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 2auc_1_C DATA FIRST_RESID 79 DATA SEQUENCE KDXFNTKSSN GKLRIEDASH NARKLGLAPS STDEKKIRDL YGDSLTYEQY DATA SEQUENCE LEYLTXCVHD RDNXEELIKX FSHFDNNSSG FLTKNQXKNI LTTWGDALTE DATA SEQUENCE QEANDALNAF SSEDRINYKL FCEDIL 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 79 K HA 0.000 nan 4.320 nan 0.000 0.191 79 K C 0.000 176.606 176.600 0.009 0.000 0.988 79 K CA 0.000 56.292 56.287 0.009 0.000 0.838 79 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 83 N N 0.995 119.770 118.700 0.125 0.000 2.524 83 N HA 0.169 4.907 4.740 -0.003 0.000 0.283 83 N C 0.931 176.470 175.510 0.048 0.000 1.142 83 N CA 0.823 53.922 53.050 0.083 0.000 0.984 83 N CB 1.822 40.346 38.487 0.062 0.000 1.155 83 N HN 0.162 nan 8.380 nan 0.000 0.467 84 T N 1.275 115.854 114.554 0.040 0.000 2.995 84 T HA -0.012 4.336 4.350 -0.003 0.000 0.216 84 T C 1.148 175.855 174.700 0.012 0.000 1.000 84 T CA 1.617 63.732 62.100 0.026 0.000 2.118 84 T CB 0.064 68.945 68.868 0.022 0.000 1.401 84 T HN 0.692 nan 8.240 nan 0.000 0.389 85 K N -0.946 119.458 120.400 0.007 0.000 2.503 85 K HA 0.131 4.450 4.320 -0.003 0.000 0.153 85 K C 1.179 177.777 176.600 -0.002 0.000 1.954 85 K CA 0.345 56.633 56.287 0.000 0.000 1.268 85 K CB -0.518 31.982 32.500 -0.000 0.000 2.075 85 K HN 0.431 nan 8.250 nan 0.000 0.552 86 S N 1.123 116.823 115.700 -0.002 0.000 2.502 86 S HA 0.315 4.784 4.470 -0.003 0.000 0.251 86 S C -0.594 174.001 174.600 -0.008 0.000 1.254 86 S CA 1.299 59.496 58.200 -0.005 0.000 0.989 86 S CB 0.069 63.266 63.200 -0.005 0.000 1.015 86 S HN 0.919 nan 8.310 nan 0.000 0.529 87 S N 0.705 116.398 115.700 -0.011 0.000 3.131 87 S HA -0.080 4.388 4.470 -0.003 0.000 0.767 87 S C -0.734 173.857 174.600 -0.016 0.000 0.744 87 S CA 0.549 58.740 58.200 -0.015 0.000 1.466 87 S CB -2.166 61.023 63.200 -0.017 0.000 1.035 87 S HN 1.110 nan 8.310 nan 0.000 0.730 88 N N 1.118 119.808 118.700 -0.016 0.000 3.337 88 N HA 0.597 5.336 4.740 -0.003 0.000 0.344 88 N C 0.029 175.531 175.510 -0.013 0.000 1.370 88 N CA 0.732 53.773 53.050 -0.016 0.000 0.852 88 N CB -0.143 38.336 38.487 -0.014 0.000 1.925 88 N HN 2.285 nan 8.380 nan 0.000 0.419 89 G N 1.591 110.385 108.800 -0.009 0.000 2.353 89 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.294 89 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.294 89 G C -0.495 174.400 174.900 -0.009 0.000 1.077 89 G CA 1.168 46.264 45.100 -0.007 0.000 1.098 89 G HN 0.662 nan 8.290 nan 0.000 0.511 90 K N -2.938 117.457 120.400 -0.009 0.000 5.377 90 K HA -0.105 4.213 4.320 -0.003 0.000 0.932 90 K C -0.661 175.923 176.600 -0.028 0.000 2.100 90 K CA 0.456 56.735 56.287 -0.014 0.000 1.318 90 K CB -0.998 31.495 32.500 -0.012 0.000 2.488 90 K HN 1.525 nan 8.250 nan 0.000 0.253 91 L N 1.415 122.614 121.223 -0.040 0.000 2.562 91 L HA 0.401 4.739 4.340 -0.003 0.000 0.266 91 L C -0.497 176.339 176.870 -0.057 0.000 0.949 91 L CA -0.371 54.431 54.840 -0.065 0.000 0.879 91 L CB 1.644 43.630 42.059 -0.122 0.000 1.278 91 L HN 0.489 nan 8.230 nan 0.000 0.404 92 R N 4.164 124.636 120.500 -0.047 0.000 2.538 92 R HA 0.089 4.427 4.340 -0.003 0.000 0.282 92 R C 1.420 177.696 176.300 -0.040 0.000 1.009 92 R CA 0.660 56.737 56.100 -0.038 0.000 1.063 92 R CB 0.413 30.695 30.300 -0.030 0.000 0.945 92 R HN 0.923 nan 8.270 nan 0.000 0.414 93 I N 0.374 120.910 120.570 -0.056 0.000 2.676 93 I HA -0.163 4.005 4.170 -0.003 0.000 0.259 93 I C 0.952 177.063 176.117 -0.009 0.000 1.194 93 I CA 1.156 62.397 61.300 -0.097 0.000 1.473 93 I CB 0.008 37.890 38.000 -0.198 0.000 1.096 93 I HN 0.428 nan 8.210 nan 0.000 0.443 94 E N 1.704 121.911 120.200 0.012 0.000 2.106 94 E HA -0.182 4.167 4.350 -0.003 0.000 0.192 94 E C 1.580 178.233 176.600 0.087 0.000 0.984 94 E CA 1.593 58.023 56.400 0.051 0.000 0.806 94 E CB -0.216 29.497 29.700 0.021 0.000 0.750 94 E HN 0.570 nan 8.360 nan 0.000 0.458 95 D N -0.192 120.239 120.400 0.053 0.000 2.234 95 D HA 0.007 4.645 4.640 -0.003 0.000 0.205 95 D C 1.671 178.055 176.300 0.140 0.000 0.962 95 D CA 1.078 55.120 54.000 0.071 0.000 0.855 95 D CB -0.161 40.635 40.800 -0.007 0.000 0.951 95 D HN 0.200 nan 8.370 nan 0.000 0.500 96 A N 0.251 123.150 122.820 0.132 0.000 1.929 96 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 96 A C 2.314 180.160 177.584 0.435 0.000 1.176 96 A CA 1.228 53.431 52.037 0.277 0.000 0.628 96 A CB -0.347 18.823 19.000 0.283 0.000 0.816 96 A HN 0.122 nan 8.150 nan 0.000 0.444 97 S N -1.080 114.852 115.700 0.387 0.000 2.402 97 S HA -0.145 4.324 4.470 -0.003 0.000 0.229 97 S C 1.853 176.583 174.600 0.218 0.000 1.021 97 S CA 1.449 59.851 58.200 0.336 0.000 0.974 97 S CB -0.484 62.882 63.200 0.278 0.000 0.800 97 S HN 0.862 nan 8.310 nan 0.000 0.484 98 H N 2.569 121.712 119.070 0.121 0.000 2.321 98 H HA -0.016 4.539 4.556 -0.003 0.000 0.300 98 H C 1.950 177.331 175.328 0.088 0.000 1.087 98 H CA 1.943 58.040 56.048 0.081 0.000 1.319 98 H CB -0.238 29.557 29.762 0.056 0.000 1.379 98 H HN 0.191 nan 8.280 nan 0.000 0.501 99 N N 0.350 119.116 118.700 0.109 0.000 2.120 99 N HA -0.115 4.624 4.740 -0.003 0.000 0.188 99 N C 2.003 177.544 175.510 0.051 0.000 1.024 99 N CA 1.331 54.430 53.050 0.081 0.000 0.852 99 N CB -0.702 37.933 38.487 0.246 0.000 1.003 99 N HN 0.547 nan 8.380 nan 0.000 0.424 100 A N 0.969 123.839 122.820 0.083 0.000 1.930 100 A HA -0.079 4.240 4.320 -0.003 0.000 0.217 100 A C 2.308 179.865 177.584 -0.045 0.000 1.175 100 A CA 1.219 53.253 52.037 -0.006 0.000 0.627 100 A CB -0.431 18.532 19.000 -0.062 0.000 0.815 100 A HN 0.177 nan 8.150 nan 0.000 0.443 101 R N -0.220 120.253 120.500 -0.045 0.000 2.096 101 R HA -0.058 4.281 4.340 -0.003 0.000 0.235 101 R C 2.052 178.299 176.300 -0.088 0.000 1.127 101 R CA 1.607 57.671 56.100 -0.060 0.000 0.968 101 R CB -0.150 30.123 30.300 -0.045 0.000 0.861 101 R HN 0.481 nan 8.270 nan 0.000 0.440 102 K N 0.001 120.317 120.400 -0.140 0.000 2.211 102 K HA -0.063 4.255 4.320 -0.003 0.000 0.203 102 K C 1.492 178.055 176.600 -0.062 0.000 1.050 102 K CA 0.787 57.001 56.287 -0.122 0.000 0.945 102 K CB 0.077 32.473 32.500 -0.174 0.000 0.732 102 K HN 0.232 nan 8.250 nan 0.000 0.451 103 L N 0.180 121.374 121.223 -0.049 0.000 2.610 103 L HA 0.034 4.373 4.340 -0.003 0.000 0.232 103 L C 0.753 177.598 176.870 -0.041 0.000 1.149 103 L CA 0.255 55.074 54.840 -0.036 0.000 0.872 103 L CB -0.111 41.926 42.059 -0.037 0.000 0.992 103 L HN 0.385 nan 8.230 nan 0.000 0.447 104 G N 0.241 109.015 108.800 -0.043 0.000 2.171 104 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.238 104 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.238 104 G C -0.114 174.760 174.900 -0.044 0.000 1.039 104 G CA -0.035 45.042 45.100 -0.038 0.000 0.759 104 G HN 0.242 nan 8.290 nan 0.000 0.501 105 L N -1.225 119.966 121.223 -0.053 0.000 2.267 105 L HA 0.938 5.276 4.340 -0.003 0.000 0.264 105 L C 0.676 177.518 176.870 -0.048 0.000 1.021 105 L CA -0.805 53.998 54.840 -0.062 0.000 0.861 105 L CB 2.045 44.047 42.059 -0.095 0.000 1.443 105 L HN 0.539 nan 8.230 nan 0.000 0.475 106 A N 0.810 123.601 122.820 -0.049 0.000 3.307 106 A HA 0.485 4.804 4.320 -0.003 0.000 0.289 106 A C -2.593 174.974 177.584 -0.028 0.000 1.138 106 A CA -0.878 51.143 52.037 -0.027 0.000 0.860 106 A CB -0.318 18.674 19.000 -0.015 0.000 1.318 106 A HN 0.344 nan 8.150 nan 0.000 0.551 107 P HA 0.152 nan 4.420 nan 0.000 0.263 107 P C 0.559 177.880 177.300 0.035 0.000 1.195 107 P CA 0.720 63.804 63.100 -0.028 0.000 0.762 107 P CB 1.011 32.707 31.700 -0.007 0.000 0.799 108 S N 1.551 117.274 115.700 0.037 0.000 2.694 108 S HA 0.244 4.713 4.470 -0.003 0.000 0.278 108 S C 1.381 176.025 174.600 0.073 0.000 1.152 108 S CA -0.370 57.858 58.200 0.046 0.000 1.010 108 S CB 0.495 63.712 63.200 0.029 0.000 1.104 108 S HN 0.314 nan 8.310 nan 0.000 0.547 109 S N 0.435 116.169 115.700 0.056 0.000 2.428 109 S HA -0.038 4.430 4.470 -0.003 0.000 0.230 109 S C 1.848 176.484 174.600 0.059 0.000 1.014 109 S CA 1.349 59.583 58.200 0.057 0.000 0.957 109 S CB -0.816 62.407 63.200 0.038 0.000 0.784 109 S HN 0.822 nan 8.310 nan 0.000 0.499 110 T N 2.757 117.341 114.554 0.051 0.000 2.674 110 T HA -0.139 4.209 4.350 -0.003 0.000 0.265 110 T C 1.566 176.308 174.700 0.070 0.000 1.039 110 T CA 1.726 63.853 62.100 0.046 0.000 1.150 110 T CB -0.639 68.248 68.868 0.032 0.000 0.864 110 T HN 0.721 nan 8.240 nan 0.000 0.427 111 D N 0.926 121.384 120.400 0.097 0.000 2.312 111 D HA -0.049 4.589 4.640 -0.003 0.000 0.211 111 D C 1.780 178.243 176.300 0.272 0.000 0.964 111 D CA 0.575 54.669 54.000 0.157 0.000 0.877 111 D CB -0.333 40.540 40.800 0.122 0.000 0.924 111 D HN 0.423 nan 8.370 nan 0.000 0.515 112 E N 0.117 120.450 120.200 0.222 0.000 2.216 112 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 112 E C 1.825 178.464 176.600 0.066 0.000 0.988 112 E CA 0.495 56.999 56.400 0.173 0.000 0.834 112 E CB 0.133 29.922 29.700 0.148 0.000 0.772 112 E HN 0.199 nan 8.360 nan 0.000 0.479 113 K N 0.788 121.225 120.400 0.061 0.000 2.098 113 K HA -0.103 4.215 4.320 -0.003 0.000 0.203 113 K C 2.051 178.660 176.600 0.015 0.000 1.051 113 K CA 1.258 57.562 56.287 0.028 0.000 0.957 113 K CB 0.094 32.608 32.500 0.024 0.000 0.738 113 K HN -0.011 nan 8.250 nan 0.000 0.447 114 K N 0.001 120.420 120.400 0.031 0.000 2.288 114 K HA -0.078 4.241 4.320 -0.003 0.000 0.201 114 K C 1.804 178.399 176.600 -0.008 0.000 1.048 114 K CA 0.907 57.199 56.287 0.009 0.000 0.956 114 K CB -0.065 32.448 32.500 0.022 0.000 0.746 114 K HN 0.033 nan 8.250 nan 0.000 0.461 115 I N 1.686 122.273 120.570 0.028 0.000 2.617 115 I HA -0.056 4.112 4.170 -0.003 0.000 0.256 115 I C 2.153 178.256 176.117 -0.023 0.000 1.167 115 I CA 0.705 62.014 61.300 0.015 0.000 1.469 115 I CB 0.047 38.032 38.000 -0.026 0.000 1.098 115 I HN 0.101 nan 8.210 nan 0.000 0.436 116 R N 0.170 120.649 120.500 -0.034 0.000 2.062 116 R HA -0.051 4.287 4.340 -0.003 0.000 0.229 116 R C 0.538 176.815 176.300 -0.039 0.000 1.128 116 R CA 1.239 57.323 56.100 -0.027 0.000 0.960 116 R CB -0.317 29.970 30.300 -0.022 0.000 0.855 116 R HN 0.268 nan 8.270 nan 0.000 0.432 117 D N 0.341 120.712 120.400 -0.049 0.000 2.652 117 D HA 0.043 4.682 4.640 -0.003 0.000 0.247 117 D C 0.884 177.112 176.300 -0.121 0.000 1.232 117 D CA 0.566 54.528 54.000 -0.063 0.000 0.863 117 D CB 0.343 41.117 40.800 -0.044 0.000 1.023 117 D HN 0.207 nan 8.370 nan 0.000 0.474 118 L N -1.912 119.199 121.223 -0.187 0.000 2.481 118 L HA 0.026 4.365 4.340 -0.003 0.000 0.253 118 L C 0.299 176.878 176.870 -0.486 0.000 1.071 118 L CA 0.107 54.701 54.840 -0.409 0.000 1.189 118 L CB 0.553 42.246 42.059 -0.610 0.000 2.356 118 L HN -0.085 nan 8.230 nan 0.000 0.545 119 Y N -0.397 119.897 120.300 -0.010 0.000 2.425 119 Y HA 0.615 5.163 4.550 -0.002 0.000 0.261 119 Y C 1.071 176.960 175.900 -0.020 0.000 1.084 119 Y CA 0.209 58.302 58.100 -0.012 0.000 1.248 119 Y CB 0.866 39.318 38.460 -0.012 0.000 1.270 119 Y HN 0.182 nan 8.280 nan 0.000 0.524 120 G N 0.486 109.339 108.800 0.089 0.000 2.428 120 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.202 120 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.202 120 G C -0.256 174.655 174.900 0.018 0.000 1.247 120 G CA -0.034 45.091 45.100 0.041 0.000 1.020 120 G HN 0.026 nan 8.290 nan 0.000 0.529 121 D N 0.406 120.810 120.400 0.007 0.000 2.317 121 D HA 0.347 4.986 4.640 -0.003 0.000 0.211 121 D C 1.060 177.349 176.300 -0.018 0.000 0.966 121 D CA 1.661 55.656 54.000 -0.010 0.000 0.876 121 D CB 0.317 41.112 40.800 -0.007 0.000 0.927 121 D HN 0.409 nan 8.370 nan 0.000 0.519 122 S N -0.656 115.040 115.700 -0.007 0.000 2.549 122 S HA 0.610 5.079 4.470 -0.003 0.000 0.280 122 S C -0.774 173.820 174.600 -0.011 0.000 1.109 122 S CA -0.765 57.425 58.200 -0.016 0.000 0.905 122 S CB 1.868 65.060 63.200 -0.013 0.000 1.081 122 S HN -0.046 nan 8.310 nan 0.000 0.477 123 L N 2.186 123.392 121.223 -0.028 0.000 2.342 123 L HA 0.603 4.941 4.340 -0.003 0.000 0.271 123 L C 0.666 177.519 176.870 -0.028 0.000 1.008 123 L CA -0.911 53.908 54.840 -0.036 0.000 0.818 123 L CB 2.053 44.098 42.059 -0.023 0.000 1.296 123 L HN 0.722 nan 8.230 nan 0.000 0.427 124 T N -2.718 111.806 114.554 -0.050 0.000 2.816 124 T HA 0.079 4.427 4.350 -0.003 0.000 0.282 124 T C 0.912 175.652 174.700 0.068 0.000 0.993 124 T CA -0.192 61.910 62.100 0.003 0.000 0.994 124 T CB 0.775 69.629 68.868 -0.023 0.000 1.025 124 T HN 0.540 nan 8.240 nan 0.000 0.529 125 Y N 1.344 121.657 120.300 0.022 0.000 2.165 125 Y HA -0.137 4.412 4.550 -0.002 0.000 0.286 125 Y C 2.290 178.254 175.900 0.107 0.000 1.155 125 Y CA 2.081 60.243 58.100 0.103 0.000 1.164 125 Y CB -0.460 38.045 38.460 0.074 0.000 0.978 125 Y HN 0.804 nan 8.280 nan 0.000 0.513 126 E N 0.136 120.352 120.200 0.027 0.000 2.077 126 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 126 E C 2.149 178.654 176.600 -0.158 0.000 0.989 126 E CA 1.784 58.135 56.400 -0.082 0.000 0.800 126 E CB -0.303 29.389 29.700 -0.014 0.000 0.746 126 E HN 0.621 nan 8.360 nan 0.000 0.452 127 Q N -0.839 118.849 119.800 -0.187 0.000 2.172 127 Q HA -0.148 4.191 4.340 -0.003 0.000 0.200 127 Q C 1.777 177.751 176.000 -0.043 0.000 0.964 127 Q CA 1.069 56.709 55.803 -0.272 0.000 0.855 127 Q CB -0.174 28.237 28.738 -0.546 0.000 0.918 127 Q HN 0.370 nan 8.270 nan 0.000 0.444 128 Y N 1.132 121.345 120.300 -0.146 0.000 2.181 128 Y HA -0.183 4.366 4.550 -0.003 0.000 0.288 128 Y C 1.608 177.456 175.900 -0.087 0.000 1.146 128 Y CA 1.212 59.270 58.100 -0.070 0.000 1.164 128 Y CB -0.220 38.177 38.460 -0.106 0.000 0.982 128 Y HN 0.010 nan 8.280 nan 0.000 0.515 129 L N -0.084 120.892 121.223 -0.412 0.000 2.046 129 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 129 L C 2.539 179.264 176.870 -0.242 0.000 1.077 129 L CA 1.518 56.087 54.840 -0.452 0.000 0.747 129 L CB -0.534 41.286 42.059 -0.399 0.000 0.896 129 L HN 0.182 nan 8.230 nan 0.000 0.432 130 E N -0.589 119.546 120.200 -0.108 0.000 2.106 130 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 130 E C 1.994 178.630 176.600 0.059 0.000 0.984 130 E CA 1.187 57.587 56.400 0.000 0.000 0.806 130 E CB -0.201 29.549 29.700 0.084 0.000 0.750 130 E HN 0.455 nan 8.360 nan 0.000 0.458 131 Y N 1.372 121.639 120.300 -0.055 0.000 2.242 131 Y HA -0.135 4.413 4.550 -0.003 0.000 0.291 131 Y C 2.138 177.983 175.900 -0.093 0.000 1.137 131 Y CA 1.099 59.187 58.100 -0.021 0.000 1.181 131 Y CB -0.343 38.142 38.460 0.042 0.000 0.989 131 Y HN -0.063 nan 8.280 nan 0.000 0.527 132 L N -0.754 120.309 121.223 -0.266 0.000 2.056 132 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 132 L C 1.376 178.063 176.870 -0.306 0.000 1.078 132 L CA 1.030 55.648 54.840 -0.370 0.000 0.749 132 L CB -1.114 40.679 42.059 -0.443 0.000 0.901 132 L HN 0.094 nan 8.230 nan 0.000 0.433 136 V N 1.708 121.484 119.914 -0.230 0.000 2.358 136 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 136 V C 2.349 178.356 176.094 -0.145 0.000 1.047 136 V CA 2.277 64.449 62.300 -0.214 0.000 1.035 136 V CB -0.627 31.022 31.823 -0.289 0.000 0.658 136 V HN 0.582 nan 8.190 nan 0.000 0.452 137 H N 0.068 119.104 119.070 -0.057 0.000 2.353 137 H HA -0.105 4.449 4.556 -0.003 0.000 0.300 137 H C 2.169 177.479 175.328 -0.030 0.000 1.090 137 H CA 1.641 57.667 56.048 -0.036 0.000 1.327 137 H CB -0.287 29.458 29.762 -0.029 0.000 1.383 137 H HN 0.461 nan 8.280 nan 0.000 0.508 138 D N 0.289 120.735 120.400 0.077 0.000 2.224 138 D HA -0.081 4.557 4.640 -0.003 0.000 0.205 138 D C 2.289 178.598 176.300 0.015 0.000 0.965 138 D CA 0.289 54.310 54.000 0.035 0.000 0.852 138 D CB 0.263 41.069 40.800 0.009 0.000 0.947 138 D HN 0.124 nan 8.370 nan 0.000 0.494 139 R N 0.946 121.443 120.500 -0.005 0.000 2.090 139 R HA -0.068 4.270 4.340 -0.003 0.000 0.228 139 R C 1.449 177.755 176.300 0.010 0.000 1.110 139 R CA 0.776 56.871 56.100 -0.008 0.000 0.973 139 R CB -0.402 29.879 30.300 -0.031 0.000 0.869 139 R HN 0.200 nan 8.270 nan 0.000 0.440 140 D N 0.492 120.904 120.400 0.021 0.000 2.144 140 D HA -0.077 4.562 4.640 -0.003 0.000 0.200 140 D C 0.596 176.919 176.300 0.038 0.000 0.978 140 D CA 0.704 54.724 54.000 0.033 0.000 0.833 140 D CB -0.258 40.574 40.800 0.054 0.000 0.961 140 D HN 0.100 nan 8.370 nan 0.000 0.470 144 E N 0.994 121.216 120.200 0.035 0.000 2.110 144 E HA -0.067 4.282 4.350 -0.003 0.000 0.193 144 E C 2.017 178.627 176.600 0.017 0.000 0.988 144 E CA 1.103 57.517 56.400 0.023 0.000 0.804 144 E CB 0.032 29.746 29.700 0.024 0.000 0.745 144 E HN 0.389 nan 8.360 nan 0.000 0.458 145 L N 0.163 121.421 121.223 0.059 0.000 2.044 145 L HA -0.108 4.230 4.340 -0.003 0.000 0.205 145 L C 2.535 179.527 176.870 0.204 0.000 1.075 145 L CA 0.772 55.674 54.840 0.104 0.000 0.747 145 L CB -0.382 41.794 42.059 0.196 0.000 0.903 145 L HN 0.089 nan 8.230 nan 0.000 0.435 146 I N -0.457 120.245 120.570 0.220 0.000 2.226 146 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 146 I C 1.815 178.027 176.117 0.158 0.000 1.100 146 I CA 0.881 62.361 61.300 0.300 0.000 1.374 146 I CB -0.253 37.872 38.000 0.208 0.000 1.057 146 I HN 0.194 nan 8.210 nan 0.000 0.413 150 S N -0.751 114.699 115.700 -0.417 0.000 2.474 150 S HA -0.133 4.336 4.470 -0.003 0.000 0.235 150 S C 1.337 175.796 174.600 -0.234 0.000 0.997 150 S CA 1.587 59.603 58.200 -0.306 0.000 0.949 150 S CB -0.944 62.190 63.200 -0.109 0.000 0.766 150 S HN 0.619 nan 8.310 nan 0.000 0.517 151 H N -0.320 118.584 119.070 -0.277 0.000 2.491 151 H HA 0.107 4.662 4.556 -0.003 0.000 0.290 151 H C 0.511 175.471 175.328 -0.613 0.000 1.050 151 H CA 1.327 57.079 56.048 -0.492 0.000 1.309 151 H CB -0.142 29.186 29.762 -0.724 0.000 1.392 151 H HN 0.527 nan 8.280 nan 0.000 0.554 152 F N -0.196 119.745 119.950 -0.016 0.000 2.653 152 F HA 0.082 4.608 4.527 -0.003 0.000 0.304 152 F C 0.800 176.586 175.800 -0.023 0.000 1.092 152 F CA -0.320 57.666 58.000 -0.023 0.000 1.279 152 F CB 0.549 39.531 39.000 -0.031 0.000 1.044 152 F HN -0.013 nan 8.300 nan 0.000 0.564 153 D N 1.735 122.178 120.400 0.073 0.000 2.551 153 D HA -0.035 4.603 4.640 -0.003 0.000 0.223 153 D C 1.200 177.552 176.300 0.088 0.000 1.144 153 D CA 0.140 54.195 54.000 0.092 0.000 1.025 153 D CB -0.132 40.729 40.800 0.102 0.000 1.085 153 D HN 0.291 nan 8.370 nan 0.000 0.506 154 N N 2.374 121.129 118.700 0.091 0.000 2.354 154 N HA -0.164 4.575 4.740 -0.003 0.000 0.179 154 N C 0.411 175.963 175.510 0.071 0.000 1.021 154 N CA 0.224 53.315 53.050 0.070 0.000 0.887 154 N CB -0.336 38.191 38.487 0.066 0.000 0.974 154 N HN 0.241 nan 8.380 nan 0.000 0.437 155 N N 0.982 119.736 118.700 0.090 0.000 3.115 155 N HA 0.006 4.744 4.740 -0.003 0.000 0.305 155 N C 0.243 175.810 175.510 0.096 0.000 1.305 155 N CA 0.454 53.556 53.050 0.088 0.000 1.154 155 N CB 0.303 38.850 38.487 0.100 0.000 1.454 155 N HN 0.276 nan 8.380 nan 0.000 0.551 156 S N -0.481 115.266 115.700 0.079 0.000 4.141 156 S HA -0.274 4.195 4.470 -0.003 0.000 0.443 156 S C -0.012 174.648 174.600 0.100 0.000 1.849 156 S CA 1.711 59.956 58.200 0.076 0.000 4.221 156 S CB -1.554 61.685 63.200 0.064 0.000 0.370 156 S HN 0.842 nan 8.310 nan 0.000 0.455 157 S N -0.910 114.867 115.700 0.129 0.000 2.543 157 S HA 0.560 5.028 4.470 -0.003 0.000 0.274 157 S C 0.277 174.996 174.600 0.198 0.000 1.149 157 S CA 0.905 59.198 58.200 0.155 0.000 0.866 157 S CB 0.844 64.108 63.200 0.107 0.000 1.111 157 S HN 2.312 nan 8.310 nan 0.000 0.457 158 G N 2.550 111.467 108.800 0.196 0.000 2.784 158 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.204 158 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.204 158 G C -0.404 174.451 174.900 -0.076 0.000 1.300 158 G CA 0.099 45.234 45.100 0.058 0.000 0.863 158 G HN 0.769 nan 8.290 nan 0.000 0.541 159 F N 0.681 120.715 119.950 0.140 0.000 2.618 159 F HA 0.898 5.424 4.527 -0.003 0.000 0.332 159 F C 0.330 176.263 175.800 0.223 0.000 1.061 159 F CA -0.907 57.185 58.000 0.153 0.000 0.974 159 F CB 1.941 40.982 39.000 0.067 0.000 1.310 159 F HN 0.196 nan 8.300 nan 0.000 0.491 160 L N 0.608 122.039 121.223 0.346 0.000 2.409 160 L HA 0.443 4.782 4.340 -0.003 0.000 0.262 160 L C -0.250 176.692 176.870 0.120 0.000 0.992 160 L CA -0.797 54.151 54.840 0.179 0.000 0.817 160 L CB 2.412 44.511 42.059 0.067 0.000 1.350 160 L HN 0.546 nan 8.230 nan 0.000 0.411 161 T N 0.082 114.681 114.554 0.074 0.000 2.868 161 T HA 0.138 4.486 4.350 -0.003 0.000 0.292 161 T C 1.125 175.823 174.700 -0.004 0.000 1.028 161 T CA -0.160 61.966 62.100 0.042 0.000 1.059 161 T CB 0.792 69.679 68.868 0.031 0.000 0.991 161 T HN 0.607 nan 8.240 nan 0.000 0.531 162 K N 2.200 122.598 120.400 -0.004 0.000 2.152 162 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 162 K C 1.913 178.491 176.600 -0.036 0.000 1.048 162 K CA 1.458 57.727 56.287 -0.029 0.000 0.933 162 K CB -0.098 32.400 32.500 -0.004 0.000 0.721 162 K HN 0.541 nan 8.250 nan 0.000 0.447 163 N N 1.344 120.031 118.700 -0.021 0.000 2.080 163 N HA -0.121 4.617 4.740 -0.003 0.000 0.189 163 N C 0.944 176.430 175.510 -0.041 0.000 1.036 163 N CA 0.979 54.016 53.050 -0.022 0.000 0.846 163 N CB -0.356 38.126 38.487 -0.009 0.000 1.015 163 N HN 0.297 nan 8.380 nan 0.000 0.423 167 N N 1.669 120.329 118.700 -0.066 0.000 2.120 167 N HA 0.019 4.757 4.740 -0.003 0.000 0.188 167 N C 1.622 177.074 175.510 -0.097 0.000 1.024 167 N CA 2.097 55.101 53.050 -0.076 0.000 0.852 167 N CB -0.049 38.377 38.487 -0.101 0.000 1.003 167 N HN 0.379 nan 8.380 nan 0.000 0.424 168 I N -0.024 120.451 120.570 -0.158 0.000 2.252 168 I HA -0.216 3.953 4.170 -0.003 0.000 0.245 168 I C 1.701 177.812 176.117 -0.010 0.000 1.102 168 I CA 0.884 62.084 61.300 -0.167 0.000 1.385 168 I CB -0.216 37.640 38.000 -0.241 0.000 1.064 168 I HN 0.171 nan 8.210 nan 0.000 0.414 169 L N -0.224 121.009 121.223 0.016 0.000 2.395 169 L HA -0.053 4.285 4.340 -0.003 0.000 0.218 169 L C 1.847 178.749 176.870 0.053 0.000 1.130 169 L CA 0.924 55.800 54.840 0.061 0.000 0.826 169 L CB -0.491 41.607 42.059 0.065 0.000 0.941 169 L HN 0.233 nan 8.230 nan 0.000 0.451 170 T N -3.015 111.560 114.554 0.035 0.000 3.001 170 T HA 0.025 4.373 4.350 -0.003 0.000 0.251 170 T C 1.729 176.457 174.700 0.046 0.000 1.040 170 T CA 0.381 62.500 62.100 0.032 0.000 0.985 170 T CB 0.478 69.356 68.868 0.016 0.000 1.011 170 T HN 0.124 nan 8.240 nan 0.000 0.509 171 T N 0.613 115.211 114.554 0.074 0.000 3.044 171 T HA 0.132 4.480 4.350 -0.003 0.000 0.255 171 T C 0.012 174.848 174.700 0.228 0.000 1.073 171 T CA 0.114 62.285 62.100 0.119 0.000 1.125 171 T CB 0.516 69.442 68.868 0.098 0.000 0.908 171 T HN 0.401 nan 8.240 nan 0.000 0.480 172 W N 0.452 121.736 121.300 -0.026 0.000 3.031 172 W HA 0.411 5.069 4.660 -0.003 0.000 0.337 172 W C 0.543 177.055 176.519 -0.013 0.000 1.187 172 W CA -0.214 57.120 57.345 -0.019 0.000 1.166 172 W CB 1.585 31.032 29.460 -0.022 0.000 1.437 172 W HN 0.481 nan 8.180 nan 0.000 0.551 173 G N 2.842 111.266 108.800 -0.626 0.000 2.552 173 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.265 173 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.265 173 G C -0.380 174.394 174.900 -0.211 0.000 1.234 173 G CA 0.226 45.102 45.100 -0.372 0.000 0.944 173 G HN 0.503 nan 8.290 nan 0.000 0.568 174 D N 2.397 122.733 120.400 -0.106 0.000 2.545 174 D HA 0.464 5.102 4.640 -0.003 0.000 0.227 174 D C 1.061 177.343 176.300 -0.032 0.000 1.150 174 D CA 0.922 54.882 54.000 -0.067 0.000 1.046 174 D CB -0.065 40.711 40.800 -0.040 0.000 1.098 174 D HN 0.933 nan 8.370 nan 0.000 0.502 175 A N 2.542 125.339 122.820 -0.039 0.000 2.566 175 A HA 0.081 4.399 4.320 -0.003 0.000 0.245 175 A C 0.697 178.285 177.584 0.006 0.000 1.056 175 A CA -0.026 52.009 52.037 -0.004 0.000 0.757 175 A CB 0.082 19.078 19.000 -0.007 0.000 0.979 175 A HN 0.541 nan 8.150 nan 0.000 0.508 176 L N 2.538 123.774 121.223 0.023 0.000 2.452 176 L HA 0.289 4.628 4.340 -0.003 0.000 0.267 176 L C 1.394 178.275 176.870 0.018 0.000 1.188 176 L CA -0.445 54.410 54.840 0.024 0.000 0.821 176 L CB 0.420 42.502 42.059 0.039 0.000 1.102 176 L HN 0.882 nan 8.230 nan 0.000 0.470 177 T N -2.628 111.935 114.554 0.016 0.000 2.766 177 T HA 0.039 4.387 4.350 -0.003 0.000 0.295 177 T C 0.984 175.694 174.700 0.015 0.000 1.024 177 T CA -0.713 61.394 62.100 0.013 0.000 1.018 177 T CB 1.152 70.026 68.868 0.010 0.000 1.002 177 T HN 0.573 nan 8.240 nan 0.000 0.532 178 E N 0.044 120.251 120.200 0.012 0.000 2.097 178 E HA -0.212 4.137 4.350 -0.003 0.000 0.196 178 E C 2.043 178.652 176.600 0.015 0.000 1.000 178 E CA 1.579 57.986 56.400 0.012 0.000 0.804 178 E CB -0.173 29.533 29.700 0.009 0.000 0.740 178 E HN 0.766 nan 8.360 nan 0.000 0.454 179 Q N 0.757 120.567 119.800 0.016 0.000 2.083 179 Q HA -0.091 4.248 4.340 -0.003 0.000 0.198 179 Q C 1.861 177.876 176.000 0.025 0.000 0.969 179 Q CA 1.586 57.400 55.803 0.019 0.000 0.838 179 Q CB -0.058 28.690 28.738 0.016 0.000 0.900 179 Q HN 0.270 nan 8.270 nan 0.000 0.436 180 E N -0.475 119.740 120.200 0.025 0.000 2.118 180 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 180 E C 1.797 178.422 176.600 0.041 0.000 0.992 180 E CA 0.985 57.405 56.400 0.033 0.000 0.804 180 E CB -0.185 29.534 29.700 0.030 0.000 0.741 180 E HN 0.479 nan 8.360 nan 0.000 0.458 181 A N 1.636 124.477 122.820 0.035 0.000 1.898 181 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 181 A C 1.858 179.461 177.584 0.032 0.000 1.181 181 A CA 1.309 53.367 52.037 0.034 0.000 0.620 181 A CB -0.353 18.659 19.000 0.020 0.000 0.819 181 A HN 0.142 nan 8.150 nan 0.000 0.442 182 N N 0.715 119.432 118.700 0.028 0.000 2.058 182 N HA -0.135 4.603 4.740 -0.003 0.000 0.191 182 N C 1.215 176.752 175.510 0.045 0.000 1.037 182 N CA 1.605 54.673 53.050 0.030 0.000 0.848 182 N CB -0.621 37.880 38.487 0.024 0.000 1.021 182 N HN 0.408 nan 8.380 nan 0.000 0.422 183 D N 1.145 121.573 120.400 0.046 0.000 2.116 183 D HA -0.137 4.501 4.640 -0.003 0.000 0.193 183 D C 1.808 178.154 176.300 0.077 0.000 0.998 183 D CA 1.460 55.492 54.000 0.054 0.000 0.836 183 D CB -0.388 40.440 40.800 0.046 0.000 0.951 183 D HN 0.272 nan 8.370 nan 0.000 0.449 184 A N 0.452 123.324 122.820 0.087 0.000 1.898 184 A HA -0.086 4.233 4.320 -0.003 0.000 0.216 184 A C 2.441 180.126 177.584 0.168 0.000 1.181 184 A CA 0.871 52.984 52.037 0.126 0.000 0.620 184 A CB -0.667 18.410 19.000 0.128 0.000 0.819 184 A HN 0.212 nan 8.150 nan 0.000 0.442 185 L N -0.417 120.877 121.223 0.119 0.000 2.156 185 L HA -0.120 4.219 4.340 -0.003 0.000 0.208 185 L C 2.053 179.015 176.870 0.152 0.000 1.095 185 L CA 0.831 55.741 54.840 0.116 0.000 0.770 185 L CB -0.608 41.465 42.059 0.024 0.000 0.914 185 L HN 0.333 nan 8.230 nan 0.000 0.439 186 N N 0.637 119.403 118.700 0.109 0.000 2.244 186 N HA -0.101 4.638 4.740 -0.003 0.000 0.183 186 N C 1.825 177.398 175.510 0.105 0.000 1.016 186 N CA 1.388 54.493 53.050 0.092 0.000 0.866 186 N CB -0.122 38.402 38.487 0.061 0.000 0.980 186 N HN 0.272 nan 8.380 nan 0.000 0.430 187 A N -0.391 122.507 122.820 0.130 0.000 2.119 187 A HA -0.002 4.317 4.320 -0.003 0.000 0.216 187 A C 1.897 179.585 177.584 0.174 0.000 1.152 187 A CA 0.355 52.468 52.037 0.127 0.000 0.708 187 A CB -0.466 18.607 19.000 0.122 0.000 0.805 187 A HN 0.216 nan 8.150 nan 0.000 0.460 188 F N -0.319 119.677 119.950 0.078 0.000 2.059 188 F HA 0.203 4.728 4.527 -0.003 0.000 0.289 188 F C 1.461 177.304 175.800 0.072 0.000 1.128 188 F CA 1.547 59.606 58.000 0.098 0.000 1.181 188 F CB 0.094 39.196 39.000 0.170 0.000 1.012 188 F HN 0.205 nan 8.300 nan 0.000 0.473 189 S N -2.063 113.684 115.700 0.078 0.000 4.107 189 S HA 0.119 4.588 4.470 -0.003 0.000 0.275 189 S C -0.772 173.863 174.600 0.058 0.000 1.010 189 S CA -0.145 58.037 58.200 -0.030 0.000 1.267 189 S CB -0.139 62.950 63.200 -0.185 0.000 1.820 189 S HN 0.187 nan 8.310 nan 0.000 0.449 190 S N 1.272 117.007 115.700 0.059 0.000 2.554 190 S HA -0.005 4.464 4.470 -0.003 0.000 0.290 190 S C 1.139 175.771 174.600 0.053 0.000 1.309 190 S CA 0.607 58.837 58.200 0.049 0.000 1.047 190 S CB 0.096 63.327 63.200 0.052 0.000 0.828 190 S HN 0.526 nan 8.310 nan 0.000 0.509 191 E N 1.974 122.191 120.200 0.029 0.000 2.187 191 E HA -0.199 4.149 4.350 -0.003 0.000 0.199 191 E C 0.506 177.122 176.600 0.027 0.000 1.004 191 E CA 1.501 57.915 56.400 0.024 0.000 0.813 191 E CB 0.068 29.774 29.700 0.010 0.000 0.736 191 E HN 0.583 nan 8.360 nan 0.000 0.468 192 D N -1.573 118.843 120.400 0.026 0.000 2.497 192 D HA 0.145 4.783 4.640 -0.003 0.000 0.256 192 D C -0.461 175.864 176.300 0.043 0.000 1.273 192 D CA 0.005 54.020 54.000 0.025 0.000 0.812 192 D CB 0.776 41.581 40.800 0.008 0.000 1.190 192 D HN -0.125 nan 8.370 nan 0.000 0.524 193 R N 0.815 121.357 120.500 0.070 0.000 2.502 193 R HA 0.585 4.923 4.340 -0.003 0.000 0.300 193 R C -1.206 175.274 176.300 0.300 0.000 0.984 193 R CA -0.351 55.831 56.100 0.138 0.000 0.882 193 R CB 1.583 31.870 30.300 -0.021 0.000 1.180 193 R HN -0.144 nan 8.270 nan 0.000 0.444 194 I N 2.770 123.551 120.570 0.352 0.000 2.436 194 I HA 0.235 4.404 4.170 -0.003 0.000 0.289 194 I C -0.172 176.008 176.117 0.105 0.000 1.010 194 I CA -0.714 60.749 61.300 0.272 0.000 1.098 194 I CB 1.982 39.995 38.000 0.023 0.000 1.266 194 I HN 0.543 nan 8.210 nan 0.000 0.434 195 N N 5.341 123.973 118.700 -0.113 0.000 2.399 195 N HA 0.001 4.739 4.740 -0.003 0.000 0.259 195 N C 0.758 176.084 175.510 -0.307 0.000 1.160 195 N CA -0.186 52.474 53.050 -0.651 0.000 0.946 195 N CB 0.550 38.676 38.487 -0.601 0.000 1.156 195 N HN 0.647 nan 8.380 nan 0.000 0.489 196 Y N 3.779 123.868 120.300 -0.350 0.000 2.439 196 Y HA 0.117 4.666 4.550 -0.003 0.000 0.292 196 Y C 1.538 177.343 175.900 -0.158 0.000 1.130 196 Y CA 0.470 58.354 58.100 -0.360 0.000 1.254 196 Y CB -0.062 38.107 38.460 -0.485 0.000 1.000 196 Y HN 0.346 nan 8.280 nan 0.000 0.554 197 K N 0.264 120.395 120.400 -0.447 0.000 2.103 197 K HA -0.076 4.243 4.320 -0.003 0.000 0.204 197 K C 1.835 178.394 176.600 -0.068 0.000 1.052 197 K CA 1.342 57.495 56.287 -0.223 0.000 0.945 197 K CB -0.275 32.026 32.500 -0.332 0.000 0.722 197 K HN 0.326 nan 8.250 nan 0.000 0.443 198 L N 0.458 121.652 121.223 -0.048 0.000 2.179 198 L HA -0.033 4.305 4.340 -0.003 0.000 0.208 198 L C 1.994 178.970 176.870 0.176 0.000 1.096 198 L CA 1.083 55.973 54.840 0.083 0.000 0.779 198 L CB -0.339 41.799 42.059 0.132 0.000 0.922 198 L HN 0.015 nan 8.230 nan 0.000 0.443 199 F N -0.488 119.418 119.950 -0.073 0.000 2.102 199 F HA -0.271 4.254 4.527 -0.003 0.000 0.298 199 F C 2.441 178.137 175.800 -0.172 0.000 1.105 199 F CA 1.928 59.719 58.000 -0.347 0.000 1.239 199 F CB -0.628 37.983 39.000 -0.648 0.000 0.991 199 F HN 0.144 nan 8.300 nan 0.000 0.474 200 C N 0.291 119.591 119.300 -0.001 0.000 2.440 200 C HA -0.151 4.307 4.460 -0.003 0.000 0.278 200 C C 2.739 177.708 174.990 -0.035 0.000 1.295 200 C CA 1.128 60.153 59.018 0.012 0.000 1.738 200 C CB -1.190 26.653 27.740 0.171 0.000 1.987 200 C HN 0.580 nan 8.230 nan 0.000 0.492 201 E N 1.205 121.398 120.200 -0.010 0.000 2.058 201 E HA -0.296 4.053 4.350 -0.003 0.000 0.194 201 E C 1.617 178.201 176.600 -0.026 0.000 0.997 201 E CA 2.050 58.447 56.400 -0.005 0.000 0.801 201 E CB -0.247 29.461 29.700 0.013 0.000 0.746 201 E HN 0.674 nan 8.360 nan 0.000 0.450 202 D N -0.203 120.169 120.400 -0.046 0.000 2.103 202 D HA -0.139 4.500 4.640 -0.003 0.000 0.199 202 D C 2.039 178.266 176.300 -0.123 0.000 0.978 202 D CA 0.939 54.909 54.000 -0.050 0.000 0.829 202 D CB -0.034 40.779 40.800 0.023 0.000 0.981 202 D HN 0.130 nan 8.370 nan 0.000 0.464 203 I N 0.841 121.259 120.570 -0.253 0.000 2.208 203 I HA -0.149 4.020 4.170 -0.003 0.000 0.245 203 I C 1.407 177.460 176.117 -0.106 0.000 1.097 203 I CA 0.701 61.856 61.300 -0.243 0.000 1.363 203 I CB -0.896 36.887 38.000 -0.362 0.000 1.051 203 I HN 0.228 nan 8.210 nan 0.000 0.413 204 L N 0.000 121.182 121.223 -0.069 0.000 2.949 204 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 204 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 204 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502