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_D 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 0.005 0.000 1.280 66 N CA 0.000 53.053 53.050 0.004 0.000 0.885 66 N CB 0.000 38.489 38.487 0.003 0.000 1.341 67 L N 0.058 121.285 121.223 0.006 0.000 2.568 67 L HA 0.598 4.939 4.340 0.001 0.000 0.257 67 L C 0.283 177.158 176.870 0.008 0.000 1.024 67 L CA -1.132 53.713 54.840 0.007 0.000 0.854 67 L CB 1.605 43.671 42.059 0.013 0.000 1.460 67 L HN 0.560 nan 8.230 nan 0.000 0.409 68 S N 0.457 116.160 115.700 0.006 0.000 2.563 68 S HA 0.238 4.709 4.470 0.001 0.000 0.284 68 S C 1.186 175.793 174.600 0.012 0.000 1.331 68 S CA 0.197 58.400 58.200 0.006 0.000 1.047 68 S CB 1.357 64.558 63.200 0.003 0.000 0.859 68 S HN 0.799 nan 8.310 nan 0.000 0.514 69 A N 3.304 126.130 122.820 0.010 0.000 1.908 69 A HA -0.120 4.201 4.320 0.001 0.000 0.218 69 A C 2.557 180.152 177.584 0.018 0.000 1.181 69 A CA 1.783 53.828 52.037 0.013 0.000 0.627 69 A CB -1.890 17.116 19.000 0.010 0.000 0.818 69 A HN 1.483 nan 8.150 nan 0.000 0.445 70 C N -0.911 118.400 119.300 0.017 0.000 2.429 70 C HA -0.057 4.404 4.460 0.001 0.000 0.277 70 C C 2.260 177.272 174.990 0.036 0.000 1.262 70 C CA 0.946 59.978 59.018 0.024 0.000 1.733 70 C CB -1.571 26.181 27.740 0.021 0.000 2.010 70 C HN 0.655 nan 8.230 nan 0.000 0.483 71 E N 1.118 121.339 120.200 0.036 0.000 2.035 71 E HA -0.219 4.132 4.350 0.001 0.000 0.204 71 E C 2.346 178.981 176.600 0.058 0.000 1.025 71 E CA 2.181 58.611 56.400 0.049 0.000 0.835 71 E CB -0.331 29.389 29.700 0.034 0.000 0.764 71 E HN 0.575 nan 8.360 nan 0.000 0.457 72 V N 1.223 121.162 119.914 0.042 0.000 2.278 72 V HA -0.367 3.754 4.120 0.001 0.000 0.251 72 V C 2.301 178.422 176.094 0.044 0.000 1.062 72 V CA 2.044 64.369 62.300 0.041 0.000 1.038 72 V CB -0.936 30.903 31.823 0.027 0.000 0.646 72 V HN 0.422 nan 8.190 nan 0.000 0.447 73 A N -0.375 122.467 122.820 0.036 0.000 1.883 73 A HA -0.192 4.129 4.320 0.001 0.000 0.217 73 A C 2.369 179.976 177.584 0.039 0.000 1.186 73 A CA 2.420 54.475 52.037 0.030 0.000 0.624 73 A CB -0.721 18.292 19.000 0.021 0.000 0.822 73 A HN 0.381 nan 8.150 nan 0.000 0.444 74 V N -0.070 119.882 119.914 0.064 0.000 2.379 74 V HA -0.201 3.920 4.120 0.001 0.000 0.245 74 V C 2.523 178.722 176.094 0.176 0.000 1.044 74 V CA 1.631 63.985 62.300 0.090 0.000 1.036 74 V CB -0.810 31.093 31.823 0.132 0.000 0.664 74 V HN 0.552 nan 8.190 nan 0.000 0.453 75 L N 0.256 121.589 121.223 0.183 0.000 2.043 75 L HA -0.246 4.095 4.340 0.001 0.000 0.212 75 L C 2.298 179.265 176.870 0.162 0.000 1.075 75 L CA 1.783 56.745 54.840 0.204 0.000 0.752 75 L CB -0.751 41.377 42.059 0.114 0.000 0.891 75 L HN 0.381 nan 8.230 nan 0.000 0.432 76 D N -0.253 120.201 120.400 0.089 0.000 2.224 76 D HA -0.131 4.510 4.640 0.001 0.000 0.205 76 D C 2.256 178.573 176.300 0.029 0.000 0.965 76 D CA 0.655 54.689 54.000 0.057 0.000 0.852 76 D CB -0.183 40.637 40.800 0.034 0.000 0.947 76 D HN 0.201 nan 8.370 nan 0.000 0.494 77 L N -0.308 120.910 121.223 -0.009 0.000 2.051 77 L HA -0.277 4.064 4.340 0.001 0.000 0.214 77 L C 2.054 178.846 176.870 -0.131 0.000 1.076 77 L CA 1.455 56.228 54.840 -0.111 0.000 0.758 77 L CB -0.260 41.655 42.059 -0.241 0.000 0.890 77 L HN 0.102 nan 8.230 nan 0.000 0.433 78 Y N -0.927 119.380 120.300 0.013 0.000 2.337 78 Y HA -0.157 4.394 4.550 0.002 0.000 0.293 78 Y C 2.571 178.475 175.900 0.007 0.000 1.123 78 Y CA 1.062 59.169 58.100 0.011 0.000 1.201 78 Y CB -0.077 38.391 38.460 0.013 0.000 1.011 78 Y HN 0.192 nan 8.280 nan 0.000 0.545 79 E N 0.022 120.308 120.200 0.144 0.000 2.047 79 E HA -0.242 4.109 4.350 0.001 0.000 0.191 79 E C 1.900 178.527 176.600 0.046 0.000 0.987 79 E CA 1.197 57.647 56.400 0.082 0.000 0.799 79 E CB -0.081 29.655 29.700 0.060 0.000 0.752 79 E HN 0.565 nan 8.360 nan 0.000 0.449 80 Q N -0.104 119.711 119.800 0.025 0.000 2.297 80 Q HA -0.087 4.254 4.340 0.001 0.000 0.208 80 Q C 1.773 177.775 176.000 0.004 0.000 0.981 80 Q CA 0.969 56.776 55.803 0.007 0.000 0.876 80 Q CB 0.056 28.790 28.738 -0.008 0.000 0.921 80 Q HN -0.020 nan 8.270 nan 0.000 0.446 81 S N 0.377 116.082 115.700 0.009 0.000 2.575 81 S HA 0.035 4.506 4.470 0.001 0.000 0.215 81 S C -0.167 174.457 174.600 0.040 0.000 0.966 81 S CA -0.190 58.019 58.200 0.015 0.000 0.911 81 S CB 0.105 63.301 63.200 -0.006 0.000 0.780 81 S HN 0.402 nan 8.310 nan 0.000 0.514 82 N N 1.349 120.077 118.700 0.047 0.000 2.738 82 N HA -0.152 4.589 4.740 0.001 0.000 0.249 82 N C -0.912 174.632 175.510 0.057 0.000 1.047 82 N CA 0.692 53.768 53.050 0.044 0.000 0.707 82 N CB -1.437 37.066 38.487 0.028 0.000 0.937 82 N HN 0.447 nan 8.380 nan 0.000 0.545 83 I N 1.067 121.693 120.570 0.092 0.000 2.389 83 I HA 0.230 4.400 4.170 0.001 0.000 0.288 83 I C 0.617 176.766 176.117 0.053 0.000 0.999 83 I CA -0.686 60.671 61.300 0.095 0.000 1.129 83 I CB 1.473 39.596 38.000 0.205 0.000 1.288 83 I HN -0.184 nan 8.210 nan 0.000 0.444 84 R N 6.080 126.583 120.500 0.004 0.000 2.389 84 R HA 0.412 4.752 4.340 0.001 0.000 0.295 84 R C -0.606 175.639 176.300 -0.091 0.000 1.075 84 R CA -0.505 55.574 56.100 -0.035 0.000 1.005 84 R CB 0.881 31.157 30.300 -0.040 0.000 0.987 84 R HN 0.417 nan 8.270 nan 0.000 0.452 85 I N 5.129 125.622 120.570 -0.129 0.000 2.325 85 I HA 0.199 4.370 4.170 0.001 0.000 0.291 85 I C -1.739 174.281 176.117 -0.162 0.000 1.019 85 I CA -2.830 58.353 61.300 -0.195 0.000 1.302 85 I CB 0.608 38.463 38.000 -0.241 0.000 1.401 85 I HN 0.322 nan 8.210 nan 0.000 0.485 86 P HA 0.010 nan 4.420 nan 0.000 0.267 86 P C 0.842 178.018 177.300 -0.206 0.000 1.195 86 P CA 0.093 63.040 63.100 -0.254 0.000 0.773 86 P CB 0.412 31.848 31.700 -0.440 0.000 0.837 87 S N -0.260 115.329 115.700 -0.184 0.000 2.496 87 S HA -0.088 4.383 4.470 0.001 0.000 0.224 87 S C 0.925 175.470 174.600 -0.091 0.000 0.996 87 S CA 0.751 58.883 58.200 -0.114 0.000 0.927 87 S CB -0.723 62.428 63.200 -0.081 0.000 0.774 87 S HN 0.384 nan 8.310 nan 0.000 0.524 88 D N 2.216 122.528 120.400 -0.147 0.000 2.178 88 D HA 0.009 4.650 4.640 0.001 0.000 0.201 88 D C 1.681 178.004 176.300 0.037 0.000 0.980 88 D CA 1.069 55.040 54.000 -0.048 0.000 0.842 88 D CB -0.320 40.434 40.800 -0.077 0.000 0.948 88 D HN 0.413 nan 8.370 nan 0.000 0.472 89 I N 0.661 121.217 120.570 -0.023 0.000 2.133 89 I HA -0.215 3.956 4.170 0.001 0.000 0.238 89 I C 2.051 178.217 176.117 0.082 0.000 1.074 89 I CA 0.554 61.893 61.300 0.065 0.000 1.342 89 I CB -0.228 37.768 38.000 -0.006 0.000 1.053 89 I HN 0.021 nan 8.210 nan 0.000 0.404 90 I N 0.917 121.498 120.570 0.019 0.000 2.091 90 I HA -0.358 3.813 4.170 0.001 0.000 0.240 90 I C 2.486 178.631 176.117 0.046 0.000 1.046 90 I CA 1.787 63.104 61.300 0.027 0.000 1.306 90 I CB -1.494 36.503 38.000 -0.005 0.000 1.018 90 I HN 0.283 nan 8.210 nan 0.000 0.404 91 E N 1.328 121.549 120.200 0.035 0.000 2.063 91 E HA -0.272 4.079 4.350 0.001 0.000 0.221 91 E C 1.807 178.444 176.600 0.061 0.000 1.052 91 E CA 2.301 58.726 56.400 0.042 0.000 0.891 91 E CB -0.274 29.451 29.700 0.042 0.000 0.792 91 E HN 0.429 nan 8.360 nan 0.000 0.482 92 D N -0.348 120.116 120.400 0.107 0.000 2.203 92 D HA -0.191 4.450 4.640 0.001 0.000 0.199 92 D C 2.018 178.360 176.300 0.071 0.000 0.997 92 D CA 0.871 54.947 54.000 0.126 0.000 0.863 92 D CB -0.393 40.547 40.800 0.233 0.000 0.928 92 D HN 0.150 nan 8.370 nan 0.000 0.458 93 L N 1.041 122.336 121.223 0.120 0.000 2.012 93 L HA -0.183 4.158 4.340 0.001 0.000 0.210 93 L C 2.482 179.315 176.870 -0.062 0.000 1.073 93 L CA 1.413 56.266 54.840 0.022 0.000 0.748 93 L CB -0.582 41.547 42.059 0.116 0.000 0.891 93 L HN 0.071 nan 8.230 nan 0.000 0.431 94 V N -1.810 118.094 119.914 -0.017 0.000 2.343 94 V HA -0.153 3.968 4.120 0.001 0.000 0.247 94 V C 1.227 177.295 176.094 -0.043 0.000 1.051 94 V CA 1.698 63.984 62.300 -0.024 0.000 1.036 94 V CB -1.469 30.350 31.823 -0.006 0.000 0.654 94 V HN 0.624 nan 8.190 nan 0.000 0.451 95 N N 1.909 120.585 118.700 -0.041 0.000 2.906 95 N HA 0.075 4.816 4.740 0.001 0.000 0.282 95 N C 0.749 176.204 175.510 -0.092 0.000 1.293 95 N CA 0.369 53.389 53.050 -0.049 0.000 1.059 95 N CB -0.019 38.451 38.487 -0.028 0.000 1.388 95 N HN 0.799 nan 8.380 nan 0.000 0.533 96 Q N -0.609 119.115 119.800 -0.127 0.000 2.043 96 Q HA 0.161 4.501 4.340 0.001 0.000 0.219 96 Q C -0.199 175.730 176.000 -0.119 0.000 0.762 96 Q CA -0.471 55.236 55.803 -0.160 0.000 0.943 96 Q CB 0.648 29.206 28.738 -0.300 0.000 1.194 96 Q HN 0.042 nan 8.270 nan 0.000 0.447 97 R N 1.436 121.884 120.500 -0.087 0.000 3.460 97 R HA -0.171 4.170 4.340 0.001 0.000 0.254 97 R C -0.021 176.245 176.300 -0.057 0.000 1.028 97 R CA 0.535 56.600 56.100 -0.058 0.000 0.688 97 R CB -2.842 27.434 30.300 -0.040 0.000 1.062 97 R HN 0.403 nan 8.270 nan 0.000 0.463 98 L N 0.066 121.242 121.223 -0.077 0.000 2.499 98 L HA -0.110 4.231 4.340 0.001 0.000 0.281 98 L C 1.983 178.839 176.870 -0.024 0.000 1.234 98 L CA 0.492 55.299 54.840 -0.056 0.000 0.839 98 L CB 0.168 42.191 42.059 -0.061 0.000 1.104 98 L HN 0.216 nan 8.230 nan 0.000 0.500 99 Q N 0.693 120.486 119.800 -0.012 0.000 2.388 99 Q HA 0.039 4.380 4.340 0.001 0.000 0.204 99 Q C 0.741 176.745 176.000 0.006 0.000 0.946 99 Q CA 0.453 56.254 55.803 -0.003 0.000 0.880 99 Q CB 0.421 29.156 28.738 -0.005 0.000 0.997 99 Q HN 0.867 nan 8.270 nan 0.000 0.552 100 S N 0.283 115.990 115.700 0.011 0.000 2.655 100 S HA 0.143 4.614 4.470 0.001 0.000 0.265 100 S C 0.615 175.230 174.600 0.025 0.000 1.240 100 S CA -0.611 57.599 58.200 0.016 0.000 0.986 100 S CB 0.951 64.161 63.200 0.017 0.000 0.985 100 S HN 0.147 nan 8.310 nan 0.000 0.562 101 E N -0.142 120.073 120.200 0.026 0.000 2.076 101 E HA -0.124 4.227 4.350 0.001 0.000 0.190 101 E C 1.999 178.626 176.600 0.046 0.000 0.979 101 E CA 0.498 56.920 56.400 0.036 0.000 0.807 101 E CB -0.220 29.496 29.700 0.026 0.000 0.761 101 E HN 0.526 nan 8.360 nan 0.000 0.454 102 Q N 1.340 121.161 119.800 0.035 0.000 2.103 102 Q HA -0.280 4.061 4.340 0.001 0.000 0.213 102 Q C 1.773 177.808 176.000 0.059 0.000 1.008 102 Q CA 1.893 57.720 55.803 0.040 0.000 0.879 102 Q CB -0.259 28.497 28.738 0.029 0.000 0.946 102 Q HN 0.345 nan 8.270 nan 0.000 0.413 103 E N -1.210 119.023 120.200 0.054 0.000 2.051 103 E HA -0.144 4.207 4.350 0.001 0.000 0.192 103 E C 2.022 178.687 176.600 0.109 0.000 0.991 103 E CA 1.321 57.762 56.400 0.067 0.000 0.799 103 E CB -0.015 29.708 29.700 0.038 0.000 0.748 103 E HN 0.166 nan 8.360 nan 0.000 0.449 104 V N 1.852 121.825 119.914 0.099 0.000 2.220 104 V HA -0.303 3.818 4.120 0.001 0.000 0.246 104 V C 2.424 178.644 176.094 0.211 0.000 1.049 104 V CA 1.913 64.299 62.300 0.142 0.000 1.003 104 V CB -0.582 31.304 31.823 0.104 0.000 0.634 104 V HN 0.348 nan 8.190 nan 0.000 0.444 105 L N 0.184 121.510 121.223 0.172 0.000 2.013 105 L HA -0.311 4.030 4.340 0.001 0.000 0.212 105 L C 2.315 179.290 176.870 0.176 0.000 1.073 105 L CA 2.470 57.426 54.840 0.194 0.000 0.753 105 L CB -0.581 41.544 42.059 0.111 0.000 0.890 105 L HN 0.493 nan 8.230 nan 0.000 0.432 106 N N -1.780 117.005 118.700 0.142 0.000 2.205 106 N HA -0.275 4.466 4.740 0.001 0.000 0.186 106 N C 1.724 177.312 175.510 0.130 0.000 1.015 106 N CA 1.441 54.562 53.050 0.119 0.000 0.862 106 N CB -0.247 38.302 38.487 0.104 0.000 0.986 106 N HN 0.407 nan 8.380 nan 0.000 0.429 107 Y N 1.654 121.991 120.300 0.061 0.000 2.153 107 Y HA -0.026 4.526 4.550 0.002 0.000 0.289 107 Y C 1.999 177.937 175.900 0.063 0.000 1.127 107 Y CA 1.137 59.267 58.100 0.050 0.000 1.131 107 Y CB -0.309 38.175 38.460 0.039 0.000 0.995 107 Y HN -0.038 nan 8.280 nan 0.000 0.505 108 I N 0.135 120.724 120.570 0.032 0.000 2.163 108 I HA -0.298 3.873 4.170 0.001 0.000 0.243 108 I C 2.374 178.450 176.117 -0.068 0.000 1.085 108 I CA 1.493 62.766 61.300 -0.046 0.000 1.347 108 I CB -0.390 37.648 38.000 0.062 0.000 1.044 108 I HN 0.263 nan 8.210 nan 0.000 0.408 109 E N 0.550 120.776 120.200 0.042 0.000 2.038 109 E HA -0.198 4.153 4.350 0.001 0.000 0.195 109 E C 2.226 178.823 176.600 -0.005 0.000 1.000 109 E CA 1.993 58.428 56.400 0.058 0.000 0.803 109 E CB -0.665 29.092 29.700 0.096 0.000 0.750 109 E HN 0.463 nan 8.360 nan 0.000 0.448 110 T N 1.768 116.287 114.554 -0.059 0.000 2.685 110 T HA -0.206 4.144 4.350 0.001 0.000 0.268 110 T C 1.851 176.496 174.700 -0.091 0.000 1.034 110 T CA 1.605 63.655 62.100 -0.082 0.000 1.149 110 T CB -0.132 68.659 68.868 -0.130 0.000 0.860 110 T HN 0.023 nan 8.240 nan 0.000 0.449 111 Q N 0.747 120.432 119.800 -0.191 0.000 2.049 111 Q HA 0.088 4.429 4.340 0.001 0.000 0.198 111 Q C 2.557 178.671 176.000 0.190 0.000 0.971 111 Q CA 1.187 56.950 55.803 -0.067 0.000 0.833 111 Q CB -0.345 28.265 28.738 -0.214 0.000 0.896 111 Q HN 0.485 nan 8.270 nan 0.000 0.434 112 R N -0.473 120.084 120.500 0.095 0.000 2.133 112 R HA -0.134 4.207 4.340 0.001 0.000 0.247 112 R C 2.126 178.509 176.300 0.138 0.000 1.151 112 R CA 1.764 57.937 56.100 0.121 0.000 0.971 112 R CB -0.819 29.509 30.300 0.047 0.000 0.866 112 R HN 0.274 nan 8.270 nan 0.000 0.447 113 T N 0.615 115.225 114.554 0.093 0.000 2.777 113 T HA -0.184 4.166 4.350 0.001 0.000 0.266 113 T C 1.536 176.270 174.700 0.056 0.000 1.040 113 T CA 1.349 63.487 62.100 0.065 0.000 1.141 113 T CB -0.420 68.473 68.868 0.040 0.000 0.868 113 T HN 0.386 nan 8.240 nan 0.000 0.444 114 Y N -0.109 120.145 120.300 -0.076 0.000 2.165 114 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 114 Y C 1.832 177.594 175.900 -0.230 0.000 1.155 114 Y CA 1.312 59.282 58.100 -0.218 0.000 1.164 114 Y CB -0.292 37.950 38.460 -0.364 0.000 0.978 114 Y HN 0.276 nan 8.280 nan 0.000 0.513 115 W N 0.581 121.823 121.300 -0.097 0.000 2.704 115 W HA 0.078 4.739 4.660 0.000 0.000 0.266 115 W C 2.516 178.957 176.519 -0.129 0.000 1.266 115 W CA 0.539 57.787 57.345 -0.161 0.000 1.377 115 W CB -0.043 29.419 29.460 0.004 0.000 1.082 115 W HN -0.120 nan 8.180 nan 0.000 0.608 116 K N 0.439 120.919 120.400 0.132 0.000 2.032 116 K HA -0.235 4.086 4.320 0.001 0.000 0.209 116 K C 1.816 178.411 176.600 -0.008 0.000 1.048 116 K CA 1.386 57.707 56.287 0.057 0.000 0.927 116 K CB -0.368 32.157 32.500 0.042 0.000 0.712 116 K HN 0.037 nan 8.250 nan 0.000 0.441 117 L N 1.716 122.892 121.223 -0.079 0.000 2.027 117 L HA -0.124 4.217 4.340 0.001 0.000 0.206 117 L C 2.409 179.172 176.870 -0.178 0.000 1.074 117 L CA 1.826 56.587 54.840 -0.131 0.000 0.745 117 L CB -1.032 40.924 42.059 -0.172 0.000 0.898 117 L HN 0.287 nan 8.230 nan 0.000 0.433 118 E N -0.240 119.767 120.200 -0.322 0.000 2.058 118 E HA -0.224 4.127 4.350 0.001 0.000 0.194 118 E C 1.837 178.396 176.600 -0.069 0.000 0.997 118 E CA 1.416 57.632 56.400 -0.306 0.000 0.801 118 E CB -0.113 29.242 29.700 -0.574 0.000 0.746 118 E HN 0.350 nan 8.360 nan 0.000 0.450 119 N N -0.061 118.654 118.700 0.025 0.000 2.550 119 N HA -0.078 4.663 4.740 0.001 0.000 0.186 119 N C 1.225 176.747 175.510 0.019 0.000 1.110 119 N CA 0.491 53.576 53.050 0.059 0.000 0.912 119 N CB 0.107 38.648 38.487 0.090 0.000 0.968 119 N HN 0.334 nan 8.380 nan 0.000 0.448 120 Q N 0.205 120.001 119.800 -0.007 0.000 2.297 120 Q HA 0.125 4.466 4.340 0.001 0.000 0.203 120 Q C -0.012 175.980 176.000 -0.014 0.000 0.931 120 Q CA 0.252 56.049 55.803 -0.011 0.000 0.885 120 Q CB 0.425 29.150 28.738 -0.020 0.000 0.991 120 Q HN 0.145 nan 8.270 nan 0.000 0.498 121 K N 1.671 122.054 120.400 -0.029 0.000 2.561 121 K HA -0.066 4.255 4.320 0.001 0.000 0.280 121 K C -0.209 176.392 176.600 0.001 0.000 0.975 121 K CA 0.613 56.887 56.287 -0.022 0.000 1.024 121 K CB 0.358 32.837 32.500 -0.036 0.000 0.883 121 K HN -0.114 nan 8.250 nan 0.000 0.496 122 K N 3.422 123.829 120.400 0.012 0.000 2.183 122 K HA 0.135 4.456 4.320 0.001 0.000 0.274 122 K C -0.675 175.953 176.600 0.047 0.000 1.009 122 K CA -0.774 55.529 56.287 0.026 0.000 0.888 122 K CB 0.811 33.330 32.500 0.031 0.000 1.078 122 K HN 0.283 nan 8.250 nan 0.000 0.459 123 L N 5.563 126.810 121.223 0.040 0.000 2.410 123 L HA 0.082 4.422 4.340 0.001 0.000 0.273 123 L C -0.916 176.000 176.870 0.077 0.000 1.144 123 L CA 0.123 54.994 54.840 0.050 0.000 0.863 123 L CB -0.095 41.973 42.059 0.015 0.000 1.140 123 L HN 0.472 nan 8.230 nan 0.000 0.463 124 Y N 5.676 125.975 120.300 -0.002 0.000 2.436 124 Y HA 0.417 4.967 4.550 0.001 0.000 0.343 124 Y C -0.047 175.853 175.900 0.000 0.000 1.008 124 Y CA -0.408 57.691 58.100 -0.001 0.000 1.241 124 Y CB 0.219 38.678 38.460 -0.002 0.000 1.153 124 Y HN 0.632 nan 8.280 nan 0.000 0.521 125 R N 3.814 123.938 120.500 -0.627 0.000 2.229 125 R HA 0.385 4.726 4.340 0.001 0.000 0.332 125 R C 0.961 176.959 176.300 -0.503 0.000 0.989 125 R CA -0.200 55.651 56.100 -0.414 0.000 0.842 125 R CB 1.121 31.286 30.300 -0.225 0.000 1.119 125 R HN 0.878 nan 8.270 nan 0.000 0.456 126 G N 1.106 109.756 108.800 -0.250 0.000 2.650 126 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 126 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 126 G C 0.862 175.708 174.900 -0.090 0.000 1.136 126 G CA 0.172 45.200 45.100 -0.120 0.000 0.789 126 G HN 0.551 nan 8.290 nan 0.000 0.536 127 S N -0.644 114.997 115.700 -0.098 0.000 2.272 127 S HA 0.232 4.703 4.470 0.001 0.000 0.161 127 S C 1.464 176.011 174.600 -0.089 0.000 1.293 127 S CA 1.466 59.621 58.200 -0.075 0.000 2.027 127 S CB -0.017 63.147 63.200 -0.060 0.000 0.565 127 S HN 1.068 nan 8.310 nan 0.000 0.364 128 L N -2.267 118.903 121.223 -0.090 0.000 1.866 128 L HA 0.061 4.401 4.340 0.001 0.000 0.495 128 L C -0.380 176.457 176.870 -0.056 0.000 0.734 128 L CA 2.120 56.908 54.840 -0.087 0.000 2.954 128 L CB -1.674 40.326 42.059 -0.099 0.000 0.868 128 L HN 0.739 nan 8.230 nan 0.000 0.696 129 K N 0.000 120.373 120.400 -0.044 0.000 2.780 129 K HA 0.000 4.321 4.320 0.001 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