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 2oq0_1_D DATA FIRST_RESID 13 DATA SEQUENCE LQKRPVIVKV LSTTKPFEYE TPEXEKKIXF HATVATQTQF FHVKVLNTSL DATA SEQUENCE KEKFNGKKII IISDYLEYDS LLEVNEESTV SXXXXXXXFE VPNKIINRAK DATA SEQUENCE ETLKIDILHK QASGNIVYGV FXLHKKTVNQ KTTIYEIQDD RGKXDVVGTG DATA SEQUENCE QCHNIPCEEG DKLQLFCFRL RKKNQXSKLI SEXHSFIQIK K 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.776 176.870 -0.157 0.000 1.165 13 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 13 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 14 Q N 1.196 120.810 119.800 -0.309 0.000 2.303 14 Q HA 0.290 4.630 4.340 0.000 0.000 0.267 14 Q C -0.115 175.617 176.000 -0.447 0.000 1.011 14 Q CA -0.467 55.060 55.803 -0.459 0.000 0.740 14 Q CB 1.909 30.159 28.738 -0.813 0.000 1.250 14 Q HN 0.488 nan 8.270 nan 0.000 0.458 15 K N 3.403 123.660 120.400 -0.239 0.000 2.155 15 K HA 0.036 4.356 4.320 0.000 0.000 0.203 15 K C 0.393 176.927 176.600 -0.110 0.000 1.052 15 K CA 0.253 56.453 56.287 -0.144 0.000 0.948 15 K CB 0.265 32.714 32.500 -0.084 0.000 0.728 15 K HN 0.421 nan 8.250 nan 0.000 0.448 16 R N 2.549 122.980 120.500 -0.115 0.000 2.351 16 R HA 0.137 4.477 4.340 0.000 0.000 0.318 16 R C -2.536 173.813 176.300 0.081 0.000 1.055 16 R CA -1.664 54.425 56.100 -0.019 0.000 0.968 16 R CB 0.526 30.822 30.300 -0.006 0.000 0.974 16 R HN 0.087 nan 8.270 nan 0.000 0.439 17 P HA 0.070 nan 4.420 nan 0.000 0.275 17 P C -0.961 176.387 177.300 0.080 0.000 1.228 17 P CA -0.394 62.777 63.100 0.119 0.000 0.786 17 P CB 1.018 32.751 31.700 0.056 0.000 0.927 18 V N 0.526 120.455 119.914 0.026 0.000 2.444 18 V HA 0.542 4.662 4.120 0.000 0.000 0.294 18 V C -0.278 175.793 176.094 -0.038 0.000 1.022 18 V CA -0.771 61.494 62.300 -0.059 0.000 0.850 18 V CB 1.295 32.973 31.823 -0.241 0.000 0.992 18 V HN 0.304 nan 8.190 nan 0.000 0.426 19 I N 6.085 126.655 120.570 0.000 0.000 2.304 19 I HA 0.653 4.823 4.170 0.000 0.000 0.291 19 I C -0.092 176.150 176.117 0.209 0.000 1.018 19 I CA -0.688 60.658 61.300 0.076 0.000 1.260 19 I CB 1.528 39.568 38.000 0.066 0.000 1.390 19 I HN 0.731 nan 8.210 nan 0.000 0.475 20 V N 2.713 122.782 119.914 0.258 0.000 2.925 20 V HA 0.558 4.678 4.120 0.000 0.000 0.311 20 V C -0.646 175.543 176.094 0.158 0.000 1.104 20 V CA -1.072 61.419 62.300 0.319 0.000 0.954 20 V CB 1.911 33.833 31.823 0.165 0.000 1.022 20 V HN 0.704 nan 8.190 nan 0.000 0.427 21 K N 1.864 122.317 120.400 0.089 0.000 2.118 21 K HA 0.720 5.040 4.320 0.000 0.000 0.267 21 K C -1.002 175.612 176.600 0.023 0.000 0.991 21 K CA -0.618 55.618 56.287 -0.084 0.000 0.916 21 K CB 1.829 34.204 32.500 -0.209 0.000 1.041 21 K HN 0.717 nan 8.250 nan 0.000 0.455 22 V N 6.569 126.491 119.914 0.013 0.000 2.364 22 V HA 0.108 4.228 4.120 0.000 0.000 0.272 22 V C 1.030 177.174 176.094 0.083 0.000 1.036 22 V CA -0.329 62.028 62.300 0.096 0.000 0.880 22 V CB 1.039 32.942 31.823 0.135 0.000 0.991 22 V HN 0.802 nan 8.190 nan 0.000 0.460 23 L N 3.301 124.586 121.223 0.103 0.000 2.298 23 L HA 0.215 4.555 4.340 0.000 0.000 0.209 23 L C 0.881 177.802 176.870 0.084 0.000 1.084 23 L CA 0.669 55.548 54.840 0.065 0.000 0.816 23 L CB 0.165 42.245 42.059 0.035 0.000 0.967 23 L HN 0.827 nan 8.230 nan 0.000 0.460 24 S N -0.895 114.890 115.700 0.142 0.000 2.567 24 S HA 0.588 5.058 4.470 0.000 0.000 0.270 24 S C -0.540 174.197 174.600 0.228 0.000 1.152 24 S CA -0.575 57.725 58.200 0.165 0.000 0.835 24 S CB 2.187 65.490 63.200 0.172 0.000 1.115 24 S HN 0.119 nan 8.310 nan 0.000 0.459 25 T N -1.114 113.563 114.554 0.205 0.000 2.900 25 T HA 0.792 5.142 4.350 0.000 0.000 0.303 25 T C 0.000 174.797 174.700 0.161 0.000 1.142 25 T CA -0.327 61.905 62.100 0.221 0.000 1.007 25 T CB 1.200 70.147 68.868 0.131 0.000 1.156 25 T HN 1.331 nan 8.240 nan 0.000 0.490 26 T N 0.079 114.719 114.554 0.143 0.000 2.874 26 T HA 0.537 4.887 4.350 0.000 0.000 0.281 26 T C 0.165 174.850 174.700 -0.024 0.000 0.994 26 T CA -1.028 61.100 62.100 0.046 0.000 1.015 26 T CB 0.545 69.334 68.868 -0.132 0.000 1.028 26 T HN 0.600 nan 8.240 nan 0.000 0.523 27 K N 1.635 122.021 120.400 -0.025 0.000 2.336 27 K HA 0.240 4.560 4.320 0.000 0.000 0.262 27 K C -2.369 174.197 176.600 -0.056 0.000 0.992 27 K CA -1.558 54.688 56.287 -0.068 0.000 0.927 27 K CB -0.192 32.314 32.500 0.010 0.000 0.956 27 K HN 0.486 nan 8.250 nan 0.000 0.495 28 P HA 0.039 nan 4.420 nan 0.000 0.267 28 P C -0.744 176.552 177.300 -0.007 0.000 1.200 28 P CA 0.243 63.300 63.100 -0.073 0.000 0.772 28 P CB 0.210 31.867 31.700 -0.072 0.000 0.855 29 F N -1.331 118.531 119.950 -0.147 0.000 2.626 29 F HA 0.597 5.124 4.527 0.000 0.000 0.311 29 F C -0.534 175.283 175.800 0.028 0.000 1.088 29 F CA -1.534 56.407 58.000 -0.099 0.000 0.949 29 F CB 1.383 40.213 39.000 -0.284 0.000 1.322 29 F HN 0.186 nan 8.300 nan 0.000 0.461 30 E N 1.593 121.955 120.200 0.270 0.000 2.266 30 E HA 0.425 4.775 4.350 0.000 0.000 0.277 30 E C -1.688 175.140 176.600 0.381 0.000 1.018 30 E CA -0.584 55.924 56.400 0.180 0.000 0.840 30 E CB 1.392 31.165 29.700 0.121 0.000 1.082 30 E HN 0.720 nan 8.360 nan 0.000 0.395 31 Y N 0.282 120.650 120.300 0.114 0.000 2.677 31 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 31 Y C -1.412 174.538 175.900 0.083 0.000 1.154 31 Y CA -1.206 56.989 58.100 0.159 0.000 1.070 31 Y CB 0.915 39.506 38.460 0.219 0.000 1.294 31 Y HN 0.424 nan 8.280 nan 0.000 0.475 32 E N 0.366 120.621 120.200 0.093 0.000 2.222 32 E HA 0.490 4.840 4.350 0.000 0.000 0.267 32 E C -0.863 175.768 176.600 0.051 0.000 0.884 32 E CA -1.074 55.305 56.400 -0.034 0.000 0.764 32 E CB 2.204 31.912 29.700 0.013 0.000 1.169 32 E HN 0.784 nan 8.360 nan 0.000 0.413 33 T N -0.319 114.224 114.554 -0.019 0.000 2.754 33 T HA 0.208 4.558 4.350 0.000 0.000 0.286 33 T C -1.496 173.213 174.700 0.013 0.000 0.997 33 T CA -1.169 60.950 62.100 0.032 0.000 0.982 33 T CB 0.442 69.319 68.868 0.015 0.000 1.027 33 T HN 0.254 nan 8.240 nan 0.000 0.529 34 P HA -0.034 nan 4.420 nan 0.000 0.214 34 P C 0.812 178.110 177.300 -0.003 0.000 1.162 34 P CA 0.938 64.038 63.100 0.001 0.000 0.879 34 P CB -0.138 31.561 31.700 -0.002 0.000 0.786 38 K N 2.179 122.498 120.400 -0.134 0.000 2.227 38 K HA 0.499 4.819 4.320 0.000 0.000 0.280 38 K C -0.027 176.411 176.600 -0.270 0.000 1.041 38 K CA -0.260 55.915 56.287 -0.187 0.000 0.905 38 K CB 1.032 33.471 32.500 -0.101 0.000 1.068 38 K HN 0.323 nan 8.250 nan 0.000 0.470 39 K N 2.274 122.366 120.400 -0.513 0.000 2.395 39 K HA 0.552 4.872 4.320 0.000 0.000 0.245 39 K C -0.160 176.174 176.600 -0.443 0.000 1.017 39 K CA -0.969 54.998 56.287 -0.532 0.000 0.852 39 K CB 1.561 33.646 32.500 -0.692 0.000 1.311 39 K HN 0.216 nan 8.250 nan 0.000 0.452 43 H N 1.043 120.120 119.070 0.011 0.000 2.502 43 H HA 0.916 5.472 4.556 0.000 0.000 0.338 43 H C -0.581 174.819 175.328 0.119 0.000 1.155 43 H CA -0.194 55.849 56.048 -0.009 0.000 1.237 43 H CB 1.839 31.625 29.762 0.039 0.000 1.534 43 H HN 0.969 nan 8.280 nan 0.000 0.523 44 A N 1.460 124.431 122.820 0.252 0.000 2.539 44 A HA 0.609 4.929 4.320 0.000 0.000 0.296 44 A C -0.926 176.852 177.584 0.323 0.000 1.073 44 A CA -0.779 51.427 52.037 0.282 0.000 0.700 44 A CB 1.436 20.548 19.000 0.188 0.000 1.296 44 A HN 0.639 nan 8.150 nan 0.000 0.405 45 T N 1.430 116.169 114.554 0.309 0.000 2.792 45 T HA 0.621 4.971 4.350 0.000 0.000 0.280 45 T C -0.099 174.738 174.700 0.228 0.000 0.990 45 T CA -0.276 61.974 62.100 0.250 0.000 0.960 45 T CB 1.008 69.977 68.868 0.168 0.000 0.939 45 T HN 1.585 nan 8.240 nan 0.000 0.439 46 V N -0.070 119.994 119.914 0.249 0.000 3.074 46 V HA 1.082 5.202 4.120 0.000 0.000 0.314 46 V C -0.820 175.437 176.094 0.271 0.000 1.117 46 V CA -1.352 61.093 62.300 0.241 0.000 1.014 46 V CB 1.603 33.570 31.823 0.239 0.000 1.057 46 V HN 1.140 nan 8.190 nan 0.000 0.438 47 A N 1.290 124.261 122.820 0.251 0.000 2.520 47 A HA 0.864 5.184 4.320 0.000 0.000 0.298 47 A C -0.107 177.681 177.584 0.341 0.000 1.051 47 A CA 0.001 52.199 52.037 0.269 0.000 0.690 47 A CB 1.512 20.631 19.000 0.198 0.000 1.281 47 A HN 1.868 nan 8.150 nan 0.000 0.402 48 T N -0.728 113.998 114.554 0.286 0.000 2.865 48 T HA 0.293 4.644 4.350 0.000 0.000 0.302 48 T C 0.962 175.765 174.700 0.173 0.000 1.078 48 T CA 0.523 62.730 62.100 0.178 0.000 0.942 48 T CB 0.213 69.110 68.868 0.048 0.000 1.387 48 T HN 0.702 nan 8.240 nan 0.000 0.557 49 Q N -0.229 119.522 119.800 -0.082 0.000 2.451 49 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 49 Q C 1.374 177.381 176.000 0.012 0.000 0.947 49 Q CA 0.962 56.778 55.803 0.021 0.000 0.937 49 Q CB -0.264 28.430 28.738 -0.073 0.000 1.025 49 Q HN 0.886 nan 8.270 nan 0.000 0.511 50 T N -3.024 111.523 114.554 -0.012 0.000 3.016 50 T HA 0.116 4.466 4.350 0.000 0.000 0.271 50 T C 0.217 174.890 174.700 -0.045 0.000 0.968 50 T CA -0.332 61.755 62.100 -0.021 0.000 0.891 50 T CB 0.345 69.193 68.868 -0.033 0.000 1.149 50 T HN 0.407 nan 8.240 nan 0.000 0.524 51 Q N 0.499 120.263 119.800 -0.060 0.000 2.633 51 Q HA 0.590 4.930 4.340 0.000 0.000 0.289 51 Q C -1.717 174.161 176.000 -0.204 0.000 0.940 51 Q CA -1.336 54.348 55.803 -0.198 0.000 0.785 51 Q CB 1.186 29.684 28.738 -0.401 0.000 1.467 51 Q HN 0.311 nan 8.270 nan 0.000 0.401 52 F N -0.127 119.560 119.950 -0.439 0.000 2.538 52 F HA 0.885 5.412 4.527 0.000 0.000 0.325 52 F C -1.765 173.620 175.800 -0.692 0.000 1.066 52 F CA -1.016 56.750 58.000 -0.390 0.000 0.946 52 F CB 1.412 40.256 39.000 -0.260 0.000 1.199 52 F HN 0.432 nan 8.300 nan 0.000 0.473 53 F N 1.606 121.474 119.950 -0.137 0.000 2.551 53 F HA 0.388 4.915 4.527 0.000 0.000 0.316 53 F C -0.173 175.566 175.800 -0.102 0.000 1.089 53 F CA -0.937 56.904 58.000 -0.265 0.000 0.915 53 F CB 1.337 40.241 39.000 -0.161 0.000 1.186 53 F HN 0.456 nan 8.300 nan 0.000 0.456 54 H N 2.133 121.286 119.070 0.138 0.000 2.646 54 H HA 0.485 5.041 4.556 0.000 0.000 0.325 54 H C -0.580 174.809 175.328 0.102 0.000 1.075 54 H CA -0.149 55.930 56.048 0.051 0.000 1.421 54 H CB 1.526 31.113 29.762 -0.291 0.000 1.461 54 H HN 0.282 nan 8.280 nan 0.000 0.525 55 V N 4.316 124.371 119.914 0.234 0.000 2.540 55 V HA 0.210 4.330 4.120 0.000 0.000 0.302 55 V C 0.095 176.206 176.094 0.027 0.000 1.035 55 V CA -1.054 61.293 62.300 0.079 0.000 0.873 55 V CB 1.811 33.648 31.823 0.023 0.000 0.992 55 V HN 0.611 nan 8.190 nan 0.000 0.428 56 K N 3.367 123.726 120.400 -0.068 0.000 2.267 56 K HA 0.518 4.838 4.320 0.000 0.000 0.282 56 K C -0.859 175.464 176.600 -0.461 0.000 1.078 56 K CA -0.435 55.698 56.287 -0.258 0.000 0.903 56 K CB 1.589 33.918 32.500 -0.286 0.000 1.111 56 K HN 0.476 nan 8.250 nan 0.000 0.475 57 V N 5.978 125.433 119.914 -0.766 0.000 2.304 57 V HA 0.090 4.210 4.120 0.000 0.000 0.262 57 V C 0.910 176.546 176.094 -0.764 0.000 1.061 57 V CA -0.328 61.414 62.300 -0.931 0.000 0.872 57 V CB 0.295 31.038 31.823 -1.800 0.000 1.077 57 V HN 0.765 nan 8.190 nan 0.000 0.480 58 L N 2.679 123.626 121.223 -0.461 0.000 2.591 58 L HA 0.254 4.594 4.340 0.000 0.000 0.228 58 L C 0.800 177.562 176.870 -0.179 0.000 1.133 58 L CA 0.276 54.931 54.840 -0.307 0.000 0.880 58 L CB -0.165 41.767 42.059 -0.211 0.000 1.033 58 L HN 0.585 nan 8.230 nan 0.000 0.450 59 N N 0.166 118.752 118.700 -0.191 0.000 2.626 59 N HA 0.051 4.791 4.740 0.000 0.000 0.242 59 N C 1.084 176.587 175.510 -0.012 0.000 1.005 59 N CA -0.113 52.893 53.050 -0.074 0.000 0.905 59 N CB 1.078 39.550 38.487 -0.024 0.000 1.128 59 N HN 0.045 nan 8.380 nan 0.000 0.512 60 T N -0.828 113.743 114.554 0.029 0.000 2.977 60 T HA -0.154 4.196 4.350 0.000 0.000 0.271 60 T C 1.525 176.307 174.700 0.137 0.000 1.105 60 T CA 1.306 63.494 62.100 0.147 0.000 1.116 60 T CB -0.411 68.496 68.868 0.067 0.000 0.878 60 T HN 0.385 nan 8.240 nan 0.000 0.509 61 S N 0.928 116.681 115.700 0.088 0.000 2.653 61 S HA 0.150 4.620 4.470 0.000 0.000 0.233 61 S C 1.408 176.081 174.600 0.121 0.000 0.970 61 S CA 0.179 58.425 58.200 0.077 0.000 0.947 61 S CB -0.841 62.389 63.200 0.050 0.000 0.771 61 S HN 0.616 nan 8.310 nan 0.000 0.538 62 L N -0.638 120.712 121.223 0.212 0.000 2.693 62 L HA 0.393 4.733 4.340 0.000 0.000 0.235 62 L C 2.096 179.211 176.870 0.409 0.000 1.127 62 L CA -0.219 54.816 54.840 0.324 0.000 0.914 62 L CB -0.040 42.275 42.059 0.427 0.000 1.193 62 L HN 0.121 nan 8.230 nan 0.000 0.502 63 K N 1.357 121.877 120.400 0.200 0.000 2.089 63 K HA -0.243 4.077 4.320 0.000 0.000 0.210 63 K C 1.768 178.374 176.600 0.010 0.000 1.048 63 K CA 1.794 58.011 56.287 -0.117 0.000 0.926 63 K CB 0.102 32.435 32.500 -0.278 0.000 0.714 63 K HN 0.236 nan 8.250 nan 0.000 0.448 64 E N 0.192 120.423 120.200 0.051 0.000 2.051 64 E HA -0.144 4.206 4.350 0.000 0.000 0.192 64 E C 1.783 178.422 176.600 0.066 0.000 0.991 64 E CA 1.564 57.988 56.400 0.040 0.000 0.799 64 E CB -0.043 29.674 29.700 0.028 0.000 0.748 64 E HN 0.270 nan 8.360 nan 0.000 0.449 65 K N -0.173 120.292 120.400 0.107 0.000 2.152 65 K HA -0.114 4.206 4.320 0.000 0.000 0.206 65 K C 1.205 177.767 176.600 -0.062 0.000 1.048 65 K CA 0.969 57.266 56.287 0.017 0.000 0.933 65 K CB -0.176 32.327 32.500 0.004 0.000 0.721 65 K HN 0.174 nan 8.250 nan 0.000 0.447 66 F N 1.964 121.960 119.950 0.078 0.000 2.664 66 F HA 0.031 4.558 4.527 0.000 0.000 0.301 66 F C 1.393 177.212 175.800 0.032 0.000 1.126 66 F CA -0.368 57.693 58.000 0.102 0.000 1.373 66 F CB -0.212 38.953 39.000 0.275 0.000 1.042 66 F HN 0.115 nan 8.300 nan 0.000 0.535 67 N N 0.477 119.240 118.700 0.106 0.000 2.512 67 N HA -0.036 4.704 4.740 0.000 0.000 0.183 67 N C 1.728 177.257 175.510 0.031 0.000 1.073 67 N CA 1.135 54.211 53.050 0.044 0.000 0.911 67 N CB -0.425 38.068 38.487 0.009 0.000 0.964 67 N HN 0.281 nan 8.380 nan 0.000 0.447 68 G N -0.014 108.799 108.800 0.022 0.000 2.179 68 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 68 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 68 G C 0.934 175.817 174.900 -0.028 0.000 0.977 68 G CA 0.623 45.723 45.100 -0.000 0.000 0.641 68 G HN 0.486 nan 8.290 nan 0.000 0.533 69 K N 0.275 120.658 120.400 -0.028 0.000 2.026 69 K HA -0.030 4.290 4.320 0.000 0.000 0.208 69 K C 1.481 178.051 176.600 -0.051 0.000 1.048 69 K CA 1.772 58.038 56.287 -0.034 0.000 0.929 69 K CB -0.074 32.410 32.500 -0.026 0.000 0.713 69 K HN 0.709 nan 8.250 nan 0.000 0.439 70 K N 0.024 120.387 120.400 -0.060 0.000 2.444 70 K HA 0.303 4.623 4.320 0.000 0.000 0.252 70 K C -0.462 176.079 176.600 -0.098 0.000 0.993 70 K CA -0.911 55.330 56.287 -0.077 0.000 0.847 70 K CB 1.399 33.864 32.500 -0.058 0.000 1.340 70 K HN -0.280 nan 8.250 nan 0.000 0.446 71 I N 2.682 123.182 120.570 -0.117 0.000 2.880 71 I HA -0.015 4.155 4.170 0.000 0.000 0.296 71 I C 0.730 176.805 176.117 -0.071 0.000 1.220 71 I CA 0.229 61.462 61.300 -0.111 0.000 1.435 71 I CB -0.768 37.172 38.000 -0.100 0.000 1.339 71 I HN 0.652 nan 8.210 nan 0.000 0.583 72 I N 4.060 124.583 120.570 -0.079 0.000 2.910 72 I HA 0.636 4.806 4.170 0.000 0.000 0.310 72 I C -0.596 175.489 176.117 -0.054 0.000 1.043 72 I CA -0.992 60.243 61.300 -0.109 0.000 1.053 72 I CB 2.186 40.030 38.000 -0.261 0.000 1.242 72 I HN 0.247 nan 8.210 nan 0.000 0.452 73 I N 3.946 124.482 120.570 -0.056 0.000 2.378 73 I HA 0.464 4.634 4.170 0.000 0.000 0.291 73 I C -0.662 175.426 176.117 -0.047 0.000 0.992 73 I CA -0.487 60.796 61.300 -0.028 0.000 1.154 73 I CB 1.880 39.879 38.000 -0.001 0.000 1.315 73 I HN 0.421 nan 8.210 nan 0.000 0.448 74 I N 5.552 126.090 120.570 -0.053 0.000 2.378 74 I HA 0.420 4.590 4.170 0.000 0.000 0.291 74 I C -0.030 176.156 176.117 0.115 0.000 0.992 74 I CA -0.066 61.215 61.300 -0.032 0.000 1.154 74 I CB 1.802 39.698 38.000 -0.172 0.000 1.315 74 I HN 0.656 nan 8.210 nan 0.000 0.448 75 S N 2.610 118.427 115.700 0.196 0.000 2.627 75 S HA 0.535 5.005 4.470 0.000 0.000 0.283 75 S C -0.674 174.050 174.600 0.207 0.000 1.127 75 S CA -0.768 57.582 58.200 0.250 0.000 0.863 75 S CB 2.032 65.293 63.200 0.100 0.000 1.121 75 S HN 0.683 nan 8.310 nan 0.000 0.479 76 D N 0.203 120.614 120.400 0.018 0.000 2.746 76 D HA -0.124 4.516 4.640 0.000 0.000 0.236 76 D C -0.435 175.868 176.300 0.004 0.000 1.129 76 D CA 1.433 55.402 54.000 -0.052 0.000 0.691 76 D CB -1.954 38.845 40.800 -0.001 0.000 1.077 76 D HN 0.683 nan 8.370 nan 0.000 0.432 77 Y N -1.969 118.320 120.300 -0.018 0.000 2.545 77 Y HA 0.730 5.280 4.550 0.000 0.000 0.324 77 Y C 0.178 176.080 175.900 0.002 0.000 1.220 77 Y CA -1.566 56.524 58.100 -0.018 0.000 1.290 77 Y CB 0.554 38.984 38.460 -0.050 0.000 1.355 77 Y HN -0.151 nan 8.280 nan 0.000 0.516 78 L N 1.302 122.644 121.223 0.199 0.000 2.325 78 L HA 0.436 4.777 4.340 0.000 0.000 0.278 78 L C -0.585 176.416 176.870 0.219 0.000 1.023 78 L CA -0.611 54.336 54.840 0.179 0.000 0.811 78 L CB 1.634 43.867 42.059 0.290 0.000 1.249 78 L HN 0.672 nan 8.230 nan 0.000 0.431 79 E N 2.786 123.102 120.200 0.194 0.000 2.129 79 E HA 0.571 4.921 4.350 0.000 0.000 0.268 79 E C -1.657 175.087 176.600 0.240 0.000 0.900 79 E CA -0.465 56.029 56.400 0.157 0.000 0.755 79 E CB 1.509 31.295 29.700 0.144 0.000 1.117 79 E HN 0.498 nan 8.360 nan 0.000 0.410 80 Y N -1.062 119.304 120.300 0.110 0.000 2.702 80 Y HA 0.278 4.828 4.550 0.000 0.000 0.336 80 Y C -0.683 175.287 175.900 0.117 0.000 1.203 80 Y CA -1.390 56.768 58.100 0.097 0.000 1.072 80 Y CB 0.722 39.231 38.460 0.081 0.000 1.327 80 Y HN 0.268 nan 8.280 nan 0.000 0.456 81 D N 1.147 121.709 120.400 0.270 0.000 2.837 81 D HA -0.206 4.434 4.640 0.000 0.000 0.230 81 D C 0.350 176.721 176.300 0.119 0.000 1.152 81 D CA 1.706 55.826 54.000 0.200 0.000 0.736 81 D CB -1.401 39.558 40.800 0.265 0.000 1.084 81 D HN 0.936 nan 8.370 nan 0.000 0.429 82 S N -3.092 112.666 115.700 0.096 0.000 3.358 82 S HA -0.261 4.210 4.470 0.000 0.000 0.309 82 S C 0.383 175.028 174.600 0.074 0.000 1.247 82 S CA 1.446 59.690 58.200 0.073 0.000 0.961 82 S CB -1.396 61.843 63.200 0.066 0.000 1.074 82 S HN 0.648 nan 8.310 nan 0.000 0.625 83 L N -2.591 118.654 121.223 0.035 0.000 2.250 83 L HA 0.928 5.268 4.340 0.000 0.000 0.252 83 L C -0.481 176.351 176.870 -0.065 0.000 1.054 83 L CA -1.232 53.632 54.840 0.040 0.000 0.856 83 L CB 0.805 42.910 42.059 0.075 0.000 1.443 83 L HN 0.022 nan 8.230 nan 0.000 0.427 84 L N 0.456 121.646 121.223 -0.056 0.000 2.334 84 L HA 0.661 5.001 4.340 0.000 0.000 0.276 84 L C -0.421 176.379 176.870 -0.116 0.000 1.014 84 L CA -0.451 54.325 54.840 -0.106 0.000 0.815 84 L CB 1.820 43.726 42.059 -0.256 0.000 1.268 84 L HN 0.792 nan 8.230 nan 0.000 0.428 85 E N 2.383 122.547 120.200 -0.061 0.000 2.155 85 E HA 0.430 4.780 4.350 0.000 0.000 0.264 85 E C -1.733 174.873 176.600 0.009 0.000 0.886 85 E CA -0.584 55.787 56.400 -0.049 0.000 0.752 85 E CB 2.182 31.905 29.700 0.039 0.000 1.133 85 E HN 0.344 nan 8.360 nan 0.000 0.414 86 V N 5.852 125.722 119.914 -0.074 0.000 2.347 86 V HA 0.260 4.380 4.120 0.000 0.000 0.280 86 V C -0.015 176.030 176.094 -0.083 0.000 1.021 86 V CA -0.558 61.722 62.300 -0.033 0.000 0.847 86 V CB 0.779 32.581 31.823 -0.035 0.000 0.990 86 V HN 0.759 nan 8.190 nan 0.000 0.444 87 N N 2.982 121.671 118.700 -0.019 0.000 3.294 87 N HA 0.351 5.091 4.740 0.000 0.000 0.355 87 N C 0.342 175.852 175.510 0.001 0.000 1.497 87 N CA -0.888 52.145 53.050 -0.029 0.000 0.707 87 N CB 0.812 39.295 38.487 -0.007 0.000 1.732 87 N HN 0.267 nan 8.380 nan 0.000 0.640 88 E N -0.939 119.264 120.200 0.004 0.000 2.516 88 E HA 0.006 4.356 4.350 0.000 0.000 0.199 88 E C 0.131 176.743 176.600 0.019 0.000 1.069 88 E CA 0.638 57.045 56.400 0.012 0.000 0.876 88 E CB -0.073 29.632 29.700 0.008 0.000 0.843 88 E HN 0.584 nan 8.360 nan 0.000 0.530 89 E N -0.422 119.791 120.200 0.022 0.000 2.481 89 E HA 0.140 4.490 4.350 0.000 0.000 0.198 89 E C -0.048 176.571 176.600 0.031 0.000 1.027 89 E CA -0.149 56.265 56.400 0.022 0.000 0.900 89 E CB 0.731 30.441 29.700 0.017 0.000 0.993 89 E HN -0.032 nan 8.360 nan 0.000 0.482 90 S N 0.330 116.057 115.700 0.046 0.000 2.645 90 S HA 0.330 4.800 4.470 0.000 0.000 0.266 90 S C 0.055 174.695 174.600 0.067 0.000 1.258 90 S CA -0.344 57.898 58.200 0.071 0.000 0.990 90 S CB 1.399 64.660 63.200 0.102 0.000 0.967 90 S HN -0.028 nan 8.310 nan 0.000 0.556 91 T N 1.531 116.132 114.554 0.078 0.000 2.848 91 T HA 0.586 4.936 4.350 0.000 0.000 0.285 91 T C -1.021 173.715 174.700 0.060 0.000 0.995 91 T CA -0.531 61.605 62.100 0.060 0.000 0.970 91 T CB 1.214 70.108 68.868 0.043 0.000 0.976 91 T HN 0.320 nan 8.240 nan 0.000 0.441 92 V N 3.047 122.988 119.914 0.045 0.000 2.577 92 V HA 0.826 4.946 4.120 0.000 0.000 0.303 92 V C -0.160 175.925 176.094 -0.014 0.000 1.042 92 V CA -0.747 61.554 62.300 0.002 0.000 0.872 92 V CB 1.677 33.498 31.823 -0.002 0.000 0.998 92 V HN 1.122 nan 8.190 nan 0.000 0.423 102 E N 1.476 121.751 120.200 0.124 0.000 2.244 102 E HA 0.527 4.877 4.350 0.000 0.000 0.266 102 E C -1.310 175.414 176.600 0.208 0.000 0.914 102 E CA -1.045 55.358 56.400 0.005 0.000 0.794 102 E CB 2.871 32.578 29.700 0.011 0.000 1.210 102 E HN 0.735 nan 8.360 nan 0.000 0.414 103 V N 2.555 122.533 119.914 0.105 0.000 2.432 103 V HA 0.351 4.471 4.120 0.000 0.000 0.275 103 V C -2.377 173.765 176.094 0.080 0.000 1.043 103 V CA -1.837 60.558 62.300 0.158 0.000 0.925 103 V CB 1.072 32.979 31.823 0.140 0.000 0.985 103 V HN 0.438 nan 8.190 nan 0.000 0.466 104 P HA 0.239 nan 4.420 nan 0.000 0.269 104 P C 0.343 177.655 177.300 0.019 0.000 1.215 104 P CA -0.003 63.121 63.100 0.041 0.000 0.780 104 P CB 0.537 32.259 31.700 0.037 0.000 0.898 105 N N 1.279 119.983 118.700 0.006 0.000 2.149 105 N HA -0.167 4.573 4.740 0.000 0.000 0.188 105 N C 1.306 176.807 175.510 -0.016 0.000 1.019 105 N CA 1.411 54.456 53.050 -0.008 0.000 0.857 105 N CB -0.239 38.242 38.487 -0.010 0.000 0.997 105 N HN 0.331 nan 8.380 nan 0.000 0.426 106 K N -0.163 120.233 120.400 -0.008 0.000 2.113 106 K HA -0.091 4.229 4.320 0.000 0.000 0.208 106 K C 1.791 178.382 176.600 -0.014 0.000 1.047 106 K CA 1.149 57.430 56.287 -0.010 0.000 0.928 106 K CB -0.098 32.401 32.500 -0.001 0.000 0.716 106 K HN 0.274 nan 8.250 nan 0.000 0.446 107 I N 0.128 120.696 120.570 -0.002 0.000 2.584 107 I HA -0.170 4.000 4.170 0.000 0.000 0.255 107 I C 1.990 178.076 176.117 -0.053 0.000 1.145 107 I CA 0.649 61.954 61.300 0.008 0.000 1.462 107 I CB -0.029 37.999 38.000 0.047 0.000 1.102 107 I HN 0.098 nan 8.210 nan 0.000 0.433 108 I N 1.060 121.598 120.570 -0.054 0.000 2.179 108 I HA -0.293 3.877 4.170 0.000 0.000 0.242 108 I C 2.154 178.186 176.117 -0.141 0.000 1.088 108 I CA 1.313 62.558 61.300 -0.092 0.000 1.357 108 I CB -0.426 37.543 38.000 -0.052 0.000 1.051 108 I HN 0.282 nan 8.210 nan 0.000 0.409 109 N N 0.651 119.288 118.700 -0.105 0.000 2.166 109 N HA -0.201 4.539 4.740 0.000 0.000 0.186 109 N C 1.878 177.296 175.510 -0.154 0.000 1.019 109 N CA 1.124 54.108 53.050 -0.110 0.000 0.856 109 N CB -0.424 38.021 38.487 -0.070 0.000 0.993 109 N HN 0.288 nan 8.380 nan 0.000 0.426 110 R N 0.757 121.164 120.500 -0.155 0.000 2.073 110 R HA 0.013 4.353 4.340 0.000 0.000 0.234 110 R C 1.931 177.936 176.300 -0.492 0.000 1.134 110 R CA 1.407 57.404 56.100 -0.170 0.000 0.952 110 R CB -0.281 30.005 30.300 -0.022 0.000 0.850 110 R HN 0.187 nan 8.270 nan 0.000 0.433 111 A N 1.237 123.546 122.820 -0.852 0.000 2.125 111 A HA -0.171 4.149 4.320 0.000 0.000 0.219 111 A C 1.557 178.669 177.584 -0.787 0.000 1.156 111 A CA 1.738 52.808 52.037 -1.612 0.000 0.671 111 A CB -0.281 18.045 19.000 -1.125 0.000 0.794 111 A HN 0.548 nan 8.150 nan 0.000 0.459 112 K N 0.520 120.668 120.400 -0.420 0.000 2.447 112 K HA 0.157 4.478 4.320 0.000 0.000 0.205 112 K C 0.075 176.563 176.600 -0.187 0.000 1.059 112 K CA -0.149 55.994 56.287 -0.239 0.000 1.065 112 K CB 0.032 32.431 32.500 -0.168 0.000 0.885 112 K HN 0.569 nan 8.250 nan 0.000 0.545 113 E N 1.632 121.725 120.200 -0.179 0.000 2.398 113 E HA 0.062 4.412 4.350 0.000 0.000 0.263 113 E C -1.007 175.523 176.600 -0.117 0.000 1.046 113 E CA 0.058 56.384 56.400 -0.124 0.000 0.908 113 E CB 0.681 30.333 29.700 -0.081 0.000 0.963 113 E HN -0.032 nan 8.360 nan 0.000 0.431 114 T N 3.619 118.085 114.554 -0.146 0.000 2.807 114 T HA 0.296 4.646 4.350 0.000 0.000 0.279 114 T C -0.275 174.376 174.700 -0.082 0.000 0.993 114 T CA -0.761 61.222 62.100 -0.194 0.000 0.970 114 T CB 0.772 69.375 68.868 -0.442 0.000 0.950 114 T HN 0.293 nan 8.240 nan 0.000 0.441 115 L N 3.674 124.904 121.223 0.011 0.000 2.453 115 L HA 0.236 4.576 4.340 0.000 0.000 0.272 115 L C 0.919 177.854 176.870 0.109 0.000 1.182 115 L CA 0.023 54.904 54.840 0.068 0.000 0.858 115 L CB 0.048 42.168 42.059 0.102 0.000 1.120 115 L HN 0.383 nan 8.230 nan 0.000 0.474 116 K N 3.720 124.164 120.400 0.073 0.000 2.485 116 K HA 0.019 4.339 4.320 0.000 0.000 0.277 116 K C 1.359 178.018 176.600 0.098 0.000 0.990 116 K CA 0.256 56.595 56.287 0.086 0.000 0.994 116 K CB 0.396 32.928 32.500 0.053 0.000 0.906 116 K HN 0.507 nan 8.250 nan 0.000 0.488 117 I N 1.706 122.335 120.570 0.098 0.000 2.361 117 I HA -0.304 3.866 4.170 0.000 0.000 0.251 117 I C 1.897 178.046 176.117 0.052 0.000 1.133 117 I CA 1.255 62.566 61.300 0.018 0.000 1.413 117 I CB -0.261 37.734 38.000 -0.009 0.000 1.073 117 I HN 0.645 nan 8.210 nan 0.000 0.424 118 D N 1.508 121.973 120.400 0.107 0.000 2.144 118 D HA -0.204 4.437 4.640 0.000 0.000 0.199 118 D C 2.007 178.373 176.300 0.111 0.000 0.984 118 D CA 1.347 55.432 54.000 0.143 0.000 0.834 118 D CB -0.351 40.501 40.800 0.087 0.000 0.955 118 D HN 0.209 nan 8.370 nan 0.000 0.465 119 I N 0.881 121.493 120.570 0.069 0.000 2.252 119 I HA -0.119 4.051 4.170 0.000 0.000 0.245 119 I C 2.718 178.858 176.117 0.039 0.000 1.102 119 I CA 0.372 61.705 61.300 0.055 0.000 1.385 119 I CB -1.088 36.941 38.000 0.048 0.000 1.064 119 I HN 0.063 nan 8.210 nan 0.000 0.414 120 L N -0.194 121.029 121.223 0.000 0.000 2.079 120 L HA -0.250 4.090 4.340 0.000 0.000 0.210 120 L C 2.632 179.441 176.870 -0.103 0.000 1.081 120 L CA 1.175 55.975 54.840 -0.066 0.000 0.752 120 L CB -0.825 41.150 42.059 -0.140 0.000 0.896 120 L HN 0.329 nan 8.230 nan 0.000 0.433 121 H N 0.057 119.128 119.070 0.002 0.000 2.489 121 H HA -0.102 4.454 4.556 0.000 0.000 0.293 121 H C 1.910 177.243 175.328 0.008 0.000 1.066 121 H CA 1.088 57.135 56.048 -0.001 0.000 1.305 121 H CB 0.197 29.956 29.762 -0.006 0.000 1.386 121 H HN 0.367 nan 8.280 nan 0.000 0.551 122 K N 0.249 120.714 120.400 0.109 0.000 2.361 122 K HA 0.025 4.345 4.320 0.000 0.000 0.194 122 K C 0.513 177.144 176.600 0.052 0.000 1.032 122 K CA -0.100 56.231 56.287 0.073 0.000 1.048 122 K CB 0.640 33.177 32.500 0.062 0.000 0.842 122 K HN 0.124 nan 8.250 nan 0.000 0.526 123 Q N 0.564 120.390 119.800 0.043 0.000 2.417 123 Q HA 0.203 4.543 4.340 0.000 0.000 0.241 123 Q C -0.268 175.756 176.000 0.039 0.000 1.008 123 Q CA -0.041 55.785 55.803 0.039 0.000 0.901 123 Q CB 0.907 29.667 28.738 0.036 0.000 1.259 123 Q HN 0.146 nan 8.270 nan 0.000 0.489 124 A N 1.679 124.523 122.820 0.041 0.000 2.477 124 A HA 0.156 4.476 4.320 0.000 0.000 0.246 124 A C 0.450 178.059 177.584 0.042 0.000 1.078 124 A CA -0.026 52.035 52.037 0.040 0.000 0.770 124 A CB 0.227 19.251 19.000 0.040 0.000 1.011 124 A HN 0.606 nan 8.150 nan 0.000 0.494 125 S N 1.233 116.956 115.700 0.039 0.000 2.560 125 S HA 0.422 4.892 4.470 0.000 0.000 0.284 125 S C 1.515 176.141 174.600 0.043 0.000 1.327 125 S CA 1.166 59.389 58.200 0.038 0.000 1.055 125 S CB 0.064 63.285 63.200 0.035 0.000 0.868 125 S HN 2.378 nan 8.310 nan 0.000 0.506 126 G N 4.281 113.110 108.800 0.048 0.000 2.258 126 G HA2 -0.237 3.723 3.960 0.000 0.000 0.233 126 G HA3 -0.237 3.723 3.960 0.000 0.000 0.233 126 G C 0.077 175.020 174.900 0.072 0.000 1.006 126 G CA -0.025 45.108 45.100 0.056 0.000 0.620 126 G HN 0.714 nan 8.290 nan 0.000 0.511 127 N N 1.145 119.888 118.700 0.072 0.000 2.345 127 N HA 0.284 5.024 4.740 0.000 0.000 0.243 127 N C 0.534 176.107 175.510 0.104 0.000 1.246 127 N CA 0.302 53.405 53.050 0.089 0.000 0.863 127 N CB 0.386 38.922 38.487 0.081 0.000 1.096 127 N HN 0.278 nan 8.380 nan 0.000 0.446 128 I N 1.719 122.369 120.570 0.135 0.000 2.428 128 I HA 0.271 4.441 4.170 0.000 0.000 0.296 128 I C -0.061 176.164 176.117 0.179 0.000 0.985 128 I CA -0.549 60.842 61.300 0.151 0.000 1.260 128 I CB 1.152 39.268 38.000 0.193 0.000 1.389 128 I HN 0.071 nan 8.210 nan 0.000 0.484 129 V N 7.400 127.398 119.914 0.139 0.000 2.531 129 V HA 0.416 4.536 4.120 0.000 0.000 0.301 129 V C -0.901 175.229 176.094 0.060 0.000 1.034 129 V CA -0.721 61.673 62.300 0.156 0.000 0.865 129 V CB 1.853 33.744 31.823 0.114 0.000 0.995 129 V HN 0.483 nan 8.190 nan 0.000 0.424 130 Y N 1.942 122.231 120.300 -0.018 0.000 2.509 130 Y HA 0.902 5.452 4.550 0.000 0.000 0.341 130 Y C 0.718 176.542 175.900 -0.127 0.000 1.038 130 Y CA -0.193 57.816 58.100 -0.152 0.000 1.089 130 Y CB 2.615 40.862 38.460 -0.356 0.000 1.241 130 Y HN 0.873 nan 8.280 nan 0.000 0.468 131 G N 0.014 108.730 108.800 -0.141 0.000 2.340 131 G HA2 0.370 4.330 3.960 0.000 0.000 0.300 131 G HA3 0.370 4.330 3.960 0.000 0.000 0.300 131 G C -2.472 172.008 174.900 -0.701 0.000 1.488 131 G CA -0.915 43.905 45.100 -0.467 0.000 0.878 131 G HN 0.444 nan 8.290 nan 0.000 0.618 132 V N 0.905 120.320 119.914 -0.832 0.000 2.370 132 V HA 0.818 4.938 4.120 0.000 0.000 0.283 132 V C -0.522 175.130 176.094 -0.736 0.000 1.023 132 V CA -0.205 61.738 62.300 -0.595 0.000 0.857 132 V CB 0.437 32.049 31.823 -0.350 0.000 0.985 132 V HN 0.587 nan 8.190 nan 0.000 0.443 136 H N 3.202 122.289 119.070 0.029 0.000 2.406 136 H HA 0.381 4.937 4.556 0.000 0.000 0.304 136 H C -0.344 174.996 175.328 0.019 0.000 1.042 136 H CA 0.336 56.396 56.048 0.020 0.000 1.360 136 H CB 0.786 30.557 29.762 0.015 0.000 1.448 136 H HN 0.525 nan 8.280 nan 0.000 0.553 137 K N 0.691 121.040 120.400 -0.085 0.000 2.508 137 K HA 0.289 4.609 4.320 0.000 0.000 0.260 137 K C -1.357 175.220 176.600 -0.039 0.000 0.949 137 K CA -0.785 55.419 56.287 -0.138 0.000 0.834 137 K CB 3.311 35.718 32.500 -0.155 0.000 1.365 137 K HN -0.004 nan 8.250 nan 0.000 0.437 138 K N 1.384 121.744 120.400 -0.066 0.000 2.471 138 K HA 0.354 4.674 4.320 0.000 0.000 0.252 138 K C -1.512 175.012 176.600 -0.127 0.000 0.938 138 K CA -0.348 55.874 56.287 -0.108 0.000 0.796 138 K CB 1.982 34.436 32.500 -0.077 0.000 1.161 138 K HN 0.480 nan 8.250 nan 0.000 0.425 139 T N 3.088 117.546 114.554 -0.160 0.000 2.791 139 T HA 0.271 4.621 4.350 0.000 0.000 0.288 139 T C -0.955 173.670 174.700 -0.126 0.000 0.999 139 T CA -0.511 61.522 62.100 -0.113 0.000 0.952 139 T CB 1.145 69.967 68.868 -0.076 0.000 0.938 139 T HN 0.284 nan 8.240 nan 0.000 0.444 140 V N 5.689 125.553 119.914 -0.083 0.000 2.318 140 V HA 0.318 4.438 4.120 0.000 0.000 0.271 140 V C 0.340 176.452 176.094 0.031 0.000 1.030 140 V CA -0.757 61.522 62.300 -0.036 0.000 0.844 140 V CB 0.369 32.151 31.823 -0.068 0.000 1.015 140 V HN 0.801 nan 8.190 nan 0.000 0.460 141 N N 2.574 121.318 118.700 0.073 0.000 2.593 141 N HA 0.255 4.995 4.740 0.000 0.000 0.304 141 N C 1.158 176.719 175.510 0.085 0.000 1.296 141 N CA -0.729 52.348 53.050 0.045 0.000 0.950 141 N CB 0.659 39.144 38.487 -0.003 0.000 1.127 141 N HN 0.654 nan 8.380 nan 0.000 0.587 142 Q N 0.312 120.122 119.800 0.016 0.000 2.020 142 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 142 Q C 0.582 176.533 176.000 -0.081 0.000 0.982 142 Q CA 1.669 57.478 55.803 0.011 0.000 0.838 142 Q CB 0.186 28.918 28.738 -0.010 0.000 0.899 142 Q HN 0.397 nan 8.270 nan 0.000 0.423 143 K N -0.566 119.689 120.400 -0.242 0.000 2.440 143 K HA 0.122 4.442 4.320 0.000 0.000 0.207 143 K C -0.184 175.998 176.600 -0.696 0.000 1.112 143 K CA 0.469 56.485 56.287 -0.451 0.000 1.036 143 K CB 1.546 33.924 32.500 -0.203 0.000 0.935 143 K HN 0.252 nan 8.250 nan 0.000 0.564 144 T N -1.233 113.046 114.554 -0.459 0.000 2.907 144 T HA 0.437 4.788 4.350 0.000 0.000 0.292 144 T C -0.261 174.459 174.700 0.034 0.000 1.043 144 T CA -0.635 61.340 62.100 -0.209 0.000 1.003 144 T CB 2.327 71.148 68.868 -0.079 0.000 1.084 144 T HN -0.240 nan 8.240 nan 0.000 0.483 145 T N 3.160 117.800 114.554 0.144 0.000 2.829 145 T HA 0.553 4.903 4.350 0.000 0.000 0.280 145 T C -0.330 174.230 174.700 -0.235 0.000 0.999 145 T CA -0.779 61.273 62.100 -0.079 0.000 0.983 145 T CB 0.707 69.420 68.868 -0.259 0.000 0.968 145 T HN 0.592 nan 8.240 nan 0.000 0.446 146 I N 3.943 124.348 120.570 -0.276 0.000 2.328 146 I HA 0.283 4.453 4.170 0.000 0.000 0.287 146 I C -0.821 175.140 176.117 -0.259 0.000 1.012 146 I CA -0.827 60.368 61.300 -0.174 0.000 1.195 146 I CB 0.188 38.146 38.000 -0.070 0.000 1.350 146 I HN 0.662 nan 8.210 nan 0.000 0.464 147 Y N 3.884 124.186 120.300 0.003 0.000 2.367 147 Y HA 0.290 4.840 4.550 0.000 0.000 0.342 147 Y C 0.897 176.775 175.900 -0.036 0.000 0.979 147 Y CA -0.516 57.570 58.100 -0.023 0.000 1.161 147 Y CB 0.995 39.426 38.460 -0.047 0.000 1.155 147 Y HN 0.448 nan 8.280 nan 0.000 0.503 148 E N 5.544 125.812 120.200 0.113 0.000 2.152 148 E HA 0.255 4.605 4.350 0.000 0.000 0.285 148 E C -0.603 176.051 176.600 0.091 0.000 1.043 148 E CA -0.353 56.100 56.400 0.089 0.000 0.839 148 E CB 0.633 30.406 29.700 0.121 0.000 1.069 148 E HN 0.752 nan 8.360 nan 0.000 0.399 149 I N 0.592 121.167 120.570 0.009 0.000 2.707 149 I HA 0.560 4.730 4.170 0.000 0.000 0.309 149 I C -0.349 175.763 176.117 -0.007 0.000 1.001 149 I CA -0.888 60.403 61.300 -0.015 0.000 1.129 149 I CB 1.770 39.675 38.000 -0.158 0.000 1.308 149 I HN 0.309 nan 8.210 nan 0.000 0.466 150 Q N 2.145 121.964 119.800 0.032 0.000 2.418 150 Q HA 0.426 4.766 4.340 0.000 0.000 0.282 150 Q C -2.058 173.974 176.000 0.055 0.000 1.044 150 Q CA -0.619 55.192 55.803 0.013 0.000 0.813 150 Q CB 2.673 31.384 28.738 -0.045 0.000 1.428 150 Q HN 0.932 nan 8.270 nan 0.000 0.402 151 D N -0.196 120.229 120.400 0.043 0.000 2.744 151 D HA 0.121 4.761 4.640 0.000 0.000 0.304 151 D C 0.057 176.367 176.300 0.017 0.000 1.179 151 D CA -0.408 53.619 54.000 0.044 0.000 1.024 151 D CB 0.118 40.964 40.800 0.077 0.000 1.453 151 D HN 0.588 nan 8.370 nan 0.000 0.529 152 D N -0.887 119.521 120.400 0.013 0.000 2.411 152 D HA -0.168 4.472 4.640 0.000 0.000 0.226 152 D C 0.988 177.292 176.300 0.007 0.000 0.988 152 D CA 0.736 54.738 54.000 0.004 0.000 0.938 152 D CB 0.112 40.913 40.800 0.002 0.000 0.883 152 D HN 0.421 nan 8.370 nan 0.000 0.525 153 R N -1.409 119.101 120.500 0.018 0.000 2.556 153 R HA 0.380 4.720 4.340 0.000 0.000 0.276 153 R C 0.450 176.771 176.300 0.035 0.000 0.931 153 R CA 0.423 56.538 56.100 0.025 0.000 1.061 153 R CB 1.452 31.772 30.300 0.033 0.000 1.432 153 R HN 0.226 nan 8.270 nan 0.000 0.547 154 G N 0.235 109.058 108.800 0.037 0.000 2.340 154 G HA2 0.240 4.200 3.960 0.000 0.000 0.299 154 G HA3 0.240 4.200 3.960 0.000 0.000 0.299 154 G C -1.881 173.046 174.900 0.044 0.000 1.291 154 G CA -0.785 44.349 45.100 0.057 0.000 0.841 154 G HN 0.053 nan 8.290 nan 0.000 0.500 158 V N 1.298 121.228 119.914 0.027 0.000 2.444 158 V HA 0.476 4.596 4.120 0.000 0.000 0.294 158 V C -0.214 176.013 176.094 0.222 0.000 1.022 158 V CA -0.742 61.598 62.300 0.067 0.000 0.850 158 V CB 1.957 33.741 31.823 -0.065 0.000 0.992 158 V HN 0.396 nan 8.190 nan 0.000 0.426 159 V N 4.303 124.359 119.914 0.237 0.000 2.318 159 V HA 0.625 4.745 4.120 0.000 0.000 0.271 159 V C 0.787 177.057 176.094 0.293 0.000 1.030 159 V CA -0.293 62.131 62.300 0.206 0.000 0.844 159 V CB 1.363 33.252 31.823 0.110 0.000 1.015 159 V HN 0.932 nan 8.190 nan 0.000 0.460 160 G N 3.266 112.280 108.800 0.357 0.000 2.335 160 G HA2 0.634 4.594 3.960 0.000 0.000 0.314 160 G HA3 0.634 4.594 3.960 0.000 0.000 0.314 160 G C -0.022 175.022 174.900 0.239 0.000 1.129 160 G CA -0.139 45.195 45.100 0.389 0.000 0.912 160 G HN 0.728 nan 8.290 nan 0.000 0.443 161 T N -0.563 114.078 114.554 0.144 0.000 2.910 161 T HA 0.832 5.182 4.350 0.000 0.000 0.287 161 T C 1.078 175.852 174.700 0.122 0.000 1.050 161 T CA 0.416 62.561 62.100 0.076 0.000 1.011 161 T CB 1.513 70.381 68.868 -0.000 0.000 1.195 161 T HN 2.147 nan 8.240 nan 0.000 0.540 162 G N 1.584 110.451 108.800 0.111 0.000 2.583 162 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 162 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 162 G C 0.991 176.008 174.900 0.195 0.000 1.203 162 G CA 0.862 46.044 45.100 0.138 0.000 0.987 162 G HN 1.271 nan 8.290 nan 0.000 0.554 163 Q N 0.054 119.978 119.800 0.207 0.000 2.500 163 Q HA -0.014 4.326 4.340 0.000 0.000 0.213 163 Q C 2.219 178.336 176.000 0.196 0.000 0.974 163 Q CA 2.313 58.254 55.803 0.230 0.000 0.918 163 Q CB -0.636 28.297 28.738 0.325 0.000 0.980 163 Q HN 0.708 nan 8.270 nan 0.000 0.505 164 C N 0.923 120.339 119.300 0.194 0.000 2.906 164 C HA 0.226 4.686 4.460 0.000 0.000 0.274 164 C C 0.661 175.856 174.990 0.341 0.000 1.257 164 C CA -0.608 58.539 59.018 0.214 0.000 1.695 164 C CB -1.719 26.147 27.740 0.209 0.000 1.958 164 C HN 0.491 nan 8.230 nan 0.000 0.619 165 H N 1.795 120.971 119.070 0.177 0.000 2.580 165 H HA 0.285 4.841 4.556 0.000 0.000 0.322 165 H C 0.686 176.094 175.328 0.134 0.000 1.082 165 H CA 0.725 56.861 56.048 0.146 0.000 1.383 165 H CB 0.186 30.000 29.762 0.086 0.000 1.450 165 H HN 0.144 nan 8.280 nan 0.000 0.505 166 N N 3.293 121.811 118.700 -0.304 0.000 2.758 166 N HA -0.212 4.528 4.740 0.000 0.000 0.248 166 N C -1.196 174.279 175.510 -0.059 0.000 1.076 166 N CA 0.435 53.289 53.050 -0.327 0.000 0.696 166 N CB -1.426 36.692 38.487 -0.616 0.000 0.979 166 N HN 0.570 nan 8.380 nan 0.000 0.550 167 I N 1.909 122.543 120.570 0.107 0.000 2.471 167 I HA 0.183 4.353 4.170 0.000 0.000 0.286 167 I C -1.471 174.695 176.117 0.083 0.000 1.079 167 I CA -1.631 59.721 61.300 0.086 0.000 1.398 167 I CB 0.666 38.697 38.000 0.051 0.000 1.403 167 I HN 0.090 nan 8.210 nan 0.000 0.530 168 P HA 0.148 nan 4.420 nan 0.000 0.266 168 P C -1.058 176.261 177.300 0.032 0.000 1.215 168 P CA -0.166 62.950 63.100 0.028 0.000 0.763 168 P CB 0.260 31.969 31.700 0.015 0.000 0.806 169 C N 1.443 120.770 119.300 0.045 0.000 3.292 169 C HA 0.678 5.139 4.460 0.000 0.000 0.338 169 C C -1.187 173.826 174.990 0.039 0.000 1.323 169 C CA -0.843 58.199 59.018 0.041 0.000 1.232 169 C CB 2.225 29.999 27.740 0.056 0.000 1.517 169 C HN 0.521 nan 8.230 nan 0.000 0.470 170 E N -0.101 120.115 120.200 0.027 0.000 2.393 170 E HA 0.367 4.717 4.350 0.000 0.000 0.273 170 E C -1.044 175.565 176.600 0.015 0.000 0.918 170 E CA -0.548 55.861 56.400 0.015 0.000 0.773 170 E CB 1.995 31.698 29.700 0.005 0.000 1.275 170 E HN 0.908 nan 8.360 nan 0.000 0.451 171 E N 0.056 120.256 120.200 -0.000 0.000 2.900 171 E HA -0.017 4.333 4.350 0.000 0.000 0.259 171 E C 0.640 177.250 176.600 0.017 0.000 0.918 171 E CA 1.485 57.884 56.400 -0.002 0.000 0.960 171 E CB -0.154 29.523 29.700 -0.039 0.000 0.908 171 E HN 0.768 nan 8.360 nan 0.000 0.511 172 G N 3.833 112.654 108.800 0.035 0.000 2.176 172 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 172 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 172 G C -0.287 174.626 174.900 0.021 0.000 0.986 172 G CA 0.049 45.169 45.100 0.033 0.000 0.643 172 G HN 0.643 nan 8.290 nan 0.000 0.522 173 D N 1.052 121.463 120.400 0.018 0.000 2.302 173 D HA 0.380 5.020 4.640 0.000 0.000 0.248 173 D C 0.584 176.883 176.300 -0.002 0.000 1.094 173 D CA 0.130 54.133 54.000 0.005 0.000 0.897 173 D CB 0.803 41.603 40.800 0.001 0.000 1.200 173 D HN 0.225 nan 8.370 nan 0.000 0.429 174 K N 1.956 122.346 120.400 -0.016 0.000 2.297 174 K HA 0.320 4.640 4.320 0.000 0.000 0.286 174 K C -0.258 176.308 176.600 -0.057 0.000 1.053 174 K CA -0.396 55.872 56.287 -0.032 0.000 0.940 174 K CB 1.033 33.505 32.500 -0.046 0.000 1.019 174 K HN 0.251 nan 8.250 nan 0.000 0.475 175 L N 3.512 124.693 121.223 -0.070 0.000 2.265 175 L HA 0.251 4.591 4.340 0.000 0.000 0.289 175 L C 0.111 176.888 176.870 -0.156 0.000 1.033 175 L CA -0.609 54.153 54.840 -0.130 0.000 0.814 175 L CB 1.349 43.295 42.059 -0.188 0.000 1.203 175 L HN 0.550 nan 8.230 nan 0.000 0.423 176 Q N 4.266 123.957 119.800 -0.181 0.000 2.296 176 Q HA 0.494 4.834 4.340 0.000 0.000 0.257 176 Q C -1.342 174.457 176.000 -0.335 0.000 0.942 176 Q CA -0.431 55.209 55.803 -0.271 0.000 0.939 176 Q CB 1.039 29.649 28.738 -0.213 0.000 1.198 176 Q HN 0.575 nan 8.270 nan 0.000 0.429 177 L N 4.741 125.717 121.223 -0.412 0.000 2.307 177 L HA 0.511 4.851 4.340 0.000 0.000 0.284 177 L C -0.939 175.649 176.870 -0.471 0.000 1.023 177 L CA -0.735 53.884 54.840 -0.369 0.000 0.810 177 L CB 0.799 42.545 42.059 -0.521 0.000 1.231 177 L HN 0.636 nan 8.230 nan 0.000 0.423 178 F N 1.349 121.231 119.950 -0.113 0.000 2.449 178 F HA 0.323 4.850 4.527 0.000 0.000 0.342 178 F C 0.687 176.106 175.800 -0.636 0.000 1.127 178 F CA -0.787 56.881 58.000 -0.554 0.000 0.975 178 F CB 1.434 40.108 39.000 -0.544 0.000 1.146 178 F HN 0.603 nan 8.300 nan 0.000 0.444 179 C N 3.590 122.156 119.300 -1.223 0.000 4.545 179 C HA -0.241 4.219 4.460 0.000 0.000 0.300 179 C C -0.241 174.642 174.990 -0.178 0.000 1.337 179 C CA -0.800 57.837 59.018 -0.634 0.000 2.032 179 C CB -2.832 24.761 27.740 -0.245 0.000 1.236 179 C HN 0.587 nan 8.230 nan 0.000 0.774 180 F N 0.623 120.418 119.950 -0.258 0.000 2.371 180 F HA 0.608 5.136 4.527 0.000 0.000 0.329 180 F C 0.669 176.435 175.800 -0.057 0.000 1.107 180 F CA -0.132 57.802 58.000 -0.111 0.000 1.137 180 F CB 0.551 39.484 39.000 -0.112 0.000 1.214 180 F HN 0.296 nan 8.300 nan 0.000 0.536 181 R N 2.713 123.273 120.500 0.099 0.000 2.229 181 R HA 0.424 4.764 4.340 0.000 0.000 0.328 181 R C -1.301 175.050 176.300 0.085 0.000 1.009 181 R CA -0.470 55.676 56.100 0.077 0.000 0.864 181 R CB 0.538 30.860 30.300 0.037 0.000 1.085 181 R HN 0.769 nan 8.270 nan 0.000 0.453 182 L N 4.810 126.074 121.223 0.069 0.000 2.418 182 L HA 0.332 4.672 4.340 0.000 0.000 0.274 182 L C -0.306 176.587 176.870 0.038 0.000 1.135 182 L CA 0.158 55.023 54.840 0.041 0.000 0.870 182 L CB 0.152 42.230 42.059 0.031 0.000 1.154 182 L HN 0.661 nan 8.230 nan 0.000 0.462 183 R N 5.333 125.852 120.500 0.032 0.000 2.513 183 R HA 0.354 4.694 4.340 0.000 0.000 0.301 183 R C -1.269 175.050 176.300 0.032 0.000 0.968 183 R CA -0.842 55.278 56.100 0.032 0.000 0.872 183 R CB 1.466 31.785 30.300 0.033 0.000 1.177 183 R HN 0.556 nan 8.270 nan 0.000 0.444 184 K N 3.894 124.314 120.400 0.034 0.000 2.265 184 K HA 0.267 4.587 4.320 0.000 0.000 0.267 184 K C -1.322 175.297 176.600 0.031 0.000 0.994 184 K CA -0.467 55.843 56.287 0.038 0.000 0.860 184 K CB 1.097 33.622 32.500 0.041 0.000 1.099 184 K HN 0.503 nan 8.250 nan 0.000 0.448 185 K N 3.452 123.870 120.400 0.030 0.000 2.501 185 K HA 0.227 4.547 4.320 0.000 0.000 0.252 185 K C -0.847 175.766 176.600 0.021 0.000 0.934 185 K CA -0.546 55.755 56.287 0.023 0.000 0.797 185 K CB 1.026 33.538 32.500 0.020 0.000 1.270 185 K HN 0.707 nan 8.250 nan 0.000 0.431 186 N N 3.810 122.519 118.700 0.016 0.000 2.727 186 N HA -0.220 4.520 4.740 0.000 0.000 0.249 186 N C -0.993 174.524 175.510 0.012 0.000 1.048 186 N CA 1.558 54.615 53.050 0.012 0.000 0.714 186 N CB -0.840 37.653 38.487 0.010 0.000 0.959 186 N HN 0.896 nan 8.380 nan 0.000 0.544 190 K N 1.773 122.179 120.400 0.011 0.000 2.439 190 K HA 0.767 5.087 4.320 0.000 0.000 0.260 190 K C -1.426 175.165 176.600 -0.016 0.000 1.032 190 K CA -1.130 55.148 56.287 -0.015 0.000 0.882 190 K CB 1.408 33.920 32.500 0.020 0.000 1.420 190 K HN 0.398 nan 8.250 nan 0.000 0.455 191 L N 1.855 123.069 121.223 -0.016 0.000 2.282 191 L HA 0.430 4.770 4.340 0.000 0.000 0.288 191 L C -0.735 176.268 176.870 0.222 0.000 1.033 191 L CA -1.193 53.690 54.840 0.072 0.000 0.807 191 L CB 1.124 43.154 42.059 -0.047 0.000 1.209 191 L HN 0.437 nan 8.230 nan 0.000 0.423 192 I N 2.179 122.885 120.570 0.227 0.000 2.406 192 I HA 0.225 4.395 4.170 0.000 0.000 0.290 192 I C 0.493 176.608 176.117 -0.003 0.000 0.999 192 I CA -0.454 60.934 61.300 0.146 0.000 1.124 192 I CB 1.692 39.726 38.000 0.056 0.000 1.289 192 I HN 0.592 nan 8.210 nan 0.000 0.441 193 S N 5.795 121.401 115.700 -0.157 0.000 2.576 193 S HA 0.484 4.954 4.470 0.000 0.000 0.276 193 S C -0.134 174.271 174.600 -0.326 0.000 1.339 193 S CA -0.407 57.374 58.200 -0.698 0.000 1.039 193 S CB 1.667 64.537 63.200 -0.549 0.000 0.902 193 S HN 0.623 nan 8.310 nan 0.000 0.516 197 S N 1.119 116.903 115.700 0.139 0.000 2.593 197 S HA 0.374 4.844 4.470 0.000 0.000 0.269 197 S C -0.648 174.078 174.600 0.209 0.000 1.334 197 S CA -0.080 58.116 58.200 -0.007 0.000 1.015 197 S CB 1.131 63.949 63.200 -0.637 0.000 0.912 197 S HN 0.283 nan 8.310 nan 0.000 0.541 198 F N 1.152 121.138 119.950 0.060 0.000 2.608 198 F HA 0.638 5.165 4.527 0.000 0.000 0.309 198 F C -1.710 174.217 175.800 0.211 0.000 1.103 198 F CA -1.048 56.884 58.000 -0.113 0.000 0.954 198 F CB 0.949 39.586 39.000 -0.607 0.000 1.267 198 F HN 0.432 nan 8.300 nan 0.000 0.444 199 I N 5.419 125.599 120.570 -0.650 0.000 2.499 199 I HA 0.410 4.580 4.170 0.000 0.000 0.288 199 I C -1.282 174.354 176.117 -0.802 0.000 1.048 199 I CA -0.557 60.444 61.300 -0.498 0.000 1.062 199 I CB 2.134 39.921 38.000 -0.355 0.000 1.238 199 I HN 0.689 nan 8.210 nan 0.000 0.426 200 Q N 5.820 125.338 119.800 -0.471 0.000 2.495 200 Q HA 0.583 4.923 4.340 0.000 0.000 0.287 200 Q C -1.181 174.735 176.000 -0.141 0.000 1.078 200 Q CA -1.095 54.532 55.803 -0.294 0.000 0.793 200 Q CB 2.494 31.144 28.738 -0.146 0.000 1.459 200 Q HN 0.326 nan 8.270 nan 0.000 0.422 201 I N 1.848 122.367 120.570 -0.085 0.000 2.683 201 I HA 0.044 4.215 4.170 0.000 0.000 0.286 201 I C 0.608 176.716 176.117 -0.014 0.000 1.175 201 I CA 0.048 61.320 61.300 -0.047 0.000 1.429 201 I CB -0.025 37.961 38.000 -0.023 0.000 1.371 201 I HN 0.648 nan 8.210 nan 0.000 0.569 202 K N 7.070 127.454 120.400 -0.025 0.000 2.436 202 K HA 0.053 4.373 4.320 0.000 0.000 0.282 202 K C 0.089 176.695 176.600 0.011 0.000 1.044 202 K CA 0.189 56.470 56.287 -0.010 0.000 1.028 202 K CB 0.365 32.839 32.500 -0.044 0.000 0.919 202 K HN 0.529 nan 8.250 nan 0.000 0.474 203 K N 0.000 120.423 120.400 0.039 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.310 56.287 0.039 0.000 0.838 203 K CB 0.000 32.538 32.500 0.063 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543