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 2o3o_1_D DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEK XXXXXXKTVQ EYFTVNALES TILDTDQ 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.530 176.600 -0.116 0.000 0.988 34 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 34 K CB 0.000 32.310 32.500 -0.317 0.000 1.064 35 E N -0.958 119.199 120.200 -0.072 0.000 2.583 35 E HA 0.101 4.451 4.350 -0.000 0.000 0.204 35 E C 1.565 178.130 176.600 -0.058 0.000 0.860 35 E CA 1.260 57.632 56.400 -0.046 0.000 1.473 35 E CB -0.068 29.656 29.700 0.039 0.000 1.469 35 E HN 0.853 nan 8.360 nan 0.000 0.788 36 Y N 0.568 120.842 120.300 -0.044 0.000 2.219 36 Y HA -0.184 4.366 4.550 -0.000 0.000 0.283 36 Y C 1.931 177.798 175.900 -0.055 0.000 1.191 36 Y CA 1.585 59.652 58.100 -0.055 0.000 1.199 36 Y CB -0.625 37.806 38.460 -0.048 0.000 0.972 36 Y HN 0.138 nan 8.280 nan 0.000 0.527 37 E N 1.196 121.040 120.200 -0.594 0.000 2.033 37 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 37 E C 2.120 178.590 176.600 -0.217 0.000 0.979 37 E CA 1.406 57.570 56.400 -0.393 0.000 0.802 37 E CB -0.543 28.866 29.700 -0.485 0.000 0.763 37 E HN 0.269 nan 8.360 nan 0.000 0.449 38 V N 1.362 121.155 119.914 -0.201 0.000 2.313 38 V HA -0.313 3.807 4.120 -0.000 0.000 0.253 38 V C 2.288 178.327 176.094 -0.091 0.000 1.070 38 V CA 1.740 63.965 62.300 -0.125 0.000 1.057 38 V CB -0.562 31.201 31.823 -0.100 0.000 0.653 38 V HN 0.347 nan 8.190 nan 0.000 0.450 39 I N -0.570 119.950 120.570 -0.083 0.000 2.193 39 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 39 I C 2.427 178.507 176.117 -0.061 0.000 1.084 39 I CA 1.401 62.663 61.300 -0.064 0.000 1.365 39 I CB -1.317 36.639 38.000 -0.072 0.000 1.064 39 I HN 0.320 nan 8.210 nan 0.000 0.410 40 K N 1.137 121.494 120.400 -0.071 0.000 2.113 40 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 40 K C 1.594 178.161 176.600 -0.057 0.000 1.047 40 K CA 2.030 58.279 56.287 -0.064 0.000 0.928 40 K CB -0.249 32.215 32.500 -0.059 0.000 0.716 40 K HN 0.499 nan 8.250 nan 0.000 0.446 41 N N -0.247 118.417 118.700 -0.060 0.000 2.405 41 N HA -0.084 4.656 4.740 -0.000 0.000 0.175 41 N C 0.972 176.480 175.510 -0.004 0.000 1.051 41 N CA 0.878 53.905 53.050 -0.038 0.000 0.899 41 N CB -0.085 38.368 38.487 -0.056 0.000 1.000 41 N HN -0.035 nan 8.380 nan 0.000 0.451 42 D N 0.482 120.874 120.400 -0.014 0.000 2.123 42 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 42 D C 1.851 178.204 176.300 0.089 0.000 0.992 42 D CA 0.870 54.886 54.000 0.026 0.000 0.833 42 D CB -0.090 40.714 40.800 0.008 0.000 0.954 42 D HN 0.139 nan 8.370 nan 0.000 0.455 43 V N 0.361 120.316 119.914 0.069 0.000 2.307 43 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 43 V C 2.368 178.503 176.094 0.069 0.000 1.045 43 V CA 1.641 64.018 62.300 0.127 0.000 1.024 43 V CB -0.499 31.385 31.823 0.100 0.000 0.651 43 V HN 0.115 nan 8.190 nan 0.000 0.449 44 E N -0.115 120.091 120.200 0.010 0.000 2.086 44 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 44 E C 2.154 178.779 176.600 0.042 0.000 1.012 44 E CA 2.070 58.460 56.400 -0.018 0.000 0.812 44 E CB -0.283 29.408 29.700 -0.014 0.000 0.743 44 E HN 0.732 nan 8.360 nan 0.000 0.453 45 H N 0.385 119.437 119.070 -0.030 0.000 2.321 45 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 45 H C 0.278 175.588 175.328 -0.030 0.000 1.087 45 H CA 1.487 57.517 56.048 -0.029 0.000 1.319 45 H CB -0.257 29.494 29.762 -0.018 0.000 1.379 45 H HN 0.152 nan 8.280 nan 0.000 0.501 49 A N 0.942 123.548 122.820 -0.356 0.000 2.070 49 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 49 A C 0.788 178.229 177.584 -0.237 0.000 1.159 49 A CA 2.109 53.956 52.037 -0.317 0.000 0.656 49 A CB -0.376 18.518 19.000 -0.177 0.000 0.800 49 A HN 0.376 nan 8.150 nan 0.000 0.453 50 D N -1.102 119.186 120.400 -0.186 0.000 2.340 50 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 50 D C -0.287 175.906 176.300 -0.178 0.000 1.081 50 D CA 0.060 54.014 54.000 -0.076 0.000 0.842 50 D CB -0.323 40.495 40.800 0.029 0.000 0.934 50 D HN 0.576 nan 8.370 nan 0.000 0.511 51 H N -0.321 118.515 119.070 -0.390 0.000 2.770 51 H HA -0.164 4.392 4.556 -0.000 0.000 0.309 51 H C -0.059 175.071 175.328 -0.329 0.000 1.206 51 H CA 0.313 56.090 56.048 -0.451 0.000 1.147 51 H CB -1.923 27.321 29.762 -0.864 0.000 1.422 51 H HN 0.295 nan 8.280 nan 0.000 0.420 52 I N 1.470 121.928 120.570 -0.187 0.000 2.353 52 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 52 I C 0.724 176.721 176.117 -0.199 0.000 0.992 52 I CA -0.013 61.215 61.300 -0.121 0.000 1.268 52 I CB 1.570 39.511 38.000 -0.098 0.000 1.387 52 I HN 0.018 nan 8.210 nan 0.000 0.478 53 T N 6.143 120.608 114.554 -0.148 0.000 2.929 53 T HA 0.340 4.690 4.350 -0.000 0.000 0.331 53 T C -0.627 173.977 174.700 -0.161 0.000 1.120 53 T CA -0.410 61.540 62.100 -0.250 0.000 0.973 53 T CB -0.354 68.435 68.868 -0.132 0.000 1.036 53 T HN 0.294 nan 8.240 nan 0.000 0.502 54 Y N 0.722 120.988 120.300 -0.057 0.000 2.367 54 Y HA 0.790 5.340 4.550 -0.000 0.000 0.342 54 Y C 0.170 176.044 175.900 -0.043 0.000 0.979 54 Y CA -1.100 56.968 58.100 -0.053 0.000 1.161 54 Y CB 0.683 39.098 38.460 -0.075 0.000 1.155 54 Y HN 0.379 nan 8.280 nan 0.000 0.503 55 E N 1.441 121.687 120.200 0.078 0.000 2.390 55 E HA 0.460 4.810 4.350 -0.000 0.000 0.277 55 E C -0.085 176.543 176.600 0.047 0.000 0.939 55 E CA -0.767 55.662 56.400 0.048 0.000 0.769 55 E CB 2.012 31.708 29.700 -0.006 0.000 1.251 55 E HN 0.946 nan 8.360 nan 0.000 0.450 56 G N 1.715 110.539 108.800 0.040 0.000 2.160 56 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 56 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 56 G C -0.082 174.832 174.900 0.023 0.000 1.008 56 G CA 0.092 45.212 45.100 0.034 0.000 0.724 56 G HN 0.302 nan 8.290 nan 0.000 0.514 57 L N 0.789 122.022 121.223 0.017 0.000 2.257 57 L HA 0.281 4.621 4.340 -0.000 0.000 0.290 57 L C 0.662 177.506 176.870 -0.044 0.000 1.044 57 L CA -1.027 53.793 54.840 -0.034 0.000 0.810 57 L CB 1.080 43.112 42.059 -0.044 0.000 1.193 57 L HN 0.175 nan 8.230 nan 0.000 0.425 58 N N 3.686 122.350 118.700 -0.060 0.000 2.418 58 N HA -0.062 4.678 4.740 -0.000 0.000 0.277 58 N C 0.749 176.222 175.510 -0.061 0.000 1.317 58 N CA 0.501 53.529 53.050 -0.038 0.000 0.922 58 N CB 0.626 39.107 38.487 -0.010 0.000 1.194 58 N HN 0.487 nan 8.380 nan 0.000 0.485 59 K N 1.524 121.902 120.400 -0.036 0.000 2.418 59 K HA 0.059 4.379 4.320 -0.000 0.000 0.195 59 K C -0.156 176.432 176.600 -0.019 0.000 1.035 59 K CA 0.371 56.633 56.287 -0.042 0.000 1.003 59 K CB 0.346 32.827 32.500 -0.031 0.000 0.793 59 K HN 0.520 nan 8.250 nan 0.000 0.494 60 E N 1.224 121.424 120.200 0.000 0.000 2.266 60 E HA 0.303 4.653 4.350 -0.000 0.000 0.277 60 E C -0.457 176.166 176.600 0.038 0.000 1.018 60 E CA -0.334 56.076 56.400 0.017 0.000 0.840 60 E CB 1.480 31.192 29.700 0.020 0.000 1.082 60 E HN 0.118 nan 8.360 nan 0.000 0.395 61 A N 2.363 125.210 122.820 0.044 0.000 2.386 61 A HA 0.455 4.775 4.320 -0.000 0.000 0.248 61 A C 0.508 178.131 177.584 0.066 0.000 1.082 61 A CA -0.072 52.005 52.037 0.067 0.000 0.789 61 A CB 0.138 19.169 19.000 0.052 0.000 1.025 61 A HN 0.669 nan 8.150 nan 0.000 0.490 62 T N -0.828 113.778 114.554 0.087 0.000 2.888 62 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 62 T C -0.618 174.097 174.700 0.025 0.000 1.063 62 T CA -0.924 61.206 62.100 0.050 0.000 1.010 62 T CB 1.357 70.253 68.868 0.047 0.000 1.214 62 T HN 0.566 nan 8.240 nan 0.000 0.533 63 E N -0.569 119.621 120.200 -0.016 0.000 2.232 63 E HA 0.750 5.100 4.350 -0.000 0.000 0.265 63 E C -0.039 176.516 176.600 -0.074 0.000 1.001 63 E CA -0.673 55.689 56.400 -0.064 0.000 0.870 63 E CB 1.712 31.352 29.700 -0.100 0.000 1.175 63 E HN 1.122 nan 8.360 nan 0.000 0.407 64 G N 0.231 108.945 108.800 -0.142 0.000 2.547 64 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 64 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 64 G C -1.939 172.902 174.900 -0.100 0.000 1.471 64 G CA -0.680 44.416 45.100 -0.007 0.000 0.798 64 G HN 0.246 nan 8.290 nan 0.000 0.504 65 Y N -0.230 120.166 120.300 0.160 0.000 2.528 65 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 65 Y C 0.773 176.746 175.900 0.121 0.000 1.093 65 Y CA -0.895 57.279 58.100 0.124 0.000 1.134 65 Y CB 1.913 40.448 38.460 0.126 0.000 1.253 65 Y HN 0.431 nan 8.280 nan 0.000 0.478 66 R N 2.284 122.916 120.500 0.219 0.000 2.265 66 R HA 0.488 4.828 4.340 -0.000 0.000 0.319 66 R C -1.465 174.878 176.300 0.071 0.000 1.006 66 R CA -0.495 55.675 56.100 0.116 0.000 0.880 66 R CB 0.374 30.712 30.300 0.065 0.000 1.077 66 R HN 0.502 nan 8.270 nan 0.000 0.454 67 I N 2.956 123.509 120.570 -0.028 0.000 2.562 67 I HA 0.288 4.458 4.170 -0.000 0.000 0.301 67 I C 0.649 176.663 176.117 -0.172 0.000 1.003 67 I CA -0.659 60.558 61.300 -0.138 0.000 1.127 67 I CB 1.601 39.382 38.000 -0.365 0.000 1.304 67 I HN 0.614 nan 8.210 nan 0.000 0.446 68 T N 1.583 116.033 114.554 -0.173 0.000 2.885 68 T HA 0.957 5.307 4.350 -0.000 0.000 0.285 68 T C -0.565 173.936 174.700 -0.332 0.000 1.019 68 T CA -0.729 61.235 62.100 -0.227 0.000 1.010 68 T CB 2.265 71.035 68.868 -0.163 0.000 1.022 68 T HN 0.881 nan 8.240 nan 0.000 0.466 69 A N 2.366 124.924 122.820 -0.437 0.000 2.539 69 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 69 A C -0.952 176.377 177.584 -0.425 0.000 1.073 69 A CA -1.090 50.554 52.037 -0.656 0.000 0.700 69 A CB 1.356 19.592 19.000 -1.273 0.000 1.296 69 A HN 0.773 nan 8.150 nan 0.000 0.405 70 N N 1.003 119.480 118.700 -0.372 0.000 2.509 70 N HA 0.436 5.176 4.740 -0.000 0.000 0.287 70 N C -0.472 174.905 175.510 -0.222 0.000 1.121 70 N CA -0.285 52.620 53.050 -0.241 0.000 0.977 70 N CB 1.272 39.650 38.487 -0.182 0.000 1.167 70 N HN 0.680 nan 8.380 nan 0.000 0.476 71 Q N 1.335 121.040 119.800 -0.158 0.000 2.296 71 Q HA 0.073 4.413 4.340 -0.000 0.000 0.263 71 Q C -0.625 175.299 176.000 -0.128 0.000 1.026 71 Q CA -0.285 55.448 55.803 -0.116 0.000 0.912 71 Q CB 0.358 29.052 28.738 -0.074 0.000 1.198 71 Q HN 0.236 nan 8.270 nan 0.000 0.407 72 K N 2.125 122.431 120.400 -0.157 0.000 2.484 72 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 72 K C -0.794 175.633 176.600 -0.289 0.000 1.013 72 K CA 0.398 56.516 56.287 -0.282 0.000 1.029 72 K CB 0.493 32.731 32.500 -0.438 0.000 0.902 72 K HN 0.438 nan 8.250 nan 0.000 0.481 73 S N 5.786 121.325 115.700 -0.268 0.000 2.488 73 S HA 0.378 4.848 4.470 -0.000 0.000 0.310 73 S C -0.750 173.758 174.600 -0.154 0.000 1.093 73 S CA -0.856 57.257 58.200 -0.145 0.000 1.129 73 S CB -0.483 62.663 63.200 -0.090 0.000 0.989 73 S HN 0.423 nan 8.310 nan 0.000 0.479 74 F N 3.358 123.310 119.950 0.003 0.000 2.506 74 F HA 0.315 4.842 4.527 -0.000 0.000 0.351 74 F C 1.399 177.204 175.800 0.008 0.000 1.136 74 F CA 0.190 58.198 58.000 0.013 0.000 1.298 74 F CB 0.846 39.859 39.000 0.022 0.000 1.145 74 F HN 0.604 nan 8.300 nan 0.000 0.593 75 S N 1.753 117.573 115.700 0.199 0.000 2.607 75 S HA 0.356 4.826 4.470 -0.000 0.000 0.303 75 S C 0.778 175.439 174.600 0.102 0.000 1.086 75 S CA -1.044 57.221 58.200 0.108 0.000 0.995 75 S CB 1.888 65.125 63.200 0.060 0.000 1.084 75 S HN 0.741 nan 8.310 nan 0.000 0.507 76 K N 0.883 121.324 120.400 0.068 0.000 2.077 76 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 76 K C 1.642 178.272 176.600 0.050 0.000 1.051 76 K CA 2.276 58.594 56.287 0.052 0.000 0.929 76 K CB -0.221 32.301 32.500 0.037 0.000 0.715 76 K HN 0.786 nan 8.250 nan 0.000 0.451 77 E N -0.155 120.076 120.200 0.052 0.000 2.112 77 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 77 E C 1.976 178.613 176.600 0.062 0.000 0.979 77 E CA 0.823 57.251 56.400 0.047 0.000 0.814 77 E CB 0.056 29.779 29.700 0.038 0.000 0.762 77 E HN 0.443 nan 8.360 nan 0.000 0.460 78 E N 0.852 121.105 120.200 0.089 0.000 2.110 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 78 E C 2.128 178.796 176.600 0.112 0.000 0.988 78 E CA 0.773 57.247 56.400 0.122 0.000 0.804 78 E CB -0.032 29.786 29.700 0.196 0.000 0.745 78 E HN 0.260 nan 8.360 nan 0.000 0.458 79 I N 1.503 122.127 120.570 0.090 0.000 2.193 79 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 79 I C 2.607 178.735 176.117 0.019 0.000 1.084 79 I CA 1.311 62.631 61.300 0.033 0.000 1.365 79 I CB -0.406 37.598 38.000 0.007 0.000 1.064 79 I HN 0.142 nan 8.210 nan 0.000 0.410 80 E N 1.866 122.080 120.200 0.024 0.000 2.347 80 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 80 E C 1.894 178.510 176.600 0.027 0.000 1.008 80 E CA 0.959 57.370 56.400 0.017 0.000 0.852 80 E CB -0.159 29.550 29.700 0.015 0.000 0.783 80 E HN 0.442 nan 8.360 nan 0.000 0.505 81 A N 1.365 124.209 122.820 0.039 0.000 2.206 81 A HA 0.112 4.432 4.320 -0.000 0.000 0.211 81 A C 1.140 178.755 177.584 0.051 0.000 1.158 81 A CA 0.010 52.073 52.037 0.044 0.000 0.761 81 A CB -0.342 18.688 19.000 0.050 0.000 0.801 81 A HN 0.206 nan 8.150 nan 0.000 0.473 82 L N 1.329 122.582 121.223 0.050 0.000 2.363 82 L HA 0.144 4.484 4.340 -0.000 0.000 0.286 82 L C 0.532 177.438 176.870 0.060 0.000 1.106 82 L CA -0.394 54.483 54.840 0.062 0.000 0.859 82 L CB 0.433 42.526 42.059 0.057 0.000 1.223 82 L HN 0.306 nan 8.230 nan 0.000 0.446 83 K N 4.119 124.560 120.400 0.068 0.000 2.295 83 K HA -0.001 4.319 4.320 -0.000 0.000 0.270 83 K C 0.196 176.849 176.600 0.088 0.000 1.011 83 K CA -0.276 56.049 56.287 0.063 0.000 0.953 83 K CB 0.511 33.043 32.500 0.053 0.000 0.956 83 K HN 0.508 nan 8.250 nan 0.000 0.477 84 D N 2.420 122.865 120.400 0.075 0.000 2.686 84 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 84 D C -1.032 175.352 176.300 0.139 0.000 1.160 84 D CA 1.237 55.294 54.000 0.096 0.000 0.645 84 D CB -0.417 40.443 40.800 0.100 0.000 1.039 84 D HN 0.616 nan 8.370 nan 0.000 0.423 85 Q N -0.301 119.543 119.800 0.074 0.000 2.289 85 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 85 Q C -0.500 175.471 176.000 -0.049 0.000 1.038 85 Q CA -0.843 54.963 55.803 0.004 0.000 0.812 85 Q CB 2.409 31.137 28.738 -0.016 0.000 1.300 85 Q HN -0.149 nan 8.270 nan 0.000 0.427 86 K N 2.738 123.084 120.400 -0.090 0.000 2.221 86 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 86 K C -2.523 173.989 176.600 -0.147 0.000 0.944 86 K CA -2.044 54.188 56.287 -0.091 0.000 0.823 86 K CB 1.726 34.190 32.500 -0.060 0.000 1.113 86 K HN 0.408 nan 8.250 nan 0.000 0.431 87 P HA 0.253 nan 4.420 nan 0.000 0.275 87 P C -0.286 176.929 177.300 -0.142 0.000 1.227 87 P CA -0.259 62.744 63.100 -0.162 0.000 0.781 87 P CB 0.883 32.510 31.700 -0.121 0.000 0.906 93 S N -0.379 115.382 115.700 0.103 0.000 2.851 93 S HA 0.525 4.995 4.470 -0.000 0.000 0.313 93 S C 0.381 175.014 174.600 0.055 0.000 1.163 93 S CA -0.367 57.875 58.200 0.069 0.000 0.850 93 S CB 1.501 64.743 63.200 0.069 0.000 1.245 93 S HN 0.297 nan 8.310 nan 0.000 0.558 94 D N 1.328 121.752 120.400 0.040 0.000 2.106 94 D HA -0.122 4.518 4.640 -0.000 0.000 0.191 94 D C 1.386 177.709 176.300 0.038 0.000 0.997 94 D CA 1.698 55.716 54.000 0.030 0.000 0.834 94 D CB -0.474 40.339 40.800 0.022 0.000 0.956 94 D HN 0.649 nan 8.370 nan 0.000 0.448 95 D N -0.410 120.023 120.400 0.055 0.000 2.092 95 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 95 D C 0.223 176.590 176.300 0.111 0.000 0.994 95 D CA 1.089 55.133 54.000 0.074 0.000 0.828 95 D CB 0.104 40.950 40.800 0.076 0.000 0.963 95 D HN 0.238 nan 8.370 nan 0.000 0.450 96 H N -0.303 118.772 119.070 0.008 0.000 2.489 96 H HA 0.402 4.958 4.556 -0.000 0.000 0.343 96 H C -0.814 174.525 175.328 0.019 0.000 1.086 96 H CA -0.651 55.404 56.048 0.012 0.000 1.198 96 H CB 1.131 30.899 29.762 0.010 0.000 1.490 96 H HN -0.260 nan 8.280 nan 0.000 0.504 97 K N 3.359 123.516 120.400 -0.404 0.000 2.156 97 K HA 0.375 4.695 4.320 -0.000 0.000 0.271 97 K C -0.969 175.432 176.600 -0.331 0.000 0.995 97 K CA -0.857 55.275 56.287 -0.258 0.000 0.890 97 K CB 1.520 33.914 32.500 -0.177 0.000 1.073 97 K HN 0.299 nan 8.250 nan 0.000 0.454 98 V N 3.510 123.406 119.914 -0.030 0.000 2.304 98 V HA 0.058 4.178 4.120 -0.000 0.000 0.269 98 V C 1.072 177.282 176.094 0.194 0.000 1.036 98 V CA -0.295 62.062 62.300 0.095 0.000 0.840 98 V CB 0.566 32.481 31.823 0.154 0.000 1.036 98 V HN 1.019 nan 8.190 nan 0.000 0.466 99 T N -0.407 114.235 114.554 0.147 0.000 3.040 99 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 99 T C 0.730 175.601 174.700 0.286 0.000 1.058 99 T CA 0.320 62.552 62.100 0.219 0.000 0.988 99 T CB 0.434 69.350 68.868 0.080 0.000 0.993 99 T HN 0.493 nan 8.240 nan 0.000 0.519 100 S N 1.025 116.831 115.700 0.177 0.000 2.596 100 S HA 0.646 5.116 4.470 -0.000 0.000 0.318 100 S C -0.561 174.014 174.600 -0.040 0.000 1.097 100 S CA -0.881 57.379 58.200 0.100 0.000 1.080 100 S CB 0.399 63.648 63.200 0.080 0.000 0.991 100 S HN 0.430 nan 8.310 nan 0.000 0.471 101 L N 4.390 125.494 121.223 -0.199 0.000 2.375 101 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 101 L C 0.341 177.049 176.870 -0.269 0.000 1.107 101 L CA -0.455 54.174 54.840 -0.351 0.000 0.806 101 L CB 1.345 43.039 42.059 -0.608 0.000 1.146 101 L HN 0.649 nan 8.230 nan 0.000 0.447 105 F N 2.858 122.829 119.950 0.034 0.000 2.443 105 F HA 0.212 4.739 4.527 -0.000 0.000 0.353 105 F C 1.740 177.552 175.800 0.021 0.000 1.101 105 F CA 0.497 58.523 58.000 0.043 0.000 1.226 105 F CB 1.293 40.330 39.000 0.061 0.000 1.140 105 F HN 0.839 nan 8.300 nan 0.000 0.557 106 A N 3.281 126.231 122.820 0.216 0.000 1.894 106 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 106 A C 0.718 178.367 177.584 0.109 0.000 1.237 106 A CA 1.805 53.914 52.037 0.120 0.000 0.660 106 A CB -0.533 18.527 19.000 0.100 0.000 0.835 106 A HN 0.742 nan 8.150 nan 0.000 0.461 107 N N -0.899 117.874 118.700 0.123 0.000 2.225 107 N HA 0.488 5.228 4.740 -0.000 0.000 0.298 107 N C -3.215 172.350 175.510 0.093 0.000 1.076 107 N CA -1.472 51.627 53.050 0.082 0.000 0.792 107 N CB 1.231 39.742 38.487 0.040 0.000 1.498 107 N HN -0.023 nan 8.380 nan 0.000 0.474 108 P HA 0.205 nan 4.420 nan 0.000 0.268 108 P C -0.312 176.977 177.300 -0.019 0.000 1.208 108 P CA 0.134 63.278 63.100 0.073 0.000 0.777 108 P CB 0.782 32.524 31.700 0.070 0.000 0.875 109 I N 1.236 121.757 120.570 -0.082 0.000 2.359 109 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 109 I C 0.414 176.483 176.117 -0.079 0.000 1.018 109 I CA -0.995 60.217 61.300 -0.148 0.000 1.173 109 I CB 1.240 39.041 38.000 -0.333 0.000 1.326 109 I HN 0.314 nan 8.210 nan 0.000 0.462 110 A N 8.098 130.887 122.820 -0.052 0.000 2.522 110 A HA 0.448 4.768 4.320 -0.000 0.000 0.256 110 A C -0.122 177.444 177.584 -0.030 0.000 1.086 110 A CA 0.111 52.132 52.037 -0.027 0.000 0.763 110 A CB 0.051 19.039 19.000 -0.020 0.000 1.024 110 A HN 0.707 nan 8.150 nan 0.000 0.502 111 L N 2.164 123.378 121.223 -0.015 0.000 2.375 111 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 111 L C 1.172 178.038 176.870 -0.005 0.000 1.058 111 L CA -0.497 54.338 54.840 -0.009 0.000 0.803 111 L CB 1.487 43.549 42.059 0.005 0.000 1.212 111 L HN 0.761 nan 8.230 nan 0.000 0.451 112 S N -0.068 115.629 115.700 -0.004 0.000 2.617 112 S HA 0.122 4.592 4.470 -0.000 0.000 0.259 112 S C 0.891 175.490 174.600 -0.002 0.000 1.301 112 S CA -0.426 57.771 58.200 -0.004 0.000 0.984 112 S CB 0.732 63.930 63.200 -0.004 0.000 0.954 112 S HN 0.692 nan 8.310 nan 0.000 0.572 113 K N 1.745 122.143 120.400 -0.004 0.000 2.057 113 K HA 0.127 4.447 4.320 -0.000 0.000 0.209 113 K C 1.665 178.261 176.600 -0.006 0.000 1.028 113 K CA 0.599 56.884 56.287 -0.004 0.000 0.950 113 K CB -0.622 31.875 32.500 -0.004 0.000 0.784 113 K HN 0.437 nan 8.250 nan 0.000 0.448 114 K N 0.860 121.257 120.400 -0.006 0.000 2.296 114 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 114 K C 1.175 177.771 176.600 -0.007 0.000 1.048 114 K CA 0.879 57.161 56.287 -0.007 0.000 0.966 114 K CB 0.184 32.680 32.500 -0.006 0.000 0.754 114 K HN 0.217 nan 8.250 nan 0.000 0.466 115 D N 0.504 120.901 120.400 -0.005 0.000 2.427 115 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 115 D C 1.147 177.447 176.300 -0.000 0.000 1.157 115 D CA -0.001 53.998 54.000 -0.002 0.000 0.828 115 D CB 0.310 41.110 40.800 -0.000 0.000 0.974 115 D HN 0.121 nan 8.370 nan 0.000 0.498 116 I N 0.745 121.313 120.570 -0.004 0.000 2.248 116 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 116 I C 1.886 178.006 176.117 0.005 0.000 1.107 116 I CA 1.561 62.860 61.300 -0.001 0.000 1.373 116 I CB 0.305 38.299 38.000 -0.009 0.000 1.055 116 I HN 0.011 nan 8.210 nan 0.000 0.418 117 E N 0.183 120.379 120.200 -0.007 0.000 2.046 117 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 117 E C 1.782 178.400 176.600 0.030 0.000 0.982 117 E CA 1.308 57.701 56.400 -0.012 0.000 0.800 117 E CB -0.184 29.492 29.700 -0.040 0.000 0.756 117 E HN 0.526 nan 8.360 nan 0.000 0.449 118 D N 1.213 121.629 120.400 0.026 0.000 2.133 118 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 118 D C 1.471 177.801 176.300 0.050 0.000 0.997 118 D CA 1.221 55.245 54.000 0.039 0.000 0.840 118 D CB -0.353 40.461 40.800 0.022 0.000 0.947 118 D HN 0.102 nan 8.370 nan 0.000 0.452 119 D N -0.014 120.408 120.400 0.036 0.000 2.144 119 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 119 D C 1.981 178.311 176.300 0.050 0.000 0.978 119 D CA 1.279 55.295 54.000 0.027 0.000 0.833 119 D CB -0.173 40.634 40.800 0.011 0.000 0.961 119 D HN 0.156 nan 8.370 nan 0.000 0.470 120 A N 0.419 123.302 122.820 0.104 0.000 1.873 120 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 120 A C 2.076 179.823 177.584 0.273 0.000 1.186 120 A CA 1.056 53.216 52.037 0.205 0.000 0.616 120 A CB -0.420 18.760 19.000 0.300 0.000 0.823 120 A HN 0.068 nan 8.150 nan 0.000 0.442 121 Q N -0.363 119.638 119.800 0.336 0.000 2.045 121 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 121 Q C 2.491 178.525 176.000 0.057 0.000 0.991 121 Q CA 1.904 57.866 55.803 0.265 0.000 0.851 121 Q CB -0.804 28.069 28.738 0.225 0.000 0.911 121 Q HN 0.646 nan 8.270 nan 0.000 0.418 122 A N 0.945 123.791 122.820 0.043 0.000 1.948 122 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 122 A C 2.140 179.695 177.584 -0.047 0.000 1.177 122 A CA 1.644 53.679 52.037 -0.004 0.000 0.636 122 A CB -0.745 18.253 19.000 -0.004 0.000 0.815 122 A HN 0.346 nan 8.150 nan 0.000 0.449 123 L N -0.232 120.953 121.223 -0.064 0.000 1.994 123 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 123 L C 2.442 179.212 176.870 -0.167 0.000 1.071 123 L CA 2.137 56.902 54.840 -0.124 0.000 0.745 123 L CB -0.648 41.334 42.059 -0.128 0.000 0.892 123 L HN 0.157 nan 8.230 nan 0.000 0.431 124 V N -1.078 118.687 119.914 -0.248 0.000 2.307 124 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 124 V C 2.622 178.589 176.094 -0.212 0.000 1.045 124 V CA 1.780 63.854 62.300 -0.376 0.000 1.024 124 V CB -0.551 30.828 31.823 -0.739 0.000 0.651 124 V HN 0.499 nan 8.190 nan 0.000 0.449 125 S N 0.794 116.421 115.700 -0.122 0.000 2.374 125 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 125 S C 2.100 176.676 174.600 -0.039 0.000 1.037 125 S CA 2.000 60.172 58.200 -0.047 0.000 1.024 125 S CB -0.291 62.899 63.200 -0.016 0.000 0.861 125 S HN 0.829 nan 8.310 nan 0.000 0.456 126 S N -0.174 115.496 115.700 -0.051 0.000 2.503 126 S HA 0.262 4.732 4.470 -0.000 0.000 0.217 126 S C 1.310 175.896 174.600 -0.023 0.000 0.999 126 S CA 0.034 58.214 58.200 -0.032 0.000 0.914 126 S CB 0.123 63.302 63.200 -0.036 0.000 0.782 126 S HN 0.382 nan 8.310 nan 0.000 0.520 127 K N -0.215 120.162 120.400 -0.037 0.000 2.511 127 K HA 0.428 4.748 4.320 -0.000 0.000 0.206 127 K C -0.294 176.314 176.600 0.013 0.000 1.333 127 K CA -0.000 56.296 56.287 0.015 0.000 0.957 127 K CB 0.552 33.078 32.500 0.042 0.000 1.172 127 K HN 0.270 nan 8.250 nan 0.000 0.547 128 I N 2.314 122.826 120.570 -0.098 0.000 2.396 128 I HA 0.064 4.234 4.170 -0.000 0.000 0.292 128 I C 0.380 176.484 176.117 -0.022 0.000 0.999 128 I CA -0.451 60.757 61.300 -0.153 0.000 1.310 128 I CB 1.279 39.014 38.000 -0.441 0.000 1.404 128 I HN 0.102 nan 8.210 nan 0.000 0.496 129 Q N 4.987 124.831 119.800 0.072 0.000 2.349 129 Q HA -0.081 4.259 4.340 -0.000 0.000 0.287 129 Q C -0.163 175.949 176.000 0.187 0.000 1.044 129 Q CA 0.232 56.123 55.803 0.146 0.000 0.918 129 Q CB 0.378 29.260 28.738 0.240 0.000 1.242 129 Q HN 0.588 nan 8.270 nan 0.000 0.405 130 D N 2.141 122.640 120.400 0.166 0.000 2.860 130 D HA -0.223 4.417 4.640 -0.000 0.000 0.229 130 D C 0.784 177.256 176.300 0.287 0.000 1.169 130 D CA 0.964 55.080 54.000 0.193 0.000 0.737 130 D CB -1.277 39.656 40.800 0.222 0.000 1.080 130 D HN 0.854 nan 8.370 nan 0.000 0.424 131 G N 1.315 110.224 108.800 0.182 0.000 2.422 131 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 131 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 131 G C 1.460 176.472 174.900 0.186 0.000 1.146 131 G CA 1.162 46.354 45.100 0.152 0.000 0.769 131 G HN 0.539 nan 8.290 nan 0.000 0.547 132 E N 1.392 121.651 120.200 0.098 0.000 2.169 132 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 132 E C 1.764 178.393 176.600 0.049 0.000 1.016 132 E CA 1.461 57.893 56.400 0.053 0.000 0.817 132 E CB -0.522 29.186 29.700 0.014 0.000 0.736 132 E HN 0.420 nan 8.360 nan 0.000 0.462 133 K N -0.359 120.064 120.400 0.038 0.000 2.525 133 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 133 K C -0.302 176.165 176.600 -0.221 0.000 1.029 133 K CA 0.155 56.362 56.287 -0.133 0.000 1.029 133 K CB -0.010 32.357 32.500 -0.221 0.000 0.814 133 K HN 0.150 nan 8.250 nan 0.000 0.503 134 Y N 0.665 121.003 120.300 0.064 0.000 2.429 134 Y HA 0.298 4.848 4.550 -0.000 0.000 0.342 134 Y C -0.140 175.919 175.900 0.265 0.000 1.004 134 Y CA -1.064 57.135 58.100 0.165 0.000 1.075 134 Y CB 1.590 40.121 38.460 0.119 0.000 1.214 134 Y HN -0.269 nan 8.280 nan 0.000 0.455 135 K N 3.195 123.890 120.400 0.493 0.000 2.324 135 K HA 0.498 4.818 4.320 -0.000 0.000 0.253 135 K C -1.369 175.499 176.600 0.446 0.000 0.932 135 K CA -1.015 55.507 56.287 0.391 0.000 0.799 135 K CB 1.240 33.773 32.500 0.055 0.000 1.154 135 K HN 0.618 nan 8.250 nan 0.000 0.425 136 L N 5.805 127.075 121.223 0.078 0.000 2.499 136 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 136 L C 0.319 177.159 176.870 -0.050 0.000 1.195 136 L CA 0.543 55.034 54.840 -0.581 0.000 0.882 136 L CB 0.194 41.832 42.059 -0.701 0.000 1.133 136 L HN 0.970 nan 8.230 nan 0.000 0.483 137 W N 5.931 126.984 121.300 -0.412 0.000 2.780 137 W HA 0.161 4.821 4.660 -0.000 0.000 0.272 137 W C 0.049 176.348 176.519 -0.367 0.000 1.116 137 W CA 0.056 57.133 57.345 -0.446 0.000 1.600 137 W CB 0.555 29.401 29.460 -1.023 0.000 1.086 137 W HN 0.619 nan 8.180 nan 0.000 0.584 138 K N 1.103 121.203 120.400 -0.500 0.000 2.557 138 K HA 0.311 4.631 4.320 -0.000 0.000 0.257 138 K C -2.022 174.394 176.600 -0.306 0.000 0.933 138 K CA -0.475 55.483 56.287 -0.547 0.000 0.820 138 K CB 2.219 34.305 32.500 -0.690 0.000 1.330 138 K HN -0.229 nan 8.250 nan 0.000 0.432 139 V N 3.438 123.202 119.914 -0.250 0.000 2.350 139 V HA 0.241 4.361 4.120 -0.000 0.000 0.276 139 V C -0.585 175.435 176.094 -0.122 0.000 1.028 139 V CA -0.468 61.739 62.300 -0.155 0.000 0.860 139 V CB 1.304 33.052 31.823 -0.124 0.000 0.990 139 V HN 0.715 nan 8.190 nan 0.000 0.453 140 D N 4.373 124.726 120.400 -0.079 0.000 2.441 140 D HA 0.293 4.933 4.640 -0.000 0.000 0.231 140 D C 0.755 177.041 176.300 -0.024 0.000 1.073 140 D CA -0.427 53.542 54.000 -0.051 0.000 0.850 140 D CB 1.554 42.336 40.800 -0.030 0.000 1.062 140 D HN 0.450 nan 8.370 nan 0.000 0.524 141 K N 0.931 121.317 120.400 -0.025 0.000 2.031 141 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 141 K C 2.063 178.665 176.600 0.004 0.000 1.049 141 K CA 1.174 57.455 56.287 -0.010 0.000 0.939 141 K CB 0.068 32.559 32.500 -0.015 0.000 0.717 141 K HN 0.360 nan 8.250 nan 0.000 0.438 142 S N 1.507 117.208 115.700 0.002 0.000 2.382 142 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 142 S C 1.736 176.350 174.600 0.023 0.000 1.027 142 S CA 1.068 59.274 58.200 0.010 0.000 0.991 142 S CB -0.126 63.079 63.200 0.007 0.000 0.823 142 S HN 0.183 nan 8.310 nan 0.000 0.469 143 K N 0.855 121.272 120.400 0.028 0.000 2.404 143 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 143 K C -0.361 176.279 176.600 0.068 0.000 1.023 143 K CA -0.141 56.176 56.287 0.050 0.000 1.094 143 K CB 0.019 32.552 32.500 0.055 0.000 0.841 143 K HN 0.269 nan 8.250 nan 0.000 0.523 144 K N 2.278 122.709 120.400 0.051 0.000 3.730 144 K HA -0.216 4.104 4.320 -0.000 0.000 0.276 144 K C -0.858 175.792 176.600 0.084 0.000 0.904 144 K CA 1.111 57.435 56.287 0.062 0.000 0.741 144 K CB -1.393 31.149 32.500 0.071 0.000 1.542 144 K HN 0.552 nan 8.250 nan 0.000 0.446 145 E N -0.243 119.983 120.200 0.043 0.000 2.375 145 E HA 0.515 4.865 4.350 -0.000 0.000 0.280 145 E C -0.878 175.715 176.600 -0.013 0.000 0.972 145 E CA -1.060 55.343 56.400 0.004 0.000 0.782 145 E CB 1.436 31.108 29.700 -0.047 0.000 1.229 145 E HN 0.131 nan 8.360 nan 0.000 0.439 146 I N 2.620 123.189 120.570 -0.002 0.000 2.378 146 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 146 I C -0.456 175.686 176.117 0.042 0.000 0.992 146 I CA -0.914 60.383 61.300 -0.005 0.000 1.154 146 I CB 1.356 39.382 38.000 0.043 0.000 1.315 146 I HN 0.444 nan 8.210 nan 0.000 0.448 147 I N 6.126 126.674 120.570 -0.036 0.000 2.354 147 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 147 I C -0.794 175.303 176.117 -0.033 0.000 0.989 147 I CA -0.410 60.912 61.300 0.036 0.000 1.188 147 I CB 1.099 39.110 38.000 0.018 0.000 1.342 147 I HN 0.313 nan 8.210 nan 0.000 0.457 148 F N 5.413 125.384 119.950 0.036 0.000 2.458 148 F HA 0.534 5.061 4.527 -0.000 0.000 0.330 148 F C -0.254 175.720 175.800 0.289 0.000 1.082 148 F CA -0.511 57.573 58.000 0.141 0.000 0.995 148 F CB 1.276 40.375 39.000 0.164 0.000 1.170 148 F HN 0.141 nan 8.300 nan 0.000 0.478 149 F N 1.070 121.324 119.950 0.507 0.000 2.458 149 F HA 0.331 4.858 4.527 -0.000 0.000 0.336 149 F C 0.296 176.316 175.800 0.365 0.000 1.114 149 F CA -1.520 56.693 58.000 0.356 0.000 0.987 149 F CB 1.398 40.492 39.000 0.158 0.000 1.130 149 F HN 0.401 nan 8.300 nan 0.000 0.458 150 Q N 1.843 121.889 119.800 0.410 0.000 2.315 150 Q HA 0.231 4.571 4.340 -0.000 0.000 0.289 150 Q C 0.117 176.136 176.000 0.032 0.000 1.044 150 Q CA 0.134 55.892 55.803 -0.074 0.000 0.920 150 Q CB 0.755 29.373 28.738 -0.200 0.000 1.214 150 Q HN 0.842 nan 8.270 nan 0.000 0.392 151 T N 1.074 115.589 114.554 -0.065 0.000 2.910 151 T HA 0.443 4.793 4.350 -0.000 0.000 0.279 151 T C -1.240 173.416 174.700 -0.073 0.000 0.989 151 T CA -0.626 61.450 62.100 -0.040 0.000 0.968 151 T CB 0.921 69.722 68.868 -0.111 0.000 1.135 151 T HN 0.596 nan 8.240 nan 0.000 0.562 152 Y N 0.129 120.317 120.300 -0.186 0.000 2.332 152 Y HA 0.350 4.900 4.550 -0.000 0.000 0.325 152 Y C -0.038 175.778 175.900 -0.140 0.000 1.054 152 Y CA -0.740 57.156 58.100 -0.341 0.000 1.119 152 Y CB 0.885 39.040 38.460 -0.507 0.000 1.168 152 Y HN 1.038 nan 8.280 nan 0.000 0.439 153 E N 4.251 124.027 120.200 -0.707 0.000 2.328 153 E HA -0.300 4.050 4.350 -0.000 0.000 0.233 153 E C 1.136 177.518 176.600 -0.365 0.000 1.219 153 E CA 1.040 57.151 56.400 -0.481 0.000 0.717 153 E CB -1.334 28.131 29.700 -0.391 0.000 1.210 153 E HN 1.289 nan 8.360 nan 0.000 0.381 154 G N -0.408 108.199 108.800 -0.320 0.000 2.253 154 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 154 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 154 G C 0.133 174.828 174.900 -0.343 0.000 0.998 154 G CA 0.505 45.400 45.100 -0.342 0.000 0.621 154 G HN 0.504 nan 8.290 nan 0.000 0.524 155 H N -0.346 118.736 119.070 0.020 0.000 2.481 155 H HA 0.438 4.994 4.556 -0.000 0.000 0.339 155 H C 0.233 175.574 175.328 0.022 0.000 1.131 155 H CA -0.586 55.518 56.048 0.093 0.000 1.301 155 H CB 0.428 30.410 29.762 0.365 0.000 1.476 155 H HN 0.282 nan 8.280 nan 0.000 0.529 156 Y N 1.091 121.387 120.300 -0.006 0.000 2.597 156 Y HA -0.007 4.543 4.550 -0.000 0.000 0.336 156 Y C 1.198 176.903 175.900 -0.324 0.000 1.216 156 Y CA -0.038 57.886 58.100 -0.295 0.000 1.463 156 Y CB 0.424 38.368 38.460 -0.860 0.000 1.303 156 Y HN 0.406 nan 8.280 nan 0.000 0.576 157 I N 5.344 125.894 120.570 -0.033 0.000 2.241 157 I HA 0.054 4.223 4.170 -0.000 0.000 0.294 157 I C -0.684 175.192 176.117 -0.401 0.000 1.145 157 I CA -0.321 60.916 61.300 -0.104 0.000 1.261 157 I CB -0.500 37.473 38.000 -0.045 0.000 1.475 157 I HN 0.504 nan 8.210 nan 0.000 0.533 158 Y N 5.264 125.391 120.300 -0.289 0.000 2.717 158 Y HA 0.049 4.599 4.550 -0.000 0.000 0.330 158 Y C 0.818 176.307 175.900 -0.684 0.000 1.217 158 Y CA 0.339 58.083 58.100 -0.593 0.000 1.506 158 Y CB 0.355 38.620 38.460 -0.324 0.000 1.268 158 Y HN 0.529 nan 8.280 nan 0.000 0.561 159 Q N 1.942 121.205 119.800 -0.895 0.000 2.615 159 Q HA 0.465 4.804 4.340 -0.000 0.000 0.298 159 Q C -1.336 174.513 176.000 -0.251 0.000 1.023 159 Q CA -1.477 53.995 55.803 -0.551 0.000 0.768 159 Q CB 2.128 30.491 28.738 -0.624 0.000 1.500 159 Q HN 0.481 nan 8.270 nan 0.000 0.441 160 K N 1.198 121.544 120.400 -0.089 0.000 2.201 160 K HA 0.194 4.514 4.320 -0.000 0.000 0.278 160 K C 0.393 177.056 176.600 0.104 0.000 1.027 160 K CA -0.030 56.276 56.287 0.032 0.000 0.909 160 K CB 0.941 33.458 32.500 0.028 0.000 1.062 160 K HN 0.710 nan 8.250 nan 0.000 0.465 161 T N -1.252 113.410 114.554 0.180 0.000 3.219 161 T HA 0.004 4.354 4.350 -0.000 0.000 0.249 161 T C 0.619 175.400 174.700 0.134 0.000 1.099 161 T CA -0.001 62.219 62.100 0.199 0.000 0.988 161 T CB -0.065 68.948 68.868 0.242 0.000 0.999 161 T HN 0.362 nan 8.240 nan 0.000 0.550 162 D N 3.053 123.515 120.400 0.103 0.000 2.120 162 D HA -0.043 4.597 4.640 -0.000 0.000 0.191 162 D C 1.125 177.472 176.300 0.079 0.000 0.994 162 D CA 1.483 55.531 54.000 0.080 0.000 0.838 162 D CB -0.066 40.771 40.800 0.062 0.000 0.976 162 D HN 0.845 nan 8.370 nan 0.000 0.447 163 N N -2.065 116.680 118.700 0.075 0.000 2.853 163 N HA 0.208 4.948 4.740 -0.000 0.000 0.258 163 N C -2.643 172.911 175.510 0.073 0.000 1.444 163 N CA -1.212 51.881 53.050 0.071 0.000 0.837 163 N CB 2.237 40.758 38.487 0.056 0.000 1.489 163 N HN -0.321 nan 8.380 nan 0.000 0.529 164 P HA -0.163 nan 4.420 nan 0.000 0.216 164 P C 1.298 178.635 177.300 0.061 0.000 1.157 164 P CA 1.660 64.804 63.100 0.072 0.000 0.880 164 P CB 0.042 31.781 31.700 0.065 0.000 0.791 165 S N -0.818 114.912 115.700 0.050 0.000 2.390 165 S HA -0.187 4.283 4.470 -0.000 0.000 0.234 165 S C 1.145 175.767 174.600 0.036 0.000 1.063 165 S CA 1.339 59.562 58.200 0.040 0.000 1.108 165 S CB -1.126 62.094 63.200 0.034 0.000 0.975 165 S HN 0.277 nan 8.310 nan 0.000 0.442 169 G N 2.766 111.628 108.800 0.103 0.000 4.485 169 G HA2 0.553 4.513 3.960 -0.000 0.000 0.238 169 G HA3 0.553 4.513 3.960 -0.000 0.000 0.238 169 G C -0.974 174.140 174.900 0.355 0.000 1.216 169 G CA -0.174 45.041 45.100 0.191 0.000 0.611 169 G HN 0.258 nan 8.290 nan 0.000 0.422 170 Q N -0.490 119.556 119.800 0.410 0.000 2.496 170 Q HA 0.784 5.124 4.340 -0.000 0.000 0.286 170 Q C -1.218 174.984 176.000 0.336 0.000 1.103 170 Q CA -1.188 54.906 55.803 0.484 0.000 0.813 170 Q CB 3.443 32.424 28.738 0.406 0.000 1.444 170 Q HN 0.099 nan 8.270 nan 0.000 0.443 171 V N 1.204 121.254 119.914 0.226 0.000 2.577 171 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 171 V C -1.058 175.122 176.094 0.142 0.000 1.042 171 V CA -0.690 61.616 62.300 0.009 0.000 0.872 171 V CB 2.044 33.619 31.823 -0.414 0.000 0.998 171 V HN 0.501 nan 8.190 nan 0.000 0.423 172 V N 6.447 126.418 119.914 0.096 0.000 2.350 172 V HA 0.444 4.564 4.120 -0.000 0.000 0.285 172 V C -0.052 175.987 176.094 -0.092 0.000 1.014 172 V CA -0.457 61.854 62.300 0.017 0.000 0.831 172 V CB 1.505 33.306 31.823 -0.038 0.000 1.000 172 V HN 0.641 nan 8.190 nan 0.000 0.433 173 L N 5.186 126.398 121.223 -0.018 0.000 2.349 173 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 173 L C 0.034 176.823 176.870 -0.136 0.000 1.115 173 L CA -0.315 54.536 54.840 0.018 0.000 0.820 173 L CB 0.399 42.538 42.059 0.132 0.000 1.135 173 L HN 0.567 nan 8.230 nan 0.000 0.445 174 H N 4.789 123.956 119.070 0.160 0.000 2.511 174 H HA 0.496 5.052 4.556 -0.000 0.000 0.328 174 H C -0.505 174.889 175.328 0.109 0.000 1.044 174 H CA -0.467 55.648 56.048 0.111 0.000 1.212 174 H CB 1.567 31.378 29.762 0.081 0.000 1.428 174 H HN 0.377 nan 8.280 nan 0.000 0.483 175 L N 2.597 123.932 121.223 0.186 0.000 2.330 175 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 175 L C 0.309 177.240 176.870 0.103 0.000 1.013 175 L CA -0.908 54.008 54.840 0.128 0.000 0.816 175 L CB 1.580 43.690 42.059 0.087 0.000 1.287 175 L HN 0.451 nan 8.230 nan 0.000 0.435 176 N N -0.173 118.574 118.700 0.079 0.000 2.308 176 N HA 0.698 5.438 4.740 -0.000 0.000 0.283 176 N C -0.230 175.305 175.510 0.042 0.000 1.105 176 N CA 0.745 53.828 53.050 0.055 0.000 0.840 176 N CB 2.426 40.941 38.487 0.048 0.000 1.633 176 N HN 0.873 nan 8.380 nan 0.000 0.476 177 G N 2.604 111.423 108.800 0.032 0.000 2.964 177 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.229 177 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.229 177 G C -1.103 173.808 174.900 0.019 0.000 1.395 177 G CA -0.495 44.619 45.100 0.023 0.000 1.060 177 G HN 0.549 nan 8.290 nan 0.000 0.568 178 K N 2.343 122.753 120.400 0.016 0.000 2.319 178 K HA 0.343 4.663 4.320 -0.000 0.000 0.237 178 K C 0.330 176.938 176.600 0.014 0.000 1.113 178 K CA -0.105 56.190 56.287 0.012 0.000 1.072 178 K CB -0.161 32.344 32.500 0.008 0.000 1.734 178 K HN 0.501 nan 8.250 nan 0.000 0.429 179 N N 1.594 120.306 118.700 0.019 0.000 2.708 179 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 179 N C -0.847 174.679 175.510 0.026 0.000 1.123 179 N CA 1.131 54.195 53.050 0.022 0.000 0.739 179 N CB -0.697 37.798 38.487 0.013 0.000 1.113 179 N HN 0.643 nan 8.380 nan 0.000 0.561 180 E N 0.470 120.688 120.200 0.031 0.000 2.283 180 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 180 E C 0.127 176.764 176.600 0.062 0.000 1.027 180 E CA -0.499 55.920 56.400 0.031 0.000 0.843 180 E CB 1.656 31.372 29.700 0.028 0.000 1.062 180 E HN -0.085 nan 8.360 nan 0.000 0.401 181 V N 4.166 124.118 119.914 0.063 0.000 2.432 181 V HA -0.018 4.102 4.120 -0.000 0.000 0.271 181 V C 0.975 177.211 176.094 0.236 0.000 1.046 181 V CA 0.032 62.416 62.300 0.140 0.000 0.945 181 V CB 1.154 33.046 31.823 0.115 0.000 0.992 181 V HN 0.602 nan 8.190 nan 0.000 0.471 182 V N 3.465 123.538 119.914 0.265 0.000 2.795 182 V HA 0.153 4.273 4.120 -0.000 0.000 0.243 182 V C 0.828 177.097 176.094 0.290 0.000 1.069 182 V CA 1.247 63.699 62.300 0.253 0.000 1.089 182 V CB 0.449 32.359 31.823 0.145 0.000 0.756 182 V HN 0.956 nan 8.190 nan 0.000 0.471 183 S N -0.522 115.351 115.700 0.288 0.000 2.655 183 S HA 0.684 5.154 4.470 -0.000 0.000 0.266 183 S C -1.372 173.407 174.600 0.299 0.000 1.149 183 S CA -0.549 57.722 58.200 0.117 0.000 0.818 183 S CB 1.915 65.102 63.200 -0.020 0.000 1.130 183 S HN 0.563 nan 8.310 nan 0.000 0.476 184 Y N -1.018 119.295 120.300 0.021 0.000 2.638 184 Y HA 0.826 5.376 4.550 -0.000 0.000 0.335 184 Y C -2.037 173.877 175.900 0.023 0.000 1.155 184 Y CA -1.046 57.082 58.100 0.046 0.000 1.046 184 Y CB 0.754 39.181 38.460 -0.055 0.000 1.303 184 Y HN 0.566 nan 8.280 nan 0.000 0.460 185 D N 1.839 122.344 120.400 0.176 0.000 2.256 185 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 185 D C -1.381 175.019 176.300 0.167 0.000 1.042 185 D CA -0.400 53.653 54.000 0.088 0.000 0.841 185 D CB 2.253 43.136 40.800 0.139 0.000 1.223 185 D HN 0.667 nan 8.370 nan 0.000 0.470 186 Q N 0.831 120.689 119.800 0.095 0.000 2.305 186 Q HA 0.539 4.879 4.340 -0.000 0.000 0.271 186 Q C -1.399 174.707 176.000 0.177 0.000 1.046 186 Q CA -0.668 55.217 55.803 0.136 0.000 0.798 186 Q CB 1.861 30.693 28.738 0.157 0.000 1.286 186 Q HN 0.589 nan 8.270 nan 0.000 0.435 187 T N -0.303 114.414 114.554 0.270 0.000 2.906 187 T HA 0.787 5.137 4.350 -0.000 0.000 0.295 187 T C -0.675 174.262 174.700 0.394 0.000 1.061 187 T CA -0.583 61.719 62.100 0.336 0.000 1.000 187 T CB 2.009 71.012 68.868 0.226 0.000 1.103 187 T HN 0.426 nan 8.240 nan 0.000 0.486 188 T N 2.283 117.031 114.554 0.323 0.000 2.952 188 T HA 0.559 4.909 4.350 -0.000 0.000 0.305 188 T C -0.620 174.119 174.700 0.064 0.000 1.064 188 T CA -0.776 61.472 62.100 0.247 0.000 1.008 188 T CB 1.196 70.219 68.868 0.258 0.000 1.078 188 T HN 0.648 nan 8.240 nan 0.000 0.459 189 L N 2.887 124.132 121.223 0.037 0.000 2.322 189 L HA 0.725 5.064 4.340 -0.000 0.000 0.279 189 L C 0.344 177.178 176.870 -0.059 0.000 1.036 189 L CA -0.675 54.100 54.840 -0.109 0.000 0.807 189 L CB 1.291 43.239 42.059 -0.185 0.000 1.226 189 L HN 0.818 nan 8.230 nan 0.000 0.433 190 E N -0.273 119.791 120.200 -0.227 0.000 2.449 190 E HA 0.483 4.833 4.350 -0.000 0.000 0.278 190 E C -1.042 175.438 176.600 -0.200 0.000 0.992 190 E CA -1.074 55.284 56.400 -0.070 0.000 0.807 190 E CB 1.588 31.260 29.700 -0.047 0.000 1.350 190 E HN 0.426 nan 8.360 nan 0.000 0.462 191 T N 0.348 114.903 114.554 0.002 0.000 3.655 191 T HA -0.198 4.152 4.350 -0.000 0.000 0.396 191 T C -0.629 174.021 174.700 -0.082 0.000 0.764 191 T CA 0.594 62.681 62.100 -0.021 0.000 2.058 191 T CB -1.993 66.828 68.868 -0.078 0.000 1.737 191 T HN 0.353 nan 8.240 nan 0.000 0.746 192 F N 1.857 121.778 119.950 -0.048 0.000 2.456 192 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 192 F C 1.269 177.032 175.800 -0.062 0.000 1.095 192 F CA -0.374 57.583 58.000 -0.071 0.000 1.216 192 F CB 0.837 39.846 39.000 0.014 0.000 1.125 192 F HN 0.145 nan 8.300 nan 0.000 0.549 193 K N 3.605 124.026 120.400 0.035 0.000 2.463 193 K HA 0.333 4.653 4.320 -0.000 0.000 0.255 193 K C -1.122 175.474 176.600 -0.006 0.000 0.942 193 K CA -0.854 55.438 56.287 0.009 0.000 0.814 193 K CB 1.814 34.302 32.500 -0.021 0.000 1.122 193 K HN 0.556 nan 8.250 nan 0.000 0.425 194 Q N 3.299 123.096 119.800 -0.005 0.000 2.402 194 Q HA 0.124 4.464 4.340 -0.000 0.000 0.238 194 Q C 1.019 177.081 176.000 0.103 0.000 1.126 194 Q CA -0.157 55.651 55.803 0.008 0.000 0.904 194 Q CB 0.155 28.765 28.738 -0.213 0.000 1.357 194 Q HN 0.739 nan 8.270 nan 0.000 0.491 195 I N -0.711 119.917 120.570 0.096 0.000 2.585 195 I HA 0.033 4.203 4.170 -0.000 0.000 0.254 195 I C 0.565 176.746 176.117 0.107 0.000 1.129 195 I CA 0.611 61.958 61.300 0.078 0.000 1.455 195 I CB 0.377 38.397 38.000 0.033 0.000 1.111 195 I HN 0.372 nan 8.210 nan 0.000 0.433 196 Q N 2.255 122.137 119.800 0.137 0.000 2.269 196 Q HA 0.319 4.659 4.340 -0.000 0.000 0.263 196 Q C -1.097 174.940 176.000 0.061 0.000 0.983 196 Q CA -0.676 55.180 55.803 0.089 0.000 0.777 196 Q CB 2.044 30.814 28.738 0.053 0.000 1.273 196 Q HN 0.243 nan 8.270 nan 0.000 0.440 197 K N 2.990 123.368 120.400 -0.036 0.000 2.218 197 K HA 0.277 4.597 4.320 -0.000 0.000 0.276 197 K C -0.802 175.699 176.600 -0.165 0.000 1.022 197 K CA 0.133 56.245 56.287 -0.292 0.000 0.946 197 K CB 0.838 33.118 32.500 -0.366 0.000 1.000 197 K HN 0.572 nan 8.250 nan 0.000 0.468 198 E N 1.257 121.350 120.200 -0.178 0.000 2.413 198 E HA 0.117 4.467 4.350 -0.000 0.000 0.277 198 E C -1.502 175.051 176.600 -0.078 0.000 0.958 198 E CA -0.765 55.584 56.400 -0.085 0.000 0.779 198 E CB 2.182 31.861 29.700 -0.036 0.000 1.278 198 E HN 0.471 nan 8.360 nan 0.000 0.456 199 S N 1.185 116.861 115.700 -0.040 0.000 2.537 199 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 199 S C -0.259 174.352 174.600 0.018 0.000 1.272 199 S CA -0.520 57.670 58.200 -0.017 0.000 1.050 199 S CB 0.267 63.461 63.200 -0.011 0.000 0.961 199 S HN 0.252 nan 8.310 nan 0.000 0.496 200 L N 5.152 126.407 121.223 0.053 0.000 2.343 200 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 200 L C 0.574 177.547 176.870 0.173 0.000 1.056 200 L CA -0.928 53.982 54.840 0.117 0.000 0.804 200 L CB 1.207 43.356 42.059 0.150 0.000 1.203 200 L HN 0.666 nan 8.230 nan 0.000 0.440 201 I N -0.826 119.881 120.570 0.229 0.000 2.779 201 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 201 I C 0.653 176.952 176.117 0.304 0.000 1.134 201 I CA -0.406 61.023 61.300 0.215 0.000 1.398 201 I CB 1.212 39.325 38.000 0.188 0.000 1.404 201 I HN 0.703 nan 8.210 nan 0.000 0.587 202 T N 1.836 116.464 114.554 0.123 0.000 2.849 202 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 202 T C 0.262 174.806 174.700 -0.259 0.000 1.004 202 T CA -0.638 61.472 62.100 0.017 0.000 1.021 202 T CB 0.855 69.702 68.868 -0.035 0.000 1.013 202 T HN 0.763 nan 8.240 nan 0.000 0.527 206 A N 1.717 124.474 122.820 -0.106 0.000 1.908 206 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 206 A C 2.338 179.880 177.584 -0.069 0.000 1.181 206 A CA 1.998 54.001 52.037 -0.058 0.000 0.627 206 A CB -0.730 18.203 19.000 -0.111 0.000 0.818 206 A HN 0.149 nan 8.150 nan 0.000 0.445 207 V N 0.026 119.867 119.914 -0.122 0.000 2.295 207 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 207 V C 2.374 178.434 176.094 -0.056 0.000 1.049 207 V CA 2.264 64.506 62.300 -0.095 0.000 1.024 207 V CB -0.887 30.864 31.823 -0.121 0.000 0.648 207 V HN 0.639 nan 8.190 nan 0.000 0.447 208 E N -0.320 119.836 120.200 -0.074 0.000 2.153 208 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 208 E C 2.099 178.753 176.600 0.090 0.000 0.988 208 E CA 1.028 57.428 56.400 0.000 0.000 0.811 208 E CB -0.162 29.505 29.700 -0.055 0.000 0.746 208 E HN 0.367 nan 8.360 nan 0.000 0.466 209 L N 0.702 121.956 121.223 0.052 0.000 2.093 209 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 209 L C 2.005 178.929 176.870 0.090 0.000 1.085 209 L CA 1.325 56.232 54.840 0.112 0.000 0.755 209 L CB -0.163 41.941 42.059 0.076 0.000 0.904 209 L HN 0.130 nan 8.230 nan 0.000 0.435 210 L N -2.361 118.853 121.223 -0.015 0.000 2.027 210 L HA -0.253 4.087 4.340 -0.000 0.000 0.206 210 L C 2.466 179.289 176.870 -0.078 0.000 1.074 210 L CA 1.386 56.137 54.840 -0.149 0.000 0.745 210 L CB -0.748 41.112 42.059 -0.333 0.000 0.898 210 L HN 0.292 nan 8.230 nan 0.000 0.433 211 Y N -0.104 120.138 120.300 -0.095 0.000 2.128 211 Y HA -0.391 4.159 4.550 -0.000 0.000 0.284 211 Y C 2.671 178.571 175.900 -0.001 0.000 1.154 211 Y CA 1.817 59.885 58.100 -0.052 0.000 1.149 211 Y CB -0.750 37.697 38.460 -0.022 0.000 0.976 211 Y HN 0.205 nan 8.280 nan 0.000 0.505 212 Y N 1.470 121.704 120.300 -0.110 0.000 2.081 212 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 212 Y C 1.860 177.645 175.900 -0.191 0.000 1.163 212 Y CA 2.427 60.428 58.100 -0.164 0.000 1.135 212 Y CB -0.907 37.522 38.460 -0.051 0.000 0.970 212 Y HN 0.307 nan 8.280 nan 0.000 0.498 213 Q N 0.856 120.453 119.800 -0.338 0.000 2.307 213 Q HA -0.011 4.329 4.340 -0.000 0.000 0.216 213 Q C -0.148 175.681 176.000 -0.284 0.000 0.931 213 Q CA 0.566 56.129 55.803 -0.401 0.000 0.953 213 Q CB -0.407 28.187 28.738 -0.240 0.000 1.006 213 Q HN 0.570 nan 8.270 nan 0.000 0.472 214 N N -0.132 118.385 118.700 -0.304 0.000 2.782 214 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 214 N C 0.571 175.987 175.510 -0.156 0.000 1.101 214 N CA 0.731 53.636 53.050 -0.243 0.000 0.764 214 N CB -0.573 37.794 38.487 -0.201 0.000 1.122 214 N HN 0.309 nan 8.380 nan 0.000 0.561 215 Q N -0.386 119.312 119.800 -0.170 0.000 2.212 215 Q HA 0.176 4.516 4.340 -0.000 0.000 0.199 215 Q C 0.662 176.614 176.000 -0.080 0.000 0.950 215 Q CA 0.687 56.402 55.803 -0.147 0.000 0.863 215 Q CB 0.387 28.871 28.738 -0.424 0.000 0.944 215 Q HN 0.535 nan 8.270 nan 0.000 0.465 216 L N 1.940 123.125 121.223 -0.063 0.000 2.349 216 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 216 L C 0.337 177.221 176.870 0.023 0.000 1.115 216 L CA -0.119 54.738 54.840 0.028 0.000 0.820 216 L CB 0.668 42.808 42.059 0.135 0.000 1.135 216 L HN -0.142 nan 8.230 nan 0.000 0.445 217 K N 2.150 122.517 120.400 -0.055 0.000 2.095 217 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 217 K C -0.399 176.216 176.600 0.025 0.000 0.977 217 K CA -0.861 55.375 56.287 -0.086 0.000 0.900 217 K CB 1.351 33.653 32.500 -0.331 0.000 1.060 217 K HN 0.492 nan 8.250 nan 0.000 0.449 218 E N 0.986 121.235 120.200 0.080 0.000 2.467 218 E HA -0.131 4.219 4.350 -0.000 0.000 0.264 218 E C -0.655 176.098 176.600 0.256 0.000 1.020 218 E CA 0.703 57.194 56.400 0.150 0.000 0.945 218 E CB 0.017 29.854 29.700 0.227 0.000 0.942 218 E HN 0.479 nan 8.360 nan 0.000 0.449 219 Y N -0.970 119.370 120.300 0.068 0.000 4.079 219 Y HA -0.302 4.248 4.550 -0.000 0.000 0.223 219 Y C 0.616 176.564 175.900 0.080 0.000 1.155 219 Y CA 0.722 58.858 58.100 0.060 0.000 1.805 219 Y CB -2.248 36.222 38.460 0.017 0.000 1.571 219 Y HN 0.447 nan 8.280 nan 0.000 0.654 220 S N -1.642 114.162 115.700 0.173 0.000 2.693 220 S HA 0.850 5.320 4.470 -0.000 0.000 0.276 220 S C 0.203 174.875 174.600 0.121 0.000 1.192 220 S CA -0.287 58.022 58.200 0.182 0.000 0.994 220 S CB 2.687 65.982 63.200 0.159 0.000 1.012 220 S HN 0.156 nan 8.310 nan 0.000 0.550 221 T N 0.810 115.440 114.554 0.126 0.000 2.952 221 T HA 0.415 4.765 4.350 -0.000 0.000 0.305 221 T C -1.003 173.747 174.700 0.085 0.000 1.064 221 T CA -0.614 61.534 62.100 0.080 0.000 1.008 221 T CB 1.479 70.385 68.868 0.064 0.000 1.078 221 T HN 0.532 nan 8.240 nan 0.000 0.459 222 V N 5.034 124.993 119.914 0.074 0.000 2.372 222 V HA 0.222 4.342 4.120 -0.000 0.000 0.261 222 V C 1.439 177.570 176.094 0.062 0.000 1.055 222 V CA -0.313 62.034 62.300 0.079 0.000 0.930 222 V CB 0.783 32.657 31.823 0.085 0.000 1.031 222 V HN 0.760 nan 8.190 nan 0.000 0.479 223 K N 2.738 123.172 120.400 0.056 0.000 1.975 223 K HA 0.016 4.336 4.320 -0.000 0.000 0.210 223 K C 1.023 177.665 176.600 0.070 0.000 1.041 223 K CA 1.361 57.678 56.287 0.051 0.000 0.942 223 K CB 0.114 32.635 32.500 0.034 0.000 0.729 223 K HN 0.774 nan 8.250 nan 0.000 0.439 224 S N -1.483 114.272 115.700 0.090 0.000 2.634 224 S HA 0.393 4.863 4.470 -0.000 0.000 0.296 224 S C -0.780 173.904 174.600 0.140 0.000 1.104 224 S CA -0.995 57.280 58.200 0.125 0.000 0.920 224 S CB 2.112 65.410 63.200 0.164 0.000 1.111 224 S HN 0.315 nan 8.310 nan 0.000 0.493 225 C N 2.988 122.385 119.300 0.162 0.000 2.949 225 C HA 0.580 5.040 4.460 -0.000 0.000 0.306 225 C C -0.938 174.265 174.990 0.356 0.000 1.045 225 C CA -0.583 58.546 59.018 0.184 0.000 1.414 225 C CB -0.573 27.162 27.740 -0.008 0.000 1.854 225 C HN 0.860 nan 8.230 nan 0.000 0.487 226 K N 3.340 124.013 120.400 0.455 0.000 2.110 226 K HA 0.409 4.729 4.320 -0.000 0.000 0.263 226 K C -0.607 176.382 176.600 0.648 0.000 0.975 226 K CA -0.293 56.323 56.287 0.550 0.000 0.895 226 K CB 1.899 34.724 32.500 0.541 0.000 1.060 226 K HN 0.653 nan 8.250 nan 0.000 0.448 227 F N 0.265 120.428 119.950 0.355 0.000 2.371 227 F HA 0.524 5.051 4.527 -0.000 0.000 0.329 227 F C 0.617 176.407 175.800 -0.018 0.000 1.107 227 F CA 0.713 58.647 58.000 -0.111 0.000 1.137 227 F CB 1.248 39.984 39.000 -0.440 0.000 1.214 227 F HN 0.675 nan 8.300 nan 0.000 0.536 228 G N 2.454 110.684 108.800 -0.951 0.000 2.428 228 G HA2 0.344 4.304 3.960 -0.000 0.000 0.305 228 G HA3 0.344 4.304 3.960 -0.000 0.000 0.305 228 G C -2.341 172.010 174.900 -0.915 0.000 1.260 228 G CA -0.758 44.055 45.100 -0.479 0.000 0.853 228 G HN 0.562 nan 8.290 nan 0.000 0.480 229 Y N -1.270 118.944 120.300 -0.144 0.000 2.605 229 Y HA 0.745 5.295 4.550 -0.000 0.000 0.343 229 Y C 0.392 176.257 175.900 -0.057 0.000 1.036 229 Y CA -0.684 57.331 58.100 -0.142 0.000 1.065 229 Y CB 2.433 40.818 38.460 -0.125 0.000 1.288 229 Y HN 0.758 nan 8.280 nan 0.000 0.481 230 V N -1.241 118.713 119.914 0.066 0.000 3.130 230 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 230 V C -0.703 175.376 176.094 -0.025 0.000 1.158 230 V CA -1.481 60.821 62.300 0.003 0.000 1.029 230 V CB 1.444 33.259 31.823 -0.013 0.000 1.057 230 V HN 0.996 nan 8.190 nan 0.000 0.436 231 A N 1.145 123.930 122.820 -0.059 0.000 2.404 231 A HA 0.436 4.756 4.320 -0.000 0.000 0.273 231 A C 0.733 178.282 177.584 -0.059 0.000 1.144 231 A CA 0.016 52.001 52.037 -0.086 0.000 0.806 231 A CB 0.679 19.628 19.000 -0.085 0.000 1.080 231 A HN 1.029 nan 8.150 nan 0.000 0.509 232 Q N 1.027 120.769 119.800 -0.098 0.000 2.008 232 Q HA 0.067 4.407 4.340 -0.000 0.000 0.196 232 Q C -0.385 175.694 176.000 0.132 0.000 0.973 232 Q CA 1.724 57.529 55.803 0.003 0.000 0.826 232 Q CB 0.038 28.753 28.738 -0.039 0.000 0.894 232 Q HN 0.910 nan 8.270 nan 0.000 0.439 233 Y N -3.233 117.052 120.300 -0.024 0.000 2.689 233 Y HA 0.655 5.205 4.550 -0.000 0.000 0.333 233 Y C -2.902 172.978 175.900 -0.033 0.000 1.208 233 Y CA -2.946 55.139 58.100 -0.024 0.000 1.055 233 Y CB 0.676 39.125 38.460 -0.019 0.000 1.304 233 Y HN -0.131 nan 8.280 nan 0.000 0.455 234 P HA 0.520 nan 4.420 nan 0.000 0.290 234 P C -1.390 175.986 177.300 0.126 0.000 1.283 234 P CA -0.528 62.603 63.100 0.051 0.000 0.869 234 P CB 2.451 34.170 31.700 0.032 0.000 1.100 235 L N 1.918 123.168 121.223 0.046 0.000 2.372 235 L HA 0.271 4.611 4.340 -0.000 0.000 0.274 235 L C 1.120 177.994 176.870 0.006 0.000 0.988 235 L CA -0.470 54.401 54.840 0.052 0.000 0.833 235 L CB 1.488 43.578 42.059 0.052 0.000 1.236 235 L HN 0.508 nan 8.230 nan 0.000 0.410 236 T N 1.222 115.780 114.554 0.008 0.000 5.690 236 T HA -0.412 3.938 4.350 -0.000 0.000 0.185 236 T C 1.164 175.851 174.700 -0.022 0.000 1.700 236 T CA 2.511 64.606 62.100 -0.008 0.000 1.180 236 T CB -0.709 68.151 68.868 -0.013 0.000 1.351 236 T HN 0.681 nan 8.240 nan 0.000 0.460 237 S N 1.432 117.109 115.700 -0.037 0.000 2.575 237 S HA 0.383 4.853 4.470 -0.000 0.000 0.237 237 S C -0.059 174.494 174.600 -0.078 0.000 0.975 237 S CA -0.024 58.144 58.200 -0.053 0.000 0.960 237 S CB 0.041 63.208 63.200 -0.055 0.000 0.822 237 S HN 0.569 nan 8.310 nan 0.000 0.472 238 T N 2.019 116.525 114.554 -0.080 0.000 2.907 238 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 238 T C -1.242 173.380 174.700 -0.130 0.000 1.043 238 T CA -0.639 61.390 62.100 -0.119 0.000 1.003 238 T CB 1.732 70.534 68.868 -0.111 0.000 1.084 238 T HN 0.116 nan 8.240 nan 0.000 0.483 239 Q N 1.338 121.026 119.800 -0.186 0.000 2.306 239 Q HA 0.609 4.949 4.340 -0.000 0.000 0.265 239 Q C -1.058 174.777 176.000 -0.276 0.000 1.022 239 Q CA -0.688 54.989 55.803 -0.210 0.000 0.853 239 Q CB 2.561 31.181 28.738 -0.197 0.000 1.327 239 Q HN 0.383 nan 8.270 nan 0.000 0.449 240 V N 3.793 123.490 119.914 -0.362 0.000 2.350 240 V HA 0.384 4.504 4.120 -0.000 0.000 0.285 240 V C -0.104 175.778 176.094 -0.352 0.000 1.014 240 V CA -0.437 61.606 62.300 -0.429 0.000 0.831 240 V CB 1.119 32.474 31.823 -0.780 0.000 1.000 240 V HN 0.554 nan 8.190 nan 0.000 0.433 241 L N 3.928 125.012 121.223 -0.232 0.000 2.375 241 L HA 0.950 5.290 4.340 -0.000 0.000 0.268 241 L C 0.312 177.157 176.870 -0.040 0.000 1.058 241 L CA -0.405 54.359 54.840 -0.126 0.000 0.803 241 L CB 1.678 43.660 42.059 -0.128 0.000 1.212 241 L HN 0.686 nan 8.230 nan 0.000 0.451 242 A N 1.984 124.828 122.820 0.040 0.000 2.539 242 A HA 0.845 5.165 4.320 -0.000 0.000 0.296 242 A C -2.786 174.794 177.584 -0.007 0.000 1.073 242 A CA -1.455 50.611 52.037 0.047 0.000 0.700 242 A CB 1.880 20.878 19.000 -0.004 0.000 1.296 242 A HN 0.376 nan 8.150 nan 0.000 0.405 243 P HA 0.454 nan 4.420 nan 0.000 0.279 243 P C -0.272 176.664 177.300 -0.606 0.000 1.239 243 P CA -0.054 62.629 63.100 -0.694 0.000 0.789 243 P CB 1.301 32.647 31.700 -0.589 0.000 0.933 244 V N -0.460 118.979 119.914 -0.792 0.000 3.155 244 V HA 0.680 4.800 4.120 -0.000 0.000 0.313 244 V C -1.400 174.311 176.094 -0.639 0.000 1.162 244 V CA -1.289 60.711 62.300 -0.500 0.000 1.048 244 V CB 2.028 33.716 31.823 -0.226 0.000 1.092 244 V HN 0.440 nan 8.190 nan 0.000 0.447 245 W N 0.507 121.733 121.300 -0.124 0.000 2.529 245 W HA 0.802 5.462 4.660 -0.000 0.000 0.321 245 W C -0.054 176.445 176.519 -0.033 0.000 1.047 245 W CA -0.498 56.827 57.345 -0.033 0.000 1.216 245 W CB 2.008 31.486 29.460 0.030 0.000 1.357 245 W HN 0.555 nan 8.180 nan 0.000 0.489 246 R N 4.076 124.737 120.500 0.267 0.000 2.272 246 R HA 0.482 4.822 4.340 -0.000 0.000 0.323 246 R C -1.160 175.281 176.300 0.236 0.000 1.002 246 R CA -0.431 55.724 56.100 0.092 0.000 0.900 246 R CB -0.127 30.055 30.300 -0.196 0.000 1.151 246 R HN 0.533 nan 8.270 nan 0.000 0.507 247 I N 2.904 123.621 120.570 0.245 0.000 2.392 247 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 247 I C -0.048 176.195 176.117 0.210 0.000 0.985 247 I CA -0.646 60.795 61.300 0.235 0.000 1.221 247 I CB 2.180 40.316 38.000 0.227 0.000 1.366 247 I HN 0.416 nan 8.210 nan 0.000 0.467 248 T N 5.678 120.307 114.554 0.125 0.000 2.772 248 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 248 T C -0.242 174.470 174.700 0.020 0.000 0.994 248 T CA -0.354 61.724 62.100 -0.037 0.000 0.951 248 T CB 1.403 70.222 68.868 -0.082 0.000 0.933 248 T HN 0.185 nan 8.240 nan 0.000 0.447 249 V N 4.492 124.428 119.914 0.038 0.000 2.581 249 V HA 0.631 4.751 4.120 -0.000 0.000 0.303 249 V C -0.157 175.984 176.094 0.079 0.000 1.041 249 V CA -0.895 61.481 62.300 0.127 0.000 0.907 249 V CB 1.888 33.882 31.823 0.285 0.000 0.994 249 V HN 0.964 nan 8.190 nan 0.000 0.442 250 E N 3.816 124.084 120.200 0.114 0.000 2.340 250 E HA 0.734 5.084 4.350 -0.000 0.000 0.273 250 E C -1.679 175.038 176.600 0.195 0.000 0.891 250 E CA -0.814 55.634 56.400 0.080 0.000 0.757 250 E CB 2.489 32.171 29.700 -0.031 0.000 1.231 250 E HN 0.666 nan 8.360 nan 0.000 0.439 251 Y N -1.129 119.188 120.300 0.029 0.000 2.715 251 Y HA 0.622 5.172 4.550 -0.000 0.000 0.331 251 Y C -0.839 175.078 175.900 0.028 0.000 1.197 251 Y CA -1.469 56.658 58.100 0.046 0.000 1.079 251 Y CB 1.012 39.514 38.460 0.070 0.000 1.298 251 Y HN 0.266 nan 8.280 nan 0.000 0.477 252 E N 1.619 121.902 120.200 0.137 0.000 2.231 252 E HA 0.490 4.840 4.350 -0.000 0.000 0.277 252 E C -1.192 175.444 176.600 0.060 0.000 0.999 252 E CA -0.698 55.715 56.400 0.020 0.000 0.827 252 E CB 2.350 32.068 29.700 0.029 0.000 1.101 252 E HN 0.677 nan 8.360 nan 0.000 0.393 261 T N 1.942 116.427 114.554 -0.115 0.000 3.186 261 T HA 0.377 4.727 4.350 -0.000 0.000 0.320 261 T C -1.081 173.482 174.700 -0.228 0.000 0.955 261 T CA -0.603 61.396 62.100 -0.169 0.000 1.030 261 T CB 0.982 69.785 68.868 -0.108 0.000 1.013 261 T HN 0.276 nan 8.240 nan 0.000 0.454 262 V N 3.527 123.187 119.914 -0.423 0.000 2.953 262 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 262 V C 0.088 175.978 176.094 -0.340 0.000 1.073 262 V CA -0.638 61.407 62.300 -0.425 0.000 1.064 262 V CB 1.394 32.816 31.823 -0.668 0.000 1.047 262 V HN 0.770 nan 8.190 nan 0.000 0.478 263 Q N 1.659 121.343 119.800 -0.193 0.000 2.304 263 Q HA 0.486 4.826 4.340 -0.000 0.000 0.270 263 Q C -1.229 174.644 176.000 -0.213 0.000 1.035 263 Q CA -0.484 55.197 55.803 -0.205 0.000 0.781 263 Q CB 2.844 31.435 28.738 -0.245 0.000 1.261 263 Q HN 0.719 nan 8.270 nan 0.000 0.444 264 E N 1.548 121.618 120.200 -0.218 0.000 2.191 264 E HA 0.411 4.761 4.350 -0.000 0.000 0.274 264 E C -1.352 174.877 176.600 -0.618 0.000 0.948 264 E CA -0.531 55.694 56.400 -0.291 0.000 0.802 264 E CB 1.353 30.945 29.700 -0.181 0.000 1.137 264 E HN 0.372 nan 8.360 nan 0.000 0.397 265 Y N 1.320 121.365 120.300 -0.426 0.000 2.393 265 Y HA 0.454 5.004 4.550 -0.000 0.000 0.341 265 Y C -0.618 174.930 175.900 -0.586 0.000 0.988 265 Y CA -0.720 57.194 58.100 -0.311 0.000 1.078 265 Y CB 0.972 39.374 38.460 -0.095 0.000 1.203 265 Y HN 0.378 nan 8.280 nan 0.000 0.453 266 F N 0.440 120.487 119.950 0.162 0.000 2.551 266 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 266 F C -0.167 175.669 175.800 0.060 0.000 1.089 266 F CA -0.940 57.120 58.000 0.100 0.000 0.915 266 F CB 2.311 41.358 39.000 0.078 0.000 1.186 266 F HN 0.231 nan 8.300 nan 0.000 0.456 267 T N 2.923 117.604 114.554 0.212 0.000 2.772 267 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 267 T C -0.730 174.044 174.700 0.123 0.000 0.994 267 T CA -0.568 61.585 62.100 0.088 0.000 0.951 267 T CB 1.155 70.008 68.868 -0.025 0.000 0.933 267 T HN 0.260 nan 8.240 nan 0.000 0.447 268 V N 4.412 124.410 119.914 0.139 0.000 2.417 268 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 268 V C 0.610 176.773 176.094 0.115 0.000 1.024 268 V CA -1.251 61.134 62.300 0.141 0.000 0.861 268 V CB 1.535 33.467 31.823 0.182 0.000 0.985 268 V HN 0.886 nan 8.190 nan 0.000 0.436 269 N N 3.041 121.784 118.700 0.071 0.000 2.412 269 N HA 0.100 4.840 4.740 -0.000 0.000 0.258 269 N C 0.933 176.477 175.510 0.056 0.000 1.236 269 N CA 0.421 53.488 53.050 0.027 0.000 0.882 269 N CB 1.237 39.744 38.487 0.032 0.000 1.066 269 N HN 0.858 nan 8.380 nan 0.000 0.465 270 A N 4.937 127.734 122.820 -0.037 0.000 2.238 270 A HA 0.180 4.500 4.320 -0.000 0.000 0.210 270 A C 0.782 178.390 177.584 0.039 0.000 1.179 270 A CA -0.135 51.899 52.037 -0.005 0.000 0.827 270 A CB 0.147 18.929 19.000 -0.362 0.000 0.856 270 A HN 0.645 nan 8.150 nan 0.000 0.488 271 L N 0.410 121.640 121.223 0.012 0.000 2.360 271 L HA 0.143 4.483 4.340 -0.000 0.000 0.276 271 L C 1.293 178.186 176.870 0.037 0.000 1.121 271 L CA -0.151 54.702 54.840 0.022 0.000 0.845 271 L CB 0.924 42.993 42.059 0.016 0.000 1.143 271 L HN 0.419 nan 8.230 nan 0.000 0.452 272 E N 1.154 121.374 120.200 0.033 0.000 2.435 272 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 272 E C 0.286 176.891 176.600 0.009 0.000 1.029 272 E CA -0.066 56.350 56.400 0.026 0.000 0.865 272 E CB 0.440 30.152 29.700 0.020 0.000 0.833 272 E HN 0.744 nan 8.360 nan 0.000 0.510 273 S N -0.265 115.440 115.700 0.009 0.000 2.531 273 S HA 0.130 4.600 4.470 -0.000 0.000 0.279 273 S C 0.539 175.140 174.600 0.002 0.000 1.305 273 S CA 0.014 58.214 58.200 0.001 0.000 1.058 273 S CB 1.476 64.678 63.200 0.003 0.000 0.899 273 S HN 0.210 nan 8.310 nan 0.000 0.493 274 T N -0.262 114.287 114.554 -0.007 0.000 3.689 274 T HA 0.258 4.608 4.350 -0.000 0.000 0.293 274 T C 0.240 174.932 174.700 -0.012 0.000 0.955 274 T CA -0.354 61.742 62.100 -0.006 0.000 1.130 274 T CB -0.471 68.392 68.868 -0.008 0.000 1.138 274 T HN 0.536 nan 8.240 nan 0.000 0.477 275 I N 3.931 124.489 120.570 -0.021 0.000 2.297 275 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 275 I C -0.170 175.935 176.117 -0.020 0.000 1.033 275 I CA -0.809 60.478 61.300 -0.022 0.000 1.253 275 I CB 1.002 38.983 38.000 -0.031 0.000 1.396 275 I HN 0.194 nan 8.210 nan 0.000 0.476 276 L N 4.151 125.365 121.223 -0.014 0.000 2.469 276 L HA 0.419 4.759 4.340 -0.000 0.000 0.253 276 L C 0.167 177.029 176.870 -0.012 0.000 1.143 276 L CA -0.818 54.015 54.840 -0.011 0.000 0.804 276 L CB 0.412 42.466 42.059 -0.007 0.000 1.214 276 L HN 0.440 nan 8.230 nan 0.000 0.476 277 D N -0.168 120.226 120.400 -0.010 0.000 2.372 277 D HA 0.329 4.969 4.640 -0.000 0.000 0.243 277 D C -0.946 175.349 176.300 -0.008 0.000 1.121 277 D CA 0.538 54.532 54.000 -0.010 0.000 0.898 277 D CB 0.902 41.697 40.800 -0.008 0.000 1.202 277 D HN 0.526 nan 8.370 nan 0.000 0.428 278 T N 1.987 116.536 114.554 -0.008 0.000 3.041 278 T HA 0.182 4.532 4.350 -0.000 0.000 0.321 278 T C -1.392 173.305 174.700 -0.006 0.000 1.184 278 T CA -0.884 61.212 62.100 -0.007 0.000 1.050 278 T CB 1.212 70.076 68.868 -0.007 0.000 1.159 278 T HN 0.164 nan 8.240 nan 0.000 0.469 279 D N 3.674 124.071 120.400 -0.005 0.000 2.368 279 D HA 0.276 4.916 4.640 -0.000 0.000 0.268 279 D C 0.656 176.953 176.300 -0.004 0.000 1.298 279 D CA 1.059 55.056 54.000 -0.004 0.000 0.938 279 D CB 0.048 40.846 40.800 -0.004 0.000 1.101 279 D HN 0.535 nan 8.370 nan 0.000 0.509 280 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 280 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 280 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 280 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481