003 0.000 0.305 25 T C -1.571 173.217 174.700 0.146 0.000 1.064 25 T CA -0.431 61.655 62.100 -0.024 0.000 1.008 25 T CB 0.667 69.482 68.868 -0.088 0.000 1.078 25 T HN 0.565 nan 8.240 nan 0.000 0.459 26 W N 2.573 123.806 121.300 -0.112 0.000 3.018 26 W HA 0.717 5.376 4.660 -0.001 0.000 0.352 26 W C -1.188 175.256 176.519 -0.126 0.000 1.230 26 W CA -1.022 56.254 57.345 -0.115 0.000 1.162 26 W CB 0.551 29.921 29.460 -0.149 0.000 1.483 26 W HN 0.406 nan 8.180 nan 0.000 0.584 27 N N 1.413 120.178 118.700 0.109 0.000 2.455 27 N HA 0.446 5.184 4.740 -0.003 0.000 0.280 27 N C 0.031 175.592 175.510 0.085 0.000 1.055 27 N CA -0.174 52.886 53.050 0.016 0.000 0.961 27 N CB 1.615 40.133 38.487 0.052 0.000 1.121 27 N HN 0.757 nan 8.380 nan 0.000 0.476 28 A N 1.380 124.202 122.820 0.003 0.000 2.587 28 A HA 0.340 4.659 4.320 -0.003 0.000 0.233 28 A C 0.304 178.014 177.584 0.209 0.000 1.049 28 A CA -0.003 52.128 52.037 0.157 0.000 0.754 28 A CB -0.084 18.994 19.000 0.131 0.000 0.977 28 A HN 0.704 nan 8.150 nan 0.000 0.509 29 A N 4.263 127.285 122.820 0.336 0.000 2.260 29 A HA 0.662 4.980 4.320 -0.003 0.000 0.314 29 A C -2.431 175.226 177.584 0.122 0.000 1.257 29 A CA -1.724 50.432 52.037 0.200 0.000 0.871 29 A CB 0.057 19.199 19.000 0.238 0.000 1.166 29 A HN 0.648 nan 8.150 nan 0.000 0.522 30 P HA 0.272 nan 4.420 nan 0.000 0.264 30 P C 1.158 178.468 177.300 0.017 0.000 1.183 30 P CA 1.891 65.007 63.100 0.027 0.000 0.763 30 P CB 0.741 32.441 31.700 -0.000 0.000 0.807 31 G N 1.450 110.257 108.800 0.011 0.000 2.241 31 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.244 31 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.244 31 G C 0.420 175.310 174.900 -0.017 0.000 0.998 31 G CA -0.004 45.095 45.100 -0.002 0.000 0.621 31 G HN 0.862 nan 8.290 nan 0.000 0.519 32 A N -0.086 122.724 122.820 -0.017 0.000 2.388 32 A HA 0.718 5.036 4.320 -0.003 0.000 0.257 32 A C 0.855 178.364 177.584 -0.125 0.000 1.095 32 A CA 0.791 52.764 52.037 -0.108 0.000 0.791 32 A CB 0.307 19.193 19.000 -0.190 0.000 1.029 32 A HN 0.464 nan 8.150 nan 0.000 0.489 33 N N -0.329 118.265 118.700 -0.176 0.000 2.454 33 N HA 0.119 4.857 4.740 -0.003 0.000 0.177 33 N C 0.235 175.621 175.510 -0.207 0.000 1.049 33 N CA 0.771 53.736 53.050 -0.143 0.000 0.887 33 N CB 0.314 38.746 38.487 -0.091 0.000 1.095 33 N HN 0.773 nan 8.380 nan 0.000 0.446 34 S N -1.176 114.296 115.700 -0.379 0.000 2.672 34 S HA 0.533 5.001 4.470 -0.003 0.000 0.271 34 S C -2.006 172.195 174.600 -0.666 0.000 1.171 34 S CA -0.919 57.054 58.200 -0.378 0.000 0.817 34 S CB 1.258 64.385 63.200 -0.121 0.000 1.150 34 S HN 0.046 nan 8.310 nan 0.000 0.478 35 Y N 0.131 120.483 120.300 0.087 0.000 2.524 35 Y HA 0.578 5.126 4.550 -0.003 0.000 0.347 35 Y C -0.322 175.551 175.900 -0.045 0.000 1.005 35 Y CA -0.910 57.214 58.100 0.040 0.000 1.025 35 Y CB 2.039 40.594 38.460 0.159 0.000 1.275 35 Y HN 0.685 nan 8.280 nan 0.000 0.460 36 N N 1.473 120.184 118.700 0.019 0.000 2.372 36 N HA 0.467 5.206 4.740 -0.003 0.000 0.285 36 N C -1.431 173.963 175.510 -0.193 0.000 1.008 36 N CA -0.550 52.452 53.050 -0.081 0.000 0.880 36 N CB 2.764 41.207 38.487 -0.072 0.000 1.239 36 N HN 0.248 nan 8.380 nan 0.000 0.484 37 V N 2.541 122.299 119.914 -0.260 0.000 2.439 37 V HA 0.349 4.468 4.120 -0.003 0.000 0.282 37 V C 0.175 176.169 176.094 -0.167 0.000 1.039 37 V CA -0.317 61.794 62.300 -0.314 0.000 0.913 37 V CB 0.963 32.484 31.823 -0.503 0.000 0.983 37 V HN 0.557 nan 8.190 nan 0.000 0.460 38 K N 4.501 124.842 120.400 -0.098 0.000 2.435 38 K HA 0.809 5.127 4.320 -0.003 0.000 0.251 38 K C -0.829 175.816 176.600 0.074 0.000 0.954 38 K CA -0.997 55.279 56.287 -0.018 0.000 0.820 38 K CB 3.091 35.552 32.500 -0.066 0.000 1.292 38 K HN 0.568 nan 8.250 nan 0.000 0.436 39 R N 0.573 121.141 120.500 0.114 0.000 2.668 39 R HA 0.451 4.790 4.340 -0.003 0.000 0.272 39 R C -1.669 174.716 176.300 0.143 0.000 1.019 39 R CA -0.431 55.669 56.100 -0.000 0.000 0.894 39 R CB 2.322 32.506 30.300 -0.193 0.000 1.228 39 R HN 0.670 nan 8.270 nan 0.000 0.460 40 S N -0.349 115.437 115.700 0.143 0.000 2.588 40 S HA 0.281 4.749 4.470 -0.003 0.000 0.275 40 S C 0.312 175.016 174.600 0.174 0.000 1.130 40 S CA -0.287 57.951 58.200 0.063 0.000 0.855 40 S CB 1.758 64.837 63.200 -0.200 0.000 1.116 40 S HN 0.696 nan 8.310 nan 0.000 0.472 41 T N -0.178 114.425 114.554 0.081 0.000 3.107 41 T HA 0.328 4.677 4.350 -0.003 0.000 0.249 41 T C 0.347 175.074 174.700 0.046 0.000 1.096 41 T CA 0.072 62.206 62.100 0.056 0.000 1.012 41 T CB -0.242 68.599 68.868 -0.044 0.000 0.977 41 T HN 0.452 nan 8.240 nan 0.000 0.527 42 K N 1.271 121.583 120.400 -0.146 0.000 2.378 42 K HA 0.482 4.800 4.320 -0.003 0.000 0.252 42 K C -0.615 175.486 176.600 -0.830 0.000 0.931 42 K CA -0.571 55.471 56.287 -0.408 0.000 0.794 42 K CB 2.078 34.412 32.500 -0.277 0.000 1.181 42 K HN 0.024 nan 8.250 nan 0.000 0.425 43 S N 2.122 117.079 115.700 -1.238 0.000 2.544 43 S HA 0.268 4.736 4.470 -0.003 0.000 0.290 43 S C 1.012 175.342 174.600 -0.450 0.000 1.276 43 S CA 1.646 59.251 58.200 -0.991 0.000 1.075 43 S CB -0.212 62.591 63.200 -0.663 0.000 0.849 43 S HN 0.945 nan 8.310 nan 0.000 0.494 44 G N 3.119 111.752 108.800 -0.277 0.000 2.195 44 G HA2 0.033 3.992 3.960 -0.003 0.000 0.246 44 G HA3 0.033 3.992 3.960 -0.003 0.000 0.246 44 G C 1.257 175.894 174.900 -0.438 0.000 0.984 44 G CA 0.330 45.319 45.100 -0.185 0.000 0.633 44 G HN 2.120 nan 8.290 nan 0.000 0.525 45 G N -0.129 108.179 108.800 -0.820 0.000 2.615 45 G HA2 0.226 4.184 3.960 -0.003 0.000 0.218 45 G HA3 0.226 4.184 3.960 -0.003 0.000 0.218 45 G C -1.574 173.027 174.900 -0.499 0.000 1.339 45 G CA 0.417 44.858 45.100 -1.098 0.000 0.884 45 G HN 1.191 nan 8.290 nan 0.000 0.559 46 P HA 0.365 nan 4.420 nan 0.000 0.268 46 P C -0.933 176.124 177.300 -0.406 0.000 1.208 46 P CA 0.288 63.190 63.100 -0.331 0.000 0.777 46 P CB 0.198 31.811 31.700 -0.145 0.000 0.875 47 Y N -0.618 119.657 120.300 -0.040 0.000 2.387 47 Y HA 0.336 4.884 4.550 -0.003 0.000 0.330 47 Y C 1.214 177.097 175.900 -0.029 0.000 1.133 47 Y CA -0.191 57.888 58.100 -0.035 0.000 1.152 47 Y CB 1.112 39.549 38.460 -0.038 0.000 1.215 47 Y HN 0.173 nan 8.280 nan 0.000 0.466 48 T N 1.811 116.441 114.554 0.127 0.000 2.795 48 T HA 0.229 4.577 4.350 -0.003 0.000 0.282 48 T C -0.171 174.563 174.700 0.057 0.000 0.980 48 T CA -0.766 61.374 62.100 0.067 0.000 1.012 48 T CB 0.594 69.488 68.868 0.043 0.000 0.936 48 T HN 0.527 nan 8.240 nan 0.000 0.457 49 T N 3.566 118.136 114.554 0.028 0.000 2.799 49 T HA 0.185 4.533 4.350 -0.003 0.000 0.296 49 T C 1.706 176.401 174.700 -0.009 0.000 0.947 49 T CA -0.226 61.871 62.100 -0.004 0.000 1.141 49 T CB -0.114 68.746 68.868 -0.014 0.000 0.891 49 T HN 0.638 nan 8.240 nan 0.000 0.533 50 I N 0.764 121.315 120.570 -0.031 0.000 3.708 50 I HA 0.660 4.829 4.170 -0.003 0.000 0.302 50 I C 0.672 176.753 176.117 -0.060 0.000 1.255 50 I CA -0.327 60.961 61.300 -0.019 0.000 1.362 50 I CB 0.332 38.348 38.000 0.027 0.000 1.100 50 I HN 0.514 nan 8.210 nan 0.000 0.434 51 A N 0.989 123.710 122.820 -0.164 0.000 2.589 51 A HA 0.729 5.047 4.320 -0.003 0.000 0.296 51 A C -0.349 177.148 177.584 -0.145 0.000 1.062 51 A CA 0.005 51.935 52.037 -0.178 0.000 0.686 51 A CB 1.048 19.774 19.000 -0.456 0.000 1.282 51 A HN 0.327 nan 8.150 nan 0.000 0.404 52 T N -1.429 113.092 114.554 -0.054 0.000 2.865 52 T HA 0.615 4.963 4.350 -0.003 0.000 0.294 52 T C 0.120 174.833 174.700 0.022 0.000 1.119 52 T CA -0.302 61.786 62.100 -0.020 0.000 1.007 52 T CB 1.390 70.251 68.868 -0.012 0.000 1.225 52 T HN 1.586 nan 8.240 nan 0.000 0.515 53 N N -0.275 118.440 118.700 0.026 0.000 2.721 53 N HA -0.140 4.599 4.740 -0.003 0.000 0.249 53 N C -0.786 174.777 175.510 0.087 0.000 1.072 53 N CA 0.351 53.425 53.050 0.041 0.000 0.710 53 N CB -1.599 36.905 38.487 0.029 0.000 0.993 53 N HN 0.741 nan 8.380 nan 0.000 0.547 54 I N 0.169 120.826 120.570 0.145 0.000 2.352 54 I HA 0.094 4.263 4.170 -0.003 0.000 0.290 54 I C 1.764 178.063 176.117 0.303 0.000 1.036 54 I CA 0.226 61.675 61.300 0.249 0.000 1.336 54 I CB 1.133 39.349 38.000 0.360 0.000 1.407 54 I HN 0.286 nan 8.210 nan 0.000 0.497 55 T N -0.138 114.553 114.554 0.229 0.000 3.001 55 T HA 0.204 4.553 4.350 -0.003 0.000 0.251 55 T C 0.662 175.500 174.700 0.229 0.000 1.040 55 T CA -0.140 62.087 62.100 0.212 0.000 0.985 55 T CB 0.214 69.143 68.868 0.102 0.000 1.011 55 T HN 0.401 nan 8.240 nan 0.000 0.509 56 S N 2.259 118.052 115.700 0.156 0.000 2.537 56 S HA 0.483 4.952 4.470 -0.003 0.000 0.301 56 S C 0.569 175.047 174.600 -0.205 0.000 1.092 56 S CA -0.674 57.525 58.200 -0.003 0.000 1.048 56 S CB 1.583 64.758 63.200 -0.041 0.000 1.053 56 S HN 0.541 nan 8.310 nan 0.000 0.501 57 T N 0.638 114.874 114.554 -0.530 0.000 3.820 57 T HA 0.268 4.617 4.350 -0.003 0.000 0.224 57 T C -0.084 173.668 174.700 -1.581 0.000 0.869 57 T CA -0.391 60.845 62.100 -1.440 0.000 0.932 57 T CB -0.968 67.140 68.868 -1.267 0.000 1.259 57 T HN 0.430 nan 8.240 nan 0.000 0.676 58 N N 0.739 118.832 118.700 -1.011 0.000 2.396 58 N HA 0.436 5.174 4.740 -0.003 0.000 0.275 58 N C -2.125 173.403 175.510 0.030 0.000 1.218 58 N CA -0.567 52.207 53.050 -0.460 0.000 0.812 58 N CB 2.558 40.895 38.487 -0.249 0.000 1.592 58 N HN 0.405 nan 8.380 nan 0.000 0.480 59 Y N 0.222 120.558 120.300 0.060 0.000 2.482 59 Y HA 0.263 4.812 4.550 -0.002 0.000 0.334 59 Y C -0.889 175.023 175.900 0.021 0.000 1.091 59 Y CA -0.662 57.506 58.100 0.113 0.000 1.027 59 Y CB 1.374 39.981 38.460 0.244 0.000 1.306 59 Y HN 0.483 nan 8.280 nan 0.000 0.446 60 T N 2.019 116.106 114.554 -0.778 0.000 2.753 60 T HA 0.276 4.624 4.350 -0.003 0.000 0.297 60 T C -0.870 173.327 174.700 -0.839 0.000 0.981 60 T CA -0.681 61.063 62.100 -0.593 0.000 0.956 60 T CB 0.659 69.310 68.868 -0.362 0.000 0.936 60 T HN 0.580 nan 8.240 nan 0.000 0.463 61 D N 3.681 123.840 120.400 -0.401 0.000 2.411 61 D HA 0.180 4.818 4.640 -0.003 0.000 0.225 61 D C 1.373 177.623 176.300 -0.084 0.000 1.156 61 D CA -0.445 53.498 54.000 -0.096 0.000 0.874 61 D CB 1.120 42.013 40.800 0.155 0.000 1.034 61 D HN 0.706 nan 8.370 nan 0.000 0.502 62 T N -0.092 114.414 114.554 -0.079 0.000 3.144 62 T HA 0.197 4.546 4.350 -0.003 0.000 0.249 62 T C 1.407 176.092 174.700 -0.024 0.000 1.089 62 T CA -0.073 61.995 62.100 -0.052 0.000 0.989 62 T CB 0.248 69.084 68.868 -0.053 0.000 0.992 62 T HN 0.264 nan 8.240 nan 0.000 0.540 63 G N 1.579 110.366 108.800 -0.021 0.000 3.371 63 G HA2 0.419 4.378 3.960 -0.003 0.000 0.248 63 G HA3 0.419 4.378 3.960 -0.003 0.000 0.248 63 G C 0.319 175.171 174.900 -0.081 0.000 1.161 63 G CA -0.144 44.941 45.100 -0.026 0.000 0.796 63 G HN 0.641 nan 8.290 nan 0.000 0.539 64 V N -1.392 118.459 119.914 -0.105 0.000 2.607 64 V HA 0.793 4.912 4.120 -0.003 0.000 0.289 64 V C 0.505 176.649 176.094 0.084 0.000 1.053 64 V CA -1.415 60.797 62.300 -0.147 0.000 0.996 64 V CB 0.916 32.667 31.823 -0.121 0.000 0.995 64 V HN 0.276 nan 8.190 nan 0.000 0.476 65 A N 3.554 126.524 122.820 0.250 0.000 2.440 65 A HA 0.518 4.836 4.320 -0.003 0.000 0.251 65 A C 0.766 178.450 177.584 0.166 0.000 1.089 65 A CA -0.098 52.052 52.037 0.188 0.000 0.779 65 A CB -0.362 18.749 19.000 0.184 0.000 1.022 65 A HN 1.031 nan 8.150 nan 0.000 0.492 66 T N 1.571 116.186 114.554 0.102 0.000 2.940 66 T HA 0.409 4.758 4.350 -0.003 0.000 0.309 66 T C 1.535 176.284 174.700 0.082 0.000 1.056 66 T CA 1.292 63.445 62.100 0.089 0.000 1.137 66 T CB 0.592 69.508 68.868 0.079 0.000 0.976 66 T HN 2.023 nan 8.240 nan 0.000 0.547 67 G N 2.643 111.493 108.800 0.084 0.000 2.184 67 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.264 67 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.264 67 G C 0.291 175.200 174.900 0.016 0.000 0.975 67 G CA 0.302 45.450 45.100 0.079 0.000 0.642 67 G HN 0.855 nan 8.290 nan 0.000 0.536 68 T N 0.544 115.090 114.554 -0.013 0.000 2.824 68 T HA 0.514 4.862 4.350 -0.003 0.000 0.280 68 T C 0.155 174.683 174.700 -0.287 0.000 0.995 68 T CA -0.383 61.620 62.100 -0.162 0.000 1.009 68 T CB 1.903 70.644 68.868 -0.211 0.000 0.955 68 T HN 0.386 nan 8.240 nan 0.000 0.452 69 K N 2.843 123.028 120.400 -0.359 0.000 2.234 69 K HA 0.376 4.694 4.320 -0.003 0.000 0.282 69 K C -1.304 174.922 176.600 -0.623 0.000 1.039 69 K CA -0.309 55.758 56.287 -0.365 0.000 0.928 69 K CB 0.426 32.764 32.500 -0.270 0.000 1.039 69 K HN 0.542 nan 8.250 nan 0.000 0.470 70 Y N 2.245 122.358 120.300 -0.311 0.000 2.598 70 Y HA 0.377 4.925 4.550 -0.003 0.000 0.340 70 Y C -0.972 174.576 175.900 -0.587 0.000 1.038 70 Y CA -0.751 57.147 58.100 -0.337 0.000 1.100 70 Y CB 1.517 39.773 38.460 -0.340 0.000 1.281 70 Y HN 0.406 nan 8.280 nan 0.000 0.488 71 Y N 0.383 120.654 120.300 -0.049 0.000 2.391 71 Y HA 0.545 5.094 4.550 -0.001 0.000 0.341 71 Y C -1.275 174.594 175.900 -0.051 0.000 0.965 71 Y CA -1.268 56.853 58.100 0.036 0.000 1.067 71 Y CB 1.370 39.889 38.460 0.099 0.000 1.199 71 Y HN 0.440 nan 8.280 nan 0.000 0.450 72 Y N 1.553 121.997 120.300 0.239 0.000 2.524 72 Y HA 0.739 5.287 4.550 -0.002 0.000 0.344 72 Y C -0.263 175.589 175.900 -0.080 0.000 1.012 72 Y CA -1.283 56.868 58.100 0.085 0.000 1.068 72 Y CB 2.156 40.633 38.460 0.028 0.000 1.249 72 Y HN 0.399 nan 8.280 nan 0.000 0.468 73 V N -0.803 119.033 119.914 -0.130 0.000 3.078 73 V HA 0.894 5.013 4.120 -0.003 0.000 0.311 73 V C -1.556 174.356 176.094 -0.304 0.000 1.138 73 V CA -1.025 61.092 62.300 -0.305 0.000 1.007 73 V CB 1.664 33.109 31.823 -0.630 0.000 1.045 73 V HN 0.465 nan 8.190 nan 0.000 0.432 74 V N 2.447 122.147 119.914 -0.357 0.000 2.588 74 V HA 0.777 4.896 4.120 -0.003 0.000 0.304 74 V C 0.286 176.213 176.094 -0.279 0.000 1.042 74 V CA 0.203 62.227 62.300 -0.459 0.000 0.877 74 V CB 1.780 33.019 31.823 -0.974 0.000 0.996 74 V HN 1.322 nan 8.190 nan 0.000 0.425 75 S N 3.428 119.022 115.700 -0.176 0.000 2.718 75 S HA 0.945 5.414 4.470 -0.003 0.000 0.300 75 S C -0.208 174.431 174.600 0.065 0.000 1.117 75 S CA -0.349 57.821 58.200 -0.050 0.000 1.002 75 S CB 2.118 65.282 63.200 -0.060 0.000 1.092 75 S HN 1.286 nan 8.310 nan 0.000 0.542 76 A N 0.677 123.547 122.820 0.083 0.000 2.320 76 A HA 0.769 5.087 4.320 -0.003 0.000 0.334 76 A C -0.795 176.748 177.584 -0.068 0.000 1.147 76 A CA -0.858 51.175 52.037 -0.006 0.000 0.820 76 A CB 1.089 20.110 19.000 0.035 0.000 1.218 76 A HN 0.910 nan 8.150 nan 0.000 0.482 77 V N 1.425 121.248 119.914 -0.152 0.000 2.409 77 V HA 0.568 4.686 4.120 -0.003 0.000 0.291 77 V C -0.148 175.882 176.094 -0.108 0.000 1.020 77 V CA -0.309 61.930 62.300 -0.102 0.000 0.848 77 V CB 1.430 33.199 31.823 -0.090 0.000 0.990 77 V HN 0.810 nan 8.190 nan 0.000 0.430 78 S N 3.928 119.591 115.700 -0.061 0.000 2.756 78 S HA 0.363 4.832 4.470 -0.003 0.000 0.303 78 S C 0.374 174.955 174.600 -0.032 0.000 1.135 78 S CA -0.571 57.600 58.200 -0.048 0.000 1.066 78 S CB 0.749 63.933 63.200 -0.028 0.000 1.008 78 S HN 0.894 nan 8.310 nan 0.000 0.482 79 N N 2.122 120.803 118.700 -0.033 0.000 2.716 79 N HA -0.243 4.496 4.740 -0.003 0.000 0.250 79 N C 0.948 176.446 175.510 -0.020 0.000 1.033 79 N CA 1.809 54.845 53.050 -0.023 0.000 0.727 79 N CB -1.242 37.236 38.487 -0.016 0.000 0.950 79 N HN 1.295 nan 8.380 nan 0.000 0.541 80 G N -3.276 105.508 108.800 -0.026 0.000 2.241 80 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.244 80 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.244 80 G C -0.046 174.843 174.900 -0.019 0.000 0.998 80 G CA 0.243 45.331 45.100 -0.021 0.000 0.621 80 G HN 0.741 nan 8.290 nan 0.000 0.519 81 V N 1.216 121.119 119.914 -0.018 0.000 2.459 81 V HA 0.572 4.690 4.120 -0.003 0.000 0.295 81 V C 0.354 176.440 176.094 -0.013 0.000 1.029 81 V CA -0.711 61.582 62.300 -0.011 0.000 0.874 81 V CB 1.830 33.651 31.823 -0.004 0.000 0.985 81 V HN 0.404 nan 8.190 nan 0.000 0.438 82 E N 2.675 122.869 120.200 -0.010 0.000 2.289 82 E HA 0.321 4.669 4.350 -0.003 0.000 0.278 82 E C 0.396 177.001 176.600 0.008 0.000 1.032 82 E CA -0.402 55.991 56.400 -0.011 0.000 0.854 82 E CB 1.106 30.797 29.700 -0.016 0.000 1.046 82 E HN 0.900 nan 8.360 nan 0.000 0.409 83 T N 1.430 115.999 114.554 0.025 0.000 2.698 83 T HA 0.175 4.523 4.350 -0.003 0.000 0.295 83 T C 0.809 175.534 174.700 0.042 0.000 1.007 83 T CA -0.694 61.446 62.100 0.067 0.000 0.980 83 T CB 0.357 69.305 68.868 0.133 0.000 1.036 83 T HN 0.399 nan 8.240 nan 0.000 0.526 84 L N 1.371 122.631 121.223 0.061 0.000 2.492 84 L HA 0.147 4.485 4.340 -0.003 0.000 0.280 84 L C 1.116 177.922 176.870 -0.107 0.000 1.240 84 L CA -0.275 54.527 54.840 -0.063 0.000 0.831 84 L CB -0.194 41.751 42.059 -0.191 0.000 1.100 84 L HN 0.761 nan 8.230 nan 0.000 0.505 85 N N 0.312 118.894 118.700 -0.196 0.000 2.492 85 N HA 0.063 4.801 4.740 -0.003 0.000 0.260 85 N C 0.039 175.365 175.510 -0.307 0.000 1.215 85 N CA -0.328 52.579 53.050 -0.239 0.000 0.923 85 N CB 0.588 38.891 38.487 -0.307 0.000 1.092 85 N HN 0.697 nan 8.380 nan 0.000 0.448 86 S N 1.555 117.147 115.700 -0.179 0.000 2.586 86 S HA 0.080 4.548 4.470 -0.003 0.000 0.256 86 S C 0.542 175.044 174.600 -0.163 0.000 1.392 86 S CA -0.828 57.322 58.200 -0.084 0.000 0.983 86 S CB 0.319 63.485 63.200 -0.056 0.000 0.897 86 S HN 0.651 nan 8.310 nan 0.000 0.566 87 A N 0.449 123.238 122.820 -0.052 0.000 2.520 87 A HA 0.210 4.528 4.320 -0.003 0.000 0.235 87 A C 0.522 178.097 177.584 -0.014 0.000 1.065 87 A CA -0.110 51.913 52.037 -0.023 0.000 0.764 87 A CB -0.451 18.580 19.000 0.051 0.000 1.002 87 A HN 0.916 nan 8.150 nan 0.000 0.502 88 E N 0.354 120.568 120.200 0.023 0.000 2.392 88 E HA 0.405 4.753 4.350 -0.003 0.000 0.264 88 E C -0.079 176.598 176.600 0.127 0.000 1.024 88 E CA 0.138 56.594 56.400 0.093 0.000 0.903 88 E CB 0.502 30.311 29.700 0.180 0.000 0.963 88 E HN 0.766 nan 8.360 nan 0.000 0.432 89 A N 5.373 128.293 122.820 0.167 0.000 2.318 89 A HA 0.430 4.748 4.320 -0.003 0.000 0.317 89 A C -0.506 177.203 177.584 0.207 0.000 1.159 89 A CA -0.686 51.451 52.037 0.168 0.000 0.799 89 A CB 0.568 19.654 19.000 0.143 0.000 1.194 89 A HN 0.651 nan 8.150 nan 0.000 0.479 90 I N 2.840 123.489 120.570 0.131 0.000 2.371 90 I HA 0.099 4.268 4.170 -0.003 0.000 0.290 90 I C 0.143 176.266 176.117 0.009 0.000 1.028 90 I CA -0.617 60.678 61.300 -0.008 0.000 1.345 90 I CB 1.087 39.083 38.000 -0.007 0.000 1.407 90 I HN 0.607 nan 8.210 nan 0.000 0.501 91 L N 8.079 129.300 121.223 -0.003 0.000 2.540 91 L HA 0.020 4.359 4.340 -0.003 0.000 0.276 91 L C -0.085 176.762 176.870 -0.039 0.000 1.212 91 L CA 1.075 55.947 54.840 0.053 0.000 0.893 91 L CB -0.127 42.001 42.059 0.114 0.000 1.138 91 L HN 0.562 nan 8.230 nan 0.000 0.491 92 Q N 3.299 123.078 119.800 -0.035 0.000 2.605 92 Q HA 0.336 4.674 4.340 -0.003 0.000 0.296 92 Q C -1.200 174.757 176.000 -0.072 0.000 1.056 92 Q CA -0.716 55.069 55.803 -0.030 0.000 0.778 92 Q CB 1.188 29.950 28.738 0.040 0.000 1.497 92 Q HN 0.490 nan 8.270 nan 0.000 0.443 93 Y N 1.045 121.359 120.300 0.023 0.000 2.299 93 Y HA 0.223 4.772 4.550 -0.002 0.000 0.335 93 Y C -1.652 174.258 175.900 0.017 0.000 1.287 93 Y CA -1.323 56.789 58.100 0.020 0.000 1.424 93 Y CB -0.131 38.338 38.460 0.016 0.000 1.326 93 Y HN 0.320 nan 8.280 nan 0.000 0.567 94 P HA 0.055 nan 4.420 nan 0.000 0.272 94 P C -1.079 176.277 177.300 0.093 0.000 1.230 94 P CA -0.343 62.822 63.100 0.108 0.000 0.788 94 P CB 0.615 32.365 31.700 0.084 0.000 0.949 95 K N 1.079 121.520 120.400 0.067 0.000 2.355 95 K HA 0.240 4.558 4.320 -0.003 0.000 0.270 95 K C 0.198 176.825 176.600 0.045 0.000 1.003 95 K CA -0.232 56.087 56.287 0.055 0.000 0.957 95 K CB 0.017 32.550 32.500 0.055 0.000 0.939 95 K HN 0.377 nan 8.250 nan 0.000 0.482 96 L N 1.932 123.172 121.223 0.028 0.000 2.375 96 L HA 0.321 4.659 4.340 -0.003 0.000 0.268 96 L C 0.081 176.975 176.870 0.039 0.000 1.058 96 L CA -0.537 54.316 54.840 0.020 0.000 0.803 96 L CB 1.394 43.448 42.059 -0.009 0.000 1.212 96 L HN 0.710 nan 8.230 nan 0.000 0.451 97 E N -0.068 120.174 120.200 0.071 0.000 2.238 97 E HA 0.356 4.705 4.350 -0.003 0.000 0.267 97 E C -0.723 175.982 176.600 0.176 0.000 0.887 97 E CA -0.800 55.718 56.400 0.197 0.000 0.769 97 E CB 1.035 30.832 29.700 0.162 0.000 1.187 97 E HN 0.515 nan 8.360 nan 0.000 0.416 98 H N 0.000 119.071 119.070 0.002 0.000 2.539 98 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 98 H CA 0.000 56.049 56.048 0.001 0.000 1.023 98 H CB 0.000 29.763 29.762 0.002 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496