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 3b4s_1_F DATA FIRST_RESID 64 DATA SEQUENCE GRIFKXFIEH LEFEKGLDAF SQSWIKALED SEFLAILRLL FHHIVTSESA DATA SEQUENCE HEFAANGIDR LYKXVESQFG SGGDKELEWL IGRSLIQXSK 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G C 0.000 174.978 174.900 0.129 0.000 0.946 64 G CA 0.000 45.140 45.100 0.067 0.000 0.502 65 R N 0.973 121.532 120.500 0.098 0.000 2.062 65 R HA 0.370 4.710 4.340 -0.000 0.000 0.226 65 R C 2.323 178.692 176.300 0.114 0.000 1.125 65 R CA 1.484 57.638 56.100 0.091 0.000 0.966 65 R CB -0.734 29.599 30.300 0.055 0.000 0.861 65 R HN 0.398 nan 8.270 nan 0.000 0.433 66 I N 0.157 120.794 120.570 0.111 0.000 2.099 66 I HA -0.275 3.895 4.170 -0.000 0.000 0.239 66 I C 1.996 178.218 176.117 0.176 0.000 1.066 66 I CA 1.626 62.990 61.300 0.106 0.000 1.324 66 I CB -0.366 37.668 38.000 0.057 0.000 1.037 66 I HN 0.163 nan 8.210 nan 0.000 0.401 67 F N 1.923 121.918 119.950 0.076 0.000 2.120 67 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 67 F C 1.835 177.751 175.800 0.194 0.000 1.095 67 F CA 1.476 59.567 58.000 0.152 0.000 1.249 67 F CB -0.201 38.861 39.000 0.103 0.000 0.995 67 F HN -0.108 nan 8.300 nan 0.000 0.480 71 I N 2.980 123.406 120.570 -0.240 0.000 2.229 71 I HA -0.264 3.906 4.170 -0.000 0.000 0.250 71 I C 2.046 178.179 176.117 0.027 0.000 1.096 71 I CA 1.784 63.028 61.300 -0.092 0.000 1.358 71 I CB -1.502 36.482 38.000 -0.027 0.000 1.047 71 I HN 0.380 nan 8.210 nan 0.000 0.422 72 E N 0.047 120.260 120.200 0.022 0.000 2.233 72 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 72 E C 2.067 178.600 176.600 -0.111 0.000 1.004 72 E CA 1.218 57.597 56.400 -0.034 0.000 0.819 72 E CB -0.486 29.165 29.700 -0.083 0.000 0.738 72 E HN 0.668 nan 8.360 nan 0.000 0.478 73 H N -0.378 118.603 119.070 -0.149 0.000 2.470 73 H HA 0.117 4.673 4.556 -0.000 0.000 0.289 73 H C 0.913 176.068 175.328 -0.288 0.000 1.033 73 H CA 0.350 56.233 56.048 -0.274 0.000 1.331 73 H CB 0.398 29.868 29.762 -0.488 0.000 1.414 73 H HN 0.046 nan 8.280 nan 0.000 0.545 74 L N 1.551 122.724 121.223 -0.083 0.000 2.343 74 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 74 L C 0.273 177.149 176.870 0.010 0.000 1.056 74 L CA -0.640 54.121 54.840 -0.131 0.000 0.804 74 L CB 1.522 43.494 42.059 -0.144 0.000 1.203 74 L HN -0.012 nan 8.230 nan 0.000 0.440 75 E N 0.862 121.043 120.200 -0.032 0.000 2.081 75 E HA 0.255 4.605 4.350 -0.000 0.000 0.276 75 E C -0.474 176.180 176.600 0.089 0.000 0.950 75 E CA -0.039 56.402 56.400 0.068 0.000 0.776 75 E CB 0.739 30.459 29.700 0.033 0.000 1.094 75 E HN 0.359 nan 8.360 nan 0.000 0.402 76 F N 2.197 122.246 119.950 0.166 0.000 2.678 76 F HA 0.148 4.675 4.527 -0.000 0.000 0.291 76 F C 1.649 177.471 175.800 0.038 0.000 1.123 76 F CA -0.093 57.957 58.000 0.085 0.000 1.395 76 F CB 0.527 39.549 39.000 0.036 0.000 1.121 76 F HN 0.453 nan 8.300 nan 0.000 0.592 77 E N 0.885 121.204 120.200 0.198 0.000 2.150 77 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 77 E C 0.939 177.587 176.600 0.079 0.000 0.985 77 E CA 1.059 57.530 56.400 0.117 0.000 0.814 77 E CB -0.317 29.437 29.700 0.090 0.000 0.752 77 E HN 0.392 nan 8.360 nan 0.000 0.466 78 K N 0.473 120.918 120.400 0.074 0.000 2.699 78 K HA 0.384 4.704 4.320 -0.000 0.000 0.210 78 K C 0.309 176.939 176.600 0.049 0.000 1.076 78 K CA 0.243 56.561 56.287 0.052 0.000 1.109 78 K CB 0.955 33.480 32.500 0.042 0.000 0.862 78 K HN 0.102 nan 8.250 nan 0.000 0.470 79 G N 1.313 110.142 108.800 0.048 0.000 2.785 79 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.685 79 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.685 79 G C 0.421 175.352 174.900 0.052 0.000 1.480 79 G CA -0.875 44.245 45.100 0.035 0.000 0.915 79 G HN 0.069 nan 8.290 nan 0.000 0.576 80 L N 0.980 122.227 121.223 0.040 0.000 2.026 80 L HA -0.206 4.134 4.340 -0.000 0.000 0.231 80 L C 2.749 179.687 176.870 0.113 0.000 1.095 80 L CA 3.123 58.007 54.840 0.074 0.000 0.810 80 L CB -0.999 41.086 42.059 0.042 0.000 0.909 80 L HN 0.791 nan 8.230 nan 0.000 0.444 81 D N -0.944 119.493 120.400 0.062 0.000 2.103 81 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 81 D C 2.111 178.435 176.300 0.041 0.000 0.997 81 D CA 1.801 55.826 54.000 0.042 0.000 0.833 81 D CB -0.306 40.507 40.800 0.023 0.000 0.961 81 D HN 0.434 nan 8.370 nan 0.000 0.447 82 A N 0.076 122.923 122.820 0.046 0.000 2.024 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 82 A C 2.084 179.693 177.584 0.042 0.000 1.164 82 A CA 1.132 53.189 52.037 0.033 0.000 0.643 82 A CB -0.881 18.141 19.000 0.036 0.000 0.806 82 A HN 0.270 nan 8.150 nan 0.000 0.451 83 F N 1.198 121.097 119.950 -0.084 0.000 2.084 83 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 83 F C 2.564 178.327 175.800 -0.062 0.000 1.111 83 F CA 1.762 59.680 58.000 -0.136 0.000 1.224 83 F CB -0.645 38.236 39.000 -0.197 0.000 0.991 83 F HN 0.203 nan 8.300 nan 0.000 0.471 84 S N 0.552 116.179 115.700 -0.122 0.000 2.380 84 S HA -0.328 4.142 4.470 -0.000 0.000 0.229 84 S C 1.863 176.386 174.600 -0.128 0.000 1.050 84 S CA 1.683 59.784 58.200 -0.165 0.000 1.100 84 S CB -0.643 62.523 63.200 -0.056 0.000 0.984 84 S HN 0.445 nan 8.310 nan 0.000 0.434 85 Q N 1.144 120.896 119.800 -0.080 0.000 2.096 85 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 85 Q C 2.699 178.639 176.000 -0.100 0.000 0.993 85 Q CA 1.970 57.733 55.803 -0.066 0.000 0.862 85 Q CB -1.203 27.509 28.738 -0.044 0.000 0.915 85 Q HN 0.769 nan 8.270 nan 0.000 0.416 86 S N -0.496 115.114 115.700 -0.149 0.000 2.368 86 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 86 S C 1.694 176.144 174.600 -0.250 0.000 1.030 86 S CA 0.954 59.037 58.200 -0.196 0.000 0.999 86 S CB -0.689 62.386 63.200 -0.208 0.000 0.844 86 S HN 0.552 nan 8.310 nan 0.000 0.459 87 W N 2.311 123.317 121.300 -0.489 0.000 2.380 87 W HA -0.021 4.639 4.660 -0.000 0.000 0.317 87 W C 2.012 178.352 176.519 -0.299 0.000 1.196 87 W CA 1.073 58.147 57.345 -0.451 0.000 1.307 87 W CB -0.813 28.366 29.460 -0.469 0.000 1.157 87 W HN 0.326 nan 8.180 nan 0.000 0.483 88 I N 1.203 121.869 120.570 0.160 0.000 2.113 88 I HA -0.434 3.736 4.170 -0.000 0.000 0.242 88 I C 2.583 178.688 176.117 -0.019 0.000 1.064 88 I CA 2.472 63.829 61.300 0.095 0.000 1.320 88 I CB -0.832 37.190 38.000 0.035 0.000 1.028 88 I HN -0.090 nan 8.210 nan 0.000 0.406 89 K N 1.290 121.641 120.400 -0.082 0.000 2.113 89 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 89 K C 2.063 178.545 176.600 -0.196 0.000 1.047 89 K CA 1.810 58.029 56.287 -0.114 0.000 0.928 89 K CB -0.208 32.222 32.500 -0.117 0.000 0.716 89 K HN 0.349 nan 8.250 nan 0.000 0.446 90 A N 0.969 123.557 122.820 -0.387 0.000 1.969 90 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 90 A C 1.995 179.241 177.584 -0.562 0.000 1.169 90 A CA 0.970 52.528 52.037 -0.799 0.000 0.635 90 A CB -0.447 17.466 19.000 -1.811 0.000 0.810 90 A HN 0.369 nan 8.150 nan 0.000 0.445 91 L N -0.457 120.638 121.223 -0.213 0.000 2.633 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.235 91 L C 2.087 178.993 176.870 0.060 0.000 1.163 91 L CA 0.772 55.666 54.840 0.090 0.000 0.859 91 L CB -0.354 41.825 42.059 0.201 0.000 0.973 91 L HN 0.552 nan 8.230 nan 0.000 0.451 92 E N -0.484 119.707 120.200 -0.015 0.000 2.140 92 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 92 E C 0.556 177.166 176.600 0.017 0.000 0.973 92 E CA 0.115 56.517 56.400 0.004 0.000 0.829 92 E CB 0.177 29.867 29.700 -0.017 0.000 0.781 92 E HN 0.254 nan 8.360 nan 0.000 0.466 93 D N 0.422 120.825 120.400 0.006 0.000 2.346 93 D HA -0.032 4.608 4.640 -0.000 0.000 0.260 93 D C 0.893 177.248 176.300 0.092 0.000 1.252 93 D CA 0.158 54.187 54.000 0.048 0.000 0.895 93 D CB 1.157 41.997 40.800 0.066 0.000 1.097 93 D HN -0.124 nan 8.370 nan 0.000 0.489 94 S N 3.515 119.255 115.700 0.066 0.000 2.399 94 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 94 S C 1.527 176.158 174.600 0.052 0.000 1.022 94 S CA 0.906 59.140 58.200 0.057 0.000 0.983 94 S CB -0.174 63.048 63.200 0.037 0.000 0.803 94 S HN 0.516 nan 8.310 nan 0.000 0.480 95 E N 0.428 120.668 120.200 0.067 0.000 2.153 95 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 95 E C 1.588 178.222 176.600 0.056 0.000 0.988 95 E CA 0.744 57.177 56.400 0.056 0.000 0.811 95 E CB -0.568 29.176 29.700 0.073 0.000 0.746 95 E HN 0.715 nan 8.360 nan 0.000 0.466 96 F N 1.354 121.250 119.950 -0.090 0.000 2.102 96 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 96 F C 2.079 177.767 175.800 -0.188 0.000 1.105 96 F CA 0.827 58.696 58.000 -0.219 0.000 1.239 96 F CB -0.194 38.556 39.000 -0.417 0.000 0.991 96 F HN -0.006 nan 8.300 nan 0.000 0.474 97 L N 0.571 121.768 121.223 -0.044 0.000 2.081 97 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 97 L C 2.611 179.364 176.870 -0.195 0.000 1.080 97 L CA 1.980 56.751 54.840 -0.116 0.000 0.754 97 L CB -1.975 40.092 42.059 0.013 0.000 0.893 97 L HN 0.310 nan 8.230 nan 0.000 0.433 98 A N -0.385 122.346 122.820 -0.148 0.000 1.877 98 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 98 A C 2.288 179.730 177.584 -0.236 0.000 1.186 98 A CA 1.869 53.821 52.037 -0.143 0.000 0.620 98 A CB -0.624 18.325 19.000 -0.085 0.000 0.822 98 A HN 0.427 nan 8.150 nan 0.000 0.443 99 I N -0.859 119.522 120.570 -0.314 0.000 2.286 99 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 99 I C 2.312 178.051 176.117 -0.630 0.000 1.115 99 I CA 0.728 61.775 61.300 -0.421 0.000 1.392 99 I CB -0.304 37.436 38.000 -0.433 0.000 1.065 99 I HN 0.234 nan 8.210 nan 0.000 0.418 100 L N 0.968 121.739 121.223 -0.753 0.000 2.083 100 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 100 L C 2.631 178.999 176.870 -0.835 0.000 1.083 100 L CA 1.788 56.075 54.840 -0.921 0.000 0.752 100 L CB -0.863 40.739 42.059 -0.760 0.000 0.899 100 L HN 0.176 nan 8.230 nan 0.000 0.433 101 R N -1.137 119.115 120.500 -0.412 0.000 2.096 101 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 101 R C 2.243 178.458 176.300 -0.141 0.000 1.127 101 R CA 1.121 57.120 56.100 -0.169 0.000 0.968 101 R CB -0.515 29.751 30.300 -0.057 0.000 0.861 101 R HN 0.333 nan 8.270 nan 0.000 0.440 102 L N 0.748 121.838 121.223 -0.222 0.000 2.046 102 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 102 L C 2.519 179.319 176.870 -0.116 0.000 1.077 102 L CA 1.116 55.864 54.840 -0.153 0.000 0.747 102 L CB -0.389 41.560 42.059 -0.183 0.000 0.896 102 L HN 0.237 nan 8.230 nan 0.000 0.432 103 L N -1.089 119.955 121.223 -0.299 0.000 1.976 103 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 103 L C 2.431 179.328 176.870 0.045 0.000 1.071 103 L CA 1.539 56.238 54.840 -0.235 0.000 0.746 103 L CB -0.268 41.468 42.059 -0.539 0.000 0.890 103 L HN 0.172 nan 8.230 nan 0.000 0.432 104 F N -1.105 118.858 119.950 0.021 0.000 2.546 104 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 104 F C 2.353 178.196 175.800 0.071 0.000 1.120 104 F CA 0.888 58.917 58.000 0.049 0.000 1.456 104 F CB -1.410 37.611 39.000 0.035 0.000 1.088 104 F HN 0.302 nan 8.300 nan 0.000 0.572 105 H N -1.165 118.004 119.070 0.165 0.000 2.353 105 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 105 H C 2.523 177.901 175.328 0.083 0.000 1.090 105 H CA 2.170 58.275 56.048 0.094 0.000 1.327 105 H CB -0.221 29.560 29.762 0.032 0.000 1.383 105 H HN 0.121 nan 8.280 nan 0.000 0.508 106 H N 0.573 119.674 119.070 0.053 0.000 2.357 106 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 106 H C 2.274 177.580 175.328 -0.037 0.000 1.082 106 H CA 1.759 57.796 56.048 -0.018 0.000 1.342 106 H CB -0.072 29.721 29.762 0.050 0.000 1.389 106 H HN 0.448 nan 8.280 nan 0.000 0.511 107 I N -0.103 120.585 120.570 0.195 0.000 2.423 107 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 107 I C 2.273 178.413 176.117 0.038 0.000 1.151 107 I CA 0.774 62.147 61.300 0.121 0.000 1.421 107 I CB -0.197 37.867 38.000 0.107 0.000 1.079 107 I HN 0.054 nan 8.210 nan 0.000 0.431 108 V N -0.170 119.734 119.914 -0.016 0.000 3.644 108 V HA 0.029 4.149 4.120 -0.000 0.000 0.267 108 V C 1.320 177.347 176.094 -0.112 0.000 1.277 108 V CA 0.503 62.768 62.300 -0.058 0.000 1.096 108 V CB 0.295 32.096 31.823 -0.036 0.000 0.828 108 V HN 0.352 nan 8.190 nan 0.000 0.446 109 T N 0.963 115.405 114.554 -0.186 0.000 2.724 109 T HA 0.266 4.616 4.350 -0.000 0.000 0.324 109 T C 0.178 174.828 174.700 -0.084 0.000 1.071 109 T CA 0.797 62.782 62.100 -0.192 0.000 1.061 109 T CB 0.457 69.125 68.868 -0.333 0.000 0.990 109 T HN 0.694 nan 8.240 nan 0.000 0.543 110 S N 1.164 116.831 115.700 -0.055 0.000 2.596 110 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 110 S C 0.317 174.924 174.600 0.013 0.000 1.155 110 S CA -0.947 57.243 58.200 -0.017 0.000 0.827 110 S CB 1.578 64.762 63.200 -0.026 0.000 1.130 110 S HN 0.563 nan 8.310 nan 0.000 0.467 111 E N 1.717 121.930 120.200 0.022 0.000 2.028 111 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 111 E C 2.194 178.831 176.600 0.063 0.000 0.984 111 E CA 1.987 58.413 56.400 0.043 0.000 0.800 111 E CB -0.473 29.248 29.700 0.034 0.000 0.758 111 E HN 0.762 nan 8.360 nan 0.000 0.448 112 S N 0.941 116.662 115.700 0.035 0.000 2.402 112 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 112 S C 2.151 176.786 174.600 0.058 0.000 1.030 112 S CA 1.009 59.230 58.200 0.033 0.000 1.003 112 S CB -0.566 62.623 63.200 -0.018 0.000 0.813 112 S HN 0.311 nan 8.310 nan 0.000 0.477 113 A N 2.692 125.540 122.820 0.046 0.000 1.841 113 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 113 A C 2.204 179.885 177.584 0.160 0.000 1.199 113 A CA 1.738 53.826 52.037 0.084 0.000 0.621 113 A CB -1.560 17.469 19.000 0.048 0.000 0.835 113 A HN 0.696 nan 8.150 nan 0.000 0.445 114 H N -0.569 118.536 119.070 0.057 0.000 2.390 114 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 114 H C 2.124 177.497 175.328 0.074 0.000 1.106 114 H CA 2.181 58.262 56.048 0.055 0.000 1.297 114 H CB 0.076 29.855 29.762 0.029 0.000 1.375 114 H HN 0.577 nan 8.280 nan 0.000 0.509 115 E N 0.084 120.353 120.200 0.115 0.000 2.012 115 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 115 E C 2.045 178.690 176.600 0.074 0.000 1.007 115 E CA 1.292 57.741 56.400 0.081 0.000 0.816 115 E CB -0.690 29.080 29.700 0.116 0.000 0.762 115 E HN 0.316 nan 8.360 nan 0.000 0.451 116 F N 0.740 120.668 119.950 -0.036 0.000 2.063 116 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 116 F C 2.083 177.848 175.800 -0.058 0.000 1.099 116 F CA 2.099 60.078 58.000 -0.035 0.000 1.220 116 F CB -0.834 38.153 39.000 -0.020 0.000 0.972 116 F HN 0.128 nan 8.300 nan 0.000 0.487 117 A N -1.038 121.755 122.820 -0.045 0.000 2.067 117 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 117 A C 2.148 179.622 177.584 -0.183 0.000 1.158 117 A CA 1.465 53.410 52.037 -0.152 0.000 0.661 117 A CB -1.106 17.841 19.000 -0.088 0.000 0.801 117 A HN 0.479 nan 8.150 nan 0.000 0.452 118 A N -0.128 122.581 122.820 -0.185 0.000 2.140 118 A HA 0.077 4.397 4.320 -0.000 0.000 0.209 118 A C 1.630 179.148 177.584 -0.111 0.000 1.181 118 A CA 0.907 52.850 52.037 -0.157 0.000 0.824 118 A CB -0.149 18.734 19.000 -0.194 0.000 0.879 118 A HN 0.735 nan 8.150 nan 0.000 0.480 119 N N -1.537 117.102 118.700 -0.102 0.000 2.266 119 N HA 0.041 4.781 4.740 -0.000 0.000 0.217 119 N C 1.684 177.136 175.510 -0.096 0.000 1.211 119 N CA 0.954 53.961 53.050 -0.072 0.000 0.881 119 N CB -0.314 38.157 38.487 -0.025 0.000 1.153 119 N HN 0.143 nan 8.380 nan 0.000 0.489 120 G N 3.066 111.759 108.800 -0.179 0.000 2.529 120 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 120 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 120 G C 1.603 176.380 174.900 -0.205 0.000 1.177 120 G CA 1.886 46.825 45.100 -0.269 0.000 0.773 120 G HN 0.464 nan 8.290 nan 0.000 0.573 121 I N -0.675 119.764 120.570 -0.218 0.000 2.286 121 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 121 I C 2.000 178.120 176.117 0.006 0.000 1.115 121 I CA 2.305 63.547 61.300 -0.096 0.000 1.392 121 I CB -0.484 37.471 38.000 -0.075 0.000 1.065 121 I HN 0.066 nan 8.210 nan 0.000 0.418 122 D N 1.585 121.969 120.400 -0.026 0.000 2.087 122 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 122 D C 2.273 178.606 176.300 0.056 0.000 0.993 122 D CA 1.610 55.613 54.000 0.004 0.000 0.828 122 D CB -0.183 40.596 40.800 -0.035 0.000 0.968 122 D HN 0.376 nan 8.370 nan 0.000 0.448 123 R N 0.169 120.688 120.500 0.031 0.000 2.117 123 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 123 R C 2.425 178.770 176.300 0.075 0.000 1.143 123 R CA 0.497 56.628 56.100 0.052 0.000 0.968 123 R CB -0.645 29.685 30.300 0.050 0.000 0.863 123 R HN 0.351 nan 8.270 nan 0.000 0.444 124 L N -0.176 121.092 121.223 0.075 0.000 2.027 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 124 L C 2.256 179.185 176.870 0.098 0.000 1.074 124 L CA 1.571 56.458 54.840 0.078 0.000 0.745 124 L CB -0.482 41.608 42.059 0.053 0.000 0.898 124 L HN 0.122 nan 8.230 nan 0.000 0.433 125 Y N 1.052 121.360 120.300 0.014 0.000 2.097 125 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 125 Y C 1.855 177.775 175.900 0.034 0.000 1.152 125 Y CA 1.355 59.470 58.100 0.024 0.000 1.136 125 Y CB -0.004 38.460 38.460 0.006 0.000 0.975 125 Y HN 0.077 nan 8.280 nan 0.000 0.498 129 E N 2.114 122.319 120.200 0.009 0.000 2.103 129 E HA -0.343 4.007 4.350 -0.000 0.000 0.229 129 E C 2.195 178.819 176.600 0.040 0.000 1.061 129 E CA 2.891 59.313 56.400 0.037 0.000 0.916 129 E CB -0.701 29.072 29.700 0.122 0.000 0.806 129 E HN 0.675 nan 8.360 nan 0.000 0.489 130 S N -0.236 115.478 115.700 0.024 0.000 2.409 130 S HA -0.354 4.116 4.470 -0.000 0.000 0.237 130 S C 1.626 176.182 174.600 -0.074 0.000 1.060 130 S CA 2.396 60.588 58.200 -0.014 0.000 1.052 130 S CB -0.422 62.767 63.200 -0.018 0.000 0.871 130 S HN 0.595 nan 8.310 nan 0.000 0.465 131 Q N -1.892 117.819 119.800 -0.149 0.000 2.063 131 Q HA 0.464 4.804 4.340 -0.000 0.000 0.245 131 Q C -0.056 175.520 176.000 -0.708 0.000 0.828 131 Q CA -0.339 55.255 55.803 -0.348 0.000 1.089 131 Q CB 0.047 28.558 28.738 -0.379 0.000 1.232 131 Q HN 0.509 nan 8.270 nan 0.000 0.445 132 F N -0.562 119.378 119.950 -0.017 0.000 2.938 132 F HA 0.553 5.080 4.527 -0.000 0.000 0.370 132 F C 1.177 176.968 175.800 -0.016 0.000 0.981 132 F CA 0.214 58.203 58.000 -0.017 0.000 1.108 132 F CB 1.184 40.169 39.000 -0.026 0.000 1.086 132 F HN 0.311 nan 8.300 nan 0.000 0.569 133 G N 1.007 109.885 108.800 0.130 0.000 2.681 133 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 133 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 133 G C 0.972 175.920 174.900 0.079 0.000 1.353 133 G CA -0.006 45.144 45.100 0.083 0.000 0.872 133 G HN 0.400 nan 8.290 nan 0.000 0.557 134 S N -0.424 115.314 115.700 0.063 0.000 2.399 134 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 134 S C 2.641 177.265 174.600 0.040 0.000 1.063 134 S CA 2.623 60.857 58.200 0.056 0.000 1.070 134 S CB -1.058 62.171 63.200 0.048 0.000 0.904 134 S HN 2.180 nan 8.310 nan 0.000 0.456 135 G N 1.401 110.227 108.800 0.042 0.000 2.432 135 G HA2 0.071 4.031 3.960 -0.000 0.000 0.219 135 G HA3 0.071 4.031 3.960 -0.000 0.000 0.219 135 G C 1.359 176.252 174.900 -0.011 0.000 1.135 135 G CA 0.747 45.857 45.100 0.018 0.000 0.767 135 G HN 0.657 nan 8.290 nan 0.000 0.550 136 G N 0.521 109.328 108.800 0.012 0.000 2.421 136 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 136 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 136 G C 1.379 176.211 174.900 -0.114 0.000 1.143 136 G CA 1.073 46.141 45.100 -0.053 0.000 0.784 136 G HN 0.293 nan 8.290 nan 0.000 0.541 137 D N 1.089 121.421 120.400 -0.113 0.000 2.087 137 D HA -0.087 4.553 4.640 -0.000 0.000 0.192 137 D C 2.395 178.676 176.300 -0.032 0.000 0.993 137 D CA 0.983 54.887 54.000 -0.161 0.000 0.828 137 D CB -0.206 40.606 40.800 0.020 0.000 0.968 137 D HN 0.246 nan 8.370 nan 0.000 0.448 138 K N 0.112 120.522 120.400 0.017 0.000 2.063 138 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 138 K C 2.048 178.690 176.600 0.071 0.000 1.048 138 K CA 1.129 57.444 56.287 0.047 0.000 0.928 138 K CB -0.031 32.484 32.500 0.026 0.000 0.713 138 K HN -0.020 nan 8.250 nan 0.000 0.442 139 E N 0.993 121.211 120.200 0.029 0.000 2.106 139 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 139 E C 1.723 178.393 176.600 0.117 0.000 0.984 139 E CA 0.741 57.190 56.400 0.081 0.000 0.806 139 E CB -0.133 29.545 29.700 -0.036 0.000 0.750 139 E HN 0.082 nan 8.360 nan 0.000 0.458 140 L N 1.026 122.247 121.223 -0.004 0.000 2.005 140 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 140 L C 1.909 178.787 176.870 0.013 0.000 1.072 140 L CA 1.952 56.767 54.840 -0.041 0.000 0.744 140 L CB -0.884 41.078 42.059 -0.163 0.000 0.895 140 L HN 0.142 nan 8.230 nan 0.000 0.433 141 E N -1.355 118.880 120.200 0.060 0.000 2.048 141 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 141 E C 1.827 178.489 176.600 0.103 0.000 1.021 141 E CA 2.131 58.588 56.400 0.096 0.000 0.825 141 E CB -0.555 29.220 29.700 0.126 0.000 0.756 141 E HN 0.644 nan 8.360 nan 0.000 0.454 142 W N 1.348 122.638 121.300 -0.018 0.000 2.317 142 W HA -0.245 4.415 4.660 0.000 0.000 0.318 142 W C 1.754 178.260 176.519 -0.022 0.000 1.227 142 W CA 1.676 59.009 57.345 -0.020 0.000 1.269 142 W CB -0.578 28.864 29.460 -0.030 0.000 1.155 142 W HN 0.024 nan 8.180 nan 0.000 0.484 143 L N 0.378 121.417 121.223 -0.306 0.000 2.017 143 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 143 L C 2.629 179.290 176.870 -0.349 0.000 1.073 143 L CA 1.856 56.388 54.840 -0.513 0.000 0.745 143 L CB -1.380 40.529 42.059 -0.252 0.000 0.894 143 L HN 0.210 nan 8.230 nan 0.000 0.432 144 I N -0.816 119.648 120.570 -0.177 0.000 2.226 144 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 144 I C 2.296 178.332 176.117 -0.134 0.000 1.100 144 I CA 1.840 63.069 61.300 -0.118 0.000 1.374 144 I CB -1.371 36.600 38.000 -0.048 0.000 1.057 144 I HN 0.059 nan 8.210 nan 0.000 0.413 145 G N 0.820 109.540 108.800 -0.133 0.000 2.514 145 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.217 145 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.217 145 G C 1.814 176.606 174.900 -0.181 0.000 1.198 145 G CA 1.326 46.355 45.100 -0.118 0.000 0.780 145 G HN 0.520 nan 8.290 nan 0.000 0.565 146 R N 0.896 121.182 120.500 -0.357 0.000 2.154 146 R HA -0.089 4.251 4.340 -0.000 0.000 0.248 146 R C 2.597 178.759 176.300 -0.230 0.000 1.155 146 R CA 2.245 58.122 56.100 -0.372 0.000 0.979 146 R CB -0.632 29.221 30.300 -0.744 0.000 0.869 146 R HN 0.347 nan 8.270 nan 0.000 0.452 147 S N 0.201 115.779 115.700 -0.204 0.000 2.357 147 S HA -0.016 4.454 4.470 -0.000 0.000 0.221 147 S C 1.849 176.398 174.600 -0.085 0.000 1.031 147 S CA 1.152 59.275 58.200 -0.129 0.000 0.982 147 S CB -0.298 62.836 63.200 -0.109 0.000 0.853 147 S HN 0.257 nan 8.310 nan 0.000 0.458 148 L N 0.978 122.154 121.223 -0.078 0.000 2.013 148 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 148 L C 2.318 179.161 176.870 -0.045 0.000 1.073 148 L CA 1.339 56.149 54.840 -0.051 0.000 0.753 148 L CB -0.547 41.486 42.059 -0.042 0.000 0.890 148 L HN 0.258 nan 8.230 nan 0.000 0.432 149 I N -1.179 119.358 120.570 -0.055 0.000 2.208 149 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 149 I C 1.912 178.008 176.117 -0.035 0.000 1.097 149 I CA 0.890 62.167 61.300 -0.038 0.000 1.363 149 I CB -0.147 37.833 38.000 -0.034 0.000 1.051 149 I HN 0.331 nan 8.210 nan 0.000 0.413 153 K N 0.000 120.396 120.400 -0.006 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 153 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543