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 2jht_1_B DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR TGVTIDTTDY MVGSYGPRAE EYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.608 177.584 0.039 0.000 1.274 65 A CA 0.000 52.061 52.037 0.040 0.000 0.836 65 A CB 0.000 19.021 19.000 0.034 0.000 0.831 66 M N -1.618 118.008 119.600 0.043 0.000 2.958 66 M HA -0.164 4.316 4.480 0.000 0.000 0.195 66 M C 0.402 176.731 176.300 0.049 0.000 0.618 66 M CA 1.451 56.776 55.300 0.042 0.000 0.746 66 M CB -2.377 30.244 32.600 0.034 0.000 2.675 66 M HN 2.245 nan 8.290 nan 0.000 0.284 67 V N 2.512 122.456 119.914 0.049 0.000 2.540 67 V HA 0.537 4.657 4.120 0.000 0.000 0.297 67 V C -2.125 174.012 176.094 0.072 0.000 1.024 67 V CA -0.920 61.413 62.300 0.056 0.000 1.105 67 V CB -0.170 31.682 31.823 0.049 0.000 0.938 67 V HN 0.387 nan 8.190 nan 0.000 0.482 68 P HA 0.145 nan 4.420 nan 0.000 0.267 68 P C 0.301 177.673 177.300 0.120 0.000 1.200 68 P CA 0.227 63.396 63.100 0.115 0.000 0.772 68 P CB 0.461 32.239 31.700 0.130 0.000 0.855 69 N N 1.609 120.393 118.700 0.140 0.000 2.376 69 N HA -0.028 4.712 4.740 0.000 0.000 0.177 69 N C -0.361 175.215 175.510 0.110 0.000 1.024 69 N CA 0.628 53.749 53.050 0.119 0.000 0.893 69 N CB 0.238 38.797 38.487 0.120 0.000 0.980 69 N HN 0.091 nan 8.380 nan 0.000 0.439 70 V N 0.890 120.866 119.914 0.104 0.000 2.540 70 V HA 0.451 4.571 4.120 0.000 0.000 0.302 70 V C -0.783 175.395 176.094 0.140 0.000 1.035 70 V CA -0.891 61.457 62.300 0.080 0.000 0.873 70 V CB 1.958 33.666 31.823 -0.192 0.000 0.992 70 V HN -0.202 nan 8.190 nan 0.000 0.428 71 V N 5.405 125.410 119.914 0.151 0.000 2.380 71 V HA 0.345 4.465 4.120 0.000 0.000 0.286 71 V C -0.139 176.009 176.094 0.090 0.000 1.015 71 V CA -0.615 61.750 62.300 0.108 0.000 0.834 71 V CB 1.812 33.682 31.823 0.079 0.000 1.009 71 V HN 0.618 nan 8.190 nan 0.000 0.428 72 V N 4.815 124.739 119.914 0.016 0.000 2.488 72 V HA 0.204 4.325 4.120 0.000 0.000 0.277 72 V C 1.466 177.461 176.094 -0.164 0.000 1.046 72 V CA 0.809 63.032 62.300 -0.128 0.000 0.986 72 V CB 1.324 32.935 31.823 -0.353 0.000 0.989 72 V HN 1.047 nan 8.190 nan 0.000 0.475 73 T N 0.897 115.358 114.554 -0.155 0.000 3.018 73 T HA 0.409 4.759 4.350 0.000 0.000 0.246 73 T C 0.680 175.249 174.700 -0.218 0.000 1.026 73 T CA 0.499 62.512 62.100 -0.146 0.000 1.081 73 T CB 0.610 69.424 68.868 -0.091 0.000 0.970 73 T HN 0.999 nan 8.240 nan 0.000 0.475 74 G N 0.626 109.259 108.800 -0.278 0.000 2.703 74 G HA2 0.572 4.533 3.960 0.000 0.000 0.294 74 G HA3 0.572 4.533 3.960 0.000 0.000 0.294 74 G C -2.289 172.409 174.900 -0.336 0.000 1.451 74 G CA -0.904 44.014 45.100 -0.303 0.000 0.869 74 G HN 0.499 nan 8.290 nan 0.000 0.516 75 L N 0.651 121.659 121.223 -0.358 0.000 2.365 75 L HA 0.929 5.270 4.340 0.000 0.000 0.273 75 L C -0.609 176.102 176.870 -0.265 0.000 1.000 75 L CA -0.425 54.243 54.840 -0.287 0.000 0.819 75 L CB 2.373 44.252 42.059 -0.300 0.000 1.284 75 L HN 0.587 nan 8.230 nan 0.000 0.418 76 T N 4.924 119.336 114.554 -0.236 0.000 2.916 76 T HA 0.462 4.812 4.350 0.000 0.000 0.298 76 T C -0.687 173.868 174.700 -0.241 0.000 1.031 76 T CA -0.513 61.433 62.100 -0.257 0.000 0.993 76 T CB 1.684 70.428 68.868 -0.207 0.000 1.045 76 T HN 0.411 nan 8.240 nan 0.000 0.454 77 L N 2.727 123.758 121.223 -0.320 0.000 2.264 77 L HA 0.505 4.846 4.340 0.000 0.000 0.289 77 L C -0.376 176.410 176.870 -0.141 0.000 1.044 77 L CA -0.965 53.759 54.840 -0.193 0.000 0.807 77 L CB 1.271 43.176 42.059 -0.257 0.000 1.192 77 L HN 0.386 nan 8.230 nan 0.000 0.425 78 V N 3.338 123.230 119.914 -0.037 0.000 2.348 78 V HA 0.263 4.383 4.120 0.000 0.000 0.270 78 V C -0.109 176.008 176.094 0.038 0.000 1.037 78 V CA -0.306 61.972 62.300 -0.037 0.000 0.872 78 V CB 1.247 33.040 31.823 -0.050 0.000 1.002 78 V HN 0.895 nan 8.190 nan 0.000 0.464 79 C N 4.607 123.908 119.300 0.002 0.000 2.817 79 C HA 0.409 4.869 4.460 0.000 0.000 0.385 79 C C 1.274 176.245 174.990 -0.032 0.000 1.050 79 C CA 0.046 59.097 59.018 0.055 0.000 1.245 79 C CB 1.179 29.007 27.740 0.146 0.000 1.706 79 C HN 0.941 nan 8.230 nan 0.000 0.488 80 S N 2.797 118.486 115.700 -0.019 0.000 2.562 80 S HA -0.039 4.431 4.470 0.000 0.000 0.221 80 S C 1.304 175.842 174.600 -0.104 0.000 0.975 80 S CA 0.929 59.089 58.200 -0.067 0.000 0.918 80 S CB -0.084 63.091 63.200 -0.043 0.000 0.772 80 S HN 0.874 nan 8.310 nan 0.000 0.531 81 S N 2.296 117.955 115.700 -0.068 0.000 2.414 81 S HA 0.346 4.816 4.470 0.000 0.000 0.227 81 S C 1.161 175.349 174.600 -0.687 0.000 1.022 81 S CA 0.321 58.440 58.200 -0.135 0.000 0.958 81 S CB -0.525 62.849 63.200 0.289 0.000 0.797 81 S HN 0.768 nan 8.310 nan 0.000 0.493 82 A N 3.621 125.978 122.820 -0.772 0.000 2.567 82 A HA 0.257 4.577 4.320 0.000 0.000 0.240 82 A C -0.437 176.704 177.584 -0.739 0.000 1.053 82 A CA -0.940 50.415 52.037 -1.136 0.000 0.755 82 A CB -0.055 18.619 19.000 -0.542 0.000 0.978 82 A HN 0.253 nan 8.150 nan 0.000 0.507 83 P HA 0.040 nan 4.420 nan 0.000 0.222 83 P C 0.676 177.825 177.300 -0.253 0.000 1.147 83 P CA 1.676 64.540 63.100 -0.392 0.000 0.790 83 P CB 0.194 31.722 31.700 -0.286 0.000 0.780 84 G N -0.225 108.430 108.800 -0.241 0.000 2.646 84 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 84 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 84 G C -3.175 171.620 174.900 -0.175 0.000 1.445 84 G CA -1.013 43.987 45.100 -0.168 0.000 0.814 84 G HN -0.236 nan 8.290 nan 0.000 0.495 85 P HA 0.098 nan 4.420 nan 0.000 0.257 85 P C -0.475 176.673 177.300 -0.254 0.000 1.162 85 P CA 0.418 63.408 63.100 -0.183 0.000 0.762 85 P CB 0.360 31.980 31.700 -0.133 0.000 0.753 86 L N 4.263 125.239 121.223 -0.412 0.000 2.335 86 L HA 0.323 4.663 4.340 0.000 0.000 0.268 86 L C 0.895 177.277 176.870 -0.814 0.000 1.037 86 L CA -0.280 54.047 54.840 -0.855 0.000 0.895 86 L CB 0.299 41.685 42.059 -1.121 0.000 1.266 86 L HN 0.408 nan 8.230 nan 0.000 0.439 87 E N 3.953 123.911 120.200 -0.405 0.000 2.266 87 E HA 0.671 5.022 4.350 0.000 0.000 0.268 87 E C -1.276 175.334 176.600 0.017 0.000 0.879 87 E CA -0.955 55.335 56.400 -0.184 0.000 0.762 87 E CB 2.646 32.243 29.700 -0.171 0.000 1.199 87 E HN 0.308 nan 8.360 nan 0.000 0.422 88 L N 1.715 122.873 121.223 -0.108 0.000 2.317 88 L HA 0.376 4.716 4.340 0.000 0.000 0.281 88 L C -0.342 176.324 176.870 -0.341 0.000 1.024 88 L CA -1.139 53.479 54.840 -0.370 0.000 0.810 88 L CB 1.345 42.974 42.059 -0.717 0.000 1.240 88 L HN 0.600 nan 8.230 nan 0.000 0.427 89 D N 3.218 123.473 120.400 -0.241 0.000 2.347 89 D HA 0.234 4.874 4.640 0.000 0.000 0.235 89 D C 0.424 176.695 176.300 -0.049 0.000 1.149 89 D CA -0.177 53.751 54.000 -0.121 0.000 0.850 89 D CB 1.089 41.875 40.800 -0.023 0.000 1.061 89 D HN 0.427 nan 8.370 nan 0.000 0.487 90 L N 3.265 124.388 121.223 -0.166 0.000 2.627 90 L HA 0.072 4.412 4.340 0.000 0.000 0.232 90 L C 2.180 179.022 176.870 -0.048 0.000 1.150 90 L CA 0.313 55.056 54.840 -0.162 0.000 0.917 90 L CB -0.561 41.193 42.059 -0.507 0.000 1.104 90 L HN 0.533 nan 8.230 nan 0.000 0.445 91 T N -2.471 112.077 114.554 -0.010 0.000 2.770 91 T HA 0.030 4.380 4.350 0.000 0.000 0.263 91 T C 1.242 175.960 174.700 0.031 0.000 1.039 91 T CA 0.857 62.961 62.100 0.007 0.000 1.142 91 T CB -0.106 68.762 68.868 -0.000 0.000 0.868 91 T HN 0.300 nan 8.240 nan 0.000 0.435 92 G N 0.667 109.498 108.800 0.053 0.000 2.945 92 G HA2 0.400 4.361 3.960 0.000 0.000 0.156 92 G HA3 0.400 4.361 3.960 0.000 0.000 0.156 92 G C -0.930 173.969 174.900 -0.001 0.000 1.375 92 G CA -0.279 44.839 45.100 0.030 0.000 1.039 92 G HN 0.459 nan 8.290 nan 0.000 0.586 93 D N -0.077 120.293 120.400 -0.049 0.000 2.451 93 D HA 0.043 4.684 4.640 0.000 0.000 0.254 93 D C 1.510 177.598 176.300 -0.354 0.000 1.204 93 D CA 0.154 54.073 54.000 -0.136 0.000 0.896 93 D CB 0.396 41.121 40.800 -0.125 0.000 1.136 93 D HN 0.150 nan 8.370 nan 0.000 0.499 94 L N 3.120 124.156 121.223 -0.312 0.000 2.341 94 L HA 0.040 4.381 4.340 0.000 0.000 0.214 94 L C 1.736 178.244 176.870 -0.603 0.000 1.115 94 L CA 0.341 54.881 54.840 -0.500 0.000 0.820 94 L CB -0.203 41.852 42.059 -0.007 0.000 0.944 94 L HN 0.445 nan 8.230 nan 0.000 0.452 95 E N 0.333 120.329 120.200 -0.340 0.000 2.511 95 E HA -0.064 4.286 4.350 0.000 0.000 0.196 95 E C 2.038 178.514 176.600 -0.207 0.000 1.066 95 E CA 0.816 57.100 56.400 -0.193 0.000 0.871 95 E CB 0.178 29.822 29.700 -0.094 0.000 0.863 95 E HN 0.515 nan 8.360 nan 0.000 0.520 96 S N -0.363 115.107 115.700 -0.383 0.000 2.439 96 S HA -0.032 4.438 4.470 0.000 0.000 0.224 96 S C 1.610 176.201 174.600 -0.015 0.000 1.029 96 S CA -0.034 58.052 58.200 -0.190 0.000 0.946 96 S CB -0.433 62.680 63.200 -0.145 0.000 0.797 96 S HN 0.096 nan 8.310 nan 0.000 0.504 97 F N 2.119 122.109 119.950 0.068 0.000 2.546 97 F HA 0.335 4.862 4.527 0.000 0.000 0.298 97 F C 1.970 177.811 175.800 0.067 0.000 1.120 97 F CA -0.116 57.927 58.000 0.071 0.000 1.456 97 F CB -0.837 38.242 39.000 0.132 0.000 1.088 97 F HN 0.123 nan 8.300 nan 0.000 0.572 98 K N 0.484 120.984 120.400 0.166 0.000 2.288 98 K HA -0.063 4.257 4.320 0.000 0.000 0.201 98 K C 0.892 177.537 176.600 0.075 0.000 1.048 98 K CA 0.791 57.144 56.287 0.110 0.000 0.956 98 K CB -0.077 32.466 32.500 0.072 0.000 0.746 98 K HN -0.030 nan 8.250 nan 0.000 0.461 99 K N 0.324 120.768 120.400 0.074 0.000 2.832 99 K HA 0.247 4.567 4.320 0.000 0.000 0.211 99 K C -0.747 175.894 176.600 0.068 0.000 1.112 99 K CA -0.083 56.238 56.287 0.056 0.000 1.108 99 K CB 0.962 33.486 32.500 0.040 0.000 0.899 99 K HN 0.021 nan 8.250 nan 0.000 0.464 100 Q N -0.785 119.063 119.800 0.079 0.000 2.831 100 Q HA 0.632 4.972 4.340 0.000 0.000 0.322 100 Q C -1.226 174.785 176.000 0.019 0.000 0.923 100 Q CA -1.014 54.827 55.803 0.065 0.000 0.767 100 Q CB 2.538 31.335 28.738 0.097 0.000 1.469 100 Q HN 0.222 nan 8.270 nan 0.000 0.496 101 S N -0.727 114.960 115.700 -0.022 0.000 2.597 101 S HA 0.633 5.103 4.470 0.000 0.000 0.274 101 S C -1.753 172.844 174.600 -0.005 0.000 1.132 101 S CA -0.871 57.287 58.200 -0.070 0.000 0.835 101 S CB 0.406 63.615 63.200 0.015 0.000 1.092 101 S HN 0.312 nan 8.310 nan 0.000 0.457 102 F N 1.015 121.064 119.950 0.166 0.000 2.399 102 F HA 0.652 5.179 4.527 0.000 0.000 0.334 102 F C 0.359 176.224 175.800 0.109 0.000 1.097 102 F CA -1.441 56.636 58.000 0.128 0.000 1.076 102 F CB 1.449 40.530 39.000 0.134 0.000 1.162 102 F HN 0.488 nan 8.300 nan 0.000 0.495 103 V N 4.936 125.040 119.914 0.316 0.000 2.439 103 V HA 0.409 4.529 4.120 0.000 0.000 0.282 103 V C -0.082 176.135 176.094 0.206 0.000 1.039 103 V CA -0.643 61.780 62.300 0.204 0.000 0.913 103 V CB 1.487 33.418 31.823 0.181 0.000 0.983 103 V HN 0.513 nan 8.190 nan 0.000 0.460 104 L N 4.696 125.931 121.223 0.021 0.000 2.365 104 L HA 0.540 4.881 4.340 0.000 0.000 0.273 104 L C 0.080 176.614 176.870 -0.561 0.000 1.000 104 L CA -0.724 54.000 54.840 -0.194 0.000 0.819 104 L CB 1.950 43.922 42.059 -0.145 0.000 1.284 104 L HN 0.559 nan 8.230 nan 0.000 0.418 105 K N 3.293 122.869 120.400 -1.373 0.000 2.412 105 K HA 0.078 4.398 4.320 0.000 0.000 0.281 105 K C 0.106 176.397 176.600 -0.515 0.000 1.027 105 K CA -0.344 55.287 56.287 -1.094 0.000 0.989 105 K CB 0.704 32.163 32.500 -1.735 0.000 0.935 105 K HN 0.655 nan 8.250 nan 0.000 0.475 106 E N 3.127 123.148 120.200 -0.299 0.000 2.437 106 E HA 0.066 4.417 4.350 0.000 0.000 0.263 106 E C 0.719 177.262 176.600 -0.096 0.000 1.030 106 E CA 0.210 56.522 56.400 -0.146 0.000 0.934 106 E CB 0.427 30.072 29.700 -0.091 0.000 0.943 106 E HN 0.832 nan 8.360 nan 0.000 0.444 107 G N 1.552 110.331 108.800 -0.034 0.000 2.267 107 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 107 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 107 G C 0.455 175.377 174.900 0.038 0.000 0.998 107 G CA 0.274 45.375 45.100 0.002 0.000 0.620 107 G HN 1.319 nan 8.290 nan 0.000 0.529 108 V N -0.900 119.045 119.914 0.051 0.000 2.843 108 V HA 0.613 4.733 4.120 0.000 0.000 0.305 108 V C 0.437 176.645 176.094 0.191 0.000 1.065 108 V CA -0.241 62.141 62.300 0.137 0.000 1.116 108 V CB 1.287 33.242 31.823 0.219 0.000 0.968 108 V HN 0.371 nan 8.190 nan 0.000 0.487 109 E N 3.280 123.575 120.200 0.158 0.000 2.289 109 E HA 0.542 4.892 4.350 0.000 0.000 0.278 109 E C -0.919 175.806 176.600 0.209 0.000 1.032 109 E CA -0.172 56.297 56.400 0.114 0.000 0.854 109 E CB 1.090 30.818 29.700 0.046 0.000 1.046 109 E HN 0.858 nan 8.360 nan 0.000 0.409 110 Y N 0.221 120.547 120.300 0.044 0.000 2.625 110 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 110 Y C -1.015 174.887 175.900 0.002 0.000 1.123 110 Y CA -1.367 56.752 58.100 0.032 0.000 1.046 110 Y CB 1.198 39.697 38.460 0.064 0.000 1.299 110 Y HN 0.272 nan 8.280 nan 0.000 0.464 111 R N 1.494 122.049 120.500 0.092 0.000 2.854 111 R HA 0.719 5.060 4.340 0.000 0.000 0.271 111 R C -1.648 174.703 176.300 0.085 0.000 0.994 111 R CA -1.091 54.987 56.100 -0.037 0.000 0.945 111 R CB 2.758 32.994 30.300 -0.107 0.000 1.194 111 R HN 0.718 nan 8.270 nan 0.000 0.476 112 I N 1.437 121.996 120.570 -0.019 0.000 2.354 112 I HA 0.286 4.457 4.170 0.000 0.000 0.292 112 I C -0.153 175.858 176.117 -0.175 0.000 0.989 112 I CA -0.468 60.819 61.300 -0.022 0.000 1.188 112 I CB 1.572 39.611 38.000 0.066 0.000 1.342 112 I HN 0.299 nan 8.210 nan 0.000 0.457 113 K N 7.234 127.543 120.400 -0.152 0.000 2.240 113 K HA 0.555 4.876 4.320 0.000 0.000 0.271 113 K C -1.110 175.421 176.600 -0.115 0.000 1.018 113 K CA -0.535 55.658 56.287 -0.157 0.000 0.874 113 K CB 0.933 33.352 32.500 -0.136 0.000 1.098 113 K HN 0.479 nan 8.250 nan 0.000 0.458 114 I N 3.020 123.573 120.570 -0.027 0.000 2.378 114 I HA 0.220 4.391 4.170 0.000 0.000 0.291 114 I C -0.306 175.872 176.117 0.102 0.000 0.992 114 I CA -0.617 60.680 61.300 -0.005 0.000 1.154 114 I CB 1.676 39.693 38.000 0.029 0.000 1.315 114 I HN 0.570 nan 8.210 nan 0.000 0.448 115 S N 6.793 122.488 115.700 -0.008 0.000 2.509 115 S HA 0.843 5.313 4.470 0.000 0.000 0.297 115 S C -0.576 174.075 174.600 0.084 0.000 1.118 115 S CA -0.516 57.686 58.200 0.003 0.000 1.074 115 S CB 1.587 64.732 63.200 -0.091 0.000 1.038 115 S HN 0.502 nan 8.310 nan 0.000 0.498 116 F N -0.330 119.589 119.950 -0.051 0.000 2.713 116 F HA 0.741 5.268 4.527 0.000 0.000 0.311 116 F C -1.213 174.643 175.800 0.094 0.000 1.141 116 F CA -1.261 56.721 58.000 -0.030 0.000 0.939 116 F CB 1.167 40.141 39.000 -0.042 0.000 1.325 116 F HN 0.254 nan 8.300 nan 0.000 0.453 117 R N 1.436 122.090 120.500 0.257 0.000 2.686 117 R HA 0.744 5.084 4.340 0.000 0.000 0.286 117 R C -1.774 174.715 176.300 0.315 0.000 0.969 117 R CA -1.136 55.071 56.100 0.178 0.000 0.898 117 R CB 2.534 32.874 30.300 0.068 0.000 1.183 117 R HN 0.642 nan 8.270 nan 0.000 0.456 118 V N 3.031 123.143 119.914 0.331 0.000 2.417 118 V HA 0.248 4.368 4.120 0.000 0.000 0.291 118 V C 0.513 176.719 176.094 0.187 0.000 1.024 118 V CA -0.639 61.828 62.300 0.280 0.000 0.861 118 V CB 1.651 33.673 31.823 0.332 0.000 0.985 118 V HN 0.673 nan 8.190 nan 0.000 0.436 119 N N 2.771 121.553 118.700 0.137 0.000 2.432 119 N HA 0.113 4.853 4.740 0.000 0.000 0.174 119 N C 1.490 177.051 175.510 0.084 0.000 1.037 119 N CA 0.506 53.615 53.050 0.098 0.000 0.892 119 N CB 0.652 39.189 38.487 0.083 0.000 1.049 119 N HN 0.630 nan 8.380 nan 0.000 0.442 120 R N 0.018 120.570 120.500 0.087 0.000 2.663 120 R HA 0.105 4.445 4.340 0.000 0.000 0.199 120 R C -0.445 175.896 176.300 0.069 0.000 0.870 120 R CA 0.309 56.452 56.100 0.070 0.000 1.040 120 R CB 0.938 31.276 30.300 0.065 0.000 1.524 120 R HN 0.200 nan 8.270 nan 0.000 0.643 121 E N -0.020 120.226 120.200 0.078 0.000 2.456 121 E HA 0.194 4.544 4.350 0.000 0.000 0.278 121 E C -0.902 175.745 176.600 0.077 0.000 1.034 121 E CA -0.860 55.583 56.400 0.071 0.000 0.846 121 E CB 1.022 30.756 29.700 0.057 0.000 1.460 121 E HN -0.015 nan 8.360 nan 0.000 0.463 122 I N 1.372 121.978 120.570 0.061 0.000 2.668 122 I HA -0.001 4.169 4.170 0.000 0.000 0.285 122 I C 0.180 176.321 176.117 0.039 0.000 1.168 122 I CA -0.043 61.285 61.300 0.047 0.000 1.424 122 I CB 0.640 38.652 38.000 0.021 0.000 1.377 122 I HN 0.239 nan 8.210 nan 0.000 0.560 123 V N 7.055 126.988 119.914 0.033 0.000 2.370 123 V HA 0.337 4.457 4.120 0.000 0.000 0.279 123 V C 0.032 176.107 176.094 -0.031 0.000 1.029 123 V CA 0.019 62.326 62.300 0.011 0.000 0.870 123 V CB 1.694 33.502 31.823 -0.025 0.000 0.984 123 V HN 0.767 nan 8.190 nan 0.000 0.451 124 S N 4.989 120.673 115.700 -0.028 0.000 2.437 124 S HA 0.630 5.100 4.470 0.000 0.000 0.305 124 S C 0.666 175.224 174.600 -0.071 0.000 1.109 124 S CA 0.325 58.489 58.200 -0.059 0.000 1.099 124 S CB 0.876 64.056 63.200 -0.034 0.000 1.004 124 S HN 2.274 nan 8.310 nan 0.000 0.475 125 G N 5.404 114.140 108.800 -0.107 0.000 2.338 125 G HA2 -0.206 3.754 3.960 0.000 0.000 0.296 125 G HA3 -0.206 3.754 3.960 0.000 0.000 0.296 125 G C 0.178 174.996 174.900 -0.137 0.000 1.040 125 G CA 0.106 45.142 45.100 -0.108 0.000 1.004 125 G HN 0.662 nan 8.290 nan 0.000 0.509 126 M N -0.404 119.082 119.600 -0.190 0.000 2.249 126 M HA 0.244 4.724 4.480 0.000 0.000 0.340 126 M C 0.601 176.666 176.300 -0.390 0.000 1.166 126 M CA 0.869 55.968 55.300 -0.335 0.000 1.115 126 M CB 1.043 33.352 32.600 -0.484 0.000 1.606 126 M HN 0.441 nan 8.290 nan 0.000 0.448 127 K N 2.904 123.037 120.400 -0.444 0.000 2.498 127 K HA 0.335 4.655 4.320 0.000 0.000 0.254 127 K C -2.134 174.290 176.600 -0.294 0.000 0.933 127 K CA -0.671 55.438 56.287 -0.297 0.000 0.806 127 K CB 2.098 34.502 32.500 -0.159 0.000 1.301 127 K HN 0.551 nan 8.250 nan 0.000 0.432 128 Y N 4.829 125.009 120.300 -0.199 0.000 2.331 128 Y HA 0.525 5.076 4.550 0.000 0.000 0.338 128 Y C -1.275 174.716 175.900 0.153 0.000 0.992 128 Y CA -0.905 57.254 58.100 0.099 0.000 1.121 128 Y CB 0.821 39.506 38.460 0.374 0.000 1.184 128 Y HN 0.479 nan 8.280 nan 0.000 0.469 129 I N 6.042 126.284 120.570 -0.546 0.000 2.465 129 I HA 0.367 4.537 4.170 0.000 0.000 0.291 129 I C -0.891 174.731 176.117 -0.825 0.000 1.014 129 I CA -0.768 60.178 61.300 -0.590 0.000 1.093 129 I CB 2.094 39.851 38.000 -0.405 0.000 1.267 129 I HN 0.532 nan 8.210 nan 0.000 0.431 130 Q N 5.207 124.615 119.800 -0.653 0.000 2.325 130 Q HA 0.384 4.724 4.340 0.000 0.000 0.270 130 Q C -1.437 174.324 176.000 -0.399 0.000 1.020 130 Q CA -0.752 54.782 55.803 -0.448 0.000 0.785 130 Q CB 1.295 29.964 28.738 -0.115 0.000 1.259 130 Q HN 0.564 nan 8.270 nan 0.000 0.452 131 H N 2.571 121.592 119.070 -0.083 0.000 2.556 131 H HA 0.325 4.881 4.556 0.000 0.000 0.310 131 H C -0.758 174.596 175.328 0.044 0.000 1.057 131 H CA -0.279 55.759 56.048 -0.016 0.000 1.264 131 H CB 1.429 31.184 29.762 -0.011 0.000 1.404 131 H HN 0.473 nan 8.280 nan 0.000 0.462 132 T N 4.961 119.616 114.554 0.169 0.000 2.807 132 T HA 0.453 4.803 4.350 0.000 0.000 0.279 132 T C -0.462 174.379 174.700 0.235 0.000 0.993 132 T CA -0.685 61.485 62.100 0.117 0.000 0.970 132 T CB 0.799 69.707 68.868 0.067 0.000 0.950 132 T HN 0.577 nan 8.240 nan 0.000 0.441 133 Y N 0.474 120.787 120.300 0.022 0.000 2.677 133 Y HA 0.853 5.403 4.550 0.000 0.000 0.334 133 Y C -1.000 174.865 175.900 -0.057 0.000 1.154 133 Y CA -1.881 56.217 58.100 -0.003 0.000 1.070 133 Y CB 1.444 39.888 38.460 -0.028 0.000 1.294 133 Y HN 0.610 nan 8.280 nan 0.000 0.475 134 R N -0.417 120.069 120.500 -0.023 0.000 2.585 134 R HA 0.492 4.832 4.340 0.000 0.000 0.288 134 R C -0.881 175.378 176.300 -0.068 0.000 1.194 134 R CA -0.300 55.663 56.100 -0.228 0.000 1.006 134 R CB 0.574 30.533 30.300 -0.568 0.000 1.229 134 R HN 1.354 nan 8.270 nan 0.000 0.412 135 T N -0.956 113.596 114.554 -0.004 0.000 4.385 135 T HA -0.125 4.226 4.350 0.000 0.000 0.330 135 T C 0.720 175.461 174.700 0.068 0.000 0.771 135 T CA 0.599 62.714 62.100 0.025 0.000 1.973 135 T CB -2.574 66.275 68.868 -0.032 0.000 1.908 135 T HN 2.461 nan 8.240 nan 0.000 0.933 136 G N -0.450 108.448 108.800 0.163 0.000 3.265 136 G HA2 0.258 4.218 3.960 0.000 0.000 0.488 136 G HA3 0.258 4.218 3.960 0.000 0.000 0.488 136 G C 0.778 175.664 174.900 -0.023 0.000 0.742 136 G CA 0.375 45.488 45.100 0.023 0.000 0.841 136 G HN 2.714 nan 8.290 nan 0.000 0.457 137 V N 1.957 121.823 119.914 -0.081 0.000 3.796 137 V HA 0.013 4.133 4.120 0.000 0.000 0.495 137 V C 1.009 177.094 176.094 -0.015 0.000 0.682 137 V CA 2.432 64.695 62.300 -0.062 0.000 1.997 137 V CB -1.381 30.401 31.823 -0.068 0.000 2.406 137 V HN 2.689 nan 8.190 nan 0.000 0.506 138 T N 5.262 119.820 114.554 0.005 0.000 2.914 138 T HA 0.783 5.133 4.350 0.000 0.000 0.313 138 T C 0.686 175.431 174.700 0.074 0.000 1.137 138 T CA -0.088 62.018 62.100 0.010 0.000 0.946 138 T CB 1.050 69.930 68.868 0.021 0.000 1.558 138 T HN 2.150 nan 8.240 nan 0.000 0.565 139 I N 2.431 123.077 120.570 0.126 0.000 5.838 139 I HA -0.077 4.094 4.170 0.000 0.000 0.126 139 I C -1.456 174.704 176.117 0.073 0.000 1.817 139 I CA -0.190 61.159 61.300 0.081 0.000 2.037 139 I CB -1.245 36.728 38.000 -0.044 0.000 3.399 139 I HN 1.122 nan 8.210 nan 0.000 0.169 140 D N 3.486 123.948 120.400 0.104 0.000 2.350 140 D HA 0.642 5.283 4.640 0.000 0.000 0.245 140 D C -0.100 176.256 176.300 0.093 0.000 1.036 140 D CA -0.201 53.847 54.000 0.080 0.000 0.848 140 D CB 2.341 43.176 40.800 0.060 0.000 1.307 140 D HN 0.330 nan 8.370 nan 0.000 0.469 141 T N -0.372 114.225 114.554 0.072 0.000 2.807 141 T HA 0.588 4.938 4.350 0.000 0.000 0.279 141 T C -0.629 174.028 174.700 -0.070 0.000 0.993 141 T CA -0.378 61.744 62.100 0.036 0.000 0.970 141 T CB 1.232 70.215 68.868 0.192 0.000 0.950 141 T HN 0.354 nan 8.240 nan 0.000 0.441 142 T N 3.916 118.376 114.554 -0.156 0.000 2.912 142 T HA 0.680 5.030 4.350 0.000 0.000 0.288 142 T C -1.121 173.345 174.700 -0.391 0.000 1.030 142 T CA -0.684 61.267 62.100 -0.248 0.000 1.020 142 T CB 1.355 70.116 68.868 -0.178 0.000 1.056 142 T HN 0.937 nan 8.240 nan 0.000 0.480 143 D N -0.111 119.979 120.400 -0.517 0.000 2.756 143 D HA 0.575 5.216 4.640 0.000 0.000 0.226 143 D C -1.731 174.236 176.300 -0.555 0.000 1.186 143 D CA -0.718 53.023 54.000 -0.430 0.000 0.845 143 D CB 1.105 41.766 40.800 -0.232 0.000 1.610 143 D HN 0.454 nan 8.370 nan 0.000 0.465 144 Y N 0.290 120.649 120.300 0.099 0.000 2.457 144 Y HA 0.284 4.834 4.550 0.000 0.000 0.343 144 Y C 0.110 176.043 175.900 0.055 0.000 0.994 144 Y CA -1.356 56.852 58.100 0.180 0.000 1.031 144 Y CB 2.182 40.914 38.460 0.453 0.000 1.246 144 Y HN 0.404 nan 8.280 nan 0.000 0.449 145 M N 3.577 123.281 119.600 0.174 0.000 2.246 145 M HA 0.159 4.639 4.480 0.000 0.000 0.350 145 M C -0.677 175.590 176.300 -0.054 0.000 1.406 145 M CA 0.388 55.705 55.300 0.027 0.000 1.089 145 M CB 0.787 33.414 32.600 0.045 0.000 1.782 145 M HN 0.790 nan 8.290 nan 0.000 0.457 146 V N 4.450 124.183 119.914 -0.302 0.000 2.672 146 V HA 0.391 4.511 4.120 0.000 0.000 0.242 146 V C 1.096 177.203 176.094 0.022 0.000 1.059 146 V CA 1.156 63.146 62.300 -0.515 0.000 1.081 146 V CB -0.191 31.107 31.823 -0.876 0.000 0.752 146 V HN 1.154 nan 8.190 nan 0.000 0.472 147 G N -0.041 108.736 108.800 -0.038 0.000 2.362 147 G HA2 -0.017 3.943 3.960 0.000 0.000 0.517 147 G HA3 -0.017 3.943 3.960 0.000 0.000 0.517 147 G C -0.670 174.031 174.900 -0.330 0.000 1.256 147 G CA -0.212 44.817 45.100 -0.118 0.000 1.027 147 G HN 0.333 nan 8.290 nan 0.000 0.491 148 S N -0.274 115.006 115.700 -0.700 0.000 2.473 148 S HA 0.822 5.293 4.470 0.000 0.000 0.307 148 S C -1.407 172.609 174.600 -0.973 0.000 1.094 148 S CA -0.413 57.434 58.200 -0.588 0.000 1.070 148 S CB 1.467 64.483 63.200 -0.306 0.000 1.019 148 S HN 0.649 nan 8.310 nan 0.000 0.480 149 Y N 0.109 120.365 120.300 -0.073 0.000 2.504 149 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 149 Y C 0.620 176.520 175.900 -0.001 0.000 1.023 149 Y CA -0.921 57.124 58.100 -0.090 0.000 1.020 149 Y CB 1.641 39.865 38.460 -0.394 0.000 1.282 149 Y HN 0.800 nan 8.280 nan 0.000 0.454 150 G N 1.582 110.510 108.800 0.212 0.000 2.522 150 G HA2 0.588 4.548 3.960 0.000 0.000 0.304 150 G HA3 0.588 4.548 3.960 0.000 0.000 0.304 150 G C -2.844 172.212 174.900 0.259 0.000 1.210 150 G CA -1.931 43.280 45.100 0.185 0.000 0.960 150 G HN 0.319 nan 8.290 nan 0.000 0.497 151 P HA 0.257 nan 4.420 nan 0.000 0.271 151 P C -0.538 176.853 177.300 0.153 0.000 1.216 151 P CA 0.026 63.232 63.100 0.177 0.000 0.776 151 P CB 0.990 32.757 31.700 0.112 0.000 0.881 152 R N 0.396 120.965 120.500 0.115 0.000 2.728 152 R HA 0.681 5.021 4.340 0.000 0.000 0.274 152 R C 0.145 176.414 176.300 -0.051 0.000 1.030 152 R CA -0.901 55.202 56.100 0.006 0.000 0.876 152 R CB 0.172 30.435 30.300 -0.062 0.000 1.259 152 R HN 0.182 nan 8.270 nan 0.000 0.468 153 A N 0.410 123.185 122.820 -0.075 0.000 1.929 153 A HA -0.043 4.277 4.320 0.000 0.000 0.216 153 A C 0.698 178.197 177.584 -0.142 0.000 1.176 153 A CA 1.093 53.082 52.037 -0.081 0.000 0.628 153 A CB -0.416 18.547 19.000 -0.063 0.000 0.816 153 A HN 0.698 nan 8.150 nan 0.000 0.444 154 E N 0.768 120.838 120.200 -0.216 0.000 2.354 154 E HA 0.192 4.542 4.350 0.000 0.000 0.269 154 E C -0.289 176.059 176.600 -0.421 0.000 1.036 154 E CA -0.396 55.840 56.400 -0.274 0.000 0.876 154 E CB 0.451 29.993 29.700 -0.263 0.000 1.009 154 E HN 0.450 nan 8.360 nan 0.000 0.416 155 E N 2.673 122.674 120.200 -0.330 0.000 2.413 155 E HA -0.033 4.317 4.350 0.000 0.000 0.263 155 E C -1.318 174.971 176.600 -0.519 0.000 1.015 155 E CA 0.101 56.292 56.400 -0.348 0.000 0.916 155 E CB 0.433 29.999 29.700 -0.223 0.000 0.947 155 E HN 0.321 nan 8.360 nan 0.000 0.440 156 Y N 2.066 122.018 120.300 -0.580 0.000 2.334 156 Y HA 0.277 4.828 4.550 0.000 0.000 0.328 156 Y C -0.002 175.552 175.900 -0.577 0.000 1.130 156 Y CA -0.426 57.231 58.100 -0.739 0.000 1.163 156 Y CB 1.534 39.092 38.460 -1.503 0.000 1.207 156 Y HN 0.443 nan 8.280 nan 0.000 0.471 157 E N 3.033 123.157 120.200 -0.126 0.000 2.191 157 E HA 0.250 4.600 4.350 0.000 0.000 0.263 157 E C -1.684 175.008 176.600 0.153 0.000 0.881 157 E CA -0.745 55.655 56.400 -0.001 0.000 0.757 157 E CB 1.814 31.484 29.700 -0.050 0.000 1.147 157 E HN 0.402 nan 8.360 nan 0.000 0.414 158 F N 3.983 124.009 119.950 0.127 0.000 2.436 158 F HA 0.471 4.998 4.527 0.000 0.000 0.340 158 F C -1.473 174.346 175.800 0.032 0.000 1.113 158 F CA -0.861 57.224 58.000 0.141 0.000 1.022 158 F CB 0.622 39.792 39.000 0.284 0.000 1.128 158 F HN 0.330 nan 8.300 nan 0.000 0.466 159 L N 5.754 126.487 121.223 -0.818 0.000 2.333 159 L HA 0.388 4.728 4.340 0.000 0.000 0.280 159 L C 0.095 176.261 176.870 -1.174 0.000 1.004 159 L CA -0.888 53.467 54.840 -0.808 0.000 0.820 159 L CB 2.076 43.907 42.059 -0.379 0.000 1.247 159 L HN 0.806 nan 8.230 nan 0.000 0.416 160 T N 0.999 114.952 114.554 -1.002 0.000 2.900 160 T HA 0.272 4.623 4.350 0.000 0.000 0.307 160 T C -2.307 172.134 174.700 -0.431 0.000 1.065 160 T CA -1.271 60.364 62.100 -0.774 0.000 1.105 160 T CB 0.482 68.903 68.868 -0.745 0.000 0.979 160 T HN 0.286 nan 8.240 nan 0.000 0.544 161 P HA 0.168 nan 4.420 nan 0.000 0.272 161 P C -0.058 177.164 177.300 -0.130 0.000 1.230 161 P CA -0.571 62.459 63.100 -0.116 0.000 0.788 161 P CB 0.326 32.035 31.700 0.015 0.000 0.949 162 V N 2.098 121.949 119.914 -0.105 0.000 2.694 162 V HA -0.041 4.080 4.120 0.000 0.000 0.306 162 V C 1.090 177.100 176.094 -0.140 0.000 1.054 162 V CA 0.835 63.057 62.300 -0.130 0.000 1.161 162 V CB -0.792 30.983 31.823 -0.079 0.000 0.916 162 V HN 0.719 nan 8.190 nan 0.000 0.490 163 E N 3.742 123.783 120.200 -0.266 0.000 2.410 163 E HA 0.696 5.047 4.350 0.000 0.000 0.269 163 E C -1.194 175.240 176.600 -0.277 0.000 0.937 163 E CA -1.114 55.136 56.400 -0.249 0.000 0.793 163 E CB 2.270 31.805 29.700 -0.275 0.000 1.314 163 E HN 0.601 nan 8.360 nan 0.000 0.447 164 E N 0.126 120.246 120.200 -0.133 0.000 2.191 164 E HA 0.488 4.838 4.350 0.000 0.000 0.274 164 E C -0.822 175.809 176.600 0.052 0.000 0.948 164 E CA -1.065 55.319 56.400 -0.027 0.000 0.802 164 E CB 1.966 31.665 29.700 -0.000 0.000 1.137 164 E HN 0.603 nan 8.360 nan 0.000 0.397 165 A N 4.040 126.966 122.820 0.176 0.000 2.386 165 A HA 0.320 4.640 4.320 0.000 0.000 0.248 165 A C -2.206 175.395 177.584 0.029 0.000 1.082 165 A CA -1.079 51.060 52.037 0.170 0.000 0.789 165 A CB -0.318 18.756 19.000 0.124 0.000 1.025 165 A HN 0.323 nan 8.150 nan 0.000 0.490 166 P HA 0.148 nan 4.420 nan 0.000 0.267 166 P C -0.537 176.763 177.300 -0.001 0.000 1.201 166 P CA 0.329 63.414 63.100 -0.025 0.000 0.775 166 P CB 0.351 32.025 31.700 -0.043 0.000 0.854 167 K N 1.139 121.548 120.400 0.015 0.000 2.468 167 K HA 0.653 4.974 4.320 0.000 0.000 0.252 167 K C -0.795 175.816 176.600 0.018 0.000 0.932 167 K CA -0.404 55.889 56.287 0.009 0.000 0.794 167 K CB 1.557 34.061 32.500 0.006 0.000 1.241 167 K HN 0.749 nan 8.250 nan 0.000 0.428 168 G N 2.233 111.040 108.800 0.011 0.000 2.617 168 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 168 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 168 G C 0.051 174.960 174.900 0.016 0.000 1.214 168 G CA -0.256 44.852 45.100 0.013 0.000 0.796 168 G HN 0.701 nan 8.290 nan 0.000 0.654 169 M N 0.063 119.670 119.600 0.010 0.000 2.659 169 M HA 0.405 4.886 4.480 0.000 0.000 0.243 169 M C 1.370 177.678 176.300 0.013 0.000 1.111 169 M CA 1.180 56.485 55.300 0.009 0.000 1.070 169 M CB -0.051 32.551 32.600 0.003 0.000 1.525 169 M HN 0.303 nan 8.290 nan 0.000 0.517 170 L N 0.108 121.342 121.223 0.019 0.000 2.607 170 L HA 0.423 4.763 4.340 0.000 0.000 0.228 170 L C 1.917 178.808 176.870 0.034 0.000 1.123 170 L CA 0.548 55.398 54.840 0.018 0.000 0.890 170 L CB -0.910 41.158 42.059 0.016 0.000 1.103 170 L HN 0.535 nan 8.230 nan 0.000 0.468 171 A N -1.224 121.633 122.820 0.061 0.000 2.324 171 A HA 0.192 4.512 4.320 0.000 0.000 0.220 171 A C 1.325 179.022 177.584 0.188 0.000 1.209 171 A CA -0.268 51.849 52.037 0.134 0.000 0.918 171 A CB 0.154 19.226 19.000 0.120 0.000 0.959 171 A HN 0.163 nan 8.150 nan 0.000 0.507 172 R N -0.618 119.940 120.500 0.098 0.000 2.801 172 R HA 0.462 4.802 4.340 0.000 0.000 0.273 172 R C 0.923 177.267 176.300 0.073 0.000 1.080 172 R CA 1.156 57.310 56.100 0.090 0.000 1.197 172 R CB 0.119 30.437 30.300 0.030 0.000 1.109 172 R HN 0.669 nan 8.270 nan 0.000 0.535 173 G N -0.372 108.466 108.800 0.064 0.000 2.466 173 G HA2 -0.198 3.763 3.960 0.000 0.000 0.316 173 G HA3 -0.198 3.763 3.960 0.000 0.000 0.316 173 G C -0.961 173.940 174.900 0.002 0.000 1.270 173 G CA -0.334 44.761 45.100 -0.008 0.000 0.982 173 G HN 0.582 nan 8.290 nan 0.000 0.506 174 S N -0.749 114.887 115.700 -0.106 0.000 2.562 174 S HA 0.744 5.214 4.470 0.000 0.000 0.275 174 S C -0.810 173.620 174.600 -0.282 0.000 1.281 174 S CA -0.326 57.820 58.200 -0.090 0.000 1.045 174 S CB 0.413 63.553 63.200 -0.099 0.000 0.962 174 S HN 0.718 nan 8.310 nan 0.000 0.503 175 Y N 1.713 121.915 120.300 -0.164 0.000 2.409 175 Y HA 0.445 4.995 4.550 0.001 0.000 0.343 175 Y C 0.445 176.110 175.900 -0.391 0.000 0.973 175 Y CA -0.704 57.246 58.100 -0.250 0.000 1.064 175 Y CB 2.119 40.458 38.460 -0.202 0.000 1.207 175 Y HN 0.547 nan 8.280 nan 0.000 0.452 176 S N 3.674 119.068 115.700 -0.509 0.000 2.489 176 S HA 0.685 5.156 4.470 0.000 0.000 0.291 176 S C -0.814 173.407 174.600 -0.631 0.000 1.151 176 S CA -0.541 57.251 58.200 -0.680 0.000 1.082 176 S CB 0.603 63.156 63.200 -1.078 0.000 1.019 176 S HN 0.396 nan 8.310 nan 0.000 0.492 177 I N 2.885 123.087 120.570 -0.614 0.000 2.436 177 I HA 0.405 4.575 4.170 0.000 0.000 0.289 177 I C -0.311 175.606 176.117 -0.335 0.000 1.010 177 I CA -0.644 60.317 61.300 -0.564 0.000 1.098 177 I CB 1.579 38.947 38.000 -1.053 0.000 1.266 177 I HN 0.257 nan 8.210 nan 0.000 0.434 178 K N 4.681 125.039 120.400 -0.070 0.000 2.281 178 K HA 0.553 4.874 4.320 0.000 0.000 0.272 178 K C -0.869 175.649 176.600 -0.136 0.000 1.048 178 K CA -0.159 56.126 56.287 -0.005 0.000 0.898 178 K CB 0.946 33.539 32.500 0.154 0.000 1.128 178 K HN 0.585 nan 8.250 nan 0.000 0.460 179 S N 3.985 119.470 115.700 -0.358 0.000 2.608 179 S HA 0.659 5.130 4.470 0.000 0.000 0.291 179 S C -0.772 173.391 174.600 -0.728 0.000 1.146 179 S CA -0.808 57.002 58.200 -0.650 0.000 1.043 179 S CB 0.976 63.602 63.200 -0.957 0.000 1.037 179 S HN 0.563 nan 8.310 nan 0.000 0.520 180 R N 0.689 120.914 120.500 -0.458 0.000 2.566 180 R HA 0.367 4.708 4.340 0.000 0.000 0.271 180 R C -1.851 174.619 176.300 0.283 0.000 1.071 180 R CA -0.381 55.689 56.100 -0.050 0.000 0.915 180 R CB 1.639 31.918 30.300 -0.035 0.000 1.228 180 R HN 0.564 nan 8.270 nan 0.000 0.449 181 F N 1.223 121.327 119.950 0.257 0.000 2.444 181 F HA 0.492 5.019 4.527 0.000 0.000 0.342 181 F C 0.417 176.345 175.800 0.212 0.000 1.121 181 F CA -0.128 58.037 58.000 0.275 0.000 0.997 181 F CB 2.127 41.337 39.000 0.350 0.000 1.130 181 F HN 0.412 nan 8.300 nan 0.000 0.454 182 T N 2.400 116.994 114.554 0.068 0.000 2.654 182 T HA 0.495 4.845 4.350 0.000 0.000 0.289 182 T C -1.708 172.994 174.700 0.003 0.000 1.062 182 T CA -0.432 61.701 62.100 0.056 0.000 1.041 182 T CB 1.499 70.365 68.868 -0.004 0.000 1.417 182 T HN 0.708 nan 8.240 nan 0.000 0.510 183 D N -0.746 119.653 120.400 -0.002 0.000 2.825 183 D HA 0.268 4.908 4.640 0.000 0.000 0.327 183 D C 0.165 176.448 176.300 -0.028 0.000 1.277 183 D CA -0.292 53.703 54.000 -0.008 0.000 0.950 183 D CB -0.078 40.790 40.800 0.114 0.000 1.438 183 D HN 0.538 nan 8.370 nan 0.000 0.526 184 D N -0.969 119.414 120.400 -0.028 0.000 2.350 184 D HA -0.121 4.519 4.640 0.000 0.000 0.216 184 D C 0.346 176.633 176.300 -0.021 0.000 0.968 184 D CA 0.806 54.788 54.000 -0.030 0.000 0.894 184 D CB -0.270 40.510 40.800 -0.033 0.000 0.909 184 D HN 0.291 nan 8.370 nan 0.000 0.520 185 D N 0.562 120.954 120.400 -0.013 0.000 2.340 185 D HA 0.001 4.642 4.640 0.000 0.000 0.220 185 D C 0.444 176.725 176.300 -0.031 0.000 1.039 185 D CA 0.087 54.077 54.000 -0.017 0.000 0.866 185 D CB 0.069 40.863 40.800 -0.009 0.000 0.913 185 D HN 0.287 nan 8.370 nan 0.000 0.523 186 K N 0.066 120.443 120.400 -0.039 0.000 3.129 186 K HA -0.122 4.199 4.320 0.000 0.000 0.273 186 K C -0.348 176.209 176.600 -0.071 0.000 1.123 186 K CA 0.401 56.661 56.287 -0.046 0.000 0.800 186 K CB -2.335 30.147 32.500 -0.031 0.000 1.238 186 K HN 0.124 nan 8.250 nan 0.000 0.492 187 T N 1.394 115.873 114.554 -0.124 0.000 2.916 187 T HA 0.008 4.359 4.350 0.000 0.000 0.303 187 T C 0.214 174.752 174.700 -0.270 0.000 1.025 187 T CA -0.209 61.754 62.100 -0.229 0.000 1.142 187 T CB 0.793 69.432 68.868 -0.381 0.000 0.947 187 T HN 0.104 nan 8.240 nan 0.000 0.544 188 D N 1.290 121.588 120.400 -0.170 0.000 2.435 188 D HA 0.058 4.698 4.640 0.000 0.000 0.230 188 D C 1.164 177.434 176.300 -0.051 0.000 1.215 188 D CA -0.124 53.843 54.000 -0.054 0.000 0.947 188 D CB 0.160 40.970 40.800 0.017 0.000 1.048 188 D HN 0.515 nan 8.370 nan 0.000 0.512 189 H N 2.549 121.726 119.070 0.178 0.000 2.363 189 H HA 0.144 4.700 4.556 0.000 0.000 0.301 189 H C 0.388 175.866 175.328 0.251 0.000 1.074 189 H CA 0.629 56.806 56.048 0.214 0.000 1.354 189 H CB 0.432 30.353 29.762 0.264 0.000 1.397 189 H HN 0.313 nan 8.280 nan 0.000 0.516 190 L N -0.714 120.778 121.223 0.449 0.000 2.724 190 L HA 0.318 4.658 4.340 0.000 0.000 0.258 190 L C -1.315 175.878 176.870 0.540 0.000 0.967 190 L CA -0.348 54.754 54.840 0.438 0.000 0.891 190 L CB 2.268 44.575 42.059 0.414 0.000 1.456 190 L HN -0.167 nan 8.230 nan 0.000 0.416 191 S N 1.897 117.883 115.700 0.476 0.000 2.521 191 S HA 0.868 5.339 4.470 0.000 0.000 0.295 191 S C -1.839 173.083 174.600 0.536 0.000 1.098 191 S CA -0.383 58.037 58.200 0.367 0.000 0.999 191 S CB 1.343 64.667 63.200 0.206 0.000 1.034 191 S HN 0.686 nan 8.310 nan 0.000 0.483 192 W N 1.408 122.870 121.300 0.270 0.000 3.118 192 W HA 0.786 5.446 4.660 0.000 0.000 0.328 192 W C -1.298 175.451 176.519 0.383 0.000 1.239 192 W CA -0.854 56.681 57.345 0.317 0.000 1.176 192 W CB 0.683 30.355 29.460 0.354 0.000 1.433 192 W HN 0.562 nan 8.180 nan 0.000 0.562 193 E N 3.385 123.904 120.200 0.531 0.000 2.185 193 E HA 0.513 4.863 4.350 0.000 0.000 0.261 193 E C -0.725 176.191 176.600 0.528 0.000 0.879 193 E CA -0.592 56.026 56.400 0.363 0.000 0.756 193 E CB 0.978 30.820 29.700 0.236 0.000 1.152 193 E HN 0.562 nan 8.360 nan 0.000 0.416 194 W N 2.715 124.130 121.300 0.192 0.000 3.021 194 W HA 0.655 5.315 4.660 0.001 0.000 0.337 194 W C -1.127 175.391 176.519 -0.002 0.000 1.171 194 W CA -1.042 56.367 57.345 0.107 0.000 1.060 194 W CB 0.312 29.801 29.460 0.047 0.000 1.472 194 W HN 0.303 nan 8.180 nan 0.000 0.594 195 N N 0.791 119.509 118.700 0.030 0.000 2.262 195 N HA 0.632 5.372 4.740 0.000 0.000 0.295 195 N C -1.932 173.554 175.510 -0.040 0.000 1.161 195 N CA -0.593 52.384 53.050 -0.122 0.000 0.767 195 N CB 2.841 41.296 38.487 -0.053 0.000 1.499 195 N HN 0.396 nan 8.380 nan 0.000 0.476 196 L N 0.691 121.886 121.223 -0.047 0.000 2.410 196 L HA 0.525 4.865 4.340 0.000 0.000 0.270 196 L C -0.837 176.097 176.870 0.107 0.000 0.983 196 L CA -0.148 54.736 54.840 0.073 0.000 0.822 196 L CB 1.995 44.051 42.059 -0.005 0.000 1.285 196 L HN 0.473 nan 8.230 nan 0.000 0.409 197 T N 5.863 120.486 114.554 0.115 0.000 2.770 197 T HA 0.578 4.928 4.350 0.000 0.000 0.283 197 T C -0.373 174.369 174.700 0.070 0.000 0.988 197 T CA -0.312 61.849 62.100 0.102 0.000 0.957 197 T CB 0.878 69.791 68.868 0.075 0.000 0.930 197 T HN 0.259 nan 8.240 nan 0.000 0.443 198 I N 3.963 124.588 120.570 0.091 0.000 2.315 198 I HA 0.454 4.624 4.170 0.000 0.000 0.291 198 I C 0.433 176.541 176.117 -0.014 0.000 1.006 198 I CA -0.578 60.732 61.300 0.016 0.000 1.265 198 I CB 0.927 38.961 38.000 0.057 0.000 1.387 198 I HN 0.510 nan 8.210 nan 0.000 0.475 199 K N 4.634 124.976 120.400 -0.097 0.000 2.400 199 K HA 0.431 4.751 4.320 0.000 0.000 0.246 199 K C 0.802 177.315 176.600 -0.145 0.000 0.995 199 K CA -0.963 55.266 56.287 -0.097 0.000 0.840 199 K CB 2.676 35.126 32.500 -0.083 0.000 1.293 199 K HN 0.251 nan 8.250 nan 0.000 0.445 200 K N 0.838 121.180 120.400 -0.096 0.000 2.001 200 K HA -0.134 4.186 4.320 0.000 0.000 0.214 200 K C -0.014 176.503 176.600 -0.140 0.000 1.050 200 K CA 1.936 58.167 56.287 -0.093 0.000 0.934 200 K CB 0.009 32.481 32.500 -0.047 0.000 0.718 200 K HN 0.534 nan 8.250 nan 0.000 0.443 201 D N -2.715 117.610 120.400 -0.126 0.000 2.621 201 D HA 0.250 4.890 4.640 0.000 0.000 0.255 201 D C -0.383 175.814 176.300 -0.173 0.000 1.122 201 D CA -0.574 53.352 54.000 -0.123 0.000 1.096 201 D CB 0.488 41.292 40.800 0.007 0.000 1.282 201 D HN -0.046 nan 8.370 nan 0.000 0.619 202 W N 0.000 121.309 121.300 0.016 0.000 2.388 202 W HA 0.000 4.661 4.660 0.001 0.000 0.303 202 W CA 0.000 57.353 57.345 0.014 0.000 1.226 202 W CB 0.000 29.464 29.460 0.007 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535