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 1yax_1_D DATA FIRST_RESID 45 DATA SEQUENCE DKTTFRLLRG ESNLFYTLAK WENNKISVEL XXXXXXXXPT MTLIYDETGK DATA SEQUENCE LLWTQRNIPW LIKSIQPEWL KTNGFHEIET NVDATSTLLS EDHSAQEKLK DATA SEQUENCE EVREDDDDAE MTHSVAVNIY PATARMPQLT IVVVDTIPIE LK 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.320 176.300 0.033 0.000 2.045 45 D CA 0.000 54.003 54.000 0.005 0.000 0.868 45 D CB 0.000 40.804 40.800 0.007 0.000 0.688 46 K N -0.355 120.074 120.400 0.048 0.000 2.262 46 K HA 0.276 4.596 4.320 0.001 0.000 0.200 46 K C 2.041 178.726 176.600 0.142 0.000 1.058 46 K CA 1.667 58.007 56.287 0.088 0.000 0.974 46 K CB -1.258 31.272 32.500 0.049 0.000 0.910 46 K HN 0.432 nan 8.250 nan 0.000 0.484 47 T N 0.042 114.650 114.554 0.091 0.000 2.777 47 T HA -0.149 4.201 4.350 0.001 0.000 0.266 47 T C 2.182 176.931 174.700 0.081 0.000 1.040 47 T CA 2.589 64.735 62.100 0.077 0.000 1.141 47 T CB -0.475 68.423 68.868 0.049 0.000 0.868 47 T HN 0.555 nan 8.240 nan 0.000 0.444 48 T N 0.101 114.709 114.554 0.089 0.000 2.951 48 T HA -0.023 4.327 4.350 0.001 0.000 0.268 48 T C 1.527 176.290 174.700 0.104 0.000 1.073 48 T CA 1.121 63.270 62.100 0.081 0.000 1.134 48 T CB -0.623 68.287 68.868 0.071 0.000 0.884 48 T HN 0.457 nan 8.240 nan 0.000 0.479 49 F N 2.637 122.593 119.950 0.011 0.000 2.075 49 F HA 0.015 4.542 4.527 0.001 0.000 0.297 49 F C 2.738 178.552 175.800 0.024 0.000 1.113 49 F CA 2.136 60.142 58.000 0.011 0.000 1.218 49 F CB -1.038 37.959 39.000 -0.004 0.000 0.984 49 F HN 0.184 nan 8.300 nan 0.000 0.472 50 R N 0.740 121.186 120.500 -0.091 0.000 2.127 50 R HA -0.065 4.276 4.340 0.001 0.000 0.238 50 R C 2.287 178.494 176.300 -0.155 0.000 1.134 50 R CA 2.224 58.220 56.100 -0.173 0.000 0.975 50 R CB -2.265 28.037 30.300 0.003 0.000 0.865 50 R HN 0.566 nan 8.270 nan 0.000 0.447 51 L N -0.342 120.835 121.223 -0.076 0.000 2.068 51 L HA 0.359 4.700 4.340 0.001 0.000 0.204 51 L C 2.825 179.676 176.870 -0.032 0.000 1.076 51 L CA 1.823 56.647 54.840 -0.028 0.000 0.753 51 L CB -1.033 41.036 42.059 0.017 0.000 0.910 51 L HN 0.448 nan 8.230 nan 0.000 0.439 52 L N -1.015 120.179 121.223 -0.048 0.000 2.131 52 L HA -0.058 4.283 4.340 0.001 0.000 0.206 52 L C 2.940 179.784 176.870 -0.043 0.000 1.087 52 L CA 1.284 56.119 54.840 -0.007 0.000 0.767 52 L CB -0.381 41.696 42.059 0.030 0.000 0.917 52 L HN 0.544 nan 8.230 nan 0.000 0.441 53 R N 0.893 121.262 120.500 -0.219 0.000 2.073 53 R HA -0.043 4.298 4.340 0.001 0.000 0.229 53 R C 2.173 178.405 176.300 -0.113 0.000 1.120 53 R CA 1.528 57.477 56.100 -0.251 0.000 0.967 53 R CB -1.030 28.829 30.300 -0.735 0.000 0.862 53 R HN 0.213 nan 8.270 nan 0.000 0.436 54 G N 0.140 108.860 108.800 -0.133 0.000 2.440 54 G HA2 -0.335 3.626 3.960 0.001 0.000 0.218 54 G HA3 -0.335 3.626 3.960 0.001 0.000 0.218 54 G C 1.424 176.348 174.900 0.041 0.000 1.154 54 G CA 1.049 46.126 45.100 -0.038 0.000 0.767 54 G HN 0.463 nan 8.290 nan 0.000 0.552 55 E N 0.610 120.852 120.200 0.069 0.000 2.051 55 E HA -0.128 4.223 4.350 0.001 0.000 0.192 55 E C 2.709 179.471 176.600 0.270 0.000 0.991 55 E CA 1.491 57.994 56.400 0.172 0.000 0.799 55 E CB -0.568 29.238 29.700 0.178 0.000 0.748 55 E HN 0.288 nan 8.360 nan 0.000 0.449 56 S N -0.285 115.544 115.700 0.215 0.000 2.370 56 S HA -0.161 4.309 4.470 0.001 0.000 0.226 56 S C 1.741 176.506 174.600 0.276 0.000 1.033 56 S CA 1.489 59.848 58.200 0.265 0.000 1.011 56 S CB -0.440 62.914 63.200 0.258 0.000 0.852 56 S HN 0.301 nan 8.310 nan 0.000 0.457 57 N N 1.196 120.045 118.700 0.248 0.000 2.166 57 N HA -0.027 4.713 4.740 0.001 0.000 0.186 57 N C 1.549 177.145 175.510 0.144 0.000 1.019 57 N CA 0.830 54.017 53.050 0.228 0.000 0.856 57 N CB -0.721 37.873 38.487 0.177 0.000 0.993 57 N HN 0.310 nan 8.380 nan 0.000 0.426 58 L N -0.220 121.062 121.223 0.099 0.000 2.083 58 L HA 0.020 4.360 4.340 0.001 0.000 0.209 58 L C 1.656 178.450 176.870 -0.127 0.000 1.083 58 L CA 1.360 56.185 54.840 -0.025 0.000 0.752 58 L CB -0.714 41.308 42.059 -0.061 0.000 0.899 58 L HN 0.037 nan 8.230 nan 0.000 0.433 59 F N -2.540 117.390 119.950 -0.033 0.000 2.367 59 F HA -0.185 4.343 4.527 0.001 0.000 0.298 59 F C 2.304 178.005 175.800 -0.166 0.000 1.094 59 F CA 1.207 59.143 58.000 -0.107 0.000 1.409 59 F CB -0.477 38.481 39.000 -0.069 0.000 1.064 59 F HN 0.110 nan 8.300 nan 0.000 0.528 60 Y N 0.631 120.846 120.300 -0.142 0.000 2.224 60 Y HA -0.259 4.291 4.550 0.001 0.000 0.289 60 Y C 2.419 178.203 175.900 -0.194 0.000 1.146 60 Y CA 2.039 59.944 58.100 -0.325 0.000 1.182 60 Y CB -0.579 37.460 38.460 -0.702 0.000 0.983 60 Y HN -0.086 nan 8.280 nan 0.000 0.524 61 T N 0.903 115.360 114.554 -0.162 0.000 2.746 61 T HA -0.154 4.197 4.350 0.001 0.000 0.267 61 T C 1.739 176.288 174.700 -0.252 0.000 1.039 61 T CA 1.686 63.668 62.100 -0.197 0.000 1.142 61 T CB -0.367 68.446 68.868 -0.093 0.000 0.866 61 T HN 0.310 nan 8.240 nan 0.000 0.444 62 L N 0.499 121.568 121.223 -0.257 0.000 2.554 62 L HA 0.274 4.615 4.340 0.001 0.000 0.226 62 L C 1.233 177.947 176.870 -0.260 0.000 1.137 62 L CA -0.438 54.242 54.840 -0.267 0.000 0.863 62 L CB -0.399 41.444 42.059 -0.360 0.000 0.985 62 L HN 0.127 nan 8.230 nan 0.000 0.451 63 A N 0.844 123.495 122.820 -0.282 0.000 2.363 63 A HA 0.613 4.934 4.320 0.001 0.000 0.270 63 A C 0.160 177.620 177.584 -0.206 0.000 1.121 63 A CA -0.076 51.809 52.037 -0.253 0.000 0.800 63 A CB 0.311 19.168 19.000 -0.240 0.000 1.052 63 A HN 0.182 nan 8.150 nan 0.000 0.493 64 K N 2.353 122.681 120.400 -0.119 0.000 2.422 64 K HA 0.533 4.853 4.320 0.001 0.000 0.251 64 K C -1.107 175.534 176.600 0.068 0.000 0.933 64 K CA -0.454 55.806 56.287 -0.045 0.000 0.798 64 K CB 1.452 33.908 32.500 -0.073 0.000 1.238 64 K HN 0.998 nan 8.250 nan 0.000 0.428 65 W N 4.146 125.389 121.300 -0.094 0.000 2.322 65 W HA 0.403 5.063 4.660 0.001 0.000 0.321 65 W C -1.210 175.283 176.519 -0.043 0.000 0.991 65 W CA -0.271 57.040 57.345 -0.058 0.000 1.448 65 W CB 0.686 30.121 29.460 -0.041 0.000 1.239 65 W HN 0.745 nan 8.180 nan 0.000 0.399 66 E N 2.509 122.547 120.200 -0.270 0.000 2.248 66 E HA 0.162 4.513 4.350 0.001 0.000 0.267 66 E C 0.594 176.996 176.600 -0.329 0.000 0.877 66 E CA 0.095 56.366 56.400 -0.215 0.000 0.759 66 E CB 1.532 31.160 29.700 -0.121 0.000 1.182 66 E HN 0.633 nan 8.360 nan 0.000 0.418 67 N N 0.660 119.218 118.700 -0.236 0.000 2.740 67 N HA -0.353 4.388 4.740 0.001 0.000 0.248 67 N C 0.472 175.784 175.510 -0.330 0.000 1.062 67 N CA 1.984 54.906 53.050 -0.213 0.000 0.704 67 N CB -2.753 35.636 38.487 -0.164 0.000 0.968 67 N HN 1.113 nan 8.380 nan 0.000 0.547 68 N N -3.924 114.496 118.700 -0.467 0.000 2.725 68 N HA 0.376 5.117 4.740 0.001 0.000 0.249 68 N C 0.596 175.503 175.510 -1.004 0.000 1.103 68 N CA 2.761 55.502 53.050 -0.515 0.000 0.707 68 N CB -2.454 35.998 38.487 -0.058 0.000 1.043 68 N HN 2.770 nan 8.380 nan 0.000 0.553 69 K N -0.648 118.907 120.400 -1.410 0.000 2.546 69 K HA 0.877 5.198 4.320 0.001 0.000 0.264 69 K C -0.297 175.802 176.600 -0.835 0.000 0.937 69 K CA 0.072 55.754 56.287 -1.008 0.000 0.833 69 K CB 1.200 33.438 32.500 -0.437 0.000 1.378 69 K HN 1.204 nan 8.250 nan 0.000 0.432 70 I N 1.555 121.892 120.570 -0.388 0.000 2.764 70 I HA 0.572 4.743 4.170 0.001 0.000 0.294 70 I C 0.246 176.302 176.117 -0.101 0.000 1.045 70 I CA 0.248 61.503 61.300 -0.075 0.000 1.340 70 I CB 1.503 39.595 38.000 0.153 0.000 1.436 70 I HN 0.870 nan 8.210 nan 0.000 0.567 71 S N 5.996 121.625 115.700 -0.118 0.000 2.689 71 S HA 0.623 5.093 4.470 0.001 0.000 0.274 71 S C -0.838 173.618 174.600 -0.240 0.000 1.176 71 S CA -0.730 57.384 58.200 -0.144 0.000 1.014 71 S CB 0.809 63.946 63.200 -0.105 0.000 1.071 71 S HN 0.755 nan 8.310 nan 0.000 0.478 72 V N 0.849 120.514 119.914 -0.416 0.000 2.398 72 V HA 0.962 5.082 4.120 0.001 0.000 0.286 72 V C 0.149 176.095 176.094 -0.247 0.000 1.026 72 V CA -0.232 61.772 62.300 -0.493 0.000 0.868 72 V CB 0.898 32.063 31.823 -1.096 0.000 0.982 72 V HN 1.288 nan 8.190 nan 0.000 0.443 73 E N 3.058 123.151 120.200 -0.180 0.000 2.179 73 E HA 0.995 5.346 4.350 0.001 0.000 0.275 73 E C -0.691 175.855 176.600 -0.091 0.000 0.945 73 E CA 0.210 56.554 56.400 -0.092 0.000 0.792 73 E CB 1.481 31.128 29.700 -0.089 0.000 1.125 73 E HN 2.630 nan 8.360 nan 0.000 0.397 84 T N -2.124 112.496 114.554 0.110 0.000 2.865 84 T HA 0.822 5.173 4.350 0.001 0.000 0.294 84 T C -0.688 174.052 174.700 0.066 0.000 1.119 84 T CA -0.740 61.416 62.100 0.094 0.000 1.007 84 T CB 2.456 71.388 68.868 0.107 0.000 1.225 84 T HN 0.214 nan 8.240 nan 0.000 0.515 85 M N 1.605 121.217 119.600 0.021 0.000 2.393 85 M HA 0.481 4.962 4.480 0.001 0.000 0.299 85 M C -1.499 174.752 176.300 -0.083 0.000 1.103 85 M CA -0.224 55.047 55.300 -0.048 0.000 0.910 85 M CB 2.186 34.726 32.600 -0.099 0.000 1.659 85 M HN 0.957 nan 8.290 nan 0.000 0.445 86 T N 5.340 119.788 114.554 -0.177 0.000 2.807 86 T HA 0.734 5.085 4.350 0.001 0.000 0.279 86 T C -0.729 173.891 174.700 -0.133 0.000 0.993 86 T CA -0.427 61.551 62.100 -0.202 0.000 0.970 86 T CB 1.326 69.840 68.868 -0.589 0.000 0.950 86 T HN 0.527 nan 8.240 nan 0.000 0.441 87 L N 3.374 124.578 121.223 -0.032 0.000 2.342 87 L HA 0.696 5.036 4.340 0.001 0.000 0.271 87 L C -0.529 176.385 176.870 0.074 0.000 1.008 87 L CA -0.693 54.120 54.840 -0.043 0.000 0.818 87 L CB 1.606 43.605 42.059 -0.099 0.000 1.296 87 L HN 0.546 nan 8.230 nan 0.000 0.427 88 I N 1.461 122.040 120.570 0.016 0.000 2.498 88 I HA 0.447 4.617 4.170 0.001 0.000 0.290 88 I C -1.081 174.991 176.117 -0.075 0.000 1.032 88 I CA -0.500 60.866 61.300 0.109 0.000 1.073 88 I CB 1.633 39.747 38.000 0.190 0.000 1.251 88 I HN 0.419 nan 8.210 nan 0.000 0.426 89 Y N 3.102 123.485 120.300 0.139 0.000 2.650 89 Y HA 0.447 4.997 4.550 0.001 0.000 0.331 89 Y C 0.048 176.017 175.900 0.116 0.000 1.082 89 Y CA -0.818 57.351 58.100 0.115 0.000 1.171 89 Y CB 0.996 39.508 38.460 0.086 0.000 1.326 89 Y HN 0.542 nan 8.280 nan 0.000 0.513 90 D N -0.684 119.882 120.400 0.277 0.000 2.494 90 D HA 0.299 4.939 4.640 0.001 0.000 0.259 90 D C 0.814 177.197 176.300 0.137 0.000 1.109 90 D CA 0.062 54.166 54.000 0.173 0.000 1.040 90 D CB 0.477 41.368 40.800 0.152 0.000 1.175 90 D HN 0.682 nan 8.370 nan 0.000 0.584 91 E N -0.816 119.432 120.200 0.080 0.000 2.153 91 E HA -0.144 4.207 4.350 0.001 0.000 0.194 91 E C 1.830 178.461 176.600 0.051 0.000 0.988 91 E CA 2.189 58.622 56.400 0.054 0.000 0.811 91 E CB -1.495 28.221 29.700 0.026 0.000 0.746 91 E HN 0.705 nan 8.360 nan 0.000 0.466 92 T N -4.481 110.111 114.554 0.062 0.000 2.995 92 T HA 0.326 4.677 4.350 0.001 0.000 0.269 92 T C 1.954 176.686 174.700 0.053 0.000 1.091 92 T CA 1.339 63.471 62.100 0.053 0.000 1.128 92 T CB 0.225 69.128 68.868 0.058 0.000 0.891 92 T HN 1.467 nan 8.240 nan 0.000 0.492 93 G N 0.219 109.068 108.800 0.082 0.000 2.192 93 G HA2 0.105 4.066 3.960 0.001 0.000 0.193 93 G HA3 0.105 4.066 3.960 0.001 0.000 0.193 93 G C 0.233 175.249 174.900 0.192 0.000 0.999 93 G CA 0.219 45.364 45.100 0.074 0.000 0.659 93 G HN 0.981 nan 8.290 nan 0.000 0.503 94 K N 0.060 120.577 120.400 0.196 0.000 2.295 94 K HA 0.796 5.116 4.320 0.001 0.000 0.270 94 K C 0.155 176.903 176.600 0.246 0.000 1.011 94 K CA 0.117 56.521 56.287 0.196 0.000 0.953 94 K CB 0.926 33.497 32.500 0.118 0.000 0.956 94 K HN 1.282 nan 8.250 nan 0.000 0.477 95 L N 2.842 124.119 121.223 0.089 0.000 2.265 95 L HA 0.346 4.687 4.340 0.001 0.000 0.288 95 L C 0.673 177.476 176.870 -0.112 0.000 1.058 95 L CA -0.089 54.605 54.840 -0.242 0.000 0.809 95 L CB 0.661 42.499 42.059 -0.367 0.000 1.179 95 L HN 0.740 nan 8.230 nan 0.000 0.429 96 L N 4.182 125.364 121.223 -0.068 0.000 2.463 96 L HA 0.290 4.631 4.340 0.001 0.000 0.219 96 L C -0.458 176.499 176.870 0.146 0.000 1.088 96 L CA -0.161 54.722 54.840 0.072 0.000 0.849 96 L CB 0.021 42.182 42.059 0.169 0.000 1.012 96 L HN 0.662 nan 8.230 nan 0.000 0.468 97 W N -0.758 120.451 121.300 -0.152 0.000 3.818 97 W HA 0.404 5.064 4.660 0.000 0.000 0.283 97 W C -1.263 175.142 176.519 -0.190 0.000 1.265 97 W CA -0.551 56.716 57.345 -0.129 0.000 1.226 97 W CB 1.244 30.663 29.460 -0.069 0.000 1.281 97 W HN -0.355 nan 8.180 nan 0.000 0.539 98 T N 3.469 117.417 114.554 -1.010 0.000 2.900 98 T HA 0.155 4.506 4.350 0.001 0.000 0.295 98 T C 0.283 173.998 174.700 -1.642 0.000 1.044 98 T CA -0.303 61.161 62.100 -1.060 0.000 0.995 98 T CB 2.173 70.696 68.868 -0.574 0.000 1.072 98 T HN 0.703 nan 8.240 nan 0.000 0.473 99 Q N 1.529 120.564 119.800 -1.276 0.000 2.364 99 Q HA 0.080 4.420 4.340 0.001 0.000 0.207 99 Q C 1.275 177.015 176.000 -0.435 0.000 0.970 99 Q CA 1.228 56.544 55.803 -0.812 0.000 0.888 99 Q CB 0.045 28.617 28.738 -0.276 0.000 0.951 99 Q HN 0.722 nan 8.270 nan 0.000 0.469 100 R N -0.594 119.654 120.500 -0.419 0.000 3.322 100 R HA 0.632 4.972 4.340 0.001 0.000 0.189 100 R C -0.179 175.949 176.300 -0.287 0.000 1.510 100 R CA 0.328 56.263 56.100 -0.275 0.000 0.827 100 R CB -0.801 29.368 30.300 -0.219 0.000 1.856 100 R HN 0.273 nan 8.270 nan 0.000 0.497 101 N N 0.328 118.892 118.700 -0.226 0.000 2.609 101 N HA 0.414 5.155 4.740 0.001 0.000 0.251 101 N C -1.038 174.364 175.510 -0.180 0.000 1.526 101 N CA -0.089 52.839 53.050 -0.204 0.000 0.931 101 N CB 0.132 38.525 38.487 -0.156 0.000 1.460 101 N HN 0.518 nan 8.380 nan 0.000 0.526 102 I N 1.163 121.586 120.570 -0.245 0.000 2.306 102 I HA 0.359 4.529 4.170 0.001 0.000 0.288 102 I C -1.315 174.607 176.117 -0.324 0.000 1.036 102 I CA -2.075 59.049 61.300 -0.293 0.000 1.221 102 I CB 2.070 39.791 38.000 -0.466 0.000 1.385 102 I HN 0.178 nan 8.210 nan 0.000 0.472 103 P HA -0.153 nan 4.420 nan 0.000 0.217 103 P C 1.564 178.834 177.300 -0.051 0.000 1.151 103 P CA 1.403 64.450 63.100 -0.088 0.000 0.828 103 P CB -0.073 31.624 31.700 -0.005 0.000 0.788 104 W N 0.307 121.578 121.300 -0.048 0.000 2.402 104 W HA -0.018 4.642 4.660 0.000 0.000 0.286 104 W C 1.680 178.170 176.519 -0.048 0.000 1.221 104 W CA 0.035 57.353 57.345 -0.046 0.000 1.257 104 W CB -1.542 27.891 29.460 -0.044 0.000 1.120 104 W HN -0.133 nan 8.180 nan 0.000 0.551 105 L N 1.035 121.748 121.223 -0.850 0.000 2.044 105 L HA -0.167 4.173 4.340 0.001 0.000 0.205 105 L C 2.786 179.479 176.870 -0.295 0.000 1.075 105 L CA 1.399 55.770 54.840 -0.781 0.000 0.747 105 L CB -0.570 40.875 42.059 -1.024 0.000 0.903 105 L HN -0.169 nan 8.230 nan 0.000 0.435 106 I N 0.590 121.006 120.570 -0.257 0.000 2.194 106 I HA -0.385 3.785 4.170 0.001 0.000 0.246 106 I C 3.040 179.124 176.117 -0.056 0.000 1.093 106 I CA 1.930 63.160 61.300 -0.117 0.000 1.355 106 I CB -0.605 37.318 38.000 -0.127 0.000 1.046 106 I HN 0.253 nan 8.210 nan 0.000 0.413 107 K N 0.379 120.747 120.400 -0.054 0.000 2.062 107 K HA -0.125 4.195 4.320 0.001 0.000 0.205 107 K C 2.202 178.760 176.600 -0.071 0.000 1.051 107 K CA 1.463 57.727 56.287 -0.038 0.000 0.941 107 K CB -1.352 31.150 32.500 0.003 0.000 0.719 107 K HN 0.504 nan 8.250 nan 0.000 0.440 108 S N 0.581 116.266 115.700 -0.024 0.000 2.440 108 S HA -0.026 4.444 4.470 0.001 0.000 0.238 108 S C 0.942 175.408 174.600 -0.223 0.000 1.010 108 S CA 0.474 58.652 58.200 -0.037 0.000 0.972 108 S CB -0.552 62.727 63.200 0.132 0.000 0.774 108 S HN 0.384 nan 8.310 nan 0.000 0.501 109 I N 2.880 123.334 120.570 -0.194 0.000 2.471 109 I HA 0.246 4.416 4.170 0.001 0.000 0.294 109 I C 0.352 176.127 176.117 -0.571 0.000 1.123 109 I CA 0.128 61.248 61.300 -0.300 0.000 1.336 109 I CB -0.492 37.488 38.000 -0.032 0.000 1.430 109 I HN 0.318 nan 8.210 nan 0.000 0.533 110 Q N 9.661 128.704 119.800 -1.261 0.000 2.311 110 Q HA 0.124 4.465 4.340 0.001 0.000 0.272 110 Q C -1.288 174.304 176.000 -0.680 0.000 1.012 110 Q CA -1.223 53.939 55.803 -1.068 0.000 0.891 110 Q CB 0.719 28.529 28.738 -1.547 0.000 1.201 110 Q HN 0.359 nan 8.270 nan 0.000 0.391 111 P HA -0.132 nan 4.420 nan 0.000 0.225 111 P C 0.471 177.670 177.300 -0.168 0.000 1.148 111 P CA 1.447 64.398 63.100 -0.249 0.000 0.779 111 P CB 0.289 31.891 31.700 -0.163 0.000 0.780 112 E N -0.326 119.781 120.200 -0.155 0.000 2.152 112 E HA -0.166 4.184 4.350 0.001 0.000 0.192 112 E C 1.639 178.303 176.600 0.107 0.000 0.983 112 E CA 0.895 57.285 56.400 -0.016 0.000 0.818 112 E CB -1.778 27.936 29.700 0.023 0.000 0.758 112 E HN 0.220 nan 8.360 nan 0.000 0.467 113 W N 0.500 121.692 121.300 -0.179 0.000 2.364 113 W HA -0.003 4.657 4.660 0.000 0.000 0.281 113 W C 2.056 178.477 176.519 -0.163 0.000 1.219 113 W CA 0.622 57.808 57.345 -0.265 0.000 1.220 113 W CB -0.857 28.260 29.460 -0.571 0.000 1.127 113 W HN 0.272 nan 8.180 nan 0.000 0.556 114 L N 0.353 121.592 121.223 0.027 0.000 2.217 114 L HA -0.115 4.225 4.340 0.001 0.000 0.211 114 L C 2.633 179.503 176.870 0.000 0.000 1.107 114 L CA 1.550 56.358 54.840 -0.052 0.000 0.783 114 L CB -1.427 40.514 42.059 -0.196 0.000 0.919 114 L HN -0.006 nan 8.230 nan 0.000 0.442 115 K N 0.241 120.653 120.400 0.020 0.000 2.211 115 K HA -0.023 4.298 4.320 0.001 0.000 0.203 115 K C 1.024 177.643 176.600 0.032 0.000 1.050 115 K CA 1.414 57.715 56.287 0.024 0.000 0.945 115 K CB -0.701 31.815 32.500 0.027 0.000 0.732 115 K HN 0.396 nan 8.250 nan 0.000 0.451 116 T N 0.350 114.935 114.554 0.053 0.000 2.916 116 T HA 0.398 4.749 4.350 0.001 0.000 0.292 116 T C -0.917 173.813 174.700 0.049 0.000 1.064 116 T CA -0.961 61.164 62.100 0.042 0.000 1.011 116 T CB 1.286 70.180 68.868 0.044 0.000 1.152 116 T HN 0.281 nan 8.240 nan 0.000 0.510 117 N N 0.964 119.674 118.700 0.017 0.000 2.513 117 N HA 0.583 5.323 4.740 0.001 0.000 0.268 117 N C 0.302 175.824 175.510 0.020 0.000 1.180 117 N CA 0.214 53.273 53.050 0.015 0.000 0.948 117 N CB 1.058 39.532 38.487 -0.022 0.000 1.083 117 N HN 1.035 nan 8.380 nan 0.000 0.455 118 G N -1.427 107.394 108.800 0.036 0.000 2.349 118 G HA2 0.569 4.530 3.960 0.001 0.000 0.294 118 G HA3 0.569 4.530 3.960 0.001 0.000 0.294 118 G C -2.022 172.811 174.900 -0.112 0.000 1.380 118 G CA -0.625 44.435 45.100 -0.066 0.000 0.811 118 G HN 0.433 nan 8.290 nan 0.000 0.519 119 F N 0.204 119.926 119.950 -0.379 0.000 2.529 119 F HA 0.892 5.420 4.527 0.001 0.000 0.320 119 F C -0.147 175.225 175.800 -0.713 0.000 1.118 119 F CA -0.897 56.910 58.000 -0.320 0.000 0.915 119 F CB 1.463 40.370 39.000 -0.155 0.000 1.161 119 F HN 0.872 nan 8.300 nan 0.000 0.445 120 H N -0.004 118.845 119.070 -0.368 0.000 2.906 120 H HA 0.723 5.279 4.556 0.001 0.000 0.337 120 H C -1.249 173.911 175.328 -0.280 0.000 1.257 120 H CA -0.739 54.973 56.048 -0.559 0.000 1.192 120 H CB 1.955 30.850 29.762 -1.446 0.000 1.912 120 H HN 0.734 nan 8.280 nan 0.000 0.573 121 E N -0.202 119.967 120.200 -0.051 0.000 2.288 121 E HA 0.682 5.033 4.350 0.001 0.000 0.268 121 E C -1.158 175.601 176.600 0.264 0.000 0.885 121 E CA -0.722 55.739 56.400 0.102 0.000 0.767 121 E CB 2.682 32.431 29.700 0.083 0.000 1.220 121 E HN 0.489 nan 8.360 nan 0.000 0.427 122 I N 0.861 121.613 120.570 0.303 0.000 2.466 122 I HA 0.451 4.621 4.170 0.001 0.000 0.289 122 I C -0.402 175.887 176.117 0.285 0.000 1.026 122 I CA -0.705 60.803 61.300 0.347 0.000 1.078 122 I CB 1.643 39.864 38.000 0.367 0.000 1.249 122 I HN 0.496 nan 8.210 nan 0.000 0.429 123 E N 3.086 123.419 120.200 0.222 0.000 2.197 123 E HA 0.694 5.045 4.350 0.001 0.000 0.281 123 E C -0.334 176.330 176.600 0.106 0.000 0.995 123 E CA -0.290 56.207 56.400 0.162 0.000 0.808 123 E CB 1.859 31.625 29.700 0.110 0.000 1.093 123 E HN 0.834 nan 8.360 nan 0.000 0.394 124 T N 1.417 116.000 114.554 0.050 0.000 2.754 124 T HA 0.221 4.572 4.350 0.001 0.000 0.296 124 T C -1.148 173.480 174.700 -0.119 0.000 1.205 124 T CA -0.916 61.101 62.100 -0.139 0.000 1.009 124 T CB 0.929 69.506 68.868 -0.484 0.000 1.368 124 T HN 0.632 nan 8.240 nan 0.000 0.509 125 N N 0.880 119.455 118.700 -0.209 0.000 2.424 125 N HA 0.171 4.911 4.740 0.001 0.000 0.257 125 N C 1.278 176.720 175.510 -0.113 0.000 1.250 125 N CA -0.464 52.504 53.050 -0.137 0.000 0.946 125 N CB 1.242 39.644 38.487 -0.143 0.000 1.175 125 N HN 0.308 nan 8.380 nan 0.000 0.477 126 V N 0.657 120.534 119.914 -0.060 0.000 2.626 126 V HA -0.211 3.909 4.120 0.001 0.000 0.252 126 V C 2.230 178.302 176.094 -0.037 0.000 1.067 126 V CA 2.862 65.146 62.300 -0.026 0.000 1.081 126 V CB -1.277 30.538 31.823 -0.013 0.000 0.686 126 V HN 0.839 nan 8.190 nan 0.000 0.468 127 D N -0.840 119.518 120.400 -0.070 0.000 2.224 127 D HA 0.113 4.753 4.640 0.001 0.000 0.205 127 D C 2.020 178.270 176.300 -0.084 0.000 0.965 127 D CA 1.336 55.297 54.000 -0.064 0.000 0.852 127 D CB -0.328 40.430 40.800 -0.069 0.000 0.947 127 D HN 0.742 nan 8.370 nan 0.000 0.494 128 A N -0.379 122.331 122.820 -0.182 0.000 1.975 128 A HA 0.139 4.459 4.320 0.001 0.000 0.215 128 A C 2.453 180.019 177.584 -0.029 0.000 1.170 128 A CA 2.032 53.906 52.037 -0.271 0.000 0.656 128 A CB -0.370 18.103 19.000 -0.878 0.000 0.821 128 A HN 0.351 nan 8.150 nan 0.000 0.449 129 T N -0.138 114.410 114.554 -0.011 0.000 2.821 129 T HA -0.068 4.283 4.350 0.001 0.000 0.267 129 T C 2.196 176.961 174.700 0.108 0.000 1.046 129 T CA 1.661 63.845 62.100 0.141 0.000 1.139 129 T CB -0.161 68.850 68.868 0.240 0.000 0.871 129 T HN 0.421 nan 8.240 nan 0.000 0.454 130 S N 0.432 116.166 115.700 0.056 0.000 2.402 130 S HA -0.064 4.406 4.470 0.001 0.000 0.229 130 S C 2.240 176.872 174.600 0.053 0.000 1.021 130 S CA 0.990 59.216 58.200 0.042 0.000 0.974 130 S CB -0.327 62.888 63.200 0.026 0.000 0.800 130 S HN 0.441 nan 8.310 nan 0.000 0.484 131 T N 1.358 115.952 114.554 0.067 0.000 3.088 131 T HA 0.175 4.525 4.350 0.001 0.000 0.259 131 T C 1.500 176.269 174.700 0.114 0.000 1.122 131 T CA 0.181 62.331 62.100 0.084 0.000 1.095 131 T CB -0.176 68.743 68.868 0.084 0.000 0.930 131 T HN 0.130 nan 8.240 nan 0.000 0.508 132 L N 0.684 121.991 121.223 0.140 0.000 2.072 132 L HA 0.317 4.658 4.340 0.001 0.000 0.205 132 L C 0.692 177.596 176.870 0.055 0.000 1.079 132 L CA 1.328 56.240 54.840 0.121 0.000 0.752 132 L CB -0.158 41.997 42.059 0.161 0.000 0.906 132 L HN 0.210 nan 8.230 nan 0.000 0.436 133 L N -1.207 120.032 121.223 0.027 0.000 2.439 133 L HA 0.225 4.565 4.340 0.001 0.000 0.259 133 L C 0.969 177.887 176.870 0.080 0.000 1.129 133 L CA -0.496 54.332 54.840 -0.020 0.000 0.803 133 L CB 0.698 42.604 42.059 -0.255 0.000 1.161 133 L HN -0.041 nan 8.230 nan 0.000 0.462 134 S N 0.489 116.302 115.700 0.189 0.000 2.560 134 S HA -0.005 4.465 4.470 0.001 0.000 0.276 134 S C 1.302 175.985 174.600 0.139 0.000 1.350 134 S CA 0.587 58.889 58.200 0.170 0.000 1.024 134 S CB 1.051 64.367 63.200 0.193 0.000 0.864 134 S HN 0.722 nan 8.310 nan 0.000 0.536 135 E N 1.922 122.177 120.200 0.092 0.000 2.058 135 E HA -0.069 4.282 4.350 0.001 0.000 0.194 135 E C 1.311 177.957 176.600 0.077 0.000 0.997 135 E CA 1.977 58.420 56.400 0.071 0.000 0.801 135 E CB -1.595 28.135 29.700 0.050 0.000 0.746 135 E HN 1.012 nan 8.360 nan 0.000 0.450 136 D N -0.387 120.058 120.400 0.074 0.000 3.123 136 D HA 0.444 5.084 4.640 0.001 0.000 0.305 136 D C -0.181 176.165 176.300 0.076 0.000 1.373 136 D CA -0.147 53.891 54.000 0.064 0.000 0.889 136 D CB -0.698 40.122 40.800 0.034 0.000 1.070 136 D HN 0.650 nan 8.370 nan 0.000 0.494 137 H N -0.125 118.963 119.070 0.031 0.000 2.615 137 H HA 0.329 4.886 4.556 0.001 0.000 0.363 137 H C 2.165 177.511 175.328 0.030 0.000 1.148 137 H CA 0.858 56.927 56.048 0.034 0.000 1.401 137 H CB 2.066 31.853 29.762 0.043 0.000 1.461 137 H HN 0.182 nan 8.280 nan 0.000 0.588 138 S N 2.745 118.507 115.700 0.104 0.000 2.368 138 S HA -0.272 4.198 4.470 0.001 0.000 0.226 138 S C 1.917 176.615 174.600 0.164 0.000 1.044 138 S CA 1.541 59.814 58.200 0.121 0.000 1.062 138 S CB -0.645 62.607 63.200 0.086 0.000 0.931 138 S HN 0.754 nan 8.310 nan 0.000 0.440 139 A N 0.683 123.649 122.820 0.243 0.000 2.276 139 A HA 0.242 4.563 4.320 0.001 0.000 0.212 139 A C 1.968 179.600 177.584 0.078 0.000 1.230 139 A CA 0.092 52.201 52.037 0.121 0.000 0.844 139 A CB -0.282 18.771 19.000 0.087 0.000 0.860 139 A HN 0.592 nan 8.150 nan 0.000 0.486 140 Q N -0.516 119.341 119.800 0.095 0.000 2.167 140 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 140 Q C 2.180 178.208 176.000 0.047 0.000 0.970 140 Q CA 1.828 57.670 55.803 0.065 0.000 0.855 140 Q CB -0.547 28.237 28.738 0.076 0.000 0.911 140 Q HN 0.895 nan 8.270 nan 0.000 0.438 141 E N 1.438 121.667 120.200 0.048 0.000 2.150 141 E HA -0.156 4.195 4.350 0.001 0.000 0.193 141 E C 2.092 178.709 176.600 0.029 0.000 0.985 141 E CA 1.885 58.306 56.400 0.035 0.000 0.814 141 E CB -0.823 28.896 29.700 0.033 0.000 0.752 141 E HN 0.544 nan 8.360 nan 0.000 0.466 142 K N 0.462 120.881 120.400 0.032 0.000 2.057 142 K HA 0.223 4.544 4.320 0.001 0.000 0.206 142 K C 2.305 178.916 176.600 0.019 0.000 1.050 142 K CA 1.263 57.564 56.287 0.024 0.000 0.935 142 K CB -0.711 31.805 32.500 0.026 0.000 0.715 142 K HN 0.425 nan 8.250 nan 0.000 0.439 143 L N 0.456 121.692 121.223 0.022 0.000 2.313 143 L HA -0.012 4.328 4.340 0.001 0.000 0.214 143 L C 3.202 180.081 176.870 0.015 0.000 1.119 143 L CA 1.249 56.100 54.840 0.018 0.000 0.809 143 L CB -0.399 41.673 42.059 0.021 0.000 0.933 143 L HN 0.480 nan 8.230 nan 0.000 0.449 144 K N 0.511 120.921 120.400 0.018 0.000 2.155 144 K HA -0.064 4.256 4.320 0.001 0.000 0.203 144 K C 2.157 178.764 176.600 0.010 0.000 1.052 144 K CA 1.479 57.775 56.287 0.014 0.000 0.948 144 K CB -1.277 31.233 32.500 0.017 0.000 0.728 144 K HN 0.485 nan 8.250 nan 0.000 0.448 145 E N 0.419 120.626 120.200 0.011 0.000 2.072 145 E HA 0.157 4.508 4.350 0.001 0.000 0.191 145 E C 2.487 179.090 176.600 0.006 0.000 0.985 145 E CA 1.539 57.944 56.400 0.009 0.000 0.801 145 E CB -1.302 28.404 29.700 0.010 0.000 0.750 145 E HN 0.855 nan 8.360 nan 0.000 0.452 146 V N 0.546 120.464 119.914 0.006 0.000 2.626 146 V HA -0.044 4.077 4.120 0.001 0.000 0.252 146 V C 2.465 178.559 176.094 0.001 0.000 1.067 146 V CA 2.271 64.573 62.300 0.003 0.000 1.081 146 V CB -0.480 31.345 31.823 0.004 0.000 0.686 146 V HN 0.391 nan 8.190 nan 0.000 0.468 147 R N -0.635 119.865 120.500 0.001 0.000 2.075 147 R HA -0.100 4.241 4.340 0.001 0.000 0.226 147 R C 2.243 178.541 176.300 -0.002 0.000 1.114 147 R CA 1.432 57.531 56.100 -0.003 0.000 0.972 147 R CB -0.000 30.299 30.300 -0.002 0.000 0.869 147 R HN 0.786 nan 8.270 nan 0.000 0.437 148 E N -0.117 120.084 120.200 0.001 0.000 2.265 148 E HA -0.196 4.154 4.350 0.001 0.000 0.196 148 E C 1.185 177.785 176.600 -0.000 0.000 0.996 148 E CA 1.367 57.768 56.400 0.001 0.000 0.832 148 E CB 0.058 29.759 29.700 0.003 0.000 0.756 148 E HN 0.326 nan 8.360 nan 0.000 0.491 149 D N 0.362 120.762 120.400 -0.000 0.000 2.214 149 D HA -0.098 4.543 4.640 0.001 0.000 0.217 149 D C 0.045 176.343 176.300 -0.002 0.000 0.973 149 D CA 0.785 54.785 54.000 -0.001 0.000 0.880 149 D CB 0.389 41.189 40.800 0.000 0.000 1.031 149 D HN -0.115 nan 8.370 nan 0.000 0.468 150 D N -0.827 119.571 120.400 -0.003 0.000 2.402 150 D HA 0.130 4.771 4.640 0.001 0.000 0.252 150 D C -0.082 176.213 176.300 -0.009 0.000 1.294 150 D CA -0.389 53.607 54.000 -0.006 0.000 0.948 150 D CB 1.121 41.918 40.800 -0.005 0.000 1.202 150 D HN 0.135 nan 8.370 nan 0.000 0.561 151 D N 1.463 121.857 120.400 -0.010 0.000 2.158 151 D HA -0.225 4.416 4.640 0.001 0.000 0.197 151 D C 0.836 177.124 176.300 -0.021 0.000 0.995 151 D CA 0.873 54.864 54.000 -0.014 0.000 0.846 151 D CB 0.173 40.965 40.800 -0.014 0.000 0.941 151 D HN 0.226 nan 8.370 nan 0.000 0.456 152 D N -0.150 120.238 120.400 -0.021 0.000 2.491 152 D HA 0.325 4.966 4.640 0.001 0.000 0.228 152 D C -0.125 176.160 176.300 -0.024 0.000 1.183 152 D CA -0.321 53.662 54.000 -0.028 0.000 0.827 152 D CB -0.217 40.568 40.800 -0.025 0.000 0.989 152 D HN 0.347 nan 8.370 nan 0.000 0.494 153 A N 0.449 123.258 122.820 -0.018 0.000 2.547 153 A HA 0.076 4.396 4.320 0.001 0.000 0.233 153 A C 0.461 178.037 177.584 -0.013 0.000 1.067 153 A CA 0.083 52.113 52.037 -0.012 0.000 0.763 153 A CB 0.160 19.156 19.000 -0.007 0.000 1.007 153 A HN 0.373 nan 8.150 nan 0.000 0.506 154 E N 1.528 121.726 120.200 -0.003 0.000 2.109 154 E HA 0.404 4.755 4.350 0.001 0.000 0.278 154 E C -0.602 176.011 176.600 0.022 0.000 0.954 154 E CA -0.448 55.955 56.400 0.005 0.000 0.779 154 E CB 0.408 30.115 29.700 0.010 0.000 1.093 154 E HN 0.578 nan 8.360 nan 0.000 0.401 155 M N 2.697 122.322 119.600 0.042 0.000 2.423 155 M HA 0.288 4.768 4.480 0.001 0.000 0.335 155 M C 0.005 176.394 176.300 0.148 0.000 1.177 155 M CA -0.575 54.773 55.300 0.079 0.000 1.038 155 M CB 1.323 34.004 32.600 0.134 0.000 1.641 155 M HN 0.484 nan 8.290 nan 0.000 0.455 156 T N 2.434 117.056 114.554 0.114 0.000 2.881 156 T HA 0.503 4.854 4.350 0.001 0.000 0.290 156 T C -1.091 173.672 174.700 0.105 0.000 1.000 156 T CA -0.553 61.650 62.100 0.172 0.000 0.978 156 T CB 0.991 69.922 68.868 0.106 0.000 0.997 156 T HN 0.682 nan 8.240 nan 0.000 0.443 157 H N 2.433 121.571 119.070 0.114 0.000 2.524 157 H HA 0.477 5.034 4.556 0.001 0.000 0.353 157 H C -0.085 175.305 175.328 0.102 0.000 1.136 157 H CA -0.891 55.223 56.048 0.111 0.000 1.193 157 H CB 2.158 32.009 29.762 0.148 0.000 1.558 157 H HN 0.558 nan 8.280 nan 0.000 0.515 158 S N 1.608 117.404 115.700 0.161 0.000 2.584 158 S HA 0.334 4.804 4.470 0.001 0.000 0.273 158 S C -0.014 174.665 174.600 0.131 0.000 1.311 158 S CA -0.667 57.599 58.200 0.109 0.000 1.034 158 S CB 1.143 64.381 63.200 0.065 0.000 0.939 158 S HN 0.272 nan 8.310 nan 0.000 0.513 159 V N 1.524 121.497 119.914 0.098 0.000 2.760 159 V HA 0.767 4.888 4.120 0.001 0.000 0.309 159 V C -0.437 175.716 176.094 0.099 0.000 1.077 159 V CA -0.789 61.582 62.300 0.118 0.000 0.910 159 V CB 1.740 33.655 31.823 0.153 0.000 1.008 159 V HN 0.955 nan 8.190 nan 0.000 0.424 160 A N 4.259 127.152 122.820 0.121 0.000 2.319 160 A HA 0.869 5.190 4.320 0.001 0.000 0.310 160 A C -0.873 176.799 177.584 0.147 0.000 1.152 160 A CA -0.520 51.593 52.037 0.125 0.000 0.783 160 A CB 1.464 20.534 19.000 0.117 0.000 1.184 160 A HN 0.676 nan 8.150 nan 0.000 0.474 161 V N 2.550 122.555 119.914 0.152 0.000 2.532 161 V HA 0.536 4.657 4.120 0.001 0.000 0.295 161 V C -0.086 176.074 176.094 0.110 0.000 1.041 161 V CA -0.576 61.811 62.300 0.144 0.000 0.926 161 V CB 1.596 33.503 31.823 0.141 0.000 0.992 161 V HN 0.968 nan 8.190 nan 0.000 0.457 162 N N 2.323 121.090 118.700 0.112 0.000 2.371 162 N HA 0.606 5.346 4.740 0.001 0.000 0.280 162 N C -1.505 174.003 175.510 -0.004 0.000 1.084 162 N CA -0.513 52.541 53.050 0.008 0.000 0.892 162 N CB 1.909 40.387 38.487 -0.016 0.000 1.653 162 N HN 0.605 nan 8.380 nan 0.000 0.480 163 I N 2.375 122.847 120.570 -0.164 0.000 2.404 163 I HA 0.344 4.514 4.170 0.001 0.000 0.293 163 I C -0.988 174.943 176.117 -0.310 0.000 0.992 163 I CA -0.700 60.549 61.300 -0.086 0.000 1.149 163 I CB 1.028 39.001 38.000 -0.045 0.000 1.315 163 I HN 0.460 nan 8.210 nan 0.000 0.446 164 Y N 6.192 126.441 120.300 -0.085 0.000 2.402 164 Y HA 0.380 4.930 4.550 0.001 0.000 0.332 164 Y C -2.220 173.624 175.900 -0.094 0.000 0.960 164 Y CA -2.930 55.047 58.100 -0.205 0.000 1.228 164 Y CB 0.699 38.866 38.460 -0.488 0.000 1.120 164 Y HN 0.360 nan 8.280 nan 0.000 0.491 165 P HA -0.027 nan 4.420 nan 0.000 0.264 165 P C 0.057 177.387 177.300 0.049 0.000 1.179 165 P CA 0.134 63.243 63.100 0.014 0.000 0.763 165 P CB 0.665 32.359 31.700 -0.010 0.000 0.806 166 A N 2.889 125.721 122.820 0.020 0.000 2.482 166 A HA 0.415 4.735 4.320 0.001 0.000 0.249 166 A C 0.435 178.027 177.584 0.013 0.000 1.114 166 A CA 0.951 52.985 52.037 -0.004 0.000 0.797 166 A CB -0.334 18.642 19.000 -0.041 0.000 1.067 166 A HN 0.545 nan 8.150 nan 0.000 0.514 167 T N -2.005 112.545 114.554 -0.007 0.000 2.907 167 T HA 0.458 4.809 4.350 0.001 0.000 0.344 167 T C 0.946 175.639 174.700 -0.010 0.000 1.675 167 T CA 0.092 62.200 62.100 0.014 0.000 1.076 167 T CB 1.133 70.038 68.868 0.061 0.000 1.483 167 T HN 1.475 nan 8.240 nan 0.000 0.487 168 A N 1.859 124.681 122.820 0.004 0.000 1.903 168 A HA -0.049 4.271 4.320 0.001 0.000 0.219 168 A C 2.458 180.045 177.584 0.005 0.000 1.191 168 A CA 3.022 55.061 52.037 0.005 0.000 0.638 168 A CB -1.189 17.819 19.000 0.014 0.000 0.823 168 A HN 1.079 nan 8.150 nan 0.000 0.451 169 R N -0.249 120.257 120.500 0.011 0.000 2.088 169 R HA 0.101 4.442 4.340 0.001 0.000 0.232 169 R C 1.338 177.635 176.300 -0.004 0.000 1.136 169 R CA 1.955 58.068 56.100 0.021 0.000 0.926 169 R CB -1.196 29.112 30.300 0.013 0.000 0.837 169 R HN 0.830 nan 8.270 nan 0.000 0.429 170 M N -0.966 118.586 119.600 -0.079 0.000 2.631 170 M HA 0.604 5.084 4.480 0.001 0.000 0.288 170 M C -2.768 173.350 176.300 -0.303 0.000 1.260 170 M CA -2.450 52.684 55.300 -0.276 0.000 0.842 170 M CB 2.779 35.271 32.600 -0.180 0.000 1.743 170 M HN -0.038 nan 8.290 nan 0.000 0.461 171 P HA 0.089 nan 4.420 nan 0.000 0.277 171 P C -1.066 176.129 177.300 -0.175 0.000 1.271 171 P CA -0.363 62.526 63.100 -0.351 0.000 0.795 171 P CB 0.470 31.865 31.700 -0.508 0.000 1.101 172 Q N -0.006 119.744 119.800 -0.082 0.000 2.436 172 Q HA -0.005 4.336 4.340 0.001 0.000 0.326 172 Q C -1.053 174.976 176.000 0.049 0.000 1.079 172 Q CA 0.297 56.107 55.803 0.011 0.000 1.049 172 Q CB -0.200 28.544 28.738 0.010 0.000 1.047 172 Q HN 0.213 nan 8.270 nan 0.000 0.386 173 L N 3.987 125.303 121.223 0.156 0.000 2.322 173 L HA 0.424 4.764 4.340 0.001 0.000 0.281 173 L C -0.356 176.690 176.870 0.294 0.000 1.014 173 L CA 0.026 54.994 54.840 0.213 0.000 0.815 173 L CB 2.194 44.399 42.059 0.244 0.000 1.247 173 L HN 0.535 nan 8.230 nan 0.000 0.421 174 T N 5.081 119.802 114.554 0.279 0.000 2.770 174 T HA 0.650 5.001 4.350 0.001 0.000 0.283 174 T C -0.151 174.766 174.700 0.362 0.000 0.988 174 T CA -0.173 62.100 62.100 0.289 0.000 0.957 174 T CB 0.658 69.641 68.868 0.191 0.000 0.930 174 T HN 0.262 nan 8.240 nan 0.000 0.443 175 I N 3.453 124.244 120.570 0.367 0.000 2.410 175 I HA 0.463 4.633 4.170 0.001 0.000 0.286 175 I C -0.593 175.695 176.117 0.285 0.000 1.009 175 I CA -1.034 60.468 61.300 0.336 0.000 1.111 175 I CB 1.775 39.978 38.000 0.337 0.000 1.262 175 I HN 0.251 nan 8.210 nan 0.000 0.443 176 V N 7.202 127.283 119.914 0.278 0.000 2.459 176 V HA 0.492 4.612 4.120 0.001 0.000 0.295 176 V C -0.222 175.966 176.094 0.156 0.000 1.029 176 V CA -0.653 61.785 62.300 0.231 0.000 0.874 176 V CB 2.361 34.359 31.823 0.291 0.000 0.985 176 V HN 0.411 nan 8.190 nan 0.000 0.438 177 V N 5.321 125.315 119.914 0.133 0.000 2.482 177 V HA 0.413 4.533 4.120 0.001 0.000 0.295 177 V C -0.388 175.765 176.094 0.099 0.000 1.026 177 V CA -0.568 61.789 62.300 0.094 0.000 0.856 177 V CB 2.027 33.909 31.823 0.100 0.000 1.001 177 V HN 0.608 nan 8.190 nan 0.000 0.424 178 V N 3.345 123.306 119.914 0.079 0.000 2.407 178 V HA 0.357 4.478 4.120 0.001 0.000 0.278 178 V C 0.129 176.293 176.094 0.116 0.000 1.037 178 V CA -0.535 61.825 62.300 0.100 0.000 0.900 178 V CB 1.772 33.627 31.823 0.054 0.000 0.983 178 V HN 0.835 nan 8.190 nan 0.000 0.459 179 D N 3.476 123.964 120.400 0.147 0.000 2.339 179 D HA 0.057 4.698 4.640 0.001 0.000 0.256 179 D C 1.305 177.754 176.300 0.249 0.000 1.214 179 D CA 0.217 54.303 54.000 0.144 0.000 0.877 179 D CB 1.792 42.652 40.800 0.100 0.000 1.111 179 D HN 0.785 nan 8.370 nan 0.000 0.478 180 T N 0.959 115.634 114.554 0.201 0.000 3.113 180 T HA 0.026 4.377 4.350 0.001 0.000 0.256 180 T C 1.162 176.006 174.700 0.240 0.000 1.131 180 T CA -0.234 62.025 62.100 0.264 0.000 1.074 180 T CB -0.284 68.652 68.868 0.114 0.000 0.944 180 T HN 0.402 nan 8.240 nan 0.000 0.516 181 I N 1.070 121.687 120.570 0.078 0.000 2.315 181 I HA 0.566 4.737 4.170 0.001 0.000 0.291 181 I C -2.836 173.140 176.117 -0.236 0.000 1.006 181 I CA -3.002 58.272 61.300 -0.043 0.000 1.265 181 I CB 1.173 39.163 38.000 -0.016 0.000 1.387 181 I HN -0.215 nan 8.210 nan 0.000 0.475 182 P HA 0.123 nan 4.420 nan 0.000 0.272 182 P C 0.872 178.030 177.300 -0.236 0.000 1.240 182 P CA -0.191 62.542 63.100 -0.611 0.000 0.791 182 P CB 0.802 32.218 31.700 -0.475 0.000 0.978 183 I N -1.807 118.667 120.570 -0.160 0.000 2.916 183 I HA -0.092 4.079 4.170 0.001 0.000 0.267 183 I C 1.362 177.450 176.117 -0.050 0.000 1.263 183 I CA 1.408 62.665 61.300 -0.071 0.000 1.471 183 I CB -0.996 36.982 38.000 -0.036 0.000 1.089 183 I HN 0.084 nan 8.210 nan 0.000 0.468 184 E N 1.321 121.487 120.200 -0.057 0.000 2.418 184 E HA 0.102 4.453 4.350 0.001 0.000 0.197 184 E C 1.293 177.879 176.600 -0.025 0.000 1.026 184 E CA 0.707 57.089 56.400 -0.031 0.000 0.862 184 E CB -0.131 29.555 29.700 -0.024 0.000 0.799 184 E HN 0.595 nan 8.360 nan 0.000 0.518 185 L N -0.505 120.699 121.223 -0.033 0.000 2.848 185 L HA 0.338 4.678 4.340 0.001 0.000 0.240 185 L C 0.769 177.633 176.870 -0.009 0.000 1.232 185 L CA -0.407 54.423 54.840 -0.017 0.000 1.031 185 L CB -0.421 41.629 42.059 -0.016 0.000 1.338 185 L HN -0.067 nan 8.230 nan 0.000 0.509 186 K N 0.000 120.394 120.400 -0.011 0.000 2.780 186 K HA 0.000 4.320 4.320 0.001 0.000 0.191 186 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 186 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543