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 3hox_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.003 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 E N -0.044 120.158 120.200 0.003 0.000 2.476 4 E HA 0.262 4.612 4.350 0.000 0.000 0.193 4 E C 1.114 177.718 176.600 0.006 0.000 0.966 4 E CA 0.464 56.866 56.400 0.004 0.000 1.114 4 E CB 0.583 30.285 29.700 0.003 0.000 1.151 4 E HN 0.250 nan 8.360 nan 0.000 0.487 5 G N 1.962 110.767 108.800 0.008 0.000 3.380 5 G HA2 0.142 4.103 3.960 0.000 0.000 0.188 5 G HA3 0.142 4.103 3.960 0.000 0.000 0.188 5 G C -2.207 172.703 174.900 0.017 0.000 1.892 5 G CA -0.365 44.743 45.100 0.012 0.000 0.912 5 G HN 0.033 nan 8.290 nan 0.000 0.609 6 P HA 0.269 nan 4.420 nan 0.000 0.275 6 P C -0.839 176.479 177.300 0.031 0.000 1.276 6 P CA 0.054 63.177 63.100 0.038 0.000 0.782 6 P CB 1.418 33.151 31.700 0.056 0.000 0.851 7 Q N 1.682 121.498 119.800 0.026 0.000 2.318 7 Q HA 0.446 4.786 4.340 0.000 0.000 0.222 7 Q C 0.072 176.094 176.000 0.037 0.000 1.003 7 Q CA -0.381 55.434 55.803 0.021 0.000 0.936 7 Q CB 0.936 29.683 28.738 0.014 0.000 1.204 7 Q HN 0.268 nan 8.270 nan 0.000 0.524 8 V N 0.571 120.502 119.914 0.030 0.000 3.126 8 V HA 0.612 4.732 4.120 0.000 0.000 0.314 8 V C -0.945 175.184 176.094 0.057 0.000 1.138 8 V CA -0.888 61.446 62.300 0.057 0.000 1.034 8 V CB 2.293 34.102 31.823 -0.023 0.000 1.075 8 V HN 0.655 nan 8.190 nan 0.000 0.442 9 K N 1.733 122.193 120.400 0.100 0.000 3.009 9 K HA 0.405 4.725 4.320 0.000 0.000 0.228 9 K C -0.974 175.697 176.600 0.119 0.000 1.307 9 K CA -0.251 56.086 56.287 0.084 0.000 0.882 9 K CB 0.660 33.199 32.500 0.065 0.000 1.275 9 K HN 0.579 nan 8.250 nan 0.000 0.551 10 I N 3.278 123.928 120.570 0.133 0.000 3.192 10 I HA -0.276 3.894 4.170 0.000 0.000 0.314 10 I C 1.425 177.616 176.117 0.124 0.000 1.243 10 I CA 0.744 62.141 61.300 0.163 0.000 1.404 10 I CB -0.186 37.878 38.000 0.107 0.000 1.374 10 I HN 0.389 nan 8.210 nan 0.000 0.522 11 R N 5.919 126.487 120.500 0.112 0.000 0.578 11 R HA 0.152 4.492 4.340 0.000 0.000 0.048 11 R C 0.552 176.908 176.300 0.094 0.000 0.480 11 R CA -0.284 55.874 56.100 0.098 0.000 2.166 11 R CB -0.208 30.116 30.300 0.040 0.000 0.498 11 R HN 0.536 nan 8.270 nan 0.000 0.803 12 E N 0.090 120.338 120.200 0.080 0.000 2.451 12 E HA 0.347 4.697 4.350 0.000 0.000 0.256 12 E C -0.634 176.013 176.600 0.078 0.000 1.294 12 E CA -0.071 56.373 56.400 0.073 0.000 1.005 12 E CB 0.424 30.161 29.700 0.062 0.000 0.990 12 E HN 0.557 nan 8.360 nan 0.000 0.505 13 A N 0.128 122.988 122.820 0.068 0.000 2.586 13 A HA 0.503 4.823 4.320 0.000 0.000 0.296 13 A C -0.860 176.756 177.584 0.054 0.000 1.040 13 A CA -0.172 51.907 52.037 0.069 0.000 0.701 13 A CB 0.966 20.007 19.000 0.068 0.000 1.277 13 A HN 0.602 nan 8.150 nan 0.000 0.413 14 S N 0.663 116.394 115.700 0.052 0.000 3.211 14 S HA 0.544 5.014 4.470 0.000 0.000 0.320 14 S C 0.605 175.228 174.600 0.039 0.000 1.225 14 S CA 0.247 58.472 58.200 0.042 0.000 1.044 14 S CB 0.810 64.034 63.200 0.040 0.000 1.410 14 S HN 1.194 nan 8.310 nan 0.000 0.640 15 K N 0.063 120.483 120.400 0.035 0.000 2.352 15 K HA 0.222 4.542 4.320 0.000 0.000 0.194 15 K C -0.665 175.956 176.600 0.036 0.000 1.038 15 K CA 0.745 57.051 56.287 0.032 0.000 1.023 15 K CB -0.083 32.433 32.500 0.027 0.000 0.840 15 K HN 0.527 nan 8.250 nan 0.000 0.519 16 D N 0.651 121.075 120.400 0.040 0.000 2.819 16 D HA 0.282 4.922 4.640 0.000 0.000 0.326 16 D C -1.326 175.004 176.300 0.050 0.000 1.408 16 D CA -0.295 53.730 54.000 0.042 0.000 0.811 16 D CB 0.474 41.296 40.800 0.037 0.000 1.148 16 D HN 0.035 nan 8.370 nan 0.000 0.457 17 N N -0.571 118.165 118.700 0.059 0.000 4.851 17 N HA 0.066 4.806 4.740 0.000 0.000 0.190 17 N C -1.607 173.959 175.510 0.094 0.000 1.101 17 N CA -0.289 52.806 53.050 0.074 0.000 0.958 17 N CB 1.610 40.134 38.487 0.062 0.000 1.570 17 N HN -0.214 nan 8.380 nan 0.000 0.601 18 V N 1.170 121.167 119.914 0.138 0.000 2.575 18 V HA 0.100 4.220 4.120 0.000 0.000 0.281 18 V C -0.257 176.015 176.094 0.297 0.000 1.087 18 V CA -0.651 61.768 62.300 0.198 0.000 1.193 18 V CB 0.656 32.599 31.823 0.201 0.000 1.426 18 V HN 0.625 nan 8.190 nan 0.000 0.623 19 D N 3.143 123.630 120.400 0.145 0.000 2.586 19 D HA 0.106 4.746 4.640 0.000 0.000 0.234 19 D C -0.386 175.988 176.300 0.123 0.000 1.132 19 D CA 0.926 54.951 54.000 0.041 0.000 0.860 19 D CB 0.294 41.099 40.800 0.009 0.000 1.159 19 D HN 0.413 nan 8.370 nan 0.000 0.490 20 F N 1.341 121.278 119.950 -0.022 0.000 2.741 20 F HA 0.544 5.071 4.527 0.000 0.000 0.313 20 F C -1.418 174.328 175.800 -0.090 0.000 1.153 20 F CA -1.301 56.676 58.000 -0.039 0.000 0.931 20 F CB 0.886 39.875 39.000 -0.017 0.000 1.335 20 F HN 0.079 nan 8.300 nan 0.000 0.460 21 I N 3.001 123.616 120.570 0.075 0.000 2.355 21 I HA 0.334 4.504 4.170 0.000 0.000 0.288 21 I C -1.198 174.975 176.117 0.094 0.000 0.999 21 I CA -0.784 60.424 61.300 -0.153 0.000 1.163 21 I CB 1.719 39.567 38.000 -0.253 0.000 1.316 21 I HN 0.546 nan 8.210 nan 0.000 0.454 22 L N 7.777 129.055 121.223 0.092 0.000 2.283 22 L HA 0.297 4.637 4.340 0.000 0.000 0.287 22 L C 0.218 177.140 176.870 0.087 0.000 1.073 22 L CA 0.415 55.410 54.840 0.258 0.000 0.822 22 L CB 0.560 42.865 42.059 0.411 0.000 1.186 22 L HN 0.660 nan 8.230 nan 0.000 0.436 23 S N 2.689 118.414 115.700 0.042 0.000 2.536 23 S HA 0.500 4.970 4.470 0.000 0.000 0.298 23 S C -0.002 174.599 174.600 0.002 0.000 1.083 23 S CA -0.705 57.465 58.200 -0.051 0.000 0.995 23 S CB 1.396 64.555 63.200 -0.069 0.000 1.058 23 S HN 0.716 nan 8.310 nan 0.000 0.488 24 N N -0.232 118.447 118.700 -0.034 0.000 2.726 24 N HA -0.144 4.596 4.740 0.000 0.000 0.253 24 N C -0.921 174.632 175.510 0.071 0.000 1.059 24 N CA 0.768 53.822 53.050 0.007 0.000 0.701 24 N CB -1.568 36.922 38.487 0.005 0.000 0.899 24 N HN 0.671 nan 8.380 nan 0.000 0.548 25 V N -0.490 119.516 119.914 0.153 0.000 3.167 25 V HA 0.556 4.676 4.120 0.000 0.000 0.310 25 V C -0.095 176.148 176.094 0.249 0.000 1.207 25 V CA -0.904 61.521 62.300 0.209 0.000 1.059 25 V CB 1.934 33.928 31.823 0.285 0.000 1.079 25 V HN 0.170 nan 8.190 nan 0.000 0.446 26 D N 0.275 120.769 120.400 0.157 0.000 2.210 26 D HA 0.431 5.071 4.640 0.000 0.000 0.249 26 D C 0.713 177.048 176.300 0.058 0.000 1.062 26 D CA -0.405 53.666 54.000 0.119 0.000 0.891 26 D CB 1.745 42.576 40.800 0.052 0.000 1.186 26 D HN 0.476 nan 8.370 nan 0.000 0.432 27 L N 3.346 124.609 121.223 0.066 0.000 2.013 27 L HA -0.204 4.136 4.340 0.000 0.000 0.212 27 L C 1.930 178.697 176.870 -0.171 0.000 1.073 27 L CA 2.307 57.046 54.840 -0.168 0.000 0.753 27 L CB -0.644 41.363 42.059 -0.087 0.000 0.890 27 L HN 0.533 nan 8.230 nan 0.000 0.432 28 A N -0.405 122.370 122.820 -0.074 0.000 1.863 28 A HA -0.409 3.911 4.320 0.000 0.000 0.218 28 A C 2.458 179.993 177.584 -0.081 0.000 1.233 28 A CA 3.003 55.000 52.037 -0.066 0.000 0.655 28 A CB -1.077 17.905 19.000 -0.031 0.000 0.839 28 A HN 0.636 nan 8.150 nan 0.000 0.454 29 M N -0.660 118.905 119.600 -0.058 0.000 2.106 29 M HA -0.213 4.267 4.480 0.000 0.000 0.259 29 M C 2.237 178.496 176.300 -0.067 0.000 1.068 29 M CA 2.138 57.411 55.300 -0.045 0.000 1.100 29 M CB -0.301 32.292 32.600 -0.012 0.000 1.351 29 M HN 0.493 nan 8.290 nan 0.000 0.404 30 A N 0.279 123.006 122.820 -0.154 0.000 1.883 30 A HA -0.256 4.064 4.320 0.000 0.000 0.217 30 A C 1.837 179.417 177.584 -0.007 0.000 1.186 30 A CA 2.365 54.303 52.037 -0.165 0.000 0.624 30 A CB -1.206 17.362 19.000 -0.722 0.000 0.822 30 A HN 0.684 nan 8.150 nan 0.000 0.444 31 N N -0.053 118.575 118.700 -0.120 0.000 2.080 31 N HA -0.114 4.626 4.740 0.000 0.000 0.189 31 N C 1.887 177.308 175.510 -0.148 0.000 1.036 31 N CA 1.877 54.773 53.050 -0.257 0.000 0.846 31 N CB -0.319 37.991 38.487 -0.296 0.000 1.015 31 N HN 0.366 nan 8.380 nan 0.000 0.423 32 S N 0.458 116.099 115.700 -0.098 0.000 2.378 32 S HA -0.199 4.271 4.470 0.000 0.000 0.229 32 S C 1.770 176.347 174.600 -0.037 0.000 1.052 32 S CA 1.405 59.569 58.200 -0.062 0.000 1.084 32 S CB -0.716 62.459 63.200 -0.043 0.000 0.950 32 S HN 0.404 nan 8.310 nan 0.000 0.440 33 L N 2.613 123.828 121.223 -0.014 0.000 2.017 33 L HA -0.068 4.272 4.340 0.000 0.000 0.208 33 L C 2.344 179.232 176.870 0.029 0.000 1.073 33 L CA 2.011 56.862 54.840 0.019 0.000 0.745 33 L CB -1.075 41.014 42.059 0.050 0.000 0.894 33 L HN 0.313 nan 8.230 nan 0.000 0.432 34 R N -0.203 120.313 120.500 0.027 0.000 2.136 34 R HA -0.263 4.077 4.340 0.000 0.000 0.242 34 R C 2.303 178.591 176.300 -0.019 0.000 1.131 34 R CA 2.569 58.678 56.100 0.014 0.000 0.937 34 R CB -0.418 29.790 30.300 -0.152 0.000 0.863 34 R HN 0.428 nan 8.270 nan 0.000 0.435 35 R N 0.155 120.619 120.500 -0.060 0.000 2.070 35 R HA -0.071 4.269 4.340 0.000 0.000 0.233 35 R C 2.465 178.757 176.300 -0.014 0.000 1.137 35 R CA 1.659 57.731 56.100 -0.047 0.000 0.945 35 R CB -0.678 29.583 30.300 -0.065 0.000 0.845 35 R HN 0.122 nan 8.270 nan 0.000 0.430 36 V N 1.989 121.899 119.914 -0.008 0.000 2.317 36 V HA -0.345 3.775 4.120 0.000 0.000 0.251 36 V C 2.480 178.587 176.094 0.021 0.000 1.065 36 V CA 2.077 64.380 62.300 0.006 0.000 1.049 36 V CB -0.583 31.244 31.823 0.007 0.000 0.651 36 V HN 0.336 nan 8.190 nan 0.000 0.450 37 M N -0.680 118.937 119.600 0.029 0.000 2.065 37 M HA -0.178 4.302 4.480 0.000 0.000 0.259 37 M C 2.251 178.577 176.300 0.043 0.000 1.069 37 M CA 2.197 57.523 55.300 0.043 0.000 1.110 37 M CB -0.660 31.977 32.600 0.062 0.000 1.328 37 M HN 0.274 nan 8.290 nan 0.000 0.405 38 I N 0.025 120.615 120.570 0.033 0.000 2.151 38 I HA -0.268 3.902 4.170 0.000 0.000 0.243 38 I C 2.248 178.387 176.117 0.037 0.000 1.080 38 I CA 1.705 63.023 61.300 0.029 0.000 1.339 38 I CB -0.532 37.473 38.000 0.009 0.000 1.039 38 I HN 0.331 nan 8.210 nan 0.000 0.409 39 A N -0.836 122.003 122.820 0.032 0.000 2.456 39 A HA 0.198 4.518 4.320 0.000 0.000 0.237 39 A C 1.377 178.991 177.584 0.050 0.000 1.217 39 A CA -0.186 51.877 52.037 0.044 0.000 0.962 39 A CB 0.181 19.198 19.000 0.027 0.000 1.079 39 A HN 0.346 nan 8.150 nan 0.000 0.536 40 E N -0.286 119.937 120.200 0.040 0.000 2.603 40 E HA 0.309 4.659 4.350 0.000 0.000 0.211 40 E C -0.723 175.904 176.600 0.045 0.000 0.995 40 E CA -0.154 56.268 56.400 0.037 0.000 0.990 40 E CB 0.723 30.433 29.700 0.017 0.000 1.036 40 E HN 0.493 nan 8.360 nan 0.000 0.475 41 I N 3.258 123.861 120.570 0.056 0.000 2.352 41 I HA 0.166 4.336 4.170 0.000 0.000 0.290 41 I C -2.289 173.868 176.117 0.066 0.000 1.036 41 I CA -2.291 59.041 61.300 0.054 0.000 1.336 41 I CB 0.883 38.914 38.000 0.052 0.000 1.407 41 I HN -0.271 nan 8.210 nan 0.000 0.497 42 P HA 0.101 nan 4.420 nan 0.000 0.265 42 P C -0.521 176.803 177.300 0.040 0.000 1.193 42 P CA 0.301 63.410 63.100 0.014 0.000 0.765 42 P CB 0.747 32.423 31.700 -0.040 0.000 0.823 43 T N 1.973 116.582 114.554 0.091 0.000 2.565 43 T HA 0.674 5.025 4.350 0.000 0.000 0.266 43 T C -1.061 173.770 174.700 0.219 0.000 0.905 43 T CA -0.541 61.661 62.100 0.170 0.000 1.122 43 T CB 0.630 69.659 68.868 0.268 0.000 1.437 43 T HN 0.268 nan 8.240 nan 0.000 0.506 44 L N 0.249 121.630 121.223 0.264 0.000 2.482 44 L HA 0.827 5.167 4.340 0.000 0.000 0.263 44 L C -1.857 175.128 176.870 0.190 0.000 0.957 44 L CA -0.415 54.577 54.840 0.253 0.000 0.836 44 L CB 1.549 43.667 42.059 0.100 0.000 1.324 44 L HN 0.904 nan 8.230 nan 0.000 0.406 45 A N 4.375 127.308 122.820 0.190 0.000 2.612 45 A HA 0.622 4.943 4.320 0.000 0.000 0.293 45 A C -1.134 176.432 177.584 -0.031 0.000 1.075 45 A CA -0.671 51.327 52.037 -0.065 0.000 0.680 45 A CB 1.071 19.803 19.000 -0.447 0.000 1.279 45 A HN 0.648 nan 8.150 nan 0.000 0.411 46 I N 0.944 121.465 120.570 -0.081 0.000 2.710 46 I HA 0.104 4.275 4.170 0.000 0.000 0.286 46 I C 0.653 176.722 176.117 -0.080 0.000 1.181 46 I CA 0.909 62.184 61.300 -0.042 0.000 1.430 46 I CB 0.683 38.651 38.000 -0.052 0.000 1.367 46 I HN 0.897 nan 8.210 nan 0.000 0.577 47 D N 2.629 123.037 120.400 0.012 0.000 2.516 47 D HA 0.080 4.720 4.640 0.000 0.000 0.241 47 D C -0.202 176.118 176.300 0.033 0.000 1.246 47 D CA 0.117 54.135 54.000 0.029 0.000 0.808 47 D CB 0.732 41.681 40.800 0.247 0.000 1.147 47 D HN 0.367 nan 8.370 nan 0.000 0.527 48 S N -0.045 115.672 115.700 0.028 0.000 2.614 48 S HA 0.617 5.087 4.470 0.000 0.000 0.275 48 S C -1.730 172.877 174.600 0.012 0.000 1.161 48 S CA -0.521 57.689 58.200 0.016 0.000 0.969 48 S CB 1.338 64.547 63.200 0.015 0.000 1.059 48 S HN -0.077 nan 8.310 nan 0.000 0.482 49 V N 4.715 124.631 119.914 0.004 0.000 2.482 49 V HA 0.482 4.602 4.120 0.000 0.000 0.295 49 V C -0.256 175.841 176.094 0.004 0.000 1.026 49 V CA -0.653 61.651 62.300 0.006 0.000 0.856 49 V CB 1.637 33.462 31.823 0.004 0.000 1.001 49 V HN 0.889 nan 8.190 nan 0.000 0.424 50 E N 4.851 125.054 120.200 0.006 0.000 2.070 50 E HA 0.429 4.779 4.350 0.000 0.000 0.261 50 E C -1.080 175.521 176.600 0.001 0.000 0.926 50 E CA -0.442 55.959 56.400 0.003 0.000 0.760 50 E CB 1.482 31.185 29.700 0.006 0.000 1.133 50 E HN 0.495 nan 8.360 nan 0.000 0.420 51 V N 4.911 124.824 119.914 -0.002 0.000 2.508 51 V HA 0.016 4.136 4.120 0.000 0.000 0.281 51 V C 1.205 177.293 176.094 -0.011 0.000 1.041 51 V CA 0.345 62.641 62.300 -0.007 0.000 1.016 51 V CB 1.201 33.020 31.823 -0.007 0.000 0.984 51 V HN 0.842 nan 8.190 nan 0.000 0.478 52 E N 3.060 123.251 120.200 -0.016 0.000 2.330 52 E HA 0.110 4.460 4.350 0.000 0.000 0.200 52 E C 0.353 176.934 176.600 -0.031 0.000 0.922 52 E CA 0.420 56.809 56.400 -0.019 0.000 0.935 52 E CB 0.865 30.555 29.700 -0.018 0.000 0.917 52 E HN 0.680 nan 8.360 nan 0.000 0.491 53 T N -0.169 114.361 114.554 -0.040 0.000 3.012 53 T HA 0.364 4.714 4.350 0.000 0.000 0.330 53 T C -2.020 172.641 174.700 -0.063 0.000 1.321 53 T CA -0.782 61.284 62.100 -0.058 0.000 1.067 53 T CB 1.498 70.318 68.868 -0.081 0.000 1.235 53 T HN 0.217 nan 8.240 nan 0.000 0.479 54 N N 0.590 119.251 118.700 -0.064 0.000 2.493 54 N HA 0.395 5.135 4.740 0.000 0.000 0.279 54 N C -0.126 175.346 175.510 -0.063 0.000 1.082 54 N CA -0.565 52.448 53.050 -0.063 0.000 0.963 54 N CB 1.423 39.884 38.487 -0.044 0.000 1.627 54 N HN 0.445 nan 8.380 nan 0.000 0.499 55 T N -0.693 113.818 114.554 -0.071 0.000 3.058 55 T HA 0.178 4.528 4.350 0.000 0.000 0.278 55 T C 0.441 175.109 174.700 -0.053 0.000 0.974 55 T CA 0.002 62.067 62.100 -0.059 0.000 0.893 55 T CB -0.285 68.544 68.868 -0.066 0.000 1.138 55 T HN 0.550 nan 8.240 nan 0.000 0.529 56 T N 2.347 116.863 114.554 -0.064 0.000 2.589 56 T HA 0.170 4.520 4.350 0.000 0.000 0.342 56 T C 1.956 176.610 174.700 -0.076 0.000 1.044 56 T CA 0.197 62.253 62.100 -0.073 0.000 1.020 56 T CB 0.408 69.215 68.868 -0.101 0.000 1.070 56 T HN 0.159 nan 8.240 nan 0.000 0.524 57 V N -2.180 117.676 119.914 -0.097 0.000 3.354 57 V HA 0.298 4.418 4.120 0.000 0.000 0.258 57 V C 0.806 176.818 176.094 -0.137 0.000 1.159 57 V CA 0.332 62.578 62.300 -0.090 0.000 1.125 57 V CB -0.855 30.920 31.823 -0.080 0.000 0.774 57 V HN 0.552 nan 8.190 nan 0.000 0.464 58 L N 2.264 123.344 121.223 -0.239 0.000 2.331 58 L HA 0.641 4.981 4.340 0.000 0.000 0.278 58 L C 0.676 177.450 176.870 -0.160 0.000 1.106 58 L CA 0.151 54.745 54.840 -0.410 0.000 0.824 58 L CB 0.875 42.505 42.059 -0.716 0.000 1.142 58 L HN 0.316 nan 8.230 nan 0.000 0.443 59 A N 2.554 125.378 122.820 0.006 0.000 2.371 59 A HA 0.203 4.523 4.320 0.000 0.000 0.257 59 A C 0.825 178.467 177.584 0.098 0.000 1.089 59 A CA -0.564 51.514 52.037 0.067 0.000 0.794 59 A CB 0.357 19.419 19.000 0.105 0.000 1.029 59 A HN 0.857 nan 8.150 nan 0.000 0.488 60 D N 1.373 121.804 120.400 0.052 0.000 2.866 60 D HA -0.320 4.320 4.640 0.000 0.000 0.362 60 D C 1.885 178.239 176.300 0.090 0.000 1.109 60 D CA 2.232 56.261 54.000 0.049 0.000 1.179 60 D CB -0.494 40.324 40.800 0.030 0.000 1.317 60 D HN 0.854 nan 8.370 nan 0.000 0.500 61 E N 0.964 121.217 120.200 0.087 0.000 2.147 61 E HA -0.252 4.098 4.350 0.000 0.000 0.199 61 E C 2.392 179.099 176.600 0.179 0.000 1.005 61 E CA 1.022 57.478 56.400 0.094 0.000 0.810 61 E CB -1.152 28.575 29.700 0.046 0.000 0.736 61 E HN 0.591 nan 8.360 nan 0.000 0.460 62 F N 1.529 121.494 119.950 0.025 0.000 2.043 62 F HA -0.266 4.261 4.527 0.000 0.000 0.297 62 F C 2.484 178.319 175.800 0.057 0.000 1.118 62 F CA 1.824 59.851 58.000 0.045 0.000 1.202 62 F CB -0.088 38.925 39.000 0.021 0.000 0.965 62 F HN -0.090 nan 8.300 nan 0.000 0.482 63 I N 0.288 121.061 120.570 0.339 0.000 2.142 63 I HA -0.345 3.825 4.170 0.000 0.000 0.240 63 I C 2.787 178.976 176.117 0.120 0.000 1.078 63 I CA 1.147 62.537 61.300 0.150 0.000 1.343 63 I CB -1.090 36.929 38.000 0.031 0.000 1.046 63 I HN 0.283 nan 8.210 nan 0.000 0.405 64 A N 0.656 123.538 122.820 0.104 0.000 1.870 64 A HA -0.399 3.921 4.320 0.000 0.000 0.219 64 A C 2.219 179.851 177.584 0.079 0.000 1.224 64 A CA 2.681 54.756 52.037 0.063 0.000 0.650 64 A CB -1.375 17.657 19.000 0.053 0.000 0.836 64 A HN 0.617 nan 8.150 nan 0.000 0.454 65 H N 0.664 119.739 119.070 0.007 0.000 2.297 65 H HA -0.243 4.313 4.556 0.000 0.000 0.289 65 H C 2.136 177.455 175.328 -0.014 0.000 1.105 65 H CA 2.680 58.716 56.048 -0.020 0.000 1.219 65 H CB -0.302 29.447 29.762 -0.021 0.000 1.351 65 H HN 0.603 nan 8.280 nan 0.000 0.481 66 R N 0.104 120.529 120.500 -0.124 0.000 2.070 66 R HA -0.077 4.263 4.340 0.000 0.000 0.233 66 R C 2.718 178.929 176.300 -0.149 0.000 1.137 66 R CA 1.627 57.600 56.100 -0.212 0.000 0.945 66 R CB -0.726 29.546 30.300 -0.046 0.000 0.845 66 R HN 0.343 nan 8.270 nan 0.000 0.430 67 L N 1.023 122.200 121.223 -0.076 0.000 2.357 67 L HA -0.156 4.184 4.340 0.000 0.000 0.220 67 L C 2.441 179.246 176.870 -0.107 0.000 1.123 67 L CA 1.323 56.121 54.840 -0.069 0.000 0.782 67 L CB -1.001 41.035 42.059 -0.038 0.000 0.910 67 L HN 0.445 nan 8.230 nan 0.000 0.442 68 G N 0.381 109.092 108.800 -0.149 0.000 2.396 68 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 68 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 68 G C 1.439 176.214 174.900 -0.209 0.000 1.166 68 G CA 0.220 45.191 45.100 -0.215 0.000 0.793 68 G HN 0.237 nan 8.290 nan 0.000 0.533 69 L N 0.929 122.039 121.223 -0.188 0.000 2.313 69 L HA 0.260 4.600 4.340 0.000 0.000 0.214 69 L C 1.248 178.058 176.870 -0.100 0.000 1.119 69 L CA 0.134 54.889 54.840 -0.141 0.000 0.809 69 L CB -0.398 41.566 42.059 -0.157 0.000 0.933 69 L HN 0.094 nan 8.230 nan 0.000 0.449 70 I N 4.031 124.545 120.570 -0.094 0.000 2.849 70 I HA -0.027 4.143 4.170 0.000 0.000 0.288 70 I C -1.594 174.497 176.117 -0.043 0.000 1.156 70 I CA -1.201 60.067 61.300 -0.053 0.000 1.394 70 I CB -0.245 37.729 38.000 -0.042 0.000 1.462 70 I HN 0.030 nan 8.210 nan 0.000 0.587 71 P HA 0.075 nan 4.420 nan 0.000 0.266 71 P C -0.727 176.578 177.300 0.007 0.000 1.195 71 P CA 0.338 63.433 63.100 -0.009 0.000 0.768 71 P CB 1.032 32.737 31.700 0.008 0.000 0.838 72 L N 1.007 122.238 121.223 0.013 0.000 2.279 72 L HA 0.401 4.741 4.340 0.000 0.000 0.262 72 L C 0.593 177.485 176.870 0.037 0.000 1.019 72 L CA -1.350 53.503 54.840 0.023 0.000 0.823 72 L CB 1.355 43.417 42.059 0.005 0.000 1.358 72 L HN 0.286 nan 8.230 nan 0.000 0.432 73 Q N 0.792 120.618 119.800 0.044 0.000 2.313 73 Q HA 0.186 4.526 4.340 0.000 0.000 0.266 73 Q C -0.585 175.435 176.000 0.034 0.000 0.989 73 Q CA 0.353 56.191 55.803 0.059 0.000 0.890 73 Q CB 1.223 30.030 28.738 0.116 0.000 1.200 73 Q HN 0.627 nan 8.270 nan 0.000 0.396 74 S N 3.577 119.302 115.700 0.041 0.000 2.794 74 S HA 0.067 4.537 4.470 0.000 0.000 0.244 74 S C 0.718 175.334 174.600 0.027 0.000 1.045 74 S CA -0.416 57.803 58.200 0.032 0.000 1.114 74 S CB 0.224 63.452 63.200 0.047 0.000 1.085 74 S HN 0.575 nan 8.310 nan 0.000 0.488 75 M N 2.746 122.364 119.600 0.030 0.000 2.062 75 M HA 0.017 4.497 4.480 0.000 0.000 0.259 75 M C 0.495 176.803 176.300 0.013 0.000 1.076 75 M CA 2.003 57.319 55.300 0.026 0.000 1.122 75 M CB -0.260 32.361 32.600 0.035 0.000 1.312 75 M HN 0.103 nan 8.290 nan 0.000 0.412 76 D N 0.367 120.773 120.400 0.010 0.000 2.434 76 D HA 0.037 4.677 4.640 0.000 0.000 0.232 76 D C 1.581 177.870 176.300 -0.018 0.000 1.166 76 D CA 0.018 54.017 54.000 -0.002 0.000 0.830 76 D CB -0.219 40.582 40.800 0.002 0.000 0.960 76 D HN 0.303 nan 8.370 nan 0.000 0.497 77 I N 1.225 121.783 120.570 -0.020 0.000 2.399 77 I HA -0.219 3.951 4.170 0.000 0.000 0.254 77 I C 1.680 177.754 176.117 -0.072 0.000 1.146 77 I CA 1.200 62.472 61.300 -0.046 0.000 1.412 77 I CB -0.418 37.561 38.000 -0.035 0.000 1.076 77 I HN 0.018 nan 8.210 nan 0.000 0.432 78 E N -0.000 120.172 120.200 -0.047 0.000 2.526 78 E HA -0.170 4.180 4.350 0.000 0.000 0.198 78 E C 1.370 177.947 176.600 -0.038 0.000 1.091 78 E CA 0.163 56.536 56.400 -0.045 0.000 0.880 78 E CB 0.070 29.757 29.700 -0.021 0.000 0.873 78 E HN 0.665 nan 8.360 nan 0.000 0.527 79 Q N -0.688 119.088 119.800 -0.040 0.000 2.093 79 Q HA 0.159 4.499 4.340 0.000 0.000 0.217 79 Q C -0.185 175.794 176.000 -0.035 0.000 0.785 79 Q CA -0.370 55.417 55.803 -0.027 0.000 1.038 79 Q CB 0.389 29.118 28.738 -0.014 0.000 1.190 79 Q HN 0.037 nan 8.270 nan 0.000 0.468 80 L N 0.828 122.013 121.223 -0.063 0.000 2.332 80 L HA 0.588 4.928 4.340 0.000 0.000 0.269 80 L C -0.818 175.991 176.870 -0.102 0.000 1.016 80 L CA -0.437 54.360 54.840 -0.070 0.000 0.809 80 L CB 1.804 43.814 42.059 -0.081 0.000 1.280 80 L HN 0.135 nan 8.230 nan 0.000 0.447 81 E N 1.467 121.623 120.200 -0.072 0.000 2.235 81 E HA 0.228 4.578 4.350 0.000 0.000 0.265 81 E C -1.532 175.022 176.600 -0.077 0.000 0.940 81 E CA -0.750 55.613 56.400 -0.062 0.000 0.819 81 E CB 1.341 31.057 29.700 0.026 0.000 1.206 81 E HN 0.497 nan 8.360 nan 0.000 0.409 82 Y N 1.947 122.221 120.300 -0.043 0.000 2.637 82 Y HA -0.119 4.431 4.550 0.000 0.000 0.350 82 Y C 1.913 177.782 175.900 -0.051 0.000 1.069 82 Y CA 0.173 58.232 58.100 -0.069 0.000 1.397 82 Y CB 0.353 38.755 38.460 -0.098 0.000 1.163 82 Y HN 0.632 nan 8.280 nan 0.000 0.527 83 S N 3.337 119.104 115.700 0.111 0.000 2.414 83 S HA -0.422 4.048 4.470 0.000 0.000 0.241 83 S C 1.978 176.607 174.600 0.049 0.000 1.079 83 S CA 2.023 60.274 58.200 0.085 0.000 1.087 83 S CB -0.495 62.763 63.200 0.097 0.000 0.927 83 S HN 0.862 nan 8.310 nan 0.000 0.456 84 R N 1.405 121.928 120.500 0.039 0.000 2.159 84 R HA -0.056 4.284 4.340 0.000 0.000 0.237 84 R C 0.938 177.188 176.300 -0.083 0.000 1.131 84 R CA 1.726 57.807 56.100 -0.032 0.000 0.982 84 R CB -0.662 29.596 30.300 -0.069 0.000 0.868 84 R HN 0.383 nan 8.270 nan 0.000 0.453 85 D N 0.061 120.428 120.400 -0.055 0.000 2.367 85 D HA 0.050 4.690 4.640 0.000 0.000 0.207 85 D C 0.379 176.538 176.300 -0.235 0.000 1.034 85 D CA 0.024 53.938 54.000 -0.143 0.000 0.861 85 D CB 0.021 40.788 40.800 -0.055 0.000 0.943 85 D HN 0.167 nan 8.370 nan 0.000 0.515 86 C N 0.153 119.397 119.300 -0.094 0.000 2.595 86 C HA 0.163 4.623 4.460 0.000 0.000 0.384 86 C C 1.222 176.173 174.990 -0.065 0.000 1.289 86 C CA -0.391 58.628 59.018 0.003 0.000 2.372 86 C CB -0.570 27.227 27.740 0.095 0.000 2.593 86 C HN 0.149 nan 8.230 nan 0.000 0.639 87 F N 2.134 122.100 119.950 0.026 0.000 2.727 87 F HA 0.188 4.715 4.527 0.000 0.000 0.302 87 F C 1.645 177.461 175.800 0.027 0.000 1.097 87 F CA -0.441 57.573 58.000 0.022 0.000 1.330 87 F CB -1.195 37.814 39.000 0.016 0.000 1.084 87 F HN 0.665 nan 8.300 nan 0.000 0.578 88 C N 1.094 120.521 119.300 0.213 0.000 2.632 88 C HA 0.225 4.685 4.460 0.000 0.000 0.415 88 C C 0.856 175.916 174.990 0.118 0.000 1.332 88 C CA -1.279 57.828 59.018 0.148 0.000 1.874 88 C CB -0.254 27.562 27.740 0.126 0.000 2.596 88 C HN 0.591 nan 8.230 nan 0.000 0.590 89 E N 3.403 123.662 120.200 0.098 0.000 2.463 89 E HA 0.030 4.380 4.350 0.000 0.000 0.248 89 E C 0.644 177.286 176.600 0.071 0.000 1.106 89 E CA 1.298 57.739 56.400 0.069 0.000 0.946 89 E CB -0.026 29.707 29.700 0.056 0.000 0.971 89 E HN 0.984 nan 8.360 nan 0.000 0.478 90 D N 3.140 123.571 120.400 0.051 0.000 4.403 90 D HA -0.255 4.385 4.640 0.000 0.000 0.167 90 D C -0.609 175.760 176.300 0.116 0.000 0.866 90 D CA 2.238 56.254 54.000 0.027 0.000 1.992 90 D CB -1.160 39.621 40.800 -0.032 0.000 1.101 90 D HN 0.917 nan 8.370 nan 0.000 0.454 91 H N -0.733 118.356 119.070 0.032 0.000 3.014 91 H HA 0.645 5.201 4.556 0.000 0.000 0.337 91 H C -0.476 174.871 175.328 0.033 0.000 1.320 91 H CA -0.754 55.314 56.048 0.033 0.000 1.128 91 H CB 1.681 31.462 29.762 0.031 0.000 1.862 91 H HN 0.840 nan 8.280 nan 0.000 0.536 92 C N 0.635 119.923 119.300 -0.021 0.000 3.332 92 C HA 0.320 4.780 4.460 0.000 0.000 0.329 92 C C 0.759 175.671 174.990 -0.131 0.000 1.434 92 C CA -0.558 58.388 59.018 -0.120 0.000 1.314 92 C CB 1.326 29.062 27.740 -0.006 0.000 1.664 92 C HN 0.977 nan 8.230 nan 0.000 0.457 93 D N 0.135 120.471 120.400 -0.106 0.000 2.265 93 D HA -0.121 4.519 4.640 0.000 0.000 0.208 93 D C 1.723 177.997 176.300 -0.044 0.000 0.977 93 D CA 1.490 55.443 54.000 -0.078 0.000 0.871 93 D CB -0.065 40.703 40.800 -0.054 0.000 0.925 93 D HN 0.711 nan 8.370 nan 0.000 0.485 94 K N -0.102 120.285 120.400 -0.022 0.000 2.418 94 K HA -0.028 4.292 4.320 0.000 0.000 0.195 94 K C 1.312 177.915 176.600 0.005 0.000 1.035 94 K CA 0.897 57.184 56.287 0.001 0.000 1.003 94 K CB 0.208 32.725 32.500 0.027 0.000 0.793 94 K HN 0.365 nan 8.250 nan 0.000 0.494 95 C N -1.786 117.515 119.300 0.002 0.000 3.757 95 C HA 0.389 4.849 4.460 0.000 0.000 0.358 95 C C 0.403 175.397 174.990 0.007 0.000 1.484 95 C CA -0.206 58.819 59.018 0.012 0.000 1.862 95 C CB -0.325 27.447 27.740 0.054 0.000 2.654 95 C HN 0.218 nan 8.230 nan 0.000 0.699 96 S N -0.248 115.441 115.700 -0.019 0.000 2.588 96 S HA 0.766 5.236 4.470 0.000 0.000 0.269 96 S C -1.358 173.213 174.600 -0.048 0.000 1.157 96 S CA -0.406 57.789 58.200 -0.008 0.000 0.824 96 S CB 1.384 64.620 63.200 0.060 0.000 1.126 96 S HN 0.412 nan 8.310 nan 0.000 0.464 97 V N 1.172 121.073 119.914 -0.021 0.000 2.547 97 V HA 0.673 4.794 4.120 0.000 0.000 0.299 97 V C -0.648 175.436 176.094 -0.016 0.000 1.040 97 V CA -0.697 61.580 62.300 -0.038 0.000 0.913 97 V CB 1.636 33.430 31.823 -0.047 0.000 0.992 97 V HN 0.812 nan 8.190 nan 0.000 0.449 98 V N 5.446 125.344 119.914 -0.026 0.000 2.350 98 V HA 0.435 4.556 4.120 0.000 0.000 0.285 98 V C -0.200 175.896 176.094 0.002 0.000 1.014 98 V CA -0.451 61.850 62.300 0.002 0.000 0.831 98 V CB 1.327 33.148 31.823 -0.003 0.000 1.000 98 V HN 0.533 nan 8.190 nan 0.000 0.433 99 L N 3.739 124.968 121.223 0.011 0.000 2.400 99 L HA 0.779 5.119 4.340 0.000 0.000 0.264 99 L C 0.332 177.213 176.870 0.018 0.000 1.061 99 L CA -0.059 54.787 54.840 0.011 0.000 0.799 99 L CB 2.090 44.154 42.059 0.009 0.000 1.240 99 L HN 0.627 nan 8.230 nan 0.000 0.461 100 T N 1.368 115.933 114.554 0.020 0.000 2.903 100 T HA 0.700 5.050 4.350 0.000 0.000 0.299 100 T C -1.253 173.460 174.700 0.022 0.000 1.093 100 T CA -0.518 61.594 62.100 0.020 0.000 1.002 100 T CB 2.578 71.458 68.868 0.021 0.000 1.127 100 T HN 0.270 nan 8.240 nan 0.000 0.488 101 L N 1.867 123.101 121.223 0.018 0.000 2.493 101 L HA 0.587 4.927 4.340 0.000 0.000 0.265 101 L C -1.697 175.182 176.870 0.015 0.000 0.954 101 L CA -0.196 54.656 54.840 0.020 0.000 0.844 101 L CB 2.209 44.277 42.059 0.015 0.000 1.302 101 L HN 0.741 nan 8.230 nan 0.000 0.405 102 Q N 3.572 123.386 119.800 0.024 0.000 2.280 102 Q HA 0.848 5.188 4.340 0.000 0.000 0.259 102 Q C -1.447 174.579 176.000 0.043 0.000 0.964 102 Q CA -0.558 55.257 55.803 0.020 0.000 0.844 102 Q CB 2.287 31.041 28.738 0.025 0.000 1.334 102 Q HN 0.762 nan 8.270 nan 0.000 0.423 103 A N 2.725 125.568 122.820 0.037 0.000 2.435 103 A HA 0.918 5.238 4.320 0.000 0.000 0.304 103 A C -1.861 175.796 177.584 0.123 0.000 1.064 103 A CA -0.550 51.536 52.037 0.082 0.000 0.727 103 A CB 1.395 20.433 19.000 0.063 0.000 1.284 103 A HN 0.698 nan 8.150 nan 0.000 0.415 104 F N 0.954 120.909 119.950 0.009 0.000 2.581 104 F HA 0.562 5.089 4.527 0.000 0.000 0.311 104 F C 0.606 176.410 175.800 0.006 0.000 1.113 104 F CA -0.805 57.198 58.000 0.005 0.000 0.935 104 F CB 1.900 40.903 39.000 0.005 0.000 1.232 104 F HN 0.827 nan 8.300 nan 0.000 0.445 105 G N 3.541 112.641 108.800 0.500 0.000 2.365 105 G HA2 0.267 4.227 3.960 0.000 0.000 0.293 105 G HA3 0.267 4.227 3.960 0.000 0.000 0.293 105 G C -0.133 174.786 174.900 0.031 0.000 1.128 105 G CA 0.008 45.227 45.100 0.198 0.000 0.971 105 G HN 0.758 nan 8.290 nan 0.000 0.422 106 E N 1.286 121.458 120.200 -0.046 0.000 2.207 106 E HA 0.061 4.412 4.350 0.000 0.000 0.197 106 E C 2.009 178.567 176.600 -0.070 0.000 0.914 106 E CA 0.394 56.709 56.400 -0.141 0.000 0.914 106 E CB 0.111 29.723 29.700 -0.147 0.000 0.893 106 E HN 0.552 nan 8.360 nan 0.000 0.479 107 S N 1.292 116.974 115.700 -0.031 0.000 2.550 107 S HA -0.032 4.439 4.470 0.000 0.000 0.285 107 S C 0.819 175.413 174.600 -0.010 0.000 1.326 107 S CA -0.083 58.107 58.200 -0.016 0.000 1.037 107 S CB 0.589 63.790 63.200 0.002 0.000 0.838 107 S HN 0.042 nan 8.310 nan 0.000 0.519 108 E N 0.644 120.839 120.200 -0.009 0.000 2.502 108 E HA 0.072 4.422 4.350 0.000 0.000 0.194 108 E C 0.041 176.644 176.600 0.004 0.000 1.062 108 E CA 0.220 56.617 56.400 -0.004 0.000 0.867 108 E CB 0.030 29.726 29.700 -0.007 0.000 0.888 108 E HN 0.753 nan 8.360 nan 0.000 0.510 109 S N -0.163 115.541 115.700 0.007 0.000 2.605 109 S HA 0.280 4.750 4.470 0.000 0.000 0.308 109 S C -0.109 174.503 174.600 0.021 0.000 1.113 109 S CA -0.803 57.404 58.200 0.012 0.000 1.049 109 S CB 1.391 64.598 63.200 0.011 0.000 1.001 109 S HN -0.099 nan 8.310 nan 0.000 0.480 110 T N 3.730 118.297 114.554 0.021 0.000 2.076 110 T HA -0.130 4.220 4.350 0.000 0.000 0.264 110 T C 0.249 174.974 174.700 0.041 0.000 1.051 110 T CA 0.982 63.097 62.100 0.026 0.000 2.020 110 T CB -0.800 68.080 68.868 0.020 0.000 1.024 110 T HN 0.786 nan 8.240 nan 0.000 0.392 111 T N 6.251 120.834 114.554 0.048 0.000 2.780 111 T HA 0.253 4.603 4.350 0.000 0.000 0.294 111 T C 0.651 175.401 174.700 0.083 0.000 0.949 111 T CA -0.585 61.557 62.100 0.069 0.000 1.074 111 T CB 0.429 69.344 68.868 0.077 0.000 0.910 111 T HN 0.525 nan 8.240 nan 0.000 0.501 112 N N 1.796 120.584 118.700 0.147 0.000 2.400 112 N HA 0.448 5.188 4.740 0.000 0.000 0.288 112 N C -0.948 174.728 175.510 0.276 0.000 1.024 112 N CA -0.688 52.475 53.050 0.188 0.000 0.894 112 N CB 1.717 40.419 38.487 0.359 0.000 1.173 112 N HN 0.256 nan 8.380 nan 0.000 0.487 113 V N 3.385 123.340 119.914 0.069 0.000 2.383 113 V HA 0.323 4.443 4.120 0.000 0.000 0.275 113 V C -0.752 175.345 176.094 0.004 0.000 1.036 113 V CA -0.323 62.041 62.300 0.106 0.000 0.889 113 V CB -0.262 31.570 31.823 0.015 0.000 0.985 113 V HN 0.544 nan 8.190 nan 0.000 0.459 114 Y N 1.533 121.834 120.300 0.001 0.000 2.621 114 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 114 Y C 1.622 177.524 175.900 0.002 0.000 1.074 114 Y CA -0.751 57.349 58.100 0.001 0.000 1.149 114 Y CB 1.665 40.127 38.460 0.003 0.000 1.302 114 Y HN 0.508 nan 8.280 nan 0.000 0.501 115 S N 0.486 116.290 115.700 0.174 0.000 2.465 115 S HA -0.207 4.263 4.470 0.000 0.000 0.241 115 S C 1.702 176.364 174.600 0.102 0.000 1.000 115 S CA 2.010 60.269 58.200 0.098 0.000 0.964 115 S CB -0.341 62.906 63.200 0.078 0.000 0.763 115 S HN 0.749 nan 8.310 nan 0.000 0.512 116 K N 0.449 120.928 120.400 0.132 0.000 2.076 116 K HA -0.009 4.311 4.320 0.000 0.000 0.204 116 K C 1.079 177.721 176.600 0.070 0.000 1.051 116 K CA 1.527 57.862 56.287 0.080 0.000 0.949 116 K CB -0.740 31.784 32.500 0.039 0.000 0.726 116 K HN 0.234 nan 8.250 nan 0.000 0.443 117 D N 1.645 122.097 120.400 0.086 0.000 2.417 117 D HA -0.050 4.590 4.640 0.000 0.000 0.225 117 D C 0.080 176.413 176.300 0.056 0.000 0.983 117 D CA 0.622 54.663 54.000 0.068 0.000 0.949 117 D CB -0.248 40.602 40.800 0.083 0.000 0.879 117 D HN 0.189 nan 8.370 nan 0.000 0.520 118 L N 0.807 122.063 121.223 0.056 0.000 2.416 118 L HA 0.188 4.528 4.340 0.000 0.000 0.272 118 L C -0.147 176.751 176.870 0.047 0.000 1.161 118 L CA -0.413 54.454 54.840 0.045 0.000 0.845 118 L CB 0.949 43.032 42.059 0.040 0.000 1.119 118 L HN -0.142 nan 8.230 nan 0.000 0.464 119 V N 4.946 124.883 119.914 0.038 0.000 2.376 119 V HA 0.346 4.467 4.120 0.000 0.000 0.287 119 V C 0.327 176.439 176.094 0.029 0.000 1.015 119 V CA -0.547 61.776 62.300 0.039 0.000 0.834 119 V CB 1.423 33.266 31.823 0.033 0.000 1.001 119 V HN 0.511 nan 8.190 nan 0.000 0.428 120 I N 4.047 124.636 120.570 0.032 0.000 2.692 120 I HA 0.085 4.255 4.170 0.000 0.000 0.284 120 I C 0.998 177.121 176.117 0.010 0.000 1.159 120 I CA 0.412 61.716 61.300 0.006 0.000 1.423 120 I CB 1.426 39.416 38.000 -0.017 0.000 1.380 120 I HN 0.428 nan 8.210 nan 0.000 0.580 121 V N 3.239 123.153 119.914 -0.000 0.000 3.219 121 V HA -0.016 4.104 4.120 0.000 0.000 0.240 121 V C 0.900 176.987 176.094 -0.010 0.000 1.222 121 V CA 0.341 62.641 62.300 0.001 0.000 1.181 121 V CB 0.429 32.255 31.823 0.005 0.000 0.941 121 V HN 0.862 nan 8.190 nan 0.000 0.471 122 S N 1.680 117.365 115.700 -0.025 0.000 2.593 122 S HA 0.184 4.654 4.470 0.000 0.000 0.269 122 S C -0.062 174.520 174.600 -0.031 0.000 1.334 122 S CA -0.223 57.953 58.200 -0.040 0.000 1.015 122 S CB 0.497 63.656 63.200 -0.069 0.000 0.912 122 S HN 0.476 nan 8.310 nan 0.000 0.541 123 N N 0.442 119.125 118.700 -0.030 0.000 2.470 123 N HA 0.162 4.902 4.740 0.000 0.000 0.268 123 N C -0.060 175.436 175.510 -0.024 0.000 1.136 123 N CA -0.481 52.558 53.050 -0.019 0.000 0.961 123 N CB 0.106 38.585 38.487 -0.015 0.000 1.067 123 N HN 0.587 nan 8.380 nan 0.000 0.468 124 L N 3.937 125.151 121.223 -0.016 0.000 2.660 124 L HA 0.236 4.576 4.340 0.000 0.000 0.238 124 L C 0.885 177.749 176.870 -0.009 0.000 1.161 124 L CA 0.132 54.959 54.840 -0.021 0.000 0.937 124 L CB -0.900 41.149 42.059 -0.017 0.000 1.122 124 L HN 0.745 nan 8.230 nan 0.000 0.435 125 M N 0.841 120.437 119.600 -0.007 0.000 2.110 125 M HA -0.251 4.229 4.480 0.000 0.000 0.195 125 M C 0.980 177.282 176.300 0.003 0.000 0.256 125 M CA 1.064 56.362 55.300 -0.003 0.000 0.366 125 M CB -2.257 30.339 32.600 -0.007 0.000 1.027 125 M HN 0.546 nan 8.290 nan 0.000 0.948 126 G N 2.050 110.857 108.800 0.011 0.000 2.349 126 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 126 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 126 G C -0.163 174.750 174.900 0.020 0.000 0.736 126 G CA 0.450 45.562 45.100 0.020 0.000 1.073 126 G HN 0.979 nan 8.290 nan 0.000 0.308 127 R N 0.226 120.745 120.500 0.032 0.000 2.979 127 R HA 0.244 4.584 4.340 0.000 0.000 0.245 127 R C -0.930 175.399 176.300 0.049 0.000 1.104 127 R CA -1.225 54.893 56.100 0.029 0.000 1.056 127 R CB 0.312 30.617 30.300 0.008 0.000 1.265 127 R HN 0.155 nan 8.270 nan 0.000 0.470 128 N N 2.876 121.618 118.700 0.070 0.000 2.412 128 N HA 0.260 5.000 4.740 0.000 0.000 0.279 128 N C -0.914 174.631 175.510 0.059 0.000 1.287 128 N CA 0.509 53.633 53.050 0.123 0.000 0.948 128 N CB 0.059 38.608 38.487 0.104 0.000 1.255 128 N HN 0.575 nan 8.380 nan 0.000 0.485 129 I N 0.745 121.303 120.570 -0.020 0.000 2.743 129 I HA 0.180 4.350 4.170 0.000 0.000 0.284 129 I C 0.440 176.395 176.117 -0.271 0.000 1.596 129 I CA -0.438 60.806 61.300 -0.094 0.000 1.066 129 I CB 1.586 39.550 38.000 -0.060 0.000 1.473 129 I HN 0.529 nan 8.210 nan 0.000 0.428 130 G N 3.795 112.467 108.800 -0.213 0.000 2.144 130 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 130 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 130 G C -0.183 174.544 174.900 -0.289 0.000 0.988 130 G CA -0.491 44.464 45.100 -0.241 0.000 0.659 130 G HN 0.632 nan 8.290 nan 0.000 0.522 131 H N 0.593 119.672 119.070 0.015 0.000 2.640 131 H HA 0.346 4.902 4.556 0.000 0.000 0.297 131 H C -2.428 172.909 175.328 0.015 0.000 1.073 131 H CA -2.216 53.840 56.048 0.014 0.000 1.305 131 H CB 1.323 31.092 29.762 0.012 0.000 1.404 131 H HN 0.017 nan 8.280 nan 0.000 0.459 132 P HA -0.081 nan 4.420 nan 0.000 0.243 132 P C 0.493 177.840 177.300 0.077 0.000 1.134 132 P CA 0.343 63.488 63.100 0.075 0.000 1.109 132 P CB -0.420 31.322 31.700 0.070 0.000 1.140 133 I N 4.322 124.933 120.570 0.068 0.000 2.919 133 I HA -0.108 4.063 4.170 0.000 0.000 0.299 133 I C 0.817 176.963 176.117 0.048 0.000 1.221 133 I CA 0.974 62.309 61.300 0.058 0.000 1.424 133 I CB -0.017 38.012 38.000 0.049 0.000 1.358 133 I HN 0.216 nan 8.210 nan 0.000 0.551 134 I N 7.347 127.943 120.570 0.042 0.000 2.436 134 I HA 0.211 4.381 4.170 0.000 0.000 0.289 134 I C 0.330 176.465 176.117 0.030 0.000 1.010 134 I CA -0.350 60.973 61.300 0.038 0.000 1.098 134 I CB 1.780 39.801 38.000 0.035 0.000 1.266 134 I HN 0.620 nan 8.210 nan 0.000 0.434 135 Q N 1.790 121.609 119.800 0.032 0.000 2.164 135 Q HA 0.088 4.428 4.340 0.000 0.000 0.226 135 Q C -0.251 175.766 176.000 0.028 0.000 0.813 135 Q CA -0.366 55.454 55.803 0.027 0.000 0.978 135 Q CB 0.922 29.677 28.738 0.028 0.000 1.149 135 Q HN 0.615 nan 8.270 nan 0.000 0.489 136 D N 1.600 122.021 120.400 0.034 0.000 2.472 136 D HA -0.085 4.555 4.640 0.000 0.000 0.237 136 D C 0.868 177.182 176.300 0.024 0.000 1.141 136 D CA 0.703 54.726 54.000 0.038 0.000 0.875 136 D CB 1.008 41.842 40.800 0.056 0.000 1.192 136 D HN -0.096 nan 8.370 nan 0.000 0.450 137 K N 2.003 122.416 120.400 0.023 0.000 2.057 137 K HA -0.166 4.154 4.320 0.000 0.000 0.206 137 K C 0.931 177.533 176.600 0.003 0.000 1.050 137 K CA 1.114 57.409 56.287 0.013 0.000 0.935 137 K CB 0.163 32.671 32.500 0.015 0.000 0.715 137 K HN 0.395 nan 8.250 nan 0.000 0.439 138 E N -0.834 119.366 120.200 0.001 0.000 2.489 138 E HA 0.085 4.435 4.350 0.000 0.000 0.193 138 E C 0.385 176.963 176.600 -0.038 0.000 1.057 138 E CA 0.514 56.901 56.400 -0.021 0.000 0.866 138 E CB 0.506 30.187 29.700 -0.030 0.000 0.916 138 E HN 0.479 nan 8.360 nan 0.000 0.500 139 G N 1.380 110.168 108.800 -0.020 0.000 2.324 139 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 139 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 139 G C 0.330 175.201 174.900 -0.047 0.000 1.079 139 G CA 0.464 45.550 45.100 -0.024 0.000 1.026 139 G HN 0.268 nan 8.290 nan 0.000 0.506 140 N N -0.096 118.588 118.700 -0.026 0.000 2.380 140 N HA 0.228 4.968 4.740 0.000 0.000 0.227 140 N C 1.343 176.969 175.510 0.193 0.000 1.139 140 N CA 0.837 53.857 53.050 -0.049 0.000 0.843 140 N CB 0.265 38.522 38.487 -0.383 0.000 1.327 140 N HN 1.615 nan 8.380 nan 0.000 0.470 141 G N 2.171 111.078 108.800 0.179 0.000 3.583 141 G HA2 -0.221 3.739 3.960 0.000 0.000 0.587 141 G HA3 -0.221 3.739 3.960 0.000 0.000 0.587 141 G C 0.156 175.154 174.900 0.163 0.000 1.488 141 G CA 0.174 45.365 45.100 0.153 0.000 1.278 141 G HN 0.332 nan 8.290 nan 0.000 0.587 142 V N 1.925 121.884 119.914 0.075 0.000 5.008 142 V HA -0.225 3.895 4.120 0.000 0.000 0.396 142 V C 1.059 177.096 176.094 -0.095 0.000 0.688 142 V CA 1.157 63.456 62.300 -0.002 0.000 1.527 142 V CB -0.746 31.074 31.823 -0.004 0.000 1.817 142 V HN 1.894 nan 8.190 nan 0.000 0.473 143 L N 6.704 127.788 121.223 -0.231 0.000 2.617 143 L HA 0.204 4.545 4.340 0.000 0.000 0.282 143 L C 1.218 177.905 176.870 -0.305 0.000 1.174 143 L CA 0.741 55.269 54.840 -0.521 0.000 1.016 143 L CB -0.147 41.619 42.059 -0.488 0.000 1.337 143 L HN 0.551 nan 8.230 nan 0.000 0.460 144 I N 3.287 123.712 120.570 -0.241 0.000 2.118 144 I HA -0.242 3.928 4.170 0.000 0.000 0.241 144 I C 1.070 177.098 176.117 -0.147 0.000 1.070 144 I CA 1.734 62.952 61.300 -0.137 0.000 1.327 144 I CB -0.150 37.802 38.000 -0.081 0.000 1.034 144 I HN 0.859 nan 8.210 nan 0.000 0.405 145 C N -1.094 118.101 119.300 -0.175 0.000 3.224 145 C HA 0.355 4.815 4.460 0.000 0.000 0.348 145 C C -1.228 173.684 174.990 -0.130 0.000 1.242 145 C CA -1.375 57.548 59.018 -0.159 0.000 1.180 145 C CB 0.914 28.557 27.740 -0.162 0.000 1.458 145 C HN 0.206 nan 8.230 nan 0.000 0.485 146 K N 1.703 122.037 120.400 -0.111 0.000 2.211 146 K HA 0.959 5.279 4.320 0.000 0.000 0.237 146 K C -0.760 175.812 176.600 -0.047 0.000 1.002 146 K CA -0.589 55.660 56.287 -0.063 0.000 0.885 146 K CB 1.549 34.016 32.500 -0.055 0.000 1.136 146 K HN 0.879 nan 8.250 nan 0.000 0.448 147 L N -2.580 118.636 121.223 -0.012 0.000 2.582 147 L HA 0.563 4.903 4.340 0.000 0.000 0.257 147 L C -0.228 176.655 176.870 0.022 0.000 0.974 147 L CA -1.333 53.506 54.840 -0.001 0.000 0.851 147 L CB 1.717 43.782 42.059 0.010 0.000 1.424 147 L HN 0.514 nan 8.230 nan 0.000 0.412 148 R N 0.764 121.278 120.500 0.024 0.000 2.240 148 R HA 0.291 4.631 4.340 0.000 0.000 0.123 148 R C 0.991 177.325 176.300 0.057 0.000 0.659 148 R CA 0.136 56.255 56.100 0.032 0.000 1.732 148 R CB 0.256 30.569 30.300 0.023 0.000 0.775 148 R HN 0.797 nan 8.270 nan 0.000 0.653 149 K N -0.459 119.973 120.400 0.054 0.000 1.981 149 K HA -0.108 4.212 4.320 0.000 0.000 0.227 149 K C 1.388 178.068 176.600 0.133 0.000 1.030 149 K CA 1.617 57.941 56.287 0.063 0.000 1.042 149 K CB -0.701 31.828 32.500 0.049 0.000 0.749 149 K HN 0.623 nan 8.250 nan 0.000 0.445 150 G N 1.874 110.778 108.800 0.173 0.000 3.882 150 G HA2 0.047 4.007 3.960 0.000 0.000 0.283 150 G HA3 0.047 4.007 3.960 0.000 0.000 0.283 150 G C -0.580 174.450 174.900 0.218 0.000 1.283 150 G CA -0.272 45.046 45.100 0.364 0.000 1.402 150 G HN 0.212 nan 8.290 nan 0.000 0.618 151 Q N 0.637 120.525 119.800 0.147 0.000 2.296 151 Q HA 0.295 4.635 4.340 0.000 0.000 0.257 151 Q C -0.326 175.629 176.000 -0.076 0.000 0.942 151 Q CA -0.129 55.682 55.803 0.012 0.000 0.939 151 Q CB 2.149 30.896 28.738 0.014 0.000 1.198 151 Q HN 0.554 nan 8.270 nan 0.000 0.429 152 E N 2.364 122.421 120.200 -0.239 0.000 2.284 152 E HA 0.626 4.976 4.350 0.000 0.000 0.255 152 E C -1.482 175.014 176.600 -0.173 0.000 1.052 152 E CA -0.933 55.257 56.400 -0.351 0.000 0.904 152 E CB 1.079 30.443 29.700 -0.559 0.000 1.217 152 E HN 0.343 nan 8.360 nan 0.000 0.438 153 L N 1.788 122.924 121.223 -0.145 0.000 3.138 153 L HA 0.301 4.641 4.340 0.000 0.000 0.248 153 L C -1.917 174.916 176.870 -0.062 0.000 0.954 153 L CA 0.008 54.797 54.840 -0.084 0.000 1.147 153 L CB 0.987 43.011 42.059 -0.057 0.000 1.648 153 L HN 0.405 nan 8.230 nan 0.000 0.567 154 K N 5.468 125.833 120.400 -0.057 0.000 2.425 154 K HA 0.768 5.088 4.320 0.000 0.000 0.259 154 K C -1.272 175.315 176.600 -0.021 0.000 0.978 154 K CA -0.531 55.735 56.287 -0.035 0.000 0.883 154 K CB 0.875 33.352 32.500 -0.040 0.000 1.110 154 K HN 0.664 nan 8.250 nan 0.000 0.436 155 L N 1.262 122.479 121.223 -0.010 0.000 2.293 155 L HA 0.686 5.026 4.340 0.000 0.000 0.264 155 L C -0.338 176.535 176.870 0.006 0.000 1.029 155 L CA -1.132 53.706 54.840 -0.003 0.000 0.897 155 L CB 2.153 44.211 42.059 -0.002 0.000 1.497 155 L HN 0.526 nan 8.230 nan 0.000 0.495 156 T N -0.707 113.854 114.554 0.011 0.000 3.193 156 T HA 0.410 4.760 4.350 0.000 0.000 0.332 156 T C -1.105 173.610 174.700 0.025 0.000 1.208 156 T CA -0.463 61.650 62.100 0.021 0.000 1.080 156 T CB 1.387 70.271 68.868 0.027 0.000 1.180 156 T HN 0.524 nan 8.240 nan 0.000 0.469 157 C N 1.872 121.190 119.300 0.030 0.000 2.595 157 C HA 0.908 5.368 4.460 0.000 0.000 0.338 157 C C -0.162 174.863 174.990 0.057 0.000 1.219 157 C CA -0.608 58.429 59.018 0.032 0.000 1.811 157 C CB 1.520 29.270 27.740 0.016 0.000 2.313 157 C HN 0.777 nan 8.230 nan 0.000 0.499 158 V N 1.994 121.950 119.914 0.070 0.000 2.538 158 V HA 0.474 4.594 4.120 0.000 0.000 0.265 158 V C 0.330 176.490 176.094 0.111 0.000 0.977 158 V CA -0.233 62.138 62.300 0.118 0.000 0.852 158 V CB 0.598 32.533 31.823 0.187 0.000 1.058 158 V HN 1.080 nan 8.190 nan 0.000 0.462 159 A N 4.554 127.423 122.820 0.082 0.000 2.425 159 A HA 0.723 5.043 4.320 0.000 0.000 0.249 159 A C 0.208 177.874 177.584 0.137 0.000 1.084 159 A CA 0.153 52.250 52.037 0.100 0.000 0.781 159 A CB 0.540 19.576 19.000 0.059 0.000 1.019 159 A HN 0.758 nan 8.150 nan 0.000 0.490 160 K N 1.117 121.650 120.400 0.222 0.000 2.372 160 K HA 0.394 4.714 4.320 0.000 0.000 0.251 160 K C 0.066 176.779 176.600 0.188 0.000 1.055 160 K CA -0.969 55.426 56.287 0.180 0.000 0.879 160 K CB 1.775 34.388 32.500 0.189 0.000 1.384 160 K HN 0.680 nan 8.250 nan 0.000 0.465 161 K N 0.067 120.445 120.400 -0.036 0.000 3.040 161 K HA 0.238 4.558 4.320 0.000 0.000 0.353 161 K C -0.108 176.207 176.600 -0.474 0.000 1.045 161 K CA 1.284 57.414 56.287 -0.261 0.000 1.127 161 K CB -0.246 31.815 32.500 -0.732 0.000 1.003 161 K HN 0.784 nan 8.250 nan 0.000 0.438 162 G N -0.055 108.388 108.800 -0.596 0.000 2.770 162 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 162 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 162 G C -0.608 173.787 174.900 -0.842 0.000 1.180 162 G CA -0.324 44.062 45.100 -1.190 0.000 0.767 162 G HN 0.717 nan 8.290 nan 0.000 0.646 163 I N -0.340 120.011 120.570 -0.365 0.000 3.573 163 I HA 0.883 5.054 4.170 0.000 0.000 0.285 163 I C 1.428 177.691 176.117 0.243 0.000 1.203 163 I CA -0.599 60.718 61.300 0.029 0.000 1.033 163 I CB 1.366 39.384 38.000 0.030 0.000 1.348 163 I HN 1.106 nan 8.210 nan 0.000 0.525 164 A N 0.689 123.637 122.820 0.213 0.000 1.897 164 A HA -0.030 4.290 4.320 0.000 0.000 0.215 164 A C 2.163 179.844 177.584 0.162 0.000 1.181 164 A CA 1.298 53.464 52.037 0.215 0.000 0.620 164 A CB -0.741 18.335 19.000 0.127 0.000 0.821 164 A HN 0.814 nan 8.150 nan 0.000 0.443 165 K N -0.310 120.148 120.400 0.096 0.000 2.074 165 K HA -0.199 4.121 4.320 0.000 0.000 0.209 165 K C 2.010 178.671 176.600 0.102 0.000 1.048 165 K CA 1.498 57.822 56.287 0.063 0.000 0.926 165 K CB -0.154 32.359 32.500 0.022 0.000 0.713 165 K HN 0.397 nan 8.250 nan 0.000 0.444 166 E N -0.067 120.210 120.200 0.128 0.000 2.118 166 E HA -0.136 4.214 4.350 0.000 0.000 0.195 166 E C 0.344 177.195 176.600 0.419 0.000 0.992 166 E CA 1.166 57.676 56.400 0.184 0.000 0.804 166 E CB 0.177 29.886 29.700 0.016 0.000 0.741 166 E HN 0.346 nan 8.360 nan 0.000 0.458 167 H N -3.680 115.618 119.070 0.380 0.000 2.938 167 H HA 0.168 4.724 4.556 0.000 0.000 0.273 167 H C 0.030 175.506 175.328 0.246 0.000 1.380 167 H CA 0.362 56.586 56.048 0.293 0.000 1.314 167 H CB 0.711 30.645 29.762 0.286 0.000 1.880 167 H HN -0.094 nan 8.280 nan 0.000 0.489 168 A N 3.383 125.941 122.820 -0.437 0.000 1.858 168 A HA -0.194 4.126 4.320 0.000 0.000 0.216 168 A C 2.179 179.796 177.584 0.055 0.000 1.190 168 A CA 2.097 54.032 52.037 -0.171 0.000 0.617 168 A CB -0.793 18.028 19.000 -0.298 0.000 0.827 168 A HN 0.750 nan 8.150 nan 0.000 0.443 169 K N -1.655 118.852 120.400 0.178 0.000 2.259 169 K HA -0.237 4.083 4.320 0.000 0.000 0.206 169 K C 1.420 177.942 176.600 -0.130 0.000 1.044 169 K CA 1.789 58.051 56.287 -0.042 0.000 0.931 169 K CB -0.482 31.868 32.500 -0.250 0.000 0.726 169 K HN 0.682 nan 8.250 nan 0.000 0.467 170 W N 2.343 123.734 121.300 0.151 0.000 3.180 170 W HA 0.212 4.872 4.660 0.000 0.000 0.254 170 W C 0.824 177.381 176.519 0.063 0.000 1.318 170 W CA 0.234 57.634 57.345 0.091 0.000 1.608 170 W CB -0.584 28.935 29.460 0.098 0.000 1.124 170 W HN 0.175 nan 8.180 nan 0.000 0.694 171 G N 1.808 110.734 108.800 0.211 0.000 2.527 171 G HA2 0.213 4.173 3.960 0.000 0.000 0.248 171 G HA3 0.213 4.173 3.960 0.000 0.000 0.248 171 G C -1.589 173.374 174.900 0.105 0.000 1.231 171 G CA -0.469 44.713 45.100 0.138 0.000 0.838 171 G HN -0.068 nan 8.290 nan 0.000 0.570 172 P HA 0.196 nan 4.420 nan 0.000 0.295 172 P C 1.350 178.685 177.300 0.059 0.000 1.199 172 P CA 0.645 63.789 63.100 0.073 0.000 0.951 172 P CB 1.169 32.915 31.700 0.077 0.000 1.399 173 A N 2.027 124.881 122.820 0.058 0.000 1.823 173 A HA 0.423 4.743 4.320 0.000 0.000 0.214 173 A C 1.152 178.765 177.584 0.048 0.000 1.225 173 A CA 1.721 53.791 52.037 0.055 0.000 0.604 173 A CB -1.598 17.435 19.000 0.056 0.000 0.878 173 A HN 0.331 nan 8.150 nan 0.000 0.450 174 A N -2.223 120.621 122.820 0.040 0.000 1.888 174 A HA 0.465 4.785 4.320 0.000 0.000 0.243 174 A C 0.810 178.415 177.584 0.036 0.000 1.351 174 A CA 0.751 52.807 52.037 0.032 0.000 0.702 174 A CB -2.017 17.000 19.000 0.028 0.000 1.185 174 A HN 2.753 nan 8.150 nan 0.000 0.265 175 A N 0.415 123.255 122.820 0.034 0.000 2.437 175 A HA 0.324 4.644 4.320 0.000 0.000 0.686 175 A C -0.178 177.439 177.584 0.055 0.000 0.140 175 A CA 0.375 52.435 52.037 0.039 0.000 0.026 175 A CB -1.019 18.004 19.000 0.038 0.000 3.974 175 A HN 2.357 nan 8.150 nan 0.000 0.548 176 I N 1.194 121.804 120.570 0.065 0.000 2.693 176 I HA 0.093 4.263 4.170 0.000 0.000 0.271 176 I C -0.021 176.165 176.117 0.116 0.000 1.408 176 I CA -0.427 60.929 61.300 0.093 0.000 1.179 176 I CB 1.395 39.457 38.000 0.103 0.000 1.497 176 I HN 0.830 nan 8.210 nan 0.000 0.434 177 E N 5.468 125.726 120.200 0.095 0.000 2.413 177 E HA 0.278 4.628 4.350 0.000 0.000 0.263 177 E C -1.156 175.551 176.600 0.177 0.000 1.015 177 E CA 0.332 56.792 56.400 0.101 0.000 0.916 177 E CB 1.575 31.297 29.700 0.037 0.000 0.947 177 E HN 0.325 nan 8.360 nan 0.000 0.440 178 F N 1.542 121.506 119.950 0.023 0.000 2.605 178 F HA 0.264 4.791 4.527 0.000 0.000 0.320 178 F C -0.732 175.139 175.800 0.118 0.000 1.159 178 F CA -0.353 57.684 58.000 0.061 0.000 0.999 178 F CB 1.662 40.691 39.000 0.049 0.000 1.258 178 F HN 0.496 nan 8.300 nan 0.000 0.464 179 E N 4.792 124.962 120.200 -0.050 0.000 2.401 179 E HA 0.480 4.830 4.350 0.000 0.000 0.280 179 E C -2.133 174.614 176.600 0.244 0.000 1.039 179 E CA -0.698 55.766 56.400 0.108 0.000 0.814 179 E CB 2.777 32.484 29.700 0.012 0.000 1.275 179 E HN 0.601 nan 8.360 nan 0.000 0.448 180 Y N 0.292 120.662 120.300 0.117 0.000 2.573 180 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 180 Y C -0.715 175.230 175.900 0.075 0.000 1.170 180 Y CA -0.543 57.650 58.100 0.155 0.000 1.078 180 Y CB 1.038 39.634 38.460 0.228 0.000 1.341 180 Y HN 0.631 nan 8.280 nan 0.000 0.459 181 D N 2.331 122.785 120.400 0.090 0.000 2.746 181 D HA -0.142 4.498 4.640 0.000 0.000 0.236 181 D C -1.440 174.788 176.300 -0.121 0.000 1.129 181 D CA 1.065 55.066 54.000 0.002 0.000 0.691 181 D CB -0.142 40.658 40.800 0.000 0.000 1.077 181 D HN 0.562 nan 8.370 nan 0.000 0.432 182 P HA -0.208 nan 4.420 nan 0.000 0.219 182 P C 0.295 177.351 177.300 -0.407 0.000 1.151 182 P CA 1.523 64.374 63.100 -0.414 0.000 0.850 182 P CB -0.188 31.128 31.700 -0.640 0.000 0.784 183 W N 1.235 122.503 121.300 -0.053 0.000 2.295 183 W HA 0.291 4.951 4.660 0.000 0.000 0.333 183 W C 0.634 177.157 176.519 0.006 0.000 0.990 183 W CA -1.034 56.294 57.345 -0.028 0.000 1.453 183 W CB -0.307 29.138 29.460 -0.024 0.000 1.263 183 W HN -0.167 nan 8.180 nan 0.000 0.380 184 N N 3.762 122.588 118.700 0.210 0.000 2.278 184 N HA -0.150 4.590 4.740 0.000 0.000 0.287 184 N C 0.726 176.360 175.510 0.207 0.000 1.374 184 N CA 0.870 54.040 53.050 0.200 0.000 1.007 184 N CB 0.457 39.151 38.487 0.346 0.000 1.428 184 N HN 0.524 nan 8.380 nan 0.000 0.489 185 K N 2.156 122.649 120.400 0.155 0.000 2.308 185 K HA 0.079 4.399 4.320 0.000 0.000 0.197 185 K C 0.946 177.643 176.600 0.162 0.000 1.049 185 K CA 0.429 56.805 56.287 0.148 0.000 0.991 185 K CB 0.447 32.999 32.500 0.087 0.000 0.836 185 K HN 0.269 nan 8.250 nan 0.000 0.500 186 L N 0.910 122.186 121.223 0.089 0.000 2.607 186 L HA 0.155 4.495 4.340 0.000 0.000 0.228 186 L C 0.092 177.171 176.870 0.348 0.000 1.123 186 L CA 0.619 55.525 54.840 0.110 0.000 0.890 186 L CB -0.248 41.639 42.059 -0.287 0.000 1.103 186 L HN 0.019 nan 8.230 nan 0.000 0.468 187 K N -0.366 120.207 120.400 0.289 0.000 3.117 187 K HA -0.264 4.056 4.320 0.000 0.000 0.269 187 K C 0.733 177.484 176.600 0.251 0.000 1.098 187 K CA 0.508 56.934 56.287 0.232 0.000 0.785 187 K CB -1.770 30.803 32.500 0.121 0.000 1.242 187 K HN 0.542 nan 8.250 nan 0.000 0.491 188 H N -0.985 118.149 119.070 0.107 0.000 2.559 188 H HA -0.011 4.545 4.556 0.000 0.000 0.273 188 H C 0.737 176.047 175.328 -0.030 0.000 1.000 188 H CA 0.656 56.747 56.048 0.071 0.000 1.195 188 H CB 0.515 30.351 29.762 0.123 0.000 1.368 188 H HN 0.201 nan 8.280 nan 0.000 0.592 189 T N -0.764 113.799 114.554 0.015 0.000 2.864 189 T HA 0.156 4.506 4.350 0.000 0.000 0.289 189 T C -0.864 173.749 174.700 -0.146 0.000 1.082 189 T CA -0.819 61.172 62.100 -0.183 0.000 1.009 189 T CB 2.567 71.122 68.868 -0.520 0.000 1.234 189 T HN 0.051 nan 8.240 nan 0.000 0.526 190 D N 0.951 121.234 120.400 -0.194 0.000 2.364 190 D HA 0.238 4.878 4.640 0.000 0.000 0.251 190 D C -1.050 175.238 176.300 -0.020 0.000 1.282 190 D CA -0.292 53.685 54.000 -0.038 0.000 0.927 190 D CB 0.412 41.211 40.800 -0.001 0.000 1.267 190 D HN 0.399 nan 8.370 nan 0.000 0.531 191 Y N 0.714 121.047 120.300 0.055 0.000 2.811 191 Y HA -0.017 4.533 4.550 0.000 0.000 0.334 191 Y C 0.746 176.849 175.900 0.337 0.000 1.247 191 Y CA 0.064 58.258 58.100 0.156 0.000 1.526 191 Y CB 0.456 38.985 38.460 0.116 0.000 1.284 191 Y HN 0.366 nan 8.280 nan 0.000 0.586 192 W N 6.161 127.762 121.300 0.501 0.000 2.303 192 W HA 0.482 5.142 4.660 0.000 0.000 0.334 192 W C -1.228 175.487 176.519 0.327 0.000 1.197 192 W CA -0.581 56.896 57.345 0.220 0.000 1.262 192 W CB 0.558 30.159 29.460 0.234 0.000 1.153 192 W HN 0.458 nan 8.180 nan 0.000 0.596 193 Y N 1.140 121.224 120.300 -0.359 0.000 2.852 193 Y HA 0.406 4.956 4.550 0.000 0.000 0.350 193 Y C -0.256 175.232 175.900 -0.687 0.000 1.272 193 Y CA -1.529 56.353 58.100 -0.363 0.000 1.086 193 Y CB 0.568 39.006 38.460 -0.037 0.000 1.408 193 Y HN 0.417 nan 8.280 nan 0.000 0.447 194 E N -0.436 119.781 120.200 0.029 0.000 2.280 194 E HA 0.147 4.497 4.350 0.000 0.000 0.197 194 E C 0.936 177.569 176.600 0.055 0.000 0.913 194 E CA 0.780 57.152 56.400 -0.046 0.000 0.995 194 E CB 0.311 29.956 29.700 -0.093 0.000 0.991 194 E HN 0.679 nan 8.360 nan 0.000 0.484 195 Q N -0.354 119.407 119.800 -0.065 0.000 2.644 195 Q HA 0.224 4.564 4.340 0.000 0.000 0.220 195 Q C -0.530 175.231 176.000 -0.399 0.000 0.866 195 Q CA 0.549 56.242 55.803 -0.184 0.000 0.915 195 Q CB 1.051 29.724 28.738 -0.108 0.000 1.191 195 Q HN -0.035 nan 8.270 nan 0.000 0.641 196 D N -1.159 119.064 120.400 -0.294 0.000 2.646 196 D HA 0.267 4.907 4.640 0.000 0.000 0.245 196 D C 0.075 176.287 176.300 -0.146 0.000 1.099 196 D CA -0.098 53.723 54.000 -0.298 0.000 0.849 196 D CB 2.055 42.768 40.800 -0.146 0.000 1.448 196 D HN 0.024 nan 8.370 nan 0.000 0.489 197 S N 2.186 117.812 115.700 -0.124 0.000 2.361 197 S HA -0.152 4.318 4.470 0.000 0.000 0.214 197 S C 2.084 176.748 174.600 0.107 0.000 1.034 197 S CA 1.319 59.616 58.200 0.163 0.000 1.025 197 S CB -0.504 62.767 63.200 0.117 0.000 0.996 197 S HN 0.687 nan 8.310 nan 0.000 0.422 198 A N 1.972 124.798 122.820 0.010 0.000 1.915 198 A HA -0.289 4.031 4.320 0.000 0.000 0.220 198 A C 2.106 179.719 177.584 0.048 0.000 1.198 198 A CA 2.360 54.410 52.037 0.021 0.000 0.647 198 A CB -0.778 18.231 19.000 0.015 0.000 0.825 198 A HN 0.401 nan 8.150 nan 0.000 0.456 199 K N -0.384 120.029 120.400 0.021 0.000 1.978 199 K HA -0.147 4.173 4.320 0.000 0.000 0.214 199 K C 2.012 178.632 176.600 0.034 0.000 1.049 199 K CA 2.072 58.370 56.287 0.017 0.000 0.939 199 K CB -0.337 32.155 32.500 -0.013 0.000 0.721 199 K HN 0.646 nan 8.250 nan 0.000 0.441 200 E N -1.192 119.030 120.200 0.036 0.000 2.106 200 E HA -0.114 4.236 4.350 0.000 0.000 0.192 200 E C -0.203 176.396 176.600 -0.001 0.000 0.984 200 E CA 0.805 57.204 56.400 -0.003 0.000 0.806 200 E CB -0.018 29.667 29.700 -0.026 0.000 0.750 200 E HN 0.275 nan 8.360 nan 0.000 0.458 201 W N 1.964 123.298 121.300 0.056 0.000 2.357 201 W HA 0.247 4.907 4.660 0.000 0.000 0.317 201 W C -2.020 174.493 176.519 -0.009 0.000 1.101 201 W CA -2.487 54.888 57.345 0.049 0.000 1.380 201 W CB 0.648 30.124 29.460 0.026 0.000 1.266 201 W HN -0.095 nan 8.180 nan 0.000 0.419 202 P HA -0.124 nan 4.420 nan 0.000 0.264 202 P C -0.476 176.880 177.300 0.092 0.000 1.183 202 P CA 0.249 63.442 63.100 0.155 0.000 0.763 202 P CB 0.528 32.314 31.700 0.144 0.000 0.807 203 Q N 1.922 121.718 119.800 -0.007 0.000 2.230 203 Q HA 0.452 4.792 4.340 0.000 0.000 0.248 203 Q C -0.300 175.603 176.000 -0.162 0.000 0.915 203 Q CA -0.771 54.942 55.803 -0.151 0.000 0.900 203 Q CB 1.078 29.699 28.738 -0.196 0.000 1.229 203 Q HN 0.477 nan 8.270 nan 0.000 0.439 204 S N 1.579 117.124 115.700 -0.260 0.000 2.652 204 S HA 0.140 4.610 4.470 0.000 0.000 0.270 204 S C 0.838 175.311 174.600 -0.212 0.000 1.243 204 S CA -0.484 57.588 58.200 -0.212 0.000 0.999 204 S CB 1.502 64.559 63.200 -0.239 0.000 0.973 204 S HN 0.917 nan 8.310 nan 0.000 0.544 205 K N 0.994 121.311 120.400 -0.139 0.000 2.160 205 K HA -0.188 4.132 4.320 0.000 0.000 0.206 205 K C 0.846 177.390 176.600 -0.093 0.000 1.047 205 K CA 1.768 58.010 56.287 -0.075 0.000 0.930 205 K CB -0.475 31.998 32.500 -0.045 0.000 0.720 205 K HN 0.665 nan 8.250 nan 0.000 0.450 206 N N 0.543 119.071 118.700 -0.288 0.000 2.521 206 N HA -0.059 4.681 4.740 0.000 0.000 0.188 206 N C 1.440 176.714 175.510 -0.393 0.000 1.146 206 N CA 0.530 53.295 53.050 -0.474 0.000 0.893 206 N CB -0.369 37.432 38.487 -1.143 0.000 0.975 206 N HN 0.273 nan 8.380 nan 0.000 0.451 207 C N 1.152 120.208 119.300 -0.407 0.000 2.411 207 C HA -0.071 4.389 4.460 0.000 0.000 0.279 207 C C 2.404 177.424 174.990 0.050 0.000 1.288 207 C CA 0.380 59.043 59.018 -0.592 0.000 1.764 207 C CB -0.684 26.498 27.740 -0.930 0.000 1.974 207 C HN 0.509 nan 8.230 nan 0.000 0.498 208 E N 0.075 120.338 120.200 0.106 0.000 1.996 208 E HA -0.200 4.151 4.350 0.000 0.000 0.197 208 E C 1.473 178.183 176.600 0.183 0.000 1.002 208 E CA 1.449 57.939 56.400 0.150 0.000 0.840 208 E CB -0.450 29.269 29.700 0.032 0.000 0.786 208 E HN 0.682 nan 8.360 nan 0.000 0.469 209 Y N 0.975 121.312 120.300 0.062 0.000 2.798 209 Y HA -0.109 4.441 4.550 0.000 0.000 0.282 209 Y C 0.365 176.364 175.900 0.165 0.000 1.163 209 Y CA 0.798 58.974 58.100 0.128 0.000 1.522 209 Y CB -0.564 38.034 38.460 0.230 0.000 0.955 209 Y HN 0.067 nan 8.280 nan 0.000 0.600 210 E N -0.488 119.894 120.200 0.304 0.000 2.321 210 E HA 0.148 4.498 4.350 0.000 0.000 0.278 210 E C -1.406 175.395 176.600 0.335 0.000 0.902 210 E CA -0.836 55.743 56.400 0.299 0.000 0.758 210 E CB 1.081 30.959 29.700 0.298 0.000 1.213 210 E HN -0.095 nan 8.360 nan 0.000 0.426 211 D N 4.854 125.354 120.400 0.166 0.000 2.389 211 D HA 0.092 4.732 4.640 0.000 0.000 0.263 211 D C -2.223 173.958 176.300 -0.198 0.000 1.255 211 D CA -0.926 53.083 54.000 0.014 0.000 0.914 211 D CB 0.645 41.430 40.800 -0.024 0.000 1.116 211 D HN 0.157 nan 8.370 nan 0.000 0.502 212 P HA -0.072 nan 4.420 nan 0.000 0.270 212 P C -1.490 175.400 177.300 -0.684 0.000 1.216 212 P CA -0.691 61.609 63.100 -1.334 0.000 0.788 212 P CB 0.191 31.180 31.700 -1.184 0.000 0.883 213 P HA -0.314 nan 4.420 nan 0.000 0.202 213 P C -0.314 176.869 177.300 -0.194 0.000 1.121 213 P CA 1.504 64.449 63.100 -0.259 0.000 0.939 213 P CB -0.190 31.408 31.700 -0.170 0.000 0.761 214 N N -0.220 118.371 118.700 -0.183 0.000 2.498 214 N HA -0.093 4.647 4.740 0.000 0.000 0.275 214 N C 0.405 175.872 175.510 -0.071 0.000 1.306 214 N CA 0.586 53.560 53.050 -0.127 0.000 0.648 214 N CB -0.869 37.543 38.487 -0.125 0.000 0.918 214 N HN 0.219 nan 8.380 nan 0.000 0.520 215 E N 2.047 122.216 120.200 -0.052 0.000 2.027 215 E HA -0.275 4.075 4.350 0.000 0.000 0.229 215 E C 1.846 178.441 176.600 -0.008 0.000 0.863 215 E CA 2.311 58.699 56.400 -0.020 0.000 0.908 215 E CB -0.862 28.827 29.700 -0.018 0.000 0.844 215 E HN 0.817 nan 8.360 nan 0.000 0.574 216 G N 2.090 110.885 108.800 -0.008 0.000 3.310 216 G HA2 -0.435 3.525 3.960 0.000 0.000 0.355 216 G HA3 -0.435 3.525 3.960 0.000 0.000 0.355 216 G C -0.061 174.846 174.900 0.011 0.000 1.811 216 G CA 1.435 46.534 45.100 -0.001 0.000 2.003 216 G HN 0.551 nan 8.290 nan 0.000 1.001 217 D N 2.903 123.304 120.400 0.002 0.000 2.795 217 D HA 0.170 4.810 4.640 0.000 0.000 0.221 217 D C -1.592 174.732 176.300 0.041 0.000 1.108 217 D CA 0.203 54.208 54.000 0.008 0.000 0.832 217 D CB -0.060 40.731 40.800 -0.014 0.000 1.183 217 D HN 0.213 nan 8.370 nan 0.000 0.503 218 P HA 0.112 nan 4.420 nan 0.000 0.277 218 P C -0.216 177.175 177.300 0.152 0.000 1.276 218 P CA -0.639 62.530 63.100 0.114 0.000 0.788 218 P CB 0.356 32.125 31.700 0.116 0.000 1.114 219 F N 1.162 121.171 119.950 0.100 0.000 2.472 219 F HA 0.109 4.636 4.527 0.000 0.000 0.364 219 F C 0.490 176.373 175.800 0.138 0.000 1.090 219 F CA -0.596 57.474 58.000 0.116 0.000 1.188 219 F CB -0.253 38.829 39.000 0.136 0.000 1.105 219 F HN 0.096 nan 8.300 nan 0.000 0.536 220 D N 6.257 126.223 120.400 -0.723 0.000 2.383 220 D HA -0.037 4.603 4.640 0.000 0.000 0.245 220 D C 0.456 176.125 176.300 -1.051 0.000 1.263 220 D CA 0.068 53.646 54.000 -0.704 0.000 0.936 220 D CB -0.036 40.490 40.800 -0.457 0.000 1.053 220 D HN 0.607 nan 8.370 nan 0.000 0.507 221 Y N 1.997 121.937 120.300 -0.601 0.000 2.503 221 Y HA 0.271 4.821 4.550 0.000 0.000 0.278 221 Y C 1.558 177.402 175.900 -0.093 0.000 1.111 221 Y CA 0.146 58.093 58.100 -0.256 0.000 1.270 221 Y CB -0.064 38.473 38.460 0.128 0.000 1.063 221 Y HN 0.065 nan 8.280 nan 0.000 0.548 222 K N 1.487 121.503 120.400 -0.639 0.000 2.486 222 K HA 0.234 4.555 4.320 0.000 0.000 0.194 222 K C 0.736 177.228 176.600 -0.180 0.000 1.033 222 K CA 0.430 56.527 56.287 -0.316 0.000 1.004 222 K CB -0.109 32.139 32.500 -0.420 0.000 0.798 222 K HN 0.348 nan 8.250 nan 0.000 0.495 223 A N 2.430 125.114 122.820 -0.228 0.000 2.553 223 A HA -0.082 4.238 4.320 0.000 0.000 0.258 223 A C 0.518 178.075 177.584 -0.044 0.000 1.069 223 A CA 0.364 52.309 52.037 -0.153 0.000 0.767 223 A CB 0.146 19.018 19.000 -0.213 0.000 0.997 223 A HN 0.111 nan 8.150 nan 0.000 0.512 224 Q N 0.799 120.583 119.800 -0.026 0.000 2.782 224 Q HA 0.734 5.074 4.340 0.000 0.000 0.186 224 Q C -0.034 175.984 176.000 0.030 0.000 1.106 224 Q CA 0.392 56.210 55.803 0.025 0.000 0.757 224 Q CB 0.533 29.281 28.738 0.016 0.000 3.979 224 Q HN 1.211 nan 8.270 nan 0.000 0.389 225 A N 1.474 124.314 122.820 0.033 0.000 2.667 225 A HA 0.406 4.726 4.320 0.000 0.000 0.291 225 A C -1.322 176.197 177.584 -0.109 0.000 1.123 225 A CA -0.719 51.318 52.037 -0.000 0.000 0.832 225 A CB 0.400 19.439 19.000 0.065 0.000 1.396 225 A HN 0.528 nan 8.150 nan 0.000 0.401 226 D N 0.765 120.983 120.400 -0.302 0.000 2.497 226 D HA 0.722 5.362 4.640 0.000 0.000 0.243 226 D C -0.749 175.008 176.300 -0.904 0.000 1.039 226 D CA -0.476 53.195 54.000 -0.548 0.000 1.052 226 D CB 1.291 41.962 40.800 -0.216 0.000 1.344 226 D HN 0.463 nan 8.370 nan 0.000 0.553 227 T N 0.059 114.020 114.554 -0.988 0.000 1.451 227 T HA -0.113 4.237 4.350 0.000 0.000 0.669 227 T C -1.172 172.848 174.700 -1.135 0.000 0.957 227 T CA 0.029 61.646 62.100 -0.806 0.000 3.547 227 T CB -1.632 66.974 68.868 -0.437 0.000 2.038 227 T HN 0.335 nan 8.240 nan 0.000 0.411 228 F N 2.356 122.031 119.950 -0.460 0.000 2.518 228 F HA 0.538 5.065 4.527 0.000 0.000 0.323 228 F C -0.017 175.371 175.800 -0.688 0.000 1.129 228 F CA -1.268 56.444 58.000 -0.481 0.000 0.920 228 F CB 1.251 39.946 39.000 -0.509 0.000 1.160 228 F HN 0.404 nan 8.300 nan 0.000 0.440 229 Y N 3.948 124.110 120.300 -0.230 0.000 2.627 229 Y HA 0.413 4.963 4.550 0.000 0.000 0.347 229 Y C 0.444 176.114 175.900 -0.384 0.000 1.099 229 Y CA -0.595 57.311 58.100 -0.324 0.000 1.408 229 Y CB -0.028 38.262 38.460 -0.283 0.000 1.247 229 Y HN 0.541 nan 8.280 nan 0.000 0.506 230 M N 1.561 120.841 119.600 -0.533 0.000 2.474 230 M HA 0.370 4.850 4.480 0.000 0.000 0.238 230 M C -0.247 175.808 176.300 -0.409 0.000 1.111 230 M CA -0.734 54.272 55.300 -0.490 0.000 1.025 230 M CB 1.093 33.309 32.600 -0.641 0.000 1.348 230 M HN 0.560 nan 8.290 nan 0.000 0.579 231 N N -0.235 118.348 118.700 -0.194 0.000 4.036 231 N HA 0.141 4.881 4.740 0.000 0.000 0.178 231 N C -2.234 173.330 175.510 0.091 0.000 1.378 231 N CA -0.188 52.845 53.050 -0.028 0.000 0.851 231 N CB 0.552 39.026 38.487 -0.022 0.000 1.714 231 N HN 0.304 nan 8.380 nan 0.000 0.771 232 V N 2.518 122.546 119.914 0.191 0.000 2.338 232 V HA 0.248 4.368 4.120 0.000 0.000 0.255 232 V C 1.214 177.380 176.094 0.121 0.000 1.082 232 V CA -0.453 61.950 62.300 0.171 0.000 0.951 232 V CB 0.181 32.133 31.823 0.214 0.000 1.102 232 V HN 0.646 nan 8.190 nan 0.000 0.489 233 E N 3.741 123.994 120.200 0.089 0.000 3.056 233 E HA 0.400 4.751 4.350 0.000 0.000 0.275 233 E C 0.250 176.890 176.600 0.065 0.000 1.468 233 E CA 0.072 56.514 56.400 0.069 0.000 1.219 233 E CB 0.814 30.548 29.700 0.055 0.000 1.119 233 E HN 0.688 nan 8.360 nan 0.000 0.710 234 S N -1.592 114.140 115.700 0.054 0.000 2.615 234 S HA 0.308 4.778 4.470 0.000 0.000 0.269 234 S C -0.185 174.440 174.600 0.042 0.000 1.161 234 S CA -0.417 57.812 58.200 0.049 0.000 0.817 234 S CB 1.435 64.664 63.200 0.048 0.000 1.131 234 S HN 0.285 nan 8.310 nan 0.000 0.467 235 V N 1.256 121.194 119.914 0.040 0.000 3.212 235 V HA 0.513 4.633 4.120 0.000 0.000 0.244 235 V C 1.770 177.884 176.094 0.033 0.000 1.151 235 V CA 0.930 63.250 62.300 0.034 0.000 1.119 235 V CB -0.118 31.724 31.823 0.031 0.000 0.838 235 V HN 1.320 nan 8.190 nan 0.000 0.470 236 G N 0.412 109.234 108.800 0.037 0.000 4.241 236 G HA2 -0.248 3.712 3.960 0.000 0.000 0.193 236 G HA3 -0.248 3.712 3.960 0.000 0.000 0.193 236 G C 1.231 176.155 174.900 0.041 0.000 1.789 236 G CA 0.803 45.926 45.100 0.037 0.000 1.025 236 G HN 0.524 nan 8.290 nan 0.000 0.346 237 S N 0.167 115.893 115.700 0.043 0.000 2.511 237 S HA -0.200 4.270 4.470 0.000 0.000 0.279 237 S C 0.998 175.627 174.600 0.048 0.000 1.169 237 S CA 1.931 60.160 58.200 0.049 0.000 1.101 237 S CB -0.064 63.169 63.200 0.056 0.000 0.979 237 S HN 1.207 nan 8.310 nan 0.000 0.460 238 I N 0.810 121.407 120.570 0.045 0.000 2.827 238 I HA 0.391 4.561 4.170 0.000 0.000 0.298 238 I C -3.001 173.138 176.117 0.037 0.000 1.235 238 I CA -2.843 58.481 61.300 0.039 0.000 1.021 238 I CB 2.481 40.505 38.000 0.040 0.000 1.259 238 I HN -0.118 nan 8.210 nan 0.000 0.427 239 P HA 0.046 nan 4.420 nan 0.000 0.271 239 P C 1.050 178.368 177.300 0.029 0.000 1.226 239 P CA -0.275 62.842 63.100 0.028 0.000 0.765 239 P CB 0.644 32.358 31.700 0.022 0.000 0.835 240 V N 2.499 122.434 119.914 0.035 0.000 2.280 240 V HA -0.390 3.730 4.120 0.000 0.000 0.258 240 V C 1.935 178.048 176.094 0.032 0.000 1.081 240 V CA 2.526 64.852 62.300 0.043 0.000 1.070 240 V CB -1.680 30.174 31.823 0.052 0.000 0.666 240 V HN 0.568 nan 8.190 nan 0.000 0.450 241 D N -0.204 120.206 120.400 0.017 0.000 2.123 241 D HA -0.255 4.385 4.640 0.000 0.000 0.196 241 D C 2.024 178.316 176.300 -0.013 0.000 0.992 241 D CA 1.862 55.857 54.000 -0.008 0.000 0.833 241 D CB -0.596 40.198 40.800 -0.010 0.000 0.954 241 D HN 0.507 nan 8.370 nan 0.000 0.455 242 Q N 0.584 120.385 119.800 0.002 0.000 2.030 242 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 242 Q C 2.712 178.718 176.000 0.010 0.000 0.986 242 Q CA 1.017 56.823 55.803 0.004 0.000 0.843 242 Q CB -0.878 27.869 28.738 0.014 0.000 0.904 242 Q HN 0.343 nan 8.270 nan 0.000 0.420 243 V N 0.772 120.701 119.914 0.024 0.000 3.061 243 V HA -0.182 3.938 4.120 0.000 0.000 0.269 243 V C 2.102 178.215 176.094 0.031 0.000 1.154 243 V CA 1.246 63.568 62.300 0.036 0.000 1.168 243 V CB -0.685 31.169 31.823 0.052 0.000 0.758 243 V HN 0.076 nan 8.190 nan 0.000 0.530 244 V N -0.970 118.947 119.914 0.005 0.000 3.151 244 V HA -0.003 4.117 4.120 0.000 0.000 0.241 244 V C 2.170 178.236 176.094 -0.045 0.000 1.173 244 V CA 1.203 63.487 62.300 -0.026 0.000 1.154 244 V CB 0.804 32.568 31.823 -0.099 0.000 0.898 244 V HN 0.430 nan 8.190 nan 0.000 0.473 245 V N -0.349 119.540 119.914 -0.042 0.000 2.302 245 V HA -0.086 4.034 4.120 0.000 0.000 0.243 245 V C 2.402 178.485 176.094 -0.018 0.000 1.036 245 V CA 1.466 63.743 62.300 -0.038 0.000 1.020 245 V CB -1.074 30.729 31.823 -0.034 0.000 0.657 245 V HN 0.340 nan 8.190 nan 0.000 0.453 246 R N 1.265 121.761 120.500 -0.007 0.000 2.152 246 R HA -0.037 4.303 4.340 0.000 0.000 0.232 246 R C 2.445 178.749 176.300 0.007 0.000 1.117 246 R CA 1.376 57.477 56.100 0.003 0.000 0.981 246 R CB -0.846 29.460 30.300 0.010 0.000 0.870 246 R HN 0.656 nan 8.270 nan 0.000 0.451 247 G N 1.803 110.607 108.800 0.008 0.000 2.464 247 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 247 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 247 G C 1.446 176.349 174.900 0.006 0.000 1.218 247 G CA 0.481 45.589 45.100 0.014 0.000 0.794 247 G HN 0.157 nan 8.290 nan 0.000 0.542 248 I N 1.013 121.580 120.570 -0.004 0.000 2.399 248 I HA -0.182 3.988 4.170 0.000 0.000 0.254 248 I C 2.275 178.389 176.117 -0.006 0.000 1.146 248 I CA 1.429 62.724 61.300 -0.008 0.000 1.412 248 I CB -0.189 37.797 38.000 -0.024 0.000 1.076 248 I HN 0.181 nan 8.210 nan 0.000 0.432 249 D N 0.554 120.952 120.400 -0.004 0.000 2.178 249 D HA -0.145 4.495 4.640 0.000 0.000 0.217 249 D C 2.267 178.568 176.300 0.002 0.000 0.992 249 D CA 2.261 56.260 54.000 -0.002 0.000 0.895 249 D CB -0.278 40.521 40.800 -0.001 0.000 1.031 249 D HN 0.296 nan 8.370 nan 0.000 0.453 250 T N 0.067 114.625 114.554 0.006 0.000 2.624 250 T HA -0.319 4.031 4.350 0.000 0.000 0.266 250 T C 2.068 176.770 174.700 0.004 0.000 1.050 250 T CA 1.977 64.083 62.100 0.009 0.000 1.163 250 T CB -1.059 67.819 68.868 0.015 0.000 0.861 250 T HN 0.214 nan 8.240 nan 0.000 0.443 251 L N 1.267 122.492 121.223 0.003 0.000 2.189 251 L HA -0.052 4.288 4.340 0.000 0.000 0.214 251 L C 2.634 179.502 176.870 -0.003 0.000 1.097 251 L CA 1.983 56.823 54.840 -0.001 0.000 0.764 251 L CB -0.912 41.147 42.059 -0.002 0.000 0.900 251 L HN 0.493 nan 8.230 nan 0.000 0.436 252 Q N -0.712 119.087 119.800 -0.001 0.000 2.089 252 Q HA -0.161 4.179 4.340 0.000 0.000 0.195 252 Q C 2.150 178.149 176.000 -0.002 0.000 0.963 252 Q CA 1.267 57.069 55.803 -0.002 0.000 0.834 252 Q CB 0.006 28.743 28.738 -0.002 0.000 0.906 252 Q HN 0.531 nan 8.270 nan 0.000 0.452 253 K N 0.426 120.826 120.400 0.000 0.000 2.097 253 K HA -0.154 4.166 4.320 0.000 0.000 0.206 253 K C 2.131 178.729 176.600 -0.003 0.000 1.049 253 K CA 1.134 57.421 56.287 0.000 0.000 0.933 253 K CB -0.046 32.457 32.500 0.005 0.000 0.717 253 K HN 0.090 nan 8.250 nan 0.000 0.442 254 K N 0.853 121.251 120.400 -0.004 0.000 1.978 254 K HA -0.138 4.182 4.320 0.000 0.000 0.214 254 K C 2.022 178.617 176.600 -0.009 0.000 1.049 254 K CA 1.606 57.887 56.287 -0.009 0.000 0.939 254 K CB -0.180 32.314 32.500 -0.010 0.000 0.721 254 K HN -0.065 nan 8.250 nan 0.000 0.441 255 V N 1.342 121.252 119.914 -0.008 0.000 2.546 255 V HA -0.286 3.834 4.120 0.000 0.000 0.254 255 V C 2.267 178.357 176.094 -0.006 0.000 1.076 255 V CA 1.871 64.167 62.300 -0.007 0.000 1.087 255 V CB -0.901 30.918 31.823 -0.006 0.000 0.674 255 V HN 0.399 nan 8.190 nan 0.000 0.470 256 A N 1.316 124.133 122.820 -0.005 0.000 1.832 256 A HA -0.212 4.108 4.320 0.000 0.000 0.214 256 A C 2.586 180.166 177.584 -0.006 0.000 1.200 256 A CA 2.356 54.391 52.037 -0.004 0.000 0.610 256 A CB -1.149 17.850 19.000 -0.003 0.000 0.842 256 A HN 0.695 nan 8.150 nan 0.000 0.444 257 S N 0.246 115.941 115.700 -0.008 0.000 2.400 257 S HA -0.254 4.216 4.470 0.000 0.000 0.234 257 S C 1.608 176.202 174.600 -0.011 0.000 1.049 257 S CA 1.930 60.124 58.200 -0.010 0.000 1.039 257 S CB -0.851 62.341 63.200 -0.015 0.000 0.856 257 S HN 0.306 nan 8.310 nan 0.000 0.465 258 I N 1.151 121.715 120.570 -0.011 0.000 2.361 258 I HA -0.048 4.122 4.170 0.000 0.000 0.251 258 I C 2.286 178.398 176.117 -0.008 0.000 1.133 258 I CA 0.654 61.948 61.300 -0.010 0.000 1.413 258 I CB -0.723 37.271 38.000 -0.010 0.000 1.073 258 I HN 0.270 nan 8.210 nan 0.000 0.424 259 L N -0.635 120.584 121.223 -0.006 0.000 2.023 259 L HA -0.102 4.238 4.340 0.000 0.000 0.205 259 L C 2.395 179.262 176.870 -0.005 0.000 1.073 259 L CA 1.499 56.336 54.840 -0.005 0.000 0.745 259 L CB -1.534 40.523 42.059 -0.003 0.000 0.900 259 L HN 0.244 nan 8.230 nan 0.000 0.435 260 L N 0.388 121.608 121.223 -0.005 0.000 2.043 260 L HA -0.191 4.149 4.340 0.000 0.000 0.212 260 L C 2.514 179.380 176.870 -0.007 0.000 1.075 260 L CA 2.277 57.114 54.840 -0.005 0.000 0.752 260 L CB -1.037 41.019 42.059 -0.006 0.000 0.891 260 L HN 0.194 nan 8.230 nan 0.000 0.432 261 A N -0.299 122.516 122.820 -0.009 0.000 1.858 261 A HA -0.189 4.131 4.320 0.000 0.000 0.216 261 A C 2.295 179.874 177.584 -0.008 0.000 1.190 261 A CA 1.999 54.030 52.037 -0.010 0.000 0.617 261 A CB -1.102 17.891 19.000 -0.012 0.000 0.827 261 A HN 0.524 nan 8.150 nan 0.000 0.443 262 L N -0.369 120.849 121.223 -0.007 0.000 2.270 262 L HA -0.228 4.112 4.340 0.000 0.000 0.217 262 L C 2.652 179.519 176.870 -0.005 0.000 1.107 262 L CA 1.634 56.470 54.840 -0.006 0.000 0.772 262 L CB -0.768 41.288 42.059 -0.005 0.000 0.902 262 L HN 0.438 nan 8.230 nan 0.000 0.439 263 T N -1.218 113.333 114.554 -0.005 0.000 2.706 263 T HA -0.185 4.165 4.350 0.000 0.000 0.255 263 T C 1.776 176.474 174.700 -0.004 0.000 1.048 263 T CA 1.110 63.208 62.100 -0.004 0.000 1.153 263 T CB -0.172 68.694 68.868 -0.003 0.000 0.865 263 T HN 0.303 nan 8.240 nan 0.000 0.414 264 Q N 0.671 120.468 119.800 -0.004 0.000 2.197 264 Q HA -0.116 4.224 4.340 0.000 0.000 0.207 264 Q C 2.177 178.174 176.000 -0.005 0.000 0.984 264 Q CA 1.450 57.250 55.803 -0.004 0.000 0.869 264 Q CB -0.478 28.256 28.738 -0.006 0.000 0.906 264 Q HN 0.416 nan 8.270 nan 0.000 0.426 265 M N 0.624 120.221 119.600 -0.005 0.000 2.106 265 M HA -0.248 4.232 4.480 0.000 0.000 0.259 265 M C 0.712 177.010 176.300 -0.004 0.000 1.068 265 M CA 1.848 57.144 55.300 -0.006 0.000 1.100 265 M CB 0.015 32.611 32.600 -0.006 0.000 1.351 265 M HN 0.107 nan 8.290 nan 0.000 0.404 266 D N -0.479 119.919 120.400 -0.004 0.000 2.088 266 D HA -0.209 4.431 4.640 0.000 0.000 0.191 266 D C 2.042 178.340 176.300 -0.003 0.000 0.992 266 D CA 1.534 55.532 54.000 -0.003 0.000 0.831 266 D CB -0.305 40.494 40.800 -0.002 0.000 0.973 266 D HN 0.342 nan 8.370 nan 0.000 0.447 267 Q N 1.182 120.980 119.800 -0.002 0.000 2.065 267 Q HA -0.128 4.212 4.340 0.000 0.000 0.213 267 Q C 0.396 176.394 176.000 -0.002 0.000 1.012 267 Q CA 1.307 57.109 55.803 -0.002 0.000 0.876 267 Q CB -1.015 27.722 28.738 -0.002 0.000 0.954 267 Q HN 0.534 nan 8.270 nan 0.000 0.413 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683