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 1uvh_1_C DATA FIRST_RESID 5 DATA SEQUENCE TIPGLSDKKA SDVADLLQKQ LSTYNDLHLT LKHVHWNVVG PNFIGVHEMI DATA SEQUENCE DPQVELVRGY ADEVAERIAT LGKSPKGTPG AIIKDRTWDD YSVERDTVQA DATA SEQUENCE HLAALDLVYN GVIEDTRKSI EKLEDLDLVS QDLLIAHAGE LEKFQWFVRA DATA SEQUENCE HLESAGG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.700 174.700 0.001 0.000 1.109 5 T CA 0.000 62.100 62.100 0.000 0.000 1.349 5 T CB 0.000 68.868 68.868 0.000 0.000 0.612 6 I N 1.589 122.160 120.570 0.001 0.000 2.478 6 I HA 0.944 5.114 4.170 -0.000 0.000 0.287 6 I C -3.191 172.927 176.117 0.002 0.000 1.042 6 I CA -1.924 59.377 61.300 0.002 0.000 1.067 6 I CB 2.700 40.702 38.000 0.002 0.000 1.233 6 I HN 0.014 nan 8.210 nan 0.000 0.431 7 P HA 0.484 nan 4.420 nan 0.000 0.347 7 P C 0.311 177.612 177.300 0.002 0.000 1.056 7 P CA -0.124 62.977 63.100 0.002 0.000 0.796 7 P CB 1.453 33.154 31.700 0.001 0.000 1.342 8 G N -0.721 108.081 108.800 0.002 0.000 2.459 8 G HA2 0.155 4.115 3.960 -0.000 0.000 0.213 8 G HA3 0.155 4.115 3.960 -0.000 0.000 0.213 8 G C 0.955 175.855 174.900 0.001 0.000 1.155 8 G CA 1.159 46.260 45.100 0.001 0.000 0.811 8 G HN 0.528 nan 8.290 nan 0.000 0.534 9 L N -1.919 119.304 121.223 0.000 0.000 2.230 9 L HA 0.404 4.744 4.340 -0.000 0.000 0.164 9 L C 0.228 177.098 176.870 -0.001 0.000 1.237 9 L CA 0.972 55.812 54.840 -0.000 0.000 1.030 9 L CB 0.047 42.106 42.059 -0.001 0.000 2.103 9 L HN 0.032 nan 8.230 nan 0.000 0.490 10 S N 1.439 117.139 115.700 -0.001 0.000 2.505 10 S HA 0.322 4.792 4.470 -0.000 0.000 0.280 10 S C 0.534 175.133 174.600 -0.002 0.000 1.197 10 S CA -0.362 57.837 58.200 -0.002 0.000 1.138 10 S CB -0.139 63.060 63.200 -0.002 0.000 1.010 10 S HN 0.297 nan 8.310 nan 0.000 0.480 11 D N 3.581 123.980 120.400 -0.002 0.000 2.242 11 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 11 D C 1.714 178.012 176.300 -0.003 0.000 1.012 11 D CA 1.583 55.582 54.000 -0.002 0.000 0.875 11 D CB 0.153 40.951 40.800 -0.002 0.000 0.922 11 D HN 0.717 nan 8.370 nan 0.000 0.448 12 K N 0.497 120.895 120.400 -0.004 0.000 2.020 12 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 12 K C 2.137 178.734 176.600 -0.005 0.000 1.038 12 K CA 0.844 57.128 56.287 -0.005 0.000 0.947 12 K CB -0.162 32.335 32.500 -0.005 0.000 0.744 12 K HN -0.128 nan 8.250 nan 0.000 0.442 13 K N 0.426 120.823 120.400 -0.005 0.000 2.228 13 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 13 K C 1.838 178.435 176.600 -0.005 0.000 1.045 13 K CA 1.484 57.768 56.287 -0.005 0.000 0.931 13 K CB -0.162 32.336 32.500 -0.004 0.000 0.727 13 K HN 0.351 nan 8.250 nan 0.000 0.458 14 A N -0.305 122.512 122.820 -0.004 0.000 1.840 14 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 14 A C 2.120 179.701 177.584 -0.005 0.000 1.198 14 A CA 1.856 53.891 52.037 -0.003 0.000 0.608 14 A CB -1.112 17.887 19.000 -0.001 0.000 0.839 14 A HN 0.350 nan 8.150 nan 0.000 0.443 15 S N -0.044 115.653 115.700 -0.005 0.000 2.413 15 S HA -0.251 4.219 4.470 -0.000 0.000 0.237 15 S C 1.564 176.158 174.600 -0.011 0.000 1.044 15 S CA 2.019 60.214 58.200 -0.007 0.000 1.024 15 S CB -0.670 62.526 63.200 -0.008 0.000 0.829 15 S HN 0.590 nan 8.310 nan 0.000 0.475 16 D N 0.347 120.741 120.400 -0.010 0.000 2.097 16 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 16 D C 2.079 178.370 176.300 -0.015 0.000 0.984 16 D CA 1.297 55.289 54.000 -0.013 0.000 0.826 16 D CB -0.968 39.825 40.800 -0.011 0.000 0.973 16 D HN 0.402 nan 8.370 nan 0.000 0.460 17 V N 1.122 121.029 119.914 -0.011 0.000 2.453 17 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 17 V C 2.153 178.241 176.094 -0.010 0.000 1.048 17 V CA 1.926 64.220 62.300 -0.010 0.000 1.049 17 V CB -0.451 31.369 31.823 -0.004 0.000 0.672 17 V HN 0.152 nan 8.190 nan 0.000 0.457 18 A N -0.731 122.084 122.820 -0.008 0.000 2.076 18 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 18 A C 1.971 179.546 177.584 -0.016 0.000 1.160 18 A CA 1.998 54.031 52.037 -0.008 0.000 0.653 18 A CB -0.596 18.401 19.000 -0.005 0.000 0.801 18 A HN 0.634 nan 8.150 nan 0.000 0.455 19 D N -0.719 119.668 120.400 -0.021 0.000 2.271 19 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 19 D C 1.891 178.166 176.300 -0.042 0.000 0.967 19 D CA 0.406 54.388 54.000 -0.031 0.000 0.867 19 D CB -0.022 40.760 40.800 -0.030 0.000 0.960 19 D HN 0.427 nan 8.370 nan 0.000 0.509 20 L N 0.046 121.246 121.223 -0.038 0.000 2.027 20 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 20 L C 2.452 179.287 176.870 -0.059 0.000 1.074 20 L CA 0.713 55.524 54.840 -0.047 0.000 0.745 20 L CB -0.182 41.857 42.059 -0.033 0.000 0.898 20 L HN 0.049 nan 8.230 nan 0.000 0.433 21 L N -1.020 120.179 121.223 -0.040 0.000 2.027 21 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 21 L C 2.642 179.479 176.870 -0.054 0.000 1.074 21 L CA 0.831 55.649 54.840 -0.038 0.000 0.745 21 L CB -0.521 41.536 42.059 -0.003 0.000 0.898 21 L HN 0.260 nan 8.230 nan 0.000 0.433 22 Q N 0.985 120.761 119.800 -0.041 0.000 2.133 22 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 22 Q C 2.056 178.009 176.000 -0.079 0.000 0.991 22 Q CA 1.910 57.686 55.803 -0.045 0.000 0.867 22 Q CB -0.118 28.598 28.738 -0.036 0.000 0.911 22 Q HN 0.312 nan 8.270 nan 0.000 0.417 23 K N -0.516 119.824 120.400 -0.100 0.000 2.026 23 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 23 K C 2.266 178.754 176.600 -0.187 0.000 1.048 23 K CA 1.454 57.656 56.287 -0.141 0.000 0.929 23 K CB -0.151 32.264 32.500 -0.143 0.000 0.713 23 K HN 0.314 nan 8.250 nan 0.000 0.439 24 Q N 1.001 120.675 119.800 -0.210 0.000 2.030 24 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 24 Q C 2.225 177.977 176.000 -0.412 0.000 0.986 24 Q CA 1.085 56.663 55.803 -0.376 0.000 0.843 24 Q CB -0.488 28.023 28.738 -0.378 0.000 0.904 24 Q HN 0.381 nan 8.270 nan 0.000 0.420 25 L N 0.585 121.706 121.223 -0.171 0.000 2.030 25 L HA -0.302 4.038 4.340 -0.000 0.000 0.222 25 L C 2.120 178.989 176.870 -0.002 0.000 1.082 25 L CA 1.963 56.800 54.840 -0.005 0.000 0.785 25 L CB -0.428 41.646 42.059 0.026 0.000 0.895 25 L HN 0.182 nan 8.230 nan 0.000 0.439 26 S N -1.176 114.491 115.700 -0.055 0.000 2.406 26 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 26 S C 1.816 176.413 174.600 -0.005 0.000 1.020 26 S CA 1.368 59.552 58.200 -0.027 0.000 0.965 26 S CB -0.208 62.959 63.200 -0.054 0.000 0.798 26 S HN 0.777 nan 8.310 nan 0.000 0.488 27 T N 0.756 115.267 114.554 -0.071 0.000 2.674 27 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 27 T C 1.597 176.373 174.700 0.127 0.000 1.039 27 T CA 1.342 63.504 62.100 0.102 0.000 1.150 27 T CB -0.658 68.250 68.868 0.067 0.000 0.864 27 T HN 0.334 nan 8.240 nan 0.000 0.427 28 Y N 2.599 122.939 120.300 0.068 0.000 2.053 28 Y HA -0.107 4.443 4.550 -0.000 0.000 0.277 28 Y C 2.934 178.822 175.900 -0.021 0.000 1.159 28 Y CA 1.075 59.199 58.100 0.040 0.000 1.125 28 Y CB -1.312 37.198 38.460 0.083 0.000 0.969 28 Y HN 0.306 nan 8.280 nan 0.000 0.492 29 N N 0.281 119.050 118.700 0.114 0.000 2.060 29 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 29 N C 1.665 176.964 175.510 -0.353 0.000 1.028 29 N CA 1.836 54.727 53.050 -0.265 0.000 0.861 29 N CB -0.732 37.708 38.487 -0.078 0.000 1.029 29 N HN 0.490 nan 8.380 nan 0.000 0.428 30 D N 0.953 121.305 120.400 -0.081 0.000 2.106 30 D HA -0.121 4.519 4.640 -0.000 0.000 0.191 30 D C 2.218 178.444 176.300 -0.123 0.000 0.997 30 D CA 0.750 54.734 54.000 -0.026 0.000 0.834 30 D CB -0.231 40.703 40.800 0.222 0.000 0.956 30 D HN 0.139 nan 8.370 nan 0.000 0.448 31 L N -0.317 120.848 121.223 -0.095 0.000 2.042 31 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 31 L C 2.381 179.184 176.870 -0.112 0.000 1.076 31 L CA 2.251 57.007 54.840 -0.140 0.000 0.749 31 L CB -0.694 41.318 42.059 -0.077 0.000 0.893 31 L HN 0.467 nan 8.230 nan 0.000 0.432 32 H N -2.105 116.921 119.070 -0.073 0.000 2.428 32 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 32 H C 2.052 177.295 175.328 -0.142 0.000 1.062 32 H CA 0.852 56.827 56.048 -0.121 0.000 1.350 32 H CB -0.579 29.120 29.762 -0.105 0.000 1.403 32 H HN 0.231 nan 8.280 nan 0.000 0.533 33 L N 0.416 121.523 121.223 -0.192 0.000 1.988 33 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 33 L C 2.521 179.295 176.870 -0.161 0.000 1.071 33 L CA 1.707 56.471 54.840 -0.126 0.000 0.744 33 L CB -0.853 41.133 42.059 -0.121 0.000 0.893 33 L HN 0.341 nan 8.230 nan 0.000 0.433 34 T N 0.742 115.186 114.554 -0.183 0.000 2.531 34 T HA -0.305 4.045 4.350 -0.000 0.000 0.261 34 T C 1.918 176.398 174.700 -0.367 0.000 1.141 34 T CA 2.035 63.973 62.100 -0.271 0.000 1.176 34 T CB -0.646 68.044 68.868 -0.297 0.000 0.863 34 T HN 0.157 nan 8.240 nan 0.000 0.424 35 L N 0.361 121.405 121.223 -0.297 0.000 2.011 35 L HA -0.291 4.049 4.340 -0.000 0.000 0.225 35 L C 2.711 179.338 176.870 -0.405 0.000 1.084 35 L CA 1.867 56.532 54.840 -0.291 0.000 0.791 35 L CB -0.539 41.385 42.059 -0.225 0.000 0.898 35 L HN 0.191 nan 8.230 nan 0.000 0.440 36 K N -0.921 119.219 120.400 -0.434 0.000 2.063 36 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 36 K C 2.196 178.018 176.600 -1.297 0.000 1.048 36 K CA 1.477 57.327 56.287 -0.728 0.000 0.928 36 K CB -0.439 31.688 32.500 -0.622 0.000 0.713 36 K HN 0.391 nan 8.250 nan 0.000 0.442 37 H N -0.393 118.122 119.070 -0.925 0.000 2.319 37 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 37 H C 1.722 176.675 175.328 -0.625 0.000 1.092 37 H CA 2.009 57.649 56.048 -0.680 0.000 1.302 37 H CB 0.066 29.697 29.762 -0.217 0.000 1.373 37 H HN 0.028 nan 8.280 nan 0.000 0.497 38 V N 1.205 120.694 119.914 -0.708 0.000 2.392 38 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 38 V C 2.564 178.240 176.094 -0.696 0.000 1.059 38 V CA 2.342 64.173 62.300 -0.781 0.000 1.051 38 V CB -0.941 30.521 31.823 -0.603 0.000 0.658 38 V HN 0.626 nan 8.190 nan 0.000 0.455 39 H N -0.010 118.614 119.070 -0.744 0.000 2.395 39 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 39 H C 1.781 176.816 175.328 -0.489 0.000 1.070 39 H CA 2.032 57.689 56.048 -0.653 0.000 1.356 39 H CB -0.383 28.971 29.762 -0.681 0.000 1.401 39 H HN 0.661 nan 8.280 nan 0.000 0.524 40 W N -0.323 120.543 121.300 -0.723 0.000 3.290 40 W HA 0.380 5.040 4.660 -0.000 0.000 0.287 40 W C 0.247 176.613 176.519 -0.254 0.000 1.288 40 W CA -0.527 56.488 57.345 -0.550 0.000 1.725 40 W CB -0.971 28.237 29.460 -0.421 0.000 1.103 40 W HN 0.112 nan 8.180 nan 0.000 0.670 41 N N 0.013 118.663 118.700 -0.084 0.000 2.205 41 N HA 0.078 4.818 4.740 -0.000 0.000 0.201 41 N C 0.175 175.710 175.510 0.042 0.000 1.128 41 N CA -0.144 52.898 53.050 -0.013 0.000 0.867 41 N CB 0.826 39.236 38.487 -0.128 0.000 0.996 41 N HN -0.110 nan 8.380 nan 0.000 0.503 42 V N 0.655 120.527 119.914 -0.071 0.000 3.185 42 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 42 V C 0.083 176.365 176.094 0.313 0.000 1.090 42 V CA 0.167 62.520 62.300 0.087 0.000 1.107 42 V CB 1.541 33.319 31.823 -0.074 0.000 1.061 42 V HN -0.183 nan 8.190 nan 0.000 0.480 43 V N 1.661 121.772 119.914 0.329 0.000 3.216 43 V HA 0.723 4.843 4.120 -0.000 0.000 0.273 43 V C -0.201 176.002 176.094 0.182 0.000 1.664 43 V CA 0.440 62.924 62.300 0.307 0.000 1.021 43 V CB 1.672 33.613 31.823 0.196 0.000 1.250 43 V HN 1.643 nan 8.190 nan 0.000 0.463 44 G N 4.749 113.610 108.800 0.103 0.000 2.422 44 G HA2 0.057 4.017 3.960 -0.000 0.000 0.607 44 G HA3 0.057 4.017 3.960 -0.000 0.000 0.607 44 G C -2.921 172.014 174.900 0.059 0.000 1.270 44 G CA -0.058 45.078 45.100 0.059 0.000 0.992 44 G HN 0.710 nan 8.290 nan 0.000 0.499 45 P HA 0.199 nan 4.420 nan 0.000 0.255 45 P C 0.541 177.881 177.300 0.068 0.000 1.301 45 P CA 0.602 63.724 63.100 0.036 0.000 0.817 45 P CB -0.220 31.490 31.700 0.017 0.000 1.259 46 N N -1.383 117.375 118.700 0.096 0.000 2.170 46 N HA 0.101 4.841 4.740 -0.000 0.000 0.222 46 N C 0.910 176.495 175.510 0.125 0.000 1.218 46 N CA -0.484 52.615 53.050 0.082 0.000 0.889 46 N CB -0.923 37.581 38.487 0.027 0.000 1.083 46 N HN 0.118 nan 8.380 nan 0.000 0.520 47 F N 0.933 120.879 119.950 -0.005 0.000 2.095 47 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 47 F C 1.745 177.573 175.800 0.047 0.000 1.104 47 F CA 1.065 59.076 58.000 0.019 0.000 1.232 47 F CB -0.056 38.956 39.000 0.019 0.000 0.987 47 F HN 0.024 nan 8.300 nan 0.000 0.475 48 I N 1.581 122.296 120.570 0.241 0.000 2.353 48 I HA 0.024 4.194 4.170 -0.000 0.000 0.248 48 I C 2.599 178.692 176.117 -0.040 0.000 1.119 48 I CA 1.506 62.776 61.300 -0.048 0.000 1.417 48 I CB -1.262 36.846 38.000 0.180 0.000 1.078 48 I HN 0.296 nan 8.210 nan 0.000 0.421 49 G N 0.014 108.821 108.800 0.011 0.000 2.574 49 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 49 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 49 G C 1.613 176.491 174.900 -0.038 0.000 1.173 49 G CA 1.684 46.781 45.100 -0.005 0.000 0.772 49 G HN 0.363 nan 8.290 nan 0.000 0.585 50 V N 0.063 119.929 119.914 -0.080 0.000 2.535 50 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 50 V C 2.382 178.422 176.094 -0.090 0.000 1.045 50 V CA 1.500 63.727 62.300 -0.122 0.000 1.058 50 V CB -0.514 31.183 31.823 -0.211 0.000 0.689 50 V HN 0.557 nan 8.190 nan 0.000 0.461 51 H N 1.083 120.004 119.070 -0.249 0.000 2.431 51 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 51 H C 2.055 177.315 175.328 -0.113 0.000 1.115 51 H CA 2.341 58.272 56.048 -0.194 0.000 1.277 51 H CB 0.329 29.726 29.762 -0.608 0.000 1.372 51 H HN 0.585 nan 8.280 nan 0.000 0.516 52 E N -0.601 119.619 120.200 0.033 0.000 2.244 52 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 52 E C 2.412 178.975 176.600 -0.062 0.000 0.939 52 E CA -0.229 56.159 56.400 -0.021 0.000 0.884 52 E CB 0.080 29.791 29.700 0.018 0.000 0.850 52 E HN 0.262 nan 8.360 nan 0.000 0.481 53 M N 1.213 120.788 119.600 -0.042 0.000 2.192 53 M HA -0.237 4.243 4.480 -0.000 0.000 0.256 53 M C 1.893 178.245 176.300 0.087 0.000 1.076 53 M CA 1.485 56.780 55.300 -0.009 0.000 1.075 53 M CB -0.217 32.368 32.600 -0.025 0.000 1.368 53 M HN 0.131 nan 8.290 nan 0.000 0.406 54 I N -0.281 120.279 120.570 -0.017 0.000 2.162 54 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 54 I C 1.886 177.853 176.117 -0.250 0.000 1.076 54 I CA 1.155 62.399 61.300 -0.094 0.000 1.353 54 I CB -0.593 37.280 38.000 -0.211 0.000 1.063 54 I HN 0.178 nan 8.210 nan 0.000 0.408 55 D N 0.752 120.943 120.400 -0.348 0.000 2.200 55 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 55 D C -0.492 175.666 176.300 -0.236 0.000 1.008 55 D CA 1.773 55.561 54.000 -0.354 0.000 0.872 55 D CB -1.593 39.008 40.800 -0.332 0.000 0.923 55 D HN 0.254 nan 8.370 nan 0.000 0.447 56 P HA -0.129 nan 4.420 nan 0.000 0.215 56 P C 1.444 178.618 177.300 -0.210 0.000 1.153 56 P CA 1.481 64.502 63.100 -0.133 0.000 0.853 56 P CB 0.017 31.693 31.700 -0.041 0.000 0.788 57 Q N -0.147 119.481 119.800 -0.285 0.000 2.124 57 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 57 Q C 1.939 177.678 176.000 -0.434 0.000 0.977 57 Q CA 1.464 56.972 55.803 -0.491 0.000 0.850 57 Q CB -1.319 26.771 28.738 -1.079 0.000 0.901 57 Q HN -0.019 nan 8.270 nan 0.000 0.429 58 V N 0.811 120.507 119.914 -0.363 0.000 2.255 58 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 58 V C 2.332 178.251 176.094 -0.292 0.000 1.051 58 V CA 2.309 64.435 62.300 -0.290 0.000 1.018 58 V CB -0.633 31.030 31.823 -0.267 0.000 0.641 58 V HN 0.509 nan 8.190 nan 0.000 0.445 59 E N -0.492 119.547 120.200 -0.268 0.000 2.150 59 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 59 E C 2.248 178.683 176.600 -0.274 0.000 0.985 59 E CA 0.885 57.143 56.400 -0.236 0.000 0.814 59 E CB 0.000 29.597 29.700 -0.173 0.000 0.752 59 E HN 0.507 nan 8.360 nan 0.000 0.466 60 L N 0.645 121.663 121.223 -0.341 0.000 1.988 60 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 60 L C 2.468 178.901 176.870 -0.728 0.000 1.071 60 L CA 1.266 55.819 54.840 -0.477 0.000 0.744 60 L CB -0.601 41.155 42.059 -0.505 0.000 0.893 60 L HN 0.067 nan 8.230 nan 0.000 0.433 61 V N 0.547 120.021 119.914 -0.734 0.000 2.324 61 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 61 V C 2.730 178.633 176.094 -0.319 0.000 1.060 61 V CA 1.899 63.833 62.300 -0.610 0.000 1.042 61 V CB -0.823 30.817 31.823 -0.305 0.000 0.650 61 V HN 0.488 nan 8.190 nan 0.000 0.450 62 R N 0.231 120.526 120.500 -0.343 0.000 2.103 62 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 62 R C 2.436 178.623 176.300 -0.190 0.000 1.142 62 R CA 1.713 57.552 56.100 -0.435 0.000 0.960 62 R CB -0.923 29.052 30.300 -0.542 0.000 0.858 62 R HN 0.615 nan 8.270 nan 0.000 0.439 63 G N -0.196 108.522 108.800 -0.137 0.000 2.403 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 63 G C 1.255 176.250 174.900 0.159 0.000 1.154 63 G CA 0.184 45.286 45.100 0.004 0.000 0.784 63 G HN 0.342 nan 8.290 nan 0.000 0.538 64 Y N 1.243 121.456 120.300 -0.145 0.000 2.139 64 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 64 Y C 3.271 179.016 175.900 -0.259 0.000 1.179 64 Y CA 0.455 58.385 58.100 -0.284 0.000 1.161 64 Y CB -0.045 37.844 38.460 -0.952 0.000 0.970 64 Y HN 0.316 nan 8.280 nan 0.000 0.511 65 A N 0.400 123.237 122.820 0.029 0.000 1.841 65 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 65 A C 1.746 179.408 177.584 0.130 0.000 1.199 65 A CA 2.305 54.445 52.037 0.172 0.000 0.621 65 A CB -1.111 18.010 19.000 0.202 0.000 0.835 65 A HN 0.431 nan 8.150 nan 0.000 0.445 66 D N -0.745 119.707 120.400 0.086 0.000 2.116 66 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 66 D C 1.965 178.316 176.300 0.085 0.000 0.998 66 D CA 1.762 55.805 54.000 0.072 0.000 0.836 66 D CB -0.181 40.647 40.800 0.047 0.000 0.951 66 D HN 0.649 nan 8.370 nan 0.000 0.449 67 E N -0.487 119.779 120.200 0.109 0.000 2.118 67 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 67 E C 2.323 178.996 176.600 0.121 0.000 0.992 67 E CA 1.402 57.873 56.400 0.118 0.000 0.804 67 E CB -0.110 29.691 29.700 0.168 0.000 0.741 67 E HN 0.370 nan 8.360 nan 0.000 0.458 68 V N -0.379 119.618 119.914 0.137 0.000 2.255 68 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 68 V C 2.183 178.326 176.094 0.081 0.000 1.051 68 V CA 2.119 64.491 62.300 0.120 0.000 1.018 68 V CB -0.961 30.948 31.823 0.144 0.000 0.641 68 V HN 0.250 nan 8.190 nan 0.000 0.445 69 A N 0.089 122.956 122.820 0.079 0.000 1.873 69 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 69 A C 2.147 179.758 177.584 0.045 0.000 1.186 69 A CA 1.673 53.745 52.037 0.057 0.000 0.616 69 A CB -0.766 18.269 19.000 0.059 0.000 0.823 69 A HN 0.702 nan 8.150 nan 0.000 0.442 70 E N -0.843 119.386 120.200 0.048 0.000 2.160 70 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 70 E C 2.262 178.882 176.600 0.034 0.000 0.991 70 E CA 1.302 57.724 56.400 0.037 0.000 0.810 70 E CB -0.121 29.601 29.700 0.037 0.000 0.742 70 E HN 0.458 nan 8.360 nan 0.000 0.466 71 R N 1.236 121.761 120.500 0.041 0.000 2.062 71 R HA -0.090 4.249 4.340 -0.000 0.000 0.231 71 R C 2.104 178.420 176.300 0.026 0.000 1.136 71 R CA 1.195 57.315 56.100 0.034 0.000 0.948 71 R CB -0.667 29.660 30.300 0.045 0.000 0.845 71 R HN 0.099 nan 8.270 nan 0.000 0.430 72 I N 0.510 121.097 120.570 0.028 0.000 2.091 72 I HA -0.382 3.788 4.170 -0.000 0.000 0.240 72 I C 2.279 178.405 176.117 0.015 0.000 1.046 72 I CA 1.941 63.252 61.300 0.018 0.000 1.306 72 I CB -0.446 37.565 38.000 0.018 0.000 1.018 72 I HN 0.372 nan 8.210 nan 0.000 0.404 73 A N -0.548 122.283 122.820 0.018 0.000 1.972 73 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 73 A C 2.346 179.937 177.584 0.013 0.000 1.169 73 A CA 2.367 54.413 52.037 0.015 0.000 0.635 73 A CB -1.011 18.000 19.000 0.017 0.000 0.810 73 A HN 0.430 nan 8.150 nan 0.000 0.446 74 T N 0.474 115.036 114.554 0.014 0.000 2.674 74 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 74 T C 1.744 176.449 174.700 0.009 0.000 1.039 74 T CA 1.504 63.611 62.100 0.012 0.000 1.150 74 T CB -0.427 68.449 68.868 0.013 0.000 0.864 74 T HN 0.390 nan 8.240 nan 0.000 0.427 75 L N 0.133 121.362 121.223 0.009 0.000 2.263 75 L HA -0.066 4.274 4.340 -0.000 0.000 0.216 75 L C 2.237 179.109 176.870 0.004 0.000 1.111 75 L CA 1.252 56.096 54.840 0.006 0.000 0.773 75 L CB -0.489 41.573 42.059 0.006 0.000 0.906 75 L HN 0.620 nan 8.230 nan 0.000 0.439 76 G N -1.813 106.990 108.800 0.005 0.000 2.697 76 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.200 76 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.200 76 G C 0.406 175.308 174.900 0.004 0.000 1.106 76 G CA -0.412 44.690 45.100 0.004 0.000 0.748 76 G HN 0.117 nan 8.290 nan 0.000 0.503 77 K N 1.229 121.631 120.400 0.003 0.000 2.344 77 K HA 0.395 4.715 4.320 -0.000 0.000 0.260 77 K C 0.397 177.000 176.600 0.005 0.000 0.988 77 K CA 0.726 57.014 56.287 0.002 0.000 0.909 77 K CB 0.796 33.295 32.500 -0.001 0.000 0.968 77 K HN 0.343 nan 8.250 nan 0.000 0.505 78 S N 2.265 117.968 115.700 0.004 0.000 2.475 78 S HA 0.339 4.809 4.470 -0.000 0.000 0.281 78 S C -2.220 172.385 174.600 0.007 0.000 1.198 78 S CA -1.468 56.736 58.200 0.007 0.000 1.063 78 S CB 0.752 63.955 63.200 0.006 0.000 0.972 78 S HN 0.304 nan 8.310 nan 0.000 0.486 79 P HA 0.452 nan 4.420 nan 0.000 0.282 79 P C -1.561 175.749 177.300 0.016 0.000 1.259 79 P CA -0.747 62.362 63.100 0.015 0.000 0.826 79 P CB 0.713 32.428 31.700 0.025 0.000 1.064 80 K N 0.608 121.017 120.400 0.015 0.000 2.545 80 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 80 K C 0.147 176.760 176.600 0.021 0.000 0.948 80 K CA -0.720 55.575 56.287 0.013 0.000 0.827 80 K CB 2.115 34.617 32.500 0.002 0.000 1.128 80 K HN 0.652 nan 8.250 nan 0.000 0.429 81 G N 1.809 110.627 108.800 0.029 0.000 4.424 81 G HA2 0.043 4.003 3.960 -0.000 0.000 0.287 81 G HA3 0.043 4.003 3.960 -0.000 0.000 0.287 81 G C 0.068 174.991 174.900 0.039 0.000 1.023 81 G CA -0.209 44.917 45.100 0.042 0.000 0.790 81 G HN 0.536 nan 8.290 nan 0.000 0.468 82 T N -1.582 112.988 114.554 0.027 0.000 2.929 82 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 82 T C -1.443 173.268 174.700 0.018 0.000 1.014 82 T CA -1.835 60.279 62.100 0.025 0.000 1.051 82 T CB 2.716 71.596 68.868 0.020 0.000 1.028 82 T HN -0.150 nan 8.240 nan 0.000 0.485 83 P HA -0.023 nan 4.420 nan 0.000 0.219 83 P C 1.753 179.060 177.300 0.011 0.000 1.146 83 P CA 1.089 64.198 63.100 0.015 0.000 0.808 83 P CB -0.441 31.271 31.700 0.020 0.000 0.779 84 G N 0.777 109.583 108.800 0.009 0.000 2.418 84 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 84 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 84 G C 1.749 176.647 174.900 -0.003 0.000 1.158 84 G CA 0.907 46.010 45.100 0.004 0.000 0.771 84 G HN 0.356 nan 8.290 nan 0.000 0.545 85 A N 0.704 123.523 122.820 -0.002 0.000 2.125 85 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 85 A C 2.305 179.879 177.584 -0.017 0.000 1.156 85 A CA 1.440 53.472 52.037 -0.009 0.000 0.671 85 A CB -0.335 18.664 19.000 -0.002 0.000 0.794 85 A HN 0.710 nan 8.150 nan 0.000 0.459 86 I N -1.512 119.052 120.570 -0.010 0.000 2.628 86 I HA -0.014 4.156 4.170 -0.000 0.000 0.255 86 I C 2.206 178.309 176.117 -0.023 0.000 1.119 86 I CA 1.070 62.361 61.300 -0.015 0.000 1.448 86 I CB -0.394 37.607 38.000 0.002 0.000 1.133 86 I HN 0.341 nan 8.210 nan 0.000 0.438 87 I N 1.061 121.626 120.570 -0.008 0.000 2.248 87 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 87 I C 2.537 178.629 176.117 -0.041 0.000 1.107 87 I CA 2.183 63.475 61.300 -0.013 0.000 1.373 87 I CB -0.820 37.180 38.000 0.001 0.000 1.055 87 I HN 0.274 nan 8.210 nan 0.000 0.418 88 K N 1.568 121.944 120.400 -0.039 0.000 2.074 88 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 88 K C 1.638 178.191 176.600 -0.077 0.000 1.048 88 K CA 2.431 58.688 56.287 -0.049 0.000 0.926 88 K CB -0.171 32.307 32.500 -0.037 0.000 0.713 88 K HN 0.560 nan 8.250 nan 0.000 0.444 89 D N -0.285 120.058 120.400 -0.096 0.000 2.346 89 D HA -0.059 4.581 4.640 -0.000 0.000 0.206 89 D C 0.322 176.487 176.300 -0.225 0.000 1.001 89 D CA 0.016 53.931 54.000 -0.141 0.000 0.871 89 D CB 0.075 40.797 40.800 -0.130 0.000 0.943 89 D HN 0.173 nan 8.370 nan 0.000 0.518 90 R N 1.504 121.872 120.500 -0.220 0.000 2.502 90 R HA 0.015 4.355 4.340 -0.000 0.000 0.292 90 R C 0.243 176.278 176.300 -0.442 0.000 0.998 90 R CA 0.710 56.589 56.100 -0.368 0.000 1.056 90 R CB 0.379 30.585 30.300 -0.156 0.000 0.939 90 R HN -0.233 nan 8.270 nan 0.000 0.411 91 T N 4.809 118.902 114.554 -0.768 0.000 3.085 91 T HA 0.132 4.482 4.350 -0.000 0.000 0.264 91 T C -1.064 173.429 174.700 -0.345 0.000 1.019 91 T CA -0.315 61.489 62.100 -0.492 0.000 0.910 91 T CB -0.046 68.550 68.868 -0.453 0.000 1.059 91 T HN 0.607 nan 8.240 nan 0.000 0.542 92 W N 0.370 121.661 121.300 -0.015 0.000 2.804 92 W HA 0.770 5.430 4.660 -0.000 0.000 0.352 92 W C -0.734 175.783 176.519 -0.003 0.000 1.153 92 W CA -1.607 55.735 57.345 -0.004 0.000 1.119 92 W CB -0.209 29.255 29.460 0.007 0.000 1.448 92 W HN -0.294 nan 8.180 nan 0.000 0.600 93 D N 0.984 121.565 120.400 0.303 0.000 2.372 93 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 93 D C -0.316 176.122 176.300 0.230 0.000 1.121 93 D CA 0.073 54.189 54.000 0.193 0.000 0.898 93 D CB 0.539 41.401 40.800 0.103 0.000 1.202 93 D HN 0.296 nan 8.370 nan 0.000 0.428 94 D N 0.399 120.898 120.400 0.164 0.000 2.382 94 D HA -0.070 4.570 4.640 -0.000 0.000 0.240 94 D C -0.643 175.703 176.300 0.077 0.000 1.146 94 D CA -0.185 53.895 54.000 0.133 0.000 0.897 94 D CB 0.232 41.087 40.800 0.093 0.000 1.197 94 D HN 0.267 nan 8.370 nan 0.000 0.432 95 Y N 2.061 122.326 120.300 -0.058 0.000 2.815 95 Y HA -0.051 4.499 4.550 -0.000 0.000 0.346 95 Y C 1.583 177.479 175.900 -0.007 0.000 1.267 95 Y CA 0.795 58.870 58.100 -0.043 0.000 1.604 95 Y CB 0.336 38.773 38.460 -0.038 0.000 1.218 95 Y HN 0.392 nan 8.280 nan 0.000 0.527 96 S N 3.164 118.656 115.700 -0.346 0.000 2.528 96 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 96 S C 0.106 174.595 174.600 -0.184 0.000 0.985 96 S CA 0.062 58.146 58.200 -0.194 0.000 0.914 96 S CB -0.305 62.806 63.200 -0.149 0.000 0.776 96 S HN 0.304 nan 8.310 nan 0.000 0.526 97 V N 2.710 122.371 119.914 -0.421 0.000 2.432 97 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 97 V C 0.557 176.864 176.094 0.356 0.000 1.046 97 V CA -0.433 61.783 62.300 -0.141 0.000 0.945 97 V CB 0.898 32.541 31.823 -0.300 0.000 0.992 97 V HN 0.394 nan 8.190 nan 0.000 0.471 98 E N 3.193 123.535 120.200 0.237 0.000 3.552 98 E HA 0.331 4.681 4.350 -0.000 0.000 0.264 98 E C 0.485 177.245 176.600 0.267 0.000 1.170 98 E CA -0.993 55.598 56.400 0.319 0.000 1.313 98 E CB 0.691 30.512 29.700 0.202 0.000 1.522 98 E HN 0.626 nan 8.360 nan 0.000 0.653 99 R N 1.390 122.012 120.500 0.204 0.000 2.644 99 R HA -0.119 4.221 4.340 -0.000 0.000 0.265 99 R C -0.563 175.826 176.300 0.148 0.000 0.985 99 R CA 1.037 57.255 56.100 0.197 0.000 1.097 99 R CB 0.282 30.658 30.300 0.127 0.000 0.931 99 R HN 0.464 nan 8.270 nan 0.000 0.419 100 D N 0.013 120.522 120.400 0.182 0.000 2.913 100 D HA 0.028 4.668 4.640 -0.000 0.000 0.293 100 D C -0.931 175.431 176.300 0.103 0.000 1.238 100 D CA -0.055 53.947 54.000 0.004 0.000 0.738 100 D CB 1.184 41.763 40.800 -0.368 0.000 1.254 100 D HN 0.704 nan 8.370 nan 0.000 0.429 101 T N -1.605 112.964 114.554 0.025 0.000 2.726 101 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 101 T C 1.766 176.541 174.700 0.125 0.000 1.013 101 T CA -0.394 61.749 62.100 0.072 0.000 0.996 101 T CB 0.582 69.464 68.868 0.024 0.000 1.016 101 T HN 0.126 nan 8.240 nan 0.000 0.529 102 V N 1.960 121.934 119.914 0.101 0.000 2.223 102 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 102 V C 3.092 179.207 176.094 0.035 0.000 1.045 102 V CA 1.896 64.232 62.300 0.060 0.000 1.000 102 V CB -1.023 30.781 31.823 -0.032 0.000 0.635 102 V HN 0.865 nan 8.190 nan 0.000 0.445 103 Q N 0.785 120.589 119.800 0.007 0.000 2.133 103 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 103 Q C 2.315 178.319 176.000 0.007 0.000 0.991 103 Q CA 2.350 58.154 55.803 0.001 0.000 0.867 103 Q CB -1.311 27.428 28.738 0.002 0.000 0.911 103 Q HN 0.642 nan 8.270 nan 0.000 0.417 104 A N 1.786 124.597 122.820 -0.014 0.000 1.845 104 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 104 A C 2.040 179.622 177.584 -0.003 0.000 1.195 104 A CA 1.609 53.611 52.037 -0.058 0.000 0.616 104 A CB -0.907 17.997 19.000 -0.160 0.000 0.832 104 A HN 0.387 nan 8.150 nan 0.000 0.443 105 H N -0.208 118.902 119.070 0.068 0.000 2.421 105 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 105 H C 2.036 177.432 175.328 0.114 0.000 1.087 105 H CA 1.572 57.705 56.048 0.142 0.000 1.330 105 H CB -0.225 29.593 29.762 0.093 0.000 1.388 105 H HN 0.396 nan 8.280 nan 0.000 0.526 106 L N -0.409 120.906 121.223 0.155 0.000 2.156 106 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 106 L C 2.816 179.733 176.870 0.077 0.000 1.095 106 L CA 0.777 55.657 54.840 0.068 0.000 0.770 106 L CB -0.519 41.526 42.059 -0.024 0.000 0.914 106 L HN 0.174 nan 8.230 nan 0.000 0.439 107 A N 0.512 123.375 122.820 0.071 0.000 1.902 107 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 107 A C 2.560 180.199 177.584 0.091 0.000 1.181 107 A CA 1.684 53.756 52.037 0.060 0.000 0.623 107 A CB -0.588 18.432 19.000 0.033 0.000 0.818 107 A HN 0.374 nan 8.150 nan 0.000 0.443 108 A N -0.664 122.233 122.820 0.127 0.000 1.933 108 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 108 A C 2.192 179.953 177.584 0.294 0.000 1.175 108 A CA 1.514 53.659 52.037 0.180 0.000 0.628 108 A CB -0.479 18.652 19.000 0.218 0.000 0.814 108 A HN 0.475 nan 8.150 nan 0.000 0.444 109 L N -0.916 120.478 121.223 0.284 0.000 2.131 109 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 109 L C 2.371 179.385 176.870 0.240 0.000 1.087 109 L CA 1.312 56.306 54.840 0.257 0.000 0.767 109 L CB -0.322 41.849 42.059 0.186 0.000 0.917 109 L HN 0.423 nan 8.230 nan 0.000 0.441 110 D N 0.477 120.965 120.400 0.146 0.000 2.116 110 D HA -0.237 4.403 4.640 -0.000 0.000 0.193 110 D C 2.188 178.581 176.300 0.155 0.000 0.998 110 D CA 1.672 55.744 54.000 0.120 0.000 0.836 110 D CB -0.072 40.770 40.800 0.070 0.000 0.951 110 D HN 0.225 nan 8.370 nan 0.000 0.449 111 L N -0.401 120.899 121.223 0.128 0.000 2.093 111 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 111 L C 2.715 179.635 176.870 0.084 0.000 1.085 111 L CA 0.563 55.465 54.840 0.102 0.000 0.755 111 L CB -0.312 41.794 42.059 0.077 0.000 0.904 111 L HN -0.005 nan 8.230 nan 0.000 0.435 112 V N -1.416 118.540 119.914 0.069 0.000 2.343 112 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 112 V C 2.196 178.210 176.094 -0.133 0.000 1.051 112 V CA 1.733 63.951 62.300 -0.137 0.000 1.036 112 V CB -0.737 30.979 31.823 -0.178 0.000 0.654 112 V HN 0.301 nan 8.190 nan 0.000 0.451 113 Y N 0.759 121.048 120.300 -0.017 0.000 2.293 113 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 113 Y C 2.605 178.553 175.900 0.080 0.000 1.137 113 Y CA 1.212 59.343 58.100 0.052 0.000 1.202 113 Y CB -0.475 38.054 38.460 0.116 0.000 0.990 113 Y HN 0.266 nan 8.280 nan 0.000 0.537 114 N N -0.145 118.671 118.700 0.192 0.000 2.094 114 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 114 N C 2.143 177.745 175.510 0.154 0.000 1.023 114 N CA 1.441 54.585 53.050 0.156 0.000 0.857 114 N CB -0.805 37.758 38.487 0.127 0.000 1.013 114 N HN 0.483 nan 8.380 nan 0.000 0.426 115 G N 0.810 109.710 108.800 0.167 0.000 2.421 115 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 115 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 115 G C 1.791 176.870 174.900 0.298 0.000 1.171 115 G CA 1.005 46.290 45.100 0.308 0.000 0.775 115 G HN 0.201 nan 8.290 nan 0.000 0.543 116 V N 2.600 122.634 119.914 0.199 0.000 2.237 116 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 116 V C 2.766 178.937 176.094 0.128 0.000 1.046 116 V CA 1.612 63.994 62.300 0.137 0.000 1.007 116 V CB -0.582 31.202 31.823 -0.066 0.000 0.638 116 V HN 0.552 nan 8.190 nan 0.000 0.445 117 I N -0.115 120.547 120.570 0.154 0.000 2.493 117 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 117 I C 2.088 178.274 176.117 0.115 0.000 1.160 117 I CA 1.786 63.179 61.300 0.155 0.000 1.445 117 I CB -1.108 37.004 38.000 0.186 0.000 1.086 117 I HN 0.448 nan 8.210 nan 0.000 0.433 118 E N 1.066 121.333 120.200 0.112 0.000 2.047 118 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 118 E C 1.738 178.376 176.600 0.063 0.000 0.987 118 E CA 1.665 58.116 56.400 0.086 0.000 0.799 118 E CB 0.040 29.796 29.700 0.093 0.000 0.752 118 E HN 0.460 nan 8.360 nan 0.000 0.449 119 D N -0.910 119.530 120.400 0.065 0.000 2.178 119 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 119 D C 1.707 178.012 176.300 0.010 0.000 0.974 119 D CA 1.114 55.127 54.000 0.022 0.000 0.841 119 D CB 0.019 40.822 40.800 0.004 0.000 0.953 119 D HN 0.082 nan 8.370 nan 0.000 0.478 120 T N -0.369 114.205 114.554 0.034 0.000 2.809 120 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 120 T C 1.894 176.618 174.700 0.040 0.000 1.039 120 T CA 0.399 62.519 62.100 0.033 0.000 1.141 120 T CB 0.040 68.955 68.868 0.077 0.000 0.869 120 T HN 0.064 nan 8.240 nan 0.000 0.437 121 R N 1.039 121.570 120.500 0.051 0.000 2.133 121 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 121 R C 2.502 178.817 176.300 0.026 0.000 1.151 121 R CA 1.433 57.559 56.100 0.042 0.000 0.971 121 R CB -0.180 30.148 30.300 0.047 0.000 0.866 121 R HN 0.318 nan 8.270 nan 0.000 0.447 122 K N -0.076 120.336 120.400 0.019 0.000 2.076 122 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 122 K C 1.990 178.589 176.600 -0.000 0.000 1.051 122 K CA 1.232 57.523 56.287 0.007 0.000 0.949 122 K CB 0.133 32.634 32.500 0.001 0.000 0.726 122 K HN -0.001 nan 8.250 nan 0.000 0.443 123 S N 1.090 116.787 115.700 -0.005 0.000 2.447 123 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 123 S C 1.749 176.350 174.600 0.002 0.000 1.006 123 S CA 0.708 58.902 58.200 -0.010 0.000 0.957 123 S CB -0.135 63.051 63.200 -0.024 0.000 0.773 123 S HN 0.242 nan 8.310 nan 0.000 0.507 124 I N 1.041 121.618 120.570 0.012 0.000 2.163 124 I HA -0.168 4.001 4.170 -0.000 0.000 0.240 124 I C 2.589 178.712 176.117 0.009 0.000 1.081 124 I CA 1.236 62.545 61.300 0.016 0.000 1.353 124 I CB -0.177 37.837 38.000 0.024 0.000 1.054 124 I HN 0.189 nan 8.210 nan 0.000 0.407 125 E N 0.995 121.200 120.200 0.008 0.000 2.051 125 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 125 E C 2.095 178.696 176.600 0.001 0.000 0.991 125 E CA 1.237 57.640 56.400 0.005 0.000 0.799 125 E CB 0.017 29.721 29.700 0.006 0.000 0.748 125 E HN 0.209 nan 8.360 nan 0.000 0.449 126 K N -0.170 120.229 120.400 -0.001 0.000 2.173 126 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 126 K C 1.901 178.498 176.600 -0.004 0.000 1.046 126 K CA 1.170 57.454 56.287 -0.005 0.000 0.929 126 K CB -0.156 32.338 32.500 -0.010 0.000 0.720 126 K HN 0.205 nan 8.250 nan 0.000 0.453 127 L N -0.056 121.166 121.223 -0.001 0.000 2.375 127 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 127 L C 2.277 179.147 176.870 0.000 0.000 1.108 127 L CA 0.297 55.136 54.840 -0.000 0.000 0.830 127 L CB -0.144 41.917 42.059 0.003 0.000 0.959 127 L HN 0.105 nan 8.230 nan 0.000 0.457 128 E N 1.159 121.359 120.200 0.001 0.000 2.130 128 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 128 E C 1.343 177.943 176.600 -0.000 0.000 0.998 128 E CA 2.084 58.484 56.400 0.001 0.000 0.806 128 E CB 0.039 29.740 29.700 0.001 0.000 0.738 128 E HN 0.471 nan 8.360 nan 0.000 0.459 129 D N -0.633 119.766 120.400 -0.001 0.000 2.165 129 D HA 0.028 4.668 4.640 -0.000 0.000 0.213 129 D C 1.851 178.150 176.300 -0.002 0.000 0.983 129 D CA 1.342 55.341 54.000 -0.002 0.000 0.881 129 D CB -0.207 40.591 40.800 -0.002 0.000 1.028 129 D HN 0.092 nan 8.370 nan 0.000 0.457 130 L N -0.182 121.040 121.223 -0.003 0.000 2.091 130 L HA -0.227 4.113 4.340 -0.000 0.000 0.246 130 L C 0.665 177.534 176.870 -0.002 0.000 1.105 130 L CA 1.455 56.293 54.840 -0.003 0.000 0.840 130 L CB -0.635 41.421 42.059 -0.004 0.000 0.938 130 L HN 0.229 nan 8.230 nan 0.000 0.443 131 D N -1.701 118.699 120.400 -0.001 0.000 2.473 131 D HA 0.308 4.948 4.640 -0.000 0.000 0.253 131 D C 0.456 176.757 176.300 0.001 0.000 1.233 131 D CA -0.381 53.619 54.000 0.000 0.000 0.908 131 D CB 1.312 42.113 40.800 0.001 0.000 1.170 131 D HN 0.075 nan 8.370 nan 0.000 0.558 132 L N 2.938 124.161 121.223 -0.001 0.000 2.042 132 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 132 L C 2.381 179.249 176.870 -0.002 0.000 1.076 132 L CA 1.020 55.859 54.840 -0.001 0.000 0.749 132 L CB -0.287 41.771 42.059 -0.003 0.000 0.893 132 L HN 0.410 nan 8.230 nan 0.000 0.432 133 V N -1.182 118.731 119.914 -0.002 0.000 2.287 133 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 133 V C 2.545 178.639 176.094 -0.001 0.000 1.053 133 V CA 2.145 64.443 62.300 -0.004 0.000 1.027 133 V CB -0.561 31.260 31.823 -0.003 0.000 0.646 133 V HN 0.408 nan 8.190 nan 0.000 0.447 134 S N -1.100 114.604 115.700 0.006 0.000 2.382 134 S HA -0.283 4.187 4.470 -0.000 0.000 0.228 134 S C 1.982 176.592 174.600 0.018 0.000 1.027 134 S CA 1.644 59.853 58.200 0.016 0.000 0.991 134 S CB -0.362 62.848 63.200 0.015 0.000 0.823 134 S HN 0.650 nan 8.310 nan 0.000 0.469 135 Q N 0.827 120.633 119.800 0.010 0.000 2.077 135 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 135 Q C 1.820 177.825 176.000 0.008 0.000 0.989 135 Q CA 2.008 57.817 55.803 0.011 0.000 0.853 135 Q CB -0.285 28.456 28.738 0.005 0.000 0.907 135 Q HN 0.470 nan 8.270 nan 0.000 0.418 136 D N -0.208 120.188 120.400 -0.005 0.000 2.097 136 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 136 D C 1.944 178.215 176.300 -0.048 0.000 0.989 136 D CA 0.843 54.829 54.000 -0.024 0.000 0.827 136 D CB -0.259 40.523 40.800 -0.029 0.000 0.966 136 D HN 0.205 nan 8.370 nan 0.000 0.456 137 L N 0.139 121.338 121.223 -0.040 0.000 1.987 137 L HA -0.239 4.101 4.340 -0.000 0.000 0.230 137 L C 2.290 179.143 176.870 -0.027 0.000 1.089 137 L CA 1.859 56.658 54.840 -0.068 0.000 0.802 137 L CB -1.098 40.991 42.059 0.049 0.000 0.905 137 L HN 0.175 nan 8.230 nan 0.000 0.441 138 L N -1.125 120.168 121.223 0.118 0.000 2.141 138 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 138 L C 2.358 179.285 176.870 0.095 0.000 1.094 138 L CA 1.351 56.302 54.840 0.185 0.000 0.763 138 L CB -0.564 41.570 42.059 0.125 0.000 0.908 138 L HN 0.292 nan 8.230 nan 0.000 0.437 139 I N -0.607 119.982 120.570 0.032 0.000 2.163 139 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 139 I C 2.696 178.812 176.117 -0.003 0.000 1.085 139 I CA 1.234 62.545 61.300 0.019 0.000 1.347 139 I CB -0.576 37.425 38.000 0.001 0.000 1.044 139 I HN 0.273 nan 8.210 nan 0.000 0.408 140 A N 0.441 123.214 122.820 -0.078 0.000 1.859 140 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 140 A C 2.088 179.609 177.584 -0.105 0.000 1.198 140 A CA 2.242 54.195 52.037 -0.140 0.000 0.629 140 A CB -1.421 17.406 19.000 -0.287 0.000 0.830 140 A HN 0.484 nan 8.150 nan 0.000 0.446 141 H N -0.685 118.284 119.070 -0.167 0.000 2.353 141 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 141 H C 2.483 177.879 175.328 0.113 0.000 1.103 141 H CA 1.417 57.321 56.048 -0.241 0.000 1.293 141 H CB -0.092 29.444 29.762 -0.377 0.000 1.372 141 H HN 0.570 nan 8.280 nan 0.000 0.501 142 A N 0.527 123.478 122.820 0.218 0.000 1.865 142 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 142 A C 2.721 180.408 177.584 0.171 0.000 1.191 142 A CA 1.707 53.861 52.037 0.194 0.000 0.623 142 A CB -1.364 17.712 19.000 0.127 0.000 0.826 142 A HN 0.531 nan 8.150 nan 0.000 0.444 143 G N -0.938 107.932 108.800 0.116 0.000 2.442 143 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 143 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 143 G C 1.511 176.472 174.900 0.102 0.000 1.141 143 G CA 1.464 46.612 45.100 0.080 0.000 0.763 143 G HN 0.522 nan 8.290 nan 0.000 0.554 144 E N -0.027 120.272 120.200 0.166 0.000 2.122 144 E HA 0.143 4.493 4.350 -0.000 0.000 0.190 144 E C 2.594 179.322 176.600 0.213 0.000 0.977 144 E CA 0.204 56.708 56.400 0.173 0.000 0.820 144 E CB -0.292 29.563 29.700 0.258 0.000 0.770 144 E HN 0.414 nan 8.360 nan 0.000 0.462 145 L N 0.286 121.699 121.223 0.318 0.000 1.994 145 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 145 L C 2.369 179.453 176.870 0.356 0.000 1.071 145 L CA 1.563 56.650 54.840 0.411 0.000 0.745 145 L CB -0.316 42.010 42.059 0.445 0.000 0.892 145 L HN 0.146 nan 8.230 nan 0.000 0.431 146 E N -0.022 120.327 120.200 0.248 0.000 2.049 146 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 146 E C 2.170 178.831 176.600 0.101 0.000 1.007 146 E CA 1.718 58.221 56.400 0.172 0.000 0.809 146 E CB -0.060 29.709 29.700 0.115 0.000 0.749 146 E HN 0.243 nan 8.360 nan 0.000 0.450 147 K N -0.017 120.406 120.400 0.039 0.000 2.044 147 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 147 K C 2.045 178.498 176.600 -0.245 0.000 1.049 147 K CA 1.646 57.877 56.287 -0.094 0.000 0.927 147 K CB -0.309 32.090 32.500 -0.167 0.000 0.713 147 K HN 0.106 nan 8.250 nan 0.000 0.443 148 F N 2.023 121.798 119.950 -0.292 0.000 2.171 148 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 148 F C 2.539 178.178 175.800 -0.268 0.000 1.090 148 F CA 1.929 59.742 58.000 -0.312 0.000 1.293 148 F CB -0.316 38.557 39.000 -0.210 0.000 1.013 148 F HN 0.218 nan 8.300 nan 0.000 0.486 149 Q N -0.977 118.668 119.800 -0.259 0.000 2.170 149 Q HA -0.277 4.063 4.340 -0.000 0.000 0.203 149 Q C 2.157 178.060 176.000 -0.161 0.000 0.976 149 Q CA 1.931 57.566 55.803 -0.280 0.000 0.858 149 Q CB -0.712 28.030 28.738 0.007 0.000 0.907 149 Q HN 0.641 nan 8.270 nan 0.000 0.433 150 W N 0.228 121.394 121.300 -0.222 0.000 2.388 150 W HA -0.100 4.560 4.660 -0.000 0.000 0.294 150 W C 1.272 177.745 176.519 -0.078 0.000 1.212 150 W CA 1.172 58.434 57.345 -0.139 0.000 1.271 150 W CB -0.556 28.827 29.460 -0.128 0.000 1.126 150 W HN 0.141 nan 8.180 nan 0.000 0.535 151 F N -0.222 119.349 119.950 -0.631 0.000 2.126 151 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 151 F C 2.539 177.914 175.800 -0.709 0.000 1.096 151 F CA 1.353 58.827 58.000 -0.876 0.000 1.255 151 F CB -0.895 37.697 39.000 -0.679 0.000 0.997 151 F HN -0.117 nan 8.300 nan 0.000 0.479 152 V N 0.223 119.863 119.914 -0.457 0.000 2.488 152 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 152 V C 2.149 178.148 176.094 -0.158 0.000 1.046 152 V CA 1.460 63.595 62.300 -0.276 0.000 1.053 152 V CB -0.365 31.235 31.823 -0.372 0.000 0.679 152 V HN 0.214 nan 8.190 nan 0.000 0.458 153 R N 0.590 120.967 120.500 -0.206 0.000 2.066 153 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 153 R C 2.480 178.688 176.300 -0.153 0.000 1.131 153 R CA 1.447 57.482 56.100 -0.108 0.000 0.955 153 R CB -0.815 29.472 30.300 -0.022 0.000 0.851 153 R HN 0.595 nan 8.270 nan 0.000 0.432 154 A N 0.313 122.908 122.820 -0.375 0.000 2.194 154 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 154 A C 1.368 178.761 177.584 -0.318 0.000 1.162 154 A CA 1.452 53.249 52.037 -0.401 0.000 0.674 154 A CB -0.717 17.800 19.000 -0.806 0.000 0.789 154 A HN 0.419 nan 8.150 nan 0.000 0.470 155 H N -0.941 117.992 119.070 -0.229 0.000 2.547 155 H HA 0.198 4.754 4.556 -0.000 0.000 0.272 155 H C 0.448 175.721 175.328 -0.093 0.000 0.989 155 H CA 1.017 56.969 56.048 -0.161 0.000 1.214 155 H CB 0.176 29.841 29.762 -0.163 0.000 1.389 155 H HN 0.448 nan 8.280 nan 0.000 0.577 156 L N -0.236 121.008 121.223 0.036 0.000 2.470 156 L HA 0.506 4.846 4.340 -0.000 0.000 0.256 156 L C -1.238 175.640 176.870 0.013 0.000 1.357 156 L CA -0.658 54.198 54.840 0.026 0.000 0.902 156 L CB 0.511 42.587 42.059 0.029 0.000 1.121 156 L HN 0.191 nan 8.230 nan 0.000 0.507 157 E N 0.200 120.404 120.200 0.007 0.000 2.421 157 E HA 0.569 4.919 4.350 -0.000 0.000 0.276 157 E C -0.494 176.114 176.600 0.013 0.000 1.154 157 E CA -0.204 56.204 56.400 0.014 0.000 0.883 157 E CB 1.224 30.939 29.700 0.024 0.000 1.429 157 E HN 0.042 nan 8.360 nan 0.000 0.436 158 S N -1.215 114.498 115.700 0.021 0.000 4.997 158 S HA 0.335 4.805 4.470 -0.000 0.000 0.169 158 S C 1.301 175.917 174.600 0.027 0.000 1.122 158 S CA 0.961 59.174 58.200 0.022 0.000 1.305 158 S CB -0.825 62.384 63.200 0.015 0.000 1.806 158 S HN 0.824 nan 8.310 nan 0.000 0.547 159 A N 0.879 123.714 122.820 0.024 0.000 1.840 159 A HA 0.564 4.884 4.320 -0.000 0.000 0.214 159 A C 1.413 179.014 177.584 0.029 0.000 1.198 159 A CA 1.504 53.555 52.037 0.024 0.000 0.608 159 A CB -0.818 18.194 19.000 0.019 0.000 0.839 159 A HN 1.380 nan 8.150 nan 0.000 0.443 160 G N -1.128 107.691 108.800 0.031 0.000 4.836 160 G HA2 0.481 4.441 3.960 -0.000 0.000 0.222 160 G HA3 0.481 4.441 3.960 -0.000 0.000 0.222 160 G C 0.280 175.201 174.900 0.036 0.000 1.332 160 G CA 0.197 45.320 45.100 0.037 0.000 0.606 160 G HN 0.736 nan 8.290 nan 0.000 0.357 161 G N 0.000 108.820 108.800 0.033 0.000 5.446 161 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 161 G CA 0.000 45.117 45.100 0.029 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925