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_B 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 0.000 175.513 175.510 0.004 0.000 1.280 66 N CA 0.000 53.053 53.050 0.004 0.000 0.885 66 N CB 0.000 38.488 38.487 0.002 0.000 1.341 67 L N 0.332 121.559 121.223 0.007 0.000 2.286 67 L HA 0.630 4.971 4.340 0.000 0.000 0.265 67 L C 1.300 178.175 176.870 0.008 0.000 1.012 67 L CA -1.003 53.842 54.840 0.008 0.000 0.818 67 L CB 1.209 43.277 42.059 0.014 0.000 1.337 67 L HN 0.371 nan 8.230 nan 0.000 0.438 68 S N 0.321 116.025 115.700 0.007 0.000 2.560 68 S HA 0.136 4.606 4.470 0.000 0.000 0.276 68 S C 1.184 175.791 174.600 0.012 0.000 1.350 68 S CA 0.133 58.337 58.200 0.007 0.000 1.024 68 S CB 1.022 64.225 63.200 0.005 0.000 0.864 68 S HN 0.748 nan 8.310 nan 0.000 0.536 69 A N 2.419 125.245 122.820 0.010 0.000 1.865 69 A HA -0.117 4.204 4.320 0.000 0.000 0.217 69 A C 2.620 180.214 177.584 0.017 0.000 1.191 69 A CA 1.841 53.886 52.037 0.012 0.000 0.623 69 A CB -1.896 17.109 19.000 0.009 0.000 0.826 69 A HN 1.476 nan 8.150 nan 0.000 0.444 70 C N -0.979 118.332 119.300 0.017 0.000 2.440 70 C HA -0.006 4.454 4.460 0.000 0.000 0.278 70 C C 2.273 177.284 174.990 0.036 0.000 1.295 70 C CA 0.844 59.876 59.018 0.023 0.000 1.738 70 C CB -1.569 26.184 27.740 0.022 0.000 1.987 70 C HN 0.653 nan 8.230 nan 0.000 0.492 71 E N 1.224 121.445 120.200 0.036 0.000 2.048 71 E HA -0.216 4.134 4.350 0.000 0.000 0.202 71 E C 2.307 178.940 176.600 0.056 0.000 1.021 71 E CA 2.229 58.659 56.400 0.050 0.000 0.825 71 E CB -0.289 29.433 29.700 0.036 0.000 0.756 71 E HN 0.576 nan 8.360 nan 0.000 0.454 72 V N 1.081 121.019 119.914 0.040 0.000 2.380 72 V HA -0.334 3.786 4.120 0.000 0.000 0.251 72 V C 2.252 178.370 176.094 0.040 0.000 1.063 72 V CA 1.827 64.150 62.300 0.039 0.000 1.055 72 V CB -0.896 30.943 31.823 0.026 0.000 0.657 72 V HN 0.399 nan 8.190 nan 0.000 0.455 73 A N -0.188 122.652 122.820 0.033 0.000 1.892 73 A HA -0.189 4.131 4.320 0.000 0.000 0.218 73 A C 2.391 179.992 177.584 0.028 0.000 1.188 73 A CA 2.467 54.519 52.037 0.024 0.000 0.631 73 A CB -0.695 18.316 19.000 0.018 0.000 0.822 73 A HN 0.362 nan 8.150 nan 0.000 0.447 74 V N -0.020 119.925 119.914 0.052 0.000 2.283 74 V HA -0.195 3.925 4.120 0.000 0.000 0.243 74 V C 2.491 178.669 176.094 0.141 0.000 1.039 74 V CA 1.696 64.038 62.300 0.069 0.000 1.016 74 V CB -0.895 31.000 31.823 0.118 0.000 0.650 74 V HN 0.566 nan 8.190 nan 0.000 0.449 75 L N 0.477 121.811 121.223 0.185 0.000 2.197 75 L HA -0.251 4.089 4.340 0.000 0.000 0.215 75 L C 2.065 179.024 176.870 0.147 0.000 1.095 75 L CA 1.487 56.452 54.840 0.209 0.000 0.764 75 L CB -0.765 41.370 42.059 0.126 0.000 0.897 75 L HN 0.422 nan 8.230 nan 0.000 0.436 76 D N -0.511 119.938 120.400 0.081 0.000 2.249 76 D HA -0.056 4.584 4.640 0.000 0.000 0.205 76 D C 2.287 178.601 176.300 0.023 0.000 0.962 76 D CA 0.419 54.449 54.000 0.050 0.000 0.860 76 D CB -0.075 40.743 40.800 0.029 0.000 0.955 76 D HN 0.195 nan 8.370 nan 0.000 0.505 77 L N -0.027 121.185 121.223 -0.018 0.000 1.997 77 L HA -0.296 4.044 4.340 0.000 0.000 0.216 77 L C 2.210 179.011 176.870 -0.116 0.000 1.074 77 L CA 1.553 56.326 54.840 -0.111 0.000 0.763 77 L CB -0.325 41.595 42.059 -0.232 0.000 0.890 77 L HN 0.078 nan 8.230 nan 0.000 0.434 78 Y N -0.710 119.598 120.300 0.013 0.000 2.242 78 Y HA -0.259 4.294 4.550 0.004 0.000 0.291 78 Y C 2.592 178.496 175.900 0.008 0.000 1.137 78 Y CA 1.609 59.716 58.100 0.012 0.000 1.181 78 Y CB -0.254 38.215 38.460 0.014 0.000 0.989 78 Y HN 0.275 nan 8.280 nan 0.000 0.527 79 E N 0.134 120.426 120.200 0.153 0.000 2.072 79 E HA -0.243 4.107 4.350 0.000 0.000 0.191 79 E C 1.853 178.484 176.600 0.050 0.000 0.985 79 E CA 1.281 57.733 56.400 0.087 0.000 0.801 79 E CB -0.029 29.709 29.700 0.064 0.000 0.750 79 E HN 0.517 nan 8.360 nan 0.000 0.452 80 Q N -0.459 119.358 119.800 0.028 0.000 2.364 80 Q HA -0.014 4.326 4.340 0.000 0.000 0.209 80 Q C 1.488 177.494 176.000 0.009 0.000 0.977 80 Q CA 0.981 56.791 55.803 0.010 0.000 0.885 80 Q CB 0.256 28.990 28.738 -0.007 0.000 0.941 80 Q HN 0.037 nan 8.270 nan 0.000 0.464 81 S N 0.754 116.465 115.700 0.017 0.000 2.634 81 S HA 0.053 4.523 4.470 0.000 0.000 0.221 81 S C -0.238 174.390 174.600 0.047 0.000 0.952 81 S CA -0.242 57.972 58.200 0.024 0.000 0.930 81 S CB 0.078 63.282 63.200 0.007 0.000 0.780 81 S HN 0.410 nan 8.310 nan 0.000 0.498 82 N N 1.684 120.414 118.700 0.050 0.000 2.705 82 N HA -0.169 4.572 4.740 0.000 0.000 0.255 82 N C -0.827 174.718 175.510 0.058 0.000 1.008 82 N CA 0.752 53.830 53.050 0.046 0.000 0.742 82 N CB -1.379 37.126 38.487 0.029 0.000 0.906 82 N HN 0.478 nan 8.380 nan 0.000 0.541 83 I N 0.740 121.365 120.570 0.093 0.000 2.389 83 I HA 0.263 4.433 4.170 0.000 0.000 0.288 83 I C 0.715 176.861 176.117 0.047 0.000 0.999 83 I CA -0.682 60.674 61.300 0.092 0.000 1.129 83 I CB 1.549 39.669 38.000 0.201 0.000 1.288 83 I HN -0.187 nan 8.210 nan 0.000 0.444 84 R N 5.642 126.141 120.500 -0.002 0.000 2.438 84 R HA 0.446 4.786 4.340 0.000 0.000 0.287 84 R C -0.615 175.628 176.300 -0.095 0.000 1.077 84 R CA -0.577 55.500 56.100 -0.038 0.000 1.034 84 R CB 1.115 31.389 30.300 -0.044 0.000 0.993 84 R HN 0.430 nan 8.270 nan 0.000 0.459 85 I N 5.307 125.803 120.570 -0.123 0.000 2.304 85 I HA 0.216 4.386 4.170 0.000 0.000 0.291 85 I C -1.782 174.244 176.117 -0.151 0.000 1.018 85 I CA -2.876 58.313 61.300 -0.184 0.000 1.260 85 I CB 0.833 38.702 38.000 -0.218 0.000 1.390 85 I HN 0.331 nan 8.210 nan 0.000 0.475 86 P HA 0.037 nan 4.420 nan 0.000 0.267 86 P C 0.825 178.012 177.300 -0.189 0.000 1.201 86 P CA 0.048 63.003 63.100 -0.242 0.000 0.775 86 P CB 0.406 31.846 31.700 -0.434 0.000 0.854 87 S N -0.116 115.482 115.700 -0.170 0.000 2.489 87 S HA -0.107 4.363 4.470 0.000 0.000 0.228 87 S C 0.953 175.510 174.600 -0.071 0.000 0.995 87 S CA 0.839 58.979 58.200 -0.101 0.000 0.934 87 S CB -0.786 62.369 63.200 -0.076 0.000 0.771 87 S HN 0.392 nan 8.310 nan 0.000 0.522 88 D N 2.561 122.894 120.400 -0.112 0.000 2.149 88 D HA -0.057 4.584 4.640 0.000 0.000 0.198 88 D C 1.715 178.070 176.300 0.093 0.000 0.990 88 D CA 1.289 55.294 54.000 0.010 0.000 0.839 88 D CB -0.423 40.424 40.800 0.079 0.000 0.948 88 D HN 0.429 nan 8.370 nan 0.000 0.460 89 I N 0.670 121.271 120.570 0.052 0.000 2.226 89 I HA -0.206 3.964 4.170 0.000 0.000 0.245 89 I C 1.997 178.173 176.117 0.098 0.000 1.100 89 I CA 0.597 61.959 61.300 0.103 0.000 1.374 89 I CB -0.314 37.707 38.000 0.035 0.000 1.057 89 I HN 0.063 nan 8.210 nan 0.000 0.413 90 I N 0.802 121.395 120.570 0.038 0.000 2.090 90 I HA -0.266 3.904 4.170 0.000 0.000 0.236 90 I C 2.503 178.649 176.117 0.049 0.000 1.064 90 I CA 1.508 62.832 61.300 0.040 0.000 1.324 90 I CB -1.420 36.584 38.000 0.008 0.000 1.044 90 I HN 0.192 nan 8.210 nan 0.000 0.399 91 E N 1.449 121.671 120.200 0.037 0.000 2.170 91 E HA -0.285 4.065 4.350 0.000 0.000 0.229 91 E C 1.723 178.352 176.600 0.049 0.000 1.074 91 E CA 2.294 58.717 56.400 0.038 0.000 0.930 91 E CB -0.330 29.397 29.700 0.044 0.000 0.806 91 E HN 0.414 nan 8.360 nan 0.000 0.478 92 D N -1.026 119.432 120.400 0.096 0.000 2.264 92 D HA -0.097 4.543 4.640 0.000 0.000 0.208 92 D C 1.922 178.260 176.300 0.063 0.000 0.966 92 D CA 0.431 54.502 54.000 0.119 0.000 0.864 92 D CB -0.147 40.783 40.800 0.218 0.000 0.933 92 D HN 0.159 nan 8.370 nan 0.000 0.499 93 L N 0.688 121.976 121.223 0.108 0.000 2.095 93 L HA -0.081 4.259 4.340 0.000 0.000 0.204 93 L C 2.342 179.173 176.870 -0.065 0.000 1.080 93 L CA 0.806 55.644 54.840 -0.003 0.000 0.759 93 L CB -0.408 41.733 42.059 0.138 0.000 0.914 93 L HN -0.001 nan 8.230 nan 0.000 0.439 94 V N -1.691 118.211 119.914 -0.019 0.000 2.324 94 V HA -0.242 3.878 4.120 0.000 0.000 0.250 94 V C 1.665 177.726 176.094 -0.054 0.000 1.060 94 V CA 2.065 64.349 62.300 -0.028 0.000 1.042 94 V CB -1.415 30.403 31.823 -0.009 0.000 0.650 94 V HN 0.548 nan 8.190 nan 0.000 0.450 95 N N 1.332 119.996 118.700 -0.060 0.000 2.586 95 N HA 0.002 4.743 4.740 0.000 0.000 0.206 95 N C 1.071 176.509 175.510 -0.119 0.000 1.377 95 N CA 0.926 53.933 53.050 -0.072 0.000 0.871 95 N CB -0.172 38.284 38.487 -0.052 0.000 1.107 95 N HN 0.837 nan 8.380 nan 0.000 0.462 96 Q N -1.117 118.595 119.800 -0.147 0.000 1.921 96 Q HA 0.162 4.502 4.340 0.000 0.000 0.192 96 Q C -0.328 175.597 176.000 -0.124 0.000 0.755 96 Q CA -0.404 55.296 55.803 -0.172 0.000 0.904 96 Q CB 0.684 29.233 28.738 -0.314 0.000 1.222 96 Q HN -0.001 nan 8.270 nan 0.000 0.417 97 R N 1.509 121.954 120.500 -0.092 0.000 3.266 97 R HA -0.168 4.172 4.340 0.000 0.000 0.245 97 R C -0.078 176.189 176.300 -0.054 0.000 0.941 97 R CA 0.537 56.602 56.100 -0.058 0.000 0.638 97 R CB -2.655 27.620 30.300 -0.042 0.000 1.019 97 R HN 0.393 nan 8.270 nan 0.000 0.462 98 L N 0.031 121.213 121.223 -0.069 0.000 2.482 98 L HA -0.054 4.286 4.340 0.000 0.000 0.273 98 L C 1.923 178.782 176.870 -0.017 0.000 1.228 98 L CA 0.371 55.183 54.840 -0.046 0.000 0.827 98 L CB 0.216 42.248 42.059 -0.045 0.000 1.099 98 L HN 0.216 nan 8.230 nan 0.000 0.494 99 Q N -0.076 119.720 119.800 -0.007 0.000 2.350 99 Q HA 0.090 4.430 4.340 0.000 0.000 0.225 99 Q C 0.050 176.054 176.000 0.007 0.000 0.878 99 Q CA -0.012 55.791 55.803 -0.001 0.000 0.935 99 Q CB 0.826 29.562 28.738 -0.004 0.000 1.099 99 Q HN 0.823 nan 8.270 nan 0.000 0.527 100 S N -0.572 115.136 115.700 0.013 0.000 2.681 100 S HA 0.282 4.752 4.470 0.000 0.000 0.299 100 S C 0.452 175.068 174.600 0.027 0.000 1.113 100 S CA -0.826 57.385 58.200 0.018 0.000 1.013 100 S CB 1.647 64.857 63.200 0.018 0.000 1.076 100 S HN 0.060 nan 8.310 nan 0.000 0.534 101 E N 0.285 120.500 120.200 0.026 0.000 2.085 101 E HA -0.224 4.127 4.350 0.000 0.000 0.194 101 E C 1.811 178.437 176.600 0.043 0.000 0.994 101 E CA 1.169 57.590 56.400 0.034 0.000 0.801 101 E CB -0.158 29.555 29.700 0.022 0.000 0.743 101 E HN 0.546 nan 8.360 nan 0.000 0.453 102 Q N 0.940 120.760 119.800 0.034 0.000 2.112 102 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 102 Q C 1.583 177.618 176.000 0.057 0.000 0.987 102 Q CA 1.752 57.578 55.803 0.038 0.000 0.858 102 Q CB -0.051 28.704 28.738 0.028 0.000 0.905 102 Q HN 0.377 nan 8.270 nan 0.000 0.420 103 E N -1.343 118.892 120.200 0.058 0.000 2.051 103 E HA -0.087 4.263 4.350 0.000 0.000 0.189 103 E C 2.051 178.725 176.600 0.124 0.000 0.979 103 E CA 1.047 57.493 56.400 0.078 0.000 0.803 103 E CB 0.011 29.741 29.700 0.051 0.000 0.761 103 E HN 0.102 nan 8.360 nan 0.000 0.451 104 V N 2.040 122.019 119.914 0.108 0.000 2.231 104 V HA -0.317 3.803 4.120 0.000 0.000 0.250 104 V C 2.411 178.622 176.094 0.196 0.000 1.058 104 V CA 2.015 64.407 62.300 0.154 0.000 1.022 104 V CB -0.592 31.301 31.823 0.116 0.000 0.640 104 V HN 0.307 nan 8.190 nan 0.000 0.445 105 L N 0.193 121.504 121.223 0.147 0.000 2.013 105 L HA -0.289 4.051 4.340 0.000 0.000 0.212 105 L C 2.293 179.255 176.870 0.152 0.000 1.073 105 L CA 2.491 57.425 54.840 0.156 0.000 0.753 105 L CB -0.566 41.543 42.059 0.083 0.000 0.890 105 L HN 0.470 nan 8.230 nan 0.000 0.432 106 N N -1.812 116.963 118.700 0.125 0.000 2.166 106 N HA -0.267 4.473 4.740 0.000 0.000 0.186 106 N C 1.727 177.297 175.510 0.101 0.000 1.019 106 N CA 1.392 54.504 53.050 0.102 0.000 0.856 106 N CB -0.297 38.244 38.487 0.090 0.000 0.993 106 N HN 0.412 nan 8.380 nan 0.000 0.426 107 Y N 1.917 122.250 120.300 0.056 0.000 2.133 107 Y HA -0.086 4.463 4.550 -0.000 0.000 0.287 107 Y C 1.985 177.917 175.900 0.053 0.000 1.134 107 Y CA 1.262 59.388 58.100 0.043 0.000 1.133 107 Y CB -0.338 38.141 38.460 0.033 0.000 0.987 107 Y HN -0.022 nan 8.280 nan 0.000 0.502 108 I N 0.120 120.663 120.570 -0.045 0.000 2.163 108 I HA -0.307 3.863 4.170 0.000 0.000 0.243 108 I C 2.340 178.410 176.117 -0.078 0.000 1.085 108 I CA 1.586 62.838 61.300 -0.079 0.000 1.347 108 I CB -0.520 37.532 38.000 0.088 0.000 1.044 108 I HN 0.246 nan 8.210 nan 0.000 0.408 109 E N 0.748 120.968 120.200 0.035 0.000 2.097 109 E HA -0.200 4.151 4.350 0.000 0.000 0.196 109 E C 2.211 178.794 176.600 -0.028 0.000 1.000 109 E CA 1.980 58.405 56.400 0.041 0.000 0.804 109 E CB -0.662 29.084 29.700 0.076 0.000 0.740 109 E HN 0.499 nan 8.360 nan 0.000 0.454 110 T N 1.003 115.498 114.554 -0.098 0.000 2.833 110 T HA -0.147 4.203 4.350 0.000 0.000 0.269 110 T C 1.778 176.404 174.700 -0.124 0.000 1.054 110 T CA 1.151 63.184 62.100 -0.113 0.000 1.135 110 T CB -0.030 68.741 68.868 -0.162 0.000 0.869 110 T HN -0.006 nan 8.240 nan 0.000 0.466 111 Q N 0.703 120.373 119.800 -0.217 0.000 2.212 111 Q HA 0.175 4.516 4.340 0.000 0.000 0.199 111 Q C 2.477 178.564 176.000 0.145 0.000 0.950 111 Q CA 0.881 56.621 55.803 -0.105 0.000 0.863 111 Q CB -0.184 28.423 28.738 -0.218 0.000 0.944 111 Q HN 0.462 nan 8.270 nan 0.000 0.465 112 R N -0.650 119.895 120.500 0.076 0.000 2.083 112 R HA -0.104 4.237 4.340 0.000 0.000 0.237 112 R C 2.058 178.429 176.300 0.119 0.000 1.137 112 R CA 1.810 57.975 56.100 0.109 0.000 0.951 112 R CB -0.754 29.564 30.300 0.030 0.000 0.851 112 R HN 0.229 nan 8.270 nan 0.000 0.434 113 T N 0.683 115.279 114.554 0.069 0.000 2.833 113 T HA -0.195 4.156 4.350 0.000 0.000 0.269 113 T C 1.468 176.186 174.700 0.031 0.000 1.054 113 T CA 1.312 63.438 62.100 0.044 0.000 1.135 113 T CB -0.376 68.503 68.868 0.019 0.000 0.869 113 T HN 0.354 nan 8.240 nan 0.000 0.466 114 Y N 0.073 120.319 120.300 -0.089 0.000 2.114 114 Y HA -0.164 4.386 4.550 -0.001 0.000 0.284 114 Y C 1.857 177.631 175.900 -0.209 0.000 1.143 114 Y CA 1.184 59.151 58.100 -0.221 0.000 1.135 114 Y CB -0.350 37.882 38.460 -0.381 0.000 0.980 114 Y HN 0.247 nan 8.280 nan 0.000 0.499 115 W N 0.937 122.289 121.300 0.087 0.000 2.770 115 W HA 0.033 4.692 4.660 -0.001 0.000 0.256 115 W C 2.493 178.977 176.519 -0.058 0.000 1.291 115 W CA 0.764 58.116 57.345 0.011 0.000 1.396 115 W CB -0.012 29.518 29.460 0.115 0.000 1.114 115 W HN -0.008 nan 8.180 nan 0.000 0.637 116 K N 0.313 120.799 120.400 0.143 0.000 2.026 116 K HA -0.200 4.120 4.320 0.000 0.000 0.208 116 K C 1.793 178.396 176.600 0.005 0.000 1.048 116 K CA 1.257 57.586 56.287 0.070 0.000 0.929 116 K CB -0.372 32.154 32.500 0.044 0.000 0.713 116 K HN 0.035 nan 8.250 nan 0.000 0.439 117 L N 1.726 122.905 121.223 -0.074 0.000 2.072 117 L HA -0.072 4.269 4.340 0.000 0.000 0.205 117 L C 2.392 179.154 176.870 -0.181 0.000 1.079 117 L CA 1.659 56.418 54.840 -0.135 0.000 0.752 117 L CB -0.902 41.042 42.059 -0.192 0.000 0.906 117 L HN 0.284 nan 8.230 nan 0.000 0.436 118 E N 0.072 120.093 120.200 -0.297 0.000 2.038 118 E HA -0.202 4.148 4.350 0.000 0.000 0.195 118 E C 1.939 178.511 176.600 -0.046 0.000 1.000 118 E CA 1.323 57.557 56.400 -0.277 0.000 0.803 118 E CB -0.243 29.192 29.700 -0.441 0.000 0.750 118 E HN 0.348 nan 8.360 nan 0.000 0.448 119 N N 0.284 119.020 118.700 0.060 0.000 2.443 119 N HA -0.139 4.602 4.740 0.000 0.000 0.184 119 N C 1.506 177.036 175.510 0.034 0.000 1.037 119 N CA 0.670 53.770 53.050 0.085 0.000 0.896 119 N CB -0.104 38.453 38.487 0.118 0.000 0.959 119 N HN 0.350 nan 8.380 nan 0.000 0.442 120 Q N 0.476 120.279 119.800 0.005 0.000 2.389 120 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 120 Q C -0.133 175.862 176.000 -0.009 0.000 0.944 120 Q CA 0.319 56.120 55.803 -0.004 0.000 0.908 120 Q CB 0.297 29.025 28.738 -0.017 0.000 1.002 120 Q HN 0.180 nan 8.270 nan 0.000 0.493 121 K N 1.968 122.357 120.400 -0.019 0.000 2.484 121 K HA -0.041 4.279 4.320 0.000 0.000 0.280 121 K C -0.307 176.296 176.600 0.006 0.000 1.013 121 K CA 0.327 56.605 56.287 -0.017 0.000 1.029 121 K CB 0.457 32.940 32.500 -0.028 0.000 0.902 121 K HN -0.042 nan 8.250 nan 0.000 0.481 122 K N 4.016 124.423 120.400 0.013 0.000 2.234 122 K HA 0.120 4.440 4.320 0.000 0.000 0.282 122 K C -0.606 176.020 176.600 0.044 0.000 1.039 122 K CA -0.641 55.662 56.287 0.025 0.000 0.928 122 K CB 0.594 33.111 32.500 0.028 0.000 1.039 122 K HN 0.341 nan 8.250 nan 0.000 0.470 123 L N 5.400 126.647 121.223 0.040 0.000 2.349 123 L HA 0.207 4.547 4.340 0.000 0.000 0.275 123 L C -1.127 175.788 176.870 0.076 0.000 1.115 123 L CA -0.173 54.701 54.840 0.056 0.000 0.820 123 L CB 0.459 42.535 42.059 0.029 0.000 1.135 123 L HN 0.618 nan 8.230 nan 0.000 0.445 124 Y N 5.094 125.394 120.300 0.000 0.000 2.393 124 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 124 Y C -0.123 175.778 175.900 0.001 0.000 1.029 124 Y CA -0.294 57.805 58.100 -0.000 0.000 1.239 124 Y CB 0.371 38.831 38.460 -0.001 0.000 1.170 124 Y HN 0.614 nan 8.280 nan 0.000 0.515 125 R N 4.214 124.295 120.500 -0.698 0.000 2.215 125 R HA 0.286 4.626 4.340 0.000 0.000 0.336 125 R C 0.869 176.800 176.300 -0.615 0.000 0.996 125 R CA 0.073 55.884 56.100 -0.482 0.000 0.847 125 R CB 1.128 31.262 30.300 -0.276 0.000 1.127 125 R HN 0.979 nan 8.270 nan 0.000 0.465 126 G N 0.340 108.959 108.800 -0.302 0.000 2.880 126 G HA2 -0.085 3.876 3.960 0.000 0.000 0.209 126 G HA3 -0.085 3.876 3.960 0.000 0.000 0.209 126 G C 0.793 175.650 174.900 -0.072 0.000 1.157 126 G CA 0.134 45.164 45.100 -0.117 0.000 0.779 126 G HN 0.524 nan 8.290 nan 0.000 0.539 127 S N -0.743 114.905 115.700 -0.086 0.000 2.942 127 S HA 0.139 4.610 4.470 0.000 0.000 0.220 127 S C 1.549 176.116 174.600 -0.055 0.000 0.945 127 S CA 0.331 58.501 58.200 -0.050 0.000 0.851 127 S CB -0.259 62.922 63.200 -0.032 0.000 0.820 127 S HN 0.302 nan 8.310 nan 0.000 0.624 128 L N 0.689 121.873 121.223 -0.065 0.000 5.179 128 L HA -0.369 3.971 4.340 0.000 0.000 0.457 128 L C 0.043 176.891 176.870 -0.036 0.000 1.005 128 L CA 2.507 57.314 54.840 -0.054 0.000 0.835 128 L CB -1.128 40.890 42.059 -0.067 0.000 1.456 128 L HN 0.482 nan 8.230 nan 0.000 0.888 129 K N 0.000 120.381 120.400 -0.032 0.000 2.780 129 K HA 0.000 4.320 4.320 0.000 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