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 2g2p_1_A DATA FIRST_RESID 4 DATA SEQUENCE NILSVHILNQ QTGKPAADVT VTLEKKADNG WLQLNTAKTD KDGRIKALWP DATA SEQUENCE EQTATTGDYR VVFKTGDYFK KQNLESFFPE IPVEFHINKV NEHYHVPLLL DATA SEQUENCE SQYGYSTYRG S 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.564 175.510 0.091 0.000 1.280 4 N CA 0.000 53.086 53.050 0.061 0.000 0.885 4 N CB 0.000 38.539 38.487 0.087 0.000 1.341 5 I N 0.152 120.727 120.570 0.010 0.000 3.684 5 I HA 0.330 4.500 4.170 0.000 0.000 0.304 5 I C -0.427 175.699 176.117 0.015 0.000 1.278 5 I CA 0.386 61.671 61.300 -0.025 0.000 1.272 5 I CB 0.188 38.011 38.000 -0.296 0.000 1.029 5 I HN 0.253 nan 8.210 nan 0.000 0.458 6 L N 1.017 122.285 121.223 0.075 0.000 2.441 6 L HA 0.593 4.933 4.340 0.000 0.000 0.270 6 L C -1.054 175.806 176.870 -0.015 0.000 0.973 6 L CA -0.161 54.702 54.840 0.039 0.000 0.842 6 L CB 1.937 44.146 42.059 0.251 0.000 1.239 6 L HN 0.028 nan 8.230 nan 0.000 0.406 7 S N 3.516 119.103 115.700 -0.188 0.000 2.532 7 S HA 0.926 5.396 4.470 0.000 0.000 0.301 7 S C -0.765 173.638 174.600 -0.329 0.000 1.083 7 S CA -0.489 57.554 58.200 -0.260 0.000 1.025 7 S CB 2.000 64.963 63.200 -0.395 0.000 1.056 7 S HN 0.725 nan 8.310 nan 0.000 0.494 8 V N 0.341 120.161 119.914 -0.158 0.000 3.007 8 V HA 0.826 4.946 4.120 0.000 0.000 0.311 8 V C -0.963 175.205 176.094 0.123 0.000 1.120 8 V CA -0.772 61.519 62.300 -0.015 0.000 0.980 8 V CB 1.919 33.770 31.823 0.046 0.000 1.033 8 V HN 1.124 nan 8.190 nan 0.000 0.429 9 H N 2.044 121.189 119.070 0.126 0.000 3.037 9 H HA 0.746 5.302 4.556 0.000 0.000 0.355 9 H C -2.082 173.243 175.328 -0.006 0.000 1.263 9 H CA -1.246 54.848 56.048 0.077 0.000 1.129 9 H CB 2.374 32.195 29.762 0.099 0.000 1.861 9 H HN 0.750 nan 8.280 nan 0.000 0.546 10 I N 2.507 123.147 120.570 0.117 0.000 2.466 10 I HA 0.198 4.368 4.170 0.000 0.000 0.289 10 I C -1.221 174.917 176.117 0.035 0.000 1.026 10 I CA -0.964 60.289 61.300 -0.077 0.000 1.078 10 I CB 2.241 40.113 38.000 -0.213 0.000 1.249 10 I HN 0.277 nan 8.210 nan 0.000 0.429 11 L N 6.984 128.231 121.223 0.041 0.000 2.325 11 L HA 0.469 4.809 4.340 0.000 0.000 0.281 11 L C -0.299 176.591 176.870 0.034 0.000 1.004 11 L CA -0.339 54.541 54.840 0.067 0.000 0.823 11 L CB 1.280 43.419 42.059 0.135 0.000 1.236 11 L HN 0.483 nan 8.230 nan 0.000 0.415 12 N N 3.871 122.595 118.700 0.041 0.000 2.399 12 N HA 0.071 4.811 4.740 0.000 0.000 0.259 12 N C 0.523 176.107 175.510 0.123 0.000 1.160 12 N CA 0.286 53.397 53.050 0.102 0.000 0.946 12 N CB 0.756 39.330 38.487 0.144 0.000 1.156 12 N HN 0.698 nan 8.380 nan 0.000 0.489 13 Q N 1.992 121.873 119.800 0.136 0.000 2.500 13 Q HA -0.099 4.241 4.340 0.000 0.000 0.213 13 Q C 0.819 176.894 176.000 0.125 0.000 0.974 13 Q CA 0.890 56.766 55.803 0.121 0.000 0.918 13 Q CB 0.312 29.122 28.738 0.120 0.000 0.980 13 Q HN 0.733 nan 8.270 nan 0.000 0.505 14 Q N -0.471 119.424 119.800 0.159 0.000 2.212 14 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 14 Q C 1.777 177.848 176.000 0.119 0.000 0.950 14 Q CA 1.615 57.506 55.803 0.146 0.000 0.863 14 Q CB 0.278 29.131 28.738 0.192 0.000 0.944 14 Q HN 0.386 nan 8.270 nan 0.000 0.465 15 T N -4.117 110.509 114.554 0.120 0.000 3.001 15 T HA 0.289 4.640 4.350 0.000 0.000 0.251 15 T C 1.373 176.117 174.700 0.074 0.000 1.040 15 T CA 0.385 62.541 62.100 0.093 0.000 0.985 15 T CB 0.618 69.546 68.868 0.100 0.000 1.011 15 T HN 0.355 nan 8.240 nan 0.000 0.509 16 G N 1.828 110.674 108.800 0.076 0.000 2.225 16 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 16 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 16 G C -0.170 174.761 174.900 0.052 0.000 1.024 16 G CA 0.546 45.682 45.100 0.061 0.000 0.784 16 G HN 0.702 nan 8.290 nan 0.000 0.507 17 K N -0.440 119.995 120.400 0.059 0.000 2.443 17 K HA 0.527 4.847 4.320 0.000 0.000 0.251 17 K C -2.852 173.776 176.600 0.046 0.000 0.972 17 K CA -2.355 53.960 56.287 0.047 0.000 0.833 17 K CB 2.418 34.948 32.500 0.050 0.000 1.317 17 K HN -0.094 nan 8.250 nan 0.000 0.441 18 P HA 0.020 nan 4.420 nan 0.000 0.269 18 P C -1.259 176.038 177.300 -0.004 0.000 1.215 18 P CA -0.255 62.851 63.100 0.011 0.000 0.780 18 P CB 0.537 32.239 31.700 0.004 0.000 0.898 19 A N 2.314 125.075 122.820 -0.098 0.000 2.316 19 A HA 0.584 4.904 4.320 0.000 0.000 0.311 19 A C 0.285 177.758 177.584 -0.184 0.000 1.339 19 A CA -0.379 51.496 52.037 -0.271 0.000 0.960 19 A CB -0.533 17.996 19.000 -0.786 0.000 1.152 19 A HN 0.554 nan 8.150 nan 0.000 0.547 20 A N 2.576 125.385 122.820 -0.018 0.000 2.304 20 A HA 0.593 4.913 4.320 0.000 0.000 0.301 20 A C 0.507 178.112 177.584 0.035 0.000 1.132 20 A CA 0.314 52.359 52.037 0.013 0.000 0.819 20 A CB 0.019 19.045 19.000 0.043 0.000 1.094 20 A HN 1.294 nan 8.150 nan 0.000 0.492 21 D N 0.081 120.489 120.400 0.014 0.000 2.746 21 D HA -0.134 4.506 4.640 0.000 0.000 0.236 21 D C -0.628 175.689 176.300 0.028 0.000 1.129 21 D CA 1.068 55.084 54.000 0.025 0.000 0.691 21 D CB -1.312 39.514 40.800 0.044 0.000 1.077 21 D HN 0.359 nan 8.370 nan 0.000 0.432 22 V N 0.993 120.894 119.914 -0.021 0.000 2.407 22 V HA 0.381 4.501 4.120 0.000 0.000 0.278 22 V C 1.130 177.210 176.094 -0.023 0.000 1.037 22 V CA -0.376 61.902 62.300 -0.036 0.000 0.900 22 V CB 1.742 33.474 31.823 -0.151 0.000 0.983 22 V HN 0.218 nan 8.190 nan 0.000 0.459 23 T N 4.985 119.531 114.554 -0.014 0.000 2.870 23 T HA 0.390 4.740 4.350 0.000 0.000 0.300 23 T C -0.147 174.509 174.700 -0.073 0.000 0.989 23 T CA 0.024 62.101 62.100 -0.039 0.000 1.139 23 T CB 0.776 69.625 68.868 -0.031 0.000 0.920 23 T HN 0.431 nan 8.240 nan 0.000 0.537 24 V N 4.107 123.947 119.914 -0.123 0.000 2.577 24 V HA 0.520 4.640 4.120 0.000 0.000 0.303 24 V C 0.419 176.381 176.094 -0.220 0.000 1.042 24 V CA -1.082 61.075 62.300 -0.238 0.000 0.872 24 V CB 2.050 33.674 31.823 -0.332 0.000 0.998 24 V HN 1.084 nan 8.190 nan 0.000 0.423 25 T N 2.540 116.949 114.554 -0.241 0.000 2.943 25 T HA 0.847 5.197 4.350 0.000 0.000 0.284 25 T C -0.836 173.733 174.700 -0.218 0.000 1.015 25 T CA -0.717 61.265 62.100 -0.198 0.000 1.042 25 T CB 2.026 70.793 68.868 -0.167 0.000 1.055 25 T HN 0.501 nan 8.240 nan 0.000 0.500 26 L N 0.578 121.692 121.223 -0.182 0.000 2.385 26 L HA 0.724 5.064 4.340 0.000 0.000 0.273 26 L C -0.939 175.850 176.870 -0.136 0.000 0.990 26 L CA -0.394 54.350 54.840 -0.161 0.000 0.821 26 L CB 1.861 43.795 42.059 -0.208 0.000 1.279 26 L HN 0.915 nan 8.230 nan 0.000 0.412 27 E N 3.072 123.235 120.200 -0.063 0.000 2.343 27 E HA 0.434 4.784 4.350 0.000 0.000 0.270 27 E C -1.573 175.143 176.600 0.193 0.000 0.895 27 E CA -1.012 55.406 56.400 0.029 0.000 0.767 27 E CB 2.491 32.188 29.700 -0.006 0.000 1.248 27 E HN 0.446 nan 8.360 nan 0.000 0.440 28 K N 1.909 122.396 120.400 0.143 0.000 2.159 28 K HA 0.266 4.586 4.320 0.000 0.000 0.266 28 K C -0.747 175.797 176.600 -0.093 0.000 0.975 28 K CA -0.762 55.466 56.287 -0.098 0.000 0.865 28 K CB 1.009 33.454 32.500 -0.092 0.000 1.087 28 K HN 0.165 nan 8.250 nan 0.000 0.446 29 K N 2.570 122.696 120.400 -0.458 0.000 2.379 29 K HA 0.225 4.545 4.320 0.000 0.000 0.284 29 K C -0.996 175.281 176.600 -0.538 0.000 1.044 29 K CA 0.027 55.789 56.287 -0.874 0.000 0.974 29 K CB 0.943 32.807 32.500 -1.060 0.000 0.962 29 K HN 0.620 nan 8.250 nan 0.000 0.474 30 A N 3.408 125.946 122.820 -0.470 0.000 2.261 30 A HA 0.320 4.640 4.320 0.000 0.000 0.323 30 A C 0.328 177.741 177.584 -0.284 0.000 1.107 30 A CA -0.559 51.305 52.037 -0.289 0.000 0.883 30 A CB 0.409 19.298 19.000 -0.186 0.000 1.251 30 A HN 0.844 nan 8.150 nan 0.000 0.502 31 D N -0.024 120.263 120.400 -0.189 0.000 2.116 31 D HA -0.106 4.534 4.640 0.000 0.000 0.193 31 D C -0.055 176.148 176.300 -0.162 0.000 0.998 31 D CA 1.851 55.757 54.000 -0.157 0.000 0.836 31 D CB -0.202 40.534 40.800 -0.106 0.000 0.951 31 D HN 0.588 nan 8.370 nan 0.000 0.449 32 N N -0.689 117.923 118.700 -0.147 0.000 2.354 32 N HA 0.482 5.222 4.740 0.000 0.000 0.287 32 N C 0.363 175.785 175.510 -0.146 0.000 1.016 32 N CA 0.058 53.030 53.050 -0.130 0.000 0.871 32 N CB 2.420 40.861 38.487 -0.076 0.000 1.299 32 N HN 0.115 nan 8.380 nan 0.000 0.482 33 G N 0.871 109.567 108.800 -0.173 0.000 2.575 33 G HA2 -0.287 3.674 3.960 0.000 0.000 0.267 33 G HA3 -0.287 3.674 3.960 0.000 0.000 0.267 33 G C -1.232 173.473 174.900 -0.326 0.000 1.264 33 G CA -0.075 44.958 45.100 -0.113 0.000 0.935 33 G HN 0.500 nan 8.290 nan 0.000 0.568 34 W N -1.270 119.986 121.300 -0.073 0.000 2.882 34 W HA 0.704 5.364 4.660 0.000 0.000 0.345 34 W C -0.263 176.206 176.519 -0.083 0.000 1.125 34 W CA -0.828 56.462 57.345 -0.091 0.000 1.167 34 W CB 1.675 31.080 29.460 -0.091 0.000 1.431 34 W HN 0.640 nan 8.180 nan 0.000 0.543 35 L N 1.620 122.935 121.223 0.153 0.000 2.362 35 L HA 0.493 4.833 4.340 0.000 0.000 0.275 35 L C -0.373 176.522 176.870 0.043 0.000 0.998 35 L CA -0.844 54.030 54.840 0.058 0.000 0.820 35 L CB 1.728 43.790 42.059 0.004 0.000 1.270 35 L HN 0.509 nan 8.230 nan 0.000 0.415 36 Q N 3.220 123.022 119.800 0.003 0.000 2.288 36 Q HA 0.303 4.643 4.340 0.000 0.000 0.258 36 Q C 0.090 176.046 176.000 -0.074 0.000 0.957 36 Q CA -0.047 55.732 55.803 -0.041 0.000 0.919 36 Q CB 1.089 29.795 28.738 -0.053 0.000 1.185 36 Q HN 0.932 nan 8.270 nan 0.000 0.408 37 L N 2.681 123.828 121.223 -0.126 0.000 2.316 37 L HA 0.274 4.614 4.340 0.000 0.000 0.207 37 L C 0.494 177.244 176.870 -0.201 0.000 1.070 37 L CA 0.170 54.891 54.840 -0.199 0.000 0.820 37 L CB 0.210 42.049 42.059 -0.367 0.000 0.992 37 L HN 0.577 nan 8.230 nan 0.000 0.466 38 N N -1.684 116.905 118.700 -0.185 0.000 2.859 38 N HA 0.247 4.987 4.740 0.000 0.000 0.250 38 N C -1.390 174.041 175.510 -0.132 0.000 1.341 38 N CA -0.240 52.717 53.050 -0.155 0.000 0.881 38 N CB 2.027 40.406 38.487 -0.181 0.000 1.516 38 N HN -0.196 nan 8.380 nan 0.000 0.503 39 T N 0.132 114.623 114.554 -0.105 0.000 2.912 39 T HA 0.938 5.288 4.350 0.000 0.000 0.299 39 T C -1.533 173.119 174.700 -0.080 0.000 1.052 39 T CA -0.050 61.991 62.100 -0.099 0.000 0.996 39 T CB 0.816 69.633 68.868 -0.084 0.000 1.070 39 T HN 0.723 nan 8.240 nan 0.000 0.465 40 A N 3.529 126.300 122.820 -0.083 0.000 2.568 40 A HA 0.876 5.197 4.320 0.000 0.000 0.291 40 A C -1.586 175.965 177.584 -0.055 0.000 1.159 40 A CA -0.912 51.089 52.037 -0.060 0.000 0.679 40 A CB 1.434 20.402 19.000 -0.052 0.000 1.285 40 A HN 0.746 nan 8.150 nan 0.000 0.428 41 K N 0.875 121.253 120.400 -0.037 0.000 2.316 41 K HA 0.559 4.879 4.320 0.000 0.000 0.251 41 K C -0.546 176.043 176.600 -0.018 0.000 0.934 41 K CA -0.455 55.816 56.287 -0.027 0.000 0.802 41 K CB 1.936 34.427 32.500 -0.015 0.000 1.171 41 K HN 0.884 nan 8.250 nan 0.000 0.426 42 T N -0.340 114.205 114.554 -0.015 0.000 2.928 42 T HA -0.004 4.346 4.350 0.000 0.000 0.305 42 T C 0.341 175.040 174.700 -0.002 0.000 1.035 42 T CA -0.632 61.466 62.100 -0.005 0.000 1.145 42 T CB 0.258 69.121 68.868 -0.009 0.000 0.963 42 T HN 0.612 nan 8.240 nan 0.000 0.545 43 D N 2.120 122.523 120.400 0.004 0.000 2.376 43 D HA 0.092 4.732 4.640 0.000 0.000 0.268 43 D C 1.391 177.695 176.300 0.006 0.000 1.252 43 D CA -0.688 53.315 54.000 0.005 0.000 1.041 43 D CB 0.467 41.270 40.800 0.005 0.000 1.109 43 D HN 0.692 nan 8.370 nan 0.000 0.552 44 K N -1.386 119.019 120.400 0.007 0.000 2.362 44 K HA -0.073 4.247 4.320 0.000 0.000 0.200 44 K C 0.002 176.607 176.600 0.007 0.000 1.046 44 K CA 0.977 57.270 56.287 0.010 0.000 0.952 44 K CB -0.136 32.370 32.500 0.010 0.000 0.753 44 K HN 0.215 nan 8.250 nan 0.000 0.466 45 D N 0.888 121.289 120.400 0.002 0.000 2.358 45 D HA 0.087 4.727 4.640 0.000 0.000 0.224 45 D C 0.618 176.915 176.300 -0.005 0.000 1.123 45 D CA 0.577 54.573 54.000 -0.006 0.000 0.833 45 D CB 0.697 41.489 40.800 -0.014 0.000 0.946 45 D HN 0.486 nan 8.370 nan 0.000 0.505 46 G N 1.821 110.624 108.800 0.004 0.000 2.179 46 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 46 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 46 G C 0.294 175.231 174.900 0.061 0.000 1.010 46 G CA 0.025 45.133 45.100 0.012 0.000 0.736 46 G HN 0.301 nan 8.290 nan 0.000 0.513 47 R N -0.931 119.598 120.500 0.049 0.000 2.664 47 R HA 0.727 5.068 4.340 0.000 0.000 0.286 47 R C -0.119 176.204 176.300 0.038 0.000 0.967 47 R CA -0.877 55.265 56.100 0.071 0.000 0.933 47 R CB 1.449 31.776 30.300 0.045 0.000 1.146 47 R HN 0.205 nan 8.270 nan 0.000 0.468 48 I N 2.977 123.566 120.570 0.032 0.000 2.437 48 I HA 0.183 4.354 4.170 0.000 0.000 0.279 48 I C 0.582 176.695 176.117 -0.007 0.000 1.028 48 I CA -0.378 60.923 61.300 0.002 0.000 1.142 48 I CB 1.702 39.690 38.000 -0.019 0.000 1.266 48 I HN 0.517 nan 8.210 nan 0.000 0.461 49 K N 4.078 124.478 120.400 0.001 0.000 2.217 49 K HA 0.139 4.459 4.320 0.000 0.000 0.202 49 K C 0.794 177.405 176.600 0.019 0.000 1.051 49 K CA 0.757 57.045 56.287 0.002 0.000 0.952 49 K CB 0.215 32.719 32.500 0.008 0.000 0.736 49 K HN 0.619 nan 8.250 nan 0.000 0.453 50 A N 0.989 123.824 122.820 0.025 0.000 2.943 50 A HA 0.267 4.587 4.320 0.000 0.000 0.327 50 A C 0.071 177.688 177.584 0.055 0.000 1.141 50 A CA -0.451 51.618 52.037 0.054 0.000 0.773 50 A CB 0.398 19.427 19.000 0.048 0.000 1.143 50 A HN 0.134 nan 8.150 nan 0.000 0.463 51 L N 1.066 122.330 121.223 0.067 0.000 2.416 51 L HA 0.265 4.605 4.340 0.000 0.000 0.216 51 L C 0.859 177.761 176.870 0.053 0.000 1.098 51 L CA 0.425 55.283 54.840 0.030 0.000 0.840 51 L CB -0.187 41.865 42.059 -0.011 0.000 0.981 51 L HN 0.745 nan 8.230 nan 0.000 0.462 52 W N 3.144 124.420 121.300 -0.040 0.000 2.210 52 W HA 0.173 4.833 4.660 -0.000 0.000 0.330 52 W C -1.755 174.751 176.519 -0.021 0.000 1.334 52 W CA -1.264 56.060 57.345 -0.036 0.000 1.227 52 W CB 0.561 29.997 29.460 -0.040 0.000 1.178 52 W HN 0.055 nan 8.180 nan 0.000 0.560 53 P HA -0.023 nan 4.420 nan 0.000 0.293 53 P C -0.555 176.819 177.300 0.124 0.000 1.298 53 P CA 0.308 63.380 63.100 -0.046 0.000 0.757 53 P CB 0.636 32.242 31.700 -0.157 0.000 1.262 54 E N 0.424 120.673 120.200 0.082 0.000 2.110 54 E HA 0.166 4.516 4.350 0.000 0.000 0.300 54 E C -0.253 176.418 176.600 0.117 0.000 1.278 54 E CA 0.298 56.761 56.400 0.105 0.000 1.365 54 E CB -0.356 29.381 29.700 0.060 0.000 1.283 54 E HN 0.371 nan 8.360 nan 0.000 0.490 55 Q N -0.455 119.467 119.800 0.203 0.000 2.353 55 Q HA 0.264 4.604 4.340 0.000 0.000 0.275 55 Q C -0.677 175.490 176.000 0.278 0.000 1.029 55 Q CA -0.490 55.433 55.803 0.199 0.000 0.848 55 Q CB 1.916 30.759 28.738 0.174 0.000 1.390 55 Q HN -0.003 nan 8.270 nan 0.000 0.401 56 T N 1.563 116.216 114.554 0.165 0.000 2.940 56 T HA 0.311 4.661 4.350 0.000 0.000 0.309 56 T C -0.087 174.712 174.700 0.164 0.000 1.056 56 T CA 0.128 62.289 62.100 0.101 0.000 1.137 56 T CB 0.400 69.301 68.868 0.055 0.000 0.976 56 T HN 0.590 nan 8.240 nan 0.000 0.547 57 A N 3.071 125.883 122.820 -0.014 0.000 2.302 57 A HA 0.652 4.973 4.320 0.000 0.000 0.285 57 A C 0.706 178.321 177.584 0.051 0.000 1.105 57 A CA -0.670 51.360 52.037 -0.011 0.000 0.816 57 A CB 0.375 18.985 19.000 -0.650 0.000 1.067 57 A HN 0.877 nan 8.150 nan 0.000 0.489 58 T N -1.274 113.389 114.554 0.182 0.000 2.924 58 T HA 0.642 4.992 4.350 0.000 0.000 0.291 58 T C 0.211 175.014 174.700 0.172 0.000 1.045 58 T CA 0.014 62.198 62.100 0.139 0.000 1.015 58 T CB 0.928 69.879 68.868 0.139 0.000 1.103 58 T HN 1.158 nan 8.240 nan 0.000 0.496 59 T N -0.552 114.060 114.554 0.097 0.000 2.946 59 T HA 0.541 4.891 4.350 0.000 0.000 0.311 59 T C 0.825 175.617 174.700 0.153 0.000 1.063 59 T CA 0.206 62.360 62.100 0.090 0.000 1.139 59 T CB -0.070 68.840 68.868 0.071 0.000 0.994 59 T HN 1.806 nan 8.240 nan 0.000 0.547 60 G N 1.767 110.690 108.800 0.205 0.000 2.362 60 G HA2 0.294 4.254 3.960 0.000 0.000 0.288 60 G HA3 0.294 4.254 3.960 0.000 0.000 0.288 60 G C -2.004 172.988 174.900 0.154 0.000 1.305 60 G CA -0.919 44.274 45.100 0.156 0.000 0.910 60 G HN 0.768 nan 8.290 nan 0.000 0.518 61 D N 0.115 120.433 120.400 -0.137 0.000 2.210 61 D HA 0.681 5.321 4.640 0.000 0.000 0.249 61 D C -0.610 175.396 176.300 -0.490 0.000 1.062 61 D CA 0.529 54.437 54.000 -0.152 0.000 0.891 61 D CB 1.229 41.943 40.800 -0.143 0.000 1.186 61 D HN 0.333 nan 8.370 nan 0.000 0.432 62 Y N -0.061 120.090 120.300 -0.247 0.000 2.665 62 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 62 Y C 0.219 175.982 175.900 -0.228 0.000 1.085 62 Y CA -1.186 56.765 58.100 -0.249 0.000 1.096 62 Y CB 2.097 40.207 38.460 -0.583 0.000 1.301 62 Y HN 0.098 nan 8.280 nan 0.000 0.493 63 R N 1.347 121.858 120.500 0.019 0.000 2.515 63 R HA 0.660 5.000 4.340 0.000 0.000 0.291 63 R C -2.078 174.193 176.300 -0.049 0.000 1.046 63 R CA -0.717 55.310 56.100 -0.121 0.000 0.914 63 R CB 1.469 31.362 30.300 -0.679 0.000 1.191 63 R HN 0.581 nan 8.270 nan 0.000 0.435 64 V N 1.410 121.352 119.914 0.047 0.000 2.532 64 V HA 0.740 4.860 4.120 0.000 0.000 0.295 64 V C -0.523 175.392 176.094 -0.298 0.000 1.041 64 V CA -0.616 61.576 62.300 -0.180 0.000 0.926 64 V CB 1.802 33.442 31.823 -0.305 0.000 0.992 64 V HN 0.406 nan 8.190 nan 0.000 0.457 65 V N 4.642 124.325 119.914 -0.386 0.000 2.409 65 V HA 0.472 4.592 4.120 0.000 0.000 0.290 65 V C -0.703 175.204 176.094 -0.312 0.000 1.017 65 V CA -0.219 61.916 62.300 -0.275 0.000 0.841 65 V CB 1.200 32.899 31.823 -0.206 0.000 1.003 65 V HN 0.784 nan 8.190 nan 0.000 0.426 66 F N 4.253 124.110 119.950 -0.155 0.000 2.411 66 F HA 0.437 4.964 4.527 0.001 0.000 0.355 66 F C 1.122 176.842 175.800 -0.133 0.000 1.117 66 F CA -0.698 57.207 58.000 -0.158 0.000 1.139 66 F CB 1.125 39.999 39.000 -0.209 0.000 1.120 66 F HN 0.246 nan 8.300 nan 0.000 0.493 67 K N 2.907 123.336 120.400 0.048 0.000 2.278 67 K HA 0.076 4.396 4.320 0.000 0.000 0.237 67 K C 1.124 177.765 176.600 0.068 0.000 1.229 67 K CA 0.054 56.362 56.287 0.035 0.000 1.155 67 K CB -0.349 32.156 32.500 0.008 0.000 1.590 67 K HN 0.720 nan 8.250 nan 0.000 0.290 68 T N -3.460 111.145 114.554 0.084 0.000 3.067 68 T HA -0.025 4.325 4.350 0.000 0.000 0.261 68 T C 1.919 176.778 174.700 0.265 0.000 1.110 68 T CA 0.687 62.858 62.100 0.119 0.000 1.113 68 T CB 0.173 69.091 68.868 0.084 0.000 0.917 68 T HN 0.354 nan 8.240 nan 0.000 0.499 69 G N 1.796 110.730 108.800 0.222 0.000 2.402 69 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 69 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 69 G C 1.343 176.352 174.900 0.181 0.000 1.162 69 G CA 0.790 46.025 45.100 0.225 0.000 0.777 69 G HN 0.419 nan 8.290 nan 0.000 0.539 70 D N -0.334 120.143 120.400 0.129 0.000 2.123 70 D HA -0.152 4.488 4.640 0.000 0.000 0.196 70 D C 1.952 178.310 176.300 0.097 0.000 0.992 70 D CA 1.094 55.150 54.000 0.094 0.000 0.833 70 D CB -0.290 40.552 40.800 0.071 0.000 0.954 70 D HN 0.416 nan 8.370 nan 0.000 0.455 71 Y N 0.751 121.033 120.300 -0.031 0.000 2.145 71 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 71 Y C 2.078 177.900 175.900 -0.130 0.000 1.145 71 Y CA 1.451 59.473 58.100 -0.129 0.000 1.148 71 Y CB -0.636 37.669 38.460 -0.258 0.000 0.981 71 Y HN -0.186 nan 8.280 nan 0.000 0.507 72 F N 0.925 120.822 119.950 -0.089 0.000 2.186 72 F HA -0.078 4.450 4.527 0.000 0.000 0.299 72 F C 2.519 178.242 175.800 -0.127 0.000 1.090 72 F CA 1.822 59.718 58.000 -0.174 0.000 1.307 72 F CB -0.691 38.298 39.000 -0.018 0.000 1.019 72 F HN 0.044 nan 8.300 nan 0.000 0.489 73 K N 0.776 121.242 120.400 0.111 0.000 2.097 73 K HA -0.183 4.137 4.320 0.000 0.000 0.206 73 K C 1.880 178.485 176.600 0.008 0.000 1.049 73 K CA 1.413 57.735 56.287 0.058 0.000 0.933 73 K CB -0.063 32.471 32.500 0.056 0.000 0.717 73 K HN 0.101 nan 8.250 nan 0.000 0.442 74 K N 0.260 120.640 120.400 -0.034 0.000 2.283 74 K HA -0.103 4.217 4.320 0.000 0.000 0.202 74 K C 1.683 178.238 176.600 -0.076 0.000 1.048 74 K CA 1.203 57.457 56.287 -0.055 0.000 0.948 74 K CB 0.139 32.595 32.500 -0.072 0.000 0.742 74 K HN 0.270 nan 8.250 nan 0.000 0.458 75 Q N 0.286 120.024 119.800 -0.103 0.000 2.365 75 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 75 Q C -0.525 175.470 176.000 -0.009 0.000 0.929 75 Q CA -0.179 55.580 55.803 -0.073 0.000 0.948 75 Q CB 0.312 28.986 28.738 -0.107 0.000 1.043 75 Q HN 0.212 nan 8.270 nan 0.000 0.505 76 N N 0.341 119.043 118.700 0.003 0.000 2.735 76 N HA -0.175 4.565 4.740 0.000 0.000 0.248 76 N C -1.533 173.995 175.510 0.030 0.000 1.083 76 N CA 0.870 53.930 53.050 0.017 0.000 0.703 76 N CB -1.221 37.273 38.487 0.011 0.000 1.005 76 N HN 0.245 nan 8.380 nan 0.000 0.550 77 L N -0.096 121.157 121.223 0.051 0.000 2.365 77 L HA 0.408 4.748 4.340 0.000 0.000 0.273 77 L C 0.673 177.546 176.870 0.004 0.000 1.000 77 L CA -0.778 54.084 54.840 0.038 0.000 0.819 77 L CB 1.877 43.985 42.059 0.082 0.000 1.284 77 L HN 0.043 nan 8.230 nan 0.000 0.418 78 E N 1.153 121.328 120.200 -0.042 0.000 2.319 78 E HA 0.438 4.788 4.350 0.000 0.000 0.268 78 E C -0.783 175.622 176.600 -0.326 0.000 1.050 78 E CA -0.268 56.088 56.400 -0.073 0.000 0.878 78 E CB 2.006 31.728 29.700 0.037 0.000 1.066 78 E HN 0.411 nan 8.360 nan 0.000 0.406 79 S N 1.089 116.572 115.700 -0.361 0.000 2.564 79 S HA 0.220 4.690 4.470 0.000 0.000 0.274 79 S C -0.122 174.178 174.600 -0.500 0.000 1.124 79 S CA -0.671 57.134 58.200 -0.659 0.000 0.869 79 S CB 0.763 63.775 63.200 -0.314 0.000 1.105 79 S HN 0.526 nan 8.310 nan 0.000 0.472 80 F N 2.890 122.225 119.950 -1.025 0.000 2.171 80 F HA 0.262 4.789 4.527 0.000 0.000 0.300 80 F C 0.028 175.466 175.800 -0.604 0.000 1.090 80 F CA 0.598 58.127 58.000 -0.785 0.000 1.293 80 F CB -0.140 38.172 39.000 -1.147 0.000 1.013 80 F HN 0.523 nan 8.300 nan 0.000 0.486 81 F N 1.299 121.251 119.950 0.004 0.000 2.427 81 F HA 0.360 4.887 4.527 0.000 0.000 0.346 81 F C -1.205 174.581 175.800 -0.023 0.000 1.120 81 F CA -2.818 55.155 58.000 -0.046 0.000 1.033 81 F CB 0.035 39.058 39.000 0.039 0.000 1.126 81 F HN -0.277 nan 8.300 nan 0.000 0.462 82 P HA -0.101 nan 4.420 nan 0.000 0.219 82 P C -0.430 176.926 177.300 0.093 0.000 1.150 82 P CA 1.304 64.447 63.100 0.073 0.000 0.814 82 P CB 0.408 32.124 31.700 0.028 0.000 0.787 83 E N -1.450 118.806 120.200 0.094 0.000 2.429 83 E HA 0.551 4.901 4.350 0.000 0.000 0.280 83 E C -1.386 175.205 176.600 -0.014 0.000 1.068 83 E CA -0.965 55.462 56.400 0.044 0.000 0.837 83 E CB 0.697 30.400 29.700 0.005 0.000 1.357 83 E HN -0.177 nan 8.360 nan 0.000 0.455 84 I N 1.629 122.148 120.570 -0.085 0.000 2.493 84 I HA 0.319 4.489 4.170 0.000 0.000 0.279 84 I C -2.476 173.605 176.117 -0.059 0.000 1.045 84 I CA -2.164 58.989 61.300 -0.246 0.000 1.106 84 I CB 2.003 39.599 38.000 -0.674 0.000 1.216 84 I HN 0.298 nan 8.210 nan 0.000 0.459 85 P HA 0.249 nan 4.420 nan 0.000 0.285 85 P C -0.785 176.543 177.300 0.047 0.000 1.259 85 P CA -0.306 62.771 63.100 -0.038 0.000 0.794 85 P CB 1.980 33.626 31.700 -0.090 0.000 0.940 86 V N 3.475 123.447 119.914 0.096 0.000 2.443 86 V HA 0.267 4.387 4.120 0.000 0.000 0.293 86 V C 0.266 176.500 176.094 0.234 0.000 1.021 86 V CA -0.532 61.883 62.300 0.191 0.000 0.848 86 V CB 1.497 33.487 31.823 0.279 0.000 0.998 86 V HN 0.482 nan 8.190 nan 0.000 0.424 87 E N 4.682 125.014 120.200 0.219 0.000 2.197 87 E HA 0.642 4.992 4.350 0.000 0.000 0.281 87 E C -1.092 175.718 176.600 0.349 0.000 0.995 87 E CA -0.276 56.261 56.400 0.228 0.000 0.808 87 E CB 1.844 31.667 29.700 0.204 0.000 1.093 87 E HN 0.620 nan 8.360 nan 0.000 0.394 88 F N -0.071 120.010 119.950 0.219 0.000 2.664 88 F HA 0.533 5.060 4.527 0.000 0.000 0.317 88 F C -0.966 175.010 175.800 0.292 0.000 1.108 88 F CA -1.334 56.799 58.000 0.221 0.000 0.957 88 F CB 1.136 40.238 39.000 0.171 0.000 1.365 88 F HN 0.322 nan 8.300 nan 0.000 0.475 89 H N 1.623 120.846 119.070 0.255 0.000 2.539 89 H HA 0.597 5.153 4.556 0.000 0.000 0.332 89 H C -1.391 174.039 175.328 0.171 0.000 1.031 89 H CA -1.103 55.033 56.048 0.147 0.000 1.206 89 H CB 1.161 31.005 29.762 0.136 0.000 1.446 89 H HN 0.759 nan 8.280 nan 0.000 0.496 90 I N 6.064 126.474 120.570 -0.266 0.000 2.325 90 I HA 0.102 4.272 4.170 0.000 0.000 0.291 90 I C 0.932 176.706 176.117 -0.572 0.000 1.019 90 I CA -0.290 60.721 61.300 -0.482 0.000 1.302 90 I CB 0.965 38.642 38.000 -0.538 0.000 1.401 90 I HN 0.766 nan 8.210 nan 0.000 0.485 91 N N 6.720 125.208 118.700 -0.354 0.000 2.511 91 N HA 0.027 4.767 4.740 0.000 0.000 0.190 91 N C 0.179 175.685 175.510 -0.007 0.000 1.037 91 N CA 0.179 53.110 53.050 -0.198 0.000 0.895 91 N CB 0.333 38.783 38.487 -0.061 0.000 1.149 91 N HN 0.371 nan 8.380 nan 0.000 0.437 92 K N 1.852 122.301 120.400 0.083 0.000 2.248 92 K HA 0.216 4.536 4.320 0.000 0.000 0.281 92 K C 1.134 177.791 176.600 0.096 0.000 1.054 92 K CA -0.270 56.060 56.287 0.071 0.000 0.903 92 K CB 2.565 35.095 32.500 0.050 0.000 1.077 92 K HN 0.078 nan 8.250 nan 0.000 0.474 93 V N -0.182 119.743 119.914 0.019 0.000 2.871 93 V HA -0.095 4.025 4.120 0.000 0.000 0.256 93 V C 0.716 176.775 176.094 -0.058 0.000 1.082 93 V CA 1.056 63.330 62.300 -0.044 0.000 1.105 93 V CB -0.315 31.471 31.823 -0.061 0.000 0.713 93 V HN 0.598 nan 8.190 nan 0.000 0.473 94 N N 0.514 119.201 118.700 -0.021 0.000 2.251 94 N HA 0.237 4.977 4.740 0.000 0.000 0.217 94 N C 0.237 175.734 175.510 -0.021 0.000 1.124 94 N CA 0.121 53.151 53.050 -0.034 0.000 0.843 94 N CB 0.301 38.771 38.487 -0.028 0.000 1.024 94 N HN 0.740 nan 8.380 nan 0.000 0.501 95 E N -0.283 119.917 120.200 0.000 0.000 2.283 95 E HA 0.098 4.448 4.350 0.000 0.000 0.267 95 E C -0.739 175.786 176.600 -0.125 0.000 1.045 95 E CA -0.650 55.687 56.400 -0.105 0.000 0.884 95 E CB 0.888 30.445 29.700 -0.239 0.000 1.106 95 E HN 0.177 nan 8.360 nan 0.000 0.408 96 H N 1.819 120.723 119.070 -0.277 0.000 2.668 96 H HA 0.205 4.761 4.556 0.000 0.000 0.303 96 H C -1.618 173.487 175.328 -0.372 0.000 1.074 96 H CA -0.006 55.923 56.048 -0.199 0.000 1.406 96 H CB 0.058 29.754 29.762 -0.110 0.000 1.442 96 H HN 0.324 nan 8.280 nan 0.000 0.482 97 Y N 3.662 123.649 120.300 -0.522 0.000 2.352 97 Y HA 0.269 4.819 4.550 0.000 0.000 0.339 97 Y C -0.184 175.345 175.900 -0.618 0.000 0.992 97 Y CA -0.641 57.190 58.100 -0.449 0.000 1.100 97 Y CB 1.298 39.575 38.460 -0.304 0.000 1.192 97 Y HN 0.739 nan 8.280 nan 0.000 0.458 98 H N 1.944 120.775 119.070 -0.399 0.000 2.823 98 H HA 0.631 5.187 4.556 0.000 0.000 0.332 98 H C -1.699 173.463 175.328 -0.276 0.000 0.980 98 H CA -0.732 55.132 56.048 -0.306 0.000 1.286 98 H CB 1.070 30.727 29.762 -0.176 0.000 1.541 98 H HN 0.488 nan 8.280 nan 0.000 0.521 99 V N 7.917 127.797 119.914 -0.058 0.000 2.266 99 V HA 0.265 4.385 4.120 0.000 0.000 0.271 99 V C -2.361 173.638 176.094 -0.157 0.000 1.032 99 V CA -1.551 60.652 62.300 -0.161 0.000 0.806 99 V CB 0.548 32.244 31.823 -0.211 0.000 1.052 99 V HN 0.700 nan 8.190 nan 0.000 0.449 100 P HA 0.433 nan 4.420 nan 0.000 0.279 100 P C -0.929 175.990 177.300 -0.636 0.000 1.252 100 P CA -0.574 62.056 63.100 -0.783 0.000 0.811 100 P CB 1.237 32.254 31.700 -1.138 0.000 1.035 101 L N 2.618 123.468 121.223 -0.621 0.000 2.376 101 L HA 0.419 4.759 4.340 0.000 0.000 0.275 101 L C -1.400 175.297 176.870 -0.289 0.000 0.987 101 L CA -0.378 54.121 54.840 -0.568 0.000 0.828 101 L CB 0.913 42.292 42.059 -1.134 0.000 1.249 101 L HN 0.173 nan 8.230 nan 0.000 0.409 102 L N 6.034 127.199 121.223 -0.097 0.000 2.262 102 L HA 0.489 4.830 4.340 0.000 0.000 0.288 102 L C -0.758 176.146 176.870 0.057 0.000 1.035 102 L CA -0.554 54.302 54.840 0.027 0.000 0.820 102 L CB 1.332 43.457 42.059 0.110 0.000 1.204 102 L HN 0.492 nan 8.230 nan 0.000 0.424 103 L N 3.001 124.259 121.223 0.058 0.000 2.329 103 L HA 0.678 5.019 4.340 0.000 0.000 0.279 103 L C -0.293 176.741 176.870 0.273 0.000 1.014 103 L CA 0.425 55.349 54.840 0.139 0.000 0.814 103 L CB 1.971 44.052 42.059 0.036 0.000 1.257 103 L HN 0.534 nan 8.230 nan 0.000 0.424 104 S N 2.101 118.012 115.700 0.350 0.000 2.661 104 S HA 0.370 4.840 4.470 0.000 0.000 0.285 104 S C 0.368 175.130 174.600 0.271 0.000 1.138 104 S CA -0.624 57.777 58.200 0.336 0.000 0.855 104 S CB 1.928 65.272 63.200 0.240 0.000 1.136 104 S HN 0.700 nan 8.310 nan 0.000 0.484 105 Q N -0.388 119.365 119.800 -0.077 0.000 2.124 105 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 105 Q C 0.002 175.705 176.000 -0.495 0.000 0.977 105 Q CA 1.707 57.136 55.803 -0.623 0.000 0.850 105 Q CB -0.098 28.240 28.738 -0.667 0.000 0.901 105 Q HN 0.690 nan 8.270 nan 0.000 0.429 106 Y N -1.464 118.870 120.300 0.056 0.000 2.719 106 Y HA 0.449 5.000 4.550 0.000 0.000 0.251 106 Y C 0.327 176.372 175.900 0.241 0.000 1.159 106 Y CA -0.424 57.672 58.100 -0.006 0.000 1.166 106 Y CB 1.655 40.001 38.460 -0.189 0.000 1.219 106 Y HN -0.047 nan 8.280 nan 0.000 0.551 107 G N -0.038 109.106 108.800 0.573 0.000 2.667 107 G HA2 0.507 4.468 3.960 0.000 0.000 0.294 107 G HA3 0.507 4.468 3.960 0.000 0.000 0.294 107 G C -2.011 173.139 174.900 0.416 0.000 1.467 107 G CA -0.768 44.605 45.100 0.455 0.000 0.852 107 G HN 0.046 nan 8.290 nan 0.000 0.521 108 Y N -1.431 118.929 120.300 0.099 0.000 2.656 108 Y HA 0.847 5.398 4.550 0.000 0.000 0.334 108 Y C -0.575 175.313 175.900 -0.020 0.000 1.179 108 Y CA -1.422 56.669 58.100 -0.016 0.000 1.050 108 Y CB 1.241 39.599 38.460 -0.170 0.000 1.308 108 Y HN 0.596 nan 8.280 nan 0.000 0.456 109 S N 0.746 116.539 115.700 0.155 0.000 2.548 109 S HA 0.787 5.257 4.470 0.000 0.000 0.286 109 S C -1.107 173.592 174.600 0.165 0.000 1.098 109 S CA -0.696 57.573 58.200 0.114 0.000 0.930 109 S CB 2.058 65.328 63.200 0.117 0.000 1.070 109 S HN 0.892 nan 8.310 nan 0.000 0.480 110 T N 1.332 115.984 114.554 0.163 0.000 2.864 110 T HA 0.822 5.172 4.350 0.000 0.000 0.299 110 T C -2.046 172.763 174.700 0.182 0.000 1.166 110 T CA -0.534 61.602 62.100 0.059 0.000 1.007 110 T CB 1.012 69.891 68.868 0.018 0.000 1.219 110 T HN 0.701 nan 8.240 nan 0.000 0.506 111 Y N -0.483 119.815 120.300 -0.004 0.000 2.788 111 Y HA 0.628 5.178 4.550 0.000 0.000 0.335 111 Y C -0.759 175.137 175.900 -0.006 0.000 1.287 111 Y CA -1.466 56.636 58.100 0.003 0.000 1.068 111 Y CB 0.870 39.322 38.460 -0.012 0.000 1.340 111 Y HN 0.625 nan 8.280 nan 0.000 0.449 112 R N 1.625 122.241 120.500 0.193 0.000 2.220 112 R HA 0.507 4.847 4.340 0.000 0.000 0.340 112 R C 0.232 176.643 176.300 0.185 0.000 1.076 112 R CA 0.068 56.226 56.100 0.097 0.000 0.920 112 R CB 0.189 30.549 30.300 0.101 0.000 1.062 112 R HN 1.013 nan 8.270 nan 0.000 0.469 113 G N 1.944 110.752 108.800 0.014 0.000 2.621 113 G HA2 0.115 4.075 3.960 0.000 0.000 0.271 113 G HA3 0.115 4.075 3.960 0.000 0.000 0.271 113 G C -0.412 174.489 174.900 0.001 0.000 1.236 113 G CA -0.570 44.533 45.100 0.005 0.000 0.958 113 G HN 0.611 nan 8.290 nan 0.000 0.512 114 S N 0.000 115.687 115.700 -0.021 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.234 58.200 0.057 0.000 1.107 114 S CB 0.000 63.223 63.200 0.038 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517