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 1xw4_1_X DATA FIRST_RESID 30 DATA SEQUENCE HMSIHSGRIA AVHNVPLSVL IRPLPSVLDP AKVQSLVDTI REDPDSVPPI DATA SEQUENCE DVLWIKGAQG GDYFYSFGGX HRYAAYQQLQ RETIPAKLVQ STLSDLRVYL DATA SEQUENCE GASTPDLQ 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.326 175.328 -0.004 0.000 0.993 30 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 30 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 31 M N 0.402 120.068 119.600 0.110 0.000 2.506 31 M HA 0.161 4.640 4.480 -0.001 0.000 0.260 31 M C 0.173 176.507 176.300 0.057 0.000 1.104 31 M CA 0.773 56.110 55.300 0.062 0.000 1.112 31 M CB -0.216 32.408 32.600 0.040 0.000 1.401 31 M HN 0.320 nan 8.290 nan 0.000 0.473 32 S N 0.301 116.039 115.700 0.062 0.000 2.599 32 S HA 0.790 5.259 4.470 -0.001 0.000 0.294 32 S C -0.353 174.263 174.600 0.027 0.000 1.094 32 S CA -0.898 57.327 58.200 0.042 0.000 0.931 32 S CB 2.473 65.697 63.200 0.039 0.000 1.093 32 S HN 0.222 nan 8.310 nan 0.000 0.488 33 I N -1.219 119.376 120.570 0.041 0.000 3.108 33 I HA 0.572 4.742 4.170 -0.001 0.000 0.312 33 I C -0.522 175.673 176.117 0.130 0.000 1.095 33 I CA -0.662 60.669 61.300 0.053 0.000 1.000 33 I CB 1.129 39.158 38.000 0.049 0.000 1.229 33 I HN 0.656 nan 8.210 nan 0.000 0.454 34 H N 0.779 119.844 119.070 -0.008 0.000 2.459 34 H HA 0.731 5.286 4.556 -0.001 0.000 0.332 34 H C -0.899 174.429 175.328 -0.000 0.000 1.094 34 H CA -0.529 55.516 56.048 -0.005 0.000 1.224 34 H CB 1.390 31.147 29.762 -0.008 0.000 1.449 34 H HN 0.880 nan 8.280 nan 0.000 0.484 35 S N 3.063 118.749 115.700 -0.023 0.000 2.548 35 S HA 0.823 5.292 4.470 -0.001 0.000 0.286 35 S C -0.310 174.222 174.600 -0.114 0.000 1.098 35 S CA -0.413 57.758 58.200 -0.048 0.000 0.930 35 S CB 2.682 65.876 63.200 -0.011 0.000 1.070 35 S HN 0.824 nan 8.310 nan 0.000 0.480 36 G N 1.168 109.922 108.800 -0.077 0.000 2.619 36 G HA2 0.589 4.548 3.960 -0.001 0.000 0.305 36 G HA3 0.589 4.548 3.960 -0.001 0.000 0.305 36 G C -1.271 173.607 174.900 -0.037 0.000 1.330 36 G CA -1.145 43.911 45.100 -0.074 0.000 0.789 36 G HN 1.008 nan 8.290 nan 0.000 0.487 37 R N -0.447 120.037 120.500 -0.025 0.000 2.643 37 R HA 0.410 4.749 4.340 -0.001 0.000 0.270 37 R C -0.405 175.901 176.300 0.011 0.000 1.061 37 R CA -0.356 55.737 56.100 -0.011 0.000 1.107 37 R CB 0.726 31.026 30.300 0.000 0.000 0.999 37 R HN 0.316 nan 8.270 nan 0.000 0.460 38 I N 1.554 122.133 120.570 0.015 0.000 2.496 38 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 38 I C 0.205 176.384 176.117 0.103 0.000 1.080 38 I CA 0.154 61.485 61.300 0.051 0.000 1.404 38 I CB 1.286 39.315 38.000 0.047 0.000 1.403 38 I HN 0.780 nan 8.210 nan 0.000 0.539 39 A N 5.539 128.429 122.820 0.118 0.000 2.393 39 A HA 0.926 5.245 4.320 -0.001 0.000 0.306 39 A C -0.939 176.736 177.584 0.152 0.000 1.050 39 A CA -0.492 51.639 52.037 0.157 0.000 0.724 39 A CB 1.597 20.669 19.000 0.120 0.000 1.248 39 A HN 0.794 nan 8.150 nan 0.000 0.424 40 A N 1.550 124.492 122.820 0.203 0.000 2.455 40 A HA 0.673 4.992 4.320 -0.001 0.000 0.300 40 A C -0.795 176.853 177.584 0.107 0.000 1.040 40 A CA -0.454 51.662 52.037 0.131 0.000 0.697 40 A CB 1.206 20.319 19.000 0.189 0.000 1.265 40 A HN 1.262 nan 8.150 nan 0.000 0.407 41 V N 2.638 122.528 119.914 -0.040 0.000 2.583 41 V HA 0.405 4.524 4.120 -0.001 0.000 0.287 41 V C -0.089 175.860 176.094 -0.242 0.000 1.051 41 V CA 0.301 62.567 62.300 -0.057 0.000 1.010 41 V CB 0.553 32.345 31.823 -0.052 0.000 0.988 41 V HN 0.971 nan 8.190 nan 0.000 0.478 42 H N 1.904 120.935 119.070 -0.065 0.000 2.980 42 H HA 0.430 4.985 4.556 -0.001 0.000 0.367 42 H C -0.419 174.830 175.328 -0.130 0.000 1.206 42 H CA -0.844 55.142 56.048 -0.105 0.000 1.126 42 H CB 1.279 30.943 29.762 -0.164 0.000 1.838 42 H HN 0.522 nan 8.280 nan 0.000 0.552 43 N N 1.603 120.302 118.700 -0.003 0.000 2.439 43 N HA 0.138 4.878 4.740 -0.001 0.000 0.243 43 N C -0.799 174.638 175.510 -0.122 0.000 1.088 43 N CA -0.101 52.907 53.050 -0.071 0.000 0.940 43 N CB 1.458 39.910 38.487 -0.058 0.000 1.180 43 N HN 0.212 nan 8.380 nan 0.000 0.505 44 V N 4.034 123.839 119.914 -0.181 0.000 2.481 44 V HA 0.428 4.547 4.120 -0.001 0.000 0.286 44 V C -2.275 173.679 176.094 -0.233 0.000 1.042 44 V CA -2.194 59.941 62.300 -0.276 0.000 0.928 44 V CB 1.547 33.143 31.823 -0.379 0.000 0.986 44 V HN 0.398 nan 8.190 nan 0.000 0.462 45 P HA 0.170 nan 4.420 nan 0.000 0.267 45 P C 0.941 178.146 177.300 -0.159 0.000 1.209 45 P CA 0.185 63.182 63.100 -0.172 0.000 0.763 45 P CB 0.583 32.187 31.700 -0.161 0.000 0.816 46 L N 2.459 123.601 121.223 -0.136 0.000 2.089 46 L HA -0.301 4.038 4.340 -0.001 0.000 0.213 46 L C 2.357 179.199 176.870 -0.046 0.000 1.079 46 L CA 2.404 57.179 54.840 -0.108 0.000 0.758 46 L CB -0.912 41.037 42.059 -0.182 0.000 0.891 46 L HN 0.452 nan 8.230 nan 0.000 0.433 47 S N -1.519 114.143 115.700 -0.063 0.000 2.419 47 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 47 S C 1.827 176.399 174.600 -0.046 0.000 1.016 47 S CA 1.150 59.325 58.200 -0.041 0.000 0.974 47 S CB -0.579 62.592 63.200 -0.049 0.000 0.786 47 S HN 0.249 nan 8.310 nan 0.000 0.492 48 V N 0.984 120.848 119.914 -0.083 0.000 3.306 48 V HA 0.322 4.441 4.120 -0.001 0.000 0.264 48 V C 0.579 176.647 176.094 -0.042 0.000 1.149 48 V CA 0.364 62.618 62.300 -0.077 0.000 1.143 48 V CB -0.504 31.219 31.823 -0.167 0.000 0.767 48 V HN 0.490 nan 8.190 nan 0.000 0.476 49 L N 1.317 122.512 121.223 -0.046 0.000 2.313 49 L HA 0.339 4.678 4.340 -0.001 0.000 0.282 49 L C -0.213 176.582 176.870 -0.124 0.000 1.092 49 L CA -0.017 54.792 54.840 -0.053 0.000 0.831 49 L CB 0.888 42.954 42.059 0.012 0.000 1.159 49 L HN 0.111 nan 8.230 nan 0.000 0.442 50 I N 4.808 125.224 120.570 -0.257 0.000 2.441 50 I HA 0.179 4.348 4.170 -0.001 0.000 0.287 50 I C 0.424 176.304 176.117 -0.394 0.000 1.049 50 I CA -0.078 60.999 61.300 -0.371 0.000 1.381 50 I CB 0.344 37.923 38.000 -0.701 0.000 1.409 50 I HN 0.477 nan 8.210 nan 0.000 0.523 51 R N 6.850 127.166 120.500 -0.307 0.000 2.494 51 R HA 0.275 4.614 4.340 -0.001 0.000 0.284 51 R C -2.016 174.163 176.300 -0.201 0.000 1.525 51 R CA -1.391 54.498 56.100 -0.352 0.000 1.460 51 R CB 0.827 30.874 30.300 -0.421 0.000 1.134 51 R HN 0.420 nan 8.270 nan 0.000 0.592 52 P HA 0.004 nan 4.420 nan 0.000 0.223 52 P C 0.201 177.543 177.300 0.071 0.000 1.151 52 P CA 0.819 63.944 63.100 0.041 0.000 0.787 52 P CB 0.501 32.333 31.700 0.221 0.000 0.788 53 L N 0.495 121.761 121.223 0.071 0.000 2.330 53 L HA 0.462 4.801 4.340 -0.001 0.000 0.271 53 L C -2.018 174.868 176.870 0.027 0.000 1.013 53 L CA -2.527 52.374 54.840 0.101 0.000 0.816 53 L CB 0.869 43.055 42.059 0.212 0.000 1.287 53 L HN -0.196 nan 8.230 nan 0.000 0.435 54 P HA 0.138 nan 4.420 nan 0.000 0.270 54 P C -0.819 176.481 177.300 -0.001 0.000 1.223 54 P CA -0.327 62.776 63.100 0.006 0.000 0.785 54 P CB 0.752 32.462 31.700 0.017 0.000 0.923 55 S N -0.108 115.578 115.700 -0.022 0.000 2.565 55 S HA 0.378 4.848 4.470 -0.001 0.000 0.290 55 S C -0.191 174.392 174.600 -0.028 0.000 1.150 55 S CA -0.679 57.499 58.200 -0.038 0.000 1.058 55 S CB 1.100 64.258 63.200 -0.070 0.000 1.032 55 S HN 0.217 nan 8.310 nan 0.000 0.510 56 V N 4.343 124.239 119.914 -0.029 0.000 2.328 56 V HA 0.423 4.542 4.120 -0.001 0.000 0.278 56 V C -0.606 175.451 176.094 -0.063 0.000 1.021 56 V CA -0.354 61.942 62.300 -0.006 0.000 0.838 56 V CB 0.297 32.144 31.823 0.040 0.000 0.999 56 V HN 0.655 nan 8.190 nan 0.000 0.447 57 L N 3.901 125.090 121.223 -0.056 0.000 2.362 57 L HA 0.574 4.914 4.340 -0.001 0.000 0.275 57 L C -0.527 176.429 176.870 0.143 0.000 0.998 57 L CA -0.639 54.141 54.840 -0.100 0.000 0.820 57 L CB 2.267 44.240 42.059 -0.143 0.000 1.270 57 L HN 0.473 nan 8.230 nan 0.000 0.415 58 D N 4.593 125.248 120.400 0.425 0.000 2.347 58 D HA 0.222 4.861 4.640 -0.001 0.000 0.235 58 D C -1.835 174.582 176.300 0.195 0.000 1.149 58 D CA -2.054 52.093 54.000 0.246 0.000 0.850 58 D CB 1.870 42.772 40.800 0.171 0.000 1.061 58 D HN 0.160 nan 8.370 nan 0.000 0.487 59 P HA -0.090 nan 4.420 nan 0.000 0.218 59 P C 0.885 178.231 177.300 0.076 0.000 1.148 59 P CA 1.172 64.323 63.100 0.085 0.000 0.822 59 P CB 0.258 31.990 31.700 0.053 0.000 0.784 60 A N -0.433 122.423 122.820 0.060 0.000 1.968 60 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 60 A C 2.249 179.852 177.584 0.032 0.000 1.169 60 A CA 1.542 53.600 52.037 0.036 0.000 0.638 60 A CB -0.933 18.079 19.000 0.022 0.000 0.812 60 A HN 0.125 nan 8.150 nan 0.000 0.446 61 K N -0.261 120.162 120.400 0.038 0.000 2.103 61 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 61 K C 1.677 178.322 176.600 0.076 0.000 1.052 61 K CA 1.246 57.526 56.287 -0.012 0.000 0.945 61 K CB -0.210 32.161 32.500 -0.215 0.000 0.722 61 K HN 0.159 nan 8.250 nan 0.000 0.443 62 V N 1.299 121.333 119.914 0.201 0.000 2.287 62 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 62 V C 2.492 178.631 176.094 0.074 0.000 1.053 62 V CA 2.132 64.536 62.300 0.172 0.000 1.027 62 V CB -0.585 31.324 31.823 0.143 0.000 0.646 62 V HN 0.449 nan 8.190 nan 0.000 0.447 63 Q N -0.082 119.747 119.800 0.049 0.000 2.119 63 Q HA -0.143 4.196 4.340 -0.001 0.000 0.201 63 Q C 2.445 178.447 176.000 0.004 0.000 0.972 63 Q CA 2.014 57.827 55.803 0.017 0.000 0.847 63 Q CB -0.645 28.102 28.738 0.014 0.000 0.903 63 Q HN 0.573 nan 8.270 nan 0.000 0.433 64 S N -0.815 114.890 115.700 0.008 0.000 2.359 64 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 64 S C 1.809 176.404 174.600 -0.007 0.000 1.035 64 S CA 1.287 59.485 58.200 -0.003 0.000 1.018 64 S CB -0.323 62.873 63.200 -0.007 0.000 0.876 64 S HN 0.489 nan 8.310 nan 0.000 0.448 65 L N 1.029 122.255 121.223 0.006 0.000 2.042 65 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 65 L C 2.479 179.321 176.870 -0.047 0.000 1.076 65 L CA 1.076 55.917 54.840 0.002 0.000 0.749 65 L CB -0.626 41.464 42.059 0.051 0.000 0.893 65 L HN 0.225 nan 8.230 nan 0.000 0.432 66 V N -0.183 119.702 119.914 -0.049 0.000 2.287 66 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 66 V C 2.150 178.193 176.094 -0.085 0.000 1.053 66 V CA 2.079 64.325 62.300 -0.090 0.000 1.027 66 V CB -0.578 31.205 31.823 -0.066 0.000 0.646 66 V HN 0.466 nan 8.190 nan 0.000 0.447 67 D N -0.092 120.277 120.400 -0.052 0.000 2.097 67 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 67 D C 2.293 178.565 176.300 -0.045 0.000 0.989 67 D CA 1.949 55.923 54.000 -0.043 0.000 0.827 67 D CB -0.537 40.247 40.800 -0.027 0.000 0.966 67 D HN 0.427 nan 8.370 nan 0.000 0.456 68 T N 1.149 115.679 114.554 -0.040 0.000 2.746 68 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 68 T C 2.267 176.937 174.700 -0.050 0.000 1.039 68 T CA 0.536 62.616 62.100 -0.033 0.000 1.142 68 T CB -0.183 68.676 68.868 -0.015 0.000 0.866 68 T HN 0.143 nan 8.240 nan 0.000 0.444 69 I N 0.658 121.171 120.570 -0.094 0.000 2.226 69 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 69 I C 2.813 178.859 176.117 -0.119 0.000 1.100 69 I CA 1.316 62.526 61.300 -0.150 0.000 1.374 69 I CB -0.296 37.488 38.000 -0.361 0.000 1.057 69 I HN 0.114 nan 8.210 nan 0.000 0.413 70 R N 0.476 120.910 120.500 -0.109 0.000 2.083 70 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 70 R C 2.135 178.406 176.300 -0.049 0.000 1.137 70 R CA 1.652 57.706 56.100 -0.077 0.000 0.951 70 R CB -0.243 30.017 30.300 -0.068 0.000 0.851 70 R HN 0.462 nan 8.270 nan 0.000 0.434 71 E N -0.921 119.255 120.200 -0.040 0.000 2.216 71 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 71 E C -0.103 176.486 176.600 -0.019 0.000 0.973 71 E CA 0.520 56.904 56.400 -0.026 0.000 0.851 71 E CB 0.442 30.128 29.700 -0.022 0.000 0.804 71 E HN 0.092 nan 8.360 nan 0.000 0.477 72 D N -0.672 119.717 120.400 -0.018 0.000 3.285 72 D HA 0.065 4.704 4.640 -0.001 0.000 0.273 72 D C -2.095 174.205 176.300 0.001 0.000 1.295 72 D CA -1.412 52.584 54.000 -0.007 0.000 0.762 72 D CB 0.723 41.520 40.800 -0.004 0.000 1.379 72 D HN -0.164 nan 8.370 nan 0.000 0.612 73 P HA -0.093 nan 4.420 nan 0.000 0.217 73 P C 0.766 178.094 177.300 0.047 0.000 1.150 73 P CA 0.885 64.000 63.100 0.025 0.000 0.832 73 P CB 0.443 32.161 31.700 0.030 0.000 0.787 74 D N 0.176 120.595 120.400 0.031 0.000 2.309 74 D HA -0.094 4.546 4.640 -0.001 0.000 0.212 74 D C 1.789 178.108 176.300 0.030 0.000 0.968 74 D CA 1.359 55.377 54.000 0.030 0.000 0.882 74 D CB -0.421 40.390 40.800 0.018 0.000 0.918 74 D HN 0.334 nan 8.370 nan 0.000 0.503 75 S N -0.302 115.415 115.700 0.028 0.000 2.603 75 S HA 0.067 4.537 4.470 -0.001 0.000 0.220 75 S C 0.756 175.380 174.600 0.039 0.000 0.967 75 S CA -0.340 57.876 58.200 0.027 0.000 0.920 75 S CB 0.132 63.343 63.200 0.018 0.000 0.773 75 S HN -0.077 nan 8.310 nan 0.000 0.529 76 V N 3.824 123.773 119.914 0.058 0.000 2.311 76 V HA 0.415 4.534 4.120 -0.001 0.000 0.275 76 V C -2.377 173.770 176.094 0.088 0.000 1.022 76 V CA -2.016 60.335 62.300 0.084 0.000 0.830 76 V CB 0.637 32.535 31.823 0.125 0.000 1.012 76 V HN 0.209 nan 8.190 nan 0.000 0.452 77 P HA 0.225 nan 4.420 nan 0.000 0.269 77 P C -2.514 174.818 177.300 0.054 0.000 1.215 77 P CA -1.155 61.979 63.100 0.057 0.000 0.780 77 P CB -0.266 31.466 31.700 0.054 0.000 0.898 78 P HA 0.038 nan 4.420 nan 0.000 0.266 78 P C -0.065 177.252 177.300 0.029 0.000 1.195 78 P CA 0.214 63.320 63.100 0.011 0.000 0.768 78 P CB 0.162 31.868 31.700 0.010 0.000 0.838 79 I N -0.858 119.719 120.570 0.012 0.000 2.581 79 I HA 0.341 4.511 4.170 -0.001 0.000 0.288 79 I C -0.071 176.079 176.117 0.056 0.000 1.047 79 I CA -0.575 60.751 61.300 0.043 0.000 1.374 79 I CB 0.355 38.381 38.000 0.043 0.000 1.423 79 I HN 0.046 nan 8.210 nan 0.000 0.549 80 D N 5.161 125.611 120.400 0.082 0.000 2.308 80 D HA 0.438 5.077 4.640 -0.001 0.000 0.251 80 D C -0.454 175.912 176.300 0.110 0.000 1.127 80 D CA -0.022 54.041 54.000 0.104 0.000 0.876 80 D CB 2.087 42.962 40.800 0.124 0.000 1.176 80 D HN 0.320 nan 8.370 nan 0.000 0.446 81 V N 2.877 122.872 119.914 0.136 0.000 2.638 81 V HA 0.189 4.308 4.120 -0.001 0.000 0.306 81 V C -0.418 175.820 176.094 0.241 0.000 1.052 81 V CA -0.901 61.492 62.300 0.156 0.000 0.885 81 V CB 1.920 33.825 31.823 0.135 0.000 0.999 81 V HN 0.299 nan 8.190 nan 0.000 0.424 82 L N 4.726 126.106 121.223 0.262 0.000 2.313 82 L HA 0.296 4.635 4.340 -0.001 0.000 0.282 82 L C -0.469 176.634 176.870 0.388 0.000 1.092 82 L CA 0.333 55.352 54.840 0.298 0.000 0.831 82 L CB 0.238 42.459 42.059 0.271 0.000 1.159 82 L HN 0.747 nan 8.230 nan 0.000 0.442 83 W N 7.193 128.581 121.300 0.146 0.000 2.311 83 W HA 0.549 5.208 4.660 -0.001 0.000 0.317 83 W C -0.909 175.605 176.519 -0.009 0.000 1.065 83 W CA -1.417 55.954 57.345 0.042 0.000 1.364 83 W CB 0.304 29.842 29.460 0.130 0.000 1.233 83 W HN 0.320 nan 8.180 nan 0.000 0.409 84 I N 6.839 127.573 120.570 0.272 0.000 2.441 84 I HA 0.263 4.432 4.170 -0.001 0.000 0.295 84 I C 0.358 176.553 176.117 0.129 0.000 0.994 84 I CA -0.974 60.401 61.300 0.125 0.000 1.144 84 I CB 1.609 39.708 38.000 0.166 0.000 1.314 84 I HN 0.054 nan 8.210 nan 0.000 0.445 85 K N 4.090 124.490 120.400 -0.002 0.000 2.185 85 K HA 0.464 4.783 4.320 -0.001 0.000 0.269 85 K C 0.126 176.791 176.600 0.107 0.000 0.987 85 K CA -0.391 55.925 56.287 0.048 0.000 0.865 85 K CB 2.011 34.464 32.500 -0.079 0.000 1.090 85 K HN 0.836 nan 8.250 nan 0.000 0.450 86 G N 0.757 109.688 108.800 0.218 0.000 2.621 86 G HA2 0.260 4.220 3.960 -0.001 0.000 0.271 86 G HA3 0.260 4.220 3.960 -0.001 0.000 0.271 86 G C 0.988 175.937 174.900 0.082 0.000 1.236 86 G CA -0.016 45.182 45.100 0.163 0.000 0.958 86 G HN 0.610 nan 8.290 nan 0.000 0.512 87 A N -1.085 121.766 122.820 0.050 0.000 2.032 87 A HA -0.075 4.245 4.320 -0.001 0.000 0.221 87 A C 1.891 179.496 177.584 0.034 0.000 1.165 87 A CA 1.668 53.722 52.037 0.028 0.000 0.645 87 A CB -0.230 18.780 19.000 0.016 0.000 0.807 87 A HN 0.624 nan 8.150 nan 0.000 0.453 88 Q N -1.882 117.951 119.800 0.056 0.000 2.186 88 Q HA 0.371 4.710 4.340 -0.001 0.000 0.241 88 Q C 0.794 176.825 176.000 0.051 0.000 0.849 88 Q CA 0.163 55.994 55.803 0.047 0.000 1.053 88 Q CB 0.479 29.247 28.738 0.048 0.000 1.146 88 Q HN 0.803 nan 8.270 nan 0.000 0.475 89 G N 0.577 109.410 108.800 0.056 0.000 2.162 89 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 89 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 89 G C 0.466 175.398 174.900 0.053 0.000 0.976 89 G CA -0.202 44.927 45.100 0.047 0.000 0.655 89 G HN 0.544 nan 8.290 nan 0.000 0.533 90 G N -0.318 108.532 108.800 0.083 0.000 2.491 90 G HA2 0.444 4.404 3.960 -0.001 0.000 0.242 90 G HA3 0.444 4.404 3.960 -0.001 0.000 0.242 90 G C -0.375 174.445 174.900 -0.135 0.000 1.266 90 G CA 0.055 45.135 45.100 -0.034 0.000 0.844 90 G HN 0.266 nan 8.290 nan 0.000 0.571 91 D N 0.244 120.434 120.400 -0.350 0.000 2.198 91 D HA 0.386 5.026 4.640 -0.001 0.000 0.245 91 D C -0.890 174.877 176.300 -0.888 0.000 1.079 91 D CA 0.419 54.209 54.000 -0.351 0.000 0.854 91 D CB 1.607 42.289 40.800 -0.197 0.000 1.148 91 D HN 0.293 nan 8.370 nan 0.000 0.456 92 Y N 0.743 120.799 120.300 -0.407 0.000 2.442 92 Y HA 0.399 4.949 4.550 -0.001 0.000 0.344 92 Y C -0.514 175.071 175.900 -0.525 0.000 0.976 92 Y CA -1.047 56.849 58.100 -0.340 0.000 1.040 92 Y CB 1.502 39.972 38.460 0.017 0.000 1.228 92 Y HN 0.170 nan 8.280 nan 0.000 0.451 93 F N 2.884 122.869 119.950 0.058 0.000 2.434 93 F HA 0.443 4.969 4.527 -0.001 0.000 0.355 93 F C -1.013 174.698 175.800 -0.148 0.000 1.115 93 F CA -1.213 56.786 58.000 -0.001 0.000 1.010 93 F CB 0.615 39.535 39.000 -0.135 0.000 1.234 93 F HN 0.358 nan 8.300 nan 0.000 0.439 94 Y N 1.159 121.496 120.300 0.062 0.000 2.341 94 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 94 Y C 0.333 176.040 175.900 -0.322 0.000 1.014 94 Y CA -0.531 57.451 58.100 -0.197 0.000 1.111 94 Y CB 2.134 40.497 38.460 -0.161 0.000 1.194 94 Y HN 0.460 nan 8.280 nan 0.000 0.462 95 S N 4.619 120.048 115.700 -0.452 0.000 2.552 95 S HA 0.721 5.191 4.470 -0.001 0.000 0.314 95 S C -1.469 172.722 174.600 -0.682 0.000 1.099 95 S CA -0.450 57.507 58.200 -0.404 0.000 1.070 95 S CB -0.064 62.979 63.200 -0.262 0.000 0.998 95 S HN 0.436 nan 8.310 nan 0.000 0.474 96 F N 2.714 122.577 119.950 -0.146 0.000 2.551 96 F HA 0.760 5.286 4.527 -0.001 0.000 0.316 96 F C 1.012 176.785 175.800 -0.045 0.000 1.089 96 F CA 0.204 58.114 58.000 -0.151 0.000 0.915 96 F CB 1.764 40.538 39.000 -0.377 0.000 1.186 96 F HN 0.972 nan 8.300 nan 0.000 0.456 97 G N 1.048 109.951 108.800 0.171 0.000 2.697 97 G HA2 0.334 4.293 3.960 -0.001 0.000 0.240 97 G HA3 0.334 4.293 3.960 -0.001 0.000 0.240 97 G C 0.326 175.280 174.900 0.090 0.000 1.346 97 G CA -0.053 45.130 45.100 0.139 0.000 0.887 97 G HN 1.943 nan 8.290 nan 0.000 0.569 101 R N 0.265 120.934 120.500 0.283 0.000 2.081 101 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 101 R C 1.685 178.181 176.300 0.327 0.000 1.131 101 R CA 1.933 58.210 56.100 0.296 0.000 0.960 101 R CB -0.328 30.128 30.300 0.260 0.000 0.856 101 R HN 0.277 nan 8.270 nan 0.000 0.436 102 Y N 1.095 121.469 120.300 0.123 0.000 2.128 102 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 102 Y C 2.308 178.262 175.900 0.090 0.000 1.154 102 Y CA 1.642 59.786 58.100 0.073 0.000 1.149 102 Y CB -0.296 38.166 38.460 0.004 0.000 0.976 102 Y HN 0.074 nan 8.280 nan 0.000 0.505 103 A N 0.290 123.255 122.820 0.242 0.000 1.933 103 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 103 A C 2.364 179.975 177.584 0.045 0.000 1.175 103 A CA 1.839 53.950 52.037 0.124 0.000 0.628 103 A CB -1.440 17.617 19.000 0.096 0.000 0.814 103 A HN 0.616 nan 8.150 nan 0.000 0.444 104 A N -1.455 121.411 122.820 0.078 0.000 1.898 104 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 104 A C 2.061 179.602 177.584 -0.072 0.000 1.181 104 A CA 1.408 53.448 52.037 0.005 0.000 0.620 104 A CB -0.795 18.211 19.000 0.009 0.000 0.819 104 A HN 0.549 nan 8.150 nan 0.000 0.442 105 Y N 0.373 120.615 120.300 -0.095 0.000 2.165 105 Y HA -0.241 4.308 4.550 -0.001 0.000 0.286 105 Y C 2.856 178.648 175.900 -0.181 0.000 1.155 105 Y CA 1.756 59.771 58.100 -0.142 0.000 1.164 105 Y CB -0.188 38.170 38.460 -0.169 0.000 0.978 105 Y HN 0.297 nan 8.280 nan 0.000 0.513 106 Q N 0.201 119.934 119.800 -0.112 0.000 2.096 106 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 106 Q C 2.116 178.072 176.000 -0.074 0.000 0.982 106 Q CA 1.544 57.263 55.803 -0.140 0.000 0.850 106 Q CB -0.503 28.125 28.738 -0.183 0.000 0.901 106 Q HN 0.635 nan 8.270 nan 0.000 0.422 107 Q N -0.077 119.688 119.800 -0.058 0.000 2.167 107 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 107 Q C 1.931 177.896 176.000 -0.058 0.000 0.970 107 Q CA 0.546 56.322 55.803 -0.046 0.000 0.855 107 Q CB 0.078 28.796 28.738 -0.034 0.000 0.911 107 Q HN 0.329 nan 8.270 nan 0.000 0.438 108 L N 0.537 121.710 121.223 -0.084 0.000 2.610 108 L HA -0.053 4.287 4.340 -0.001 0.000 0.232 108 L C 0.187 177.018 176.870 -0.064 0.000 1.149 108 L CA 0.252 55.037 54.840 -0.092 0.000 0.872 108 L CB -0.085 41.880 42.059 -0.158 0.000 0.992 108 L HN 0.272 nan 8.230 nan 0.000 0.447 109 Q N 0.257 120.025 119.800 -0.053 0.000 2.457 109 Q HA -0.199 4.140 4.340 -0.001 0.000 0.283 109 Q C -0.251 175.730 176.000 -0.032 0.000 1.234 109 Q CA 0.387 56.165 55.803 -0.043 0.000 0.877 109 Q CB -0.982 27.734 28.738 -0.036 0.000 1.250 109 Q HN 0.347 nan 8.270 nan 0.000 0.481 110 R N 0.737 121.229 120.500 -0.014 0.000 2.594 110 R HA 0.030 4.369 4.340 -0.001 0.000 0.272 110 R C 1.282 177.579 176.300 -0.005 0.000 1.074 110 R CA 0.140 56.254 56.100 0.024 0.000 1.105 110 R CB 0.657 31.048 30.300 0.151 0.000 1.008 110 R HN 0.293 nan 8.270 nan 0.000 0.472 111 E N 0.947 121.140 120.200 -0.012 0.000 2.112 111 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 111 E C 0.047 176.609 176.600 -0.064 0.000 0.979 111 E CA 1.073 57.449 56.400 -0.040 0.000 0.814 111 E CB 0.330 30.006 29.700 -0.039 0.000 0.762 111 E HN 0.719 nan 8.360 nan 0.000 0.460 112 T N -2.137 112.385 114.554 -0.052 0.000 2.907 112 T HA 0.602 4.951 4.350 -0.001 0.000 0.290 112 T C -0.436 174.176 174.700 -0.147 0.000 1.066 112 T CA -0.904 61.133 62.100 -0.104 0.000 1.012 112 T CB 1.396 70.207 68.868 -0.095 0.000 1.184 112 T HN 0.140 nan 8.240 nan 0.000 0.522 113 I N 1.050 121.450 120.570 -0.284 0.000 2.619 113 I HA 0.521 4.690 4.170 -0.001 0.000 0.292 113 I C -2.933 172.958 176.117 -0.377 0.000 1.100 113 I CA -3.078 57.862 61.300 -0.599 0.000 1.043 113 I CB 2.734 40.295 38.000 -0.732 0.000 1.239 113 I HN 0.445 nan 8.210 nan 0.000 0.420 114 P HA 0.264 nan 4.420 nan 0.000 0.271 114 P C -1.418 175.798 177.300 -0.139 0.000 1.226 114 P CA -0.065 62.935 63.100 -0.165 0.000 0.765 114 P CB 0.787 32.434 31.700 -0.088 0.000 0.835 115 A N 3.138 125.910 122.820 -0.081 0.000 2.422 115 A HA 0.469 4.788 4.320 -0.001 0.000 0.302 115 A C -0.596 177.002 177.584 0.023 0.000 1.041 115 A CA -0.844 51.170 52.037 -0.038 0.000 0.708 115 A CB 1.212 20.174 19.000 -0.064 0.000 1.257 115 A HN 0.391 nan 8.150 nan 0.000 0.414 116 K N 3.123 123.555 120.400 0.054 0.000 2.310 116 K HA 0.385 4.704 4.320 -0.001 0.000 0.290 116 K C -0.946 175.744 176.600 0.150 0.000 1.077 116 K CA -0.204 56.142 56.287 0.098 0.000 0.922 116 K CB 0.072 32.625 32.500 0.087 0.000 1.057 116 K HN 0.695 nan 8.250 nan 0.000 0.479 117 L N 5.543 126.894 121.223 0.215 0.000 2.342 117 L HA 0.188 4.527 4.340 -0.001 0.000 0.285 117 L C -0.396 176.693 176.870 0.365 0.000 1.095 117 L CA -0.768 54.254 54.840 0.303 0.000 0.843 117 L CB 0.954 43.185 42.059 0.287 0.000 1.201 117 L HN 0.293 nan 8.230 nan 0.000 0.445 118 V N 4.084 124.190 119.914 0.320 0.000 2.333 118 V HA 0.164 4.283 4.120 -0.001 0.000 0.274 118 V C 0.341 176.582 176.094 0.245 0.000 1.028 118 V CA -0.672 61.774 62.300 0.243 0.000 0.851 118 V CB 1.224 33.155 31.823 0.181 0.000 1.000 118 V HN 0.726 nan 8.190 nan 0.000 0.456 119 Q N 2.923 122.821 119.800 0.163 0.000 2.274 119 Q HA 0.362 4.702 4.340 -0.001 0.000 0.280 119 Q C -0.136 175.865 176.000 0.000 0.000 1.047 119 Q CA 0.281 56.080 55.803 -0.007 0.000 0.907 119 Q CB 0.765 29.410 28.738 -0.155 0.000 1.171 119 Q HN 0.831 nan 8.270 nan 0.000 0.381 120 S N 0.658 116.351 115.700 -0.012 0.000 2.651 120 S HA 0.584 5.053 4.470 -0.001 0.000 0.279 120 S C -0.470 174.119 174.600 -0.018 0.000 1.148 120 S CA -0.929 57.283 58.200 0.019 0.000 0.837 120 S CB 1.925 65.180 63.200 0.091 0.000 1.138 120 S HN 0.725 nan 8.310 nan 0.000 0.478 121 T N -1.308 113.239 114.554 -0.011 0.000 2.938 121 T HA 0.623 4.973 4.350 -0.001 0.000 0.285 121 T C 1.089 175.774 174.700 -0.026 0.000 1.028 121 T CA -0.901 61.182 62.100 -0.028 0.000 1.005 121 T CB 0.316 69.164 68.868 -0.033 0.000 1.157 121 T HN 0.338 nan 8.240 nan 0.000 0.550 122 L N 0.523 121.723 121.223 -0.039 0.000 2.083 122 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 122 L C 3.060 179.898 176.870 -0.052 0.000 1.083 122 L CA 1.217 56.023 54.840 -0.056 0.000 0.752 122 L CB -0.669 41.356 42.059 -0.057 0.000 0.899 122 L HN 0.757 nan 8.230 nan 0.000 0.433 123 S N -0.312 115.363 115.700 -0.042 0.000 2.370 123 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 123 S C 1.526 176.103 174.600 -0.038 0.000 1.033 123 S CA 1.472 59.647 58.200 -0.041 0.000 1.011 123 S CB -0.315 62.862 63.200 -0.038 0.000 0.852 123 S HN 0.470 nan 8.310 nan 0.000 0.457 124 D N 1.172 121.561 120.400 -0.019 0.000 2.123 124 D HA -0.089 4.550 4.640 -0.001 0.000 0.196 124 D C 1.910 178.237 176.300 0.044 0.000 0.992 124 D CA 0.678 54.686 54.000 0.012 0.000 0.833 124 D CB -0.470 40.359 40.800 0.049 0.000 0.954 124 D HN 0.232 nan 8.370 nan 0.000 0.455 125 L N 1.161 122.390 121.223 0.009 0.000 2.046 125 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 125 L C 2.320 179.170 176.870 -0.033 0.000 1.077 125 L CA 1.533 56.359 54.840 -0.023 0.000 0.747 125 L CB -0.392 41.560 42.059 -0.178 0.000 0.896 125 L HN -0.146 nan 8.230 nan 0.000 0.432 126 R N -1.056 119.408 120.500 -0.061 0.000 2.170 126 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 126 R C 2.037 178.278 176.300 -0.098 0.000 1.145 126 R CA 1.646 57.704 56.100 -0.070 0.000 0.984 126 R CB -0.294 29.967 30.300 -0.065 0.000 0.869 126 R HN 0.374 nan 8.270 nan 0.000 0.455 127 V N 0.135 119.970 119.914 -0.132 0.000 2.324 127 V HA -0.285 3.835 4.120 -0.001 0.000 0.250 127 V C 1.687 177.546 176.094 -0.392 0.000 1.060 127 V CA 1.894 64.036 62.300 -0.264 0.000 1.042 127 V CB -0.583 31.033 31.823 -0.346 0.000 0.650 127 V HN 0.369 nan 8.190 nan 0.000 0.450 128 Y N -1.029 119.071 120.300 -0.334 0.000 2.314 128 Y HA 0.133 4.682 4.550 -0.001 0.000 0.294 128 Y C 2.086 177.833 175.900 -0.255 0.000 1.119 128 Y CA 0.857 58.685 58.100 -0.453 0.000 1.179 128 Y CB -0.071 37.736 38.460 -1.089 0.000 1.025 128 Y HN 0.093 nan 8.280 nan 0.000 0.541 129 L N -1.662 119.550 121.223 -0.018 0.000 2.556 129 L HA 0.309 4.649 4.340 -0.001 0.000 0.226 129 L C 1.628 178.491 176.870 -0.012 0.000 1.089 129 L CA 0.424 55.273 54.840 0.015 0.000 0.864 129 L CB -0.493 41.582 42.059 0.028 0.000 1.067 129 L HN 0.398 nan 8.230 nan 0.000 0.477 130 G N 1.236 110.011 108.800 -0.041 0.000 2.611 130 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.301 130 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.301 130 G C 0.990 175.872 174.900 -0.030 0.000 1.233 130 G CA 0.584 45.659 45.100 -0.042 0.000 0.993 130 G HN 0.328 nan 8.290 nan 0.000 0.553 131 A N -0.323 122.484 122.820 -0.022 0.000 2.070 131 A HA 0.213 4.533 4.320 -0.001 0.000 0.220 131 A C 2.599 180.176 177.584 -0.011 0.000 1.159 131 A CA 3.157 55.184 52.037 -0.017 0.000 0.656 131 A CB -0.656 18.337 19.000 -0.013 0.000 0.800 131 A HN 2.212 nan 8.150 nan 0.000 0.453 132 S N -0.712 114.986 115.700 -0.003 0.000 2.650 132 S HA 0.056 4.525 4.470 -0.001 0.000 0.219 132 S C 0.487 175.087 174.600 0.001 0.000 0.960 132 S CA 0.397 58.601 58.200 0.007 0.000 0.925 132 S CB -0.910 62.305 63.200 0.025 0.000 0.775 132 S HN 0.320 nan 8.310 nan 0.000 0.525 133 T N 5.985 120.527 114.554 -0.020 0.000 2.829 133 T HA 0.266 4.615 4.350 -0.001 0.000 0.293 133 T C -2.244 172.427 174.700 -0.048 0.000 0.970 133 T CA -0.683 61.389 62.100 -0.047 0.000 1.168 133 T CB 0.533 69.364 68.868 -0.062 0.000 0.911 133 T HN 0.418 nan 8.240 nan 0.000 0.535 134 P HA 0.205 nan 4.420 nan 0.000 0.278 134 P C -0.391 176.858 177.300 -0.084 0.000 1.238 134 P CA -0.513 62.552 63.100 -0.059 0.000 0.794 134 P CB 0.656 32.320 31.700 -0.059 0.000 0.955 135 D N 2.644 123.004 120.400 -0.067 0.000 2.545 135 D HA 0.101 4.741 4.640 -0.001 0.000 0.227 135 D C -0.042 176.205 176.300 -0.087 0.000 1.150 135 D CA -0.058 53.905 54.000 -0.062 0.000 1.046 135 D CB -0.926 39.852 40.800 -0.036 0.000 1.098 135 D HN 0.229 nan 8.370 nan 0.000 0.502 136 L N 2.610 123.744 121.223 -0.149 0.000 2.453 136 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 136 L C 1.132 177.962 176.870 -0.066 0.000 1.182 136 L CA -0.055 54.627 54.840 -0.263 0.000 0.858 136 L CB 0.531 42.293 42.059 -0.495 0.000 1.120 136 L HN 0.223 nan 8.230 nan 0.000 0.474 137 Q N 0.000 119.828 119.800 0.047 0.000 2.315 137 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 137 Q CA 0.000 55.886 55.803 0.138 0.000 1.022 137 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481