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 3bq8_1_A DATA FIRST_RESID 45 DATA SEQUENCE DKTTFRLLRG ESNLFYTLAK WENNKLHVEL PENIDKQSPT XTLIYDENGQ DATA SEQUENCE LLWAQRDVPW LXKXIQPDWL KSNGFHEIEA DVNDTSLLLS XXHSIQQQLQ DATA SEQUENCE EVREDDDDAE XTHSVAVNVY PATSRXPKLT IVVVDTIPVE LKSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.250 176.300 -0.083 0.000 2.045 45 D CA 0.000 54.023 54.000 0.039 0.000 0.868 45 D CB 0.000 40.813 40.800 0.021 0.000 0.688 46 K N -0.113 120.257 120.400 -0.050 0.000 2.155 46 K HA 0.023 4.067 4.320 -0.460 0.000 0.203 46 K C 1.853 178.443 176.600 -0.016 0.000 1.052 46 K CA 1.731 57.995 56.287 -0.039 0.000 0.948 46 K CB -0.036 32.453 32.500 -0.019 0.000 0.728 46 K HN 0.422 nan 8.250 nan 0.000 0.448 47 T N -1.842 112.710 114.554 -0.003 0.000 3.014 47 T HA -0.035 4.039 4.350 -0.460 0.000 0.263 47 T C 1.979 176.695 174.700 0.027 0.000 1.078 47 T CA 1.234 63.338 62.100 0.006 0.000 1.135 47 T CB -0.244 68.633 68.868 0.016 0.000 0.895 47 T HN -0.054 nan 8.240 nan 0.000 0.480 48 T N 1.637 116.222 114.554 0.053 0.000 2.708 48 T HA 0.025 4.099 4.350 -0.460 0.000 0.266 48 T C 1.301 176.076 174.700 0.125 0.000 1.037 48 T CA 1.216 63.395 62.100 0.132 0.000 1.146 48 T CB -0.618 68.400 68.868 0.250 0.000 0.865 48 T HN 0.342 nan 8.240 nan 0.000 0.435 49 F N 2.759 122.504 119.950 -0.341 0.000 2.095 49 F HA -0.107 4.142 4.527 -0.463 0.000 0.298 49 F C 2.473 178.153 175.800 -0.201 0.000 1.104 49 F CA 1.353 59.033 58.000 -0.532 0.000 1.232 49 F CB -0.552 37.940 39.000 -0.848 0.000 0.987 49 F HN 0.023 nan 8.300 nan 0.000 0.475 50 R N 0.554 120.944 120.500 -0.183 0.000 2.075 50 R HA -0.139 3.925 4.340 -0.460 0.000 0.232 50 R C 2.199 178.433 176.300 -0.111 0.000 1.126 50 R CA 1.882 57.846 56.100 -0.226 0.000 0.963 50 R CB -0.787 29.433 30.300 -0.134 0.000 0.858 50 R HN 0.412 nan 8.270 nan 0.000 0.435 51 L N -0.209 121.000 121.223 -0.024 0.000 2.217 51 L HA 0.079 4.143 4.340 -0.460 0.000 0.211 51 L C 1.760 178.663 176.870 0.055 0.000 1.107 51 L CA 1.443 56.298 54.840 0.025 0.000 0.783 51 L CB -0.324 41.766 42.059 0.052 0.000 0.919 51 L HN 0.202 nan 8.230 nan 0.000 0.442 52 L N -0.633 120.639 121.223 0.081 0.000 2.095 52 L HA -0.010 4.054 4.340 -0.460 0.000 0.204 52 L C 2.856 179.771 176.870 0.076 0.000 1.080 52 L CA 0.968 55.886 54.840 0.130 0.000 0.759 52 L CB -0.399 41.819 42.059 0.264 0.000 0.914 52 L HN 0.255 nan 8.230 nan 0.000 0.439 53 R N -0.105 120.374 120.500 -0.035 0.000 2.115 53 R HA -0.085 3.979 4.340 -0.460 0.000 0.230 53 R C 2.287 178.581 176.300 -0.010 0.000 1.111 53 R CA 1.115 57.161 56.100 -0.090 0.000 0.976 53 R CB -0.465 29.624 30.300 -0.352 0.000 0.870 53 R HN 0.392 nan 8.270 nan 0.000 0.445 54 G N 0.511 109.307 108.800 -0.007 0.000 2.422 54 G HA2 -0.267 3.417 3.960 -0.460 0.000 0.218 54 G HA3 -0.267 3.417 3.960 -0.460 0.000 0.218 54 G C 1.297 176.260 174.900 0.106 0.000 1.140 54 G CA 0.388 45.512 45.100 0.040 0.000 0.775 54 G HN 0.225 nan 8.290 nan 0.000 0.545 55 E N 0.521 120.796 120.200 0.124 0.000 2.152 55 E HA -0.035 4.039 4.350 -0.460 0.000 0.192 55 E C 2.625 179.369 176.600 0.241 0.000 0.983 55 E CA 0.992 57.509 56.400 0.194 0.000 0.818 55 E CB -0.321 29.470 29.700 0.151 0.000 0.758 55 E HN 0.257 nan 8.360 nan 0.000 0.467 56 S N -0.119 115.687 115.700 0.177 0.000 2.359 56 S HA -0.179 4.015 4.470 -0.460 0.000 0.224 56 S C 1.726 176.502 174.600 0.293 0.000 1.035 56 S CA 1.586 59.919 58.200 0.222 0.000 1.018 56 S CB -0.367 62.980 63.200 0.245 0.000 0.876 56 S HN 0.300 nan 8.310 nan 0.000 0.448 57 N N 1.238 120.100 118.700 0.270 0.000 2.084 57 N HA -0.062 4.402 4.740 -0.460 0.000 0.190 57 N C 1.616 177.245 175.510 0.198 0.000 1.030 57 N CA 1.204 54.406 53.050 0.254 0.000 0.849 57 N CB -0.771 37.830 38.487 0.191 0.000 1.012 57 N HN 0.345 nan 8.380 nan 0.000 0.423 58 L N -0.027 121.310 121.223 0.189 0.000 1.971 58 L HA -0.134 3.930 4.340 -0.460 0.000 0.215 58 L C 1.740 178.640 176.870 0.051 0.000 1.072 58 L CA 1.693 56.599 54.840 0.110 0.000 0.758 58 L CB -0.864 41.272 42.059 0.129 0.000 0.889 58 L HN 0.051 nan 8.230 nan 0.000 0.433 59 F N -1.685 118.248 119.950 -0.029 0.000 2.202 59 F HA -0.236 4.017 4.527 -0.455 0.000 0.301 59 F C 2.370 178.074 175.800 -0.160 0.000 1.082 59 F CA 1.799 59.726 58.000 -0.120 0.000 1.313 59 F CB -0.962 37.962 39.000 -0.128 0.000 1.024 59 F HN 0.221 nan 8.300 nan 0.000 0.495 60 Y N 0.840 121.089 120.300 -0.085 0.000 2.133 60 Y HA -0.230 4.044 4.550 -0.461 0.000 0.287 60 Y C 2.568 178.357 175.900 -0.186 0.000 1.134 60 Y CA 2.086 60.017 58.100 -0.281 0.000 1.133 60 Y CB -1.040 37.064 38.460 -0.594 0.000 0.987 60 Y HN -0.050 nan 8.280 nan 0.000 0.502 61 T N 1.277 115.720 114.554 -0.186 0.000 2.665 61 T HA -0.198 3.875 4.350 -0.460 0.000 0.268 61 T C 1.854 176.408 174.700 -0.243 0.000 1.035 61 T CA 1.937 63.909 62.100 -0.214 0.000 1.151 61 T CB -0.545 68.280 68.868 -0.073 0.000 0.862 61 T HN 0.308 nan 8.240 nan 0.000 0.438 62 L N 0.511 121.595 121.223 -0.233 0.000 2.610 62 L HA 0.271 4.335 4.340 -0.460 0.000 0.232 62 L C 1.109 177.822 176.870 -0.261 0.000 1.149 62 L CA -0.496 54.195 54.840 -0.248 0.000 0.872 62 L CB -0.515 41.355 42.059 -0.315 0.000 0.992 62 L HN 0.135 nan 8.230 nan 0.000 0.447 63 A N 1.534 124.180 122.820 -0.290 0.000 2.327 63 A HA 0.547 4.590 4.320 -0.460 0.000 0.283 63 A C -0.048 177.431 177.584 -0.174 0.000 1.127 63 A CA -0.349 51.535 52.037 -0.255 0.000 0.810 63 A CB 0.537 19.383 19.000 -0.257 0.000 1.066 63 A HN 0.316 nan 8.150 nan 0.000 0.492 64 K N 0.551 120.903 120.400 -0.081 0.000 2.482 64 K HA 0.561 4.605 4.320 -0.460 0.000 0.257 64 K C -1.952 174.711 176.600 0.105 0.000 0.969 64 K CA -0.649 55.643 56.287 0.009 0.000 0.842 64 K CB 1.491 33.976 32.500 -0.024 0.000 1.359 64 K HN 0.522 nan 8.250 nan 0.000 0.441 65 W N 2.438 123.729 121.300 -0.015 0.000 2.318 65 W HA 0.285 4.669 4.660 -0.461 0.000 0.315 65 W C -0.948 175.588 176.519 0.029 0.000 1.033 65 W CA 0.248 57.612 57.345 0.032 0.000 1.275 65 W CB 1.460 30.929 29.460 0.015 0.000 1.250 65 W HN 0.728 nan 8.180 nan 0.000 0.421 66 E N 2.476 122.732 120.200 0.093 0.000 2.331 66 E HA 0.429 4.502 4.350 -0.460 0.000 0.275 66 E C -0.369 176.239 176.600 0.012 0.000 0.895 66 E CA -0.969 55.456 56.400 0.041 0.000 0.753 66 E CB 1.285 30.943 29.700 -0.070 0.000 1.216 66 E HN 0.289 nan 8.360 nan 0.000 0.434 67 N N 2.867 121.592 118.700 0.041 0.000 2.780 67 N HA -0.255 4.209 4.740 -0.460 0.000 0.247 67 N C -0.722 174.817 175.510 0.048 0.000 1.076 67 N CA 1.278 54.350 53.050 0.037 0.000 0.688 67 N CB -1.463 37.030 38.487 0.011 0.000 0.957 67 N HN 0.942 nan 8.380 nan 0.000 0.551 68 N N -2.383 116.398 118.700 0.136 0.000 2.716 68 N HA -0.304 4.160 4.740 -0.460 0.000 0.250 68 N C -1.033 174.349 175.510 -0.212 0.000 1.033 68 N CA 1.516 54.708 53.050 0.236 0.000 0.727 68 N CB -1.118 37.499 38.487 0.217 0.000 0.950 68 N HN 0.699 nan 8.380 nan 0.000 0.541 69 K N -0.666 119.360 120.400 -0.624 0.000 2.551 69 K HA 0.476 4.520 4.320 -0.460 0.000 0.269 69 K C -0.983 174.934 176.600 -1.139 0.000 0.949 69 K CA -0.926 54.791 56.287 -0.950 0.000 0.849 69 K CB 1.690 33.979 32.500 -0.351 0.000 1.411 69 K HN 0.073 nan 8.250 nan 0.000 0.432 70 L N 2.157 122.709 121.223 -1.118 0.000 2.305 70 L HA 0.396 4.460 4.340 -0.460 0.000 0.281 70 L C -1.270 175.312 176.870 -0.480 0.000 1.085 70 L CA 0.411 54.812 54.840 -0.731 0.000 0.813 70 L CB 0.320 42.133 42.059 -0.411 0.000 1.157 70 L HN 0.559 nan 8.230 nan 0.000 0.436 71 H N 2.471 121.393 119.070 -0.246 0.000 2.768 71 H HA 0.706 4.986 4.556 -0.460 0.000 0.371 71 H C -1.144 174.047 175.328 -0.228 0.000 1.151 71 H CA -0.670 55.295 56.048 -0.138 0.000 1.165 71 H CB 2.094 31.799 29.762 -0.095 0.000 1.722 71 H HN 0.385 nan 8.280 nan 0.000 0.543 72 V N 1.886 121.716 119.914 -0.140 0.000 2.487 72 V HA 0.205 4.049 4.120 -0.460 0.000 0.298 72 V C -0.137 175.885 176.094 -0.120 0.000 1.028 72 V CA -0.862 61.260 62.300 -0.297 0.000 0.860 72 V CB 1.769 33.165 31.823 -0.711 0.000 0.991 72 V HN 0.693 nan 8.190 nan 0.000 0.427 73 E N 4.992 125.100 120.200 -0.153 0.000 1.963 73 E HA 0.434 4.508 4.350 -0.460 0.000 0.274 73 E C -1.094 175.416 176.600 -0.149 0.000 1.061 73 E CA -0.056 56.280 56.400 -0.105 0.000 0.847 73 E CB 0.966 30.606 29.700 -0.100 0.000 1.083 73 E HN 0.504 nan 8.360 nan 0.000 0.402 74 L N 5.096 126.260 121.223 -0.099 0.000 2.346 74 L HA 0.441 4.504 4.340 -0.460 0.000 0.276 74 L C -1.847 174.995 176.870 -0.047 0.000 1.006 74 L CA -2.051 52.717 54.840 -0.121 0.000 0.817 74 L CB 1.497 43.501 42.059 -0.092 0.000 1.272 74 L HN 0.239 nan 8.230 nan 0.000 0.421 75 P HA -0.006 nan 4.420 nan 0.000 0.269 75 P C 0.022 177.328 177.300 0.010 0.000 1.205 75 P CA -0.149 62.941 63.100 -0.018 0.000 0.780 75 P CB 0.893 32.583 31.700 -0.017 0.000 0.858 76 E N 1.310 121.518 120.200 0.013 0.000 2.055 76 E HA -0.228 3.846 4.350 -0.460 0.000 0.209 76 E C 0.484 177.106 176.600 0.036 0.000 1.036 76 E CA 1.866 58.280 56.400 0.023 0.000 0.849 76 E CB -0.883 28.827 29.700 0.017 0.000 0.767 76 E HN 0.523 nan 8.360 nan 0.000 0.461 77 N N 0.587 119.309 118.700 0.036 0.000 3.324 77 N HA 0.155 4.619 4.740 -0.460 0.000 0.302 77 N C 0.672 176.220 175.510 0.063 0.000 1.360 77 N CA -0.074 53.004 53.050 0.047 0.000 1.190 77 N CB -0.044 38.466 38.487 0.039 0.000 1.462 77 N HN 0.278 nan 8.380 nan 0.000 0.532 78 I N -2.708 117.910 120.570 0.081 0.000 2.202 78 I HA -0.139 3.755 4.170 -0.460 0.000 0.242 78 I C 0.968 177.170 176.117 0.143 0.000 1.091 78 I CA 1.205 62.575 61.300 0.117 0.000 1.368 78 I CB -0.158 37.935 38.000 0.156 0.000 1.058 78 I HN -0.003 nan 8.210 nan 0.000 0.410 79 D N 1.925 122.404 120.400 0.132 0.000 2.149 79 D HA -0.183 4.181 4.640 -0.460 0.000 0.194 79 D C 2.102 178.465 176.300 0.104 0.000 1.001 79 D CA 1.524 55.596 54.000 0.120 0.000 0.849 79 D CB -0.248 40.605 40.800 0.089 0.000 0.939 79 D HN 0.481 nan 8.370 nan 0.000 0.449 80 K N 0.045 120.497 120.400 0.088 0.000 2.418 80 K HA 0.047 4.091 4.320 -0.460 0.000 0.195 80 K C 1.846 178.493 176.600 0.078 0.000 1.035 80 K CA 0.199 56.533 56.287 0.078 0.000 1.003 80 K CB 0.166 32.703 32.500 0.061 0.000 0.793 80 K HN 0.279 nan 8.250 nan 0.000 0.494 81 Q N -0.118 119.733 119.800 0.085 0.000 2.432 81 Q HA 0.033 4.097 4.340 -0.460 0.000 0.205 81 Q C 0.266 176.322 176.000 0.094 0.000 0.945 81 Q CA 0.306 56.157 55.803 0.080 0.000 0.924 81 Q CB 0.595 29.378 28.738 0.075 0.000 1.016 81 Q HN -0.059 nan 8.270 nan 0.000 0.503 82 S N 0.147 115.914 115.700 0.113 0.000 2.535 82 S HA 0.319 4.512 4.470 -0.460 0.000 0.272 82 S C -2.819 171.853 174.600 0.120 0.000 1.149 82 S CA -1.323 56.949 58.200 0.120 0.000 0.888 82 S CB 1.615 64.905 63.200 0.149 0.000 1.110 82 S HN -0.134 nan 8.310 nan 0.000 0.463 83 P HA 0.273 nan 4.420 nan 0.000 0.214 83 P C -0.356 177.018 177.300 0.124 0.000 1.849 83 P CA -0.110 63.059 63.100 0.116 0.000 1.022 83 P CB -0.467 31.299 31.700 0.110 0.000 1.912 87 L N 2.725 124.042 121.223 0.156 0.000 2.370 87 L HA 0.730 4.794 4.340 -0.460 0.000 0.266 87 L C -0.942 176.049 176.870 0.203 0.000 1.002 87 L CA -1.147 53.788 54.840 0.158 0.000 0.818 87 L CB 2.139 44.281 42.059 0.140 0.000 1.325 87 L HN 0.557 nan 8.230 nan 0.000 0.418 88 I N 1.789 122.419 120.570 0.101 0.000 2.447 88 I HA 0.393 4.287 4.170 -0.460 0.000 0.287 88 I C -1.224 174.882 176.117 -0.018 0.000 1.023 88 I CA -0.527 60.858 61.300 0.143 0.000 1.083 88 I CB 1.647 39.742 38.000 0.158 0.000 1.245 88 I HN 0.385 nan 8.210 nan 0.000 0.434 89 Y N 3.012 123.408 120.300 0.161 0.000 2.567 89 Y HA 0.422 4.694 4.550 -0.463 0.000 0.333 89 Y C 0.136 176.126 175.900 0.150 0.000 1.106 89 Y CA -1.070 57.113 58.100 0.138 0.000 1.157 89 Y CB 1.049 39.574 38.460 0.109 0.000 1.277 89 Y HN 0.582 nan 8.280 nan 0.000 0.490 90 D N -1.066 119.515 120.400 0.302 0.000 2.432 90 D HA 0.093 4.457 4.640 -0.460 0.000 0.258 90 D C 0.899 177.312 176.300 0.187 0.000 1.146 90 D CA -0.584 53.552 54.000 0.227 0.000 1.015 90 D CB 0.517 41.436 40.800 0.198 0.000 1.107 90 D HN 0.602 nan 8.370 nan 0.000 0.529 91 E N 0.389 120.671 120.200 0.136 0.000 2.267 91 E HA -0.253 3.821 4.350 -0.460 0.000 0.197 91 E C 0.224 176.874 176.600 0.083 0.000 0.998 91 E CA 0.988 57.447 56.400 0.098 0.000 0.830 91 E CB -0.576 29.166 29.700 0.070 0.000 0.751 91 E HN 0.445 nan 8.360 nan 0.000 0.491 92 N N 0.694 119.450 118.700 0.093 0.000 2.322 92 N HA 0.089 4.553 4.740 -0.460 0.000 0.194 92 N C 0.840 176.400 175.510 0.084 0.000 1.126 92 N CA 0.854 53.948 53.050 0.075 0.000 0.845 92 N CB 0.887 39.416 38.487 0.070 0.000 0.976 92 N HN 0.440 nan 8.380 nan 0.000 0.475 93 G N 0.652 109.524 108.800 0.120 0.000 2.137 93 G HA2 -0.233 3.451 3.960 -0.460 0.000 0.237 93 G HA3 -0.233 3.451 3.960 -0.460 0.000 0.237 93 G C -0.136 174.929 174.900 0.274 0.000 1.002 93 G CA -0.212 44.969 45.100 0.135 0.000 0.702 93 G HN 0.202 nan 8.290 nan 0.000 0.515 94 Q N -0.523 119.431 119.800 0.257 0.000 2.241 94 Q HA 0.539 4.603 4.340 -0.460 0.000 0.254 94 Q C 0.338 176.434 176.000 0.160 0.000 0.917 94 Q CA -0.904 55.020 55.803 0.203 0.000 0.919 94 Q CB 1.757 30.567 28.738 0.121 0.000 1.237 94 Q HN 0.446 nan 8.270 nan 0.000 0.434 95 L N 3.824 125.054 121.223 0.011 0.000 2.462 95 L HA 0.026 4.090 4.340 -0.460 0.000 0.272 95 L C 0.292 177.081 176.870 -0.135 0.000 1.166 95 L CA 0.864 55.531 54.840 -0.288 0.000 0.880 95 L CB 0.155 42.036 42.059 -0.297 0.000 1.142 95 L HN 0.725 nan 8.230 nan 0.000 0.473 96 L N 4.199 125.354 121.223 -0.115 0.000 2.609 96 L HA 0.283 4.347 4.340 -0.460 0.000 0.230 96 L C -0.469 176.439 176.870 0.062 0.000 1.064 96 L CA -0.292 54.544 54.840 -0.006 0.000 0.873 96 L CB 0.207 42.305 42.059 0.066 0.000 1.139 96 L HN 0.678 nan 8.230 nan 0.000 0.490 97 W N 0.264 121.444 121.300 -0.200 0.000 3.800 97 W HA 0.581 4.964 4.660 -0.463 0.000 0.299 97 W C -1.745 174.679 176.519 -0.158 0.000 1.231 97 W CA -0.565 56.686 57.345 -0.157 0.000 1.232 97 W CB 1.217 30.613 29.460 -0.106 0.000 1.291 97 W HN -0.217 nan 8.180 nan 0.000 0.514 98 A N 4.243 126.695 122.820 -0.614 0.000 2.356 98 A HA 0.313 4.357 4.320 -0.460 0.000 0.310 98 A C 0.365 177.296 177.584 -1.087 0.000 1.075 98 A CA -0.472 51.211 52.037 -0.590 0.000 0.746 98 A CB 2.116 20.891 19.000 -0.375 0.000 1.221 98 A HN 0.857 nan 8.150 nan 0.000 0.443 99 Q N 0.569 119.883 119.800 -0.810 0.000 2.226 99 Q HA -0.069 3.995 4.340 -0.460 0.000 0.204 99 Q C 0.728 176.500 176.000 -0.379 0.000 0.975 99 Q CA 1.703 57.153 55.803 -0.589 0.000 0.866 99 Q CB 0.075 28.781 28.738 -0.052 0.000 0.915 99 Q HN 0.682 nan 8.270 nan 0.000 0.440 100 R N -0.807 119.499 120.500 -0.323 0.000 2.728 100 R HA 0.079 4.143 4.340 -0.460 0.000 0.274 100 R C -2.131 174.046 176.300 -0.204 0.000 1.032 100 R CA -0.568 55.398 56.100 -0.222 0.000 0.866 100 R CB 0.889 31.112 30.300 -0.129 0.000 1.263 100 R HN -0.031 nan 8.270 nan 0.000 0.475 101 D N 2.455 122.759 120.400 -0.161 0.000 2.339 101 D HA 0.252 4.616 4.640 -0.460 0.000 0.241 101 D C -0.763 175.463 176.300 -0.123 0.000 1.183 101 D CA -0.018 53.897 54.000 -0.141 0.000 0.859 101 D CB 1.230 41.962 40.800 -0.112 0.000 1.067 101 D HN 0.338 nan 8.370 nan 0.000 0.484 102 V N 2.995 122.809 119.914 -0.166 0.000 2.320 102 V HA 0.321 4.165 4.120 -0.460 0.000 0.268 102 V C -1.944 173.988 176.094 -0.269 0.000 1.021 102 V CA -1.591 60.582 62.300 -0.213 0.000 0.813 102 V CB 1.176 32.809 31.823 -0.317 0.000 1.054 102 V HN 0.233 nan 8.190 nan 0.000 0.444 103 P HA -0.200 nan 4.420 nan 0.000 0.214 103 P C 1.723 178.974 177.300 -0.081 0.000 1.172 103 P CA 2.607 65.664 63.100 -0.073 0.000 0.925 103 P CB -0.076 31.631 31.700 0.013 0.000 0.793 104 W N 0.275 121.559 121.300 -0.026 0.000 2.342 104 W HA -0.085 4.302 4.660 -0.455 0.000 0.297 104 W C 0.830 177.335 176.519 -0.024 0.000 1.213 104 W CA 0.249 57.579 57.345 -0.025 0.000 1.251 104 W CB -1.497 27.948 29.460 -0.025 0.000 1.136 104 W HN -0.055 nan 8.180 nan 0.000 0.526 110 Q N 5.748 124.806 119.800 -1.236 0.000 2.255 110 Q HA 0.070 4.134 4.340 -0.460 0.000 0.280 110 Q C -1.484 174.116 176.000 -0.666 0.000 1.068 110 Q CA -1.191 53.972 55.803 -1.065 0.000 0.911 110 Q CB 0.908 28.685 28.738 -1.600 0.000 1.157 110 Q HN 0.313 nan 8.270 nan 0.000 0.380 111 P HA -0.241 nan 4.420 nan 0.000 0.217 111 P C 0.095 177.288 177.300 -0.179 0.000 1.151 111 P CA 1.417 64.368 63.100 -0.249 0.000 0.849 111 P CB 0.282 31.880 31.700 -0.171 0.000 0.787 112 D N -1.579 118.707 120.400 -0.190 0.000 2.126 112 D HA -0.215 4.149 4.640 -0.460 0.000 0.190 112 D C 1.594 177.942 176.300 0.080 0.000 1.001 112 D CA 1.050 55.015 54.000 -0.057 0.000 0.841 112 D CB -1.123 39.645 40.800 -0.052 0.000 0.949 112 D HN 0.218 nan 8.370 nan 0.000 0.446 113 W N 0.873 122.080 121.300 -0.156 0.000 2.331 113 W HA -0.070 4.308 4.660 -0.469 0.000 0.291 113 W C 1.916 178.380 176.519 -0.092 0.000 1.214 113 W CA 0.427 57.673 57.345 -0.166 0.000 1.228 113 W CB -1.120 28.120 29.460 -0.367 0.000 1.135 113 W HN 0.115 nan 8.180 nan 0.000 0.537 114 L N 0.516 121.784 121.223 0.075 0.000 2.551 114 L HA -0.077 3.987 4.340 -0.460 0.000 0.228 114 L C 1.534 178.427 176.870 0.038 0.000 1.153 114 L CA 0.867 55.708 54.840 0.002 0.000 0.851 114 L CB -0.655 41.315 42.059 -0.149 0.000 0.959 114 L HN -0.257 nan 8.230 nan 0.000 0.451 115 K N 0.745 121.177 120.400 0.054 0.000 2.577 115 K HA 0.261 4.304 4.320 -0.460 0.000 0.210 115 K C -0.003 176.629 176.600 0.053 0.000 1.048 115 K CA 0.131 56.446 56.287 0.047 0.000 1.188 115 K CB 0.156 32.679 32.500 0.038 0.000 0.910 115 K HN 0.330 nan 8.250 nan 0.000 0.483 116 S N -0.822 114.918 115.700 0.065 0.000 2.680 116 S HA 0.217 4.411 4.470 -0.460 0.000 0.284 116 S C -1.191 173.447 174.600 0.062 0.000 1.055 116 S CA -1.116 57.116 58.200 0.053 0.000 0.849 116 S CB 0.547 63.783 63.200 0.061 0.000 1.068 116 S HN 0.080 nan 8.310 nan 0.000 0.453 117 N N 0.818 119.536 118.700 0.030 0.000 2.475 117 N HA 0.567 5.030 4.740 -0.460 0.000 0.267 117 N C 0.221 175.762 175.510 0.052 0.000 1.169 117 N CA 0.756 53.831 53.050 0.041 0.000 0.947 117 N CB 1.310 39.805 38.487 0.013 0.000 1.061 117 N HN 1.046 nan 8.380 nan 0.000 0.466 118 G N 0.501 109.335 108.800 0.057 0.000 2.623 118 G HA2 0.536 4.220 3.960 -0.460 0.000 0.290 118 G HA3 0.536 4.220 3.960 -0.460 0.000 0.290 118 G C -2.025 172.725 174.900 -0.251 0.000 1.437 118 G CA -0.670 44.334 45.100 -0.160 0.000 0.798 118 G HN 0.369 nan 8.290 nan 0.000 0.488 119 F N 1.093 120.540 119.950 -0.839 0.000 2.499 119 F HA 0.685 4.940 4.527 -0.452 0.000 0.333 119 F C -0.103 175.123 175.800 -0.957 0.000 1.138 119 F CA -0.601 56.955 58.000 -0.739 0.000 0.945 119 F CB 1.428 39.898 39.000 -0.882 0.000 1.181 119 F HN 0.608 nan 8.300 nan 0.000 0.435 120 H N 2.017 120.654 119.070 -0.721 0.000 3.024 120 H HA 0.588 4.864 4.556 -0.465 0.000 0.305 120 H C -1.240 173.704 175.328 -0.640 0.000 1.506 120 H CA -1.035 54.568 56.048 -0.742 0.000 1.324 120 H CB 1.443 30.483 29.762 -1.204 0.000 1.925 120 H HN 0.452 nan 8.280 nan 0.000 0.661 121 E N 0.936 121.001 120.200 -0.225 0.000 2.290 121 E HA 0.383 4.457 4.350 -0.460 0.000 0.274 121 E C -1.055 175.604 176.600 0.099 0.000 0.889 121 E CA -0.493 55.848 56.400 -0.098 0.000 0.760 121 E CB 2.491 32.136 29.700 -0.092 0.000 1.206 121 E HN 0.445 nan 8.360 nan 0.000 0.419 122 I N -1.158 119.526 120.570 0.190 0.000 2.910 122 I HA 0.658 4.552 4.170 -0.460 0.000 0.310 122 I C -0.661 175.636 176.117 0.300 0.000 1.043 122 I CA -1.025 60.459 61.300 0.307 0.000 1.053 122 I CB 1.851 40.085 38.000 0.390 0.000 1.242 122 I HN 0.209 nan 8.210 nan 0.000 0.452 123 E N 1.969 122.335 120.200 0.277 0.000 2.238 123 E HA 0.855 4.929 4.350 -0.460 0.000 0.267 123 E C -1.016 175.555 176.600 -0.049 0.000 0.887 123 E CA -0.708 55.772 56.400 0.134 0.000 0.769 123 E CB 2.143 31.884 29.700 0.068 0.000 1.187 123 E HN 0.894 nan 8.360 nan 0.000 0.416 124 A N 1.882 124.528 122.820 -0.289 0.000 2.569 124 A HA 0.628 4.672 4.320 -0.460 0.000 0.290 124 A C -1.310 176.038 177.584 -0.394 0.000 1.136 124 A CA -0.930 50.652 52.037 -0.759 0.000 0.710 124 A CB 1.089 19.110 19.000 -1.632 0.000 1.303 124 A HN 0.675 nan 8.150 nan 0.000 0.413 125 D N 0.016 120.180 120.400 -0.393 0.000 2.387 125 D HA 0.341 4.705 4.640 -0.460 0.000 0.255 125 D C 1.144 177.329 176.300 -0.192 0.000 1.081 125 D CA -0.449 53.420 54.000 -0.217 0.000 0.994 125 D CB 1.017 41.719 40.800 -0.162 0.000 1.127 125 D HN 0.109 nan 8.370 nan 0.000 0.513 126 V N 1.088 120.935 119.914 -0.113 0.000 2.278 126 V HA -0.334 3.510 4.120 -0.460 0.000 0.251 126 V C 2.233 178.280 176.094 -0.078 0.000 1.062 126 V CA 1.988 64.243 62.300 -0.075 0.000 1.038 126 V CB -0.794 30.997 31.823 -0.052 0.000 0.646 126 V HN 0.569 nan 8.190 nan 0.000 0.447 127 N N 0.025 118.670 118.700 -0.090 0.000 2.104 127 N HA -0.176 4.288 4.740 -0.460 0.000 0.190 127 N C 1.588 177.046 175.510 -0.087 0.000 1.024 127 N CA 1.819 54.825 53.050 -0.074 0.000 0.853 127 N CB -0.374 38.074 38.487 -0.065 0.000 1.008 127 N HN 0.526 nan 8.380 nan 0.000 0.424 128 D N -0.010 120.275 120.400 -0.191 0.000 2.123 128 D HA -0.032 4.332 4.640 -0.460 0.000 0.200 128 D C 1.680 177.914 176.300 -0.110 0.000 0.976 128 D CA 0.887 54.742 54.000 -0.242 0.000 0.831 128 D CB -0.505 39.808 40.800 -0.811 0.000 0.974 128 D HN 0.165 nan 8.370 nan 0.000 0.469 129 T N 0.405 114.878 114.554 -0.135 0.000 2.778 129 T HA -0.158 3.916 4.350 -0.460 0.000 0.269 129 T C 2.039 176.792 174.700 0.089 0.000 1.050 129 T CA 1.732 63.870 62.100 0.063 0.000 1.137 129 T CB -0.205 68.746 68.868 0.139 0.000 0.860 129 T HN 0.217 nan 8.240 nan 0.000 0.468 130 S N 0.834 116.555 115.700 0.035 0.000 2.461 130 S HA 0.118 4.312 4.470 -0.460 0.000 0.228 130 S C 1.933 176.563 174.600 0.050 0.000 1.005 130 S CA 0.389 58.611 58.200 0.037 0.000 0.942 130 S CB -0.518 62.686 63.200 0.006 0.000 0.776 130 S HN 0.455 nan 8.310 nan 0.000 0.514 131 L N 0.525 121.787 121.223 0.065 0.000 2.313 131 L HA 0.226 4.290 4.340 -0.460 0.000 0.214 131 L C 2.317 179.245 176.870 0.095 0.000 1.119 131 L CA 0.403 55.289 54.840 0.076 0.000 0.809 131 L CB -0.359 41.754 42.059 0.089 0.000 0.933 131 L HN 0.314 nan 8.230 nan 0.000 0.449 132 L N -0.553 120.746 121.223 0.127 0.000 2.265 132 L HA -0.185 3.879 4.340 -0.460 0.000 0.215 132 L C 1.912 178.842 176.870 0.099 0.000 1.117 132 L CA 1.236 56.150 54.840 0.124 0.000 0.782 132 L CB -0.004 42.150 42.059 0.157 0.000 0.914 132 L HN 0.348 nan 8.230 nan 0.000 0.441 133 L N -2.915 118.363 121.223 0.091 0.000 2.547 133 L HA 0.168 4.232 4.340 -0.460 0.000 0.218 133 L C 1.403 178.312 176.870 0.065 0.000 1.048 133 L CA -0.057 54.832 54.840 0.081 0.000 0.859 133 L CB -0.175 41.933 42.059 0.082 0.000 1.128 133 L HN -0.006 nan 8.230 nan 0.000 0.483 138 S N 1.028 116.769 115.700 0.068 0.000 2.562 138 S HA 0.059 4.253 4.470 -0.460 0.000 0.221 138 S C 1.797 176.370 174.600 -0.044 0.000 0.975 138 S CA 0.598 58.778 58.200 -0.033 0.000 0.918 138 S CB -0.233 63.066 63.200 0.165 0.000 0.772 138 S HN 0.291 nan 8.310 nan 0.000 0.531 139 I N 1.574 122.133 120.570 -0.019 0.000 2.614 139 I HA -0.067 3.827 4.170 -0.460 0.000 0.258 139 I C 2.368 178.464 176.117 -0.034 0.000 1.189 139 I CA 1.077 62.375 61.300 -0.004 0.000 1.462 139 I CB -0.320 37.696 38.000 0.026 0.000 1.092 139 I HN 0.189 nan 8.210 nan 0.000 0.442 140 Q N 0.098 119.846 119.800 -0.087 0.000 2.124 140 Q HA -0.252 3.811 4.340 -0.460 0.000 0.202 140 Q C 2.190 178.145 176.000 -0.075 0.000 0.977 140 Q CA 1.800 57.547 55.803 -0.093 0.000 0.850 140 Q CB -0.300 28.341 28.738 -0.161 0.000 0.901 140 Q HN 0.660 nan 8.270 nan 0.000 0.429 141 Q N -0.581 119.171 119.800 -0.080 0.000 2.083 141 Q HA -0.181 3.883 4.340 -0.460 0.000 0.198 141 Q C 1.897 177.880 176.000 -0.028 0.000 0.969 141 Q CA 1.183 56.958 55.803 -0.047 0.000 0.838 141 Q CB 0.087 28.806 28.738 -0.033 0.000 0.900 141 Q HN 0.475 nan 8.270 nan 0.000 0.436 142 Q N 0.135 119.922 119.800 -0.022 0.000 2.084 142 Q HA -0.142 3.922 4.340 -0.460 0.000 0.202 142 Q C 2.246 178.235 176.000 -0.017 0.000 0.978 142 Q CA 1.232 57.027 55.803 -0.014 0.000 0.844 142 Q CB -0.060 28.674 28.738 -0.007 0.000 0.898 142 Q HN 0.426 nan 8.270 nan 0.000 0.426 143 L N 0.481 121.692 121.223 -0.020 0.000 2.131 143 L HA -0.215 3.849 4.340 -0.460 0.000 0.210 143 L C 2.541 179.397 176.870 -0.023 0.000 1.092 143 L CA 0.874 55.702 54.840 -0.020 0.000 0.759 143 L CB -0.250 41.798 42.059 -0.017 0.000 0.903 143 L HN 0.245 nan 8.230 nan 0.000 0.435 144 Q N 0.571 120.357 119.800 -0.024 0.000 2.119 144 Q HA -0.205 3.859 4.340 -0.460 0.000 0.201 144 Q C 1.937 177.926 176.000 -0.018 0.000 0.972 144 Q CA 1.578 57.368 55.803 -0.022 0.000 0.847 144 Q CB 0.023 28.747 28.738 -0.023 0.000 0.903 144 Q HN 0.437 nan 8.270 nan 0.000 0.433 145 E N -1.118 119.072 120.200 -0.016 0.000 2.106 145 E HA -0.131 3.943 4.350 -0.460 0.000 0.192 145 E C 1.903 178.494 176.600 -0.015 0.000 0.984 145 E CA 1.233 57.624 56.400 -0.013 0.000 0.806 145 E CB 0.064 29.758 29.700 -0.011 0.000 0.750 145 E HN 0.172 nan 8.360 nan 0.000 0.458 146 V N 1.108 121.011 119.914 -0.017 0.000 2.407 146 V HA -0.242 3.602 4.120 -0.460 0.000 0.248 146 V C 2.225 178.306 176.094 -0.021 0.000 1.055 146 V CA 1.606 63.895 62.300 -0.020 0.000 1.049 146 V CB -0.379 31.430 31.823 -0.024 0.000 0.662 146 V HN 0.202 nan 8.190 nan 0.000 0.455 147 R N -0.426 120.062 120.500 -0.021 0.000 2.096 147 R HA -0.128 3.936 4.340 -0.460 0.000 0.235 147 R C 2.286 178.575 176.300 -0.017 0.000 1.127 147 R CA 1.100 57.187 56.100 -0.021 0.000 0.968 147 R CB -0.237 30.050 30.300 -0.022 0.000 0.861 147 R HN 0.493 nan 8.270 nan 0.000 0.440 148 E N 0.613 120.804 120.200 -0.015 0.000 2.153 148 E HA -0.193 3.881 4.350 -0.460 0.000 0.194 148 E C 1.481 178.074 176.600 -0.012 0.000 0.988 148 E CA 1.354 57.747 56.400 -0.012 0.000 0.811 148 E CB -0.088 29.606 29.700 -0.010 0.000 0.746 148 E HN 0.523 nan 8.360 nan 0.000 0.466 149 D N -0.512 119.881 120.400 -0.013 0.000 2.338 149 D HA -0.079 4.285 4.640 -0.460 0.000 0.208 149 D C -0.096 176.195 176.300 -0.014 0.000 0.997 149 D CA 0.335 54.328 54.000 -0.012 0.000 0.880 149 D CB 0.502 41.295 40.800 -0.011 0.000 0.980 149 D HN -0.119 nan 8.370 nan 0.000 0.509 150 D N 0.829 121.219 120.400 -0.017 0.000 2.312 150 D HA 0.027 4.391 4.640 -0.460 0.000 0.229 150 D C -0.300 175.986 176.300 -0.023 0.000 1.337 150 D CA -0.325 53.664 54.000 -0.019 0.000 0.964 150 D CB 1.012 41.801 40.800 -0.019 0.000 1.456 150 D HN -0.046 nan 8.370 nan 0.000 0.547 151 D N 1.202 121.589 120.400 -0.022 0.000 2.363 151 D HA -0.048 4.315 4.640 -0.460 0.000 0.226 151 D C 0.145 176.426 176.300 -0.032 0.000 1.020 151 D CA 0.234 54.219 54.000 -0.027 0.000 0.892 151 D CB 0.347 41.133 40.800 -0.023 0.000 0.900 151 D HN 0.161 nan 8.370 nan 0.000 0.531 152 D N 0.109 120.491 120.400 -0.031 0.000 2.440 152 D HA 0.250 4.614 4.640 -0.460 0.000 0.216 152 D C 0.244 176.521 176.300 -0.039 0.000 1.150 152 D CA -0.261 53.718 54.000 -0.035 0.000 0.832 152 D CB 0.602 41.385 40.800 -0.028 0.000 0.992 152 D HN 0.271 nan 8.370 nan 0.000 0.502 153 A N 0.862 123.659 122.820 -0.039 0.000 2.498 153 A HA 0.151 4.195 4.320 -0.460 0.000 0.239 153 A C 0.680 178.233 177.584 -0.051 0.000 1.068 153 A CA 0.289 52.302 52.037 -0.039 0.000 0.766 153 A CB 0.612 19.591 19.000 -0.035 0.000 1.003 153 A HN 0.047 nan 8.150 nan 0.000 0.497 157 H N 0.471 119.583 119.070 0.070 0.000 2.495 157 H HA 0.669 5.228 4.556 0.006 0.000 0.348 157 H C -0.029 175.298 175.328 -0.002 0.000 1.113 157 H CA -0.313 55.784 56.048 0.082 0.000 1.195 157 H CB 1.375 31.252 29.762 0.192 0.000 1.521 157 H HN 0.463 nan 8.280 nan 0.000 0.509 158 S N 1.816 117.546 115.700 0.051 0.000 2.565 158 S HA 0.373 4.566 4.470 -0.460 0.000 0.276 158 S C -0.395 174.140 174.600 -0.109 0.000 1.326 158 S CA -0.652 57.439 58.200 -0.182 0.000 1.045 158 S CB 0.602 63.740 63.200 -0.103 0.000 0.918 158 S HN 0.319 nan 8.310 nan 0.000 0.505 159 V N 2.070 121.800 119.914 -0.307 0.000 2.525 159 V HA 0.678 4.522 4.120 -0.460 0.000 0.299 159 V C -0.141 175.942 176.094 -0.018 0.000 1.034 159 V CA -0.886 61.366 62.300 -0.079 0.000 0.863 159 V CB 1.466 33.277 31.823 -0.019 0.000 0.999 159 V HN 0.953 nan 8.190 nan 0.000 0.423 160 A N 4.589 127.526 122.820 0.195 0.000 2.276 160 A HA 0.835 4.879 4.320 -0.460 0.000 0.316 160 A C -0.607 177.115 177.584 0.230 0.000 1.229 160 A CA -0.502 51.733 52.037 0.329 0.000 0.851 160 A CB 1.201 20.437 19.000 0.394 0.000 1.165 160 A HN 0.712 nan 8.150 nan 0.000 0.513 161 V N 4.440 124.486 119.914 0.219 0.000 2.370 161 V HA 0.349 4.193 4.120 -0.460 0.000 0.283 161 V C -0.465 175.706 176.094 0.129 0.000 1.023 161 V CA -0.771 61.639 62.300 0.184 0.000 0.857 161 V CB 1.291 33.239 31.823 0.208 0.000 0.985 161 V HN 0.898 nan 8.190 nan 0.000 0.443 162 N N 3.715 122.473 118.700 0.096 0.000 2.399 162 N HA 0.453 4.917 4.740 -0.460 0.000 0.284 162 N C -1.084 174.340 175.510 -0.143 0.000 1.025 162 N CA -0.389 52.623 53.050 -0.062 0.000 0.885 162 N CB 2.661 41.124 38.487 -0.040 0.000 1.339 162 N HN 0.340 nan 8.380 nan 0.000 0.487 163 V N 3.060 122.816 119.914 -0.263 0.000 2.383 163 V HA 0.284 4.128 4.120 -0.460 0.000 0.275 163 V C -0.856 174.991 176.094 -0.411 0.000 1.036 163 V CA -0.420 61.766 62.300 -0.191 0.000 0.889 163 V CB -0.057 31.715 31.823 -0.085 0.000 0.985 163 V HN 0.500 nan 8.190 nan 0.000 0.459 164 Y N 6.729 126.970 120.300 -0.097 0.000 2.402 164 Y HA 0.395 4.667 4.550 -0.462 0.000 0.332 164 Y C -1.932 173.917 175.900 -0.085 0.000 0.960 164 Y CA -2.957 55.025 58.100 -0.196 0.000 1.228 164 Y CB 1.299 39.484 38.460 -0.458 0.000 1.120 164 Y HN 0.478 nan 8.280 nan 0.000 0.491 165 P HA 0.016 nan 4.420 nan 0.000 0.265 165 P C 0.032 177.378 177.300 0.076 0.000 1.193 165 P CA 0.042 63.167 63.100 0.042 0.000 0.765 165 P CB 0.859 32.567 31.700 0.013 0.000 0.823 166 A N 3.405 126.261 122.820 0.061 0.000 2.615 166 A HA 0.176 4.220 4.320 -0.460 0.000 0.230 166 A C 0.691 178.307 177.584 0.054 0.000 1.062 166 A CA 0.877 52.944 52.037 0.049 0.000 0.758 166 A CB -0.594 18.409 19.000 0.006 0.000 0.995 166 A HN 0.588 nan 8.150 nan 0.000 0.511 167 T N -0.118 114.464 114.554 0.046 0.000 2.864 167 T HA 0.431 4.505 4.350 -0.460 0.000 0.289 167 T C 1.529 176.228 174.700 -0.002 0.000 1.082 167 T CA 0.165 62.293 62.100 0.046 0.000 1.009 167 T CB 1.617 70.546 68.868 0.103 0.000 1.234 167 T HN 0.638 nan 8.240 nan 0.000 0.526 168 S N 0.690 116.391 115.700 0.001 0.000 2.370 168 S HA -0.055 4.139 4.470 -0.460 0.000 0.226 168 S C 1.042 175.622 174.600 -0.035 0.000 1.033 168 S CA 1.239 59.429 58.200 -0.017 0.000 1.011 168 S CB -0.196 63.000 63.200 -0.006 0.000 0.852 168 S HN 0.639 nan 8.310 nan 0.000 0.457 172 K N 0.630 121.049 120.400 0.032 0.000 2.412 172 K HA 0.400 4.444 4.320 -0.460 0.000 0.281 172 K C -0.960 175.729 176.600 0.148 0.000 1.027 172 K CA -0.066 56.276 56.287 0.091 0.000 0.989 172 K CB 0.131 32.670 32.500 0.065 0.000 0.935 172 K HN 0.313 nan 8.250 nan 0.000 0.475 173 L N 2.791 124.137 121.223 0.205 0.000 2.424 173 L HA 0.385 4.449 4.340 -0.460 0.000 0.258 173 L C -0.933 176.117 176.870 0.299 0.000 0.995 173 L CA -0.270 54.723 54.840 0.256 0.000 0.821 173 L CB 2.518 44.745 42.059 0.282 0.000 1.383 173 L HN 0.661 nan 8.230 nan 0.000 0.410 174 T N 3.853 118.590 114.554 0.306 0.000 2.786 174 T HA 0.661 4.735 4.350 -0.460 0.000 0.283 174 T C -0.306 174.614 174.700 0.367 0.000 0.992 174 T CA -0.156 62.123 62.100 0.299 0.000 0.954 174 T CB 0.555 69.553 68.868 0.217 0.000 0.934 174 T HN 0.267 nan 8.240 nan 0.000 0.440 175 I N 3.393 124.187 120.570 0.373 0.000 2.377 175 I HA 0.509 4.402 4.170 -0.460 0.000 0.293 175 I C -0.474 175.806 176.117 0.271 0.000 0.987 175 I CA -1.024 60.473 61.300 0.329 0.000 1.185 175 I CB 1.831 40.032 38.000 0.335 0.000 1.341 175 I HN 0.230 nan 8.210 nan 0.000 0.455 176 V N 7.061 127.131 119.914 0.259 0.000 2.448 176 V HA 0.439 4.283 4.120 -0.460 0.000 0.295 176 V C -0.258 175.918 176.094 0.136 0.000 1.025 176 V CA -0.638 61.792 62.300 0.216 0.000 0.859 176 V CB 2.058 34.046 31.823 0.275 0.000 0.988 176 V HN 0.402 nan 8.190 nan 0.000 0.431 177 V N 5.336 125.321 119.914 0.119 0.000 2.483 177 V HA 0.513 4.357 4.120 -0.460 0.000 0.297 177 V C -0.385 175.768 176.094 0.098 0.000 1.027 177 V CA -0.651 61.692 62.300 0.071 0.000 0.855 177 V CB 1.969 33.827 31.823 0.059 0.000 0.995 177 V HN 0.591 nan 8.190 nan 0.000 0.424 178 V N 3.035 122.991 119.914 0.071 0.000 2.384 178 V HA 0.376 4.220 4.120 -0.460 0.000 0.287 178 V C -0.173 175.996 176.094 0.125 0.000 1.020 178 V CA -0.556 61.798 62.300 0.090 0.000 0.850 178 V CB 1.769 33.614 31.823 0.036 0.000 0.987 178 V HN 0.907 nan 8.190 nan 0.000 0.436 179 D N 3.547 124.053 120.400 0.176 0.000 2.383 179 D HA 0.073 4.437 4.640 -0.460 0.000 0.252 179 D C 1.390 177.872 176.300 0.304 0.000 1.166 179 D CA 0.324 54.443 54.000 0.199 0.000 0.879 179 D CB 1.845 42.758 40.800 0.190 0.000 1.164 179 D HN 0.747 nan 8.370 nan 0.000 0.462 180 T N 1.331 116.040 114.554 0.259 0.000 3.113 180 T HA 0.083 4.157 4.350 -0.460 0.000 0.256 180 T C 1.165 176.076 174.700 0.352 0.000 1.131 180 T CA -0.186 62.115 62.100 0.335 0.000 1.074 180 T CB 0.041 69.029 68.868 0.201 0.000 0.944 180 T HN 0.269 nan 8.240 nan 0.000 0.516 181 I N 3.641 124.328 120.570 0.195 0.000 2.337 181 I HA 0.380 4.274 4.170 -0.460 0.000 0.291 181 I C -2.385 173.683 176.117 -0.081 0.000 1.046 181 I CA -3.327 58.019 61.300 0.077 0.000 1.324 181 I CB 0.552 38.590 38.000 0.064 0.000 1.409 181 I HN 0.013 nan 8.210 nan 0.000 0.494 182 P HA 0.043 nan 4.420 nan 0.000 0.271 182 P C 1.254 178.435 177.300 -0.198 0.000 1.233 182 P CA -0.201 62.624 63.100 -0.459 0.000 0.789 182 P CB 1.010 32.499 31.700 -0.351 0.000 0.951 183 V N 0.976 120.789 119.914 -0.169 0.000 2.626 183 V HA -0.192 3.652 4.120 -0.460 0.000 0.252 183 V C 1.646 177.710 176.094 -0.051 0.000 1.067 183 V CA 1.905 64.162 62.300 -0.072 0.000 1.081 183 V CB -1.170 30.622 31.823 -0.050 0.000 0.686 183 V HN 0.558 nan 8.190 nan 0.000 0.468 184 E N -0.230 119.931 120.200 -0.065 0.000 2.418 184 E HA -0.055 4.019 4.350 -0.460 0.000 0.197 184 E C 1.209 177.790 176.600 -0.032 0.000 1.026 184 E CA 0.519 56.894 56.400 -0.042 0.000 0.862 184 E CB -0.008 29.665 29.700 -0.045 0.000 0.799 184 E HN 0.357 nan 8.360 nan 0.000 0.518 185 L N -0.074 121.128 121.223 -0.036 0.000 2.906 185 L HA 0.171 4.235 4.340 -0.460 0.000 0.255 185 L C 1.420 178.287 176.870 -0.005 0.000 1.166 185 L CA 0.246 55.074 54.840 -0.018 0.000 0.977 185 L CB 0.178 42.225 42.059 -0.019 0.000 1.313 185 L HN -0.130 nan 8.230 nan 0.000 0.549 186 K N -0.104 120.294 120.400 -0.004 0.000 2.032 186 K HA -0.030 4.014 4.320 -0.460 0.000 0.209 186 K C 1.936 178.544 176.600 0.014 0.000 1.048 186 K CA 1.151 57.444 56.287 0.011 0.000 0.927 186 K CB -0.362 32.147 32.500 0.015 0.000 0.712 186 K HN 0.173 nan 8.250 nan 0.000 0.441 187 S N 0.781 116.486 115.700 0.009 0.000 2.484 187 S HA -0.099 4.095 4.470 -0.460 0.000 0.250 187 S C 1.215 175.822 174.600 0.012 0.000 0.995 187 S CA 0.655 58.861 58.200 0.010 0.000 0.967 187 S CB -0.081 63.123 63.200 0.006 0.000 0.752 187 S HN 0.280 nan 8.310 nan 0.000 0.517 188 S N 0.000 115.708 115.700 0.014 0.000 2.498 188 S HA 0.000 4.194 4.470 -0.460 0.000 0.327 188 S CA 0.000 58.210 58.200 0.017 0.000 1.107 188 S CB 0.000 63.209 63.200 0.014 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517