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 3mgp_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.009 0.000 2.045 24 D CA 0.000 54.004 54.000 0.007 0.000 0.868 24 D CB 0.000 40.803 40.800 0.005 0.000 0.688 25 N N -0.641 118.065 118.700 0.009 0.000 2.923 25 N HA -0.232 4.508 4.740 0.000 0.000 0.223 25 N C 1.024 176.543 175.510 0.015 0.000 0.164 25 N CA 1.483 54.540 53.050 0.011 0.000 4.005 25 N CB -1.158 37.336 38.487 0.012 0.000 0.970 25 N HN 0.473 nan 8.380 nan 0.000 0.228 26 I N 3.013 123.594 120.570 0.018 0.000 2.399 26 I HA -0.179 3.991 4.170 0.000 0.000 0.254 26 I C 2.067 178.197 176.117 0.023 0.000 1.146 26 I CA 1.860 63.174 61.300 0.023 0.000 1.412 26 I CB -0.211 37.804 38.000 0.025 0.000 1.076 26 I HN 0.295 nan 8.210 nan 0.000 0.432 27 Q N -0.345 119.465 119.800 0.017 0.000 2.389 27 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 27 Q C 2.125 178.129 176.000 0.006 0.000 0.944 27 Q CA 0.972 56.783 55.803 0.012 0.000 0.908 27 Q CB -0.391 28.351 28.738 0.008 0.000 1.002 27 Q HN 0.602 nan 8.270 nan 0.000 0.493 28 G N 0.760 109.565 108.800 0.008 0.000 2.598 28 G HA2 -0.070 3.890 3.960 0.000 0.000 0.215 28 G HA3 -0.070 3.890 3.960 0.000 0.000 0.215 28 G C 0.820 175.725 174.900 0.008 0.000 1.131 28 G CA -0.125 44.978 45.100 0.005 0.000 0.785 28 G HN 0.171 nan 8.290 nan 0.000 0.539 29 I N 3.658 124.237 120.570 0.015 0.000 2.357 29 I HA 0.082 4.253 4.170 0.000 0.000 0.300 29 I C 1.074 177.203 176.117 0.021 0.000 1.159 29 I CA -0.138 61.175 61.300 0.022 0.000 1.339 29 I CB -1.228 36.791 38.000 0.031 0.000 1.458 29 I HN 0.003 nan 8.210 nan 0.000 0.577 30 T N 1.894 116.452 114.554 0.007 0.000 2.868 30 T HA 0.159 4.509 4.350 0.000 0.000 0.292 30 T C 1.294 175.980 174.700 -0.024 0.000 1.028 30 T CA -0.704 61.385 62.100 -0.017 0.000 1.059 30 T CB 1.705 70.556 68.868 -0.028 0.000 0.991 30 T HN 0.643 nan 8.240 nan 0.000 0.531 31 K N 1.220 121.549 120.400 -0.118 0.000 2.089 31 K HA -0.112 4.208 4.320 0.000 0.000 0.210 31 K C -0.938 175.592 176.600 -0.116 0.000 1.048 31 K CA 1.619 57.738 56.287 -0.279 0.000 0.926 31 K CB -1.350 30.779 32.500 -0.618 0.000 0.714 31 K HN 0.454 nan 8.250 nan 0.000 0.448 32 P HA -0.008 nan 4.420 nan 0.000 0.222 32 P C 0.789 178.101 177.300 0.019 0.000 1.153 32 P CA 1.529 64.617 63.100 -0.020 0.000 0.798 32 P CB 0.050 31.733 31.700 -0.028 0.000 0.796 33 A N -0.324 122.508 122.820 0.019 0.000 1.897 33 A HA -0.111 4.210 4.320 0.000 0.000 0.215 33 A C 2.164 179.778 177.584 0.049 0.000 1.181 33 A CA 1.161 53.215 52.037 0.028 0.000 0.620 33 A CB -1.517 17.495 19.000 0.020 0.000 0.821 33 A HN 0.094 nan 8.150 nan 0.000 0.443 34 I N -0.614 120.008 120.570 0.088 0.000 2.286 34 I HA -0.239 3.931 4.170 0.000 0.000 0.248 34 I C 2.674 178.866 176.117 0.126 0.000 1.115 34 I CA 1.621 62.993 61.300 0.121 0.000 1.392 34 I CB -0.262 37.876 38.000 0.229 0.000 1.065 34 I HN 0.416 nan 8.210 nan 0.000 0.418 35 R N 1.364 121.966 120.500 0.172 0.000 2.092 35 R HA -0.117 4.223 4.340 0.000 0.000 0.231 35 R C 2.368 178.707 176.300 0.066 0.000 1.119 35 R CA 1.170 57.356 56.100 0.144 0.000 0.970 35 R CB -0.131 30.268 30.300 0.165 0.000 0.864 35 R HN 0.254 nan 8.270 nan 0.000 0.440 36 R N 0.377 120.906 120.500 0.048 0.000 2.096 36 R HA -0.078 4.262 4.340 0.000 0.000 0.235 36 R C 2.395 178.705 176.300 0.015 0.000 1.127 36 R CA 1.444 57.559 56.100 0.026 0.000 0.968 36 R CB -0.324 29.987 30.300 0.020 0.000 0.861 36 R HN 0.284 nan 8.270 nan 0.000 0.440 37 L N 0.011 121.242 121.223 0.014 0.000 2.056 37 L HA -0.143 4.197 4.340 0.000 0.000 0.207 37 L C 2.698 179.562 176.870 -0.010 0.000 1.078 37 L CA 1.190 56.028 54.840 -0.003 0.000 0.749 37 L CB -0.570 41.483 42.059 -0.010 0.000 0.901 37 L HN 0.224 nan 8.230 nan 0.000 0.433 38 A N -0.139 122.679 122.820 -0.004 0.000 1.883 38 A HA -0.200 4.120 4.320 0.000 0.000 0.217 38 A C 2.384 179.962 177.584 -0.009 0.000 1.186 38 A CA 1.359 53.387 52.037 -0.014 0.000 0.624 38 A CB -0.401 18.589 19.000 -0.016 0.000 0.822 38 A HN 0.243 nan 8.150 nan 0.000 0.444 39 R N -0.589 119.912 120.500 0.002 0.000 2.082 39 R HA -0.148 4.192 4.340 0.000 0.000 0.234 39 R C 2.334 178.632 176.300 -0.003 0.000 1.136 39 R CA 1.756 57.858 56.100 0.002 0.000 0.935 39 R CB -0.937 29.368 30.300 0.009 0.000 0.842 39 R HN 0.679 nan 8.270 nan 0.000 0.430 40 R N 0.254 120.752 120.500 -0.003 0.000 2.139 40 R HA -0.121 4.219 4.340 0.000 0.000 0.243 40 R C 1.991 178.283 176.300 -0.013 0.000 1.145 40 R CA 1.796 57.891 56.100 -0.007 0.000 0.976 40 R CB -0.571 29.725 30.300 -0.007 0.000 0.866 40 R HN 0.358 nan 8.270 nan 0.000 0.449 41 G N -1.400 107.389 108.800 -0.017 0.000 2.848 41 G HA2 0.091 4.052 3.960 0.000 0.000 0.208 41 G HA3 0.091 4.052 3.960 0.000 0.000 0.208 41 G C 0.807 175.696 174.900 -0.019 0.000 1.152 41 G CA 0.429 45.516 45.100 -0.022 0.000 0.789 41 G HN 0.584 nan 8.290 nan 0.000 0.531 42 G N -1.353 107.438 108.800 -0.014 0.000 2.132 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.234 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.234 42 G C 0.123 175.016 174.900 -0.012 0.000 0.989 42 G CA 0.020 45.114 45.100 -0.011 0.000 0.676 42 G HN 0.673 nan 8.290 nan 0.000 0.522 43 V N 0.672 120.578 119.914 -0.013 0.000 2.498 43 V HA 0.426 4.546 4.120 0.000 0.000 0.279 43 V C 1.471 177.560 176.094 -0.008 0.000 1.048 43 V CA 0.680 62.971 62.300 -0.016 0.000 0.967 43 V CB 1.645 33.453 31.823 -0.025 0.000 0.988 43 V HN 0.369 nan 8.190 nan 0.000 0.473 44 K N 3.597 123.993 120.400 -0.008 0.000 2.190 44 K HA 0.231 4.551 4.320 0.000 0.000 0.202 44 K C 0.934 177.535 176.600 0.002 0.000 1.045 44 K CA 0.214 56.500 56.287 -0.002 0.000 0.976 44 K CB 0.428 32.927 32.500 -0.002 0.000 0.849 44 K HN 0.571 nan 8.250 nan 0.000 0.468 45 R N 0.665 121.163 120.500 -0.004 0.000 2.621 45 R HA 0.458 4.799 4.340 0.000 0.000 0.292 45 R C -1.461 174.829 176.300 -0.017 0.000 0.969 45 R CA -0.466 55.633 56.100 -0.001 0.000 0.887 45 R CB 1.381 31.681 30.300 -0.001 0.000 1.180 45 R HN 0.053 nan 8.270 nan 0.000 0.450 46 I N 2.561 123.123 120.570 -0.013 0.000 2.468 46 I HA 0.164 4.334 4.170 0.000 0.000 0.285 46 I C -0.055 176.027 176.117 -0.059 0.000 1.039 46 I CA -0.707 60.554 61.300 -0.064 0.000 1.074 46 I CB 2.019 39.975 38.000 -0.074 0.000 1.228 46 I HN 0.574 nan 8.210 nan 0.000 0.436 47 S N 3.927 119.575 115.700 -0.087 0.000 2.558 47 S HA 0.098 4.568 4.470 0.000 0.000 0.288 47 S C 1.540 176.101 174.600 -0.065 0.000 1.318 47 S CA 0.415 58.581 58.200 -0.057 0.000 1.056 47 S CB 1.202 64.367 63.200 -0.058 0.000 0.853 47 S HN 0.852 nan 8.310 nan 0.000 0.505 48 G N 3.641 112.468 108.800 0.045 0.000 2.450 48 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 48 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 48 G C 1.133 176.112 174.900 0.132 0.000 1.130 48 G CA 0.886 46.083 45.100 0.162 0.000 0.760 48 G HN 0.747 nan 8.290 nan 0.000 0.557 49 L N 0.598 121.835 121.223 0.023 0.000 2.552 49 L HA 0.131 4.471 4.340 0.000 0.000 0.227 49 L C 2.403 179.243 176.870 -0.050 0.000 1.146 49 L CA -0.293 54.553 54.840 0.011 0.000 0.858 49 L CB -0.160 41.898 42.059 -0.001 0.000 0.969 49 L HN 0.090 nan 8.230 nan 0.000 0.451 50 I N -0.522 119.934 120.570 -0.190 0.000 2.286 50 I HA -0.276 3.894 4.170 0.000 0.000 0.248 50 I C 2.438 178.389 176.117 -0.277 0.000 1.115 50 I CA 1.823 62.944 61.300 -0.298 0.000 1.392 50 I CB -0.750 36.969 38.000 -0.467 0.000 1.065 50 I HN 0.250 nan 8.210 nan 0.000 0.418 51 Y N 1.108 121.406 120.300 -0.004 0.000 2.181 51 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 51 Y C 2.638 178.537 175.900 -0.001 0.000 1.146 51 Y CA 0.927 59.025 58.100 -0.003 0.000 1.164 51 Y CB -0.622 37.836 38.460 -0.003 0.000 0.982 51 Y HN 0.130 nan 8.280 nan 0.000 0.515 52 E N 0.303 120.585 120.200 0.138 0.000 2.106 52 E HA -0.205 4.145 4.350 0.000 0.000 0.192 52 E C 2.086 178.708 176.600 0.036 0.000 0.984 52 E CA 1.174 57.620 56.400 0.076 0.000 0.806 52 E CB -0.157 29.581 29.700 0.064 0.000 0.750 52 E HN 0.500 nan 8.360 nan 0.000 0.458 53 E N 0.264 120.468 120.200 0.008 0.000 2.110 53 E HA -0.115 4.235 4.350 0.000 0.000 0.193 53 E C 1.886 178.482 176.600 -0.008 0.000 0.988 53 E CA 1.718 58.113 56.400 -0.009 0.000 0.804 53 E CB -0.102 29.579 29.700 -0.031 0.000 0.745 53 E HN 0.090 nan 8.360 nan 0.000 0.458 54 T N 0.143 114.688 114.554 -0.016 0.000 2.788 54 T HA -0.100 4.250 4.350 0.000 0.000 0.268 54 T C 1.805 176.513 174.700 0.014 0.000 1.044 54 T CA 1.281 63.374 62.100 -0.012 0.000 1.139 54 T CB -0.193 68.663 68.868 -0.019 0.000 0.867 54 T HN 0.160 nan 8.240 nan 0.000 0.454 55 R N 0.435 120.955 120.500 0.034 0.000 2.073 55 R HA -0.040 4.300 4.340 0.000 0.000 0.234 55 R C 2.916 179.238 176.300 0.037 0.000 1.134 55 R CA 1.431 57.555 56.100 0.040 0.000 0.952 55 R CB -0.747 29.582 30.300 0.047 0.000 0.850 55 R HN 0.450 nan 8.270 nan 0.000 0.433 56 G N 0.243 109.062 108.800 0.032 0.000 2.421 56 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 56 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 56 G C 1.474 176.398 174.900 0.041 0.000 1.171 56 G CA 0.650 45.770 45.100 0.032 0.000 0.775 56 G HN 0.133 nan 8.290 nan 0.000 0.543 57 V N 0.687 120.622 119.914 0.035 0.000 2.282 57 V HA -0.191 3.929 4.120 0.000 0.000 0.249 57 V C 2.740 178.883 176.094 0.080 0.000 1.057 57 V CA 1.934 64.261 62.300 0.045 0.000 1.032 57 V CB -0.433 31.398 31.823 0.014 0.000 0.645 57 V HN 0.370 nan 8.190 nan 0.000 0.447 58 L N 0.121 121.381 121.223 0.062 0.000 2.056 58 L HA -0.145 4.195 4.340 0.000 0.000 0.207 58 L C 2.397 179.350 176.870 0.139 0.000 1.078 58 L CA 2.284 57.180 54.840 0.094 0.000 0.749 58 L CB -0.815 41.273 42.059 0.047 0.000 0.901 58 L HN 0.275 nan 8.230 nan 0.000 0.433 59 K N -1.049 119.404 120.400 0.088 0.000 2.020 59 K HA -0.179 4.141 4.320 0.000 0.000 0.212 59 K C 1.925 178.570 176.600 0.075 0.000 1.050 59 K CA 2.193 58.522 56.287 0.072 0.000 0.929 59 K CB -0.301 32.226 32.500 0.046 0.000 0.714 59 K HN 0.254 nan 8.250 nan 0.000 0.443 60 V N 0.940 120.901 119.914 0.079 0.000 2.332 60 V HA -0.233 3.887 4.120 0.000 0.000 0.248 60 V C 2.013 178.155 176.094 0.079 0.000 1.055 60 V CA 1.959 64.298 62.300 0.065 0.000 1.038 60 V CB -0.593 31.267 31.823 0.062 0.000 0.651 60 V HN 0.354 nan 8.190 nan 0.000 0.450 61 F N 0.426 120.376 119.950 0.000 0.000 2.046 61 F HA -0.213 4.315 4.527 0.000 0.000 0.297 61 F C 2.079 177.879 175.800 -0.000 0.000 1.123 61 F CA 1.931 59.931 58.000 -0.000 0.000 1.199 61 F CB -0.287 38.712 39.000 -0.001 0.000 0.972 61 F HN 0.024 nan 8.300 nan 0.000 0.474 62 L N 0.075 121.356 121.223 0.098 0.000 2.083 62 L HA -0.206 4.135 4.340 0.000 0.000 0.209 62 L C 2.367 179.196 176.870 -0.069 0.000 1.083 62 L CA 1.601 56.438 54.840 -0.006 0.000 0.752 62 L CB -0.863 41.247 42.059 0.085 0.000 0.899 62 L HN 0.213 nan 8.230 nan 0.000 0.433 63 E N 0.146 120.324 120.200 -0.036 0.000 2.049 63 E HA -0.239 4.111 4.350 0.000 0.000 0.198 63 E C 1.964 178.514 176.600 -0.083 0.000 1.007 63 E CA 1.423 57.797 56.400 -0.043 0.000 0.809 63 E CB -0.222 29.466 29.700 -0.020 0.000 0.749 63 E HN 0.500 nan 8.360 nan 0.000 0.450 64 N N 0.395 119.021 118.700 -0.123 0.000 2.120 64 N HA -0.124 4.616 4.740 0.000 0.000 0.188 64 N C 2.020 177.424 175.510 -0.177 0.000 1.024 64 N CA 1.136 54.099 53.050 -0.145 0.000 0.852 64 N CB -0.063 38.328 38.487 -0.161 0.000 1.003 64 N HN 0.028 nan 8.380 nan 0.000 0.424 65 V N 1.959 121.708 119.914 -0.275 0.000 2.346 65 V HA -0.094 4.026 4.120 0.000 0.000 0.244 65 V C 2.385 178.411 176.094 -0.114 0.000 1.037 65 V CA 0.921 63.079 62.300 -0.236 0.000 1.029 65 V CB -0.346 31.245 31.823 -0.387 0.000 0.663 65 V HN 0.172 nan 8.190 nan 0.000 0.454 66 I N 0.181 120.691 120.570 -0.100 0.000 2.151 66 I HA -0.324 3.846 4.170 0.000 0.000 0.243 66 I C 2.766 178.862 176.117 -0.035 0.000 1.080 66 I CA 2.075 63.346 61.300 -0.047 0.000 1.339 66 I CB -0.523 37.455 38.000 -0.036 0.000 1.039 66 I HN 0.285 nan 8.210 nan 0.000 0.409 67 R N 1.084 121.554 120.500 -0.051 0.000 2.112 67 R HA -0.262 4.078 4.340 0.000 0.000 0.242 67 R C 1.848 178.113 176.300 -0.058 0.000 1.137 67 R CA 2.538 58.608 56.100 -0.049 0.000 0.944 67 R CB -0.287 29.980 30.300 -0.057 0.000 0.857 67 R HN 0.283 nan 8.270 nan 0.000 0.435 68 D N -0.248 120.114 120.400 -0.063 0.000 2.149 68 D HA -0.037 4.603 4.640 0.000 0.000 0.201 68 D C 1.737 178.027 176.300 -0.017 0.000 0.972 68 D CA 1.427 55.375 54.000 -0.087 0.000 0.835 68 D CB -0.186 40.590 40.800 -0.039 0.000 0.966 68 D HN 0.429 nan 8.370 nan 0.000 0.476 69 A N 0.284 123.155 122.820 0.086 0.000 1.877 69 A HA -0.140 4.180 4.320 0.000 0.000 0.216 69 A C 2.426 180.095 177.584 0.141 0.000 1.186 69 A CA 1.283 53.431 52.037 0.186 0.000 0.620 69 A CB -0.826 18.225 19.000 0.085 0.000 0.822 69 A HN 0.147 nan 8.150 nan 0.000 0.443 70 V N 0.141 120.087 119.914 0.052 0.000 2.594 70 V HA -0.204 3.916 4.120 0.000 0.000 0.253 70 V C 2.593 178.701 176.094 0.023 0.000 1.069 70 V CA 2.304 64.626 62.300 0.036 0.000 1.082 70 V CB -1.170 30.659 31.823 0.010 0.000 0.680 70 V HN 0.632 nan 8.190 nan 0.000 0.469 71 T N -1.274 113.257 114.554 -0.038 0.000 2.951 71 T HA -0.124 4.227 4.350 0.000 0.000 0.268 71 T C 1.666 176.315 174.700 -0.084 0.000 1.073 71 T CA 1.264 63.306 62.100 -0.097 0.000 1.134 71 T CB -0.285 68.457 68.868 -0.210 0.000 0.884 71 T HN 0.529 nan 8.240 nan 0.000 0.479 72 Y N 1.527 121.859 120.300 0.054 0.000 2.263 72 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 72 Y C 2.993 178.956 175.900 0.104 0.000 1.130 72 Y CA 0.792 58.941 58.100 0.082 0.000 1.179 72 Y CB -0.498 38.025 38.460 0.105 0.000 0.998 72 Y HN 0.157 nan 8.280 nan 0.000 0.532 73 T N -0.104 114.583 114.554 0.221 0.000 2.643 73 T HA -0.208 4.142 4.350 0.000 0.000 0.264 73 T C 1.558 176.328 174.700 0.117 0.000 1.045 73 T CA 1.736 63.921 62.100 0.142 0.000 1.155 73 T CB -0.415 68.507 68.868 0.091 0.000 0.863 73 T HN 0.368 nan 8.240 nan 0.000 0.420 74 E N 0.161 120.414 120.200 0.089 0.000 2.086 74 E HA -0.279 4.071 4.350 0.000 0.000 0.200 74 E C 2.135 178.780 176.600 0.075 0.000 1.012 74 E CA 1.747 58.184 56.400 0.062 0.000 0.812 74 E CB -0.306 29.417 29.700 0.039 0.000 0.743 74 E HN 0.587 nan 8.360 nan 0.000 0.453 75 H N -0.072 119.021 119.070 0.037 0.000 2.352 75 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 75 H C 1.780 177.142 175.328 0.056 0.000 1.097 75 H CA 1.800 57.875 56.048 0.045 0.000 1.311 75 H CB -0.030 29.770 29.762 0.062 0.000 1.377 75 H HN 0.180 nan 8.280 nan 0.000 0.504 76 A N 0.036 122.968 122.820 0.186 0.000 2.235 76 A HA 0.022 4.342 4.320 0.000 0.000 0.208 76 A C 0.708 178.321 177.584 0.048 0.000 1.172 76 A CA 0.729 52.841 52.037 0.125 0.000 0.786 76 A CB -0.214 18.873 19.000 0.146 0.000 0.804 76 A HN 0.576 nan 8.150 nan 0.000 0.479 77 K N -1.096 119.318 120.400 0.023 0.000 3.125 77 K HA -0.168 4.152 4.320 0.000 0.000 0.268 77 K C -0.113 176.498 176.600 0.019 0.000 1.078 77 K CA 0.910 57.199 56.287 0.003 0.000 0.775 77 K CB -1.345 31.144 32.500 -0.017 0.000 1.253 77 K HN 0.667 nan 8.250 nan 0.000 0.486 78 R N -0.057 120.463 120.500 0.034 0.000 2.856 78 R HA 0.417 4.757 4.340 0.000 0.000 0.258 78 R C 0.521 176.838 176.300 0.028 0.000 1.066 78 R CA -0.914 55.206 56.100 0.033 0.000 1.045 78 R CB 0.760 31.087 30.300 0.044 0.000 1.178 78 R HN -0.017 nan 8.270 nan 0.000 0.499 79 K N -0.448 119.966 120.400 0.023 0.000 2.438 79 K HA 0.184 4.504 4.320 0.000 0.000 0.206 79 K C -0.784 175.827 176.600 0.018 0.000 1.081 79 K CA 0.236 56.534 56.287 0.018 0.000 1.053 79 K CB 1.577 34.084 32.500 0.013 0.000 0.908 79 K HN 0.397 nan 8.250 nan 0.000 0.556 80 T N 0.951 115.518 114.554 0.022 0.000 2.809 80 T HA 0.282 4.632 4.350 0.000 0.000 0.284 80 T C -0.416 174.298 174.700 0.023 0.000 0.992 80 T CA -0.671 61.440 62.100 0.019 0.000 0.957 80 T CB 1.984 70.862 68.868 0.016 0.000 0.942 80 T HN -0.265 nan 8.240 nan 0.000 0.439 81 V N 4.792 124.717 119.914 0.019 0.000 2.479 81 V HA 0.269 4.390 4.120 0.000 0.000 0.281 81 V C 1.223 177.318 176.094 0.002 0.000 1.031 81 V CA -0.375 61.936 62.300 0.018 0.000 1.038 81 V CB 0.128 31.957 31.823 0.011 0.000 0.981 81 V HN 1.074 nan 8.190 nan 0.000 0.478 82 T N 2.349 116.903 114.554 -0.001 0.000 2.922 82 T HA 0.580 4.930 4.350 0.000 0.000 0.285 82 T C 1.364 176.023 174.700 -0.068 0.000 1.005 82 T CA -0.104 61.981 62.100 -0.026 0.000 1.061 82 T CB 1.785 70.641 68.868 -0.021 0.000 1.007 82 T HN 0.748 nan 8.240 nan 0.000 0.502 83 A N 2.558 125.333 122.820 -0.075 0.000 1.940 83 A HA -0.152 4.168 4.320 0.000 0.000 0.221 83 A C 2.316 179.789 177.584 -0.185 0.000 1.190 83 A CA 1.865 53.832 52.037 -0.118 0.000 0.647 83 A CB -0.918 18.064 19.000 -0.030 0.000 0.821 83 A HN 0.802 nan 8.150 nan 0.000 0.457 84 M N -0.331 119.129 119.600 -0.232 0.000 2.229 84 M HA -0.093 4.387 4.480 0.000 0.000 0.264 84 M C 1.395 177.327 176.300 -0.612 0.000 1.063 84 M CA 1.221 56.209 55.300 -0.520 0.000 1.114 84 M CB -1.482 30.824 32.600 -0.491 0.000 1.387 84 M HN 0.377 nan 8.290 nan 0.000 0.420 85 D N 0.130 120.385 120.400 -0.242 0.000 2.117 85 D HA -0.107 4.533 4.640 0.000 0.000 0.197 85 D C 2.270 178.548 176.300 -0.037 0.000 0.987 85 D CA 1.087 55.047 54.000 -0.066 0.000 0.829 85 D CB -0.241 40.609 40.800 0.083 0.000 0.961 85 D HN 0.162 nan 8.370 nan 0.000 0.460 86 V N 0.779 120.639 119.914 -0.089 0.000 2.307 86 V HA -0.196 3.925 4.120 0.000 0.000 0.245 86 V C 2.707 178.752 176.094 -0.081 0.000 1.045 86 V CA 1.014 63.270 62.300 -0.072 0.000 1.024 86 V CB -0.474 31.273 31.823 -0.127 0.000 0.651 86 V HN 0.047 nan 8.190 nan 0.000 0.449 87 V N -0.977 118.835 119.914 -0.170 0.000 2.392 87 V HA -0.309 3.811 4.120 0.000 0.000 0.249 87 V C 2.129 178.206 176.094 -0.028 0.000 1.059 87 V CA 2.175 64.399 62.300 -0.126 0.000 1.051 87 V CB -0.799 30.908 31.823 -0.194 0.000 0.658 87 V HN 0.585 nan 8.190 nan 0.000 0.455 88 Y N -0.235 119.992 120.300 -0.122 0.000 2.314 88 Y HA -0.122 4.428 4.550 0.001 0.000 0.293 88 Y C 2.522 178.421 175.900 -0.002 0.000 1.129 88 Y CA 0.533 58.512 58.100 -0.202 0.000 1.201 88 Y CB -0.233 37.823 38.460 -0.674 0.000 0.999 88 Y HN 0.268 nan 8.280 nan 0.000 0.541 89 A N 0.380 123.348 122.820 0.246 0.000 1.872 89 A HA -0.119 4.201 4.320 0.000 0.000 0.214 89 A C 2.123 179.777 177.584 0.117 0.000 1.187 89 A CA 1.070 53.268 52.037 0.269 0.000 0.614 89 A CB -0.990 18.129 19.000 0.199 0.000 0.826 89 A HN 0.420 nan 8.150 nan 0.000 0.442 90 L N -0.472 120.790 121.223 0.065 0.000 2.042 90 L HA -0.248 4.092 4.340 0.000 0.000 0.210 90 L C 2.606 179.521 176.870 0.075 0.000 1.076 90 L CA 2.044 56.912 54.840 0.047 0.000 0.749 90 L CB -0.440 41.648 42.059 0.048 0.000 0.893 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 K N 0.813 121.276 120.400 0.105 0.000 2.020 91 K HA -0.245 4.075 4.320 0.000 0.000 0.212 91 K C 2.226 178.877 176.600 0.086 0.000 1.050 91 K CA 2.079 58.431 56.287 0.107 0.000 0.929 91 K CB -0.089 32.496 32.500 0.141 0.000 0.714 91 K HN 0.343 nan 8.250 nan 0.000 0.443 92 R N -0.362 120.197 120.500 0.099 0.000 2.276 92 R HA -0.019 4.321 4.340 0.000 0.000 0.203 92 R C 1.336 177.663 176.300 0.045 0.000 1.017 92 R CA 0.685 56.830 56.100 0.075 0.000 1.010 92 R CB -0.021 30.338 30.300 0.098 0.000 0.900 92 R HN 0.172 nan 8.270 nan 0.000 0.469 93 Q N 0.843 120.664 119.800 0.036 0.000 2.444 93 Q HA 0.089 4.429 4.340 0.000 0.000 0.206 93 Q C 0.791 176.810 176.000 0.032 0.000 0.948 93 Q CA 0.911 56.721 55.803 0.012 0.000 0.946 93 Q CB 0.542 29.261 28.738 -0.032 0.000 1.027 93 Q HN 0.690 nan 8.270 nan 0.000 0.513 94 G N 1.910 110.734 108.800 0.041 0.000 2.246 94 G HA2 -0.301 3.659 3.960 0.000 0.000 0.273 94 G HA3 -0.301 3.659 3.960 0.000 0.000 0.273 94 G C 0.272 175.201 174.900 0.049 0.000 1.055 94 G CA 0.181 45.306 45.100 0.041 0.000 0.851 94 G HN 0.322 nan 8.290 nan 0.000 0.500 95 R N 0.045 120.581 120.500 0.060 0.000 2.661 95 R HA 0.153 4.493 4.340 0.000 0.000 0.429 95 R C 0.426 176.763 176.300 0.062 0.000 1.044 95 R CA -0.077 56.067 56.100 0.074 0.000 1.065 95 R CB 0.269 30.653 30.300 0.140 0.000 1.377 95 R HN 0.307 nan 8.270 nan 0.000 0.600 96 T N 2.140 116.721 114.554 0.046 0.000 2.657 96 T HA -0.126 4.224 4.350 0.000 0.000 0.245 96 T C -0.019 174.687 174.700 0.009 0.000 1.021 96 T CA 0.888 63.016 62.100 0.047 0.000 1.155 96 T CB 0.228 69.112 68.868 0.027 0.000 1.022 96 T HN 0.155 nan 8.240 nan 0.000 0.477 97 L N 4.610 125.890 121.223 0.095 0.000 2.386 97 L HA 0.593 4.933 4.340 0.000 0.000 0.271 97 L C -1.483 175.584 176.870 0.328 0.000 0.993 97 L CA -0.816 54.103 54.840 0.133 0.000 0.819 97 L CB 1.324 43.478 42.059 0.159 0.000 1.294 97 L HN 0.456 nan 8.230 nan 0.000 0.414 98 Y N 3.536 123.901 120.300 0.109 0.000 2.361 98 Y HA 0.669 5.219 4.550 0.000 0.000 0.332 98 Y C 1.151 177.075 175.900 0.040 0.000 1.101 98 Y CA -1.067 57.073 58.100 0.066 0.000 1.137 98 Y CB 1.897 40.374 38.460 0.027 0.000 1.207 98 Y HN 0.751 nan 8.280 nan 0.000 0.463 99 G N 1.259 110.113 108.800 0.089 0.000 2.227 99 G HA2 -0.215 3.745 3.960 0.000 0.000 0.168 99 G HA3 -0.215 3.745 3.960 0.000 0.000 0.168 99 G C -0.110 174.455 174.900 -0.559 0.000 1.006 99 G CA -0.307 44.643 45.100 -0.250 0.000 0.684 99 G HN 0.483 nan 8.290 nan 0.000 0.489 100 F N 0.713 120.667 119.950 0.006 0.000 2.859 100 F HA 0.435 4.962 4.527 0.000 0.000 0.324 100 F C 1.751 177.516 175.800 -0.059 0.000 1.158 100 F CA 0.127 58.111 58.000 -0.026 0.000 1.147 100 F CB 1.076 40.059 39.000 -0.029 0.000 1.137 100 F HN 0.183 nan 8.300 nan 0.000 0.516 101 G N 0.665 109.499 108.800 0.057 0.000 3.424 101 G HA2 0.350 4.310 3.960 0.000 0.000 0.263 101 G HA3 0.350 4.310 3.960 0.000 0.000 0.263 101 G C 0.884 175.773 174.900 -0.018 0.000 1.310 101 G CA 0.165 45.265 45.100 0.000 0.000 1.089 101 G HN 0.380 nan 8.290 nan 0.000 0.534 102 G N 0.000 108.794 108.800 -0.010 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925