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 2wbl_1_D DATA FIRST_RESID 4 DATA SEQUENCE ARFIKCVTVG DGAVGKTCML ISYTGXXXXX XXXPTVFDNF SANVVVDGST DATA SEQUENCE VNLGLWDTAG QEDYNRLRPL SYRGADVFLL AFSLISKASY ENIHKKWLPE DATA SEQUENCE LKHYAPGIPI VLVGTKLDLR DDKQFLKDHP GAASITTAQG EELRKMIGAV DATA SEQUENCE RYLECSSKTQ QNVKAVFDTA IRVALRP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.546 177.584 -0.064 0.000 1.274 4 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 4 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 5 R N 0.164 120.589 120.500 -0.126 0.000 2.473 5 R HA 0.691 5.032 4.340 0.001 0.000 0.303 5 R C -1.525 174.753 176.300 -0.037 0.000 1.002 5 R CA -0.446 55.656 56.100 0.003 0.000 0.884 5 R CB 0.005 30.317 30.300 0.020 0.000 1.173 5 R HN 0.065 nan 8.270 nan 0.000 0.464 6 F N 4.670 124.626 119.950 0.010 0.000 2.429 6 F HA 0.395 4.922 4.527 0.001 0.000 0.348 6 F C 0.286 176.097 175.800 0.019 0.000 1.109 6 F CA -0.353 57.657 58.000 0.018 0.000 1.232 6 F CB 0.721 39.733 39.000 0.021 0.000 1.157 6 F HN 0.318 nan 8.300 nan 0.000 0.564 7 I N 2.717 123.404 120.570 0.195 0.000 2.447 7 I HA 0.236 4.406 4.170 0.001 0.000 0.287 7 I C -0.424 175.780 176.117 0.146 0.000 1.023 7 I CA -0.753 60.624 61.300 0.127 0.000 1.083 7 I CB 1.784 39.836 38.000 0.086 0.000 1.245 7 I HN 0.426 nan 8.210 nan 0.000 0.434 8 K N 5.893 126.338 120.400 0.076 0.000 2.234 8 K HA 0.521 4.842 4.320 0.001 0.000 0.277 8 K C -1.184 175.400 176.600 -0.027 0.000 1.038 8 K CA -0.368 55.946 56.287 0.045 0.000 0.888 8 K CB 0.985 33.412 32.500 -0.121 0.000 1.091 8 K HN 0.708 nan 8.250 nan 0.000 0.467 9 C N 6.126 125.487 119.300 0.101 0.000 2.335 9 C HA 0.484 4.944 4.460 0.001 0.000 0.318 9 C C -0.900 174.181 174.990 0.150 0.000 1.150 9 C CA -0.517 58.547 59.018 0.077 0.000 1.466 9 C CB -0.293 27.553 27.740 0.177 0.000 2.024 9 C HN 0.585 nan 8.230 nan 0.000 0.429 10 V N 5.947 125.874 119.914 0.021 0.000 2.394 10 V HA 0.559 4.679 4.120 0.001 0.000 0.282 10 V C 0.714 176.962 176.094 0.256 0.000 1.031 10 V CA -0.024 62.388 62.300 0.186 0.000 0.881 10 V CB 1.869 33.807 31.823 0.192 0.000 0.982 10 V HN 0.882 nan 8.190 nan 0.000 0.451 11 T N 4.052 118.719 114.554 0.187 0.000 2.758 11 T HA 0.706 5.056 4.350 0.001 0.000 0.285 11 T C -0.604 174.096 174.700 0.000 0.000 0.981 11 T CA -0.450 61.697 62.100 0.078 0.000 0.965 11 T CB 1.239 70.111 68.868 0.007 0.000 0.927 11 T HN 0.859 nan 8.240 nan 0.000 0.448 12 V N 1.428 121.285 119.914 -0.095 0.000 3.001 12 V HA 1.084 5.204 4.120 0.001 0.000 0.314 12 V C 0.183 175.971 176.094 -0.509 0.000 1.099 12 V CA 0.077 62.173 62.300 -0.339 0.000 0.989 12 V CB 1.333 32.924 31.823 -0.388 0.000 1.040 12 V HN 1.544 nan 8.190 nan 0.000 0.434 13 G N 1.596 109.866 108.800 -0.884 0.000 2.343 13 G HA2 0.326 4.287 3.960 0.001 0.000 0.289 13 G HA3 0.326 4.287 3.960 0.001 0.000 0.289 13 G C -1.626 173.141 174.900 -0.222 0.000 1.295 13 G CA -0.334 44.379 45.100 -0.645 0.000 0.869 13 G HN 0.876 nan 8.290 nan 0.000 0.522 14 D N -0.444 120.090 120.400 0.222 0.000 2.380 14 D HA 0.506 5.146 4.640 0.001 0.000 0.254 14 D C 1.272 177.684 176.300 0.187 0.000 1.288 14 D CA 0.969 55.179 54.000 0.349 0.000 1.008 14 D CB 0.192 41.185 40.800 0.322 0.000 1.099 14 D HN 0.663 nan 8.370 nan 0.000 0.537 15 G N -1.944 106.963 108.800 0.180 0.000 2.562 15 G HA2 0.416 4.377 3.960 0.001 0.000 0.275 15 G HA3 0.416 4.377 3.960 0.001 0.000 0.275 15 G C 0.401 175.364 174.900 0.104 0.000 1.196 15 G CA 0.150 45.325 45.100 0.124 0.000 0.908 15 G HN 0.750 nan 8.290 nan 0.000 0.524 16 A N -1.234 121.634 122.820 0.081 0.000 2.799 16 A HA -0.177 4.143 4.320 0.001 0.000 0.274 16 A C 1.633 179.255 177.584 0.064 0.000 1.393 16 A CA 1.503 53.582 52.037 0.071 0.000 0.909 16 A CB -1.655 17.394 19.000 0.081 0.000 1.012 16 A HN 1.202 nan 8.150 nan 0.000 0.653 17 V N -1.134 118.815 119.914 0.059 0.000 3.506 17 V HA 0.395 4.515 4.120 0.001 0.000 0.263 17 V C 1.855 177.947 176.094 -0.003 0.000 1.203 17 V CA 1.437 63.761 62.300 0.039 0.000 1.133 17 V CB -0.172 31.685 31.823 0.057 0.000 0.802 17 V HN 2.277 nan 8.190 nan 0.000 0.459 18 G N 1.253 110.053 108.800 -0.000 0.000 2.291 18 G HA2 -0.281 3.679 3.960 0.001 0.000 0.271 18 G HA3 -0.281 3.679 3.960 0.001 0.000 0.271 18 G C 0.559 175.437 174.900 -0.037 0.000 1.099 18 G CA 0.704 45.794 45.100 -0.017 0.000 0.919 18 G HN 0.472 nan 8.290 nan 0.000 0.496 19 K N -0.386 119.992 120.400 -0.036 0.000 1.965 19 K HA -0.039 4.281 4.320 0.001 0.000 0.214 19 K C 2.698 179.251 176.600 -0.078 0.000 1.046 19 K CA 1.928 58.180 56.287 -0.058 0.000 0.944 19 K CB -0.595 31.875 32.500 -0.050 0.000 0.726 19 K HN 0.284 nan 8.250 nan 0.000 0.441 20 T N 1.352 115.875 114.554 -0.051 0.000 2.624 20 T HA -0.303 4.048 4.350 0.001 0.000 0.266 20 T C 2.184 176.838 174.700 -0.077 0.000 1.050 20 T CA 1.780 63.849 62.100 -0.052 0.000 1.163 20 T CB -0.842 68.043 68.868 0.028 0.000 0.861 20 T HN 0.315 nan 8.240 nan 0.000 0.443 21 C N 0.997 120.273 119.300 -0.041 0.000 2.388 21 C HA -0.118 4.343 4.460 0.001 0.000 0.277 21 C C 2.793 177.755 174.990 -0.047 0.000 1.210 21 C CA 1.317 60.315 59.018 -0.034 0.000 1.743 21 C CB -1.217 26.509 27.740 -0.024 0.000 2.047 21 C HN 0.662 nan 8.230 nan 0.000 0.458 22 M N 0.060 119.633 119.600 -0.045 0.000 2.089 22 M HA -0.243 4.238 4.480 0.001 0.000 0.257 22 M C 2.050 178.350 176.300 0.001 0.000 1.071 22 M CA 2.070 57.367 55.300 -0.006 0.000 1.096 22 M CB -0.376 32.216 32.600 -0.014 0.000 1.330 22 M HN 0.390 nan 8.290 nan 0.000 0.403 23 L N 0.047 121.178 121.223 -0.154 0.000 2.017 23 L HA -0.238 4.103 4.340 0.001 0.000 0.208 23 L C 2.409 179.080 176.870 -0.333 0.000 1.073 23 L CA 1.458 56.028 54.840 -0.450 0.000 0.745 23 L CB -0.534 40.808 42.059 -1.195 0.000 0.894 23 L HN 0.418 nan 8.230 nan 0.000 0.432 24 I N -1.045 119.423 120.570 -0.170 0.000 2.315 24 I HA -0.289 3.882 4.170 0.001 0.000 0.248 24 I C 2.813 178.907 176.117 -0.038 0.000 1.117 24 I CA 1.378 62.675 61.300 -0.004 0.000 1.404 24 I CB -0.291 37.732 38.000 0.039 0.000 1.071 24 I HN 0.310 nan 8.210 nan 0.000 0.419 25 S N 0.581 116.264 115.700 -0.028 0.000 2.368 25 S HA -0.284 4.187 4.470 0.001 0.000 0.225 25 S C 2.251 176.846 174.600 -0.007 0.000 1.030 25 S CA 1.223 59.416 58.200 -0.012 0.000 0.999 25 S CB -0.563 62.643 63.200 0.010 0.000 0.844 25 S HN 0.522 nan 8.310 nan 0.000 0.459 26 Y N 2.343 122.552 120.300 -0.152 0.000 2.242 26 Y HA -0.015 4.535 4.550 0.001 0.000 0.291 26 Y C 2.299 178.044 175.900 -0.259 0.000 1.137 26 Y CA 1.987 59.951 58.100 -0.227 0.000 1.181 26 Y CB -0.792 37.387 38.460 -0.469 0.000 0.989 26 Y HN 0.377 nan 8.280 nan 0.000 0.527 27 T N -0.528 113.808 114.554 -0.363 0.000 2.967 27 T HA 0.219 4.569 4.350 0.001 0.000 0.238 27 T C 1.148 175.645 174.700 -0.337 0.000 1.024 27 T CA 0.500 62.290 62.100 -0.516 0.000 1.234 27 T CB -1.157 67.349 68.868 -0.604 0.000 0.931 27 T HN 0.350 nan 8.240 nan 0.000 0.417 38 T N -1.766 112.805 114.554 0.028 0.000 2.829 38 T HA 0.674 5.024 4.350 0.001 0.000 0.280 38 T C -0.197 174.534 174.700 0.051 0.000 0.999 38 T CA -0.629 61.491 62.100 0.033 0.000 0.983 38 T CB 1.153 70.040 68.868 0.033 0.000 0.968 38 T HN 0.720 nan 8.240 nan 0.000 0.446 39 V N 3.108 123.052 119.914 0.049 0.000 2.472 39 V HA 0.509 4.630 4.120 0.001 0.000 0.290 39 V C -0.650 175.511 176.094 0.112 0.000 1.037 39 V CA -0.954 61.383 62.300 0.062 0.000 0.908 39 V CB 1.136 32.968 31.823 0.016 0.000 0.985 39 V HN 0.910 nan 8.190 nan 0.000 0.454 40 F N 3.872 123.811 119.950 -0.019 0.000 2.313 40 F HA 0.427 4.954 4.527 0.001 0.000 0.369 40 F C 0.400 176.181 175.800 -0.031 0.000 1.109 40 F CA -0.701 57.282 58.000 -0.028 0.000 1.132 40 F CB 0.356 39.347 39.000 -0.015 0.000 1.291 40 F HN 0.524 nan 8.300 nan 0.000 0.496 41 D N 4.603 124.728 120.400 -0.458 0.000 2.390 41 D HA -0.026 4.615 4.640 0.001 0.000 0.249 41 D C -0.063 175.833 176.300 -0.672 0.000 1.144 41 D CA 0.128 53.871 54.000 -0.429 0.000 0.880 41 D CB 0.546 41.178 40.800 -0.280 0.000 1.182 41 D HN 0.477 nan 8.370 nan 0.000 0.451 42 N N 1.580 120.003 118.700 -0.462 0.000 1.923 42 N HA -0.162 4.578 4.740 0.001 0.000 0.305 42 N C -0.879 174.432 175.510 -0.332 0.000 1.339 42 N CA 0.779 53.546 53.050 -0.472 0.000 0.825 42 N CB -0.226 37.913 38.487 -0.581 0.000 1.095 42 N HN 0.320 nan 8.380 nan 0.000 0.498 43 F N 2.151 121.855 119.950 -0.409 0.000 2.518 43 F HA 0.552 5.080 4.527 0.001 0.000 0.323 43 F C -0.531 175.226 175.800 -0.071 0.000 1.129 43 F CA -0.698 57.148 58.000 -0.257 0.000 0.920 43 F CB 0.998 39.810 39.000 -0.314 0.000 1.160 43 F HN 0.347 nan 8.300 nan 0.000 0.440 44 S N 4.562 119.889 115.700 -0.621 0.000 2.526 44 S HA 0.988 5.458 4.470 0.001 0.000 0.293 44 S C -0.899 173.257 174.600 -0.740 0.000 1.092 44 S CA -0.607 57.289 58.200 -0.506 0.000 0.980 44 S CB 1.720 64.826 63.200 -0.157 0.000 1.048 44 S HN 1.264 nan 8.310 nan 0.000 0.483 45 A N 2.075 124.579 122.820 -0.527 0.000 2.566 45 A HA 0.663 4.983 4.320 0.001 0.000 0.297 45 A C -1.126 176.355 177.584 -0.172 0.000 1.059 45 A CA -1.023 50.790 52.037 -0.373 0.000 0.691 45 A CB 0.817 19.563 19.000 -0.424 0.000 1.282 45 A HN 0.701 nan 8.150 nan 0.000 0.401 46 N N 0.464 119.082 118.700 -0.135 0.000 2.411 46 N HA 0.301 5.041 4.740 0.001 0.000 0.261 46 N C -0.654 174.827 175.510 -0.049 0.000 1.248 46 N CA 0.516 53.507 53.050 -0.098 0.000 0.885 46 N CB 0.912 39.344 38.487 -0.091 0.000 1.062 46 N HN 0.417 nan 8.380 nan 0.000 0.471 47 V N 2.686 122.584 119.914 -0.027 0.000 2.531 47 V HA 0.219 4.339 4.120 0.001 0.000 0.301 47 V C 0.086 176.183 176.094 0.004 0.000 1.034 47 V CA -0.940 61.366 62.300 0.010 0.000 0.865 47 V CB 2.186 34.046 31.823 0.061 0.000 0.995 47 V HN 0.270 nan 8.190 nan 0.000 0.424 48 V N 5.842 125.759 119.914 0.005 0.000 2.389 48 V HA 0.299 4.420 4.120 0.001 0.000 0.264 48 V C -0.007 176.099 176.094 0.019 0.000 1.049 48 V CA -0.119 62.183 62.300 0.004 0.000 0.932 48 V CB 1.289 33.111 31.823 -0.002 0.000 1.011 48 V HN 0.604 nan 8.190 nan 0.000 0.475 49 V N 4.792 124.718 119.914 0.020 0.000 2.444 49 V HA 0.410 4.530 4.120 0.001 0.000 0.294 49 V C -0.173 175.933 176.094 0.020 0.000 1.022 49 V CA -0.694 61.624 62.300 0.030 0.000 0.850 49 V CB 1.546 33.395 31.823 0.044 0.000 0.992 49 V HN 0.982 nan 8.190 nan 0.000 0.426 50 D N 4.608 125.020 120.400 0.020 0.000 2.735 50 D HA -0.191 4.449 4.640 0.001 0.000 0.235 50 D C 1.329 177.634 176.300 0.009 0.000 1.175 50 D CA 1.563 55.572 54.000 0.014 0.000 0.683 50 D CB -1.115 39.694 40.800 0.015 0.000 1.008 50 D HN 1.360 nan 8.370 nan 0.000 0.416 51 G N -1.071 107.733 108.800 0.007 0.000 2.257 51 G HA2 -0.355 3.606 3.960 0.001 0.000 0.267 51 G HA3 -0.355 3.606 3.960 0.001 0.000 0.267 51 G C 0.498 175.397 174.900 -0.002 0.000 0.984 51 G CA 0.736 45.838 45.100 0.002 0.000 0.626 51 G HN 0.785 nan 8.290 nan 0.000 0.540 52 S N -0.308 115.392 115.700 -0.001 0.000 2.586 52 S HA 0.547 5.017 4.470 0.001 0.000 0.274 52 S C 0.372 174.964 174.600 -0.013 0.000 1.281 52 S CA 0.443 58.639 58.200 -0.006 0.000 1.035 52 S CB 1.958 65.156 63.200 -0.002 0.000 0.962 52 S HN 0.560 nan 8.310 nan 0.000 0.512 53 T N 2.980 117.518 114.554 -0.026 0.000 3.465 53 T HA 0.345 4.695 4.350 0.001 0.000 0.323 53 T C -0.160 174.500 174.700 -0.067 0.000 1.774 53 T CA -0.369 61.706 62.100 -0.041 0.000 1.348 53 T CB -0.832 68.010 68.868 -0.043 0.000 1.147 53 T HN 0.382 nan 8.240 nan 0.000 0.778 54 V N 3.862 123.742 119.914 -0.056 0.000 2.953 54 V HA 0.330 4.450 4.120 0.001 0.000 0.304 54 V C 0.651 176.671 176.094 -0.123 0.000 1.073 54 V CA -0.722 61.531 62.300 -0.079 0.000 1.064 54 V CB 1.384 33.190 31.823 -0.029 0.000 1.047 54 V HN 0.718 nan 8.190 nan 0.000 0.478 55 N N 2.685 121.265 118.700 -0.200 0.000 2.546 55 N HA 0.365 5.106 4.740 0.001 0.000 0.238 55 N C -0.989 174.460 175.510 -0.101 0.000 0.984 55 N CA -0.379 52.512 53.050 -0.265 0.000 0.935 55 N CB 0.590 38.665 38.487 -0.687 0.000 1.122 55 N HN 0.535 nan 8.380 nan 0.000 0.510 56 L N 2.971 124.175 121.223 -0.031 0.000 2.295 56 L HA 0.734 5.074 4.340 0.001 0.000 0.285 56 L C -0.260 176.664 176.870 0.091 0.000 1.035 56 L CA -0.371 54.510 54.840 0.070 0.000 0.806 56 L CB 0.900 43.027 42.059 0.113 0.000 1.214 56 L HN 0.584 nan 8.230 nan 0.000 0.426 57 G N 6.029 114.944 108.800 0.192 0.000 2.683 57 G HA2 0.569 4.529 3.960 0.001 0.000 0.299 57 G HA3 0.569 4.529 3.960 0.001 0.000 0.299 57 G C -1.432 173.712 174.900 0.407 0.000 1.432 57 G CA -0.473 44.775 45.100 0.247 0.000 0.978 57 G HN 0.536 nan 8.290 nan 0.000 0.513 58 L N 1.489 122.969 121.223 0.429 0.000 2.322 58 L HA 0.597 4.937 4.340 0.001 0.000 0.281 58 L C -0.923 176.276 176.870 0.549 0.000 1.014 58 L CA -0.857 54.309 54.840 0.543 0.000 0.815 58 L CB 1.890 44.299 42.059 0.583 0.000 1.247 58 L HN 0.437 nan 8.230 nan 0.000 0.421 59 W N 1.513 122.984 121.300 0.285 0.000 2.573 59 W HA 0.378 5.039 4.660 0.001 0.000 0.326 59 W C 0.015 176.667 176.519 0.223 0.000 1.049 59 W CA -0.393 57.100 57.345 0.246 0.000 1.220 59 W CB 1.249 30.789 29.460 0.134 0.000 1.373 59 W HN 0.295 nan 8.180 nan 0.000 0.507 60 D N 0.213 120.865 120.400 0.420 0.000 2.294 60 D HA 0.309 4.949 4.640 0.001 0.000 0.250 60 D C 0.865 177.292 176.300 0.211 0.000 1.058 60 D CA -0.079 54.074 54.000 0.256 0.000 0.950 60 D CB 1.564 42.527 40.800 0.272 0.000 1.158 60 D HN 0.411 nan 8.370 nan 0.000 0.453 61 T N -0.904 113.714 114.554 0.106 0.000 3.084 61 T HA 0.483 4.834 4.350 0.001 0.000 0.270 61 T C 0.726 175.452 174.700 0.044 0.000 1.008 61 T CA -0.153 61.978 62.100 0.052 0.000 0.900 61 T CB 0.014 68.855 68.868 -0.045 0.000 1.084 61 T HN 0.454 nan 8.240 nan 0.000 0.538 62 A N 0.822 123.679 122.820 0.061 0.000 2.603 62 A HA 0.459 4.780 4.320 0.001 0.000 0.235 62 A C 1.827 179.463 177.584 0.086 0.000 1.035 62 A CA 0.721 52.798 52.037 0.067 0.000 0.755 62 A CB -1.103 17.939 19.000 0.071 0.000 0.954 62 A HN 1.603 nan 8.150 nan 0.000 0.511 63 G N 0.896 109.756 108.800 0.100 0.000 2.284 63 G HA2 -0.376 3.585 3.960 0.001 0.000 0.247 63 G HA3 -0.376 3.585 3.960 0.001 0.000 0.247 63 G C 1.110 176.102 174.900 0.154 0.000 1.012 63 G CA 1.035 46.206 45.100 0.119 0.000 0.618 63 G HN 1.029 nan 8.290 nan 0.000 0.521 64 Q N 0.712 120.601 119.800 0.148 0.000 2.230 64 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 64 Q C 2.526 178.698 176.000 0.286 0.000 0.963 64 Q CA 1.579 57.488 55.803 0.177 0.000 0.866 64 Q CB -0.189 28.621 28.738 0.120 0.000 0.931 64 Q HN 0.751 nan 8.270 nan 0.000 0.452 65 E N 0.513 120.912 120.200 0.332 0.000 2.209 65 E HA -0.232 4.119 4.350 0.001 0.000 0.196 65 E C 0.577 177.332 176.600 0.260 0.000 0.993 65 E CA 1.346 58.016 56.400 0.450 0.000 0.819 65 E CB -0.087 29.869 29.700 0.426 0.000 0.745 65 E HN 0.497 nan 8.360 nan 0.000 0.477 66 D N -0.356 120.171 120.400 0.211 0.000 2.297 66 D HA -0.049 4.592 4.640 0.001 0.000 0.233 66 D C -0.118 176.317 176.300 0.225 0.000 1.056 66 D CA 0.573 54.681 54.000 0.181 0.000 0.938 66 D CB -0.072 40.823 40.800 0.159 0.000 1.048 66 D HN 0.079 nan 8.370 nan 0.000 0.442 67 Y N 2.060 122.409 120.300 0.081 0.000 2.353 67 Y HA 0.123 4.674 4.550 0.001 0.000 0.340 67 Y C 0.890 176.841 175.900 0.085 0.000 0.972 67 Y CA -0.733 57.409 58.100 0.069 0.000 1.157 67 Y CB 0.932 39.424 38.460 0.054 0.000 1.157 67 Y HN -0.167 nan 8.280 nan 0.000 0.495 68 N N 3.262 121.865 118.700 -0.162 0.000 2.188 68 N HA -0.123 4.618 4.740 0.001 0.000 0.184 68 N C 1.351 176.761 175.510 -0.166 0.000 1.018 68 N CA 1.413 54.404 53.050 -0.098 0.000 0.858 68 N CB 0.131 38.572 38.487 -0.077 0.000 0.989 68 N HN 0.700 nan 8.380 nan 0.000 0.426 69 R N -0.262 119.976 120.500 -0.438 0.000 2.316 69 R HA -0.018 4.323 4.340 0.001 0.000 0.202 69 R C 1.652 177.963 176.300 0.018 0.000 1.029 69 R CA 0.140 56.095 56.100 -0.242 0.000 1.018 69 R CB -0.191 29.906 30.300 -0.338 0.000 0.888 69 R HN 0.230 nan 8.270 nan 0.000 0.471 70 L N 0.949 122.247 121.223 0.125 0.000 2.046 70 L HA -0.127 4.213 4.340 0.001 0.000 0.208 70 L C 0.390 177.317 176.870 0.096 0.000 1.077 70 L CA 1.832 56.783 54.840 0.184 0.000 0.747 70 L CB 0.137 42.325 42.059 0.216 0.000 0.896 70 L HN -0.058 nan 8.230 nan 0.000 0.432 71 R N 0.269 120.797 120.500 0.047 0.000 2.664 71 R HA 0.273 4.613 4.340 0.001 0.000 0.281 71 R C -1.880 174.387 176.300 -0.055 0.000 1.383 71 R CA -1.287 54.827 56.100 0.022 0.000 1.563 71 R CB 0.341 30.658 30.300 0.028 0.000 1.131 71 R HN 0.199 nan 8.270 nan 0.000 0.599 72 P HA -0.038 nan 4.420 nan 0.000 0.245 72 P C 0.638 177.889 177.300 -0.082 0.000 1.212 72 P CA 0.650 63.712 63.100 -0.063 0.000 0.774 72 P CB 0.426 32.121 31.700 -0.010 0.000 0.999 73 L N -1.128 120.074 121.223 -0.036 0.000 2.667 73 L HA 0.181 4.522 4.340 0.001 0.000 0.232 73 L C 1.962 178.654 176.870 -0.295 0.000 1.138 73 L CA 0.114 54.911 54.840 -0.071 0.000 0.921 73 L CB -0.324 41.832 42.059 0.162 0.000 1.180 73 L HN -0.101 nan 8.230 nan 0.000 0.487 74 S N -0.311 115.181 115.700 -0.346 0.000 2.382 74 S HA -0.146 4.325 4.470 0.001 0.000 0.228 74 S C 1.557 175.883 174.600 -0.458 0.000 1.027 74 S CA 1.568 59.473 58.200 -0.492 0.000 0.991 74 S CB -0.073 62.675 63.200 -0.753 0.000 0.823 74 S HN 0.503 nan 8.310 nan 0.000 0.469 75 Y N -0.085 120.168 120.300 -0.079 0.000 2.498 75 Y HA 0.318 4.869 4.550 0.001 0.000 0.259 75 Y C 1.091 176.976 175.900 -0.025 0.000 1.086 75 Y CA -0.676 57.468 58.100 0.073 0.000 1.287 75 Y CB 0.201 38.708 38.460 0.078 0.000 1.146 75 Y HN -0.039 nan 8.280 nan 0.000 0.523 76 R N 1.249 121.734 120.500 -0.024 0.000 2.449 76 R HA 0.248 4.588 4.340 0.001 0.000 0.296 76 R C 1.078 177.295 176.300 -0.137 0.000 1.047 76 R CA 1.112 57.185 56.100 -0.046 0.000 1.018 76 R CB 0.046 30.310 30.300 -0.059 0.000 0.962 76 R HN 0.500 nan 8.270 nan 0.000 0.428 77 G N 2.332 111.083 108.800 -0.083 0.000 2.168 77 G HA2 -0.337 3.623 3.960 0.001 0.000 0.257 77 G HA3 -0.337 3.623 3.960 0.001 0.000 0.257 77 G C 0.201 175.001 174.900 -0.166 0.000 0.997 77 G CA 0.187 45.221 45.100 -0.110 0.000 0.708 77 G HN 0.942 nan 8.290 nan 0.000 0.520 78 A N -0.621 122.079 122.820 -0.199 0.000 2.425 78 A HA 0.554 4.875 4.320 0.001 0.000 0.242 78 A C 1.093 178.505 177.584 -0.288 0.000 1.077 78 A CA 0.899 52.724 52.037 -0.353 0.000 0.781 78 A CB 0.370 19.024 19.000 -0.577 0.000 1.020 78 A HN 0.270 nan 8.150 nan 0.000 0.494 79 D N -0.568 119.647 120.400 -0.308 0.000 2.482 79 D HA 0.213 4.854 4.640 0.001 0.000 0.251 79 D C -0.205 175.971 176.300 -0.207 0.000 1.073 79 D CA 0.761 54.650 54.000 -0.185 0.000 0.892 79 D CB 1.071 41.819 40.800 -0.086 0.000 1.202 79 D HN 0.318 nan 8.370 nan 0.000 0.496 80 V N 0.383 120.109 119.914 -0.313 0.000 3.087 80 V HA 0.475 4.596 4.120 0.001 0.000 0.306 80 V C -1.957 173.886 176.094 -0.418 0.000 1.187 80 V CA -0.719 61.436 62.300 -0.241 0.000 0.999 80 V CB 2.530 34.297 31.823 -0.095 0.000 1.049 80 V HN -0.137 nan 8.190 nan 0.000 0.431 81 F N 4.799 124.749 119.950 0.001 0.000 2.495 81 F HA 0.607 5.134 4.527 0.001 0.000 0.327 81 F C 0.013 175.785 175.800 -0.047 0.000 1.103 81 F CA -0.760 57.236 58.000 -0.007 0.000 0.949 81 F CB 2.023 41.030 39.000 0.012 0.000 1.142 81 F HN 0.222 nan 8.300 nan 0.000 0.457 82 L N 5.185 126.485 121.223 0.129 0.000 2.270 82 L HA 0.347 4.687 4.340 0.001 0.000 0.286 82 L C -0.548 176.320 176.870 -0.004 0.000 1.059 82 L CA -0.295 54.535 54.840 -0.017 0.000 0.839 82 L CB 0.619 42.580 42.059 -0.163 0.000 1.221 82 L HN 0.516 nan 8.230 nan 0.000 0.431 83 L N 3.593 124.823 121.223 0.013 0.000 2.278 83 L HA 0.498 4.839 4.340 0.001 0.000 0.287 83 L C 0.329 177.203 176.870 0.007 0.000 1.072 83 L CA -0.131 54.702 54.840 -0.012 0.000 0.819 83 L CB 1.230 43.308 42.059 0.033 0.000 1.176 83 L HN 0.675 nan 8.230 nan 0.000 0.435 84 A N 5.413 128.210 122.820 -0.039 0.000 2.342 84 A HA 0.769 5.090 4.320 0.001 0.000 0.323 84 A C -0.963 176.674 177.584 0.088 0.000 1.125 84 A CA -0.453 51.560 52.037 -0.039 0.000 0.785 84 A CB 1.004 19.942 19.000 -0.104 0.000 1.221 84 A HN 0.622 nan 8.150 nan 0.000 0.463 85 F N 0.813 120.786 119.950 0.039 0.000 2.603 85 F HA 0.795 5.322 4.527 0.001 0.000 0.317 85 F C -0.075 175.783 175.800 0.096 0.000 1.066 85 F CA -0.893 57.158 58.000 0.085 0.000 0.941 85 F CB 1.666 40.733 39.000 0.113 0.000 1.291 85 F HN 0.429 nan 8.300 nan 0.000 0.472 86 S N 2.829 118.684 115.700 0.259 0.000 2.452 86 S HA 0.351 4.822 4.470 0.001 0.000 0.284 86 S C 0.698 175.449 174.600 0.252 0.000 1.171 86 S CA -0.733 57.542 58.200 0.124 0.000 1.064 86 S CB 0.415 63.689 63.200 0.123 0.000 0.967 86 S HN 0.834 nan 8.310 nan 0.000 0.484 87 L N 4.806 126.094 121.223 0.109 0.000 2.651 87 L HA -0.038 4.302 4.340 0.001 0.000 0.236 87 L C 1.348 178.329 176.870 0.184 0.000 1.173 87 L CA 0.933 55.899 54.840 0.210 0.000 0.843 87 L CB -0.689 41.428 42.059 0.097 0.000 0.964 87 L HN 0.818 nan 8.230 nan 0.000 0.454 88 I N -5.785 114.881 120.570 0.160 0.000 4.050 88 I HA 0.272 4.443 4.170 0.001 0.000 0.327 88 I C 0.429 176.642 176.117 0.160 0.000 1.473 88 I CA -0.255 61.136 61.300 0.151 0.000 1.124 88 I CB 0.739 38.830 38.000 0.151 0.000 1.129 88 I HN -0.045 nan 8.210 nan 0.000 0.428 89 S N 1.015 116.829 115.700 0.190 0.000 2.756 89 S HA 0.428 4.898 4.470 0.001 0.000 0.303 89 S C 0.553 175.261 174.600 0.181 0.000 1.135 89 S CA -0.661 57.642 58.200 0.171 0.000 1.066 89 S CB 1.363 64.666 63.200 0.173 0.000 1.008 89 S HN 0.323 nan 8.310 nan 0.000 0.482 90 K N 2.897 123.361 120.400 0.107 0.000 2.155 90 K HA 0.040 4.361 4.320 0.001 0.000 0.203 90 K C 2.237 178.901 176.600 0.107 0.000 1.052 90 K CA 1.179 57.502 56.287 0.060 0.000 0.948 90 K CB -0.170 32.322 32.500 -0.014 0.000 0.728 90 K HN 0.668 nan 8.250 nan 0.000 0.448 91 A N 1.705 124.585 122.820 0.099 0.000 1.908 91 A HA -0.217 4.103 4.320 0.001 0.000 0.218 91 A C 2.241 179.898 177.584 0.122 0.000 1.181 91 A CA 2.263 54.353 52.037 0.089 0.000 0.627 91 A CB -0.791 18.253 19.000 0.072 0.000 0.818 91 A HN 0.391 nan 8.150 nan 0.000 0.445 92 S N -1.839 113.968 115.700 0.178 0.000 2.419 92 S HA -0.228 4.243 4.470 0.001 0.000 0.233 92 S C 1.901 176.642 174.600 0.234 0.000 1.016 92 S CA 1.455 59.797 58.200 0.237 0.000 0.974 92 S CB -0.722 62.650 63.200 0.286 0.000 0.786 92 S HN 0.671 nan 8.310 nan 0.000 0.492 93 Y N 2.217 122.523 120.300 0.010 0.000 2.184 93 Y HA 0.037 4.588 4.550 0.001 0.000 0.290 93 Y C 2.876 178.709 175.900 -0.113 0.000 1.129 93 Y CA 1.973 59.922 58.100 -0.253 0.000 1.144 93 Y CB -0.872 37.369 38.460 -0.365 0.000 0.995 93 Y HN 0.440 nan 8.280 nan 0.000 0.513 94 E N 0.781 121.119 120.200 0.229 0.000 2.118 94 E HA -0.249 4.101 4.350 0.001 0.000 0.195 94 E C 1.677 178.090 176.600 -0.312 0.000 0.992 94 E CA 1.709 58.133 56.400 0.040 0.000 0.804 94 E CB -0.962 28.767 29.700 0.049 0.000 0.741 94 E HN 0.615 nan 8.360 nan 0.000 0.458 95 N N 0.242 118.867 118.700 -0.125 0.000 2.381 95 N HA -0.051 4.690 4.740 0.001 0.000 0.182 95 N C 1.699 177.166 175.510 -0.072 0.000 1.025 95 N CA 0.932 53.894 53.050 -0.146 0.000 0.888 95 N CB -0.075 38.395 38.487 -0.029 0.000 0.965 95 N HN 0.348 nan 8.380 nan 0.000 0.438 96 I N 1.226 121.812 120.570 0.028 0.000 2.151 96 I HA -0.274 3.897 4.170 0.001 0.000 0.243 96 I C 2.087 178.232 176.117 0.047 0.000 1.080 96 I CA 1.772 63.142 61.300 0.116 0.000 1.339 96 I CB -1.289 36.702 38.000 -0.015 0.000 1.039 96 I HN 0.392 nan 8.210 nan 0.000 0.409 97 H N -0.524 118.507 119.070 -0.066 0.000 2.553 97 H HA 0.237 4.794 4.556 0.001 0.000 0.276 97 H C 2.003 177.292 175.328 -0.065 0.000 0.979 97 H CA 1.095 57.102 56.048 -0.069 0.000 1.268 97 H CB -0.430 29.272 29.762 -0.100 0.000 1.450 97 H HN 0.140 nan 8.280 nan 0.000 0.527 98 K N 1.628 121.701 120.400 -0.545 0.000 2.116 98 K HA 0.110 4.430 4.320 0.001 0.000 0.203 98 K C 2.077 178.525 176.600 -0.253 0.000 1.052 98 K CA 1.394 57.476 56.287 -0.343 0.000 0.952 98 K CB -0.230 32.043 32.500 -0.377 0.000 0.729 98 K HN 0.523 nan 8.250 nan 0.000 0.446 99 K N -2.271 117.942 120.400 -0.312 0.000 2.353 99 K HA 0.100 4.421 4.320 0.001 0.000 0.206 99 K C 1.947 178.305 176.600 -0.402 0.000 1.191 99 K CA 0.131 56.152 56.287 -0.443 0.000 0.897 99 K CB 0.032 32.118 32.500 -0.691 0.000 1.283 99 K HN 0.457 nan 8.250 nan 0.000 0.477 100 W N 1.430 122.684 121.300 -0.078 0.000 2.441 100 W HA 0.023 4.683 4.660 0.001 0.000 0.302 100 W C 1.987 178.438 176.519 -0.114 0.000 1.191 100 W CA -0.223 57.076 57.345 -0.077 0.000 1.327 100 W CB -0.086 29.340 29.460 -0.056 0.000 1.128 100 W HN 0.060 nan 8.180 nan 0.000 0.522 101 L N 1.375 122.673 121.223 0.126 0.000 2.043 101 L HA -0.156 4.184 4.340 0.001 0.000 0.212 101 L C -0.732 176.132 176.870 -0.009 0.000 1.075 101 L CA 2.234 57.097 54.840 0.039 0.000 0.752 101 L CB -2.078 40.006 42.059 0.042 0.000 0.891 101 L HN -0.112 nan 8.230 nan 0.000 0.432 102 P HA -0.140 nan 4.420 nan 0.000 0.218 102 P C 1.419 178.680 177.300 -0.066 0.000 1.148 102 P CA 1.133 64.197 63.100 -0.059 0.000 0.822 102 P CB 0.039 31.684 31.700 -0.093 0.000 0.784 103 E N -0.576 119.600 120.200 -0.040 0.000 2.072 103 E HA -0.074 4.277 4.350 0.001 0.000 0.190 103 E C 2.094 178.608 176.600 -0.144 0.000 0.982 103 E CA 1.020 57.408 56.400 -0.020 0.000 0.803 103 E CB -0.723 29.034 29.700 0.095 0.000 0.755 103 E HN 0.313 nan 8.360 nan 0.000 0.453 104 L N 0.598 121.688 121.223 -0.222 0.000 2.072 104 L HA -0.091 4.249 4.340 0.001 0.000 0.205 104 L C 2.493 179.296 176.870 -0.111 0.000 1.079 104 L CA 0.952 55.612 54.840 -0.300 0.000 0.752 104 L CB -0.404 41.428 42.059 -0.378 0.000 0.906 104 L HN -0.006 nan 8.230 nan 0.000 0.436 105 K N -0.783 119.577 120.400 -0.066 0.000 2.211 105 K HA -0.251 4.070 4.320 0.001 0.000 0.204 105 K C 2.013 178.585 176.600 -0.046 0.000 1.047 105 K CA 1.566 57.832 56.287 -0.035 0.000 0.935 105 K CB -0.128 32.359 32.500 -0.023 0.000 0.728 105 K HN 0.345 nan 8.250 nan 0.000 0.452 106 H N -1.178 117.777 119.070 -0.192 0.000 2.344 106 H HA 0.006 4.563 4.556 0.001 0.000 0.307 106 H C 1.313 176.458 175.328 -0.304 0.000 1.057 106 H CA 1.361 57.230 56.048 -0.298 0.000 1.373 106 H CB 0.123 29.607 29.762 -0.462 0.000 1.421 106 H HN 0.133 nan 8.280 nan 0.000 0.532 107 Y N -0.776 119.457 120.300 -0.111 0.000 2.475 107 Y HA 0.346 4.896 4.550 0.001 0.000 0.289 107 Y C 0.843 176.717 175.900 -0.043 0.000 1.121 107 Y CA 0.312 58.351 58.100 -0.102 0.000 1.257 107 Y CB 0.725 39.120 38.460 -0.109 0.000 1.026 107 Y HN 0.287 nan 8.280 nan 0.000 0.555 108 A N 0.766 123.644 122.820 0.097 0.000 3.409 108 A HA 0.332 4.652 4.320 0.001 0.000 0.282 108 A C -2.838 174.797 177.584 0.085 0.000 1.064 108 A CA -1.242 50.882 52.037 0.145 0.000 0.889 108 A CB -0.263 18.951 19.000 0.356 0.000 1.251 108 A HN -0.139 nan 8.150 nan 0.000 0.538 109 P HA 0.281 nan 4.420 nan 0.000 0.266 109 P C 1.009 178.324 177.300 0.025 0.000 1.215 109 P CA 1.897 64.999 63.100 0.004 0.000 0.763 109 P CB 0.839 32.519 31.700 -0.033 0.000 0.806 110 G N 2.974 111.796 108.800 0.036 0.000 2.176 110 G HA2 -0.194 3.767 3.960 0.001 0.000 0.232 110 G HA3 -0.194 3.767 3.960 0.001 0.000 0.232 110 G C 0.084 175.011 174.900 0.045 0.000 0.986 110 G CA 0.035 45.154 45.100 0.033 0.000 0.643 110 G HN 0.692 nan 8.290 nan 0.000 0.522 111 I N 0.197 120.814 120.570 0.078 0.000 2.396 111 I HA 0.684 4.854 4.170 0.001 0.000 0.292 111 I C -1.884 174.292 176.117 0.100 0.000 0.999 111 I CA -3.715 57.627 61.300 0.071 0.000 1.310 111 I CB 0.165 38.191 38.000 0.044 0.000 1.404 111 I HN -0.072 nan 8.210 nan 0.000 0.496 112 P HA 0.289 nan 4.420 nan 0.000 0.267 112 P C -0.604 176.764 177.300 0.113 0.000 1.200 112 P CA 0.252 63.389 63.100 0.062 0.000 0.772 112 P CB 0.779 32.495 31.700 0.025 0.000 0.855 113 I N 1.534 122.171 120.570 0.112 0.000 2.465 113 I HA 0.281 4.452 4.170 0.001 0.000 0.291 113 I C -0.251 175.912 176.117 0.078 0.000 1.014 113 I CA -1.147 60.235 61.300 0.136 0.000 1.093 113 I CB 2.283 40.358 38.000 0.125 0.000 1.267 113 I HN -0.037 nan 8.210 nan 0.000 0.431 114 V N 6.618 126.566 119.914 0.057 0.000 2.347 114 V HA 0.289 4.409 4.120 0.001 0.000 0.280 114 V C 0.086 176.204 176.094 0.040 0.000 1.021 114 V CA -0.620 61.694 62.300 0.024 0.000 0.847 114 V CB 1.856 33.652 31.823 -0.045 0.000 0.990 114 V HN 0.512 nan 8.190 nan 0.000 0.444 115 L N 6.512 127.801 121.223 0.109 0.000 2.369 115 L HA 0.417 4.757 4.340 0.001 0.000 0.279 115 L C -0.686 176.308 176.870 0.205 0.000 1.108 115 L CA 0.093 55.053 54.840 0.200 0.000 0.852 115 L CB 1.320 43.546 42.059 0.278 0.000 1.169 115 L HN 0.442 nan 8.230 nan 0.000 0.452 116 V N 4.027 123.973 119.914 0.054 0.000 2.409 116 V HA 0.458 4.579 4.120 0.001 0.000 0.291 116 V C 0.604 176.503 176.094 -0.326 0.000 1.020 116 V CA -0.674 61.548 62.300 -0.131 0.000 0.848 116 V CB 1.502 33.199 31.823 -0.209 0.000 0.990 116 V HN 0.866 nan 8.190 nan 0.000 0.430 117 G N 2.757 111.307 108.800 -0.417 0.000 2.428 117 G HA2 0.529 4.490 3.960 0.001 0.000 0.320 117 G HA3 0.529 4.490 3.960 0.001 0.000 0.320 117 G C 0.251 174.895 174.900 -0.426 0.000 1.098 117 G CA -0.110 44.507 45.100 -0.806 0.000 0.984 117 G HN 0.789 nan 8.290 nan 0.000 0.444 118 T N -0.333 113.997 114.554 -0.372 0.000 2.788 118 T HA 0.375 4.726 4.350 0.001 0.000 0.280 118 T C 0.591 175.204 174.700 -0.145 0.000 0.984 118 T CA -0.471 61.504 62.100 -0.207 0.000 0.972 118 T CB 0.822 69.597 68.868 -0.154 0.000 1.039 118 T HN 0.626 nan 8.240 nan 0.000 0.530 119 K N -0.399 119.931 120.400 -0.116 0.000 3.117 119 K HA -0.148 4.173 4.320 0.001 0.000 0.269 119 K C 0.710 177.246 176.600 -0.107 0.000 1.098 119 K CA 0.546 56.766 56.287 -0.113 0.000 0.785 119 K CB -1.834 30.605 32.500 -0.102 0.000 1.242 119 K HN 0.589 nan 8.250 nan 0.000 0.491 120 L N 1.792 122.956 121.223 -0.098 0.000 2.191 120 L HA -0.163 4.178 4.340 0.001 0.000 0.212 120 L C 2.160 178.984 176.870 -0.076 0.000 1.103 120 L CA 2.465 57.259 54.840 -0.077 0.000 0.769 120 L CB -0.186 41.824 42.059 -0.082 0.000 0.908 120 L HN 0.360 nan 8.230 nan 0.000 0.438 121 D N -1.212 119.130 120.400 -0.097 0.000 2.269 121 D HA -0.194 4.447 4.640 0.001 0.000 0.208 121 D C 1.831 178.050 176.300 -0.135 0.000 0.963 121 D CA 0.806 54.745 54.000 -0.100 0.000 0.864 121 D CB -0.073 40.666 40.800 -0.103 0.000 0.936 121 D HN 0.336 nan 8.370 nan 0.000 0.505 122 L N 0.400 121.509 121.223 -0.190 0.000 2.463 122 L HA 0.158 4.499 4.340 0.001 0.000 0.219 122 L C 2.382 179.181 176.870 -0.118 0.000 1.088 122 L CA 0.251 54.918 54.840 -0.288 0.000 0.849 122 L CB -0.702 41.013 42.059 -0.573 0.000 1.012 122 L HN -0.063 nan 8.230 nan 0.000 0.468 123 R N 0.359 120.827 120.500 -0.053 0.000 2.080 123 R HA -0.143 4.198 4.340 0.001 0.000 0.236 123 R C 0.086 176.411 176.300 0.042 0.000 1.137 123 R CA 1.601 57.711 56.100 0.017 0.000 0.943 123 R CB -0.104 30.212 30.300 0.026 0.000 0.846 123 R HN 0.266 nan 8.270 nan 0.000 0.431 124 D N 1.173 121.590 120.400 0.027 0.000 2.894 124 D HA 0.054 4.694 4.640 0.001 0.000 0.248 124 D C -0.769 175.557 176.300 0.044 0.000 1.291 124 D CA 0.035 54.058 54.000 0.039 0.000 0.840 124 D CB -0.032 40.786 40.800 0.030 0.000 1.044 124 D HN 0.111 nan 8.370 nan 0.000 0.484 125 D N 0.874 121.310 120.400 0.059 0.000 2.411 125 D HA 0.103 4.743 4.640 0.001 0.000 0.225 125 D C 1.345 177.728 176.300 0.138 0.000 1.156 125 D CA -0.085 53.966 54.000 0.084 0.000 0.874 125 D CB 0.875 41.712 40.800 0.061 0.000 1.034 125 D HN 0.066 nan 8.370 nan 0.000 0.502 126 K N 2.804 123.264 120.400 0.099 0.000 2.032 126 K HA -0.235 4.086 4.320 0.001 0.000 0.209 126 K C 2.134 178.797 176.600 0.106 0.000 1.048 126 K CA 2.339 58.680 56.287 0.090 0.000 0.927 126 K CB -1.411 31.126 32.500 0.060 0.000 0.712 126 K HN 0.570 nan 8.250 nan 0.000 0.441 127 Q N -0.470 119.400 119.800 0.116 0.000 2.079 127 Q HA 0.076 4.416 4.340 0.001 0.000 0.200 127 Q C 2.123 178.226 176.000 0.173 0.000 0.974 127 Q CA 1.722 57.595 55.803 0.116 0.000 0.840 127 Q CB -0.835 27.965 28.738 0.103 0.000 0.898 127 Q HN 0.773 nan 8.270 nan 0.000 0.430 128 F N 0.841 120.843 119.950 0.087 0.000 2.102 128 F HA -0.072 4.456 4.527 0.001 0.000 0.298 128 F C 2.045 177.953 175.800 0.181 0.000 1.105 128 F CA 1.746 59.831 58.000 0.142 0.000 1.239 128 F CB -0.046 38.976 39.000 0.036 0.000 0.991 128 F HN 0.225 nan 8.300 nan 0.000 0.474 129 L N 0.328 121.703 121.223 0.254 0.000 2.191 129 L HA -0.184 4.157 4.340 0.001 0.000 0.212 129 L C 2.770 179.665 176.870 0.042 0.000 1.103 129 L CA 1.375 56.296 54.840 0.134 0.000 0.769 129 L CB -1.455 40.699 42.059 0.158 0.000 0.908 129 L HN 0.236 nan 8.230 nan 0.000 0.438 130 K N 0.129 120.554 120.400 0.041 0.000 1.984 130 K HA -0.164 4.157 4.320 0.001 0.000 0.209 130 K C 1.576 178.142 176.600 -0.056 0.000 1.046 130 K CA 1.794 58.082 56.287 0.002 0.000 0.934 130 K CB -0.843 31.667 32.500 0.016 0.000 0.717 130 K HN 0.332 nan 8.250 nan 0.000 0.438 131 D N -0.240 120.106 120.400 -0.091 0.000 2.349 131 D HA 0.027 4.668 4.640 0.001 0.000 0.224 131 D C -0.387 175.604 176.300 -0.514 0.000 1.029 131 D CA 0.474 54.331 54.000 -0.238 0.000 0.879 131 D CB 0.044 40.709 40.800 -0.225 0.000 0.906 131 D HN 0.706 nan 8.370 nan 0.000 0.528 132 H N -0.915 117.973 119.070 -0.304 0.000 2.379 132 H HA 0.197 4.754 4.556 0.001 0.000 0.229 132 H C -1.748 173.471 175.328 -0.182 0.000 1.423 132 H CA -1.300 54.547 56.048 -0.335 0.000 1.375 132 H CB 1.144 30.480 29.762 -0.710 0.000 1.592 132 H HN -0.116 nan 8.280 nan 0.000 0.507 133 P HA -0.201 nan 4.420 nan 0.000 0.217 133 P C 1.929 179.234 177.300 0.008 0.000 1.151 133 P CA 1.747 64.835 63.100 -0.019 0.000 0.849 133 P CB 0.256 31.937 31.700 -0.032 0.000 0.787 134 G N -0.638 108.172 108.800 0.015 0.000 2.443 134 G HA2 -0.011 3.950 3.960 0.001 0.000 0.219 134 G HA3 -0.011 3.950 3.960 0.001 0.000 0.219 134 G C 0.653 175.588 174.900 0.059 0.000 1.131 134 G CA 0.490 45.611 45.100 0.035 0.000 0.775 134 G HN 0.495 nan 8.290 nan 0.000 0.547 135 A N -0.102 122.763 122.820 0.075 0.000 2.425 135 A HA 0.685 5.005 4.320 0.001 0.000 0.249 135 A C 0.204 177.851 177.584 0.105 0.000 1.084 135 A CA 0.563 52.671 52.037 0.118 0.000 0.781 135 A CB 0.438 19.549 19.000 0.184 0.000 1.019 135 A HN 1.351 nan 8.150 nan 0.000 0.490 136 A N 1.844 124.729 122.820 0.108 0.000 2.456 136 A HA 0.610 4.930 4.320 0.001 0.000 0.288 136 A C 0.034 177.669 177.584 0.084 0.000 1.042 136 A CA 0.144 52.230 52.037 0.081 0.000 0.738 136 A CB 0.574 19.603 19.000 0.047 0.000 1.266 136 A HN 2.109 nan 8.150 nan 0.000 0.407 137 S N 2.803 118.553 115.700 0.084 0.000 2.572 137 S HA 0.643 5.113 4.470 0.001 0.000 0.279 137 S C 0.040 174.680 174.600 0.066 0.000 1.341 137 S CA -0.106 58.145 58.200 0.086 0.000 1.043 137 S CB 0.088 63.336 63.200 0.080 0.000 0.887 137 S HN 0.582 nan 8.310 nan 0.000 0.516 138 I N 2.400 123.029 120.570 0.099 0.000 2.493 138 I HA 0.289 4.459 4.170 0.001 0.000 0.298 138 I C 0.222 176.413 176.117 0.122 0.000 0.998 138 I CA -0.821 60.532 61.300 0.089 0.000 1.137 138 I CB 2.099 40.199 38.000 0.167 0.000 1.310 138 I HN 0.626 nan 8.210 nan 0.000 0.445 139 T N 2.542 117.146 114.554 0.084 0.000 2.913 139 T HA 0.111 4.462 4.350 0.001 0.000 0.287 139 T C 1.370 176.172 174.700 0.170 0.000 1.008 139 T CA -0.482 61.680 62.100 0.103 0.000 1.067 139 T CB 1.451 70.354 68.868 0.058 0.000 0.996 139 T HN 0.635 nan 8.240 nan 0.000 0.513 140 T N 2.275 116.943 114.554 0.191 0.000 2.665 140 T HA -0.203 4.148 4.350 0.001 0.000 0.268 140 T C 2.370 177.201 174.700 0.219 0.000 1.035 140 T CA 1.548 63.818 62.100 0.284 0.000 1.151 140 T CB -0.591 68.401 68.868 0.208 0.000 0.862 140 T HN 0.736 nan 8.240 nan 0.000 0.438 141 A N 1.518 124.412 122.820 0.123 0.000 1.892 141 A HA -0.245 4.076 4.320 0.001 0.000 0.218 141 A C 2.311 179.921 177.584 0.042 0.000 1.188 141 A CA 1.939 54.019 52.037 0.072 0.000 0.631 141 A CB -0.774 18.253 19.000 0.046 0.000 0.822 141 A HN 0.622 nan 8.150 nan 0.000 0.447 142 Q N -0.874 118.952 119.800 0.043 0.000 2.084 142 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 142 Q C 2.244 178.299 176.000 0.092 0.000 0.978 142 Q CA 1.161 56.978 55.803 0.024 0.000 0.844 142 Q CB -0.489 28.206 28.738 -0.071 0.000 0.898 142 Q HN 0.689 nan 8.270 nan 0.000 0.426 143 G N 1.257 110.094 108.800 0.062 0.000 2.446 143 G HA2 -0.345 3.615 3.960 0.001 0.000 0.217 143 G HA3 -0.345 3.615 3.960 0.001 0.000 0.217 143 G C 1.312 175.762 174.900 -0.751 0.000 1.168 143 G CA 1.172 46.078 45.100 -0.323 0.000 0.771 143 G HN 0.343 nan 8.290 nan 0.000 0.551 144 E N 0.814 120.767 120.200 -0.411 0.000 2.110 144 E HA -0.115 4.236 4.350 0.001 0.000 0.193 144 E C 2.249 178.779 176.600 -0.118 0.000 0.988 144 E CA 1.625 57.920 56.400 -0.174 0.000 0.804 144 E CB -0.351 29.379 29.700 0.050 0.000 0.745 144 E HN 0.606 nan 8.360 nan 0.000 0.458 145 E N 0.171 120.325 120.200 -0.076 0.000 2.070 145 E HA -0.202 4.149 4.350 0.001 0.000 0.197 145 E C 2.141 178.682 176.600 -0.098 0.000 1.004 145 E CA 1.289 57.657 56.400 -0.053 0.000 0.805 145 E CB -0.279 29.414 29.700 -0.011 0.000 0.744 145 E HN 0.318 nan 8.360 nan 0.000 0.451 146 L N 0.876 122.008 121.223 -0.151 0.000 2.042 146 L HA -0.253 4.087 4.340 0.001 0.000 0.210 146 L C 2.740 179.480 176.870 -0.218 0.000 1.076 146 L CA 1.393 56.054 54.840 -0.297 0.000 0.749 146 L CB -0.267 41.409 42.059 -0.638 0.000 0.893 146 L HN 0.165 nan 8.230 nan 0.000 0.432 147 R N 0.562 120.948 120.500 -0.189 0.000 2.080 147 R HA -0.244 4.096 4.340 0.001 0.000 0.236 147 R C 2.391 178.659 176.300 -0.052 0.000 1.137 147 R CA 2.428 58.477 56.100 -0.085 0.000 0.943 147 R CB -0.274 30.008 30.300 -0.030 0.000 0.846 147 R HN 0.297 nan 8.270 nan 0.000 0.431 148 K N 0.768 121.136 120.400 -0.053 0.000 2.209 148 K HA -0.079 4.241 4.320 0.001 0.000 0.204 148 K C 1.899 178.470 176.600 -0.048 0.000 1.048 148 K CA 1.580 57.846 56.287 -0.035 0.000 0.940 148 K CB -0.557 31.926 32.500 -0.028 0.000 0.729 148 K HN 0.358 nan 8.250 nan 0.000 0.451 149 M N 0.147 119.700 119.600 -0.079 0.000 2.216 149 M HA 0.100 4.580 4.480 0.001 0.000 0.264 149 M C 2.308 178.561 176.300 -0.078 0.000 1.080 149 M CA 1.627 56.870 55.300 -0.095 0.000 1.153 149 M CB -0.013 32.494 32.600 -0.155 0.000 1.356 149 M HN 0.497 nan 8.290 nan 0.000 0.432 150 I N -2.582 117.943 120.570 -0.075 0.000 3.428 150 I HA 0.246 4.416 4.170 0.001 0.000 0.286 150 I C 1.036 177.144 176.117 -0.015 0.000 1.287 150 I CA 0.771 62.050 61.300 -0.035 0.000 1.396 150 I CB -0.765 37.220 38.000 -0.024 0.000 1.062 150 I HN 0.488 nan 8.210 nan 0.000 0.471 151 G N 1.727 110.517 108.800 -0.018 0.000 2.225 151 G HA2 -0.184 3.776 3.960 0.001 0.000 0.264 151 G HA3 -0.184 3.776 3.960 0.001 0.000 0.264 151 G C 0.321 175.230 174.900 0.016 0.000 1.060 151 G CA 0.075 45.174 45.100 -0.001 0.000 0.833 151 G HN 0.970 nan 8.290 nan 0.000 0.498 152 A N -0.745 122.088 122.820 0.021 0.000 2.386 152 A HA 0.723 5.044 4.320 0.001 0.000 0.248 152 A C 1.851 179.462 177.584 0.044 0.000 1.082 152 A CA 0.553 52.615 52.037 0.042 0.000 0.789 152 A CB 0.707 19.743 19.000 0.060 0.000 1.025 152 A HN 1.628 nan 8.150 nan 0.000 0.490 153 V N -0.592 119.349 119.914 0.044 0.000 2.379 153 V HA 0.337 4.458 4.120 0.001 0.000 0.245 153 V C 1.154 177.274 176.094 0.044 0.000 1.044 153 V CA 1.829 64.151 62.300 0.037 0.000 1.036 153 V CB -1.811 30.028 31.823 0.028 0.000 0.664 153 V HN 1.395 nan 8.190 nan 0.000 0.453 154 R N -1.228 119.304 120.500 0.054 0.000 2.836 154 R HA 0.761 5.102 4.340 0.001 0.000 0.269 154 R C -1.450 174.932 176.300 0.137 0.000 1.010 154 R CA -0.332 55.811 56.100 0.072 0.000 0.930 154 R CB 0.957 31.275 30.300 0.029 0.000 1.218 154 R HN 0.572 nan 8.270 nan 0.000 0.473 155 Y N 1.218 121.520 120.300 0.005 0.000 2.350 155 Y HA 0.757 5.307 4.550 0.001 0.000 0.338 155 Y C -1.726 174.169 175.900 -0.008 0.000 0.961 155 Y CA -1.786 56.322 58.100 0.013 0.000 1.100 155 Y CB 1.516 40.007 38.460 0.052 0.000 1.179 155 Y HN 0.589 nan 8.280 nan 0.000 0.454 156 L N 5.392 126.301 121.223 -0.522 0.000 2.381 156 L HA 0.512 4.852 4.340 0.001 0.000 0.268 156 L C -0.858 175.587 176.870 -0.708 0.000 0.997 156 L CA -0.703 53.789 54.840 -0.578 0.000 0.818 156 L CB 2.349 44.231 42.059 -0.295 0.000 1.310 156 L HN 0.579 nan 8.230 nan 0.000 0.416 157 E N 1.834 121.686 120.200 -0.580 0.000 2.134 157 E HA 0.545 4.896 4.350 0.001 0.000 0.278 157 E C -0.783 175.677 176.600 -0.234 0.000 0.959 157 E CA -0.644 55.533 56.400 -0.372 0.000 0.783 157 E CB 1.644 31.194 29.700 -0.250 0.000 1.095 157 E HN 0.707 nan 8.360 nan 0.000 0.399 158 C N 0.756 119.935 119.300 -0.201 0.000 3.161 158 C HA 0.894 5.354 4.460 0.001 0.000 0.330 158 C C -0.402 174.520 174.990 -0.113 0.000 1.396 158 C CA -0.784 58.149 59.018 -0.141 0.000 1.536 158 C CB 1.524 29.183 27.740 -0.135 0.000 1.978 158 C HN 0.625 nan 8.230 nan 0.000 0.454 159 S N 0.042 115.694 115.700 -0.080 0.000 2.649 159 S HA 0.439 4.909 4.470 0.001 0.000 0.274 159 S C 0.303 174.875 174.600 -0.047 0.000 1.176 159 S CA 0.016 58.173 58.200 -0.071 0.000 0.988 159 S CB 1.447 64.604 63.200 -0.072 0.000 1.071 159 S HN 0.936 nan 8.310 nan 0.000 0.478 160 S N 4.067 119.740 115.700 -0.045 0.000 2.423 160 S HA -0.072 4.399 4.470 0.001 0.000 0.231 160 S C 1.729 176.311 174.600 -0.029 0.000 1.014 160 S CA 1.209 59.392 58.200 -0.027 0.000 0.965 160 S CB -0.217 62.964 63.200 -0.030 0.000 0.785 160 S HN 0.798 nan 8.310 nan 0.000 0.495 161 K N 1.244 121.619 120.400 -0.042 0.000 2.001 161 K HA -0.071 4.249 4.320 0.001 0.000 0.208 161 K C 1.792 178.374 176.600 -0.031 0.000 1.048 161 K CA 1.750 58.013 56.287 -0.039 0.000 0.932 161 K CB -0.237 32.231 32.500 -0.054 0.000 0.715 161 K HN 0.303 nan 8.250 nan 0.000 0.437 162 T N -0.028 114.506 114.554 -0.033 0.000 3.035 162 T HA 0.033 4.383 4.350 0.001 0.000 0.259 162 T C 0.016 174.707 174.700 -0.016 0.000 1.078 162 T CA 0.353 62.438 62.100 -0.025 0.000 1.132 162 T CB 0.079 68.929 68.868 -0.029 0.000 0.900 162 T HN 0.335 nan 8.240 nan 0.000 0.480 163 Q N 0.234 120.027 119.800 -0.012 0.000 2.506 163 Q HA -0.177 4.164 4.340 0.001 0.000 0.268 163 Q C 0.101 176.105 176.000 0.006 0.000 1.002 163 Q CA 0.188 55.995 55.803 0.007 0.000 1.052 163 Q CB -1.553 27.194 28.738 0.014 0.000 1.383 163 Q HN 0.625 nan 8.270 nan 0.000 0.537 164 Q N 0.551 120.342 119.800 -0.015 0.000 2.293 164 Q HA 0.105 4.446 4.340 0.001 0.000 0.263 164 Q C 0.292 176.272 176.000 -0.033 0.000 1.002 164 Q CA 0.357 56.146 55.803 -0.023 0.000 0.910 164 Q CB 0.469 29.186 28.738 -0.035 0.000 1.185 164 Q HN 0.301 nan 8.270 nan 0.000 0.401 165 N N 1.764 120.450 118.700 -0.024 0.000 2.857 165 N HA -0.254 4.486 4.740 0.001 0.000 0.242 165 N C 0.726 176.222 175.510 -0.025 0.000 0.983 165 N CA 1.060 54.087 53.050 -0.038 0.000 0.934 165 N CB -1.594 36.840 38.487 -0.088 0.000 1.115 165 N HN 0.427 nan 8.380 nan 0.000 0.593 166 V N 1.356 121.280 119.914 0.018 0.000 2.252 166 V HA -0.241 3.879 4.120 0.001 0.000 0.249 166 V C 2.545 178.753 176.094 0.191 0.000 1.056 166 V CA 2.253 64.604 62.300 0.086 0.000 1.022 166 V CB -0.335 31.571 31.823 0.138 0.000 0.641 166 V HN 0.370 nan 8.190 nan 0.000 0.445 167 K N 0.105 120.637 120.400 0.220 0.000 2.147 167 K HA -0.145 4.176 4.320 0.001 0.000 0.205 167 K C 2.118 178.823 176.600 0.176 0.000 1.049 167 K CA 1.590 58.053 56.287 0.294 0.000 0.936 167 K CB -0.297 32.334 32.500 0.219 0.000 0.722 167 K HN 0.459 nan 8.250 nan 0.000 0.446 168 A N 0.638 123.502 122.820 0.074 0.000 1.930 168 A HA -0.076 4.244 4.320 0.001 0.000 0.217 168 A C 2.304 179.861 177.584 -0.046 0.000 1.175 168 A CA 1.274 53.320 52.037 0.014 0.000 0.627 168 A CB -0.494 18.494 19.000 -0.019 0.000 0.815 168 A HN 0.111 nan 8.150 nan 0.000 0.443 169 V N -1.039 118.806 119.914 -0.116 0.000 2.282 169 V HA -0.312 3.808 4.120 0.001 0.000 0.249 169 V C 2.314 178.184 176.094 -0.373 0.000 1.057 169 V CA 2.420 64.540 62.300 -0.300 0.000 1.032 169 V CB -1.042 30.489 31.823 -0.486 0.000 0.645 169 V HN 0.591 nan 8.190 nan 0.000 0.447 170 F N -0.153 119.660 119.950 -0.229 0.000 2.234 170 F HA -0.031 4.497 4.527 0.001 0.000 0.296 170 F C 2.281 178.023 175.800 -0.096 0.000 1.089 170 F CA 1.238 59.083 58.000 -0.260 0.000 1.343 170 F CB -0.550 38.060 39.000 -0.649 0.000 1.040 170 F HN 0.125 nan 8.300 nan 0.000 0.498 171 D N -0.146 120.329 120.400 0.125 0.000 2.106 171 D HA -0.221 4.420 4.640 0.001 0.000 0.191 171 D C 2.450 178.776 176.300 0.043 0.000 0.997 171 D CA 2.219 56.276 54.000 0.095 0.000 0.834 171 D CB -0.891 39.957 40.800 0.081 0.000 0.956 171 D HN 0.239 nan 8.370 nan 0.000 0.448 172 T N -0.237 114.317 114.554 0.001 0.000 2.708 172 T HA -0.115 4.236 4.350 0.001 0.000 0.266 172 T C 1.980 176.667 174.700 -0.021 0.000 1.037 172 T CA 2.376 64.466 62.100 -0.016 0.000 1.146 172 T CB -0.391 68.456 68.868 -0.035 0.000 0.865 172 T HN 0.090 nan 8.240 nan 0.000 0.435 173 A N 1.593 124.379 122.820 -0.055 0.000 1.896 173 A HA -0.079 4.241 4.320 0.001 0.000 0.220 173 A C 2.430 180.017 177.584 0.005 0.000 1.206 173 A CA 2.226 54.235 52.037 -0.048 0.000 0.647 173 A CB -1.120 17.817 19.000 -0.104 0.000 0.828 173 A HN 0.690 nan 8.150 nan 0.000 0.455 174 I N -0.643 119.954 120.570 0.045 0.000 2.208 174 I HA -0.304 3.866 4.170 0.001 0.000 0.245 174 I C 3.221 179.358 176.117 0.034 0.000 1.097 174 I CA 1.664 62.999 61.300 0.057 0.000 1.363 174 I CB -0.593 37.459 38.000 0.086 0.000 1.051 174 I HN 0.478 nan 8.210 nan 0.000 0.413 175 R N 0.311 120.828 120.500 0.029 0.000 2.096 175 R HA -0.101 4.240 4.340 0.001 0.000 0.235 175 R C 2.227 178.535 176.300 0.013 0.000 1.127 175 R CA 1.892 58.004 56.100 0.020 0.000 0.968 175 R CB -1.772 28.539 30.300 0.018 0.000 0.861 175 R HN 0.346 nan 8.270 nan 0.000 0.440 176 V N -0.166 119.754 119.914 0.008 0.000 2.535 176 V HA 0.145 4.265 4.120 0.001 0.000 0.246 176 V C 2.754 178.850 176.094 0.003 0.000 1.045 176 V CA 1.442 63.745 62.300 0.006 0.000 1.058 176 V CB -0.359 31.466 31.823 0.004 0.000 0.689 176 V HN 0.682 nan 8.190 nan 0.000 0.461 177 A N 0.258 123.078 122.820 -0.001 0.000 1.958 177 A HA -0.132 4.189 4.320 0.001 0.000 0.221 177 A C 1.259 178.845 177.584 0.004 0.000 1.178 177 A CA 1.397 53.431 52.037 -0.006 0.000 0.642 177 A CB -0.746 18.254 19.000 -0.000 0.000 0.816 177 A HN 0.548 nan 8.150 nan 0.000 0.453 178 L N -0.299 120.931 121.223 0.012 0.000 2.342 178 L HA 0.435 4.776 4.340 0.001 0.000 0.285 178 L C 1.219 178.095 176.870 0.011 0.000 1.095 178 L CA 0.092 54.940 54.840 0.014 0.000 0.843 178 L CB -0.038 42.031 42.059 0.016 0.000 1.201 178 L HN 0.594 nan 8.230 nan 0.000 0.445 179 R N 1.232 121.739 120.500 0.011 0.000 3.059 179 R HA 0.095 4.436 4.340 0.001 0.000 0.251 179 R C -2.451 173.854 176.300 0.008 0.000 0.886 179 R CA 0.749 56.854 56.100 0.009 0.000 0.634 179 R CB -3.204 27.102 30.300 0.010 0.000 1.282 179 R HN 0.714 nan 8.270 nan 0.000 0.487 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 nan 63.100 nan 0.000 0.800 180 P CB 0.000 nan 31.700 nan 0.000 0.726