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 2vtx_1_D DATA FIRST_RESID 17 DATA SEQUENCE LIWGCELNEQ NKTFEFKVXX XXXXXXHQLA LRTVCLGDKA KDEFHIVEIV DATA SEQUENCE DQXXXXXKSV PIATLKPSIL PMATMVGIEL DPPVTFRLKA GSGPLYISGQ DATA SEQUENCE HV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.962 176.870 0.153 0.000 1.165 17 L CA 0.000 54.943 54.840 0.172 0.000 0.813 17 L CB 0.000 42.113 42.059 0.090 0.000 0.961 18 I N 0.809 121.439 120.570 0.099 0.000 2.815 18 I HA 0.208 4.378 4.170 0.000 0.000 0.291 18 I C -0.620 175.582 176.117 0.142 0.000 1.209 18 I CA 0.747 62.092 61.300 0.074 0.000 1.431 18 I CB 0.544 38.564 38.000 0.033 0.000 1.351 18 I HN 0.442 nan 8.210 nan 0.000 0.585 19 W N 6.595 127.804 121.300 -0.151 0.000 3.167 19 W HA 0.713 5.373 4.660 -0.000 0.000 0.324 19 W C -0.860 175.536 176.519 -0.205 0.000 1.230 19 W CA -0.412 56.834 57.345 -0.166 0.000 1.184 19 W CB 1.699 30.970 29.460 -0.315 0.000 1.414 19 W HN 0.727 nan 8.180 nan 0.000 0.551 20 G N 1.394 109.503 108.800 -1.152 0.000 2.673 20 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 20 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 20 G C -1.261 172.665 174.900 -1.623 0.000 1.450 20 G CA -0.339 43.945 45.100 -1.360 0.000 0.837 20 G HN 1.228 nan 8.290 nan 0.000 0.505 21 C N -0.822 117.660 119.300 -1.364 0.000 2.871 21 C HA 0.944 5.404 4.460 0.000 0.000 0.351 21 C C -0.296 174.470 174.990 -0.373 0.000 1.338 21 C CA -1.047 57.416 59.018 -0.926 0.000 1.686 21 C CB 1.558 28.563 27.740 -1.226 0.000 2.135 21 C HN 0.941 nan 8.230 nan 0.000 0.476 22 E N 0.683 120.772 120.200 -0.186 0.000 2.220 22 E HA 0.582 4.932 4.350 0.000 0.000 0.256 22 E C -1.339 175.236 176.600 -0.041 0.000 0.881 22 E CA -0.400 55.959 56.400 -0.067 0.000 0.766 22 E CB 0.852 30.571 29.700 0.032 0.000 1.187 22 E HN 0.710 nan 8.360 nan 0.000 0.419 23 L N 4.389 125.578 121.223 -0.058 0.000 2.334 23 L HA 0.523 4.863 4.340 0.000 0.000 0.277 23 L C 0.160 177.008 176.870 -0.037 0.000 1.075 23 L CA -0.675 54.171 54.840 0.010 0.000 0.804 23 L CB 0.543 42.629 42.059 0.046 0.000 1.174 23 L HN 0.659 nan 8.230 nan 0.000 0.438 24 N N -0.216 118.482 118.700 -0.003 0.000 3.522 24 N HA 0.105 4.845 4.740 0.000 0.000 0.328 24 N C 0.199 175.708 175.510 -0.002 0.000 1.623 24 N CA -0.828 52.213 53.050 -0.015 0.000 0.812 24 N CB 0.631 39.100 38.487 -0.029 0.000 2.008 24 N HN 0.477 nan 8.380 nan 0.000 0.601 25 E N -0.991 119.203 120.200 -0.010 0.000 2.072 25 E HA -0.163 4.187 4.350 0.000 0.000 0.191 25 E C 0.993 177.594 176.600 0.003 0.000 0.985 25 E CA 1.261 57.654 56.400 -0.011 0.000 0.801 25 E CB 0.079 29.767 29.700 -0.018 0.000 0.750 25 E HN 0.485 nan 8.360 nan 0.000 0.452 26 Q N 0.593 120.398 119.800 0.009 0.000 1.990 26 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 26 Q C 0.648 176.664 176.000 0.027 0.000 0.980 26 Q CA 0.945 56.758 55.803 0.017 0.000 0.832 26 Q CB -0.578 28.172 28.738 0.019 0.000 0.897 26 Q HN 0.229 nan 8.270 nan 0.000 0.427 27 N N 2.122 120.844 118.700 0.037 0.000 3.298 27 N HA 0.092 4.832 4.740 0.000 0.000 0.292 27 N C 0.214 175.769 175.510 0.075 0.000 1.271 27 N CA -0.011 53.076 53.050 0.062 0.000 1.184 27 N CB 0.519 39.054 38.487 0.080 0.000 1.452 27 N HN 0.223 nan 8.380 nan 0.000 0.534 28 K N -0.187 120.250 120.400 0.063 0.000 2.442 28 K HA -0.049 4.271 4.320 0.000 0.000 0.198 28 K C 1.021 177.690 176.600 0.115 0.000 1.042 28 K CA 0.665 56.995 56.287 0.071 0.000 0.958 28 K CB 0.168 32.697 32.500 0.048 0.000 0.766 28 K HN 0.398 nan 8.250 nan 0.000 0.474 29 T N -2.483 112.152 114.554 0.135 0.000 2.907 29 T HA 0.571 4.921 4.350 0.000 0.000 0.292 29 T C -1.154 173.703 174.700 0.262 0.000 1.043 29 T CA -0.895 61.314 62.100 0.182 0.000 1.003 29 T CB 1.452 70.388 68.868 0.113 0.000 1.084 29 T HN 0.043 nan 8.240 nan 0.000 0.483 30 F N 1.285 121.358 119.950 0.205 0.000 2.588 30 F HA 0.485 5.012 4.527 0.000 0.000 0.318 30 F C -1.251 174.748 175.800 0.333 0.000 1.155 30 F CA -0.660 57.495 58.000 0.258 0.000 0.967 30 F CB 1.813 40.982 39.000 0.282 0.000 1.236 30 F HN 0.797 nan 8.300 nan 0.000 0.455 31 E N 6.025 126.098 120.200 -0.212 0.000 2.145 31 E HA 0.286 4.636 4.350 0.000 0.000 0.270 31 E C -1.596 175.113 176.600 0.182 0.000 0.906 31 E CA -0.861 55.564 56.400 0.043 0.000 0.761 31 E CB 2.391 32.045 29.700 -0.078 0.000 1.116 31 E HN 0.456 nan 8.360 nan 0.000 0.408 32 F N 2.795 122.940 119.950 0.325 0.000 2.371 32 F HA 0.436 4.963 4.527 0.000 0.000 0.363 32 F C -0.357 175.541 175.800 0.164 0.000 1.122 32 F CA -0.709 57.532 58.000 0.401 0.000 1.129 32 F CB 0.381 39.610 39.000 0.382 0.000 1.173 32 F HN 0.444 nan 8.300 nan 0.000 0.489 33 K N 6.705 126.832 120.400 -0.456 0.000 2.425 33 K HA 0.819 5.139 4.320 0.000 0.000 0.259 33 K C 0.000 176.355 176.600 -0.408 0.000 0.978 33 K CA -0.112 55.987 56.287 -0.314 0.000 0.883 33 K CB 0.105 32.520 32.500 -0.141 0.000 1.110 33 K HN 1.150 nan 8.250 nan 0.000 0.436 44 Q N 0.617 120.508 119.800 0.152 0.000 3.182 44 Q HA -0.075 4.265 4.340 0.000 0.000 0.046 44 Q C -1.254 174.793 176.000 0.078 0.000 1.680 44 Q CA 0.435 56.309 55.803 0.120 0.000 0.262 44 Q CB -0.308 28.465 28.738 0.059 0.000 0.583 44 Q HN 0.853 nan 8.270 nan 0.000 0.322 45 L N 1.803 122.998 121.223 -0.047 0.000 2.341 45 L HA 0.800 5.140 4.340 0.000 0.000 0.278 45 L C -0.536 176.204 176.870 -0.216 0.000 1.005 45 L CA -0.412 54.237 54.840 -0.318 0.000 0.818 45 L CB 1.654 43.270 42.059 -0.737 0.000 1.259 45 L HN 0.760 nan 8.230 nan 0.000 0.418 46 A N 6.424 129.116 122.820 -0.213 0.000 2.256 46 A HA 0.539 4.859 4.320 0.000 0.000 0.317 46 A C -0.445 177.063 177.584 -0.127 0.000 1.318 46 A CA -0.552 51.414 52.037 -0.118 0.000 0.894 46 A CB 0.405 19.358 19.000 -0.079 0.000 1.165 46 A HN 0.713 nan 8.150 nan 0.000 0.525 47 L N 2.413 123.586 121.223 -0.083 0.000 2.461 47 L HA 0.258 4.598 4.340 0.000 0.000 0.272 47 L C 1.276 178.127 176.870 -0.032 0.000 1.197 47 L CA -0.617 54.191 54.840 -0.054 0.000 0.836 47 L CB 0.438 42.489 42.059 -0.014 0.000 1.105 47 L HN 0.778 nan 8.230 nan 0.000 0.477 48 R N 0.557 121.044 120.500 -0.022 0.000 2.125 48 R HA 0.249 4.589 4.340 0.000 0.000 0.195 48 R C 0.354 176.644 176.300 -0.016 0.000 1.138 48 R CA 0.899 56.988 56.100 -0.019 0.000 1.123 48 R CB 0.051 30.340 30.300 -0.019 0.000 1.049 48 R HN 0.824 nan 8.270 nan 0.000 0.503 49 T N -2.267 112.275 114.554 -0.021 0.000 2.843 49 T HA 0.647 4.997 4.350 0.000 0.000 0.302 49 T C -0.888 173.798 174.700 -0.024 0.000 1.232 49 T CA -0.746 61.343 62.100 -0.019 0.000 1.009 49 T CB 2.083 70.939 68.868 -0.021 0.000 1.254 49 T HN -0.162 nan 8.240 nan 0.000 0.504 50 V N 1.164 121.071 119.914 -0.013 0.000 2.588 50 V HA 0.760 4.880 4.120 0.000 0.000 0.304 50 V C 0.163 176.258 176.094 0.002 0.000 1.042 50 V CA -0.688 61.604 62.300 -0.013 0.000 0.877 50 V CB 0.942 32.760 31.823 -0.009 0.000 0.996 50 V HN 1.491 nan 8.190 nan 0.000 0.425 51 C N 4.092 123.408 119.300 0.027 0.000 3.173 51 C HA 0.830 5.290 4.460 0.000 0.000 0.310 51 C C -0.785 174.225 174.990 0.033 0.000 1.306 51 C CA -1.070 57.969 59.018 0.035 0.000 1.426 51 C CB 0.757 28.528 27.740 0.052 0.000 1.800 51 C HN 0.780 nan 8.230 nan 0.000 0.470 52 L N 1.989 123.191 121.223 -0.035 0.000 2.375 52 L HA 0.732 5.072 4.340 0.000 0.000 0.268 52 L C 1.048 177.910 176.870 -0.014 0.000 1.058 52 L CA 0.001 54.753 54.840 -0.147 0.000 0.803 52 L CB 1.014 42.912 42.059 -0.269 0.000 1.212 52 L HN 1.068 nan 8.230 nan 0.000 0.451 53 G N -0.569 108.185 108.800 -0.076 0.000 2.477 53 G HA2 0.226 4.186 3.960 0.000 0.000 0.304 53 G HA3 0.226 4.186 3.960 0.000 0.000 0.304 53 G C 0.223 175.138 174.900 0.026 0.000 1.175 53 G CA -0.373 44.803 45.100 0.127 0.000 0.907 53 G HN 0.793 nan 8.290 nan 0.000 0.509 54 D N -0.602 119.825 120.400 0.045 0.000 2.392 54 D HA -0.021 4.619 4.640 0.000 0.000 0.228 54 D C 0.927 177.224 176.300 -0.005 0.000 1.003 54 D CA 0.552 54.556 54.000 0.008 0.000 0.917 54 D CB 0.352 41.158 40.800 0.009 0.000 0.890 54 D HN 0.211 nan 8.370 nan 0.000 0.532 55 K N -0.134 120.263 120.400 -0.004 0.000 2.483 55 K HA 0.356 4.676 4.320 0.000 0.000 0.206 55 K C 0.307 176.902 176.600 -0.008 0.000 1.086 55 K CA -0.385 55.899 56.287 -0.005 0.000 1.052 55 K CB 1.109 33.612 32.500 0.004 0.000 0.904 55 K HN 0.162 nan 8.250 nan 0.000 0.557 56 A N 1.808 124.613 122.820 -0.025 0.000 2.520 56 A HA 0.071 4.391 4.320 0.000 0.000 0.235 56 A C 0.299 177.897 177.584 0.024 0.000 1.065 56 A CA 0.365 52.407 52.037 0.008 0.000 0.764 56 A CB 0.215 19.158 19.000 -0.096 0.000 1.002 56 A HN 0.156 nan 8.150 nan 0.000 0.502 57 K N 0.103 120.550 120.400 0.077 0.000 2.120 57 K HA 0.134 4.454 4.320 0.000 0.000 0.245 57 K C -0.366 176.259 176.600 0.042 0.000 1.024 57 K CA -0.328 55.981 56.287 0.037 0.000 0.906 57 K CB 0.436 32.950 32.500 0.024 0.000 1.051 57 K HN 0.685 nan 8.250 nan 0.000 0.491 58 D N 2.521 122.910 120.400 -0.019 0.000 2.619 58 D HA 0.013 4.653 4.640 0.000 0.000 0.224 58 D C -0.910 175.321 176.300 -0.115 0.000 1.133 58 D CA -0.020 53.937 54.000 -0.072 0.000 1.017 58 D CB -0.349 40.404 40.800 -0.079 0.000 1.077 58 D HN 0.467 nan 8.370 nan 0.000 0.503 59 E N -0.331 119.828 120.200 -0.070 0.000 2.449 59 E HA 0.317 4.667 4.350 0.000 0.000 0.278 59 E C -0.808 175.737 176.600 -0.092 0.000 0.992 59 E CA -1.036 55.273 56.400 -0.153 0.000 0.807 59 E CB 0.379 30.048 29.700 -0.052 0.000 1.350 59 E HN -0.063 nan 8.360 nan 0.000 0.462 60 F N 1.579 121.600 119.950 0.117 0.000 2.571 60 F HA 0.148 4.675 4.527 -0.000 0.000 0.384 60 F C 0.322 176.210 175.800 0.147 0.000 1.058 60 F CA 0.364 58.442 58.000 0.131 0.000 1.200 60 F CB 0.181 39.215 39.000 0.057 0.000 1.077 60 F HN 0.358 nan 8.300 nan 0.000 0.558 61 H N 3.899 123.067 119.070 0.162 0.000 2.472 61 H HA 0.650 5.206 4.556 0.000 0.000 0.338 61 H C -0.232 175.161 175.328 0.108 0.000 1.133 61 H CA -0.744 55.359 56.048 0.092 0.000 1.216 61 H CB 1.240 31.020 29.762 0.031 0.000 1.497 61 H HN 0.412 nan 8.280 nan 0.000 0.500 62 I N 2.291 122.958 120.570 0.163 0.000 2.619 62 I HA 0.314 4.484 4.170 0.000 0.000 0.292 62 I C -0.944 175.236 176.117 0.105 0.000 1.100 62 I CA -1.112 60.261 61.300 0.122 0.000 1.043 62 I CB 2.510 40.560 38.000 0.084 0.000 1.239 62 I HN 0.293 nan 8.210 nan 0.000 0.420 63 V N 6.445 126.425 119.914 0.109 0.000 2.531 63 V HA 0.600 4.720 4.120 0.000 0.000 0.301 63 V C -0.830 175.346 176.094 0.137 0.000 1.034 63 V CA 0.011 62.388 62.300 0.128 0.000 0.865 63 V CB 1.882 33.786 31.823 0.135 0.000 0.995 63 V HN 0.911 nan 8.190 nan 0.000 0.424 64 E N 6.156 126.442 120.200 0.144 0.000 2.299 64 E HA 0.615 4.965 4.350 0.000 0.000 0.265 64 E C -1.212 175.469 176.600 0.134 0.000 0.911 64 E CA -1.150 55.321 56.400 0.118 0.000 0.789 64 E CB 2.866 32.610 29.700 0.073 0.000 1.246 64 E HN 0.655 nan 8.360 nan 0.000 0.427 65 I N 2.215 122.832 120.570 0.079 0.000 2.315 65 I HA 0.179 4.349 4.170 0.000 0.000 0.291 65 I C -0.696 175.396 176.117 -0.041 0.000 1.006 65 I CA -0.959 60.329 61.300 -0.020 0.000 1.265 65 I CB 1.570 39.555 38.000 -0.024 0.000 1.387 65 I HN 0.357 nan 8.210 nan 0.000 0.475 66 V N 5.813 125.682 119.914 -0.075 0.000 2.439 66 V HA 0.359 4.479 4.120 0.000 0.000 0.282 66 V C -0.316 175.741 176.094 -0.061 0.000 1.039 66 V CA -0.544 61.728 62.300 -0.046 0.000 0.913 66 V CB 1.616 33.426 31.823 -0.021 0.000 0.983 66 V HN 0.574 nan 8.190 nan 0.000 0.460 67 D N 2.194 122.571 120.400 -0.038 0.000 2.340 67 D HA 0.595 5.235 4.640 0.000 0.000 0.240 67 D C 0.417 176.703 176.300 -0.023 0.000 1.001 67 D CA 0.018 53.998 54.000 -0.034 0.000 0.888 67 D CB 1.833 42.617 40.800 -0.027 0.000 1.310 67 D HN 0.733 nan 8.370 nan 0.000 0.474 75 S N 1.261 116.961 115.700 0.000 0.000 2.672 75 S HA 0.577 5.047 4.470 0.000 0.000 0.291 75 S C -1.070 173.536 174.600 0.011 0.000 1.145 75 S CA -0.523 57.681 58.200 0.007 0.000 1.013 75 S CB 2.338 65.544 63.200 0.011 0.000 1.017 75 S HN 0.100 nan 8.310 nan 0.000 0.487 76 V N 5.309 125.233 119.914 0.018 0.000 2.439 76 V HA 0.348 4.468 4.120 0.000 0.000 0.277 76 V C -2.626 173.492 176.094 0.040 0.000 1.008 76 V CA -1.990 60.323 62.300 0.023 0.000 0.846 76 V CB 1.433 33.267 31.823 0.019 0.000 1.031 76 V HN 0.570 nan 8.190 nan 0.000 0.441 77 P HA 0.222 nan 4.420 nan 0.000 0.264 77 P C 0.666 177.998 177.300 0.053 0.000 1.193 77 P CA 0.280 63.409 63.100 0.049 0.000 0.763 77 P CB 0.697 32.417 31.700 0.033 0.000 0.810 78 I N 0.392 121.005 120.570 0.073 0.000 4.471 78 I HA 0.581 4.751 4.170 0.000 0.000 0.326 78 I C 0.276 176.432 176.117 0.065 0.000 1.300 78 I CA -0.099 61.244 61.300 0.072 0.000 1.237 78 I CB 0.622 38.681 38.000 0.098 0.000 1.195 78 I HN 0.151 nan 8.210 nan 0.000 0.427 79 A N 0.831 123.694 122.820 0.072 0.000 2.455 79 A HA 0.795 5.115 4.320 0.000 0.000 0.300 79 A C -0.649 176.981 177.584 0.078 0.000 1.040 79 A CA -0.341 51.735 52.037 0.066 0.000 0.697 79 A CB 1.253 20.290 19.000 0.063 0.000 1.265 79 A HN 0.129 nan 8.150 nan 0.000 0.407 80 T N 3.038 117.639 114.554 0.077 0.000 2.770 80 T HA 0.651 5.001 4.350 0.000 0.000 0.283 80 T C -0.374 174.420 174.700 0.157 0.000 0.988 80 T CA -0.070 62.101 62.100 0.119 0.000 0.957 80 T CB 0.271 69.179 68.868 0.067 0.000 0.930 80 T HN 0.490 nan 8.240 nan 0.000 0.443 81 L N 2.306 123.650 121.223 0.201 0.000 2.303 81 L HA 0.786 5.126 4.340 0.000 0.000 0.256 81 L C -0.510 176.444 176.870 0.141 0.000 1.034 81 L CA -1.196 53.724 54.840 0.133 0.000 0.832 81 L CB 2.447 44.518 42.059 0.020 0.000 1.403 81 L HN 0.465 nan 8.230 nan 0.000 0.419 82 K N 0.803 121.201 120.400 -0.003 0.000 2.582 82 K HA 0.276 4.596 4.320 0.000 0.000 0.259 82 K C -2.591 173.922 176.600 -0.145 0.000 0.973 82 K CA -1.016 55.184 56.287 -0.145 0.000 0.880 82 K CB 2.551 34.816 32.500 -0.391 0.000 1.310 82 K HN 0.039 nan 8.250 nan 0.000 0.443 83 P HA -0.224 nan 4.420 nan 0.000 0.216 83 P C 0.665 177.913 177.300 -0.086 0.000 1.154 83 P CA 1.628 64.653 63.100 -0.124 0.000 0.865 83 P CB 0.225 31.854 31.700 -0.118 0.000 0.789 84 S N -3.142 112.502 115.700 -0.093 0.000 2.556 84 S HA 0.126 4.596 4.470 0.000 0.000 0.216 84 S C 1.350 175.923 174.600 -0.046 0.000 0.970 84 S CA 0.000 58.162 58.200 -0.064 0.000 0.912 84 S CB -0.521 62.639 63.200 -0.067 0.000 0.790 84 S HN -0.088 nan 8.310 nan 0.000 0.504 85 I N -0.154 120.389 120.570 -0.045 0.000 3.518 85 I HA 0.488 4.658 4.170 0.000 0.000 0.260 85 I C -0.173 175.954 176.117 0.017 0.000 1.148 85 I CA 0.163 61.465 61.300 0.003 0.000 1.440 85 I CB -0.452 37.579 38.000 0.052 0.000 1.485 85 I HN 0.343 nan 8.210 nan 0.000 0.456 86 L N 3.642 124.873 121.223 0.012 0.000 2.617 86 L HA 0.468 4.808 4.340 0.000 0.000 0.259 86 L C -2.539 174.327 176.870 -0.006 0.000 0.995 86 L CA -0.815 54.036 54.840 0.018 0.000 0.899 86 L CB 1.833 43.922 42.059 0.050 0.000 1.181 86 L HN -0.169 nan 8.230 nan 0.000 0.437 87 P HA 0.173 nan 4.420 nan 0.000 0.261 87 P C -0.448 176.831 177.300 -0.035 0.000 1.352 87 P CA 0.114 63.185 63.100 -0.047 0.000 0.891 87 P CB 0.096 31.765 31.700 -0.050 0.000 1.383 88 M N -2.895 116.697 119.600 -0.014 0.000 2.833 88 M HA 0.819 5.299 4.480 0.000 0.000 0.270 88 M C -2.248 174.053 176.300 0.002 0.000 1.209 88 M CA -1.062 54.234 55.300 -0.008 0.000 0.826 88 M CB 2.011 34.607 32.600 -0.007 0.000 1.657 88 M HN -0.245 nan 8.290 nan 0.000 0.492 89 A N 0.361 123.183 122.820 0.004 0.000 2.594 89 A HA 0.830 5.150 4.320 0.000 0.000 0.295 89 A C -1.097 176.489 177.584 0.003 0.000 1.071 89 A CA -0.676 51.365 52.037 0.008 0.000 0.685 89 A CB 1.990 21.000 19.000 0.016 0.000 1.285 89 A HN 0.787 nan 8.150 nan 0.000 0.405 90 T N 3.698 118.254 114.554 0.003 0.000 2.767 90 T HA 0.501 4.851 4.350 0.000 0.000 0.288 90 T C 0.039 174.741 174.700 0.003 0.000 0.963 90 T CA -0.208 61.892 62.100 -0.000 0.000 1.019 90 T CB 0.321 69.188 68.868 -0.002 0.000 0.923 90 T HN 0.513 nan 8.240 nan 0.000 0.468 91 M N 3.618 123.219 119.600 0.001 0.000 2.264 91 M HA 0.488 4.968 4.480 0.000 0.000 0.352 91 M C -0.638 175.663 176.300 0.002 0.000 1.173 91 M CA -0.788 54.515 55.300 0.006 0.000 1.075 91 M CB 1.184 33.790 32.600 0.010 0.000 1.621 91 M HN 0.212 nan 8.290 nan 0.000 0.457 92 V N 1.445 121.362 119.914 0.005 0.000 2.531 92 V HA 0.647 4.767 4.120 0.000 0.000 0.301 92 V C 0.824 176.920 176.094 0.005 0.000 1.034 92 V CA 0.119 62.420 62.300 0.003 0.000 0.865 92 V CB 1.613 33.438 31.823 0.003 0.000 0.995 92 V HN 1.113 nan 8.190 nan 0.000 0.424 93 G N 4.832 113.633 108.800 0.001 0.000 2.184 93 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 93 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 93 G C 0.161 175.063 174.900 0.004 0.000 0.975 93 G CA 0.275 45.377 45.100 0.002 0.000 0.642 93 G HN 0.649 nan 8.290 nan 0.000 0.536 94 I N 1.417 121.990 120.570 0.006 0.000 2.294 94 I HA 0.356 4.526 4.170 0.000 0.000 0.295 94 I C 0.171 176.287 176.117 -0.001 0.000 1.098 94 I CA -0.055 61.253 61.300 0.013 0.000 1.277 94 I CB 0.883 38.903 38.000 0.033 0.000 1.434 94 I HN 0.092 nan 8.210 nan 0.000 0.498 95 E N 6.775 126.974 120.200 -0.003 0.000 2.145 95 E HA 0.584 4.934 4.350 0.000 0.000 0.270 95 E C -1.165 175.434 176.600 -0.003 0.000 0.906 95 E CA -0.460 55.933 56.400 -0.013 0.000 0.761 95 E CB 1.682 31.378 29.700 -0.007 0.000 1.116 95 E HN 0.467 nan 8.360 nan 0.000 0.408 96 L N 2.742 123.959 121.223 -0.011 0.000 2.346 96 L HA 0.465 4.805 4.340 0.000 0.000 0.276 96 L C -0.491 176.414 176.870 0.058 0.000 1.006 96 L CA -1.135 53.713 54.840 0.014 0.000 0.817 96 L CB 1.681 43.745 42.059 0.008 0.000 1.272 96 L HN 0.362 nan 8.230 nan 0.000 0.421 97 D N 3.605 124.043 120.400 0.062 0.000 2.317 97 D HA 0.257 4.897 4.640 0.000 0.000 0.252 97 D C -2.199 174.164 176.300 0.105 0.000 1.174 97 D CA -1.055 52.993 54.000 0.079 0.000 0.866 97 D CB 1.361 42.184 40.800 0.038 0.000 1.127 97 D HN 0.165 nan 8.370 nan 0.000 0.467 98 P HA 0.113 nan 4.420 nan 0.000 0.268 98 P C -2.287 175.008 177.300 -0.008 0.000 1.208 98 P CA -0.882 62.245 63.100 0.045 0.000 0.777 98 P CB -0.279 31.334 31.700 -0.145 0.000 0.875 99 P HA 0.216 nan 4.420 nan 0.000 0.277 99 P C -1.152 176.158 177.300 0.017 0.000 1.240 99 P CA -0.144 62.944 63.100 -0.019 0.000 0.798 99 P CB 0.735 32.413 31.700 -0.037 0.000 0.979 100 V N -2.335 117.607 119.914 0.047 0.000 2.932 100 V HA 0.618 4.738 4.120 0.000 0.000 0.307 100 V C -0.460 175.556 176.094 -0.130 0.000 1.147 100 V CA -0.588 61.665 62.300 -0.079 0.000 0.951 100 V CB 1.650 33.374 31.823 -0.165 0.000 1.031 100 V HN 0.529 nan 8.190 nan 0.000 0.426 101 T N 3.405 117.844 114.554 -0.193 0.000 2.888 101 T HA 0.764 5.114 4.350 0.000 0.000 0.284 101 T C -0.944 173.590 174.700 -0.278 0.000 1.017 101 T CA -0.034 61.997 62.100 -0.116 0.000 1.022 101 T CB 1.180 70.047 68.868 -0.002 0.000 1.013 101 T HN 0.505 nan 8.240 nan 0.000 0.465 102 F N 1.977 122.061 119.950 0.224 0.000 2.427 102 F HA 0.575 5.102 4.527 -0.000 0.000 0.346 102 F C 0.709 176.598 175.800 0.149 0.000 1.120 102 F CA -0.940 57.171 58.000 0.185 0.000 1.033 102 F CB 1.252 40.388 39.000 0.225 0.000 1.126 102 F HN 0.164 nan 8.300 nan 0.000 0.462 103 R N 2.819 123.463 120.500 0.240 0.000 2.494 103 R HA 0.503 4.843 4.340 0.000 0.000 0.305 103 R C -1.003 175.383 176.300 0.144 0.000 0.959 103 R CA -1.092 55.108 56.100 0.167 0.000 0.864 103 R CB 1.239 31.600 30.300 0.102 0.000 1.159 103 R HN 0.644 nan 8.270 nan 0.000 0.446 104 L N 5.296 126.589 121.223 0.115 0.000 2.388 104 L HA 0.069 4.409 4.340 0.000 0.000 0.252 104 L C 1.432 178.330 176.870 0.046 0.000 1.357 104 L CA 0.725 55.610 54.840 0.076 0.000 1.214 104 L CB -0.264 41.826 42.059 0.051 0.000 1.392 104 L HN 0.711 nan 8.230 nan 0.000 0.432 105 K N 2.186 122.618 120.400 0.053 0.000 2.127 105 K HA -0.089 4.231 4.320 0.000 0.000 0.208 105 K C 0.419 177.026 176.600 0.012 0.000 1.047 105 K CA 1.387 57.695 56.287 0.035 0.000 0.927 105 K CB 0.152 32.677 32.500 0.041 0.000 0.716 105 K HN 0.616 nan 8.250 nan 0.000 0.450 106 A N -0.511 122.309 122.820 -0.000 0.000 2.520 106 A HA 0.608 4.928 4.320 0.000 0.000 0.298 106 A C -0.539 176.963 177.584 -0.136 0.000 1.051 106 A CA -0.175 51.843 52.037 -0.031 0.000 0.690 106 A CB 1.813 20.825 19.000 0.020 0.000 1.281 106 A HN 0.459 nan 8.150 nan 0.000 0.402 107 G N -0.023 108.634 108.800 -0.239 0.000 2.587 107 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 107 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 107 G C 0.576 175.214 174.900 -0.437 0.000 1.236 107 G CA 0.382 45.133 45.100 -0.582 0.000 0.820 107 G HN 2.127 nan 8.290 nan 0.000 0.645 108 S N 0.134 115.593 115.700 -0.402 0.000 2.458 108 S HA 0.492 4.962 4.470 0.000 0.000 0.223 108 S C 2.011 176.597 174.600 -0.022 0.000 1.019 108 S CA 1.362 59.486 58.200 -0.126 0.000 0.937 108 S CB -0.115 63.059 63.200 -0.043 0.000 0.788 108 S HN 2.916 nan 8.310 nan 0.000 0.511 109 G N 1.482 110.365 108.800 0.138 0.000 2.760 109 G HA2 -0.091 3.869 3.960 0.000 0.000 0.246 109 G HA3 -0.091 3.869 3.960 0.000 0.000 0.246 109 G C -3.262 171.656 174.900 0.030 0.000 1.359 109 G CA -0.667 44.499 45.100 0.110 0.000 0.861 109 G HN 0.421 nan 8.290 nan 0.000 0.541 110 P HA 0.428 nan 4.420 nan 0.000 0.267 110 P C -0.045 176.962 177.300 -0.488 0.000 1.205 110 P CA -0.033 62.870 63.100 -0.328 0.000 0.765 110 P CB 0.823 32.273 31.700 -0.417 0.000 0.828 111 L N 4.724 125.674 121.223 -0.454 0.000 2.362 111 L HA 0.528 4.868 4.340 0.000 0.000 0.275 111 L C -1.421 175.177 176.870 -0.453 0.000 0.998 111 L CA -0.872 53.722 54.840 -0.410 0.000 0.820 111 L CB 0.998 42.998 42.059 -0.099 0.000 1.270 111 L HN 0.276 nan 8.230 nan 0.000 0.415 112 Y N 5.079 125.315 120.300 -0.107 0.000 2.360 112 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 112 Y C 0.061 175.839 175.900 -0.203 0.000 1.039 112 Y CA -0.765 57.231 58.100 -0.174 0.000 1.109 112 Y CB 1.766 40.128 38.460 -0.163 0.000 1.201 112 Y HN 0.389 nan 8.280 nan 0.000 0.458 113 I N 2.751 123.230 120.570 -0.151 0.000 2.493 113 I HA 0.477 4.647 4.170 0.000 0.000 0.298 113 I C -0.360 175.614 176.117 -0.238 0.000 0.998 113 I CA -0.672 60.501 61.300 -0.212 0.000 1.137 113 I CB 2.036 39.814 38.000 -0.371 0.000 1.310 113 I HN 0.629 nan 8.210 nan 0.000 0.445 114 S N 3.232 118.868 115.700 -0.107 0.000 2.638 114 S HA 0.990 5.460 4.470 0.000 0.000 0.302 114 S C -0.436 174.230 174.600 0.111 0.000 1.096 114 S CA -0.655 57.512 58.200 -0.054 0.000 0.953 114 S CB 2.453 65.612 63.200 -0.069 0.000 1.107 114 S HN 0.990 nan 8.310 nan 0.000 0.503 115 G N -0.164 108.767 108.800 0.218 0.000 2.550 115 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 115 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 115 G C -2.286 172.598 174.900 -0.027 0.000 1.402 115 G CA -0.745 44.406 45.100 0.084 0.000 0.784 115 G HN 0.737 nan 8.290 nan 0.000 0.482 116 Q N 0.068 119.755 119.800 -0.189 0.000 2.268 116 Q HA 0.238 4.578 4.340 0.000 0.000 0.266 116 Q C -1.177 174.673 176.000 -0.250 0.000 1.006 116 Q CA -0.893 54.803 55.803 -0.178 0.000 0.824 116 Q CB 2.135 30.838 28.738 -0.058 0.000 1.306 116 Q HN 0.679 nan 8.270 nan 0.000 0.424 117 H N 1.065 120.108 119.070 -0.045 0.000 2.964 117 H HA 0.235 4.791 4.556 0.000 0.000 0.328 117 H C 0.236 175.556 175.328 -0.014 0.000 1.030 117 H CA 0.554 56.582 56.048 -0.034 0.000 1.445 117 H CB 0.186 29.967 29.762 0.032 0.000 1.449 117 H HN 0.598 nan 8.280 nan 0.000 0.581 118 V N 0.000 119.969 119.914 0.091 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.330 62.300 0.049 0.000 1.235 118 V CB 0.000 31.831 31.823 0.013 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556