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 3eti_1_C DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVMN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.297 176.300 -0.005 0.000 2.045 34 D CA 0.000 54.016 54.000 0.026 0.000 0.868 34 D CB 0.000 40.830 40.800 0.050 0.000 0.688 35 L N 2.264 123.454 121.223 -0.055 0.000 2.109 35 L HA 0.295 4.635 4.340 0.000 0.000 0.207 35 L C 0.150 176.944 176.870 -0.127 0.000 1.086 35 L CA 1.661 56.407 54.840 -0.156 0.000 0.760 35 L CB 0.110 41.936 42.059 -0.390 0.000 0.910 35 L HN 0.454 nan 8.230 nan 0.000 0.437 36 I N 1.287 121.817 120.570 -0.067 0.000 2.362 36 I HA 0.258 4.428 4.170 0.000 0.000 0.289 36 I C -0.781 175.459 176.117 0.206 0.000 0.994 36 I CA -0.464 60.868 61.300 0.053 0.000 1.158 36 I CB 1.295 39.322 38.000 0.045 0.000 1.315 36 I HN -0.018 nan 8.210 nan 0.000 0.451 37 L N 7.476 128.821 121.223 0.204 0.000 2.334 37 L HA 0.567 4.907 4.340 0.000 0.000 0.273 37 L C -2.221 174.683 176.870 0.058 0.000 1.013 37 L CA -1.887 53.048 54.840 0.158 0.000 0.816 37 L CB 2.060 44.157 42.059 0.063 0.000 1.278 37 L HN 0.339 nan 8.230 nan 0.000 0.431 38 P HA 0.070 nan 4.420 nan 0.000 0.274 38 P C 0.048 177.203 177.300 -0.241 0.000 1.231 38 P CA -0.235 62.411 63.100 -0.757 0.000 0.790 38 P CB 0.512 31.671 31.700 -0.901 0.000 0.951 39 F N -0.388 119.508 119.950 -0.089 0.000 2.743 39 F HA 0.389 4.916 4.527 0.000 0.000 0.297 39 F C 0.122 175.982 175.800 0.099 0.000 1.131 39 F CA -0.392 57.624 58.000 0.027 0.000 1.426 39 F CB -0.146 38.900 39.000 0.077 0.000 1.116 39 F HN 0.148 nan 8.300 nan 0.000 0.583 40 Y N 1.007 121.098 120.300 -0.348 0.000 2.565 40 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 40 Y C -1.562 174.198 175.900 -0.234 0.000 1.150 40 Y CA -1.870 56.083 58.100 -0.244 0.000 1.055 40 Y CB 1.445 39.752 38.460 -0.254 0.000 1.337 40 Y HN -0.188 nan 8.280 nan 0.000 0.457 41 K N 4.025 124.127 120.400 -0.497 0.000 2.502 41 K HA 0.748 5.068 4.320 0.000 0.000 0.254 41 K C -1.316 175.112 176.600 -0.286 0.000 0.947 41 K CA -0.896 55.242 56.287 -0.248 0.000 0.834 41 K CB 1.848 34.192 32.500 -0.260 0.000 1.112 41 K HN 0.607 nan 8.250 nan 0.000 0.427 42 A N 2.989 125.831 122.820 0.036 0.000 2.444 42 A HA 0.601 4.921 4.320 0.000 0.000 0.332 42 A C 0.915 178.527 177.584 0.046 0.000 1.430 42 A CA 0.397 52.452 52.037 0.029 0.000 0.975 42 A CB -0.258 18.793 19.000 0.085 0.000 1.147 42 A HN 0.949 nan 8.150 nan 0.000 0.524 43 G N 2.550 111.343 108.800 -0.013 0.000 2.596 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.304 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.304 43 G C 0.934 175.820 174.900 -0.023 0.000 1.189 43 G CA 0.643 45.739 45.100 -0.008 0.000 0.986 43 G HN 0.687 nan 8.290 nan 0.000 0.548 44 K N 0.386 120.779 120.400 -0.011 0.000 2.444 44 K HA 0.300 4.620 4.320 0.000 0.000 0.193 44 K C 0.626 177.197 176.600 -0.048 0.000 1.024 44 K CA 0.367 56.639 56.287 -0.026 0.000 1.077 44 K CB 0.887 33.377 32.500 -0.016 0.000 0.833 44 K HN 0.305 nan 8.250 nan 0.000 0.517 45 V N 2.349 122.232 119.914 -0.052 0.000 2.368 45 V HA 0.106 4.226 4.120 0.000 0.000 0.266 45 V C 0.145 176.115 176.094 -0.207 0.000 1.045 45 V CA -0.386 61.821 62.300 -0.156 0.000 0.899 45 V CB 1.146 32.879 31.823 -0.151 0.000 1.006 45 V HN 0.046 nan 8.190 nan 0.000 0.470 46 S N 5.249 120.795 115.700 -0.256 0.000 2.508 46 S HA 0.715 5.185 4.470 0.000 0.000 0.284 46 S C -0.635 173.674 174.600 -0.485 0.000 1.192 46 S CA -0.277 57.755 58.200 -0.280 0.000 1.070 46 S CB 0.721 63.830 63.200 -0.153 0.000 1.004 46 S HN 0.464 nan 8.310 nan 0.000 0.493 47 F N 2.257 121.884 119.950 -0.539 0.000 2.458 47 F HA 0.560 5.087 4.527 0.000 0.000 0.336 47 F C -0.349 174.854 175.800 -0.996 0.000 1.114 47 F CA -0.660 56.947 58.000 -0.654 0.000 0.987 47 F CB 1.065 39.539 39.000 -0.876 0.000 1.130 47 F HN 0.487 nan 8.300 nan 0.000 0.458 48 Y N 0.894 121.153 120.300 -0.069 0.000 2.576 48 Y HA 0.467 5.017 4.550 0.000 0.000 0.346 48 Y C -0.563 175.672 175.900 0.559 0.000 1.018 48 Y CA -1.042 57.184 58.100 0.211 0.000 1.050 48 Y CB 2.195 40.758 38.460 0.171 0.000 1.280 48 Y HN 0.436 nan 8.280 nan 0.000 0.474 49 Q N 1.320 121.554 119.800 0.723 0.000 2.340 49 Q HA 0.734 5.074 4.340 0.000 0.000 0.268 49 Q C -0.938 175.289 176.000 0.378 0.000 1.031 49 Q CA -0.611 55.505 55.803 0.521 0.000 0.804 49 Q CB 2.079 31.022 28.738 0.342 0.000 1.286 49 Q HN 0.981 nan 8.270 nan 0.000 0.448 50 G N 2.437 111.449 108.800 0.352 0.000 2.325 50 G HA2 0.126 4.086 3.960 0.000 0.000 0.297 50 G HA3 0.126 4.086 3.960 0.000 0.000 0.297 50 G C -1.729 173.295 174.900 0.206 0.000 1.448 50 G CA -0.888 44.347 45.100 0.225 0.000 0.838 50 G HN 0.572 nan 8.290 nan 0.000 0.579 51 D N -0.030 120.404 120.400 0.057 0.000 2.414 51 D HA 0.224 4.864 4.640 0.000 0.000 0.242 51 D C 1.627 177.881 176.300 -0.076 0.000 1.129 51 D CA -0.526 53.429 54.000 -0.074 0.000 0.885 51 D CB 1.768 42.519 40.800 -0.081 0.000 1.198 51 D HN 0.233 nan 8.370 nan 0.000 0.437 52 L N 3.046 124.196 121.223 -0.121 0.000 1.990 52 L HA -0.229 4.111 4.340 0.000 0.000 0.213 52 L C 1.779 178.449 176.870 -0.334 0.000 1.072 52 L CA 1.987 56.656 54.840 -0.285 0.000 0.755 52 L CB -0.674 41.263 42.059 -0.204 0.000 0.889 52 L HN 0.525 nan 8.230 nan 0.000 0.432 53 D N -1.327 118.939 120.400 -0.223 0.000 2.144 53 D HA -0.167 4.473 4.640 0.000 0.000 0.199 53 D C 2.014 178.254 176.300 -0.100 0.000 0.984 53 D CA 1.676 55.558 54.000 -0.197 0.000 0.834 53 D CB -0.964 39.912 40.800 0.127 0.000 0.955 53 D HN 0.295 nan 8.370 nan 0.000 0.465 54 V N 0.871 120.776 119.914 -0.015 0.000 2.343 54 V HA -0.203 3.917 4.120 0.000 0.000 0.247 54 V C 2.810 178.977 176.094 0.121 0.000 1.051 54 V CA 1.238 63.615 62.300 0.128 0.000 1.036 54 V CB -0.542 31.382 31.823 0.168 0.000 0.654 54 V HN 0.215 nan 8.190 nan 0.000 0.451 55 L N -0.817 120.373 121.223 -0.056 0.000 2.072 55 L HA -0.123 4.217 4.340 0.000 0.000 0.205 55 L C 2.359 179.105 176.870 -0.207 0.000 1.079 55 L CA 1.516 56.273 54.840 -0.139 0.000 0.752 55 L CB -0.503 41.395 42.059 -0.269 0.000 0.906 55 L HN 0.248 nan 8.230 nan 0.000 0.436 56 I N 0.190 120.568 120.570 -0.320 0.000 2.179 56 I HA -0.317 3.853 4.170 0.000 0.000 0.242 56 I C 2.337 178.331 176.117 -0.206 0.000 1.088 56 I CA 1.513 62.610 61.300 -0.339 0.000 1.357 56 I CB -0.428 37.173 38.000 -0.665 0.000 1.051 56 I HN 0.333 nan 8.210 nan 0.000 0.409 57 N N 0.897 119.476 118.700 -0.201 0.000 2.061 57 N HA -0.219 4.521 4.740 0.000 0.000 0.193 57 N C 1.631 176.884 175.510 -0.428 0.000 1.030 57 N CA 2.044 54.903 53.050 -0.319 0.000 0.856 57 N CB -0.151 38.026 38.487 -0.517 0.000 1.023 57 N HN 0.206 nan 8.380 nan 0.000 0.424 58 F N -0.445 119.465 119.950 -0.067 0.000 2.446 58 F HA 0.291 4.818 4.527 0.000 0.000 0.292 58 F C 1.709 177.453 175.800 -0.093 0.000 1.096 58 F CA 0.196 58.158 58.000 -0.063 0.000 1.438 58 F CB -0.057 38.913 39.000 -0.050 0.000 1.107 58 F HN -0.011 nan 8.300 nan 0.000 0.546 59 L N -0.308 120.907 121.223 -0.012 0.000 2.418 59 L HA 0.025 4.365 4.340 0.000 0.000 0.218 59 L C 0.164 176.992 176.870 -0.070 0.000 1.125 59 L CA 0.473 55.254 54.840 -0.098 0.000 0.835 59 L CB -0.741 41.161 42.059 -0.262 0.000 0.953 59 L HN 0.147 nan 8.230 nan 0.000 0.454 60 E N -0.637 119.521 120.200 -0.069 0.000 2.320 60 E HA -0.164 4.186 4.350 0.000 0.000 0.234 60 E C -2.098 174.483 176.600 -0.032 0.000 1.183 60 E CA -0.287 56.088 56.400 -0.043 0.000 0.713 60 E CB -1.384 28.304 29.700 -0.019 0.000 1.226 60 E HN 0.389 nan 8.360 nan 0.000 0.382 61 P HA 0.000 nan 4.420 nan 0.000 0.272 61 P C 0.116 177.415 177.300 -0.002 0.000 1.223 61 P CA 0.018 63.096 63.100 -0.037 0.000 0.784 61 P CB 0.789 32.449 31.700 -0.067 0.000 0.923 62 D N 0.020 120.425 120.400 0.008 0.000 2.183 62 D HA 0.033 4.673 4.640 0.000 0.000 0.205 62 D C 0.300 176.599 176.300 -0.002 0.000 0.962 62 D CA 1.158 55.166 54.000 0.014 0.000 0.849 62 D CB 0.337 41.139 40.800 0.003 0.000 0.978 62 D HN 0.108 nan 8.370 nan 0.000 0.488 63 V N 1.923 121.832 119.914 -0.009 0.000 2.531 63 V HA 0.260 4.380 4.120 0.000 0.000 0.301 63 V C -0.752 175.333 176.094 -0.015 0.000 1.034 63 V CA -0.875 61.418 62.300 -0.011 0.000 0.865 63 V CB 2.593 34.411 31.823 -0.009 0.000 0.995 63 V HN -0.066 nan 8.190 nan 0.000 0.424 64 L N 6.447 127.657 121.223 -0.022 0.000 2.287 64 L HA 0.641 4.981 4.340 0.000 0.000 0.287 64 L C -0.282 176.582 176.870 -0.010 0.000 1.022 64 L CA -0.085 54.744 54.840 -0.019 0.000 0.814 64 L CB 1.763 43.787 42.059 -0.059 0.000 1.217 64 L HN 0.450 nan 8.230 nan 0.000 0.420 65 V N 4.956 124.888 119.914 0.030 0.000 2.461 65 V HA 0.333 4.453 4.120 0.000 0.000 0.275 65 V C 0.175 176.271 176.094 0.004 0.000 1.047 65 V CA -0.608 61.690 62.300 -0.003 0.000 0.955 65 V CB 1.194 33.018 31.823 0.000 0.000 0.988 65 V HN 0.841 nan 8.190 nan 0.000 0.471 66 N N 3.661 122.327 118.700 -0.057 0.000 2.438 66 N HA 0.441 5.181 4.740 0.000 0.000 0.282 66 N C -0.034 175.437 175.510 -0.065 0.000 1.037 66 N CA -0.376 52.641 53.050 -0.055 0.000 0.942 66 N CB 1.675 40.094 38.487 -0.113 0.000 1.136 66 N HN 0.802 nan 8.380 nan 0.000 0.481 67 A N 2.796 125.579 122.820 -0.063 0.000 2.906 67 A HA 0.559 4.879 4.320 0.000 0.000 0.289 67 A C 0.310 177.840 177.584 -0.089 0.000 1.675 67 A CA -0.429 51.538 52.037 -0.118 0.000 1.372 67 A CB -1.181 17.711 19.000 -0.180 0.000 1.091 67 A HN 0.765 nan 8.150 nan 0.000 0.579 68 A N 2.925 125.724 122.820 -0.036 0.000 2.279 68 A HA 0.577 4.897 4.320 0.000 0.000 0.303 68 A C 0.280 177.914 177.584 0.082 0.000 1.108 68 A CA -0.709 51.346 52.037 0.031 0.000 0.830 68 A CB 0.272 19.288 19.000 0.025 0.000 1.106 68 A HN 0.829 nan 8.150 nan 0.000 0.493 69 N N 0.005 118.763 118.700 0.096 0.000 2.493 69 N HA 0.405 5.145 4.740 0.000 0.000 0.275 69 N C 1.404 176.961 175.510 0.079 0.000 1.186 69 N CA 0.152 53.306 53.050 0.173 0.000 0.978 69 N CB 0.888 39.447 38.487 0.119 0.000 1.184 69 N HN 0.680 nan 8.380 nan 0.000 0.487 70 G N 0.064 108.906 108.800 0.071 0.000 2.450 70 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 70 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 70 G C 0.711 175.634 174.900 0.038 0.000 1.130 70 G CA 0.833 45.956 45.100 0.039 0.000 0.760 70 G HN 0.554 nan 8.290 nan 0.000 0.557 71 D N 0.141 120.555 120.400 0.023 0.000 2.363 71 D HA 0.064 4.704 4.640 0.000 0.000 0.220 71 D C 1.668 177.952 176.300 -0.025 0.000 0.994 71 D CA 0.009 54.016 54.000 0.013 0.000 0.890 71 D CB -0.050 40.753 40.800 0.005 0.000 0.906 71 D HN 0.300 nan 8.370 nan 0.000 0.530 72 L N -0.375 120.801 121.223 -0.078 0.000 4.001 72 L HA -0.294 4.046 4.340 0.000 0.000 0.413 72 L C 0.042 176.582 176.870 -0.550 0.000 1.185 72 L CA 0.397 55.081 54.840 -0.259 0.000 0.963 72 L CB -1.286 40.737 42.059 -0.061 0.000 1.976 72 L HN 0.062 nan 8.230 nan 0.000 0.939 73 R N 0.578 120.887 120.500 -0.318 0.000 2.216 73 R HA 0.223 4.563 4.340 0.000 0.000 0.332 73 R C 0.298 176.446 176.300 -0.253 0.000 1.056 73 R CA -0.565 55.378 56.100 -0.261 0.000 0.901 73 R CB 0.419 30.669 30.300 -0.084 0.000 1.039 73 R HN 0.114 nan 8.270 nan 0.000 0.456 74 H N 3.300 122.394 119.070 0.040 0.000 2.855 74 H HA 0.086 4.642 4.556 0.000 0.000 0.238 74 H C 0.334 175.680 175.328 0.029 0.000 1.847 74 H CA -0.158 55.908 56.048 0.029 0.000 1.368 74 H CB -0.260 29.523 29.762 0.036 0.000 1.758 74 H HN 0.296 nan 8.280 nan 0.000 0.546 75 V N -0.881 119.088 119.914 0.092 0.000 2.850 75 V HA 0.960 5.080 4.120 0.000 0.000 0.315 75 V C 0.677 176.801 176.094 0.051 0.000 1.064 75 V CA -0.046 62.294 62.300 0.066 0.000 0.979 75 V CB 1.681 33.530 31.823 0.042 0.000 1.039 75 V HN 0.781 nan 8.190 nan 0.000 0.452 76 G N 1.849 110.679 108.800 0.050 0.000 2.603 76 G HA2 0.247 4.207 3.960 0.000 0.000 0.686 76 G HA3 0.247 4.207 3.960 0.000 0.000 0.686 76 G C 0.482 175.433 174.900 0.086 0.000 1.286 76 G CA -0.154 44.972 45.100 0.043 0.000 0.871 76 G HN 1.820 nan 8.290 nan 0.000 0.568 77 G N -1.268 107.609 108.800 0.129 0.000 2.534 77 G HA2 0.246 4.206 3.960 0.000 0.000 0.217 77 G HA3 0.246 4.206 3.960 0.000 0.000 0.217 77 G C 1.603 176.716 174.900 0.355 0.000 1.128 77 G CA 2.315 47.564 45.100 0.249 0.000 0.784 77 G HN 1.205 nan 8.290 nan 0.000 0.542 78 V N 0.803 120.857 119.914 0.233 0.000 2.403 78 V HA 0.140 4.260 4.120 0.000 0.000 0.239 78 V C 3.150 179.325 176.094 0.136 0.000 1.041 78 V CA 1.486 63.925 62.300 0.232 0.000 1.051 78 V CB -0.569 31.331 31.823 0.128 0.000 0.704 78 V HN 0.361 nan 8.190 nan 0.000 0.472 79 A N 1.419 124.293 122.820 0.090 0.000 1.908 79 A HA -0.263 4.057 4.320 0.000 0.000 0.218 79 A C 2.338 179.974 177.584 0.086 0.000 1.181 79 A CA 2.327 54.413 52.037 0.082 0.000 0.627 79 A CB -0.614 18.484 19.000 0.164 0.000 0.818 79 A HN 0.641 nan 8.150 nan 0.000 0.445 80 R N -0.386 120.175 120.500 0.102 0.000 2.115 80 R HA 0.074 4.414 4.340 0.000 0.000 0.230 80 R C 2.082 178.427 176.300 0.076 0.000 1.111 80 R CA 1.520 57.675 56.100 0.092 0.000 0.976 80 R CB -0.516 29.832 30.300 0.080 0.000 0.870 80 R HN 0.314 nan 8.270 nan 0.000 0.445 81 A N 1.635 124.503 122.820 0.079 0.000 1.897 81 A HA 0.013 4.333 4.320 0.000 0.000 0.215 81 A C 2.226 179.852 177.584 0.069 0.000 1.181 81 A CA 1.110 53.188 52.037 0.068 0.000 0.620 81 A CB -0.381 18.657 19.000 0.063 0.000 0.821 81 A HN 0.332 nan 8.150 nan 0.000 0.443 82 I N -0.291 120.303 120.570 0.040 0.000 2.179 82 I HA -0.242 3.928 4.170 0.000 0.000 0.242 82 I C 2.290 178.442 176.117 0.058 0.000 1.088 82 I CA 1.745 63.057 61.300 0.020 0.000 1.357 82 I CB -0.445 37.529 38.000 -0.042 0.000 1.051 82 I HN 0.283 nan 8.210 nan 0.000 0.409 83 D N 0.856 121.265 120.400 0.015 0.000 2.092 83 D HA -0.151 4.489 4.640 0.000 0.000 0.193 83 D C 2.208 178.547 176.300 0.067 0.000 0.994 83 D CA 1.320 55.334 54.000 0.024 0.000 0.828 83 D CB -0.037 40.789 40.800 0.044 0.000 0.963 83 D HN 0.070 nan 8.370 nan 0.000 0.450 84 V N 0.359 120.321 119.914 0.080 0.000 2.407 84 V HA -0.206 3.914 4.120 0.000 0.000 0.248 84 V C 2.280 178.431 176.094 0.095 0.000 1.055 84 V CA 1.498 63.843 62.300 0.073 0.000 1.049 84 V CB -0.710 31.154 31.823 0.067 0.000 0.662 84 V HN 0.196 nan 8.190 nan 0.000 0.455 85 F N 2.065 122.000 119.950 -0.025 0.000 2.202 85 F HA -0.205 4.322 4.527 0.000 0.000 0.301 85 F C 2.382 178.165 175.800 -0.029 0.000 1.082 85 F CA 1.848 59.828 58.000 -0.034 0.000 1.313 85 F CB -0.247 38.726 39.000 -0.046 0.000 1.024 85 F HN 0.303 nan 8.300 nan 0.000 0.495 86 T N -2.437 112.190 114.554 0.121 0.000 3.188 86 T HA 0.304 4.654 4.350 0.000 0.000 0.250 86 T C 1.395 176.088 174.700 -0.013 0.000 1.077 86 T CA 0.310 62.431 62.100 0.034 0.000 0.967 86 T CB -0.617 68.299 68.868 0.081 0.000 1.006 86 T HN 0.607 nan 8.240 nan 0.000 0.552 87 G N 0.716 109.499 108.800 -0.029 0.000 2.249 87 G HA2 0.071 4.031 3.960 0.000 0.000 0.273 87 G HA3 0.071 4.031 3.960 0.000 0.000 0.273 87 G C 1.095 175.999 174.900 0.006 0.000 1.036 87 G CA 0.339 45.424 45.100 -0.025 0.000 0.824 87 G HN 1.798 nan 8.290 nan 0.000 0.504 88 G N -1.070 107.747 108.800 0.027 0.000 2.179 88 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 88 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 88 G C 1.203 176.134 174.900 0.052 0.000 0.977 88 G CA 1.349 46.475 45.100 0.044 0.000 0.641 88 G HN 0.923 nan 8.290 nan 0.000 0.533 89 K N -0.526 119.899 120.400 0.041 0.000 2.147 89 K HA 0.094 4.414 4.320 0.000 0.000 0.205 89 K C 2.460 179.107 176.600 0.078 0.000 1.049 89 K CA 1.364 57.680 56.287 0.048 0.000 0.936 89 K CB -0.147 32.375 32.500 0.036 0.000 0.722 89 K HN 0.420 nan 8.250 nan 0.000 0.446 90 L N 1.204 122.471 121.223 0.072 0.000 2.017 90 L HA -0.169 4.171 4.340 0.000 0.000 0.208 90 L C 1.982 178.959 176.870 0.180 0.000 1.073 90 L CA 1.977 56.866 54.840 0.082 0.000 0.745 90 L CB -0.857 41.140 42.059 -0.103 0.000 0.894 90 L HN 0.031 nan 8.230 nan 0.000 0.432 91 T N -0.110 114.557 114.554 0.188 0.000 2.746 91 T HA -0.127 4.223 4.350 0.000 0.000 0.267 91 T C 1.878 176.685 174.700 0.178 0.000 1.039 91 T CA 1.267 63.529 62.100 0.269 0.000 1.142 91 T CB -0.124 68.877 68.868 0.221 0.000 0.866 91 T HN 0.278 nan 8.240 nan 0.000 0.444 92 K N 1.227 121.697 120.400 0.116 0.000 2.032 92 K HA -0.031 4.289 4.320 0.000 0.000 0.209 92 K C 2.412 179.048 176.600 0.060 0.000 1.048 92 K CA 1.090 57.421 56.287 0.074 0.000 0.927 92 K CB -0.293 32.234 32.500 0.044 0.000 0.712 92 K HN 0.239 nan 8.250 nan 0.000 0.441 93 R N 0.705 121.237 120.500 0.053 0.000 2.096 93 R HA -0.011 4.329 4.340 0.000 0.000 0.235 93 R C 2.432 178.706 176.300 -0.044 0.000 1.127 93 R CA 0.981 57.037 56.100 -0.073 0.000 0.968 93 R CB -0.504 29.723 30.300 -0.121 0.000 0.861 93 R HN 0.168 nan 8.270 nan 0.000 0.440 94 S N 1.052 116.903 115.700 0.250 0.000 2.368 94 S HA -0.080 4.390 4.470 0.000 0.000 0.224 94 S C 1.796 176.553 174.600 0.261 0.000 1.029 94 S CA 1.191 59.639 58.200 0.413 0.000 0.988 94 S CB 0.005 63.505 63.200 0.500 0.000 0.838 94 S HN 0.331 nan 8.310 nan 0.000 0.462 95 K N 1.170 121.669 120.400 0.165 0.000 2.057 95 K HA -0.076 4.244 4.320 0.000 0.000 0.206 95 K C 2.179 178.826 176.600 0.078 0.000 1.050 95 K CA 1.210 57.563 56.287 0.110 0.000 0.935 95 K CB -0.125 32.421 32.500 0.077 0.000 0.715 95 K HN 0.403 nan 8.250 nan 0.000 0.439 96 E N 0.104 120.333 120.200 0.048 0.000 2.038 96 E HA -0.249 4.101 4.350 0.000 0.000 0.195 96 E C 1.895 178.501 176.600 0.010 0.000 1.000 96 E CA 1.453 57.855 56.400 0.004 0.000 0.803 96 E CB -0.268 29.410 29.700 -0.037 0.000 0.750 96 E HN 0.306 nan 8.360 nan 0.000 0.448 97 Y N 1.434 121.670 120.300 -0.107 0.000 2.102 97 Y HA -0.251 4.299 4.550 0.000 0.000 0.280 97 Y C 1.888 177.794 175.900 0.011 0.000 1.178 97 Y CA 1.618 59.674 58.100 -0.074 0.000 1.146 97 Y CB -0.196 38.242 38.460 -0.038 0.000 0.968 97 Y HN -0.032 nan 8.280 nan 0.000 0.504 98 L N 0.073 121.346 121.223 0.084 0.000 2.465 98 L HA -0.119 4.221 4.340 0.000 0.000 0.224 98 L C 2.070 178.895 176.870 -0.074 0.000 1.145 98 L CA 0.836 55.672 54.840 -0.006 0.000 0.834 98 L CB -0.378 41.754 42.059 0.122 0.000 0.944 98 L HN 0.172 nan 8.230 nan 0.000 0.451 99 K N -0.140 120.219 120.400 -0.068 0.000 2.283 99 K HA -0.059 4.261 4.320 0.000 0.000 0.202 99 K C 1.494 178.035 176.600 -0.098 0.000 1.048 99 K CA 1.410 57.658 56.287 -0.065 0.000 0.948 99 K CB 0.078 32.552 32.500 -0.042 0.000 0.742 99 K HN 0.333 nan 8.250 nan 0.000 0.458 100 S N -1.342 114.258 115.700 -0.166 0.000 3.053 100 S HA 0.234 4.704 4.470 0.000 0.000 0.255 100 S C -0.319 174.139 174.600 -0.235 0.000 0.976 100 S CA -0.813 57.291 58.200 -0.160 0.000 1.159 100 S CB 0.682 63.808 63.200 -0.123 0.000 1.110 100 S HN -0.057 nan 8.310 nan 0.000 0.633 101 S N 1.072 116.555 115.700 -0.363 0.000 2.556 101 S HA 0.490 4.960 4.470 0.000 0.000 0.271 101 S C -1.156 173.227 174.600 -0.361 0.000 1.135 101 S CA -0.954 56.934 58.200 -0.521 0.000 0.858 101 S CB 1.820 64.240 63.200 -1.299 0.000 1.114 101 S HN 0.418 nan 8.310 nan 0.000 0.468 102 K N 1.667 121.973 120.400 -0.156 0.000 2.412 102 K HA 0.446 4.766 4.320 0.000 0.000 0.281 102 K C 0.415 177.099 176.600 0.141 0.000 1.027 102 K CA -0.285 56.007 56.287 0.009 0.000 0.989 102 K CB 0.315 32.847 32.500 0.055 0.000 0.935 102 K HN 0.771 nan 8.250 nan 0.000 0.475 103 A N 4.854 127.744 122.820 0.116 0.000 2.586 103 A HA 0.050 4.370 4.320 0.000 0.000 0.231 103 A C 0.125 177.800 177.584 0.152 0.000 1.055 103 A CA 0.179 52.312 52.037 0.159 0.000 0.756 103 A CB -0.128 18.924 19.000 0.087 0.000 0.988 103 A HN 0.784 nan 8.150 nan 0.000 0.509 104 I N 1.907 122.561 120.570 0.140 0.000 2.301 104 I HA 0.371 4.541 4.170 0.000 0.000 0.292 104 I C 0.855 176.997 176.117 0.041 0.000 1.046 104 I CA -0.036 61.315 61.300 0.084 0.000 1.282 104 I CB 0.902 38.923 38.000 0.035 0.000 1.409 104 I HN 0.690 nan 8.210 nan 0.000 0.484 105 A N 8.584 131.421 122.820 0.028 0.000 2.340 105 A HA 0.554 4.874 4.320 0.000 0.000 0.268 105 A C -2.361 175.214 177.584 -0.014 0.000 1.100 105 A CA -1.512 50.526 52.037 0.002 0.000 0.803 105 A CB -0.141 18.860 19.000 0.001 0.000 1.043 105 A HN 0.427 nan 8.150 nan 0.000 0.488 106 P HA 0.154 nan 4.420 nan 0.000 0.261 106 P C 1.009 178.283 177.300 -0.042 0.000 1.165 106 P CA 2.259 65.327 63.100 -0.052 0.000 0.759 106 P CB 0.430 32.075 31.700 -0.092 0.000 0.772 107 G N 1.561 110.334 108.800 -0.045 0.000 2.179 107 G HA2 -0.171 3.790 3.960 0.000 0.000 0.220 107 G HA3 -0.171 3.790 3.960 0.000 0.000 0.220 107 G C 0.091 174.967 174.900 -0.039 0.000 0.990 107 G CA -0.473 44.601 45.100 -0.043 0.000 0.646 107 G HN 0.579 nan 8.290 nan 0.000 0.517 108 N N 0.166 118.844 118.700 -0.036 0.000 2.312 108 N HA 0.761 5.501 4.740 0.000 0.000 0.296 108 N C -0.511 174.972 175.510 -0.046 0.000 1.193 108 N CA 0.304 53.337 53.050 -0.028 0.000 0.773 108 N CB 2.186 40.671 38.487 -0.004 0.000 1.435 108 N HN 0.816 nan 8.380 nan 0.000 0.484 109 A N 0.637 123.428 122.820 -0.047 0.000 2.449 109 A HA 0.696 5.016 4.320 0.000 0.000 0.302 109 A C -1.157 176.384 177.584 -0.072 0.000 1.048 109 A CA -0.531 51.459 52.037 -0.078 0.000 0.708 109 A CB 1.328 20.277 19.000 -0.085 0.000 1.274 109 A HN 0.310 nan 8.150 nan 0.000 0.410 110 V N 2.334 122.166 119.914 -0.137 0.000 2.531 110 V HA 0.417 4.537 4.120 0.000 0.000 0.301 110 V C -0.712 175.267 176.094 -0.192 0.000 1.034 110 V CA -0.509 61.721 62.300 -0.118 0.000 0.865 110 V CB 1.499 33.234 31.823 -0.147 0.000 0.995 110 V HN 0.857 nan 8.190 nan 0.000 0.424 111 L N 5.733 126.930 121.223 -0.043 0.000 2.290 111 L HA 0.549 4.889 4.340 0.000 0.000 0.284 111 L C -0.908 176.089 176.870 0.212 0.000 1.078 111 L CA 0.387 55.222 54.840 -0.008 0.000 0.815 111 L CB 0.331 42.405 42.059 0.024 0.000 1.162 111 L HN 0.411 nan 8.230 nan 0.000 0.435 112 F N 3.876 123.795 119.950 -0.052 0.000 2.371 112 F HA 0.380 4.907 4.527 0.000 0.000 0.363 112 F C 0.652 176.440 175.800 -0.019 0.000 1.122 112 F CA -1.051 56.931 58.000 -0.031 0.000 1.129 112 F CB 0.274 39.252 39.000 -0.037 0.000 1.173 112 F HN 0.518 nan 8.300 nan 0.000 0.489 113 E N 3.448 123.746 120.200 0.164 0.000 2.338 113 E HA 0.081 4.431 4.350 0.000 0.000 0.272 113 E C 0.029 176.663 176.600 0.057 0.000 1.029 113 E CA -0.363 56.082 56.400 0.075 0.000 0.872 113 E CB 0.395 30.117 29.700 0.037 0.000 1.015 113 E HN 0.419 nan 8.360 nan 0.000 0.417 114 N N 1.670 120.391 118.700 0.034 0.000 2.688 114 N HA -0.183 4.558 4.740 0.000 0.000 0.258 114 N C 0.730 176.273 175.510 0.055 0.000 1.016 114 N CA 0.246 53.316 53.050 0.033 0.000 0.747 114 N CB -1.070 37.425 38.487 0.013 0.000 0.895 114 N HN 0.281 nan 8.380 nan 0.000 0.543 115 V N -0.582 119.381 119.914 0.081 0.000 2.282 115 V HA -0.173 3.947 4.120 0.000 0.000 0.249 115 V C 1.581 177.713 176.094 0.064 0.000 1.057 115 V CA 1.721 64.073 62.300 0.088 0.000 1.032 115 V CB -0.054 31.839 31.823 0.117 0.000 0.645 115 V HN 0.385 nan 8.190 nan 0.000 0.447 116 L N -0.532 120.734 121.223 0.071 0.000 2.322 116 L HA 0.474 4.814 4.340 0.000 0.000 0.269 116 L C 0.055 176.969 176.870 0.073 0.000 1.012 116 L CA -0.985 53.890 54.840 0.059 0.000 0.815 116 L CB 1.247 43.345 42.059 0.064 0.000 1.295 116 L HN -0.020 nan 8.230 nan 0.000 0.438 117 E N 0.844 121.088 120.200 0.073 0.000 2.868 117 E HA -0.156 4.194 4.350 0.000 0.000 0.246 117 E C -0.288 176.441 176.600 0.216 0.000 0.962 117 E CA 0.851 57.329 56.400 0.130 0.000 0.955 117 E CB -0.325 29.434 29.700 0.099 0.000 0.903 117 E HN 0.516 nan 8.360 nan 0.000 0.524 118 H N 0.783 119.864 119.070 0.018 0.000 2.899 118 H HA -0.219 4.337 4.556 0.000 0.000 0.282 118 H C -0.984 174.359 175.328 0.026 0.000 1.198 118 H CA 1.007 57.066 56.048 0.018 0.000 1.140 118 H CB -1.428 28.340 29.762 0.011 0.000 1.317 118 H HN 0.284 nan 8.280 nan 0.000 0.375 119 L N 0.672 121.950 121.223 0.092 0.000 2.518 119 L HA 0.503 4.843 4.340 0.000 0.000 0.262 119 L C -0.475 176.426 176.870 0.051 0.000 0.982 119 L CA -0.165 54.718 54.840 0.072 0.000 0.873 119 L CB 1.512 43.640 42.059 0.114 0.000 1.198 119 L HN 0.098 nan 8.230 nan 0.000 0.427 120 S N 2.728 118.443 115.700 0.025 0.000 2.586 120 S HA 0.737 5.207 4.470 0.000 0.000 0.274 120 S C -0.434 174.173 174.600 0.012 0.000 1.281 120 S CA -0.551 57.667 58.200 0.029 0.000 1.035 120 S CB 1.735 64.942 63.200 0.012 0.000 0.962 120 S HN 0.371 nan 8.310 nan 0.000 0.512 121 V N 3.614 123.533 119.914 0.009 0.000 2.409 121 V HA 0.404 4.524 4.120 0.000 0.000 0.291 121 V C -0.382 175.620 176.094 -0.153 0.000 1.020 121 V CA -0.641 61.618 62.300 -0.068 0.000 0.848 121 V CB 1.355 33.126 31.823 -0.087 0.000 0.990 121 V HN 0.844 nan 8.190 nan 0.000 0.430 122 M N 5.695 125.212 119.600 -0.140 0.000 2.055 122 M HA 0.437 4.917 4.480 0.000 0.000 0.347 122 M C -0.250 175.925 176.300 -0.208 0.000 1.123 122 M CA -0.128 55.077 55.300 -0.158 0.000 1.035 122 M CB 0.314 32.864 32.600 -0.083 0.000 1.484 122 M HN 0.517 nan 8.290 nan 0.000 0.428 123 N N 4.612 123.113 118.700 -0.331 0.000 2.415 123 N HA 0.371 5.111 4.740 0.000 0.000 0.250 123 N C -1.073 174.323 175.510 -0.191 0.000 1.127 123 N CA 0.004 52.871 53.050 -0.305 0.000 0.945 123 N CB 0.795 38.985 38.487 -0.495 0.000 1.196 123 N HN 0.753 nan 8.380 nan 0.000 0.499 124 A N 2.561 125.301 122.820 -0.133 0.000 2.260 124 A HA 0.439 4.759 4.320 0.000 0.000 0.314 124 A C 0.039 177.583 177.584 -0.066 0.000 1.257 124 A CA -0.616 51.354 52.037 -0.112 0.000 0.871 124 A CB 0.738 19.654 19.000 -0.139 0.000 1.166 124 A HN 0.351 nan 8.150 nan 0.000 0.522 125 V N 3.562 123.453 119.914 -0.038 0.000 2.311 125 V HA 0.530 4.650 4.120 0.000 0.000 0.275 125 V C 1.026 177.141 176.094 0.035 0.000 1.022 125 V CA -0.066 62.258 62.300 0.039 0.000 0.830 125 V CB 0.936 32.779 31.823 0.033 0.000 1.012 125 V HN 1.062 nan 8.190 nan 0.000 0.452 126 G N 6.234 115.109 108.800 0.125 0.000 2.528 126 G HA2 0.611 4.571 3.960 0.000 0.000 0.289 126 G HA3 0.611 4.571 3.960 0.000 0.000 0.289 126 G C -2.543 172.362 174.900 0.009 0.000 1.192 126 G CA -1.242 43.901 45.100 0.071 0.000 0.921 126 G HN 0.528 nan 8.290 nan 0.000 0.512 127 P HA 0.276 nan 4.420 nan 0.000 0.274 127 P C -0.543 176.632 177.300 -0.208 0.000 1.246 127 P CA -0.463 62.552 63.100 -0.141 0.000 0.795 127 P CB 1.178 32.832 31.700 -0.077 0.000 1.006 128 R N 0.535 120.860 120.500 -0.291 0.000 2.540 128 R HA 0.313 4.653 4.340 0.000 0.000 0.287 128 R C 0.415 176.658 176.300 -0.096 0.000 0.980 128 R CA -0.718 55.232 56.100 -0.249 0.000 0.966 128 R CB 0.078 30.173 30.300 -0.342 0.000 1.106 128 R HN 0.425 nan 8.270 nan 0.000 0.480 129 N N 0.504 119.184 118.700 -0.032 0.000 2.411 129 N HA 0.123 4.863 4.740 0.000 0.000 0.261 129 N C 0.764 176.256 175.510 -0.030 0.000 1.248 129 N CA 1.956 54.998 53.050 -0.015 0.000 0.885 129 N CB 0.633 39.126 38.487 0.009 0.000 1.062 129 N HN 0.704 nan 8.380 nan 0.000 0.471 130 G N 2.129 110.912 108.800 -0.028 0.000 2.254 130 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 130 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 130 G C -0.178 174.698 174.900 -0.040 0.000 1.003 130 G CA 0.006 45.088 45.100 -0.030 0.000 0.622 130 G HN 0.632 nan 8.290 nan 0.000 0.507 131 D N 1.292 121.659 120.400 -0.055 0.000 2.361 131 D HA 0.495 5.135 4.640 0.000 0.000 0.239 131 D C 1.181 177.457 176.300 -0.040 0.000 1.200 131 D CA 0.755 54.720 54.000 -0.058 0.000 0.915 131 D CB 1.081 41.832 40.800 -0.082 0.000 1.170 131 D HN 0.618 nan 8.370 nan 0.000 0.444 132 S N 0.063 115.741 115.700 -0.035 0.000 2.601 132 S HA 0.311 4.782 4.470 0.000 0.000 0.271 132 S C 0.214 174.800 174.600 -0.024 0.000 1.305 132 S CA -0.845 57.340 58.200 -0.025 0.000 1.022 132 S CB 0.906 64.093 63.200 -0.022 0.000 0.940 132 S HN 0.508 nan 8.310 nan 0.000 0.525 133 R N 0.414 120.905 120.500 -0.016 0.000 3.422 133 R HA -0.131 4.209 4.340 0.000 0.000 0.267 133 R C 0.645 176.937 176.300 -0.013 0.000 1.074 133 R CA 0.551 56.644 56.100 -0.011 0.000 0.718 133 R CB -2.759 27.535 30.300 -0.011 0.000 1.157 133 R HN 0.540 nan 8.270 nan 0.000 0.440 134 V N 0.465 120.371 119.914 -0.014 0.000 2.287 134 V HA -0.321 3.799 4.120 0.000 0.000 0.248 134 V C 2.585 178.679 176.094 0.000 0.000 1.053 134 V CA 2.473 64.766 62.300 -0.013 0.000 1.027 134 V CB -0.329 31.488 31.823 -0.010 0.000 0.646 134 V HN 0.567 nan 8.190 nan 0.000 0.447 135 E N 0.162 120.367 120.200 0.008 0.000 2.072 135 E HA -0.130 4.220 4.350 0.000 0.000 0.191 135 E C 2.278 178.892 176.600 0.025 0.000 0.985 135 E CA 1.279 57.692 56.400 0.022 0.000 0.801 135 E CB -0.498 29.215 29.700 0.022 0.000 0.750 135 E HN 0.534 nan 8.360 nan 0.000 0.452 136 G N 1.048 109.857 108.800 0.014 0.000 2.418 136 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 136 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 136 G C 1.528 176.432 174.900 0.008 0.000 1.158 136 G CA 0.962 46.071 45.100 0.014 0.000 0.771 136 G HN 0.188 nan 8.290 nan 0.000 0.545 137 K N -0.649 119.748 120.400 -0.005 0.000 2.026 137 K HA -0.015 4.305 4.320 0.000 0.000 0.208 137 K C 2.355 178.935 176.600 -0.034 0.000 1.048 137 K CA 0.923 57.197 56.287 -0.021 0.000 0.929 137 K CB -0.304 32.176 32.500 -0.033 0.000 0.713 137 K HN 0.218 nan 8.250 nan 0.000 0.439 138 L N 1.152 122.362 121.223 -0.021 0.000 2.027 138 L HA -0.176 4.164 4.340 0.000 0.000 0.206 138 L C 2.119 178.993 176.870 0.006 0.000 1.074 138 L CA 1.644 56.459 54.840 -0.043 0.000 0.745 138 L CB -0.719 41.353 42.059 0.023 0.000 0.898 138 L HN 0.242 nan 8.230 nan 0.000 0.433 139 c N -0.058 118.599 118.600 0.095 0.000 2.413 139 c HA -0.151 4.419 4.570 0.000 0.000 0.276 139 c C 2.573 176.721 174.090 0.095 0.000 1.248 139 c CA 0.929 57.349 56.329 0.151 0.000 1.742 139 c CB -1.323 41.247 42.510 0.100 0.000 2.017 139 c HN 0.616 nan 8.230 nan 0.000 0.481 140 N N 0.898 119.617 118.700 0.032 0.000 2.104 140 N HA -0.108 4.632 4.740 0.000 0.000 0.190 140 N C 1.700 177.199 175.510 -0.020 0.000 1.024 140 N CA 1.190 54.246 53.050 0.010 0.000 0.853 140 N CB -0.637 37.849 38.487 -0.002 0.000 1.008 140 N HN 0.354 nan 8.380 nan 0.000 0.424 141 V N 0.664 120.526 119.914 -0.087 0.000 2.287 141 V HA -0.257 3.863 4.120 0.000 0.000 0.248 141 V C 1.799 177.799 176.094 -0.156 0.000 1.053 141 V CA 1.525 63.722 62.300 -0.171 0.000 1.027 141 V CB -0.783 30.854 31.823 -0.310 0.000 0.646 141 V HN 0.236 nan 8.190 nan 0.000 0.447 142 Y N 0.441 120.733 120.300 -0.014 0.000 2.274 142 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 142 Y C 2.499 178.392 175.900 -0.011 0.000 1.145 142 Y CA 1.695 59.785 58.100 -0.017 0.000 1.203 142 Y CB -0.487 37.964 38.460 -0.015 0.000 0.984 142 Y HN 0.208 nan 8.280 nan 0.000 0.533 143 K N 0.276 120.753 120.400 0.129 0.000 2.057 143 K HA -0.137 4.183 4.320 0.000 0.000 0.206 143 K C 2.286 178.914 176.600 0.046 0.000 1.050 143 K CA 1.065 57.398 56.287 0.077 0.000 0.935 143 K CB -0.244 32.290 32.500 0.057 0.000 0.715 143 K HN 0.225 nan 8.250 nan 0.000 0.439 144 A N 1.508 124.342 122.820 0.023 0.000 1.902 144 A HA -0.140 4.180 4.320 0.000 0.000 0.217 144 A C 2.084 179.674 177.584 0.009 0.000 1.181 144 A CA 1.462 53.503 52.037 0.007 0.000 0.623 144 A CB -0.571 18.420 19.000 -0.015 0.000 0.818 144 A HN 0.349 nan 8.150 nan 0.000 0.443 145 I N -0.214 120.365 120.570 0.016 0.000 2.163 145 I HA -0.305 3.865 4.170 0.000 0.000 0.243 145 I C 2.919 179.056 176.117 0.034 0.000 1.085 145 I CA 1.176 62.490 61.300 0.024 0.000 1.347 145 I CB -0.281 37.754 38.000 0.057 0.000 1.044 145 I HN 0.358 nan 8.210 nan 0.000 0.408 146 A N 0.346 123.197 122.820 0.051 0.000 2.019 146 A HA -0.194 4.126 4.320 0.000 0.000 0.219 146 A C 2.199 179.797 177.584 0.024 0.000 1.164 146 A CA 1.357 53.417 52.037 0.037 0.000 0.644 146 A CB -0.430 18.596 19.000 0.043 0.000 0.805 146 A HN 0.345 nan 8.150 nan 0.000 0.449 147 K N -0.732 119.681 120.400 0.022 0.000 2.442 147 K HA -0.009 4.311 4.320 0.000 0.000 0.198 147 K C 0.296 176.903 176.600 0.012 0.000 1.042 147 K CA 0.066 56.363 56.287 0.016 0.000 0.958 147 K CB -0.502 32.008 32.500 0.016 0.000 0.766 147 K HN 0.532 nan 8.250 nan 0.000 0.474 148 C N 2.418 121.724 119.300 0.009 0.000 2.727 148 C HA 0.041 4.501 4.460 0.000 0.000 0.401 148 C C 0.496 175.488 174.990 0.003 0.000 1.294 148 C CA -0.795 58.225 59.018 0.004 0.000 2.134 148 C CB -0.017 27.723 27.740 0.000 0.000 2.724 148 C HN 0.361 nan 8.230 nan 0.000 0.677 149 D N 0.423 120.822 120.400 -0.001 0.000 2.210 149 D HA 0.542 5.182 4.640 0.000 0.000 0.249 149 D C 0.598 176.895 176.300 -0.005 0.000 1.062 149 D CA 1.222 55.220 54.000 -0.003 0.000 0.891 149 D CB 1.197 41.992 40.800 -0.008 0.000 1.186 149 D HN 1.046 nan 8.370 nan 0.000 0.432 150 G N 1.380 110.180 108.800 -0.001 0.000 2.615 150 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 150 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 150 G C -0.276 174.626 174.900 0.003 0.000 1.339 150 G CA -0.519 44.583 45.100 0.003 0.000 0.884 150 G HN 0.614 nan 8.290 nan 0.000 0.559 151 K N 0.188 120.591 120.400 0.005 0.000 2.349 151 K HA 0.532 4.852 4.320 0.000 0.000 0.288 151 K C 0.178 176.776 176.600 -0.003 0.000 1.058 151 K CA -0.254 56.034 56.287 0.002 0.000 0.953 151 K CB -0.026 32.475 32.500 0.001 0.000 0.997 151 K HN 0.420 nan 8.250 nan 0.000 0.477 152 I N 4.988 125.557 120.570 -0.002 0.000 2.412 152 I HA 0.294 4.464 4.170 0.000 0.000 0.296 152 I C -0.905 175.219 176.117 0.011 0.000 0.987 152 I CA -1.224 60.078 61.300 0.003 0.000 1.180 152 I CB 1.550 39.555 38.000 0.008 0.000 1.340 152 I HN 0.456 nan 8.210 nan 0.000 0.455 153 L N 5.572 126.813 121.223 0.029 0.000 2.376 153 L HA 0.653 4.993 4.340 0.000 0.000 0.275 153 L C -0.595 176.391 176.870 0.193 0.000 0.987 153 L CA 0.205 55.097 54.840 0.087 0.000 0.828 153 L CB 1.801 43.862 42.059 0.004 0.000 1.249 153 L HN 0.648 nan 8.230 nan 0.000 0.409 154 T N 6.259 120.945 114.554 0.219 0.000 2.933 154 T HA 0.727 5.077 4.350 0.000 0.000 0.305 154 T C -2.948 171.582 174.700 -0.283 0.000 1.092 154 T CA -1.492 60.656 62.100 0.081 0.000 1.008 154 T CB 1.949 70.841 68.868 0.039 0.000 1.102 154 T HN 0.470 nan 8.240 nan 0.000 0.469 155 P HA 0.379 nan 4.420 nan 0.000 0.279 155 P C -0.600 176.498 177.300 -0.336 0.000 1.282 155 P CA -0.648 61.894 63.100 -0.930 0.000 0.788 155 P CB 0.759 31.959 31.700 -0.834 0.000 1.139 156 L N 0.903 121.974 121.223 -0.252 0.000 2.315 156 L HA 0.210 4.550 4.340 0.000 0.000 0.283 156 L C 0.734 177.571 176.870 -0.057 0.000 1.089 156 L CA -0.715 54.105 54.840 -0.033 0.000 0.833 156 L CB -0.091 41.948 42.059 -0.033 0.000 1.170 156 L HN 0.182 nan 8.230 nan 0.000 0.442 157 I N 2.941 123.509 120.570 -0.004 0.000 2.634 157 I HA -0.013 4.157 4.170 0.000 0.000 0.284 157 I C 1.397 177.489 176.117 -0.041 0.000 1.124 157 I CA 0.594 61.824 61.300 -0.117 0.000 1.417 157 I CB 1.080 38.899 38.000 -0.303 0.000 1.396 157 I HN 0.831 nan 8.210 nan 0.000 0.571 158 S N 1.859 117.546 115.700 -0.022 0.000 2.929 158 S HA -0.116 4.354 4.470 0.000 0.000 0.271 158 S C 0.230 174.864 174.600 0.058 0.000 1.295 158 S CA 0.568 58.842 58.200 0.122 0.000 1.277 158 S CB -1.394 61.912 63.200 0.178 0.000 1.557 158 S HN 0.445 nan 8.310 nan 0.000 0.666 159 V N 1.349 121.247 119.914 -0.027 0.000 2.607 159 V HA 0.644 4.764 4.120 0.000 0.000 0.289 159 V C 1.394 177.449 176.094 -0.064 0.000 1.053 159 V CA 0.827 63.106 62.300 -0.034 0.000 0.996 159 V CB 0.701 32.491 31.823 -0.055 0.000 0.995 159 V HN 1.032 nan 8.190 nan 0.000 0.476 160 G N 3.806 112.587 108.800 -0.031 0.000 2.754 160 G HA2 -0.247 3.713 3.960 0.000 0.000 0.241 160 G HA3 -0.247 3.713 3.960 0.000 0.000 0.241 160 G C 0.657 175.554 174.900 -0.004 0.000 1.281 160 G CA 0.133 45.214 45.100 -0.032 0.000 0.971 160 G HN 0.590 nan 8.290 nan 0.000 0.569 161 I N 0.661 121.206 120.570 -0.042 0.000 2.185 161 I HA -0.166 4.004 4.170 0.000 0.000 0.246 161 I C 2.482 178.717 176.117 0.197 0.000 1.088 161 I CA 2.093 63.402 61.300 0.015 0.000 1.347 161 I CB -0.319 37.618 38.000 -0.104 0.000 1.041 161 I HN 0.307 nan 8.210 nan 0.000 0.415 162 F N 0.656 120.596 119.950 -0.017 0.000 2.710 162 F HA 0.065 4.592 4.527 0.000 0.000 0.298 162 F C 1.429 177.217 175.800 -0.020 0.000 1.137 162 F CA 0.133 58.121 58.000 -0.021 0.000 1.444 162 F CB -0.784 38.197 39.000 -0.031 0.000 1.111 162 F HN 0.060 nan 8.300 nan 0.000 0.580 163 K N -0.734 119.759 120.400 0.154 0.000 3.391 163 K HA -0.146 4.174 4.320 0.000 0.000 0.307 163 K C -0.272 176.361 176.600 0.056 0.000 1.304 163 K CA 0.146 56.480 56.287 0.078 0.000 0.904 163 K CB -1.840 30.698 32.500 0.064 0.000 1.293 163 K HN -0.018 nan 8.250 nan 0.000 0.470 164 V N 1.824 121.778 119.914 0.067 0.000 2.583 164 V HA 0.057 4.177 4.120 0.000 0.000 0.287 164 V C 0.917 177.020 176.094 0.016 0.000 1.051 164 V CA -0.323 62.001 62.300 0.039 0.000 1.010 164 V CB 1.411 33.262 31.823 0.047 0.000 0.988 164 V HN 0.133 nan 8.190 nan 0.000 0.478 165 K N 3.156 123.558 120.400 0.003 0.000 2.484 165 K HA 0.016 4.336 4.320 0.000 0.000 0.280 165 K C 1.162 177.743 176.600 -0.033 0.000 1.013 165 K CA -0.030 56.249 56.287 -0.014 0.000 1.029 165 K CB 0.346 32.837 32.500 -0.015 0.000 0.902 165 K HN 0.684 nan 8.250 nan 0.000 0.481 166 L N 4.037 125.231 121.223 -0.048 0.000 2.051 166 L HA -0.286 4.054 4.340 0.000 0.000 0.214 166 L C 1.571 178.356 176.870 -0.141 0.000 1.076 166 L CA 1.877 56.669 54.840 -0.080 0.000 0.758 166 L CB -0.078 41.931 42.059 -0.084 0.000 0.890 166 L HN 0.785 nan 8.230 nan 0.000 0.433 167 E N -0.870 119.238 120.200 -0.153 0.000 2.110 167 E HA -0.196 4.154 4.350 0.000 0.000 0.193 167 E C 2.111 178.589 176.600 -0.204 0.000 0.988 167 E CA 1.468 57.718 56.400 -0.250 0.000 0.804 167 E CB -0.235 29.403 29.700 -0.104 0.000 0.745 167 E HN 0.383 nan 8.360 nan 0.000 0.458 168 V N 0.300 120.158 119.914 -0.093 0.000 2.343 168 V HA -0.279 3.841 4.120 0.000 0.000 0.247 168 V C 2.326 178.403 176.094 -0.029 0.000 1.051 168 V CA 1.993 64.266 62.300 -0.044 0.000 1.036 168 V CB -0.586 31.230 31.823 -0.011 0.000 0.654 168 V HN 0.301 nan 8.190 nan 0.000 0.451 169 S N -0.415 115.275 115.700 -0.016 0.000 2.368 169 S HA -0.153 4.317 4.470 0.000 0.000 0.224 169 S C 1.946 176.533 174.600 -0.022 0.000 1.029 169 S CA 1.665 59.911 58.200 0.077 0.000 0.988 169 S CB -0.333 62.926 63.200 0.100 0.000 0.838 169 S HN 0.411 nan 8.310 nan 0.000 0.462 170 L N 1.891 123.009 121.223 -0.175 0.000 2.012 170 L HA -0.122 4.218 4.340 0.000 0.000 0.210 170 L C 2.390 179.072 176.870 -0.314 0.000 1.073 170 L CA 2.050 56.705 54.840 -0.309 0.000 0.748 170 L CB -1.006 40.709 42.059 -0.573 0.000 0.891 170 L HN 0.387 nan 8.230 nan 0.000 0.431 171 Q N -1.691 117.941 119.800 -0.280 0.000 2.050 171 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 171 Q C 2.449 178.408 176.000 -0.069 0.000 0.980 171 Q CA 2.046 57.771 55.803 -0.131 0.000 0.840 171 Q CB -0.462 28.248 28.738 -0.046 0.000 0.898 171 Q HN 0.630 nan 8.270 nan 0.000 0.424 172 c N 0.442 119.018 118.600 -0.040 0.000 2.398 172 c HA -0.180 4.390 4.570 0.000 0.000 0.276 172 c C 2.620 176.637 174.090 -0.122 0.000 1.222 172 c CA 0.822 57.164 56.329 0.022 0.000 1.746 172 c CB -1.022 41.603 42.510 0.192 0.000 2.039 172 c HN 0.569 nan 8.230 nan 0.000 0.470 173 L N 0.021 120.957 121.223 -0.478 0.000 1.989 173 L HA -0.176 4.164 4.340 0.000 0.000 0.211 173 L C 2.410 179.103 176.870 -0.295 0.000 1.071 173 L CA 1.802 56.142 54.840 -0.833 0.000 0.749 173 L CB -0.367 41.047 42.059 -1.074 0.000 0.890 173 L HN 0.352 nan 8.230 nan 0.000 0.431 174 L N -0.079 121.060 121.223 -0.140 0.000 2.046 174 L HA -0.248 4.092 4.340 0.000 0.000 0.208 174 L C 2.706 179.589 176.870 0.023 0.000 1.077 174 L CA 1.630 56.479 54.840 0.016 0.000 0.747 174 L CB -0.591 41.539 42.059 0.117 0.000 0.896 174 L HN 0.317 nan 8.230 nan 0.000 0.432 175 K N -0.561 119.844 120.400 0.008 0.000 2.148 175 K HA -0.130 4.190 4.320 0.000 0.000 0.204 175 K C 1.734 178.347 176.600 0.022 0.000 1.050 175 K CA 1.664 57.967 56.287 0.026 0.000 0.942 175 K CB 0.113 32.630 32.500 0.028 0.000 0.724 175 K HN 0.252 nan 8.250 nan 0.000 0.446 176 T N -0.083 114.476 114.554 0.007 0.000 3.021 176 T HA 0.078 4.428 4.350 0.000 0.000 0.245 176 T C 0.385 175.098 174.700 0.022 0.000 1.028 176 T CA 0.234 62.353 62.100 0.031 0.000 1.139 176 T CB 0.497 69.411 68.868 0.076 0.000 0.884 176 T HN -0.097 nan 8.240 nan 0.000 0.457 177 V N 4.023 123.933 119.914 -0.007 0.000 2.221 177 V HA 0.209 4.330 4.120 0.000 0.000 0.258 177 V C 1.393 177.487 176.094 0.001 0.000 1.179 177 V CA 0.012 62.310 62.300 -0.004 0.000 1.022 177 V CB -0.360 31.445 31.823 -0.030 0.000 1.228 177 V HN 0.601 nan 8.190 nan 0.000 0.487 178 T N -1.904 112.658 114.554 0.014 0.000 3.014 178 T HA 0.104 4.454 4.350 0.000 0.000 0.250 178 T C 0.669 175.380 174.700 0.018 0.000 1.060 178 T CA 0.410 62.523 62.100 0.022 0.000 1.040 178 T CB 0.232 69.116 68.868 0.026 0.000 0.971 178 T HN 0.467 nan 8.240 nan 0.000 0.497 179 D N 0.552 120.960 120.400 0.013 0.000 2.992 179 D HA 0.316 4.956 4.640 0.000 0.000 0.372 179 D C -0.566 175.738 176.300 0.006 0.000 1.374 179 D CA -0.474 53.532 54.000 0.010 0.000 0.769 179 D CB 0.483 41.290 40.800 0.011 0.000 1.215 179 D HN 0.189 nan 8.370 nan 0.000 0.473 180 R N 0.584 121.085 120.500 0.001 0.000 2.533 180 R HA 0.367 4.707 4.340 0.000 0.000 0.288 180 R C -1.389 174.905 176.300 -0.011 0.000 1.039 180 R CA -0.542 55.556 56.100 -0.002 0.000 0.909 180 R CB 0.756 31.056 30.300 0.002 0.000 1.195 180 R HN -0.179 nan 8.270 nan 0.000 0.438 181 D N 3.155 123.550 120.400 -0.010 0.000 2.533 181 D HA 0.154 4.794 4.640 0.000 0.000 0.236 181 D C -0.599 175.687 176.300 -0.024 0.000 1.137 181 D CA 0.642 54.633 54.000 -0.016 0.000 0.867 181 D CB 0.727 41.523 40.800 -0.006 0.000 1.170 181 D HN 0.328 nan 8.370 nan 0.000 0.474 182 L N 2.783 123.978 121.223 -0.047 0.000 2.482 182 L HA 0.314 4.654 4.340 0.000 0.000 0.263 182 L C -1.437 175.381 176.870 -0.088 0.000 0.957 182 L CA -0.576 54.226 54.840 -0.064 0.000 0.836 182 L CB 1.870 43.874 42.059 -0.092 0.000 1.324 182 L HN 0.204 nan 8.230 nan 0.000 0.406 183 N N 4.182 122.860 118.700 -0.037 0.000 2.392 183 N HA 0.577 5.317 4.740 0.000 0.000 0.283 183 N C -1.277 174.236 175.510 0.005 0.000 1.003 183 N CA -0.430 52.633 53.050 0.021 0.000 0.892 183 N CB 2.624 41.168 38.487 0.094 0.000 1.193 183 N HN 0.314 nan 8.380 nan 0.000 0.487 184 V N 2.790 122.651 119.914 -0.088 0.000 2.513 184 V HA 0.583 4.703 4.120 0.000 0.000 0.299 184 V C -0.438 175.761 176.094 0.174 0.000 1.035 184 V CA -0.835 61.404 62.300 -0.101 0.000 0.889 184 V CB 0.935 32.487 31.823 -0.451 0.000 0.988 184 V HN 0.587 nan 8.190 nan 0.000 0.440 185 F N 3.952 123.948 119.950 0.078 0.000 2.577 185 F HA 0.970 5.497 4.527 0.000 0.000 0.318 185 F C -0.565 175.293 175.800 0.097 0.000 1.065 185 F CA -1.139 56.952 58.000 0.153 0.000 0.929 185 F CB 1.784 40.847 39.000 0.105 0.000 1.237 185 F HN 0.414 nan 8.300 nan 0.000 0.468 186 V N 0.177 120.281 119.914 0.316 0.000 3.102 186 V HA 0.487 4.607 4.120 0.000 0.000 0.312 186 V C -0.830 175.441 176.094 0.296 0.000 1.135 186 V CA -0.620 61.745 62.300 0.109 0.000 1.022 186 V CB 1.635 33.540 31.823 0.136 0.000 1.056 186 V HN 0.918 nan 8.190 nan 0.000 0.436 187 Y N 0.907 121.331 120.300 0.208 0.000 2.389 187 Y HA 0.252 4.803 4.550 0.000 0.000 0.292 187 Y C 1.792 177.752 175.900 0.100 0.000 1.117 187 Y CA 0.671 58.871 58.100 0.167 0.000 1.195 187 Y CB -0.329 38.211 38.460 0.133 0.000 1.076 187 Y HN 0.912 nan 8.280 nan 0.000 0.548 188 T N -2.432 112.251 114.554 0.216 0.000 2.945 188 T HA 0.227 4.577 4.350 0.000 0.000 0.286 188 T C 0.601 175.322 174.700 0.034 0.000 1.025 188 T CA -0.668 61.501 62.100 0.116 0.000 1.039 188 T CB 1.851 70.773 68.868 0.090 0.000 1.068 188 T HN -0.073 nan 8.240 nan 0.000 0.497 189 D N 0.214 120.618 120.400 0.005 0.000 2.117 189 D HA -0.140 4.500 4.640 0.000 0.000 0.197 189 D C 1.955 178.216 176.300 -0.064 0.000 0.987 189 D CA 1.414 55.385 54.000 -0.048 0.000 0.829 189 D CB -0.183 40.599 40.800 -0.031 0.000 0.961 189 D HN 0.831 nan 8.370 nan 0.000 0.460 190 Q N 0.732 120.514 119.800 -0.031 0.000 2.096 190 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 190 Q C 1.783 177.755 176.000 -0.046 0.000 0.982 190 Q CA 1.469 57.252 55.803 -0.034 0.000 0.850 190 Q CB 0.088 28.817 28.738 -0.014 0.000 0.901 190 Q HN 0.313 nan 8.270 nan 0.000 0.422 191 E N 0.100 120.280 120.200 -0.034 0.000 2.077 191 E HA -0.217 4.133 4.350 0.000 0.000 0.193 191 E C 2.133 178.691 176.600 -0.070 0.000 0.989 191 E CA 1.044 57.424 56.400 -0.033 0.000 0.800 191 E CB -0.187 29.513 29.700 -0.000 0.000 0.746 191 E HN 0.288 nan 8.360 nan 0.000 0.452 192 R N 0.908 121.312 120.500 -0.160 0.000 2.083 192 R HA -0.149 4.191 4.340 0.000 0.000 0.237 192 R C 2.254 178.337 176.300 -0.362 0.000 1.137 192 R CA 1.346 57.170 56.100 -0.460 0.000 0.951 192 R CB -0.222 29.643 30.300 -0.726 0.000 0.851 192 R HN 0.047 nan 8.270 nan 0.000 0.434 193 V N 0.590 120.371 119.914 -0.222 0.000 2.407 193 V HA -0.220 3.900 4.120 0.000 0.000 0.248 193 V C 2.203 178.252 176.094 -0.075 0.000 1.055 193 V CA 2.265 64.487 62.300 -0.129 0.000 1.049 193 V CB -0.537 31.232 31.823 -0.090 0.000 0.662 193 V HN 0.497 nan 8.190 nan 0.000 0.455 194 T N 0.355 114.868 114.554 -0.069 0.000 2.759 194 T HA -0.177 4.173 4.350 0.000 0.000 0.269 194 T C 1.770 176.438 174.700 -0.055 0.000 1.042 194 T CA 1.885 63.955 62.100 -0.051 0.000 1.140 194 T CB -0.273 68.562 68.868 -0.054 0.000 0.864 194 T HN 0.381 nan 8.240 nan 0.000 0.455 195 I N 0.588 121.119 120.570 -0.064 0.000 2.286 195 I HA -0.095 4.075 4.170 0.000 0.000 0.245 195 I C 2.600 178.710 176.117 -0.011 0.000 1.104 195 I CA 1.184 62.428 61.300 -0.093 0.000 1.397 195 I CB -0.320 37.670 38.000 -0.016 0.000 1.072 195 I HN 0.265 nan 8.210 nan 0.000 0.417 196 E N 0.773 120.997 120.200 0.040 0.000 2.058 196 E HA -0.289 4.061 4.350 0.000 0.000 0.194 196 E C 1.852 178.470 176.600 0.030 0.000 0.997 196 E CA 1.799 58.233 56.400 0.058 0.000 0.801 196 E CB -0.349 29.397 29.700 0.076 0.000 0.746 196 E HN 0.493 nan 8.360 nan 0.000 0.450 197 N N 0.018 118.722 118.700 0.006 0.000 2.104 197 N HA -0.228 4.512 4.740 0.000 0.000 0.190 197 N C 1.815 177.305 175.510 -0.034 0.000 1.024 197 N CA 1.039 54.084 53.050 -0.009 0.000 0.853 197 N CB -0.173 38.306 38.487 -0.013 0.000 1.008 197 N HN 0.119 nan 8.380 nan 0.000 0.424 198 F N 0.061 119.884 119.950 -0.212 0.000 2.126 198 F HA -0.105 4.422 4.527 0.000 0.000 0.299 198 F C 1.375 176.955 175.800 -0.367 0.000 1.096 198 F CA 1.363 59.166 58.000 -0.329 0.000 1.255 198 F CB -0.289 38.405 39.000 -0.510 0.000 0.997 198 F HN 0.028 nan 8.300 nan 0.000 0.479 199 F N 0.516 120.359 119.950 -0.179 0.000 2.293 199 F HA -0.038 4.489 4.527 0.000 0.000 0.297 199 F C 2.089 177.769 175.800 -0.200 0.000 1.089 199 F CA 1.003 58.813 58.000 -0.317 0.000 1.377 199 F CB -0.696 37.900 39.000 -0.673 0.000 1.051 199 F HN -0.010 nan 8.300 nan 0.000 0.511 200 N N -0.547 118.181 118.700 0.046 0.000 2.356 200 N HA 0.100 4.840 4.740 0.000 0.000 0.178 200 N C 1.129 176.635 175.510 -0.008 0.000 1.075 200 N CA 0.562 53.649 53.050 0.061 0.000 0.889 200 N CB -0.067 38.471 38.487 0.085 0.000 0.999 200 N HN 0.182 nan 8.380 nan 0.000 0.464 201 G N 0.000 108.760 108.800 -0.066 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925