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 2wvd_1_D DATA FIRST_RESID 8 DATA SEQUENCE DSIIRFSVSL QQNLLDELDN RIIKNGYSSR SELVRDMIRE KLVEDNWAED DATA SEQUENCE NPNDESKIAV LVVIYDHHQR ELNQRMIDIQ HASGTHVLST THIHMDEHNC DATA SEQUENCE LETIILQGNS FEIQRLQLEI GGLRGVKFAK LTKASSFE 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.306 176.300 0.010 0.000 2.045 8 D CA 0.000 54.005 54.000 0.008 0.000 0.868 8 D CB 0.000 40.803 40.800 0.005 0.000 0.688 9 S N -0.237 115.469 115.700 0.010 0.000 2.556 9 S HA 0.427 4.892 4.470 -0.010 0.000 0.216 9 S C 0.785 175.395 174.600 0.016 0.000 0.970 9 S CA 0.665 58.872 58.200 0.013 0.000 0.912 9 S CB -0.207 62.999 63.200 0.010 0.000 0.790 9 S HN 1.744 nan 8.310 nan 0.000 0.504 10 I N 1.521 122.100 120.570 0.014 0.000 2.392 10 I HA 0.668 4.832 4.170 -0.010 0.000 0.295 10 I C -0.852 175.278 176.117 0.023 0.000 0.985 10 I CA -1.456 59.853 61.300 0.015 0.000 1.221 10 I CB 0.370 38.372 38.000 0.004 0.000 1.366 10 I HN 0.287 nan 8.210 nan 0.000 0.467 11 I N 7.008 127.601 120.570 0.038 0.000 2.392 11 I HA 0.580 4.744 4.170 -0.010 0.000 0.295 11 I C 0.446 176.593 176.117 0.050 0.000 0.985 11 I CA -0.621 60.716 61.300 0.062 0.000 1.221 11 I CB 1.288 39.349 38.000 0.103 0.000 1.366 11 I HN 0.574 nan 8.210 nan 0.000 0.467 12 R N 5.971 126.498 120.500 0.046 0.000 2.437 12 R HA 0.597 4.931 4.340 -0.010 0.000 0.310 12 R C -1.256 175.090 176.300 0.077 0.000 0.955 12 R CA -0.642 55.450 56.100 -0.014 0.000 0.851 12 R CB 1.927 32.208 30.300 -0.033 0.000 1.161 12 R HN 0.546 nan 8.270 nan 0.000 0.446 13 F N -0.917 119.034 119.950 0.001 0.000 2.620 13 F HA 0.616 5.138 4.527 -0.009 0.000 0.320 13 F C -0.365 175.435 175.800 -0.001 0.000 1.069 13 F CA -1.243 56.758 58.000 0.001 0.000 0.953 13 F CB 1.628 40.629 39.000 0.001 0.000 1.322 13 F HN 0.290 nan 8.300 nan 0.000 0.479 14 S N 1.299 117.155 115.700 0.261 0.000 2.489 14 S HA 0.755 5.219 4.470 -0.010 0.000 0.291 14 S C -1.331 173.397 174.600 0.213 0.000 1.151 14 S CA -0.453 57.821 58.200 0.123 0.000 1.082 14 S CB 1.147 64.398 63.200 0.085 0.000 1.019 14 S HN 0.692 nan 8.310 nan 0.000 0.492 15 V N 4.659 124.634 119.914 0.102 0.000 2.378 15 V HA 0.415 4.529 4.120 -0.010 0.000 0.288 15 V C 0.035 176.164 176.094 0.059 0.000 1.016 15 V CA -0.695 61.676 62.300 0.119 0.000 0.840 15 V CB 1.397 33.279 31.823 0.100 0.000 0.994 15 V HN 0.965 nan 8.190 nan 0.000 0.431 16 S N 5.385 121.119 115.700 0.058 0.000 2.565 16 S HA 0.784 5.249 4.470 -0.010 0.000 0.274 16 S C -0.466 174.150 174.600 0.028 0.000 1.309 16 S CA -0.285 57.936 58.200 0.034 0.000 1.043 16 S CB 1.228 64.447 63.200 0.031 0.000 0.939 16 S HN 0.595 nan 8.310 nan 0.000 0.504 17 L N 1.827 123.061 121.223 0.017 0.000 2.794 17 L HA 0.348 4.682 4.340 -0.010 0.000 0.261 17 L C -1.442 175.433 176.870 0.007 0.000 0.989 17 L CA -0.419 54.428 54.840 0.013 0.000 0.900 17 L CB 1.677 43.742 42.059 0.010 0.000 1.473 17 L HN 0.506 nan 8.230 nan 0.000 0.414 18 Q N 1.496 121.300 119.800 0.005 0.000 2.352 18 Q HA 0.091 4.425 4.340 -0.010 0.000 0.260 18 Q C 0.163 176.163 176.000 0.001 0.000 0.976 18 Q CA 0.036 55.841 55.803 0.003 0.000 0.881 18 Q CB 1.635 30.375 28.738 0.003 0.000 1.235 18 Q HN 0.711 nan 8.270 nan 0.000 0.419 19 Q N 2.848 122.648 119.800 0.000 0.000 2.124 19 Q HA -0.206 4.128 4.340 -0.010 0.000 0.202 19 Q C 1.219 177.217 176.000 -0.002 0.000 0.977 19 Q CA 1.757 57.559 55.803 -0.001 0.000 0.850 19 Q CB 0.064 28.801 28.738 -0.001 0.000 0.901 19 Q HN 0.536 nan 8.270 nan 0.000 0.429 20 N N -0.321 118.379 118.700 -0.001 0.000 2.094 20 N HA -0.162 4.572 4.740 -0.010 0.000 0.191 20 N C 1.391 176.899 175.510 -0.003 0.000 1.023 20 N CA 1.253 54.302 53.050 -0.001 0.000 0.857 20 N CB -0.289 38.198 38.487 0.000 0.000 1.013 20 N HN 0.293 nan 8.380 nan 0.000 0.426 21 L N 0.585 121.807 121.223 -0.003 0.000 2.131 21 L HA 0.044 4.378 4.340 -0.010 0.000 0.206 21 L C 2.053 178.917 176.870 -0.010 0.000 1.087 21 L CA 0.920 55.757 54.840 -0.005 0.000 0.767 21 L CB -0.912 41.146 42.059 -0.003 0.000 0.917 21 L HN 0.110 nan 8.230 nan 0.000 0.441 22 L N -0.548 120.669 121.223 -0.010 0.000 2.083 22 L HA -0.203 4.132 4.340 -0.010 0.000 0.209 22 L C 1.990 178.851 176.870 -0.015 0.000 1.083 22 L CA 1.791 56.623 54.840 -0.014 0.000 0.752 22 L CB -0.767 41.285 42.059 -0.011 0.000 0.899 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 D N -0.549 119.846 120.400 -0.010 0.000 2.144 23 D HA -0.153 4.482 4.640 -0.010 0.000 0.200 23 D C 2.072 178.367 176.300 -0.009 0.000 0.978 23 D CA 1.177 55.172 54.000 -0.008 0.000 0.833 23 D CB 0.040 40.837 40.800 -0.004 0.000 0.961 23 D HN 0.526 nan 8.370 nan 0.000 0.470 24 E N 0.155 120.349 120.200 -0.010 0.000 2.106 24 E HA -0.131 4.213 4.350 -0.010 0.000 0.192 24 E C 2.118 178.706 176.600 -0.019 0.000 0.984 24 E CA 0.271 56.665 56.400 -0.010 0.000 0.806 24 E CB -0.024 29.671 29.700 -0.009 0.000 0.750 24 E HN 0.141 nan 8.360 nan 0.000 0.458 25 L N 1.649 122.855 121.223 -0.029 0.000 2.027 25 L HA -0.158 4.176 4.340 -0.010 0.000 0.206 25 L C 1.538 178.379 176.870 -0.048 0.000 1.074 25 L CA 1.825 56.635 54.840 -0.050 0.000 0.745 25 L CB -0.148 41.878 42.059 -0.055 0.000 0.898 25 L HN -0.087 nan 8.230 nan 0.000 0.433 26 D N -0.540 119.843 120.400 -0.029 0.000 2.218 26 D HA -0.184 4.450 4.640 -0.010 0.000 0.204 26 D C 1.917 178.216 176.300 -0.002 0.000 0.976 26 D CA 0.739 54.729 54.000 -0.016 0.000 0.853 26 D CB -0.319 40.475 40.800 -0.011 0.000 0.939 26 D HN 0.427 nan 8.370 nan 0.000 0.481 27 N N 0.703 119.402 118.700 -0.002 0.000 2.216 27 N HA -0.102 4.633 4.740 -0.010 0.000 0.183 27 N C 1.602 177.126 175.510 0.024 0.000 1.017 27 N CA 0.606 53.662 53.050 0.010 0.000 0.861 27 N CB 0.209 38.699 38.487 0.006 0.000 0.986 27 N HN 0.025 nan 8.380 nan 0.000 0.428 28 R N 0.802 121.312 120.500 0.016 0.000 2.090 28 R HA 0.066 4.400 4.340 -0.010 0.000 0.228 28 R C 2.317 178.692 176.300 0.125 0.000 1.110 28 R CA 0.298 56.426 56.100 0.047 0.000 0.973 28 R CB -0.704 29.590 30.300 -0.010 0.000 0.869 28 R HN 0.397 nan 8.270 nan 0.000 0.440 29 I N 0.604 121.217 120.570 0.072 0.000 2.163 29 I HA -0.286 3.878 4.170 -0.010 0.000 0.243 29 I C 2.341 178.550 176.117 0.154 0.000 1.085 29 I CA 1.465 62.860 61.300 0.158 0.000 1.347 29 I CB -0.357 37.677 38.000 0.058 0.000 1.044 29 I HN 0.033 nan 8.210 nan 0.000 0.408 30 I N 1.108 121.727 120.570 0.081 0.000 2.202 30 I HA -0.266 3.898 4.170 -0.010 0.000 0.242 30 I C 3.141 179.291 176.117 0.054 0.000 1.091 30 I CA 1.642 62.975 61.300 0.055 0.000 1.368 30 I CB -0.702 37.317 38.000 0.032 0.000 1.058 30 I HN 0.191 nan 8.210 nan 0.000 0.410 31 K N 0.597 121.033 120.400 0.060 0.000 2.147 31 K HA -0.141 4.173 4.320 -0.010 0.000 0.205 31 K C 1.548 178.181 176.600 0.056 0.000 1.049 31 K CA 1.987 58.304 56.287 0.050 0.000 0.936 31 K CB -0.798 31.731 32.500 0.048 0.000 0.722 31 K HN 0.379 nan 8.250 nan 0.000 0.446 32 N N -1.731 117.031 118.700 0.104 0.000 2.205 32 N HA 0.225 4.959 4.740 -0.010 0.000 0.201 32 N C 0.794 176.262 175.510 -0.069 0.000 1.128 32 N CA 0.675 53.762 53.050 0.062 0.000 0.867 32 N CB 1.261 39.873 38.487 0.208 0.000 0.996 32 N HN 0.591 nan 8.380 nan 0.000 0.503 33 G N 0.365 109.163 108.800 -0.002 0.000 2.182 33 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.248 33 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.248 33 G C -0.530 174.311 174.900 -0.099 0.000 1.042 33 G CA -0.270 44.798 45.100 -0.054 0.000 0.775 33 G HN 0.314 nan 8.290 nan 0.000 0.501 34 Y N 0.692 120.986 120.300 -0.009 0.000 2.411 34 Y HA 0.321 4.868 4.550 -0.005 0.000 0.333 34 Y C 2.053 177.946 175.900 -0.012 0.000 1.186 34 Y CA 0.574 58.667 58.100 -0.011 0.000 1.381 34 Y CB 1.221 39.675 38.460 -0.011 0.000 1.273 34 Y HN 0.314 nan 8.280 nan 0.000 0.546 35 S N 0.268 116.048 115.700 0.133 0.000 2.406 35 S HA 0.012 4.476 4.470 -0.010 0.000 0.228 35 S C 0.489 175.127 174.600 0.063 0.000 1.020 35 S CA 0.694 58.934 58.200 0.067 0.000 0.965 35 S CB -0.266 62.958 63.200 0.040 0.000 0.798 35 S HN 0.661 nan 8.310 nan 0.000 0.488 36 S N -0.916 114.832 115.700 0.079 0.000 2.643 36 S HA 0.552 5.016 4.470 -0.010 0.000 0.270 36 S C 0.070 174.674 174.600 0.007 0.000 1.166 36 S CA -1.071 57.148 58.200 0.031 0.000 0.815 36 S CB 1.195 64.401 63.200 0.010 0.000 1.139 36 S HN 0.162 nan 8.310 nan 0.000 0.472 37 R N 0.715 121.199 120.500 -0.027 0.000 2.075 37 R HA 0.019 4.353 4.340 -0.010 0.000 0.232 37 R C 2.255 178.510 176.300 -0.076 0.000 1.126 37 R CA 1.816 57.879 56.100 -0.062 0.000 0.963 37 R CB -0.641 29.623 30.300 -0.061 0.000 0.858 37 R HN 0.678 nan 8.270 nan 0.000 0.435 38 S N 1.041 116.702 115.700 -0.065 0.000 2.368 38 S HA -0.217 4.247 4.470 -0.010 0.000 0.225 38 S C 1.876 176.447 174.600 -0.047 0.000 1.030 38 S CA 1.787 59.942 58.200 -0.075 0.000 0.999 38 S CB -0.190 62.964 63.200 -0.076 0.000 0.844 38 S HN 0.534 nan 8.310 nan 0.000 0.459 39 E N 1.091 121.284 120.200 -0.013 0.000 2.106 39 E HA -0.135 4.209 4.350 -0.010 0.000 0.192 39 E C 2.068 178.675 176.600 0.012 0.000 0.984 39 E CA 0.889 57.307 56.400 0.030 0.000 0.806 39 E CB -0.351 29.403 29.700 0.091 0.000 0.750 39 E HN 0.353 nan 8.360 nan 0.000 0.458 40 L N 0.931 122.098 121.223 -0.094 0.000 2.027 40 L HA -0.071 4.263 4.340 -0.010 0.000 0.206 40 L C 2.356 179.119 176.870 -0.179 0.000 1.074 40 L CA 1.351 56.001 54.840 -0.316 0.000 0.745 40 L CB -0.537 41.162 42.059 -0.599 0.000 0.898 40 L HN 0.143 nan 8.230 nan 0.000 0.433 41 V N 0.015 119.855 119.914 -0.124 0.000 2.343 41 V HA -0.278 3.836 4.120 -0.010 0.000 0.247 41 V C 2.789 178.864 176.094 -0.032 0.000 1.051 41 V CA 1.913 64.168 62.300 -0.074 0.000 1.036 41 V CB -0.634 31.148 31.823 -0.069 0.000 0.654 41 V HN 0.451 nan 8.190 nan 0.000 0.451 42 R N -0.176 120.309 120.500 -0.026 0.000 2.096 42 R HA -0.210 4.124 4.340 -0.010 0.000 0.240 42 R C 2.097 178.405 176.300 0.014 0.000 1.139 42 R CA 2.076 58.179 56.100 0.005 0.000 0.952 42 R CB -0.455 29.848 30.300 0.005 0.000 0.854 42 R HN 0.543 nan 8.270 nan 0.000 0.436 43 D N -0.025 120.379 120.400 0.007 0.000 2.117 43 D HA -0.133 4.501 4.640 -0.010 0.000 0.198 43 D C 1.937 178.246 176.300 0.016 0.000 0.982 43 D CA 1.294 55.308 54.000 0.023 0.000 0.828 43 D CB -0.089 40.744 40.800 0.055 0.000 0.967 43 D HN 0.241 nan 8.370 nan 0.000 0.464 44 M N -0.064 119.532 119.600 -0.007 0.000 2.099 44 M HA -0.065 4.410 4.480 -0.010 0.000 0.262 44 M C 2.317 178.627 176.300 0.017 0.000 1.067 44 M CA 1.026 56.324 55.300 -0.003 0.000 1.124 44 M CB -0.154 32.431 32.600 -0.025 0.000 1.353 44 M HN -0.036 nan 8.290 nan 0.000 0.410 45 I N -0.178 120.407 120.570 0.025 0.000 2.163 45 I HA -0.327 3.837 4.170 -0.010 0.000 0.243 45 I C 2.729 178.875 176.117 0.048 0.000 1.085 45 I CA 1.495 62.821 61.300 0.044 0.000 1.347 45 I CB -0.488 37.551 38.000 0.065 0.000 1.044 45 I HN 0.315 nan 8.210 nan 0.000 0.408 46 R N 0.938 121.467 120.500 0.047 0.000 2.096 46 R HA -0.223 4.111 4.340 -0.010 0.000 0.235 46 R C 2.200 178.539 176.300 0.064 0.000 1.127 46 R CA 1.699 57.832 56.100 0.055 0.000 0.968 46 R CB -0.128 30.196 30.300 0.041 0.000 0.861 46 R HN 0.358 nan 8.270 nan 0.000 0.440 47 E N 0.072 120.302 120.200 0.050 0.000 2.047 47 E HA -0.230 4.114 4.350 -0.010 0.000 0.191 47 E C 1.721 178.349 176.600 0.046 0.000 0.987 47 E CA 1.295 57.725 56.400 0.049 0.000 0.799 47 E CB 0.104 29.823 29.700 0.032 0.000 0.752 47 E HN 0.020 nan 8.360 nan 0.000 0.449 48 K N 0.565 120.988 120.400 0.038 0.000 2.057 48 K HA -0.049 4.265 4.320 -0.010 0.000 0.206 48 K C 2.009 178.638 176.600 0.049 0.000 1.050 48 K CA 0.980 57.288 56.287 0.034 0.000 0.935 48 K CB -0.328 32.189 32.500 0.028 0.000 0.715 48 K HN 0.148 nan 8.250 nan 0.000 0.439 49 L N -0.285 120.973 121.223 0.058 0.000 2.046 49 L HA -0.178 4.156 4.340 -0.010 0.000 0.208 49 L C 2.193 179.115 176.870 0.086 0.000 1.077 49 L CA 0.922 55.802 54.840 0.066 0.000 0.747 49 L CB -0.409 41.690 42.059 0.067 0.000 0.896 49 L HN -0.004 nan 8.230 nan 0.000 0.432 50 V N -0.065 119.915 119.914 0.109 0.000 2.307 50 V HA -0.271 3.843 4.120 -0.010 0.000 0.245 50 V C 2.323 178.491 176.094 0.123 0.000 1.045 50 V CA 1.847 64.234 62.300 0.145 0.000 1.024 50 V CB -0.418 31.537 31.823 0.219 0.000 0.651 50 V HN 0.469 nan 8.190 nan 0.000 0.449 51 E N -0.261 119.988 120.200 0.082 0.000 2.110 51 E HA -0.231 4.113 4.350 -0.010 0.000 0.193 51 E C 1.918 178.594 176.600 0.126 0.000 0.988 51 E CA 1.376 57.810 56.400 0.057 0.000 0.804 51 E CB -0.184 29.507 29.700 -0.016 0.000 0.745 51 E HN 0.590 nan 8.360 nan 0.000 0.458 52 D N 0.666 121.123 120.400 0.096 0.000 2.078 52 D HA -0.132 4.502 4.640 -0.010 0.000 0.193 52 D C 1.693 178.052 176.300 0.099 0.000 0.990 52 D CA 0.867 54.920 54.000 0.088 0.000 0.827 52 D CB -0.405 40.431 40.800 0.059 0.000 0.975 52 D HN 0.059 nan 8.370 nan 0.000 0.451 53 N N -0.014 118.740 118.700 0.090 0.000 2.149 53 N HA -0.172 4.562 4.740 -0.010 0.000 0.188 53 N C 1.604 177.151 175.510 0.062 0.000 1.019 53 N CA 0.559 53.644 53.050 0.058 0.000 0.857 53 N CB -0.525 37.990 38.487 0.048 0.000 0.997 53 N HN 0.371 nan 8.380 nan 0.000 0.426 54 W N 1.614 122.868 121.300 -0.075 0.000 2.321 54 W HA -0.161 4.495 4.660 -0.007 0.000 0.306 54 W C 2.095 178.546 176.519 -0.113 0.000 1.217 54 W CA 2.405 59.690 57.345 -0.100 0.000 1.257 54 W CB -0.231 29.175 29.460 -0.090 0.000 1.145 54 W HN 0.071 nan 8.180 nan 0.000 0.509 55 A N -0.674 122.244 122.820 0.163 0.000 2.195 55 A HA 0.063 4.377 4.320 -0.010 0.000 0.210 55 A C 1.519 179.019 177.584 -0.140 0.000 1.165 55 A CA 1.048 53.074 52.037 -0.019 0.000 0.806 55 A CB -0.262 18.847 19.000 0.182 0.000 0.847 55 A HN 0.480 nan 8.150 nan 0.000 0.482 56 E N -0.056 120.093 120.200 -0.085 0.000 2.539 56 E HA 0.078 4.422 4.350 -0.010 0.000 0.215 56 E C -0.964 175.588 176.600 -0.080 0.000 0.965 56 E CA -0.135 56.226 56.400 -0.064 0.000 1.019 56 E CB 0.411 30.105 29.700 -0.010 0.000 1.059 56 E HN 0.399 nan 8.360 nan 0.000 0.496 57 D N 1.775 122.104 120.400 -0.118 0.000 2.278 57 D HA 0.187 4.821 4.640 -0.010 0.000 0.245 57 D C -0.396 175.807 176.300 -0.161 0.000 1.052 57 D CA -0.557 53.376 54.000 -0.111 0.000 0.834 57 D CB 0.892 41.639 40.800 -0.090 0.000 1.194 57 D HN -0.192 nan 8.370 nan 0.000 0.481 58 N N 1.964 120.592 118.700 -0.121 0.000 2.705 58 N HA -0.143 4.591 4.740 -0.010 0.000 0.255 58 N C -1.967 173.430 175.510 -0.189 0.000 1.008 58 N CA 0.105 53.077 53.050 -0.129 0.000 0.742 58 N CB -1.004 37.403 38.487 -0.134 0.000 0.906 58 N HN 0.377 nan 8.380 nan 0.000 0.541 59 P HA -0.105 nan 4.420 nan 0.000 0.218 59 P C 0.695 177.825 177.300 -0.284 0.000 1.148 59 P CA 1.335 64.257 63.100 -0.297 0.000 0.822 59 P CB 0.121 31.731 31.700 -0.151 0.000 0.784 60 N N -1.381 117.268 118.700 -0.085 0.000 2.398 60 N HA -0.015 4.719 4.740 -0.010 0.000 0.188 60 N C 0.065 175.536 175.510 -0.064 0.000 1.122 60 N CA -0.045 53.003 53.050 -0.003 0.000 0.866 60 N CB -0.446 38.082 38.487 0.068 0.000 0.970 60 N HN 0.062 nan 8.380 nan 0.000 0.462 61 D N 0.950 121.270 120.400 -0.134 0.000 2.450 61 D HA -0.044 4.591 4.640 -0.010 0.000 0.247 61 D C 0.637 176.860 176.300 -0.129 0.000 1.162 61 D CA 0.465 54.388 54.000 -0.129 0.000 0.879 61 D CB 0.682 41.381 40.800 -0.169 0.000 1.163 61 D HN 0.081 nan 8.370 nan 0.000 0.472 62 E N 1.514 121.675 120.200 -0.066 0.000 2.489 62 E HA -0.017 4.327 4.350 -0.010 0.000 0.193 62 E C 0.960 177.552 176.600 -0.013 0.000 1.057 62 E CA 0.195 56.578 56.400 -0.028 0.000 0.866 62 E CB 0.109 29.821 29.700 0.019 0.000 0.916 62 E HN 0.466 nan 8.360 nan 0.000 0.500 63 S N -0.070 115.602 115.700 -0.046 0.000 2.557 63 S HA 0.181 4.645 4.470 -0.010 0.000 0.223 63 S C 0.734 175.314 174.600 -0.033 0.000 0.969 63 S CA -0.378 57.808 58.200 -0.023 0.000 0.927 63 S CB 0.285 63.469 63.200 -0.027 0.000 0.806 63 S HN -0.027 nan 8.310 nan 0.000 0.489 64 K N 1.437 121.778 120.400 -0.099 0.000 2.485 64 K HA 0.288 4.602 4.320 -0.010 0.000 0.277 64 K C -0.576 176.111 176.600 0.145 0.000 0.990 64 K CA 0.471 56.702 56.287 -0.094 0.000 0.994 64 K CB 0.346 32.569 32.500 -0.461 0.000 0.906 64 K HN 0.321 nan 8.250 nan 0.000 0.488 65 I N 1.633 122.391 120.570 0.313 0.000 2.509 65 I HA 0.492 4.656 4.170 -0.010 0.000 0.293 65 I C -0.523 175.765 176.117 0.285 0.000 1.020 65 I CA -0.658 60.794 61.300 0.255 0.000 1.088 65 I CB 2.087 40.174 38.000 0.145 0.000 1.267 65 I HN 0.658 nan 8.210 nan 0.000 0.430 66 A N 4.987 127.891 122.820 0.140 0.000 2.566 66 A HA 0.872 5.186 4.320 -0.010 0.000 0.292 66 A C -1.532 176.031 177.584 -0.035 0.000 1.112 66 A CA -0.557 51.454 52.037 -0.043 0.000 0.707 66 A CB 1.979 20.900 19.000 -0.131 0.000 1.302 66 A HN 0.356 nan 8.150 nan 0.000 0.409 67 V N 1.330 121.194 119.914 -0.083 0.000 2.448 67 V HA 0.493 4.607 4.120 -0.010 0.000 0.295 67 V C -0.960 175.094 176.094 -0.067 0.000 1.025 67 V CA -0.445 61.826 62.300 -0.050 0.000 0.859 67 V CB 1.306 33.108 31.823 -0.035 0.000 0.988 67 V HN 0.771 nan 8.190 nan 0.000 0.431 68 L N 6.646 127.839 121.223 -0.051 0.000 2.272 68 L HA 0.634 4.968 4.340 -0.010 0.000 0.289 68 L C -0.389 176.454 176.870 -0.045 0.000 1.032 68 L CA 0.077 54.876 54.840 -0.067 0.000 0.810 68 L CB 1.653 43.673 42.059 -0.064 0.000 1.205 68 L HN 0.448 nan 8.230 nan 0.000 0.422 69 V N 6.225 126.111 119.914 -0.046 0.000 2.370 69 V HA 0.557 4.671 4.120 -0.010 0.000 0.279 69 V C -0.309 175.802 176.094 0.028 0.000 1.029 69 V CA -0.535 61.791 62.300 0.045 0.000 0.870 69 V CB 1.601 33.521 31.823 0.162 0.000 0.984 69 V HN 0.534 nan 8.190 nan 0.000 0.451 70 V N 6.459 126.443 119.914 0.116 0.000 2.656 70 V HA 0.553 4.667 4.120 -0.010 0.000 0.307 70 V C -0.349 175.948 176.094 0.339 0.000 1.051 70 V CA -0.543 61.856 62.300 0.166 0.000 0.893 70 V CB 2.289 34.161 31.823 0.081 0.000 0.999 70 V HN 0.668 nan 8.190 nan 0.000 0.426 71 I N 5.284 126.121 120.570 0.445 0.000 2.406 71 I HA 0.609 4.773 4.170 -0.010 0.000 0.290 71 I C -0.935 175.373 176.117 0.317 0.000 0.999 71 I CA -0.541 60.939 61.300 0.301 0.000 1.124 71 I CB 1.513 39.641 38.000 0.214 0.000 1.289 71 I HN 0.832 nan 8.210 nan 0.000 0.441 72 Y N 3.369 123.723 120.300 0.090 0.000 2.655 72 Y HA 0.540 5.084 4.550 -0.009 0.000 0.336 72 Y C -1.223 174.749 175.900 0.119 0.000 1.154 72 Y CA -1.422 56.732 58.100 0.090 0.000 1.055 72 Y CB 1.001 39.501 38.460 0.068 0.000 1.295 72 Y HN 0.351 nan 8.280 nan 0.000 0.465 73 D N 0.968 121.479 120.400 0.186 0.000 2.347 73 D HA 0.122 4.756 4.640 -0.010 0.000 0.235 73 D C 0.314 176.710 176.300 0.161 0.000 1.149 73 D CA -0.167 53.909 54.000 0.127 0.000 0.850 73 D CB 0.350 41.255 40.800 0.175 0.000 1.061 73 D HN 0.876 nan 8.370 nan 0.000 0.487 74 H N 1.111 120.063 119.070 -0.197 0.000 2.548 74 H HA 0.168 4.718 4.556 -0.010 0.000 0.265 74 H C 0.438 175.630 175.328 -0.227 0.000 0.969 74 H CA 0.427 56.382 56.048 -0.154 0.000 1.155 74 H CB 0.010 29.510 29.762 -0.437 0.000 1.394 74 H HN 0.425 nan 8.280 nan 0.000 0.570 75 H N -0.030 118.843 119.070 -0.328 0.000 2.520 75 H HA 0.137 4.686 4.556 -0.010 0.000 0.284 75 H C 0.295 175.585 175.328 -0.064 0.000 1.037 75 H CA -0.290 55.614 56.048 -0.240 0.000 1.168 75 H CB 0.593 30.116 29.762 -0.397 0.000 1.497 75 H HN 0.403 nan 8.280 nan 0.000 0.547 76 Q N 1.435 121.286 119.800 0.086 0.000 2.243 76 Q HA 0.446 4.780 4.340 -0.010 0.000 0.252 76 Q C 0.014 176.059 176.000 0.075 0.000 0.909 76 Q CA -0.880 54.980 55.803 0.095 0.000 0.922 76 Q CB 0.769 29.573 28.738 0.111 0.000 1.215 76 Q HN 0.436 nan 8.270 nan 0.000 0.427 77 R N 2.910 123.446 120.500 0.060 0.000 2.442 77 R HA 0.066 4.400 4.340 -0.010 0.000 0.291 77 R C 0.363 176.685 176.300 0.036 0.000 1.069 77 R CA 0.641 56.768 56.100 0.045 0.000 1.022 77 R CB -0.439 29.882 30.300 0.036 0.000 0.976 77 R HN 0.999 nan 8.270 nan 0.000 0.443 78 E N 0.138 120.356 120.200 0.029 0.000 4.071 78 E HA -0.234 4.111 4.350 -0.010 0.000 0.355 78 E C 1.335 177.938 176.600 0.005 0.000 0.653 78 E CA 1.215 57.623 56.400 0.013 0.000 1.298 78 E CB -1.686 28.020 29.700 0.010 0.000 1.712 78 E HN 0.578 nan 8.360 nan 0.000 0.416 79 L N 2.268 123.506 121.223 0.024 0.000 2.012 79 L HA -0.043 4.291 4.340 -0.010 0.000 0.210 79 L C 2.037 178.875 176.870 -0.053 0.000 1.073 79 L CA 2.802 57.648 54.840 0.009 0.000 0.748 79 L CB -0.808 41.297 42.059 0.076 0.000 0.891 79 L HN 0.312 nan 8.230 nan 0.000 0.431 80 N N -1.159 117.526 118.700 -0.025 0.000 2.084 80 N HA -0.262 4.472 4.740 -0.010 0.000 0.190 80 N C 1.909 177.371 175.510 -0.079 0.000 1.030 80 N CA 1.328 54.336 53.050 -0.070 0.000 0.849 80 N CB 0.052 38.551 38.487 0.020 0.000 1.012 80 N HN 0.409 nan 8.380 nan 0.000 0.423 81 Q N 1.652 121.422 119.800 -0.050 0.000 2.061 81 Q HA -0.150 4.184 4.340 -0.010 0.000 0.204 81 Q C 2.039 177.988 176.000 -0.085 0.000 0.984 81 Q CA 1.564 57.328 55.803 -0.064 0.000 0.846 81 Q CB -0.426 28.291 28.738 -0.036 0.000 0.902 81 Q HN 0.232 nan 8.270 nan 0.000 0.421 82 R N -0.482 119.978 120.500 -0.067 0.000 2.103 82 R HA -0.092 4.242 4.340 -0.010 0.000 0.242 82 R C 2.095 178.339 176.300 -0.092 0.000 1.142 82 R CA 2.092 58.152 56.100 -0.066 0.000 0.960 82 R CB -0.343 29.929 30.300 -0.047 0.000 0.858 82 R HN 0.398 nan 8.270 nan 0.000 0.439 83 M N -0.548 118.980 119.600 -0.119 0.000 2.175 83 M HA -0.078 4.396 4.480 -0.010 0.000 0.264 83 M C 2.036 178.252 176.300 -0.141 0.000 1.063 83 M CA 1.425 56.641 55.300 -0.139 0.000 1.119 83 M CB -0.140 32.335 32.600 -0.207 0.000 1.377 83 M HN 0.175 nan 8.290 nan 0.000 0.415 84 I N -0.145 120.320 120.570 -0.174 0.000 2.286 84 I HA -0.256 3.908 4.170 -0.010 0.000 0.245 84 I C 1.754 177.621 176.117 -0.416 0.000 1.104 84 I CA 0.931 62.054 61.300 -0.293 0.000 1.397 84 I CB -0.741 37.073 38.000 -0.309 0.000 1.072 84 I HN 0.232 nan 8.210 nan 0.000 0.417 85 D N 1.531 121.777 120.400 -0.257 0.000 2.106 85 D HA -0.197 4.437 4.640 -0.010 0.000 0.191 85 D C 2.223 178.477 176.300 -0.077 0.000 0.997 85 D CA 1.526 55.434 54.000 -0.153 0.000 0.834 85 D CB -0.309 40.443 40.800 -0.080 0.000 0.956 85 D HN 0.320 nan 8.370 nan 0.000 0.448 86 I N 0.582 121.110 120.570 -0.071 0.000 2.163 86 I HA -0.261 3.903 4.170 -0.010 0.000 0.243 86 I C 2.578 178.690 176.117 -0.007 0.000 1.085 86 I CA 1.000 62.280 61.300 -0.034 0.000 1.347 86 I CB -0.247 37.726 38.000 -0.044 0.000 1.044 86 I HN 0.023 nan 8.210 nan 0.000 0.408 87 Q N 0.601 120.392 119.800 -0.016 0.000 2.124 87 Q HA -0.229 4.105 4.340 -0.010 0.000 0.202 87 Q C 2.028 178.115 176.000 0.144 0.000 0.977 87 Q CA 1.768 57.598 55.803 0.046 0.000 0.850 87 Q CB -0.261 28.507 28.738 0.050 0.000 0.901 87 Q HN 0.647 nan 8.270 nan 0.000 0.429 88 H N -1.366 117.697 119.070 -0.012 0.000 2.491 88 H HA 0.011 4.561 4.556 -0.010 0.000 0.290 88 H C 1.352 176.671 175.328 -0.014 0.000 1.050 88 H CA 0.532 56.576 56.048 -0.007 0.000 1.309 88 H CB 0.425 30.188 29.762 0.001 0.000 1.392 88 H HN 0.300 nan 8.280 nan 0.000 0.554 89 A N 0.506 123.389 122.820 0.104 0.000 2.308 89 A HA -0.008 4.307 4.320 -0.010 0.000 0.217 89 A C 2.264 179.860 177.584 0.019 0.000 1.216 89 A CA 0.459 52.523 52.037 0.046 0.000 0.864 89 A CB -0.030 18.991 19.000 0.034 0.000 0.902 89 A HN 0.399 nan 8.150 nan 0.000 0.499 90 S N -1.319 114.390 115.700 0.016 0.000 2.387 90 S HA 0.278 4.743 4.470 -0.010 0.000 0.226 90 S C 1.675 176.260 174.600 -0.026 0.000 1.026 90 S CA 1.408 59.608 58.200 -0.000 0.000 0.972 90 S CB -0.429 62.772 63.200 0.002 0.000 0.814 90 S HN 1.781 nan 8.310 nan 0.000 0.477 91 G N 1.006 109.767 108.800 -0.065 0.000 2.176 91 G HA2 -0.228 3.727 3.960 -0.010 0.000 0.232 91 G HA3 -0.228 3.727 3.960 -0.010 0.000 0.232 91 G C 0.275 175.017 174.900 -0.263 0.000 0.986 91 G CA 0.388 45.413 45.100 -0.126 0.000 0.643 91 G HN 1.218 nan 8.290 nan 0.000 0.522 92 T N -1.209 113.216 114.554 -0.214 0.000 2.847 92 T HA 0.656 5.000 4.350 -0.010 0.000 0.279 92 T C -0.140 174.329 174.700 -0.385 0.000 0.984 92 T CA -0.476 61.477 62.100 -0.246 0.000 0.988 92 T CB 1.638 70.469 68.868 -0.062 0.000 1.040 92 T HN 0.312 nan 8.240 nan 0.000 0.528 93 H N -0.200 118.890 119.070 0.033 0.000 2.495 93 H HA 0.487 5.037 4.556 -0.010 0.000 0.348 93 H C -0.686 174.665 175.328 0.037 0.000 1.113 93 H CA -0.660 55.405 56.048 0.028 0.000 1.195 93 H CB 1.728 31.500 29.762 0.017 0.000 1.521 93 H HN 0.422 nan 8.280 nan 0.000 0.509 94 V N 4.930 124.937 119.914 0.155 0.000 2.432 94 V HA 0.036 4.151 4.120 -0.010 0.000 0.271 94 V C 1.497 177.649 176.094 0.096 0.000 1.046 94 V CA -0.084 62.280 62.300 0.107 0.000 0.945 94 V CB 0.821 32.702 31.823 0.097 0.000 0.992 94 V HN 0.663 nan 8.190 nan 0.000 0.471 95 L N 3.088 124.358 121.223 0.078 0.000 2.168 95 L HA 0.235 4.570 4.340 -0.010 0.000 0.203 95 L C 1.024 177.925 176.870 0.052 0.000 1.078 95 L CA 0.895 55.771 54.840 0.060 0.000 0.780 95 L CB 0.185 42.277 42.059 0.054 0.000 0.939 95 L HN 0.690 nan 8.230 nan 0.000 0.451 96 S N -1.800 113.932 115.700 0.052 0.000 2.547 96 S HA 0.555 5.020 4.470 -0.010 0.000 0.270 96 S C -0.995 173.635 174.600 0.050 0.000 1.150 96 S CA -0.433 57.797 58.200 0.051 0.000 0.850 96 S CB 2.147 65.372 63.200 0.042 0.000 1.118 96 S HN -0.013 nan 8.310 nan 0.000 0.461 97 T N 2.437 117.029 114.554 0.063 0.000 2.933 97 T HA 0.681 5.025 4.350 -0.010 0.000 0.305 97 T C -1.450 173.296 174.700 0.077 0.000 1.092 97 T CA -0.355 61.779 62.100 0.057 0.000 1.008 97 T CB 1.880 70.811 68.868 0.105 0.000 1.102 97 T HN 0.581 nan 8.240 nan 0.000 0.469 98 T N 3.194 117.756 114.554 0.013 0.000 2.881 98 T HA 0.444 4.788 4.350 -0.010 0.000 0.290 98 T C -1.105 173.577 174.700 -0.030 0.000 1.000 98 T CA -0.672 61.461 62.100 0.054 0.000 0.978 98 T CB 0.728 69.618 68.868 0.036 0.000 0.997 98 T HN 0.516 nan 8.240 nan 0.000 0.443 99 H N 3.121 122.234 119.070 0.073 0.000 2.481 99 H HA 0.423 4.974 4.556 -0.009 0.000 0.333 99 H C -0.504 174.884 175.328 0.099 0.000 1.066 99 H CA -0.708 55.398 56.048 0.096 0.000 1.209 99 H CB 1.545 31.398 29.762 0.151 0.000 1.445 99 H HN 0.341 nan 8.280 nan 0.000 0.488 100 I N 4.026 124.687 120.570 0.151 0.000 2.355 100 I HA 0.077 4.241 4.170 -0.010 0.000 0.288 100 I C -0.084 176.104 176.117 0.117 0.000 0.999 100 I CA -0.676 60.699 61.300 0.124 0.000 1.163 100 I CB 1.001 39.029 38.000 0.047 0.000 1.316 100 I HN 0.497 nan 8.210 nan 0.000 0.454 101 H N 6.737 125.747 119.070 -0.101 0.000 3.015 101 H HA 0.275 4.825 4.556 -0.010 0.000 0.268 101 H C 0.863 176.154 175.328 -0.062 0.000 1.113 101 H CA -0.026 55.927 56.048 -0.158 0.000 1.479 101 H CB 0.964 30.650 29.762 -0.127 0.000 1.493 101 H HN 0.531 nan 8.280 nan 0.000 0.486 102 M N 1.370 120.972 119.600 0.003 0.000 2.134 102 M HA 0.002 4.476 4.480 -0.010 0.000 0.262 102 M C 0.233 176.565 176.300 0.053 0.000 1.076 102 M CA 1.434 56.745 55.300 0.018 0.000 1.143 102 M CB 0.212 32.803 32.600 -0.015 0.000 1.346 102 M HN 0.640 nan 8.290 nan 0.000 0.421 103 D N -2.433 118.016 120.400 0.081 0.000 2.825 103 D HA 0.129 4.763 4.640 -0.010 0.000 0.327 103 D C 0.254 176.656 176.300 0.171 0.000 1.277 103 D CA -0.587 53.477 54.000 0.106 0.000 0.950 103 D CB 0.410 41.256 40.800 0.076 0.000 1.438 103 D HN -0.234 nan 8.370 nan 0.000 0.526 104 E N -0.837 119.412 120.200 0.082 0.000 2.118 104 E HA -0.168 4.176 4.350 -0.010 0.000 0.195 104 E C 1.158 177.682 176.600 -0.128 0.000 0.992 104 E CA 1.384 57.755 56.400 -0.048 0.000 0.804 104 E CB -0.269 29.268 29.700 -0.271 0.000 0.741 104 E HN 0.467 nan 8.360 nan 0.000 0.458 105 H N -0.523 118.592 119.070 0.075 0.000 2.622 105 H HA 0.223 4.773 4.556 -0.010 0.000 0.269 105 H C 0.036 175.399 175.328 0.058 0.000 0.977 105 H CA 0.009 56.079 56.048 0.037 0.000 1.179 105 H CB 0.637 30.408 29.762 0.014 0.000 1.458 105 H HN 0.050 nan 8.280 nan 0.000 0.531 106 N N 0.750 119.552 118.700 0.169 0.000 2.354 106 N HA 0.187 4.922 4.740 -0.010 0.000 0.287 106 N C -1.125 174.311 175.510 -0.124 0.000 1.016 106 N CA -0.129 52.944 53.050 0.038 0.000 0.871 106 N CB 2.827 41.326 38.487 0.021 0.000 1.299 106 N HN 0.028 nan 8.380 nan 0.000 0.482 107 C N 3.299 122.373 119.300 -0.376 0.000 2.455 107 C HA 0.613 5.068 4.460 -0.010 0.000 0.320 107 C C -0.459 174.318 174.990 -0.355 0.000 1.226 107 C CA -0.681 57.955 59.018 -0.637 0.000 1.569 107 C CB 0.242 27.234 27.740 -1.247 0.000 2.200 107 C HN 0.761 nan 8.230 nan 0.000 0.491 108 L N 6.027 127.143 121.223 -0.178 0.000 2.305 108 L HA 0.670 5.004 4.340 -0.010 0.000 0.284 108 L C -0.350 176.502 176.870 -0.030 0.000 1.013 108 L CA 0.098 54.913 54.840 -0.042 0.000 0.819 108 L CB 1.053 43.098 42.059 -0.023 0.000 1.227 108 L HN 0.887 nan 8.230 nan 0.000 0.417 109 E N 2.361 122.558 120.200 -0.005 0.000 2.266 109 E HA 0.571 4.916 4.350 -0.010 0.000 0.268 109 E C -1.301 175.260 176.600 -0.066 0.000 0.879 109 E CA -0.852 55.463 56.400 -0.141 0.000 0.762 109 E CB 1.868 31.304 29.700 -0.440 0.000 1.199 109 E HN 0.484 nan 8.360 nan 0.000 0.422 110 T N 1.122 115.630 114.554 -0.076 0.000 2.794 110 T HA 0.623 4.967 4.350 -0.010 0.000 0.280 110 T C 0.051 174.724 174.700 -0.045 0.000 0.987 110 T CA -0.760 61.321 62.100 -0.032 0.000 0.993 110 T CB 0.321 69.185 68.868 -0.007 0.000 0.939 110 T HN 0.476 nan 8.240 nan 0.000 0.449 111 I N 3.333 123.886 120.570 -0.029 0.000 2.436 111 I HA 0.422 4.586 4.170 -0.010 0.000 0.289 111 I C -0.422 175.696 176.117 0.002 0.000 1.010 111 I CA -1.155 60.136 61.300 -0.014 0.000 1.098 111 I CB 1.827 39.816 38.000 -0.019 0.000 1.266 111 I HN 0.562 nan 8.210 nan 0.000 0.434 112 I N 7.048 127.630 120.570 0.019 0.000 2.304 112 I HA 0.373 4.537 4.170 -0.010 0.000 0.291 112 I C -0.258 175.887 176.117 0.047 0.000 1.018 112 I CA -0.214 61.104 61.300 0.030 0.000 1.260 112 I CB 0.841 38.861 38.000 0.034 0.000 1.390 112 I HN 0.344 nan 8.210 nan 0.000 0.475 113 L N 6.100 127.355 121.223 0.054 0.000 2.313 113 L HA 0.641 4.975 4.340 -0.010 0.000 0.268 113 L C -0.401 176.530 176.870 0.100 0.000 1.010 113 L CA -0.702 54.182 54.840 0.073 0.000 0.814 113 L CB 1.667 43.762 42.059 0.061 0.000 1.304 113 L HN 0.533 nan 8.230 nan 0.000 0.441 114 Q N 0.060 119.926 119.800 0.110 0.000 2.284 114 Q HA 0.659 4.993 4.340 -0.010 0.000 0.269 114 Q C -1.079 174.978 176.000 0.094 0.000 1.026 114 Q CA -0.367 55.508 55.803 0.120 0.000 0.831 114 Q CB 2.623 31.441 28.738 0.133 0.000 1.322 114 Q HN 0.851 nan 8.270 nan 0.000 0.419 115 G N 1.967 110.804 108.800 0.062 0.000 2.317 115 G HA2 0.139 4.093 3.960 -0.010 0.000 0.293 115 G HA3 0.139 4.093 3.960 -0.010 0.000 0.293 115 G C -1.588 173.287 174.900 -0.041 0.000 1.287 115 G CA -0.626 44.480 45.100 0.011 0.000 0.850 115 G HN 0.789 nan 8.290 nan 0.000 0.515 116 N N -1.006 117.656 118.700 -0.063 0.000 2.381 116 N HA 0.381 5.115 4.740 -0.010 0.000 0.254 116 N C 1.645 177.018 175.510 -0.229 0.000 1.264 116 N CA 0.549 53.496 53.050 -0.173 0.000 0.942 116 N CB 1.359 39.792 38.487 -0.089 0.000 1.190 116 N HN 0.784 nan 8.380 nan 0.000 0.495 117 S N -0.401 114.988 115.700 -0.518 0.000 2.383 117 S HA -0.195 4.269 4.470 -0.010 0.000 0.229 117 S C 1.420 175.899 174.600 -0.201 0.000 1.030 117 S CA 0.792 58.716 58.200 -0.460 0.000 1.002 117 S CB -0.937 61.838 63.200 -0.708 0.000 0.829 117 S HN 0.527 nan 8.310 nan 0.000 0.467 118 F N 2.408 122.355 119.950 -0.005 0.000 2.051 118 F HA 0.047 4.568 4.527 -0.009 0.000 0.296 118 F C 2.716 178.529 175.800 0.022 0.000 1.122 118 F CA 1.224 59.232 58.000 0.013 0.000 1.201 118 F CB -1.154 37.840 39.000 -0.011 0.000 0.978 118 F HN 0.218 nan 8.300 nan 0.000 0.472 119 E N 0.578 120.896 120.200 0.195 0.000 2.070 119 E HA -0.220 4.124 4.350 -0.010 0.000 0.197 119 E C 2.337 178.986 176.600 0.082 0.000 1.004 119 E CA 1.728 58.191 56.400 0.104 0.000 0.805 119 E CB -0.449 29.283 29.700 0.054 0.000 0.744 119 E HN 0.398 nan 8.360 nan 0.000 0.451 120 I N 0.851 121.479 120.570 0.097 0.000 2.226 120 I HA -0.314 3.850 4.170 -0.010 0.000 0.245 120 I C 2.527 178.700 176.117 0.093 0.000 1.100 120 I CA 1.337 62.705 61.300 0.112 0.000 1.374 120 I CB -0.220 37.914 38.000 0.224 0.000 1.057 120 I HN 0.141 nan 8.210 nan 0.000 0.413 121 Q N 0.132 120.003 119.800 0.119 0.000 2.224 121 Q HA -0.122 4.212 4.340 -0.010 0.000 0.203 121 Q C 2.335 178.373 176.000 0.064 0.000 0.970 121 Q CA 1.034 56.890 55.803 0.089 0.000 0.865 121 Q CB 0.105 28.913 28.738 0.118 0.000 0.922 121 Q HN 0.443 nan 8.270 nan 0.000 0.445 122 R N -0.181 120.364 120.500 0.076 0.000 2.093 122 R HA -0.080 4.254 4.340 -0.010 0.000 0.224 122 R C 2.244 178.559 176.300 0.024 0.000 1.101 122 R CA 0.693 56.823 56.100 0.051 0.000 0.979 122 R CB -0.406 29.928 30.300 0.058 0.000 0.877 122 R HN 0.183 nan 8.270 nan 0.000 0.441 123 L N 1.851 123.089 121.223 0.024 0.000 1.989 123 L HA -0.234 4.100 4.340 -0.010 0.000 0.211 123 L C 2.581 179.442 176.870 -0.014 0.000 1.071 123 L CA 1.876 56.718 54.840 0.004 0.000 0.749 123 L CB -0.648 41.415 42.059 0.007 0.000 0.890 123 L HN 0.175 nan 8.230 nan 0.000 0.431 124 Q N -0.938 118.852 119.800 -0.016 0.000 2.135 124 Q HA -0.261 4.073 4.340 -0.010 0.000 0.204 124 Q C 2.245 178.219 176.000 -0.044 0.000 0.981 124 Q CA 2.306 58.083 55.803 -0.043 0.000 0.856 124 Q CB -0.289 28.419 28.738 -0.051 0.000 0.902 124 Q HN 0.577 nan 8.270 nan 0.000 0.425 125 L N 0.684 121.894 121.223 -0.022 0.000 2.044 125 L HA -0.078 4.256 4.340 -0.010 0.000 0.205 125 L C 1.966 178.824 176.870 -0.020 0.000 1.075 125 L CA 1.797 56.625 54.840 -0.018 0.000 0.747 125 L CB -0.321 41.738 42.059 -0.001 0.000 0.903 125 L HN 0.160 nan 8.230 nan 0.000 0.435 126 E N -0.246 119.944 120.200 -0.017 0.000 2.110 126 E HA -0.195 4.149 4.350 -0.010 0.000 0.193 126 E C 2.225 178.807 176.600 -0.030 0.000 0.988 126 E CA 1.597 57.986 56.400 -0.019 0.000 0.804 126 E CB -0.122 29.569 29.700 -0.015 0.000 0.745 126 E HN 0.581 nan 8.360 nan 0.000 0.458 127 I N 0.301 120.846 120.570 -0.041 0.000 2.439 127 I HA -0.103 4.061 4.170 -0.010 0.000 0.251 127 I C 2.480 178.567 176.117 -0.050 0.000 1.139 127 I CA 0.899 62.166 61.300 -0.056 0.000 1.438 127 I CB -0.528 37.428 38.000 -0.072 0.000 1.085 127 I HN 0.131 nan 8.210 nan 0.000 0.427 128 G N 0.790 109.559 108.800 -0.051 0.000 2.422 128 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.218 128 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.218 128 G C 1.639 176.524 174.900 -0.023 0.000 1.140 128 G CA 0.759 45.829 45.100 -0.049 0.000 0.775 128 G HN 0.493 nan 8.290 nan 0.000 0.545 129 G N 0.036 108.824 108.800 -0.019 0.000 2.650 129 G HA2 0.195 4.149 3.960 -0.010 0.000 0.214 129 G HA3 0.195 4.149 3.960 -0.010 0.000 0.214 129 G C 0.714 175.613 174.900 -0.003 0.000 1.136 129 G CA -0.456 44.640 45.100 -0.008 0.000 0.789 129 G HN 0.373 nan 8.290 nan 0.000 0.536 130 L N 1.117 122.336 121.223 -0.006 0.000 2.490 130 L HA 0.157 4.491 4.340 -0.010 0.000 0.274 130 L C 0.963 177.843 176.870 0.018 0.000 1.201 130 L CA -0.599 54.241 54.840 -0.001 0.000 0.869 130 L CB 0.560 42.611 42.059 -0.014 0.000 1.123 130 L HN 0.070 nan 8.230 nan 0.000 0.484 131 R N 2.262 122.774 120.500 0.021 0.000 2.370 131 R HA 0.205 4.539 4.340 -0.010 0.000 0.309 131 R C 0.753 177.083 176.300 0.050 0.000 1.059 131 R CA 1.048 57.167 56.100 0.031 0.000 0.981 131 R CB 0.216 30.530 30.300 0.025 0.000 0.972 131 R HN 0.936 nan 8.270 nan 0.000 0.437 132 G N 2.624 111.464 108.800 0.066 0.000 2.238 132 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.217 132 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.217 132 G C -0.221 174.765 174.900 0.143 0.000 0.996 132 G CA -0.048 45.113 45.100 0.101 0.000 0.632 132 G HN 0.502 nan 8.290 nan 0.000 0.503 133 V N 3.350 123.334 119.914 0.117 0.000 2.387 133 V HA 0.249 4.363 4.120 -0.010 0.000 0.260 133 V C 1.466 177.636 176.094 0.127 0.000 1.054 133 V CA 0.609 62.991 62.300 0.138 0.000 0.967 133 V CB 1.063 32.926 31.823 0.067 0.000 1.036 133 V HN 0.438 nan 8.190 nan 0.000 0.481 134 K N 4.393 124.895 120.400 0.169 0.000 2.305 134 K HA 0.124 4.438 4.320 -0.010 0.000 0.199 134 K C 0.142 176.884 176.600 0.237 0.000 1.047 134 K CA 0.788 57.172 56.287 0.162 0.000 0.976 134 K CB 0.428 33.013 32.500 0.142 0.000 0.765 134 K HN 0.503 nan 8.250 nan 0.000 0.474 135 F N 0.140 120.118 119.950 0.046 0.000 2.639 135 F HA 0.438 4.961 4.527 -0.007 0.000 0.320 135 F C -2.178 173.640 175.800 0.031 0.000 1.128 135 F CA -0.826 57.193 58.000 0.031 0.000 1.037 135 F CB 1.712 40.728 39.000 0.026 0.000 1.288 135 F HN -0.123 nan 8.300 nan 0.000 0.463 136 A N 5.225 127.585 122.820 -0.766 0.000 2.547 136 A HA 0.633 4.947 4.320 -0.010 0.000 0.279 136 A C -1.888 175.297 177.584 -0.665 0.000 1.088 136 A CA -0.637 51.040 52.037 -0.600 0.000 0.796 136 A CB 1.119 19.969 19.000 -0.251 0.000 1.308 136 A HN 0.680 nan 8.150 nan 0.000 0.415 137 K N 2.035 122.000 120.400 -0.725 0.000 2.443 137 K HA 0.751 5.066 4.320 -0.010 0.000 0.252 137 K C -1.819 174.643 176.600 -0.230 0.000 0.933 137 K CA -0.424 55.598 56.287 -0.442 0.000 0.792 137 K CB 1.536 33.786 32.500 -0.416 0.000 1.185 137 K HN 0.673 nan 8.250 nan 0.000 0.425 138 L N 3.075 124.193 121.223 -0.175 0.000 2.322 138 L HA 0.615 4.949 4.340 -0.010 0.000 0.281 138 L C -1.092 175.675 176.870 -0.172 0.000 1.014 138 L CA 0.051 54.794 54.840 -0.162 0.000 0.815 138 L CB 2.122 44.080 42.059 -0.167 0.000 1.247 138 L HN 0.761 nan 8.230 nan 0.000 0.421 139 T N 3.969 118.417 114.554 -0.177 0.000 2.779 139 T HA 0.396 4.740 4.350 -0.010 0.000 0.280 139 T C -0.591 173.904 174.700 -0.341 0.000 0.987 139 T CA -0.680 61.301 62.100 -0.199 0.000 0.966 139 T CB 0.922 69.722 68.868 -0.113 0.000 0.933 139 T HN 0.439 nan 8.240 nan 0.000 0.442 140 K N 2.215 122.314 120.400 -0.501 0.000 2.262 140 K HA 0.608 4.922 4.320 -0.010 0.000 0.282 140 K C -0.301 175.953 176.600 -0.577 0.000 1.066 140 K CA -0.536 55.177 56.287 -0.958 0.000 0.901 140 K CB 1.164 32.783 32.500 -1.468 0.000 1.089 140 K HN 0.636 nan 8.250 nan 0.000 0.476 141 A N 2.493 125.093 122.820 -0.366 0.000 2.260 141 A HA 0.433 4.747 4.320 -0.010 0.000 0.314 141 A C -0.362 177.286 177.584 0.107 0.000 1.257 141 A CA -0.626 51.375 52.037 -0.061 0.000 0.871 141 A CB 0.477 19.481 19.000 0.008 0.000 1.166 141 A HN 0.669 nan 8.150 nan 0.000 0.522 142 S N 1.481 117.198 115.700 0.028 0.000 2.532 142 S HA 0.667 5.131 4.470 -0.010 0.000 0.301 142 S C 0.005 174.396 174.600 -0.349 0.000 1.083 142 S CA -0.667 57.490 58.200 -0.071 0.000 1.025 142 S CB 1.642 64.766 63.200 -0.125 0.000 1.056 142 S HN 0.835 nan 8.310 nan 0.000 0.494 143 S N 0.936 116.477 115.700 -0.264 0.000 2.523 143 S HA 0.598 5.063 4.470 -0.010 0.000 0.275 143 S C -1.071 173.330 174.600 -0.332 0.000 1.281 143 S CA -0.579 57.505 58.200 -0.193 0.000 1.050 143 S CB -0.513 62.647 63.200 -0.067 0.000 0.937 143 S HN 0.448 nan 8.310 nan 0.000 0.492 144 F N 1.904 121.877 119.950 0.038 0.000 2.470 144 F HA 0.630 5.152 4.527 -0.009 0.000 0.329 144 F C 0.933 176.747 175.800 0.023 0.000 1.072 144 F CA -0.346 57.673 58.000 0.031 0.000 0.989 144 F CB 1.006 40.024 39.000 0.030 0.000 1.193 144 F HN 0.684 nan 8.300 nan 0.000 0.481 145 E N 0.000 120.329 120.200 0.215 0.000 2.725 145 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 145 E CA 0.000 56.472 56.400 0.120 0.000 0.976 145 E CB 0.000 29.747 29.700 0.077 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440