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_H 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 0.000 0.000 0.244 10 G C 0.000 174.903 174.900 0.005 0.000 0.946 10 G CA 0.000 45.111 45.100 0.019 0.000 0.502 11 K N 0.584 121.000 120.400 0.027 0.000 2.207 11 K HA 0.522 4.843 4.320 0.000 0.000 0.255 11 K C -1.650 174.933 176.600 -0.028 0.000 0.941 11 K CA -0.877 55.385 56.287 -0.042 0.000 0.825 11 K CB 2.338 34.823 32.500 -0.025 0.000 1.119 11 K HN 0.071 nan 8.250 nan 0.000 0.430 12 D N 2.167 122.466 120.400 -0.169 0.000 2.454 12 D HA 0.221 4.861 4.640 0.000 0.000 0.247 12 D C -0.398 175.798 176.300 -0.173 0.000 1.129 12 D CA -0.468 53.486 54.000 -0.076 0.000 0.877 12 D CB 0.411 41.187 40.800 -0.040 0.000 1.082 12 D HN 0.341 nan 8.370 nan 0.000 0.537 13 F N 2.296 122.247 119.950 0.002 0.000 2.743 13 F HA 0.213 4.740 4.527 0.001 0.000 0.297 13 F C 1.174 176.976 175.800 0.003 0.000 1.131 13 F CA -0.204 57.797 58.000 0.002 0.000 1.426 13 F CB 0.144 39.144 39.000 0.001 0.000 1.116 13 F HN 0.242 nan 8.300 nan 0.000 0.583 14 R N 0.199 120.792 120.500 0.156 0.000 3.267 14 R HA -0.179 4.161 4.340 0.000 0.000 0.254 14 R C 1.051 177.407 176.300 0.093 0.000 0.993 14 R CA 0.760 56.914 56.100 0.091 0.000 0.670 14 R CB -2.851 27.481 30.300 0.053 0.000 1.125 14 R HN 0.444 nan 8.270 nan 0.000 0.434 15 T N -2.450 112.166 114.554 0.102 0.000 3.051 15 T HA -0.120 4.230 4.350 0.000 0.000 0.269 15 T C 1.257 175.983 174.700 0.043 0.000 1.127 15 T CA 1.245 63.386 62.100 0.069 0.000 1.107 15 T CB -0.071 68.824 68.868 0.044 0.000 0.898 15 T HN 0.476 nan 8.240 nan 0.000 0.517 16 D N 0.192 120.616 120.400 0.041 0.000 2.349 16 D HA -0.004 4.637 4.640 0.000 0.000 0.215 16 D C 0.857 177.174 176.300 0.027 0.000 1.016 16 D CA 0.130 54.148 54.000 0.029 0.000 0.870 16 D CB -0.186 40.630 40.800 0.026 0.000 0.917 16 D HN 0.563 nan 8.370 nan 0.000 0.524 17 Q N 1.058 120.878 119.800 0.033 0.000 2.394 17 Q HA 0.370 4.710 4.340 0.000 0.000 0.261 17 Q C -2.725 173.294 176.000 0.033 0.000 1.023 17 Q CA -1.845 53.976 55.803 0.030 0.000 0.720 17 Q CB 1.913 30.668 28.738 0.028 0.000 1.241 17 Q HN -0.083 nan 8.270 nan 0.000 0.483 18 P HA 0.022 nan 4.420 nan 0.000 0.275 18 P C -0.956 176.362 177.300 0.030 0.000 1.227 18 P CA -0.355 62.762 63.100 0.029 0.000 0.781 18 P CB 0.686 32.400 31.700 0.023 0.000 0.906 19 Q N 2.010 121.830 119.800 0.033 0.000 2.333 19 Q HA 0.016 4.356 4.340 0.000 0.000 0.299 19 Q C -0.458 175.561 176.000 0.030 0.000 1.067 19 Q CA 0.566 56.389 55.803 0.033 0.000 0.943 19 Q CB 0.350 29.109 28.738 0.036 0.000 1.233 19 Q HN 0.293 nan 8.270 nan 0.000 0.401 20 K N 3.508 123.927 120.400 0.032 0.000 2.471 20 K HA 0.295 4.615 4.320 0.000 0.000 0.252 20 K C -1.224 175.399 176.600 0.038 0.000 0.938 20 K CA -0.837 55.468 56.287 0.031 0.000 0.796 20 K CB 1.036 33.553 32.500 0.028 0.000 1.161 20 K HN 0.648 nan 8.250 nan 0.000 0.425 21 N N 3.229 121.952 118.700 0.039 0.000 2.492 21 N HA 0.117 4.858 4.740 0.000 0.000 0.262 21 N C -0.338 175.203 175.510 0.052 0.000 1.202 21 N CA 0.179 53.258 53.050 0.048 0.000 0.926 21 N CB 0.499 39.014 38.487 0.047 0.000 1.078 21 N HN 0.471 nan 8.380 nan 0.000 0.454 22 I N 3.639 124.248 120.570 0.065 0.000 2.301 22 I HA 0.166 4.337 4.170 0.000 0.000 0.292 22 I C -1.574 174.593 176.117 0.084 0.000 1.046 22 I CA -1.651 59.690 61.300 0.068 0.000 1.282 22 I CB 0.443 38.487 38.000 0.074 0.000 1.409 22 I HN 0.290 nan 8.210 nan 0.000 0.484 23 P HA 0.070 nan 4.420 nan 0.000 0.268 23 P C -0.820 176.553 177.300 0.121 0.000 1.205 23 P CA -0.178 62.971 63.100 0.081 0.000 0.771 23 P CB 0.373 32.097 31.700 0.040 0.000 0.858 24 F N 2.206 122.140 119.950 -0.027 0.000 2.391 24 F HA 0.252 4.779 4.527 -0.000 0.000 0.359 24 F C 1.425 177.195 175.800 -0.050 0.000 1.122 24 F CA -0.131 57.841 58.000 -0.046 0.000 1.120 24 F CB 1.017 39.979 39.000 -0.064 0.000 1.142 24 F HN 0.380 nan 8.300 nan 0.000 0.483 25 T N 3.031 117.320 114.554 -0.442 0.000 3.037 25 T HA 0.108 4.458 4.350 0.000 0.000 0.251 25 T C 0.676 175.162 174.700 -0.357 0.000 1.079 25 T CA -0.186 61.736 62.100 -0.296 0.000 1.067 25 T CB -0.246 68.494 68.868 -0.214 0.000 0.948 25 T HN 0.366 nan 8.240 nan 0.000 0.496 26 L N 3.289 124.136 121.223 -0.626 0.000 2.667 26 L HA 0.147 4.487 4.340 0.000 0.000 0.278 26 L C 0.593 177.309 176.870 -0.255 0.000 1.217 26 L CA -0.044 54.523 54.840 -0.455 0.000 0.935 26 L CB -0.337 41.416 42.059 -0.510 0.000 1.193 26 L HN 0.263 nan 8.230 nan 0.000 0.493 27 K N 5.253 125.510 120.400 -0.240 0.000 2.441 27 K HA 0.033 4.353 4.320 0.000 0.000 0.273 27 K C 1.139 177.663 176.600 -0.127 0.000 1.090 27 K CA 0.953 57.139 56.287 -0.169 0.000 1.158 27 K CB -0.306 32.086 32.500 -0.179 0.000 0.847 27 K HN 1.038 nan 8.250 nan 0.000 0.483 28 G N 3.127 111.882 108.800 -0.075 0.000 2.166 28 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 28 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 28 G C 0.359 175.250 174.900 -0.014 0.000 0.986 28 G CA 0.337 45.409 45.100 -0.046 0.000 0.683 28 G HN 0.697 nan 8.290 nan 0.000 0.527 29 C N 0.397 119.714 119.300 0.029 0.000 2.742 29 C HA 0.596 5.056 4.460 0.000 0.000 0.283 29 C C 2.294 177.393 174.990 0.182 0.000 1.451 29 C CA -0.036 59.041 59.018 0.099 0.000 1.785 29 C CB -0.271 27.577 27.740 0.180 0.000 2.664 29 C HN 0.724 nan 8.230 nan 0.000 0.544 30 G N 0.597 109.476 108.800 0.132 0.000 2.744 30 G HA2 0.285 4.245 3.960 0.000 0.000 0.211 30 G HA3 0.285 4.245 3.960 0.000 0.000 0.211 30 G C 0.879 175.808 174.900 0.049 0.000 1.143 30 G CA 0.960 46.141 45.100 0.134 0.000 0.788 30 G HN 0.651 nan 8.290 nan 0.000 0.534 31 A N 0.281 123.109 122.820 0.014 0.000 2.956 31 A HA 0.700 5.020 4.320 0.000 0.000 0.294 31 A C -0.168 177.398 177.584 -0.029 0.000 0.993 31 A CA -0.420 51.612 52.037 -0.008 0.000 1.032 31 A CB 0.084 19.083 19.000 -0.002 0.000 1.129 31 A HN 0.184 nan 8.150 nan 0.000 0.505 32 L N -0.356 120.828 121.223 -0.066 0.000 2.333 32 L HA 0.456 4.796 4.340 0.000 0.000 0.269 32 L C -0.019 176.793 176.870 -0.097 0.000 1.010 32 L CA -1.081 53.711 54.840 -0.081 0.000 0.818 32 L CB 1.690 43.687 42.059 -0.103 0.000 1.306 32 L HN 0.386 nan 8.230 nan 0.000 0.430 33 D N -0.011 120.358 120.400 -0.051 0.000 2.378 33 D HA -0.098 4.542 4.640 0.000 0.000 0.238 33 D C 0.643 176.936 176.300 -0.012 0.000 1.180 33 D CA 0.287 54.285 54.000 -0.004 0.000 0.895 33 D CB 0.827 41.643 40.800 0.028 0.000 1.192 33 D HN 0.413 nan 8.370 nan 0.000 0.438 34 W N 2.256 123.489 121.300 -0.113 0.000 2.302 34 W HA -0.180 4.479 4.660 -0.001 0.000 0.320 34 W C 2.162 178.611 176.519 -0.116 0.000 1.241 34 W CA 2.174 59.444 57.345 -0.126 0.000 1.264 34 W CB -0.548 28.863 29.460 -0.082 0.000 1.154 34 W HN 0.575 nan 8.180 nan 0.000 0.483 35 G N -0.261 108.726 108.800 0.311 0.000 2.418 35 G HA2 -0.316 3.645 3.960 0.000 0.000 0.217 35 G HA3 -0.316 3.645 3.960 0.000 0.000 0.217 35 G C 1.447 176.338 174.900 -0.014 0.000 1.158 35 G CA 1.073 46.303 45.100 0.217 0.000 0.771 35 G HN 0.365 nan 8.290 nan 0.000 0.545 36 M N -0.022 119.550 119.600 -0.047 0.000 2.132 36 M HA -0.059 4.421 4.480 0.000 0.000 0.263 36 M C 2.764 178.962 176.300 -0.169 0.000 1.065 36 M CA 1.428 56.680 55.300 -0.080 0.000 1.122 36 M CB -0.097 32.468 32.600 -0.058 0.000 1.365 36 M HN 0.247 nan 8.290 nan 0.000 0.411 37 Q N -1.089 118.506 119.800 -0.342 0.000 2.170 37 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 37 Q C 2.138 177.846 176.000 -0.487 0.000 0.976 37 Q CA 1.808 57.257 55.803 -0.591 0.000 0.858 37 Q CB -0.239 27.793 28.738 -1.176 0.000 0.907 37 Q HN 0.569 nan 8.270 nan 0.000 0.433 38 S N 0.464 115.820 115.700 -0.573 0.000 2.371 38 S HA -0.106 4.364 4.470 0.000 0.000 0.224 38 S C 1.848 176.339 174.600 -0.182 0.000 1.029 38 S CA 0.726 58.617 58.200 -0.516 0.000 0.978 38 S CB 0.065 62.848 63.200 -0.696 0.000 0.833 38 S HN 0.269 nan 8.310 nan 0.000 0.466 39 R N 0.318 120.755 120.500 -0.106 0.000 2.081 39 R HA 0.038 4.378 4.340 0.000 0.000 0.235 39 R C 2.335 178.644 176.300 0.016 0.000 1.131 39 R CA 1.589 57.672 56.100 -0.028 0.000 0.960 39 R CB -0.578 29.714 30.300 -0.014 0.000 0.856 39 R HN 0.422 nan 8.270 nan 0.000 0.436 40 L N 0.197 121.452 121.223 0.053 0.000 2.191 40 L HA -0.125 4.215 4.340 0.000 0.000 0.212 40 L C 2.036 179.058 176.870 0.253 0.000 1.103 40 L CA 0.972 55.932 54.840 0.200 0.000 0.769 40 L CB -0.169 42.035 42.059 0.242 0.000 0.908 40 L HN 0.111 nan 8.230 nan 0.000 0.438 41 S N -0.840 114.957 115.700 0.163 0.000 2.522 41 S HA 0.011 4.481 4.470 0.000 0.000 0.227 41 S C 1.904 176.547 174.600 0.072 0.000 0.986 41 S CA 0.432 58.723 58.200 0.151 0.000 0.929 41 S CB -0.044 63.233 63.200 0.128 0.000 0.769 41 S HN 0.364 nan 8.310 nan 0.000 0.529 42 R N 0.333 120.853 120.500 0.033 0.000 2.161 42 R HA 0.228 4.568 4.340 0.000 0.000 0.213 42 R C 1.667 177.949 176.300 -0.032 0.000 1.055 42 R CA 0.689 56.789 56.100 0.001 0.000 0.996 42 R CB -0.133 30.161 30.300 -0.010 0.000 0.901 42 R HN 0.407 nan 8.270 nan 0.000 0.456 43 I N -0.491 120.046 120.570 -0.056 0.000 2.364 43 I HA -0.058 4.112 4.170 0.000 0.000 0.241 43 I C 0.105 176.004 176.117 -0.363 0.000 1.082 43 I CA 0.644 61.790 61.300 -0.256 0.000 1.401 43 I CB 0.166 37.933 38.000 -0.388 0.000 1.126 43 I HN -0.107 nan 8.210 nan 0.000 0.429 44 F N 2.294 122.256 119.950 0.020 0.000 2.371 44 F HA 0.234 4.761 4.527 -0.000 0.000 0.363 44 F C 0.692 176.499 175.800 0.012 0.000 1.122 44 F CA -0.834 57.176 58.000 0.017 0.000 1.129 44 F CB -0.094 38.898 39.000 -0.014 0.000 1.173 44 F HN 0.012 nan 8.300 nan 0.000 0.489 45 N N 5.757 124.558 118.700 0.167 0.000 2.301 45 N HA -0.063 4.677 4.740 0.000 0.000 0.267 45 N C -1.757 173.794 175.510 0.069 0.000 1.304 45 N CA -0.687 52.415 53.050 0.086 0.000 0.851 45 N CB 1.138 39.646 38.487 0.035 0.000 1.070 45 N HN 0.230 nan 8.380 nan 0.000 0.483 46 P HA -0.123 nan 4.420 nan 0.000 0.218 46 P C 1.031 178.312 177.300 -0.031 0.000 1.149 46 P CA 1.237 64.321 63.100 -0.026 0.000 0.817 46 P CB 0.309 32.003 31.700 -0.009 0.000 0.785 47 K N -0.476 119.922 120.400 -0.003 0.000 2.026 47 K HA -0.072 4.248 4.320 0.000 0.000 0.208 47 K C 2.011 178.619 176.600 0.012 0.000 1.048 47 K CA 2.265 58.554 56.287 0.003 0.000 0.929 47 K CB -1.640 30.868 32.500 0.013 0.000 0.713 47 K HN 0.332 nan 8.250 nan 0.000 0.439 48 T N -3.424 111.157 114.554 0.045 0.000 3.014 48 T HA 0.219 4.569 4.350 0.000 0.000 0.250 48 T C 1.349 176.074 174.700 0.042 0.000 1.060 48 T CA 0.709 62.850 62.100 0.069 0.000 1.040 48 T CB 0.307 69.281 68.868 0.176 0.000 0.971 48 T HN 0.343 nan 8.240 nan 0.000 0.497 49 G N 1.417 110.241 108.800 0.041 0.000 2.160 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 49 G C -0.131 174.836 174.900 0.112 0.000 1.008 49 G CA 0.579 45.686 45.100 0.012 0.000 0.724 49 G HN 0.733 nan 8.290 nan 0.000 0.514 50 K N -1.153 119.366 120.400 0.199 0.000 2.395 50 K HA 0.815 5.135 4.320 0.000 0.000 0.245 50 K C -0.558 176.161 176.600 0.198 0.000 1.017 50 K CA -0.520 55.873 56.287 0.176 0.000 0.852 50 K CB 2.244 34.697 32.500 -0.078 0.000 1.311 50 K HN 0.100 nan 8.250 nan 0.000 0.452 51 T N 0.154 114.722 114.554 0.025 0.000 2.916 51 T HA 0.439 4.789 4.350 0.000 0.000 0.305 51 T C -1.727 172.912 174.700 -0.102 0.000 1.119 51 T CA -0.612 61.449 62.100 -0.065 0.000 1.008 51 T CB 1.281 69.926 68.868 -0.372 0.000 1.129 51 T HN 0.185 nan 8.240 nan 0.000 0.480 52 V N 5.519 125.428 119.914 -0.009 0.000 2.357 52 V HA 0.567 4.687 4.120 0.000 0.000 0.284 52 V C -0.011 176.096 176.094 0.022 0.000 1.018 52 V CA -0.694 61.607 62.300 0.002 0.000 0.841 52 V CB 1.260 33.120 31.823 0.062 0.000 0.991 52 V HN 0.905 nan 8.190 nan 0.000 0.437 53 M N 5.837 125.444 119.600 0.012 0.000 2.243 53 M HA 0.606 5.086 4.480 0.000 0.000 0.324 53 M C -1.478 174.888 176.300 0.111 0.000 1.031 53 M CA -0.946 54.373 55.300 0.031 0.000 0.949 53 M CB 1.678 34.262 32.600 -0.027 0.000 1.615 53 M HN 0.591 nan 8.290 nan 0.000 0.430 54 L N 5.528 126.864 121.223 0.188 0.000 2.259 54 L HA 0.670 5.010 4.340 0.000 0.000 0.288 54 L C -0.781 176.346 176.870 0.428 0.000 1.051 54 L CA 0.082 55.113 54.840 0.318 0.000 0.824 54 L CB 0.712 42.998 42.059 0.379 0.000 1.206 54 L HN 0.756 nan 8.230 nan 0.000 0.429 55 A N 5.421 128.485 122.820 0.407 0.000 2.274 55 A HA 0.612 4.932 4.320 0.000 0.000 0.309 55 A C -0.421 177.573 177.584 0.682 0.000 1.226 55 A CA -0.423 51.832 52.037 0.364 0.000 0.853 55 A CB -0.181 18.956 19.000 0.229 0.000 1.146 55 A HN 0.808 nan 8.150 nan 0.000 0.518 56 F N 1.087 121.243 119.950 0.343 0.000 2.605 56 F HA 0.286 4.813 4.527 0.000 0.000 0.391 56 F C 0.282 176.270 175.800 0.314 0.000 1.429 56 F CA -0.829 57.384 58.000 0.355 0.000 1.138 56 F CB 0.444 39.509 39.000 0.109 0.000 1.198 56 F HN 0.423 nan 8.300 nan 0.000 0.516 57 D N -0.910 119.602 120.400 0.187 0.000 2.339 57 D HA -0.087 4.553 4.640 0.000 0.000 0.217 57 D C 1.281 177.779 176.300 0.330 0.000 1.050 57 D CA 0.202 54.289 54.000 0.146 0.000 0.856 57 D CB -0.788 40.039 40.800 0.045 0.000 0.922 57 D HN 0.547 nan 8.370 nan 0.000 0.518 58 H N 1.066 120.264 119.070 0.214 0.000 2.460 58 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 58 H C 2.161 177.416 175.328 -0.121 0.000 1.103 58 H CA 1.267 57.371 56.048 0.094 0.000 1.292 58 H CB -0.259 29.559 29.762 0.092 0.000 1.376 58 H HN 0.356 nan 8.280 nan 0.000 0.531 59 G N 1.356 110.231 108.800 0.125 0.000 2.479 59 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 59 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 59 G C 1.518 176.438 174.900 0.033 0.000 1.115 59 G CA 0.924 46.042 45.100 0.030 0.000 0.757 59 G HN 0.676 nan 8.290 nan 0.000 0.560 60 Y N 0.441 120.801 120.300 0.100 0.000 2.421 60 Y HA 0.146 4.696 4.550 0.000 0.000 0.292 60 Y C 1.783 177.831 175.900 0.248 0.000 1.136 60 Y CA 0.894 59.090 58.100 0.161 0.000 1.255 60 Y CB -0.464 38.103 38.460 0.178 0.000 0.991 60 Y HN 0.288 nan 8.280 nan 0.000 0.552 61 F N -1.679 118.017 119.950 -0.425 0.000 2.856 61 F HA 0.457 4.984 4.527 0.000 0.000 0.338 61 F C 1.165 176.877 175.800 -0.148 0.000 1.100 61 F CA -0.470 57.367 58.000 -0.273 0.000 1.150 61 F CB -0.053 38.704 39.000 -0.406 0.000 1.101 61 F HN -0.049 nan 8.300 nan 0.000 0.548 62 Q N 1.349 120.740 119.800 -0.680 0.000 2.280 62 Q HA 0.398 4.738 4.340 0.000 0.000 0.228 62 Q C 1.235 177.100 176.000 -0.226 0.000 0.857 62 Q CA 0.242 55.723 55.803 -0.536 0.000 0.939 62 Q CB 1.319 29.645 28.738 -0.687 0.000 1.114 62 Q HN 0.586 nan 8.270 nan 0.000 0.514 63 G N 2.336 111.051 108.800 -0.142 0.000 2.601 63 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 63 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 63 G C -2.586 172.277 174.900 -0.062 0.000 1.294 63 G CA -0.751 44.309 45.100 -0.066 0.000 0.912 63 G HN 0.122 nan 8.290 nan 0.000 0.574 64 P HA 0.401 nan 4.420 nan 0.000 0.273 64 P C 0.053 177.323 177.300 -0.049 0.000 1.428 64 P CA 0.335 63.412 63.100 -0.039 0.000 0.995 64 P CB 0.983 32.667 31.700 -0.028 0.000 1.286 65 T N 2.340 116.858 114.554 -0.060 0.000 2.899 65 T HA 0.229 4.579 4.350 0.000 0.000 0.284 65 T C 0.104 174.784 174.700 -0.034 0.000 1.004 65 T CA -0.226 61.845 62.100 -0.049 0.000 1.043 65 T CB 0.129 68.966 68.868 -0.051 0.000 1.013 65 T HN 0.160 nan 8.240 nan 0.000 0.518 66 T N 3.178 117.737 114.554 0.008 0.000 2.831 66 T HA 0.397 4.747 4.350 0.000 0.000 0.291 66 T C 1.417 176.170 174.700 0.088 0.000 0.981 66 T CA 0.915 63.035 62.100 0.034 0.000 1.174 66 T CB -0.080 68.815 68.868 0.046 0.000 0.929 66 T HN 1.072 nan 8.240 nan 0.000 0.532 67 G N 2.813 111.634 108.800 0.036 0.000 2.254 67 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 67 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 67 G C 0.561 175.323 174.900 -0.231 0.000 1.003 67 G CA -0.069 45.056 45.100 0.042 0.000 0.622 67 G HN 0.653 nan 8.290 nan 0.000 0.507 68 L N 0.628 121.691 121.223 -0.267 0.000 3.014 68 L HA 0.354 4.694 4.340 0.000 0.000 0.263 68 L C 1.881 178.665 176.870 -0.143 0.000 1.207 68 L CA 0.133 54.791 54.840 -0.304 0.000 1.017 68 L CB 0.516 42.364 42.059 -0.352 0.000 1.360 68 L HN 0.132 nan 8.230 nan 0.000 0.560 69 E N 0.710 120.849 120.200 -0.101 0.000 2.110 69 E HA -0.070 4.280 4.350 0.000 0.000 0.193 69 E C 0.479 177.046 176.600 -0.055 0.000 0.988 69 E CA 1.009 57.372 56.400 -0.061 0.000 0.804 69 E CB 0.134 29.807 29.700 -0.045 0.000 0.745 69 E HN 0.108 nan 8.360 nan 0.000 0.458 70 R N 0.732 121.188 120.500 -0.074 0.000 2.547 70 R HA 0.205 4.546 4.340 0.000 0.000 0.280 70 R C 0.382 176.624 176.300 -0.097 0.000 1.630 70 R CA -0.204 55.857 56.100 -0.065 0.000 1.470 70 R CB 0.455 30.721 30.300 -0.056 0.000 1.178 70 R HN 0.094 nan 8.270 nan 0.000 0.591 71 I N 1.315 121.834 120.570 -0.085 0.000 2.248 71 I HA -0.307 3.863 4.170 0.000 0.000 0.248 71 I C 1.866 177.907 176.117 -0.128 0.000 1.107 71 I CA 1.680 62.908 61.300 -0.119 0.000 1.373 71 I CB -0.521 37.484 38.000 0.009 0.000 1.055 71 I HN 0.445 nan 8.210 nan 0.000 0.418 72 D N 0.695 121.061 120.400 -0.057 0.000 2.219 72 D HA -0.171 4.469 4.640 0.000 0.000 0.205 72 D C 2.009 178.255 176.300 -0.090 0.000 0.970 72 D CA 1.247 55.221 54.000 -0.043 0.000 0.851 72 D CB -0.266 40.531 40.800 -0.004 0.000 0.943 72 D HN 0.405 nan 8.370 nan 0.000 0.488 73 I N -0.449 120.059 120.570 -0.103 0.000 3.136 73 I HA -0.003 4.167 4.170 0.000 0.000 0.262 73 I C 2.046 178.079 176.117 -0.141 0.000 1.132 73 I CA 0.139 61.378 61.300 -0.102 0.000 1.450 73 I CB -0.048 37.910 38.000 -0.071 0.000 1.315 73 I HN -0.133 nan 8.210 nan 0.000 0.460 74 N N 0.671 119.280 118.700 -0.153 0.000 2.250 74 N HA -0.007 4.733 4.740 0.000 0.000 0.181 74 N C 1.588 176.962 175.510 -0.227 0.000 1.017 74 N CA 1.206 54.163 53.050 -0.155 0.000 0.866 74 N CB 0.326 38.733 38.487 -0.134 0.000 0.985 74 N HN 0.110 nan 8.380 nan 0.000 0.429 75 I N -0.202 120.160 120.570 -0.347 0.000 3.339 75 I HA 0.215 4.385 4.170 0.000 0.000 0.285 75 I C 2.073 177.636 176.117 -0.923 0.000 1.201 75 I CA 0.372 61.356 61.300 -0.526 0.000 1.434 75 I CB -1.459 36.161 38.000 -0.633 0.000 1.152 75 I HN 0.024 nan 8.210 nan 0.000 0.443 76 A N 2.466 124.738 122.820 -0.912 0.000 1.927 76 A HA -0.153 4.167 4.320 0.000 0.000 0.220 76 A C -0.117 176.980 177.584 -0.812 0.000 1.185 76 A CA 2.033 53.360 52.037 -1.184 0.000 0.639 76 A CB -2.074 16.663 19.000 -0.439 0.000 0.820 76 A HN 0.295 nan 8.150 nan 0.000 0.451 77 P HA -0.009 nan 4.420 nan 0.000 0.230 77 P C 0.976 178.204 177.300 -0.121 0.000 1.158 77 P CA 0.597 63.574 63.100 -0.205 0.000 0.769 77 P CB -0.045 31.588 31.700 -0.111 0.000 0.807 78 L N -3.314 117.768 121.223 -0.235 0.000 2.446 78 L HA 0.031 4.371 4.340 0.000 0.000 0.219 78 L C 1.857 178.787 176.870 0.100 0.000 1.116 78 L CA 0.368 55.206 54.840 -0.003 0.000 0.844 78 L CB -0.760 41.280 42.059 -0.030 0.000 0.970 78 L HN -0.102 nan 8.230 nan 0.000 0.457 79 F N 1.691 121.642 119.950 0.001 0.000 2.065 79 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 79 F C 2.654 178.441 175.800 -0.022 0.000 1.112 79 F CA 1.587 59.590 58.000 0.005 0.000 1.212 79 F CB -1.099 37.897 39.000 -0.007 0.000 0.975 79 F HN 0.312 nan 8.300 nan 0.000 0.476 80 E N -0.636 119.610 120.200 0.076 0.000 2.331 80 E HA -0.233 4.118 4.350 0.000 0.000 0.199 80 E C 1.303 177.773 176.600 -0.217 0.000 1.008 80 E CA 1.690 58.017 56.400 -0.122 0.000 0.843 80 E CB -0.675 28.870 29.700 -0.258 0.000 0.761 80 E HN 0.521 nan 8.360 nan 0.000 0.507 81 H N 0.270 119.403 119.070 0.105 0.000 2.551 81 H HA 0.403 4.958 4.556 -0.001 0.000 0.271 81 H C 0.507 175.898 175.328 0.105 0.000 0.984 81 H CA 0.495 56.598 56.048 0.091 0.000 1.164 81 H CB 0.410 30.219 29.762 0.078 0.000 1.437 81 H HN 0.238 nan 8.280 nan 0.000 0.550 82 A N 0.643 123.580 122.820 0.195 0.000 2.282 82 A HA 0.221 4.541 4.320 0.000 0.000 0.319 82 A C 0.609 178.260 177.584 0.113 0.000 1.121 82 A CA -0.574 51.565 52.037 0.170 0.000 0.836 82 A CB 1.092 20.215 19.000 0.204 0.000 1.146 82 A HN 0.000 nan 8.150 nan 0.000 0.494 83 D N -0.582 119.875 120.400 0.094 0.000 2.137 83 D HA 0.061 4.701 4.640 0.000 0.000 0.202 83 D C 0.524 176.834 176.300 0.016 0.000 0.970 83 D CA 2.039 56.069 54.000 0.050 0.000 0.837 83 D CB 0.278 41.112 40.800 0.057 0.000 0.981 83 D HN 0.421 nan 8.370 nan 0.000 0.475 84 V N 0.209 120.134 119.914 0.019 0.000 2.932 84 V HA 0.382 4.502 4.120 0.000 0.000 0.307 84 V C -1.678 174.438 176.094 0.037 0.000 1.147 84 V CA -0.908 61.385 62.300 -0.011 0.000 0.951 84 V CB 2.004 33.776 31.823 -0.084 0.000 1.031 84 V HN -0.094 nan 8.190 nan 0.000 0.426 85 L N 6.069 127.303 121.223 0.020 0.000 2.307 85 L HA 0.652 4.992 4.340 0.000 0.000 0.282 85 L C -0.171 176.653 176.870 -0.077 0.000 1.051 85 L CA -0.454 54.423 54.840 0.063 0.000 0.804 85 L CB 1.645 43.723 42.059 0.032 0.000 1.197 85 L HN 0.801 nan 8.230 nan 0.000 0.431 86 M N 5.171 124.679 119.600 -0.152 0.000 2.134 86 M HA 0.604 5.084 4.480 0.000 0.000 0.310 86 M C -0.795 175.168 176.300 -0.562 0.000 0.966 86 M CA -0.175 54.968 55.300 -0.261 0.000 0.922 86 M CB 1.177 33.697 32.600 -0.133 0.000 1.537 86 M HN 0.935 nan 8.290 nan 0.000 0.424 87 C N 0.308 119.318 119.300 -0.483 0.000 3.272 87 C HA 0.867 5.327 4.460 0.000 0.000 0.363 87 C C 0.260 175.107 174.990 -0.238 0.000 1.514 87 C CA -0.160 58.563 59.018 -0.492 0.000 1.185 87 C CB 1.239 28.493 27.740 -0.811 0.000 1.716 87 C HN 0.952 nan 8.230 nan 0.000 0.440 88 T N -1.195 113.276 114.554 -0.140 0.000 2.847 88 T HA 0.443 4.793 4.350 0.000 0.000 0.279 88 T C 1.105 175.770 174.700 -0.059 0.000 0.984 88 T CA 0.052 62.105 62.100 -0.078 0.000 0.988 88 T CB 0.793 69.658 68.868 -0.005 0.000 1.040 88 T HN 1.138 nan 8.240 nan 0.000 0.528 89 R N 0.246 120.719 120.500 -0.045 0.000 2.189 89 R HA 0.102 4.443 4.340 0.000 0.000 0.223 89 R C 2.188 178.486 176.300 -0.003 0.000 1.092 89 R CA 1.163 57.246 56.100 -0.029 0.000 0.989 89 R CB -1.070 29.213 30.300 -0.028 0.000 0.876 89 R HN 0.702 nan 8.270 nan 0.000 0.457 90 G N 1.971 110.778 108.800 0.012 0.000 2.394 90 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 90 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 90 G C 1.437 176.364 174.900 0.045 0.000 1.176 90 G CA 0.462 45.580 45.100 0.030 0.000 0.786 90 G HN 0.117 nan 8.290 nan 0.000 0.533 91 I N 0.574 121.180 120.570 0.060 0.000 2.226 91 I HA -0.077 4.093 4.170 0.000 0.000 0.245 91 I C 2.672 178.847 176.117 0.097 0.000 1.100 91 I CA 0.702 62.063 61.300 0.102 0.000 1.374 91 I CB -1.094 36.998 38.000 0.153 0.000 1.057 91 I HN 0.122 nan 8.210 nan 0.000 0.413 92 L N 0.959 122.209 121.223 0.045 0.000 1.989 92 L HA -0.180 4.160 4.340 0.000 0.000 0.211 92 L C 2.739 179.623 176.870 0.023 0.000 1.071 92 L CA 1.884 56.735 54.840 0.018 0.000 0.749 92 L CB -0.566 41.475 42.059 -0.030 0.000 0.890 92 L HN 0.099 nan 8.230 nan 0.000 0.431 93 R N -1.028 119.483 120.500 0.018 0.000 2.115 93 R HA -0.083 4.258 4.340 0.000 0.000 0.226 93 R C 2.369 178.688 176.300 0.031 0.000 1.100 93 R CA 1.332 57.443 56.100 0.018 0.000 0.980 93 R CB -0.266 30.041 30.300 0.012 0.000 0.875 93 R HN 0.655 nan 8.270 nan 0.000 0.445 94 S N -0.277 115.449 115.700 0.043 0.000 2.404 94 S HA -0.050 4.420 4.470 0.000 0.000 0.223 94 S C 1.820 176.456 174.600 0.060 0.000 1.040 94 S CA 0.848 59.077 58.200 0.047 0.000 0.957 94 S CB 0.149 63.377 63.200 0.047 0.000 0.826 94 S HN 0.206 nan 8.310 nan 0.000 0.491 95 V N -1.624 118.342 119.914 0.088 0.000 3.382 95 V HA 0.540 4.660 4.120 0.000 0.000 0.296 95 V C -0.005 176.192 176.094 0.171 0.000 1.529 95 V CA -0.494 61.874 62.300 0.113 0.000 1.048 95 V CB 0.278 32.168 31.823 0.112 0.000 0.878 95 V HN 0.238 nan 8.190 nan 0.000 0.442 96 V N 3.928 123.929 119.914 0.145 0.000 2.353 96 V HA 0.409 4.529 4.120 0.000 0.000 0.264 96 V C -2.241 173.885 176.094 0.053 0.000 1.049 96 V CA -1.407 60.953 62.300 0.100 0.000 0.896 96 V CB 0.639 32.431 31.823 -0.052 0.000 1.025 96 V HN 0.356 nan 8.190 nan 0.000 0.475 97 P HA 0.150 nan 4.420 nan 0.000 0.267 97 P C -1.808 175.502 177.300 0.017 0.000 1.209 97 P CA -1.282 61.856 63.100 0.063 0.000 0.763 97 P CB 0.299 32.055 31.700 0.093 0.000 0.816 98 P HA -0.185 nan 4.420 nan 0.000 0.221 98 P C 0.957 178.255 177.300 -0.003 0.000 1.145 98 P CA 1.254 64.349 63.100 -0.008 0.000 0.795 98 P CB -0.201 31.497 31.700 -0.003 0.000 0.775 99 A N -0.400 122.427 122.820 0.012 0.000 2.172 99 A HA -0.071 4.249 4.320 0.000 0.000 0.216 99 A C 2.113 179.708 177.584 0.019 0.000 1.154 99 A CA 1.476 53.522 52.037 0.015 0.000 0.701 99 A CB -1.638 17.375 19.000 0.022 0.000 0.789 99 A HN 0.167 nan 8.150 nan 0.000 0.465 100 T N 0.471 115.037 114.554 0.020 0.000 2.778 100 T HA -0.196 4.154 4.350 0.000 0.000 0.269 100 T C 1.088 175.789 174.700 0.003 0.000 1.050 100 T CA 1.423 63.539 62.100 0.027 0.000 1.137 100 T CB -0.447 68.400 68.868 -0.034 0.000 0.860 100 T HN 0.719 nan 8.240 nan 0.000 0.468 101 N N 0.890 119.582 118.700 -0.014 0.000 2.714 101 N HA -0.164 4.576 4.740 0.000 0.000 0.253 101 N C -0.716 174.785 175.510 -0.015 0.000 1.024 101 N CA 0.401 53.444 53.050 -0.012 0.000 0.726 101 N CB -0.699 37.788 38.487 -0.000 0.000 0.908 101 N HN 0.224 nan 8.380 nan 0.000 0.542 102 R N 0.370 120.849 120.500 -0.034 0.000 2.628 102 R HA 0.622 4.963 4.340 0.000 0.000 0.288 102 R C -2.426 173.846 176.300 -0.046 0.000 0.980 102 R CA -1.954 54.127 56.100 -0.032 0.000 0.891 102 R CB 1.026 31.307 30.300 -0.032 0.000 1.188 102 R HN 0.035 nan 8.270 nan 0.000 0.450 103 P HA 0.031 nan 4.420 nan 0.000 0.265 103 P C -0.897 176.365 177.300 -0.062 0.000 1.193 103 P CA -0.269 62.804 63.100 -0.046 0.000 0.765 103 P CB 0.590 32.261 31.700 -0.048 0.000 0.823 104 V N 1.621 121.493 119.914 -0.070 0.000 2.604 104 V HA 0.557 4.677 4.120 0.000 0.000 0.305 104 V C -0.586 175.455 176.094 -0.089 0.000 1.043 104 V CA -0.874 61.373 62.300 -0.089 0.000 0.888 104 V CB 2.174 33.934 31.823 -0.104 0.000 0.995 104 V HN 0.164 nan 8.190 nan 0.000 0.429 105 V N 6.421 126.273 119.914 -0.104 0.000 2.370 105 V HA 0.431 4.551 4.120 0.000 0.000 0.279 105 V C 0.157 176.179 176.094 -0.121 0.000 1.029 105 V CA -0.410 61.830 62.300 -0.100 0.000 0.870 105 V CB 1.253 33.017 31.823 -0.098 0.000 0.984 105 V HN 0.833 nan 8.190 nan 0.000 0.451 106 L N 4.899 126.057 121.223 -0.108 0.000 2.305 106 L HA 0.501 4.842 4.340 0.000 0.000 0.281 106 L C 0.616 177.404 176.870 -0.137 0.000 1.085 106 L CA -0.653 54.114 54.840 -0.121 0.000 0.813 106 L CB 1.019 43.020 42.059 -0.097 0.000 1.157 106 L HN 0.598 nan 8.230 nan 0.000 0.436 107 R N 3.545 123.943 120.500 -0.169 0.000 2.446 107 R HA 0.143 4.483 4.340 0.000 0.000 0.314 107 R C 0.139 176.309 176.300 -0.217 0.000 1.003 107 R CA 0.530 56.494 56.100 -0.226 0.000 1.018 107 R CB 0.580 30.704 30.300 -0.292 0.000 0.945 107 R HN 0.683 nan 8.270 nan 0.000 0.419 108 A N 3.363 126.062 122.820 -0.202 0.000 2.564 108 A HA 0.274 4.594 4.320 0.000 0.000 0.279 108 A C -0.410 177.083 177.584 -0.152 0.000 1.232 108 A CA 0.152 52.099 52.037 -0.150 0.000 0.950 108 A CB -0.106 18.832 19.000 -0.103 0.000 1.138 108 A HN 0.783 nan 8.150 nan 0.000 0.526 109 S N -1.870 113.689 115.700 -0.236 0.000 2.632 109 S HA 0.944 5.414 4.470 0.000 0.000 0.289 109 S C -0.004 174.459 174.600 -0.229 0.000 1.115 109 S CA -0.153 57.942 58.200 -0.175 0.000 0.889 109 S CB 1.923 65.052 63.200 -0.118 0.000 1.116 109 S HN 1.554 nan 8.310 nan 0.000 0.486 110 G N -0.491 108.299 108.800 -0.017 0.000 2.360 110 G HA2 0.614 4.574 3.960 0.000 0.000 0.276 110 G HA3 0.614 4.574 3.960 0.000 0.000 0.276 110 G C 0.065 175.045 174.900 0.133 0.000 1.256 110 G CA 0.295 45.493 45.100 0.164 0.000 0.890 110 G HN 2.134 nan 8.290 nan 0.000 0.486 111 A N -1.020 121.887 122.820 0.144 0.000 2.952 111 A HA -0.123 4.198 4.320 0.000 0.000 0.252 111 A C 0.549 178.164 177.584 0.052 0.000 1.323 111 A CA 2.044 54.127 52.037 0.076 0.000 0.957 111 A CB -2.536 16.479 19.000 0.025 0.000 1.130 111 A HN 2.435 nan 8.150 nan 0.000 0.799 112 N N 0.097 118.855 118.700 0.098 0.000 2.483 112 N HA 0.808 5.548 4.740 0.000 0.000 0.285 112 N C -0.257 175.334 175.510 0.134 0.000 1.210 112 N CA 0.079 53.163 53.050 0.057 0.000 0.931 112 N CB 1.482 39.961 38.487 -0.013 0.000 1.220 112 N HN 1.252 nan 8.380 nan 0.000 0.542 113 S N -1.996 113.780 115.700 0.127 0.000 2.625 113 S HA 0.347 4.817 4.470 0.000 0.000 0.271 113 S C 0.909 175.626 174.600 0.196 0.000 1.161 113 S CA -0.811 57.501 58.200 0.187 0.000 0.820 113 S CB 0.105 63.367 63.200 0.103 0.000 1.137 113 S HN 0.646 nan 8.310 nan 0.000 0.470 114 I N -0.793 119.889 120.570 0.187 0.000 2.916 114 I HA 0.087 4.257 4.170 0.000 0.000 0.267 114 I C 1.236 177.402 176.117 0.081 0.000 1.263 114 I CA 0.985 62.370 61.300 0.143 0.000 1.471 114 I CB -0.609 37.431 38.000 0.065 0.000 1.089 114 I HN 0.530 nan 8.210 nan 0.000 0.468 115 L N 1.021 122.281 121.223 0.063 0.000 2.591 115 L HA 0.371 4.711 4.340 0.000 0.000 0.228 115 L C 1.142 178.036 176.870 0.041 0.000 1.133 115 L CA 0.108 54.974 54.840 0.043 0.000 0.880 115 L CB -0.376 41.703 42.059 0.033 0.000 1.033 115 L HN 0.455 nan 8.230 nan 0.000 0.450 116 A N -0.477 122.371 122.820 0.046 0.000 2.566 116 A HA 0.487 4.807 4.320 0.000 0.000 0.291 116 A C -0.928 176.675 177.584 0.031 0.000 1.278 116 A CA -0.499 51.559 52.037 0.035 0.000 0.711 116 A CB 0.767 19.783 19.000 0.026 0.000 1.332 116 A HN 0.011 nan 8.150 nan 0.000 0.478 117 E N -0.324 119.896 120.200 0.034 0.000 2.417 117 E HA 0.164 4.514 4.350 0.000 0.000 0.261 117 E C 0.427 177.005 176.600 -0.036 0.000 1.000 117 E CA -0.016 56.405 56.400 0.035 0.000 0.919 117 E CB 0.560 30.345 29.700 0.141 0.000 0.955 117 E HN 0.550 nan 8.360 nan 0.000 0.455 118 L N 3.893 125.061 121.223 -0.092 0.000 2.156 118 L HA -0.076 4.264 4.340 0.000 0.000 0.208 118 L C 1.875 178.462 176.870 -0.472 0.000 1.095 118 L CA 2.068 56.786 54.840 -0.203 0.000 0.770 118 L CB -0.392 41.574 42.059 -0.155 0.000 0.914 118 L HN 0.717 nan 8.230 nan 0.000 0.439 119 S N -1.687 113.669 115.700 -0.574 0.000 2.603 119 S HA -0.005 4.465 4.470 0.000 0.000 0.220 119 S C 1.166 175.572 174.600 -0.323 0.000 0.967 119 S CA 0.021 57.630 58.200 -0.984 0.000 0.920 119 S CB -0.827 61.973 63.200 -0.668 0.000 0.773 119 S HN 0.436 nan 8.310 nan 0.000 0.529 120 N N 3.055 121.592 118.700 -0.271 0.000 3.103 120 N HA 0.142 4.882 4.740 0.000 0.000 0.305 120 N C -0.716 174.639 175.510 -0.258 0.000 1.232 120 N CA 0.137 52.881 53.050 -0.509 0.000 1.190 120 N CB -0.375 37.748 38.487 -0.608 0.000 1.461 120 N HN 0.568 nan 8.380 nan 0.000 0.538 121 E N -0.003 120.130 120.200 -0.111 0.000 2.214 121 E HA 0.660 5.010 4.350 0.000 0.000 0.274 121 E C -0.811 175.781 176.600 -0.014 0.000 0.977 121 E CA -0.892 55.510 56.400 0.004 0.000 0.827 121 E CB 1.543 31.329 29.700 0.143 0.000 1.130 121 E HN 0.430 nan 8.360 nan 0.000 0.394 122 A N 1.784 124.599 122.820 -0.009 0.000 2.387 122 A HA 0.513 4.833 4.320 0.000 0.000 0.303 122 A C -0.617 176.958 177.584 -0.014 0.000 1.145 122 A CA -0.691 51.338 52.037 -0.014 0.000 0.801 122 A CB 1.051 20.038 19.000 -0.022 0.000 1.342 122 A HN 0.397 nan 8.150 nan 0.000 0.440 123 V N 0.828 120.730 119.914 -0.021 0.000 2.599 123 V HA 0.280 4.400 4.120 0.000 0.000 0.300 123 V C 1.240 177.315 176.094 -0.033 0.000 1.034 123 V CA 1.165 63.445 62.300 -0.033 0.000 1.115 123 V CB 0.780 32.585 31.823 -0.030 0.000 0.934 123 V HN 1.145 nan 8.190 nan 0.000 0.485 124 A N 5.730 128.520 122.820 -0.049 0.000 2.390 124 A HA 0.614 4.934 4.320 0.000 0.000 0.232 124 A C 0.029 177.589 177.584 -0.039 0.000 1.233 124 A CA 0.107 52.119 52.037 -0.041 0.000 0.907 124 A CB -0.000 18.967 19.000 -0.055 0.000 0.967 124 A HN 0.939 nan 8.150 nan 0.000 0.512 125 L N -3.114 118.083 121.223 -0.043 0.000 2.556 125 L HA 0.704 5.045 4.340 0.000 0.000 0.257 125 L C -0.447 176.404 176.870 -0.032 0.000 0.955 125 L CA -0.927 53.891 54.840 -0.036 0.000 0.850 125 L CB 0.904 42.937 42.059 -0.043 0.000 1.398 125 L HN 0.090 nan 8.230 nan 0.000 0.412 126 S N 1.430 117.116 115.700 -0.024 0.000 2.584 126 S HA 0.434 4.905 4.470 0.000 0.000 0.273 126 S C 1.045 175.632 174.600 -0.022 0.000 1.311 126 S CA -0.254 57.934 58.200 -0.020 0.000 1.034 126 S CB 1.065 64.257 63.200 -0.015 0.000 0.939 126 S HN 0.899 nan 8.310 nan 0.000 0.513 127 M N 1.652 121.240 119.600 -0.021 0.000 2.202 127 M HA -0.091 4.389 4.480 0.000 0.000 0.262 127 M C 1.476 177.766 176.300 -0.016 0.000 1.063 127 M CA 1.909 57.197 55.300 -0.020 0.000 1.097 127 M CB -1.331 31.259 32.600 -0.017 0.000 1.382 127 M HN 0.987 nan 8.290 nan 0.000 0.413 128 D N -0.430 119.962 120.400 -0.013 0.000 2.157 128 D HA -0.260 4.380 4.640 0.000 0.000 0.191 128 D C 1.606 177.899 176.300 -0.012 0.000 1.004 128 D CA 2.087 56.081 54.000 -0.011 0.000 0.854 128 D CB -0.217 40.578 40.800 -0.009 0.000 0.936 128 D HN 0.541 nan 8.370 nan 0.000 0.446 129 D N -1.369 119.022 120.400 -0.015 0.000 2.213 129 D HA 0.140 4.780 4.640 0.000 0.000 0.205 129 D C 1.926 178.214 176.300 -0.020 0.000 0.961 129 D CA 1.074 55.065 54.000 -0.016 0.000 0.853 129 D CB -0.264 40.526 40.800 -0.016 0.000 0.967 129 D HN 0.255 nan 8.370 nan 0.000 0.496 130 A N 0.016 122.822 122.820 -0.024 0.000 1.908 130 A HA -0.144 4.176 4.320 0.000 0.000 0.218 130 A C 2.425 179.996 177.584 -0.022 0.000 1.181 130 A CA 1.550 53.569 52.037 -0.029 0.000 0.627 130 A CB -0.839 18.142 19.000 -0.032 0.000 0.818 130 A HN 0.191 nan 8.150 nan 0.000 0.445 131 V N -0.124 119.780 119.914 -0.016 0.000 2.295 131 V HA -0.248 3.872 4.120 0.000 0.000 0.246 131 V C 2.628 178.717 176.094 -0.009 0.000 1.049 131 V CA 2.246 64.540 62.300 -0.010 0.000 1.024 131 V CB -0.778 31.041 31.823 -0.006 0.000 0.648 131 V HN 0.674 nan 8.190 nan 0.000 0.447 132 R N -0.249 120.244 120.500 -0.010 0.000 2.127 132 R HA -0.132 4.208 4.340 0.000 0.000 0.238 132 R C 1.965 178.259 176.300 -0.011 0.000 1.134 132 R CA 1.526 57.620 56.100 -0.009 0.000 0.975 132 R CB -0.198 30.097 30.300 -0.009 0.000 0.865 132 R HN 0.460 nan 8.270 nan 0.000 0.447 133 L N 0.496 121.710 121.223 -0.016 0.000 2.591 133 L HA 0.052 4.392 4.340 0.000 0.000 0.228 133 L C 0.330 177.187 176.870 -0.022 0.000 1.133 133 L CA -0.019 54.809 54.840 -0.021 0.000 0.880 133 L CB -0.156 41.886 42.059 -0.028 0.000 1.033 133 L HN 0.326 nan 8.230 nan 0.000 0.450 134 N N 0.226 118.917 118.700 -0.016 0.000 2.758 134 N HA -0.176 4.564 4.740 0.000 0.000 0.248 134 N C -0.105 175.393 175.510 -0.020 0.000 1.076 134 N CA 0.648 53.690 53.050 -0.012 0.000 0.696 134 N CB -1.082 37.400 38.487 -0.009 0.000 0.979 134 N HN 0.239 nan 8.380 nan 0.000 0.550 135 S N -0.817 114.867 115.700 -0.027 0.000 2.589 135 S HA 0.132 4.602 4.470 0.000 0.000 0.265 135 S C 1.478 176.062 174.600 -0.027 0.000 1.342 135 S CA -0.046 58.132 58.200 -0.036 0.000 1.005 135 S CB 1.220 64.394 63.200 -0.042 0.000 0.909 135 S HN 0.466 nan 8.310 nan 0.000 0.555 136 C N 0.640 119.920 119.300 -0.034 0.000 2.791 136 C HA 0.662 5.122 4.460 0.000 0.000 0.288 136 C C 1.144 176.120 174.990 -0.023 0.000 1.271 136 C CA 0.231 59.233 59.018 -0.026 0.000 1.726 136 C CB -1.270 26.449 27.740 -0.034 0.000 2.145 136 C HN 0.920 nan 8.230 nan 0.000 0.572 137 A N -0.032 122.768 122.820 -0.035 0.000 2.599 137 A HA 0.703 5.023 4.320 0.000 0.000 0.290 137 A C -1.221 176.335 177.584 -0.047 0.000 1.101 137 A CA -0.170 51.849 52.037 -0.031 0.000 0.674 137 A CB 0.679 19.665 19.000 -0.023 0.000 1.277 137 A HN 0.603 nan 8.150 nan 0.000 0.419 138 V N -2.353 117.534 119.914 -0.046 0.000 2.823 138 V HA 1.000 5.121 4.120 0.000 0.000 0.312 138 V C -0.021 176.033 176.094 -0.067 0.000 1.072 138 V CA -0.311 61.952 62.300 -0.062 0.000 0.937 138 V CB 1.202 32.991 31.823 -0.057 0.000 1.013 138 V HN 2.278 nan 8.190 nan 0.000 0.430 139 A N 2.286 125.052 122.820 -0.090 0.000 2.386 139 A HA 1.075 5.395 4.320 0.000 0.000 0.311 139 A C -0.192 177.322 177.584 -0.117 0.000 1.068 139 A CA -0.179 51.800 52.037 -0.096 0.000 0.743 139 A CB 1.681 20.619 19.000 -0.105 0.000 1.258 139 A HN 2.488 nan 8.150 nan 0.000 0.429 140 A N 1.336 124.094 122.820 -0.103 0.000 2.594 140 A HA 0.694 5.014 4.320 0.000 0.000 0.295 140 A C -1.223 176.295 177.584 -0.109 0.000 1.071 140 A CA -0.636 51.335 52.037 -0.110 0.000 0.685 140 A CB 1.153 20.103 19.000 -0.083 0.000 1.285 140 A HN 0.715 nan 8.150 nan 0.000 0.405 141 Q N 0.572 120.298 119.800 -0.122 0.000 2.288 141 Q HA 0.385 4.725 4.340 0.000 0.000 0.254 141 Q C -0.459 175.392 176.000 -0.249 0.000 0.932 141 Q CA -0.208 55.447 55.803 -0.246 0.000 0.902 141 Q CB 1.873 30.374 28.738 -0.395 0.000 1.203 141 Q HN 0.655 nan 8.270 nan 0.000 0.415 142 V N 4.009 123.762 119.914 -0.268 0.000 2.483 142 V HA 0.308 4.428 4.120 0.000 0.000 0.295 142 V C -1.359 174.591 176.094 -0.240 0.000 1.035 142 V CA -0.445 61.766 62.300 -0.149 0.000 0.896 142 V CB 0.787 32.574 31.823 -0.059 0.000 0.986 142 V HN 0.710 nan 8.190 nan 0.000 0.447 143 Y N 6.567 126.927 120.300 0.100 0.000 2.553 143 Y HA 0.464 5.014 4.550 0.000 0.000 0.369 143 Y C 0.460 176.446 175.900 0.144 0.000 0.964 143 Y CA -1.044 57.138 58.100 0.135 0.000 1.156 143 Y CB 0.311 38.843 38.460 0.120 0.000 1.218 143 Y HN 0.385 nan 8.280 nan 0.000 0.630 144 I N 1.214 121.928 120.570 0.240 0.000 2.826 144 I HA -0.025 4.145 4.170 0.000 0.000 0.295 144 I C 1.478 177.771 176.117 0.294 0.000 1.213 144 I CA 1.179 62.595 61.300 0.193 0.000 1.436 144 I CB -0.170 37.854 38.000 0.040 0.000 1.348 144 I HN 0.822 nan 8.210 nan 0.000 0.570 145 G N 4.511 113.432 108.800 0.202 0.000 2.225 145 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 145 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 145 G C 0.564 175.525 174.900 0.102 0.000 0.988 145 G CA 0.399 45.594 45.100 0.158 0.000 0.625 145 G HN 0.598 nan 8.290 nan 0.000 0.527 146 S N -0.637 115.143 115.700 0.133 0.000 2.681 146 S HA 0.472 4.942 4.470 0.000 0.000 0.270 146 S C 1.262 175.859 174.600 -0.006 0.000 1.209 146 S CA 0.305 58.544 58.200 0.066 0.000 0.988 146 S CB 1.726 64.976 63.200 0.083 0.000 1.006 146 S HN 0.413 nan 8.310 nan 0.000 0.558 147 E N -0.257 119.887 120.200 -0.093 0.000 2.085 147 E HA -0.184 4.166 4.350 0.000 0.000 0.194 147 E C -0.107 176.246 176.600 -0.412 0.000 0.994 147 E CA 1.477 57.711 56.400 -0.278 0.000 0.801 147 E CB -0.060 29.404 29.700 -0.394 0.000 0.743 147 E HN 0.689 nan 8.360 nan 0.000 0.453 148 Y N 0.590 120.891 120.300 0.002 0.000 2.811 148 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 148 Y C 1.450 177.410 175.900 0.099 0.000 1.081 148 Y CA -0.155 57.969 58.100 0.040 0.000 1.408 148 Y CB 0.033 38.492 38.460 -0.000 0.000 1.235 148 Y HN 0.144 nan 8.280 nan 0.000 0.529 149 E N 0.231 120.544 120.200 0.189 0.000 2.049 149 E HA -0.367 3.983 4.350 0.000 0.000 0.198 149 E C 1.722 178.444 176.600 0.203 0.000 1.007 149 E CA 2.050 58.573 56.400 0.205 0.000 0.809 149 E CB -0.065 29.727 29.700 0.152 0.000 0.749 149 E HN 0.688 nan 8.360 nan 0.000 0.450 150 H N 0.165 119.293 119.070 0.097 0.000 2.289 150 H HA -0.184 4.372 4.556 0.000 0.000 0.296 150 H C 2.190 177.577 175.328 0.098 0.000 1.091 150 H CA 2.523 58.619 56.048 0.080 0.000 1.274 150 H CB -0.298 29.500 29.762 0.060 0.000 1.364 150 H HN 0.132 nan 8.280 nan 0.000 0.490 151 Q N 0.402 120.290 119.800 0.146 0.000 2.096 151 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 151 Q C 2.600 178.623 176.000 0.039 0.000 0.982 151 Q CA 2.208 58.050 55.803 0.066 0.000 0.850 151 Q CB -0.620 28.214 28.738 0.159 0.000 0.901 151 Q HN 0.611 nan 8.270 nan 0.000 0.422 152 S N -0.717 115.054 115.700 0.119 0.000 2.382 152 S HA -0.133 4.337 4.470 0.000 0.000 0.228 152 S C 1.997 176.620 174.600 0.038 0.000 1.027 152 S CA 1.281 59.556 58.200 0.126 0.000 0.991 152 S CB -0.641 62.721 63.200 0.269 0.000 0.823 152 S HN 0.472 nan 8.310 nan 0.000 0.469 153 I N 1.763 122.338 120.570 0.008 0.000 2.252 153 I HA -0.153 4.017 4.170 0.000 0.000 0.245 153 I C 2.711 178.785 176.117 -0.072 0.000 1.102 153 I CA 1.314 62.593 61.300 -0.034 0.000 1.385 153 I CB -0.370 37.609 38.000 -0.035 0.000 1.064 153 I HN 0.277 nan 8.210 nan 0.000 0.414 154 K N 0.802 121.125 120.400 -0.129 0.000 2.103 154 K HA -0.191 4.129 4.320 0.000 0.000 0.207 154 K C 1.882 178.444 176.600 -0.063 0.000 1.048 154 K CA 1.539 57.754 56.287 -0.121 0.000 0.930 154 K CB -0.332 32.066 32.500 -0.171 0.000 0.716 154 K HN 0.303 nan 8.250 nan 0.000 0.444 155 N N 1.071 119.746 118.700 -0.041 0.000 2.104 155 N HA -0.157 4.583 4.740 0.000 0.000 0.190 155 N C 1.686 177.176 175.510 -0.034 0.000 1.024 155 N CA 1.076 54.109 53.050 -0.028 0.000 0.853 155 N CB -0.211 38.269 38.487 -0.013 0.000 1.008 155 N HN 0.108 nan 8.380 nan 0.000 0.424 156 I N 1.123 121.672 120.570 -0.035 0.000 2.252 156 I HA -0.141 4.029 4.170 0.000 0.000 0.245 156 I C 2.221 178.317 176.117 -0.034 0.000 1.102 156 I CA 0.653 61.932 61.300 -0.036 0.000 1.385 156 I CB -0.949 37.030 38.000 -0.035 0.000 1.064 156 I HN 0.073 nan 8.210 nan 0.000 0.414 157 I N 0.397 120.945 120.570 -0.037 0.000 2.208 157 I HA -0.353 3.817 4.170 0.000 0.000 0.245 157 I C 2.713 178.812 176.117 -0.029 0.000 1.097 157 I CA 1.421 62.701 61.300 -0.033 0.000 1.363 157 I CB -0.292 37.684 38.000 -0.040 0.000 1.051 157 I HN 0.355 nan 8.210 nan 0.000 0.413 158 Q N 0.809 120.590 119.800 -0.031 0.000 2.119 158 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 158 Q C 2.335 178.320 176.000 -0.024 0.000 0.972 158 Q CA 1.375 57.162 55.803 -0.025 0.000 0.847 158 Q CB 0.073 28.796 28.738 -0.025 0.000 0.903 158 Q HN 0.517 nan 8.270 nan 0.000 0.433 159 L N -0.351 120.855 121.223 -0.028 0.000 2.072 159 L HA -0.129 4.211 4.340 0.000 0.000 0.205 159 L C 2.383 179.238 176.870 -0.024 0.000 1.079 159 L CA 0.491 55.314 54.840 -0.029 0.000 0.752 159 L CB -0.256 41.782 42.059 -0.036 0.000 0.906 159 L HN 0.103 nan 8.230 nan 0.000 0.436 160 V N -0.168 119.731 119.914 -0.024 0.000 2.287 160 V HA -0.321 3.799 4.120 0.000 0.000 0.248 160 V C 2.146 178.230 176.094 -0.017 0.000 1.053 160 V CA 1.971 64.259 62.300 -0.020 0.000 1.027 160 V CB -0.557 31.254 31.823 -0.020 0.000 0.646 160 V HN 0.425 nan 8.190 nan 0.000 0.447 161 D N 0.496 120.886 120.400 -0.017 0.000 2.116 161 D HA -0.179 4.461 4.640 0.000 0.000 0.193 161 D C 2.175 178.468 176.300 -0.012 0.000 0.998 161 D CA 1.957 55.949 54.000 -0.014 0.000 0.836 161 D CB -0.368 40.424 40.800 -0.013 0.000 0.951 161 D HN 0.466 nan 8.370 nan 0.000 0.449 162 A N 0.338 123.149 122.820 -0.014 0.000 1.968 162 A HA 0.099 4.419 4.320 0.000 0.000 0.217 162 A C 2.338 179.915 177.584 -0.012 0.000 1.169 162 A CA 1.758 53.787 52.037 -0.013 0.000 0.638 162 A CB -0.826 18.165 19.000 -0.015 0.000 0.812 162 A HN 0.295 nan 8.150 nan 0.000 0.446 163 G N -0.607 108.185 108.800 -0.014 0.000 2.418 163 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 163 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 163 G C 1.474 176.369 174.900 -0.009 0.000 1.158 163 G CA 1.231 46.323 45.100 -0.013 0.000 0.771 163 G HN 0.329 nan 8.290 nan 0.000 0.545 164 M N 0.641 120.236 119.600 -0.009 0.000 2.213 164 M HA 0.017 4.497 4.480 0.000 0.000 0.263 164 M C 2.275 178.573 176.300 -0.004 0.000 1.062 164 M CA 0.957 56.253 55.300 -0.007 0.000 1.105 164 M CB -0.756 31.839 32.600 -0.008 0.000 1.385 164 M HN 0.230 nan 8.290 nan 0.000 0.417 165 K N -0.740 119.657 120.400 -0.004 0.000 2.360 165 K HA -0.047 4.273 4.320 0.000 0.000 0.201 165 K C 1.597 178.197 176.600 0.000 0.000 1.046 165 K CA 0.787 57.072 56.287 -0.003 0.000 0.945 165 K CB 0.258 32.756 32.500 -0.004 0.000 0.750 165 K HN 0.179 nan 8.250 nan 0.000 0.464 166 V N -1.032 118.883 119.914 0.001 0.000 3.411 166 V HA 0.125 4.245 4.120 0.000 0.000 0.287 166 V C 0.667 176.767 176.094 0.010 0.000 1.543 166 V CA 0.621 62.923 62.300 0.004 0.000 1.028 166 V CB 1.185 33.008 31.823 -0.001 0.000 0.840 166 V HN 0.466 nan 8.190 nan 0.000 0.435 167 G N 1.289 110.094 108.800 0.008 0.000 2.136 167 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 167 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 167 G C -0.020 174.881 174.900 0.003 0.000 0.989 167 G CA 0.495 45.601 45.100 0.010 0.000 0.682 167 G HN 0.425 nan 8.290 nan 0.000 0.522 168 M N 1.908 121.507 119.600 -0.002 0.000 2.063 168 M HA 0.591 5.071 4.480 0.000 0.000 0.348 168 M C -2.244 174.051 176.300 -0.008 0.000 1.180 168 M CA -2.702 52.594 55.300 -0.006 0.000 1.059 168 M CB 1.089 33.683 32.600 -0.010 0.000 1.544 168 M HN -0.049 nan 8.290 nan 0.000 0.447 169 P HA 0.196 nan 4.420 nan 0.000 0.269 169 P C -1.063 176.235 177.300 -0.004 0.000 1.209 169 P CA -0.167 62.935 63.100 0.004 0.000 0.776 169 P CB 0.473 32.188 31.700 0.025 0.000 0.876 170 T N 3.107 117.658 114.554 -0.006 0.000 2.797 170 T HA 0.520 4.870 4.350 0.000 0.000 0.279 170 T C -0.111 174.583 174.700 -0.010 0.000 0.991 170 T CA -0.405 61.686 62.100 -0.016 0.000 0.979 170 T CB 0.592 69.446 68.868 -0.023 0.000 0.943 170 T HN 0.351 nan 8.240 nan 0.000 0.444 171 M N 3.507 123.094 119.600 -0.020 0.000 2.129 171 M HA 0.672 5.152 4.480 0.000 0.000 0.348 171 M C -0.568 175.708 176.300 -0.041 0.000 1.116 171 M CA -0.682 54.606 55.300 -0.020 0.000 1.022 171 M CB 0.555 33.142 32.600 -0.021 0.000 1.599 171 M HN 0.686 nan 8.290 nan 0.000 0.449 172 A N 5.046 127.843 122.820 -0.039 0.000 2.290 172 A HA 0.690 5.010 4.320 0.000 0.000 0.310 172 A C -0.999 176.548 177.584 -0.062 0.000 1.202 172 A CA -0.634 51.371 52.037 -0.054 0.000 0.837 172 A CB 0.824 19.797 19.000 -0.046 0.000 1.139 172 A HN 0.665 nan 8.150 nan 0.000 0.509 173 V N 2.455 122.318 119.914 -0.084 0.000 2.417 173 V HA 0.398 4.518 4.120 0.000 0.000 0.291 173 V C 0.634 176.672 176.094 -0.093 0.000 1.024 173 V CA -0.220 62.024 62.300 -0.094 0.000 0.861 173 V CB 1.619 33.381 31.823 -0.101 0.000 0.985 173 V HN 0.994 nan 8.190 nan 0.000 0.436 174 T N 1.601 116.138 114.554 -0.028 0.000 2.987 174 T HA 0.447 4.798 4.350 0.000 0.000 0.288 174 T C 0.566 175.376 174.700 0.183 0.000 0.981 174 T CA -0.163 61.988 62.100 0.085 0.000 1.031 174 T CB 0.213 69.228 68.868 0.244 0.000 0.976 174 T HN 0.865 nan 8.240 nan 0.000 0.612 175 G N 2.349 111.120 108.800 -0.050 0.000 2.476 175 G HA2 0.538 4.498 3.960 0.000 0.000 0.269 175 G HA3 0.538 4.498 3.960 0.000 0.000 0.269 175 G C -0.275 174.792 174.900 0.278 0.000 1.195 175 G CA -0.693 44.417 45.100 0.016 0.000 0.843 175 G HN 0.751 nan 8.290 nan 0.000 0.545 182 R N 4.283 124.637 120.500 -0.243 0.000 4.231 182 R HA 0.353 4.693 4.340 0.000 0.000 0.250 182 R C -0.350 175.928 176.300 -0.036 0.000 1.600 182 R CA -0.378 55.596 56.100 -0.210 0.000 1.523 182 R CB -0.019 30.271 30.300 -0.016 0.000 1.422 182 R HN 0.814 nan 8.270 nan 0.000 0.759 183 D N -1.264 119.078 120.400 -0.097 0.000 2.506 183 D HA -0.032 4.608 4.640 0.000 0.000 0.254 183 D C 0.690 177.075 176.300 0.142 0.000 1.089 183 D CA -0.745 53.287 54.000 0.053 0.000 1.050 183 D CB 0.792 41.602 40.800 0.017 0.000 1.221 183 D HN -0.094 nan 8.370 nan 0.000 0.589 184 Q N 0.360 120.253 119.800 0.154 0.000 2.061 184 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 184 Q C 2.010 178.081 176.000 0.117 0.000 0.984 184 Q CA 1.937 57.841 55.803 0.170 0.000 0.846 184 Q CB -0.115 28.683 28.738 0.099 0.000 0.902 184 Q HN 0.710 nan 8.270 nan 0.000 0.421 185 R N -1.110 119.432 120.500 0.069 0.000 2.148 185 R HA -0.159 4.181 4.340 0.000 0.000 0.227 185 R C 2.215 178.534 176.300 0.031 0.000 1.103 185 R CA 1.405 57.529 56.100 0.040 0.000 0.983 185 R CB -1.001 29.317 30.300 0.030 0.000 0.874 185 R HN 0.293 nan 8.270 nan 0.000 0.451 186 Y N 1.152 121.389 120.300 -0.104 0.000 2.133 186 Y HA -0.100 4.450 4.550 0.000 0.000 0.287 186 Y C 1.622 177.432 175.900 -0.149 0.000 1.134 186 Y CA 1.401 59.388 58.100 -0.189 0.000 1.133 186 Y CB -0.259 37.985 38.460 -0.359 0.000 0.987 186 Y HN -0.087 nan 8.280 nan 0.000 0.502 187 F N -0.135 119.828 119.950 0.022 0.000 2.234 187 F HA -0.155 4.372 4.527 0.001 0.000 0.299 187 F C 2.678 178.398 175.800 -0.135 0.000 1.087 187 F CA 1.462 59.418 58.000 -0.074 0.000 1.340 187 F CB -1.117 37.951 39.000 0.113 0.000 1.031 187 F HN -0.010 nan 8.300 nan 0.000 0.500 188 S N 0.333 116.071 115.700 0.064 0.000 2.359 188 S HA -0.191 4.279 4.470 0.000 0.000 0.224 188 S C 2.074 176.633 174.600 -0.068 0.000 1.035 188 S CA 1.241 59.433 58.200 -0.013 0.000 1.018 188 S CB -0.631 62.561 63.200 -0.013 0.000 0.876 188 S HN 0.301 nan 8.310 nan 0.000 0.448 189 L N 1.779 122.928 121.223 -0.123 0.000 1.970 189 L HA -0.070 4.270 4.340 0.000 0.000 0.212 189 L C 2.372 179.137 176.870 -0.175 0.000 1.071 189 L CA 2.198 56.948 54.840 -0.150 0.000 0.751 189 L CB -1.061 40.891 42.059 -0.179 0.000 0.889 189 L HN 0.245 nan 8.230 nan 0.000 0.432 190 A N -1.180 121.463 122.820 -0.295 0.000 1.902 190 A HA -0.221 4.099 4.320 0.000 0.000 0.217 190 A C 2.338 179.869 177.584 -0.087 0.000 1.181 190 A CA 2.578 54.483 52.037 -0.220 0.000 0.623 190 A CB -1.448 17.361 19.000 -0.319 0.000 0.818 190 A HN 0.659 nan 8.150 nan 0.000 0.443 191 T N -1.783 112.742 114.554 -0.048 0.000 2.708 191 T HA -0.190 4.160 4.350 0.000 0.000 0.266 191 T C 1.990 176.660 174.700 -0.049 0.000 1.037 191 T CA 1.541 63.620 62.100 -0.035 0.000 1.146 191 T CB -0.316 68.533 68.868 -0.032 0.000 0.865 191 T HN 0.380 nan 8.240 nan 0.000 0.435 192 R N 1.496 121.963 120.500 -0.055 0.000 2.073 192 R HA 0.116 4.456 4.340 0.000 0.000 0.234 192 R C 2.399 178.672 176.300 -0.045 0.000 1.134 192 R CA 1.384 57.453 56.100 -0.051 0.000 0.952 192 R CB -1.126 29.144 30.300 -0.050 0.000 0.850 192 R HN 0.580 nan 8.270 nan 0.000 0.433 193 I N 0.449 120.990 120.570 -0.048 0.000 2.118 193 I HA -0.348 3.823 4.170 0.000 0.000 0.241 193 I C 2.354 178.451 176.117 -0.033 0.000 1.070 193 I CA 1.683 62.961 61.300 -0.037 0.000 1.327 193 I CB -0.659 37.319 38.000 -0.037 0.000 1.034 193 I HN 0.355 nan 8.210 nan 0.000 0.405 194 A N 0.706 123.504 122.820 -0.037 0.000 1.917 194 A HA -0.251 4.069 4.320 0.000 0.000 0.219 194 A C 2.513 180.077 177.584 -0.033 0.000 1.182 194 A CA 2.297 54.314 52.037 -0.034 0.000 0.633 194 A CB -0.910 18.068 19.000 -0.037 0.000 0.819 194 A HN 0.504 nan 8.150 nan 0.000 0.448 195 A N -0.811 121.988 122.820 -0.036 0.000 1.930 195 A HA -0.086 4.234 4.320 0.000 0.000 0.217 195 A C 1.959 179.525 177.584 -0.031 0.000 1.175 195 A CA 1.917 53.932 52.037 -0.035 0.000 0.627 195 A CB -0.423 18.552 19.000 -0.042 0.000 0.815 195 A HN 0.573 nan 8.150 nan 0.000 0.443 196 E N -0.703 119.480 120.200 -0.030 0.000 2.106 196 E HA -0.126 4.224 4.350 0.000 0.000 0.192 196 E C 1.856 178.443 176.600 -0.021 0.000 0.984 196 E CA 1.252 57.637 56.400 -0.025 0.000 0.806 196 E CB -0.168 29.518 29.700 -0.024 0.000 0.750 196 E HN 0.412 nan 8.360 nan 0.000 0.458 197 M N -1.158 118.429 119.600 -0.022 0.000 2.549 197 M HA 0.100 4.580 4.480 0.000 0.000 0.260 197 M C 1.427 177.715 176.300 -0.021 0.000 1.076 197 M CA 1.445 56.732 55.300 -0.021 0.000 1.090 197 M CB -0.240 32.346 32.600 -0.023 0.000 1.418 197 M HN 0.372 nan 8.290 nan 0.000 0.486 198 G N -0.594 108.193 108.800 -0.022 0.000 2.175 198 G HA2 -0.061 3.899 3.960 0.000 0.000 0.182 198 G HA3 -0.061 3.899 3.960 0.000 0.000 0.182 198 G C 0.289 175.177 174.900 -0.021 0.000 1.003 198 G CA -0.038 45.050 45.100 -0.021 0.000 0.666 198 G HN 0.763 nan 8.290 nan 0.000 0.506 199 A N -0.136 122.670 122.820 -0.023 0.000 2.511 199 A HA 0.569 4.890 4.320 0.000 0.000 0.242 199 A C 1.208 178.782 177.584 -0.017 0.000 1.069 199 A CA 1.289 53.313 52.037 -0.020 0.000 0.763 199 A CB 0.363 19.348 19.000 -0.025 0.000 1.001 199 A HN 0.400 nan 8.150 nan 0.000 0.498 200 Q N 0.755 120.551 119.800 -0.006 0.000 2.354 200 Q HA 0.299 4.639 4.340 0.000 0.000 0.203 200 Q C -0.256 175.748 176.000 0.007 0.000 0.933 200 Q CA 0.978 56.781 55.803 -0.001 0.000 0.901 200 Q CB 0.190 28.936 28.738 0.012 0.000 1.007 200 Q HN 0.777 nan 8.270 nan 0.000 0.495 201 I N 0.534 121.120 120.570 0.027 0.000 2.608 201 I HA 0.352 4.522 4.170 0.000 0.000 0.295 201 I C -0.932 175.197 176.117 0.020 0.000 1.049 201 I CA -0.981 60.354 61.300 0.057 0.000 1.063 201 I CB 2.185 40.273 38.000 0.147 0.000 1.248 201 I HN -0.115 nan 8.210 nan 0.000 0.424 202 I N 4.932 125.510 120.570 0.012 0.000 2.436 202 I HA 0.380 4.550 4.170 0.000 0.000 0.289 202 I C -0.296 175.812 176.117 -0.015 0.000 1.010 202 I CA -0.635 60.656 61.300 -0.015 0.000 1.098 202 I CB 1.735 39.716 38.000 -0.033 0.000 1.266 202 I HN 0.579 nan 8.210 nan 0.000 0.434 203 K N 4.368 124.741 120.400 -0.046 0.000 2.235 203 K HA 0.609 4.929 4.320 0.000 0.000 0.266 203 K C -0.708 175.801 176.600 -0.151 0.000 0.980 203 K CA -0.042 56.194 56.287 -0.086 0.000 0.849 203 K CB 1.929 34.368 32.500 -0.102 0.000 1.098 203 K HN 0.792 nan 8.250 nan 0.000 0.445 204 T N 1.933 116.367 114.554 -0.199 0.000 2.618 204 T HA 0.457 4.807 4.350 0.000 0.000 0.286 204 T C -1.581 172.835 174.700 -0.473 0.000 1.027 204 T CA -0.478 61.439 62.100 -0.305 0.000 1.063 204 T CB 0.371 69.115 68.868 -0.207 0.000 1.440 204 T HN 0.397 nan 8.240 nan 0.000 0.505 205 Y N 0.208 120.255 120.300 -0.421 0.000 2.457 205 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 205 Y C -0.295 175.497 175.900 -0.179 0.000 1.119 205 Y CA -0.753 57.185 58.100 -0.271 0.000 1.143 205 Y CB 0.903 39.211 38.460 -0.253 0.000 1.230 205 Y HN 0.616 nan 8.280 nan 0.000 0.469 206 Y N 1.226 121.482 120.300 -0.074 0.000 2.336 206 Y HA 0.499 5.050 4.550 0.001 0.000 0.331 206 Y C -0.819 175.059 175.900 -0.038 0.000 1.211 206 Y CA -0.499 57.418 58.100 -0.304 0.000 1.346 206 Y CB 0.609 38.815 38.460 -0.423 0.000 1.271 206 Y HN 0.341 nan 8.280 nan 0.000 0.538 207 V N 6.106 125.461 119.914 -0.930 0.000 2.709 207 V HA 0.175 4.295 4.120 0.000 0.000 0.308 207 V C 0.455 176.091 176.094 -0.763 0.000 1.062 207 V CA -0.836 61.178 62.300 -0.477 0.000 0.901 207 V CB 1.897 33.728 31.823 0.014 0.000 1.003 207 V HN 0.854 nan 8.190 nan 0.000 0.425 208 E N 2.632 122.653 120.200 -0.297 0.000 2.097 208 E HA -0.174 4.176 4.350 0.000 0.000 0.196 208 E C 0.495 177.059 176.600 -0.059 0.000 1.000 208 E CA 1.376 57.713 56.400 -0.106 0.000 0.804 208 E CB -0.020 29.684 29.700 0.006 0.000 0.740 208 E HN 0.777 nan 8.360 nan 0.000 0.454 209 K N -2.426 117.948 120.400 -0.043 0.000 2.468 209 K HA 0.580 4.900 4.320 0.000 0.000 0.252 209 K C 0.517 177.140 176.600 0.037 0.000 0.932 209 K CA -0.263 56.035 56.287 0.018 0.000 0.794 209 K CB 2.251 34.771 32.500 0.032 0.000 1.241 209 K HN 0.013 nan 8.250 nan 0.000 0.428 210 G N 1.781 110.619 108.800 0.063 0.000 2.175 210 G HA2 -0.336 3.624 3.960 0.000 0.000 0.244 210 G HA3 -0.336 3.624 3.960 0.000 0.000 0.244 210 G C 0.386 175.331 174.900 0.075 0.000 0.982 210 G CA 0.223 45.360 45.100 0.062 0.000 0.641 210 G HN 0.667 nan 8.290 nan 0.000 0.527 211 F N 1.822 121.739 119.950 -0.056 0.000 2.147 211 F HA -0.088 4.439 4.527 0.000 0.000 0.301 211 F C 2.428 178.233 175.800 0.008 0.000 1.084 211 F CA 2.631 60.603 58.000 -0.047 0.000 1.268 211 F CB -0.032 38.912 39.000 -0.093 0.000 1.009 211 F HN 0.452 nan 8.300 nan 0.000 0.486 212 E N -0.184 120.052 120.200 0.059 0.000 2.130 212 E HA -0.285 4.065 4.350 0.000 0.000 0.196 212 E C 2.254 178.782 176.600 -0.121 0.000 0.998 212 E CA 1.697 58.081 56.400 -0.025 0.000 0.806 212 E CB -0.286 29.436 29.700 0.037 0.000 0.738 212 E HN 0.501 nan 8.360 nan 0.000 0.459 213 R N 0.270 120.713 120.500 -0.095 0.000 2.119 213 R HA 0.013 4.353 4.340 0.000 0.000 0.222 213 R C 2.443 178.661 176.300 -0.138 0.000 1.088 213 R CA 0.630 56.678 56.100 -0.087 0.000 0.984 213 R CB -0.150 30.127 30.300 -0.039 0.000 0.884 213 R HN 0.163 nan 8.270 nan 0.000 0.447 214 I N 0.104 120.548 120.570 -0.210 0.000 2.163 214 I HA -0.297 3.873 4.170 0.000 0.000 0.243 214 I C 2.094 178.025 176.117 -0.310 0.000 1.085 214 I CA 1.294 62.441 61.300 -0.254 0.000 1.347 214 I CB -0.316 37.479 38.000 -0.342 0.000 1.044 214 I HN -0.014 nan 8.210 nan 0.000 0.408 215 V N 1.028 120.678 119.914 -0.441 0.000 2.261 215 V HA -0.304 3.816 4.120 0.000 0.000 0.246 215 V C 2.730 178.711 176.094 -0.187 0.000 1.047 215 V CA 2.096 64.200 62.300 -0.327 0.000 1.015 215 V CB -1.023 30.606 31.823 -0.324 0.000 0.642 215 V HN 0.506 nan 8.190 nan 0.000 0.446 216 A N 0.468 123.196 122.820 -0.154 0.000 1.902 216 A HA -0.109 4.211 4.320 0.000 0.000 0.217 216 A C 2.308 179.839 177.584 -0.088 0.000 1.181 216 A CA 1.926 53.902 52.037 -0.101 0.000 0.623 216 A CB -1.155 17.799 19.000 -0.077 0.000 0.818 216 A HN 0.572 nan 8.150 nan 0.000 0.443 217 G N -1.934 106.811 108.800 -0.092 0.000 2.679 217 G HA2 0.101 4.061 3.960 0.000 0.000 0.212 217 G HA3 0.101 4.061 3.960 0.000 0.000 0.212 217 G C 0.514 175.369 174.900 -0.075 0.000 1.137 217 G CA 0.849 45.904 45.100 -0.074 0.000 0.787 217 G HN 0.564 nan 8.290 nan 0.000 0.534 218 C N 1.850 121.095 119.300 -0.092 0.000 2.264 218 C HA 0.609 5.069 4.460 0.000 0.000 0.324 218 C C -1.363 173.578 174.990 -0.083 0.000 1.267 218 C CA -2.207 56.759 59.018 -0.086 0.000 1.618 218 C CB 1.479 29.158 27.740 -0.102 0.000 2.278 218 C HN 0.181 nan 8.230 nan 0.000 0.499 219 P HA 0.057 nan 4.420 nan 0.000 0.249 219 P C 0.082 177.338 177.300 -0.074 0.000 1.241 219 P CA 0.748 63.809 63.100 -0.065 0.000 0.781 219 P CB -0.280 31.390 31.700 -0.051 0.000 1.088 220 V N -5.724 114.140 119.914 -0.082 0.000 3.158 220 V HA 0.730 4.850 4.120 0.000 0.000 0.311 220 V C -3.087 172.932 176.094 -0.125 0.000 1.181 220 V CA -3.401 58.841 62.300 -0.097 0.000 1.054 220 V CB 1.142 32.923 31.823 -0.070 0.000 1.085 220 V HN -0.374 nan 8.190 nan 0.000 0.446 221 P HA 0.346 nan 4.420 nan 0.000 0.265 221 P C -0.698 176.553 177.300 -0.082 0.000 1.193 221 P CA 0.411 63.376 63.100 -0.224 0.000 0.765 221 P CB 0.205 31.584 31.700 -0.536 0.000 0.823 222 I N 2.962 123.505 120.570 -0.045 0.000 2.404 222 I HA 0.330 4.500 4.170 0.000 0.000 0.293 222 I C -0.222 175.948 176.117 0.088 0.000 0.992 222 I CA -0.938 60.370 61.300 0.013 0.000 1.149 222 I CB 1.965 39.950 38.000 -0.024 0.000 1.315 222 I HN -0.013 nan 8.210 nan 0.000 0.446 223 V N 6.613 126.580 119.914 0.088 0.000 2.628 223 V HA 0.469 4.590 4.120 0.000 0.000 0.306 223 V C -0.110 175.998 176.094 0.023 0.000 1.045 223 V CA -0.674 61.673 62.300 0.079 0.000 0.905 223 V CB 2.351 34.220 31.823 0.076 0.000 0.997 223 V HN 0.574 nan 8.190 nan 0.000 0.436 224 I N 1.996 122.570 120.570 0.007 0.000 2.498 224 I HA 0.912 5.082 4.170 0.000 0.000 0.301 224 I C 0.292 176.345 176.117 -0.107 0.000 0.984 224 I CA -0.340 60.928 61.300 -0.052 0.000 1.204 224 I CB 1.579 39.552 38.000 -0.045 0.000 1.362 224 I HN 0.604 nan 8.210 nan 0.000 0.471 225 A N 3.959 126.648 122.820 -0.219 0.000 2.340 225 A HA 0.578 4.898 4.320 0.000 0.000 0.268 225 A C 1.268 178.843 177.584 -0.016 0.000 1.100 225 A CA -0.001 51.930 52.037 -0.177 0.000 0.803 225 A CB 0.619 19.361 19.000 -0.431 0.000 1.043 225 A HN 1.069 nan 8.150 nan 0.000 0.488 226 G N 0.892 109.716 108.800 0.041 0.000 2.422 226 G HA2 0.377 4.337 3.960 0.000 0.000 0.218 226 G HA3 0.377 4.337 3.960 0.000 0.000 0.218 226 G C 1.186 176.160 174.900 0.124 0.000 1.146 226 G CA 1.003 46.137 45.100 0.057 0.000 0.769 226 G HN 2.342 nan 8.290 nan 0.000 0.547 227 G N -0.092 108.843 108.800 0.225 0.000 2.741 227 G HA2 -0.155 3.805 3.960 0.000 0.000 0.222 227 G HA3 -0.155 3.805 3.960 0.000 0.000 0.222 227 G C 0.110 175.083 174.900 0.122 0.000 1.364 227 G CA 0.047 45.288 45.100 0.234 0.000 0.866 227 G HN 1.083 nan 8.290 nan 0.000 0.555 228 K N -0.125 120.327 120.400 0.087 0.000 2.336 228 K HA 0.493 4.813 4.320 0.000 0.000 0.262 228 K C 0.462 177.066 176.600 0.006 0.000 0.992 228 K CA 0.103 56.417 56.287 0.044 0.000 0.927 228 K CB 0.493 33.015 32.500 0.037 0.000 0.956 228 K HN 0.590 nan 8.250 nan 0.000 0.495 229 K N 2.225 122.612 120.400 -0.021 0.000 2.472 229 K HA 0.045 4.365 4.320 0.000 0.000 0.280 229 K C -0.997 175.587 176.600 -0.027 0.000 1.028 229 K CA 0.473 56.733 56.287 -0.045 0.000 1.045 229 K CB -0.095 32.375 32.500 -0.051 0.000 0.902 229 K HN 0.600 nan 8.250 nan 0.000 0.478 230 L N 6.281 127.482 121.223 -0.036 0.000 2.303 230 L HA 0.545 4.885 4.340 0.000 0.000 0.266 230 L C -2.026 174.820 176.870 -0.039 0.000 1.011 230 L CA -2.860 51.961 54.840 -0.032 0.000 0.818 230 L CB 1.781 43.820 42.059 -0.033 0.000 1.326 230 L HN 0.570 nan 8.230 nan 0.000 0.435 231 P HA 0.017 nan 4.420 nan 0.000 0.265 231 P C -0.076 177.185 177.300 -0.064 0.000 1.193 231 P CA 0.079 63.160 63.100 -0.032 0.000 0.765 231 P CB 0.635 32.312 31.700 -0.039 0.000 0.823 232 E N 2.102 122.269 120.200 -0.055 0.000 2.136 232 E HA -0.256 4.094 4.350 0.000 0.000 0.202 232 E C 1.885 178.411 176.600 -0.125 0.000 1.019 232 E CA 1.544 57.859 56.400 -0.141 0.000 0.819 232 E CB -0.299 29.196 29.700 -0.342 0.000 0.739 232 E HN 0.381 nan 8.360 nan 0.000 0.458 233 R N 0.386 120.763 120.500 -0.206 0.000 2.115 233 R HA -0.104 4.236 4.340 0.000 0.000 0.230 233 R C 1.866 178.031 176.300 -0.225 0.000 1.111 233 R CA 1.287 57.153 56.100 -0.390 0.000 0.976 233 R CB 0.042 29.778 30.300 -0.941 0.000 0.870 233 R HN 0.235 nan 8.270 nan 0.000 0.445 234 E N -0.263 119.834 120.200 -0.171 0.000 2.106 234 E HA -0.138 4.213 4.350 0.000 0.000 0.192 234 E C 1.885 178.431 176.600 -0.091 0.000 0.984 234 E CA 0.987 57.318 56.400 -0.114 0.000 0.806 234 E CB -0.017 29.633 29.700 -0.083 0.000 0.750 234 E HN 0.400 nan 8.360 nan 0.000 0.458 235 A N 1.162 123.927 122.820 -0.090 0.000 1.902 235 A HA -0.162 4.158 4.320 0.000 0.000 0.217 235 A C 2.159 179.695 177.584 -0.080 0.000 1.181 235 A CA 1.059 53.047 52.037 -0.082 0.000 0.623 235 A CB -0.614 18.333 19.000 -0.087 0.000 0.818 235 A HN 0.141 nan 8.150 nan 0.000 0.443 236 L N -0.824 120.357 121.223 -0.071 0.000 2.141 236 L HA -0.145 4.195 4.340 0.000 0.000 0.209 236 L C 2.661 179.528 176.870 -0.005 0.000 1.094 236 L CA 1.058 55.882 54.840 -0.028 0.000 0.763 236 L CB -0.492 41.571 42.059 0.007 0.000 0.908 236 L HN 0.367 nan 8.230 nan 0.000 0.437 237 E N 0.125 120.297 120.200 -0.046 0.000 2.051 237 E HA -0.266 4.084 4.350 0.000 0.000 0.192 237 E C 2.142 178.709 176.600 -0.055 0.000 0.991 237 E CA 1.384 57.766 56.400 -0.030 0.000 0.799 237 E CB -0.180 29.477 29.700 -0.073 0.000 0.748 237 E HN 0.431 nan 8.360 nan 0.000 0.449 238 M N 0.233 119.745 119.600 -0.147 0.000 2.073 238 M HA -0.253 4.227 4.480 0.000 0.000 0.258 238 M C 2.476 178.539 176.300 -0.394 0.000 1.070 238 M CA 1.779 56.876 55.300 -0.339 0.000 1.103 238 M CB -0.291 32.178 32.600 -0.218 0.000 1.321 238 M HN 0.199 nan 8.290 nan 0.000 0.405 239 C N -0.519 118.660 119.300 -0.201 0.000 2.393 239 C HA -0.245 4.215 4.460 0.000 0.000 0.276 239 C C 2.255 177.158 174.990 -0.145 0.000 1.215 239 C CA 1.257 60.176 59.018 -0.164 0.000 1.743 239 C CB -1.745 25.949 27.740 -0.077 0.000 2.044 239 C HN 0.899 nan 8.230 nan 0.000 0.464 240 W N 1.134 122.318 121.300 -0.192 0.000 2.335 240 W HA -0.199 4.460 4.660 -0.001 0.000 0.311 240 W C 2.572 178.992 176.519 -0.165 0.000 1.213 240 W CA 1.769 59.030 57.345 -0.140 0.000 1.274 240 W CB -0.356 29.045 29.460 -0.098 0.000 1.148 240 W HN 0.315 nan 8.180 nan 0.000 0.498 241 Q N 0.187 119.986 119.800 -0.001 0.000 2.020 241 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 241 Q C 2.404 178.208 176.000 -0.326 0.000 0.982 241 Q CA 2.074 57.793 55.803 -0.140 0.000 0.838 241 Q CB -1.553 27.043 28.738 -0.237 0.000 0.899 241 Q HN 0.426 nan 8.270 nan 0.000 0.423 242 A N 1.399 123.881 122.820 -0.563 0.000 1.865 242 A HA -0.197 4.123 4.320 0.000 0.000 0.217 242 A C 2.104 179.613 177.584 -0.125 0.000 1.191 242 A CA 1.576 53.375 52.037 -0.397 0.000 0.623 242 A CB -0.665 18.041 19.000 -0.489 0.000 0.826 242 A HN 0.286 nan 8.150 nan 0.000 0.444 243 I N 0.375 120.805 120.570 -0.234 0.000 2.163 243 I HA -0.240 3.930 4.170 0.000 0.000 0.243 243 I C 2.175 178.120 176.117 -0.287 0.000 1.085 243 I CA 2.264 63.425 61.300 -0.231 0.000 1.347 243 I CB -1.616 36.207 38.000 -0.295 0.000 1.044 243 I HN 0.449 nan 8.210 nan 0.000 0.408 244 D N 0.460 120.551 120.400 -0.515 0.000 2.178 244 D HA -0.211 4.429 4.640 0.000 0.000 0.201 244 D C 1.966 178.137 176.300 -0.215 0.000 0.980 244 D CA 1.118 54.787 54.000 -0.551 0.000 0.842 244 D CB 0.060 40.214 40.800 -1.076 0.000 0.948 244 D HN 0.395 nan 8.370 nan 0.000 0.472 245 Q N -1.437 118.326 119.800 -0.060 0.000 2.320 245 Q HA 0.278 4.618 4.340 0.000 0.000 0.201 245 Q C 0.911 176.978 176.000 0.111 0.000 0.910 245 Q CA 0.422 56.291 55.803 0.110 0.000 0.946 245 Q CB 0.948 29.891 28.738 0.343 0.000 1.062 245 Q HN 0.373 nan 8.270 nan 0.000 0.503 246 G N 0.055 108.884 108.800 0.048 0.000 2.192 246 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 246 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 246 G C 0.211 175.131 174.900 0.033 0.000 0.999 246 G CA -0.271 44.833 45.100 0.006 0.000 0.659 246 G HN 0.462 nan 8.290 nan 0.000 0.503 247 A N 0.370 123.279 122.820 0.149 0.000 2.483 247 A HA 0.655 4.975 4.320 0.000 0.000 0.238 247 A C 1.447 179.056 177.584 0.041 0.000 1.070 247 A CA 1.227 53.355 52.037 0.151 0.000 0.770 247 A CB 0.444 19.587 19.000 0.238 0.000 1.008 247 A HN 0.928 nan 8.150 nan 0.000 0.497 248 S N 0.252 115.982 115.700 0.050 0.000 2.575 248 S HA 0.439 4.909 4.470 0.000 0.000 0.215 248 S C 0.746 175.439 174.600 0.155 0.000 0.966 248 S CA 0.588 58.826 58.200 0.063 0.000 0.911 248 S CB -0.186 63.003 63.200 -0.019 0.000 0.780 248 S HN 1.601 nan 8.310 nan 0.000 0.514 249 G N 0.516 109.366 108.800 0.084 0.000 2.313 249 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 249 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 249 G C -1.581 173.313 174.900 -0.011 0.000 1.356 249 G CA -0.184 44.927 45.100 0.017 0.000 0.833 249 G HN 0.572 nan 8.290 nan 0.000 0.552 250 V N -2.257 117.629 119.914 -0.047 0.000 2.914 250 V HA 0.900 5.021 4.120 0.000 0.000 0.314 250 V C -1.499 174.578 176.094 -0.029 0.000 1.084 250 V CA -0.755 61.519 62.300 -0.044 0.000 0.963 250 V CB 2.314 34.099 31.823 -0.063 0.000 1.025 250 V HN 0.867 nan 8.190 nan 0.000 0.432 251 D N 3.892 124.280 120.400 -0.020 0.000 2.378 251 D HA 0.425 5.065 4.640 0.000 0.000 0.265 251 D C -0.530 175.793 176.300 0.038 0.000 1.229 251 D CA -0.250 53.755 54.000 0.008 0.000 0.914 251 D CB 1.044 41.837 40.800 -0.011 0.000 1.140 251 D HN 0.707 nan 8.370 nan 0.000 0.516 252 M N 1.405 121.038 119.600 0.054 0.000 2.274 252 M HA 0.494 4.974 4.480 0.000 0.000 0.344 252 M C 1.153 177.533 176.300 0.134 0.000 1.161 252 M CA -0.049 55.285 55.300 0.057 0.000 1.126 252 M CB 1.963 34.568 32.600 0.009 0.000 1.522 252 M HN 0.422 nan 8.290 nan 0.000 0.461 253 G N 1.077 109.930 108.800 0.089 0.000 2.446 253 G HA2 0.153 4.113 3.960 0.000 0.000 0.202 253 G HA3 0.153 4.113 3.960 0.000 0.000 0.202 253 G C 1.100 175.498 174.900 -0.838 0.000 1.842 253 G CA -0.205 44.948 45.100 0.088 0.000 0.703 253 G HN 0.658 nan 8.290 nan 0.000 0.731 254 R N 0.776 120.752 120.500 -0.872 0.000 2.096 254 R HA -0.067 4.273 4.340 0.000 0.000 0.240 254 R C 2.092 178.031 176.300 -0.602 0.000 1.139 254 R CA 1.447 56.935 56.100 -1.019 0.000 0.952 254 R CB -0.404 29.667 30.300 -0.382 0.000 0.854 254 R HN 0.235 nan 8.270 nan 0.000 0.436 255 N N 0.452 118.962 118.700 -0.318 0.000 2.513 255 N HA -0.119 4.621 4.740 0.000 0.000 0.187 255 N C 1.521 176.931 175.510 -0.167 0.000 1.056 255 N CA 1.098 54.034 53.050 -0.189 0.000 0.907 255 N CB 0.110 38.530 38.487 -0.111 0.000 0.954 255 N HN 0.341 nan 8.380 nan 0.000 0.445 256 I N -0.786 119.657 120.570 -0.211 0.000 3.132 256 I HA -0.061 4.109 4.170 0.000 0.000 0.255 256 I C 1.566 177.656 176.117 -0.045 0.000 1.118 256 I CA 0.109 61.360 61.300 -0.081 0.000 1.463 256 I CB -0.159 37.851 38.000 0.017 0.000 1.356 256 I HN -0.085 nan 8.210 nan 0.000 0.463 257 F N 0.757 120.712 119.950 0.007 0.000 2.502 257 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 257 F C 1.956 177.735 175.800 -0.035 0.000 1.111 257 F CA 0.633 58.618 58.000 -0.025 0.000 1.445 257 F CB -1.041 37.935 39.000 -0.041 0.000 1.081 257 F HN 0.022 nan 8.300 nan 0.000 0.558 258 Q N 0.563 120.313 119.800 -0.083 0.000 2.360 258 Q HA 0.111 4.452 4.340 0.000 0.000 0.202 258 Q C 0.898 176.884 176.000 -0.023 0.000 0.915 258 Q CA 0.059 55.852 55.803 -0.017 0.000 0.943 258 Q CB 0.245 28.930 28.738 -0.089 0.000 1.064 258 Q HN 0.426 nan 8.270 nan 0.000 0.511 259 S N 0.195 115.881 115.700 -0.024 0.000 2.603 259 S HA -0.001 4.469 4.470 0.000 0.000 0.268 259 S C 0.597 175.194 174.600 -0.004 0.000 1.317 259 S CA -0.535 57.673 58.200 0.013 0.000 1.012 259 S CB 0.830 64.057 63.200 0.046 0.000 0.926 259 S HN 0.095 nan 8.310 nan 0.000 0.539 260 D N 0.649 121.032 120.400 -0.029 0.000 2.277 260 D HA 0.019 4.659 4.640 0.000 0.000 0.208 260 D C 0.078 176.050 176.300 -0.548 0.000 0.962 260 D CA 1.056 54.895 54.000 -0.268 0.000 0.865 260 D CB -0.055 40.556 40.800 -0.316 0.000 0.939 260 D HN 0.622 nan 8.370 nan 0.000 0.510 261 H N -0.349 118.783 119.070 0.104 0.000 2.380 261 H HA 0.161 4.717 4.556 0.000 0.000 0.231 261 H C -1.695 173.704 175.328 0.118 0.000 1.415 261 H CA -1.254 54.839 56.048 0.074 0.000 1.433 261 H CB 1.615 31.372 29.762 -0.008 0.000 1.544 261 H HN 0.043 nan 8.280 nan 0.000 0.503 262 P HA -0.139 nan 4.420 nan 0.000 0.216 262 P C 1.673 179.013 177.300 0.067 0.000 1.153 262 P CA 0.630 63.783 63.100 0.088 0.000 0.848 262 P CB 0.539 32.271 31.700 0.054 0.000 0.787 263 V N 0.803 120.727 119.914 0.015 0.000 2.343 263 V HA -0.216 3.904 4.120 0.000 0.000 0.247 263 V C 2.846 178.895 176.094 -0.075 0.000 1.051 263 V CA 2.174 64.407 62.300 -0.113 0.000 1.036 263 V CB -1.725 29.979 31.823 -0.198 0.000 0.654 263 V HN 0.105 nan 8.190 nan 0.000 0.451 264 A N -0.403 122.437 122.820 0.033 0.000 1.902 264 A HA -0.263 4.057 4.320 0.000 0.000 0.217 264 A C 2.159 179.881 177.584 0.231 0.000 1.181 264 A CA 2.331 54.413 52.037 0.076 0.000 0.623 264 A CB -0.547 18.441 19.000 -0.020 0.000 0.818 264 A HN 0.470 nan 8.150 nan 0.000 0.443 265 M N -0.431 119.343 119.600 0.290 0.000 2.159 265 M HA -0.058 4.422 4.480 0.000 0.000 0.263 265 M C 2.004 178.350 176.300 0.077 0.000 1.063 265 M CA 1.750 57.142 55.300 0.153 0.000 1.110 265 M CB -0.642 31.992 32.600 0.056 0.000 1.374 265 M HN 0.424 nan 8.290 nan 0.000 0.411 266 M N -0.762 118.879 119.600 0.069 0.000 2.175 266 M HA -0.200 4.280 4.480 0.000 0.000 0.264 266 M C 1.986 178.332 176.300 0.075 0.000 1.063 266 M CA 1.591 56.932 55.300 0.068 0.000 1.119 266 M CB -0.419 32.229 32.600 0.079 0.000 1.377 266 M HN 0.187 nan 8.290 nan 0.000 0.415 267 K N 0.406 120.839 120.400 0.055 0.000 2.097 267 K HA -0.069 4.251 4.320 0.000 0.000 0.206 267 K C 2.118 178.780 176.600 0.104 0.000 1.049 267 K CA 1.365 57.697 56.287 0.075 0.000 0.933 267 K CB -0.237 32.283 32.500 0.035 0.000 0.717 267 K HN 0.279 nan 8.250 nan 0.000 0.442 268 A N 1.063 123.946 122.820 0.106 0.000 1.855 268 A HA -0.120 4.200 4.320 0.000 0.000 0.215 268 A C 2.384 180.021 177.584 0.088 0.000 1.191 268 A CA 1.386 53.488 52.037 0.109 0.000 0.613 268 A CB -0.749 18.323 19.000 0.118 0.000 0.829 268 A HN 0.055 nan 8.150 nan 0.000 0.442 269 V N 0.297 120.247 119.914 0.061 0.000 2.332 269 V HA -0.353 3.767 4.120 0.000 0.000 0.248 269 V C 2.677 178.792 176.094 0.035 0.000 1.055 269 V CA 2.310 64.631 62.300 0.034 0.000 1.038 269 V CB -0.994 30.840 31.823 0.018 0.000 0.651 269 V HN 0.618 nan 8.190 nan 0.000 0.450 270 Q N -0.424 119.423 119.800 0.078 0.000 2.096 270 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 270 Q C 2.459 178.518 176.000 0.097 0.000 0.982 270 Q CA 1.850 57.720 55.803 0.111 0.000 0.850 270 Q CB -0.402 28.444 28.738 0.180 0.000 0.901 270 Q HN 0.700 nan 8.270 nan 0.000 0.422 271 A N 0.388 123.307 122.820 0.166 0.000 1.902 271 A HA -0.138 4.182 4.320 0.000 0.000 0.217 271 A C 2.349 180.023 177.584 0.151 0.000 1.181 271 A CA 1.379 53.559 52.037 0.239 0.000 0.623 271 A CB -0.702 18.425 19.000 0.212 0.000 0.818 271 A HN 0.211 nan 8.150 nan 0.000 0.443 272 V N -0.577 119.400 119.914 0.105 0.000 2.343 272 V HA -0.221 3.899 4.120 0.000 0.000 0.247 272 V C 2.523 178.603 176.094 -0.025 0.000 1.051 272 V CA 2.087 64.442 62.300 0.091 0.000 1.036 272 V CB -0.643 31.236 31.823 0.093 0.000 0.654 272 V HN 0.373 nan 8.190 nan 0.000 0.451 273 V N -1.039 118.808 119.914 -0.112 0.000 2.446 273 V HA -0.120 4.000 4.120 0.000 0.000 0.244 273 V C 2.238 178.115 176.094 -0.362 0.000 1.039 273 V CA 1.652 63.793 62.300 -0.266 0.000 1.045 273 V CB -0.621 30.988 31.823 -0.357 0.000 0.681 273 V HN 0.596 nan 8.190 nan 0.000 0.459 274 H N -1.440 117.499 119.070 -0.218 0.000 2.553 274 H HA 0.175 4.732 4.556 0.001 0.000 0.276 274 H C 1.344 176.485 175.328 -0.312 0.000 0.979 274 H CA 0.951 56.790 56.048 -0.348 0.000 1.268 274 H CB 0.361 29.773 29.762 -0.583 0.000 1.450 274 H HN 0.486 nan 8.280 nan 0.000 0.527 275 H N 0.185 119.336 119.070 0.135 0.000 2.674 275 H HA 0.148 4.705 4.556 0.002 0.000 0.274 275 H C 0.322 175.699 175.328 0.082 0.000 1.121 275 H CA -0.319 55.789 56.048 0.101 0.000 1.132 275 H CB 0.491 30.312 29.762 0.097 0.000 1.606 275 H HN 0.172 nan 8.280 nan 0.000 0.558 276 N N 1.358 120.144 118.700 0.143 0.000 2.741 276 N HA -0.166 4.574 4.740 0.000 0.000 0.251 276 N C -0.109 175.522 175.510 0.201 0.000 1.112 276 N CA 0.679 53.808 53.050 0.133 0.000 0.750 276 N CB -0.569 37.985 38.487 0.112 0.000 1.119 276 N HN 0.430 nan 8.380 nan 0.000 0.561 277 E N 0.782 121.109 120.200 0.213 0.000 2.415 277 E HA 0.060 4.411 4.350 0.000 0.000 0.262 277 E C 0.932 177.703 176.600 0.285 0.000 1.038 277 E CA 0.282 56.806 56.400 0.207 0.000 0.921 277 E CB 0.512 30.318 29.700 0.177 0.000 0.950 277 E HN 0.387 nan 8.360 nan 0.000 0.438 278 T N -1.217 113.438 114.554 0.169 0.000 2.828 278 T HA 0.381 4.731 4.350 0.000 0.000 0.290 278 T C 1.327 175.989 174.700 -0.063 0.000 1.019 278 T CA -0.201 61.894 62.100 -0.008 0.000 1.031 278 T CB 1.276 70.069 68.868 -0.124 0.000 1.001 278 T HN 0.380 nan 8.240 nan 0.000 0.531 279 A N 1.383 124.007 122.820 -0.326 0.000 1.917 279 A HA -0.143 4.177 4.320 0.000 0.000 0.219 279 A C 2.049 179.602 177.584 -0.051 0.000 1.182 279 A CA 1.955 53.901 52.037 -0.153 0.000 0.633 279 A CB -1.050 17.789 19.000 -0.269 0.000 0.819 279 A HN 0.922 nan 8.150 nan 0.000 0.448 280 D N -0.637 119.710 120.400 -0.089 0.000 2.084 280 D HA -0.120 4.520 4.640 0.000 0.000 0.194 280 D C 2.213 178.553 176.300 0.067 0.000 0.990 280 D CA 1.006 55.005 54.000 -0.002 0.000 0.826 280 D CB -0.382 40.392 40.800 -0.045 0.000 0.971 280 D HN 0.249 nan 8.370 nan 0.000 0.453 281 R N 0.849 121.370 120.500 0.036 0.000 2.103 281 R HA -0.087 4.253 4.340 0.000 0.000 0.242 281 R C 2.217 178.566 176.300 0.083 0.000 1.142 281 R CA 1.139 57.271 56.100 0.055 0.000 0.960 281 R CB -0.843 29.486 30.300 0.049 0.000 0.858 281 R HN 0.159 nan 8.270 nan 0.000 0.439 282 A N 0.365 123.246 122.820 0.102 0.000 1.883 282 A HA -0.231 4.089 4.320 0.000 0.000 0.217 282 A C 2.095 179.777 177.584 0.163 0.000 1.186 282 A CA 1.415 53.528 52.037 0.125 0.000 0.624 282 A CB -0.839 18.238 19.000 0.128 0.000 0.822 282 A HN 0.405 nan 8.150 nan 0.000 0.444 283 Y N 0.802 121.130 120.300 0.047 0.000 2.224 283 Y HA -0.171 4.380 4.550 0.001 0.000 0.289 283 Y C 2.219 178.194 175.900 0.126 0.000 1.146 283 Y CA 2.080 60.231 58.100 0.086 0.000 1.182 283 Y CB -0.250 38.230 38.460 0.033 0.000 0.983 283 Y HN 0.511 nan 8.280 nan 0.000 0.524 284 E N -0.446 119.791 120.200 0.061 0.000 2.107 284 E HA -0.187 4.163 4.350 0.000 0.000 0.191 284 E C 2.209 178.770 176.600 -0.065 0.000 0.982 284 E CA 0.843 57.221 56.400 -0.036 0.000 0.809 284 E CB -0.290 29.418 29.700 0.014 0.000 0.756 284 E HN 0.338 nan 8.360 nan 0.000 0.459 285 L N 0.680 121.901 121.223 -0.003 0.000 2.042 285 L HA -0.226 4.114 4.340 0.000 0.000 0.210 285 L C 2.323 179.180 176.870 -0.020 0.000 1.076 285 L CA 1.864 56.703 54.840 -0.001 0.000 0.749 285 L CB -0.632 41.456 42.059 0.048 0.000 0.893 285 L HN 0.251 nan 8.230 nan 0.000 0.432 286 Y N 0.599 120.814 120.300 -0.142 0.000 2.128 286 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 286 Y C 2.519 178.256 175.900 -0.273 0.000 1.154 286 Y CA 1.873 59.860 58.100 -0.189 0.000 1.149 286 Y CB -0.544 37.792 38.460 -0.207 0.000 0.976 286 Y HN 0.127 nan 8.280 nan 0.000 0.505 287 L N 0.071 120.999 121.223 -0.492 0.000 2.131 287 L HA -0.209 4.131 4.340 0.000 0.000 0.210 287 L C 2.369 178.991 176.870 -0.413 0.000 1.092 287 L CA 1.587 56.088 54.840 -0.565 0.000 0.759 287 L CB -0.793 41.017 42.059 -0.414 0.000 0.903 287 L HN 0.370 nan 8.230 nan 0.000 0.435 288 S N -1.568 113.966 115.700 -0.277 0.000 2.660 288 S HA 0.048 4.518 4.470 0.000 0.000 0.228 288 S C 0.336 174.809 174.600 -0.212 0.000 0.966 288 S CA 0.175 58.254 58.200 -0.202 0.000 0.940 288 S CB -0.224 62.901 63.200 -0.125 0.000 0.773 288 S HN 0.405 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.015 120.200 -0.309 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.223 56.400 -0.296 0.000 0.976 289 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440