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_A 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 0.000 174.623 174.600 0.039 0.000 1.055 3 S CA 0.000 58.218 58.200 0.029 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 A N 4.485 127.339 122.820 0.056 0.000 2.540 4 A HA 0.555 4.874 4.320 -0.001 0.000 0.239 4 A C -1.574 176.060 177.584 0.084 0.000 1.061 4 A CA -0.287 51.798 52.037 0.080 0.000 0.758 4 A CB -0.826 18.250 19.000 0.127 0.000 0.991 4 A HN 0.538 nan 8.150 nan 0.000 0.502 5 P HA 0.330 nan 4.420 nan 0.000 0.268 5 P C 0.056 177.422 177.300 0.111 0.000 1.208 5 P CA 0.107 63.250 63.100 0.072 0.000 0.777 5 P CB 0.428 32.162 31.700 0.057 0.000 0.875 6 A N 2.027 124.872 122.820 0.041 0.000 2.425 6 A HA 0.503 4.822 4.320 -0.001 0.000 0.242 6 A C -0.028 177.580 177.584 0.041 0.000 1.077 6 A CA -0.154 51.850 52.037 -0.055 0.000 0.781 6 A CB -0.616 18.331 19.000 -0.089 0.000 1.020 6 A HN 0.536 nan 8.150 nan 0.000 0.494 7 F N -0.675 119.304 119.950 0.048 0.000 2.588 7 F HA 0.754 5.281 4.527 -0.001 0.000 0.314 7 F C -2.979 172.867 175.800 0.076 0.000 1.069 7 F CA -3.434 54.597 58.000 0.051 0.000 0.931 7 F CB 0.539 39.549 39.000 0.016 0.000 1.260 7 F HN 0.252 nan 8.300 nan 0.000 0.465 8 P HA 0.272 nan 4.420 nan 0.000 0.267 8 P C -0.474 176.945 177.300 0.198 0.000 1.200 8 P CA 0.041 63.254 63.100 0.187 0.000 0.772 8 P CB 0.965 32.672 31.700 0.012 0.000 0.855 9 T N -2.890 111.749 114.554 0.141 0.000 2.812 9 T HA 0.592 4.942 4.350 -0.001 0.000 0.294 9 T C 0.613 175.392 174.700 0.131 0.000 1.159 9 T CA -0.288 61.892 62.100 0.135 0.000 1.008 9 T CB 1.197 70.105 68.868 0.067 0.000 1.289 9 T HN 0.650 nan 8.240 nan 0.000 0.514 10 G N 0.147 109.012 108.800 0.109 0.000 2.225 10 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.267 10 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.267 10 G C -0.067 174.905 174.900 0.121 0.000 1.024 10 G CA 0.233 45.392 45.100 0.098 0.000 0.784 10 G HN 1.111 nan 8.290 nan 0.000 0.507 11 L N 1.756 123.058 121.223 0.132 0.000 2.499 11 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 11 L C 0.705 177.639 176.870 0.107 0.000 1.195 11 L CA 0.526 55.454 54.840 0.147 0.000 0.882 11 L CB 0.963 43.074 42.059 0.087 0.000 1.133 11 L HN 0.820 nan 8.230 nan 0.000 0.483 12 S N 3.943 119.702 115.700 0.098 0.000 2.538 12 S HA 0.908 5.378 4.470 -0.001 0.000 0.288 12 S C -0.757 173.854 174.600 0.018 0.000 1.108 12 S CA -0.321 57.913 58.200 0.056 0.000 0.971 12 S CB 1.728 64.951 63.200 0.039 0.000 1.041 12 S HN 1.063 nan 8.310 nan 0.000 0.483 13 A N 2.886 125.703 122.820 -0.005 0.000 2.323 13 A HA 0.718 5.037 4.320 -0.001 0.000 0.305 13 A C -0.879 176.674 177.584 -0.051 0.000 1.275 13 A CA -0.682 51.301 52.037 -0.090 0.000 0.804 13 A CB 0.712 19.641 19.000 -0.120 0.000 1.152 13 A HN 0.988 nan 8.150 nan 0.000 0.487 14 V N 4.176 124.049 119.914 -0.067 0.000 2.487 14 V HA 0.349 4.468 4.120 -0.001 0.000 0.298 14 V C 0.186 176.236 176.094 -0.073 0.000 1.028 14 V CA -0.513 61.760 62.300 -0.046 0.000 0.860 14 V CB 1.551 33.362 31.823 -0.020 0.000 0.991 14 V HN 0.848 nan 8.190 nan 0.000 0.427 15 L N 3.814 124.975 121.223 -0.104 0.000 2.467 15 L HA 0.239 4.578 4.340 -0.001 0.000 0.270 15 L C 0.614 177.461 176.870 -0.038 0.000 1.205 15 L CA -0.333 54.425 54.840 -0.136 0.000 0.828 15 L CB 0.453 42.285 42.059 -0.379 0.000 1.101 15 L HN 0.837 nan 8.230 nan 0.000 0.479 16 D N -0.358 120.027 120.400 -0.024 0.000 2.384 16 D HA -0.002 4.638 4.640 -0.001 0.000 0.244 16 D C 1.007 177.374 176.300 0.112 0.000 1.251 16 D CA -0.100 53.916 54.000 0.028 0.000 0.961 16 D CB 0.499 41.304 40.800 0.009 0.000 1.116 16 D HN 0.520 nan 8.370 nan 0.000 0.484 17 S N -1.114 114.652 115.700 0.110 0.000 2.481 17 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 17 S C 1.550 176.251 174.600 0.169 0.000 0.996 17 S CA 0.659 58.948 58.200 0.148 0.000 0.942 17 S CB -0.811 62.433 63.200 0.075 0.000 0.768 17 S HN 0.565 nan 8.310 nan 0.000 0.520 18 S N 0.220 116.000 115.700 0.133 0.000 2.575 18 S HA 0.458 4.927 4.470 -0.001 0.000 0.215 18 S C 1.521 176.230 174.600 0.182 0.000 0.966 18 S CA 0.270 58.549 58.200 0.132 0.000 0.911 18 S CB -0.606 62.637 63.200 0.070 0.000 0.780 18 S HN 1.365 nan 8.310 nan 0.000 0.514 19 G N 1.759 110.688 108.800 0.215 0.000 2.168 19 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.257 19 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.257 19 G C 0.661 175.570 174.900 0.015 0.000 0.997 19 G CA 0.476 45.621 45.100 0.076 0.000 0.708 19 G HN 0.590 nan 8.290 nan 0.000 0.520 20 N N 0.050 118.762 118.700 0.020 0.000 2.387 20 N HA 0.117 4.857 4.740 -0.001 0.000 0.176 20 N C 1.237 176.736 175.510 -0.019 0.000 1.022 20 N CA 1.921 54.976 53.050 0.009 0.000 0.883 20 N CB 0.302 38.797 38.487 0.013 0.000 1.019 20 N HN 0.783 nan 8.380 nan 0.000 0.435 21 T N -2.403 112.128 114.554 -0.038 0.000 2.907 21 T HA 0.800 5.150 4.350 -0.001 0.000 0.292 21 T C -0.905 173.747 174.700 -0.081 0.000 1.043 21 T CA -0.985 61.077 62.100 -0.063 0.000 1.003 21 T CB 1.963 70.787 68.868 -0.075 0.000 1.084 21 T HN 0.139 nan 8.240 nan 0.000 0.483 22 A N 2.613 125.377 122.820 -0.094 0.000 2.271 22 A HA 0.647 4.966 4.320 -0.001 0.000 0.317 22 A C -0.146 177.340 177.584 -0.163 0.000 1.245 22 A CA -0.933 51.030 52.037 -0.123 0.000 0.857 22 A CB 0.240 19.177 19.000 -0.105 0.000 1.175 22 A HN 0.800 nan 8.150 nan 0.000 0.512 23 N N 2.703 121.318 118.700 -0.141 0.000 2.469 23 N HA 0.403 5.143 4.740 -0.001 0.000 0.253 23 N C -1.389 174.055 175.510 -0.110 0.000 0.970 23 N CA -0.280 52.697 53.050 -0.122 0.000 0.940 23 N CB 1.660 40.091 38.487 -0.094 0.000 1.128 23 N HN 0.425 nan 8.380 nan 0.000 0.503 24 L N 1.120 122.299 121.223 -0.074 0.000 2.325 24 L HA 0.477 4.817 4.340 -0.001 0.000 0.279 24 L C 0.807 177.707 176.870 0.051 0.000 1.054 24 L CA -0.059 54.795 54.840 0.023 0.000 0.804 24 L CB 1.729 43.871 42.059 0.137 0.000 1.200 24 L HN 0.344 nan 8.230 nan 0.000 0.436 25 T N 2.097 116.689 114.554 0.063 0.000 2.909 25 T HA 0.744 5.094 4.350 -0.001 0.000 0.299 25 T C -1.812 172.951 174.700 0.105 0.000 1.073 25 T CA -0.376 61.659 62.100 -0.108 0.000 0.999 25 T CB 0.742 69.531 68.868 -0.132 0.000 1.098 25 T HN 0.551 nan 8.240 nan 0.000 0.477 26 W N 2.500 123.722 121.300 -0.129 0.000 3.075 26 W HA 0.665 5.325 4.660 -0.001 0.000 0.334 26 W C -1.112 175.326 176.519 -0.133 0.000 1.243 26 W CA -1.007 56.262 57.345 -0.127 0.000 1.170 26 W CB 0.350 29.715 29.460 -0.159 0.000 1.452 26 W HN 0.356 nan 8.180 nan 0.000 0.572 27 N N 1.669 120.450 118.700 0.135 0.000 2.497 27 N HA 0.380 5.120 4.740 -0.001 0.000 0.268 27 N C 0.118 175.717 175.510 0.149 0.000 1.171 27 N CA 0.098 53.185 53.050 0.062 0.000 0.948 27 N CB 1.303 39.829 38.487 0.065 0.000 1.069 27 N HN 0.742 nan 8.380 nan 0.000 0.460 28 A N 1.451 124.310 122.820 0.065 0.000 2.531 28 A HA 0.392 4.712 4.320 -0.001 0.000 0.236 28 A C 0.347 178.062 177.584 0.218 0.000 1.062 28 A CA -0.268 51.880 52.037 0.186 0.000 0.760 28 A CB -0.025 19.052 19.000 0.128 0.000 0.995 28 A HN 0.709 nan 8.150 nan 0.000 0.501 29 A N 4.622 127.654 122.820 0.354 0.000 2.260 29 A HA 0.626 4.945 4.320 -0.001 0.000 0.312 29 A C -2.399 175.259 177.584 0.122 0.000 1.321 29 A CA -1.642 50.514 52.037 0.198 0.000 0.928 29 A CB -0.245 18.898 19.000 0.238 0.000 1.158 29 A HN 0.640 nan 8.150 nan 0.000 0.542 30 P HA 0.233 nan 4.420 nan 0.000 0.264 30 P C 1.194 178.507 177.300 0.021 0.000 1.183 30 P CA 1.942 65.060 63.100 0.030 0.000 0.763 30 P CB 0.697 32.400 31.700 0.006 0.000 0.807 31 G N 1.554 110.361 108.800 0.012 0.000 2.234 31 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.235 31 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.235 31 G C 0.451 175.335 174.900 -0.027 0.000 0.997 31 G CA -0.022 45.076 45.100 -0.003 0.000 0.623 31 G HN 0.859 nan 8.290 nan 0.000 0.514 32 A N 0.057 122.854 122.820 -0.038 0.000 2.462 32 A HA 0.656 4.975 4.320 -0.001 0.000 0.243 32 A C 0.912 178.413 177.584 -0.138 0.000 1.076 32 A CA 1.103 53.053 52.037 -0.145 0.000 0.773 32 A CB 0.152 18.980 19.000 -0.286 0.000 1.010 32 A HN 0.522 nan 8.150 nan 0.000 0.493 33 N N -0.433 118.164 118.700 -0.172 0.000 2.414 33 N HA 0.129 4.869 4.740 -0.001 0.000 0.177 33 N C 0.122 175.532 175.510 -0.167 0.000 1.062 33 N CA 0.750 53.724 53.050 -0.127 0.000 0.890 33 N CB 0.335 38.774 38.487 -0.081 0.000 1.070 33 N HN 0.792 nan 8.380 nan 0.000 0.454 34 S N -1.285 114.226 115.700 -0.315 0.000 2.661 34 S HA 0.500 4.970 4.470 -0.001 0.000 0.268 34 S C -1.986 172.265 174.600 -0.583 0.000 1.162 34 S CA -0.960 57.058 58.200 -0.304 0.000 0.817 34 S CB 1.204 64.345 63.200 -0.099 0.000 1.141 34 S HN 0.044 nan 8.310 nan 0.000 0.477 35 Y N 0.054 120.396 120.300 0.071 0.000 2.545 35 Y HA 0.635 5.185 4.550 -0.001 0.000 0.348 35 Y C -0.458 175.396 175.900 -0.077 0.000 1.002 35 Y CA -0.942 57.165 58.100 0.011 0.000 1.039 35 Y CB 1.801 40.329 38.460 0.113 0.000 1.271 35 Y HN 0.643 nan 8.280 nan 0.000 0.467 36 N N 1.055 119.757 118.700 0.002 0.000 2.392 36 N HA 0.489 5.228 4.740 -0.001 0.000 0.283 36 N C -1.328 174.066 175.510 -0.194 0.000 1.003 36 N CA -0.514 52.479 53.050 -0.095 0.000 0.892 36 N CB 2.202 40.642 38.487 -0.079 0.000 1.193 36 N HN 0.291 nan 8.380 nan 0.000 0.487 37 V N 2.674 122.447 119.914 -0.234 0.000 2.427 37 V HA 0.432 4.551 4.120 -0.001 0.000 0.286 37 V C 0.150 176.181 176.094 -0.105 0.000 1.034 37 V CA -0.446 61.708 62.300 -0.243 0.000 0.893 37 V CB 0.970 32.593 31.823 -0.333 0.000 0.982 37 V HN 0.503 nan 8.190 nan 0.000 0.452 38 K N 4.421 124.794 120.400 -0.044 0.000 2.477 38 K HA 0.800 5.120 4.320 -0.001 0.000 0.255 38 K C -0.869 175.773 176.600 0.070 0.000 0.952 38 K CA -0.992 55.297 56.287 0.004 0.000 0.826 38 K CB 3.188 35.659 32.500 -0.049 0.000 1.331 38 K HN 0.567 nan 8.250 nan 0.000 0.437 39 R N 0.591 121.145 120.500 0.089 0.000 2.668 39 R HA 0.452 4.792 4.340 -0.001 0.000 0.272 39 R C -1.700 174.674 176.300 0.123 0.000 1.019 39 R CA -0.450 55.622 56.100 -0.046 0.000 0.894 39 R CB 2.337 32.493 30.300 -0.240 0.000 1.228 39 R HN 0.657 nan 8.270 nan 0.000 0.460 40 S N -0.230 115.552 115.700 0.138 0.000 2.546 40 S HA 0.247 4.716 4.470 -0.001 0.000 0.274 40 S C 0.407 175.127 174.600 0.201 0.000 1.121 40 S CA -0.356 57.905 58.200 0.101 0.000 0.887 40 S CB 1.730 64.875 63.200 -0.092 0.000 1.094 40 S HN 0.694 nan 8.310 nan 0.000 0.474 41 T N 0.241 114.855 114.554 0.101 0.000 3.129 41 T HA 0.247 4.596 4.350 -0.001 0.000 0.251 41 T C 0.343 175.090 174.700 0.080 0.000 1.117 41 T CA 0.104 62.227 62.100 0.037 0.000 1.034 41 T CB -0.596 68.225 68.868 -0.077 0.000 0.968 41 T HN 0.674 nan 8.240 nan 0.000 0.526 42 K N 0.349 120.711 120.400 -0.063 0.000 2.426 42 K HA 0.643 4.963 4.320 -0.001 0.000 0.251 42 K C -0.617 175.551 176.600 -0.721 0.000 0.941 42 K CA -0.777 55.322 56.287 -0.314 0.000 0.808 42 K CB 2.030 34.396 32.500 -0.222 0.000 1.265 42 K HN -0.115 nan 8.250 nan 0.000 0.432 43 S N 0.998 115.990 115.700 -1.180 0.000 2.537 43 S HA 0.325 4.794 4.470 -0.001 0.000 0.286 43 S C 1.122 175.444 174.600 -0.464 0.000 1.299 43 S CA 1.441 59.020 58.200 -1.034 0.000 1.067 43 S CB -0.579 62.184 63.200 -0.729 0.000 0.864 43 S HN 1.159 nan 8.310 nan 0.000 0.494 44 G N 3.040 111.672 108.800 -0.281 0.000 2.175 44 G HA2 0.036 3.996 3.960 -0.001 0.000 0.244 44 G HA3 0.036 3.996 3.960 -0.001 0.000 0.244 44 G C 1.279 175.925 174.900 -0.423 0.000 0.982 44 G CA 0.339 45.323 45.100 -0.194 0.000 0.641 44 G HN 2.110 nan 8.290 nan 0.000 0.527 45 G N -0.299 108.047 108.800 -0.757 0.000 2.642 45 G HA2 0.124 4.083 3.960 -0.001 0.000 0.231 45 G HA3 0.124 4.083 3.960 -0.001 0.000 0.231 45 G C -1.655 172.967 174.900 -0.463 0.000 1.338 45 G CA 0.243 44.744 45.100 -0.999 0.000 0.883 45 G HN 1.057 nan 8.290 nan 0.000 0.570 46 P HA 0.421 nan 4.420 nan 0.000 0.267 46 P C -0.554 176.511 177.300 -0.393 0.000 1.200 46 P CA 0.146 63.051 63.100 -0.325 0.000 0.772 46 P CB 0.125 31.743 31.700 -0.136 0.000 0.855 47 Y N -0.489 119.792 120.300 -0.032 0.000 2.352 47 Y HA 0.387 4.936 4.550 -0.001 0.000 0.326 47 Y C 1.123 177.010 175.900 -0.023 0.000 1.166 47 Y CA -0.147 57.938 58.100 -0.027 0.000 1.182 47 Y CB 0.731 39.174 38.460 -0.027 0.000 1.216 47 Y HN 0.144 nan 8.280 nan 0.000 0.474 48 T N 1.838 116.472 114.554 0.134 0.000 2.771 48 T HA 0.223 4.572 4.350 -0.001 0.000 0.281 48 T C -0.155 174.583 174.700 0.063 0.000 0.982 48 T CA -0.778 61.365 62.100 0.073 0.000 0.978 48 T CB 0.570 69.468 68.868 0.050 0.000 0.930 48 T HN 0.539 nan 8.240 nan 0.000 0.447 49 T N 3.499 118.075 114.554 0.036 0.000 2.853 49 T HA 0.166 4.515 4.350 -0.001 0.000 0.298 49 T C 1.703 176.408 174.700 0.009 0.000 0.978 49 T CA -0.141 61.964 62.100 0.009 0.000 1.152 49 T CB -0.057 68.806 68.868 -0.008 0.000 0.914 49 T HN 0.653 nan 8.240 nan 0.000 0.539 50 I N 0.579 121.149 120.570 0.001 0.000 3.939 50 I HA 0.664 4.833 4.170 -0.001 0.000 0.313 50 I C 0.626 176.725 176.117 -0.029 0.000 1.274 50 I CA -0.377 60.932 61.300 0.015 0.000 1.301 50 I CB 0.374 38.419 38.000 0.075 0.000 1.105 50 I HN 0.505 nan 8.210 nan 0.000 0.427 51 A N 0.290 123.029 122.820 -0.135 0.000 2.547 51 A HA 0.740 5.060 4.320 -0.001 0.000 0.297 51 A C -0.640 176.845 177.584 -0.165 0.000 1.056 51 A CA -0.320 51.595 52.037 -0.203 0.000 0.688 51 A CB 1.666 20.308 19.000 -0.597 0.000 1.282 51 A HN 0.123 nan 8.150 nan 0.000 0.400 52 T N 0.000 114.501 114.554 -0.089 0.000 2.887 52 T HA 0.537 4.886 4.350 -0.001 0.000 0.292 52 T C 0.232 174.921 174.700 -0.017 0.000 1.087 52 T CA 0.457 62.526 62.100 -0.052 0.000 1.009 52 T CB 1.081 69.930 68.868 -0.032 0.000 1.203 52 T HN 1.831 nan 8.240 nan 0.000 0.518 53 N N 1.096 119.795 118.700 -0.002 0.000 2.735 53 N HA -0.136 4.603 4.740 -0.001 0.000 0.248 53 N C -0.732 174.817 175.510 0.064 0.000 1.083 53 N CA 0.313 53.375 53.050 0.020 0.000 0.703 53 N CB -1.429 37.068 38.487 0.018 0.000 1.005 53 N HN 0.449 nan 8.380 nan 0.000 0.550 54 I N 0.978 121.611 120.570 0.106 0.000 2.352 54 I HA 0.153 4.323 4.170 -0.001 0.000 0.290 54 I C 1.857 178.148 176.117 0.290 0.000 1.036 54 I CA 0.216 61.640 61.300 0.207 0.000 1.336 54 I CB 0.580 38.733 38.000 0.254 0.000 1.407 54 I HN 0.366 nan 8.210 nan 0.000 0.497 55 T N 0.520 115.211 114.554 0.228 0.000 3.054 55 T HA 0.243 4.592 4.350 -0.001 0.000 0.255 55 T C 0.774 175.611 174.700 0.229 0.000 1.035 55 T CA -0.226 61.998 62.100 0.207 0.000 0.941 55 T CB 0.195 69.126 68.868 0.105 0.000 1.026 55 T HN 0.363 nan 8.240 nan 0.000 0.533 56 S N 2.054 117.875 115.700 0.202 0.000 2.722 56 S HA 0.496 4.965 4.470 -0.001 0.000 0.292 56 S C 0.862 175.383 174.600 -0.132 0.000 1.135 56 S CA -0.593 57.635 58.200 0.046 0.000 1.003 56 S CB 1.439 64.619 63.200 -0.034 0.000 1.067 56 S HN 0.544 nan 8.310 nan 0.000 0.546 57 T N 0.021 114.256 114.554 -0.531 0.000 3.284 57 T HA 0.277 4.626 4.350 -0.001 0.000 0.249 57 T C -0.119 173.533 174.700 -1.747 0.000 0.944 57 T CA -0.683 60.542 62.100 -1.459 0.000 0.919 57 T CB -1.206 67.014 68.868 -1.080 0.000 1.089 57 T HN 0.677 nan 8.240 nan 0.000 0.576 58 N N -0.287 117.709 118.700 -1.174 0.000 2.710 58 N HA 0.378 5.118 4.740 -0.001 0.000 0.257 58 N C -2.109 173.365 175.510 -0.060 0.000 1.327 58 N CA -0.774 51.874 53.050 -0.671 0.000 0.861 58 N CB 1.794 40.050 38.487 -0.386 0.000 1.532 58 N HN 0.185 nan 8.380 nan 0.000 0.499 59 Y N -0.113 120.183 120.300 -0.007 0.000 2.521 59 Y HA 0.370 4.919 4.550 -0.001 0.000 0.332 59 Y C -1.490 174.415 175.900 0.008 0.000 1.121 59 Y CA -0.202 57.949 58.100 0.085 0.000 1.037 59 Y CB 2.153 40.760 38.460 0.244 0.000 1.330 59 Y HN 0.615 nan 8.280 nan 0.000 0.452 60 T N 4.765 118.907 114.554 -0.687 0.000 2.743 60 T HA 0.177 4.527 4.350 -0.001 0.000 0.292 60 T C -1.277 173.040 174.700 -0.639 0.000 0.972 60 T CA -0.407 61.392 62.100 -0.502 0.000 0.967 60 T CB 0.437 69.102 68.868 -0.338 0.000 0.926 60 T HN 0.493 nan 8.240 nan 0.000 0.459 61 D N 2.787 123.027 120.400 -0.268 0.000 2.456 61 D HA 0.144 4.784 4.640 -0.001 0.000 0.219 61 D C 1.406 177.660 176.300 -0.077 0.000 1.126 61 D CA -0.443 53.521 54.000 -0.060 0.000 0.890 61 D CB 0.791 41.657 40.800 0.110 0.000 1.025 61 D HN 0.548 nan 8.370 nan 0.000 0.511 62 T N -0.265 114.241 114.554 -0.080 0.000 3.129 62 T HA 0.136 4.486 4.350 -0.001 0.000 0.251 62 T C 1.623 176.303 174.700 -0.034 0.000 1.117 62 T CA 0.199 62.263 62.100 -0.061 0.000 1.034 62 T CB 0.209 69.041 68.868 -0.060 0.000 0.968 62 T HN 0.259 nan 8.240 nan 0.000 0.526 63 G N 1.800 110.583 108.800 -0.027 0.000 2.985 63 G HA2 0.332 4.292 3.960 -0.001 0.000 0.209 63 G HA3 0.332 4.292 3.960 -0.001 0.000 0.209 63 G C 0.542 175.396 174.900 -0.076 0.000 1.165 63 G CA 0.121 45.204 45.100 -0.028 0.000 0.776 63 G HN 0.681 nan 8.290 nan 0.000 0.541 64 V N -1.179 118.657 119.914 -0.130 0.000 2.715 64 V HA 0.666 4.786 4.120 -0.001 0.000 0.299 64 V C 0.630 176.758 176.094 0.057 0.000 1.054 64 V CA -1.270 60.920 62.300 -0.184 0.000 1.077 64 V CB 0.571 32.290 31.823 -0.174 0.000 0.972 64 V HN 0.316 nan 8.190 nan 0.000 0.484 65 A N 3.632 126.589 122.820 0.229 0.000 2.450 65 A HA 0.469 4.788 4.320 -0.001 0.000 0.255 65 A C 0.759 178.441 177.584 0.163 0.000 1.096 65 A CA -0.047 52.098 52.037 0.181 0.000 0.778 65 A CB -0.517 18.592 19.000 0.182 0.000 1.031 65 A HN 1.046 nan 8.150 nan 0.000 0.494 66 T N 1.907 116.521 114.554 0.099 0.000 2.902 66 T HA 0.432 4.782 4.350 -0.001 0.000 0.301 66 T C 1.480 176.236 174.700 0.093 0.000 1.012 66 T CA 1.393 63.546 62.100 0.088 0.000 1.151 66 T CB 0.615 69.528 68.868 0.076 0.000 0.946 66 T HN 1.966 nan 8.240 nan 0.000 0.542 67 G N 2.920 111.777 108.800 0.095 0.000 2.176 67 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 67 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 67 G C 0.271 175.197 174.900 0.043 0.000 0.986 67 G CA -0.006 45.149 45.100 0.092 0.000 0.643 67 G HN 0.825 nan 8.290 nan 0.000 0.522 68 T N 1.446 116.014 114.554 0.022 0.000 2.823 68 T HA 0.533 4.883 4.350 -0.001 0.000 0.279 68 T C 0.216 174.783 174.700 -0.222 0.000 0.998 68 T CA -0.529 61.498 62.100 -0.123 0.000 0.994 68 T CB 1.593 70.343 68.868 -0.197 0.000 0.960 68 T HN 0.330 nan 8.240 nan 0.000 0.448 69 K N 2.379 122.612 120.400 -0.277 0.000 2.350 69 K HA 0.380 4.700 4.320 -0.001 0.000 0.279 69 K C -1.044 175.209 176.600 -0.578 0.000 1.027 69 K CA 0.017 56.113 56.287 -0.318 0.000 0.969 69 K CB 0.445 32.813 32.500 -0.219 0.000 0.954 69 K HN 0.517 nan 8.250 nan 0.000 0.474 70 Y N 0.711 120.801 120.300 -0.349 0.000 2.609 70 Y HA 0.389 4.939 4.550 -0.001 0.000 0.342 70 Y C -0.924 174.607 175.900 -0.616 0.000 1.058 70 Y CA -0.900 57.004 58.100 -0.327 0.000 1.055 70 Y CB 1.541 39.840 38.460 -0.268 0.000 1.292 70 Y HN 0.385 nan 8.280 nan 0.000 0.476 71 Y N 0.156 120.450 120.300 -0.011 0.000 2.442 71 Y HA 0.608 5.158 4.550 -0.000 0.000 0.344 71 Y C -1.351 174.509 175.900 -0.067 0.000 0.976 71 Y CA -1.345 56.793 58.100 0.063 0.000 1.040 71 Y CB 1.728 40.257 38.460 0.115 0.000 1.228 71 Y HN 0.437 nan 8.280 nan 0.000 0.451 72 Y N 1.152 121.596 120.300 0.240 0.000 2.545 72 Y HA 0.730 5.279 4.550 -0.001 0.000 0.348 72 Y C -0.432 175.402 175.900 -0.110 0.000 1.002 72 Y CA -1.311 56.831 58.100 0.070 0.000 1.039 72 Y CB 2.267 40.743 38.460 0.028 0.000 1.271 72 Y HN 0.417 nan 8.280 nan 0.000 0.467 73 V N -0.633 119.184 119.914 -0.161 0.000 3.078 73 V HA 0.927 5.046 4.120 -0.001 0.000 0.311 73 V C -1.600 174.324 176.094 -0.284 0.000 1.138 73 V CA -0.948 61.170 62.300 -0.303 0.000 1.007 73 V CB 1.682 33.136 31.823 -0.616 0.000 1.045 73 V HN 0.499 nan 8.190 nan 0.000 0.432 74 V N 2.418 122.129 119.914 -0.338 0.000 2.735 74 V HA 0.848 4.968 4.120 -0.001 0.000 0.310 74 V C 0.134 176.051 176.094 -0.296 0.000 1.061 74 V CA 0.249 62.271 62.300 -0.463 0.000 0.913 74 V CB 2.111 33.320 31.823 -1.024 0.000 1.005 74 V HN 1.371 nan 8.190 nan 0.000 0.428 75 S N 2.747 118.333 115.700 -0.190 0.000 2.638 75 S HA 0.967 5.436 4.470 -0.001 0.000 0.302 75 S C -0.362 174.270 174.600 0.053 0.000 1.096 75 S CA -0.391 57.778 58.200 -0.051 0.000 0.953 75 S CB 2.188 65.353 63.200 -0.058 0.000 1.107 75 S HN 1.313 nan 8.310 nan 0.000 0.503 76 A N 0.581 123.442 122.820 0.068 0.000 2.311 76 A HA 0.813 5.133 4.320 -0.001 0.000 0.334 76 A C -0.854 176.676 177.584 -0.090 0.000 1.139 76 A CA -0.871 51.135 52.037 -0.052 0.000 0.830 76 A CB 1.103 20.095 19.000 -0.014 0.000 1.234 76 A HN 0.967 nan 8.150 nan 0.000 0.483 77 V N 1.240 121.052 119.914 -0.170 0.000 2.409 77 V HA 0.558 4.678 4.120 -0.001 0.000 0.291 77 V C -0.244 175.782 176.094 -0.114 0.000 1.020 77 V CA -0.316 61.919 62.300 -0.108 0.000 0.848 77 V CB 1.484 33.253 31.823 -0.090 0.000 0.990 77 V HN 0.796 nan 8.190 nan 0.000 0.430 78 S N 4.004 119.664 115.700 -0.066 0.000 2.774 78 S HA 0.354 4.824 4.470 -0.001 0.000 0.297 78 S C 0.282 174.862 174.600 -0.033 0.000 1.143 78 S CA -0.573 57.595 58.200 -0.052 0.000 1.090 78 S CB 0.563 63.745 63.200 -0.031 0.000 1.019 78 S HN 0.945 nan 8.310 nan 0.000 0.482 79 N N 2.260 120.940 118.700 -0.034 0.000 2.714 79 N HA -0.225 4.514 4.740 -0.001 0.000 0.252 79 N C 0.899 176.396 175.510 -0.021 0.000 1.014 79 N CA 1.690 54.726 53.050 -0.023 0.000 0.735 79 N CB -1.294 37.184 38.487 -0.015 0.000 0.924 79 N HN 1.299 nan 8.380 nan 0.000 0.540 80 G N -2.717 106.066 108.800 -0.028 0.000 2.179 80 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 80 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 80 G C 0.014 174.902 174.900 -0.021 0.000 0.977 80 G CA 0.345 45.431 45.100 -0.024 0.000 0.641 80 G HN 0.853 nan 8.290 nan 0.000 0.533 81 V N 1.177 121.079 119.914 -0.020 0.000 2.370 81 V HA 0.482 4.602 4.120 -0.001 0.000 0.279 81 V C 0.529 176.613 176.094 -0.017 0.000 1.029 81 V CA -0.634 61.657 62.300 -0.014 0.000 0.870 81 V CB 1.692 33.512 31.823 -0.006 0.000 0.984 81 V HN 0.418 nan 8.190 nan 0.000 0.451 82 E N 3.381 123.571 120.200 -0.017 0.000 2.316 82 E HA 0.291 4.640 4.350 -0.001 0.000 0.275 82 E C 0.413 177.009 176.600 -0.006 0.000 1.029 82 E CA -0.384 56.004 56.400 -0.020 0.000 0.871 82 E CB 0.964 30.650 29.700 -0.024 0.000 1.022 82 E HN 0.874 nan 8.360 nan 0.000 0.418 83 T N 1.359 115.918 114.554 0.009 0.000 2.788 83 T HA 0.279 4.629 4.350 -0.001 0.000 0.280 83 T C 0.772 175.472 174.700 -0.001 0.000 0.984 83 T CA -0.840 61.286 62.100 0.042 0.000 0.972 83 T CB 0.432 69.375 68.868 0.124 0.000 1.039 83 T HN 0.408 nan 8.240 nan 0.000 0.530 84 L N 1.810 123.011 121.223 -0.036 0.000 2.516 84 L HA 0.077 4.417 4.340 -0.001 0.000 0.288 84 L C 0.995 177.770 176.870 -0.158 0.000 1.246 84 L CA -0.331 54.399 54.840 -0.184 0.000 0.844 84 L CB -0.143 41.623 42.059 -0.488 0.000 1.106 84 L HN 0.678 nan 8.230 nan 0.000 0.509 85 N N 0.914 119.502 118.700 -0.186 0.000 2.518 85 N HA 0.051 4.790 4.740 -0.001 0.000 0.266 85 N C 0.030 175.422 175.510 -0.195 0.000 1.196 85 N CA -0.156 52.785 53.050 -0.183 0.000 0.947 85 N CB 0.996 39.352 38.487 -0.220 0.000 1.098 85 N HN 0.688 nan 8.380 nan 0.000 0.450 86 S N 0.686 116.328 115.700 -0.097 0.000 2.563 86 S HA 0.187 4.656 4.470 -0.001 0.000 0.269 86 S C 0.530 175.096 174.600 -0.057 0.000 1.364 86 S CA -0.682 57.518 58.200 -0.001 0.000 1.010 86 S CB 0.290 63.482 63.200 -0.014 0.000 0.877 86 S HN 0.662 nan 8.310 nan 0.000 0.549 87 A N 0.899 123.734 122.820 0.026 0.000 2.555 87 A HA 0.199 4.519 4.320 -0.001 0.000 0.233 87 A C 0.548 178.146 177.584 0.024 0.000 1.060 87 A CA -0.068 51.987 52.037 0.030 0.000 0.759 87 A CB -0.407 18.637 19.000 0.073 0.000 0.995 87 A HN 0.944 nan 8.150 nan 0.000 0.506 88 E N 0.597 120.828 120.200 0.051 0.000 2.398 88 E HA 0.429 4.779 4.350 -0.001 0.000 0.263 88 E C -0.035 176.647 176.600 0.138 0.000 1.046 88 E CA 0.068 56.528 56.400 0.099 0.000 0.908 88 E CB 0.571 30.383 29.700 0.187 0.000 0.963 88 E HN 0.789 nan 8.360 nan 0.000 0.431 89 A N 4.398 127.324 122.820 0.176 0.000 2.330 89 A HA 0.506 4.826 4.320 -0.001 0.000 0.327 89 A C -0.954 176.771 177.584 0.234 0.000 1.155 89 A CA -0.740 51.404 52.037 0.180 0.000 0.803 89 A CB 0.712 19.802 19.000 0.150 0.000 1.208 89 A HN 0.569 nan 8.150 nan 0.000 0.477 90 I N 2.305 122.973 120.570 0.163 0.000 2.321 90 I HA 0.220 4.390 4.170 -0.001 0.000 0.291 90 I C 0.007 176.135 176.117 0.019 0.000 0.998 90 I CA -0.419 60.914 61.300 0.055 0.000 1.227 90 I CB 1.396 39.441 38.000 0.075 0.000 1.368 90 I HN 0.611 nan 8.210 nan 0.000 0.466 91 L N 8.146 129.361 121.223 -0.014 0.000 2.540 91 L HA 0.145 4.485 4.340 -0.001 0.000 0.276 91 L C -0.035 176.813 176.870 -0.037 0.000 1.212 91 L CA 0.812 55.675 54.840 0.039 0.000 0.893 91 L CB -0.211 41.920 42.059 0.120 0.000 1.138 91 L HN 0.770 nan 8.230 nan 0.000 0.491 92 Q N 3.334 123.117 119.800 -0.029 0.000 2.416 92 Q HA 0.338 4.678 4.340 -0.001 0.000 0.281 92 Q C -1.310 174.679 176.000 -0.019 0.000 1.067 92 Q CA -1.001 54.798 55.803 -0.006 0.000 0.809 92 Q CB 0.968 29.733 28.738 0.045 0.000 1.418 92 Q HN 0.445 nan 8.270 nan 0.000 0.411 93 Y N 1.321 121.633 120.300 0.020 0.000 2.426 93 Y HA 0.200 4.749 4.550 -0.001 0.000 0.344 93 Y C -1.731 174.177 175.900 0.013 0.000 1.256 93 Y CA -0.891 57.219 58.100 0.017 0.000 1.451 93 Y CB 0.056 38.526 38.460 0.016 0.000 1.342 93 Y HN 0.502 nan 8.280 nan 0.000 0.600 94 P HA 0.073 nan 4.420 nan 0.000 0.274 94 P C -0.974 176.382 177.300 0.093 0.000 1.237 94 P CA -0.574 62.590 63.100 0.108 0.000 0.793 94 P CB 0.610 32.362 31.700 0.086 0.000 0.977 95 K N 1.379 121.816 120.400 0.062 0.000 2.401 95 K HA 0.180 4.499 4.320 -0.001 0.000 0.278 95 K C -0.123 176.500 176.600 0.039 0.000 1.018 95 K CA -0.255 56.060 56.287 0.047 0.000 0.981 95 K CB -0.036 32.487 32.500 0.038 0.000 0.933 95 K HN 0.404 nan 8.250 nan 0.000 0.477 96 L N 4.015 125.256 121.223 0.030 0.000 2.326 96 L HA 0.169 4.508 4.340 -0.001 0.000 0.278 96 L C 0.245 177.138 176.870 0.038 0.000 1.092 96 L CA -0.216 54.639 54.840 0.026 0.000 0.810 96 L CB 1.109 43.173 42.059 0.008 0.000 1.153 96 L HN 0.630 nan 8.230 nan 0.000 0.439 97 E N 2.124 122.354 120.200 0.051 0.000 2.319 97 E HA 0.535 4.885 4.350 -0.001 0.000 0.268 97 E C -0.712 175.977 176.600 0.147 0.000 1.050 97 E CA -0.477 55.966 56.400 0.072 0.000 0.878 97 E CB 1.323 31.058 29.700 0.059 0.000 1.066 97 E HN 0.593 nan 8.360 nan 0.000 0.406 98 H N 0.000 119.070 119.070 0.000 0.000 2.539 98 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 98 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 98 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496