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 3a27_1_A DATA FIRST_RESID 4 DATA SEQUENCE KYQKIGDVVI VXXXXXXXXX XXXXXXXXCK AILLYTXXXX XXXXXXHVKI DATA SEQUENCE LYGKETETIH KEYGCLFKLD VAKIMWSQGN IEERKRMAFI SNENEVVVDM DATA SEQUENCE FAGIGYFTIP LAKYSKPKLV YAIEKNPTAY HYLCENIKLN KLNNVIPILA DATA SEQUENCE DNRDVELKDV ADRVIMGYVH KTHKFLDKTF EFLKDRGVIH YHETVAEKIM DATA SEQUENCE YERPIERLKF YAEKNGYKLI DYEVRKIKKY APGVWHVVVD AKFERI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.738 176.600 0.230 0.000 0.988 4 K CA 0.000 56.364 56.287 0.128 0.000 0.838 4 K CB 0.000 32.584 32.500 0.140 0.000 1.064 5 Y N 0.888 121.201 120.300 0.021 0.000 2.348 5 Y HA 0.410 4.967 4.550 0.012 0.000 0.321 5 Y C -1.543 174.372 175.900 0.024 0.000 1.163 5 Y CA -0.918 57.195 58.100 0.022 0.000 1.070 5 Y CB 0.901 39.379 38.460 0.029 0.000 1.250 5 Y HN 0.476 nan 8.280 nan 0.000 0.425 6 Q N 4.549 124.304 119.800 -0.074 0.000 2.296 6 Q HA 0.214 4.568 4.340 0.022 0.000 0.263 6 Q C -0.517 175.319 176.000 -0.273 0.000 1.026 6 Q CA -0.335 55.382 55.803 -0.144 0.000 0.912 6 Q CB 0.797 29.506 28.738 -0.048 0.000 1.198 6 Q HN 0.701 nan 8.270 nan 0.000 0.407 7 K N 6.154 126.360 120.400 -0.322 0.000 2.257 7 K HA 0.203 4.536 4.320 0.022 0.000 0.270 7 K C -0.894 175.601 176.600 -0.176 0.000 1.098 7 K CA -0.478 55.641 56.287 -0.281 0.000 0.943 7 K CB 0.349 32.670 32.500 -0.298 0.000 1.316 7 K HN 0.551 nan 8.250 nan 0.000 0.447 8 I N 4.267 124.715 120.570 -0.204 0.000 2.315 8 I HA 0.188 4.371 4.170 0.022 0.000 0.291 8 I C 1.369 177.407 176.117 -0.130 0.000 1.006 8 I CA 0.350 61.467 61.300 -0.306 0.000 1.265 8 I CB 0.162 37.926 38.000 -0.395 0.000 1.387 8 I HN 0.988 nan 8.210 nan 0.000 0.475 9 G N 7.552 116.372 108.800 0.033 0.000 2.672 9 G HA2 -0.303 3.670 3.960 0.022 0.000 0.324 9 G HA3 -0.303 3.670 3.960 0.022 0.000 0.324 9 G C 0.355 175.246 174.900 -0.015 0.000 1.286 9 G CA 0.413 45.523 45.100 0.015 0.000 1.004 9 G HN 0.577 nan 8.290 nan 0.000 0.548 10 D N 0.671 121.057 120.400 -0.024 0.000 2.395 10 D HA 0.397 5.051 4.640 0.022 0.000 0.226 10 D C 0.189 176.483 176.300 -0.011 0.000 1.146 10 D CA 0.290 54.283 54.000 -0.012 0.000 0.830 10 D CB 0.656 41.453 40.800 -0.005 0.000 0.958 10 D HN 0.295 nan 8.370 nan 0.000 0.501 11 V N 0.933 120.827 119.914 -0.034 0.000 2.487 11 V HA 0.290 4.423 4.120 0.022 0.000 0.298 11 V C 0.078 176.142 176.094 -0.050 0.000 1.028 11 V CA -0.864 61.419 62.300 -0.029 0.000 0.860 11 V CB 2.745 34.542 31.823 -0.043 0.000 0.991 11 V HN -0.229 nan 8.190 nan 0.000 0.427 12 V N 6.245 126.154 119.914 -0.009 0.000 2.394 12 V HA 0.482 4.615 4.120 0.022 0.000 0.282 12 V C -0.098 176.014 176.094 0.029 0.000 1.031 12 V CA -0.364 61.918 62.300 -0.031 0.000 0.881 12 V CB 1.727 33.586 31.823 0.060 0.000 0.982 12 V HN 0.666 nan 8.190 nan 0.000 0.451 13 I N 6.105 126.673 120.570 -0.003 0.000 2.307 13 I HA 0.440 4.623 4.170 0.022 0.000 0.289 13 I C -0.121 176.055 176.117 0.097 0.000 1.021 13 I CA -0.263 61.059 61.300 0.036 0.000 1.224 13 I CB 1.354 39.349 38.000 -0.009 0.000 1.376 13 I HN 0.283 nan 8.210 nan 0.000 0.470 33 K N 0.148 120.607 120.400 0.099 0.000 2.082 33 K HA 0.775 5.108 4.320 0.022 0.000 0.242 33 K C 0.723 177.395 176.600 0.120 0.000 1.070 33 K CA 0.190 56.529 56.287 0.087 0.000 0.892 33 K CB -0.222 32.320 32.500 0.069 0.000 1.417 33 K HN 0.710 nan 8.250 nan 0.000 0.541 34 A N 0.247 123.115 122.820 0.081 0.000 1.840 34 A HA 0.123 4.457 4.320 0.022 0.000 0.214 34 A C 1.052 178.673 177.584 0.062 0.000 1.198 34 A CA 2.045 54.118 52.037 0.059 0.000 0.608 34 A CB -0.623 18.381 19.000 0.006 0.000 0.839 34 A HN 0.610 nan 8.150 nan 0.000 0.443 35 I N -4.507 116.098 120.570 0.058 0.000 3.334 35 I HA 0.704 4.888 4.170 0.022 0.000 0.316 35 I C -0.953 175.235 176.117 0.120 0.000 1.251 35 I CA -1.217 60.119 61.300 0.061 0.000 0.929 35 I CB 2.046 39.987 38.000 -0.098 0.000 1.317 35 I HN 0.424 nan 8.210 nan 0.000 0.479 36 L N 1.058 122.370 121.223 0.148 0.000 2.434 36 L HA 0.865 5.218 4.340 0.022 0.000 0.260 36 L C -2.031 174.913 176.870 0.123 0.000 0.983 36 L CA -0.692 54.228 54.840 0.133 0.000 0.820 36 L CB 2.198 44.363 42.059 0.175 0.000 1.361 36 L HN 0.756 nan 8.230 nan 0.000 0.410 37 L N 1.966 123.255 121.223 0.110 0.000 2.303 37 L HA 0.562 4.915 4.340 0.022 0.000 0.266 37 L C -1.478 175.498 176.870 0.177 0.000 1.011 37 L CA -0.871 54.040 54.840 0.120 0.000 0.818 37 L CB 2.130 44.230 42.059 0.069 0.000 1.326 37 L HN 0.656 nan 8.230 nan 0.000 0.435 38 Y N 0.233 120.564 120.300 0.050 0.000 2.331 38 Y HA 0.392 4.955 4.550 0.022 0.000 0.334 38 Y C 0.161 176.092 175.900 0.052 0.000 0.960 38 Y CA -0.349 57.781 58.100 0.051 0.000 1.130 38 Y CB 1.892 40.381 38.460 0.048 0.000 1.164 38 Y HN 0.607 nan 8.280 nan 0.000 0.458 51 V N 2.151 122.132 119.914 0.112 0.000 2.531 51 V HA 0.495 4.628 4.120 0.022 0.000 0.301 51 V C -0.693 175.469 176.094 0.114 0.000 1.034 51 V CA -0.458 61.899 62.300 0.095 0.000 0.865 51 V CB 2.298 34.149 31.823 0.046 0.000 0.995 51 V HN 0.533 nan 8.190 nan 0.000 0.424 52 K N 6.654 127.148 120.400 0.156 0.000 2.221 52 K HA 0.572 4.906 4.320 0.022 0.000 0.258 52 K C -0.926 175.748 176.600 0.124 0.000 0.944 52 K CA -0.836 55.533 56.287 0.137 0.000 0.823 52 K CB 1.568 34.160 32.500 0.154 0.000 1.113 52 K HN 0.647 nan 8.250 nan 0.000 0.431 53 I N 6.008 126.627 120.570 0.082 0.000 2.395 53 I HA 0.086 4.269 4.170 0.022 0.000 0.289 53 I C 1.097 177.262 176.117 0.080 0.000 1.023 53 I CA -0.069 61.273 61.300 0.071 0.000 1.350 53 I CB 0.926 38.948 38.000 0.036 0.000 1.409 53 I HN 0.692 nan 8.210 nan 0.000 0.507 54 L N 5.598 126.886 121.223 0.108 0.000 2.537 54 L HA 0.163 4.516 4.340 0.022 0.000 0.224 54 L C -0.336 176.648 176.870 0.191 0.000 1.065 54 L CA 0.265 55.178 54.840 0.120 0.000 0.860 54 L CB 0.228 42.362 42.059 0.125 0.000 1.086 54 L HN 0.546 nan 8.230 nan 0.000 0.482 55 Y N 0.858 121.179 120.300 0.034 0.000 2.298 55 Y HA 0.558 5.121 4.550 0.021 0.000 0.322 55 Y C -0.118 175.797 175.900 0.025 0.000 1.138 55 Y CA -0.432 57.684 58.100 0.027 0.000 1.127 55 Y CB 0.743 39.220 38.460 0.029 0.000 1.178 55 Y HN 0.145 nan 8.280 nan 0.000 0.428 56 G N 4.844 113.391 108.800 -0.422 0.000 2.631 56 G HA2 -0.070 3.903 3.960 0.022 0.000 0.504 56 G HA3 -0.070 3.903 3.960 0.022 0.000 0.504 56 G C -0.371 174.404 174.900 -0.208 0.000 1.306 56 G CA -0.028 44.773 45.100 -0.498 0.000 0.897 56 G HN 1.107 nan 8.290 nan 0.000 0.520 57 K N -0.479 119.821 120.400 -0.168 0.000 2.425 57 K HA 0.422 4.755 4.320 0.022 0.000 0.201 57 K C 0.635 177.198 176.600 -0.062 0.000 1.128 57 K CA 1.097 57.332 56.287 -0.086 0.000 1.000 57 K CB 0.703 33.165 32.500 -0.063 0.000 0.961 57 K HN 0.573 nan 8.250 nan 0.000 0.555 58 E N 1.054 121.209 120.200 -0.075 0.000 2.109 58 E HA 0.138 4.502 4.350 0.022 0.000 0.278 58 E C -0.308 176.270 176.600 -0.037 0.000 0.954 58 E CA -0.269 56.105 56.400 -0.044 0.000 0.779 58 E CB 1.131 30.807 29.700 -0.041 0.000 1.093 58 E HN 0.368 nan 8.360 nan 0.000 0.401 59 T N 0.265 114.806 114.554 -0.020 0.000 3.069 59 T HA 0.141 4.504 4.350 0.022 0.000 0.252 59 T C 0.583 175.264 174.700 -0.032 0.000 1.053 59 T CA -0.331 61.755 62.100 -0.022 0.000 0.964 59 T CB 0.189 69.050 68.868 -0.011 0.000 1.005 59 T HN 0.345 nan 8.240 nan 0.000 0.532 60 E N 2.161 122.352 120.200 -0.015 0.000 2.283 60 E HA 0.431 4.794 4.350 0.022 0.000 0.278 60 E C -0.443 176.137 176.600 -0.033 0.000 1.027 60 E CA -0.246 56.143 56.400 -0.019 0.000 0.843 60 E CB 0.748 30.483 29.700 0.059 0.000 1.062 60 E HN 0.548 nan 8.360 nan 0.000 0.401 61 T N 0.788 115.302 114.554 -0.066 0.000 2.762 61 T HA 0.490 4.853 4.350 0.022 0.000 0.301 61 T C -0.335 174.329 174.700 -0.061 0.000 1.299 61 T CA -0.826 61.242 62.100 -0.054 0.000 1.005 61 T CB 0.611 69.441 68.868 -0.062 0.000 1.377 61 T HN 0.322 nan 8.240 nan 0.000 0.504 62 I N 1.652 122.197 120.570 -0.043 0.000 2.339 62 I HA 0.319 4.502 4.170 0.022 0.000 0.290 62 I C 0.006 176.103 176.117 -0.033 0.000 0.994 62 I CA -0.736 60.538 61.300 -0.044 0.000 1.191 62 I CB 1.091 39.062 38.000 -0.049 0.000 1.343 62 I HN 0.665 nan 8.210 nan 0.000 0.458 63 H N 8.002 126.972 119.070 -0.167 0.000 2.458 63 H HA 0.355 4.924 4.556 0.021 0.000 0.330 63 H C -0.937 174.327 175.328 -0.106 0.000 1.111 63 H CA -0.975 54.947 56.048 -0.211 0.000 1.245 63 H CB 1.443 30.928 29.762 -0.461 0.000 1.456 63 H HN 0.445 nan 8.280 nan 0.000 0.488 64 K N 4.129 124.165 120.400 -0.608 0.000 2.307 64 K HA 0.264 4.597 4.320 0.022 0.000 0.263 64 K C -0.915 175.419 176.600 -0.442 0.000 0.973 64 K CA -0.756 55.297 56.287 -0.389 0.000 0.846 64 K CB 1.970 34.322 32.500 -0.247 0.000 1.100 64 K HN 0.763 nan 8.250 nan 0.000 0.438 65 E N 3.404 123.549 120.200 -0.093 0.000 2.281 65 E HA 0.219 4.582 4.350 0.022 0.000 0.266 65 E C -1.220 175.559 176.600 0.298 0.000 0.893 65 E CA -0.720 55.737 56.400 0.096 0.000 0.798 65 E CB 0.635 30.594 29.700 0.433 0.000 1.245 65 E HN 0.496 nan 8.360 nan 0.000 0.410 66 Y N 2.849 123.230 120.300 0.135 0.000 3.078 66 Y HA -0.303 4.258 4.550 0.019 0.000 0.202 66 Y C 1.173 177.202 175.900 0.215 0.000 1.322 66 Y CA 1.631 59.822 58.100 0.151 0.000 1.118 66 Y CB -1.618 36.937 38.460 0.158 0.000 1.343 66 Y HN 0.994 nan 8.280 nan 0.000 0.499 67 G N -2.634 106.292 108.800 0.210 0.000 2.234 67 G HA2 -0.349 3.625 3.960 0.022 0.000 0.260 67 G HA3 -0.349 3.625 3.960 0.022 0.000 0.260 67 G C 0.249 175.181 174.900 0.054 0.000 0.987 67 G CA -0.100 45.103 45.100 0.172 0.000 0.625 67 G HN 0.701 nan 8.290 nan 0.000 0.532 68 C N 1.293 120.625 119.300 0.053 0.000 2.358 68 C HA 0.771 5.244 4.460 0.022 0.000 0.342 68 C C 0.716 175.466 174.990 -0.400 0.000 1.234 68 C CA -0.885 58.014 59.018 -0.198 0.000 1.969 68 C CB 0.903 28.529 27.740 -0.190 0.000 2.346 68 C HN 0.423 nan 8.230 nan 0.000 0.525 69 L N 2.478 123.374 121.223 -0.545 0.000 2.295 69 L HA 0.559 4.913 4.340 0.022 0.000 0.285 69 L C -1.028 175.426 176.870 -0.694 0.000 1.035 69 L CA -0.064 54.501 54.840 -0.458 0.000 0.806 69 L CB 0.659 42.556 42.059 -0.270 0.000 1.214 69 L HN 0.560 nan 8.230 nan 0.000 0.426 70 F N 2.380 122.257 119.950 -0.121 0.000 2.500 70 F HA 0.370 4.911 4.527 0.023 0.000 0.349 70 F C 0.246 175.952 175.800 -0.157 0.000 1.127 70 F CA -0.734 57.186 58.000 -0.134 0.000 0.998 70 F CB 1.411 40.293 39.000 -0.197 0.000 1.237 70 F HN 0.338 nan 8.300 nan 0.000 0.439 71 K N 5.506 125.923 120.400 0.028 0.000 2.249 71 K HA 0.771 5.104 4.320 0.022 0.000 0.280 71 K C -0.906 175.590 176.600 -0.174 0.000 1.033 71 K CA -0.362 55.918 56.287 -0.011 0.000 0.946 71 K CB 0.900 33.455 32.500 0.092 0.000 1.005 71 K HN 0.825 nan 8.250 nan 0.000 0.469 72 L N 0.013 120.983 121.223 -0.422 0.000 2.775 72 L HA 0.482 4.836 4.340 0.022 0.000 0.263 72 L C -1.631 174.825 176.870 -0.689 0.000 1.017 72 L CA -1.153 53.146 54.840 -0.901 0.000 0.891 72 L CB 1.883 43.688 42.059 -0.424 0.000 1.482 72 L HN 0.487 nan 8.230 nan 0.000 0.410 73 D N 1.478 121.471 120.400 -0.678 0.000 2.412 73 D HA 0.266 4.919 4.640 0.022 0.000 0.224 73 D C 1.030 177.251 176.300 -0.131 0.000 1.093 73 D CA -0.185 53.685 54.000 -0.217 0.000 0.850 73 D CB 2.183 42.976 40.800 -0.011 0.000 1.046 73 D HN 0.627 nan 8.370 nan 0.000 0.507 74 V N 2.563 122.417 119.914 -0.100 0.000 3.078 74 V HA -0.001 4.133 4.120 0.022 0.000 0.265 74 V C 1.732 177.810 176.094 -0.027 0.000 1.122 74 V CA 1.472 63.734 62.300 -0.063 0.000 1.141 74 V CB -0.607 31.173 31.823 -0.071 0.000 0.735 74 V HN 0.479 nan 8.190 nan 0.000 0.498 75 A N 0.056 122.865 122.820 -0.018 0.000 2.123 75 A HA 0.188 4.521 4.320 0.022 0.000 0.214 75 A C 2.098 179.684 177.584 0.003 0.000 1.152 75 A CA 1.179 53.215 52.037 -0.001 0.000 0.728 75 A CB -0.141 18.864 19.000 0.008 0.000 0.814 75 A HN 0.573 nan 8.150 nan 0.000 0.464 76 K N -1.186 119.220 120.400 0.010 0.000 2.521 76 K HA 0.361 4.694 4.320 0.022 0.000 0.213 76 K C -0.720 175.906 176.600 0.044 0.000 1.223 76 K CA 0.055 56.359 56.287 0.029 0.000 1.013 76 K CB 1.198 33.733 32.500 0.059 0.000 1.017 76 K HN 0.206 nan 8.250 nan 0.000 0.591 77 I N 2.756 123.344 120.570 0.030 0.000 2.499 77 I HA 0.286 4.470 4.170 0.022 0.000 0.288 77 I C -0.544 175.619 176.117 0.078 0.000 1.048 77 I CA -0.919 60.419 61.300 0.063 0.000 1.062 77 I CB 1.585 39.608 38.000 0.039 0.000 1.238 77 I HN 0.089 nan 8.210 nan 0.000 0.426 78 M N 6.163 125.820 119.600 0.095 0.000 2.249 78 M HA 0.331 4.824 4.480 0.022 0.000 0.351 78 M C -1.508 174.895 176.300 0.172 0.000 1.180 78 M CA -0.092 55.259 55.300 0.085 0.000 1.127 78 M CB 2.055 34.664 32.600 0.015 0.000 1.546 78 M HN 0.737 nan 8.290 nan 0.000 0.461 79 W N 4.147 125.418 121.300 -0.049 0.000 2.361 79 W HA 0.423 5.093 4.660 0.016 0.000 0.314 79 W C -1.264 175.193 176.519 -0.102 0.000 1.041 79 W CA -0.558 56.758 57.345 -0.049 0.000 1.241 79 W CB 1.609 31.002 29.460 -0.112 0.000 1.279 79 W HN 0.870 nan 8.180 nan 0.000 0.436 80 S N 3.922 119.252 115.700 -0.616 0.000 2.439 80 S HA 0.001 4.484 4.470 0.022 0.000 0.282 80 S C 0.929 175.283 174.600 -0.409 0.000 1.170 80 S CA 0.014 57.949 58.200 -0.441 0.000 1.054 80 S CB 1.492 64.422 63.200 -0.450 0.000 0.956 80 S HN 0.681 nan 8.310 nan 0.000 0.490 81 Q N 4.517 124.222 119.800 -0.157 0.000 2.079 81 Q HA 0.048 4.401 4.340 0.022 0.000 0.200 81 Q C 1.915 177.878 176.000 -0.062 0.000 0.974 81 Q CA 2.015 57.791 55.803 -0.046 0.000 0.840 81 Q CB -0.689 28.058 28.738 0.015 0.000 0.898 81 Q HN 0.873 nan 8.270 nan 0.000 0.430 82 G N -0.231 108.520 108.800 -0.083 0.000 2.776 82 G HA2 -0.146 3.827 3.960 0.022 0.000 0.209 82 G HA3 -0.146 3.827 3.960 0.022 0.000 0.209 82 G C 0.993 175.845 174.900 -0.080 0.000 1.145 82 G CA 0.328 45.394 45.100 -0.057 0.000 0.791 82 G HN 0.265 nan 8.290 nan 0.000 0.530 83 N N 0.149 118.763 118.700 -0.143 0.000 2.236 83 N HA 0.154 4.907 4.740 0.022 0.000 0.196 83 N C 2.016 177.484 175.510 -0.070 0.000 1.114 83 N CA -0.240 52.727 53.050 -0.137 0.000 0.859 83 N CB 0.396 38.727 38.487 -0.259 0.000 0.982 83 N HN 0.291 nan 8.380 nan 0.000 0.493 84 I N 0.946 121.490 120.570 -0.043 0.000 2.194 84 I HA -0.279 3.904 4.170 0.022 0.000 0.246 84 I C 2.243 178.386 176.117 0.043 0.000 1.093 84 I CA 1.325 62.655 61.300 0.051 0.000 1.355 84 I CB -0.046 38.041 38.000 0.145 0.000 1.046 84 I HN 0.030 nan 8.210 nan 0.000 0.413 85 E N 1.014 121.227 120.200 0.021 0.000 2.077 85 E HA -0.264 4.099 4.350 0.022 0.000 0.193 85 E C 1.929 178.524 176.600 -0.008 0.000 0.989 85 E CA 1.362 57.759 56.400 -0.004 0.000 0.800 85 E CB -0.062 29.636 29.700 -0.004 0.000 0.746 85 E HN 0.319 nan 8.360 nan 0.000 0.452 86 E N 0.129 120.341 120.200 0.019 0.000 2.106 86 E HA -0.094 4.269 4.350 0.022 0.000 0.192 86 E C 1.917 178.577 176.600 0.101 0.000 0.984 86 E CA 1.105 57.521 56.400 0.026 0.000 0.806 86 E CB 0.019 29.760 29.700 0.068 0.000 0.750 86 E HN 0.146 nan 8.360 nan 0.000 0.458 87 R N 0.105 120.755 120.500 0.251 0.000 2.081 87 R HA -0.092 4.262 4.340 0.022 0.000 0.235 87 R C 2.339 178.716 176.300 0.127 0.000 1.131 87 R CA 1.609 57.904 56.100 0.325 0.000 0.960 87 R CB -0.213 30.240 30.300 0.255 0.000 0.856 87 R HN 0.075 nan 8.270 nan 0.000 0.436 88 K N 0.193 120.586 120.400 -0.012 0.000 2.097 88 K HA -0.158 4.175 4.320 0.022 0.000 0.206 88 K C 2.174 178.749 176.600 -0.042 0.000 1.049 88 K CA 1.207 57.414 56.287 -0.133 0.000 0.933 88 K CB -0.100 32.237 32.500 -0.272 0.000 0.717 88 K HN 0.062 nan 8.250 nan 0.000 0.442 89 R N 0.085 120.563 120.500 -0.037 0.000 2.090 89 R HA -0.004 4.350 4.340 0.022 0.000 0.228 89 R C 1.967 178.238 176.300 -0.048 0.000 1.110 89 R CA 1.009 57.087 56.100 -0.037 0.000 0.973 89 R CB 0.105 30.365 30.300 -0.067 0.000 0.869 89 R HN 0.101 nan 8.270 nan 0.000 0.440 90 M N 0.019 119.561 119.600 -0.097 0.000 2.319 90 M HA -0.006 4.488 4.480 0.022 0.000 0.265 90 M C 2.257 178.541 176.300 -0.028 0.000 1.068 90 M CA 1.086 56.300 55.300 -0.145 0.000 1.118 90 M CB -0.802 31.652 32.600 -0.242 0.000 1.395 90 M HN 0.223 nan 8.290 nan 0.000 0.435 91 A N -0.155 122.676 122.820 0.019 0.000 1.892 91 A HA -0.175 4.158 4.320 0.022 0.000 0.218 91 A C 1.552 179.028 177.584 -0.180 0.000 1.188 91 A CA 1.730 53.744 52.037 -0.039 0.000 0.631 91 A CB -0.820 18.115 19.000 -0.109 0.000 0.822 91 A HN 0.451 nan 8.150 nan 0.000 0.447 92 F N -2.032 117.930 119.950 0.019 0.000 2.668 92 F HA 0.312 4.851 4.527 0.021 0.000 0.301 92 F C 1.290 177.101 175.800 0.018 0.000 1.106 92 F CA -0.427 57.591 58.000 0.030 0.000 1.289 92 F CB 0.387 39.385 39.000 -0.003 0.000 1.006 92 F HN 0.171 nan 8.300 nan 0.000 0.535 93 I N -1.250 119.386 120.570 0.110 0.000 2.928 93 I HA -0.043 4.140 4.170 0.022 0.000 0.266 93 I C 1.349 177.524 176.117 0.095 0.000 1.234 93 I CA 0.744 62.089 61.300 0.075 0.000 1.483 93 I CB -0.306 37.672 38.000 -0.037 0.000 1.097 93 I HN 0.054 nan 8.210 nan 0.000 0.455 94 S N 0.158 115.908 115.700 0.082 0.000 2.721 94 S HA 0.561 5.044 4.470 0.022 0.000 0.296 94 S C -0.492 174.158 174.600 0.085 0.000 1.093 94 S CA -0.548 57.701 58.200 0.081 0.000 0.959 94 S CB 0.598 63.832 63.200 0.056 0.000 1.301 94 S HN 0.527 nan 8.310 nan 0.000 0.550 95 N N -0.429 118.311 118.700 0.068 0.000 3.046 95 N HA 0.186 4.940 4.740 0.022 0.000 0.243 95 N C -0.942 174.594 175.510 0.044 0.000 1.452 95 N CA -0.521 52.568 53.050 0.065 0.000 0.882 95 N CB 0.713 39.242 38.487 0.071 0.000 1.425 95 N HN 0.434 nan 8.380 nan 0.000 0.517 96 E N 0.057 120.280 120.200 0.039 0.000 2.472 96 E HA -0.037 4.326 4.350 0.022 0.000 0.200 96 E C 0.374 176.988 176.600 0.023 0.000 1.046 96 E CA 0.986 57.400 56.400 0.023 0.000 0.871 96 E CB -0.587 29.126 29.700 0.021 0.000 0.806 96 E HN 0.574 nan 8.360 nan 0.000 0.533 97 N N 0.253 118.973 118.700 0.033 0.000 2.336 97 N HA 0.032 4.785 4.740 0.022 0.000 0.189 97 N C -0.106 175.428 175.510 0.040 0.000 1.113 97 N CA -0.019 53.052 53.050 0.035 0.000 0.858 97 N CB 0.431 38.941 38.487 0.040 0.000 0.970 97 N HN 0.143 nan 8.380 nan 0.000 0.471 98 E N 0.853 121.077 120.200 0.041 0.000 2.214 98 E HA 0.360 4.723 4.350 0.022 0.000 0.274 98 E C -0.861 175.763 176.600 0.040 0.000 0.977 98 E CA -0.602 55.828 56.400 0.051 0.000 0.827 98 E CB 2.564 32.301 29.700 0.062 0.000 1.130 98 E HN -0.168 nan 8.360 nan 0.000 0.394 99 V N 2.999 122.947 119.914 0.057 0.000 2.398 99 V HA 0.278 4.411 4.120 0.022 0.000 0.286 99 V C -0.309 175.835 176.094 0.083 0.000 1.026 99 V CA -0.644 61.690 62.300 0.057 0.000 0.868 99 V CB 1.629 33.508 31.823 0.093 0.000 0.982 99 V HN 0.374 nan 8.190 nan 0.000 0.443 100 V N 5.530 125.483 119.914 0.066 0.000 2.555 100 V HA 0.507 4.640 4.120 0.022 0.000 0.302 100 V C -0.305 175.848 176.094 0.099 0.000 1.038 100 V CA -0.646 61.703 62.300 0.082 0.000 0.887 100 V CB 2.202 34.062 31.823 0.062 0.000 0.991 100 V HN 0.584 nan 8.190 nan 0.000 0.434 101 V N 3.272 123.235 119.914 0.080 0.000 2.398 101 V HA 0.405 4.538 4.120 0.022 0.000 0.286 101 V C -0.453 175.660 176.094 0.032 0.000 1.026 101 V CA -0.459 61.847 62.300 0.010 0.000 0.868 101 V CB 1.788 33.478 31.823 -0.221 0.000 0.982 101 V HN 0.900 nan 8.190 nan 0.000 0.443 102 D N 4.626 125.049 120.400 0.038 0.000 2.412 102 D HA 0.367 5.021 4.640 0.022 0.000 0.224 102 D C 0.682 176.985 176.300 0.006 0.000 1.093 102 D CA -0.301 53.749 54.000 0.085 0.000 0.850 102 D CB 1.599 42.480 40.800 0.135 0.000 1.046 102 D HN 0.467 nan 8.370 nan 0.000 0.507 103 M N 2.345 121.933 119.600 -0.020 0.000 2.419 103 M HA 0.066 4.559 4.480 0.022 0.000 0.264 103 M C -0.003 175.884 176.300 -0.689 0.000 1.082 103 M CA 0.765 55.866 55.300 -0.331 0.000 1.119 103 M CB 0.246 32.626 32.600 -0.366 0.000 1.398 103 M HN 0.270 nan 8.290 nan 0.000 0.453 104 F N -0.950 118.972 119.950 -0.046 0.000 2.584 104 F HA 0.436 4.977 4.527 0.023 0.000 0.328 104 F C 0.930 176.738 175.800 0.014 0.000 1.407 104 F CA -0.702 57.243 58.000 -0.092 0.000 1.145 104 F CB -0.160 38.731 39.000 -0.182 0.000 1.440 104 F HN -0.110 nan 8.300 nan 0.000 0.580 105 A N 0.696 123.600 122.820 0.140 0.000 2.014 105 A HA 0.381 4.714 4.320 0.022 0.000 0.218 105 A C 2.022 179.711 177.584 0.174 0.000 1.163 105 A CA 1.159 53.291 52.037 0.159 0.000 0.652 105 A CB -0.930 18.141 19.000 0.118 0.000 0.808 105 A HN 0.903 nan 8.150 nan 0.000 0.449 106 G N 0.159 109.070 108.800 0.186 0.000 2.574 106 G HA2 -0.371 3.602 3.960 0.022 0.000 0.286 106 G HA3 -0.371 3.602 3.960 0.022 0.000 0.286 106 G C 0.891 175.840 174.900 0.082 0.000 1.212 106 G CA 0.858 46.084 45.100 0.209 0.000 0.979 106 G HN 1.376 nan 8.290 nan 0.000 0.557 107 I N -0.849 119.657 120.570 -0.107 0.000 3.684 107 I HA 0.521 4.705 4.170 0.022 0.000 0.304 107 I C 1.464 177.530 176.117 -0.086 0.000 1.278 107 I CA 0.990 62.228 61.300 -0.103 0.000 1.272 107 I CB -0.110 37.821 38.000 -0.114 0.000 1.029 107 I HN 2.198 nan 8.210 nan 0.000 0.458 108 G N 0.780 109.501 108.800 -0.132 0.000 2.186 108 G HA2 -0.247 3.726 3.960 0.022 0.000 0.130 108 G HA3 -0.247 3.726 3.960 0.022 0.000 0.130 108 G C 0.093 175.086 174.900 0.155 0.000 1.031 108 G CA 0.009 45.155 45.100 0.076 0.000 0.697 108 G HN 0.451 nan 8.290 nan 0.000 0.494 109 Y N -0.408 119.871 120.300 -0.034 0.000 2.151 109 Y HA -0.046 4.518 4.550 0.022 0.000 0.284 109 Y C 2.480 178.344 175.900 -0.058 0.000 1.166 109 Y CA 2.336 60.249 58.100 -0.311 0.000 1.163 109 Y CB -0.323 37.672 38.460 -0.776 0.000 0.974 109 Y HN 0.467 nan 8.280 nan 0.000 0.511 110 F N -2.564 117.527 119.950 0.235 0.000 2.553 110 F HA -0.033 4.506 4.527 0.020 0.000 0.282 110 F C 2.260 178.144 175.800 0.139 0.000 1.089 110 F CA 0.328 58.420 58.000 0.153 0.000 1.411 110 F CB -0.322 38.738 39.000 0.100 0.000 1.125 110 F HN -0.216 nan 8.300 nan 0.000 0.610 111 T N 1.583 116.330 114.554 0.321 0.000 2.720 111 T HA -0.148 4.215 4.350 0.022 0.000 0.268 111 T C 1.996 176.786 174.700 0.150 0.000 1.037 111 T CA 1.148 63.363 62.100 0.192 0.000 1.144 111 T CB -0.160 68.791 68.868 0.137 0.000 0.864 111 T HN 0.018 nan 8.240 nan 0.000 0.444 112 I N 1.309 122.000 120.570 0.202 0.000 2.133 112 I HA -0.047 4.136 4.170 0.022 0.000 0.238 112 I C -0.656 175.521 176.117 0.099 0.000 1.074 112 I CA 1.322 62.692 61.300 0.116 0.000 1.342 112 I CB -2.424 35.636 38.000 0.100 0.000 1.053 112 I HN 0.168 nan 8.210 nan 0.000 0.404 113 P HA -0.153 nan 4.420 nan 0.000 0.215 113 P C 2.279 179.671 177.300 0.153 0.000 1.153 113 P CA 1.307 64.571 63.100 0.274 0.000 0.853 113 P CB -0.037 31.881 31.700 0.364 0.000 0.788 114 L N -0.732 120.563 121.223 0.119 0.000 2.017 114 L HA -0.183 4.170 4.340 0.022 0.000 0.208 114 L C 2.249 179.107 176.870 -0.020 0.000 1.073 114 L CA 2.028 56.890 54.840 0.038 0.000 0.745 114 L CB -0.907 41.185 42.059 0.054 0.000 0.894 114 L HN -0.081 nan 8.230 nan 0.000 0.432 115 A N -0.435 122.373 122.820 -0.020 0.000 1.972 115 A HA -0.266 4.067 4.320 0.022 0.000 0.219 115 A C 2.377 179.881 177.584 -0.133 0.000 1.169 115 A CA 2.037 54.034 52.037 -0.066 0.000 0.635 115 A CB -0.479 18.485 19.000 -0.060 0.000 0.810 115 A HN 0.520 nan 8.150 nan 0.000 0.446 116 K N -2.077 118.200 120.400 -0.204 0.000 2.044 116 K HA -0.070 4.263 4.320 0.022 0.000 0.204 116 K C 1.575 177.870 176.600 -0.508 0.000 1.049 116 K CA 1.323 57.371 56.287 -0.399 0.000 0.945 116 K CB -0.190 31.956 32.500 -0.590 0.000 0.724 116 K HN 0.496 nan 8.250 nan 0.000 0.440 117 Y N -0.175 119.961 120.300 -0.273 0.000 2.503 117 Y HA 0.164 4.728 4.550 0.023 0.000 0.277 117 Y C 2.223 177.850 175.900 -0.456 0.000 1.102 117 Y CA 0.374 58.160 58.100 -0.525 0.000 1.261 117 Y CB 0.516 38.303 38.460 -1.122 0.000 1.096 117 Y HN 0.010 nan 8.280 nan 0.000 0.546 118 S N 0.035 115.638 115.700 -0.161 0.000 2.486 118 S HA -0.026 4.457 4.470 0.022 0.000 0.220 118 S C 0.486 175.074 174.600 -0.020 0.000 1.011 118 S CA 0.019 58.190 58.200 -0.048 0.000 0.921 118 S CB -0.135 63.055 63.200 -0.017 0.000 0.785 118 S HN 0.331 nan 8.310 nan 0.000 0.517 119 K N 0.676 121.041 120.400 -0.058 0.000 3.490 119 K HA -0.163 4.171 4.320 0.022 0.000 0.273 119 K C -2.900 173.684 176.600 -0.026 0.000 0.916 119 K CA 0.338 56.595 56.287 -0.050 0.000 0.718 119 K CB -2.282 30.193 32.500 -0.040 0.000 1.477 119 K HN 0.315 nan 8.250 nan 0.000 0.452 120 P HA 0.010 nan 4.420 nan 0.000 0.273 120 P C 0.773 178.056 177.300 -0.028 0.000 1.250 120 P CA -0.259 62.834 63.100 -0.012 0.000 0.793 120 P CB 0.693 32.389 31.700 -0.008 0.000 1.011 121 K N -0.438 119.949 120.400 -0.021 0.000 2.032 121 K HA -0.082 4.251 4.320 0.022 0.000 0.209 121 K C 0.739 177.295 176.600 -0.072 0.000 1.048 121 K CA 1.469 57.736 56.287 -0.034 0.000 0.927 121 K CB -0.330 32.159 32.500 -0.017 0.000 0.712 121 K HN 0.286 nan 8.250 nan 0.000 0.441 122 L N -0.712 120.455 121.223 -0.093 0.000 2.549 122 L HA 0.300 4.653 4.340 0.022 0.000 0.259 122 L C -1.825 174.928 176.870 -0.195 0.000 0.934 122 L CA -0.769 53.960 54.840 -0.186 0.000 0.865 122 L CB 2.390 44.281 42.059 -0.279 0.000 1.352 122 L HN -0.142 nan 8.230 nan 0.000 0.410 123 V N 4.110 123.893 119.914 -0.218 0.000 2.444 123 V HA 0.576 4.710 4.120 0.022 0.000 0.294 123 V C -1.424 174.543 176.094 -0.213 0.000 1.022 123 V CA -0.222 61.986 62.300 -0.152 0.000 0.850 123 V CB 1.445 33.242 31.823 -0.044 0.000 0.992 123 V HN 0.665 nan 8.190 nan 0.000 0.426 124 Y N 5.027 125.289 120.300 -0.062 0.000 2.436 124 Y HA 0.661 5.224 4.550 0.022 0.000 0.343 124 Y C 0.854 176.708 175.900 -0.076 0.000 1.008 124 Y CA 0.258 58.306 58.100 -0.087 0.000 1.241 124 Y CB 1.372 39.734 38.460 -0.164 0.000 1.153 124 Y HN 0.901 nan 8.280 nan 0.000 0.521 125 A N 6.267 129.143 122.820 0.092 0.000 2.316 125 A HA 0.608 4.941 4.320 0.022 0.000 0.324 125 A C -0.574 177.056 177.584 0.078 0.000 1.375 125 A CA -0.603 51.477 52.037 0.072 0.000 0.882 125 A CB -0.343 18.697 19.000 0.065 0.000 1.152 125 A HN 0.804 nan 8.150 nan 0.000 0.512 126 I N 1.731 122.309 120.570 0.013 0.000 2.353 126 I HA 0.492 4.675 4.170 0.022 0.000 0.293 126 I C 0.074 176.183 176.117 -0.013 0.000 0.992 126 I CA -0.233 61.053 61.300 -0.023 0.000 1.268 126 I CB 1.595 39.520 38.000 -0.126 0.000 1.387 126 I HN 0.677 nan 8.210 nan 0.000 0.478 127 E N 5.926 126.150 120.200 0.040 0.000 2.278 127 E HA 0.231 4.595 4.350 0.022 0.000 0.272 127 E C -0.338 176.272 176.600 0.018 0.000 0.890 127 E CA -0.671 55.770 56.400 0.068 0.000 0.770 127 E CB 1.739 31.557 29.700 0.196 0.000 1.212 127 E HN 0.478 nan 8.360 nan 0.000 0.415 128 K N 3.347 123.743 120.400 -0.006 0.000 2.262 128 K HA 0.108 4.441 4.320 0.022 0.000 0.200 128 K C -0.005 176.598 176.600 0.005 0.000 1.049 128 K CA 0.230 56.502 56.287 -0.026 0.000 0.979 128 K CB 0.108 32.594 32.500 -0.024 0.000 0.773 128 K HN 0.460 nan 8.250 nan 0.000 0.474 129 N N 1.065 119.800 118.700 0.059 0.000 2.422 129 N HA 0.087 4.840 4.740 0.022 0.000 0.264 129 N C -2.155 173.430 175.510 0.124 0.000 1.063 129 N CA -1.670 51.430 53.050 0.083 0.000 0.959 129 N CB 1.644 40.193 38.487 0.103 0.000 1.087 129 N HN -0.132 nan 8.380 nan 0.000 0.483 130 P HA -0.109 nan 4.420 nan 0.000 0.216 130 P C 0.777 178.185 177.300 0.181 0.000 1.150 130 P CA 1.264 64.438 63.100 0.124 0.000 0.837 130 P CB 0.233 31.967 31.700 0.056 0.000 0.786 131 T N -0.567 114.074 114.554 0.145 0.000 2.737 131 T HA -0.095 4.269 4.350 0.022 0.000 0.265 131 T C 1.928 176.795 174.700 0.279 0.000 1.038 131 T CA 1.634 63.833 62.100 0.166 0.000 1.144 131 T CB -0.962 68.002 68.868 0.159 0.000 0.866 131 T HN 0.030 nan 8.240 nan 0.000 0.434 132 A N 0.512 123.496 122.820 0.273 0.000 1.933 132 A HA -0.095 4.238 4.320 0.022 0.000 0.218 132 A C 2.093 179.828 177.584 0.252 0.000 1.175 132 A CA 1.494 53.706 52.037 0.292 0.000 0.628 132 A CB -1.051 18.084 19.000 0.225 0.000 0.814 132 A HN 0.581 nan 8.150 nan 0.000 0.444 133 Y N 0.162 120.528 120.300 0.109 0.000 2.165 133 Y HA -0.308 4.255 4.550 0.022 0.000 0.286 133 Y C 2.313 178.231 175.900 0.031 0.000 1.155 133 Y CA 2.372 60.508 58.100 0.060 0.000 1.164 133 Y CB -0.714 37.770 38.460 0.040 0.000 0.978 133 Y HN 0.643 nan 8.280 nan 0.000 0.513 134 H N -1.119 117.901 119.070 -0.083 0.000 2.319 134 H HA -0.258 4.311 4.556 0.022 0.000 0.297 134 H C 1.764 176.863 175.328 -0.383 0.000 1.097 134 H CA 2.692 58.560 56.048 -0.301 0.000 1.285 134 H CB -0.803 28.726 29.762 -0.389 0.000 1.368 134 H HN 0.400 nan 8.280 nan 0.000 0.495 135 Y N -0.061 120.173 120.300 -0.111 0.000 2.314 135 Y HA -0.114 4.450 4.550 0.024 0.000 0.293 135 Y C 2.796 178.585 175.900 -0.185 0.000 1.129 135 Y CA 0.922 58.926 58.100 -0.159 0.000 1.201 135 Y CB -0.499 37.960 38.460 -0.003 0.000 0.999 135 Y HN 0.253 nan 8.280 nan 0.000 0.541 136 L N -1.007 120.185 121.223 -0.052 0.000 2.043 136 L HA -0.328 4.025 4.340 0.022 0.000 0.212 136 L C 2.576 179.309 176.870 -0.229 0.000 1.075 136 L CA 1.766 56.537 54.840 -0.115 0.000 0.752 136 L CB -0.542 41.444 42.059 -0.122 0.000 0.891 136 L HN 0.501 nan 8.230 nan 0.000 0.432 137 C N 0.359 119.410 119.300 -0.415 0.000 2.436 137 C HA -0.150 4.323 4.460 0.022 0.000 0.277 137 C C 2.707 177.521 174.990 -0.292 0.000 1.241 137 C CA 1.044 59.817 59.018 -0.407 0.000 1.721 137 C CB -0.800 26.619 27.740 -0.534 0.000 2.043 137 C HN 0.550 nan 8.230 nan 0.000 0.472 138 E N 0.860 120.859 120.200 -0.335 0.000 2.130 138 E HA -0.187 4.176 4.350 0.022 0.000 0.196 138 E C 1.735 178.248 176.600 -0.146 0.000 0.998 138 E CA 1.348 57.608 56.400 -0.234 0.000 0.806 138 E CB -0.662 28.903 29.700 -0.225 0.000 0.738 138 E HN 0.687 nan 8.360 nan 0.000 0.459 139 N N 0.753 119.381 118.700 -0.119 0.000 2.216 139 N HA -0.037 4.716 4.740 0.022 0.000 0.183 139 N C 2.077 177.504 175.510 -0.139 0.000 1.017 139 N CA 0.497 53.479 53.050 -0.113 0.000 0.861 139 N CB -0.223 38.233 38.487 -0.052 0.000 0.986 139 N HN 0.209 nan 8.380 nan 0.000 0.428 140 I N 1.217 121.710 120.570 -0.128 0.000 2.163 140 I HA -0.254 3.930 4.170 0.022 0.000 0.243 140 I C 2.116 178.160 176.117 -0.123 0.000 1.085 140 I CA 1.110 62.338 61.300 -0.121 0.000 1.347 140 I CB -0.073 37.858 38.000 -0.115 0.000 1.044 140 I HN 0.024 nan 8.210 nan 0.000 0.408 141 K N 0.726 121.052 120.400 -0.124 0.000 2.025 141 K HA -0.089 4.245 4.320 0.022 0.000 0.207 141 K C 2.152 178.687 176.600 -0.109 0.000 1.049 141 K CA 1.321 57.542 56.287 -0.110 0.000 0.933 141 K CB -0.668 31.767 32.500 -0.108 0.000 0.714 141 K HN 0.330 nan 8.250 nan 0.000 0.438 142 L N 1.004 122.156 121.223 -0.119 0.000 2.043 142 L HA -0.233 4.121 4.340 0.022 0.000 0.212 142 L C 1.224 178.011 176.870 -0.138 0.000 1.075 142 L CA 1.468 56.236 54.840 -0.121 0.000 0.752 142 L CB -0.464 41.517 42.059 -0.130 0.000 0.891 142 L HN 0.248 nan 8.230 nan 0.000 0.432 143 N N -0.268 118.336 118.700 -0.161 0.000 2.383 143 N HA -0.003 4.750 4.740 0.022 0.000 0.192 143 N C -0.253 175.172 175.510 -0.142 0.000 1.141 143 N CA -0.015 52.932 53.050 -0.172 0.000 0.851 143 N CB 0.168 38.526 38.487 -0.215 0.000 0.976 143 N HN 0.104 nan 8.380 nan 0.000 0.465 144 K N 0.124 120.453 120.400 -0.119 0.000 3.077 144 K HA -0.192 4.141 4.320 0.022 0.000 0.264 144 K C -0.931 175.607 176.600 -0.103 0.000 1.008 144 K CA 0.384 56.611 56.287 -0.101 0.000 0.740 144 K CB -1.911 30.534 32.500 -0.092 0.000 1.273 144 K HN 0.310 nan 8.250 nan 0.000 0.477 145 L N 0.639 121.797 121.223 -0.108 0.000 2.326 145 L HA 0.200 4.554 4.340 0.022 0.000 0.278 145 L C 1.174 177.990 176.870 -0.090 0.000 1.092 145 L CA -0.592 54.185 54.840 -0.105 0.000 0.810 145 L CB 0.734 42.727 42.059 -0.110 0.000 1.153 145 L HN 0.165 nan 8.230 nan 0.000 0.439 146 N N 1.506 120.155 118.700 -0.085 0.000 2.184 146 N HA 0.000 4.753 4.740 0.022 0.000 0.206 146 N C 0.233 175.694 175.510 -0.081 0.000 1.151 146 N CA 0.089 53.093 53.050 -0.075 0.000 0.878 146 N CB 0.281 38.730 38.487 -0.064 0.000 1.014 146 N HN 0.624 nan 8.380 nan 0.000 0.512 147 N N 0.035 118.681 118.700 -0.091 0.000 2.338 147 N HA 0.079 4.832 4.740 0.022 0.000 0.251 147 N C -0.815 174.619 175.510 -0.126 0.000 1.199 147 N CA -0.184 52.804 53.050 -0.104 0.000 0.879 147 N CB 0.272 38.705 38.487 -0.091 0.000 1.159 147 N HN -0.255 nan 8.380 nan 0.000 0.514 148 V N 1.012 120.855 119.914 -0.118 0.000 2.588 148 V HA 0.483 4.616 4.120 0.022 0.000 0.304 148 V C -0.316 175.710 176.094 -0.112 0.000 1.042 148 V CA -0.715 61.514 62.300 -0.118 0.000 0.877 148 V CB 2.197 33.971 31.823 -0.082 0.000 0.996 148 V HN 0.088 nan 8.190 nan 0.000 0.425 149 I N 6.868 127.360 120.570 -0.130 0.000 2.390 149 I HA 0.386 4.569 4.170 0.022 0.000 0.283 149 I C -2.483 173.653 176.117 0.032 0.000 1.016 149 I CA -1.896 59.368 61.300 -0.060 0.000 1.151 149 I CB 2.493 40.437 38.000 -0.094 0.000 1.293 149 I HN 0.441 nan 8.210 nan 0.000 0.458 150 P HA 0.378 nan 4.420 nan 0.000 0.279 150 P C -0.747 176.714 177.300 0.269 0.000 1.239 150 P CA -0.118 63.075 63.100 0.155 0.000 0.789 150 P CB 0.997 32.731 31.700 0.057 0.000 0.933 151 I N 2.957 123.684 120.570 0.261 0.000 2.447 151 I HA 0.233 4.417 4.170 0.022 0.000 0.287 151 I C -0.331 175.750 176.117 -0.061 0.000 1.023 151 I CA -1.107 60.258 61.300 0.108 0.000 1.083 151 I CB 2.009 40.032 38.000 0.038 0.000 1.245 151 I HN 0.133 nan 8.210 nan 0.000 0.434 152 L N 7.697 128.654 121.223 -0.443 0.000 2.312 152 L HA 0.815 5.168 4.340 0.022 0.000 0.287 152 L C -0.116 176.562 176.870 -0.320 0.000 1.091 152 L CA 0.375 54.775 54.840 -0.733 0.000 0.846 152 L CB -0.103 41.148 42.059 -1.345 0.000 1.219 152 L HN 0.771 nan 8.230 nan 0.000 0.439 153 A N 3.474 126.180 122.820 -0.190 0.000 2.549 153 A HA 0.340 4.673 4.320 0.022 0.000 0.291 153 A C -1.506 176.030 177.584 -0.080 0.000 1.034 153 A CA -0.803 51.167 52.037 -0.112 0.000 0.655 153 A CB 0.468 19.416 19.000 -0.086 0.000 1.299 153 A HN 0.504 nan 8.150 nan 0.000 0.427 154 D N 0.842 121.214 120.400 -0.046 0.000 2.383 154 D HA 0.067 4.721 4.640 0.022 0.000 0.252 154 D C 1.205 177.493 176.300 -0.020 0.000 1.166 154 D CA 0.350 54.337 54.000 -0.022 0.000 0.879 154 D CB 0.731 41.545 40.800 0.023 0.000 1.164 154 D HN 0.574 nan 8.370 nan 0.000 0.462 155 N N 4.087 122.745 118.700 -0.069 0.000 2.348 155 N HA -0.224 4.529 4.740 0.022 0.000 0.185 155 N C 1.276 176.848 175.510 0.103 0.000 1.019 155 N CA 1.129 54.169 53.050 -0.017 0.000 0.880 155 N CB -0.199 38.184 38.487 -0.173 0.000 0.965 155 N HN 0.364 nan 8.380 nan 0.000 0.437 156 R N -0.524 120.033 120.500 0.095 0.000 2.237 156 R HA 0.016 4.369 4.340 0.022 0.000 0.219 156 R C 0.446 176.761 176.300 0.025 0.000 1.080 156 R CA 1.063 57.197 56.100 0.057 0.000 0.995 156 R CB 0.012 30.338 30.300 0.043 0.000 0.875 156 R HN 0.371 nan 8.270 nan 0.000 0.462 157 D N -0.386 120.034 120.400 0.032 0.000 2.367 157 D HA 0.031 4.684 4.640 0.022 0.000 0.207 157 D C 0.124 176.442 176.300 0.029 0.000 1.034 157 D CA 0.302 54.312 54.000 0.017 0.000 0.861 157 D CB 0.506 41.307 40.800 0.002 0.000 0.943 157 D HN -0.102 nan 8.370 nan 0.000 0.515 158 V N 2.536 122.491 119.914 0.069 0.000 2.686 158 V HA 0.043 4.176 4.120 0.022 0.000 0.295 158 V C 0.614 176.791 176.094 0.139 0.000 1.055 158 V CA -0.146 62.204 62.300 0.084 0.000 1.050 158 V CB 1.072 32.944 31.823 0.082 0.000 0.984 158 V HN 0.117 nan 8.190 nan 0.000 0.482 159 E N 5.506 125.752 120.200 0.077 0.000 2.256 159 E HA 0.480 4.843 4.350 0.022 0.000 0.243 159 E C -1.210 175.423 176.600 0.054 0.000 0.925 159 E CA -0.447 56.000 56.400 0.077 0.000 0.748 159 E CB 0.853 30.571 29.700 0.029 0.000 1.206 159 E HN 0.563 nan 8.360 nan 0.000 0.428 160 L N 3.052 124.367 121.223 0.153 0.000 2.495 160 L HA 0.330 4.683 4.340 0.022 0.000 0.248 160 L C -0.127 176.838 176.870 0.158 0.000 1.229 160 L CA -0.838 54.011 54.840 0.016 0.000 0.942 160 L CB 0.935 42.794 42.059 -0.333 0.000 1.242 160 L HN 0.259 nan 8.230 nan 0.000 0.484 161 K N 2.367 122.825 120.400 0.097 0.000 2.379 161 K HA 0.048 4.381 4.320 0.022 0.000 0.284 161 K C -0.068 176.597 176.600 0.108 0.000 1.044 161 K CA 0.227 56.576 56.287 0.103 0.000 0.974 161 K CB 0.630 33.169 32.500 0.065 0.000 0.962 161 K HN 0.427 nan 8.250 nan 0.000 0.474 162 D N 1.644 122.129 120.400 0.142 0.000 2.689 162 D HA -0.151 4.503 4.640 0.022 0.000 0.237 162 D C 0.783 177.159 176.300 0.127 0.000 1.148 162 D CA 1.117 55.204 54.000 0.146 0.000 0.656 162 D CB -1.289 39.586 40.800 0.125 0.000 1.050 162 D HN 0.444 nan 8.370 nan 0.000 0.426 163 V N -3.852 116.137 119.914 0.125 0.000 3.612 163 V HA 0.553 4.686 4.120 0.022 0.000 0.268 163 V C 0.817 176.993 176.094 0.136 0.000 1.365 163 V CA 0.759 63.129 62.300 0.117 0.000 1.044 163 V CB 0.885 32.761 31.823 0.088 0.000 0.820 163 V HN 0.351 nan 8.190 nan 0.000 0.444 164 A N 0.709 123.610 122.820 0.136 0.000 2.274 164 A HA 0.506 4.839 4.320 0.022 0.000 0.309 164 A C 0.622 178.281 177.584 0.126 0.000 1.226 164 A CA -0.079 52.035 52.037 0.130 0.000 0.853 164 A CB 0.405 19.477 19.000 0.120 0.000 1.146 164 A HN 0.371 nan 8.150 nan 0.000 0.518 165 D N 0.733 121.203 120.400 0.116 0.000 2.249 165 D HA 0.009 4.662 4.640 0.022 0.000 0.205 165 D C 0.611 176.979 176.300 0.113 0.000 0.962 165 D CA 1.066 55.134 54.000 0.113 0.000 0.860 165 D CB 0.415 41.274 40.800 0.099 0.000 0.955 165 D HN 0.601 nan 8.370 nan 0.000 0.505 166 R N 0.369 120.939 120.500 0.116 0.000 2.535 166 R HA 0.382 4.735 4.340 0.022 0.000 0.274 166 R C -1.990 174.394 176.300 0.140 0.000 1.090 166 R CA -0.392 55.788 56.100 0.134 0.000 0.930 166 R CB 1.984 32.384 30.300 0.166 0.000 1.223 166 R HN -0.265 nan 8.270 nan 0.000 0.441 167 V N 5.466 125.469 119.914 0.148 0.000 2.540 167 V HA 0.521 4.654 4.120 0.022 0.000 0.302 167 V C -0.564 175.669 176.094 0.232 0.000 1.035 167 V CA -0.860 61.534 62.300 0.156 0.000 0.873 167 V CB 1.795 33.693 31.823 0.124 0.000 0.992 167 V HN 0.588 nan 8.190 nan 0.000 0.428 168 I N 5.098 125.803 120.570 0.224 0.000 2.377 168 I HA 0.480 4.663 4.170 0.022 0.000 0.293 168 I C 0.255 176.542 176.117 0.284 0.000 0.987 168 I CA -0.177 61.275 61.300 0.252 0.000 1.185 168 I CB 1.661 39.753 38.000 0.153 0.000 1.341 168 I HN 0.525 nan 8.210 nan 0.000 0.455 169 M N 5.697 125.481 119.600 0.306 0.000 3.003 169 M HA 0.330 4.824 4.480 0.022 0.000 0.221 169 M C 0.607 176.875 176.300 -0.053 0.000 1.126 169 M CA -0.267 55.232 55.300 0.332 0.000 0.778 169 M CB 0.709 33.533 32.600 0.373 0.000 1.380 169 M HN 0.755 nan 8.290 nan 0.000 0.508 170 G N 1.253 109.977 108.800 -0.127 0.000 3.008 170 G HA2 0.184 4.157 3.960 0.022 0.000 0.272 170 G HA3 0.184 4.157 3.960 0.022 0.000 0.272 170 G C -1.229 173.448 174.900 -0.371 0.000 0.764 170 G CA 0.312 45.099 45.100 -0.522 0.000 2.029 170 G HN 0.514 nan 8.290 nan 0.000 0.587 171 Y N 1.130 120.991 120.300 -0.731 0.000 2.519 171 Y HA 0.372 4.935 4.550 0.022 0.000 0.336 171 Y C 0.054 175.576 175.900 -0.630 0.000 1.089 171 Y CA -1.362 56.252 58.100 -0.810 0.000 1.025 171 Y CB 2.089 39.526 38.460 -1.705 0.000 1.318 171 Y HN 0.358 nan 8.280 nan 0.000 0.452 172 V N 0.157 119.447 119.914 -1.040 0.000 3.176 172 V HA 0.450 4.583 4.120 0.022 0.000 0.332 172 V C -0.941 174.515 176.094 -1.062 0.000 1.414 172 V CA 0.047 61.747 62.300 -1.000 0.000 1.133 172 V CB -0.535 30.630 31.823 -1.098 0.000 1.088 172 V HN 0.775 nan 8.190 nan 0.000 0.473 173 H N 1.466 120.012 119.070 -0.873 0.000 2.661 173 H HA 0.549 5.118 4.556 0.022 0.000 0.290 173 H C 0.038 175.333 175.328 -0.055 0.000 1.082 173 H CA -0.654 55.127 56.048 -0.445 0.000 1.234 173 H CB 0.911 30.391 29.762 -0.470 0.000 1.387 173 H HN 0.212 nan 8.280 nan 0.000 0.476 174 K N 1.635 122.078 120.400 0.073 0.000 3.177 174 K HA -0.248 4.085 4.320 0.022 0.000 0.266 174 K C 0.522 177.213 176.600 0.152 0.000 0.937 174 K CA 0.747 57.088 56.287 0.090 0.000 0.702 174 K CB -1.226 31.289 32.500 0.024 0.000 1.365 174 K HN 0.737 nan 8.250 nan 0.000 0.466 175 T N -0.693 113.993 114.554 0.218 0.000 2.737 175 T HA -0.224 4.140 4.350 0.022 0.000 0.269 175 T C 1.554 176.532 174.700 0.464 0.000 1.040 175 T CA 2.014 64.332 62.100 0.364 0.000 1.142 175 T CB -0.378 68.536 68.868 0.077 0.000 0.861 175 T HN 0.776 nan 8.240 nan 0.000 0.456 176 H N 1.150 120.436 119.070 0.361 0.000 2.457 176 H HA 0.071 4.639 4.556 0.022 0.000 0.297 176 H C 1.927 177.122 175.328 -0.221 0.000 1.092 176 H CA 1.003 57.103 56.048 0.087 0.000 1.309 176 H CB -0.164 29.686 29.762 0.146 0.000 1.382 176 H HN 0.045 nan 8.280 nan 0.000 0.535 177 K N 0.401 120.490 120.400 -0.518 0.000 2.442 177 K HA -0.048 4.286 4.320 0.022 0.000 0.198 177 K C 0.693 177.034 176.600 -0.432 0.000 1.042 177 K CA 0.595 56.601 56.287 -0.469 0.000 0.958 177 K CB -0.204 31.970 32.500 -0.545 0.000 0.766 177 K HN 0.463 nan 8.250 nan 0.000 0.474 178 F N -0.630 119.261 119.950 -0.099 0.000 2.695 178 F HA 0.058 4.598 4.527 0.023 0.000 0.303 178 F C 1.538 177.284 175.800 -0.090 0.000 1.091 178 F CA -0.237 57.755 58.000 -0.013 0.000 1.300 178 F CB 0.073 39.188 39.000 0.192 0.000 1.071 178 F HN -0.167 nan 8.300 nan 0.000 0.578 179 L N 0.221 121.393 121.223 -0.086 0.000 2.141 179 L HA -0.168 4.185 4.340 0.022 0.000 0.209 179 L C 1.804 178.688 176.870 0.023 0.000 1.094 179 L CA 1.486 56.252 54.840 -0.124 0.000 0.763 179 L CB -1.045 40.843 42.059 -0.285 0.000 0.908 179 L HN 0.047 nan 8.230 nan 0.000 0.437 180 D N -0.436 119.973 120.400 0.014 0.000 2.123 180 D HA -0.221 4.432 4.640 0.022 0.000 0.196 180 D C 2.220 178.492 176.300 -0.048 0.000 0.992 180 D CA 1.073 55.120 54.000 0.078 0.000 0.833 180 D CB 0.212 41.050 40.800 0.063 0.000 0.954 180 D HN 0.091 nan 8.370 nan 0.000 0.455 181 K N 0.058 120.368 120.400 -0.151 0.000 2.031 181 K HA -0.078 4.255 4.320 0.022 0.000 0.205 181 K C 2.052 178.265 176.600 -0.646 0.000 1.049 181 K CA 1.551 57.590 56.287 -0.412 0.000 0.939 181 K CB -0.819 31.473 32.500 -0.346 0.000 0.717 181 K HN 0.134 nan 8.250 nan 0.000 0.438 182 T N -1.188 113.162 114.554 -0.339 0.000 2.833 182 T HA -0.140 4.223 4.350 0.022 0.000 0.269 182 T C 1.718 176.187 174.700 -0.386 0.000 1.054 182 T CA 1.252 63.191 62.100 -0.269 0.000 1.135 182 T CB -0.416 68.359 68.868 -0.155 0.000 0.869 182 T HN 0.135 nan 8.240 nan 0.000 0.466 183 F N 1.473 121.234 119.950 -0.314 0.000 2.293 183 F HA 0.193 4.733 4.527 0.022 0.000 0.300 183 F C 2.615 178.266 175.800 -0.248 0.000 1.086 183 F CA 0.895 58.644 58.000 -0.420 0.000 1.375 183 F CB -0.328 38.420 39.000 -0.421 0.000 1.045 183 F HN 0.306 nan 8.300 nan 0.000 0.516 184 E N -0.256 119.883 120.200 -0.101 0.000 2.051 184 E HA -0.197 4.167 4.350 0.022 0.000 0.192 184 E C 2.290 178.892 176.600 0.004 0.000 0.991 184 E CA 1.318 57.666 56.400 -0.086 0.000 0.799 184 E CB -0.428 29.130 29.700 -0.238 0.000 0.748 184 E HN 0.408 nan 8.360 nan 0.000 0.449 185 F N 0.813 120.749 119.950 -0.024 0.000 2.126 185 F HA -0.162 4.378 4.527 0.022 0.000 0.299 185 F C 1.359 177.154 175.800 -0.007 0.000 1.096 185 F CA -0.450 57.526 58.000 -0.040 0.000 1.255 185 F CB -0.124 38.836 39.000 -0.067 0.000 0.997 185 F HN 0.074 nan 8.300 nan 0.000 0.479 186 L N 1.578 122.886 121.223 0.141 0.000 2.506 186 L HA -0.013 4.340 4.340 0.022 0.000 0.281 186 L C 0.452 177.445 176.870 0.206 0.000 1.228 186 L CA 0.197 55.093 54.840 0.095 0.000 0.850 186 L CB 0.258 42.238 42.059 -0.131 0.000 1.110 186 L HN -0.023 nan 8.230 nan 0.000 0.496 187 K N 2.211 122.736 120.400 0.208 0.000 2.386 187 K HA 0.081 4.414 4.320 0.022 0.000 0.249 187 K C 0.813 177.603 176.600 0.316 0.000 1.055 187 K CA -0.477 55.943 56.287 0.221 0.000 0.930 187 K CB 0.193 32.792 32.500 0.164 0.000 1.230 187 K HN 0.548 nan 8.250 nan 0.000 0.507 188 D N 0.340 120.871 120.400 0.218 0.000 2.190 188 D HA -0.131 4.522 4.640 0.022 0.000 0.200 188 D C 0.292 176.745 176.300 0.255 0.000 0.992 188 D CA 1.441 55.545 54.000 0.173 0.000 0.854 188 D CB 0.124 40.974 40.800 0.084 0.000 0.936 188 D HN 0.229 nan 8.370 nan 0.000 0.462 189 R N -1.130 119.521 120.500 0.251 0.000 2.604 189 R HA 0.552 4.905 4.340 0.022 0.000 0.281 189 R C -0.675 175.760 176.300 0.225 0.000 1.020 189 R CA -0.429 55.819 56.100 0.246 0.000 0.899 189 R CB 2.041 32.436 30.300 0.158 0.000 1.205 189 R HN 0.102 nan 8.270 nan 0.000 0.450 190 G N 1.002 109.942 108.800 0.235 0.000 2.349 190 G HA2 0.367 4.340 3.960 0.022 0.000 0.294 190 G HA3 0.367 4.340 3.960 0.022 0.000 0.294 190 G C -1.971 173.032 174.900 0.172 0.000 1.380 190 G CA -0.151 45.054 45.100 0.174 0.000 0.811 190 G HN 0.638 nan 8.290 nan 0.000 0.519 191 V N -0.615 119.361 119.914 0.105 0.000 2.680 191 V HA 0.879 5.012 4.120 0.022 0.000 0.309 191 V C -0.676 175.413 176.094 -0.008 0.000 1.052 191 V CA -1.042 61.282 62.300 0.040 0.000 0.908 191 V CB 1.374 33.161 31.823 -0.060 0.000 1.001 191 V HN 0.742 nan 8.190 nan 0.000 0.431 192 I N 5.600 126.171 120.570 0.001 0.000 2.441 192 I HA 0.505 4.688 4.170 0.022 0.000 0.295 192 I C -0.570 175.490 176.117 -0.096 0.000 0.994 192 I CA -0.660 60.642 61.300 0.004 0.000 1.144 192 I CB 1.683 39.713 38.000 0.051 0.000 1.314 192 I HN 0.646 nan 8.210 nan 0.000 0.445 193 H N 6.143 125.320 119.070 0.179 0.000 2.724 193 H HA 0.167 4.737 4.556 0.022 0.000 0.278 193 H C -1.299 174.223 175.328 0.323 0.000 1.159 193 H CA -0.365 55.800 56.048 0.194 0.000 1.254 193 H CB 0.755 30.592 29.762 0.126 0.000 1.412 193 H HN 0.450 nan 8.280 nan 0.000 0.488 194 Y N 4.526 124.966 120.300 0.232 0.000 2.335 194 Y HA 0.205 4.769 4.550 0.024 0.000 0.339 194 Y C -0.312 175.720 175.900 0.219 0.000 0.987 194 Y CA -0.646 57.592 58.100 0.229 0.000 1.140 194 Y CB 0.416 38.965 38.460 0.148 0.000 1.173 194 Y HN 0.531 nan 8.280 nan 0.000 0.486 195 H N 5.244 124.057 119.070 -0.430 0.000 2.472 195 H HA 0.413 4.981 4.556 0.021 0.000 0.335 195 H C -0.798 174.050 175.328 -0.800 0.000 1.136 195 H CA -0.804 54.990 56.048 -0.424 0.000 1.264 195 H CB 2.066 31.728 29.762 -0.167 0.000 1.486 195 H HN 0.710 nan 8.280 nan 0.000 0.517 196 E N 1.236 121.142 120.200 -0.490 0.000 2.390 196 E HA 0.160 4.523 4.350 0.022 0.000 0.280 196 E C -1.307 175.038 176.600 -0.426 0.000 0.992 196 E CA -0.780 55.336 56.400 -0.473 0.000 0.790 196 E CB 2.082 31.579 29.700 -0.340 0.000 1.248 196 E HN 0.679 nan 8.360 nan 0.000 0.447 197 T N -0.295 113.965 114.554 -0.490 0.000 2.795 197 T HA 0.653 5.016 4.350 0.022 0.000 0.282 197 T C -0.555 174.006 174.700 -0.233 0.000 0.980 197 T CA -0.702 61.123 62.100 -0.458 0.000 1.012 197 T CB 1.414 69.750 68.868 -0.886 0.000 0.936 197 T HN 0.253 nan 8.240 nan 0.000 0.457 198 V N 1.689 121.539 119.914 -0.106 0.000 2.969 198 V HA 0.739 4.872 4.120 0.022 0.000 0.304 198 V C -0.263 175.843 176.094 0.020 0.000 1.192 198 V CA -0.833 61.441 62.300 -0.043 0.000 0.962 198 V CB 1.691 33.489 31.823 -0.041 0.000 1.045 198 V HN 1.457 nan 8.190 nan 0.000 0.428 199 A N 3.415 126.245 122.820 0.016 0.000 2.531 199 A HA 0.252 4.585 4.320 0.022 0.000 0.236 199 A C 1.114 178.748 177.584 0.082 0.000 1.062 199 A CA 0.889 52.952 52.037 0.044 0.000 0.760 199 A CB 0.095 19.111 19.000 0.027 0.000 0.995 199 A HN 1.224 nan 8.150 nan 0.000 0.501 200 E N 1.559 121.848 120.200 0.148 0.000 2.118 200 E HA -0.224 4.140 4.350 0.022 0.000 0.195 200 E C 1.266 177.926 176.600 0.101 0.000 0.992 200 E CA 1.728 58.253 56.400 0.208 0.000 0.804 200 E CB -0.009 29.871 29.700 0.299 0.000 0.741 200 E HN 0.632 nan 8.360 nan 0.000 0.458 201 K N 0.596 121.046 120.400 0.084 0.000 2.152 201 K HA -0.125 4.208 4.320 0.022 0.000 0.206 201 K C 1.883 178.523 176.600 0.065 0.000 1.048 201 K CA 1.250 57.581 56.287 0.073 0.000 0.933 201 K CB -0.104 32.429 32.500 0.056 0.000 0.721 201 K HN 0.488 nan 8.250 nan 0.000 0.447 202 I N -1.318 119.275 120.570 0.039 0.000 3.936 202 I HA 0.113 4.296 4.170 0.022 0.000 0.330 202 I C 1.471 177.582 176.117 -0.009 0.000 1.509 202 I CA 0.045 61.364 61.300 0.032 0.000 1.126 202 I CB -0.827 37.185 38.000 0.020 0.000 1.115 202 I HN -0.025 nan 8.210 nan 0.000 0.424 203 M N -0.117 119.431 119.600 -0.086 0.000 2.279 203 M HA -0.094 4.399 4.480 0.022 0.000 0.264 203 M C 0.783 176.884 176.300 -0.332 0.000 1.062 203 M CA 1.916 57.070 55.300 -0.243 0.000 1.099 203 M CB -1.016 31.349 32.600 -0.392 0.000 1.394 203 M HN 0.189 nan 8.290 nan 0.000 0.426 204 Y N 0.293 120.613 120.300 0.034 0.000 2.468 204 Y HA 0.249 4.811 4.550 0.021 0.000 0.268 204 Y C 2.205 178.137 175.900 0.053 0.000 1.177 204 Y CA 0.092 58.223 58.100 0.052 0.000 1.265 204 Y CB 0.210 38.700 38.460 0.049 0.000 1.103 204 Y HN 0.439 nan 8.280 nan 0.000 0.522 205 E N 0.062 120.332 120.200 0.118 0.000 2.476 205 E HA 0.001 4.364 4.350 0.022 0.000 0.193 205 E C 2.225 178.844 176.600 0.032 0.000 0.966 205 E CA -0.093 56.355 56.400 0.079 0.000 1.114 205 E CB 0.126 29.870 29.700 0.073 0.000 1.151 205 E HN 0.094 nan 8.360 nan 0.000 0.487 206 R N 0.720 121.232 120.500 0.021 0.000 2.083 206 R HA -0.079 4.274 4.340 0.022 0.000 0.237 206 R C -0.846 175.473 176.300 0.032 0.000 1.137 206 R CA 1.952 58.057 56.100 0.008 0.000 0.951 206 R CB -1.100 29.197 30.300 -0.005 0.000 0.851 206 R HN 0.190 nan 8.270 nan 0.000 0.434 207 P HA -0.154 nan 4.420 nan 0.000 0.218 207 P C 1.210 178.545 177.300 0.060 0.000 1.148 207 P CA 1.096 64.303 63.100 0.178 0.000 0.822 207 P CB -0.059 31.764 31.700 0.206 0.000 0.784 208 I N 0.225 120.776 120.570 -0.032 0.000 2.277 208 I HA -0.157 4.026 4.170 0.022 0.000 0.243 208 I C 2.281 178.363 176.117 -0.058 0.000 1.094 208 I CA 1.485 62.690 61.300 -0.159 0.000 1.393 208 I CB -1.722 36.088 38.000 -0.317 0.000 1.078 208 I HN 0.180 nan 8.210 nan 0.000 0.417 209 E N 1.042 121.233 120.200 -0.014 0.000 2.153 209 E HA -0.217 4.146 4.350 0.022 0.000 0.194 209 E C 2.201 178.841 176.600 0.067 0.000 0.988 209 E CA 0.925 57.339 56.400 0.023 0.000 0.811 209 E CB -0.429 29.275 29.700 0.007 0.000 0.746 209 E HN 0.466 nan 8.360 nan 0.000 0.466 210 R N 0.749 121.283 120.500 0.057 0.000 2.073 210 R HA -0.036 4.318 4.340 0.022 0.000 0.234 210 R C 2.644 179.104 176.300 0.267 0.000 1.134 210 R CA 1.328 57.516 56.100 0.147 0.000 0.952 210 R CB -0.448 29.914 30.300 0.103 0.000 0.850 210 R HN 0.191 nan 8.270 nan 0.000 0.433 211 L N 0.863 122.146 121.223 0.099 0.000 2.079 211 L HA -0.228 4.125 4.340 0.022 0.000 0.210 211 L C 2.334 179.378 176.870 0.290 0.000 1.081 211 L CA 1.559 56.506 54.840 0.178 0.000 0.752 211 L CB -0.314 41.845 42.059 0.167 0.000 0.896 211 L HN 0.180 nan 8.230 nan 0.000 0.433 212 K N -0.852 119.674 120.400 0.210 0.000 2.103 212 K HA -0.163 4.170 4.320 0.022 0.000 0.204 212 K C 2.022 178.689 176.600 0.110 0.000 1.052 212 K CA 1.209 57.599 56.287 0.171 0.000 0.945 212 K CB -0.178 32.391 32.500 0.115 0.000 0.722 212 K HN 0.105 nan 8.250 nan 0.000 0.443 213 F N 0.534 120.467 119.950 -0.027 0.000 2.075 213 F HA -0.273 4.267 4.527 0.022 0.000 0.297 213 F C 1.777 177.444 175.800 -0.222 0.000 1.113 213 F CA 1.577 59.483 58.000 -0.157 0.000 1.218 213 F CB -0.221 38.630 39.000 -0.250 0.000 0.984 213 F HN -0.018 nan 8.300 nan 0.000 0.472 214 Y N 0.074 120.401 120.300 0.046 0.000 2.314 214 Y HA -0.026 4.537 4.550 0.022 0.000 0.293 214 Y C 2.519 178.107 175.900 -0.520 0.000 1.129 214 Y CA 0.844 58.872 58.100 -0.119 0.000 1.201 214 Y CB -1.039 37.519 38.460 0.163 0.000 0.999 214 Y HN 0.192 nan 8.280 nan 0.000 0.541 215 A N 0.471 123.037 122.820 -0.424 0.000 1.859 215 A HA -0.324 4.009 4.320 0.022 0.000 0.217 215 A C 2.139 179.423 177.584 -0.500 0.000 1.198 215 A CA 2.172 53.699 52.037 -0.849 0.000 0.629 215 A CB -0.934 17.965 19.000 -0.167 0.000 0.830 215 A HN 0.532 nan 8.150 nan 0.000 0.446 216 E N -0.268 119.756 120.200 -0.294 0.000 2.058 216 E HA -0.276 4.087 4.350 0.022 0.000 0.194 216 E C 2.083 178.497 176.600 -0.310 0.000 0.997 216 E CA 1.653 57.904 56.400 -0.248 0.000 0.801 216 E CB -0.189 29.382 29.700 -0.215 0.000 0.746 216 E HN 0.593 nan 8.360 nan 0.000 0.450 217 K N -0.014 120.125 120.400 -0.434 0.000 2.113 217 K HA -0.163 4.171 4.320 0.022 0.000 0.208 217 K C 1.169 177.616 176.600 -0.255 0.000 1.047 217 K CA 1.706 57.755 56.287 -0.398 0.000 0.928 217 K CB 0.006 32.210 32.500 -0.494 0.000 0.716 217 K HN 0.174 nan 8.250 nan 0.000 0.446 218 N N -0.974 117.550 118.700 -0.293 0.000 2.203 218 N HA 0.058 4.811 4.740 0.022 0.000 0.207 218 N C 0.256 175.727 175.510 -0.065 0.000 1.130 218 N CA 0.817 53.764 53.050 -0.172 0.000 0.861 218 N CB 1.494 39.857 38.487 -0.206 0.000 1.005 218 N HN 0.412 nan 8.380 nan 0.000 0.507 219 G N 0.660 109.375 108.800 -0.143 0.000 2.132 219 G HA2 -0.270 3.704 3.960 0.022 0.000 0.234 219 G HA3 -0.270 3.704 3.960 0.022 0.000 0.234 219 G C -0.515 174.244 174.900 -0.235 0.000 0.989 219 G CA -0.005 44.998 45.100 -0.163 0.000 0.676 219 G HN 0.310 nan 8.290 nan 0.000 0.522 220 Y N 0.191 120.343 120.300 -0.245 0.000 2.528 220 Y HA 0.668 5.232 4.550 0.023 0.000 0.335 220 Y C 0.619 176.508 175.900 -0.019 0.000 1.093 220 Y CA -0.569 57.466 58.100 -0.108 0.000 1.134 220 Y CB 1.627 39.997 38.460 -0.150 0.000 1.253 220 Y HN 0.321 nan 8.280 nan 0.000 0.478 221 K N 1.178 121.769 120.400 0.320 0.000 2.385 221 K HA 0.606 4.939 4.320 0.022 0.000 0.248 221 K C -1.629 175.236 176.600 0.441 0.000 0.955 221 K CA -0.853 55.611 56.287 0.294 0.000 0.816 221 K CB 2.116 34.702 32.500 0.143 0.000 1.250 221 K HN 0.625 nan 8.250 nan 0.000 0.434 222 L N 3.951 125.366 121.223 0.320 0.000 2.367 222 L HA 0.167 4.521 4.340 0.022 0.000 0.275 222 L C 0.514 177.390 176.870 0.011 0.000 1.129 222 L CA -0.104 54.764 54.840 0.046 0.000 0.839 222 L CB 0.515 42.616 42.059 0.071 0.000 1.133 222 L HN 0.788 nan 8.230 nan 0.000 0.453 223 I N 2.239 122.757 120.570 -0.087 0.000 2.681 223 I HA 0.131 4.314 4.170 0.022 0.000 0.247 223 I C 0.107 176.213 176.117 -0.019 0.000 1.091 223 I CA 0.412 61.700 61.300 -0.020 0.000 1.442 223 I CB 0.285 38.277 38.000 -0.014 0.000 1.219 223 I HN 0.592 nan 8.210 nan 0.000 0.451 224 D N -1.528 118.842 120.400 -0.051 0.000 2.615 224 D HA 0.417 5.070 4.640 0.022 0.000 0.267 224 D C -1.612 174.698 176.300 0.016 0.000 1.236 224 D CA -0.359 53.614 54.000 -0.045 0.000 0.839 224 D CB 1.863 42.608 40.800 -0.092 0.000 1.380 224 D HN 0.090 nan 8.370 nan 0.000 0.433 225 Y N -1.613 118.634 120.300 -0.087 0.000 2.656 225 Y HA 0.724 5.286 4.550 0.021 0.000 0.334 225 Y C -1.538 174.346 175.900 -0.026 0.000 1.179 225 Y CA -0.944 57.113 58.100 -0.071 0.000 1.050 225 Y CB 1.154 39.578 38.460 -0.060 0.000 1.308 225 Y HN 0.203 nan 8.280 nan 0.000 0.456 226 E N 1.314 121.607 120.200 0.156 0.000 2.314 226 E HA 0.635 4.998 4.350 0.022 0.000 0.272 226 E C -1.751 174.969 176.600 0.199 0.000 0.884 226 E CA -1.302 55.158 56.400 0.100 0.000 0.753 226 E CB 3.354 33.069 29.700 0.025 0.000 1.213 226 E HN 0.491 nan 8.360 nan 0.000 0.432 227 V N 2.693 122.737 119.914 0.217 0.000 2.417 227 V HA 0.471 4.604 4.120 0.022 0.000 0.291 227 V C -0.225 175.946 176.094 0.129 0.000 1.024 227 V CA -0.682 61.741 62.300 0.205 0.000 0.861 227 V CB 1.160 33.181 31.823 0.329 0.000 0.985 227 V HN 0.562 nan 8.190 nan 0.000 0.436 228 R N 3.260 123.781 120.500 0.035 0.000 2.670 228 R HA 0.566 4.919 4.340 0.022 0.000 0.289 228 R C -0.750 175.496 176.300 -0.089 0.000 0.965 228 R CA -0.937 55.149 56.100 -0.023 0.000 0.899 228 R CB 2.480 32.759 30.300 -0.035 0.000 1.173 228 R HN 0.588 nan 8.270 nan 0.000 0.456 229 K N 1.937 122.252 120.400 -0.142 0.000 2.185 229 K HA 0.250 4.583 4.320 0.022 0.000 0.271 229 K C 0.564 177.115 176.600 -0.082 0.000 1.013 229 K CA -0.075 56.106 56.287 -0.178 0.000 0.943 229 K CB 1.085 33.312 32.500 -0.456 0.000 0.998 229 K HN 0.494 nan 8.250 nan 0.000 0.468 230 I N 1.002 121.561 120.570 -0.018 0.000 3.673 230 I HA -0.012 4.171 4.170 0.022 0.000 0.281 230 I C -0.013 176.131 176.117 0.045 0.000 1.182 230 I CA 0.212 61.461 61.300 -0.084 0.000 1.391 230 I CB 0.561 38.343 38.000 -0.363 0.000 1.383 230 I HN 0.632 nan 8.210 nan 0.000 0.456 231 K N 0.859 121.380 120.400 0.202 0.000 2.639 231 K HA 0.318 4.651 4.320 0.022 0.000 0.279 231 K C -1.059 175.678 176.600 0.228 0.000 0.976 231 K CA -0.934 55.500 56.287 0.244 0.000 0.861 231 K CB 1.570 34.118 32.500 0.080 0.000 1.436 231 K HN -0.293 nan 8.250 nan 0.000 0.400 232 K N 1.831 122.144 120.400 -0.145 0.000 2.419 232 K HA -0.015 4.318 4.320 0.022 0.000 0.282 232 K C -0.176 176.305 176.600 -0.197 0.000 1.056 232 K CA 0.162 56.095 56.287 -0.590 0.000 1.035 232 K CB -0.029 32.036 32.500 -0.726 0.000 0.921 232 K HN 0.665 nan 8.250 nan 0.000 0.472 233 Y N 3.441 123.593 120.300 -0.247 0.000 2.476 233 Y HA 0.311 4.876 4.550 0.024 0.000 0.283 233 Y C -0.031 175.775 175.900 -0.156 0.000 1.109 233 Y CA 0.849 58.868 58.100 -0.135 0.000 1.246 233 Y CB 0.676 39.082 38.460 -0.089 0.000 1.068 233 Y HN 0.609 nan 8.280 nan 0.000 0.552 234 A N -0.756 121.978 122.820 -0.144 0.000 2.567 234 A HA 0.463 4.797 4.320 0.022 0.000 0.291 234 A C -2.878 174.603 177.584 -0.172 0.000 1.048 234 A CA -1.332 50.605 52.037 -0.167 0.000 0.661 234 A CB -0.003 18.947 19.000 -0.084 0.000 1.288 234 A HN -0.107 nan 8.150 nan 0.000 0.424 235 P HA 0.270 nan 4.420 nan 0.000 0.255 235 P C 1.073 178.306 177.300 -0.111 0.000 1.173 235 P CA 2.565 65.590 63.100 -0.126 0.000 0.780 235 P CB 0.125 31.776 31.700 -0.082 0.000 0.758 236 G N 1.781 110.492 108.800 -0.149 0.000 2.176 236 G HA2 -0.207 3.766 3.960 0.022 0.000 0.253 236 G HA3 -0.207 3.766 3.960 0.022 0.000 0.253 236 G C -0.000 174.844 174.900 -0.094 0.000 0.979 236 G CA -0.071 44.974 45.100 -0.091 0.000 0.641 236 G HN 0.525 nan 8.290 nan 0.000 0.530 237 V N -0.080 119.732 119.914 -0.170 0.000 2.487 237 V HA 0.706 4.840 4.120 0.022 0.000 0.298 237 V C -0.310 175.687 176.094 -0.162 0.000 1.028 237 V CA -0.904 61.348 62.300 -0.080 0.000 0.860 237 V CB 1.373 33.206 31.823 0.017 0.000 0.991 237 V HN 0.286 nan 8.190 nan 0.000 0.427 238 W N 2.280 123.581 121.300 0.003 0.000 2.520 238 W HA 0.506 5.177 4.660 0.019 0.000 0.323 238 W C 0.343 176.859 176.519 -0.004 0.000 1.062 238 W CA -0.483 56.868 57.345 0.011 0.000 1.215 238 W CB 0.876 30.310 29.460 -0.043 0.000 1.340 238 W HN 0.636 nan 8.180 nan 0.000 0.516 239 H N 3.285 122.468 119.070 0.187 0.000 2.800 239 H HA 0.399 4.969 4.556 0.022 0.000 0.291 239 H C -0.222 175.125 175.328 0.030 0.000 1.076 239 H CA -0.543 55.517 56.048 0.019 0.000 1.452 239 H CB 0.565 30.352 29.762 0.041 0.000 1.461 239 H HN 0.327 nan 8.280 nan 0.000 0.488 240 V N 2.898 122.951 119.914 0.232 0.000 2.960 240 V HA 0.607 4.740 4.120 0.022 0.000 0.315 240 V C -0.744 175.307 176.094 -0.072 0.000 1.087 240 V CA -0.962 61.360 62.300 0.037 0.000 0.982 240 V CB 1.627 33.416 31.823 -0.058 0.000 1.039 240 V HN 0.499 nan 8.190 nan 0.000 0.437 241 V N 3.178 122.984 119.914 -0.179 0.000 2.531 241 V HA 0.750 4.883 4.120 0.022 0.000 0.301 241 V C -0.628 175.433 176.094 -0.055 0.000 1.034 241 V CA -0.245 61.880 62.300 -0.291 0.000 0.865 241 V CB 1.840 33.353 31.823 -0.516 0.000 0.995 241 V HN 1.482 nan 8.190 nan 0.000 0.424 242 V N 5.782 125.733 119.914 0.061 0.000 2.398 242 V HA 0.656 4.789 4.120 0.022 0.000 0.286 242 V C -0.667 175.515 176.094 0.148 0.000 1.026 242 V CA -0.270 62.121 62.300 0.151 0.000 0.868 242 V CB 1.759 33.708 31.823 0.209 0.000 0.982 242 V HN 0.966 nan 8.190 nan 0.000 0.443 243 D N 6.296 126.762 120.400 0.110 0.000 2.347 243 D HA 0.684 5.337 4.640 0.022 0.000 0.235 243 D C -0.005 176.298 176.300 0.004 0.000 1.149 243 D CA 0.526 54.527 54.000 0.000 0.000 0.850 243 D CB 1.508 42.335 40.800 0.045 0.000 1.061 243 D HN 0.967 nan 8.370 nan 0.000 0.487 244 A N 2.877 125.664 122.820 -0.055 0.000 2.356 244 A HA 0.551 4.884 4.320 0.022 0.000 0.310 244 A C -0.283 177.137 177.584 -0.274 0.000 1.075 244 A CA -0.869 51.086 52.037 -0.137 0.000 0.746 244 A CB 1.239 20.166 19.000 -0.122 0.000 1.221 244 A HN 0.350 nan 8.150 nan 0.000 0.443 245 K N 1.945 122.134 120.400 -0.353 0.000 2.159 245 K HA 0.699 5.033 4.320 0.022 0.000 0.266 245 K C -1.706 174.648 176.600 -0.409 0.000 0.975 245 K CA -0.241 55.907 56.287 -0.231 0.000 0.865 245 K CB 0.650 33.100 32.500 -0.083 0.000 1.087 245 K HN 0.529 nan 8.250 nan 0.000 0.446 246 F N 1.592 121.633 119.950 0.152 0.000 2.577 246 F HA 0.364 4.904 4.527 0.022 0.000 0.318 246 F C -0.374 175.599 175.800 0.288 0.000 1.065 246 F CA -0.674 57.479 58.000 0.254 0.000 0.929 246 F CB 2.100 41.317 39.000 0.362 0.000 1.237 246 F HN 0.530 nan 8.300 nan 0.000 0.468 247 E N 0.745 121.240 120.200 0.491 0.000 2.331 247 E HA 0.499 4.863 4.350 0.022 0.000 0.275 247 E C -1.227 175.482 176.600 0.182 0.000 0.895 247 E CA -1.384 55.218 56.400 0.338 0.000 0.753 247 E CB 2.355 32.159 29.700 0.173 0.000 1.216 247 E HN 0.702 nan 8.360 nan 0.000 0.434 248 R N 3.129 123.532 120.500 -0.162 0.000 2.707 248 R HA 0.452 4.805 4.340 0.022 0.000 0.270 248 R C 0.509 176.672 176.300 -0.229 0.000 1.083 248 R CA -0.491 55.268 56.100 -0.568 0.000 1.182 248 R CB 0.612 30.334 30.300 -0.962 0.000 1.084 248 R HN 0.731 nan 8.270 nan 0.000 0.528 249 I N 0.000 120.440 120.570 -0.217 0.000 2.984 249 I HA 0.000 4.183 4.170 0.022 0.000 0.288 249 I CA 0.000 61.233 61.300 -0.111 0.000 1.566 249 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494