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_B 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 0.000 175.578 175.510 0.114 0.000 1.280 4 N CA 0.000 53.097 53.050 0.078 0.000 0.885 4 N CB 0.000 38.550 38.487 0.106 0.000 1.341 5 I N 0.230 120.816 120.570 0.027 0.000 3.684 5 I HA 0.325 4.496 4.170 0.000 0.000 0.304 5 I C -0.181 175.936 176.117 0.001 0.000 1.278 5 I CA 0.297 61.606 61.300 0.016 0.000 1.272 5 I CB 0.159 38.037 38.000 -0.204 0.000 1.029 5 I HN 0.247 nan 8.210 nan 0.000 0.458 6 L N 0.920 122.176 121.223 0.054 0.000 2.439 6 L HA 0.638 4.978 4.340 0.000 0.000 0.270 6 L C -0.953 175.900 176.870 -0.027 0.000 0.972 6 L CA -0.188 54.663 54.840 0.018 0.000 0.836 6 L CB 1.930 44.136 42.059 0.245 0.000 1.255 6 L HN 0.058 nan 8.230 nan 0.000 0.404 7 S N 3.475 119.054 115.700 -0.202 0.000 2.566 7 S HA 0.947 5.417 4.470 0.000 0.000 0.298 7 S C -0.807 173.667 174.600 -0.210 0.000 1.083 7 S CA -0.448 57.613 58.200 -0.231 0.000 0.978 7 S CB 2.109 65.057 63.200 -0.420 0.000 1.073 7 S HN 0.786 nan 8.310 nan 0.000 0.491 8 V N -0.263 119.620 119.914 -0.051 0.000 3.114 8 V HA 0.834 4.954 4.120 0.000 0.000 0.308 8 V C -1.154 175.072 176.094 0.220 0.000 1.168 8 V CA -0.803 61.564 62.300 0.111 0.000 1.015 8 V CB 1.997 33.911 31.823 0.151 0.000 1.050 8 V HN 1.144 nan 8.190 nan 0.000 0.433 9 H N 1.670 120.831 119.070 0.151 0.000 3.017 9 H HA 0.738 5.294 4.556 0.000 0.000 0.346 9 H C -2.033 173.277 175.328 -0.031 0.000 1.286 9 H CA -1.235 54.859 56.048 0.077 0.000 1.120 9 H CB 2.239 32.058 29.762 0.094 0.000 1.860 9 H HN 0.777 nan 8.280 nan 0.000 0.542 10 I N 2.378 122.948 120.570 0.000 0.000 2.466 10 I HA 0.222 4.392 4.170 0.000 0.000 0.289 10 I C -1.026 175.073 176.117 -0.030 0.000 1.026 10 I CA -0.900 60.295 61.300 -0.174 0.000 1.078 10 I CB 2.262 40.106 38.000 -0.260 0.000 1.249 10 I HN 0.300 nan 8.210 nan 0.000 0.429 11 L N 6.873 128.083 121.223 -0.023 0.000 2.313 11 L HA 0.471 4.812 4.340 0.000 0.000 0.283 11 L C -0.152 176.733 176.870 0.024 0.000 1.013 11 L CA -0.149 54.718 54.840 0.045 0.000 0.816 11 L CB 1.250 43.376 42.059 0.112 0.000 1.236 11 L HN 0.491 nan 8.230 nan 0.000 0.419 12 N N 3.710 122.440 118.700 0.049 0.000 2.402 12 N HA 0.082 4.822 4.740 0.000 0.000 0.252 12 N C 0.376 175.966 175.510 0.134 0.000 1.118 12 N CA 0.190 53.312 53.050 0.122 0.000 0.945 12 N CB 0.900 39.491 38.487 0.173 0.000 1.147 12 N HN 0.755 nan 8.380 nan 0.000 0.495 13 Q N 2.010 121.897 119.800 0.145 0.000 2.488 13 Q HA -0.075 4.265 4.340 0.000 0.000 0.211 13 Q C 0.857 176.932 176.000 0.124 0.000 0.967 13 Q CA 0.844 56.720 55.803 0.122 0.000 0.926 13 Q CB 0.282 29.091 28.738 0.118 0.000 0.992 13 Q HN 0.707 nan 8.270 nan 0.000 0.506 14 Q N -0.138 119.757 119.800 0.159 0.000 2.302 14 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 14 Q C 1.729 177.799 176.000 0.117 0.000 0.936 14 Q CA 1.570 57.457 55.803 0.141 0.000 0.886 14 Q CB 0.398 29.243 28.738 0.178 0.000 0.986 14 Q HN 0.420 nan 8.270 nan 0.000 0.487 15 T N -4.252 110.376 114.554 0.124 0.000 3.001 15 T HA 0.284 4.635 4.350 0.000 0.000 0.251 15 T C 1.365 176.113 174.700 0.079 0.000 1.040 15 T CA 0.397 62.555 62.100 0.098 0.000 0.985 15 T CB 0.655 69.589 68.868 0.110 0.000 1.011 15 T HN 0.335 nan 8.240 nan 0.000 0.509 16 G N 1.790 110.638 108.800 0.081 0.000 2.225 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 16 G C -0.186 174.751 174.900 0.061 0.000 1.024 16 G CA 0.567 45.706 45.100 0.066 0.000 0.784 16 G HN 0.718 nan 8.290 nan 0.000 0.507 17 K N -0.416 120.025 120.400 0.070 0.000 2.443 17 K HA 0.543 4.864 4.320 0.000 0.000 0.251 17 K C -2.821 173.815 176.600 0.060 0.000 0.972 17 K CA -2.419 53.904 56.287 0.060 0.000 0.833 17 K CB 2.335 34.872 32.500 0.062 0.000 1.317 17 K HN -0.098 nan 8.250 nan 0.000 0.441 18 P HA -0.019 nan 4.420 nan 0.000 0.268 18 P C -1.248 176.053 177.300 0.002 0.000 1.208 18 P CA -0.194 62.923 63.100 0.027 0.000 0.777 18 P CB 0.477 32.190 31.700 0.022 0.000 0.875 19 A N 2.034 124.797 122.820 -0.095 0.000 2.294 19 A HA 0.604 4.925 4.320 0.000 0.000 0.316 19 A C 0.217 177.664 177.584 -0.229 0.000 1.359 19 A CA -0.384 51.481 52.037 -0.286 0.000 0.956 19 A CB -0.401 18.157 19.000 -0.737 0.000 1.155 19 A HN 0.551 nan 8.150 nan 0.000 0.544 20 A N 2.384 125.166 122.820 -0.064 0.000 2.293 20 A HA 0.615 4.936 4.320 0.000 0.000 0.302 20 A C 0.546 178.133 177.584 0.004 0.000 1.119 20 A CA 0.275 52.304 52.037 -0.014 0.000 0.823 20 A CB 0.107 19.127 19.000 0.034 0.000 1.097 20 A HN 1.203 nan 8.150 nan 0.000 0.491 21 D N -0.416 119.984 120.400 -0.001 0.000 2.800 21 D HA -0.136 4.504 4.640 0.000 0.000 0.232 21 D C -0.523 175.784 176.300 0.011 0.000 1.137 21 D CA 1.161 55.172 54.000 0.017 0.000 0.718 21 D CB -1.343 39.484 40.800 0.046 0.000 1.084 21 D HN 0.351 nan 8.370 nan 0.000 0.432 22 V N 1.007 120.889 119.914 -0.053 0.000 2.406 22 V HA 0.327 4.447 4.120 0.000 0.000 0.272 22 V C 1.148 177.219 176.094 -0.037 0.000 1.043 22 V CA -0.349 61.909 62.300 -0.071 0.000 0.915 22 V CB 1.647 33.352 31.823 -0.196 0.000 0.988 22 V HN 0.183 nan 8.190 nan 0.000 0.466 23 T N 5.090 119.629 114.554 -0.024 0.000 2.916 23 T HA 0.370 4.720 4.350 0.000 0.000 0.303 23 T C -0.114 174.543 174.700 -0.072 0.000 1.025 23 T CA 0.041 62.116 62.100 -0.041 0.000 1.142 23 T CB 0.795 69.643 68.868 -0.033 0.000 0.947 23 T HN 0.437 nan 8.240 nan 0.000 0.544 24 V N 3.993 123.838 119.914 -0.116 0.000 2.577 24 V HA 0.490 4.610 4.120 0.000 0.000 0.303 24 V C 0.411 176.380 176.094 -0.209 0.000 1.042 24 V CA -1.095 61.070 62.300 -0.224 0.000 0.872 24 V CB 2.030 33.671 31.823 -0.303 0.000 0.998 24 V HN 1.092 nan 8.190 nan 0.000 0.423 25 T N 2.575 116.994 114.554 -0.226 0.000 2.943 25 T HA 0.822 5.172 4.350 0.000 0.000 0.284 25 T C -0.802 173.777 174.700 -0.200 0.000 1.015 25 T CA -0.683 61.309 62.100 -0.181 0.000 1.042 25 T CB 1.955 70.736 68.868 -0.146 0.000 1.055 25 T HN 0.484 nan 8.240 nan 0.000 0.500 26 L N 1.005 122.131 121.223 -0.162 0.000 2.356 26 L HA 0.691 5.031 4.340 0.000 0.000 0.277 26 L C -0.792 176.018 176.870 -0.100 0.000 0.996 26 L CA -0.339 54.418 54.840 -0.138 0.000 0.822 26 L CB 1.607 43.551 42.059 -0.191 0.000 1.256 26 L HN 0.897 nan 8.230 nan 0.000 0.413 27 E N 3.317 123.506 120.200 -0.018 0.000 2.336 27 E HA 0.471 4.822 4.350 0.000 0.000 0.267 27 E C -1.508 175.226 176.600 0.222 0.000 0.906 27 E CA -1.036 55.414 56.400 0.083 0.000 0.781 27 E CB 2.429 32.206 29.700 0.129 0.000 1.261 27 E HN 0.443 nan 8.360 nan 0.000 0.436 28 K N 1.753 122.232 120.400 0.132 0.000 2.164 28 K HA 0.282 4.602 4.320 0.000 0.000 0.258 28 K C -0.819 175.638 176.600 -0.237 0.000 0.951 28 K CA -0.687 55.517 56.287 -0.139 0.000 0.844 28 K CB 1.303 33.700 32.500 -0.173 0.000 1.099 28 K HN 0.305 nan 8.250 nan 0.000 0.435 29 K N 1.994 122.018 120.400 -0.628 0.000 2.298 29 K HA 0.352 4.672 4.320 0.000 0.000 0.280 29 K C -1.489 174.739 176.600 -0.620 0.000 1.032 29 K CA -0.138 55.508 56.287 -1.069 0.000 0.958 29 K CB 0.974 32.695 32.500 -1.299 0.000 0.978 29 K HN 0.630 nan 8.250 nan 0.000 0.472 30 A N 4.037 126.528 122.820 -0.550 0.000 2.491 30 A HA 0.305 4.625 4.320 0.000 0.000 0.293 30 A C -1.209 176.200 177.584 -0.292 0.000 1.047 30 A CA -0.722 51.116 52.037 -0.332 0.000 0.735 30 A CB 0.851 19.716 19.000 -0.226 0.000 1.281 30 A HN 0.901 nan 8.150 nan 0.000 0.398 31 D N 2.624 122.889 120.400 -0.226 0.000 2.686 31 D HA -0.210 4.430 4.640 0.000 0.000 0.235 31 D C 0.569 176.764 176.300 -0.175 0.000 1.160 31 D CA 1.899 55.798 54.000 -0.167 0.000 0.645 31 D CB -0.902 39.826 40.800 -0.120 0.000 1.039 31 D HN 0.867 nan 8.370 nan 0.000 0.423 32 N N -3.212 115.349 118.700 -0.233 0.000 2.936 32 N HA -0.176 4.564 4.740 0.000 0.000 0.236 32 N C 0.822 176.207 175.510 -0.209 0.000 0.930 32 N CA 1.760 54.694 53.050 -0.194 0.000 0.966 32 N CB -1.298 37.133 38.487 -0.093 0.000 1.090 32 N HN 0.597 nan 8.380 nan 0.000 0.592 33 G N -1.320 107.308 108.800 -0.287 0.000 3.075 33 G HA2 0.665 4.625 3.960 0.000 0.000 0.253 33 G HA3 0.665 4.625 3.960 0.000 0.000 0.253 33 G C -1.507 173.078 174.900 -0.524 0.000 1.353 33 G CA -0.579 44.401 45.100 -0.200 0.000 1.051 33 G HN 0.122 nan 8.290 nan 0.000 0.553 34 W N -0.856 120.400 121.300 -0.073 0.000 2.957 34 W HA 0.545 5.205 4.660 0.000 0.000 0.336 34 W C -0.948 175.520 176.519 -0.084 0.000 1.087 34 W CA -0.619 56.672 57.345 -0.091 0.000 1.235 34 W CB 2.063 31.471 29.460 -0.086 0.000 1.399 34 W HN 0.385 nan 8.180 nan 0.000 0.480 35 L N 3.325 124.601 121.223 0.087 0.000 2.282 35 L HA 0.448 4.789 4.340 0.000 0.000 0.288 35 L C 0.229 177.118 176.870 0.032 0.000 1.033 35 L CA -0.638 54.219 54.840 0.030 0.000 0.807 35 L CB 1.266 43.310 42.059 -0.026 0.000 1.209 35 L HN 0.524 nan 8.230 nan 0.000 0.423 36 Q N 3.586 123.390 119.800 0.006 0.000 2.289 36 Q HA 0.184 4.524 4.340 0.000 0.000 0.273 36 Q C -0.111 175.850 176.000 -0.066 0.000 1.029 36 Q CA 0.307 56.092 55.803 -0.030 0.000 0.896 36 Q CB 0.747 29.461 28.738 -0.039 0.000 1.182 36 Q HN 0.922 nan 8.270 nan 0.000 0.385 37 L N 2.794 123.949 121.223 -0.114 0.000 2.609 37 L HA 0.362 4.702 4.340 0.000 0.000 0.230 37 L C 0.276 177.025 176.870 -0.202 0.000 1.064 37 L CA -0.044 54.686 54.840 -0.183 0.000 0.873 37 L CB 0.381 42.252 42.059 -0.314 0.000 1.139 37 L HN 0.627 nan 8.230 nan 0.000 0.490 38 N N -1.434 117.158 118.700 -0.180 0.000 3.127 38 N HA 0.268 5.008 4.740 0.000 0.000 0.239 38 N C -1.420 174.015 175.510 -0.126 0.000 1.407 38 N CA -0.177 52.781 53.050 -0.154 0.000 0.891 38 N CB 2.038 40.410 38.487 -0.191 0.000 1.447 38 N HN -0.199 nan 8.380 nan 0.000 0.507 39 T N -0.039 114.455 114.554 -0.100 0.000 2.956 39 T HA 0.911 5.261 4.350 0.000 0.000 0.312 39 T C -1.760 172.895 174.700 -0.074 0.000 1.151 39 T CA 0.057 62.102 62.100 -0.092 0.000 1.024 39 T CB 0.719 69.541 68.868 -0.076 0.000 1.140 39 T HN 0.787 nan 8.240 nan 0.000 0.473 40 A N 3.395 126.170 122.820 -0.074 0.000 2.557 40 A HA 0.872 5.192 4.320 0.000 0.000 0.292 40 A C -1.718 175.837 177.584 -0.048 0.000 1.139 40 A CA -0.955 51.050 52.037 -0.052 0.000 0.665 40 A CB 1.446 20.419 19.000 -0.045 0.000 1.285 40 A HN 0.747 nan 8.150 nan 0.000 0.433 41 K N 1.124 121.506 120.400 -0.031 0.000 2.345 41 K HA 0.548 4.868 4.320 0.000 0.000 0.255 41 K C -0.514 176.077 176.600 -0.015 0.000 0.934 41 K CA -0.467 55.806 56.287 -0.023 0.000 0.801 41 K CB 1.895 34.387 32.500 -0.014 0.000 1.137 41 K HN 0.884 nan 8.250 nan 0.000 0.424 42 T N -0.263 114.283 114.554 -0.015 0.000 2.934 42 T HA -0.019 4.332 4.350 0.000 0.000 0.306 42 T C 0.371 175.069 174.700 -0.003 0.000 1.042 42 T CA -0.606 61.492 62.100 -0.004 0.000 1.145 42 T CB 0.222 69.083 68.868 -0.013 0.000 0.982 42 T HN 0.629 nan 8.240 nan 0.000 0.544 43 D N 2.007 122.410 120.400 0.005 0.000 2.356 43 D HA 0.083 4.723 4.640 0.000 0.000 0.258 43 D C 1.400 177.705 176.300 0.007 0.000 1.279 43 D CA -0.698 53.306 54.000 0.006 0.000 1.016 43 D CB 0.510 41.314 40.800 0.007 0.000 1.107 43 D HN 0.701 nan 8.370 nan 0.000 0.544 44 K N -1.261 119.145 120.400 0.010 0.000 2.280 44 K HA -0.123 4.197 4.320 0.000 0.000 0.202 44 K C 0.253 176.860 176.600 0.012 0.000 1.047 44 K CA 1.208 57.503 56.287 0.014 0.000 0.942 44 K CB -0.200 32.308 32.500 0.014 0.000 0.739 44 K HN 0.223 nan 8.250 nan 0.000 0.457 45 D N 0.586 120.991 120.400 0.008 0.000 2.328 45 D HA 0.066 4.706 4.640 0.000 0.000 0.221 45 D C 0.819 177.126 176.300 0.012 0.000 1.072 45 D CA 0.794 54.796 54.000 0.004 0.000 0.850 45 D CB 0.647 41.443 40.800 -0.005 0.000 0.922 45 D HN 0.513 nan 8.370 nan 0.000 0.516 46 G N 1.658 110.466 108.800 0.014 0.000 2.153 46 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 46 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 46 G C 0.268 175.210 174.900 0.070 0.000 0.994 46 G CA -0.054 45.057 45.100 0.018 0.000 0.698 46 G HN 0.307 nan 8.290 nan 0.000 0.521 47 R N -0.932 119.605 120.500 0.060 0.000 2.664 47 R HA 0.750 5.090 4.340 0.000 0.000 0.286 47 R C -0.164 176.166 176.300 0.051 0.000 0.967 47 R CA -0.895 55.257 56.100 0.088 0.000 0.933 47 R CB 1.529 31.861 30.300 0.054 0.000 1.146 47 R HN 0.188 nan 8.270 nan 0.000 0.468 48 I N 2.623 123.224 120.570 0.052 0.000 2.437 48 I HA 0.178 4.348 4.170 0.000 0.000 0.279 48 I C 0.732 176.854 176.117 0.008 0.000 1.028 48 I CA -0.305 61.006 61.300 0.019 0.000 1.142 48 I CB 1.598 39.599 38.000 0.002 0.000 1.266 48 I HN 0.530 nan 8.210 nan 0.000 0.461 49 K N 4.072 124.477 120.400 0.008 0.000 2.155 49 K HA 0.111 4.431 4.320 0.000 0.000 0.203 49 K C 0.778 177.391 176.600 0.021 0.000 1.052 49 K CA 0.824 57.112 56.287 0.002 0.000 0.948 49 K CB 0.207 32.710 32.500 0.006 0.000 0.728 49 K HN 0.625 nan 8.250 nan 0.000 0.448 50 A N 1.079 123.917 122.820 0.030 0.000 2.893 50 A HA 0.243 4.563 4.320 0.000 0.000 0.333 50 A C 0.116 177.735 177.584 0.059 0.000 1.152 50 A CA -0.424 51.649 52.037 0.060 0.000 0.782 50 A CB 0.467 19.500 19.000 0.055 0.000 1.108 50 A HN 0.141 nan 8.150 nan 0.000 0.469 51 L N 1.377 122.641 121.223 0.068 0.000 2.375 51 L HA 0.234 4.575 4.340 0.000 0.000 0.215 51 L C 0.884 177.792 176.870 0.063 0.000 1.108 51 L CA 0.412 55.275 54.840 0.037 0.000 0.830 51 L CB -0.209 41.854 42.059 0.006 0.000 0.959 51 L HN 0.746 nan 8.230 nan 0.000 0.457 52 W N 3.432 124.708 121.300 -0.040 0.000 2.223 52 W HA 0.140 4.800 4.660 0.000 0.000 0.334 52 W C -1.767 174.737 176.519 -0.024 0.000 1.334 52 W CA -1.314 56.006 57.345 -0.041 0.000 1.246 52 W CB 0.427 29.862 29.460 -0.042 0.000 1.184 52 W HN 0.067 nan 8.180 nan 0.000 0.563 53 P HA -0.032 nan 4.420 nan 0.000 0.272 53 P C -0.919 176.430 177.300 0.083 0.000 1.254 53 P CA 0.463 63.501 63.100 -0.103 0.000 0.795 53 P CB 0.651 32.220 31.700 -0.217 0.000 1.022 54 E N -0.414 119.825 120.200 0.065 0.000 2.325 54 E HA 0.070 4.420 4.350 0.000 0.000 0.295 54 E C -0.017 176.645 176.600 0.103 0.000 1.461 54 E CA -0.023 56.438 56.400 0.100 0.000 1.698 54 E CB -0.401 29.335 29.700 0.060 0.000 1.496 54 E HN 0.349 nan 8.360 nan 0.000 0.474 55 Q N -1.401 118.495 119.800 0.160 0.000 2.451 55 Q HA 0.470 4.810 4.340 0.000 0.000 0.281 55 Q C -0.345 175.808 176.000 0.256 0.000 1.099 55 Q CA -1.077 54.819 55.803 0.156 0.000 0.806 55 Q CB 1.180 29.984 28.738 0.109 0.000 1.419 55 Q HN -0.112 nan 8.270 nan 0.000 0.427 56 T N 0.991 115.652 114.554 0.178 0.000 2.928 56 T HA 0.352 4.702 4.350 0.000 0.000 0.305 56 T C -0.143 174.692 174.700 0.225 0.000 1.035 56 T CA 0.159 62.346 62.100 0.144 0.000 1.145 56 T CB 0.151 69.067 68.868 0.079 0.000 0.963 56 T HN 0.597 nan 8.240 nan 0.000 0.545 57 A N 4.094 126.952 122.820 0.063 0.000 2.425 57 A HA 0.563 4.883 4.320 0.000 0.000 0.249 57 A C 0.791 178.407 177.584 0.053 0.000 1.084 57 A CA -0.404 51.619 52.037 -0.023 0.000 0.781 57 A CB 0.143 18.641 19.000 -0.836 0.000 1.019 57 A HN 0.918 nan 8.150 nan 0.000 0.490 58 T N -0.850 113.824 114.554 0.199 0.000 2.932 58 T HA 0.672 5.022 4.350 0.000 0.000 0.289 58 T C 0.260 175.086 174.700 0.211 0.000 1.039 58 T CA 0.022 62.226 62.100 0.173 0.000 1.024 58 T CB 1.039 70.023 68.868 0.194 0.000 1.090 58 T HN 1.153 nan 8.240 nan 0.000 0.496 59 T N -0.883 113.753 114.554 0.136 0.000 2.856 59 T HA 0.619 4.969 4.350 0.000 0.000 0.306 59 T C 0.759 175.552 174.700 0.154 0.000 1.062 59 T CA 0.184 62.369 62.100 0.142 0.000 1.083 59 T CB 0.247 69.157 68.868 0.070 0.000 0.984 59 T HN 1.799 nan 8.240 nan 0.000 0.542 60 G N 1.062 109.942 108.800 0.134 0.000 2.356 60 G HA2 0.374 4.335 3.960 0.000 0.000 0.288 60 G HA3 0.374 4.335 3.960 0.000 0.000 0.288 60 G C -2.221 172.618 174.900 -0.101 0.000 1.302 60 G CA -0.891 44.167 45.100 -0.069 0.000 0.887 60 G HN 0.788 nan 8.290 nan 0.000 0.521 61 D N -0.251 119.943 120.400 -0.344 0.000 2.185 61 D HA 0.733 5.374 4.640 0.000 0.000 0.247 61 D C -0.910 175.065 176.300 -0.541 0.000 1.027 61 D CA 0.209 54.070 54.000 -0.231 0.000 0.861 61 D CB 1.511 42.277 40.800 -0.056 0.000 1.202 61 D HN 0.340 nan 8.370 nan 0.000 0.453 62 Y N -0.133 120.045 120.300 -0.203 0.000 2.581 62 Y HA 0.515 5.065 4.550 0.000 0.000 0.345 62 Y C 0.024 175.719 175.900 -0.342 0.000 1.036 62 Y CA -1.118 56.827 58.100 -0.258 0.000 1.042 62 Y CB 2.299 40.412 38.460 -0.577 0.000 1.289 62 Y HN 0.106 nan 8.280 nan 0.000 0.471 63 R N 1.691 122.163 120.500 -0.046 0.000 2.510 63 R HA 0.671 5.011 4.340 0.000 0.000 0.294 63 R C -2.049 174.185 176.300 -0.110 0.000 1.056 63 R CA -0.747 55.224 56.100 -0.216 0.000 0.918 63 R CB 1.313 31.152 30.300 -0.768 0.000 1.187 63 R HN 0.587 nan 8.270 nan 0.000 0.437 64 V N 1.689 121.595 119.914 -0.014 0.000 2.481 64 V HA 0.663 4.784 4.120 0.000 0.000 0.286 64 V C -0.399 175.500 176.094 -0.326 0.000 1.042 64 V CA -0.607 61.575 62.300 -0.197 0.000 0.928 64 V CB 1.683 33.339 31.823 -0.279 0.000 0.986 64 V HN 0.399 nan 8.190 nan 0.000 0.462 65 V N 5.245 124.923 119.914 -0.394 0.000 2.376 65 V HA 0.445 4.566 4.120 0.000 0.000 0.287 65 V C -0.579 175.313 176.094 -0.335 0.000 1.015 65 V CA -0.228 61.896 62.300 -0.293 0.000 0.834 65 V CB 0.993 32.688 31.823 -0.213 0.000 1.001 65 V HN 0.772 nan 8.190 nan 0.000 0.428 66 F N 4.284 124.141 119.950 -0.155 0.000 2.444 66 F HA 0.373 4.900 4.527 0.000 0.000 0.360 66 F C 1.265 176.980 175.800 -0.142 0.000 1.106 66 F CA -0.525 57.377 58.000 -0.163 0.000 1.170 66 F CB 0.933 39.803 39.000 -0.218 0.000 1.113 66 F HN 0.273 nan 8.300 nan 0.000 0.521 67 K N 3.088 123.504 120.400 0.026 0.000 2.480 67 K HA 0.056 4.377 4.320 0.000 0.000 0.241 67 K C 1.171 177.792 176.600 0.036 0.000 1.261 67 K CA 0.118 56.414 56.287 0.014 0.000 1.193 67 K CB -0.341 32.154 32.500 -0.007 0.000 1.598 67 K HN 0.713 nan 8.250 nan 0.000 0.278 68 T N -3.550 111.031 114.554 0.044 0.000 3.054 68 T HA -0.028 4.322 4.350 0.000 0.000 0.259 68 T C 1.977 176.773 174.700 0.160 0.000 1.092 68 T CA 0.701 62.826 62.100 0.041 0.000 1.121 68 T CB 0.128 68.992 68.868 -0.006 0.000 0.912 68 T HN 0.354 nan 8.240 nan 0.000 0.489 69 G N 1.750 110.656 108.800 0.177 0.000 2.418 69 G HA2 -0.185 3.776 3.960 0.000 0.000 0.217 69 G HA3 -0.185 3.776 3.960 0.000 0.000 0.217 69 G C 1.320 176.312 174.900 0.153 0.000 1.158 69 G CA 0.890 46.111 45.100 0.202 0.000 0.771 69 G HN 0.423 nan 8.290 nan 0.000 0.545 70 D N -0.585 119.876 120.400 0.101 0.000 2.144 70 D HA -0.113 4.527 4.640 0.000 0.000 0.200 70 D C 1.922 178.268 176.300 0.077 0.000 0.978 70 D CA 0.745 54.790 54.000 0.074 0.000 0.833 70 D CB -0.347 40.484 40.800 0.052 0.000 0.961 70 D HN 0.387 nan 8.370 nan 0.000 0.470 71 Y N 0.735 120.989 120.300 -0.077 0.000 2.128 71 Y HA -0.264 4.287 4.550 0.000 0.000 0.284 71 Y C 1.989 177.795 175.900 -0.157 0.000 1.154 71 Y CA 1.489 59.485 58.100 -0.174 0.000 1.149 71 Y CB -0.586 37.677 38.460 -0.329 0.000 0.976 71 Y HN -0.168 nan 8.280 nan 0.000 0.505 72 F N 0.670 120.575 119.950 -0.074 0.000 2.186 72 F HA -0.069 4.458 4.527 0.000 0.000 0.299 72 F C 2.522 178.253 175.800 -0.116 0.000 1.090 72 F CA 1.776 59.679 58.000 -0.161 0.000 1.307 72 F CB -0.833 38.147 39.000 -0.034 0.000 1.019 72 F HN 0.002 nan 8.300 nan 0.000 0.489 73 K N 0.781 121.253 120.400 0.120 0.000 2.097 73 K HA -0.188 4.132 4.320 0.000 0.000 0.206 73 K C 1.942 178.553 176.600 0.019 0.000 1.049 73 K CA 1.403 57.729 56.287 0.064 0.000 0.933 73 K CB -0.063 32.471 32.500 0.057 0.000 0.717 73 K HN 0.100 nan 8.250 nan 0.000 0.442 74 K N 0.248 120.641 120.400 -0.012 0.000 2.152 74 K HA -0.177 4.144 4.320 0.000 0.000 0.206 74 K C 1.518 178.092 176.600 -0.044 0.000 1.048 74 K CA 1.584 57.852 56.287 -0.031 0.000 0.933 74 K CB 0.026 32.497 32.500 -0.048 0.000 0.721 74 K HN 0.318 nan 8.250 nan 0.000 0.447 75 Q N 0.396 120.158 119.800 -0.063 0.000 2.222 75 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 75 Q C -0.368 175.634 176.000 0.003 0.000 0.877 75 Q CA -0.257 55.520 55.803 -0.043 0.000 0.958 75 Q CB 0.241 28.935 28.738 -0.074 0.000 1.075 75 Q HN 0.241 nan 8.270 nan 0.000 0.483 76 N N 0.926 119.633 118.700 0.012 0.000 2.710 76 N HA -0.199 4.541 4.740 0.000 0.000 0.249 76 N C -1.231 174.296 175.510 0.028 0.000 1.059 76 N CA 0.396 53.458 53.050 0.020 0.000 0.720 76 N CB -0.617 37.877 38.487 0.013 0.000 0.983 76 N HN 0.317 nan 8.380 nan 0.000 0.544 77 L N 1.132 122.383 121.223 0.047 0.000 2.322 77 L HA 0.381 4.721 4.340 0.000 0.000 0.281 77 L C 0.548 177.419 176.870 0.001 0.000 1.014 77 L CA -0.666 54.187 54.840 0.022 0.000 0.815 77 L CB 1.718 43.794 42.059 0.028 0.000 1.247 77 L HN 0.041 nan 8.230 nan 0.000 0.421 78 E N 1.380 121.561 120.200 -0.032 0.000 2.373 78 E HA 0.330 4.680 4.350 0.000 0.000 0.263 78 E C -0.661 175.777 176.600 -0.271 0.000 1.073 78 E CA -0.164 56.203 56.400 -0.055 0.000 0.894 78 E CB 1.828 31.551 29.700 0.038 0.000 1.008 78 E HN 0.412 nan 8.360 nan 0.000 0.420 79 S N 1.341 116.868 115.700 -0.289 0.000 2.541 79 S HA 0.205 4.675 4.470 0.000 0.000 0.280 79 S C -0.053 174.267 174.600 -0.467 0.000 1.112 79 S CA -0.688 57.197 58.200 -0.525 0.000 0.925 79 S CB 0.717 63.851 63.200 -0.110 0.000 1.067 79 S HN 0.529 nan 8.310 nan 0.000 0.479 80 F N 3.488 122.820 119.950 -1.030 0.000 2.202 80 F HA 0.251 4.778 4.527 0.000 0.000 0.301 80 F C -0.057 175.342 175.800 -0.668 0.000 1.082 80 F CA 0.661 58.164 58.000 -0.828 0.000 1.313 80 F CB -0.086 38.231 39.000 -1.137 0.000 1.024 80 F HN 0.535 nan 8.300 nan 0.000 0.495 81 F N 1.490 121.426 119.950 -0.023 0.000 2.411 81 F HA 0.358 4.885 4.527 0.000 0.000 0.352 81 F C -1.324 174.463 175.800 -0.022 0.000 1.123 81 F CA -2.842 55.130 58.000 -0.047 0.000 1.044 81 F CB 0.278 39.319 39.000 0.067 0.000 1.135 81 F HN -0.263 nan 8.300 nan 0.000 0.461 82 P HA -0.070 nan 4.420 nan 0.000 0.222 82 P C -0.466 176.881 177.300 0.078 0.000 1.153 82 P CA 1.107 64.245 63.100 0.064 0.000 0.798 82 P CB 0.475 32.184 31.700 0.014 0.000 0.796 83 E N -1.274 118.973 120.200 0.079 0.000 2.429 83 E HA 0.531 4.882 4.350 0.000 0.000 0.280 83 E C -1.464 175.127 176.600 -0.015 0.000 1.068 83 E CA -0.979 55.439 56.400 0.031 0.000 0.837 83 E CB 0.665 30.361 29.700 -0.007 0.000 1.357 83 E HN -0.181 nan 8.360 nan 0.000 0.455 84 I N 1.719 122.241 120.570 -0.079 0.000 2.466 84 I HA 0.332 4.503 4.170 0.000 0.000 0.279 84 I C -2.458 173.624 176.117 -0.058 0.000 1.033 84 I CA -2.149 59.021 61.300 -0.216 0.000 1.123 84 I CB 2.008 39.637 38.000 -0.617 0.000 1.237 84 I HN 0.312 nan 8.210 nan 0.000 0.460 85 P HA 0.300 nan 4.420 nan 0.000 0.284 85 P C -0.870 176.431 177.300 0.001 0.000 1.253 85 P CA -0.385 62.667 63.100 -0.080 0.000 0.800 85 P CB 2.048 33.653 31.700 -0.158 0.000 0.961 86 V N 2.954 122.893 119.914 0.042 0.000 2.525 86 V HA 0.296 4.416 4.120 0.000 0.000 0.299 86 V C 0.159 176.344 176.094 0.152 0.000 1.034 86 V CA -0.549 61.831 62.300 0.134 0.000 0.863 86 V CB 1.636 33.599 31.823 0.234 0.000 0.999 86 V HN 0.483 nan 8.190 nan 0.000 0.423 87 E N 4.616 124.886 120.200 0.117 0.000 2.191 87 E HA 0.701 5.051 4.350 0.000 0.000 0.278 87 E C -1.243 175.485 176.600 0.214 0.000 0.972 87 E CA -0.382 56.074 56.400 0.093 0.000 0.804 87 E CB 2.079 31.819 29.700 0.066 0.000 1.110 87 E HN 0.620 nan 8.360 nan 0.000 0.394 88 F N -0.846 119.154 119.950 0.084 0.000 2.631 88 F HA 0.431 4.958 4.527 0.000 0.000 0.308 88 F C -0.651 175.219 175.800 0.116 0.000 1.097 88 F CA -1.335 56.685 58.000 0.035 0.000 0.952 88 F CB 0.845 39.888 39.000 0.072 0.000 1.307 88 F HN 0.275 nan 8.300 nan 0.000 0.450 89 H N 2.646 121.884 119.070 0.279 0.000 2.683 89 H HA 0.465 5.022 4.556 0.000 0.000 0.339 89 H C -0.306 175.161 175.328 0.231 0.000 1.081 89 H CA -0.508 55.654 56.048 0.189 0.000 1.432 89 H CB 1.621 31.489 29.762 0.176 0.000 1.462 89 H HN 0.633 nan 8.280 nan 0.000 0.557 90 I N 3.319 124.042 120.570 0.256 0.000 2.405 90 I HA 0.079 4.249 4.170 0.000 0.000 0.280 90 I C 0.585 176.794 176.117 0.152 0.000 1.027 90 I CA -0.318 61.008 61.300 0.043 0.000 1.161 90 I CB 0.715 38.578 38.000 -0.227 0.000 1.300 90 I HN 0.479 nan 8.210 nan 0.000 0.463 91 N N 4.440 123.269 118.700 0.215 0.000 2.409 91 N HA 0.096 4.836 4.740 0.000 0.000 0.174 91 N C 0.092 175.682 175.510 0.132 0.000 1.037 91 N CA 0.646 53.781 53.050 0.141 0.000 0.898 91 N CB 0.582 39.147 38.487 0.129 0.000 1.010 91 N HN 0.446 nan 8.380 nan 0.000 0.445 92 K N 1.516 122.038 120.400 0.203 0.000 2.535 92 K HA 0.221 4.541 4.320 0.000 0.000 0.253 92 K C 0.884 177.583 176.600 0.165 0.000 0.953 92 K CA -0.197 56.180 56.287 0.150 0.000 0.863 92 K CB 2.683 35.258 32.500 0.124 0.000 1.111 92 K HN -0.189 nan 8.250 nan 0.000 0.431 93 V N -0.479 119.473 119.914 0.064 0.000 3.041 93 V HA -0.066 4.054 4.120 0.000 0.000 0.260 93 V C 0.874 176.955 176.094 -0.021 0.000 1.105 93 V CA 1.044 63.337 62.300 -0.013 0.000 1.125 93 V CB -0.348 31.447 31.823 -0.047 0.000 0.730 93 V HN 0.484 nan 8.190 nan 0.000 0.479 94 N N 1.190 119.896 118.700 0.010 0.000 2.412 94 N HA 0.083 4.824 4.740 0.000 0.000 0.184 94 N C 0.728 176.233 175.510 -0.008 0.000 1.101 94 N CA 0.547 53.591 53.050 -0.010 0.000 0.881 94 N CB 0.108 38.591 38.487 -0.007 0.000 0.969 94 N HN 0.947 nan 8.380 nan 0.000 0.459 95 E N -0.723 119.477 120.200 0.000 0.000 2.254 95 E HA 0.162 4.512 4.350 0.000 0.000 0.258 95 E C -0.917 175.616 176.600 -0.111 0.000 1.033 95 E CA -0.691 55.660 56.400 -0.082 0.000 0.893 95 E CB 0.961 30.561 29.700 -0.168 0.000 1.204 95 E HN 0.067 nan 8.360 nan 0.000 0.425 96 H N 0.258 119.166 119.070 -0.270 0.000 2.527 96 H HA 0.286 4.842 4.556 0.000 0.000 0.321 96 H C -1.701 173.403 175.328 -0.373 0.000 1.087 96 H CA -0.245 55.686 56.048 -0.195 0.000 1.337 96 H CB 0.385 30.084 29.762 -0.104 0.000 1.440 96 H HN 0.381 nan 8.280 nan 0.000 0.490 97 Y N 3.350 123.345 120.300 -0.509 0.000 2.364 97 Y HA 0.292 4.842 4.550 0.000 0.000 0.340 97 Y C -0.261 175.324 175.900 -0.526 0.000 0.975 97 Y CA -0.677 57.188 58.100 -0.392 0.000 1.089 97 Y CB 1.404 39.694 38.460 -0.284 0.000 1.192 97 Y HN 0.721 nan 8.280 nan 0.000 0.454 98 H N 1.791 120.669 119.070 -0.319 0.000 2.782 98 H HA 0.685 5.241 4.556 0.000 0.000 0.347 98 H C -1.821 173.352 175.328 -0.260 0.000 1.038 98 H CA -0.808 55.087 56.048 -0.255 0.000 1.255 98 H CB 1.263 30.952 29.762 -0.121 0.000 1.623 98 H HN 0.497 nan 8.280 nan 0.000 0.525 99 V N 7.446 127.383 119.914 0.038 0.000 2.327 99 V HA 0.255 4.375 4.120 0.000 0.000 0.272 99 V C -2.445 173.559 176.094 -0.150 0.000 1.019 99 V CA -1.437 60.773 62.300 -0.150 0.000 0.814 99 V CB 0.681 32.401 31.823 -0.172 0.000 1.040 99 V HN 0.690 nan 8.190 nan 0.000 0.440 100 P HA 0.466 nan 4.420 nan 0.000 0.276 100 P C -0.984 175.924 177.300 -0.654 0.000 1.252 100 P CA -0.556 62.075 63.100 -0.782 0.000 0.802 100 P CB 1.158 32.211 31.700 -1.079 0.000 1.035 101 L N 1.753 122.580 121.223 -0.660 0.000 2.406 101 L HA 0.417 4.757 4.340 0.000 0.000 0.272 101 L C -1.540 175.136 176.870 -0.323 0.000 0.980 101 L CA -0.372 54.119 54.840 -0.583 0.000 0.831 101 L CB 1.059 42.449 42.059 -1.114 0.000 1.253 101 L HN 0.160 nan 8.230 nan 0.000 0.406 102 L N 5.912 127.064 121.223 -0.118 0.000 2.257 102 L HA 0.516 4.857 4.340 0.000 0.000 0.290 102 L C -0.836 176.060 176.870 0.042 0.000 1.044 102 L CA -0.561 54.280 54.840 0.001 0.000 0.810 102 L CB 1.370 43.477 42.059 0.080 0.000 1.193 102 L HN 0.520 nan 8.230 nan 0.000 0.425 103 L N 3.223 124.480 121.223 0.057 0.000 2.362 103 L HA 0.667 5.007 4.340 0.000 0.000 0.275 103 L C -0.454 176.585 176.870 0.281 0.000 0.998 103 L CA 0.352 55.276 54.840 0.140 0.000 0.820 103 L CB 2.055 44.129 42.059 0.026 0.000 1.270 103 L HN 0.522 nan 8.230 nan 0.000 0.415 104 S N 2.347 118.259 115.700 0.354 0.000 2.667 104 S HA 0.397 4.867 4.470 0.000 0.000 0.292 104 S C 0.419 175.194 174.600 0.293 0.000 1.126 104 S CA -0.640 57.763 58.200 0.338 0.000 0.881 104 S CB 1.934 65.275 63.200 0.235 0.000 1.132 104 S HN 0.711 nan 8.310 nan 0.000 0.492 105 Q N -0.356 119.389 119.800 -0.093 0.000 2.124 105 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 105 Q C 0.043 175.859 176.000 -0.306 0.000 0.977 105 Q CA 1.749 57.230 55.803 -0.536 0.000 0.850 105 Q CB -0.124 28.265 28.738 -0.582 0.000 0.901 105 Q HN 0.695 nan 8.270 nan 0.000 0.429 106 Y N -1.306 119.055 120.300 0.102 0.000 2.706 106 Y HA 0.449 4.999 4.550 0.000 0.000 0.255 106 Y C 0.374 176.467 175.900 0.322 0.000 1.163 106 Y CA -0.448 57.709 58.100 0.095 0.000 1.174 106 Y CB 1.602 39.987 38.460 -0.126 0.000 1.200 106 Y HN -0.029 nan 8.280 nan 0.000 0.544 107 G N -0.169 109.003 108.800 0.621 0.000 2.632 107 G HA2 0.505 4.465 3.960 0.000 0.000 0.292 107 G HA3 0.505 4.465 3.960 0.000 0.000 0.292 107 G C -2.003 173.118 174.900 0.368 0.000 1.465 107 G CA -0.745 44.621 45.100 0.444 0.000 0.824 107 G HN 0.042 nan 8.290 nan 0.000 0.509 108 Y N -1.708 118.618 120.300 0.043 0.000 2.689 108 Y HA 0.852 5.402 4.550 0.000 0.000 0.333 108 Y C -0.575 175.294 175.900 -0.051 0.000 1.208 108 Y CA -1.447 56.624 58.100 -0.048 0.000 1.055 108 Y CB 1.147 39.497 38.460 -0.183 0.000 1.304 108 Y HN 0.651 nan 8.280 nan 0.000 0.455 109 S N 0.449 116.253 115.700 0.174 0.000 2.549 109 S HA 0.774 5.244 4.470 0.000 0.000 0.280 109 S C -1.211 173.490 174.600 0.167 0.000 1.109 109 S CA -0.649 57.619 58.200 0.113 0.000 0.905 109 S CB 2.070 65.324 63.200 0.090 0.000 1.081 109 S HN 0.916 nan 8.310 nan 0.000 0.477 110 T N 1.419 116.075 114.554 0.171 0.000 2.843 110 T HA 0.821 5.171 4.350 0.000 0.000 0.302 110 T C -2.115 172.704 174.700 0.199 0.000 1.232 110 T CA -0.542 61.606 62.100 0.080 0.000 1.009 110 T CB 1.091 69.966 68.868 0.011 0.000 1.254 110 T HN 0.750 nan 8.240 nan 0.000 0.504 111 Y N -0.408 119.871 120.300 -0.034 0.000 2.779 111 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 111 Y C -0.902 174.971 175.900 -0.043 0.000 1.252 111 Y CA -1.473 56.610 58.100 -0.028 0.000 1.072 111 Y CB 0.859 39.297 38.460 -0.036 0.000 1.343 111 Y HN 0.697 nan 8.280 nan 0.000 0.450 112 R N 1.653 122.219 120.500 0.110 0.000 2.210 112 R HA 0.577 4.917 4.340 0.000 0.000 0.338 112 R C 0.155 176.521 176.300 0.111 0.000 1.062 112 R CA 0.023 56.132 56.100 0.015 0.000 0.902 112 R CB 0.359 30.692 30.300 0.055 0.000 1.050 112 R HN 1.021 nan 8.270 nan 0.000 0.461 113 G N 1.796 110.547 108.800 -0.082 0.000 2.557 113 G HA2 0.186 4.146 3.960 0.000 0.000 0.292 113 G HA3 0.186 4.146 3.960 0.000 0.000 0.292 113 G C -0.329 174.572 174.900 0.002 0.000 1.237 113 G CA -0.536 44.542 45.100 -0.036 0.000 0.978 113 G HN 0.737 nan 8.290 nan 0.000 0.498 114 S N 0.000 115.700 115.700 0.000 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.242 58.200 0.071 0.000 1.107 114 S CB 0.000 63.231 63.200 0.051 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517