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 2bnk_1_B DATA FIRST_RESID 65 DATA SEQUENCE VNLSACEVAV LDLYEQSNIR IPSDIIEDLV NQRLQSEQEV LNYIETQRTY DATA SEQUENCE WKLENQKKLY RGSL 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.093 176.094 -0.001 0.000 1.182 65 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 65 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 66 N N 0.696 119.395 118.700 -0.002 0.000 2.555 66 N HA 0.465 5.205 4.740 0.000 0.000 0.244 66 N C -1.161 174.348 175.510 -0.002 0.000 1.114 66 N CA -0.213 52.836 53.050 -0.002 0.000 0.963 66 N CB 0.261 38.746 38.487 -0.003 0.000 1.276 66 N HN 0.489 nan 8.380 nan 0.000 0.510 67 L N 2.470 123.693 121.223 0.001 0.000 2.309 67 L HA 0.376 4.716 4.340 0.000 0.000 0.282 67 L C 0.631 177.503 176.870 0.003 0.000 1.036 67 L CA -0.019 54.823 54.840 0.003 0.000 0.806 67 L CB 1.469 43.532 42.059 0.006 0.000 1.220 67 L HN 0.407 nan 8.230 nan 0.000 0.429 68 S N 2.757 118.459 115.700 0.003 0.000 2.618 68 S HA 0.427 4.897 4.470 0.000 0.000 0.254 68 S C 1.025 175.630 174.600 0.008 0.000 1.284 68 S CA 0.493 58.695 58.200 0.003 0.000 0.975 68 S CB 0.721 63.920 63.200 -0.001 0.000 1.022 68 S HN 0.808 nan 8.310 nan 0.000 0.571 69 A N -0.830 121.995 122.820 0.008 0.000 2.013 69 A HA 0.162 4.482 4.320 0.000 0.000 0.204 69 A C 2.230 179.823 177.584 0.015 0.000 1.262 69 A CA 0.678 52.721 52.037 0.010 0.000 0.800 69 A CB -1.011 17.993 19.000 0.007 0.000 0.909 69 A HN 0.956 nan 8.150 nan 0.000 0.472 70 C N -0.665 118.645 119.300 0.017 0.000 2.524 70 C HA 0.189 4.649 4.460 0.000 0.000 0.284 70 C C 2.135 177.147 174.990 0.036 0.000 1.346 70 C CA 0.520 59.552 59.018 0.024 0.000 1.739 70 C CB -1.067 26.686 27.740 0.021 0.000 2.119 70 C HN 0.620 nan 8.230 nan 0.000 0.501 71 E N 1.762 121.983 120.200 0.036 0.000 2.119 71 E HA -0.291 4.059 4.350 0.000 0.000 0.221 71 E C 2.133 178.768 176.600 0.057 0.000 1.062 71 E CA 2.156 58.586 56.400 0.049 0.000 0.894 71 E CB -0.549 29.170 29.700 0.032 0.000 0.785 71 E HN 0.506 nan 8.360 nan 0.000 0.472 72 V N 0.915 120.854 119.914 0.041 0.000 2.439 72 V HA -0.345 3.775 4.120 0.000 0.000 0.253 72 V C 2.200 178.324 176.094 0.049 0.000 1.074 72 V CA 2.003 64.327 62.300 0.040 0.000 1.076 72 V CB -0.715 31.124 31.823 0.027 0.000 0.664 72 V HN 0.426 nan 8.190 nan 0.000 0.461 73 A N -0.855 121.993 122.820 0.046 0.000 1.930 73 A HA -0.086 4.234 4.320 0.000 0.000 0.215 73 A C 2.329 179.949 177.584 0.060 0.000 1.176 73 A CA 1.617 53.680 52.037 0.042 0.000 0.632 73 A CB -0.428 18.589 19.000 0.029 0.000 0.819 73 A HN 0.339 nan 8.150 nan 0.000 0.445 74 V N 0.358 120.323 119.914 0.085 0.000 2.358 74 V HA -0.229 3.891 4.120 0.000 0.000 0.246 74 V C 2.520 178.754 176.094 0.234 0.000 1.047 74 V CA 1.713 64.094 62.300 0.134 0.000 1.035 74 V CB -0.770 31.157 31.823 0.174 0.000 0.658 74 V HN 0.557 nan 8.190 nan 0.000 0.452 75 L N -0.117 121.224 121.223 0.196 0.000 2.127 75 L HA -0.229 4.111 4.340 0.000 0.000 0.211 75 L C 2.328 179.300 176.870 0.171 0.000 1.089 75 L CA 1.602 56.560 54.840 0.196 0.000 0.757 75 L CB -0.689 41.427 42.059 0.095 0.000 0.899 75 L HN 0.390 nan 8.230 nan 0.000 0.434 76 D N -0.144 120.320 120.400 0.107 0.000 2.149 76 D HA -0.119 4.521 4.640 0.000 0.000 0.201 76 D C 2.402 178.737 176.300 0.057 0.000 0.972 76 D CA 0.792 54.834 54.000 0.070 0.000 0.835 76 D CB -0.027 40.798 40.800 0.042 0.000 0.966 76 D HN 0.249 nan 8.370 nan 0.000 0.476 77 L N -0.175 121.070 121.223 0.036 0.000 2.013 77 L HA -0.250 4.091 4.340 0.000 0.000 0.212 77 L C 2.365 179.197 176.870 -0.064 0.000 1.073 77 L CA 1.302 56.114 54.840 -0.047 0.000 0.753 77 L CB -0.437 41.541 42.059 -0.135 0.000 0.890 77 L HN 0.117 nan 8.230 nan 0.000 0.432 78 Y N -0.422 119.887 120.300 0.015 0.000 2.242 78 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 78 Y C 2.691 178.596 175.900 0.009 0.000 1.137 78 Y CA 1.415 59.523 58.100 0.013 0.000 1.181 78 Y CB -0.203 38.267 38.460 0.016 0.000 0.989 78 Y HN 0.215 nan 8.280 nan 0.000 0.527 79 E N 0.175 120.474 120.200 0.165 0.000 2.150 79 E HA -0.243 4.107 4.350 0.000 0.000 0.193 79 E C 1.725 178.358 176.600 0.055 0.000 0.985 79 E CA 0.978 57.433 56.400 0.091 0.000 0.814 79 E CB -0.024 29.717 29.700 0.068 0.000 0.752 79 E HN 0.581 nan 8.360 nan 0.000 0.466 80 Q N -0.592 119.231 119.800 0.038 0.000 2.435 80 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 80 Q C 0.876 176.879 176.000 0.005 0.000 0.956 80 Q CA 0.479 56.290 55.803 0.014 0.000 0.917 80 Q CB 0.427 29.164 28.738 -0.001 0.000 0.997 80 Q HN -0.013 nan 8.270 nan 0.000 0.497 81 S N 0.870 116.577 115.700 0.012 0.000 2.588 81 S HA 0.108 4.578 4.470 0.000 0.000 0.245 81 S C -0.169 174.453 174.600 0.036 0.000 1.021 81 S CA -0.295 57.910 58.200 0.007 0.000 1.006 81 S CB 0.166 63.350 63.200 -0.027 0.000 0.830 81 S HN 0.370 nan 8.310 nan 0.000 0.468 82 N N 1.748 120.473 118.700 0.041 0.000 2.701 82 N HA -0.182 4.558 4.740 0.000 0.000 0.252 82 N C -0.706 174.840 175.510 0.061 0.000 1.002 82 N CA 0.712 53.788 53.050 0.044 0.000 0.758 82 N CB -0.882 37.621 38.487 0.027 0.000 0.937 82 N HN 0.509 nan 8.380 nan 0.000 0.538 83 I N 1.077 121.710 120.570 0.105 0.000 2.304 83 I HA 0.152 4.322 4.170 0.000 0.000 0.291 83 I C 0.966 177.132 176.117 0.082 0.000 1.018 83 I CA -0.392 60.984 61.300 0.127 0.000 1.260 83 I CB 0.964 39.123 38.000 0.266 0.000 1.390 83 I HN -0.192 nan 8.210 nan 0.000 0.475 84 R N 6.285 126.801 120.500 0.026 0.000 2.316 84 R HA 0.382 4.722 4.340 0.000 0.000 0.314 84 R C -0.534 175.726 176.300 -0.066 0.000 1.069 84 R CA -0.430 55.661 56.100 -0.016 0.000 0.959 84 R CB 0.707 30.991 30.300 -0.026 0.000 0.987 84 R HN 0.468 nan 8.270 nan 0.000 0.446 85 I N 5.827 126.333 120.570 -0.107 0.000 2.342 85 I HA 0.226 4.396 4.170 0.000 0.000 0.291 85 I C -1.794 174.224 176.117 -0.164 0.000 1.010 85 I CA -2.595 58.597 61.300 -0.181 0.000 1.308 85 I CB 1.110 38.960 38.000 -0.250 0.000 1.400 85 I HN 0.312 nan 8.210 nan 0.000 0.488 86 P HA 0.067 nan 4.420 nan 0.000 0.268 86 P C 0.878 178.043 177.300 -0.225 0.000 1.205 86 P CA -0.072 62.862 63.100 -0.276 0.000 0.771 86 P CB 0.576 31.980 31.700 -0.492 0.000 0.858 87 S N 0.691 116.276 115.700 -0.191 0.000 2.428 87 S HA -0.170 4.300 4.470 0.000 0.000 0.230 87 S C 1.042 175.579 174.600 -0.105 0.000 1.014 87 S CA 1.296 59.423 58.200 -0.121 0.000 0.957 87 S CB -0.950 62.194 63.200 -0.092 0.000 0.784 87 S HN 0.393 nan 8.310 nan 0.000 0.499 88 D N 2.339 122.631 120.400 -0.179 0.000 2.133 88 D HA -0.109 4.531 4.640 0.000 0.000 0.195 88 D C 1.724 178.048 176.300 0.040 0.000 0.997 88 D CA 1.752 55.701 54.000 -0.086 0.000 0.840 88 D CB -0.445 40.222 40.800 -0.221 0.000 0.947 88 D HN 0.479 nan 8.370 nan 0.000 0.452 89 I N 0.583 121.142 120.570 -0.018 0.000 2.394 89 I HA -0.176 3.994 4.170 0.000 0.000 0.251 89 I C 1.904 178.071 176.117 0.085 0.000 1.136 89 I CA 0.332 61.691 61.300 0.097 0.000 1.425 89 I CB -0.221 37.800 38.000 0.036 0.000 1.079 89 I HN 0.067 nan 8.210 nan 0.000 0.425 90 I N 0.986 121.564 120.570 0.013 0.000 2.099 90 I HA -0.274 3.897 4.170 0.000 0.000 0.239 90 I C 2.467 178.611 176.117 0.045 0.000 1.066 90 I CA 1.654 62.965 61.300 0.020 0.000 1.324 90 I CB -1.395 36.598 38.000 -0.012 0.000 1.037 90 I HN 0.205 nan 8.210 nan 0.000 0.401 91 E N 1.464 121.687 120.200 0.039 0.000 2.072 91 E HA -0.270 4.080 4.350 0.000 0.000 0.218 91 E C 1.771 178.413 176.600 0.070 0.000 1.051 91 E CA 2.232 58.660 56.400 0.048 0.000 0.880 91 E CB -0.328 29.405 29.700 0.055 0.000 0.783 91 E HN 0.431 nan 8.360 nan 0.000 0.473 92 D N -0.484 119.992 120.400 0.127 0.000 2.265 92 D HA -0.139 4.501 4.640 0.000 0.000 0.208 92 D C 1.975 178.345 176.300 0.117 0.000 0.977 92 D CA 0.554 54.652 54.000 0.163 0.000 0.871 92 D CB -0.202 40.758 40.800 0.268 0.000 0.925 92 D HN 0.142 nan 8.370 nan 0.000 0.485 93 L N 0.786 122.089 121.223 0.134 0.000 2.049 93 L HA -0.123 4.218 4.340 0.000 0.000 0.203 93 L C 2.404 179.221 176.870 -0.088 0.000 1.074 93 L CA 1.020 55.864 54.840 0.005 0.000 0.749 93 L CB -0.525 41.609 42.059 0.125 0.000 0.907 93 L HN 0.017 nan 8.230 nan 0.000 0.439 94 V N -1.351 118.547 119.914 -0.026 0.000 2.380 94 V HA -0.270 3.850 4.120 0.000 0.000 0.251 94 V C 1.935 177.997 176.094 -0.054 0.000 1.063 94 V CA 2.270 64.550 62.300 -0.034 0.000 1.055 94 V CB -1.464 30.352 31.823 -0.012 0.000 0.657 94 V HN 0.601 nan 8.190 nan 0.000 0.455 95 N N 0.412 119.080 118.700 -0.053 0.000 2.571 95 N HA -0.042 4.699 4.740 0.000 0.000 0.189 95 N C 1.666 177.113 175.510 -0.105 0.000 1.154 95 N CA 0.931 53.947 53.050 -0.057 0.000 0.907 95 N CB -0.193 38.277 38.487 -0.028 0.000 0.977 95 N HN 0.668 nan 8.380 nan 0.000 0.449 96 Q N 0.042 119.735 119.800 -0.178 0.000 2.396 96 Q HA 0.174 4.515 4.340 0.000 0.000 0.209 96 Q C 0.061 175.967 176.000 -0.157 0.000 0.906 96 Q CA -0.051 55.608 55.803 -0.241 0.000 0.927 96 Q CB 0.529 28.951 28.738 -0.527 0.000 1.069 96 Q HN 0.143 nan 8.270 nan 0.000 0.523 97 R N 0.569 121.001 120.500 -0.114 0.000 3.484 97 R HA -0.187 4.153 4.340 0.000 0.000 0.260 97 R C -0.303 175.956 176.300 -0.069 0.000 1.053 97 R CA 0.407 56.464 56.100 -0.072 0.000 0.703 97 R CB -2.863 27.405 30.300 -0.053 0.000 1.089 97 R HN 0.284 nan 8.270 nan 0.000 0.459 98 L N 0.610 121.780 121.223 -0.089 0.000 2.439 98 L HA -0.008 4.333 4.340 0.000 0.000 0.269 98 L C 1.796 178.646 176.870 -0.033 0.000 1.179 98 L CA 0.321 55.120 54.840 -0.068 0.000 0.828 98 L CB 0.553 42.558 42.059 -0.090 0.000 1.106 98 L HN 0.167 nan 8.230 nan 0.000 0.467 99 Q N 0.379 120.168 119.800 -0.019 0.000 2.319 99 Q HA 0.132 4.472 4.340 0.000 0.000 0.209 99 Q C 0.411 176.412 176.000 0.002 0.000 0.884 99 Q CA -0.061 55.737 55.803 -0.008 0.000 0.938 99 Q CB 0.915 29.649 28.738 -0.007 0.000 1.098 99 Q HN 0.664 nan 8.270 nan 0.000 0.517 100 S N -0.415 115.290 115.700 0.008 0.000 2.869 100 S HA 0.273 4.743 4.470 0.000 0.000 0.237 100 S C 0.593 175.208 174.600 0.025 0.000 1.077 100 S CA -0.504 57.705 58.200 0.016 0.000 1.140 100 S CB 0.678 63.891 63.200 0.021 0.000 1.187 100 S HN 0.156 nan 8.310 nan 0.000 0.571 101 E N -0.805 119.413 120.200 0.031 0.000 2.879 101 E HA 0.117 4.467 4.350 0.000 0.000 0.206 101 E C 1.674 178.304 176.600 0.050 0.000 0.969 101 E CA -0.147 56.277 56.400 0.040 0.000 1.496 101 E CB -0.086 29.631 29.700 0.028 0.000 1.454 101 E HN 0.198 nan 8.360 nan 0.000 0.750 102 Q N 1.470 121.293 119.800 0.039 0.000 2.084 102 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 102 Q C 1.666 177.703 176.000 0.062 0.000 0.978 102 Q CA 1.483 57.312 55.803 0.044 0.000 0.844 102 Q CB 0.027 28.784 28.738 0.031 0.000 0.898 102 Q HN 0.319 nan 8.270 nan 0.000 0.426 103 E N -0.671 119.563 120.200 0.056 0.000 2.051 103 E HA -0.143 4.207 4.350 0.000 0.000 0.192 103 E C 2.098 178.763 176.600 0.108 0.000 0.991 103 E CA 1.350 57.791 56.400 0.067 0.000 0.799 103 E CB 0.098 29.820 29.700 0.037 0.000 0.748 103 E HN 0.088 nan 8.360 nan 0.000 0.449 104 V N 1.491 121.465 119.914 0.099 0.000 2.261 104 V HA -0.268 3.852 4.120 0.000 0.000 0.246 104 V C 2.377 178.597 176.094 0.210 0.000 1.047 104 V CA 1.735 64.119 62.300 0.139 0.000 1.015 104 V CB -0.451 31.436 31.823 0.107 0.000 0.642 104 V HN 0.299 nan 8.190 nan 0.000 0.446 105 L N 0.382 121.709 121.223 0.174 0.000 2.017 105 L HA -0.211 4.129 4.340 0.000 0.000 0.208 105 L C 2.346 179.325 176.870 0.182 0.000 1.073 105 L CA 2.013 56.971 54.840 0.198 0.000 0.745 105 L CB -0.504 41.625 42.059 0.117 0.000 0.894 105 L HN 0.371 nan 8.230 nan 0.000 0.432 106 N N -1.056 117.729 118.700 0.142 0.000 2.205 106 N HA -0.250 4.490 4.740 0.000 0.000 0.186 106 N C 1.497 177.086 175.510 0.132 0.000 1.015 106 N CA 1.589 54.709 53.050 0.117 0.000 0.862 106 N CB -0.492 38.053 38.487 0.097 0.000 0.986 106 N HN 0.535 nan 8.380 nan 0.000 0.429 107 Y N 1.086 121.425 120.300 0.065 0.000 2.153 107 Y HA 0.037 4.587 4.550 0.000 0.000 0.289 107 Y C 2.037 177.978 175.900 0.069 0.000 1.119 107 Y CA 1.117 59.250 58.100 0.054 0.000 1.116 107 Y CB -0.370 38.114 38.460 0.040 0.000 1.004 107 Y HN -0.084 nan 8.280 nan 0.000 0.501 108 I N 0.442 121.095 120.570 0.138 0.000 2.145 108 I HA -0.366 3.804 4.170 0.000 0.000 0.244 108 I C 2.381 178.486 176.117 -0.019 0.000 1.075 108 I CA 1.736 63.052 61.300 0.025 0.000 1.332 108 I CB -0.463 37.575 38.000 0.064 0.000 1.033 108 I HN 0.300 nan 8.210 nan 0.000 0.410 109 E N 0.372 120.620 120.200 0.080 0.000 2.085 109 E HA -0.193 4.157 4.350 0.000 0.000 0.194 109 E C 2.274 178.884 176.600 0.017 0.000 0.994 109 E CA 1.824 58.278 56.400 0.091 0.000 0.801 109 E CB -0.447 29.323 29.700 0.116 0.000 0.743 109 E HN 0.487 nan 8.360 nan 0.000 0.453 110 T N 1.483 116.001 114.554 -0.060 0.000 2.833 110 T HA -0.130 4.220 4.350 0.000 0.000 0.269 110 T C 1.735 176.382 174.700 -0.088 0.000 1.054 110 T CA 0.950 62.995 62.100 -0.090 0.000 1.135 110 T CB 0.043 68.807 68.868 -0.174 0.000 0.869 110 T HN 0.052 nan 8.240 nan 0.000 0.466 111 Q N 0.613 120.328 119.800 -0.140 0.000 2.163 111 Q HA 0.151 4.491 4.340 0.000 0.000 0.198 111 Q C 2.579 178.717 176.000 0.230 0.000 0.954 111 Q CA 0.865 56.664 55.803 -0.007 0.000 0.851 111 Q CB -0.193 28.493 28.738 -0.087 0.000 0.928 111 Q HN 0.489 nan 8.270 nan 0.000 0.459 112 R N -0.095 120.488 120.500 0.138 0.000 2.073 112 R HA -0.079 4.261 4.340 0.000 0.000 0.234 112 R C 2.281 178.664 176.300 0.137 0.000 1.134 112 R CA 1.718 57.910 56.100 0.154 0.000 0.952 112 R CB -0.718 29.638 30.300 0.093 0.000 0.850 112 R HN 0.232 nan 8.270 nan 0.000 0.433 113 T N 0.870 115.478 114.554 0.091 0.000 2.653 113 T HA -0.261 4.089 4.350 0.000 0.000 0.268 113 T C 1.579 176.308 174.700 0.049 0.000 1.035 113 T CA 1.928 64.064 62.100 0.060 0.000 1.154 113 T CB -0.522 68.372 68.868 0.043 0.000 0.862 113 T HN 0.405 nan 8.240 nan 0.000 0.441 114 Y N -0.356 119.899 120.300 -0.074 0.000 2.145 114 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 114 Y C 2.089 177.867 175.900 -0.203 0.000 1.145 114 Y CA 1.164 59.148 58.100 -0.193 0.000 1.148 114 Y CB -0.357 37.909 38.460 -0.322 0.000 0.981 114 Y HN 0.248 nan 8.280 nan 0.000 0.507 115 W N 1.334 122.559 121.300 -0.124 0.000 2.436 115 W HA -0.058 4.602 4.660 -0.000 0.000 0.284 115 W C 2.583 178.988 176.519 -0.189 0.000 1.225 115 W CA 1.361 58.574 57.345 -0.220 0.000 1.271 115 W CB -0.112 29.320 29.460 -0.046 0.000 1.114 115 W HN 0.024 nan 8.180 nan 0.000 0.559 116 K N 0.184 120.634 120.400 0.084 0.000 2.063 116 K HA -0.229 4.091 4.320 0.000 0.000 0.208 116 K C 1.776 178.354 176.600 -0.037 0.000 1.048 116 K CA 1.454 57.761 56.287 0.032 0.000 0.928 116 K CB -0.510 32.010 32.500 0.032 0.000 0.713 116 K HN 0.028 nan 8.250 nan 0.000 0.442 117 L N 1.725 122.879 121.223 -0.114 0.000 2.093 117 L HA -0.090 4.251 4.340 0.000 0.000 0.208 117 L C 2.355 179.106 176.870 -0.199 0.000 1.085 117 L CA 1.772 56.521 54.840 -0.152 0.000 0.755 117 L CB -0.909 41.048 42.059 -0.171 0.000 0.904 117 L HN 0.334 nan 8.230 nan 0.000 0.435 118 E N -0.573 119.426 120.200 -0.335 0.000 2.208 118 E HA -0.120 4.230 4.350 0.000 0.000 0.193 118 E C 1.805 178.359 176.600 -0.076 0.000 0.988 118 E CA 0.750 56.969 56.400 -0.302 0.000 0.828 118 E CB -0.034 29.321 29.700 -0.576 0.000 0.763 118 E HN 0.372 nan 8.360 nan 0.000 0.478 119 N N -0.021 118.675 118.700 -0.005 0.000 2.463 119 N HA -0.065 4.675 4.740 0.000 0.000 0.181 119 N C 1.235 176.748 175.510 0.006 0.000 1.078 119 N CA 0.379 53.452 53.050 0.037 0.000 0.902 119 N CB 0.196 38.722 38.487 0.065 0.000 0.970 119 N HN 0.306 nan 8.380 nan 0.000 0.451 120 Q N 0.509 120.297 119.800 -0.020 0.000 2.339 120 Q HA 0.088 4.428 4.340 0.000 0.000 0.205 120 Q C -0.079 175.910 176.000 -0.017 0.000 0.925 120 Q CA 0.215 56.007 55.803 -0.017 0.000 0.898 120 Q CB 0.450 29.172 28.738 -0.026 0.000 1.013 120 Q HN 0.122 nan 8.270 nan 0.000 0.504 121 K N 1.871 122.253 120.400 -0.029 0.000 2.591 121 K HA -0.096 4.224 4.320 0.000 0.000 0.280 121 K C -0.183 176.417 176.600 0.001 0.000 0.964 121 K CA 0.629 56.904 56.287 -0.019 0.000 1.014 121 K CB 0.263 32.746 32.500 -0.028 0.000 0.877 121 K HN -0.003 nan 8.250 nan 0.000 0.502 122 K N 3.077 123.483 120.400 0.010 0.000 2.227 122 K HA 0.135 4.455 4.320 0.000 0.000 0.280 122 K C -0.479 176.147 176.600 0.044 0.000 1.041 122 K CA -0.607 55.694 56.287 0.024 0.000 0.905 122 K CB 0.668 33.182 32.500 0.023 0.000 1.068 122 K HN 0.367 nan 8.250 nan 0.000 0.470 123 L N 5.455 126.707 121.223 0.048 0.000 2.380 123 L HA 0.167 4.507 4.340 0.000 0.000 0.273 123 L C -0.978 175.966 176.870 0.123 0.000 1.138 123 L CA -0.096 54.783 54.840 0.064 0.000 0.832 123 L CB 0.406 42.482 42.059 0.029 0.000 1.124 123 L HN 0.607 nan 8.230 nan 0.000 0.454 124 Y N 5.993 126.293 120.300 0.000 0.000 2.350 124 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 124 Y C -0.454 175.447 175.900 0.002 0.000 1.006 124 Y CA -0.882 57.218 58.100 0.000 0.000 1.166 124 Y CB 0.354 38.814 38.460 0.000 0.000 1.168 124 Y HN 0.696 nan 8.280 nan 0.000 0.502 125 R N 3.762 124.107 120.500 -0.258 0.000 2.621 125 R HA 0.504 4.844 4.340 0.000 0.000 0.292 125 R C -0.047 176.073 176.300 -0.301 0.000 0.969 125 R CA -0.954 54.943 56.100 -0.337 0.000 0.887 125 R CB 1.545 31.782 30.300 -0.105 0.000 1.180 125 R HN 0.856 nan 8.270 nan 0.000 0.450 126 G N 0.790 109.413 108.800 -0.296 0.000 3.639 126 G HA2 0.165 4.125 3.960 0.000 0.000 0.279 126 G HA3 0.165 4.125 3.960 0.000 0.000 0.279 126 G C -0.195 174.664 174.900 -0.067 0.000 1.312 126 G CA -0.136 44.888 45.100 -0.127 0.000 1.355 126 G HN 0.547 nan 8.290 nan 0.000 0.595 127 S N -0.962 114.706 115.700 -0.053 0.000 3.576 127 S HA 0.682 5.152 4.470 0.000 0.000 0.179 127 S C 0.053 174.647 174.600 -0.011 0.000 0.977 127 S CA 0.329 58.508 58.200 -0.034 0.000 1.189 127 S CB -0.325 62.848 63.200 -0.045 0.000 1.443 127 S HN 0.876 nan 8.310 nan 0.000 0.874 128 L N 0.000 121.219 121.223 -0.007 0.000 2.949 128 L HA 0.000 4.340 4.340 0.000 0.000 0.249 128 L CA 0.000 54.842 54.840 0.004 0.000 0.813 128 L CB 0.000 42.067 42.059 0.013 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502