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 2c5r_1_A DATA FIRST_RESID 66 DATA SEQUENCE NLSACEVAVL DLYEQSNIRI PSDIIEDLVN QRLQSEQEVL NYIETQRTYW DATA SEQUENCE KLENQKKLYR GSLK 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 66 N HA 0.000 nan 4.740 nan 0.000 0.220 66 N C 0.000 175.510 175.510 0.000 0.000 1.280 66 N CA 0.000 53.050 53.050 0.001 0.000 0.885 66 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 67 L N 0.132 121.356 121.223 0.002 0.000 2.397 67 L HA 0.588 4.917 4.340 -0.018 0.000 0.251 67 L C 0.667 177.539 176.870 0.003 0.000 1.064 67 L CA -1.025 53.817 54.840 0.002 0.000 0.859 67 L CB 1.432 43.495 42.059 0.007 0.000 1.468 67 L HN 0.450 nan 8.230 nan 0.000 0.411 68 S N 0.236 115.937 115.700 0.002 0.000 2.560 68 S HA 0.264 4.723 4.470 -0.018 0.000 0.284 68 S C 1.186 175.791 174.600 0.009 0.000 1.327 68 S CA 0.182 58.383 58.200 0.003 0.000 1.055 68 S CB 1.391 64.591 63.200 -0.000 0.000 0.868 68 S HN 0.739 nan 8.310 nan 0.000 0.506 69 A N 3.379 126.204 122.820 0.009 0.000 1.978 69 A HA -0.138 4.171 4.320 -0.018 0.000 0.220 69 A C 2.452 180.046 177.584 0.017 0.000 1.170 69 A CA 1.910 53.954 52.037 0.012 0.000 0.636 69 A CB -1.736 17.269 19.000 0.009 0.000 0.810 69 A HN 1.421 nan 8.150 nan 0.000 0.448 70 C N -1.627 117.684 119.300 0.018 0.000 2.485 70 C HA 0.170 4.619 4.460 -0.018 0.000 0.277 70 C C 2.140 177.152 174.990 0.037 0.000 1.376 70 C CA 0.566 59.599 59.018 0.025 0.000 1.759 70 C CB -1.139 26.614 27.740 0.021 0.000 1.970 70 C HN 0.626 nan 8.230 nan 0.000 0.509 71 E N 1.566 121.786 120.200 0.033 0.000 2.005 71 E HA -0.167 4.172 4.350 -0.018 0.000 0.198 71 E C 2.347 178.979 176.600 0.053 0.000 1.010 71 E CA 2.088 58.515 56.400 0.044 0.000 0.825 71 E CB -0.330 29.387 29.700 0.029 0.000 0.769 71 E HN 0.483 nan 8.360 nan 0.000 0.456 72 V N 1.510 121.448 119.914 0.039 0.000 2.257 72 V HA -0.415 3.694 4.120 -0.018 0.000 0.257 72 V C 2.314 178.437 176.094 0.048 0.000 1.077 72 V CA 2.272 64.596 62.300 0.039 0.000 1.063 72 V CB -1.135 30.703 31.823 0.025 0.000 0.664 72 V HN 0.476 nan 8.190 nan 0.000 0.450 73 A N -0.858 121.987 122.820 0.042 0.000 1.917 73 A HA -0.185 4.124 4.320 -0.018 0.000 0.219 73 A C 2.337 179.953 177.584 0.054 0.000 1.182 73 A CA 2.517 54.578 52.037 0.039 0.000 0.633 73 A CB -0.637 18.381 19.000 0.030 0.000 0.819 73 A HN 0.409 nan 8.150 nan 0.000 0.448 74 V N -0.259 119.704 119.914 0.081 0.000 2.379 74 V HA -0.150 3.959 4.120 -0.018 0.000 0.243 74 V C 2.465 178.689 176.094 0.217 0.000 1.035 74 V CA 1.460 63.835 62.300 0.126 0.000 1.035 74 V CB -0.790 31.128 31.823 0.158 0.000 0.673 74 V HN 0.559 nan 8.190 nan 0.000 0.457 75 L N 0.402 121.741 121.223 0.194 0.000 2.151 75 L HA -0.280 4.049 4.340 -0.018 0.000 0.215 75 L C 2.166 179.133 176.870 0.161 0.000 1.084 75 L CA 1.730 56.681 54.840 0.185 0.000 0.764 75 L CB -0.782 41.331 42.059 0.090 0.000 0.891 75 L HN 0.386 nan 8.230 nan 0.000 0.435 76 D N -0.411 120.051 120.400 0.103 0.000 2.194 76 D HA -0.091 4.538 4.640 -0.018 0.000 0.204 76 D C 2.316 178.646 176.300 0.051 0.000 0.964 76 D CA 0.639 54.680 54.000 0.069 0.000 0.846 76 D CB -0.119 40.705 40.800 0.042 0.000 0.962 76 D HN 0.212 nan 8.370 nan 0.000 0.490 77 L N -0.238 121.002 121.223 0.029 0.000 2.013 77 L HA -0.266 4.063 4.340 -0.018 0.000 0.212 77 L C 2.143 178.976 176.870 -0.061 0.000 1.073 77 L CA 1.393 56.203 54.840 -0.051 0.000 0.753 77 L CB -0.255 41.726 42.059 -0.130 0.000 0.890 77 L HN 0.100 nan 8.230 nan 0.000 0.432 78 Y N -0.554 119.754 120.300 0.012 0.000 2.242 78 Y HA -0.283 4.256 4.550 -0.018 0.000 0.291 78 Y C 2.609 178.514 175.900 0.007 0.000 1.137 78 Y CA 1.709 59.816 58.100 0.011 0.000 1.181 78 Y CB -0.163 38.304 38.460 0.013 0.000 0.989 78 Y HN 0.236 nan 8.280 nan 0.000 0.527 79 E N 0.175 120.467 120.200 0.153 0.000 2.051 79 E HA -0.269 4.070 4.350 -0.018 0.000 0.192 79 E C 2.031 178.660 176.600 0.049 0.000 0.991 79 E CA 1.536 57.988 56.400 0.085 0.000 0.799 79 E CB -0.082 29.656 29.700 0.063 0.000 0.748 79 E HN 0.488 nan 8.360 nan 0.000 0.449 80 Q N -0.425 119.393 119.800 0.031 0.000 2.197 80 Q HA -0.128 4.201 4.340 -0.018 0.000 0.207 80 Q C 1.874 177.877 176.000 0.005 0.000 0.984 80 Q CA 1.507 57.316 55.803 0.010 0.000 0.869 80 Q CB -0.021 28.714 28.738 -0.005 0.000 0.906 80 Q HN 0.082 nan 8.270 nan 0.000 0.426 81 S N 0.203 115.906 115.700 0.004 0.000 2.575 81 S HA 0.040 4.499 4.470 -0.018 0.000 0.215 81 S C -0.292 174.326 174.600 0.030 0.000 0.966 81 S CA -0.212 57.990 58.200 0.002 0.000 0.911 81 S CB 0.063 63.245 63.200 -0.029 0.000 0.780 81 S HN 0.394 nan 8.310 nan 0.000 0.514 82 N N 1.536 120.262 118.700 0.043 0.000 2.671 82 N HA -0.165 4.564 4.740 -0.018 0.000 0.261 82 N C -0.976 174.570 175.510 0.060 0.000 1.053 82 N CA 0.711 53.788 53.050 0.045 0.000 0.732 82 N CB -1.266 37.238 38.487 0.028 0.000 0.887 82 N HN 0.451 nan 8.380 nan 0.000 0.546 83 I N 1.119 121.749 120.570 0.099 0.000 2.410 83 I HA 0.237 4.396 4.170 -0.018 0.000 0.286 83 I C 0.630 176.790 176.117 0.071 0.000 1.009 83 I CA -0.667 60.699 61.300 0.110 0.000 1.111 83 I CB 1.517 39.651 38.000 0.225 0.000 1.262 83 I HN -0.136 nan 8.210 nan 0.000 0.443 84 R N 5.934 126.445 120.500 0.019 0.000 2.389 84 R HA 0.422 4.751 4.340 -0.018 0.000 0.295 84 R C -0.553 175.706 176.300 -0.068 0.000 1.075 84 R CA -0.536 55.552 56.100 -0.021 0.000 1.005 84 R CB 0.962 31.243 30.300 -0.032 0.000 0.987 84 R HN 0.425 nan 8.270 nan 0.000 0.452 85 I N 5.162 125.666 120.570 -0.110 0.000 2.342 85 I HA 0.194 4.353 4.170 -0.018 0.000 0.291 85 I C -1.757 174.266 176.117 -0.156 0.000 1.010 85 I CA -2.699 58.495 61.300 -0.177 0.000 1.308 85 I CB 0.767 38.622 38.000 -0.242 0.000 1.400 85 I HN 0.306 nan 8.210 nan 0.000 0.488 86 P HA 0.047 nan 4.420 nan 0.000 0.266 86 P C 0.807 177.982 177.300 -0.208 0.000 1.193 86 P CA 0.046 62.991 63.100 -0.259 0.000 0.770 86 P CB 0.442 31.867 31.700 -0.458 0.000 0.836 87 S N 0.384 115.976 115.700 -0.180 0.000 2.453 87 S HA -0.138 4.321 4.470 -0.018 0.000 0.231 87 S C 0.997 175.546 174.600 -0.085 0.000 1.005 87 S CA 1.116 59.248 58.200 -0.112 0.000 0.949 87 S CB -0.801 62.348 63.200 -0.085 0.000 0.774 87 S HN 0.437 nan 8.310 nan 0.000 0.510 88 D N 2.484 122.809 120.400 -0.126 0.000 2.123 88 D HA -0.076 4.553 4.640 -0.018 0.000 0.196 88 D C 1.710 178.042 176.300 0.053 0.000 0.992 88 D CA 1.302 55.293 54.000 -0.016 0.000 0.833 88 D CB -0.466 40.354 40.800 0.033 0.000 0.954 88 D HN 0.413 nan 8.370 nan 0.000 0.455 89 I N 0.742 121.317 120.570 0.009 0.000 2.179 89 I HA -0.220 3.939 4.170 -0.018 0.000 0.242 89 I C 2.136 178.291 176.117 0.062 0.000 1.088 89 I CA 0.661 61.996 61.300 0.058 0.000 1.357 89 I CB -0.311 37.685 38.000 -0.007 0.000 1.051 89 I HN 0.062 nan 8.210 nan 0.000 0.409 90 I N 0.748 121.322 120.570 0.008 0.000 2.163 90 I HA -0.295 3.864 4.170 -0.018 0.000 0.243 90 I C 2.521 178.658 176.117 0.034 0.000 1.085 90 I CA 1.690 63.000 61.300 0.016 0.000 1.347 90 I CB -1.226 36.766 38.000 -0.013 0.000 1.044 90 I HN 0.263 nan 8.210 nan 0.000 0.408 91 E N 1.504 121.721 120.200 0.028 0.000 2.035 91 E HA -0.251 4.088 4.350 -0.018 0.000 0.204 91 E C 1.829 178.459 176.600 0.051 0.000 1.025 91 E CA 2.024 58.444 56.400 0.033 0.000 0.835 91 E CB -0.199 29.522 29.700 0.035 0.000 0.764 91 E HN 0.385 nan 8.360 nan 0.000 0.457 92 D N -0.384 120.071 120.400 0.093 0.000 2.123 92 D HA -0.171 4.458 4.640 -0.018 0.000 0.196 92 D C 2.026 178.386 176.300 0.099 0.000 0.992 92 D CA 0.738 54.812 54.000 0.124 0.000 0.833 92 D CB -0.430 40.494 40.800 0.206 0.000 0.954 92 D HN 0.118 nan 8.370 nan 0.000 0.455 93 L N 1.137 122.461 121.223 0.168 0.000 2.013 93 L HA -0.204 4.125 4.340 -0.018 0.000 0.212 93 L C 2.540 179.380 176.870 -0.051 0.000 1.073 93 L CA 1.575 56.447 54.840 0.054 0.000 0.753 93 L CB -0.754 41.389 42.059 0.140 0.000 0.890 93 L HN 0.085 nan 8.230 nan 0.000 0.432 94 V N -1.358 118.548 119.914 -0.014 0.000 2.287 94 V HA -0.238 3.871 4.120 -0.018 0.000 0.248 94 V C 1.312 177.376 176.094 -0.049 0.000 1.053 94 V CA 1.943 64.226 62.300 -0.027 0.000 1.027 94 V CB -1.504 30.312 31.823 -0.011 0.000 0.646 94 V HN 0.645 nan 8.190 nan 0.000 0.447 95 N N 1.879 120.552 118.700 -0.045 0.000 2.938 95 N HA 0.063 4.792 4.740 -0.018 0.000 0.286 95 N C 0.742 176.191 175.510 -0.101 0.000 1.316 95 N CA 0.557 53.574 53.050 -0.055 0.000 1.063 95 N CB -0.179 38.287 38.487 -0.034 0.000 1.388 95 N HN 0.821 nan 8.380 nan 0.000 0.545 96 Q N -0.731 118.991 119.800 -0.131 0.000 1.921 96 Q HA 0.111 4.440 4.340 -0.018 0.000 0.192 96 Q C -0.335 175.587 176.000 -0.130 0.000 0.755 96 Q CA -0.431 55.270 55.803 -0.170 0.000 0.904 96 Q CB 0.609 29.147 28.738 -0.335 0.000 1.222 96 Q HN 0.090 nan 8.270 nan 0.000 0.417 97 R N 1.658 122.101 120.500 -0.094 0.000 3.013 97 R HA -0.171 4.158 4.340 -0.018 0.000 0.232 97 R C -0.051 176.209 176.300 -0.068 0.000 0.854 97 R CA 0.595 56.656 56.100 -0.066 0.000 0.580 97 R CB -2.691 27.582 30.300 -0.045 0.000 1.030 97 R HN 0.388 nan 8.270 nan 0.000 0.489 98 L N 0.353 121.523 121.223 -0.088 0.000 2.467 98 L HA -0.052 4.277 4.340 -0.018 0.000 0.270 98 L C 1.902 178.754 176.870 -0.031 0.000 1.205 98 L CA 0.259 55.059 54.840 -0.067 0.000 0.828 98 L CB 0.246 42.258 42.059 -0.078 0.000 1.101 98 L HN 0.256 nan 8.230 nan 0.000 0.479 99 Q N 0.486 120.275 119.800 -0.018 0.000 2.390 99 Q HA 0.050 4.379 4.340 -0.018 0.000 0.216 99 Q C 0.461 176.463 176.000 0.003 0.000 0.916 99 Q CA 0.249 56.048 55.803 -0.007 0.000 0.911 99 Q CB 0.621 29.354 28.738 -0.008 0.000 1.035 99 Q HN 0.846 nan 8.270 nan 0.000 0.541 100 S N -0.176 115.529 115.700 0.010 0.000 2.693 100 S HA 0.234 4.693 4.470 -0.018 0.000 0.276 100 S C 0.505 175.121 174.600 0.026 0.000 1.192 100 S CA -0.760 57.450 58.200 0.016 0.000 0.994 100 S CB 1.407 64.618 63.200 0.018 0.000 1.012 100 S HN 0.100 nan 8.310 nan 0.000 0.550 101 E N 0.084 120.301 120.200 0.028 0.000 2.072 101 E HA -0.164 4.175 4.350 -0.018 0.000 0.190 101 E C 1.903 178.532 176.600 0.049 0.000 0.982 101 E CA 0.739 57.163 56.400 0.039 0.000 0.803 101 E CB -0.207 29.512 29.700 0.032 0.000 0.755 101 E HN 0.613 nan 8.360 nan 0.000 0.453 102 Q N 1.325 121.149 119.800 0.039 0.000 2.103 102 Q HA -0.282 4.047 4.340 -0.018 0.000 0.213 102 Q C 1.673 177.710 176.000 0.063 0.000 1.008 102 Q CA 2.066 57.895 55.803 0.044 0.000 0.879 102 Q CB -0.163 28.594 28.738 0.032 0.000 0.946 102 Q HN 0.342 nan 8.270 nan 0.000 0.413 103 E N -1.324 118.911 120.200 0.057 0.000 2.047 103 E HA -0.135 4.204 4.350 -0.018 0.000 0.191 103 E C 2.034 178.702 176.600 0.113 0.000 0.987 103 E CA 1.316 57.758 56.400 0.071 0.000 0.799 103 E CB -0.083 29.640 29.700 0.039 0.000 0.752 103 E HN 0.178 nan 8.360 nan 0.000 0.449 104 V N 1.971 121.944 119.914 0.099 0.000 2.250 104 V HA -0.313 3.796 4.120 -0.018 0.000 0.250 104 V C 2.401 178.616 176.094 0.201 0.000 1.060 104 V CA 1.915 64.299 62.300 0.141 0.000 1.030 104 V CB -0.591 31.294 31.823 0.103 0.000 0.643 104 V HN 0.325 nan 8.190 nan 0.000 0.445 105 L N 0.076 121.401 121.223 0.169 0.000 2.013 105 L HA -0.290 4.039 4.340 -0.018 0.000 0.212 105 L C 2.353 179.325 176.870 0.170 0.000 1.073 105 L CA 2.418 57.372 54.840 0.189 0.000 0.753 105 L CB -0.536 41.595 42.059 0.121 0.000 0.890 105 L HN 0.478 nan 8.230 nan 0.000 0.432 106 N N -1.764 117.020 118.700 0.139 0.000 2.166 106 N HA -0.277 4.452 4.740 -0.018 0.000 0.186 106 N C 1.760 177.349 175.510 0.132 0.000 1.019 106 N CA 1.425 54.547 53.050 0.120 0.000 0.856 106 N CB -0.243 38.309 38.487 0.108 0.000 0.993 106 N HN 0.378 nan 8.380 nan 0.000 0.426 107 Y N 1.781 122.114 120.300 0.055 0.000 2.163 107 Y HA -0.050 4.489 4.550 -0.018 0.000 0.288 107 Y C 2.009 177.938 175.900 0.049 0.000 1.136 107 Y CA 1.165 59.290 58.100 0.042 0.000 1.147 107 Y CB -0.299 38.179 38.460 0.029 0.000 0.987 107 Y HN -0.013 nan 8.280 nan 0.000 0.509 108 I N 0.157 120.749 120.570 0.038 0.000 2.208 108 I HA -0.295 3.864 4.170 -0.018 0.000 0.245 108 I C 2.252 178.335 176.117 -0.058 0.000 1.097 108 I CA 1.569 62.838 61.300 -0.052 0.000 1.363 108 I CB -0.392 37.633 38.000 0.042 0.000 1.051 108 I HN 0.264 nan 8.210 nan 0.000 0.413 109 E N 0.401 120.631 120.200 0.051 0.000 2.153 109 E HA -0.162 4.177 4.350 -0.018 0.000 0.194 109 E C 2.178 178.782 176.600 0.007 0.000 0.988 109 E CA 1.542 57.984 56.400 0.071 0.000 0.811 109 E CB -0.329 29.434 29.700 0.105 0.000 0.746 109 E HN 0.510 nan 8.360 nan 0.000 0.466 110 T N 1.217 115.731 114.554 -0.066 0.000 2.777 110 T HA -0.131 4.208 4.350 -0.018 0.000 0.266 110 T C 1.790 176.444 174.700 -0.076 0.000 1.040 110 T CA 0.980 63.032 62.100 -0.080 0.000 1.141 110 T CB -0.021 68.765 68.868 -0.137 0.000 0.868 110 T HN -0.009 nan 8.240 nan 0.000 0.444 111 Q N 0.902 120.598 119.800 -0.174 0.000 2.123 111 Q HA 0.119 4.448 4.340 -0.018 0.000 0.199 111 Q C 2.504 178.610 176.000 0.176 0.000 0.966 111 Q CA 1.034 56.789 55.803 -0.079 0.000 0.845 111 Q CB -0.281 28.321 28.738 -0.228 0.000 0.907 111 Q HN 0.461 nan 8.270 nan 0.000 0.439 112 R N -0.577 119.986 120.500 0.104 0.000 2.103 112 R HA -0.099 4.230 4.340 -0.018 0.000 0.242 112 R C 2.079 178.469 176.300 0.150 0.000 1.142 112 R CA 1.762 57.946 56.100 0.140 0.000 0.960 112 R CB -0.754 29.594 30.300 0.079 0.000 0.858 112 R HN 0.247 nan 8.270 nan 0.000 0.439 113 T N 0.643 115.255 114.554 0.097 0.000 2.821 113 T HA -0.164 4.175 4.350 -0.018 0.000 0.267 113 T C 1.503 176.231 174.700 0.047 0.000 1.046 113 T CA 1.131 63.267 62.100 0.060 0.000 1.139 113 T CB -0.387 68.500 68.868 0.032 0.000 0.871 113 T HN 0.315 nan 8.240 nan 0.000 0.454 114 Y N 0.160 120.420 120.300 -0.066 0.000 2.128 114 Y HA -0.209 4.331 4.550 -0.017 0.000 0.284 114 Y C 1.778 177.548 175.900 -0.218 0.000 1.154 114 Y CA 1.266 59.245 58.100 -0.200 0.000 1.149 114 Y CB -0.342 37.916 38.460 -0.336 0.000 0.976 114 Y HN 0.281 nan 8.280 nan 0.000 0.505 115 W N 0.473 121.849 121.300 0.126 0.000 2.737 115 W HA 0.074 4.722 4.660 -0.020 0.000 0.262 115 W C 2.478 178.983 176.519 -0.024 0.000 1.282 115 W CA 0.517 57.896 57.345 0.057 0.000 1.386 115 W CB -0.037 29.502 29.460 0.132 0.000 1.099 115 W HN -0.096 nan 8.180 nan 0.000 0.621 116 K N 0.313 120.825 120.400 0.186 0.000 2.103 116 K HA -0.215 4.094 4.320 -0.018 0.000 0.207 116 K C 1.701 178.312 176.600 0.019 0.000 1.048 116 K CA 1.235 57.574 56.287 0.087 0.000 0.930 116 K CB -0.204 32.332 32.500 0.059 0.000 0.716 116 K HN 0.077 nan 8.250 nan 0.000 0.444 117 L N 1.335 122.520 121.223 -0.063 0.000 2.102 117 L HA -0.036 4.293 4.340 -0.018 0.000 0.202 117 L C 2.333 179.102 176.870 -0.168 0.000 1.076 117 L CA 1.593 56.353 54.840 -0.134 0.000 0.761 117 L CB -1.080 40.857 42.059 -0.204 0.000 0.921 117 L HN 0.208 nan 8.230 nan 0.000 0.444 118 E N 0.243 120.273 120.200 -0.284 0.000 2.070 118 E HA -0.232 4.107 4.350 -0.018 0.000 0.197 118 E C 1.874 178.461 176.600 -0.021 0.000 1.004 118 E CA 1.489 57.745 56.400 -0.239 0.000 0.805 118 E CB -0.135 29.330 29.700 -0.391 0.000 0.744 118 E HN 0.319 nan 8.360 nan 0.000 0.451 119 N N -0.012 118.735 118.700 0.077 0.000 2.512 119 N HA -0.088 4.642 4.740 -0.018 0.000 0.183 119 N C 1.186 176.723 175.510 0.045 0.000 1.073 119 N CA 0.464 53.574 53.050 0.100 0.000 0.911 119 N CB 0.032 38.599 38.487 0.134 0.000 0.964 119 N HN 0.334 nan 8.380 nan 0.000 0.447 120 Q N 0.273 120.082 119.800 0.014 0.000 2.425 120 Q HA 0.095 4.424 4.340 -0.018 0.000 0.204 120 Q C -0.241 175.756 176.000 -0.005 0.000 0.933 120 Q CA 0.211 56.015 55.803 0.002 0.000 0.939 120 Q CB 0.339 29.071 28.738 -0.011 0.000 1.044 120 Q HN 0.156 nan 8.270 nan 0.000 0.513 121 K N 1.589 121.983 120.400 -0.011 0.000 2.368 121 K HA 0.054 4.364 4.320 -0.018 0.000 0.282 121 K C -0.427 176.179 176.600 0.010 0.000 1.035 121 K CA 0.198 56.479 56.287 -0.010 0.000 0.973 121 K CB 0.663 33.151 32.500 -0.021 0.000 0.957 121 K HN -0.108 nan 8.250 nan 0.000 0.474 122 K N 3.829 124.239 120.400 0.017 0.000 2.201 122 K HA 0.152 4.461 4.320 -0.018 0.000 0.278 122 K C -0.641 175.988 176.600 0.048 0.000 1.027 122 K CA -0.709 55.596 56.287 0.029 0.000 0.909 122 K CB 0.652 33.170 32.500 0.030 0.000 1.062 122 K HN 0.332 nan 8.250 nan 0.000 0.465 123 L N 5.089 126.338 121.223 0.043 0.000 2.397 123 L HA 0.153 4.482 4.340 -0.018 0.000 0.271 123 L C -1.041 175.877 176.870 0.079 0.000 1.148 123 L CA -0.010 54.866 54.840 0.059 0.000 0.825 123 L CB 0.376 42.455 42.059 0.033 0.000 1.117 123 L HN 0.573 nan 8.230 nan 0.000 0.456 124 Y N 5.177 125.477 120.300 0.001 0.000 2.452 124 Y HA 0.367 4.917 4.550 -0.000 0.000 0.348 124 Y C 0.039 175.939 175.900 0.001 0.000 0.985 124 Y CA -0.323 57.777 58.100 0.000 0.000 1.214 124 Y CB 0.204 38.663 38.460 -0.001 0.000 1.136 124 Y HN 0.567 nan 8.280 nan 0.000 0.523 125 R N 4.297 124.432 120.500 -0.608 0.000 2.205 125 R HA 0.206 4.535 4.340 -0.018 0.000 0.342 125 R C 0.898 176.866 176.300 -0.554 0.000 1.058 125 R CA 0.211 56.061 56.100 -0.418 0.000 0.904 125 R CB 0.738 30.889 30.300 -0.248 0.000 1.089 125 R HN 1.017 nan 8.270 nan 0.000 0.471 126 G N 0.254 108.878 108.800 -0.292 0.000 2.986 126 G HA2 -0.055 3.894 3.960 -0.018 0.000 0.213 126 G HA3 -0.055 3.894 3.960 -0.018 0.000 0.213 126 G C 0.757 175.617 174.900 -0.066 0.000 1.156 126 G CA 0.020 45.047 45.100 -0.122 0.000 0.763 126 G HN 0.510 nan 8.290 nan 0.000 0.547 127 S N -0.714 114.941 115.700 -0.076 0.000 2.727 127 S HA 0.091 4.551 4.470 -0.018 0.000 0.249 127 S C 1.620 176.191 174.600 -0.048 0.000 1.079 127 S CA 0.148 58.322 58.200 -0.044 0.000 0.912 127 S CB 0.115 63.301 63.200 -0.023 0.000 0.861 127 S HN 0.214 nan 8.310 nan 0.000 0.484 128 L N 1.884 123.069 121.223 -0.064 0.000 2.539 128 L HA -0.380 3.949 4.340 -0.018 0.000 0.223 128 L C 0.457 177.306 176.870 -0.036 0.000 1.139 128 L CA 2.736 57.544 54.840 -0.053 0.000 0.854 128 L CB -0.718 41.302 42.059 -0.066 0.000 0.954 128 L HN 0.501 nan 8.230 nan 0.000 0.445 129 K N 0.000 120.376 120.400 -0.040 0.000 2.780 129 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 129 K CA 0.000 nan 56.287 nan 0.000 0.838 129 K CB 0.000 nan 32.500 nan 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543