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 3g5o_1_C DATA FIRST_RESID 12 DATA SEQUENCE DDKMVPYTVR FTTTARRDLH KLPPRILAAV VEFAFGDLSR EPLRVGKPLR DATA SEQUENCE RELAGTFSAR RGTYRLLYRI DDEHTTVVIL RVDHRAD 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.276 176.300 -0.040 0.000 2.045 12 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 12 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 13 D N 1.832 122.215 120.400 -0.028 0.000 2.414 13 D HA 0.125 4.765 4.640 -0.001 0.000 0.242 13 D C 0.329 176.602 176.300 -0.045 0.000 1.129 13 D CA 0.432 54.409 54.000 -0.039 0.000 0.885 13 D CB 1.039 41.828 40.800 -0.019 0.000 1.198 13 D HN -0.175 nan 8.370 nan 0.000 0.437 14 K N 2.178 122.533 120.400 -0.074 0.000 2.159 14 K HA 0.261 4.581 4.320 -0.001 0.000 0.266 14 K C 1.087 177.694 176.600 0.012 0.000 0.975 14 K CA -0.558 55.698 56.287 -0.050 0.000 0.865 14 K CB 1.863 34.234 32.500 -0.214 0.000 1.087 14 K HN 0.370 nan 8.250 nan 0.000 0.446 15 M N 0.713 120.349 119.600 0.060 0.000 2.254 15 M HA -0.090 4.390 4.480 -0.001 0.000 0.265 15 M C 0.906 177.241 176.300 0.059 0.000 1.066 15 M CA 1.114 56.445 55.300 0.051 0.000 1.123 15 M CB 0.258 32.888 32.600 0.050 0.000 1.388 15 M HN 0.419 nan 8.290 nan 0.000 0.425 16 V N -2.817 117.161 119.914 0.107 0.000 2.962 16 V HA 0.581 4.701 4.120 -0.001 0.000 0.313 16 V C -2.803 173.393 176.094 0.170 0.000 1.099 16 V CA -2.454 59.910 62.300 0.105 0.000 0.971 16 V CB 1.097 32.970 31.823 0.084 0.000 1.028 16 V HN -0.063 nan 8.190 nan 0.000 0.430 17 P HA 0.197 nan 4.420 nan 0.000 0.268 17 P C -1.211 176.253 177.300 0.274 0.000 1.204 17 P CA 0.344 63.527 63.100 0.138 0.000 0.768 17 P CB 0.059 31.803 31.700 0.074 0.000 0.842 18 Y N 0.568 120.847 120.300 -0.035 0.000 2.336 18 Y HA 0.116 4.666 4.550 0.000 0.000 0.331 18 Y C 1.471 177.367 175.900 -0.007 0.000 1.211 18 Y CA -0.375 57.709 58.100 -0.026 0.000 1.346 18 Y CB 0.009 38.438 38.460 -0.051 0.000 1.271 18 Y HN 0.222 nan 8.280 nan 0.000 0.538 19 T N 3.301 117.916 114.554 0.101 0.000 2.814 19 T HA 0.331 4.681 4.350 -0.001 0.000 0.297 19 T C -0.244 174.525 174.700 0.115 0.000 0.956 19 T CA -0.364 61.792 62.100 0.094 0.000 1.123 19 T CB 0.087 68.982 68.868 0.044 0.000 0.902 19 T HN 0.265 nan 8.240 nan 0.000 0.528 20 V N 5.804 125.823 119.914 0.175 0.000 2.435 20 V HA 0.562 4.682 4.120 -0.001 0.000 0.290 20 V C 0.175 176.405 176.094 0.227 0.000 1.030 20 V CA -0.805 61.555 62.300 0.101 0.000 0.881 20 V CB 1.406 33.192 31.823 -0.062 0.000 0.983 20 V HN 0.716 nan 8.190 nan 0.000 0.445 21 R N 3.255 123.805 120.500 0.083 0.000 2.795 21 R HA 0.580 4.919 4.340 -0.001 0.000 0.275 21 R C -1.558 174.782 176.300 0.067 0.000 0.981 21 R CA -0.573 55.632 56.100 0.174 0.000 0.917 21 R CB 2.355 32.721 30.300 0.110 0.000 1.202 21 R HN 0.533 nan 8.270 nan 0.000 0.469 22 F N 0.537 120.528 119.950 0.068 0.000 2.469 22 F HA 0.259 4.785 4.527 -0.001 0.000 0.332 22 F C 1.235 177.065 175.800 0.049 0.000 1.103 22 F CA -0.499 57.526 58.000 0.041 0.000 0.979 22 F CB 1.953 40.978 39.000 0.042 0.000 1.137 22 F HN 0.484 nan 8.300 nan 0.000 0.463 23 T N -1.403 113.259 114.554 0.180 0.000 2.766 23 T HA 0.076 4.425 4.350 -0.001 0.000 0.295 23 T C 1.214 176.008 174.700 0.157 0.000 1.024 23 T CA -0.466 61.715 62.100 0.134 0.000 1.018 23 T CB 0.957 69.879 68.868 0.089 0.000 1.002 23 T HN 0.636 nan 8.240 nan 0.000 0.532 24 T N 1.340 115.960 114.554 0.110 0.000 2.737 24 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 24 T C 2.148 176.910 174.700 0.103 0.000 1.040 24 T CA 2.061 64.219 62.100 0.097 0.000 1.142 24 T CB -0.915 67.993 68.868 0.067 0.000 0.861 24 T HN 0.823 nan 8.240 nan 0.000 0.456 25 T N 1.927 116.539 114.554 0.096 0.000 2.708 25 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 25 T C 2.422 177.194 174.700 0.121 0.000 1.037 25 T CA 1.163 63.318 62.100 0.091 0.000 1.146 25 T CB -0.528 68.384 68.868 0.073 0.000 0.865 25 T HN 0.454 nan 8.240 nan 0.000 0.435 26 A N 1.543 124.459 122.820 0.159 0.000 1.930 26 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 26 A C 2.328 180.070 177.584 0.263 0.000 1.175 26 A CA 1.367 53.543 52.037 0.231 0.000 0.627 26 A CB -0.565 18.603 19.000 0.280 0.000 0.815 26 A HN 0.363 nan 8.150 nan 0.000 0.443 27 R N -0.305 120.330 120.500 0.224 0.000 2.091 27 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 27 R C 2.373 178.750 176.300 0.129 0.000 1.136 27 R CA 1.572 57.740 56.100 0.114 0.000 0.959 27 R CB -0.276 30.082 30.300 0.096 0.000 0.856 27 R HN 0.509 nan 8.270 nan 0.000 0.437 28 R N 0.198 120.782 120.500 0.140 0.000 2.091 28 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 28 R C 1.827 178.209 176.300 0.137 0.000 1.136 28 R CA 1.683 57.867 56.100 0.140 0.000 0.959 28 R CB -0.292 30.064 30.300 0.092 0.000 0.856 28 R HN 0.319 nan 8.270 nan 0.000 0.437 29 D N 0.818 121.291 120.400 0.121 0.000 2.123 29 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 29 D C 2.002 178.353 176.300 0.085 0.000 0.992 29 D CA 0.963 55.029 54.000 0.110 0.000 0.833 29 D CB -0.222 40.651 40.800 0.123 0.000 0.954 29 D HN 0.166 nan 8.370 nan 0.000 0.455 30 L N 0.406 121.662 121.223 0.055 0.000 2.043 30 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 30 L C 2.448 179.262 176.870 -0.093 0.000 1.075 30 L CA 1.142 55.950 54.840 -0.054 0.000 0.752 30 L CB -0.515 41.436 42.059 -0.181 0.000 0.891 30 L HN 0.228 nan 8.230 nan 0.000 0.432 31 H N 0.598 119.659 119.070 -0.016 0.000 2.489 31 H HA -0.136 4.419 4.556 -0.001 0.000 0.295 31 H C 1.960 177.286 175.328 -0.004 0.000 1.082 31 H CA 1.153 57.193 56.048 -0.014 0.000 1.295 31 H CB 0.132 29.889 29.762 -0.007 0.000 1.380 31 H HN 0.391 nan 8.280 nan 0.000 0.548 32 K N 0.361 120.826 120.400 0.108 0.000 2.432 32 K HA 0.082 4.402 4.320 -0.001 0.000 0.196 32 K C 0.491 177.118 176.600 0.045 0.000 1.038 32 K CA 0.140 56.475 56.287 0.080 0.000 0.986 32 K CB 0.449 32.998 32.500 0.082 0.000 0.782 32 K HN 0.126 nan 8.250 nan 0.000 0.485 33 L N 2.964 124.188 121.223 0.003 0.000 2.334 33 L HA 0.274 4.613 4.340 -0.001 0.000 0.277 33 L C -1.963 174.871 176.870 -0.060 0.000 1.075 33 L CA -2.341 52.470 54.840 -0.048 0.000 0.804 33 L CB 0.454 42.453 42.059 -0.100 0.000 1.174 33 L HN -0.070 nan 8.230 nan 0.000 0.438 34 P HA 0.173 nan 4.420 nan 0.000 0.272 34 P C -2.395 174.858 177.300 -0.079 0.000 1.230 34 P CA -1.440 61.623 63.100 -0.060 0.000 0.788 34 P CB 0.391 32.056 31.700 -0.057 0.000 0.949 35 P HA -0.069 nan 4.420 nan 0.000 0.216 35 P C 1.650 178.910 177.300 -0.067 0.000 1.150 35 P CA 1.623 64.686 63.100 -0.062 0.000 0.837 35 P CB -0.030 31.645 31.700 -0.042 0.000 0.786 36 R N -0.807 119.658 120.500 -0.059 0.000 2.075 36 R HA -0.033 4.307 4.340 -0.001 0.000 0.232 36 R C 2.317 178.573 176.300 -0.074 0.000 1.126 36 R CA 1.200 57.270 56.100 -0.050 0.000 0.963 36 R CB -0.783 29.497 30.300 -0.033 0.000 0.858 36 R HN 0.252 nan 8.270 nan 0.000 0.435 37 I N 0.641 121.140 120.570 -0.119 0.000 2.353 37 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 37 I C 2.436 178.418 176.117 -0.225 0.000 1.119 37 I CA 0.798 61.989 61.300 -0.181 0.000 1.417 37 I CB -0.184 37.641 38.000 -0.292 0.000 1.078 37 I HN 0.185 nan 8.210 nan 0.000 0.421 38 L N 0.948 122.066 121.223 -0.175 0.000 2.012 38 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 38 L C 2.759 179.544 176.870 -0.141 0.000 1.073 38 L CA 1.790 56.529 54.840 -0.167 0.000 0.748 38 L CB -0.273 41.697 42.059 -0.148 0.000 0.891 38 L HN 0.240 nan 8.230 nan 0.000 0.431 39 A N -0.503 122.257 122.820 -0.100 0.000 1.930 39 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 39 A C 2.402 179.965 177.584 -0.034 0.000 1.175 39 A CA 1.558 53.563 52.037 -0.054 0.000 0.627 39 A CB -0.807 18.174 19.000 -0.033 0.000 0.815 39 A HN 0.573 nan 8.150 nan 0.000 0.443 40 A N -0.500 122.283 122.820 -0.061 0.000 1.902 40 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 40 A C 2.228 179.774 177.584 -0.062 0.000 1.181 40 A CA 1.732 53.760 52.037 -0.015 0.000 0.623 40 A CB -0.965 18.057 19.000 0.037 0.000 0.818 40 A HN 0.366 nan 8.150 nan 0.000 0.443 41 V N -0.281 119.441 119.914 -0.320 0.000 2.287 41 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 41 V C 2.593 178.691 176.094 0.007 0.000 1.053 41 V CA 2.115 64.236 62.300 -0.298 0.000 1.027 41 V CB -0.850 30.753 31.823 -0.365 0.000 0.646 41 V HN 0.374 nan 8.190 nan 0.000 0.447 42 V N -0.206 119.705 119.914 -0.004 0.000 2.332 42 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 42 V C 2.568 178.753 176.094 0.152 0.000 1.055 42 V CA 1.981 64.326 62.300 0.074 0.000 1.038 42 V CB -0.628 31.242 31.823 0.078 0.000 0.651 42 V HN 0.579 nan 8.190 nan 0.000 0.450 43 E N -0.737 119.547 120.200 0.140 0.000 2.152 43 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 43 E C 1.991 178.698 176.600 0.178 0.000 0.983 43 E CA 1.033 57.532 56.400 0.165 0.000 0.818 43 E CB -0.277 29.502 29.700 0.132 0.000 0.758 43 E HN 0.647 nan 8.360 nan 0.000 0.467 44 F N 1.879 121.853 119.950 0.041 0.000 2.113 44 F HA -0.057 4.470 4.527 0.000 0.000 0.297 44 F C 2.249 178.016 175.800 -0.056 0.000 1.103 44 F CA 1.310 59.333 58.000 0.039 0.000 1.248 44 F CB -0.536 38.547 39.000 0.139 0.000 0.999 44 F HN -0.046 nan 8.300 nan 0.000 0.475 45 A N -0.138 122.478 122.820 -0.339 0.000 1.908 45 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 45 A C 1.847 179.062 177.584 -0.615 0.000 1.181 45 A CA 1.817 53.456 52.037 -0.664 0.000 0.627 45 A CB -1.458 17.158 19.000 -0.639 0.000 0.818 45 A HN 0.408 nan 8.150 nan 0.000 0.445 46 F N -0.745 119.160 119.950 -0.075 0.000 2.765 46 F HA 0.302 4.829 4.527 -0.001 0.000 0.302 46 F C 1.824 177.584 175.800 -0.067 0.000 1.111 46 F CA -0.012 57.958 58.000 -0.051 0.000 1.359 46 F CB -0.185 38.820 39.000 0.008 0.000 1.097 46 F HN 0.275 nan 8.300 nan 0.000 0.577 47 G N -0.467 108.341 108.800 0.012 0.000 2.694 47 G HA2 0.012 3.972 3.960 -0.001 0.000 0.212 47 G HA3 0.012 3.972 3.960 -0.001 0.000 0.212 47 G C 0.852 175.708 174.900 -0.073 0.000 2.030 47 G CA 0.024 45.132 45.100 0.013 0.000 0.731 47 G HN -0.011 nan 8.290 nan 0.000 0.795 48 D N 0.302 120.670 120.400 -0.054 0.000 2.133 48 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 48 D C 2.382 178.523 176.300 -0.264 0.000 0.997 48 D CA 0.886 54.852 54.000 -0.057 0.000 0.840 48 D CB -0.184 40.730 40.800 0.190 0.000 0.947 48 D HN 0.135 nan 8.370 nan 0.000 0.452 49 L N 0.329 121.149 121.223 -0.672 0.000 2.056 49 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 49 L C 2.260 178.855 176.870 -0.458 0.000 1.078 49 L CA 1.608 56.001 54.840 -0.746 0.000 0.749 49 L CB -0.819 40.525 42.059 -1.193 0.000 0.901 49 L HN -0.081 nan 8.230 nan 0.000 0.433 50 S N -0.474 115.025 115.700 -0.335 0.000 2.365 50 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 50 S C 2.215 176.744 174.600 -0.118 0.000 1.039 50 S CA 1.705 59.815 58.200 -0.152 0.000 1.033 50 S CB -0.253 62.928 63.200 -0.032 0.000 0.887 50 S HN 0.561 nan 8.310 nan 0.000 0.447 51 R N 0.195 120.628 120.500 -0.112 0.000 2.092 51 R HA 0.119 4.459 4.340 -0.001 0.000 0.231 51 R C 0.243 176.466 176.300 -0.128 0.000 1.119 51 R CA 1.054 57.106 56.100 -0.080 0.000 0.970 51 R CB 0.058 30.332 30.300 -0.042 0.000 0.864 51 R HN 0.339 nan 8.270 nan 0.000 0.440 52 E N -0.611 119.490 120.200 -0.165 0.000 3.626 52 E HA 0.134 4.484 4.350 -0.001 0.000 0.245 52 E C -2.193 174.285 176.600 -0.204 0.000 1.236 52 E CA -1.447 54.853 56.400 -0.167 0.000 1.072 52 E CB 1.532 31.183 29.700 -0.083 0.000 1.309 52 E HN 0.086 nan 8.360 nan 0.000 0.400 53 P HA -0.105 nan 4.420 nan 0.000 0.218 53 P C 1.465 178.649 177.300 -0.194 0.000 1.149 53 P CA 0.773 63.685 63.100 -0.313 0.000 0.817 53 P CB 0.545 31.988 31.700 -0.428 0.000 0.785 54 L N -1.038 120.043 121.223 -0.238 0.000 2.131 54 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 54 L C 2.838 179.690 176.870 -0.029 0.000 1.087 54 L CA 1.015 55.761 54.840 -0.157 0.000 0.767 54 L CB -0.498 41.479 42.059 -0.137 0.000 0.917 54 L HN -0.165 nan 8.230 nan 0.000 0.441 55 R N -0.012 120.467 120.500 -0.034 0.000 2.153 55 R HA -0.047 4.293 4.340 -0.001 0.000 0.218 55 R C 2.039 178.372 176.300 0.056 0.000 1.072 55 R CA 1.440 57.547 56.100 0.011 0.000 0.990 55 R CB -0.380 29.919 30.300 -0.003 0.000 0.889 55 R HN 0.404 nan 8.270 nan 0.000 0.452 56 V N -2.637 117.325 119.914 0.080 0.000 3.406 56 V HA 0.287 4.406 4.120 -0.001 0.000 0.263 56 V C 0.887 177.109 176.094 0.214 0.000 1.172 56 V CA 0.747 63.142 62.300 0.158 0.000 1.140 56 V CB 0.008 31.982 31.823 0.251 0.000 0.784 56 V HN 0.143 nan 8.190 nan 0.000 0.467 57 G N -0.477 108.467 108.800 0.239 0.000 0.000 57 G HA2 0.636 4.596 3.960 -0.001 0.000 0.000 57 G HA3 0.636 4.596 3.960 -0.001 0.000 0.000 57 G C -1.357 173.682 174.900 0.233 0.000 0.000 57 G CA -0.949 44.327 45.100 0.294 0.000 0.000 57 G HN 0.066 nan 8.290 nan 0.000 0.000 58 K N 0.972 121.495 120.400 0.205 0.000 2.316 58 K HA 0.466 4.785 4.320 -0.001 0.000 0.251 58 K C -2.663 173.973 176.600 0.059 0.000 0.934 58 K CA -1.791 54.578 56.287 0.137 0.000 0.802 58 K CB 2.748 35.276 32.500 0.047 0.000 1.171 58 K HN 0.292 nan 8.250 nan 0.000 0.426 59 P HA 0.207 nan 4.420 nan 0.000 0.275 59 P C -0.209 176.874 177.300 -0.361 0.000 1.227 59 P CA -0.240 62.505 63.100 -0.592 0.000 0.781 59 P CB 0.779 32.188 31.700 -0.485 0.000 0.906 60 L N 2.954 123.932 121.223 -0.409 0.000 2.431 60 L HA 0.505 4.844 4.340 -0.001 0.000 0.260 60 L C 1.228 177.978 176.870 -0.199 0.000 1.098 60 L CA -0.905 53.794 54.840 -0.235 0.000 0.800 60 L CB 0.469 42.410 42.059 -0.196 0.000 1.210 60 L HN 0.308 nan 8.230 nan 0.000 0.465 61 R N 0.554 120.976 120.500 -0.130 0.000 2.939 61 R HA 0.591 4.930 4.340 -0.001 0.000 0.254 61 R C -0.051 176.200 176.300 -0.081 0.000 1.123 61 R CA -0.837 55.202 56.100 -0.103 0.000 1.020 61 R CB 1.333 31.587 30.300 -0.077 0.000 1.206 61 R HN 0.586 nan 8.270 nan 0.000 0.491 62 R N 0.301 120.762 120.500 -0.066 0.000 3.923 62 R HA -0.263 4.077 4.340 -0.001 0.000 0.400 62 R C 1.185 177.455 176.300 -0.050 0.000 0.241 62 R CA 1.674 57.745 56.100 -0.050 0.000 1.284 62 R CB -1.406 28.869 30.300 -0.041 0.000 1.006 62 R HN 0.680 nan 8.270 nan 0.000 0.559 63 E N 1.486 121.661 120.200 -0.042 0.000 2.338 63 E HA 0.056 4.406 4.350 -0.001 0.000 0.197 63 E C 1.524 178.096 176.600 -0.046 0.000 1.007 63 E CA 0.984 57.361 56.400 -0.038 0.000 0.849 63 E CB -0.047 29.636 29.700 -0.028 0.000 0.774 63 E HN 0.368 nan 8.360 nan 0.000 0.506 64 L N -0.027 121.159 121.223 -0.061 0.000 2.700 64 L HA 0.340 4.680 4.340 -0.001 0.000 0.234 64 L C 0.555 177.355 176.870 -0.116 0.000 1.156 64 L CA -0.679 54.114 54.840 -0.077 0.000 0.946 64 L CB -0.116 41.897 42.059 -0.077 0.000 1.216 64 L HN -0.016 nan 8.230 nan 0.000 0.493 65 A N 0.208 122.963 122.820 -0.109 0.000 2.531 65 A HA 0.386 4.705 4.320 -0.001 0.000 0.236 65 A C 1.424 178.923 177.584 -0.142 0.000 1.062 65 A CA 0.974 52.927 52.037 -0.140 0.000 0.760 65 A CB -0.045 18.896 19.000 -0.099 0.000 0.995 65 A HN 0.612 nan 8.150 nan 0.000 0.501 66 G N 0.829 109.506 108.800 -0.205 0.000 2.213 66 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.226 66 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.226 66 G C 0.502 175.299 174.900 -0.171 0.000 0.992 66 G CA 0.957 45.971 45.100 -0.144 0.000 0.632 66 G HN 2.191 nan 8.290 nan 0.000 0.511 67 T N -1.422 112.956 114.554 -0.293 0.000 2.950 67 T HA 0.814 5.163 4.350 -0.001 0.000 0.288 67 T C -0.508 173.847 174.700 -0.575 0.000 1.035 67 T CA -0.878 61.074 62.100 -0.247 0.000 1.028 67 T CB 2.464 71.249 68.868 -0.137 0.000 1.109 67 T HN 0.440 nan 8.240 nan 0.000 0.514 68 F N 0.001 119.672 119.950 -0.464 0.000 2.588 68 F HA 0.679 5.205 4.527 -0.001 0.000 0.314 68 F C 0.405 175.870 175.800 -0.559 0.000 1.069 68 F CA -0.946 56.690 58.000 -0.606 0.000 0.931 68 F CB 2.636 41.002 39.000 -1.057 0.000 1.260 68 F HN 0.687 nan 8.300 nan 0.000 0.465 69 S N 1.454 117.112 115.700 -0.069 0.000 2.519 69 S HA 0.855 5.325 4.470 -0.001 0.000 0.309 69 S C -1.096 173.656 174.600 0.254 0.000 1.100 69 S CA -0.394 57.861 58.200 0.092 0.000 1.059 69 S CB 0.918 64.145 63.200 0.044 0.000 1.008 69 S HN 0.825 nan 8.310 nan 0.000 0.478 70 A N 4.593 127.671 122.820 0.431 0.000 2.331 70 A HA 0.783 5.103 4.320 -0.001 0.000 0.320 70 A C -0.307 177.383 177.584 0.176 0.000 1.138 70 A CA -0.812 51.448 52.037 0.371 0.000 0.790 70 A CB 0.996 20.341 19.000 0.574 0.000 1.206 70 A HN 0.848 nan 8.150 nan 0.000 0.470 71 R N 2.022 122.527 120.500 0.007 0.000 2.494 71 R HA 0.589 4.929 4.340 -0.001 0.000 0.305 71 R C -1.177 174.890 176.300 -0.387 0.000 0.959 71 R CA -0.675 55.329 56.100 -0.160 0.000 0.864 71 R CB 0.951 31.187 30.300 -0.106 0.000 1.159 71 R HN 0.697 nan 8.270 nan 0.000 0.446 72 R N 2.937 122.998 120.500 -0.732 0.000 2.435 72 R HA 0.295 4.634 4.340 -0.001 0.000 0.308 72 R C 0.299 176.123 176.300 -0.795 0.000 0.975 72 R CA 0.168 55.772 56.100 -0.827 0.000 0.867 72 R CB 1.514 31.169 30.300 -1.075 0.000 1.171 72 R HN 1.018 nan 8.270 nan 0.000 0.470 73 G N 2.340 110.898 108.800 -0.403 0.000 2.634 73 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.318 73 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.318 73 G C 0.690 175.469 174.900 -0.203 0.000 1.207 73 G CA 1.120 46.075 45.100 -0.242 0.000 0.987 73 G HN 0.580 nan 8.290 nan 0.000 0.547 74 T N -1.228 113.267 114.554 -0.098 0.000 3.069 74 T HA 0.497 4.847 4.350 -0.001 0.000 0.252 74 T C 0.599 175.357 174.700 0.097 0.000 1.053 74 T CA 1.106 63.200 62.100 -0.009 0.000 0.964 74 T CB -0.008 68.884 68.868 0.041 0.000 1.005 74 T HN 1.332 nan 8.240 nan 0.000 0.532 75 Y N 0.665 121.025 120.300 0.099 0.000 2.457 75 Y HA 0.838 5.389 4.550 0.000 0.000 0.333 75 Y C -0.253 175.669 175.900 0.037 0.000 1.119 75 Y CA -2.111 56.050 58.100 0.103 0.000 1.143 75 Y CB 1.176 39.714 38.460 0.130 0.000 1.230 75 Y HN -0.160 nan 8.280 nan 0.000 0.469 76 R N 2.269 122.942 120.500 0.288 0.000 2.686 76 R HA 0.658 4.998 4.340 -0.001 0.000 0.283 76 R C -1.932 174.543 176.300 0.291 0.000 0.978 76 R CA -1.008 55.225 56.100 0.222 0.000 0.897 76 R CB 2.112 32.487 30.300 0.126 0.000 1.192 76 R HN 0.617 nan 8.270 nan 0.000 0.457 77 L N 2.519 123.936 121.223 0.323 0.000 2.329 77 L HA 0.487 4.826 4.340 -0.001 0.000 0.279 77 L C -1.060 176.017 176.870 0.344 0.000 1.014 77 L CA -0.626 54.395 54.840 0.302 0.000 0.814 77 L CB 1.676 43.907 42.059 0.287 0.000 1.257 77 L HN 0.402 nan 8.230 nan 0.000 0.424 78 L N 4.677 126.051 121.223 0.252 0.000 2.296 78 L HA 0.671 5.010 4.340 -0.001 0.000 0.286 78 L C -1.077 175.937 176.870 0.240 0.000 1.023 78 L CA -0.101 54.850 54.840 0.186 0.000 0.812 78 L CB 0.739 42.853 42.059 0.091 0.000 1.223 78 L HN 0.569 nan 8.230 nan 0.000 0.421 79 Y N 2.111 122.459 120.300 0.079 0.000 2.670 79 Y HA 0.772 5.321 4.550 -0.001 0.000 0.334 79 Y C -0.995 174.994 175.900 0.149 0.000 1.185 79 Y CA -1.405 56.725 58.100 0.049 0.000 1.053 79 Y CB 1.265 39.705 38.460 -0.032 0.000 1.298 79 Y HN 0.441 nan 8.280 nan 0.000 0.459 80 R N 1.356 122.008 120.500 0.254 0.000 2.778 80 R HA 0.733 5.072 4.340 -0.001 0.000 0.277 80 R C -1.441 175.003 176.300 0.241 0.000 0.977 80 R CA -1.049 55.188 56.100 0.229 0.000 0.950 80 R CB 2.553 32.940 30.300 0.144 0.000 1.165 80 R HN 0.722 nan 8.270 nan 0.000 0.474 81 I N 0.906 121.597 120.570 0.201 0.000 2.433 81 I HA 0.176 4.345 4.170 -0.001 0.000 0.292 81 I C -0.666 175.562 176.117 0.184 0.000 1.001 81 I CA -0.615 60.779 61.300 0.156 0.000 1.119 81 I CB 1.899 39.880 38.000 -0.033 0.000 1.289 81 I HN 0.422 nan 8.210 nan 0.000 0.438 82 D N 5.513 126.030 120.400 0.195 0.000 2.462 82 D HA 0.166 4.805 4.640 -0.001 0.000 0.249 82 D C 0.467 176.849 176.300 0.136 0.000 1.117 82 D CA -0.277 53.816 54.000 0.154 0.000 0.900 82 D CB 0.943 41.806 40.800 0.106 0.000 1.039 82 D HN 0.375 nan 8.370 nan 0.000 0.516 83 D N 2.323 122.822 120.400 0.164 0.000 2.117 83 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 83 D C 1.678 177.958 176.300 -0.034 0.000 0.987 83 D CA 1.042 55.118 54.000 0.127 0.000 0.829 83 D CB 0.210 41.106 40.800 0.160 0.000 0.961 83 D HN 0.780 nan 8.370 nan 0.000 0.460 84 E N -0.074 120.122 120.200 -0.006 0.000 2.268 84 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 84 E C 0.731 177.154 176.600 -0.295 0.000 0.995 84 E CA 1.116 57.439 56.400 -0.129 0.000 0.836 84 E CB -0.279 29.345 29.700 -0.127 0.000 0.763 84 E HN 0.379 nan 8.360 nan 0.000 0.491 85 H N 0.645 119.642 119.070 -0.121 0.000 2.528 85 H HA 0.128 4.683 4.556 -0.001 0.000 0.282 85 H C -0.249 174.920 175.328 -0.264 0.000 1.097 85 H CA 0.522 56.486 56.048 -0.141 0.000 1.121 85 H CB 0.739 30.451 29.762 -0.083 0.000 1.590 85 H HN 0.246 nan 8.280 nan 0.000 0.553 86 T N -0.727 113.582 114.554 -0.408 0.000 3.398 86 T HA -0.244 4.106 4.350 -0.001 0.000 0.408 86 T C 0.067 174.331 174.700 -0.725 0.000 0.769 86 T CA 0.878 62.329 62.100 -1.082 0.000 2.018 86 T CB -2.181 66.200 68.868 -0.812 0.000 1.703 86 T HN 0.347 nan 8.240 nan 0.000 0.639 87 T N 1.011 115.362 114.554 -0.339 0.000 2.893 87 T HA 0.644 4.993 4.350 -0.001 0.000 0.293 87 T C -0.236 174.567 174.700 0.172 0.000 1.027 87 T CA -0.725 61.368 62.100 -0.012 0.000 0.988 87 T CB 2.138 71.007 68.868 0.001 0.000 1.043 87 T HN 0.388 nan 8.240 nan 0.000 0.461 88 V N 2.809 122.807 119.914 0.141 0.000 2.604 88 V HA 0.628 4.748 4.120 -0.001 0.000 0.305 88 V C -0.622 175.478 176.094 0.009 0.000 1.043 88 V CA -0.700 61.652 62.300 0.086 0.000 0.888 88 V CB 2.039 33.837 31.823 -0.041 0.000 0.995 88 V HN 0.713 nan 8.190 nan 0.000 0.429 89 V N 5.952 125.885 119.914 0.032 0.000 2.407 89 V HA 0.493 4.612 4.120 -0.001 0.000 0.291 89 V C -0.218 175.862 176.094 -0.023 0.000 1.018 89 V CA -0.454 61.839 62.300 -0.012 0.000 0.842 89 V CB 1.693 33.531 31.823 0.025 0.000 0.996 89 V HN 0.686 nan 8.190 nan 0.000 0.426 90 I N 5.405 125.860 120.570 -0.192 0.000 2.371 90 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 90 I C 0.989 177.063 176.117 -0.071 0.000 1.028 90 I CA 0.028 61.203 61.300 -0.208 0.000 1.345 90 I CB 1.226 38.825 38.000 -0.667 0.000 1.407 90 I HN 0.576 nan 8.210 nan 0.000 0.501 91 L N 5.224 126.462 121.223 0.024 0.000 2.253 91 L HA 0.263 4.602 4.340 -0.001 0.000 0.205 91 L C 0.676 177.587 176.870 0.069 0.000 1.078 91 L CA 0.475 55.345 54.840 0.051 0.000 0.805 91 L CB -0.215 41.878 42.059 0.055 0.000 0.963 91 L HN 0.544 nan 8.230 nan 0.000 0.459 92 R N -0.399 120.148 120.500 0.079 0.000 2.707 92 R HA 0.634 4.973 4.340 -0.001 0.000 0.272 92 R C -1.436 174.937 176.300 0.122 0.000 1.011 92 R CA -0.540 55.620 56.100 0.100 0.000 0.893 92 R CB 2.777 33.129 30.300 0.086 0.000 1.233 92 R HN -0.297 nan 8.270 nan 0.000 0.464 93 V N 1.069 121.067 119.914 0.140 0.000 2.638 93 V HA 0.410 4.530 4.120 -0.001 0.000 0.306 93 V C -0.922 175.262 176.094 0.150 0.000 1.052 93 V CA -0.736 61.661 62.300 0.161 0.000 0.885 93 V CB 2.367 34.293 31.823 0.171 0.000 0.999 93 V HN 0.710 nan 8.190 nan 0.000 0.424 94 D N 1.103 121.608 120.400 0.174 0.000 2.819 94 D HA 0.451 5.090 4.640 -0.001 0.000 0.232 94 D C -1.256 175.182 176.300 0.231 0.000 1.160 94 D CA -0.328 53.769 54.000 0.161 0.000 0.858 94 D CB 1.705 42.572 40.800 0.112 0.000 1.610 94 D HN 0.702 nan 8.370 nan 0.000 0.481 95 H N 3.402 122.536 119.070 0.106 0.000 2.689 95 H HA 0.499 5.055 4.556 -0.001 0.000 0.346 95 H C -1.085 174.287 175.328 0.075 0.000 1.037 95 H CA -0.741 55.377 56.048 0.116 0.000 1.234 95 H CB 1.044 30.870 29.762 0.107 0.000 1.572 95 H HN 0.243 nan 8.280 nan 0.000 0.524 96 R N 3.736 123.923 120.500 -0.523 0.000 2.468 96 R HA 0.250 4.590 4.340 -0.001 0.000 0.302 96 R C 0.523 176.540 176.300 -0.472 0.000 1.041 96 R CA -0.115 55.739 56.100 -0.411 0.000 0.899 96 R CB 1.530 31.731 30.300 -0.164 0.000 1.167 96 R HN 0.766 nan 8.270 nan 0.000 0.483 97 A N 1.880 124.414 122.820 -0.476 0.000 1.978 97 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 97 A C 0.883 178.410 177.584 -0.095 0.000 1.170 97 A CA 1.481 53.401 52.037 -0.194 0.000 0.636 97 A CB -0.015 18.966 19.000 -0.031 0.000 0.810 97 A HN 0.634 nan 8.150 nan 0.000 0.448 98 D N 0.000 120.346 120.400 -0.089 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 98 D CA 0.000 53.964 54.000 -0.061 0.000 0.868 98 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683