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 3cqx_1_D DATA FIRST_RESID 106 DATA SEQUENCE SEESLKHATR IIDEVVSKFL DDLGNAKSHL MSLYSACSSE VPPGPVDQKF DATA SEQUENCE QSIVIGCALE DQKKIKRRLE TLLRNIDNSD KAIK 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.610 174.600 0.016 0.000 1.055 106 S CA 0.000 58.208 58.200 0.014 0.000 1.107 106 S CB 0.000 63.205 63.200 0.009 0.000 0.593 107 E N 1.466 121.675 120.200 0.015 0.000 2.208 107 E HA 0.066 4.411 4.350 -0.008 0.000 0.193 107 E C 1.580 178.193 176.600 0.023 0.000 0.988 107 E CA 1.316 57.725 56.400 0.016 0.000 0.828 107 E CB -0.637 29.070 29.700 0.011 0.000 0.763 107 E HN 0.630 nan 8.360 nan 0.000 0.478 108 E N 0.398 120.614 120.200 0.026 0.000 2.107 108 E HA -0.056 4.289 4.350 -0.008 0.000 0.191 108 E C 2.421 179.061 176.600 0.067 0.000 0.982 108 E CA 1.141 57.563 56.400 0.037 0.000 0.809 108 E CB -0.060 29.659 29.700 0.031 0.000 0.756 108 E HN 0.483 nan 8.360 nan 0.000 0.459 109 S N 1.629 117.364 115.700 0.058 0.000 2.368 109 S HA -0.091 4.374 4.470 -0.008 0.000 0.225 109 S C 1.863 176.496 174.600 0.055 0.000 1.030 109 S CA 0.491 58.727 58.200 0.061 0.000 0.999 109 S CB -0.188 63.028 63.200 0.027 0.000 0.844 109 S HN 0.231 nan 8.310 nan 0.000 0.459 110 L N 1.966 123.212 121.223 0.039 0.000 2.083 110 L HA -0.070 4.265 4.340 -0.008 0.000 0.209 110 L C 2.344 179.241 176.870 0.045 0.000 1.083 110 L CA 1.830 56.688 54.840 0.031 0.000 0.752 110 L CB -0.709 41.362 42.059 0.020 0.000 0.899 110 L HN 0.243 nan 8.230 nan 0.000 0.433 111 K N -0.331 120.102 120.400 0.055 0.000 2.057 111 K HA -0.263 4.052 4.320 -0.008 0.000 0.206 111 K C 2.055 178.717 176.600 0.103 0.000 1.050 111 K CA 1.804 58.125 56.287 0.056 0.000 0.935 111 K CB -0.560 31.961 32.500 0.035 0.000 0.715 111 K HN 0.571 nan 8.250 nan 0.000 0.439 112 H N -0.543 118.528 119.070 0.001 0.000 2.389 112 H HA -0.023 4.528 4.556 -0.008 0.000 0.299 112 H C 1.809 177.137 175.328 0.001 0.000 1.081 112 H CA 1.033 57.081 56.048 0.001 0.000 1.345 112 H CB 0.257 30.020 29.762 0.000 0.000 1.393 112 H HN 0.356 nan 8.280 nan 0.000 0.520 113 A N -0.171 122.705 122.820 0.093 0.000 1.877 113 A HA -0.159 4.156 4.320 -0.008 0.000 0.216 113 A C 2.442 180.047 177.584 0.035 0.000 1.186 113 A CA 1.936 53.979 52.037 0.010 0.000 0.620 113 A CB -0.986 18.010 19.000 -0.006 0.000 0.822 113 A HN 0.461 nan 8.150 nan 0.000 0.443 114 T N -0.792 113.790 114.554 0.046 0.000 2.759 114 T HA -0.159 4.185 4.350 -0.008 0.000 0.269 114 T C 2.054 176.782 174.700 0.048 0.000 1.042 114 T CA 1.607 63.730 62.100 0.037 0.000 1.140 114 T CB -0.233 68.654 68.868 0.032 0.000 0.864 114 T HN 0.571 nan 8.240 nan 0.000 0.455 115 R N 0.559 121.103 120.500 0.074 0.000 2.081 115 R HA -0.005 4.330 4.340 -0.008 0.000 0.235 115 R C 2.370 178.715 176.300 0.075 0.000 1.131 115 R CA 1.312 57.456 56.100 0.074 0.000 0.960 115 R CB -0.400 29.953 30.300 0.088 0.000 0.856 115 R HN 0.383 nan 8.270 nan 0.000 0.436 116 I N 0.545 121.170 120.570 0.091 0.000 2.208 116 I HA -0.301 3.864 4.170 -0.008 0.000 0.245 116 I C 2.173 178.309 176.117 0.032 0.000 1.097 116 I CA 1.351 62.685 61.300 0.058 0.000 1.363 116 I CB -0.199 37.815 38.000 0.023 0.000 1.051 116 I HN 0.257 nan 8.210 nan 0.000 0.413 117 I N 0.341 120.926 120.570 0.024 0.000 2.353 117 I HA -0.245 3.920 4.170 -0.008 0.000 0.248 117 I C 1.988 178.119 176.117 0.024 0.000 1.119 117 I CA 1.198 62.506 61.300 0.015 0.000 1.417 117 I CB -0.438 37.566 38.000 0.007 0.000 1.078 117 I HN 0.158 nan 8.210 nan 0.000 0.421 118 D N 1.116 121.535 120.400 0.031 0.000 2.123 118 D HA -0.194 4.441 4.640 -0.008 0.000 0.196 118 D C 2.117 178.440 176.300 0.039 0.000 0.992 118 D CA 1.286 55.307 54.000 0.034 0.000 0.833 118 D CB -0.100 40.720 40.800 0.032 0.000 0.954 118 D HN 0.363 nan 8.370 nan 0.000 0.455 119 E N -0.179 120.044 120.200 0.039 0.000 2.153 119 E HA -0.111 4.234 4.350 -0.008 0.000 0.194 119 E C 2.183 178.810 176.600 0.045 0.000 0.988 119 E CA 0.569 56.992 56.400 0.039 0.000 0.811 119 E CB 0.142 29.865 29.700 0.037 0.000 0.746 119 E HN 0.156 nan 8.360 nan 0.000 0.466 120 V N 0.900 120.839 119.914 0.042 0.000 2.379 120 V HA -0.198 3.917 4.120 -0.008 0.000 0.245 120 V C 2.313 178.455 176.094 0.080 0.000 1.044 120 V CA 1.138 63.466 62.300 0.046 0.000 1.036 120 V CB -0.253 31.582 31.823 0.020 0.000 0.664 120 V HN 0.112 nan 8.190 nan 0.000 0.453 121 V N 0.983 120.942 119.914 0.075 0.000 2.244 121 V HA -0.230 3.885 4.120 -0.008 0.000 0.244 121 V C 2.784 178.971 176.094 0.155 0.000 1.042 121 V CA 2.333 64.706 62.300 0.122 0.000 1.006 121 V CB -0.982 30.891 31.823 0.082 0.000 0.641 121 V HN 0.745 nan 8.190 nan 0.000 0.446 122 S N 0.833 116.587 115.700 0.089 0.000 2.400 122 S HA -0.311 4.153 4.470 -0.008 0.000 0.232 122 S C 1.971 176.602 174.600 0.052 0.000 1.025 122 S CA 1.960 60.196 58.200 0.060 0.000 0.993 122 S CB -0.435 62.787 63.200 0.036 0.000 0.808 122 S HN 0.539 nan 8.310 nan 0.000 0.478 123 K N 1.379 121.822 120.400 0.073 0.000 2.026 123 K HA -0.058 4.257 4.320 -0.008 0.000 0.208 123 K C 1.759 178.404 176.600 0.076 0.000 1.048 123 K CA 1.707 58.031 56.287 0.062 0.000 0.929 123 K CB -1.138 31.404 32.500 0.070 0.000 0.713 123 K HN 0.419 nan 8.250 nan 0.000 0.439 124 F N 1.047 120.992 119.950 -0.009 0.000 2.134 124 F HA -0.034 4.491 4.527 -0.003 0.000 0.299 124 F C 1.574 177.366 175.800 -0.014 0.000 1.097 124 F CA 1.418 59.411 58.000 -0.012 0.000 1.264 124 F CB -0.250 38.743 39.000 -0.011 0.000 1.001 124 F HN 0.021 nan 8.300 nan 0.000 0.479 125 L N 0.051 121.199 121.223 -0.126 0.000 2.131 125 L HA -0.218 4.117 4.340 -0.008 0.000 0.210 125 L C 2.020 178.759 176.870 -0.219 0.000 1.092 125 L CA 1.781 56.489 54.840 -0.221 0.000 0.759 125 L CB -0.770 41.271 42.059 -0.029 0.000 0.903 125 L HN 0.183 nan 8.230 nan 0.000 0.435 126 D N -0.156 120.160 120.400 -0.140 0.000 2.183 126 D HA -0.164 4.471 4.640 -0.008 0.000 0.203 126 D C 1.577 177.788 176.300 -0.148 0.000 0.969 126 D CA 0.913 54.849 54.000 -0.108 0.000 0.842 126 D CB 0.188 40.955 40.800 -0.054 0.000 0.957 126 D HN 0.204 nan 8.370 nan 0.000 0.484 127 D N -0.409 119.872 120.400 -0.199 0.000 2.224 127 D HA -0.068 4.567 4.640 -0.008 0.000 0.205 127 D C 1.843 177.971 176.300 -0.287 0.000 0.965 127 D CA 0.338 54.215 54.000 -0.205 0.000 0.852 127 D CB -0.083 40.617 40.800 -0.167 0.000 0.947 127 D HN 0.250 nan 8.370 nan 0.000 0.494 128 L N -0.312 120.647 121.223 -0.440 0.000 2.313 128 L HA 0.151 4.486 4.340 -0.008 0.000 0.214 128 L C 1.953 178.687 176.870 -0.227 0.000 1.119 128 L CA 0.870 55.463 54.840 -0.411 0.000 0.809 128 L CB -0.042 41.644 42.059 -0.621 0.000 0.933 128 L HN 0.065 nan 8.230 nan 0.000 0.449 129 G N -0.498 108.191 108.800 -0.184 0.000 2.430 129 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.216 129 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.216 129 G C 1.215 176.074 174.900 -0.069 0.000 1.146 129 G CA 0.403 45.440 45.100 -0.106 0.000 0.793 129 G HN 0.366 nan 8.290 nan 0.000 0.537 130 N N 1.535 120.184 118.700 -0.085 0.000 2.188 130 N HA -0.055 4.680 4.740 -0.008 0.000 0.184 130 N C 2.478 177.942 175.510 -0.076 0.000 1.018 130 N CA 1.176 54.196 53.050 -0.050 0.000 0.858 130 N CB -0.417 38.008 38.487 -0.104 0.000 0.989 130 N HN 0.290 nan 8.380 nan 0.000 0.426 131 A N 1.487 124.219 122.820 -0.146 0.000 1.933 131 A HA -0.144 4.171 4.320 -0.008 0.000 0.218 131 A C 2.213 179.771 177.584 -0.044 0.000 1.175 131 A CA 1.377 53.331 52.037 -0.139 0.000 0.628 131 A CB -0.410 18.507 19.000 -0.138 0.000 0.814 131 A HN 0.269 nan 8.150 nan 0.000 0.444 132 K N 0.341 120.714 120.400 -0.046 0.000 2.057 132 K HA -0.142 4.173 4.320 -0.008 0.000 0.206 132 K C 2.331 178.937 176.600 0.010 0.000 1.050 132 K CA 1.723 57.993 56.287 -0.028 0.000 0.935 132 K CB -0.186 32.286 32.500 -0.046 0.000 0.715 132 K HN 0.606 nan 8.250 nan 0.000 0.439 133 S N -0.383 115.342 115.700 0.041 0.000 2.368 133 S HA -0.165 4.299 4.470 -0.008 0.000 0.224 133 S C 1.781 176.421 174.600 0.066 0.000 1.029 133 S CA 1.118 59.350 58.200 0.053 0.000 0.988 133 S CB -0.572 62.668 63.200 0.066 0.000 0.838 133 S HN 0.407 nan 8.310 nan 0.000 0.462 134 H N 1.783 120.819 119.070 -0.057 0.000 2.321 134 H HA 0.172 4.724 4.556 -0.008 0.000 0.300 134 H C 2.037 177.308 175.328 -0.095 0.000 1.087 134 H CA 1.820 57.824 56.048 -0.074 0.000 1.319 134 H CB -0.552 29.164 29.762 -0.076 0.000 1.379 134 H HN 0.295 nan 8.280 nan 0.000 0.501 135 L N -0.881 120.373 121.223 0.052 0.000 2.131 135 L HA -0.170 4.165 4.340 -0.008 0.000 0.210 135 L C 2.176 179.054 176.870 0.013 0.000 1.092 135 L CA 0.821 55.655 54.840 -0.010 0.000 0.759 135 L CB -0.239 41.812 42.059 -0.012 0.000 0.903 135 L HN 0.282 nan 8.230 nan 0.000 0.435 136 M N -0.231 119.385 119.600 0.026 0.000 2.319 136 M HA -0.134 4.341 4.480 -0.008 0.000 0.265 136 M C 2.512 178.855 176.300 0.071 0.000 1.068 136 M CA 1.732 57.072 55.300 0.067 0.000 1.118 136 M CB -0.325 32.297 32.600 0.037 0.000 1.395 136 M HN 0.292 nan 8.290 nan 0.000 0.435 137 S N -0.921 114.777 115.700 -0.005 0.000 2.436 137 S HA -0.026 4.439 4.470 -0.008 0.000 0.228 137 S C 1.788 176.366 174.600 -0.038 0.000 1.014 137 S CA 0.680 58.861 58.200 -0.030 0.000 0.950 137 S CB -0.684 62.460 63.200 -0.094 0.000 0.784 137 S HN 0.555 nan 8.310 nan 0.000 0.504 138 L N -0.661 120.495 121.223 -0.112 0.000 2.102 138 L HA 0.104 4.439 4.340 -0.008 0.000 0.202 138 L C 2.602 179.515 176.870 0.072 0.000 1.076 138 L CA 1.428 56.113 54.840 -0.259 0.000 0.761 138 L CB -0.893 40.740 42.059 -0.709 0.000 0.921 138 L HN 0.292 nan 8.230 nan 0.000 0.444 139 Y N 1.245 121.540 120.300 -0.008 0.000 2.128 139 Y HA -0.292 4.253 4.550 -0.007 0.000 0.284 139 Y C 2.731 178.673 175.900 0.070 0.000 1.154 139 Y CA 1.804 59.936 58.100 0.053 0.000 1.149 139 Y CB -0.359 38.112 38.460 0.019 0.000 0.976 139 Y HN 0.038 nan 8.280 nan 0.000 0.505 140 S N 0.221 115.910 115.700 -0.019 0.000 2.442 140 S HA -0.158 4.307 4.470 -0.008 0.000 0.236 140 S C 2.084 176.628 174.600 -0.093 0.000 1.007 140 S CA 0.824 58.963 58.200 -0.101 0.000 0.965 140 S CB -0.653 62.564 63.200 0.028 0.000 0.773 140 S HN 0.638 nan 8.310 nan 0.000 0.504 141 A N -0.352 122.472 122.820 0.007 0.000 2.119 141 A HA -0.015 4.300 4.320 -0.008 0.000 0.216 141 A C 1.993 179.575 177.584 -0.003 0.000 1.152 141 A CA 0.824 52.901 52.037 0.067 0.000 0.708 141 A CB -0.612 18.556 19.000 0.280 0.000 0.805 141 A HN 0.636 nan 8.150 nan 0.000 0.460 142 C N -1.282 117.972 119.300 -0.077 0.000 2.791 142 C HA 0.285 4.740 4.460 -0.008 0.000 0.288 142 C C 1.573 176.433 174.990 -0.216 0.000 1.271 142 C CA 0.034 58.978 59.018 -0.123 0.000 1.726 142 C CB -0.916 26.779 27.740 -0.075 0.000 2.145 142 C HN 0.515 nan 8.230 nan 0.000 0.572 143 S N 1.359 116.845 115.700 -0.356 0.000 2.601 143 S HA 0.236 4.701 4.470 -0.008 0.000 0.271 143 S C 1.132 175.644 174.600 -0.147 0.000 1.305 143 S CA 0.219 58.227 58.200 -0.320 0.000 1.022 143 S CB 0.750 63.662 63.200 -0.481 0.000 0.940 143 S HN 0.564 nan 8.310 nan 0.000 0.525 144 S N 2.212 117.857 115.700 -0.091 0.000 2.556 144 S HA 0.252 4.716 4.470 -0.008 0.000 0.216 144 S C 0.192 174.774 174.600 -0.029 0.000 0.970 144 S CA -0.474 57.697 58.200 -0.049 0.000 0.912 144 S CB -0.120 63.062 63.200 -0.031 0.000 0.790 144 S HN 0.696 nan 8.310 nan 0.000 0.504 145 E N 1.439 121.622 120.200 -0.028 0.000 2.312 145 E HA 0.347 4.692 4.350 -0.008 0.000 0.259 145 E C -0.288 176.311 176.600 -0.002 0.000 1.122 145 E CA -0.642 55.759 56.400 0.001 0.000 0.922 145 E CB 1.164 30.884 29.700 0.032 0.000 1.109 145 E HN 0.067 nan 8.360 nan 0.000 0.442 146 V N 3.840 123.760 119.914 0.009 0.000 2.572 146 V HA 0.078 4.193 4.120 -0.008 0.000 0.291 146 V C -1.726 174.378 176.094 0.017 0.000 1.039 146 V CA -1.034 61.271 62.300 0.008 0.000 1.055 146 V CB 0.286 32.115 31.823 0.010 0.000 0.969 146 V HN 0.522 nan 8.190 nan 0.000 0.482 147 P HA 0.222 nan 4.420 nan 0.000 0.276 147 P C -1.939 175.376 177.300 0.025 0.000 1.243 147 P CA -1.277 61.836 63.100 0.022 0.000 0.768 147 P CB 0.833 32.540 31.700 0.011 0.000 0.856 148 P HA 0.026 nan 4.420 nan 0.000 0.225 148 P C 0.736 178.048 177.300 0.019 0.000 1.156 148 P CA 0.890 64.007 63.100 0.028 0.000 0.787 148 P CB 0.357 32.079 31.700 0.037 0.000 0.802 149 G N -0.282 108.531 108.800 0.020 0.000 3.107 149 G HA2 0.514 4.469 3.960 -0.008 0.000 0.233 149 G HA3 0.514 4.469 3.960 -0.008 0.000 0.233 149 G C -2.860 172.043 174.900 0.005 0.000 1.168 149 G CA -0.755 44.351 45.100 0.010 0.000 0.801 149 G HN -0.058 nan 8.290 nan 0.000 0.605 150 P HA 0.458 nan 4.420 nan 0.000 0.271 150 P C -0.948 176.349 177.300 -0.007 0.000 1.244 150 P CA -0.240 62.852 63.100 -0.013 0.000 0.793 150 P CB 1.139 32.819 31.700 -0.033 0.000 0.984 151 V N 1.089 121.000 119.914 -0.006 0.000 2.532 151 V HA 0.114 4.229 4.120 -0.008 0.000 0.294 151 V C -0.388 175.715 176.094 0.015 0.000 1.036 151 V CA -0.684 61.621 62.300 0.008 0.000 0.876 151 V CB 1.575 33.404 31.823 0.010 0.000 1.012 151 V HN 0.566 nan 8.190 nan 0.000 0.432 152 D N 4.380 124.795 120.400 0.025 0.000 2.368 152 D HA 0.026 4.661 4.640 -0.008 0.000 0.268 152 D C 1.066 177.420 176.300 0.090 0.000 1.298 152 D CA 0.122 54.149 54.000 0.045 0.000 0.938 152 D CB 1.257 42.083 40.800 0.043 0.000 1.101 152 D HN 0.473 nan 8.370 nan 0.000 0.509 153 Q N 3.741 123.572 119.800 0.051 0.000 2.050 153 Q HA -0.178 4.157 4.340 -0.008 0.000 0.202 153 Q C 1.793 177.823 176.000 0.051 0.000 0.980 153 Q CA 1.023 56.851 55.803 0.041 0.000 0.840 153 Q CB -0.213 28.537 28.738 0.019 0.000 0.898 153 Q HN 0.594 nan 8.270 nan 0.000 0.424 154 K N -0.047 120.391 120.400 0.063 0.000 2.063 154 K HA -0.157 4.157 4.320 -0.008 0.000 0.208 154 K C 1.994 178.646 176.600 0.087 0.000 1.048 154 K CA 1.013 57.337 56.287 0.061 0.000 0.928 154 K CB -0.219 32.321 32.500 0.066 0.000 0.713 154 K HN 0.085 nan 8.250 nan 0.000 0.442 155 F N 2.066 122.008 119.950 -0.012 0.000 2.186 155 F HA -0.154 4.368 4.527 -0.008 0.000 0.299 155 F C 2.519 178.310 175.800 -0.015 0.000 1.090 155 F CA 1.672 59.667 58.000 -0.009 0.000 1.307 155 F CB -0.200 38.797 39.000 -0.007 0.000 1.019 155 F HN 0.180 nan 8.300 nan 0.000 0.489 156 Q N -0.431 119.394 119.800 0.042 0.000 2.124 156 Q HA -0.166 4.169 4.340 -0.008 0.000 0.202 156 Q C 2.172 178.104 176.000 -0.113 0.000 0.977 156 Q CA 1.944 57.718 55.803 -0.048 0.000 0.850 156 Q CB -0.120 28.623 28.738 0.009 0.000 0.901 156 Q HN 0.391 nan 8.270 nan 0.000 0.429 157 S N 0.504 116.156 115.700 -0.081 0.000 2.355 157 S HA -0.089 4.376 4.470 -0.008 0.000 0.222 157 S C 1.856 176.382 174.600 -0.122 0.000 1.031 157 S CA 1.137 59.290 58.200 -0.079 0.000 0.993 157 S CB -0.215 62.959 63.200 -0.043 0.000 0.859 157 S HN 0.384 nan 8.310 nan 0.000 0.453 158 I N 1.376 121.848 120.570 -0.164 0.000 2.208 158 I HA -0.167 3.998 4.170 -0.008 0.000 0.245 158 I C 2.160 178.118 176.117 -0.266 0.000 1.097 158 I CA 0.918 62.100 61.300 -0.197 0.000 1.363 158 I CB -0.515 37.356 38.000 -0.215 0.000 1.051 158 I HN 0.149 nan 8.210 nan 0.000 0.413 159 V N 1.094 120.765 119.914 -0.406 0.000 2.270 159 V HA -0.268 3.847 4.120 -0.008 0.000 0.245 159 V C 2.281 178.260 176.094 -0.192 0.000 1.043 159 V CA 1.842 63.926 62.300 -0.361 0.000 1.014 159 V CB -0.439 31.124 31.823 -0.433 0.000 0.645 159 V HN 0.337 nan 8.190 nan 0.000 0.447 160 I N 1.070 121.547 120.570 -0.156 0.000 2.567 160 I HA -0.157 4.008 4.170 -0.008 0.000 0.257 160 I C 2.265 178.332 176.117 -0.082 0.000 1.184 160 I CA 1.467 62.708 61.300 -0.099 0.000 1.451 160 I CB -0.621 37.332 38.000 -0.079 0.000 1.089 160 I HN 0.430 nan 8.210 nan 0.000 0.441 161 G N -0.263 108.481 108.800 -0.093 0.000 2.920 161 G HA2 -0.020 3.935 3.960 -0.008 0.000 0.208 161 G HA3 -0.020 3.935 3.960 -0.008 0.000 0.208 161 G C 0.509 175.370 174.900 -0.064 0.000 1.159 161 G CA -0.161 44.897 45.100 -0.070 0.000 0.784 161 G HN 0.293 nan 8.290 nan 0.000 0.535 162 C N 0.384 119.638 119.300 -0.076 0.000 2.362 162 C HA 0.755 5.210 4.460 -0.008 0.000 0.363 162 C C 1.236 176.199 174.990 -0.045 0.000 1.220 162 C CA -0.945 58.037 59.018 -0.060 0.000 2.379 162 C CB 0.945 28.642 27.740 -0.072 0.000 2.351 162 C HN 0.552 nan 8.230 nan 0.000 0.582 163 A N 1.266 124.066 122.820 -0.032 0.000 2.466 163 A HA 0.251 4.566 4.320 -0.008 0.000 0.238 163 A C 1.269 178.838 177.584 -0.024 0.000 1.074 163 A CA -0.187 51.836 52.037 -0.024 0.000 0.774 163 A CB -0.041 18.949 19.000 -0.017 0.000 1.015 163 A HN 1.011 nan 8.150 nan 0.000 0.498 164 L N 0.254 121.465 121.223 -0.020 0.000 1.997 164 L HA -0.213 4.122 4.340 -0.008 0.000 0.216 164 L C 2.307 179.169 176.870 -0.013 0.000 1.074 164 L CA 1.899 56.728 54.840 -0.018 0.000 0.763 164 L CB -0.264 41.786 42.059 -0.013 0.000 0.890 164 L HN 0.795 nan 8.230 nan 0.000 0.434 165 E N -0.332 119.863 120.200 -0.008 0.000 2.268 165 E HA -0.192 4.153 4.350 -0.008 0.000 0.195 165 E C 1.684 178.284 176.600 -0.000 0.000 0.995 165 E CA 0.968 57.367 56.400 -0.002 0.000 0.836 165 E CB -0.264 29.436 29.700 0.000 0.000 0.763 165 E HN 0.583 nan 8.360 nan 0.000 0.491 166 D N 0.770 121.166 120.400 -0.007 0.000 2.162 166 D HA -0.083 4.552 4.640 -0.008 0.000 0.203 166 D C 1.954 178.248 176.300 -0.010 0.000 0.967 166 D CA 0.643 54.639 54.000 -0.007 0.000 0.840 166 D CB -0.174 40.617 40.800 -0.016 0.000 0.972 166 D HN 0.242 nan 8.370 nan 0.000 0.482 167 Q N 0.477 120.264 119.800 -0.022 0.000 2.084 167 Q HA -0.121 4.214 4.340 -0.008 0.000 0.202 167 Q C 2.007 178.005 176.000 -0.003 0.000 0.978 167 Q CA 1.082 56.867 55.803 -0.030 0.000 0.844 167 Q CB 0.031 28.745 28.738 -0.041 0.000 0.898 167 Q HN 0.274 nan 8.270 nan 0.000 0.426 168 K N 0.641 121.044 120.400 0.004 0.000 2.057 168 K HA -0.102 4.213 4.320 -0.008 0.000 0.206 168 K C 2.040 178.661 176.600 0.034 0.000 1.050 168 K CA 0.877 57.175 56.287 0.019 0.000 0.935 168 K CB 0.010 32.518 32.500 0.015 0.000 0.715 168 K HN 0.073 nan 8.250 nan 0.000 0.439 169 K N 1.047 121.464 120.400 0.029 0.000 1.978 169 K HA -0.144 4.171 4.320 -0.008 0.000 0.214 169 K C 2.164 178.799 176.600 0.059 0.000 1.049 169 K CA 1.619 57.928 56.287 0.038 0.000 0.939 169 K CB -0.338 32.180 32.500 0.029 0.000 0.721 169 K HN 0.060 nan 8.250 nan 0.000 0.441 170 I N 1.386 121.993 120.570 0.062 0.000 2.113 170 I HA -0.386 3.779 4.170 -0.008 0.000 0.242 170 I C 2.636 178.838 176.117 0.140 0.000 1.064 170 I CA 1.546 62.909 61.300 0.104 0.000 1.320 170 I CB -0.338 37.717 38.000 0.092 0.000 1.028 170 I HN 0.246 nan 8.210 nan 0.000 0.406 171 K N 0.940 121.412 120.400 0.121 0.000 2.103 171 K HA -0.197 4.118 4.320 -0.008 0.000 0.207 171 K C 2.337 179.046 176.600 0.181 0.000 1.048 171 K CA 1.392 57.777 56.287 0.163 0.000 0.930 171 K CB -0.052 32.507 32.500 0.097 0.000 0.716 171 K HN 0.201 nan 8.250 nan 0.000 0.444 172 R N 0.065 120.636 120.500 0.117 0.000 2.115 172 R HA -0.064 4.271 4.340 -0.008 0.000 0.230 172 R C 2.498 178.847 176.300 0.081 0.000 1.111 172 R CA 1.180 57.335 56.100 0.092 0.000 0.976 172 R CB -0.097 30.240 30.300 0.063 0.000 0.870 172 R HN 0.192 nan 8.270 nan 0.000 0.445 173 R N 0.355 120.906 120.500 0.086 0.000 2.092 173 R HA -0.083 4.252 4.340 -0.008 0.000 0.231 173 R C 1.849 178.192 176.300 0.072 0.000 1.119 173 R CA 0.907 57.050 56.100 0.071 0.000 0.970 173 R CB 0.039 30.384 30.300 0.076 0.000 0.864 173 R HN 0.108 nan 8.270 nan 0.000 0.440 174 L N 1.282 122.574 121.223 0.115 0.000 2.093 174 L HA -0.100 4.235 4.340 -0.008 0.000 0.208 174 L C 1.960 178.846 176.870 0.026 0.000 1.085 174 L CA 1.740 56.645 54.840 0.109 0.000 0.755 174 L CB -1.037 41.165 42.059 0.237 0.000 0.904 174 L HN 0.267 nan 8.230 nan 0.000 0.435 175 E N -1.095 119.123 120.200 0.030 0.000 2.150 175 E HA -0.146 4.199 4.350 -0.008 0.000 0.193 175 E C 1.951 178.517 176.600 -0.058 0.000 0.985 175 E CA 1.483 57.832 56.400 -0.085 0.000 0.814 175 E CB -0.013 29.677 29.700 -0.016 0.000 0.752 175 E HN 0.453 nan 8.360 nan 0.000 0.466 176 T N 1.455 116.002 114.554 -0.011 0.000 2.770 176 T HA -0.062 4.283 4.350 -0.008 0.000 0.263 176 T C 1.992 176.683 174.700 -0.015 0.000 1.039 176 T CA 0.637 62.733 62.100 -0.008 0.000 1.142 176 T CB -0.163 68.710 68.868 0.010 0.000 0.868 176 T HN 0.056 nan 8.240 nan 0.000 0.435 177 L N 0.546 121.763 121.223 -0.010 0.000 2.046 177 L HA -0.048 4.287 4.340 -0.008 0.000 0.208 177 L C 2.458 179.308 176.870 -0.034 0.000 1.077 177 L CA 1.145 55.977 54.840 -0.014 0.000 0.747 177 L CB -0.571 41.484 42.059 -0.006 0.000 0.896 177 L HN 0.240 nan 8.230 nan 0.000 0.432 178 L N -0.709 120.478 121.223 -0.060 0.000 2.131 178 L HA -0.215 4.120 4.340 -0.008 0.000 0.210 178 L C 2.791 179.617 176.870 -0.073 0.000 1.092 178 L CA 1.087 55.876 54.840 -0.086 0.000 0.759 178 L CB -0.438 41.525 42.059 -0.159 0.000 0.903 178 L HN 0.268 nan 8.230 nan 0.000 0.435 179 R N 0.510 120.972 120.500 -0.063 0.000 2.062 179 R HA -0.117 4.218 4.340 -0.008 0.000 0.229 179 R C 1.969 178.254 176.300 -0.025 0.000 1.128 179 R CA 1.673 57.746 56.100 -0.045 0.000 0.960 179 R CB -0.157 30.120 30.300 -0.039 0.000 0.855 179 R HN 0.422 nan 8.270 nan 0.000 0.432 180 N N -0.106 118.583 118.700 -0.017 0.000 2.223 180 N HA -0.148 4.587 4.740 -0.008 0.000 0.185 180 N C 1.542 177.053 175.510 0.001 0.000 1.016 180 N CA 0.944 53.992 53.050 -0.004 0.000 0.863 180 N CB -0.020 38.468 38.487 0.002 0.000 0.983 180 N HN 0.127 nan 8.380 nan 0.000 0.429 181 I N 0.801 121.363 120.570 -0.012 0.000 2.439 181 I HA -0.172 3.993 4.170 -0.008 0.000 0.251 181 I C 1.849 177.956 176.117 -0.016 0.000 1.139 181 I CA 1.260 62.551 61.300 -0.015 0.000 1.438 181 I CB -0.224 37.754 38.000 -0.037 0.000 1.085 181 I HN 0.075 nan 8.210 nan 0.000 0.427 182 D N -0.207 120.180 120.400 -0.022 0.000 2.162 182 D HA -0.142 4.493 4.640 -0.008 0.000 0.203 182 D C 1.909 178.207 176.300 -0.004 0.000 0.967 182 D CA 0.952 54.940 54.000 -0.020 0.000 0.840 182 D CB 0.023 40.804 40.800 -0.031 0.000 0.972 182 D HN 0.131 nan 8.370 nan 0.000 0.482 183 N N -0.245 118.456 118.700 0.001 0.000 2.166 183 N HA -0.138 4.597 4.740 -0.008 0.000 0.186 183 N C 1.691 177.217 175.510 0.026 0.000 1.019 183 N CA 0.805 53.861 53.050 0.009 0.000 0.856 183 N CB -0.588 37.904 38.487 0.008 0.000 0.993 183 N HN 0.093 nan 8.380 nan 0.000 0.426 184 S N 0.669 116.392 115.700 0.039 0.000 2.356 184 S HA -0.155 4.310 4.470 -0.008 0.000 0.223 184 S C 1.609 176.266 174.600 0.094 0.000 1.032 184 S CA 1.295 59.542 58.200 0.079 0.000 1.005 184 S CB -0.375 62.892 63.200 0.112 0.000 0.867 184 S HN 0.322 nan 8.310 nan 0.000 0.449 185 D N 0.223 120.656 120.400 0.055 0.000 2.178 185 D HA -0.115 4.520 4.640 -0.008 0.000 0.201 185 D C 1.879 178.203 176.300 0.041 0.000 0.980 185 D CA 0.976 55.002 54.000 0.043 0.000 0.842 185 D CB -0.013 40.785 40.800 -0.002 0.000 0.948 185 D HN 0.441 nan 8.370 nan 0.000 0.472 186 K N 0.333 120.750 120.400 0.028 0.000 2.001 186 K HA -0.051 4.264 4.320 -0.008 0.000 0.208 186 K C 2.322 178.938 176.600 0.027 0.000 1.048 186 K CA 1.070 57.370 56.287 0.021 0.000 0.932 186 K CB -0.141 32.366 32.500 0.012 0.000 0.715 186 K HN 0.041 nan 8.250 nan 0.000 0.437 187 A N 1.430 124.268 122.820 0.030 0.000 1.902 187 A HA -0.115 4.200 4.320 -0.008 0.000 0.217 187 A C 1.893 179.496 177.584 0.032 0.000 1.181 187 A CA 1.303 53.355 52.037 0.026 0.000 0.623 187 A CB -0.539 18.474 19.000 0.022 0.000 0.818 187 A HN 0.231 nan 8.150 nan 0.000 0.443 188 I N -0.737 119.868 120.570 0.057 0.000 3.749 188 I HA 0.023 4.188 4.170 -0.008 0.000 0.314 188 I C 0.030 176.191 176.117 0.073 0.000 1.267 188 I CA -0.014 61.328 61.300 0.070 0.000 1.169 188 I CB -0.641 37.445 38.000 0.142 0.000 1.009 188 I HN 0.274 nan 8.210 nan 0.000 0.444 189 K N 0.000 120.431 120.400 0.052 0.000 2.780 189 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 189 K CA 0.000 56.311 56.287 0.040 0.000 0.838 189 K CB 0.000 32.520 32.500 0.034 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543