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 3gkf_1_I DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.914 174.900 0.023 0.000 0.946 10 G CA 0.000 45.117 45.100 0.029 0.000 0.502 11 K N 0.632 121.063 120.400 0.052 0.000 2.164 11 K HA 0.513 4.833 4.320 0.000 0.000 0.258 11 K C -1.615 175.006 176.600 0.035 0.000 0.951 11 K CA -0.774 55.518 56.287 0.009 0.000 0.844 11 K CB 1.955 34.489 32.500 0.058 0.000 1.099 11 K HN 0.053 nan 8.250 nan 0.000 0.435 12 D N 2.382 122.729 120.400 -0.089 0.000 2.440 12 D HA 0.202 4.842 4.640 0.000 0.000 0.239 12 D C -0.463 175.763 176.300 -0.124 0.000 1.084 12 D CA -0.442 53.548 54.000 -0.018 0.000 0.843 12 D CB 0.495 41.286 40.800 -0.015 0.000 1.097 12 D HN 0.357 nan 8.370 nan 0.000 0.531 13 F N 2.035 121.986 119.950 0.002 0.000 2.765 13 F HA 0.192 4.719 4.527 0.000 0.000 0.302 13 F C 1.387 177.189 175.800 0.003 0.000 1.111 13 F CA -0.469 57.532 58.000 0.002 0.000 1.359 13 F CB 0.030 39.031 39.000 0.001 0.000 1.097 13 F HN 0.321 nan 8.300 nan 0.000 0.577 14 R N 1.351 121.936 120.500 0.141 0.000 3.188 14 R HA -0.228 4.113 4.340 0.000 0.000 0.247 14 R C 0.677 177.033 176.300 0.093 0.000 0.918 14 R CA 0.846 56.998 56.100 0.086 0.000 0.629 14 R CB -2.127 28.202 30.300 0.049 0.000 1.087 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 T N -2.178 112.437 114.554 0.101 0.000 2.962 15 T HA -0.171 4.179 4.350 0.000 0.000 0.270 15 T C 1.274 176.000 174.700 0.044 0.000 1.088 15 T CA 0.986 63.127 62.100 0.069 0.000 1.127 15 T CB -0.250 68.645 68.868 0.045 0.000 0.883 15 T HN 0.633 nan 8.240 nan 0.000 0.493 16 D N 0.737 121.161 120.400 0.040 0.000 2.312 16 D HA -0.081 4.559 4.640 0.000 0.000 0.211 16 D C 0.940 177.256 176.300 0.027 0.000 0.964 16 D CA 0.464 54.481 54.000 0.028 0.000 0.877 16 D CB -0.164 40.651 40.800 0.025 0.000 0.924 16 D HN 0.421 nan 8.370 nan 0.000 0.515 17 Q N 1.183 121.003 119.800 0.033 0.000 2.357 17 Q HA 0.336 4.676 4.340 0.000 0.000 0.266 17 Q C -2.633 173.387 176.000 0.033 0.000 1.021 17 Q CA -1.883 53.937 55.803 0.029 0.000 0.784 17 Q CB 2.518 31.273 28.738 0.028 0.000 1.243 17 Q HN 0.048 nan 8.270 nan 0.000 0.465 18 P HA 0.083 nan 4.420 nan 0.000 0.294 18 P C -1.130 176.188 177.300 0.029 0.000 1.294 18 P CA -0.523 62.595 63.100 0.029 0.000 0.827 18 P CB 1.128 32.842 31.700 0.023 0.000 0.992 19 Q N 2.705 122.524 119.800 0.032 0.000 2.286 19 Q HA 0.045 4.385 4.340 0.000 0.000 0.290 19 Q C -0.754 175.263 176.000 0.029 0.000 1.049 19 Q CA 0.598 56.420 55.803 0.032 0.000 0.923 19 Q CB 0.393 29.152 28.738 0.034 0.000 1.183 19 Q HN 0.324 nan 8.270 nan 0.000 0.383 20 K N 3.174 123.592 120.400 0.030 0.000 2.422 20 K HA 0.360 4.681 4.320 0.000 0.000 0.251 20 K C -1.254 175.367 176.600 0.034 0.000 0.933 20 K CA -0.876 55.428 56.287 0.029 0.000 0.798 20 K CB 1.265 33.780 32.500 0.025 0.000 1.238 20 K HN 0.619 nan 8.250 nan 0.000 0.428 21 N N 2.472 121.193 118.700 0.035 0.000 2.458 21 N HA 0.206 4.947 4.740 0.000 0.000 0.270 21 N C -0.690 174.849 175.510 0.048 0.000 1.102 21 N CA -0.210 52.867 53.050 0.045 0.000 0.967 21 N CB 0.488 39.001 38.487 0.043 0.000 1.078 21 N HN 0.394 nan 8.380 nan 0.000 0.471 22 I N 3.914 124.521 120.570 0.061 0.000 2.452 22 I HA 0.136 4.306 4.170 0.000 0.000 0.287 22 I C -1.522 174.643 176.117 0.080 0.000 1.079 22 I CA -1.251 60.088 61.300 0.064 0.000 1.387 22 I CB 0.018 38.062 38.000 0.072 0.000 1.404 22 I HN 0.363 nan 8.210 nan 0.000 0.522 23 P HA 0.068 nan 4.420 nan 0.000 0.269 23 P C -0.969 176.397 177.300 0.110 0.000 1.215 23 P CA -0.157 62.985 63.100 0.071 0.000 0.780 23 P CB 0.321 32.036 31.700 0.025 0.000 0.898 24 F N 1.810 121.736 119.950 -0.040 0.000 2.375 24 F HA 0.263 4.791 4.527 0.000 0.000 0.361 24 F C 1.206 176.966 175.800 -0.068 0.000 1.117 24 F CA -0.262 57.701 58.000 -0.061 0.000 1.037 24 F CB 0.998 39.953 39.000 -0.076 0.000 1.192 24 F HN 0.301 nan 8.300 nan 0.000 0.452 25 T N 2.818 117.083 114.554 -0.482 0.000 3.044 25 T HA 0.120 4.470 4.350 0.000 0.000 0.250 25 T C 0.649 175.139 174.700 -0.349 0.000 1.081 25 T CA -0.180 61.739 62.100 -0.301 0.000 1.040 25 T CB -0.189 68.541 68.868 -0.230 0.000 0.962 25 T HN 0.370 nan 8.240 nan 0.000 0.506 26 L N 2.927 123.789 121.223 -0.601 0.000 2.559 26 L HA 0.162 4.503 4.340 0.000 0.000 0.282 26 L C 0.553 177.273 176.870 -0.250 0.000 1.232 26 L CA -0.031 54.541 54.840 -0.447 0.000 0.885 26 L CB 0.008 41.765 42.059 -0.503 0.000 1.131 26 L HN 0.197 nan 8.230 nan 0.000 0.498 27 K N 4.688 124.936 120.400 -0.253 0.000 2.419 27 K HA 0.255 4.576 4.320 0.000 0.000 0.282 27 K C 1.005 177.523 176.600 -0.136 0.000 1.056 27 K CA 0.807 56.987 56.287 -0.178 0.000 1.035 27 K CB -0.279 32.109 32.500 -0.187 0.000 0.921 27 K HN 0.976 nan 8.250 nan 0.000 0.472 28 G N 3.152 111.903 108.800 -0.082 0.000 2.162 28 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 28 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 28 G C 0.369 175.253 174.900 -0.027 0.000 0.976 28 G CA 0.232 45.299 45.100 -0.056 0.000 0.655 28 G HN 0.680 nan 8.290 nan 0.000 0.533 29 C N 0.865 120.173 119.300 0.014 0.000 2.742 29 C HA 0.593 5.053 4.460 0.000 0.000 0.283 29 C C 2.334 177.416 174.990 0.153 0.000 1.451 29 C CA 0.105 59.170 59.018 0.078 0.000 1.785 29 C CB -0.418 27.416 27.740 0.157 0.000 2.664 29 C HN 0.736 nan 8.230 nan 0.000 0.544 30 G N 0.557 109.423 108.800 0.110 0.000 2.650 30 G HA2 0.239 4.199 3.960 0.000 0.000 0.214 30 G HA3 0.239 4.199 3.960 0.000 0.000 0.214 30 G C 1.026 175.942 174.900 0.026 0.000 1.136 30 G CA 0.948 46.118 45.100 0.116 0.000 0.789 30 G HN 0.628 nan 8.290 nan 0.000 0.536 31 A N 0.270 123.085 122.820 -0.008 0.000 2.793 31 A HA 0.689 5.009 4.320 0.000 0.000 0.301 31 A C 0.086 177.639 177.584 -0.051 0.000 1.172 31 A CA -0.411 51.610 52.037 -0.027 0.000 0.973 31 A CB -0.009 18.981 19.000 -0.017 0.000 1.164 31 A HN 0.204 nan 8.150 nan 0.000 0.542 32 L N -0.532 120.632 121.223 -0.098 0.000 2.330 32 L HA 0.445 4.785 4.340 0.000 0.000 0.271 32 L C -0.040 176.753 176.870 -0.129 0.000 1.013 32 L CA -1.093 53.680 54.840 -0.112 0.000 0.816 32 L CB 1.466 43.442 42.059 -0.138 0.000 1.287 32 L HN 0.304 nan 8.230 nan 0.000 0.435 33 D N -0.045 120.311 120.400 -0.074 0.000 2.362 33 D HA -0.097 4.543 4.640 0.000 0.000 0.238 33 D C 0.654 176.938 176.300 -0.027 0.000 1.212 33 D CA 0.261 54.249 54.000 -0.019 0.000 0.902 33 D CB 0.861 41.671 40.800 0.017 0.000 1.180 33 D HN 0.438 nan 8.370 nan 0.000 0.445 34 W N 2.196 123.421 121.300 -0.125 0.000 2.318 34 W HA -0.147 4.513 4.660 0.000 0.000 0.313 34 W C 2.133 178.578 176.519 -0.124 0.000 1.221 34 W CA 2.039 59.301 57.345 -0.137 0.000 1.266 34 W CB -0.532 28.874 29.460 -0.089 0.000 1.150 34 W HN 0.561 nan 8.180 nan 0.000 0.496 35 G N 0.096 109.112 108.800 0.360 0.000 2.418 35 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 35 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 35 G C 1.447 176.334 174.900 -0.022 0.000 1.158 35 G CA 1.144 46.397 45.100 0.256 0.000 0.771 35 G HN 0.393 nan 8.290 nan 0.000 0.545 36 M N -0.039 119.526 119.600 -0.057 0.000 2.132 36 M HA -0.030 4.450 4.480 0.000 0.000 0.263 36 M C 2.670 178.857 176.300 -0.188 0.000 1.065 36 M CA 1.431 56.675 55.300 -0.094 0.000 1.122 36 M CB -0.086 32.469 32.600 -0.075 0.000 1.365 36 M HN 0.235 nan 8.290 nan 0.000 0.411 37 Q N -1.033 118.548 119.800 -0.366 0.000 2.226 37 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 37 Q C 2.159 177.883 176.000 -0.461 0.000 0.975 37 Q CA 1.660 57.108 55.803 -0.593 0.000 0.866 37 Q CB -0.143 27.881 28.738 -1.190 0.000 0.915 37 Q HN 0.564 nan 8.270 nan 0.000 0.440 38 S N 0.360 115.720 115.700 -0.566 0.000 2.368 38 S HA -0.105 4.365 4.470 0.000 0.000 0.224 38 S C 1.832 176.322 174.600 -0.183 0.000 1.029 38 S CA 0.870 58.758 58.200 -0.519 0.000 0.988 38 S CB 0.089 62.867 63.200 -0.704 0.000 0.838 38 S HN 0.265 nan 8.310 nan 0.000 0.462 39 R N 0.391 120.825 120.500 -0.110 0.000 2.073 39 R HA 0.037 4.377 4.340 0.000 0.000 0.234 39 R C 2.360 178.670 176.300 0.017 0.000 1.134 39 R CA 1.584 57.666 56.100 -0.030 0.000 0.952 39 R CB -0.541 29.749 30.300 -0.016 0.000 0.850 39 R HN 0.396 nan 8.270 nan 0.000 0.433 40 L N 0.119 121.371 121.223 0.048 0.000 2.079 40 L HA -0.206 4.134 4.340 0.000 0.000 0.210 40 L C 2.291 179.298 176.870 0.228 0.000 1.081 40 L CA 1.139 56.087 54.840 0.179 0.000 0.752 40 L CB -0.322 41.851 42.059 0.189 0.000 0.896 40 L HN 0.178 nan 8.230 nan 0.000 0.433 41 S N -0.815 114.975 115.700 0.151 0.000 2.423 41 S HA -0.081 4.389 4.470 0.000 0.000 0.231 41 S C 2.010 176.655 174.600 0.075 0.000 1.014 41 S CA 0.758 59.040 58.200 0.137 0.000 0.965 41 S CB -0.101 63.160 63.200 0.102 0.000 0.785 41 S HN 0.352 nan 8.310 nan 0.000 0.495 42 R N 0.568 121.091 120.500 0.040 0.000 2.092 42 R HA 0.036 4.376 4.340 0.000 0.000 0.231 42 R C 2.034 178.330 176.300 -0.007 0.000 1.119 42 R CA 1.159 57.268 56.100 0.015 0.000 0.970 42 R CB -0.369 29.931 30.300 0.001 0.000 0.864 42 R HN 0.425 nan 8.270 nan 0.000 0.440 43 I N -0.480 120.080 120.570 -0.016 0.000 2.235 43 I HA -0.115 4.056 4.170 0.000 0.000 0.241 43 I C 0.321 176.264 176.117 -0.288 0.000 1.085 43 I CA 0.809 62.006 61.300 -0.172 0.000 1.378 43 I CB 0.004 37.866 38.000 -0.230 0.000 1.076 43 I HN -0.086 nan 8.210 nan 0.000 0.415 44 F N 2.106 122.045 119.950 -0.017 0.000 2.385 44 F HA 0.241 4.768 4.527 0.000 0.000 0.360 44 F C 0.727 176.483 175.800 -0.073 0.000 1.122 44 F CA -0.812 57.158 58.000 -0.049 0.000 1.090 44 F CB 0.159 39.117 39.000 -0.071 0.000 1.150 44 F HN -0.001 nan 8.300 nan 0.000 0.472 45 N N 5.751 124.476 118.700 0.043 0.000 2.411 45 N HA -0.025 4.715 4.740 0.000 0.000 0.261 45 N C -1.853 173.630 175.510 -0.045 0.000 1.248 45 N CA -0.938 52.102 53.050 -0.018 0.000 0.885 45 N CB 1.261 39.687 38.487 -0.102 0.000 1.062 45 N HN 0.225 nan 8.380 nan 0.000 0.471 46 P HA -0.112 nan 4.420 nan 0.000 0.216 46 P C 1.098 178.337 177.300 -0.102 0.000 1.153 46 P CA 1.295 64.339 63.100 -0.094 0.000 0.848 46 P CB 0.329 31.997 31.700 -0.053 0.000 0.787 47 K N -0.490 119.870 120.400 -0.066 0.000 2.002 47 K HA -0.093 4.227 4.320 0.000 0.000 0.209 47 K C 2.082 178.629 176.600 -0.089 0.000 1.048 47 K CA 2.324 58.576 56.287 -0.059 0.000 0.930 47 K CB -1.598 30.890 32.500 -0.021 0.000 0.714 47 K HN 0.318 nan 8.250 nan 0.000 0.438 48 T N -3.054 111.419 114.554 -0.136 0.000 3.044 48 T HA 0.187 4.537 4.350 0.000 0.000 0.250 48 T C 1.236 175.836 174.700 -0.166 0.000 1.081 48 T CA 0.767 62.763 62.100 -0.174 0.000 1.040 48 T CB 0.253 68.938 68.868 -0.305 0.000 0.962 48 T HN 0.362 nan 8.240 nan 0.000 0.506 49 G N 1.330 110.044 108.800 -0.144 0.000 2.225 49 G HA2 -0.243 3.718 3.960 0.000 0.000 0.267 49 G HA3 -0.243 3.718 3.960 0.000 0.000 0.267 49 G C -0.148 174.756 174.900 0.006 0.000 1.024 49 G CA 0.639 45.677 45.100 -0.104 0.000 0.784 49 G HN 0.746 nan 8.290 nan 0.000 0.507 50 K N -1.465 118.922 120.400 -0.023 0.000 2.466 50 K HA 0.819 5.140 4.320 0.000 0.000 0.260 50 K C -0.608 175.987 176.600 -0.009 0.000 1.011 50 K CA -0.545 55.775 56.287 0.056 0.000 0.871 50 K CB 2.214 34.654 32.500 -0.101 0.000 1.404 50 K HN 0.111 nan 8.250 nan 0.000 0.450 51 T N 0.090 114.659 114.554 0.025 0.000 2.923 51 T HA 0.454 4.804 4.350 0.000 0.000 0.311 51 T C -1.768 172.964 174.700 0.052 0.000 1.183 51 T CA -0.581 61.500 62.100 -0.031 0.000 1.020 51 T CB 1.369 69.960 68.868 -0.463 0.000 1.165 51 T HN 0.172 nan 8.240 nan 0.000 0.482 52 V N 5.337 125.289 119.914 0.063 0.000 2.357 52 V HA 0.535 4.656 4.120 0.000 0.000 0.284 52 V C 0.039 176.136 176.094 0.005 0.000 1.018 52 V CA -0.692 61.620 62.300 0.021 0.000 0.841 52 V CB 1.296 33.105 31.823 -0.023 0.000 0.991 52 V HN 0.882 nan 8.190 nan 0.000 0.437 53 M N 6.233 125.841 119.600 0.013 0.000 2.227 53 M HA 0.591 5.071 4.480 0.000 0.000 0.335 53 M C -1.526 174.837 176.300 0.104 0.000 1.053 53 M CA -0.910 54.404 55.300 0.023 0.000 0.973 53 M CB 1.550 34.139 32.600 -0.020 0.000 1.623 53 M HN 0.578 nan 8.290 nan 0.000 0.434 54 L N 5.782 127.102 121.223 0.162 0.000 2.272 54 L HA 0.653 4.993 4.340 0.000 0.000 0.284 54 L C -0.882 176.202 176.870 0.356 0.000 1.045 54 L CA 0.071 55.079 54.840 0.280 0.000 0.842 54 L CB 0.741 42.995 42.059 0.325 0.000 1.224 54 L HN 0.758 nan 8.230 nan 0.000 0.430 55 A N 5.449 128.454 122.820 0.308 0.000 2.260 55 A HA 0.615 4.936 4.320 0.000 0.000 0.314 55 A C -0.472 177.281 177.584 0.282 0.000 1.257 55 A CA -0.482 51.656 52.037 0.168 0.000 0.871 55 A CB -0.175 18.868 19.000 0.072 0.000 1.166 55 A HN 0.749 nan 8.150 nan 0.000 0.522 56 F N 1.319 121.252 119.950 -0.028 0.000 2.761 56 F HA 0.301 4.829 4.527 0.000 0.000 0.367 56 F C 0.371 176.152 175.800 -0.031 0.000 1.386 56 F CA -0.901 57.057 58.000 -0.071 0.000 1.177 56 F CB 0.522 39.437 39.000 -0.142 0.000 1.092 56 F HN 0.461 nan 8.300 nan 0.000 0.517 57 D N -0.954 119.292 120.400 -0.256 0.000 2.349 57 D HA -0.100 4.540 4.640 0.000 0.000 0.214 57 D C 1.245 177.626 176.300 0.135 0.000 1.063 57 D CA 0.181 54.112 54.000 -0.115 0.000 0.847 57 D CB -0.688 40.026 40.800 -0.144 0.000 0.933 57 D HN 0.513 nan 8.370 nan 0.000 0.513 58 H N 1.070 120.258 119.070 0.197 0.000 2.489 58 H HA -0.020 4.536 4.556 0.000 0.000 0.293 58 H C 2.180 177.465 175.328 -0.072 0.000 1.066 58 H CA 1.187 57.306 56.048 0.117 0.000 1.305 58 H CB -0.343 29.453 29.762 0.056 0.000 1.386 58 H HN 0.335 nan 8.280 nan 0.000 0.551 59 G N 1.597 110.481 108.800 0.140 0.000 2.499 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 59 G C 1.567 176.516 174.900 0.082 0.000 1.109 59 G CA 0.956 46.094 45.100 0.062 0.000 0.749 59 G HN 0.649 nan 8.290 nan 0.000 0.568 60 Y N 0.890 121.269 120.300 0.132 0.000 2.274 60 Y HA 0.056 4.606 4.550 0.000 0.000 0.290 60 Y C 1.901 177.970 175.900 0.282 0.000 1.145 60 Y CA 1.176 59.387 58.100 0.185 0.000 1.203 60 Y CB -0.567 37.996 38.460 0.172 0.000 0.984 60 Y HN 0.307 nan 8.280 nan 0.000 0.533 61 F N -1.790 117.916 119.950 -0.406 0.000 2.746 61 F HA 0.462 4.989 4.527 0.000 0.000 0.320 61 F C 1.402 177.123 175.800 -0.132 0.000 1.097 61 F CA -0.412 57.437 58.000 -0.253 0.000 1.195 61 F CB -0.044 38.727 39.000 -0.381 0.000 1.056 61 F HN -0.028 nan 8.300 nan 0.000 0.562 62 Q N 1.346 120.761 119.800 -0.642 0.000 2.280 62 Q HA 0.368 4.708 4.340 0.000 0.000 0.228 62 Q C 1.204 177.065 176.000 -0.232 0.000 0.857 62 Q CA 0.322 55.783 55.803 -0.569 0.000 0.939 62 Q CB 1.235 29.527 28.738 -0.743 0.000 1.114 62 Q HN 0.605 nan 8.270 nan 0.000 0.514 63 G N 2.124 110.845 108.800 -0.131 0.000 2.598 63 G HA2 -0.239 3.722 3.960 0.000 0.000 0.244 63 G HA3 -0.239 3.722 3.960 0.000 0.000 0.244 63 G C -2.542 172.334 174.900 -0.040 0.000 1.302 63 G CA -0.702 44.365 45.100 -0.054 0.000 0.903 63 G HN 0.110 nan 8.290 nan 0.000 0.575 64 P HA 0.355 nan 4.420 nan 0.000 0.244 64 P C 0.418 177.710 177.300 -0.013 0.000 1.769 64 P CA 0.088 63.186 63.100 -0.004 0.000 1.102 64 P CB 0.326 32.027 31.700 0.002 0.000 1.937 65 T N 1.856 116.397 114.554 -0.020 0.000 2.855 65 T HA 0.071 4.421 4.350 0.000 0.000 0.314 65 T C 0.539 175.252 174.700 0.020 0.000 1.077 65 T CA 0.368 62.456 62.100 -0.020 0.000 1.095 65 T CB -0.015 68.831 68.868 -0.037 0.000 0.987 65 T HN 0.238 nan 8.240 nan 0.000 0.546 66 T N 2.613 117.182 114.554 0.025 0.000 2.871 66 T HA 0.368 4.718 4.350 0.000 0.000 0.296 66 T C 1.514 176.283 174.700 0.116 0.000 0.998 66 T CA 0.525 62.652 62.100 0.045 0.000 1.162 66 T CB 0.118 68.999 68.868 0.022 0.000 0.947 66 T HN 0.972 nan 8.240 nan 0.000 0.536 67 G N 2.589 111.455 108.800 0.111 0.000 2.225 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 67 G C 0.544 175.536 174.900 0.154 0.000 0.988 67 G CA 0.138 45.353 45.100 0.191 0.000 0.625 67 G HN 0.683 nan 8.290 nan 0.000 0.527 68 L N 0.233 121.501 121.223 0.075 0.000 2.857 68 L HA 0.418 4.759 4.340 0.000 0.000 0.249 68 L C 1.949 178.829 176.870 0.016 0.000 1.172 68 L CA 0.214 55.052 54.840 -0.003 0.000 0.980 68 L CB 0.402 42.456 42.059 -0.009 0.000 1.299 68 L HN 0.097 nan 8.230 nan 0.000 0.535 69 E N 1.023 121.236 120.200 0.021 0.000 2.049 69 E HA -0.096 4.254 4.350 0.000 0.000 0.198 69 E C 0.576 177.182 176.600 0.010 0.000 1.007 69 E CA 1.205 57.613 56.400 0.014 0.000 0.809 69 E CB 0.089 29.796 29.700 0.011 0.000 0.749 69 E HN 0.167 nan 8.360 nan 0.000 0.450 70 R N 0.803 121.303 120.500 0.000 0.000 2.443 70 R HA 0.195 4.535 4.340 0.000 0.000 0.287 70 R C 0.520 176.804 176.300 -0.027 0.000 1.425 70 R CA -0.211 55.885 56.100 -0.006 0.000 1.300 70 R CB 0.658 30.951 30.300 -0.012 0.000 1.129 70 R HN 0.127 nan 8.270 nan 0.000 0.577 71 I N 1.653 122.214 120.570 -0.014 0.000 2.194 71 I HA -0.331 3.839 4.170 0.000 0.000 0.246 71 I C 1.875 177.947 176.117 -0.075 0.000 1.093 71 I CA 1.712 62.980 61.300 -0.053 0.000 1.355 71 I CB -0.628 37.400 38.000 0.047 0.000 1.046 71 I HN 0.483 nan 8.210 nan 0.000 0.413 72 D N 0.474 120.863 120.400 -0.018 0.000 2.218 72 D HA -0.177 4.463 4.640 0.000 0.000 0.204 72 D C 2.093 178.355 176.300 -0.063 0.000 0.976 72 D CA 1.244 55.237 54.000 -0.012 0.000 0.853 72 D CB -0.242 40.567 40.800 0.016 0.000 0.939 72 D HN 0.395 nan 8.370 nan 0.000 0.481 73 I N -0.271 120.255 120.570 -0.073 0.000 3.136 73 I HA -0.045 4.125 4.170 0.000 0.000 0.262 73 I C 2.104 178.152 176.117 -0.116 0.000 1.132 73 I CA 0.066 61.318 61.300 -0.080 0.000 1.450 73 I CB 0.029 37.999 38.000 -0.050 0.000 1.315 73 I HN -0.175 nan 8.210 nan 0.000 0.460 74 N N 0.878 119.513 118.700 -0.107 0.000 2.058 74 N HA -0.107 4.633 4.740 0.000 0.000 0.191 74 N C 1.593 176.993 175.510 -0.183 0.000 1.037 74 N CA 1.585 54.570 53.050 -0.108 0.000 0.848 74 N CB 0.112 38.559 38.487 -0.065 0.000 1.021 74 N HN 0.154 nan 8.380 nan 0.000 0.422 75 I N -0.301 120.096 120.570 -0.287 0.000 3.462 75 I HA 0.157 4.327 4.170 0.000 0.000 0.290 75 I C 2.023 177.583 176.117 -0.928 0.000 1.236 75 I CA 0.368 61.379 61.300 -0.483 0.000 1.418 75 I CB -1.340 36.318 38.000 -0.570 0.000 1.102 75 I HN 0.048 nan 8.210 nan 0.000 0.441 76 A N 2.764 125.094 122.820 -0.817 0.000 1.917 76 A HA -0.139 4.181 4.320 0.000 0.000 0.219 76 A C 0.054 177.102 177.584 -0.893 0.000 1.182 76 A CA 1.910 53.299 52.037 -1.080 0.000 0.633 76 A CB -2.076 16.707 19.000 -0.362 0.000 0.819 76 A HN 0.289 nan 8.150 nan 0.000 0.448 77 P HA -0.099 nan 4.420 nan 0.000 0.222 77 P C 1.255 178.463 177.300 -0.153 0.000 1.147 77 P CA 0.801 63.765 63.100 -0.226 0.000 0.790 77 P CB -0.181 31.441 31.700 -0.130 0.000 0.780 78 L N -2.774 118.274 121.223 -0.292 0.000 2.418 78 L HA -0.020 4.320 4.340 0.000 0.000 0.218 78 L C 2.262 179.185 176.870 0.089 0.000 1.125 78 L CA 0.627 55.443 54.840 -0.040 0.000 0.835 78 L CB -0.804 41.199 42.059 -0.093 0.000 0.953 78 L HN -0.118 nan 8.230 nan 0.000 0.454 79 F N 1.439 121.390 119.950 0.002 0.000 2.095 79 F HA -0.227 4.300 4.527 0.000 0.000 0.298 79 F C 2.535 178.301 175.800 -0.058 0.000 1.104 79 F CA 1.226 59.217 58.000 -0.016 0.000 1.232 79 F CB -1.113 37.871 39.000 -0.027 0.000 0.987 79 F HN 0.250 nan 8.300 nan 0.000 0.475 80 E N -0.702 119.508 120.200 0.017 0.000 2.267 80 E HA -0.217 4.133 4.350 0.000 0.000 0.197 80 E C 0.982 177.406 176.600 -0.293 0.000 0.998 80 E CA 1.633 57.915 56.400 -0.196 0.000 0.830 80 E CB -0.719 28.761 29.700 -0.366 0.000 0.751 80 E HN 0.563 nan 8.360 nan 0.000 0.491 81 H N 0.269 119.377 119.070 0.065 0.000 2.517 81 H HA 0.502 5.058 4.556 0.000 0.000 0.282 81 H C 0.154 175.501 175.328 0.032 0.000 1.023 81 H CA 0.275 56.344 56.048 0.035 0.000 1.169 81 H CB 0.317 30.093 29.762 0.023 0.000 1.454 81 H HN 0.152 nan 8.280 nan 0.000 0.556 82 A N 0.618 123.510 122.820 0.121 0.000 2.340 82 A HA 0.270 4.590 4.320 0.000 0.000 0.331 82 A C 0.447 178.058 177.584 0.045 0.000 1.140 82 A CA -0.677 51.418 52.037 0.098 0.000 0.801 82 A CB 1.503 20.596 19.000 0.155 0.000 1.234 82 A HN 0.003 nan 8.150 nan 0.000 0.469 83 D N -0.146 120.265 120.400 0.018 0.000 2.137 83 D HA 0.053 4.693 4.640 0.000 0.000 0.202 83 D C 0.283 176.574 176.300 -0.016 0.000 0.970 83 D CA 1.769 55.771 54.000 0.003 0.000 0.837 83 D CB 0.430 41.235 40.800 0.007 0.000 0.981 83 D HN 0.290 nan 8.370 nan 0.000 0.475 84 V N 0.651 120.553 119.914 -0.021 0.000 2.932 84 V HA 0.345 4.465 4.120 0.000 0.000 0.307 84 V C -1.511 174.585 176.094 0.003 0.000 1.147 84 V CA -0.797 61.478 62.300 -0.042 0.000 0.951 84 V CB 2.115 33.873 31.823 -0.109 0.000 1.031 84 V HN -0.107 nan 8.190 nan 0.000 0.426 85 L N 5.989 127.207 121.223 -0.008 0.000 2.334 85 L HA 0.694 5.034 4.340 0.000 0.000 0.275 85 L C -0.304 176.505 176.870 -0.102 0.000 1.036 85 L CA -0.551 54.314 54.840 0.041 0.000 0.807 85 L CB 1.760 43.833 42.059 0.023 0.000 1.231 85 L HN 0.740 nan 8.230 nan 0.000 0.438 86 M N 4.368 123.842 119.600 -0.210 0.000 2.124 86 M HA 0.554 5.034 4.480 0.000 0.000 0.280 86 M C -1.018 174.857 176.300 -0.708 0.000 0.954 86 M CA -0.264 54.830 55.300 -0.343 0.000 0.958 86 M CB 1.239 33.713 32.600 -0.210 0.000 1.611 86 M HN 0.895 nan 8.290 nan 0.000 0.449 87 C N 0.308 119.221 119.300 -0.644 0.000 3.340 87 C HA 0.913 5.373 4.460 0.000 0.000 0.333 87 C C 0.501 175.295 174.990 -0.326 0.000 1.464 87 C CA -0.245 58.361 59.018 -0.687 0.000 1.337 87 C CB 1.397 28.568 27.740 -0.948 0.000 1.740 87 C HN 0.924 nan 8.230 nan 0.000 0.450 88 T N -0.964 113.468 114.554 -0.203 0.000 2.828 88 T HA 0.324 4.674 4.350 0.000 0.000 0.290 88 T C 1.160 175.803 174.700 -0.095 0.000 1.019 88 T CA 0.106 62.134 62.100 -0.120 0.000 1.031 88 T CB 0.568 69.415 68.868 -0.037 0.000 1.001 88 T HN 1.108 nan 8.240 nan 0.000 0.531 89 R N 0.498 120.953 120.500 -0.075 0.000 2.148 89 R HA 0.052 4.392 4.340 0.000 0.000 0.227 89 R C 2.257 178.543 176.300 -0.023 0.000 1.103 89 R CA 1.317 57.386 56.100 -0.053 0.000 0.983 89 R CB -1.183 29.088 30.300 -0.049 0.000 0.874 89 R HN 0.710 nan 8.270 nan 0.000 0.451 90 G N 1.996 110.791 108.800 -0.009 0.000 2.433 90 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 90 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 90 G C 1.491 176.408 174.900 0.027 0.000 1.186 90 G CA 0.686 45.794 45.100 0.013 0.000 0.779 90 G HN 0.149 nan 8.290 nan 0.000 0.543 91 I N 0.550 121.142 120.570 0.038 0.000 2.226 91 I HA -0.091 4.080 4.170 0.000 0.000 0.245 91 I C 2.726 178.891 176.117 0.080 0.000 1.100 91 I CA 0.828 62.176 61.300 0.080 0.000 1.374 91 I CB -0.913 37.158 38.000 0.118 0.000 1.057 91 I HN 0.149 nan 8.210 nan 0.000 0.413 92 L N 1.050 122.291 121.223 0.029 0.000 2.013 92 L HA -0.235 4.105 4.340 0.000 0.000 0.212 92 L C 2.753 179.631 176.870 0.013 0.000 1.073 92 L CA 1.936 56.781 54.840 0.008 0.000 0.753 92 L CB -0.541 41.491 42.059 -0.046 0.000 0.890 92 L HN 0.106 nan 8.230 nan 0.000 0.432 93 R N -0.921 119.585 120.500 0.009 0.000 2.075 93 R HA -0.096 4.244 4.340 0.000 0.000 0.232 93 R C 2.367 178.682 176.300 0.025 0.000 1.126 93 R CA 1.520 57.626 56.100 0.010 0.000 0.963 93 R CB -0.363 29.940 30.300 0.005 0.000 0.858 93 R HN 0.654 nan 8.270 nan 0.000 0.435 94 S N -0.024 115.698 115.700 0.036 0.000 2.377 94 S HA -0.064 4.406 4.470 0.000 0.000 0.223 94 S C 1.857 176.491 174.600 0.056 0.000 1.030 94 S CA 1.084 59.310 58.200 0.042 0.000 0.970 94 S CB 0.019 63.246 63.200 0.044 0.000 0.830 94 S HN 0.257 nan 8.310 nan 0.000 0.473 95 V N -1.839 118.123 119.914 0.080 0.000 3.382 95 V HA 0.515 4.635 4.120 0.000 0.000 0.296 95 V C -0.125 176.061 176.094 0.153 0.000 1.529 95 V CA -0.608 61.755 62.300 0.104 0.000 1.048 95 V CB 0.184 32.072 31.823 0.108 0.000 0.878 95 V HN 0.245 nan 8.190 nan 0.000 0.442 96 V N 3.042 123.028 119.914 0.121 0.000 2.364 96 V HA 0.475 4.595 4.120 0.000 0.000 0.272 96 V C -2.400 173.719 176.094 0.041 0.000 1.036 96 V CA -1.702 60.648 62.300 0.082 0.000 0.880 96 V CB 1.004 32.796 31.823 -0.051 0.000 0.991 96 V HN 0.283 nan 8.190 nan 0.000 0.460 97 P HA 0.215 nan 4.420 nan 0.000 0.271 97 P C -2.080 175.225 177.300 0.008 0.000 1.220 97 P CA -1.342 61.790 63.100 0.053 0.000 0.768 97 P CB 0.450 32.203 31.700 0.089 0.000 0.848 98 P HA -0.201 nan 4.420 nan 0.000 0.217 98 P C 1.041 178.336 177.300 -0.008 0.000 1.148 98 P CA 1.577 64.669 63.100 -0.012 0.000 0.828 98 P CB -0.256 31.441 31.700 -0.004 0.000 0.783 99 A N -1.146 121.679 122.820 0.008 0.000 2.239 99 A HA -0.064 4.256 4.320 0.000 0.000 0.209 99 A C 1.833 179.427 177.584 0.017 0.000 1.171 99 A CA 1.310 53.355 52.037 0.013 0.000 0.768 99 A CB -1.581 17.431 19.000 0.020 0.000 0.790 99 A HN 0.179 nan 8.150 nan 0.000 0.478 100 T N 0.244 114.807 114.554 0.015 0.000 2.897 100 T HA -0.169 4.181 4.350 0.000 0.000 0.271 100 T C 1.075 175.775 174.700 0.001 0.000 1.084 100 T CA 1.067 63.183 62.100 0.027 0.000 1.123 100 T CB -0.542 68.298 68.868 -0.048 0.000 0.865 100 T HN 0.686 nan 8.240 nan 0.000 0.496 101 N N 0.741 119.432 118.700 -0.014 0.000 2.710 101 N HA -0.185 4.555 4.740 0.000 0.000 0.249 101 N C -0.265 175.234 175.510 -0.017 0.000 1.059 101 N CA 0.473 53.516 53.050 -0.012 0.000 0.720 101 N CB -0.716 37.771 38.487 0.001 0.000 0.983 101 N HN 0.426 nan 8.380 nan 0.000 0.544 102 R N -0.167 120.309 120.500 -0.040 0.000 2.740 102 R HA 0.602 4.942 4.340 0.000 0.000 0.282 102 R C -2.442 173.827 176.300 -0.053 0.000 0.969 102 R CA -1.937 54.140 56.100 -0.039 0.000 0.918 102 R CB 1.123 31.400 30.300 -0.039 0.000 1.175 102 R HN -0.038 nan 8.270 nan 0.000 0.464 103 P HA 0.031 nan 4.420 nan 0.000 0.268 103 P C -1.145 176.113 177.300 -0.069 0.000 1.204 103 P CA -0.381 62.690 63.100 -0.049 0.000 0.768 103 P CB 0.825 32.498 31.700 -0.044 0.000 0.842 104 V N 1.555 121.423 119.914 -0.077 0.000 2.715 104 V HA 0.594 4.714 4.120 0.000 0.000 0.310 104 V C -0.734 175.300 176.094 -0.099 0.000 1.054 104 V CA -0.866 61.374 62.300 -0.101 0.000 0.928 104 V CB 2.335 34.087 31.823 -0.119 0.000 1.007 104 V HN 0.172 nan 8.190 nan 0.000 0.437 105 V N 6.110 125.952 119.914 -0.120 0.000 2.334 105 V HA 0.399 4.519 4.120 0.000 0.000 0.281 105 V C 0.146 176.154 176.094 -0.144 0.000 1.016 105 V CA -0.407 61.825 62.300 -0.114 0.000 0.832 105 V CB 1.166 32.923 31.823 -0.110 0.000 0.999 105 V HN 0.843 nan 8.190 nan 0.000 0.439 106 L N 5.055 126.201 121.223 -0.128 0.000 2.367 106 L HA 0.417 4.757 4.340 0.000 0.000 0.275 106 L C 0.744 177.517 176.870 -0.163 0.000 1.129 106 L CA -0.402 54.350 54.840 -0.146 0.000 0.839 106 L CB 0.872 42.862 42.059 -0.115 0.000 1.133 106 L HN 0.650 nan 8.230 nan 0.000 0.453 107 R N 3.936 124.315 120.500 -0.202 0.000 2.401 107 R HA 0.287 4.627 4.340 0.000 0.000 0.299 107 R C -0.062 176.092 176.300 -0.243 0.000 1.064 107 R CA 0.448 56.398 56.100 -0.249 0.000 1.000 107 R CB 0.905 31.018 30.300 -0.312 0.000 0.973 107 R HN 0.637 nan 8.270 nan 0.000 0.438 108 A N 3.330 126.012 122.820 -0.231 0.000 2.610 108 A HA 0.282 4.602 4.320 0.000 0.000 0.291 108 A C -0.513 176.962 177.584 -0.182 0.000 1.116 108 A CA 0.036 51.967 52.037 -0.176 0.000 0.963 108 A CB -0.128 18.798 19.000 -0.123 0.000 1.220 108 A HN 0.804 nan 8.150 nan 0.000 0.530 109 S N -1.560 113.973 115.700 -0.277 0.000 2.634 109 S HA 0.952 5.422 4.470 0.000 0.000 0.296 109 S C 0.045 174.469 174.600 -0.293 0.000 1.104 109 S CA -0.183 57.888 58.200 -0.215 0.000 0.920 109 S CB 2.009 65.115 63.200 -0.157 0.000 1.111 109 S HN 1.518 nan 8.310 nan 0.000 0.493 110 G N -0.696 108.066 108.800 -0.063 0.000 2.335 110 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 110 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 110 G C -0.006 174.971 174.900 0.129 0.000 1.261 110 G CA 0.171 45.345 45.100 0.123 0.000 0.871 110 G HN 2.100 nan 8.290 nan 0.000 0.491 111 A N -1.097 121.810 122.820 0.145 0.000 3.168 111 A HA -0.094 4.226 4.320 0.000 0.000 0.249 111 A C 0.445 178.065 177.584 0.061 0.000 1.280 111 A CA 1.784 53.866 52.037 0.075 0.000 1.128 111 A CB -2.528 16.483 19.000 0.019 0.000 1.160 111 A HN 2.441 nan 8.150 nan 0.000 0.900 112 N N 0.200 118.972 118.700 0.119 0.000 2.459 112 N HA 0.801 5.541 4.740 0.000 0.000 0.288 112 N C -0.316 175.287 175.510 0.154 0.000 1.186 112 N CA 0.080 53.181 53.050 0.086 0.000 0.917 112 N CB 1.384 39.890 38.487 0.032 0.000 1.219 112 N HN 0.639 nan 8.380 nan 0.000 0.525 113 S N -0.923 114.856 115.700 0.132 0.000 2.667 113 S HA 0.423 4.893 4.470 0.000 0.000 0.292 113 S C 1.182 175.878 174.600 0.160 0.000 1.126 113 S CA -0.978 57.303 58.200 0.135 0.000 0.881 113 S CB 0.978 64.220 63.200 0.070 0.000 1.132 113 S HN 0.680 nan 8.310 nan 0.000 0.492 114 I N -1.304 119.331 120.570 0.109 0.000 3.444 114 I HA 0.168 4.338 4.170 0.000 0.000 0.287 114 I C 0.682 176.835 176.117 0.061 0.000 1.302 114 I CA 0.779 62.136 61.300 0.096 0.000 1.368 114 I CB -0.529 37.473 38.000 0.004 0.000 1.048 114 I HN 0.458 nan 8.210 nan 0.000 0.487 115 L N 1.177 122.430 121.223 0.050 0.000 2.567 115 L HA 0.397 4.737 4.340 0.000 0.000 0.225 115 L C 1.169 178.063 176.870 0.040 0.000 1.119 115 L CA 0.197 55.059 54.840 0.036 0.000 0.871 115 L CB -0.220 41.855 42.059 0.027 0.000 1.036 115 L HN 0.443 nan 8.230 nan 0.000 0.459 116 A N -0.309 122.541 122.820 0.049 0.000 2.548 116 A HA 0.468 4.788 4.320 0.000 0.000 0.282 116 A C -0.899 176.714 177.584 0.049 0.000 1.288 116 A CA -0.476 51.588 52.037 0.045 0.000 0.748 116 A CB 0.750 19.772 19.000 0.037 0.000 1.339 116 A HN 0.027 nan 8.150 nan 0.000 0.475 117 E N -0.258 119.975 120.200 0.054 0.000 2.417 117 E HA 0.152 4.502 4.350 0.000 0.000 0.261 117 E C 0.577 177.176 176.600 -0.001 0.000 1.000 117 E CA 0.048 56.482 56.400 0.057 0.000 0.919 117 E CB 0.545 30.340 29.700 0.158 0.000 0.955 117 E HN 0.651 nan 8.360 nan 0.000 0.455 118 L N 3.924 125.123 121.223 -0.039 0.000 2.141 118 L HA -0.096 4.244 4.340 0.000 0.000 0.209 118 L C 1.812 178.455 176.870 -0.379 0.000 1.094 118 L CA 2.231 57.003 54.840 -0.113 0.000 0.763 118 L CB -0.470 41.560 42.059 -0.048 0.000 0.908 118 L HN 0.684 nan 8.230 nan 0.000 0.437 119 S N -1.210 114.186 115.700 -0.506 0.000 2.607 119 S HA -0.016 4.454 4.470 0.000 0.000 0.224 119 S C 1.105 175.465 174.600 -0.400 0.000 0.969 119 S CA 0.100 57.684 58.200 -1.027 0.000 0.927 119 S CB -0.975 61.822 63.200 -0.671 0.000 0.772 119 S HN 0.518 nan 8.310 nan 0.000 0.533 120 N N 2.919 121.450 118.700 -0.281 0.000 2.895 120 N HA 0.177 4.917 4.740 0.000 0.000 0.277 120 N C -0.827 174.528 175.510 -0.259 0.000 1.185 120 N CA 0.105 52.852 53.050 -0.505 0.000 1.106 120 N CB -0.209 37.915 38.487 -0.605 0.000 1.422 120 N HN 0.538 nan 8.380 nan 0.000 0.521 121 E N 0.295 120.423 120.200 -0.121 0.000 2.244 121 E HA 0.733 5.084 4.350 0.000 0.000 0.266 121 E C -1.007 175.582 176.600 -0.018 0.000 0.914 121 E CA -1.075 55.327 56.400 0.003 0.000 0.794 121 E CB 1.804 31.592 29.700 0.147 0.000 1.210 121 E HN 0.465 nan 8.360 nan 0.000 0.414 122 A N 1.510 124.321 122.820 -0.014 0.000 2.435 122 A HA 0.543 4.863 4.320 0.000 0.000 0.296 122 A C -0.688 176.881 177.584 -0.027 0.000 1.147 122 A CA -0.647 51.377 52.037 -0.022 0.000 0.775 122 A CB 1.149 20.132 19.000 -0.028 0.000 1.340 122 A HN 0.374 nan 8.150 nan 0.000 0.427 123 V N 0.753 120.648 119.914 -0.031 0.000 2.655 123 V HA 0.314 4.434 4.120 0.000 0.000 0.300 123 V C 1.239 177.306 176.094 -0.045 0.000 1.044 123 V CA 1.180 63.454 62.300 -0.045 0.000 1.095 123 V CB 1.078 32.877 31.823 -0.040 0.000 0.952 123 V HN 1.198 nan 8.190 nan 0.000 0.485 124 A N 5.677 128.459 122.820 -0.065 0.000 2.431 124 A HA 0.614 4.934 4.320 0.000 0.000 0.239 124 A C -0.060 177.493 177.584 -0.053 0.000 1.230 124 A CA 0.151 52.153 52.037 -0.057 0.000 0.928 124 A CB 0.011 18.962 19.000 -0.082 0.000 1.006 124 A HN 0.930 nan 8.150 nan 0.000 0.520 125 L N -3.637 117.553 121.223 -0.055 0.000 2.653 125 L HA 0.646 4.986 4.340 0.000 0.000 0.257 125 L C -0.465 176.381 176.870 -0.041 0.000 0.969 125 L CA -1.030 53.783 54.840 -0.045 0.000 0.869 125 L CB 0.662 42.690 42.059 -0.052 0.000 1.439 125 L HN 0.092 nan 8.230 nan 0.000 0.414 126 S N 0.634 116.314 115.700 -0.032 0.000 2.584 126 S HA 0.431 4.901 4.470 0.000 0.000 0.273 126 S C 1.044 175.626 174.600 -0.030 0.000 1.311 126 S CA -0.090 58.093 58.200 -0.028 0.000 1.034 126 S CB 0.945 64.132 63.200 -0.021 0.000 0.939 126 S HN 0.923 nan 8.310 nan 0.000 0.513 127 M N 1.498 121.081 119.600 -0.029 0.000 2.267 127 M HA -0.112 4.368 4.480 0.000 0.000 0.263 127 M C 1.437 177.723 176.300 -0.023 0.000 1.063 127 M CA 1.968 57.252 55.300 -0.028 0.000 1.090 127 M CB -1.131 31.455 32.600 -0.024 0.000 1.392 127 M HN 0.962 nan 8.290 nan 0.000 0.422 128 D N -0.401 119.987 120.400 -0.020 0.000 2.116 128 D HA -0.247 4.393 4.640 0.000 0.000 0.193 128 D C 1.670 177.959 176.300 -0.018 0.000 0.998 128 D CA 2.020 56.010 54.000 -0.017 0.000 0.836 128 D CB -0.278 40.514 40.800 -0.015 0.000 0.951 128 D HN 0.502 nan 8.370 nan 0.000 0.449 129 D N -1.025 119.363 120.400 -0.021 0.000 2.162 129 D HA 0.052 4.692 4.640 0.000 0.000 0.203 129 D C 1.981 178.265 176.300 -0.028 0.000 0.967 129 D CA 1.238 55.224 54.000 -0.023 0.000 0.840 129 D CB -0.385 40.401 40.800 -0.024 0.000 0.972 129 D HN 0.278 nan 8.370 nan 0.000 0.482 130 A N -0.026 122.774 122.820 -0.033 0.000 1.940 130 A HA -0.141 4.180 4.320 0.000 0.000 0.219 130 A C 2.473 180.039 177.584 -0.029 0.000 1.176 130 A CA 1.477 53.492 52.037 -0.038 0.000 0.631 130 A CB -0.750 18.225 19.000 -0.042 0.000 0.814 130 A HN 0.203 nan 8.150 nan 0.000 0.446 131 V N -0.229 119.671 119.914 -0.022 0.000 2.453 131 V HA -0.192 3.928 4.120 0.000 0.000 0.247 131 V C 2.607 178.693 176.094 -0.014 0.000 1.048 131 V CA 2.072 64.362 62.300 -0.015 0.000 1.049 131 V CB -0.715 31.102 31.823 -0.011 0.000 0.672 131 V HN 0.681 nan 8.190 nan 0.000 0.457 132 R N -0.156 120.335 120.500 -0.015 0.000 2.152 132 R HA -0.067 4.273 4.340 0.000 0.000 0.232 132 R C 1.790 178.081 176.300 -0.016 0.000 1.117 132 R CA 1.315 57.407 56.100 -0.013 0.000 0.981 132 R CB -0.111 30.181 30.300 -0.014 0.000 0.870 132 R HN 0.445 nan 8.270 nan 0.000 0.451 133 L N 0.830 122.040 121.223 -0.022 0.000 2.629 133 L HA 0.096 4.436 4.340 0.000 0.000 0.230 133 L C 0.108 176.962 176.870 -0.027 0.000 1.151 133 L CA -0.182 54.642 54.840 -0.026 0.000 0.924 133 L CB -0.098 41.940 42.059 -0.036 0.000 1.137 133 L HN 0.291 nan 8.230 nan 0.000 0.457 134 N N 0.315 119.003 118.700 -0.020 0.000 2.740 134 N HA -0.176 4.564 4.740 0.000 0.000 0.248 134 N C -0.221 175.275 175.510 -0.023 0.000 1.062 134 N CA 0.593 53.635 53.050 -0.015 0.000 0.704 134 N CB -0.953 37.526 38.487 -0.012 0.000 0.968 134 N HN 0.213 nan 8.380 nan 0.000 0.547 135 S N -0.713 114.969 115.700 -0.030 0.000 2.593 135 S HA 0.171 4.641 4.470 0.000 0.000 0.269 135 S C 1.485 176.067 174.600 -0.030 0.000 1.334 135 S CA -0.237 57.939 58.200 -0.040 0.000 1.015 135 S CB 1.358 64.528 63.200 -0.049 0.000 0.912 135 S HN 0.468 nan 8.310 nan 0.000 0.541 136 C N 1.228 120.506 119.300 -0.036 0.000 2.551 136 C HA 0.597 5.057 4.460 0.000 0.000 0.277 136 C C 1.223 176.200 174.990 -0.022 0.000 1.349 136 C CA 0.315 59.318 59.018 -0.025 0.000 1.750 136 C CB -1.273 26.449 27.740 -0.030 0.000 2.058 136 C HN 0.921 nan 8.230 nan 0.000 0.518 137 A N -0.310 122.489 122.820 -0.036 0.000 2.601 137 A HA 0.642 4.962 4.320 0.000 0.000 0.291 137 A C -1.215 176.336 177.584 -0.055 0.000 1.075 137 A CA -0.171 51.846 52.037 -0.034 0.000 0.671 137 A CB 0.596 19.584 19.000 -0.021 0.000 1.277 137 A HN 0.597 nan 8.150 nan 0.000 0.417 138 V N -1.957 117.924 119.914 -0.056 0.000 2.628 138 V HA 0.989 5.109 4.120 0.000 0.000 0.306 138 V C 0.053 176.099 176.094 -0.080 0.000 1.045 138 V CA -0.251 62.004 62.300 -0.075 0.000 0.905 138 V CB 1.107 32.888 31.823 -0.069 0.000 0.997 138 V HN 2.258 nan 8.190 nan 0.000 0.436 139 A N 2.727 125.482 122.820 -0.107 0.000 2.386 139 A HA 1.066 5.387 4.320 0.000 0.000 0.311 139 A C -0.150 177.350 177.584 -0.140 0.000 1.068 139 A CA -0.166 51.803 52.037 -0.113 0.000 0.743 139 A CB 1.700 20.628 19.000 -0.120 0.000 1.258 139 A HN 2.351 nan 8.150 nan 0.000 0.429 140 A N 1.171 123.917 122.820 -0.124 0.000 2.566 140 A HA 0.762 5.083 4.320 0.000 0.000 0.292 140 A C -1.142 176.363 177.584 -0.131 0.000 1.112 140 A CA -0.611 51.346 52.037 -0.134 0.000 0.707 140 A CB 1.253 20.191 19.000 -0.102 0.000 1.302 140 A HN 0.716 nan 8.150 nan 0.000 0.409 141 Q N 0.286 120.000 119.800 -0.144 0.000 2.230 141 Q HA 0.491 4.831 4.340 0.000 0.000 0.253 141 Q C -0.890 174.938 176.000 -0.287 0.000 0.919 141 Q CA -0.455 55.193 55.803 -0.259 0.000 0.908 141 Q CB 2.094 30.619 28.738 -0.355 0.000 1.245 141 Q HN 0.674 nan 8.270 nan 0.000 0.437 142 V N 3.399 123.118 119.914 -0.324 0.000 2.581 142 V HA 0.419 4.539 4.120 0.000 0.000 0.303 142 V C -1.636 174.280 176.094 -0.297 0.000 1.041 142 V CA -0.463 61.723 62.300 -0.190 0.000 0.907 142 V CB 1.129 32.903 31.823 -0.082 0.000 0.994 142 V HN 0.716 nan 8.190 nan 0.000 0.442 143 Y N 6.664 127.022 120.300 0.097 0.000 2.747 143 Y HA 0.488 5.038 4.550 0.000 0.000 0.362 143 Y C 0.397 176.380 175.900 0.138 0.000 1.026 143 Y CA -1.055 57.126 58.100 0.134 0.000 1.135 143 Y CB 0.517 39.053 38.460 0.128 0.000 1.175 143 Y HN 0.399 nan 8.280 nan 0.000 0.643 144 I N 1.243 121.954 120.570 0.234 0.000 2.775 144 I HA 0.039 4.209 4.170 0.000 0.000 0.290 144 I C 1.454 177.740 176.117 0.281 0.000 1.203 144 I CA 1.074 62.495 61.300 0.202 0.000 1.433 144 I CB -0.077 37.973 38.000 0.084 0.000 1.354 144 I HN 0.859 nan 8.210 nan 0.000 0.579 145 G N 4.502 113.419 108.800 0.195 0.000 2.253 145 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 145 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 145 G C 0.532 175.495 174.900 0.105 0.000 0.998 145 G CA 0.392 45.582 45.100 0.150 0.000 0.621 145 G HN 0.606 nan 8.290 nan 0.000 0.524 146 S N -0.434 115.353 115.700 0.144 0.000 2.681 146 S HA 0.461 4.931 4.470 0.000 0.000 0.270 146 S C 1.256 175.866 174.600 0.016 0.000 1.209 146 S CA 0.363 58.611 58.200 0.081 0.000 0.988 146 S CB 1.724 64.984 63.200 0.099 0.000 1.006 146 S HN 0.483 nan 8.310 nan 0.000 0.558 147 E N -0.240 119.916 120.200 -0.073 0.000 2.110 147 E HA -0.179 4.171 4.350 0.000 0.000 0.193 147 E C -0.217 176.166 176.600 -0.361 0.000 0.988 147 E CA 1.397 57.647 56.400 -0.250 0.000 0.804 147 E CB -0.050 29.424 29.700 -0.377 0.000 0.745 147 E HN 0.702 nan 8.360 nan 0.000 0.458 148 Y N 0.598 120.901 120.300 0.005 0.000 2.801 148 Y HA 0.183 4.733 4.550 0.000 0.000 0.318 148 Y C 1.307 177.273 175.900 0.110 0.000 1.073 148 Y CA -0.291 57.834 58.100 0.042 0.000 1.360 148 Y CB 0.251 38.707 38.460 -0.006 0.000 1.220 148 Y HN 0.142 nan 8.280 nan 0.000 0.536 149 E N -0.199 120.131 120.200 0.217 0.000 2.150 149 E HA -0.284 4.066 4.350 0.000 0.000 0.193 149 E C 1.526 178.255 176.600 0.214 0.000 0.985 149 E CA 1.399 57.937 56.400 0.230 0.000 0.814 149 E CB 0.068 29.874 29.700 0.176 0.000 0.752 149 E HN 0.703 nan 8.360 nan 0.000 0.466 150 H N 0.522 119.659 119.070 0.112 0.000 2.293 150 H HA -0.144 4.412 4.556 0.000 0.000 0.300 150 H C 2.178 177.567 175.328 0.102 0.000 1.082 150 H CA 2.414 58.515 56.048 0.089 0.000 1.308 150 H CB -0.150 29.654 29.762 0.070 0.000 1.375 150 H HN 0.086 nan 8.280 nan 0.000 0.495 151 Q N 0.460 120.348 119.800 0.147 0.000 2.135 151 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 151 Q C 2.584 178.604 176.000 0.033 0.000 0.981 151 Q CA 2.085 57.926 55.803 0.063 0.000 0.856 151 Q CB -0.618 28.209 28.738 0.148 0.000 0.902 151 Q HN 0.629 nan 8.270 nan 0.000 0.425 152 S N -0.788 114.982 115.700 0.117 0.000 2.368 152 S HA -0.142 4.328 4.470 0.000 0.000 0.225 152 S C 2.023 176.638 174.600 0.026 0.000 1.030 152 S CA 1.345 59.621 58.200 0.126 0.000 0.999 152 S CB -0.647 62.712 63.200 0.265 0.000 0.844 152 S HN 0.441 nan 8.310 nan 0.000 0.459 153 I N 1.753 122.320 120.570 -0.005 0.000 2.252 153 I HA -0.121 4.050 4.170 0.000 0.000 0.245 153 I C 2.789 178.854 176.117 -0.086 0.000 1.102 153 I CA 1.230 62.502 61.300 -0.046 0.000 1.385 153 I CB -0.319 37.653 38.000 -0.047 0.000 1.064 153 I HN 0.239 nan 8.210 nan 0.000 0.414 154 K N 0.716 121.025 120.400 -0.152 0.000 2.074 154 K HA -0.222 4.098 4.320 0.000 0.000 0.209 154 K C 1.933 178.487 176.600 -0.076 0.000 1.048 154 K CA 1.688 57.889 56.287 -0.143 0.000 0.926 154 K CB -0.272 32.114 32.500 -0.190 0.000 0.713 154 K HN 0.301 nan 8.250 nan 0.000 0.444 155 N N 0.952 119.619 118.700 -0.054 0.000 2.069 155 N HA -0.159 4.581 4.740 0.000 0.000 0.191 155 N C 1.728 177.211 175.510 -0.046 0.000 1.031 155 N CA 1.065 54.091 53.050 -0.040 0.000 0.852 155 N CB -0.268 38.205 38.487 -0.023 0.000 1.018 155 N HN 0.087 nan 8.380 nan 0.000 0.423 156 I N 1.449 121.991 120.570 -0.047 0.000 2.127 156 I HA -0.205 3.965 4.170 0.000 0.000 0.241 156 I C 2.303 178.394 176.117 -0.045 0.000 1.075 156 I CA 0.761 62.032 61.300 -0.048 0.000 1.334 156 I CB -1.075 36.896 38.000 -0.047 0.000 1.040 156 I HN 0.095 nan 8.210 nan 0.000 0.405 157 I N 0.508 121.050 120.570 -0.046 0.000 2.113 157 I HA -0.415 3.756 4.170 0.000 0.000 0.242 157 I C 2.783 178.878 176.117 -0.036 0.000 1.064 157 I CA 1.993 63.269 61.300 -0.041 0.000 1.320 157 I CB -0.384 37.587 38.000 -0.047 0.000 1.028 157 I HN 0.385 nan 8.210 nan 0.000 0.406 158 Q N 1.039 120.816 119.800 -0.038 0.000 2.124 158 Q HA -0.218 4.123 4.340 0.000 0.000 0.202 158 Q C 2.292 178.273 176.000 -0.032 0.000 0.977 158 Q CA 1.622 57.405 55.803 -0.032 0.000 0.850 158 Q CB -0.165 28.553 28.738 -0.032 0.000 0.901 158 Q HN 0.537 nan 8.270 nan 0.000 0.429 159 L N 0.068 121.268 121.223 -0.037 0.000 2.056 159 L HA -0.152 4.188 4.340 0.000 0.000 0.207 159 L C 2.441 179.291 176.870 -0.033 0.000 1.078 159 L CA 0.799 55.616 54.840 -0.038 0.000 0.749 159 L CB -0.309 41.722 42.059 -0.047 0.000 0.901 159 L HN 0.179 nan 8.230 nan 0.000 0.433 160 V N -0.440 119.454 119.914 -0.033 0.000 2.343 160 V HA -0.286 3.834 4.120 0.000 0.000 0.247 160 V C 2.105 178.185 176.094 -0.024 0.000 1.051 160 V CA 1.786 64.069 62.300 -0.028 0.000 1.036 160 V CB -0.527 31.279 31.823 -0.029 0.000 0.654 160 V HN 0.410 nan 8.190 nan 0.000 0.451 161 D N 0.522 120.908 120.400 -0.024 0.000 2.133 161 D HA -0.165 4.475 4.640 0.000 0.000 0.195 161 D C 2.188 178.477 176.300 -0.018 0.000 0.997 161 D CA 1.846 55.834 54.000 -0.019 0.000 0.840 161 D CB -0.265 40.524 40.800 -0.018 0.000 0.947 161 D HN 0.458 nan 8.370 nan 0.000 0.452 162 A N 0.290 123.097 122.820 -0.020 0.000 1.929 162 A HA 0.090 4.411 4.320 0.000 0.000 0.216 162 A C 2.352 179.925 177.584 -0.018 0.000 1.176 162 A CA 1.766 53.792 52.037 -0.019 0.000 0.628 162 A CB -0.856 18.131 19.000 -0.022 0.000 0.816 162 A HN 0.294 nan 8.150 nan 0.000 0.444 163 G N -0.828 107.959 108.800 -0.021 0.000 2.422 163 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 163 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 163 G C 1.439 176.330 174.900 -0.016 0.000 1.146 163 G CA 1.210 46.298 45.100 -0.020 0.000 0.769 163 G HN 0.316 nan 8.290 nan 0.000 0.547 164 M N 0.617 120.207 119.600 -0.016 0.000 2.229 164 M HA 0.061 4.541 4.480 0.000 0.000 0.264 164 M C 2.288 178.581 176.300 -0.011 0.000 1.063 164 M CA 0.881 56.173 55.300 -0.015 0.000 1.114 164 M CB -0.769 31.821 32.600 -0.016 0.000 1.387 164 M HN 0.214 nan 8.290 nan 0.000 0.420 165 K N -0.920 119.474 120.400 -0.010 0.000 2.280 165 K HA -0.054 4.266 4.320 0.000 0.000 0.202 165 K C 1.695 178.292 176.600 -0.005 0.000 1.047 165 K CA 0.907 57.189 56.287 -0.008 0.000 0.942 165 K CB 0.197 32.692 32.500 -0.009 0.000 0.739 165 K HN 0.165 nan 8.250 nan 0.000 0.457 166 V N -0.835 119.076 119.914 -0.005 0.000 3.382 166 V HA 0.165 4.285 4.120 0.000 0.000 0.296 166 V C 0.444 176.541 176.094 0.004 0.000 1.529 166 V CA 0.699 62.998 62.300 -0.001 0.000 1.048 166 V CB 1.065 32.885 31.823 -0.005 0.000 0.878 166 V HN 0.503 nan 8.190 nan 0.000 0.442 167 G N 1.275 110.076 108.800 0.001 0.000 2.132 167 G HA2 -0.257 3.704 3.960 0.000 0.000 0.234 167 G HA3 -0.257 3.704 3.960 0.000 0.000 0.234 167 G C -0.106 174.791 174.900 -0.005 0.000 0.989 167 G CA 0.417 45.519 45.100 0.003 0.000 0.676 167 G HN 0.435 nan 8.290 nan 0.000 0.522 168 M N 1.644 121.238 119.600 -0.010 0.000 2.088 168 M HA 0.605 5.085 4.480 0.000 0.000 0.346 168 M C -2.337 173.953 176.300 -0.017 0.000 1.111 168 M CA -2.834 52.458 55.300 -0.014 0.000 1.017 168 M CB 1.220 33.809 32.600 -0.018 0.000 1.568 168 M HN -0.049 nan 8.290 nan 0.000 0.445 169 P HA 0.284 nan 4.420 nan 0.000 0.274 169 P C -1.084 176.208 177.300 -0.013 0.000 1.231 169 P CA -0.304 62.792 63.100 -0.007 0.000 0.790 169 P CB 0.644 32.353 31.700 0.015 0.000 0.951 170 T N 2.502 117.047 114.554 -0.016 0.000 2.807 170 T HA 0.508 4.858 4.350 0.000 0.000 0.279 170 T C -0.296 174.391 174.700 -0.022 0.000 0.993 170 T CA -0.400 61.684 62.100 -0.027 0.000 0.970 170 T CB 0.586 69.433 68.868 -0.034 0.000 0.950 170 T HN 0.313 nan 8.240 nan 0.000 0.441 171 M N 3.191 122.772 119.600 -0.032 0.000 2.149 171 M HA 0.644 5.124 4.480 0.000 0.000 0.342 171 M C -0.610 175.658 176.300 -0.054 0.000 1.068 171 M CA -0.817 54.465 55.300 -0.031 0.000 0.991 171 M CB 0.781 33.362 32.600 -0.032 0.000 1.596 171 M HN 0.710 nan 8.290 nan 0.000 0.439 172 A N 5.255 128.044 122.820 -0.052 0.000 2.274 172 A HA 0.650 4.970 4.320 0.000 0.000 0.309 172 A C -0.848 176.689 177.584 -0.078 0.000 1.226 172 A CA -0.608 51.388 52.037 -0.068 0.000 0.853 172 A CB 0.528 19.492 19.000 -0.060 0.000 1.146 172 A HN 0.647 nan 8.150 nan 0.000 0.518 173 V N 2.457 122.309 119.914 -0.103 0.000 2.435 173 V HA 0.495 4.616 4.120 0.000 0.000 0.290 173 V C 0.657 176.677 176.094 -0.123 0.000 1.030 173 V CA -0.336 61.896 62.300 -0.112 0.000 0.881 173 V CB 1.523 33.279 31.823 -0.112 0.000 0.983 173 V HN 0.961 nan 8.190 nan 0.000 0.445 174 T N 1.330 115.847 114.554 -0.062 0.000 2.739 174 T HA 0.587 4.937 4.350 0.000 0.000 0.298 174 T C 0.355 175.136 174.700 0.135 0.000 0.929 174 T CA -0.231 61.892 62.100 0.038 0.000 1.014 174 T CB 0.668 69.656 68.868 0.199 0.000 0.914 174 T HN 0.957 nan 8.240 nan 0.000 0.509 175 G N 2.296 111.068 108.800 -0.047 0.000 2.389 175 G HA2 0.611 4.571 3.960 0.000 0.000 0.317 175 G HA3 0.611 4.571 3.960 0.000 0.000 0.317 175 G C -0.682 174.432 174.900 0.357 0.000 1.137 175 G CA -0.730 44.434 45.100 0.107 0.000 0.870 175 G HN 0.796 nan 8.290 nan 0.000 0.496 183 D N -1.339 119.025 120.400 -0.061 0.000 2.506 183 D HA 0.021 4.661 4.640 0.000 0.000 0.254 183 D C 0.747 177.161 176.300 0.190 0.000 1.089 183 D CA -0.631 53.431 54.000 0.103 0.000 1.050 183 D CB 0.710 41.542 40.800 0.054 0.000 1.221 183 D HN -0.081 nan 8.370 nan 0.000 0.589 184 Q N 0.344 120.267 119.800 0.204 0.000 2.030 184 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 184 Q C 2.041 178.126 176.000 0.141 0.000 0.986 184 Q CA 2.096 58.027 55.803 0.212 0.000 0.843 184 Q CB -0.184 28.630 28.738 0.126 0.000 0.904 184 Q HN 0.694 nan 8.270 nan 0.000 0.420 185 R N -0.814 119.739 120.500 0.089 0.000 2.117 185 R HA -0.226 4.114 4.340 0.000 0.000 0.243 185 R C 2.244 178.567 176.300 0.038 0.000 1.143 185 R CA 1.749 57.880 56.100 0.052 0.000 0.968 185 R CB -1.108 29.218 30.300 0.044 0.000 0.863 185 R HN 0.390 nan 8.270 nan 0.000 0.444 186 Y N 0.985 121.233 120.300 -0.087 0.000 2.114 186 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 186 Y C 1.757 177.569 175.900 -0.146 0.000 1.143 186 Y CA 1.701 59.695 58.100 -0.176 0.000 1.135 186 Y CB -0.498 37.752 38.460 -0.349 0.000 0.980 186 Y HN -0.022 nan 8.280 nan 0.000 0.499 187 F N -0.033 119.895 119.950 -0.037 0.000 2.269 187 F HA -0.176 4.351 4.527 0.000 0.000 0.301 187 F C 2.682 178.379 175.800 -0.171 0.000 1.082 187 F CA 1.510 59.433 58.000 -0.127 0.000 1.360 187 F CB -1.071 37.989 39.000 0.100 0.000 1.041 187 F HN 0.014 nan 8.300 nan 0.000 0.512 188 S N 0.328 116.047 115.700 0.032 0.000 2.348 188 S HA -0.191 4.279 4.470 0.000 0.000 0.221 188 S C 2.095 176.644 174.600 -0.085 0.000 1.033 188 S CA 1.231 59.414 58.200 -0.028 0.000 1.010 188 S CB -0.676 62.511 63.200 -0.021 0.000 0.891 188 S HN 0.316 nan 8.310 nan 0.000 0.442 189 L N 1.729 122.869 121.223 -0.138 0.000 1.971 189 L HA -0.154 4.186 4.340 0.000 0.000 0.215 189 L C 2.361 179.127 176.870 -0.174 0.000 1.072 189 L CA 2.211 56.961 54.840 -0.150 0.000 0.758 189 L CB -0.915 41.038 42.059 -0.176 0.000 0.889 189 L HN 0.266 nan 8.230 nan 0.000 0.433 190 A N -1.213 121.428 122.820 -0.298 0.000 1.877 190 A HA -0.221 4.099 4.320 0.000 0.000 0.216 190 A C 2.332 179.857 177.584 -0.099 0.000 1.186 190 A CA 2.565 54.467 52.037 -0.225 0.000 0.620 190 A CB -1.444 17.358 19.000 -0.329 0.000 0.822 190 A HN 0.645 nan 8.150 nan 0.000 0.443 191 T N -1.684 112.832 114.554 -0.063 0.000 2.746 191 T HA -0.179 4.171 4.350 0.000 0.000 0.267 191 T C 1.969 176.635 174.700 -0.055 0.000 1.039 191 T CA 1.533 63.608 62.100 -0.042 0.000 1.142 191 T CB -0.281 68.566 68.868 -0.035 0.000 0.866 191 T HN 0.397 nan 8.240 nan 0.000 0.444 192 R N 1.483 121.946 120.500 -0.062 0.000 2.075 192 R HA 0.166 4.506 4.340 0.000 0.000 0.232 192 R C 2.376 178.647 176.300 -0.049 0.000 1.126 192 R CA 1.157 57.223 56.100 -0.057 0.000 0.963 192 R CB -0.976 29.290 30.300 -0.056 0.000 0.858 192 R HN 0.542 nan 8.270 nan 0.000 0.435 193 I N 0.454 120.993 120.570 -0.051 0.000 2.127 193 I HA -0.290 3.880 4.170 0.000 0.000 0.241 193 I C 2.333 178.427 176.117 -0.038 0.000 1.075 193 I CA 1.568 62.844 61.300 -0.040 0.000 1.334 193 I CB -0.784 37.193 38.000 -0.038 0.000 1.040 193 I HN 0.318 nan 8.210 nan 0.000 0.405 194 A N 0.993 123.787 122.820 -0.043 0.000 1.892 194 A HA -0.224 4.096 4.320 0.000 0.000 0.218 194 A C 2.570 180.130 177.584 -0.040 0.000 1.188 194 A CA 2.294 54.306 52.037 -0.041 0.000 0.631 194 A CB -0.915 18.057 19.000 -0.046 0.000 0.822 194 A HN 0.479 nan 8.150 nan 0.000 0.447 195 A N -0.593 122.201 122.820 -0.043 0.000 1.902 195 A HA -0.156 4.164 4.320 0.000 0.000 0.217 195 A C 1.990 179.551 177.584 -0.038 0.000 1.181 195 A CA 2.047 54.059 52.037 -0.043 0.000 0.623 195 A CB -0.543 18.428 19.000 -0.049 0.000 0.818 195 A HN 0.616 nan 8.150 nan 0.000 0.443 196 E N -1.097 119.081 120.200 -0.037 0.000 2.077 196 E HA -0.189 4.161 4.350 0.000 0.000 0.193 196 E C 1.950 178.533 176.600 -0.028 0.000 0.989 196 E CA 1.479 57.860 56.400 -0.031 0.000 0.800 196 E CB -0.188 29.494 29.700 -0.029 0.000 0.746 196 E HN 0.377 nan 8.360 nan 0.000 0.452 197 M N -1.248 118.335 119.600 -0.028 0.000 2.202 197 M HA 0.015 4.495 4.480 0.000 0.000 0.262 197 M C 1.728 178.011 176.300 -0.028 0.000 1.063 197 M CA 1.865 57.149 55.300 -0.027 0.000 1.097 197 M CB -0.364 32.218 32.600 -0.030 0.000 1.382 197 M HN 0.402 nan 8.290 nan 0.000 0.413 198 G N -2.146 106.636 108.800 -0.030 0.000 3.272 198 G HA2 0.086 4.047 3.960 0.000 0.000 0.219 198 G HA3 0.086 4.047 3.960 0.000 0.000 0.219 198 G C 0.207 175.088 174.900 -0.030 0.000 0.952 198 G CA -0.098 44.985 45.100 -0.029 0.000 0.833 198 G HN 0.723 nan 8.290 nan 0.000 0.608 199 A N 0.383 123.183 122.820 -0.033 0.000 2.546 199 A HA 0.538 4.859 4.320 0.000 0.000 0.243 199 A C 1.229 178.796 177.584 -0.029 0.000 1.063 199 A CA 1.046 53.064 52.037 -0.031 0.000 0.757 199 A CB 0.416 19.395 19.000 -0.035 0.000 0.991 199 A HN 0.332 nan 8.150 nan 0.000 0.503 200 Q N 1.035 120.823 119.800 -0.021 0.000 2.331 200 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 200 Q C -0.166 175.827 176.000 -0.012 0.000 0.944 200 Q CA 1.056 56.847 55.803 -0.020 0.000 0.892 200 Q CB 0.119 28.852 28.738 -0.009 0.000 0.983 200 Q HN 0.798 nan 8.270 nan 0.000 0.482 201 I N 0.535 121.112 120.570 0.013 0.000 2.545 201 I HA 0.324 4.494 4.170 0.000 0.000 0.292 201 I C -0.877 175.248 176.117 0.013 0.000 1.040 201 I CA -1.038 60.289 61.300 0.045 0.000 1.068 201 I CB 1.997 40.077 38.000 0.132 0.000 1.251 201 I HN -0.109 nan 8.210 nan 0.000 0.424 202 I N 4.859 125.433 120.570 0.006 0.000 2.404 202 I HA 0.390 4.561 4.170 0.000 0.000 0.293 202 I C -0.159 175.951 176.117 -0.012 0.000 0.992 202 I CA -0.638 60.651 61.300 -0.018 0.000 1.149 202 I CB 1.621 39.600 38.000 -0.036 0.000 1.315 202 I HN 0.589 nan 8.210 nan 0.000 0.446 203 K N 3.806 124.180 120.400 -0.045 0.000 2.292 203 K HA 0.670 4.990 4.320 0.000 0.000 0.257 203 K C -0.657 175.854 176.600 -0.150 0.000 0.940 203 K CA -0.197 56.045 56.287 -0.075 0.000 0.811 203 K CB 1.830 34.280 32.500 -0.084 0.000 1.120 203 K HN 0.777 nan 8.250 nan 0.000 0.428 204 T N 1.769 116.202 114.554 -0.201 0.000 2.671 204 T HA 0.397 4.747 4.350 0.000 0.000 0.300 204 T C -1.722 172.696 174.700 -0.470 0.000 1.238 204 T CA -0.541 61.358 62.100 -0.334 0.000 1.020 204 T CB 0.281 69.038 68.868 -0.185 0.000 1.503 204 T HN 0.366 nan 8.240 nan 0.000 0.497 205 Y N 0.652 120.737 120.300 -0.358 0.000 2.376 205 Y HA 0.563 5.114 4.550 0.000 0.000 0.325 205 Y C -0.069 175.681 175.900 -0.250 0.000 1.199 205 Y CA -0.753 57.174 58.100 -0.288 0.000 1.206 205 Y CB 0.712 38.986 38.460 -0.311 0.000 1.229 205 Y HN 0.622 nan 8.280 nan 0.000 0.480 206 Y N 1.291 121.557 120.300 -0.056 0.000 2.336 206 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 206 Y C -0.811 175.047 175.900 -0.070 0.000 1.211 206 Y CA -0.327 57.604 58.100 -0.281 0.000 1.346 206 Y CB 0.661 38.892 38.460 -0.383 0.000 1.271 206 Y HN 0.360 nan 8.280 nan 0.000 0.538 207 V N 6.598 125.960 119.914 -0.921 0.000 2.588 207 V HA 0.136 4.256 4.120 0.000 0.000 0.304 207 V C 0.326 176.089 176.094 -0.553 0.000 1.042 207 V CA -0.584 61.494 62.300 -0.369 0.000 0.877 207 V CB 1.826 33.677 31.823 0.046 0.000 0.996 207 V HN 0.957 nan 8.190 nan 0.000 0.425 208 E N 2.511 122.672 120.200 -0.066 0.000 2.150 208 E HA -0.057 4.294 4.350 0.000 0.000 0.193 208 E C 0.832 177.472 176.600 0.067 0.000 0.985 208 E CA 0.928 57.394 56.400 0.110 0.000 0.814 208 E CB 0.302 30.102 29.700 0.168 0.000 0.752 208 E HN 0.402 nan 8.360 nan 0.000 0.466 209 K N -0.783 119.643 120.400 0.044 0.000 2.450 209 K HA 0.302 4.622 4.320 0.000 0.000 0.257 209 K C -0.402 176.235 176.600 0.061 0.000 0.953 209 K CA 0.287 56.611 56.287 0.062 0.000 0.844 209 K CB 1.378 33.917 32.500 0.065 0.000 1.103 209 K HN 0.188 nan 8.250 nan 0.000 0.429 210 G N 4.095 112.937 108.800 0.070 0.000 2.141 210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 210 G C 0.309 175.250 174.900 0.068 0.000 0.984 210 G CA 0.134 45.272 45.100 0.064 0.000 0.660 210 G HN 0.688 nan 8.290 nan 0.000 0.525 211 F N 1.498 121.379 119.950 -0.115 0.000 2.202 211 F HA -0.027 4.500 4.527 0.000 0.000 0.301 211 F C 2.379 178.144 175.800 -0.060 0.000 1.082 211 F CA 2.377 60.286 58.000 -0.152 0.000 1.313 211 F CB 0.083 38.895 39.000 -0.314 0.000 1.024 211 F HN 0.428 nan 8.300 nan 0.000 0.495 212 E N -0.099 120.100 120.200 -0.002 0.000 2.118 212 E HA -0.253 4.097 4.350 0.000 0.000 0.195 212 E C 2.278 178.798 176.600 -0.133 0.000 0.992 212 E CA 1.407 57.768 56.400 -0.065 0.000 0.804 212 E CB -0.307 29.402 29.700 0.016 0.000 0.741 212 E HN 0.474 nan 8.360 nan 0.000 0.458 213 R N 0.495 120.938 120.500 -0.096 0.000 2.092 213 R HA -0.044 4.296 4.340 0.000 0.000 0.231 213 R C 2.475 178.692 176.300 -0.139 0.000 1.119 213 R CA 0.879 56.927 56.100 -0.087 0.000 0.970 213 R CB -0.211 30.065 30.300 -0.040 0.000 0.864 213 R HN 0.183 nan 8.270 nan 0.000 0.440 214 I N -0.079 120.363 120.570 -0.213 0.000 2.142 214 I HA -0.279 3.891 4.170 0.000 0.000 0.240 214 I C 2.157 178.083 176.117 -0.318 0.000 1.078 214 I CA 1.295 62.440 61.300 -0.258 0.000 1.343 214 I CB -0.348 37.448 38.000 -0.340 0.000 1.046 214 I HN 0.005 nan 8.210 nan 0.000 0.405 215 V N 1.161 120.788 119.914 -0.478 0.000 2.287 215 V HA -0.316 3.804 4.120 0.000 0.000 0.248 215 V C 2.719 178.693 176.094 -0.201 0.000 1.053 215 V CA 2.138 64.226 62.300 -0.352 0.000 1.027 215 V CB -0.946 30.667 31.823 -0.349 0.000 0.646 215 V HN 0.512 nan 8.190 nan 0.000 0.447 216 A N 0.227 122.947 122.820 -0.167 0.000 1.933 216 A HA -0.084 4.236 4.320 0.000 0.000 0.218 216 A C 2.336 179.863 177.584 -0.095 0.000 1.175 216 A CA 1.844 53.815 52.037 -0.109 0.000 0.628 216 A CB -1.050 17.900 19.000 -0.083 0.000 0.814 216 A HN 0.562 nan 8.150 nan 0.000 0.444 217 G N -1.761 106.978 108.800 -0.101 0.000 2.534 217 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 217 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 217 G C 0.644 175.494 174.900 -0.082 0.000 1.128 217 G CA 0.835 45.886 45.100 -0.081 0.000 0.784 217 G HN 0.512 nan 8.290 nan 0.000 0.542 218 C N 2.091 121.330 119.300 -0.102 0.000 2.347 218 C HA 0.533 4.993 4.460 0.000 0.000 0.353 218 C C -0.933 174.004 174.990 -0.089 0.000 1.273 218 C CA -1.841 57.121 59.018 -0.094 0.000 1.861 218 C CB 1.466 29.139 27.740 -0.111 0.000 2.420 218 C HN 0.242 nan 8.230 nan 0.000 0.542 219 P HA 0.080 nan 4.420 nan 0.000 0.255 219 P C -0.123 177.128 177.300 -0.083 0.000 1.248 219 P CA 0.662 63.719 63.100 -0.073 0.000 0.807 219 P CB -0.100 31.565 31.700 -0.058 0.000 1.150 220 V N -5.316 114.543 119.914 -0.091 0.000 3.160 220 V HA 0.701 4.821 4.120 0.000 0.000 0.310 220 V C -3.175 172.841 176.094 -0.130 0.000 1.181 220 V CA -3.384 58.851 62.300 -0.109 0.000 1.047 220 V CB 1.248 33.021 31.823 -0.084 0.000 1.068 220 V HN -0.368 nan 8.190 nan 0.000 0.441 221 P HA 0.356 nan 4.420 nan 0.000 0.266 221 P C -0.711 176.555 177.300 -0.057 0.000 1.195 221 P CA 0.432 63.403 63.100 -0.215 0.000 0.768 221 P CB 0.313 31.679 31.700 -0.557 0.000 0.838 222 I N 2.596 123.161 120.570 -0.010 0.000 2.474 222 I HA 0.323 4.493 4.170 0.000 0.000 0.294 222 I C -0.470 175.722 176.117 0.125 0.000 1.005 222 I CA -0.854 60.470 61.300 0.040 0.000 1.113 222 I CB 1.887 39.883 38.000 -0.006 0.000 1.289 222 I HN -0.028 nan 8.210 nan 0.000 0.436 223 V N 6.869 126.850 119.914 0.113 0.000 2.680 223 V HA 0.482 4.602 4.120 0.000 0.000 0.309 223 V C -0.280 175.847 176.094 0.055 0.000 1.052 223 V CA -0.659 61.703 62.300 0.104 0.000 0.908 223 V CB 2.187 34.055 31.823 0.075 0.000 1.001 223 V HN 0.548 nan 8.190 nan 0.000 0.431 224 I N 2.123 122.729 120.570 0.060 0.000 2.412 224 I HA 0.936 5.107 4.170 0.000 0.000 0.296 224 I C 0.205 176.309 176.117 -0.022 0.000 0.987 224 I CA -0.387 60.923 61.300 0.017 0.000 1.180 224 I CB 1.702 39.738 38.000 0.060 0.000 1.340 224 I HN 0.599 nan 8.210 nan 0.000 0.455 225 A N 4.090 126.841 122.820 -0.115 0.000 2.316 225 A HA 0.621 4.941 4.320 0.000 0.000 0.284 225 A C 1.180 178.847 177.584 0.140 0.000 1.115 225 A CA -0.006 52.014 52.037 -0.029 0.000 0.812 225 A CB 0.775 19.662 19.000 -0.188 0.000 1.064 225 A HN 1.055 nan 8.150 nan 0.000 0.489 226 G N 0.624 109.527 108.800 0.172 0.000 2.403 226 G HA2 0.414 4.374 3.960 0.000 0.000 0.216 226 G HA3 0.414 4.374 3.960 0.000 0.000 0.216 226 G C 1.152 176.172 174.900 0.200 0.000 1.154 226 G CA 0.972 46.160 45.100 0.147 0.000 0.784 226 G HN 2.297 nan 8.290 nan 0.000 0.538 227 G N 0.173 109.149 108.800 0.294 0.000 2.642 227 G HA2 -0.183 3.777 3.960 0.000 0.000 0.231 227 G HA3 -0.183 3.777 3.960 0.000 0.000 0.231 227 G C 0.140 175.098 174.900 0.097 0.000 1.338 227 G CA 0.081 45.313 45.100 0.220 0.000 0.883 227 G HN 1.095 nan 8.290 nan 0.000 0.570 228 K N 0.199 120.624 120.400 0.042 0.000 2.440 228 K HA 0.455 4.775 4.320 0.000 0.000 0.270 228 K C 0.513 177.098 176.600 -0.025 0.000 0.980 228 K CA 0.309 56.597 56.287 0.003 0.000 0.953 228 K CB 0.574 33.072 32.500 -0.003 0.000 0.925 228 K HN 0.688 nan 8.250 nan 0.000 0.497 229 K N 2.286 122.650 120.400 -0.061 0.000 2.489 229 K HA 0.069 4.389 4.320 0.000 0.000 0.278 229 K C -0.962 175.605 176.600 -0.056 0.000 1.000 229 K CA 0.258 56.493 56.287 -0.087 0.000 1.012 229 K CB 0.231 32.664 32.500 -0.111 0.000 0.903 229 K HN 0.598 nan 8.250 nan 0.000 0.485 230 L N 5.368 126.555 121.223 -0.060 0.000 2.309 230 L HA 0.577 4.918 4.340 0.000 0.000 0.261 230 L C -2.144 174.698 176.870 -0.047 0.000 1.021 230 L CA -2.765 52.050 54.840 -0.042 0.000 0.823 230 L CB 2.051 44.089 42.059 -0.035 0.000 1.366 230 L HN 0.684 nan 8.230 nan 0.000 0.423 231 P HA 0.036 nan 4.420 nan 0.000 0.265 231 P C -0.318 176.961 177.300 -0.036 0.000 1.193 231 P CA 0.011 63.107 63.100 -0.007 0.000 0.765 231 P CB 0.959 32.675 31.700 0.027 0.000 0.823 232 E N 2.305 122.451 120.200 -0.091 0.000 2.070 232 E HA -0.227 4.123 4.350 0.000 0.000 0.197 232 E C 2.077 178.612 176.600 -0.108 0.000 1.004 232 E CA 1.311 57.561 56.400 -0.250 0.000 0.805 232 E CB -0.472 28.810 29.700 -0.696 0.000 0.744 232 E HN 0.392 nan 8.360 nan 0.000 0.451 233 R N 0.985 121.562 120.500 0.128 0.000 2.119 233 R HA -0.225 4.115 4.340 0.000 0.000 0.246 233 R C 1.822 178.166 176.300 0.073 0.000 1.146 233 R CA 1.914 58.179 56.100 0.275 0.000 0.962 233 R CB -0.187 30.275 30.300 0.269 0.000 0.863 233 R HN 0.355 nan 8.270 nan 0.000 0.442 234 E N -0.537 119.678 120.200 0.024 0.000 2.107 234 E HA -0.114 4.236 4.350 0.000 0.000 0.191 234 E C 1.978 178.555 176.600 -0.039 0.000 0.982 234 E CA 0.948 57.342 56.400 -0.011 0.000 0.809 234 E CB -0.084 29.609 29.700 -0.010 0.000 0.756 234 E HN 0.429 nan 8.360 nan 0.000 0.459 235 A N 1.513 124.299 122.820 -0.057 0.000 1.877 235 A HA -0.167 4.153 4.320 0.000 0.000 0.216 235 A C 2.225 179.766 177.584 -0.072 0.000 1.186 235 A CA 1.057 53.048 52.037 -0.077 0.000 0.620 235 A CB -0.727 18.212 19.000 -0.101 0.000 0.822 235 A HN 0.120 nan 8.150 nan 0.000 0.443 236 L N -0.768 120.417 121.223 -0.062 0.000 2.042 236 L HA -0.217 4.123 4.340 0.000 0.000 0.210 236 L C 2.764 179.654 176.870 0.034 0.000 1.076 236 L CA 1.638 56.469 54.840 -0.015 0.000 0.749 236 L CB -0.621 41.437 42.059 -0.001 0.000 0.893 236 L HN 0.428 nan 8.230 nan 0.000 0.432 237 E N 0.252 120.457 120.200 0.009 0.000 2.058 237 E HA -0.289 4.061 4.350 0.000 0.000 0.194 237 E C 2.162 178.749 176.600 -0.021 0.000 0.997 237 E CA 1.840 58.249 56.400 0.015 0.000 0.801 237 E CB -0.172 29.510 29.700 -0.029 0.000 0.746 237 E HN 0.477 nan 8.360 nan 0.000 0.450 238 M N -0.014 119.505 119.600 -0.136 0.000 2.080 238 M HA -0.222 4.258 4.480 0.000 0.000 0.260 238 M C 2.519 178.617 176.300 -0.337 0.000 1.068 238 M CA 1.855 56.944 55.300 -0.352 0.000 1.109 238 M CB -0.401 32.028 32.600 -0.285 0.000 1.342 238 M HN 0.134 nan 8.290 nan 0.000 0.405 239 C N -0.083 119.131 119.300 -0.144 0.000 2.393 239 C HA -0.229 4.231 4.460 0.000 0.000 0.276 239 C C 2.317 177.278 174.990 -0.049 0.000 1.215 239 C CA 1.399 60.367 59.018 -0.084 0.000 1.743 239 C CB -1.633 26.100 27.740 -0.012 0.000 2.044 239 C HN 0.927 nan 8.230 nan 0.000 0.464 240 W N 1.018 122.247 121.300 -0.118 0.000 2.321 240 W HA -0.206 4.454 4.660 0.000 0.000 0.306 240 W C 2.543 179.018 176.519 -0.073 0.000 1.217 240 W CA 1.731 59.036 57.345 -0.067 0.000 1.257 240 W CB -0.339 29.093 29.460 -0.046 0.000 1.145 240 W HN 0.342 nan 8.180 nan 0.000 0.509 241 Q N 0.020 119.893 119.800 0.122 0.000 2.050 241 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 241 Q C 2.392 178.331 176.000 -0.102 0.000 0.980 241 Q CA 1.933 57.745 55.803 0.016 0.000 0.840 241 Q CB -1.374 27.295 28.738 -0.115 0.000 0.898 241 Q HN 0.438 nan 8.270 nan 0.000 0.424 242 A N 1.300 123.971 122.820 -0.247 0.000 1.877 242 A HA -0.169 4.152 4.320 0.000 0.000 0.216 242 A C 2.094 179.699 177.584 0.034 0.000 1.186 242 A CA 1.297 53.274 52.037 -0.100 0.000 0.620 242 A CB -0.526 18.367 19.000 -0.178 0.000 0.822 242 A HN 0.249 nan 8.150 nan 0.000 0.443 243 I N 0.431 120.937 120.570 -0.106 0.000 2.142 243 I HA -0.220 3.950 4.170 0.000 0.000 0.240 243 I C 2.190 178.182 176.117 -0.209 0.000 1.078 243 I CA 2.144 63.363 61.300 -0.134 0.000 1.343 243 I CB -1.631 36.245 38.000 -0.206 0.000 1.046 243 I HN 0.408 nan 8.210 nan 0.000 0.405 244 D N 0.805 120.938 120.400 -0.445 0.000 2.190 244 D HA -0.235 4.405 4.640 0.000 0.000 0.200 244 D C 1.809 178.018 176.300 -0.151 0.000 0.992 244 D CA 1.312 55.021 54.000 -0.485 0.000 0.854 244 D CB 0.016 40.260 40.800 -0.927 0.000 0.936 244 D HN 0.423 nan 8.370 nan 0.000 0.462 245 Q N -1.483 118.323 119.800 0.010 0.000 2.222 245 Q HA 0.328 4.668 4.340 0.000 0.000 0.206 245 Q C 0.850 176.942 176.000 0.153 0.000 0.877 245 Q CA 0.333 56.231 55.803 0.159 0.000 0.958 245 Q CB 0.900 29.871 28.738 0.388 0.000 1.075 245 Q HN 0.355 nan 8.270 nan 0.000 0.483 246 G N 0.314 109.159 108.800 0.075 0.000 2.159 246 G HA2 -0.252 3.708 3.960 0.000 0.000 0.227 246 G HA3 -0.252 3.708 3.960 0.000 0.000 0.227 246 G C 0.255 175.189 174.900 0.058 0.000 0.986 246 G CA -0.164 44.952 45.100 0.027 0.000 0.651 246 G HN 0.507 nan 8.290 nan 0.000 0.523 247 A N 0.138 123.065 122.820 0.179 0.000 2.425 247 A HA 0.691 5.011 4.320 0.000 0.000 0.242 247 A C 1.445 179.087 177.584 0.097 0.000 1.077 247 A CA 1.170 53.322 52.037 0.191 0.000 0.781 247 A CB 0.472 19.652 19.000 0.300 0.000 1.020 247 A HN 0.988 nan 8.150 nan 0.000 0.494 248 S N 0.034 115.803 115.700 0.115 0.000 2.535 248 S HA 0.439 4.909 4.470 0.000 0.000 0.214 248 S C 0.719 175.469 174.600 0.249 0.000 0.980 248 S CA 0.426 58.718 58.200 0.152 0.000 0.907 248 S CB 0.154 63.423 63.200 0.114 0.000 0.790 248 S HN 1.462 nan 8.310 nan 0.000 0.510 249 G N 0.818 109.728 108.800 0.183 0.000 2.523 249 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 249 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 249 G C -1.635 173.311 174.900 0.077 0.000 1.450 249 G CA -0.285 44.881 45.100 0.110 0.000 0.790 249 G HN 0.509 nan 8.290 nan 0.000 0.496 250 V N -1.773 118.168 119.914 0.046 0.000 2.876 250 V HA 0.859 4.979 4.120 0.000 0.000 0.312 250 V C -1.641 174.474 176.094 0.035 0.000 1.085 250 V CA -0.945 61.376 62.300 0.035 0.000 0.945 250 V CB 2.147 33.982 31.823 0.020 0.000 1.017 250 V HN 0.821 nan 8.190 nan 0.000 0.428 251 D N 5.131 125.557 120.400 0.043 0.000 2.462 251 D HA 0.448 5.088 4.640 0.000 0.000 0.245 251 D C -0.461 175.900 176.300 0.101 0.000 1.122 251 D CA -0.478 53.566 54.000 0.075 0.000 0.864 251 D CB 1.424 42.267 40.800 0.072 0.000 1.098 251 D HN 0.558 nan 8.370 nan 0.000 0.541 252 M N 3.695 123.357 119.600 0.104 0.000 2.069 252 M HA 0.344 4.824 4.480 0.000 0.000 0.349 252 M C 1.083 177.492 176.300 0.181 0.000 1.194 252 M CA -0.463 54.892 55.300 0.093 0.000 1.081 252 M CB 0.787 33.403 32.600 0.027 0.000 1.500 252 M HN 0.545 nan 8.290 nan 0.000 0.438 253 G N 2.985 111.938 108.800 0.255 0.000 2.583 253 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 253 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 253 G C 1.391 176.192 174.900 -0.165 0.000 1.481 253 G CA 0.105 45.568 45.100 0.605 0.000 0.948 253 G HN 0.535 nan 8.290 nan 0.000 0.511 254 R N 0.614 120.812 120.500 -0.503 0.000 2.119 254 R HA -0.059 4.281 4.340 0.000 0.000 0.246 254 R C 2.280 178.129 176.300 -0.750 0.000 1.146 254 R CA 1.437 56.889 56.100 -1.080 0.000 0.962 254 R CB -0.395 29.668 30.300 -0.395 0.000 0.863 254 R HN 0.285 nan 8.270 nan 0.000 0.442 255 N N -0.075 118.412 118.700 -0.355 0.000 2.585 255 N HA -0.100 4.641 4.740 0.000 0.000 0.188 255 N C 1.108 176.483 175.510 -0.224 0.000 1.102 255 N CA 0.990 53.901 53.050 -0.231 0.000 0.920 255 N CB 0.207 38.617 38.487 -0.128 0.000 0.963 255 N HN 0.325 nan 8.380 nan 0.000 0.447 256 I N -0.807 119.604 120.570 -0.266 0.000 3.523 256 I HA -0.050 4.120 4.170 0.000 0.000 0.244 256 I C 1.637 177.689 176.117 -0.108 0.000 1.110 256 I CA 0.206 61.439 61.300 -0.111 0.000 1.517 256 I CB -0.586 37.450 38.000 0.060 0.000 1.505 256 I HN -0.093 nan 8.210 nan 0.000 0.460 257 F N 1.240 121.193 119.950 0.006 0.000 2.333 257 F HA -0.094 4.433 4.527 0.000 0.000 0.300 257 F C 2.226 178.010 175.800 -0.027 0.000 1.083 257 F CA 0.857 58.848 58.000 -0.015 0.000 1.395 257 F CB -0.988 38.012 39.000 -0.001 0.000 1.056 257 F HN 0.084 nan 8.300 nan 0.000 0.529 258 Q N 0.421 120.009 119.800 -0.352 0.000 2.402 258 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 258 Q C 1.008 176.932 176.000 -0.127 0.000 0.919 258 Q CA 0.112 55.789 55.803 -0.210 0.000 0.923 258 Q CB 0.205 28.764 28.738 -0.299 0.000 1.048 258 Q HN 0.379 nan 8.270 nan 0.000 0.515 259 S N 0.846 116.473 115.700 -0.122 0.000 2.568 259 S HA -0.059 4.411 4.470 0.000 0.000 0.282 259 S C 0.574 175.159 174.600 -0.024 0.000 1.338 259 S CA -0.396 57.775 58.200 -0.048 0.000 1.045 259 S CB 0.526 63.707 63.200 -0.031 0.000 0.873 259 S HN 0.180 nan 8.310 nan 0.000 0.516 260 D N 1.299 121.698 120.400 -0.002 0.000 2.264 260 D HA -0.032 4.608 4.640 0.000 0.000 0.208 260 D C 0.157 176.238 176.300 -0.364 0.000 0.966 260 D CA 1.152 55.051 54.000 -0.168 0.000 0.864 260 D CB -0.054 40.626 40.800 -0.199 0.000 0.933 260 D HN 0.620 nan 8.370 nan 0.000 0.499 261 H N -0.690 118.406 119.070 0.043 0.000 2.348 261 H HA 0.187 4.743 4.556 0.000 0.000 0.232 261 H C -1.770 173.591 175.328 0.055 0.000 1.419 261 H CA -1.378 54.695 56.048 0.041 0.000 1.416 261 H CB 1.669 31.453 29.762 0.036 0.000 1.510 261 H HN -0.036 nan 8.280 nan 0.000 0.507 262 P HA -0.174 nan 4.420 nan 0.000 0.213 262 P C 1.906 179.203 177.300 -0.006 0.000 1.170 262 P CA 0.748 63.861 63.100 0.022 0.000 0.898 262 P CB 0.457 32.156 31.700 -0.002 0.000 0.787 263 V N 0.114 119.990 119.914 -0.062 0.000 2.332 263 V HA -0.290 3.830 4.120 0.000 0.000 0.248 263 V C 2.471 178.484 176.094 -0.135 0.000 1.055 263 V CA 2.272 64.445 62.300 -0.211 0.000 1.038 263 V CB -1.795 29.845 31.823 -0.306 0.000 0.651 263 V HN 0.106 nan 8.190 nan 0.000 0.450 264 A N -0.573 122.243 122.820 -0.005 0.000 1.883 264 A HA -0.300 4.020 4.320 0.000 0.000 0.217 264 A C 2.169 179.834 177.584 0.134 0.000 1.186 264 A CA 2.482 54.560 52.037 0.068 0.000 0.624 264 A CB -0.585 18.469 19.000 0.090 0.000 0.822 264 A HN 0.463 nan 8.150 nan 0.000 0.444 265 M N -0.144 119.527 119.600 0.118 0.000 2.080 265 M HA -0.147 4.333 4.480 0.000 0.000 0.260 265 M C 2.120 178.391 176.300 -0.050 0.000 1.068 265 M CA 1.949 57.212 55.300 -0.061 0.000 1.109 265 M CB -0.704 31.822 32.600 -0.124 0.000 1.342 265 M HN 0.462 nan 8.290 nan 0.000 0.405 266 M N -0.316 119.264 119.600 -0.033 0.000 2.117 266 M HA -0.248 4.232 4.480 0.000 0.000 0.262 266 M C 1.882 178.175 176.300 -0.012 0.000 1.065 266 M CA 1.708 56.998 55.300 -0.016 0.000 1.114 266 M CB -0.731 31.872 32.600 0.004 0.000 1.361 266 M HN 0.229 nan 8.290 nan 0.000 0.408 267 K N 0.701 121.089 120.400 -0.020 0.000 2.147 267 K HA -0.072 4.248 4.320 0.000 0.000 0.205 267 K C 2.151 178.771 176.600 0.034 0.000 1.049 267 K CA 1.485 57.780 56.287 0.014 0.000 0.936 267 K CB -0.507 31.997 32.500 0.007 0.000 0.722 267 K HN 0.306 nan 8.250 nan 0.000 0.446 268 A N 1.743 124.578 122.820 0.025 0.000 1.865 268 A HA -0.138 4.183 4.320 0.000 0.000 0.217 268 A C 2.532 180.130 177.584 0.023 0.000 1.191 268 A CA 1.726 53.778 52.037 0.025 0.000 0.623 268 A CB -0.828 18.149 19.000 -0.039 0.000 0.826 268 A HN 0.083 nan 8.150 nan 0.000 0.444 269 V N 0.476 120.386 119.914 -0.007 0.000 2.343 269 V HA -0.302 3.818 4.120 0.000 0.000 0.247 269 V C 2.664 178.755 176.094 -0.005 0.000 1.051 269 V CA 2.051 64.349 62.300 -0.003 0.000 1.036 269 V CB -1.044 30.770 31.823 -0.014 0.000 0.654 269 V HN 0.616 nan 8.190 nan 0.000 0.451 270 Q N 0.350 120.131 119.800 -0.033 0.000 2.077 270 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 270 Q C 2.475 178.449 176.000 -0.043 0.000 0.989 270 Q CA 2.080 57.810 55.803 -0.121 0.000 0.853 270 Q CB -0.584 28.099 28.738 -0.093 0.000 0.907 270 Q HN 0.666 nan 8.270 nan 0.000 0.418 271 A N 0.871 123.745 122.820 0.090 0.000 1.858 271 A HA -0.144 4.176 4.320 0.000 0.000 0.216 271 A C 2.474 180.154 177.584 0.161 0.000 1.190 271 A CA 1.659 53.814 52.037 0.197 0.000 0.617 271 A CB -0.907 18.196 19.000 0.173 0.000 0.827 271 A HN 0.204 nan 8.150 nan 0.000 0.443 272 V N -0.390 119.603 119.914 0.132 0.000 2.287 272 V HA -0.253 3.867 4.120 0.000 0.000 0.248 272 V C 2.584 178.725 176.094 0.078 0.000 1.053 272 V CA 2.138 64.529 62.300 0.152 0.000 1.027 272 V CB -0.805 31.111 31.823 0.155 0.000 0.646 272 V HN 0.385 nan 8.190 nan 0.000 0.447 273 V N -0.549 119.403 119.914 0.062 0.000 2.229 273 V HA -0.241 3.879 4.120 0.000 0.000 0.243 273 V C 2.235 178.389 176.094 0.101 0.000 1.042 273 V CA 2.262 64.612 62.300 0.083 0.000 1.000 273 V CB -0.846 31.073 31.823 0.160 0.000 0.637 273 V HN 0.615 nan 8.190 nan 0.000 0.446 274 H N -1.307 117.647 119.070 -0.193 0.000 2.415 274 H HA -0.007 4.549 4.556 0.000 0.000 0.297 274 H C 2.027 177.200 175.328 -0.259 0.000 1.048 274 H CA 1.323 57.187 56.048 -0.308 0.000 1.365 274 H CB 0.213 29.634 29.762 -0.570 0.000 1.421 274 H HN 0.490 nan 8.280 nan 0.000 0.533 275 H N -0.486 118.685 119.070 0.169 0.000 2.575 275 H HA 0.087 4.643 4.556 0.000 0.000 0.267 275 H C 0.747 176.131 175.328 0.094 0.000 0.966 275 H CA -0.027 56.088 56.048 0.111 0.000 1.165 275 H CB 0.584 30.404 29.762 0.097 0.000 1.433 275 H HN 0.361 nan 8.280 nan 0.000 0.544 276 N N 0.498 119.304 118.700 0.176 0.000 2.984 276 N HA -0.163 4.577 4.740 0.000 0.000 0.227 276 N C -0.191 175.458 175.510 0.232 0.000 0.903 276 N CA 0.511 53.653 53.050 0.154 0.000 0.995 276 N CB -0.590 37.975 38.487 0.130 0.000 1.065 276 N HN 0.362 nan 8.380 nan 0.000 0.585 277 E N 1.282 121.622 120.200 0.233 0.000 2.508 277 E HA -0.030 4.320 4.350 0.000 0.000 0.266 277 E C 0.855 177.647 176.600 0.320 0.000 1.010 277 E CA 0.678 57.211 56.400 0.221 0.000 0.955 277 E CB 0.460 30.266 29.700 0.177 0.000 0.946 277 E HN 0.364 nan 8.360 nan 0.000 0.454 278 T N -0.384 114.296 114.554 0.209 0.000 2.868 278 T HA 0.328 4.678 4.350 0.000 0.000 0.292 278 T C 1.332 175.993 174.700 -0.065 0.000 1.028 278 T CA -0.040 62.080 62.100 0.034 0.000 1.059 278 T CB 1.250 70.063 68.868 -0.092 0.000 0.991 278 T HN 0.408 nan 8.240 nan 0.000 0.531 279 A N 2.832 125.438 122.820 -0.357 0.000 1.903 279 A HA -0.153 4.167 4.320 0.000 0.000 0.219 279 A C 2.012 179.580 177.584 -0.027 0.000 1.191 279 A CA 2.379 54.336 52.037 -0.134 0.000 0.638 279 A CB -1.200 17.662 19.000 -0.232 0.000 0.823 279 A HN 0.943 nan 8.150 nan 0.000 0.451 280 D N -0.761 119.585 120.400 -0.089 0.000 2.084 280 D HA -0.125 4.515 4.640 0.000 0.000 0.194 280 D C 2.216 178.545 176.300 0.047 0.000 0.990 280 D CA 1.311 55.292 54.000 -0.033 0.000 0.826 280 D CB -0.431 40.316 40.800 -0.089 0.000 0.971 280 D HN 0.440 nan 8.370 nan 0.000 0.453 281 R N 0.702 121.221 120.500 0.031 0.000 2.096 281 R HA -0.134 4.206 4.340 0.000 0.000 0.240 281 R C 2.306 178.671 176.300 0.108 0.000 1.139 281 R CA 1.380 57.518 56.100 0.063 0.000 0.952 281 R CB -0.522 29.812 30.300 0.057 0.000 0.854 281 R HN 0.148 nan 8.270 nan 0.000 0.436 282 A N 0.882 123.772 122.820 0.116 0.000 1.869 282 A HA -0.281 4.039 4.320 0.000 0.000 0.218 282 A C 2.063 179.745 177.584 0.164 0.000 1.203 282 A CA 1.753 53.867 52.037 0.128 0.000 0.638 282 A CB -1.143 17.933 19.000 0.126 0.000 0.831 282 A HN 0.552 nan 8.150 nan 0.000 0.450 283 Y N 0.642 120.976 120.300 0.056 0.000 2.151 283 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 283 Y C 2.388 178.376 175.900 0.147 0.000 1.166 283 Y CA 2.335 60.500 58.100 0.108 0.000 1.163 283 Y CB -0.181 38.313 38.460 0.056 0.000 0.974 283 Y HN 0.507 nan 8.280 nan 0.000 0.511 284 E N 0.168 120.623 120.200 0.424 0.000 2.058 284 E HA -0.233 4.117 4.350 0.000 0.000 0.194 284 E C 2.234 178.912 176.600 0.131 0.000 0.997 284 E CA 1.475 58.040 56.400 0.274 0.000 0.801 284 E CB -0.396 29.386 29.700 0.136 0.000 0.746 284 E HN 0.528 nan 8.360 nan 0.000 0.450 285 L N 0.699 121.981 121.223 0.099 0.000 2.275 285 L HA -0.136 4.204 4.340 0.000 0.000 0.215 285 L C 2.173 179.058 176.870 0.026 0.000 1.119 285 L CA 1.615 56.482 54.840 0.045 0.000 0.790 285 L CB -1.368 40.720 42.059 0.049 0.000 0.919 285 L HN 0.142 nan 8.230 nan 0.000 0.443 286 Y N 1.494 121.732 120.300 -0.102 0.000 2.053 286 Y HA -0.263 4.288 4.550 0.000 0.000 0.277 286 Y C 2.481 178.243 175.900 -0.229 0.000 1.159 286 Y CA 2.242 60.206 58.100 -0.226 0.000 1.125 286 Y CB -0.846 37.331 38.460 -0.471 0.000 0.969 286 Y HN 0.167 nan 8.280 nan 0.000 0.492 287 L N -0.270 120.649 121.223 -0.505 0.000 2.046 287 L HA -0.221 4.119 4.340 0.000 0.000 0.208 287 L C 2.961 179.651 176.870 -0.299 0.000 1.077 287 L CA 1.777 56.317 54.840 -0.500 0.000 0.747 287 L CB -0.949 41.033 42.059 -0.128 0.000 0.896 287 L HN 0.390 nan 8.230 nan 0.000 0.432 288 S N -0.246 115.364 115.700 -0.151 0.000 2.372 288 S HA -0.259 4.211 4.470 0.000 0.000 0.227 288 S C 1.887 176.413 174.600 -0.124 0.000 1.044 288 S CA 1.838 59.978 58.200 -0.100 0.000 1.050 288 S CB -0.219 62.954 63.200 -0.044 0.000 0.901 288 S HN 0.424 nan 8.310 nan 0.000 0.447 289 E N 1.135 121.249 120.200 -0.143 0.000 2.481 289 E HA 0.133 4.483 4.350 0.000 0.000 0.195 289 E C 0.793 177.312 176.600 -0.135 0.000 1.047 289 E CA 0.248 56.582 56.400 -0.109 0.000 0.867 289 E CB -0.080 29.580 29.700 -0.068 0.000 0.858 289 E HN 0.633 nan 8.360 nan 0.000 0.513 290 K N 0.000 120.248 120.400 -0.254 0.000 2.780 290 K HA 0.000 4.320 4.320 0.000 0.000 0.191 290 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 290 K CB 0.000 32.160 32.500 -0.568 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543