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 3jyw_1_9 DATA FIRST_RESID 11 DATA SEQUENCE TGKYGVRYGS SLRRQVKKLE IQQHARYDCS FCGKKTVKRG AAGIWTCSCC DATA SEQUENCE KKTVAGGAYT VSTAAAATVR ST 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 11 T HA 0.000 nan 4.350 nan 0.000 0.000 11 T C 0.000 174.713 174.700 0.021 0.000 0.000 11 T CA 0.000 62.038 62.100 -0.104 0.000 0.000 11 T CB 0.000 68.822 68.868 -0.076 0.000 0.000 12 G N 2.334 111.125 108.800 -0.015 0.000 2.505 12 G HA2 0.002 3.962 3.960 -0.001 0.000 0.214 12 G HA3 0.002 3.962 3.960 -0.001 0.000 0.214 12 G C 0.364 175.294 174.900 0.050 0.000 1.237 12 G CA 0.400 45.512 45.100 0.020 0.000 0.802 12 G HN 0.395 nan 8.290 nan 0.000 0.549 13 K N 0.592 121.008 120.400 0.026 0.000 2.336 13 K HA 0.402 4.722 4.320 -0.001 0.000 0.290 13 K C -0.641 176.087 176.600 0.213 0.000 1.067 13 K CA 0.202 56.541 56.287 0.088 0.000 0.962 13 K CB 0.240 32.775 32.500 0.059 0.000 1.008 13 K HN 0.667 nan 8.250 nan 0.000 0.467 14 Y N 0.363 120.711 120.300 0.080 0.000 2.699 14 Y HA -0.207 4.343 4.550 0.000 0.000 0.292 14 Y C 1.255 177.217 175.900 0.103 0.000 0.883 14 Y CA -0.105 58.075 58.100 0.133 0.000 1.157 14 Y CB -0.417 38.149 38.460 0.177 0.000 1.295 14 Y HN 0.823 nan 8.280 nan 0.000 0.492 15 G N 1.319 110.276 108.800 0.262 0.000 2.591 15 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.298 15 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.298 15 G C 0.568 175.549 174.900 0.135 0.000 1.195 15 G CA 0.760 45.949 45.100 0.149 0.000 0.989 15 G HN 0.485 nan 8.290 nan 0.000 0.551 16 V N 2.112 122.076 119.914 0.082 0.000 3.041 16 V HA 0.088 4.207 4.120 -0.001 0.000 0.260 16 V C 1.827 177.948 176.094 0.045 0.000 1.105 16 V CA 1.969 64.305 62.300 0.060 0.000 1.125 16 V CB -0.513 31.330 31.823 0.033 0.000 0.730 16 V HN 0.515 nan 8.190 nan 0.000 0.479 17 R N -0.370 120.140 120.500 0.016 0.000 2.640 17 R HA 0.290 4.629 4.340 -0.001 0.000 0.270 17 R C -0.516 175.789 176.300 0.009 0.000 1.024 17 R CA 0.307 56.346 56.100 -0.102 0.000 1.085 17 R CB -0.180 29.958 30.300 -0.271 0.000 0.963 17 R HN 0.330 nan 8.270 nan 0.000 0.426 18 Y N -1.927 118.314 120.300 -0.099 0.000 2.500 18 Y HA -0.222 4.328 4.550 -0.000 0.000 0.115 18 Y C 0.792 176.670 175.900 -0.036 0.000 1.696 18 Y CA 0.807 58.855 58.100 -0.086 0.000 1.423 18 Y CB -1.352 37.033 38.460 -0.125 0.000 2.068 18 Y HN 0.775 nan 8.280 nan 0.000 0.253 19 G N -0.852 108.059 108.800 0.185 0.000 3.175 19 G HA2 0.455 4.415 3.960 -0.001 0.000 0.255 19 G HA3 0.455 4.415 3.960 -0.001 0.000 0.255 19 G C 0.644 175.589 174.900 0.075 0.000 1.352 19 G CA -0.110 45.048 45.100 0.098 0.000 1.037 19 G HN 0.888 nan 8.290 nan 0.000 0.556 20 S N -0.615 115.114 115.700 0.048 0.000 2.372 20 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 20 S C 2.661 177.273 174.600 0.020 0.000 1.044 20 S CA 2.949 61.169 58.200 0.033 0.000 1.050 20 S CB -0.630 62.585 63.200 0.025 0.000 0.901 20 S HN 0.914 nan 8.310 nan 0.000 0.447 21 S N 0.473 116.180 115.700 0.012 0.000 2.402 21 S HA 0.041 4.511 4.470 -0.001 0.000 0.229 21 S C 1.771 176.351 174.600 -0.034 0.000 1.021 21 S CA 0.863 59.060 58.200 -0.005 0.000 0.974 21 S CB -0.293 62.905 63.200 -0.003 0.000 0.800 21 S HN 0.443 nan 8.310 nan 0.000 0.484 22 L N 2.323 123.503 121.223 -0.071 0.000 2.356 22 L HA 0.271 4.611 4.340 -0.001 0.000 0.193 22 L C 2.781 179.566 176.870 -0.141 0.000 1.087 22 L CA 1.396 56.112 54.840 -0.207 0.000 0.817 22 L CB -0.835 40.926 42.059 -0.498 0.000 1.035 22 L HN 0.439 nan 8.230 nan 0.000 0.482 23 R N -0.288 120.180 120.500 -0.052 0.000 2.091 23 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 23 R C 1.891 178.263 176.300 0.120 0.000 1.136 23 R CA 1.039 57.217 56.100 0.130 0.000 0.959 23 R CB -0.523 29.896 30.300 0.198 0.000 0.856 23 R HN 0.253 nan 8.270 nan 0.000 0.437 24 R N 0.706 121.242 120.500 0.060 0.000 2.090 24 R HA 0.013 4.352 4.340 -0.001 0.000 0.228 24 R C 2.169 178.482 176.300 0.023 0.000 1.110 24 R CA 1.064 57.188 56.100 0.041 0.000 0.973 24 R CB -0.366 29.951 30.300 0.028 0.000 0.869 24 R HN 0.437 nan 8.270 nan 0.000 0.440 25 Q N 0.296 120.103 119.800 0.011 0.000 2.398 25 Q HA 0.073 4.412 4.340 -0.001 0.000 0.204 25 Q C 2.016 178.012 176.000 -0.006 0.000 0.932 25 Q CA 0.455 56.257 55.803 -0.002 0.000 0.916 25 Q CB 0.301 29.034 28.738 -0.009 0.000 1.024 25 Q HN 0.101 nan 8.270 nan 0.000 0.504 26 V N 0.833 120.747 119.914 0.001 0.000 2.871 26 V HA -0.153 3.966 4.120 -0.001 0.000 0.256 26 V C 2.153 178.207 176.094 -0.067 0.000 1.082 26 V CA 1.191 63.478 62.300 -0.021 0.000 1.105 26 V CB -0.223 31.607 31.823 0.012 0.000 0.713 26 V HN 0.139 nan 8.190 nan 0.000 0.473 27 K N 0.965 121.328 120.400 -0.062 0.000 2.283 27 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 27 K C 1.849 178.398 176.600 -0.086 0.000 1.048 27 K CA 1.205 57.448 56.287 -0.073 0.000 0.948 27 K CB -0.124 32.352 32.500 -0.040 0.000 0.742 27 K HN 0.418 nan 8.250 nan 0.000 0.458 28 K N -0.364 120.004 120.400 -0.053 0.000 2.459 28 K HA -0.014 4.305 4.320 -0.001 0.000 0.193 28 K C 1.332 177.910 176.600 -0.037 0.000 1.030 28 K CA 0.379 56.639 56.287 -0.044 0.000 1.026 28 K CB 0.143 32.630 32.500 -0.023 0.000 0.809 28 K HN 0.062 nan 8.250 nan 0.000 0.504 29 L N 1.009 122.213 121.223 -0.033 0.000 2.316 29 L HA 0.070 4.409 4.340 -0.001 0.000 0.207 29 L C 1.708 178.570 176.870 -0.012 0.000 1.070 29 L CA 1.418 56.260 54.840 0.003 0.000 0.820 29 L CB 0.164 42.241 42.059 0.030 0.000 0.992 29 L HN -0.007 nan 8.230 nan 0.000 0.466 30 E N -0.082 120.069 120.200 -0.082 0.000 2.072 30 E HA -0.235 4.114 4.350 -0.001 0.000 0.191 30 E C 2.234 178.564 176.600 -0.450 0.000 0.985 30 E CA 1.587 57.905 56.400 -0.137 0.000 0.801 30 E CB -0.239 29.409 29.700 -0.088 0.000 0.750 30 E HN 0.567 nan 8.360 nan 0.000 0.452 31 I N 1.777 122.029 120.570 -0.530 0.000 2.264 31 I HA -0.330 3.840 4.170 -0.001 0.000 0.248 31 I C 2.276 178.290 176.117 -0.173 0.000 1.111 31 I CA 1.537 62.499 61.300 -0.563 0.000 1.382 31 I CB -0.054 37.797 38.000 -0.247 0.000 1.060 31 I HN 0.158 nan 8.210 nan 0.000 0.418 32 Q N -0.284 119.509 119.800 -0.011 0.000 2.403 32 Q HA -0.149 4.191 4.340 -0.001 0.000 0.203 32 Q C 1.776 177.964 176.000 0.313 0.000 0.932 32 Q CA 0.425 56.319 55.803 0.151 0.000 0.945 32 Q CB -0.017 28.781 28.738 0.099 0.000 1.045 32 Q HN 0.621 nan 8.270 nan 0.000 0.511 33 Q N -0.334 119.634 119.800 0.281 0.000 2.350 33 Q HA 0.043 4.383 4.340 -0.001 0.000 0.225 33 Q C 0.842 177.023 176.000 0.301 0.000 0.878 33 Q CA -0.022 56.043 55.803 0.437 0.000 0.935 33 Q CB 0.393 29.306 28.738 0.292 0.000 1.099 33 Q HN 0.604 nan 8.270 nan 0.000 0.527 34 H N 0.145 119.261 119.070 0.076 0.000 2.879 34 H HA 0.128 4.683 4.556 -0.001 0.000 0.308 34 H C 0.685 175.886 175.328 -0.211 0.000 1.017 34 H CA -0.033 55.972 56.048 -0.071 0.000 1.176 34 H CB -0.102 29.638 29.762 -0.036 0.000 1.562 34 H HN 0.283 nan 8.280 nan 0.000 0.765 35 A N 1.475 124.260 122.820 -0.058 0.000 2.492 35 A HA 0.000 4.320 4.320 -0.001 0.000 0.236 35 A C 0.203 177.351 177.584 -0.727 0.000 1.078 35 A CA -0.241 51.633 52.037 -0.272 0.000 0.773 35 A CB 0.197 19.173 19.000 -0.040 0.000 1.023 35 A HN 0.390 nan 8.150 nan 0.000 0.504 36 R N 0.963 121.236 120.500 -0.377 0.000 2.351 36 R HA 0.261 4.601 4.340 -0.001 0.000 0.318 36 R C -0.976 175.249 176.300 -0.125 0.000 1.055 36 R CA 0.640 56.583 56.100 -0.262 0.000 0.968 36 R CB -0.485 29.751 30.300 -0.105 0.000 0.974 36 R HN 0.727 nan 8.270 nan 0.000 0.439 37 Y N 0.022 120.395 120.300 0.121 0.000 2.699 37 Y HA 0.255 4.805 4.550 -0.001 0.000 0.326 37 Y C 0.949 176.906 175.900 0.095 0.000 1.141 37 Y CA -1.357 56.813 58.100 0.116 0.000 1.246 37 Y CB 1.246 39.802 38.460 0.159 0.000 1.426 37 Y HN 0.348 nan 8.280 nan 0.000 0.559 38 D N 0.085 120.650 120.400 0.275 0.000 2.339 38 D HA 0.087 4.726 4.640 -0.001 0.000 0.245 38 D C -0.487 175.916 176.300 0.172 0.000 1.115 38 D CA 0.107 54.204 54.000 0.162 0.000 0.917 38 D CB 1.600 42.458 40.800 0.096 0.000 1.192 38 D HN 0.394 nan 8.370 nan 0.000 0.428 39 C N 0.533 119.915 119.300 0.136 0.000 2.396 39 C HA 0.151 4.610 4.460 -0.001 0.000 0.359 39 C C 2.236 177.300 174.990 0.123 0.000 1.307 39 C CA -0.150 58.955 59.018 0.144 0.000 2.392 39 C CB 0.463 28.287 27.740 0.140 0.000 2.245 39 C HN 0.722 nan 8.230 nan 0.000 0.615 40 S N 0.311 116.098 115.700 0.146 0.000 2.522 40 S HA 0.031 4.500 4.470 -0.001 0.000 0.227 40 S C 0.687 175.403 174.600 0.193 0.000 0.986 40 S CA 0.910 59.197 58.200 0.145 0.000 0.929 40 S CB -0.207 63.089 63.200 0.159 0.000 0.769 40 S HN 0.820 nan 8.310 nan 0.000 0.529 41 F N 0.910 120.881 119.950 0.035 0.000 2.915 41 F HA 0.355 4.881 4.527 -0.001 0.000 0.347 41 F C 0.533 176.350 175.800 0.028 0.000 1.104 41 F CA -0.636 57.381 58.000 0.028 0.000 1.126 41 F CB 1.168 40.183 39.000 0.025 0.000 1.145 41 F HN 0.519 nan 8.300 nan 0.000 0.541 42 C N -2.015 117.363 119.300 0.129 0.000 3.214 42 C HA 0.963 5.423 4.460 -0.001 0.000 0.378 42 C C 0.210 175.236 174.990 0.060 0.000 2.231 42 C CA -0.358 58.709 59.018 0.081 0.000 1.192 42 C CB 1.372 29.177 27.740 0.108 0.000 2.621 42 C HN 0.408 nan 8.230 nan 0.000 0.433 43 G N 1.158 109.990 108.800 0.055 0.000 3.714 43 G HA2 0.393 4.353 3.960 -0.001 0.000 0.259 43 G HA3 0.393 4.353 3.960 -0.001 0.000 0.259 43 G C -1.172 173.756 174.900 0.047 0.000 3.894 43 G CA -0.412 44.721 45.100 0.056 0.000 0.498 43 G HN 0.771 nan 8.290 nan 0.000 0.258 44 K N 0.575 121.004 120.400 0.047 0.000 2.267 44 K HA 0.500 4.820 4.320 -0.001 0.000 0.236 44 K C 0.190 176.816 176.600 0.044 0.000 1.030 44 K CA -1.077 55.233 56.287 0.038 0.000 0.930 44 K CB 1.337 33.854 32.500 0.028 0.000 1.182 44 K HN 0.305 nan 8.250 nan 0.000 0.474 45 K N 1.617 122.035 120.400 0.031 0.000 2.278 45 K HA 0.043 4.363 4.320 -0.001 0.000 0.289 45 K C 0.037 176.640 176.600 0.005 0.000 1.080 45 K CA 0.231 56.532 56.287 0.024 0.000 0.934 45 K CB 0.138 32.645 32.500 0.012 0.000 1.093 45 K HN 0.815 nan 8.250 nan 0.000 0.459 46 T N -1.899 112.661 114.554 0.010 0.000 3.417 46 T HA 0.050 4.400 4.350 -0.001 0.000 0.279 46 T C 0.267 174.952 174.700 -0.025 0.000 0.918 46 T CA -0.157 61.938 62.100 -0.009 0.000 1.005 46 T CB -0.101 68.774 68.868 0.013 0.000 1.212 46 T HN 0.106 nan 8.240 nan 0.000 0.510 47 V N 4.495 124.429 119.914 0.033 0.000 2.370 47 V HA 0.463 4.583 4.120 -0.001 0.000 0.257 47 V C 0.232 176.328 176.094 0.003 0.000 1.064 47 V CA -0.373 61.981 62.300 0.089 0.000 0.975 47 V CB -0.539 31.430 31.823 0.242 0.000 1.067 47 V HN 0.703 nan 8.190 nan 0.000 0.485 48 K N 4.158 124.417 120.400 -0.236 0.000 2.158 48 K HA 0.609 4.928 4.320 -0.001 0.000 0.243 48 K C 0.147 175.961 176.600 -1.310 0.000 1.079 48 K CA -1.163 54.727 56.287 -0.662 0.000 0.920 48 K CB 1.132 33.324 32.500 -0.513 0.000 1.400 48 K HN 0.195 nan 8.250 nan 0.000 0.561 49 R N 0.425 119.942 120.500 -1.638 0.000 2.357 49 R HA 0.077 4.417 4.340 -0.001 0.000 0.330 49 R C 0.430 176.345 176.300 -0.642 0.000 1.102 49 R CA 0.330 55.617 56.100 -1.355 0.000 0.974 49 R CB -0.288 29.549 30.300 -0.771 0.000 1.002 49 R HN 0.843 nan 8.270 nan 0.000 0.463 50 G N 3.144 111.665 108.800 -0.466 0.000 2.557 50 G HA2 0.085 4.045 3.960 -0.001 0.000 0.213 50 G HA3 0.085 4.045 3.960 -0.001 0.000 0.213 50 G C 0.056 174.853 174.900 -0.172 0.000 1.221 50 G CA 0.578 45.531 45.100 -0.245 0.000 0.832 50 G HN 0.689 nan 8.290 nan 0.000 0.556 51 A N -0.454 122.290 122.820 -0.126 0.000 2.282 51 A HA 0.779 5.098 4.320 -0.001 0.000 0.324 51 A C 0.242 177.776 177.584 -0.083 0.000 1.119 51 A CA 0.128 52.115 52.037 -0.082 0.000 0.880 51 A CB 0.862 19.839 19.000 -0.039 0.000 1.294 51 A HN 1.140 nan 8.150 nan 0.000 0.493 52 A N -0.445 122.344 122.820 -0.052 0.000 2.545 52 A HA 0.491 4.810 4.320 -0.001 0.000 0.297 52 A C 1.366 178.945 177.584 -0.008 0.000 1.340 52 A CA 0.683 52.694 52.037 -0.044 0.000 1.016 52 A CB -1.497 17.481 19.000 -0.037 0.000 1.122 52 A HN 2.664 nan 8.150 nan 0.000 0.537 53 G N 1.795 110.617 108.800 0.035 0.000 2.241 53 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 53 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 53 G C 0.103 175.149 174.900 0.242 0.000 0.998 53 G CA 0.156 45.328 45.100 0.121 0.000 0.621 53 G HN 0.713 nan 8.290 nan 0.000 0.519 54 I N 0.990 121.655 120.570 0.157 0.000 2.287 54 I HA 0.381 4.551 4.170 -0.001 0.000 0.290 54 I C -0.360 175.863 176.117 0.176 0.000 1.069 54 I CA -1.415 59.982 61.300 0.161 0.000 1.237 54 I CB -0.134 37.906 38.000 0.068 0.000 1.418 54 I HN 0.116 nan 8.210 nan 0.000 0.481 55 W N 5.629 126.941 121.300 0.020 0.000 2.387 55 W HA 0.333 4.993 4.660 -0.001 0.000 0.310 55 W C 1.170 177.707 176.519 0.028 0.000 1.181 55 W CA -0.145 57.218 57.345 0.030 0.000 1.333 55 W CB 0.682 30.178 29.460 0.060 0.000 1.286 55 W HN 0.386 nan 8.180 nan 0.000 0.455 56 T N 2.131 116.738 114.554 0.089 0.000 2.852 56 T HA 0.516 4.865 4.350 -0.001 0.000 0.281 56 T C -0.695 174.047 174.700 0.071 0.000 0.993 56 T CA -0.310 61.824 62.100 0.057 0.000 0.933 56 T CB 0.830 69.693 68.868 -0.007 0.000 1.187 56 T HN 0.503 nan 8.240 nan 0.000 0.559 57 C N 1.230 120.559 119.300 0.049 0.000 2.599 57 C HA 0.587 5.047 4.460 -0.001 0.000 0.354 57 C C 1.340 176.347 174.990 0.027 0.000 1.092 57 C CA -0.492 58.557 59.018 0.052 0.000 1.280 57 C CB 0.209 27.994 27.740 0.075 0.000 1.829 57 C HN 0.910 nan 8.230 nan 0.000 0.454 58 S N 2.052 117.760 115.700 0.013 0.000 2.496 58 S HA -0.045 4.425 4.470 -0.001 0.000 0.224 58 S C 1.627 176.234 174.600 0.012 0.000 0.996 58 S CA 0.885 59.087 58.200 0.003 0.000 0.927 58 S CB -0.060 63.133 63.200 -0.011 0.000 0.774 58 S HN 0.925 nan 8.310 nan 0.000 0.524 59 C N 0.999 120.314 119.300 0.025 0.000 6.319 59 C HA 0.044 4.504 4.460 -0.001 0.000 0.286 59 C C 2.439 177.449 174.990 0.034 0.000 1.293 59 C CA 0.531 59.567 59.018 0.030 0.000 1.885 59 C CB -0.989 26.775 27.740 0.040 0.000 2.018 59 C HN 0.590 nan 8.230 nan 0.000 0.425 60 C N 0.828 120.157 119.300 0.049 0.000 2.673 60 C HA 0.342 4.802 4.460 -0.001 0.000 0.274 60 C C 0.271 175.285 174.990 0.040 0.000 1.276 60 C CA -0.237 58.811 59.018 0.050 0.000 1.701 60 C CB -2.201 25.585 27.740 0.077 0.000 1.836 60 C HN 0.803 nan 8.230 nan 0.000 0.596 61 K N 1.154 121.576 120.400 0.036 0.000 5.934 61 K HA -0.174 4.145 4.320 -0.001 0.000 0.500 61 K C -0.602 176.011 176.600 0.022 0.000 1.231 61 K CA 0.813 57.116 56.287 0.026 0.000 1.388 61 K CB -0.592 31.916 32.500 0.013 0.000 1.841 61 K HN 0.433 nan 8.250 nan 0.000 0.357 62 K N 1.974 122.396 120.400 0.037 0.000 2.535 62 K HA 0.326 4.645 4.320 -0.001 0.000 0.251 62 K C -0.963 175.662 176.600 0.043 0.000 0.942 62 K CA -0.568 55.734 56.287 0.026 0.000 0.798 62 K CB 1.520 34.049 32.500 0.049 0.000 1.267 62 K HN 0.362 nan 8.250 nan 0.000 0.434 63 T N 2.018 116.584 114.554 0.019 0.000 2.884 63 T HA 0.172 4.521 4.350 -0.001 0.000 0.298 63 T C 0.206 174.934 174.700 0.046 0.000 0.998 63 T CA -0.374 61.744 62.100 0.031 0.000 1.124 63 T CB 1.418 70.291 68.868 0.008 0.000 0.931 63 T HN 0.336 nan 8.240 nan 0.000 0.531 64 V N 1.383 121.338 119.914 0.067 0.000 3.093 64 V HA 0.883 5.002 4.120 -0.001 0.000 0.320 64 V C -0.806 175.318 176.094 0.050 0.000 1.093 64 V CA -0.791 61.549 62.300 0.068 0.000 1.016 64 V CB 1.710 33.587 31.823 0.091 0.000 1.096 64 V HN 1.121 nan 8.190 nan 0.000 0.452 65 A N 2.383 125.226 122.820 0.038 0.000 2.476 65 A HA 0.795 5.115 4.320 -0.001 0.000 0.280 65 A C 0.032 177.629 177.584 0.020 0.000 1.081 65 A CA 0.311 52.365 52.037 0.029 0.000 0.753 65 A CB 1.284 20.298 19.000 0.022 0.000 1.248 65 A HN 1.385 nan 8.150 nan 0.000 0.424 66 G N 0.535 109.348 108.800 0.021 0.000 2.610 66 G HA2 0.563 4.523 3.960 -0.001 0.000 0.171 66 G HA3 0.563 4.523 3.960 -0.001 0.000 0.171 66 G C 0.686 175.599 174.900 0.022 0.000 1.281 66 G CA 1.091 46.198 45.100 0.011 0.000 0.691 66 G HN 2.020 nan 8.290 nan 0.000 0.691 67 G N -0.635 108.188 108.800 0.038 0.000 4.432 67 G HA2 0.443 4.403 3.960 -0.001 0.000 0.158 67 G HA3 0.443 4.403 3.960 -0.001 0.000 0.158 67 G C 0.997 175.937 174.900 0.067 0.000 1.637 67 G CA 1.504 46.632 45.100 0.047 0.000 0.900 67 G HN 1.387 nan 8.290 nan 0.000 0.292 68 A N -0.921 121.960 122.820 0.101 0.000 2.008 68 A HA 0.697 5.016 4.320 -0.001 0.000 0.201 68 A C 1.653 179.319 177.584 0.137 0.000 1.794 68 A CA 0.955 53.070 52.037 0.129 0.000 0.952 68 A CB -0.401 18.721 19.000 0.204 0.000 1.147 68 A HN 0.319 nan 8.150 nan 0.000 0.589 69 Y N 0.562 120.869 120.300 0.012 0.000 2.460 69 Y HA 0.031 4.581 4.550 -0.001 0.000 0.249 69 Y C 2.781 178.615 175.900 -0.111 0.000 1.024 69 Y CA 2.134 60.241 58.100 0.011 0.000 1.044 69 Y CB -0.044 38.397 38.460 -0.032 0.000 1.034 69 Y HN 0.305 nan 8.280 nan 0.000 0.470 70 T N -1.699 112.764 114.554 -0.151 0.000 3.499 70 T HA 0.047 4.396 4.350 -0.001 0.000 0.227 70 T C 1.166 175.542 174.700 -0.541 0.000 0.946 70 T CA 1.203 62.815 62.100 -0.813 0.000 1.368 70 T CB -0.354 68.050 68.868 -0.774 0.000 1.227 70 T HN 0.250 nan 8.240 nan 0.000 0.398 71 V N -2.393 117.348 119.914 -0.288 0.000 3.368 71 V HA 0.545 4.665 4.120 -0.001 0.000 0.255 71 V C 0.089 176.137 176.094 -0.077 0.000 1.466 71 V CA -0.216 61.996 62.300 -0.146 0.000 1.095 71 V CB 0.642 32.387 31.823 -0.130 0.000 0.899 71 V HN 0.239 nan 8.190 nan 0.000 0.440 72 S N 0.835 116.486 115.700 -0.081 0.000 2.566 72 S HA 0.702 5.172 4.470 -0.001 0.000 0.273 72 S C -0.162 174.411 174.600 -0.046 0.000 1.157 72 S CA 0.138 58.309 58.200 -0.048 0.000 0.938 72 S CB 2.369 65.539 63.200 -0.049 0.000 1.087 72 S HN 0.883 nan 8.310 nan 0.000 0.474 73 T N -0.308 114.233 114.554 -0.020 0.000 2.602 73 T HA 0.792 5.142 4.350 -0.001 0.000 0.235 73 T C 1.400 176.088 174.700 -0.020 0.000 0.882 73 T CA 0.032 62.121 62.100 -0.019 0.000 1.123 73 T CB 0.080 68.961 68.868 0.022 0.000 1.662 73 T HN 0.496 nan 8.240 nan 0.000 0.536 74 A N 0.146 122.959 122.820 -0.011 0.000 1.970 74 A HA 0.452 4.771 4.320 -0.001 0.000 0.216 74 A C 2.518 180.100 177.584 -0.003 0.000 1.170 74 A CA 1.546 53.576 52.037 -0.011 0.000 0.645 74 A CB -1.518 17.478 19.000 -0.007 0.000 0.816 74 A HN 1.068 nan 8.150 nan 0.000 0.447 75 A N 0.143 122.966 122.820 0.005 0.000 1.855 75 A HA 0.198 4.518 4.320 -0.001 0.000 0.215 75 A C 2.463 180.050 177.584 0.004 0.000 1.191 75 A CA 1.932 53.974 52.037 0.008 0.000 0.613 75 A CB -1.052 17.957 19.000 0.015 0.000 0.829 75 A HN 1.035 nan 8.150 nan 0.000 0.442 76 A N -0.537 122.284 122.820 0.003 0.000 2.066 76 A HA 0.309 4.629 4.320 -0.001 0.000 0.218 76 A C 2.277 179.859 177.584 -0.005 0.000 1.157 76 A CA 1.569 53.606 52.037 0.000 0.000 0.670 76 A CB -0.701 18.298 19.000 -0.000 0.000 0.804 76 A HN 1.011 nan 8.150 nan 0.000 0.453 77 A N -1.109 121.705 122.820 -0.009 0.000 2.119 77 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 77 A C 2.111 179.689 177.584 -0.009 0.000 1.153 77 A CA 1.938 53.967 52.037 -0.013 0.000 0.692 77 A CB -0.528 18.460 19.000 -0.019 0.000 0.799 77 A HN 0.411 nan 8.150 nan 0.000 0.458 78 T N -0.802 113.749 114.554 -0.006 0.000 2.914 78 T HA 0.004 4.354 4.350 -0.001 0.000 0.240 78 T C 2.023 176.722 174.700 -0.002 0.000 1.025 78 T CA 1.630 63.728 62.100 -0.004 0.000 1.198 78 T CB -0.684 68.183 68.868 -0.002 0.000 0.892 78 T HN 0.496 nan 8.240 nan 0.000 0.417 79 V N 0.343 120.257 119.914 0.001 0.000 2.591 79 V HA 0.209 4.329 4.120 -0.001 0.000 0.249 79 V C 1.309 177.404 176.094 0.002 0.000 1.053 79 V CA 0.941 63.242 62.300 0.002 0.000 1.068 79 V CB -0.755 31.070 31.823 0.004 0.000 0.689 79 V HN 0.235 nan 8.190 nan 0.000 0.462 80 R N 0.379 120.880 120.500 0.002 0.000 4.141 80 R HA 0.504 4.844 4.340 -0.001 0.000 0.281 80 R C 0.728 177.029 176.300 0.001 0.000 1.608 80 R CA 0.622 56.724 56.100 0.004 0.000 1.426 80 R CB 0.456 30.760 30.300 0.006 0.000 1.432 80 R HN 0.596 nan 8.270 nan 0.000 0.708 81 S N -1.367 114.333 115.700 -0.000 0.000 3.798 81 S HA 0.043 4.512 4.470 -0.001 0.000 0.227 81 S C 0.633 175.232 174.600 -0.002 0.000 1.126 81 S CA -0.019 58.180 58.200 -0.002 0.000 1.030 81 S CB 0.288 63.484 63.200 -0.006 0.000 1.189 81 S HN 0.272 nan 8.310 nan 0.000 0.464 82 T N 0.000 114.553 114.554 -0.002 0.000 3.816 82 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 82 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 82 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658