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 3glc_1_N 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 XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 0.001 0.000 0.244 10 G C 0.000 174.905 174.900 0.009 0.000 0.946 10 G CA 0.000 45.112 45.100 0.021 0.000 0.502 11 K N 0.577 120.997 120.400 0.032 0.000 2.207 11 K HA 0.522 4.843 4.320 0.001 0.000 0.255 11 K C -1.659 174.934 176.600 -0.013 0.000 0.941 11 K CA -0.880 55.389 56.287 -0.030 0.000 0.825 11 K CB 2.363 34.856 32.500 -0.011 0.000 1.119 11 K HN 0.070 nan 8.250 nan 0.000 0.430 12 D N 2.250 122.561 120.400 -0.148 0.000 2.454 12 D HA 0.218 4.859 4.640 0.001 0.000 0.247 12 D C -0.407 175.803 176.300 -0.151 0.000 1.129 12 D CA -0.471 53.493 54.000 -0.061 0.000 0.877 12 D CB 0.364 41.144 40.800 -0.033 0.000 1.082 12 D HN 0.347 nan 8.370 nan 0.000 0.537 13 F N 2.256 122.207 119.950 0.002 0.000 2.789 13 F HA 0.194 4.722 4.527 0.001 0.000 0.300 13 F C 1.176 176.978 175.800 0.003 0.000 1.132 13 F CA -0.219 57.783 58.000 0.002 0.000 1.404 13 F CB 0.107 39.108 39.000 0.002 0.000 1.114 13 F HN 0.235 nan 8.300 nan 0.000 0.584 14 R N 0.127 120.717 120.500 0.150 0.000 3.264 14 R HA -0.196 4.145 4.340 0.001 0.000 0.251 14 R C 1.130 177.487 176.300 0.094 0.000 0.971 14 R CA 0.770 56.924 56.100 0.089 0.000 0.658 14 R CB -2.832 27.498 30.300 0.050 0.000 1.095 14 R HN 0.452 nan 8.270 nan 0.000 0.443 15 T N -2.298 112.319 114.554 0.105 0.000 3.077 15 T HA -0.133 4.218 4.350 0.001 0.000 0.269 15 T C 1.276 176.002 174.700 0.044 0.000 1.146 15 T CA 1.318 63.461 62.100 0.071 0.000 1.091 15 T CB -0.078 68.817 68.868 0.045 0.000 0.892 15 T HN 0.495 nan 8.240 nan 0.000 0.533 16 D N 0.102 120.527 120.400 0.042 0.000 2.349 16 D HA 0.001 4.641 4.640 0.001 0.000 0.215 16 D C 0.899 177.215 176.300 0.028 0.000 1.016 16 D CA 0.149 54.167 54.000 0.029 0.000 0.870 16 D CB -0.220 40.596 40.800 0.026 0.000 0.917 16 D HN 0.560 nan 8.370 nan 0.000 0.524 17 Q N 1.092 120.912 119.800 0.034 0.000 2.401 17 Q HA 0.375 4.715 4.340 0.001 0.000 0.260 17 Q C -2.674 173.346 176.000 0.033 0.000 1.034 17 Q CA -1.884 53.937 55.803 0.030 0.000 0.737 17 Q CB 1.865 30.619 28.738 0.028 0.000 1.227 17 Q HN -0.069 nan 8.270 nan 0.000 0.488 18 P HA 0.030 nan 4.420 nan 0.000 0.275 18 P C -0.998 176.320 177.300 0.030 0.000 1.228 18 P CA -0.383 62.734 63.100 0.029 0.000 0.786 18 P CB 0.698 32.412 31.700 0.023 0.000 0.927 19 Q N 1.916 121.736 119.800 0.033 0.000 2.349 19 Q HA 0.065 4.405 4.340 0.001 0.000 0.287 19 Q C -0.470 175.548 176.000 0.030 0.000 1.044 19 Q CA 0.472 56.295 55.803 0.033 0.000 0.918 19 Q CB 0.381 29.140 28.738 0.035 0.000 1.242 19 Q HN 0.288 nan 8.270 nan 0.000 0.405 20 K N 3.329 123.748 120.400 0.032 0.000 2.482 20 K HA 0.300 4.621 4.320 0.001 0.000 0.251 20 K C -1.266 175.356 176.600 0.037 0.000 0.936 20 K CA -0.841 55.465 56.287 0.031 0.000 0.791 20 K CB 1.095 33.611 32.500 0.028 0.000 1.213 20 K HN 0.651 nan 8.250 nan 0.000 0.428 21 N N 3.145 121.868 118.700 0.038 0.000 2.513 21 N HA 0.146 4.886 4.740 0.001 0.000 0.268 21 N C -0.345 175.196 175.510 0.051 0.000 1.180 21 N CA 0.145 53.224 53.050 0.048 0.000 0.948 21 N CB 0.524 39.039 38.487 0.046 0.000 1.083 21 N HN 0.459 nan 8.380 nan 0.000 0.455 22 I N 3.610 124.218 120.570 0.064 0.000 2.312 22 I HA 0.182 4.352 4.170 0.001 0.000 0.291 22 I C -1.597 174.570 176.117 0.084 0.000 1.031 22 I CA -1.642 59.698 61.300 0.067 0.000 1.293 22 I CB 0.539 38.583 38.000 0.072 0.000 1.403 22 I HN 0.290 nan 8.210 nan 0.000 0.484 23 P HA 0.109 nan 4.420 nan 0.000 0.271 23 P C -0.898 176.476 177.300 0.123 0.000 1.218 23 P CA -0.219 62.931 63.100 0.083 0.000 0.780 23 P CB 0.422 32.147 31.700 0.041 0.000 0.901 24 F N 1.917 121.850 119.950 -0.029 0.000 2.385 24 F HA 0.280 4.807 4.527 0.000 0.000 0.360 24 F C 1.349 177.119 175.800 -0.051 0.000 1.122 24 F CA -0.212 57.760 58.000 -0.047 0.000 1.090 24 F CB 1.113 40.075 39.000 -0.063 0.000 1.150 24 F HN 0.377 nan 8.300 nan 0.000 0.472 25 T N 2.996 117.269 114.554 -0.469 0.000 3.037 25 T HA 0.102 4.452 4.350 0.001 0.000 0.252 25 T C 0.727 175.197 174.700 -0.383 0.000 1.073 25 T CA -0.144 61.767 62.100 -0.316 0.000 1.091 25 T CB -0.258 68.478 68.868 -0.221 0.000 0.935 25 T HN 0.389 nan 8.240 nan 0.000 0.488 26 L N 3.229 124.055 121.223 -0.661 0.000 2.667 26 L HA 0.124 4.464 4.340 0.001 0.000 0.278 26 L C 0.589 177.285 176.870 -0.291 0.000 1.217 26 L CA 0.008 54.550 54.840 -0.496 0.000 0.935 26 L CB -0.287 41.427 42.059 -0.574 0.000 1.193 26 L HN 0.270 nan 8.230 nan 0.000 0.493 27 K N 5.227 125.469 120.400 -0.263 0.000 2.441 27 K HA 0.073 4.393 4.320 0.001 0.000 0.273 27 K C 1.138 177.654 176.600 -0.139 0.000 1.090 27 K CA 0.945 57.122 56.287 -0.184 0.000 1.158 27 K CB -0.329 32.057 32.500 -0.191 0.000 0.847 27 K HN 1.028 nan 8.250 nan 0.000 0.483 28 G N 3.050 111.800 108.800 -0.084 0.000 2.168 28 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 28 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 28 G C 0.407 175.300 174.900 -0.011 0.000 0.977 28 G CA 0.289 45.360 45.100 -0.049 0.000 0.659 28 G HN 0.687 nan 8.290 nan 0.000 0.533 29 C N 0.695 120.012 119.300 0.029 0.000 2.863 29 C HA 0.597 5.057 4.460 0.001 0.000 0.284 29 C C 2.288 177.408 174.990 0.216 0.000 1.426 29 C CA 0.090 59.178 59.018 0.117 0.000 1.782 29 C CB -0.313 27.547 27.740 0.201 0.000 2.554 29 C HN 0.742 nan 8.230 nan 0.000 0.566 30 G N 0.444 109.336 108.800 0.152 0.000 2.920 30 G HA2 0.301 4.261 3.960 0.001 0.000 0.208 30 G HA3 0.301 4.261 3.960 0.001 0.000 0.208 30 G C 0.913 175.855 174.900 0.071 0.000 1.159 30 G CA 0.916 46.115 45.100 0.165 0.000 0.784 30 G HN 0.621 nan 8.290 nan 0.000 0.535 31 A N 0.327 123.167 122.820 0.033 0.000 2.855 31 A HA 0.698 5.018 4.320 0.001 0.000 0.301 31 A C 0.004 177.579 177.584 -0.015 0.000 1.076 31 A CA -0.415 51.626 52.037 0.005 0.000 1.004 31 A CB 0.031 19.035 19.000 0.007 0.000 1.152 31 A HN 0.201 nan 8.150 nan 0.000 0.531 32 L N -0.610 120.585 121.223 -0.046 0.000 2.322 32 L HA 0.460 4.800 4.340 0.001 0.000 0.269 32 L C 0.014 176.834 176.870 -0.083 0.000 1.012 32 L CA -1.114 53.688 54.840 -0.063 0.000 0.815 32 L CB 1.361 43.374 42.059 -0.078 0.000 1.295 32 L HN 0.310 nan 8.230 nan 0.000 0.438 33 D N -0.197 120.177 120.400 -0.043 0.000 2.400 33 D HA -0.097 4.543 4.640 0.001 0.000 0.238 33 D C 0.667 176.962 176.300 -0.007 0.000 1.157 33 D CA 0.293 54.293 54.000 0.000 0.000 0.889 33 D CB 0.789 41.607 40.800 0.031 0.000 1.199 33 D HN 0.413 nan 8.370 nan 0.000 0.436 34 W N 2.699 123.926 121.300 -0.122 0.000 2.290 34 W HA -0.255 4.405 4.660 0.000 0.000 0.323 34 W C 2.157 178.601 176.519 -0.126 0.000 1.260 34 W CA 2.286 59.548 57.345 -0.138 0.000 1.266 34 W CB -0.561 28.844 29.460 -0.091 0.000 1.149 34 W HN 0.595 nan 8.180 nan 0.000 0.482 35 G N -0.352 108.647 108.800 0.332 0.000 2.421 35 G HA2 -0.335 3.626 3.960 0.001 0.000 0.216 35 G HA3 -0.335 3.626 3.960 0.001 0.000 0.216 35 G C 1.442 176.340 174.900 -0.004 0.000 1.171 35 G CA 1.112 46.355 45.100 0.239 0.000 0.775 35 G HN 0.379 nan 8.290 nan 0.000 0.543 36 M N -0.006 119.573 119.600 -0.036 0.000 2.117 36 M HA -0.086 4.394 4.480 0.001 0.000 0.262 36 M C 2.751 178.961 176.300 -0.150 0.000 1.065 36 M CA 1.522 56.782 55.300 -0.068 0.000 1.114 36 M CB -0.111 32.460 32.600 -0.048 0.000 1.361 36 M HN 0.267 nan 8.290 nan 0.000 0.408 37 Q N -1.095 118.512 119.800 -0.322 0.000 2.124 37 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 37 Q C 2.164 177.877 176.000 -0.479 0.000 0.977 37 Q CA 1.810 57.270 55.803 -0.572 0.000 0.850 37 Q CB -0.229 27.814 28.738 -1.159 0.000 0.901 37 Q HN 0.585 nan 8.270 nan 0.000 0.429 38 S N 0.575 115.926 115.700 -0.581 0.000 2.368 38 S HA -0.145 4.326 4.470 0.001 0.000 0.225 38 S C 1.865 176.358 174.600 -0.179 0.000 1.030 38 S CA 0.958 58.846 58.200 -0.520 0.000 0.999 38 S CB 0.035 62.804 63.200 -0.719 0.000 0.844 38 S HN 0.272 nan 8.310 nan 0.000 0.459 39 R N 0.203 120.642 120.500 -0.101 0.000 2.075 39 R HA 0.084 4.424 4.340 0.001 0.000 0.232 39 R C 2.348 178.657 176.300 0.015 0.000 1.126 39 R CA 1.464 57.548 56.100 -0.027 0.000 0.963 39 R CB -0.504 29.790 30.300 -0.011 0.000 0.858 39 R HN 0.417 nan 8.270 nan 0.000 0.435 40 L N 0.186 121.443 121.223 0.056 0.000 2.201 40 L HA -0.119 4.222 4.340 0.001 0.000 0.212 40 L C 1.967 178.987 176.870 0.250 0.000 1.105 40 L CA 0.958 55.918 54.840 0.201 0.000 0.775 40 L CB -0.129 42.086 42.059 0.260 0.000 0.913 40 L HN 0.108 nan 8.230 nan 0.000 0.440 41 S N -0.855 114.943 115.700 0.163 0.000 2.527 41 S HA 0.020 4.490 4.470 0.001 0.000 0.222 41 S C 1.893 176.534 174.600 0.069 0.000 0.985 41 S CA 0.379 58.668 58.200 0.149 0.000 0.921 41 S CB -0.021 63.252 63.200 0.122 0.000 0.772 41 S HN 0.371 nan 8.310 nan 0.000 0.529 42 R N 0.393 120.910 120.500 0.029 0.000 2.161 42 R HA 0.210 4.551 4.340 0.001 0.000 0.213 42 R C 1.683 177.959 176.300 -0.040 0.000 1.055 42 R CA 0.735 56.832 56.100 -0.004 0.000 0.996 42 R CB -0.182 30.109 30.300 -0.015 0.000 0.901 42 R HN 0.400 nan 8.270 nan 0.000 0.456 43 I N -0.329 120.198 120.570 -0.072 0.000 2.270 43 I HA -0.080 4.091 4.170 0.001 0.000 0.239 43 I C 0.160 176.061 176.117 -0.359 0.000 1.080 43 I CA 0.705 61.840 61.300 -0.275 0.000 1.383 43 I CB 0.106 37.843 38.000 -0.439 0.000 1.097 43 I HN -0.108 nan 8.210 nan 0.000 0.420 44 F N 2.332 122.292 119.950 0.018 0.000 2.371 44 F HA 0.222 4.749 4.527 0.001 0.000 0.363 44 F C 0.712 176.519 175.800 0.012 0.000 1.122 44 F CA -0.827 57.182 58.000 0.015 0.000 1.129 44 F CB -0.193 38.797 39.000 -0.017 0.000 1.173 44 F HN 0.026 nan 8.300 nan 0.000 0.489 45 N N 5.714 124.515 118.700 0.169 0.000 2.301 45 N HA -0.069 4.672 4.740 0.001 0.000 0.267 45 N C -1.772 173.780 175.510 0.070 0.000 1.304 45 N CA -0.647 52.456 53.050 0.087 0.000 0.851 45 N CB 1.144 39.652 38.487 0.036 0.000 1.070 45 N HN 0.229 nan 8.380 nan 0.000 0.483 46 P HA -0.110 nan 4.420 nan 0.000 0.218 46 P C 1.069 178.354 177.300 -0.025 0.000 1.149 46 P CA 1.208 64.299 63.100 -0.015 0.000 0.817 46 P CB 0.308 32.010 31.700 0.003 0.000 0.785 47 K N -0.347 120.052 120.400 -0.001 0.000 2.009 47 K HA -0.097 4.223 4.320 0.001 0.000 0.210 47 K C 2.041 178.648 176.600 0.012 0.000 1.049 47 K CA 2.346 58.636 56.287 0.004 0.000 0.929 47 K CB -1.826 30.682 32.500 0.014 0.000 0.714 47 K HN 0.324 nan 8.250 nan 0.000 0.440 48 T N -3.100 111.481 114.554 0.044 0.000 3.037 48 T HA 0.204 4.554 4.350 0.001 0.000 0.251 48 T C 1.386 176.109 174.700 0.039 0.000 1.079 48 T CA 0.767 62.908 62.100 0.068 0.000 1.067 48 T CB 0.178 69.154 68.868 0.179 0.000 0.948 48 T HN 0.383 nan 8.240 nan 0.000 0.496 49 G N 1.378 110.198 108.800 0.034 0.000 2.168 49 G HA2 -0.256 3.704 3.960 0.001 0.000 0.257 49 G HA3 -0.256 3.704 3.960 0.001 0.000 0.257 49 G C -0.095 174.861 174.900 0.094 0.000 0.997 49 G CA 0.683 45.782 45.100 -0.002 0.000 0.708 49 G HN 0.732 nan 8.290 nan 0.000 0.520 50 K N -1.266 119.247 120.400 0.188 0.000 2.395 50 K HA 0.820 5.141 4.320 0.001 0.000 0.245 50 K C -0.584 176.150 176.600 0.222 0.000 1.017 50 K CA -0.516 55.878 56.287 0.178 0.000 0.852 50 K CB 2.216 34.674 32.500 -0.070 0.000 1.311 50 K HN 0.096 nan 8.250 nan 0.000 0.452 51 T N 0.156 114.742 114.554 0.054 0.000 2.956 51 T HA 0.408 4.758 4.350 0.001 0.000 0.312 51 T C -1.779 172.874 174.700 -0.078 0.000 1.151 51 T CA -0.602 61.481 62.100 -0.029 0.000 1.024 51 T CB 1.271 69.950 68.868 -0.316 0.000 1.140 51 T HN 0.183 nan 8.240 nan 0.000 0.473 52 V N 5.716 125.632 119.914 0.005 0.000 2.357 52 V HA 0.556 4.677 4.120 0.001 0.000 0.284 52 V C 0.032 176.143 176.094 0.028 0.000 1.018 52 V CA -0.672 61.634 62.300 0.011 0.000 0.841 52 V CB 1.233 33.098 31.823 0.070 0.000 0.991 52 V HN 0.896 nan 8.190 nan 0.000 0.437 53 M N 5.906 125.516 119.600 0.016 0.000 2.294 53 M HA 0.624 5.105 4.480 0.001 0.000 0.335 53 M C -1.538 174.827 176.300 0.109 0.000 1.079 53 M CA -0.942 54.377 55.300 0.032 0.000 0.982 53 M CB 1.732 34.315 32.600 -0.027 0.000 1.651 53 M HN 0.585 nan 8.290 nan 0.000 0.437 54 L N 5.443 126.777 121.223 0.185 0.000 2.264 54 L HA 0.704 5.045 4.340 0.001 0.000 0.287 54 L C -0.885 176.235 176.870 0.418 0.000 1.039 54 L CA 0.038 55.067 54.840 0.316 0.000 0.829 54 L CB 0.903 43.190 42.059 0.380 0.000 1.211 54 L HN 0.759 nan 8.230 nan 0.000 0.427 55 A N 5.424 128.485 122.820 0.402 0.000 2.274 55 A HA 0.641 4.961 4.320 0.001 0.000 0.309 55 A C -0.527 177.467 177.584 0.684 0.000 1.226 55 A CA -0.412 51.834 52.037 0.349 0.000 0.853 55 A CB -0.144 18.988 19.000 0.220 0.000 1.146 55 A HN 0.815 nan 8.150 nan 0.000 0.518 56 F N 1.108 121.260 119.950 0.337 0.000 2.556 56 F HA 0.302 4.829 4.527 0.000 0.000 0.384 56 F C 0.125 176.107 175.800 0.303 0.000 1.493 56 F CA -0.882 57.334 58.000 0.360 0.000 1.119 56 F CB 0.519 39.593 39.000 0.122 0.000 1.280 56 F HN 0.413 nan 8.300 nan 0.000 0.525 57 D N -1.096 119.412 120.400 0.179 0.000 2.369 57 D HA -0.056 4.585 4.640 0.001 0.000 0.211 57 D C 1.245 177.723 176.300 0.296 0.000 1.077 57 D CA 0.102 54.178 54.000 0.126 0.000 0.842 57 D CB -0.749 40.064 40.800 0.022 0.000 0.947 57 D HN 0.548 nan 8.370 nan 0.000 0.509 58 H N 1.098 120.285 119.070 0.196 0.000 2.460 58 H HA -0.087 4.469 4.556 0.001 0.000 0.297 58 H C 2.133 177.370 175.328 -0.151 0.000 1.103 58 H CA 1.333 57.420 56.048 0.064 0.000 1.292 58 H CB -0.197 29.608 29.762 0.071 0.000 1.376 58 H HN 0.353 nan 8.280 nan 0.000 0.531 59 G N 1.302 110.165 108.800 0.105 0.000 2.470 59 G HA2 -0.300 3.661 3.960 0.001 0.000 0.220 59 G HA3 -0.300 3.661 3.960 0.001 0.000 0.220 59 G C 1.542 176.440 174.900 -0.004 0.000 1.121 59 G CA 0.812 45.917 45.100 0.007 0.000 0.766 59 G HN 0.656 nan 8.290 nan 0.000 0.553 60 Y N 0.834 121.178 120.300 0.073 0.000 2.256 60 Y HA 0.017 4.567 4.550 0.001 0.000 0.288 60 Y C 1.844 177.879 175.900 0.224 0.000 1.155 60 Y CA 1.186 59.373 58.100 0.144 0.000 1.203 60 Y CB -0.576 37.983 38.460 0.166 0.000 0.980 60 Y HN 0.296 nan 8.280 nan 0.000 0.530 61 F N -1.527 118.143 119.950 -0.468 0.000 2.798 61 F HA 0.458 4.985 4.527 0.001 0.000 0.328 61 F C 1.189 176.898 175.800 -0.151 0.000 1.098 61 F CA -0.479 57.351 58.000 -0.283 0.000 1.172 61 F CB -0.085 38.672 39.000 -0.405 0.000 1.072 61 F HN -0.030 nan 8.300 nan 0.000 0.555 62 Q N 1.319 120.722 119.800 -0.662 0.000 2.280 62 Q HA 0.394 4.735 4.340 0.001 0.000 0.228 62 Q C 1.199 177.071 176.000 -0.214 0.000 0.857 62 Q CA 0.215 55.718 55.803 -0.500 0.000 0.939 62 Q CB 1.286 29.642 28.738 -0.636 0.000 1.114 62 Q HN 0.581 nan 8.270 nan 0.000 0.514 63 G N 2.355 111.072 108.800 -0.139 0.000 2.645 63 G HA2 -0.237 3.723 3.960 0.001 0.000 0.246 63 G HA3 -0.237 3.723 3.960 0.001 0.000 0.246 63 G C -2.600 172.263 174.900 -0.062 0.000 1.322 63 G CA -0.790 44.271 45.100 -0.064 0.000 0.898 63 G HN 0.107 nan 8.290 nan 0.000 0.573 64 P HA 0.379 nan 4.420 nan 0.000 0.268 64 P C 0.131 177.402 177.300 -0.048 0.000 1.485 64 P CA 0.350 63.426 63.100 -0.039 0.000 1.102 64 P CB 0.861 32.544 31.700 -0.028 0.000 1.501 65 T N 2.381 116.898 114.554 -0.060 0.000 2.899 65 T HA 0.202 4.552 4.350 0.001 0.000 0.284 65 T C 0.143 174.820 174.700 -0.038 0.000 1.004 65 T CA -0.176 61.894 62.100 -0.050 0.000 1.043 65 T CB 0.079 68.915 68.868 -0.054 0.000 1.013 65 T HN 0.158 nan 8.240 nan 0.000 0.518 66 T N 3.351 117.906 114.554 0.002 0.000 2.831 66 T HA 0.401 4.751 4.350 0.001 0.000 0.291 66 T C 1.412 176.152 174.700 0.068 0.000 0.981 66 T CA 0.896 63.011 62.100 0.025 0.000 1.174 66 T CB -0.054 68.839 68.868 0.041 0.000 0.929 66 T HN 1.055 nan 8.240 nan 0.000 0.532 67 G N 2.806 111.615 108.800 0.014 0.000 2.284 67 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 67 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 67 G C 0.577 175.325 174.900 -0.252 0.000 1.009 67 G CA -0.134 44.971 45.100 0.009 0.000 0.625 67 G HN 0.649 nan 8.290 nan 0.000 0.501 68 L N 0.850 121.900 121.223 -0.289 0.000 2.910 68 L HA 0.356 4.697 4.340 0.001 0.000 0.252 68 L C 1.911 178.695 176.870 -0.144 0.000 1.195 68 L CA 0.132 54.790 54.840 -0.305 0.000 1.003 68 L CB 0.453 42.309 42.059 -0.340 0.000 1.328 68 L HN 0.149 nan 8.230 nan 0.000 0.540 69 E N 0.673 120.811 120.200 -0.104 0.000 2.077 69 E HA -0.068 4.283 4.350 0.001 0.000 0.193 69 E C 0.494 177.060 176.600 -0.057 0.000 0.989 69 E CA 1.031 57.393 56.400 -0.063 0.000 0.800 69 E CB 0.130 29.802 29.700 -0.047 0.000 0.746 69 E HN 0.121 nan 8.360 nan 0.000 0.452 70 R N 0.812 121.267 120.500 -0.075 0.000 2.443 70 R HA 0.218 4.559 4.340 0.001 0.000 0.287 70 R C 0.401 176.642 176.300 -0.099 0.000 1.425 70 R CA -0.193 55.867 56.100 -0.067 0.000 1.300 70 R CB 0.566 30.831 30.300 -0.058 0.000 1.129 70 R HN 0.106 nan 8.270 nan 0.000 0.577 71 I N 1.441 121.961 120.570 -0.084 0.000 2.286 71 I HA -0.283 3.887 4.170 0.001 0.000 0.248 71 I C 1.871 177.909 176.117 -0.131 0.000 1.115 71 I CA 1.555 62.782 61.300 -0.122 0.000 1.392 71 I CB -0.507 37.492 38.000 -0.003 0.000 1.065 71 I HN 0.466 nan 8.210 nan 0.000 0.418 72 D N 0.809 121.173 120.400 -0.060 0.000 2.263 72 D HA -0.186 4.454 4.640 0.001 0.000 0.208 72 D C 1.965 178.207 176.300 -0.096 0.000 0.971 72 D CA 1.310 55.281 54.000 -0.048 0.000 0.867 72 D CB -0.196 40.599 40.800 -0.008 0.000 0.929 72 D HN 0.406 nan 8.370 nan 0.000 0.492 73 I N -0.588 119.916 120.570 -0.110 0.000 3.136 73 I HA 0.001 4.171 4.170 0.001 0.000 0.262 73 I C 2.023 178.054 176.117 -0.143 0.000 1.132 73 I CA 0.051 61.287 61.300 -0.106 0.000 1.450 73 I CB -0.018 37.938 38.000 -0.074 0.000 1.315 73 I HN -0.140 nan 8.210 nan 0.000 0.460 74 N N 0.788 119.395 118.700 -0.154 0.000 2.207 74 N HA -0.014 4.726 4.740 0.001 0.000 0.182 74 N C 1.606 176.981 175.510 -0.225 0.000 1.020 74 N CA 1.290 54.246 53.050 -0.156 0.000 0.858 74 N CB 0.298 38.703 38.487 -0.137 0.000 0.991 74 N HN 0.108 nan 8.380 nan 0.000 0.427 75 I N -0.113 120.251 120.570 -0.342 0.000 3.081 75 I HA 0.205 4.375 4.170 0.001 0.000 0.274 75 I C 2.097 177.663 176.117 -0.918 0.000 1.178 75 I CA 0.389 61.381 61.300 -0.514 0.000 1.460 75 I CB -1.536 36.096 38.000 -0.615 0.000 1.137 75 I HN 0.024 nan 8.210 nan 0.000 0.443 76 A N 2.401 124.662 122.820 -0.931 0.000 1.927 76 A HA -0.154 4.166 4.320 0.001 0.000 0.220 76 A C -0.160 176.917 177.584 -0.845 0.000 1.185 76 A CA 2.031 53.329 52.037 -1.231 0.000 0.639 76 A CB -2.073 16.650 19.000 -0.462 0.000 0.820 76 A HN 0.299 nan 8.150 nan 0.000 0.451 77 P HA 0.017 nan 4.420 nan 0.000 0.237 77 P C 0.919 178.149 177.300 -0.118 0.000 1.178 77 P CA 0.575 63.549 63.100 -0.209 0.000 0.766 77 P CB -0.011 31.621 31.700 -0.113 0.000 0.876 78 L N -3.419 117.665 121.223 -0.231 0.000 2.477 78 L HA 0.069 4.409 4.340 0.001 0.000 0.220 78 L C 1.797 178.735 176.870 0.114 0.000 1.106 78 L CA 0.243 55.090 54.840 0.013 0.000 0.851 78 L CB -0.728 41.322 42.059 -0.015 0.000 0.994 78 L HN -0.109 nan 8.230 nan 0.000 0.462 79 F N 1.820 121.776 119.950 0.009 0.000 2.091 79 F HA -0.285 4.242 4.527 0.000 0.000 0.299 79 F C 2.641 178.433 175.800 -0.013 0.000 1.103 79 F CA 1.647 59.654 58.000 0.011 0.000 1.228 79 F CB -1.057 37.942 39.000 -0.002 0.000 0.984 79 F HN 0.323 nan 8.300 nan 0.000 0.477 80 E N -0.760 119.485 120.200 0.075 0.000 2.333 80 E HA -0.212 4.138 4.350 0.001 0.000 0.198 80 E C 1.314 177.786 176.600 -0.213 0.000 1.007 80 E CA 1.542 57.873 56.400 -0.114 0.000 0.845 80 E CB -0.659 28.893 29.700 -0.246 0.000 0.766 80 E HN 0.516 nan 8.360 nan 0.000 0.507 81 H N 0.373 119.506 119.070 0.105 0.000 2.539 81 H HA 0.392 4.948 4.556 0.000 0.000 0.269 81 H C 0.511 175.903 175.328 0.107 0.000 0.980 81 H CA 0.506 56.609 56.048 0.093 0.000 1.152 81 H CB 0.410 30.221 29.762 0.081 0.000 1.407 81 H HN 0.233 nan 8.280 nan 0.000 0.564 82 A N 0.640 123.580 122.820 0.200 0.000 2.282 82 A HA 0.229 4.549 4.320 0.001 0.000 0.319 82 A C 0.572 178.224 177.584 0.114 0.000 1.121 82 A CA -0.584 51.556 52.037 0.172 0.000 0.836 82 A CB 1.117 20.241 19.000 0.206 0.000 1.146 82 A HN -0.003 nan 8.150 nan 0.000 0.494 83 D N -0.540 119.917 120.400 0.096 0.000 2.120 83 D HA 0.063 4.703 4.640 0.001 0.000 0.202 83 D C 0.555 176.863 176.300 0.015 0.000 0.972 83 D CA 1.975 56.005 54.000 0.051 0.000 0.837 83 D CB 0.247 41.084 40.800 0.062 0.000 0.989 83 D HN 0.400 nan 8.370 nan 0.000 0.469 84 V N 0.321 120.243 119.914 0.013 0.000 2.888 84 V HA 0.396 4.517 4.120 0.001 0.000 0.309 84 V C -1.578 174.534 176.094 0.030 0.000 1.114 84 V CA -0.899 61.391 62.300 -0.017 0.000 0.940 84 V CB 2.068 33.837 31.823 -0.089 0.000 1.021 84 V HN -0.090 nan 8.190 nan 0.000 0.426 85 L N 6.059 127.289 121.223 0.012 0.000 2.325 85 L HA 0.652 4.992 4.340 0.001 0.000 0.279 85 L C -0.192 176.623 176.870 -0.091 0.000 1.054 85 L CA -0.471 54.401 54.840 0.053 0.000 0.804 85 L CB 1.672 43.741 42.059 0.018 0.000 1.200 85 L HN 0.802 nan 8.230 nan 0.000 0.436 86 M N 4.898 124.389 119.600 -0.182 0.000 2.197 86 M HA 0.608 5.088 4.480 0.001 0.000 0.301 86 M C -0.853 175.087 176.300 -0.599 0.000 0.987 86 M CA -0.186 54.944 55.300 -0.284 0.000 0.921 86 M CB 1.335 33.844 32.600 -0.151 0.000 1.569 86 M HN 0.933 nan 8.290 nan 0.000 0.431 87 C N 0.177 119.173 119.300 -0.508 0.000 3.266 87 C HA 0.862 5.322 4.460 0.001 0.000 0.369 87 C C 0.184 175.026 174.990 -0.247 0.000 1.580 87 C CA -0.134 58.577 59.018 -0.513 0.000 1.165 87 C CB 1.241 28.470 27.740 -0.853 0.000 1.835 87 C HN 0.964 nan 8.230 nan 0.000 0.433 88 T N -1.257 113.210 114.554 -0.144 0.000 2.902 88 T HA 0.467 4.817 4.350 0.001 0.000 0.280 88 T C 1.087 175.752 174.700 -0.058 0.000 0.992 88 T CA 0.035 62.088 62.100 -0.079 0.000 1.015 88 T CB 0.925 69.791 68.868 -0.004 0.000 1.044 88 T HN 1.150 nan 8.240 nan 0.000 0.520 89 R N 0.410 120.883 120.500 -0.044 0.000 2.148 89 R HA 0.078 4.418 4.340 0.001 0.000 0.227 89 R C 2.193 178.492 176.300 -0.003 0.000 1.103 89 R CA 1.291 57.374 56.100 -0.029 0.000 0.983 89 R CB -1.116 29.168 30.300 -0.028 0.000 0.874 89 R HN 0.705 nan 8.270 nan 0.000 0.451 90 G N 1.783 110.591 108.800 0.012 0.000 2.404 90 G HA2 -0.123 3.837 3.960 0.001 0.000 0.215 90 G HA3 -0.123 3.837 3.960 0.001 0.000 0.215 90 G C 1.445 176.373 174.900 0.046 0.000 1.174 90 G CA 0.472 45.590 45.100 0.031 0.000 0.780 90 G HN 0.146 nan 8.290 nan 0.000 0.537 91 I N 0.396 121.002 120.570 0.060 0.000 2.353 91 I HA 0.001 4.171 4.170 0.001 0.000 0.248 91 I C 2.596 178.773 176.117 0.100 0.000 1.119 91 I CA 0.506 61.868 61.300 0.105 0.000 1.417 91 I CB -0.882 37.215 38.000 0.161 0.000 1.078 91 I HN 0.118 nan 8.210 nan 0.000 0.421 92 L N 1.167 122.418 121.223 0.046 0.000 1.989 92 L HA -0.178 4.162 4.340 0.001 0.000 0.211 92 L C 2.738 179.624 176.870 0.026 0.000 1.071 92 L CA 1.910 56.762 54.840 0.020 0.000 0.749 92 L CB -0.591 41.451 42.059 -0.029 0.000 0.890 92 L HN 0.084 nan 8.230 nan 0.000 0.431 93 R N -0.908 119.604 120.500 0.020 0.000 2.092 93 R HA -0.109 4.231 4.340 0.001 0.000 0.231 93 R C 2.390 178.709 176.300 0.032 0.000 1.119 93 R CA 1.488 57.599 56.100 0.019 0.000 0.970 93 R CB -0.354 29.954 30.300 0.013 0.000 0.864 93 R HN 0.667 nan 8.270 nan 0.000 0.440 94 S N -0.316 115.411 115.700 0.045 0.000 2.388 94 S HA -0.051 4.419 4.470 0.001 0.000 0.223 94 S C 1.788 176.425 174.600 0.061 0.000 1.034 94 S CA 0.914 59.143 58.200 0.048 0.000 0.963 94 S CB 0.231 63.459 63.200 0.047 0.000 0.827 94 S HN 0.225 nan 8.310 nan 0.000 0.481 95 V N -1.983 117.984 119.914 0.089 0.000 3.392 95 V HA 0.539 4.659 4.120 0.001 0.000 0.294 95 V C -0.107 176.092 176.094 0.176 0.000 1.561 95 V CA -0.511 61.857 62.300 0.114 0.000 1.056 95 V CB 0.312 32.202 31.823 0.112 0.000 0.882 95 V HN 0.220 nan 8.190 nan 0.000 0.440 96 V N 4.005 124.010 119.914 0.152 0.000 2.353 96 V HA 0.416 4.537 4.120 0.001 0.000 0.264 96 V C -2.211 173.920 176.094 0.063 0.000 1.049 96 V CA -1.422 60.945 62.300 0.112 0.000 0.896 96 V CB 0.694 32.493 31.823 -0.040 0.000 1.025 96 V HN 0.355 nan 8.190 nan 0.000 0.475 97 P HA 0.117 nan 4.420 nan 0.000 0.264 97 P C -1.760 175.555 177.300 0.025 0.000 1.193 97 P CA -1.138 62.004 63.100 0.070 0.000 0.763 97 P CB 0.239 31.997 31.700 0.098 0.000 0.810 98 P HA -0.204 nan 4.420 nan 0.000 0.219 98 P C 1.003 178.303 177.300 0.000 0.000 1.146 98 P CA 1.345 64.443 63.100 -0.004 0.000 0.808 98 P CB -0.239 31.461 31.700 0.000 0.000 0.779 99 A N -0.312 122.518 122.820 0.016 0.000 2.178 99 A HA -0.107 4.213 4.320 0.001 0.000 0.218 99 A C 2.143 179.741 177.584 0.023 0.000 1.157 99 A CA 1.698 53.746 52.037 0.019 0.000 0.689 99 A CB -1.728 17.287 19.000 0.025 0.000 0.787 99 A HN 0.188 nan 8.150 nan 0.000 0.465 100 T N 0.375 114.945 114.554 0.027 0.000 2.778 100 T HA -0.206 4.145 4.350 0.001 0.000 0.269 100 T C 1.105 175.810 174.700 0.007 0.000 1.050 100 T CA 1.424 63.544 62.100 0.034 0.000 1.137 100 T CB -0.461 68.397 68.868 -0.017 0.000 0.860 100 T HN 0.727 nan 8.240 nan 0.000 0.468 101 N N 0.843 119.537 118.700 -0.010 0.000 2.725 101 N HA -0.166 4.575 4.740 0.001 0.000 0.251 101 N C -0.696 174.806 175.510 -0.013 0.000 1.031 101 N CA 0.415 53.460 53.050 -0.009 0.000 0.720 101 N CB -0.705 37.783 38.487 0.001 0.000 0.930 101 N HN 0.235 nan 8.380 nan 0.000 0.543 102 R N 0.365 120.847 120.500 -0.031 0.000 2.628 102 R HA 0.612 4.953 4.340 0.001 0.000 0.288 102 R C -2.413 173.859 176.300 -0.047 0.000 0.980 102 R CA -1.915 54.166 56.100 -0.031 0.000 0.891 102 R CB 1.044 31.326 30.300 -0.030 0.000 1.188 102 R HN 0.026 nan 8.270 nan 0.000 0.450 103 P HA 0.030 nan 4.420 nan 0.000 0.266 103 P C -0.856 176.404 177.300 -0.067 0.000 1.195 103 P CA -0.255 62.815 63.100 -0.050 0.000 0.768 103 P CB 0.586 32.254 31.700 -0.053 0.000 0.838 104 V N 1.252 121.122 119.914 -0.074 0.000 2.680 104 V HA 0.576 4.697 4.120 0.001 0.000 0.309 104 V C -0.657 175.380 176.094 -0.095 0.000 1.052 104 V CA -0.892 61.352 62.300 -0.094 0.000 0.908 104 V CB 2.275 34.033 31.823 -0.109 0.000 1.001 104 V HN 0.172 nan 8.190 nan 0.000 0.431 105 V N 6.268 126.114 119.914 -0.113 0.000 2.347 105 V HA 0.429 4.550 4.120 0.001 0.000 0.280 105 V C 0.148 176.165 176.094 -0.129 0.000 1.021 105 V CA -0.413 61.822 62.300 -0.109 0.000 0.847 105 V CB 1.199 32.958 31.823 -0.108 0.000 0.990 105 V HN 0.835 nan 8.190 nan 0.000 0.444 106 L N 4.752 125.907 121.223 -0.113 0.000 2.326 106 L HA 0.499 4.839 4.340 0.001 0.000 0.278 106 L C 0.628 177.415 176.870 -0.139 0.000 1.092 106 L CA -0.579 54.186 54.840 -0.125 0.000 0.810 106 L CB 0.999 42.999 42.059 -0.099 0.000 1.153 106 L HN 0.611 nan 8.230 nan 0.000 0.439 107 R N 3.413 123.811 120.500 -0.170 0.000 2.370 107 R HA 0.244 4.584 4.340 0.001 0.000 0.309 107 R C 0.050 176.222 176.300 -0.212 0.000 1.059 107 R CA 0.408 56.373 56.100 -0.225 0.000 0.981 107 R CB 0.799 30.924 30.300 -0.291 0.000 0.972 107 R HN 0.672 nan 8.270 nan 0.000 0.437 108 A N 3.331 126.032 122.820 -0.197 0.000 2.564 108 A HA 0.270 4.590 4.320 0.001 0.000 0.279 108 A C -0.413 177.082 177.584 -0.149 0.000 1.232 108 A CA 0.121 52.070 52.037 -0.146 0.000 0.950 108 A CB -0.105 18.835 19.000 -0.100 0.000 1.138 108 A HN 0.784 nan 8.150 nan 0.000 0.526 109 S N -1.819 113.741 115.700 -0.232 0.000 2.634 109 S HA 0.941 5.412 4.470 0.001 0.000 0.296 109 S C 0.055 174.526 174.600 -0.215 0.000 1.104 109 S CA -0.132 57.966 58.200 -0.170 0.000 0.920 109 S CB 1.977 65.112 63.200 -0.108 0.000 1.111 109 S HN 1.483 nan 8.310 nan 0.000 0.493 110 G N -0.401 108.395 108.800 -0.006 0.000 2.392 110 G HA2 0.620 4.580 3.960 0.001 0.000 0.260 110 G HA3 0.620 4.580 3.960 0.001 0.000 0.260 110 G C 0.080 175.062 174.900 0.137 0.000 1.226 110 G CA 0.307 45.517 45.100 0.183 0.000 0.913 110 G HN 2.112 nan 8.290 nan 0.000 0.483 111 A N -1.052 121.855 122.820 0.144 0.000 3.021 111 A HA -0.121 4.200 4.320 0.001 0.000 0.257 111 A C 0.556 178.168 177.584 0.048 0.000 1.277 111 A CA 2.078 54.158 52.037 0.073 0.000 1.012 111 A CB -2.548 16.465 19.000 0.022 0.000 1.147 111 A HN 2.434 nan 8.150 nan 0.000 0.861 112 N N 0.105 118.860 118.700 0.091 0.000 2.518 112 N HA 0.819 5.559 4.740 0.001 0.000 0.284 112 N C -0.267 175.319 175.510 0.125 0.000 1.230 112 N CA 0.152 53.230 53.050 0.046 0.000 0.941 112 N CB 1.488 39.958 38.487 -0.028 0.000 1.219 112 N HN 1.327 nan 8.380 nan 0.000 0.560 113 S N -2.144 113.629 115.700 0.123 0.000 2.643 113 S HA 0.316 4.787 4.470 0.001 0.000 0.270 113 S C 0.878 175.597 174.600 0.200 0.000 1.166 113 S CA -0.716 57.600 58.200 0.193 0.000 0.815 113 S CB -0.066 63.198 63.200 0.107 0.000 1.139 113 S HN 0.649 nan 8.310 nan 0.000 0.472 114 I N -0.745 119.942 120.570 0.195 0.000 2.700 114 I HA 0.083 4.253 4.170 0.001 0.000 0.261 114 I C 1.300 177.469 176.117 0.086 0.000 1.219 114 I CA 0.994 62.385 61.300 0.152 0.000 1.463 114 I CB -0.623 37.426 38.000 0.080 0.000 1.092 114 I HN 0.535 nan 8.210 nan 0.000 0.452 115 L N 0.965 122.228 121.223 0.066 0.000 2.591 115 L HA 0.376 4.716 4.340 0.001 0.000 0.228 115 L C 1.173 178.067 176.870 0.041 0.000 1.133 115 L CA 0.093 54.960 54.840 0.045 0.000 0.880 115 L CB -0.400 41.679 42.059 0.034 0.000 1.033 115 L HN 0.441 nan 8.230 nan 0.000 0.450 116 A N -0.398 122.449 122.820 0.045 0.000 2.548 116 A HA 0.488 4.808 4.320 0.001 0.000 0.282 116 A C -0.888 176.713 177.584 0.028 0.000 1.288 116 A CA -0.485 51.572 52.037 0.033 0.000 0.748 116 A CB 0.723 19.737 19.000 0.024 0.000 1.339 116 A HN 0.021 nan 8.150 nan 0.000 0.475 117 E N -0.284 119.934 120.200 0.031 0.000 2.417 117 E HA 0.160 4.511 4.350 0.001 0.000 0.261 117 E C 0.449 177.023 176.600 -0.044 0.000 1.000 117 E CA -0.031 56.387 56.400 0.031 0.000 0.919 117 E CB 0.514 30.296 29.700 0.137 0.000 0.955 117 E HN 0.542 nan 8.360 nan 0.000 0.455 118 L N 3.965 125.130 121.223 -0.097 0.000 2.093 118 L HA -0.106 4.234 4.340 0.001 0.000 0.208 118 L C 1.912 178.486 176.870 -0.493 0.000 1.085 118 L CA 2.162 56.874 54.840 -0.213 0.000 0.755 118 L CB -0.444 41.523 42.059 -0.154 0.000 0.904 118 L HN 0.730 nan 8.230 nan 0.000 0.435 119 S N -1.573 113.759 115.700 -0.614 0.000 2.607 119 S HA -0.025 4.445 4.470 0.001 0.000 0.224 119 S C 1.182 175.561 174.600 -0.369 0.000 0.969 119 S CA 0.088 57.657 58.200 -1.053 0.000 0.927 119 S CB -0.857 61.952 63.200 -0.651 0.000 0.772 119 S HN 0.446 nan 8.310 nan 0.000 0.533 120 N N 3.058 121.586 118.700 -0.286 0.000 3.103 120 N HA 0.141 4.882 4.740 0.001 0.000 0.305 120 N C -0.770 174.582 175.510 -0.262 0.000 1.232 120 N CA 0.131 52.883 53.050 -0.497 0.000 1.190 120 N CB -0.366 37.762 38.487 -0.598 0.000 1.461 120 N HN 0.569 nan 8.380 nan 0.000 0.538 121 E N 0.032 120.159 120.200 -0.122 0.000 2.191 121 E HA 0.644 4.994 4.350 0.001 0.000 0.274 121 E C -0.794 175.796 176.600 -0.016 0.000 0.948 121 E CA -0.880 55.519 56.400 -0.002 0.000 0.802 121 E CB 1.590 31.374 29.700 0.140 0.000 1.137 121 E HN 0.427 nan 8.360 nan 0.000 0.397 122 A N 1.946 124.759 122.820 -0.011 0.000 2.346 122 A HA 0.526 4.847 4.320 0.001 0.000 0.313 122 A C -0.532 177.045 177.584 -0.013 0.000 1.140 122 A CA -0.679 51.349 52.037 -0.014 0.000 0.826 122 A CB 1.021 20.008 19.000 -0.023 0.000 1.332 122 A HN 0.401 nan 8.150 nan 0.000 0.457 123 V N 0.741 120.644 119.914 -0.019 0.000 2.585 123 V HA 0.303 4.423 4.120 0.001 0.000 0.296 123 V C 1.236 177.312 176.094 -0.030 0.000 1.035 123 V CA 1.117 63.399 62.300 -0.030 0.000 1.084 123 V CB 0.841 32.648 31.823 -0.028 0.000 0.953 123 V HN 1.135 nan 8.190 nan 0.000 0.483 124 A N 5.454 128.247 122.820 -0.045 0.000 2.382 124 A HA 0.592 4.912 4.320 0.001 0.000 0.228 124 A C 0.106 177.669 177.584 -0.036 0.000 1.217 124 A CA 0.150 52.165 52.037 -0.036 0.000 0.923 124 A CB 0.104 19.075 19.000 -0.049 0.000 0.979 124 A HN 0.889 nan 8.150 nan 0.000 0.515 125 L N -2.511 118.687 121.223 -0.042 0.000 2.472 125 L HA 0.725 5.065 4.340 0.001 0.000 0.260 125 L C -0.301 176.550 176.870 -0.031 0.000 0.963 125 L CA -0.892 53.927 54.840 -0.034 0.000 0.829 125 L CB 1.034 43.069 42.059 -0.041 0.000 1.348 125 L HN 0.089 nan 8.230 nan 0.000 0.408 126 S N 1.754 117.440 115.700 -0.023 0.000 2.576 126 S HA 0.320 4.791 4.470 0.001 0.000 0.276 126 S C 1.107 175.695 174.600 -0.022 0.000 1.339 126 S CA -0.204 57.984 58.200 -0.020 0.000 1.039 126 S CB 0.815 64.006 63.200 -0.014 0.000 0.902 126 S HN 0.885 nan 8.310 nan 0.000 0.516 127 M N 1.630 121.218 119.600 -0.020 0.000 2.149 127 M HA -0.101 4.379 4.480 0.001 0.000 0.261 127 M C 1.514 177.804 176.300 -0.016 0.000 1.064 127 M CA 1.975 57.264 55.300 -0.019 0.000 1.102 127 M CB -1.399 31.191 32.600 -0.016 0.000 1.369 127 M HN 0.995 nan 8.290 nan 0.000 0.408 128 D N -0.403 119.989 120.400 -0.013 0.000 2.157 128 D HA -0.265 4.375 4.640 0.001 0.000 0.191 128 D C 1.616 177.909 176.300 -0.012 0.000 1.004 128 D CA 2.144 56.138 54.000 -0.011 0.000 0.854 128 D CB -0.258 40.536 40.800 -0.009 0.000 0.936 128 D HN 0.537 nan 8.370 nan 0.000 0.446 129 D N -1.334 119.057 120.400 -0.015 0.000 2.213 129 D HA 0.110 4.751 4.640 0.001 0.000 0.205 129 D C 1.942 178.230 176.300 -0.020 0.000 0.961 129 D CA 1.173 55.163 54.000 -0.016 0.000 0.853 129 D CB -0.334 40.456 40.800 -0.016 0.000 0.967 129 D HN 0.266 nan 8.370 nan 0.000 0.496 130 A N 0.014 122.820 122.820 -0.024 0.000 1.908 130 A HA -0.156 4.164 4.320 0.001 0.000 0.218 130 A C 2.442 180.012 177.584 -0.022 0.000 1.181 130 A CA 1.643 53.663 52.037 -0.029 0.000 0.627 130 A CB -0.840 18.141 19.000 -0.032 0.000 0.818 130 A HN 0.196 nan 8.150 nan 0.000 0.445 131 V N -0.193 119.711 119.914 -0.016 0.000 2.358 131 V HA -0.236 3.884 4.120 0.001 0.000 0.246 131 V C 2.610 178.699 176.094 -0.009 0.000 1.047 131 V CA 2.185 64.479 62.300 -0.010 0.000 1.035 131 V CB -0.800 31.019 31.823 -0.007 0.000 0.658 131 V HN 0.671 nan 8.190 nan 0.000 0.452 132 R N -0.148 120.346 120.500 -0.010 0.000 2.117 132 R HA -0.151 4.189 4.340 0.001 0.000 0.243 132 R C 1.968 178.261 176.300 -0.011 0.000 1.143 132 R CA 1.642 57.737 56.100 -0.009 0.000 0.968 132 R CB -0.226 30.069 30.300 -0.009 0.000 0.863 132 R HN 0.458 nan 8.270 nan 0.000 0.444 133 L N 0.564 121.777 121.223 -0.016 0.000 2.591 133 L HA 0.055 4.396 4.340 0.001 0.000 0.228 133 L C 0.319 177.176 176.870 -0.022 0.000 1.133 133 L CA -0.029 54.798 54.840 -0.020 0.000 0.880 133 L CB -0.168 41.874 42.059 -0.028 0.000 1.033 133 L HN 0.340 nan 8.230 nan 0.000 0.450 134 N N 0.277 118.967 118.700 -0.016 0.000 2.758 134 N HA -0.177 4.564 4.740 0.001 0.000 0.248 134 N C -0.181 175.316 175.510 -0.021 0.000 1.076 134 N CA 0.642 53.684 53.050 -0.013 0.000 0.696 134 N CB -1.092 37.389 38.487 -0.010 0.000 0.979 134 N HN 0.240 nan 8.380 nan 0.000 0.550 135 S N -0.702 114.982 115.700 -0.027 0.000 2.584 135 S HA 0.150 4.620 4.470 0.001 0.000 0.270 135 S C 1.510 176.092 174.600 -0.029 0.000 1.346 135 S CA -0.128 58.049 58.200 -0.038 0.000 1.018 135 S CB 1.268 64.442 63.200 -0.044 0.000 0.899 135 S HN 0.462 nan 8.310 nan 0.000 0.542 136 C N 0.924 120.201 119.300 -0.038 0.000 2.590 136 C HA 0.630 5.090 4.460 0.001 0.000 0.272 136 C C 1.194 176.168 174.990 -0.026 0.000 1.338 136 C CA 0.265 59.266 59.018 -0.030 0.000 1.746 136 C CB -1.459 26.256 27.740 -0.040 0.000 2.020 136 C HN 0.927 nan 8.230 nan 0.000 0.531 137 A N -0.206 122.591 122.820 -0.038 0.000 2.586 137 A HA 0.648 4.968 4.320 0.001 0.000 0.291 137 A C -1.176 176.379 177.584 -0.050 0.000 1.062 137 A CA -0.133 51.883 52.037 -0.034 0.000 0.666 137 A CB 0.534 19.518 19.000 -0.028 0.000 1.281 137 A HN 0.629 nan 8.150 nan 0.000 0.421 138 V N -2.097 117.789 119.914 -0.048 0.000 2.864 138 V HA 1.010 5.130 4.120 0.001 0.000 0.314 138 V C 0.022 176.075 176.094 -0.068 0.000 1.073 138 V CA -0.277 61.985 62.300 -0.063 0.000 0.956 138 V CB 1.255 33.044 31.823 -0.057 0.000 1.023 138 V HN 2.351 nan 8.190 nan 0.000 0.435 139 A N 2.328 125.093 122.820 -0.091 0.000 2.386 139 A HA 1.069 5.389 4.320 0.001 0.000 0.311 139 A C -0.202 177.312 177.584 -0.116 0.000 1.068 139 A CA -0.188 51.791 52.037 -0.097 0.000 0.743 139 A CB 1.670 20.605 19.000 -0.109 0.000 1.258 139 A HN 2.475 nan 8.150 nan 0.000 0.429 140 A N 1.377 124.137 122.820 -0.101 0.000 2.572 140 A HA 0.701 5.021 4.320 0.001 0.000 0.295 140 A C -1.175 176.347 177.584 -0.103 0.000 1.072 140 A CA -0.635 51.340 52.037 -0.105 0.000 0.691 140 A CB 1.184 20.138 19.000 -0.076 0.000 1.291 140 A HN 0.721 nan 8.150 nan 0.000 0.404 141 Q N 0.526 120.258 119.800 -0.113 0.000 2.288 141 Q HA 0.406 4.747 4.340 0.001 0.000 0.254 141 Q C -0.467 175.397 176.000 -0.226 0.000 0.932 141 Q CA -0.264 55.402 55.803 -0.229 0.000 0.902 141 Q CB 1.954 30.460 28.738 -0.385 0.000 1.203 141 Q HN 0.664 nan 8.270 nan 0.000 0.415 142 V N 3.659 123.422 119.914 -0.253 0.000 2.483 142 V HA 0.336 4.456 4.120 0.001 0.000 0.295 142 V C -1.419 174.535 176.094 -0.233 0.000 1.035 142 V CA -0.458 61.761 62.300 -0.135 0.000 0.896 142 V CB 0.892 32.684 31.823 -0.052 0.000 0.986 142 V HN 0.719 nan 8.190 nan 0.000 0.447 143 Y N 6.461 126.822 120.300 0.102 0.000 2.553 143 Y HA 0.469 5.019 4.550 0.001 0.000 0.369 143 Y C 0.440 176.427 175.900 0.146 0.000 0.964 143 Y CA -1.018 57.165 58.100 0.137 0.000 1.156 143 Y CB 0.376 38.908 38.460 0.120 0.000 1.218 143 Y HN 0.383 nan 8.280 nan 0.000 0.630 144 I N 1.235 121.951 120.570 0.242 0.000 2.826 144 I HA -0.018 4.153 4.170 0.001 0.000 0.295 144 I C 1.454 177.749 176.117 0.298 0.000 1.213 144 I CA 1.265 62.684 61.300 0.198 0.000 1.436 144 I CB -0.146 37.883 38.000 0.050 0.000 1.348 144 I HN 0.829 nan 8.210 nan 0.000 0.570 145 G N 4.529 113.452 108.800 0.204 0.000 2.225 145 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 145 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 145 G C 0.559 175.521 174.900 0.102 0.000 0.988 145 G CA 0.355 45.551 45.100 0.160 0.000 0.625 145 G HN 0.590 nan 8.290 nan 0.000 0.527 146 S N -0.530 115.251 115.700 0.134 0.000 2.681 146 S HA 0.457 4.927 4.470 0.001 0.000 0.270 146 S C 1.277 175.873 174.600 -0.006 0.000 1.209 146 S CA 0.330 58.569 58.200 0.065 0.000 0.988 146 S CB 1.691 64.942 63.200 0.085 0.000 1.006 146 S HN 0.423 nan 8.310 nan 0.000 0.558 147 E N -0.272 119.870 120.200 -0.096 0.000 2.077 147 E HA -0.181 4.170 4.350 0.001 0.000 0.193 147 E C -0.035 176.314 176.600 -0.419 0.000 0.989 147 E CA 1.445 57.675 56.400 -0.283 0.000 0.800 147 E CB -0.066 29.393 29.700 -0.402 0.000 0.746 147 E HN 0.696 nan 8.360 nan 0.000 0.452 148 Y N 0.670 120.967 120.300 -0.004 0.000 2.746 148 Y HA 0.150 4.700 4.550 0.001 0.000 0.312 148 Y C 1.511 177.468 175.900 0.094 0.000 1.117 148 Y CA -0.109 58.010 58.100 0.031 0.000 1.324 148 Y CB -0.015 38.436 38.460 -0.015 0.000 1.173 148 Y HN 0.150 nan 8.280 nan 0.000 0.529 149 E N 0.274 120.584 120.200 0.184 0.000 2.065 149 E HA -0.375 3.975 4.350 0.001 0.000 0.201 149 E C 1.739 178.459 176.600 0.200 0.000 1.016 149 E CA 2.083 58.604 56.400 0.203 0.000 0.818 149 E CB -0.087 29.705 29.700 0.153 0.000 0.749 149 E HN 0.684 nan 8.360 nan 0.000 0.453 150 H N 0.213 119.340 119.070 0.095 0.000 2.265 150 H HA -0.200 4.356 4.556 0.000 0.000 0.295 150 H C 2.218 177.603 175.328 0.096 0.000 1.084 150 H CA 2.624 58.719 56.048 0.079 0.000 1.261 150 H CB -0.380 29.417 29.762 0.059 0.000 1.360 150 H HN 0.130 nan 8.280 nan 0.000 0.487 151 Q N 0.426 120.305 119.800 0.132 0.000 2.112 151 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 151 Q C 2.623 178.647 176.000 0.039 0.000 0.987 151 Q CA 2.329 58.168 55.803 0.059 0.000 0.858 151 Q CB -0.701 28.127 28.738 0.149 0.000 0.905 151 Q HN 0.619 nan 8.270 nan 0.000 0.420 152 S N -0.776 114.996 115.700 0.120 0.000 2.368 152 S HA -0.150 4.320 4.470 0.001 0.000 0.225 152 S C 1.988 176.613 174.600 0.042 0.000 1.030 152 S CA 1.368 59.645 58.200 0.129 0.000 0.999 152 S CB -0.645 62.721 63.200 0.278 0.000 0.844 152 S HN 0.481 nan 8.310 nan 0.000 0.459 153 I N 1.691 122.267 120.570 0.010 0.000 2.252 153 I HA -0.127 4.043 4.170 0.001 0.000 0.245 153 I C 2.679 178.754 176.117 -0.070 0.000 1.102 153 I CA 1.215 62.496 61.300 -0.031 0.000 1.385 153 I CB -0.343 37.638 38.000 -0.032 0.000 1.064 153 I HN 0.270 nan 8.210 nan 0.000 0.414 154 K N 0.821 121.144 120.400 -0.128 0.000 2.103 154 K HA -0.184 4.136 4.320 0.001 0.000 0.207 154 K C 1.852 178.416 176.600 -0.060 0.000 1.048 154 K CA 1.449 57.665 56.287 -0.118 0.000 0.930 154 K CB -0.319 32.082 32.500 -0.165 0.000 0.716 154 K HN 0.318 nan 8.250 nan 0.000 0.444 155 N N 1.073 119.750 118.700 -0.039 0.000 2.104 155 N HA -0.143 4.597 4.740 0.001 0.000 0.190 155 N C 1.711 177.203 175.510 -0.031 0.000 1.024 155 N CA 1.048 54.082 53.050 -0.026 0.000 0.853 155 N CB -0.203 38.278 38.487 -0.010 0.000 1.008 155 N HN 0.090 nan 8.380 nan 0.000 0.424 156 I N 1.382 121.932 120.570 -0.032 0.000 2.179 156 I HA -0.159 4.011 4.170 0.001 0.000 0.242 156 I C 2.263 178.361 176.117 -0.032 0.000 1.088 156 I CA 0.650 61.930 61.300 -0.033 0.000 1.357 156 I CB -1.048 36.933 38.000 -0.032 0.000 1.051 156 I HN 0.064 nan 8.210 nan 0.000 0.409 157 I N 0.423 120.972 120.570 -0.035 0.000 2.145 157 I HA -0.399 3.772 4.170 0.001 0.000 0.244 157 I C 2.749 178.850 176.117 -0.027 0.000 1.075 157 I CA 1.726 63.007 61.300 -0.031 0.000 1.332 157 I CB -0.379 37.598 38.000 -0.038 0.000 1.033 157 I HN 0.371 nan 8.210 nan 0.000 0.410 158 Q N 0.829 120.612 119.800 -0.029 0.000 2.084 158 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 158 Q C 2.386 178.372 176.000 -0.023 0.000 0.978 158 Q CA 1.515 57.304 55.803 -0.024 0.000 0.844 158 Q CB -0.020 28.704 28.738 -0.024 0.000 0.898 158 Q HN 0.516 nan 8.270 nan 0.000 0.426 159 L N -0.241 120.966 121.223 -0.026 0.000 2.046 159 L HA -0.183 4.157 4.340 0.001 0.000 0.208 159 L C 2.438 179.294 176.870 -0.023 0.000 1.077 159 L CA 0.790 55.614 54.840 -0.027 0.000 0.747 159 L CB -0.445 41.594 42.059 -0.034 0.000 0.896 159 L HN 0.125 nan 8.230 nan 0.000 0.432 160 V N -0.261 119.640 119.914 -0.022 0.000 2.261 160 V HA -0.306 3.815 4.120 0.001 0.000 0.246 160 V C 2.183 178.269 176.094 -0.015 0.000 1.047 160 V CA 1.954 64.244 62.300 -0.018 0.000 1.015 160 V CB -0.541 31.271 31.823 -0.018 0.000 0.642 160 V HN 0.417 nan 8.190 nan 0.000 0.446 161 D N 0.511 120.902 120.400 -0.015 0.000 2.126 161 D HA -0.210 4.430 4.640 0.001 0.000 0.190 161 D C 2.171 178.465 176.300 -0.011 0.000 1.001 161 D CA 2.037 56.030 54.000 -0.012 0.000 0.841 161 D CB -0.397 40.395 40.800 -0.012 0.000 0.949 161 D HN 0.459 nan 8.370 nan 0.000 0.446 162 A N 0.292 123.105 122.820 -0.013 0.000 1.929 162 A HA 0.066 4.386 4.320 0.001 0.000 0.216 162 A C 2.357 179.935 177.584 -0.011 0.000 1.176 162 A CA 1.891 53.921 52.037 -0.012 0.000 0.628 162 A CB -0.875 18.117 19.000 -0.014 0.000 0.816 162 A HN 0.307 nan 8.150 nan 0.000 0.444 163 G N -0.863 107.930 108.800 -0.012 0.000 2.422 163 G HA2 -0.171 3.789 3.960 0.001 0.000 0.218 163 G HA3 -0.171 3.789 3.960 0.001 0.000 0.218 163 G C 1.451 176.347 174.900 -0.007 0.000 1.146 163 G CA 1.150 46.243 45.100 -0.011 0.000 0.769 163 G HN 0.328 nan 8.290 nan 0.000 0.547 164 M N 0.616 120.212 119.600 -0.007 0.000 2.296 164 M HA 0.035 4.515 4.480 0.001 0.000 0.265 164 M C 2.232 178.531 176.300 -0.002 0.000 1.064 164 M CA 0.917 56.214 55.300 -0.005 0.000 1.109 164 M CB -0.702 31.894 32.600 -0.006 0.000 1.396 164 M HN 0.227 nan 8.290 nan 0.000 0.430 165 K N -0.743 119.655 120.400 -0.003 0.000 2.362 165 K HA -0.032 4.288 4.320 0.001 0.000 0.200 165 K C 1.521 178.122 176.600 0.001 0.000 1.046 165 K CA 0.709 56.995 56.287 -0.002 0.000 0.952 165 K CB 0.302 32.800 32.500 -0.003 0.000 0.753 165 K HN 0.165 nan 8.250 nan 0.000 0.466 166 V N -1.027 118.888 119.914 0.002 0.000 3.392 166 V HA 0.130 4.250 4.120 0.001 0.000 0.285 166 V C 0.666 176.766 176.094 0.010 0.000 1.582 166 V CA 0.589 62.892 62.300 0.004 0.000 1.034 166 V CB 1.208 33.031 31.823 -0.000 0.000 0.846 166 V HN 0.462 nan 8.190 nan 0.000 0.431 167 G N 1.177 109.983 108.800 0.009 0.000 2.141 167 G HA2 -0.285 3.675 3.960 0.001 0.000 0.242 167 G HA3 -0.285 3.675 3.960 0.001 0.000 0.242 167 G C -0.017 174.887 174.900 0.006 0.000 0.982 167 G CA 0.454 45.562 45.100 0.013 0.000 0.662 167 G HN 0.414 nan 8.290 nan 0.000 0.527 168 M N 2.018 121.618 119.600 0.001 0.000 2.108 168 M HA 0.602 5.083 4.480 0.001 0.000 0.354 168 M C -2.265 174.032 176.300 -0.005 0.000 1.229 168 M CA -2.664 52.634 55.300 -0.004 0.000 1.081 168 M CB 1.060 33.655 32.600 -0.009 0.000 1.606 168 M HN -0.050 nan 8.290 nan 0.000 0.467 169 P HA 0.204 nan 4.420 nan 0.000 0.271 169 P C -1.104 176.194 177.300 -0.003 0.000 1.216 169 P CA -0.215 62.888 63.100 0.006 0.000 0.776 169 P CB 0.462 32.179 31.700 0.028 0.000 0.881 170 T N 3.395 117.946 114.554 -0.005 0.000 2.795 170 T HA 0.488 4.839 4.350 0.001 0.000 0.282 170 T C 0.031 174.725 174.700 -0.010 0.000 0.980 170 T CA -0.379 61.712 62.100 -0.015 0.000 1.012 170 T CB 0.438 69.293 68.868 -0.021 0.000 0.936 170 T HN 0.357 nan 8.240 nan 0.000 0.457 171 M N 3.632 123.219 119.600 -0.021 0.000 2.088 171 M HA 0.640 5.120 4.480 0.001 0.000 0.346 171 M C -0.334 175.941 176.300 -0.041 0.000 1.111 171 M CA -0.694 54.594 55.300 -0.020 0.000 1.017 171 M CB 0.451 33.037 32.600 -0.024 0.000 1.568 171 M HN 0.678 nan 8.290 nan 0.000 0.445 172 A N 5.112 127.909 122.820 -0.039 0.000 2.328 172 A HA 0.622 4.942 4.320 0.001 0.000 0.284 172 A C -0.832 176.714 177.584 -0.063 0.000 1.160 172 A CA -0.603 51.403 52.037 -0.053 0.000 0.818 172 A CB 0.514 19.487 19.000 -0.045 0.000 1.087 172 A HN 0.681 nan 8.150 nan 0.000 0.504 173 V N 2.857 122.720 119.914 -0.085 0.000 2.384 173 V HA 0.359 4.480 4.120 0.001 0.000 0.287 173 V C 0.685 176.720 176.094 -0.098 0.000 1.020 173 V CA -0.181 62.061 62.300 -0.097 0.000 0.850 173 V CB 1.489 33.251 31.823 -0.103 0.000 0.987 173 V HN 0.993 nan 8.190 nan 0.000 0.436 174 T N 1.788 116.319 114.554 -0.039 0.000 2.987 174 T HA 0.441 4.792 4.350 0.001 0.000 0.288 174 T C 0.565 175.366 174.700 0.167 0.000 0.981 174 T CA -0.153 61.989 62.100 0.070 0.000 1.031 174 T CB 0.242 69.237 68.868 0.213 0.000 0.976 174 T HN 0.844 nan 8.240 nan 0.000 0.612 175 G N 2.415 111.180 108.800 -0.058 0.000 2.476 175 G HA2 0.548 4.509 3.960 0.001 0.000 0.269 175 G HA3 0.548 4.509 3.960 0.001 0.000 0.269 175 G C -0.304 174.747 174.900 0.251 0.000 1.195 175 G CA -0.716 44.383 45.100 -0.001 0.000 0.843 175 G HN 0.762 nan 8.290 nan 0.000 0.545 182 R N 4.301 124.652 120.500 -0.248 0.000 4.231 182 R HA 0.355 4.695 4.340 0.001 0.000 0.250 182 R C -0.336 175.926 176.300 -0.063 0.000 1.600 182 R CA -0.349 55.618 56.100 -0.223 0.000 1.523 182 R CB -0.041 30.250 30.300 -0.016 0.000 1.422 182 R HN 0.809 nan 8.270 nan 0.000 0.759 183 D N -1.283 119.041 120.400 -0.128 0.000 2.506 183 D HA -0.033 4.607 4.640 0.001 0.000 0.254 183 D C 0.673 177.036 176.300 0.105 0.000 1.089 183 D CA -0.750 53.266 54.000 0.028 0.000 1.050 183 D CB 0.841 41.645 40.800 0.005 0.000 1.221 183 D HN -0.077 nan 8.370 nan 0.000 0.589 184 Q N 0.452 120.337 119.800 0.142 0.000 2.096 184 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 184 Q C 1.975 178.037 176.000 0.104 0.000 0.982 184 Q CA 1.854 57.756 55.803 0.164 0.000 0.850 184 Q CB -0.113 28.685 28.738 0.101 0.000 0.901 184 Q HN 0.716 nan 8.270 nan 0.000 0.422 185 R N -1.078 119.457 120.500 0.058 0.000 2.120 185 R HA -0.166 4.174 4.340 0.001 0.000 0.234 185 R C 2.212 178.524 176.300 0.019 0.000 1.123 185 R CA 1.442 57.561 56.100 0.032 0.000 0.975 185 R CB -1.032 29.282 30.300 0.024 0.000 0.866 185 R HN 0.288 nan 8.270 nan 0.000 0.446 186 Y N 1.181 121.410 120.300 -0.119 0.000 2.133 186 Y HA -0.096 4.455 4.550 0.001 0.000 0.287 186 Y C 1.659 177.468 175.900 -0.153 0.000 1.134 186 Y CA 1.336 59.316 58.100 -0.200 0.000 1.133 186 Y CB -0.288 37.944 38.460 -0.379 0.000 0.987 186 Y HN -0.089 nan 8.280 nan 0.000 0.502 187 F N -0.223 119.721 119.950 -0.010 0.000 2.269 187 F HA -0.148 4.379 4.527 0.000 0.000 0.301 187 F C 2.722 178.436 175.800 -0.143 0.000 1.082 187 F CA 1.478 59.422 58.000 -0.093 0.000 1.360 187 F CB -1.135 37.923 39.000 0.098 0.000 1.041 187 F HN 0.001 nan 8.300 nan 0.000 0.512 188 S N 0.145 115.875 115.700 0.051 0.000 2.368 188 S HA -0.153 4.317 4.470 0.001 0.000 0.225 188 S C 2.071 176.630 174.600 -0.069 0.000 1.030 188 S CA 0.964 59.155 58.200 -0.016 0.000 0.999 188 S CB -0.514 62.677 63.200 -0.016 0.000 0.844 188 S HN 0.302 nan 8.310 nan 0.000 0.459 189 L N 1.695 122.842 121.223 -0.126 0.000 1.994 189 L HA 0.002 4.342 4.340 0.001 0.000 0.208 189 L C 2.315 179.085 176.870 -0.167 0.000 1.071 189 L CA 2.104 56.857 54.840 -0.146 0.000 0.745 189 L CB -0.989 40.970 42.059 -0.167 0.000 0.892 189 L HN 0.232 nan 8.230 nan 0.000 0.431 190 A N -1.045 121.611 122.820 -0.274 0.000 1.873 190 A HA -0.190 4.130 4.320 0.001 0.000 0.215 190 A C 2.349 179.882 177.584 -0.086 0.000 1.186 190 A CA 2.383 54.296 52.037 -0.207 0.000 0.616 190 A CB -1.438 17.387 19.000 -0.291 0.000 0.823 190 A HN 0.634 nan 8.150 nan 0.000 0.442 191 T N -1.726 112.799 114.554 -0.049 0.000 2.708 191 T HA -0.215 4.135 4.350 0.001 0.000 0.266 191 T C 1.988 176.658 174.700 -0.050 0.000 1.037 191 T CA 1.640 63.718 62.100 -0.038 0.000 1.146 191 T CB -0.316 68.531 68.868 -0.036 0.000 0.865 191 T HN 0.363 nan 8.240 nan 0.000 0.435 192 R N 1.405 121.871 120.500 -0.055 0.000 2.075 192 R HA 0.177 4.518 4.340 0.001 0.000 0.232 192 R C 2.389 178.663 176.300 -0.044 0.000 1.126 192 R CA 1.255 57.325 56.100 -0.051 0.000 0.963 192 R CB -1.077 29.193 30.300 -0.050 0.000 0.858 192 R HN 0.592 nan 8.270 nan 0.000 0.435 193 I N 0.306 120.848 120.570 -0.046 0.000 2.163 193 I HA -0.291 3.880 4.170 0.001 0.000 0.243 193 I C 2.285 178.383 176.117 -0.031 0.000 1.085 193 I CA 1.538 62.817 61.300 -0.035 0.000 1.347 193 I CB -0.548 37.432 38.000 -0.034 0.000 1.044 193 I HN 0.315 nan 8.210 nan 0.000 0.408 194 A N 0.702 123.501 122.820 -0.036 0.000 1.908 194 A HA -0.182 4.138 4.320 0.001 0.000 0.218 194 A C 2.522 180.088 177.584 -0.031 0.000 1.181 194 A CA 1.958 53.975 52.037 -0.033 0.000 0.627 194 A CB -0.791 18.188 19.000 -0.036 0.000 0.818 194 A HN 0.465 nan 8.150 nan 0.000 0.445 195 A N -0.608 122.192 122.820 -0.035 0.000 1.930 195 A HA -0.104 4.216 4.320 0.001 0.000 0.217 195 A C 1.953 179.520 177.584 -0.029 0.000 1.175 195 A CA 1.937 53.954 52.037 -0.034 0.000 0.627 195 A CB -0.416 18.560 19.000 -0.041 0.000 0.815 195 A HN 0.558 nan 8.150 nan 0.000 0.443 196 E N -0.779 119.404 120.200 -0.028 0.000 2.106 196 E HA -0.126 4.224 4.350 0.001 0.000 0.192 196 E C 1.934 178.523 176.600 -0.019 0.000 0.984 196 E CA 1.285 57.672 56.400 -0.023 0.000 0.806 196 E CB -0.162 29.525 29.700 -0.022 0.000 0.750 196 E HN 0.425 nan 8.360 nan 0.000 0.458 197 M N -1.470 118.118 119.600 -0.020 0.000 2.374 197 M HA 0.122 4.602 4.480 0.001 0.000 0.264 197 M C 1.454 177.743 176.300 -0.019 0.000 1.067 197 M CA 1.522 56.811 55.300 -0.019 0.000 1.103 197 M CB -0.026 32.562 32.600 -0.021 0.000 1.402 197 M HN 0.361 nan 8.290 nan 0.000 0.444 198 G N -0.946 107.842 108.800 -0.020 0.000 2.370 198 G HA2 0.040 4.001 3.960 0.001 0.000 0.174 198 G HA3 0.040 4.001 3.960 0.001 0.000 0.174 198 G C 0.205 175.095 174.900 -0.017 0.000 1.002 198 G CA -0.127 44.962 45.100 -0.018 0.000 0.730 198 G HN 0.706 nan 8.290 nan 0.000 0.497 199 A N 0.049 122.857 122.820 -0.020 0.000 2.511 199 A HA 0.583 4.903 4.320 0.001 0.000 0.242 199 A C 1.187 178.764 177.584 -0.013 0.000 1.069 199 A CA 1.040 53.066 52.037 -0.017 0.000 0.763 199 A CB 0.430 19.417 19.000 -0.022 0.000 1.001 199 A HN 0.332 nan 8.150 nan 0.000 0.498 200 Q N 0.613 120.413 119.800 -0.001 0.000 2.376 200 Q HA 0.313 4.653 4.340 0.001 0.000 0.206 200 Q C -0.240 175.770 176.000 0.018 0.000 0.921 200 Q CA 0.958 56.765 55.803 0.007 0.000 0.911 200 Q CB 0.203 28.954 28.738 0.023 0.000 1.032 200 Q HN 0.770 nan 8.270 nan 0.000 0.510 201 I N 0.372 120.962 120.570 0.033 0.000 2.647 201 I HA 0.368 4.538 4.170 0.001 0.000 0.295 201 I C -0.961 175.170 176.117 0.024 0.000 1.078 201 I CA -1.031 60.307 61.300 0.064 0.000 1.048 201 I CB 2.250 40.340 38.000 0.150 0.000 1.239 201 I HN -0.125 nan 8.210 nan 0.000 0.421 202 I N 4.456 125.035 120.570 0.015 0.000 2.466 202 I HA 0.386 4.556 4.170 0.001 0.000 0.289 202 I C -0.364 175.743 176.117 -0.017 0.000 1.026 202 I CA -0.642 60.649 61.300 -0.015 0.000 1.078 202 I CB 1.831 39.810 38.000 -0.034 0.000 1.249 202 I HN 0.572 nan 8.210 nan 0.000 0.429 203 K N 3.977 124.348 120.400 -0.048 0.000 2.206 203 K HA 0.663 4.983 4.320 0.001 0.000 0.264 203 K C -0.692 175.818 176.600 -0.150 0.000 0.967 203 K CA -0.051 56.183 56.287 -0.088 0.000 0.844 203 K CB 1.992 34.428 32.500 -0.106 0.000 1.099 203 K HN 0.798 nan 8.250 nan 0.000 0.441 204 T N 1.729 116.161 114.554 -0.203 0.000 2.647 204 T HA 0.421 4.772 4.350 0.001 0.000 0.295 204 T C -1.656 172.769 174.700 -0.457 0.000 1.126 204 T CA -0.518 61.394 62.100 -0.313 0.000 1.040 204 T CB 0.326 69.063 68.868 -0.219 0.000 1.472 204 T HN 0.397 nan 8.240 nan 0.000 0.500 205 Y N 0.307 120.350 120.300 -0.428 0.000 2.453 205 Y HA 0.592 5.143 4.550 0.000 0.000 0.326 205 Y C -0.182 175.609 175.900 -0.182 0.000 1.186 205 Y CA -0.657 57.283 58.100 -0.266 0.000 1.200 205 Y CB 0.822 39.137 38.460 -0.242 0.000 1.247 205 Y HN 0.627 nan 8.280 nan 0.000 0.482 206 Y N 1.073 121.325 120.300 -0.079 0.000 2.336 206 Y HA 0.490 5.040 4.550 0.000 0.000 0.331 206 Y C -0.801 175.070 175.900 -0.048 0.000 1.211 206 Y CA -0.490 57.419 58.100 -0.319 0.000 1.346 206 Y CB 0.591 38.799 38.460 -0.419 0.000 1.271 206 Y HN 0.328 nan 8.280 nan 0.000 0.538 207 V N 6.017 125.348 119.914 -0.972 0.000 2.709 207 V HA 0.176 4.296 4.120 0.001 0.000 0.308 207 V C 0.446 176.085 176.094 -0.758 0.000 1.062 207 V CA -0.841 61.179 62.300 -0.467 0.000 0.901 207 V CB 1.893 33.731 31.823 0.025 0.000 1.003 207 V HN 0.852 nan 8.190 nan 0.000 0.425 208 E N 2.610 122.644 120.200 -0.276 0.000 2.097 208 E HA -0.174 4.177 4.350 0.001 0.000 0.196 208 E C 0.506 177.076 176.600 -0.051 0.000 1.000 208 E CA 1.384 57.733 56.400 -0.085 0.000 0.804 208 E CB -0.021 29.689 29.700 0.018 0.000 0.740 208 E HN 0.776 nan 8.360 nan 0.000 0.454 209 K N -2.332 118.046 120.400 -0.037 0.000 2.482 209 K HA 0.580 4.900 4.320 0.001 0.000 0.251 209 K C 0.469 177.092 176.600 0.038 0.000 0.936 209 K CA -0.246 56.053 56.287 0.019 0.000 0.791 209 K CB 2.218 34.738 32.500 0.033 0.000 1.213 209 K HN 0.025 nan 8.250 nan 0.000 0.428 210 G N 1.906 110.744 108.800 0.063 0.000 2.176 210 G HA2 -0.321 3.639 3.960 0.001 0.000 0.232 210 G HA3 -0.321 3.639 3.960 0.001 0.000 0.232 210 G C 0.308 175.256 174.900 0.079 0.000 0.986 210 G CA 0.181 45.319 45.100 0.063 0.000 0.643 210 G HN 0.660 nan 8.290 nan 0.000 0.522 211 F N 1.750 121.664 119.950 -0.060 0.000 2.161 211 F HA -0.026 4.502 4.527 0.001 0.000 0.300 211 F C 2.423 178.224 175.800 0.001 0.000 1.089 211 F CA 2.499 60.466 58.000 -0.055 0.000 1.282 211 F CB -0.016 38.912 39.000 -0.120 0.000 1.010 211 F HN 0.427 nan 8.300 nan 0.000 0.485 212 E N -0.049 120.189 120.200 0.064 0.000 2.114 212 E HA -0.297 4.053 4.350 0.001 0.000 0.199 212 E C 2.236 178.764 176.600 -0.119 0.000 1.008 212 E CA 1.759 58.143 56.400 -0.028 0.000 0.810 212 E CB -0.303 29.419 29.700 0.037 0.000 0.739 212 E HN 0.503 nan 8.360 nan 0.000 0.456 213 R N 0.375 120.821 120.500 -0.091 0.000 2.073 213 R HA -0.026 4.315 4.340 0.001 0.000 0.229 213 R C 2.493 178.710 176.300 -0.138 0.000 1.120 213 R CA 0.832 56.880 56.100 -0.086 0.000 0.967 213 R CB -0.271 30.006 30.300 -0.039 0.000 0.862 213 R HN 0.160 nan 8.270 nan 0.000 0.436 214 I N 0.211 120.660 120.570 -0.201 0.000 2.118 214 I HA -0.332 3.838 4.170 0.001 0.000 0.241 214 I C 2.155 178.083 176.117 -0.316 0.000 1.070 214 I CA 1.429 62.577 61.300 -0.253 0.000 1.327 214 I CB -0.425 37.368 38.000 -0.346 0.000 1.034 214 I HN -0.009 nan 8.210 nan 0.000 0.405 215 V N 1.019 120.658 119.914 -0.459 0.000 2.261 215 V HA -0.320 3.800 4.120 0.001 0.000 0.246 215 V C 2.722 178.699 176.094 -0.194 0.000 1.047 215 V CA 2.134 64.232 62.300 -0.337 0.000 1.015 215 V CB -1.074 30.550 31.823 -0.332 0.000 0.642 215 V HN 0.528 nan 8.190 nan 0.000 0.446 216 A N 0.390 123.115 122.820 -0.159 0.000 1.933 216 A HA -0.089 4.232 4.320 0.001 0.000 0.218 216 A C 2.275 179.804 177.584 -0.092 0.000 1.175 216 A CA 1.884 53.858 52.037 -0.105 0.000 0.628 216 A CB -1.041 17.911 19.000 -0.080 0.000 0.814 216 A HN 0.576 nan 8.150 nan 0.000 0.444 217 G N -2.071 106.671 108.800 -0.096 0.000 2.920 217 G HA2 0.159 4.120 3.960 0.001 0.000 0.208 217 G HA3 0.159 4.120 3.960 0.001 0.000 0.208 217 G C 0.425 175.279 174.900 -0.077 0.000 1.159 217 G CA 0.750 45.805 45.100 -0.076 0.000 0.784 217 G HN 0.528 nan 8.290 nan 0.000 0.535 218 C N 1.790 121.032 119.300 -0.095 0.000 2.264 218 C HA 0.608 5.069 4.460 0.001 0.000 0.324 218 C C -1.402 173.537 174.990 -0.085 0.000 1.267 218 C CA -2.151 56.813 59.018 -0.089 0.000 1.618 218 C CB 1.518 29.194 27.740 -0.107 0.000 2.278 218 C HN 0.178 nan 8.230 nan 0.000 0.499 219 P HA 0.056 nan 4.420 nan 0.000 0.245 219 P C 0.032 177.286 177.300 -0.076 0.000 1.212 219 P CA 0.771 63.831 63.100 -0.067 0.000 0.774 219 P CB -0.252 31.417 31.700 -0.051 0.000 0.999 220 V N -5.772 114.092 119.914 -0.084 0.000 3.141 220 V HA 0.719 4.839 4.120 0.001 0.000 0.312 220 V C -3.125 172.894 176.094 -0.125 0.000 1.157 220 V CA -3.404 58.838 62.300 -0.097 0.000 1.041 220 V CB 1.337 33.120 31.823 -0.067 0.000 1.071 220 V HN -0.375 nan 8.190 nan 0.000 0.441 221 P HA 0.327 nan 4.420 nan 0.000 0.265 221 P C -0.636 176.610 177.300 -0.089 0.000 1.193 221 P CA 0.415 63.376 63.100 -0.232 0.000 0.765 221 P CB 0.211 31.589 31.700 -0.537 0.000 0.823 222 I N 3.119 123.655 120.570 -0.056 0.000 2.377 222 I HA 0.306 4.476 4.170 0.001 0.000 0.293 222 I C -0.158 176.007 176.117 0.080 0.000 0.987 222 I CA -0.883 60.420 61.300 0.005 0.000 1.185 222 I CB 1.807 39.787 38.000 -0.033 0.000 1.341 222 I HN -0.010 nan 8.210 nan 0.000 0.455 223 V N 6.702 126.667 119.914 0.085 0.000 2.628 223 V HA 0.466 4.586 4.120 0.001 0.000 0.306 223 V C -0.086 176.022 176.094 0.025 0.000 1.045 223 V CA -0.688 61.660 62.300 0.080 0.000 0.905 223 V CB 2.274 34.142 31.823 0.075 0.000 0.997 223 V HN 0.568 nan 8.190 nan 0.000 0.436 224 I N 1.826 122.402 120.570 0.011 0.000 2.498 224 I HA 0.916 5.086 4.170 0.001 0.000 0.301 224 I C 0.283 176.336 176.117 -0.106 0.000 0.984 224 I CA -0.375 60.896 61.300 -0.048 0.000 1.204 224 I CB 1.585 39.561 38.000 -0.041 0.000 1.362 224 I HN 0.605 nan 8.210 nan 0.000 0.471 225 A N 3.938 126.626 122.820 -0.220 0.000 2.316 225 A HA 0.588 4.908 4.320 0.001 0.000 0.284 225 A C 1.256 178.825 177.584 -0.025 0.000 1.115 225 A CA -0.013 51.910 52.037 -0.191 0.000 0.812 225 A CB 0.660 19.379 19.000 -0.469 0.000 1.064 225 A HN 1.063 nan 8.150 nan 0.000 0.489 226 G N 0.822 109.645 108.800 0.037 0.000 2.422 226 G HA2 0.380 4.340 3.960 0.001 0.000 0.218 226 G HA3 0.380 4.340 3.960 0.001 0.000 0.218 226 G C 1.183 176.159 174.900 0.127 0.000 1.140 226 G CA 0.983 46.117 45.100 0.056 0.000 0.775 226 G HN 2.307 nan 8.290 nan 0.000 0.545 227 G N 0.093 109.036 108.800 0.238 0.000 2.752 227 G HA2 -0.195 3.765 3.960 0.001 0.000 0.234 227 G HA3 -0.195 3.765 3.960 0.001 0.000 0.234 227 G C 0.174 175.148 174.900 0.124 0.000 1.367 227 G CA 0.123 45.371 45.100 0.245 0.000 0.879 227 G HN 1.094 nan 8.290 nan 0.000 0.563 228 K N -0.170 120.283 120.400 0.088 0.000 2.397 228 K HA 0.452 4.773 4.320 0.001 0.000 0.265 228 K C 0.492 177.095 176.600 0.005 0.000 0.982 228 K CA 0.208 56.521 56.287 0.043 0.000 0.931 228 K CB 0.447 32.968 32.500 0.037 0.000 0.943 228 K HN 0.595 nan 8.250 nan 0.000 0.501 229 K N 2.036 122.423 120.400 -0.021 0.000 2.447 229 K HA 0.073 4.393 4.320 0.001 0.000 0.281 229 K C -0.988 175.595 176.600 -0.027 0.000 1.031 229 K CA 0.397 56.657 56.287 -0.045 0.000 1.019 229 K CB -0.024 32.446 32.500 -0.050 0.000 0.918 229 K HN 0.600 nan 8.250 nan 0.000 0.476 230 L N 6.053 127.255 121.223 -0.036 0.000 2.303 230 L HA 0.554 4.894 4.340 0.001 0.000 0.266 230 L C -2.051 174.797 176.870 -0.036 0.000 1.011 230 L CA -2.877 51.945 54.840 -0.031 0.000 0.818 230 L CB 1.809 43.848 42.059 -0.032 0.000 1.326 230 L HN 0.570 nan 8.230 nan 0.000 0.435 231 P HA 0.027 nan 4.420 nan 0.000 0.265 231 P C -0.098 177.170 177.300 -0.054 0.000 1.193 231 P CA 0.057 63.143 63.100 -0.025 0.000 0.765 231 P CB 0.645 32.326 31.700 -0.031 0.000 0.823 232 E N 2.103 122.279 120.200 -0.041 0.000 2.136 232 E HA -0.262 4.088 4.350 0.001 0.000 0.202 232 E C 1.888 178.428 176.600 -0.099 0.000 1.019 232 E CA 1.585 57.908 56.400 -0.128 0.000 0.819 232 E CB -0.305 29.195 29.700 -0.333 0.000 0.739 232 E HN 0.382 nan 8.360 nan 0.000 0.458 233 R N 0.398 120.804 120.500 -0.156 0.000 2.092 233 R HA -0.116 4.225 4.340 0.001 0.000 0.231 233 R C 1.901 178.072 176.300 -0.214 0.000 1.119 233 R CA 1.393 57.275 56.100 -0.364 0.000 0.970 233 R CB 0.026 29.763 30.300 -0.938 0.000 0.864 233 R HN 0.239 nan 8.270 nan 0.000 0.440 234 E N -0.293 119.809 120.200 -0.163 0.000 2.106 234 E HA -0.144 4.207 4.350 0.001 0.000 0.192 234 E C 1.881 178.427 176.600 -0.090 0.000 0.984 234 E CA 1.002 57.335 56.400 -0.111 0.000 0.806 234 E CB -0.023 29.629 29.700 -0.080 0.000 0.750 234 E HN 0.406 nan 8.360 nan 0.000 0.458 235 A N 1.207 123.974 122.820 -0.089 0.000 1.902 235 A HA -0.149 4.172 4.320 0.001 0.000 0.217 235 A C 2.170 179.706 177.584 -0.080 0.000 1.181 235 A CA 0.979 52.967 52.037 -0.083 0.000 0.623 235 A CB -0.607 18.341 19.000 -0.088 0.000 0.818 235 A HN 0.134 nan 8.150 nan 0.000 0.443 236 L N -0.739 120.443 121.223 -0.068 0.000 2.131 236 L HA -0.169 4.172 4.340 0.001 0.000 0.210 236 L C 2.674 179.543 176.870 -0.002 0.000 1.092 236 L CA 1.197 56.023 54.840 -0.024 0.000 0.759 236 L CB -0.523 41.543 42.059 0.012 0.000 0.903 236 L HN 0.376 nan 8.230 nan 0.000 0.435 237 E N 0.042 120.214 120.200 -0.046 0.000 2.051 237 E HA -0.259 4.092 4.350 0.001 0.000 0.192 237 E C 2.144 178.707 176.600 -0.061 0.000 0.991 237 E CA 1.330 57.711 56.400 -0.033 0.000 0.799 237 E CB -0.155 29.500 29.700 -0.076 0.000 0.748 237 E HN 0.440 nan 8.360 nan 0.000 0.449 238 M N 0.054 119.562 119.600 -0.152 0.000 2.080 238 M HA -0.232 4.249 4.480 0.001 0.000 0.260 238 M C 2.439 178.500 176.300 -0.398 0.000 1.068 238 M CA 1.641 56.732 55.300 -0.348 0.000 1.109 238 M CB -0.204 32.257 32.600 -0.232 0.000 1.342 238 M HN 0.181 nan 8.290 nan 0.000 0.405 239 C N -0.610 118.571 119.300 -0.198 0.000 2.413 239 C HA -0.217 4.243 4.460 0.001 0.000 0.277 239 C C 2.258 177.169 174.990 -0.132 0.000 1.228 239 C CA 1.007 59.929 59.018 -0.161 0.000 1.731 239 C CB -1.612 26.084 27.740 -0.074 0.000 2.042 239 C HN 0.890 nan 8.230 nan 0.000 0.468 240 W N 1.241 122.432 121.300 -0.182 0.000 2.318 240 W HA -0.221 4.440 4.660 0.000 0.000 0.313 240 W C 2.559 178.986 176.519 -0.154 0.000 1.221 240 W CA 1.803 59.069 57.345 -0.132 0.000 1.266 240 W CB -0.353 29.051 29.460 -0.094 0.000 1.150 240 W HN 0.308 nan 8.180 nan 0.000 0.496 241 Q N 0.105 119.927 119.800 0.036 0.000 2.061 241 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 241 Q C 2.377 178.207 176.000 -0.284 0.000 0.984 241 Q CA 2.084 57.824 55.803 -0.104 0.000 0.846 241 Q CB -1.511 27.108 28.738 -0.197 0.000 0.902 241 Q HN 0.448 nan 8.270 nan 0.000 0.421 242 A N 1.240 123.773 122.820 -0.477 0.000 1.865 242 A HA -0.177 4.143 4.320 0.001 0.000 0.217 242 A C 2.101 179.624 177.584 -0.102 0.000 1.191 242 A CA 1.421 53.259 52.037 -0.331 0.000 0.623 242 A CB -0.579 18.161 19.000 -0.432 0.000 0.826 242 A HN 0.270 nan 8.150 nan 0.000 0.444 243 I N 0.369 120.806 120.570 -0.222 0.000 2.163 243 I HA -0.231 3.940 4.170 0.001 0.000 0.243 243 I C 2.184 178.126 176.117 -0.292 0.000 1.085 243 I CA 2.202 63.366 61.300 -0.227 0.000 1.347 243 I CB -1.623 36.201 38.000 -0.293 0.000 1.044 243 I HN 0.444 nan 8.210 nan 0.000 0.408 244 D N 0.661 120.740 120.400 -0.535 0.000 2.149 244 D HA -0.236 4.405 4.640 0.001 0.000 0.198 244 D C 1.991 178.159 176.300 -0.220 0.000 0.990 244 D CA 1.299 54.965 54.000 -0.558 0.000 0.839 244 D CB 0.037 40.186 40.800 -1.086 0.000 0.948 244 D HN 0.390 nan 8.370 nan 0.000 0.460 245 Q N -1.516 118.245 119.800 -0.065 0.000 2.365 245 Q HA 0.252 4.593 4.340 0.001 0.000 0.203 245 Q C 1.006 177.071 176.000 0.108 0.000 0.929 245 Q CA 0.471 56.340 55.803 0.110 0.000 0.948 245 Q CB 0.855 29.798 28.738 0.342 0.000 1.043 245 Q HN 0.417 nan 8.270 nan 0.000 0.505 246 G N -0.115 108.712 108.800 0.045 0.000 2.192 246 G HA2 -0.197 3.763 3.960 0.001 0.000 0.193 246 G HA3 -0.197 3.763 3.960 0.001 0.000 0.193 246 G C 0.228 175.141 174.900 0.022 0.000 0.999 246 G CA -0.307 44.792 45.100 -0.000 0.000 0.659 246 G HN 0.466 nan 8.290 nan 0.000 0.503 247 A N 0.447 123.350 122.820 0.138 0.000 2.520 247 A HA 0.627 4.947 4.320 0.001 0.000 0.235 247 A C 1.398 179.002 177.584 0.032 0.000 1.065 247 A CA 1.314 53.435 52.037 0.140 0.000 0.764 247 A CB 0.415 19.552 19.000 0.229 0.000 1.002 247 A HN 0.932 nan 8.150 nan 0.000 0.502 248 S N 0.311 116.034 115.700 0.038 0.000 2.556 248 S HA 0.462 4.932 4.470 0.001 0.000 0.216 248 S C 0.701 175.394 174.600 0.155 0.000 0.970 248 S CA 0.516 58.740 58.200 0.040 0.000 0.912 248 S CB -0.155 63.001 63.200 -0.074 0.000 0.790 248 S HN 1.597 nan 8.310 nan 0.000 0.504 249 G N 0.591 109.447 108.800 0.093 0.000 2.313 249 G HA2 0.410 4.370 3.960 0.001 0.000 0.296 249 G HA3 0.410 4.370 3.960 0.001 0.000 0.296 249 G C -1.635 173.264 174.900 -0.002 0.000 1.356 249 G CA -0.137 44.981 45.100 0.031 0.000 0.833 249 G HN 0.592 nan 8.290 nan 0.000 0.552 250 V N -2.329 117.562 119.914 -0.038 0.000 2.962 250 V HA 0.896 5.016 4.120 0.001 0.000 0.313 250 V C -1.590 174.489 176.094 -0.024 0.000 1.099 250 V CA -0.742 61.535 62.300 -0.039 0.000 0.971 250 V CB 2.330 34.117 31.823 -0.059 0.000 1.028 250 V HN 0.876 nan 8.190 nan 0.000 0.430 251 D N 3.933 124.322 120.400 -0.018 0.000 2.400 251 D HA 0.428 5.068 4.640 0.001 0.000 0.272 251 D C -0.474 175.847 176.300 0.036 0.000 1.220 251 D CA -0.255 53.750 54.000 0.009 0.000 0.897 251 D CB 1.049 41.843 40.800 -0.011 0.000 1.134 251 D HN 0.710 nan 8.370 nan 0.000 0.507 252 M N 1.282 120.912 119.600 0.049 0.000 2.255 252 M HA 0.498 4.979 4.480 0.001 0.000 0.336 252 M C 1.166 177.543 176.300 0.127 0.000 1.135 252 M CA 0.038 55.368 55.300 0.051 0.000 1.145 252 M CB 1.879 34.481 32.600 0.004 0.000 1.473 252 M HN 0.422 nan 8.290 nan 0.000 0.462 253 G N 0.663 109.506 108.800 0.072 0.000 2.449 253 G HA2 0.164 4.124 3.960 0.001 0.000 0.192 253 G HA3 0.164 4.124 3.960 0.001 0.000 0.192 253 G C 1.056 175.438 174.900 -0.864 0.000 1.776 253 G CA -0.224 44.918 45.100 0.070 0.000 0.699 253 G HN 0.649 nan 8.290 nan 0.000 0.745 254 R N 0.742 120.707 120.500 -0.890 0.000 2.096 254 R HA -0.078 4.262 4.340 0.001 0.000 0.240 254 R C 2.083 178.003 176.300 -0.634 0.000 1.139 254 R CA 1.492 56.967 56.100 -1.042 0.000 0.952 254 R CB -0.381 29.689 30.300 -0.384 0.000 0.854 254 R HN 0.238 nan 8.270 nan 0.000 0.436 255 N N 0.421 118.921 118.700 -0.333 0.000 2.513 255 N HA -0.111 4.629 4.740 0.001 0.000 0.187 255 N C 1.525 176.931 175.510 -0.174 0.000 1.056 255 N CA 1.076 54.007 53.050 -0.198 0.000 0.907 255 N CB 0.117 38.533 38.487 -0.118 0.000 0.954 255 N HN 0.337 nan 8.380 nan 0.000 0.445 256 I N -0.791 119.648 120.570 -0.218 0.000 3.132 256 I HA -0.061 4.109 4.170 0.001 0.000 0.255 256 I C 1.518 177.609 176.117 -0.044 0.000 1.118 256 I CA 0.131 61.381 61.300 -0.083 0.000 1.463 256 I CB -0.140 37.868 38.000 0.014 0.000 1.356 256 I HN -0.083 nan 8.210 nan 0.000 0.463 257 F N 0.649 120.602 119.950 0.004 0.000 2.661 257 F HA 0.102 4.629 4.527 0.001 0.000 0.298 257 F C 1.910 177.687 175.800 -0.038 0.000 1.137 257 F CA 0.553 58.537 58.000 -0.027 0.000 1.454 257 F CB -1.010 37.966 39.000 -0.040 0.000 1.103 257 F HN 0.014 nan 8.300 nan 0.000 0.577 258 Q N 0.519 120.286 119.800 -0.055 0.000 2.319 258 Q HA 0.138 4.479 4.340 0.001 0.000 0.202 258 Q C 0.816 176.804 176.000 -0.020 0.000 0.896 258 Q CA -0.082 55.721 55.803 -0.001 0.000 0.942 258 Q CB 0.316 29.012 28.738 -0.071 0.000 1.083 258 Q HN 0.413 nan 8.270 nan 0.000 0.510 259 S N 0.082 115.768 115.700 -0.022 0.000 2.603 259 S HA 0.013 4.484 4.470 0.001 0.000 0.268 259 S C 0.583 175.174 174.600 -0.015 0.000 1.317 259 S CA -0.513 57.692 58.200 0.007 0.000 1.012 259 S CB 0.821 64.044 63.200 0.039 0.000 0.926 259 S HN 0.104 nan 8.310 nan 0.000 0.539 260 D N 0.448 120.821 120.400 -0.045 0.000 2.317 260 D HA 0.042 4.682 4.640 0.001 0.000 0.211 260 D C 0.014 175.950 176.300 -0.608 0.000 0.966 260 D CA 0.975 54.798 54.000 -0.295 0.000 0.876 260 D CB -0.037 40.558 40.800 -0.341 0.000 0.927 260 D HN 0.606 nan 8.370 nan 0.000 0.519 261 H N -0.248 118.886 119.070 0.107 0.000 2.380 261 H HA 0.160 4.716 4.556 0.001 0.000 0.231 261 H C -1.720 173.681 175.328 0.123 0.000 1.415 261 H CA -1.260 54.837 56.048 0.081 0.000 1.433 261 H CB 1.646 31.413 29.762 0.009 0.000 1.544 261 H HN 0.025 nan 8.280 nan 0.000 0.503 262 P HA -0.149 nan 4.420 nan 0.000 0.215 262 P C 1.670 179.008 177.300 0.064 0.000 1.153 262 P CA 0.660 63.811 63.100 0.085 0.000 0.853 262 P CB 0.518 32.250 31.700 0.052 0.000 0.788 263 V N 0.772 120.694 119.914 0.014 0.000 2.343 263 V HA -0.228 3.892 4.120 0.001 0.000 0.247 263 V C 2.857 178.903 176.094 -0.080 0.000 1.051 263 V CA 2.246 64.475 62.300 -0.119 0.000 1.036 263 V CB -1.718 29.988 31.823 -0.194 0.000 0.654 263 V HN 0.116 nan 8.190 nan 0.000 0.451 264 A N -0.501 122.343 122.820 0.040 0.000 1.873 264 A HA -0.247 4.073 4.320 0.001 0.000 0.215 264 A C 2.158 179.890 177.584 0.247 0.000 1.186 264 A CA 2.232 54.326 52.037 0.094 0.000 0.616 264 A CB -0.564 18.440 19.000 0.007 0.000 0.823 264 A HN 0.456 nan 8.150 nan 0.000 0.442 265 M N -0.305 119.477 119.600 0.304 0.000 2.149 265 M HA -0.117 4.363 4.480 0.001 0.000 0.261 265 M C 2.008 178.347 176.300 0.064 0.000 1.064 265 M CA 1.797 57.172 55.300 0.125 0.000 1.102 265 M CB -0.667 31.947 32.600 0.023 0.000 1.369 265 M HN 0.440 nan 8.290 nan 0.000 0.408 266 M N -0.893 118.743 119.600 0.060 0.000 2.175 266 M HA -0.203 4.278 4.480 0.001 0.000 0.264 266 M C 2.004 178.347 176.300 0.072 0.000 1.063 266 M CA 1.565 56.902 55.300 0.062 0.000 1.119 266 M CB -0.428 32.215 32.600 0.073 0.000 1.377 266 M HN 0.186 nan 8.290 nan 0.000 0.415 267 K N 0.491 120.923 120.400 0.052 0.000 2.057 267 K HA -0.085 4.236 4.320 0.001 0.000 0.207 267 K C 2.147 178.809 176.600 0.104 0.000 1.049 267 K CA 1.427 57.759 56.287 0.074 0.000 0.931 267 K CB -0.279 32.242 32.500 0.035 0.000 0.714 267 K HN 0.279 nan 8.250 nan 0.000 0.440 268 A N 1.149 124.032 122.820 0.105 0.000 1.858 268 A HA -0.141 4.179 4.320 0.001 0.000 0.216 268 A C 2.399 180.036 177.584 0.088 0.000 1.190 268 A CA 1.563 53.665 52.037 0.108 0.000 0.617 268 A CB -0.835 18.233 19.000 0.113 0.000 0.827 268 A HN 0.066 nan 8.150 nan 0.000 0.443 269 V N 0.230 120.179 119.914 0.059 0.000 2.324 269 V HA -0.352 3.768 4.120 0.001 0.000 0.250 269 V C 2.678 178.794 176.094 0.037 0.000 1.060 269 V CA 2.321 64.641 62.300 0.034 0.000 1.042 269 V CB -0.965 30.869 31.823 0.017 0.000 0.650 269 V HN 0.619 nan 8.190 nan 0.000 0.450 270 Q N -0.526 119.322 119.800 0.081 0.000 2.124 270 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 270 Q C 2.459 178.522 176.000 0.106 0.000 0.977 270 Q CA 1.772 57.644 55.803 0.115 0.000 0.850 270 Q CB -0.365 28.484 28.738 0.186 0.000 0.901 270 Q HN 0.701 nan 8.270 nan 0.000 0.429 271 A N 0.349 123.272 122.820 0.173 0.000 1.902 271 A HA -0.131 4.189 4.320 0.001 0.000 0.217 271 A C 2.339 180.016 177.584 0.156 0.000 1.181 271 A CA 1.304 53.488 52.037 0.246 0.000 0.623 271 A CB -0.674 18.454 19.000 0.215 0.000 0.818 271 A HN 0.204 nan 8.150 nan 0.000 0.443 272 V N -0.506 119.473 119.914 0.109 0.000 2.295 272 V HA -0.227 3.893 4.120 0.001 0.000 0.246 272 V C 2.556 178.639 176.094 -0.018 0.000 1.049 272 V CA 2.095 64.453 62.300 0.097 0.000 1.024 272 V CB -0.714 31.168 31.823 0.098 0.000 0.648 272 V HN 0.371 nan 8.190 nan 0.000 0.447 273 V N -0.883 118.969 119.914 -0.105 0.000 2.346 273 V HA -0.163 3.958 4.120 0.001 0.000 0.244 273 V C 2.285 178.173 176.094 -0.344 0.000 1.037 273 V CA 1.833 63.977 62.300 -0.260 0.000 1.029 273 V CB -0.676 30.935 31.823 -0.354 0.000 0.663 273 V HN 0.600 nan 8.190 nan 0.000 0.454 274 H N -1.443 117.502 119.070 -0.209 0.000 2.516 274 H HA 0.164 4.720 4.556 0.000 0.000 0.284 274 H C 1.302 176.442 175.328 -0.314 0.000 0.999 274 H CA 0.975 56.813 56.048 -0.349 0.000 1.303 274 H CB 0.310 29.710 29.762 -0.602 0.000 1.452 274 H HN 0.486 nan 8.280 nan 0.000 0.530 275 H N 0.386 119.537 119.070 0.136 0.000 2.528 275 H HA 0.147 4.704 4.556 0.001 0.000 0.282 275 H C 0.308 175.686 175.328 0.083 0.000 1.097 275 H CA -0.355 55.754 56.048 0.102 0.000 1.121 275 H CB 0.337 30.159 29.762 0.100 0.000 1.590 275 H HN 0.176 nan 8.280 nan 0.000 0.553 276 N N 1.428 120.214 118.700 0.143 0.000 2.681 276 N HA -0.173 4.567 4.740 0.001 0.000 0.250 276 N C -0.046 175.585 175.510 0.202 0.000 1.133 276 N CA 0.728 53.858 53.050 0.133 0.000 0.732 276 N CB -0.506 38.048 38.487 0.112 0.000 1.107 276 N HN 0.456 nan 8.380 nan 0.000 0.559 277 E N 0.666 120.994 120.200 0.214 0.000 2.436 277 E HA 0.039 4.390 4.350 0.001 0.000 0.262 277 E C 0.923 177.701 176.600 0.296 0.000 1.063 277 E CA 0.323 56.849 56.400 0.211 0.000 0.944 277 E CB 0.467 30.275 29.700 0.180 0.000 0.950 277 E HN 0.389 nan 8.360 nan 0.000 0.444 278 T N -1.362 113.296 114.554 0.174 0.000 2.882 278 T HA 0.401 4.752 4.350 0.001 0.000 0.287 278 T C 1.346 176.017 174.700 -0.048 0.000 1.014 278 T CA -0.237 61.864 62.100 0.002 0.000 1.049 278 T CB 1.370 70.171 68.868 -0.111 0.000 1.001 278 T HN 0.387 nan 8.240 nan 0.000 0.525 279 A N 1.741 124.379 122.820 -0.303 0.000 1.903 279 A HA -0.188 4.133 4.320 0.001 0.000 0.219 279 A C 2.040 179.597 177.584 -0.045 0.000 1.191 279 A CA 2.129 54.080 52.037 -0.144 0.000 0.638 279 A CB -1.088 17.750 19.000 -0.271 0.000 0.823 279 A HN 0.930 nan 8.150 nan 0.000 0.451 280 D N -0.756 119.593 120.400 -0.085 0.000 2.078 280 D HA -0.121 4.520 4.640 0.001 0.000 0.193 280 D C 2.221 178.565 176.300 0.073 0.000 0.990 280 D CA 1.055 55.056 54.000 0.002 0.000 0.827 280 D CB -0.403 40.372 40.800 -0.041 0.000 0.975 280 D HN 0.270 nan 8.370 nan 0.000 0.451 281 R N 0.873 121.397 120.500 0.041 0.000 2.103 281 R HA -0.098 4.242 4.340 0.001 0.000 0.242 281 R C 2.226 178.577 176.300 0.086 0.000 1.142 281 R CA 1.159 57.294 56.100 0.058 0.000 0.960 281 R CB -0.857 29.473 30.300 0.051 0.000 0.858 281 R HN 0.163 nan 8.270 nan 0.000 0.439 282 A N 0.468 123.352 122.820 0.106 0.000 1.883 282 A HA -0.239 4.081 4.320 0.001 0.000 0.217 282 A C 2.109 179.793 177.584 0.167 0.000 1.186 282 A CA 1.493 53.608 52.037 0.130 0.000 0.624 282 A CB -0.912 18.168 19.000 0.133 0.000 0.822 282 A HN 0.411 nan 8.150 nan 0.000 0.444 283 Y N 0.804 121.136 120.300 0.053 0.000 2.207 283 Y HA -0.189 4.362 4.550 0.000 0.000 0.287 283 Y C 2.226 178.205 175.900 0.132 0.000 1.156 283 Y CA 2.156 60.313 58.100 0.096 0.000 1.182 283 Y CB -0.250 38.236 38.460 0.043 0.000 0.979 283 Y HN 0.513 nan 8.280 nan 0.000 0.521 284 E N -0.525 119.713 120.200 0.064 0.000 2.107 284 E HA -0.172 4.178 4.350 0.001 0.000 0.191 284 E C 2.196 178.758 176.600 -0.065 0.000 0.982 284 E CA 0.731 57.110 56.400 -0.035 0.000 0.809 284 E CB -0.251 29.459 29.700 0.016 0.000 0.756 284 E HN 0.346 nan 8.360 nan 0.000 0.459 285 L N 0.637 121.859 121.223 -0.002 0.000 2.042 285 L HA -0.214 4.126 4.340 0.001 0.000 0.210 285 L C 2.281 179.137 176.870 -0.023 0.000 1.076 285 L CA 1.826 56.666 54.840 -0.000 0.000 0.749 285 L CB -0.603 41.486 42.059 0.049 0.000 0.893 285 L HN 0.240 nan 8.230 nan 0.000 0.432 286 Y N 0.731 120.944 120.300 -0.144 0.000 2.097 286 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 286 Y C 2.519 178.253 175.900 -0.278 0.000 1.152 286 Y CA 1.891 59.874 58.100 -0.196 0.000 1.136 286 Y CB -0.587 37.743 38.460 -0.217 0.000 0.975 286 Y HN 0.128 nan 8.280 nan 0.000 0.498 287 L N 0.153 121.053 121.223 -0.539 0.000 2.127 287 L HA -0.220 4.121 4.340 0.001 0.000 0.211 287 L C 2.392 179.013 176.870 -0.415 0.000 1.089 287 L CA 1.597 56.087 54.840 -0.584 0.000 0.757 287 L CB -0.844 40.963 42.059 -0.420 0.000 0.899 287 L HN 0.371 nan 8.230 nan 0.000 0.434 288 S N -1.653 113.879 115.700 -0.281 0.000 2.603 288 S HA 0.026 4.497 4.470 0.001 0.000 0.229 288 S C 0.410 174.882 174.600 -0.212 0.000 0.972 288 S CA 0.252 58.332 58.200 -0.201 0.000 0.935 288 S CB -0.191 62.935 63.200 -0.123 0.000 0.769 288 S HN 0.418 nan 8.310 nan 0.000 0.536 289 E N 0.000 120.016 120.200 -0.306 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.222 56.400 -0.296 0.000 0.976 289 E CB 0.000 29.588 29.700 -0.187 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440