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 1rxc_1_G DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.575 174.600 -0.042 0.000 1.055 4 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 4 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 5 D N 1.661 122.048 120.400 -0.021 0.000 2.269 5 D HA 0.055 4.694 4.640 -0.001 0.000 0.208 5 D C 1.163 177.470 176.300 0.011 0.000 0.963 5 D CA 1.477 55.476 54.000 -0.003 0.000 0.864 5 D CB 0.271 41.074 40.800 0.005 0.000 0.936 5 D HN 0.559 nan 8.370 nan 0.000 0.505 6 V N -3.068 116.848 119.914 0.002 0.000 3.046 6 V HA 0.380 4.499 4.120 -0.001 0.000 0.316 6 V C 0.783 176.889 176.094 0.018 0.000 1.104 6 V CA -1.008 61.315 62.300 0.039 0.000 1.006 6 V CB 1.621 33.468 31.823 0.041 0.000 1.058 6 V HN -0.162 nan 8.190 nan 0.000 0.440 7 F N 0.441 120.342 119.950 -0.082 0.000 2.234 7 F HA 0.109 4.635 4.527 -0.001 0.000 0.296 7 F C 1.937 177.531 175.800 -0.343 0.000 1.089 7 F CA 2.252 60.127 58.000 -0.209 0.000 1.343 7 F CB 0.135 38.995 39.000 -0.232 0.000 1.040 7 F HN 0.821 nan 8.300 nan 0.000 0.498 8 H N -1.673 117.424 119.070 0.046 0.000 2.501 8 H HA 0.231 4.786 4.556 -0.001 0.000 0.281 8 H C 2.040 177.328 175.328 -0.067 0.000 0.988 8 H CA 0.704 56.748 56.048 -0.006 0.000 1.232 8 H CB -0.084 29.669 29.762 -0.015 0.000 1.455 8 H HN 0.054 nan 8.280 nan 0.000 0.501 9 L N -0.100 121.132 121.223 0.015 0.000 2.217 9 L HA 0.082 4.421 4.340 -0.001 0.000 0.211 9 L C 0.877 177.799 176.870 0.087 0.000 1.107 9 L CA 0.864 55.731 54.840 0.044 0.000 0.783 9 L CB -0.391 41.667 42.059 -0.002 0.000 0.919 9 L HN 0.574 nan 8.230 nan 0.000 0.442 10 G N 1.291 110.048 108.800 -0.070 0.000 2.326 10 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.286 10 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.286 10 G C -0.376 174.537 174.900 0.021 0.000 1.096 10 G CA -0.055 44.980 45.100 -0.109 0.000 1.003 10 G HN 0.243 nan 8.290 nan 0.000 0.503 11 L N -0.243 120.981 121.223 0.001 0.000 2.409 11 L HA 0.800 5.139 4.340 -0.001 0.000 0.262 11 L C 0.645 177.515 176.870 0.001 0.000 0.992 11 L CA -0.677 54.173 54.840 0.016 0.000 0.817 11 L CB 2.471 44.549 42.059 0.031 0.000 1.350 11 L HN 0.394 nan 8.230 nan 0.000 0.411 12 T N -3.348 111.207 114.554 0.002 0.000 2.948 12 T HA 0.338 4.687 4.350 -0.001 0.000 0.285 12 T C 0.705 175.407 174.700 0.003 0.000 1.019 12 T CA -0.804 61.295 62.100 -0.001 0.000 1.013 12 T CB 2.166 71.031 68.868 -0.005 0.000 1.117 12 T HN 0.491 nan 8.240 nan 0.000 0.533 13 K N 0.398 120.800 120.400 0.003 0.000 2.097 13 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 13 K C 2.046 178.646 176.600 0.000 0.000 1.049 13 K CA 0.954 57.243 56.287 0.003 0.000 0.933 13 K CB -0.455 32.048 32.500 0.004 0.000 0.717 13 K HN 0.587 nan 8.250 nan 0.000 0.442 14 N N 1.492 120.191 118.700 -0.002 0.000 2.094 14 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 14 N C 1.191 176.698 175.510 -0.005 0.000 1.023 14 N CA 1.410 54.458 53.050 -0.004 0.000 0.857 14 N CB -0.143 38.341 38.487 -0.006 0.000 1.013 14 N HN 0.187 nan 8.380 nan 0.000 0.426 15 D N 0.546 120.943 120.400 -0.004 0.000 2.190 15 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 15 D C 1.800 178.098 176.300 -0.003 0.000 0.992 15 D CA 0.645 54.642 54.000 -0.005 0.000 0.854 15 D CB -0.101 40.699 40.800 0.000 0.000 0.936 15 D HN 0.202 nan 8.370 nan 0.000 0.462 16 L N 0.175 121.398 121.223 -0.001 0.000 2.341 16 L HA 0.042 4.382 4.340 -0.001 0.000 0.214 16 L C 0.802 177.669 176.870 -0.005 0.000 1.115 16 L CA 0.625 55.464 54.840 -0.002 0.000 0.820 16 L CB -0.371 41.684 42.059 -0.005 0.000 0.944 16 L HN 0.042 nan 8.230 nan 0.000 0.452 17 Q N -0.366 119.431 119.800 -0.006 0.000 2.475 17 Q HA -0.269 4.070 4.340 -0.001 0.000 0.280 17 Q C 1.052 177.047 176.000 -0.008 0.000 1.234 17 Q CA 0.408 56.207 55.803 -0.006 0.000 0.873 17 Q CB -2.268 26.467 28.738 -0.006 0.000 1.256 17 Q HN 0.613 nan 8.270 nan 0.000 0.475 18 G N -1.712 107.082 108.800 -0.009 0.000 2.136 18 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 18 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 18 G C 0.267 175.156 174.900 -0.018 0.000 0.989 18 G CA 0.284 45.377 45.100 -0.011 0.000 0.682 18 G HN 1.125 nan 8.290 nan 0.000 0.522 19 A N -0.030 122.777 122.820 -0.021 0.000 2.498 19 A HA 0.670 4.989 4.320 -0.001 0.000 0.239 19 A C 1.479 179.032 177.584 -0.051 0.000 1.068 19 A CA 1.619 53.637 52.037 -0.033 0.000 0.766 19 A CB 0.363 19.345 19.000 -0.031 0.000 1.003 19 A HN 1.657 nan 8.150 nan 0.000 0.497 20 T N 0.133 114.647 114.554 -0.066 0.000 2.975 20 T HA 0.335 4.684 4.350 -0.001 0.000 0.261 20 T C 0.175 174.784 174.700 -0.152 0.000 0.984 20 T CA 0.074 62.120 62.100 -0.090 0.000 0.911 20 T CB -0.390 68.444 68.868 -0.056 0.000 1.127 20 T HN 0.471 nan 8.240 nan 0.000 0.514 21 L N 1.950 123.086 121.223 -0.143 0.000 2.329 21 L HA 0.858 5.197 4.340 -0.001 0.000 0.279 21 L C -0.975 175.774 176.870 -0.201 0.000 1.014 21 L CA -0.818 53.913 54.840 -0.183 0.000 0.814 21 L CB 1.703 43.698 42.059 -0.106 0.000 1.257 21 L HN 0.275 nan 8.230 nan 0.000 0.424 22 A N 5.659 128.303 122.820 -0.293 0.000 2.371 22 A HA 0.722 5.041 4.320 -0.001 0.000 0.311 22 A C -0.993 176.536 177.584 -0.093 0.000 1.068 22 A CA -0.583 51.337 52.037 -0.196 0.000 0.744 22 A CB 1.085 19.926 19.000 -0.264 0.000 1.239 22 A HN 0.658 nan 8.150 nan 0.000 0.435 23 I N 2.055 122.612 120.570 -0.022 0.000 2.353 23 I HA 0.441 4.610 4.170 -0.001 0.000 0.293 23 I C -0.273 175.876 176.117 0.053 0.000 0.992 23 I CA -0.719 60.590 61.300 0.015 0.000 1.268 23 I CB 1.854 39.855 38.000 0.001 0.000 1.387 23 I HN 0.455 nan 8.210 nan 0.000 0.478 24 V N 4.957 124.921 119.914 0.083 0.000 2.380 24 V HA 0.513 4.633 4.120 -0.001 0.000 0.272 24 V C -2.666 173.472 176.094 0.072 0.000 1.011 24 V CA -1.768 60.598 62.300 0.109 0.000 0.826 24 V CB 0.522 32.459 31.823 0.190 0.000 1.040 24 V HN 0.457 nan 8.190 nan 0.000 0.441 25 P HA 0.368 nan 4.420 nan 0.000 0.282 25 P C 1.026 178.344 177.300 0.030 0.000 1.287 25 P CA 0.279 63.394 63.100 0.024 0.000 0.792 25 P CB 1.641 33.340 31.700 -0.002 0.000 1.163 26 G N -1.034 107.773 108.800 0.011 0.000 2.411 26 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.213 26 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.213 26 G C 0.308 175.200 174.900 -0.013 0.000 1.166 26 G CA 0.502 45.604 45.100 0.003 0.000 0.802 26 G HN 0.466 nan 8.290 nan 0.000 0.533 27 D N -0.172 120.215 120.400 -0.021 0.000 2.168 27 D HA 0.291 4.930 4.640 -0.001 0.000 0.246 27 D C -1.576 174.705 176.300 -0.033 0.000 1.050 27 D CA -1.837 52.142 54.000 -0.034 0.000 0.857 27 D CB 2.584 43.360 40.800 -0.040 0.000 1.169 27 D HN -0.138 nan 8.370 nan 0.000 0.453 28 P HA -0.115 nan 4.420 nan 0.000 0.217 28 P C 0.558 177.824 177.300 -0.056 0.000 1.148 28 P CA 0.979 64.069 63.100 -0.018 0.000 0.828 28 P CB 0.407 32.108 31.700 0.002 0.000 0.783 29 D N -1.127 119.238 120.400 -0.059 0.000 2.183 29 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 29 D C 1.963 178.195 176.300 -0.113 0.000 0.969 29 D CA 0.751 54.705 54.000 -0.077 0.000 0.842 29 D CB -0.388 40.380 40.800 -0.054 0.000 0.957 29 D HN 0.192 nan 8.370 nan 0.000 0.484 30 R N 0.712 121.154 120.500 -0.097 0.000 2.148 30 R HA -0.034 4.305 4.340 -0.001 0.000 0.227 30 R C 2.296 178.498 176.300 -0.163 0.000 1.103 30 R CA 0.268 56.305 56.100 -0.106 0.000 0.983 30 R CB -0.154 30.107 30.300 -0.066 0.000 0.874 30 R HN 0.093 nan 8.270 nan 0.000 0.451 31 V N 1.118 120.916 119.914 -0.194 0.000 2.343 31 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 31 V C 1.952 177.693 176.094 -0.588 0.000 1.051 31 V CA 1.819 63.946 62.300 -0.289 0.000 1.036 31 V CB -0.368 31.322 31.823 -0.221 0.000 0.654 31 V HN 0.357 nan 8.190 nan 0.000 0.451 32 E N -0.190 119.591 120.200 -0.697 0.000 2.031 32 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 32 E C 2.309 178.595 176.600 -0.524 0.000 0.994 32 E CA 1.350 57.203 56.400 -0.911 0.000 0.800 32 E CB -0.189 29.186 29.700 -0.543 0.000 0.752 32 E HN 0.348 nan 8.360 nan 0.000 0.447 33 K N 0.764 120.980 120.400 -0.307 0.000 2.044 33 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 33 K C 1.938 178.441 176.600 -0.162 0.000 1.049 33 K CA 1.221 57.398 56.287 -0.184 0.000 0.927 33 K CB -0.397 32.028 32.500 -0.124 0.000 0.713 33 K HN 0.147 nan 8.250 nan 0.000 0.443 34 I N -0.084 120.383 120.570 -0.172 0.000 2.252 34 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 34 I C 2.092 178.141 176.117 -0.113 0.000 1.102 34 I CA 1.225 62.454 61.300 -0.119 0.000 1.385 34 I CB -0.259 37.680 38.000 -0.101 0.000 1.064 34 I HN 0.099 nan 8.210 nan 0.000 0.414 35 A N 0.537 123.246 122.820 -0.185 0.000 2.015 35 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 35 A C 2.444 180.003 177.584 -0.042 0.000 1.163 35 A CA 1.447 53.426 52.037 -0.096 0.000 0.646 35 A CB -0.624 18.295 19.000 -0.134 0.000 0.806 35 A HN 0.411 nan 8.150 nan 0.000 0.448 36 A N -0.874 121.884 122.820 -0.103 0.000 2.119 36 A HA 0.133 4.453 4.320 -0.001 0.000 0.217 36 A C 1.726 179.298 177.584 -0.019 0.000 1.153 36 A CA 0.916 52.930 52.037 -0.039 0.000 0.692 36 A CB -0.257 18.704 19.000 -0.065 0.000 0.799 36 A HN 0.357 nan 8.150 nan 0.000 0.458 37 L N -0.896 120.308 121.223 -0.032 0.000 2.478 37 L HA 0.202 4.541 4.340 -0.001 0.000 0.223 37 L C 0.910 177.775 176.870 -0.008 0.000 1.140 37 L CA 0.987 55.814 54.840 -0.022 0.000 0.842 37 L CB -1.057 40.982 42.059 -0.032 0.000 0.953 37 L HN 0.446 nan 8.230 nan 0.000 0.452 38 M N -1.331 118.271 119.600 0.005 0.000 2.762 38 M HA 0.282 4.761 4.480 -0.001 0.000 0.306 38 M C -0.274 176.045 176.300 0.032 0.000 1.223 38 M CA -0.849 54.460 55.300 0.016 0.000 0.896 38 M CB 1.459 34.071 32.600 0.021 0.000 1.684 38 M HN -0.143 nan 8.290 nan 0.000 0.491 39 D N 0.610 121.028 120.400 0.030 0.000 2.354 39 D HA 0.165 4.804 4.640 -0.001 0.000 0.247 39 D C -0.285 176.043 176.300 0.047 0.000 1.138 39 D CA -0.189 53.831 54.000 0.033 0.000 0.958 39 D CB 0.620 41.432 40.800 0.020 0.000 1.144 39 D HN 0.441 nan 8.370 nan 0.000 0.458 40 K N -0.306 120.120 120.400 0.044 0.000 3.213 40 K HA -0.142 4.177 4.320 -0.001 0.000 0.266 40 K C -2.342 174.300 176.600 0.070 0.000 0.911 40 K CA 0.206 56.519 56.287 0.043 0.000 0.684 40 K CB -0.968 31.547 32.500 0.024 0.000 1.402 40 K HN 0.330 nan 8.250 nan 0.000 0.465 41 P HA 0.197 nan 4.420 nan 0.000 0.275 41 P C -0.608 176.792 177.300 0.166 0.000 1.227 41 P CA -0.198 63.047 63.100 0.241 0.000 0.781 41 P CB 1.504 33.405 31.700 0.334 0.000 0.906 42 V N 2.884 122.824 119.914 0.043 0.000 2.852 42 V HA 0.187 4.306 4.120 -0.001 0.000 0.300 42 V C -0.099 175.519 176.094 -0.793 0.000 1.205 42 V CA -0.838 61.251 62.300 -0.352 0.000 0.940 42 V CB 2.400 34.124 31.823 -0.165 0.000 1.047 42 V HN 0.526 nan 8.190 nan 0.000 0.429 43 K N 4.251 123.868 120.400 -1.305 0.000 2.339 43 K HA 0.432 4.752 4.320 -0.001 0.000 0.286 43 K C 0.310 176.594 176.600 -0.527 0.000 1.050 43 K CA -0.268 55.235 56.287 -1.307 0.000 0.956 43 K CB 0.874 32.716 32.500 -1.097 0.000 0.990 43 K HN 0.661 nan 8.250 nan 0.000 0.475 44 L N 2.680 123.714 121.223 -0.314 0.000 2.269 44 L HA 0.269 4.608 4.340 -0.001 0.000 0.200 44 L C 0.574 177.410 176.870 -0.058 0.000 1.069 44 L CA 0.206 54.971 54.840 -0.126 0.000 0.804 44 L CB 0.293 42.329 42.059 -0.038 0.000 0.987 44 L HN 0.732 nan 8.230 nan 0.000 0.468 45 A N -1.289 121.524 122.820 -0.012 0.000 2.601 45 A HA 0.633 4.952 4.320 -0.001 0.000 0.291 45 A C -1.140 176.480 177.584 0.059 0.000 1.075 45 A CA -0.303 51.765 52.037 0.050 0.000 0.671 45 A CB 1.766 20.872 19.000 0.176 0.000 1.277 45 A HN -0.163 nan 8.150 nan 0.000 0.417 46 S N 0.582 116.242 115.700 -0.067 0.000 2.680 46 S HA 0.582 5.052 4.470 -0.001 0.000 0.262 46 S C -1.827 172.575 174.600 -0.328 0.000 1.138 46 S CA -0.437 57.719 58.200 -0.072 0.000 1.072 46 S CB 0.221 63.387 63.200 -0.057 0.000 1.097 46 S HN 0.687 nan 8.310 nan 0.000 0.468 47 H N 3.459 122.618 119.070 0.149 0.000 3.013 47 H HA 0.489 5.044 4.556 -0.001 0.000 0.326 47 H C 0.493 175.932 175.328 0.186 0.000 0.973 47 H CA -0.454 55.686 56.048 0.154 0.000 1.369 47 H CB 1.557 31.420 29.762 0.168 0.000 1.598 47 H HN 0.780 nan 8.280 nan 0.000 0.518 48 R N 0.761 121.355 120.500 0.157 0.000 3.952 48 R HA -0.221 4.118 4.340 -0.001 0.000 0.406 48 R C 1.172 177.389 176.300 -0.138 0.000 0.241 48 R CA 1.741 57.857 56.100 0.028 0.000 1.300 48 R CB -0.657 29.698 30.300 0.092 0.000 1.045 48 R HN 0.791 nan 8.270 nan 0.000 0.542 49 E N 1.143 121.077 120.200 -0.443 0.000 2.516 49 E HA -0.060 4.290 4.350 -0.001 0.000 0.199 49 E C -0.124 176.187 176.600 -0.482 0.000 1.069 49 E CA 0.944 57.043 56.400 -0.501 0.000 0.876 49 E CB -0.122 29.238 29.700 -0.567 0.000 0.843 49 E HN 0.346 nan 8.360 nan 0.000 0.530 50 F N 1.589 121.593 119.950 0.091 0.000 2.291 50 F HA 0.279 4.806 4.527 -0.001 0.000 0.368 50 F C 0.228 176.101 175.800 0.122 0.000 1.085 50 F CA -0.759 57.306 58.000 0.108 0.000 1.165 50 F CB 1.331 40.411 39.000 0.134 0.000 1.429 50 F HN -0.335 nan 8.300 nan 0.000 0.503 51 T N 1.810 116.508 114.554 0.240 0.000 2.749 51 T HA 0.369 4.718 4.350 -0.001 0.000 0.287 51 T C 0.078 174.945 174.700 0.279 0.000 0.970 51 T CA -0.368 61.873 62.100 0.234 0.000 0.980 51 T CB 1.013 69.996 68.868 0.192 0.000 0.924 51 T HN 0.369 nan 8.240 nan 0.000 0.456 52 T N 3.708 118.437 114.554 0.292 0.000 2.807 52 T HA 0.519 4.868 4.350 -0.001 0.000 0.279 52 T C -1.032 173.884 174.700 0.360 0.000 0.993 52 T CA -0.591 61.677 62.100 0.281 0.000 0.970 52 T CB 0.758 69.738 68.868 0.187 0.000 0.950 52 T HN 0.454 nan 8.240 nan 0.000 0.441 53 W N 1.662 122.983 121.300 0.035 0.000 2.882 53 W HA 0.659 5.318 4.660 -0.001 0.000 0.345 53 W C 0.081 176.607 176.519 0.012 0.000 1.125 53 W CA -1.119 56.239 57.345 0.020 0.000 1.167 53 W CB 1.307 30.776 29.460 0.015 0.000 1.431 53 W HN 0.375 nan 8.180 nan 0.000 0.543 54 R N 1.580 122.195 120.500 0.192 0.000 2.637 54 R HA 0.879 5.218 4.340 -0.001 0.000 0.291 54 R C -0.856 175.527 176.300 0.138 0.000 0.963 54 R CA -0.416 55.755 56.100 0.119 0.000 0.901 54 R CB 1.558 31.884 30.300 0.043 0.000 1.160 54 R HN 0.634 nan 8.270 nan 0.000 0.457 55 A N 2.642 125.525 122.820 0.104 0.000 2.552 55 A HA 0.484 4.803 4.320 -0.001 0.000 0.288 55 A C -1.536 176.076 177.584 0.047 0.000 1.193 55 A CA -0.712 51.379 52.037 0.090 0.000 0.713 55 A CB 1.830 20.894 19.000 0.107 0.000 1.305 55 A HN 0.732 nan 8.150 nan 0.000 0.424 56 E N -0.517 119.705 120.200 0.036 0.000 2.199 56 E HA 0.573 4.922 4.350 -0.001 0.000 0.269 56 E C -2.070 174.538 176.600 0.013 0.000 0.899 56 E CA -0.620 55.791 56.400 0.019 0.000 0.772 56 E CB 1.929 31.638 29.700 0.016 0.000 1.155 56 E HN 0.440 nan 8.360 nan 0.000 0.408 57 L N 4.341 125.567 121.223 0.005 0.000 2.446 57 L HA 0.301 4.640 4.340 -0.001 0.000 0.268 57 L C -1.295 175.573 176.870 -0.004 0.000 0.975 57 L CA -0.190 54.650 54.840 -0.001 0.000 0.848 57 L CB 1.308 43.364 42.059 -0.005 0.000 1.225 57 L HN 0.567 nan 8.230 nan 0.000 0.410 58 D N 4.669 125.067 120.400 -0.004 0.000 2.686 58 D HA -0.199 4.441 4.640 -0.001 0.000 0.235 58 D C 1.208 177.506 176.300 -0.004 0.000 1.160 58 D CA 1.619 55.616 54.000 -0.005 0.000 0.645 58 D CB -0.879 39.916 40.800 -0.008 0.000 1.039 58 D HN 1.221 nan 8.370 nan 0.000 0.423 59 G N -0.823 107.976 108.800 -0.002 0.000 2.205 59 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.261 59 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.261 59 G C 0.309 175.207 174.900 -0.002 0.000 0.980 59 G CA 0.808 45.908 45.100 -0.001 0.000 0.632 59 G HN 0.479 nan 8.290 nan 0.000 0.533 60 K N 1.401 121.799 120.400 -0.004 0.000 2.164 60 K HA 0.488 4.807 4.320 -0.001 0.000 0.258 60 K C -2.705 173.892 176.600 -0.004 0.000 0.951 60 K CA -1.932 54.351 56.287 -0.006 0.000 0.844 60 K CB 2.615 35.109 32.500 -0.010 0.000 1.099 60 K HN 0.054 nan 8.250 nan 0.000 0.435 61 P HA 0.157 nan 4.420 nan 0.000 0.275 61 P C -0.678 176.618 177.300 -0.008 0.000 1.227 61 P CA -0.339 62.761 63.100 -0.001 0.000 0.781 61 P CB 0.895 32.594 31.700 -0.002 0.000 0.906 62 V N 4.096 124.011 119.914 0.002 0.000 2.841 62 V HA 0.376 4.496 4.120 -0.001 0.000 0.310 62 V C 0.072 176.175 176.094 0.014 0.000 1.090 62 V CA -0.756 61.540 62.300 -0.007 0.000 0.930 62 V CB 2.513 34.331 31.823 -0.008 0.000 1.014 62 V HN 0.398 nan 8.190 nan 0.000 0.425 63 I N 3.543 124.112 120.570 -0.002 0.000 2.437 63 I HA 0.533 4.702 4.170 -0.001 0.000 0.298 63 I C -0.407 175.734 176.117 0.040 0.000 0.984 63 I CA -0.542 60.776 61.300 0.029 0.000 1.214 63 I CB 1.935 39.936 38.000 0.001 0.000 1.365 63 I HN 0.285 nan 8.210 nan 0.000 0.469 64 V N 5.189 125.159 119.914 0.093 0.000 2.444 64 V HA 0.414 4.533 4.120 -0.001 0.000 0.294 64 V C -0.427 175.739 176.094 0.119 0.000 1.022 64 V CA -0.495 61.850 62.300 0.076 0.000 0.850 64 V CB 2.031 33.875 31.823 0.035 0.000 0.992 64 V HN 0.896 nan 8.190 nan 0.000 0.426 65 C N 4.836 124.202 119.300 0.110 0.000 2.608 65 C HA 0.737 5.196 4.460 -0.001 0.000 0.325 65 C C 0.425 175.508 174.990 0.155 0.000 1.147 65 C CA -0.333 58.778 59.018 0.155 0.000 1.359 65 C CB 1.282 29.119 27.740 0.163 0.000 1.912 65 C HN 1.047 nan 8.230 nan 0.000 0.466 66 S N 3.099 118.901 115.700 0.170 0.000 2.562 66 S HA 0.443 4.912 4.470 -0.001 0.000 0.275 66 S C 0.855 175.590 174.600 0.225 0.000 1.281 66 S CA 0.333 58.616 58.200 0.138 0.000 1.045 66 S CB 1.472 64.716 63.200 0.074 0.000 0.962 66 S HN 1.016 nan 8.310 nan 0.000 0.503 67 T N -0.509 114.139 114.554 0.157 0.000 3.040 67 T HA 0.528 4.877 4.350 -0.001 0.000 0.252 67 T C 1.239 175.983 174.700 0.073 0.000 1.064 67 T CA 0.409 62.632 62.100 0.204 0.000 1.110 67 T CB -0.926 68.015 68.868 0.122 0.000 0.921 67 T HN 1.949 nan 8.240 nan 0.000 0.480 68 G N 1.375 110.151 108.800 -0.040 0.000 2.698 68 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.225 68 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.225 68 G C -0.721 174.149 174.900 -0.051 0.000 1.345 68 G CA -0.519 44.515 45.100 -0.110 0.000 0.871 68 G HN 0.624 nan 8.290 nan 0.000 0.540 69 I N 2.229 122.762 120.570 -0.062 0.000 2.395 69 I HA 0.536 4.705 4.170 -0.001 0.000 0.289 69 I C 1.130 177.234 176.117 -0.021 0.000 1.023 69 I CA 0.942 62.219 61.300 -0.038 0.000 1.350 69 I CB 0.774 38.743 38.000 -0.052 0.000 1.409 69 I HN 2.103 nan 8.210 nan 0.000 0.507 70 G N 3.949 112.745 108.800 -0.007 0.000 2.746 70 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.685 70 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.685 70 G C 0.611 175.512 174.900 0.003 0.000 1.350 70 G CA -0.405 44.694 45.100 -0.002 0.000 0.837 70 G HN 0.954 nan 8.290 nan 0.000 0.564 71 G N 0.139 108.938 108.800 -0.001 0.000 2.418 71 G HA2 0.107 4.067 3.960 -0.001 0.000 0.217 71 G HA3 0.107 4.067 3.960 -0.001 0.000 0.217 71 G C 0.139 175.043 174.900 0.007 0.000 1.158 71 G CA 2.067 47.166 45.100 -0.002 0.000 0.771 71 G HN 0.694 nan 8.290 nan 0.000 0.545 72 P HA -0.153 nan 4.420 nan 0.000 0.213 72 P C 2.478 179.807 177.300 0.049 0.000 1.170 72 P CA 2.543 65.647 63.100 0.007 0.000 0.902 72 P CB -0.275 31.424 31.700 -0.002 0.000 0.789 73 S N -2.185 113.558 115.700 0.071 0.000 2.423 73 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 73 S C 1.913 176.659 174.600 0.243 0.000 1.014 73 S CA 1.723 60.033 58.200 0.183 0.000 0.965 73 S CB -1.904 61.332 63.200 0.059 0.000 0.785 73 S HN 0.098 nan 8.310 nan 0.000 0.495 74 T N 2.904 117.527 114.554 0.115 0.000 2.788 74 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 74 T C 2.298 177.003 174.700 0.009 0.000 1.044 74 T CA 1.701 63.844 62.100 0.072 0.000 1.139 74 T CB -0.612 68.264 68.868 0.012 0.000 0.867 74 T HN 0.796 nan 8.240 nan 0.000 0.454 75 S N 0.970 116.675 115.700 0.009 0.000 2.428 75 S HA 0.042 4.511 4.470 -0.001 0.000 0.230 75 S C 2.048 176.645 174.600 -0.006 0.000 1.014 75 S CA 0.478 58.676 58.200 -0.004 0.000 0.957 75 S CB -0.650 62.637 63.200 0.145 0.000 0.784 75 S HN 0.475 nan 8.310 nan 0.000 0.499 76 I N 2.065 122.620 120.570 -0.025 0.000 2.202 76 I HA -0.081 4.088 4.170 -0.001 0.000 0.242 76 I C 3.068 179.046 176.117 -0.231 0.000 1.091 76 I CA 1.141 62.352 61.300 -0.149 0.000 1.368 76 I CB -0.581 37.238 38.000 -0.301 0.000 1.058 76 I HN 0.425 nan 8.210 nan 0.000 0.410 77 A N 0.199 122.880 122.820 -0.230 0.000 1.898 77 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 77 A C 2.406 179.963 177.584 -0.046 0.000 1.181 77 A CA 1.593 53.503 52.037 -0.210 0.000 0.620 77 A CB -0.848 18.171 19.000 0.032 0.000 0.819 77 A HN 0.234 nan 8.150 nan 0.000 0.442 78 V N 0.090 119.957 119.914 -0.078 0.000 2.323 78 V HA -0.212 3.907 4.120 -0.001 0.000 0.244 78 V C 2.603 178.642 176.094 -0.091 0.000 1.041 78 V CA 2.323 64.515 62.300 -0.180 0.000 1.025 78 V CB -0.702 30.823 31.823 -0.495 0.000 0.656 78 V HN 0.752 nan 8.190 nan 0.000 0.451 79 E N 1.045 121.191 120.200 -0.090 0.000 2.070 79 E HA -0.280 4.070 4.350 -0.001 0.000 0.197 79 E C 2.063 178.683 176.600 0.032 0.000 1.004 79 E CA 2.263 58.654 56.400 -0.014 0.000 0.805 79 E CB -0.319 29.399 29.700 0.030 0.000 0.744 79 E HN 0.676 nan 8.360 nan 0.000 0.451 80 E N -0.352 119.856 120.200 0.014 0.000 2.107 80 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 80 E C 2.293 178.925 176.600 0.054 0.000 0.982 80 E CA 0.860 57.276 56.400 0.027 0.000 0.809 80 E CB -0.112 29.581 29.700 -0.012 0.000 0.756 80 E HN 0.312 nan 8.360 nan 0.000 0.459 81 L N 0.551 121.830 121.223 0.094 0.000 2.131 81 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 81 L C 2.500 179.459 176.870 0.148 0.000 1.092 81 L CA 0.924 55.843 54.840 0.133 0.000 0.759 81 L CB -0.338 41.860 42.059 0.231 0.000 0.903 81 L HN 0.139 nan 8.230 nan 0.000 0.435 82 A N -0.717 122.230 122.820 0.212 0.000 1.929 82 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 82 A C 2.200 179.840 177.584 0.094 0.000 1.176 82 A CA 1.015 53.163 52.037 0.185 0.000 0.628 82 A CB -0.327 18.786 19.000 0.188 0.000 0.816 82 A HN 0.427 nan 8.150 nan 0.000 0.444 83 Q N -0.442 119.402 119.800 0.074 0.000 2.135 83 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 83 Q C 1.695 177.720 176.000 0.041 0.000 0.981 83 Q CA 1.360 57.193 55.803 0.051 0.000 0.856 83 Q CB -0.304 28.462 28.738 0.047 0.000 0.902 83 Q HN 0.666 nan 8.270 nan 0.000 0.425 84 L N -1.377 119.871 121.223 0.041 0.000 2.554 84 L HA 0.077 4.417 4.340 -0.001 0.000 0.226 84 L C 1.182 178.061 176.870 0.014 0.000 1.137 84 L CA 0.592 55.447 54.840 0.025 0.000 0.863 84 L CB 0.211 42.284 42.059 0.023 0.000 0.985 84 L HN 0.444 nan 8.230 nan 0.000 0.451 85 G N -0.495 108.316 108.800 0.019 0.000 2.205 85 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.180 85 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.180 85 G C 0.138 175.023 174.900 -0.024 0.000 1.004 85 G CA -0.750 44.353 45.100 0.004 0.000 0.670 85 G HN 0.035 nan 8.290 nan 0.000 0.496 86 I N 1.294 121.836 120.570 -0.047 0.000 2.471 86 I HA 0.350 4.519 4.170 -0.001 0.000 0.286 86 I C 1.233 177.284 176.117 -0.110 0.000 1.079 86 I CA 0.037 61.225 61.300 -0.186 0.000 1.398 86 I CB 1.072 38.822 38.000 -0.417 0.000 1.403 86 I HN 0.070 nan 8.210 nan 0.000 0.530 87 R N 3.075 123.499 120.500 -0.128 0.000 2.446 87 R HA 0.210 4.550 4.340 -0.001 0.000 0.254 87 R C -0.248 176.064 176.300 0.020 0.000 0.918 87 R CA 0.159 56.266 56.100 0.012 0.000 1.069 87 R CB 0.601 30.910 30.300 0.015 0.000 1.194 87 R HN 0.520 nan 8.270 nan 0.000 0.534 88 T N 0.996 115.443 114.554 -0.177 0.000 2.928 88 T HA 0.546 4.896 4.350 -0.001 0.000 0.296 88 T C -1.148 173.386 174.700 -0.277 0.000 1.000 88 T CA -0.293 61.754 62.100 -0.088 0.000 0.989 88 T CB 1.237 70.061 68.868 -0.073 0.000 1.005 88 T HN -0.139 nan 8.240 nan 0.000 0.442 89 F N 2.867 122.813 119.950 -0.006 0.000 2.499 89 F HA 0.525 5.052 4.527 -0.001 0.000 0.333 89 F C -0.273 175.522 175.800 -0.008 0.000 1.138 89 F CA -0.947 57.049 58.000 -0.007 0.000 0.945 89 F CB 1.341 40.332 39.000 -0.014 0.000 1.181 89 F HN 0.224 nan 8.300 nan 0.000 0.435 90 L N 4.358 125.656 121.223 0.124 0.000 2.295 90 L HA 0.501 4.840 4.340 -0.001 0.000 0.281 90 L C -0.076 176.839 176.870 0.075 0.000 1.018 90 L CA -0.829 54.056 54.840 0.075 0.000 0.841 90 L CB 1.337 43.411 42.059 0.025 0.000 1.218 90 L HN 0.485 nan 8.230 nan 0.000 0.424 91 R N 3.460 124.003 120.500 0.072 0.000 2.298 91 R HA 0.470 4.809 4.340 -0.001 0.000 0.310 91 R C -0.973 175.346 176.300 0.031 0.000 1.068 91 R CA -0.112 56.020 56.100 0.053 0.000 0.957 91 R CB 0.753 31.078 30.300 0.041 0.000 1.003 91 R HN 0.512 nan 8.270 nan 0.000 0.454 92 I N 3.702 124.287 120.570 0.024 0.000 2.466 92 I HA 0.722 4.891 4.170 -0.001 0.000 0.289 92 I C -0.593 175.530 176.117 0.010 0.000 1.026 92 I CA -0.090 61.218 61.300 0.013 0.000 1.078 92 I CB 1.991 39.994 38.000 0.005 0.000 1.249 92 I HN 0.720 nan 8.210 nan 0.000 0.429 93 G N 3.949 112.755 108.800 0.010 0.000 2.798 93 G HA2 0.743 4.702 3.960 -0.001 0.000 0.286 93 G HA3 0.743 4.702 3.960 -0.001 0.000 0.286 93 G C -1.224 173.681 174.900 0.008 0.000 1.389 93 G CA -0.420 44.685 45.100 0.008 0.000 0.894 93 G HN 0.653 nan 8.290 nan 0.000 0.488 94 T N -2.713 111.846 114.554 0.008 0.000 2.908 94 T HA 0.780 5.130 4.350 -0.001 0.000 0.290 94 T C -0.475 174.234 174.700 0.014 0.000 1.034 94 T CA -0.778 61.328 62.100 0.009 0.000 1.010 94 T CB 2.135 71.007 68.868 0.007 0.000 1.068 94 T HN 0.931 nan 8.240 nan 0.000 0.481 95 T N -0.192 114.369 114.554 0.011 0.000 2.840 95 T HA 0.650 4.999 4.350 -0.001 0.000 0.317 95 T C 0.224 174.926 174.700 0.003 0.000 1.401 95 T CA -0.104 62.004 62.100 0.013 0.000 1.028 95 T CB 1.190 70.060 68.868 0.004 0.000 1.317 95 T HN 1.139 nan 8.240 nan 0.000 0.495 96 G N 0.846 109.649 108.800 0.006 0.000 2.588 96 G HA2 0.715 4.674 3.960 -0.001 0.000 0.281 96 G HA3 0.715 4.674 3.960 -0.001 0.000 0.281 96 G C -0.396 174.489 174.900 -0.026 0.000 1.236 96 G CA -0.057 45.039 45.100 -0.007 0.000 0.969 96 G HN 1.099 nan 8.290 nan 0.000 0.504 97 A N -1.067 121.728 122.820 -0.042 0.000 2.515 97 A HA 0.624 4.944 4.320 -0.001 0.000 0.296 97 A C 0.254 177.802 177.584 -0.061 0.000 1.094 97 A CA -0.523 51.465 52.037 -0.081 0.000 0.718 97 A CB 1.314 20.232 19.000 -0.137 0.000 1.307 97 A HN 1.211 nan 8.150 nan 0.000 0.408 98 I N -2.478 118.039 120.570 -0.088 0.000 4.025 98 I HA 0.311 4.480 4.170 -0.001 0.000 0.336 98 I C -0.369 175.715 176.117 -0.055 0.000 1.390 98 I CA -0.148 61.122 61.300 -0.051 0.000 1.099 98 I CB 0.378 38.337 38.000 -0.069 0.000 1.049 98 I HN 0.283 nan 8.210 nan 0.000 0.394 99 Q N 2.611 122.345 119.800 -0.111 0.000 2.322 99 Q HA 0.390 4.729 4.340 -0.001 0.000 0.265 99 Q C -1.920 174.006 176.000 -0.123 0.000 0.985 99 Q CA -2.021 53.721 55.803 -0.102 0.000 0.849 99 Q CB 2.221 30.845 28.738 -0.190 0.000 1.274 99 Q HN 0.021 nan 8.270 nan 0.000 0.449 100 P HA -0.169 nan 4.420 nan 0.000 0.220 100 P C 0.900 178.200 177.300 -0.001 0.000 1.148 100 P CA 1.409 64.505 63.100 -0.006 0.000 0.803 100 P CB 0.073 31.794 31.700 0.035 0.000 0.782 101 H N -0.808 118.245 119.070 -0.028 0.000 2.547 101 H HA 0.148 4.704 4.556 -0.001 0.000 0.272 101 H C 0.515 175.831 175.328 -0.020 0.000 0.989 101 H CA -0.091 55.955 56.048 -0.004 0.000 1.214 101 H CB -0.562 29.213 29.762 0.023 0.000 1.389 101 H HN 0.120 nan 8.280 nan 0.000 0.577 102 I N 2.903 123.120 120.570 -0.588 0.000 2.325 102 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 102 I C -0.288 175.707 176.117 -0.204 0.000 1.019 102 I CA -0.261 60.716 61.300 -0.538 0.000 1.302 102 I CB 0.875 38.415 38.000 -0.767 0.000 1.401 102 I HN 0.175 nan 8.210 nan 0.000 0.485 103 N N 4.208 122.868 118.700 -0.068 0.000 2.482 103 N HA 0.405 5.144 4.740 -0.001 0.000 0.279 103 N C -0.740 174.753 175.510 -0.030 0.000 1.182 103 N CA -0.842 52.190 53.050 -0.029 0.000 0.969 103 N CB 1.638 40.130 38.487 0.009 0.000 1.201 103 N HN 0.210 nan 8.380 nan 0.000 0.523 104 V N 0.922 120.820 119.914 -0.028 0.000 2.673 104 V HA 0.216 4.335 4.120 -0.001 0.000 0.303 104 V C 1.423 177.497 176.094 -0.033 0.000 1.046 104 V CA 1.316 63.599 62.300 -0.029 0.000 1.126 104 V CB 0.245 32.053 31.823 -0.025 0.000 0.934 104 V HN 1.079 nan 8.190 nan 0.000 0.487 105 G N 3.337 112.111 108.800 -0.043 0.000 2.234 105 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.235 105 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.235 105 G C -0.017 174.848 174.900 -0.058 0.000 0.997 105 G CA 0.075 45.127 45.100 -0.079 0.000 0.623 105 G HN 0.676 nan 8.290 nan 0.000 0.514 106 D N 0.099 120.499 120.400 -0.000 0.000 2.360 106 D HA 0.532 5.171 4.640 -0.001 0.000 0.242 106 D C 0.481 176.820 176.300 0.065 0.000 1.184 106 D CA 0.054 54.090 54.000 0.060 0.000 0.930 106 D CB 1.676 42.570 40.800 0.157 0.000 1.161 106 D HN 0.224 nan 8.370 nan 0.000 0.447 107 V N 1.302 121.274 119.914 0.096 0.000 2.628 107 V HA 0.406 4.525 4.120 -0.001 0.000 0.306 107 V C -0.191 175.964 176.094 0.102 0.000 1.045 107 V CA -0.768 61.580 62.300 0.081 0.000 0.905 107 V CB 1.679 33.547 31.823 0.075 0.000 0.997 107 V HN 0.274 nan 8.190 nan 0.000 0.436 108 L N 4.645 125.908 121.223 0.067 0.000 2.325 108 L HA 0.638 4.977 4.340 -0.001 0.000 0.281 108 L C -0.855 176.038 176.870 0.038 0.000 1.004 108 L CA -0.770 54.108 54.840 0.062 0.000 0.823 108 L CB 1.926 43.998 42.059 0.022 0.000 1.236 108 L HN 0.311 nan 8.230 nan 0.000 0.415 109 V N 1.815 121.753 119.914 0.040 0.000 2.370 109 V HA 0.316 4.435 4.120 -0.001 0.000 0.283 109 V C 0.253 176.358 176.094 0.018 0.000 1.023 109 V CA -0.382 61.931 62.300 0.020 0.000 0.857 109 V CB 1.818 33.648 31.823 0.011 0.000 0.985 109 V HN 0.723 nan 8.190 nan 0.000 0.443 110 T N 3.446 118.006 114.554 0.009 0.000 2.728 110 T HA 0.189 4.538 4.350 -0.001 0.000 0.296 110 T C 1.346 176.051 174.700 0.008 0.000 0.940 110 T CA 0.190 62.291 62.100 0.003 0.000 1.013 110 T CB 1.130 69.993 68.868 -0.008 0.000 0.912 110 T HN 0.976 nan 8.240 nan 0.000 0.484 111 T N 1.099 115.660 114.554 0.012 0.000 2.896 111 T HA 0.412 4.761 4.350 -0.001 0.000 0.263 111 T C 0.795 175.504 174.700 0.014 0.000 1.050 111 T CA 0.389 62.503 62.100 0.022 0.000 1.140 111 T CB 0.129 69.015 68.868 0.031 0.000 0.877 111 T HN 0.723 nan 8.240 nan 0.000 0.457 112 A N -0.222 122.597 122.820 -0.001 0.000 2.564 112 A HA 0.696 5.016 4.320 -0.001 0.000 0.291 112 A C -1.130 176.434 177.584 -0.032 0.000 1.102 112 A CA -0.837 51.193 52.037 -0.011 0.000 0.660 112 A CB 1.265 20.257 19.000 -0.014 0.000 1.283 112 A HN 0.199 nan 8.150 nan 0.000 0.430 113 S N -0.343 115.334 115.700 -0.038 0.000 2.521 113 S HA 0.565 5.034 4.470 -0.001 0.000 0.295 113 S C -0.510 174.034 174.600 -0.093 0.000 1.098 113 S CA -0.488 57.671 58.200 -0.068 0.000 0.999 113 S CB 1.660 64.832 63.200 -0.047 0.000 1.034 113 S HN 0.894 nan 8.310 nan 0.000 0.483 114 V N 3.683 123.488 119.914 -0.182 0.000 2.529 114 V HA 0.154 4.273 4.120 -0.001 0.000 0.292 114 V C 0.663 176.671 176.094 -0.143 0.000 1.028 114 V CA 0.154 62.305 62.300 -0.247 0.000 1.074 114 V CB -0.060 31.402 31.823 -0.602 0.000 0.958 114 V HN 0.701 nan 8.190 nan 0.000 0.481 115 R N 5.337 125.807 120.500 -0.049 0.000 3.266 115 R HA 0.324 4.663 4.340 -0.001 0.000 0.224 115 R C -0.094 176.254 176.300 0.080 0.000 1.525 115 R CA -0.148 55.967 56.100 0.025 0.000 1.364 115 R CB 0.021 30.359 30.300 0.063 0.000 1.276 115 R HN 0.662 nan 8.270 nan 0.000 0.660 116 L N 2.187 123.461 121.223 0.085 0.000 2.928 116 L HA 0.151 4.490 4.340 -0.001 0.000 0.236 116 L C 0.188 177.148 176.870 0.151 0.000 1.290 116 L CA -0.291 54.672 54.840 0.206 0.000 1.099 116 L CB -0.742 41.477 42.059 0.266 0.000 1.437 116 L HN 0.472 nan 8.230 nan 0.000 0.493 117 D N -1.410 119.052 120.400 0.104 0.000 2.553 117 D HA 0.333 4.972 4.640 -0.001 0.000 0.249 117 D C 0.696 177.038 176.300 0.070 0.000 1.062 117 D CA -0.393 53.648 54.000 0.069 0.000 1.085 117 D CB 1.868 42.691 40.800 0.038 0.000 1.350 117 D HN -0.061 nan 8.370 nan 0.000 0.575 118 G N -1.005 107.814 108.800 0.031 0.000 2.720 118 G HA2 0.232 4.191 3.960 -0.001 0.000 0.204 118 G HA3 0.232 4.191 3.960 -0.001 0.000 0.204 118 G C 1.284 176.146 174.900 -0.064 0.000 1.113 118 G CA 0.625 45.735 45.100 0.017 0.000 0.805 118 G HN 0.616 nan 8.290 nan 0.000 0.536 119 A N 1.805 124.550 122.820 -0.126 0.000 1.930 119 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 119 A C 2.697 180.329 177.584 0.080 0.000 1.175 119 A CA 2.410 54.322 52.037 -0.207 0.000 0.627 119 A CB -0.761 18.196 19.000 -0.072 0.000 0.815 119 A HN 0.718 nan 8.150 nan 0.000 0.443 120 S N 0.499 116.280 115.700 0.136 0.000 2.387 120 S HA -0.185 4.284 4.470 -0.001 0.000 0.230 120 S C 1.780 176.515 174.600 0.225 0.000 1.035 120 S CA 1.637 59.965 58.200 0.214 0.000 1.014 120 S CB -0.892 62.383 63.200 0.126 0.000 0.836 120 S HN 0.459 nan 8.310 nan 0.000 0.466 121 L N 0.911 122.237 121.223 0.172 0.000 2.265 121 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 121 L C 2.475 179.437 176.870 0.155 0.000 1.117 121 L CA 1.373 56.310 54.840 0.163 0.000 0.782 121 L CB -0.799 41.359 42.059 0.165 0.000 0.914 121 L HN 0.524 nan 8.230 nan 0.000 0.441 122 H N -1.834 117.165 119.070 -0.119 0.000 2.555 122 H HA -0.020 4.535 4.556 -0.001 0.000 0.269 122 H C 1.319 176.259 175.328 -0.646 0.000 0.988 122 H CA 0.546 56.368 56.048 -0.377 0.000 1.178 122 H CB 0.342 29.810 29.762 -0.490 0.000 1.373 122 H HN 0.343 nan 8.280 nan 0.000 0.588 123 F N -0.332 119.641 119.950 0.038 0.000 2.711 123 F HA 0.437 4.963 4.527 -0.001 0.000 0.296 123 F C 0.837 176.550 175.800 -0.145 0.000 1.096 123 F CA 0.025 57.989 58.000 -0.060 0.000 1.280 123 F CB 1.028 39.978 39.000 -0.083 0.000 1.060 123 F HN -0.033 nan 8.300 nan 0.000 0.608 124 A N 0.336 123.177 122.820 0.034 0.000 2.589 124 A HA 0.624 4.943 4.320 -0.001 0.000 0.296 124 A C -2.816 174.787 177.584 0.033 0.000 1.062 124 A CA -1.365 50.624 52.037 -0.080 0.000 0.686 124 A CB 0.678 19.466 19.000 -0.354 0.000 1.282 124 A HN -0.179 nan 8.150 nan 0.000 0.404 125 P HA 0.158 nan 4.420 nan 0.000 0.272 125 P C 0.812 178.191 177.300 0.130 0.000 1.240 125 P CA -0.320 62.829 63.100 0.081 0.000 0.791 125 P CB 0.699 32.441 31.700 0.070 0.000 0.978 126 L N 1.353 122.642 121.223 0.111 0.000 2.187 126 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 126 L C 2.338 179.287 176.870 0.131 0.000 1.100 126 L CA 1.825 56.737 54.840 0.120 0.000 0.765 126 L CB -1.284 40.834 42.059 0.098 0.000 0.904 126 L HN 0.460 nan 8.230 nan 0.000 0.437 127 E N -0.966 119.310 120.200 0.126 0.000 2.204 127 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 127 E C 0.898 177.572 176.600 0.124 0.000 0.990 127 E CA 0.257 56.722 56.400 0.107 0.000 0.821 127 E CB -0.816 28.938 29.700 0.089 0.000 0.750 127 E HN 0.408 nan 8.360 nan 0.000 0.477 128 F N 4.235 124.207 119.950 0.037 0.000 2.538 128 F HA 0.152 4.678 4.527 -0.001 0.000 0.371 128 F C -1.957 173.861 175.800 0.031 0.000 1.087 128 F CA -2.211 55.810 58.000 0.034 0.000 1.250 128 F CB 0.610 39.635 39.000 0.042 0.000 1.110 128 F HN -0.118 nan 8.300 nan 0.000 0.570 129 P HA 0.184 nan 4.420 nan 0.000 0.285 129 P C -1.324 175.988 177.300 0.020 0.000 1.259 129 P CA -0.494 62.531 63.100 -0.126 0.000 0.794 129 P CB 1.341 32.905 31.700 -0.226 0.000 0.940 130 A N 3.732 126.592 122.820 0.067 0.000 3.037 130 A HA 0.280 4.600 4.320 -0.001 0.000 0.272 130 A C 0.201 177.807 177.584 0.038 0.000 1.723 130 A CA -0.318 51.770 52.037 0.085 0.000 1.413 130 A CB -0.935 18.097 19.000 0.054 0.000 1.112 130 A HN 0.455 nan 8.150 nan 0.000 0.606 131 V N 1.827 121.763 119.914 0.037 0.000 2.532 131 V HA 0.686 4.805 4.120 -0.001 0.000 0.295 131 V C 0.599 176.718 176.094 0.041 0.000 1.041 131 V CA -0.254 62.055 62.300 0.016 0.000 0.926 131 V CB 1.464 33.273 31.823 -0.025 0.000 0.992 131 V HN 0.889 nan 8.190 nan 0.000 0.457 132 A N 4.309 127.152 122.820 0.038 0.000 2.388 132 A HA 0.389 4.709 4.320 -0.001 0.000 0.257 132 A C 0.099 177.726 177.584 0.070 0.000 1.095 132 A CA -0.256 51.809 52.037 0.046 0.000 0.791 132 A CB 0.140 19.160 19.000 0.033 0.000 1.029 132 A HN 1.040 nan 8.150 nan 0.000 0.489 133 D N 0.854 121.300 120.400 0.076 0.000 2.525 133 D HA -0.033 4.606 4.640 -0.001 0.000 0.235 133 D C 0.664 177.033 176.300 0.115 0.000 1.137 133 D CA 0.435 54.496 54.000 0.101 0.000 0.868 133 D CB 0.110 40.961 40.800 0.085 0.000 1.180 133 D HN 0.438 nan 8.370 nan 0.000 0.465 134 F N 2.737 122.696 119.950 0.015 0.000 2.206 134 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 134 F C 1.818 177.625 175.800 0.011 0.000 1.090 134 F CA 1.097 59.103 58.000 0.010 0.000 1.323 134 F CB 0.132 39.136 39.000 0.006 0.000 1.028 134 F HN 0.512 nan 8.300 nan 0.000 0.492 135 E N -0.439 119.715 120.200 -0.076 0.000 2.106 135 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 135 E C 2.299 178.795 176.600 -0.174 0.000 0.984 135 E CA 1.391 57.683 56.400 -0.180 0.000 0.806 135 E CB -0.362 29.334 29.700 -0.006 0.000 0.750 135 E HN 0.452 nan 8.360 nan 0.000 0.458 136 C N 0.275 119.522 119.300 -0.089 0.000 2.446 136 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 136 C C 2.817 177.749 174.990 -0.096 0.000 1.275 136 C CA 0.956 59.936 59.018 -0.063 0.000 1.727 136 C CB -0.822 26.913 27.740 -0.007 0.000 2.010 136 C HN 0.494 nan 8.230 nan 0.000 0.486 137 T N 0.561 115.043 114.554 -0.121 0.000 2.737 137 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 137 T C 1.849 176.436 174.700 -0.188 0.000 1.038 137 T CA 2.089 64.118 62.100 -0.118 0.000 1.144 137 T CB -0.543 68.282 68.868 -0.073 0.000 0.866 137 T HN 0.558 nan 8.240 nan 0.000 0.434 138 T N 2.096 116.430 114.554 -0.367 0.000 2.665 138 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 138 T C 2.357 176.933 174.700 -0.207 0.000 1.035 138 T CA 1.345 63.218 62.100 -0.379 0.000 1.151 138 T CB -0.560 67.903 68.868 -0.673 0.000 0.862 138 T HN 0.442 nan 8.240 nan 0.000 0.438 139 A N 0.720 123.435 122.820 -0.175 0.000 1.930 139 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 139 A C 2.280 179.818 177.584 -0.077 0.000 1.175 139 A CA 1.078 53.051 52.037 -0.107 0.000 0.627 139 A CB -0.692 18.256 19.000 -0.086 0.000 0.815 139 A HN 0.479 nan 8.150 nan 0.000 0.443 140 L N -0.742 120.437 121.223 -0.073 0.000 2.109 140 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 140 L C 2.444 179.287 176.870 -0.044 0.000 1.086 140 L CA 0.718 55.530 54.840 -0.048 0.000 0.760 140 L CB -0.343 41.695 42.059 -0.035 0.000 0.910 140 L HN 0.230 nan 8.230 nan 0.000 0.437 141 V N -0.434 119.447 119.914 -0.056 0.000 2.427 141 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 141 V C 2.333 178.401 176.094 -0.043 0.000 1.051 141 V CA 1.624 63.898 62.300 -0.044 0.000 1.048 141 V CB -0.333 31.461 31.823 -0.048 0.000 0.666 141 V HN 0.416 nan 8.190 nan 0.000 0.456 142 E N 0.007 120.175 120.200 -0.055 0.000 2.106 142 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 142 E C 2.312 178.888 176.600 -0.040 0.000 0.984 142 E CA 1.213 57.585 56.400 -0.046 0.000 0.806 142 E CB -0.255 29.412 29.700 -0.054 0.000 0.750 142 E HN 0.590 nan 8.360 nan 0.000 0.458 143 A N 1.011 123.806 122.820 -0.042 0.000 1.930 143 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 143 A C 2.322 179.883 177.584 -0.039 0.000 1.175 143 A CA 1.553 53.566 52.037 -0.040 0.000 0.627 143 A CB -0.552 18.424 19.000 -0.041 0.000 0.815 143 A HN 0.321 nan 8.150 nan 0.000 0.443 144 A N -0.567 122.235 122.820 -0.030 0.000 1.933 144 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 144 A C 2.153 179.727 177.584 -0.017 0.000 1.175 144 A CA 1.798 53.824 52.037 -0.018 0.000 0.628 144 A CB -0.359 18.638 19.000 -0.005 0.000 0.814 144 A HN 0.343 nan 8.150 nan 0.000 0.444 145 K N 0.508 120.895 120.400 -0.021 0.000 2.217 145 K HA -0.090 4.229 4.320 -0.001 0.000 0.202 145 K C 2.232 178.820 176.600 -0.020 0.000 1.051 145 K CA 1.498 57.774 56.287 -0.018 0.000 0.952 145 K CB -0.174 32.314 32.500 -0.020 0.000 0.736 145 K HN 0.640 nan 8.250 nan 0.000 0.453 146 S N 0.613 116.297 115.700 -0.027 0.000 2.436 146 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 146 S C 1.866 176.443 174.600 -0.038 0.000 1.014 146 S CA 0.765 58.947 58.200 -0.030 0.000 0.950 146 S CB -0.453 62.728 63.200 -0.033 0.000 0.784 146 S HN 0.426 nan 8.310 nan 0.000 0.504 147 I N -1.436 119.103 120.570 -0.052 0.000 3.883 147 I HA 0.567 4.736 4.170 -0.001 0.000 0.326 147 I C 0.983 177.072 176.117 -0.045 0.000 1.283 147 I CA 0.192 61.444 61.300 -0.080 0.000 1.161 147 I CB -0.268 37.636 38.000 -0.159 0.000 1.012 147 I HN 0.287 nan 8.210 nan 0.000 0.421 148 G N 1.630 110.425 108.800 -0.008 0.000 2.368 148 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.290 148 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.290 148 G C 0.091 175.038 174.900 0.079 0.000 1.098 148 G CA 0.014 45.130 45.100 0.027 0.000 1.073 148 G HN 0.976 nan 8.290 nan 0.000 0.511 149 A N 0.331 123.195 122.820 0.072 0.000 2.312 149 A HA 0.931 5.250 4.320 -0.001 0.000 0.328 149 A C 0.826 178.430 177.584 0.034 0.000 1.158 149 A CA 0.444 52.545 52.037 0.107 0.000 0.821 149 A CB 0.912 19.989 19.000 0.128 0.000 1.170 149 A HN 1.907 nan 8.150 nan 0.000 0.490 150 T N 0.607 115.171 114.554 0.017 0.000 2.782 150 T HA 0.489 4.838 4.350 -0.001 0.000 0.298 150 T C 0.112 174.765 174.700 -0.079 0.000 0.944 150 T CA -0.156 61.920 62.100 -0.040 0.000 1.001 150 T CB -0.431 68.419 68.868 -0.029 0.000 0.932 150 T HN 0.484 nan 8.240 nan 0.000 0.524 151 T N 4.084 118.560 114.554 -0.131 0.000 2.928 151 T HA 0.441 4.791 4.350 -0.001 0.000 0.284 151 T C -0.691 173.836 174.700 -0.289 0.000 1.008 151 T CA -0.546 61.489 62.100 -0.107 0.000 1.057 151 T CB 0.645 69.485 68.868 -0.046 0.000 1.018 151 T HN 0.772 nan 8.240 nan 0.000 0.493 152 H N -0.277 118.805 119.070 0.019 0.000 2.689 152 H HA 0.568 5.123 4.556 -0.001 0.000 0.346 152 H C -1.040 174.299 175.328 0.019 0.000 1.037 152 H CA -0.590 55.475 56.048 0.030 0.000 1.234 152 H CB 1.297 31.069 29.762 0.016 0.000 1.572 152 H HN 0.276 nan 8.280 nan 0.000 0.524 153 V N 3.353 123.340 119.914 0.122 0.000 2.409 153 V HA 0.852 4.971 4.120 -0.001 0.000 0.291 153 V C 0.490 176.628 176.094 0.074 0.000 1.020 153 V CA -0.007 62.337 62.300 0.073 0.000 0.848 153 V CB 1.112 32.961 31.823 0.043 0.000 0.990 153 V HN 1.045 nan 8.190 nan 0.000 0.430 154 G N 3.227 112.059 108.800 0.052 0.000 2.364 154 G HA2 0.449 4.408 3.960 -0.001 0.000 0.286 154 G HA3 0.449 4.408 3.960 -0.001 0.000 0.286 154 G C -1.549 173.357 174.900 0.008 0.000 1.241 154 G CA -0.452 44.670 45.100 0.038 0.000 0.887 154 G HN 0.470 nan 8.290 nan 0.000 0.484 155 V N 0.593 120.502 119.914 -0.009 0.000 2.567 155 V HA 0.675 4.794 4.120 -0.001 0.000 0.289 155 V C 0.249 176.294 176.094 -0.082 0.000 1.049 155 V CA -0.167 62.108 62.300 -0.043 0.000 0.969 155 V CB 1.437 33.232 31.823 -0.046 0.000 0.995 155 V HN 0.774 nan 8.190 nan 0.000 0.471 156 T N 3.343 117.834 114.554 -0.104 0.000 2.856 156 T HA 0.662 5.012 4.350 -0.001 0.000 0.283 156 T C -0.105 174.470 174.700 -0.207 0.000 1.008 156 T CA -0.288 61.729 62.100 -0.139 0.000 0.997 156 T CB 1.658 70.476 68.868 -0.085 0.000 0.992 156 T HN 0.919 nan 8.240 nan 0.000 0.454 157 A N 2.128 124.769 122.820 -0.298 0.000 2.289 157 A HA 0.646 4.965 4.320 -0.001 0.000 0.298 157 A C 0.268 177.793 177.584 -0.099 0.000 1.208 157 A CA -0.452 51.373 52.037 -0.354 0.000 0.845 157 A CB 0.464 19.071 19.000 -0.655 0.000 1.125 157 A HN 0.627 nan 8.150 nan 0.000 0.517 158 S N 1.826 117.483 115.700 -0.072 0.000 2.566 158 S HA 0.550 5.019 4.470 -0.001 0.000 0.324 158 S C -0.315 174.293 174.600 0.013 0.000 1.081 158 S CA -0.348 57.846 58.200 -0.009 0.000 1.105 158 S CB 0.560 63.747 63.200 -0.023 0.000 0.981 158 S HN 0.979 nan 8.310 nan 0.000 0.464 159 S N 3.143 118.850 115.700 0.011 0.000 2.501 159 S HA 0.385 4.854 4.470 -0.001 0.000 0.301 159 S C 0.362 174.939 174.600 -0.037 0.000 1.096 159 S CA -0.597 57.584 58.200 -0.033 0.000 1.063 159 S CB 1.247 64.359 63.200 -0.147 0.000 1.042 159 S HN 0.715 nan 8.310 nan 0.000 0.494 160 D N 1.905 122.290 120.400 -0.026 0.000 2.347 160 D HA 0.099 4.739 4.640 -0.001 0.000 0.215 160 D C 0.786 177.072 176.300 -0.024 0.000 0.976 160 D CA 0.865 54.859 54.000 -0.011 0.000 0.884 160 D CB 0.207 41.016 40.800 0.014 0.000 0.915 160 D HN 0.712 nan 8.370 nan 0.000 0.526 161 T N -3.842 110.668 114.554 -0.074 0.000 2.916 161 T HA 0.292 4.641 4.350 -0.001 0.000 0.292 161 T C 0.537 175.176 174.700 -0.102 0.000 1.055 161 T CA -0.883 61.185 62.100 -0.052 0.000 1.009 161 T CB 1.315 70.149 68.868 -0.057 0.000 1.118 161 T HN -0.135 nan 8.240 nan 0.000 0.497 162 F N 0.054 119.864 119.950 -0.234 0.000 2.335 162 F HA 0.206 4.732 4.527 -0.002 0.000 0.296 162 F C 1.024 176.500 175.800 -0.540 0.000 1.091 162 F CA 0.678 58.427 58.000 -0.418 0.000 1.399 162 F CB -0.098 38.583 39.000 -0.533 0.000 1.067 162 F HN 0.696 nan 8.300 nan 0.000 0.520 163 Y N 0.579 120.831 120.300 -0.079 0.000 2.414 163 Y HA 0.147 4.696 4.550 -0.001 0.000 0.248 163 Y C -0.444 175.285 175.900 -0.286 0.000 1.054 163 Y CA 0.380 58.385 58.100 -0.157 0.000 1.156 163 Y CB -1.869 36.586 38.460 -0.008 0.000 1.051 163 Y HN -0.235 nan 8.280 nan 0.000 0.485 164 P HA -0.100 nan 4.420 nan 0.000 0.218 164 P C 1.412 178.465 177.300 -0.411 0.000 1.149 164 P CA 2.175 65.157 63.100 -0.197 0.000 0.817 164 P CB -0.208 31.442 31.700 -0.083 0.000 0.785 165 G N -0.110 108.340 108.800 -0.582 0.000 2.534 165 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 165 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 165 G C 1.353 175.788 174.900 -0.774 0.000 1.128 165 G CA 0.208 44.701 45.100 -1.011 0.000 0.784 165 G HN 0.363 nan 8.290 nan 0.000 0.542 166 Q N -0.406 118.938 119.800 -0.760 0.000 2.204 166 Q HA 0.196 4.535 4.340 -0.001 0.000 0.209 166 Q C -0.013 175.645 176.000 -0.570 0.000 0.861 166 Q CA -0.298 54.834 55.803 -1.119 0.000 0.971 166 Q CB 0.423 28.460 28.738 -1.167 0.000 1.095 166 Q HN 0.537 nan 8.270 nan 0.000 0.486 167 E N 1.713 121.691 120.200 -0.370 0.000 2.228 167 E HA -0.237 4.112 4.350 -0.001 0.000 0.213 167 E C -0.882 175.536 176.600 -0.303 0.000 1.282 167 E CA 0.192 56.425 56.400 -0.278 0.000 0.707 167 E CB -0.343 29.346 29.700 -0.019 0.000 1.150 167 E HN 0.344 nan 8.360 nan 0.000 0.362 168 R N 0.218 120.529 120.500 -0.315 0.000 2.254 168 R HA 0.174 4.513 4.340 -0.001 0.000 0.318 168 R C 0.253 176.418 176.300 -0.225 0.000 1.031 168 R CA -0.156 55.855 56.100 -0.149 0.000 0.905 168 R CB 0.488 30.768 30.300 -0.034 0.000 1.050 168 R HN 0.211 nan 8.270 nan 0.000 0.456 169 Y N 0.268 120.598 120.300 0.050 0.000 2.449 169 Y HA -0.011 4.539 4.550 -0.001 0.000 0.254 169 Y C 0.715 176.638 175.900 0.039 0.000 1.140 169 Y CA -0.181 57.943 58.100 0.039 0.000 1.272 169 Y CB 0.498 38.973 38.460 0.025 0.000 1.114 169 Y HN 0.528 nan 8.280 nan 0.000 0.525 170 D N 1.413 121.920 120.400 0.177 0.000 2.688 170 D HA 0.057 4.696 4.640 -0.001 0.000 0.228 170 D C 0.166 176.514 176.300 0.079 0.000 1.116 170 D CA 0.299 54.377 54.000 0.131 0.000 1.023 170 D CB -0.183 40.701 40.800 0.139 0.000 1.100 170 D HN 0.246 nan 8.370 nan 0.000 0.487 171 T N -3.489 111.087 114.554 0.036 0.000 2.812 171 T HA 0.177 4.526 4.350 -0.001 0.000 0.294 171 T C 0.706 175.416 174.700 0.016 0.000 1.159 171 T CA -0.956 61.119 62.100 -0.043 0.000 1.008 171 T CB 1.159 69.969 68.868 -0.095 0.000 1.289 171 T HN 0.109 nan 8.240 nan 0.000 0.514 172 Y N 1.559 121.795 120.300 -0.106 0.000 2.128 172 Y HA -0.146 4.403 4.550 -0.000 0.000 0.284 172 Y C 2.740 178.621 175.900 -0.030 0.000 1.154 172 Y CA 2.712 60.774 58.100 -0.064 0.000 1.149 172 Y CB -0.244 38.169 38.460 -0.077 0.000 0.976 172 Y HN 0.763 nan 8.280 nan 0.000 0.505 173 S N -0.983 114.640 115.700 -0.128 0.000 2.446 173 S HA 0.117 4.586 4.470 -0.001 0.000 0.225 173 S C 1.850 176.399 174.600 -0.085 0.000 1.016 173 S CA 0.580 58.674 58.200 -0.178 0.000 0.943 173 S CB -0.539 62.641 63.200 -0.033 0.000 0.786 173 S HN 0.955 nan 8.310 nan 0.000 0.508 174 G N 2.066 110.858 108.800 -0.013 0.000 2.168 174 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.257 174 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.257 174 G C 0.021 175.021 174.900 0.167 0.000 0.997 174 G CA 0.627 45.771 45.100 0.073 0.000 0.708 174 G HN 0.994 nan 8.290 nan 0.000 0.520 175 R N -1.323 119.243 120.500 0.109 0.000 2.854 175 R HA 0.796 5.135 4.340 -0.001 0.000 0.271 175 R C -1.362 174.975 176.300 0.061 0.000 0.994 175 R CA -0.831 55.357 56.100 0.147 0.000 0.945 175 R CB 2.101 32.454 30.300 0.088 0.000 1.194 175 R HN 0.261 nan 8.270 nan 0.000 0.476 176 V N 2.725 122.698 119.914 0.098 0.000 2.638 176 V HA 0.255 4.374 4.120 -0.001 0.000 0.306 176 V C -0.123 176.045 176.094 0.123 0.000 1.052 176 V CA -0.975 61.339 62.300 0.024 0.000 0.885 176 V CB 1.814 33.542 31.823 -0.158 0.000 0.999 176 V HN 0.692 nan 8.190 nan 0.000 0.424 177 V N 5.768 125.771 119.914 0.147 0.000 2.901 177 V HA 0.045 4.164 4.120 -0.001 0.000 0.307 177 V C 1.852 178.042 176.094 0.160 0.000 1.084 177 V CA 0.758 63.153 62.300 0.158 0.000 1.184 177 V CB 0.923 32.861 31.823 0.191 0.000 0.941 177 V HN 0.967 nan 8.190 nan 0.000 0.493 178 R N 2.981 123.548 120.500 0.111 0.000 2.113 178 R HA -0.269 4.070 4.340 -0.001 0.000 0.244 178 R C 2.017 178.346 176.300 0.048 0.000 1.142 178 R CA 2.753 58.898 56.100 0.076 0.000 0.953 178 R CB -0.592 29.740 30.300 0.053 0.000 0.860 178 R HN 0.997 nan 8.270 nan 0.000 0.438 179 H N -1.077 117.944 119.070 -0.082 0.000 2.390 179 H HA -0.158 4.397 4.556 -0.002 0.000 0.298 179 H C 1.212 176.321 175.328 -0.365 0.000 1.106 179 H CA 2.402 58.294 56.048 -0.259 0.000 1.297 179 H CB -0.146 29.386 29.762 -0.384 0.000 1.375 179 H HN 0.273 nan 8.280 nan 0.000 0.509 180 F N -0.285 119.714 119.950 0.082 0.000 2.695 180 F HA 0.222 4.748 4.527 -0.002 0.000 0.303 180 F C 0.893 176.696 175.800 0.006 0.000 1.091 180 F CA -0.323 57.698 58.000 0.035 0.000 1.300 180 F CB 0.399 39.455 39.000 0.094 0.000 1.071 180 F HN -0.143 nan 8.300 nan 0.000 0.578 181 K N 0.543 121.034 120.400 0.153 0.000 2.412 181 K HA 0.265 4.584 4.320 -0.001 0.000 0.284 181 K C 1.142 177.779 176.600 0.062 0.000 1.046 181 K CA 0.887 57.261 56.287 0.145 0.000 0.999 181 K CB 0.346 32.924 32.500 0.129 0.000 0.941 181 K HN 0.340 nan 8.250 nan 0.000 0.474 182 G N 2.019 110.870 108.800 0.085 0.000 2.184 182 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.264 182 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.264 182 G C 0.927 175.773 174.900 -0.089 0.000 0.975 182 G CA 0.939 46.039 45.100 0.002 0.000 0.642 182 G HN 0.729 nan 8.290 nan 0.000 0.536 183 S N -0.246 115.406 115.700 -0.079 0.000 2.368 183 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 183 S C 2.324 176.704 174.600 -0.367 0.000 1.030 183 S CA 1.927 59.952 58.200 -0.292 0.000 0.999 183 S CB -0.373 62.846 63.200 0.032 0.000 0.844 183 S HN 0.960 nan 8.310 nan 0.000 0.459 184 M N 1.623 121.259 119.600 0.059 0.000 2.108 184 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 184 M C 2.328 178.662 176.300 0.056 0.000 1.066 184 M CA 2.227 57.664 55.300 0.228 0.000 1.107 184 M CB -0.340 32.446 32.600 0.310 0.000 1.356 184 M HN 0.522 nan 8.290 nan 0.000 0.406 185 E N -0.078 120.114 120.200 -0.012 0.000 2.077 185 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 185 E C 1.868 178.416 176.600 -0.087 0.000 0.989 185 E CA 1.428 57.810 56.400 -0.029 0.000 0.800 185 E CB -0.052 29.630 29.700 -0.030 0.000 0.746 185 E HN 0.595 nan 8.360 nan 0.000 0.452 186 E N -0.196 119.865 120.200 -0.232 0.000 2.051 186 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 186 E C 1.877 178.384 176.600 -0.154 0.000 0.991 186 E CA 1.254 57.477 56.400 -0.296 0.000 0.799 186 E CB -0.312 29.055 29.700 -0.556 0.000 0.748 186 E HN 0.515 nan 8.360 nan 0.000 0.449 187 W N 1.413 122.708 121.300 -0.007 0.000 2.374 187 W HA -0.173 4.487 4.660 -0.001 0.000 0.288 187 W C 2.507 178.990 176.519 -0.060 0.000 1.218 187 W CA 0.216 57.532 57.345 -0.047 0.000 1.245 187 W CB -0.197 29.197 29.460 -0.110 0.000 1.126 187 W HN 0.158 nan 8.180 nan 0.000 0.545 188 Q N 0.316 120.204 119.800 0.147 0.000 2.079 188 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 188 Q C 2.512 178.550 176.000 0.064 0.000 0.974 188 Q CA 1.677 57.526 55.803 0.077 0.000 0.840 188 Q CB -0.546 28.221 28.738 0.049 0.000 0.898 188 Q HN 0.315 nan 8.270 nan 0.000 0.430 189 A N 0.348 123.196 122.820 0.045 0.000 2.014 189 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 189 A C 1.822 179.436 177.584 0.049 0.000 1.163 189 A CA 0.941 52.998 52.037 0.032 0.000 0.652 189 A CB -0.267 18.736 19.000 0.005 0.000 0.808 189 A HN 0.287 nan 8.150 nan 0.000 0.449 190 M N -1.162 118.489 119.600 0.085 0.000 2.618 190 M HA 0.157 4.637 4.480 -0.001 0.000 0.240 190 M C 1.283 177.637 176.300 0.091 0.000 1.123 190 M CA 0.767 56.130 55.300 0.105 0.000 1.060 190 M CB 0.235 32.948 32.600 0.189 0.000 1.535 190 M HN 0.606 nan 8.290 nan 0.000 0.507 191 G N 0.643 109.490 108.800 0.078 0.000 2.141 191 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.242 191 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.242 191 G C 0.042 174.969 174.900 0.044 0.000 0.982 191 G CA -0.221 44.917 45.100 0.064 0.000 0.662 191 G HN 0.307 nan 8.290 nan 0.000 0.527 192 V N 1.606 121.542 119.914 0.036 0.000 2.655 192 V HA 0.248 4.367 4.120 -0.001 0.000 0.300 192 V C 1.808 177.857 176.094 -0.075 0.000 1.044 192 V CA 1.053 63.327 62.300 -0.042 0.000 1.095 192 V CB 1.265 33.033 31.823 -0.091 0.000 0.952 192 V HN 0.396 nan 8.190 nan 0.000 0.485 193 M N 3.117 122.654 119.600 -0.104 0.000 2.357 193 M HA 0.139 4.618 4.480 -0.001 0.000 0.266 193 M C 0.614 176.815 176.300 -0.165 0.000 1.095 193 M CA 0.890 56.113 55.300 -0.128 0.000 1.156 193 M CB 0.032 32.566 32.600 -0.109 0.000 1.365 193 M HN 0.944 nan 8.290 nan 0.000 0.447 194 N N -1.401 117.183 118.700 -0.192 0.000 3.185 194 N HA 0.156 4.895 4.740 -0.001 0.000 0.238 194 N C -2.027 173.339 175.510 -0.240 0.000 1.451 194 N CA -0.673 52.270 53.050 -0.179 0.000 0.888 194 N CB 1.164 39.593 38.487 -0.097 0.000 1.413 194 N HN 0.015 nan 8.380 nan 0.000 0.511 195 Y N -0.331 119.914 120.300 -0.091 0.000 2.377 195 Y HA 0.451 5.000 4.550 -0.001 0.000 0.339 195 Y C 0.329 176.171 175.900 -0.096 0.000 1.011 195 Y CA -0.305 57.728 58.100 -0.111 0.000 1.093 195 Y CB 1.697 40.075 38.460 -0.136 0.000 1.201 195 Y HN 0.775 nan 8.280 nan 0.000 0.455 196 E N 0.399 120.655 120.200 0.093 0.000 2.391 196 E HA 0.500 4.849 4.350 -0.001 0.000 0.256 196 E C -0.963 175.655 176.600 0.029 0.000 0.975 196 E CA -0.789 55.638 56.400 0.045 0.000 0.881 196 E CB 1.185 30.900 29.700 0.023 0.000 1.728 196 E HN 0.527 nan 8.360 nan 0.000 0.446 197 M N -0.650 118.962 119.600 0.019 0.000 2.327 197 M HA 0.325 4.804 4.480 -0.001 0.000 0.365 197 M C -0.215 176.087 176.300 0.004 0.000 0.992 197 M CA 0.214 55.520 55.300 0.010 0.000 0.985 197 M CB 0.748 33.358 32.600 0.018 0.000 1.673 197 M HN 0.501 nan 8.290 nan 0.000 0.586 198 E N -0.768 119.433 120.200 0.002 0.000 2.568 198 E HA 0.077 4.426 4.350 -0.001 0.000 0.220 198 E C 1.758 178.350 176.600 -0.014 0.000 0.869 198 E CA 0.550 56.947 56.400 -0.004 0.000 1.268 198 E CB 0.404 30.104 29.700 0.000 0.000 1.252 198 E HN 0.297 nan 8.360 nan 0.000 0.606 199 S N 0.830 116.522 115.700 -0.013 0.000 2.383 199 S HA -0.046 4.423 4.470 -0.001 0.000 0.227 199 S C 2.229 176.816 174.600 -0.021 0.000 1.026 199 S CA 0.869 59.058 58.200 -0.018 0.000 0.981 199 S CB -0.237 62.953 63.200 -0.016 0.000 0.818 199 S HN 0.219 nan 8.310 nan 0.000 0.472 200 A N 1.805 124.617 122.820 -0.013 0.000 1.883 200 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 200 A C 2.446 180.030 177.584 0.000 0.000 1.186 200 A CA 2.260 54.297 52.037 0.000 0.000 0.624 200 A CB -1.776 17.230 19.000 0.010 0.000 0.822 200 A HN 0.570 nan 8.150 nan 0.000 0.444 201 T N -0.112 114.435 114.554 -0.013 0.000 2.708 201 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 201 T C 1.877 176.501 174.700 -0.127 0.000 1.037 201 T CA 1.596 63.675 62.100 -0.035 0.000 1.146 201 T CB -0.387 68.467 68.868 -0.023 0.000 0.865 201 T HN 0.372 nan 8.240 nan 0.000 0.435 202 L N 0.854 122.004 121.223 -0.121 0.000 2.027 202 L HA 0.056 4.395 4.340 -0.001 0.000 0.206 202 L C 2.179 178.948 176.870 -0.168 0.000 1.074 202 L CA 1.631 56.362 54.840 -0.183 0.000 0.745 202 L CB -0.621 41.363 42.059 -0.124 0.000 0.898 202 L HN 0.234 nan 8.230 nan 0.000 0.433 203 L N -1.123 120.053 121.223 -0.079 0.000 2.056 203 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 203 L C 2.373 179.242 176.870 -0.003 0.000 1.078 203 L CA 1.689 56.511 54.840 -0.029 0.000 0.749 203 L CB -1.136 40.926 42.059 0.005 0.000 0.901 203 L HN 0.301 nan 8.230 nan 0.000 0.433 204 T N 0.542 115.096 114.554 -0.001 0.000 2.737 204 T HA -0.200 4.149 4.350 -0.001 0.000 0.265 204 T C 1.851 176.490 174.700 -0.102 0.000 1.038 204 T CA 1.860 63.989 62.100 0.049 0.000 1.144 204 T CB -0.222 68.690 68.868 0.074 0.000 0.866 204 T HN 0.440 nan 8.240 nan 0.000 0.434 205 M N 0.035 119.458 119.600 -0.296 0.000 2.296 205 M HA 0.013 4.492 4.480 -0.001 0.000 0.265 205 M C 2.163 178.227 176.300 -0.393 0.000 1.064 205 M CA 1.404 56.338 55.300 -0.610 0.000 1.109 205 M CB -0.955 30.898 32.600 -1.245 0.000 1.396 205 M HN 0.175 nan 8.290 nan 0.000 0.430 206 C N 1.244 120.385 119.300 -0.266 0.000 2.522 206 C HA 0.240 4.699 4.460 -0.001 0.000 0.280 206 C C 3.226 178.199 174.990 -0.027 0.000 1.303 206 C CA 0.899 59.823 59.018 -0.156 0.000 1.709 206 C CB -0.956 26.704 27.740 -0.134 0.000 2.071 206 C HN 0.751 nan 8.230 nan 0.000 0.492 207 A N 0.883 123.728 122.820 0.042 0.000 2.125 207 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 207 A C 2.059 179.777 177.584 0.223 0.000 1.156 207 A CA 1.998 54.137 52.037 0.170 0.000 0.671 207 A CB -0.501 18.659 19.000 0.266 0.000 0.794 207 A HN 0.715 nan 8.150 nan 0.000 0.459 208 S N -2.238 113.472 115.700 0.017 0.000 2.557 208 S HA 0.230 4.699 4.470 -0.001 0.000 0.223 208 S C 0.852 175.403 174.600 -0.081 0.000 0.969 208 S CA 0.078 58.174 58.200 -0.172 0.000 0.927 208 S CB 0.144 62.988 63.200 -0.594 0.000 0.806 208 S HN 0.604 nan 8.310 nan 0.000 0.489 209 Q N 0.190 119.970 119.800 -0.033 0.000 2.093 209 Q HA 0.347 4.686 4.340 -0.001 0.000 0.217 209 Q C 0.733 176.745 176.000 0.021 0.000 0.785 209 Q CA 0.132 55.928 55.803 -0.012 0.000 1.038 209 Q CB 1.182 29.897 28.738 -0.038 0.000 1.190 209 Q HN 0.643 nan 8.270 nan 0.000 0.468 210 G N 1.426 110.252 108.800 0.042 0.000 2.143 210 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 210 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 210 G C -0.097 174.844 174.900 0.069 0.000 0.991 210 G CA 0.070 45.205 45.100 0.058 0.000 0.689 210 G HN 0.236 nan 8.290 nan 0.000 0.522 211 L N 0.039 121.305 121.223 0.073 0.000 2.322 211 L HA 0.607 4.947 4.340 -0.001 0.000 0.279 211 L C 1.044 177.990 176.870 0.126 0.000 1.036 211 L CA -1.057 53.858 54.840 0.124 0.000 0.807 211 L CB 1.148 43.302 42.059 0.158 0.000 1.226 211 L HN 0.054 nan 8.230 nan 0.000 0.433 212 R N 2.096 122.685 120.500 0.148 0.000 2.308 212 R HA 0.731 5.070 4.340 -0.001 0.000 0.305 212 R C -0.546 175.857 176.300 0.171 0.000 1.053 212 R CA -0.371 55.805 56.100 0.126 0.000 0.957 212 R CB 1.309 31.662 30.300 0.089 0.000 1.022 212 R HN 0.745 nan 8.270 nan 0.000 0.461 213 A N 1.402 124.295 122.820 0.120 0.000 2.539 213 A HA 0.838 5.157 4.320 -0.001 0.000 0.296 213 A C -0.781 176.845 177.584 0.070 0.000 1.073 213 A CA -0.598 51.511 52.037 0.119 0.000 0.700 213 A CB 2.303 21.344 19.000 0.068 0.000 1.296 213 A HN 0.760 nan 8.150 nan 0.000 0.405 214 G N -0.423 108.415 108.800 0.063 0.000 2.695 214 G HA2 0.675 4.634 3.960 -0.001 0.000 0.290 214 G HA3 0.675 4.634 3.960 -0.001 0.000 0.290 214 G C -1.266 173.652 174.900 0.030 0.000 1.410 214 G CA -0.410 44.710 45.100 0.033 0.000 0.844 214 G HN 1.100 nan 8.290 nan 0.000 0.478 215 M N 0.941 120.551 119.600 0.016 0.000 2.421 215 M HA 0.706 5.185 4.480 -0.001 0.000 0.287 215 M C -1.928 174.378 176.300 0.009 0.000 1.183 215 M CA -0.819 54.490 55.300 0.015 0.000 0.916 215 M CB 2.414 35.020 32.600 0.010 0.000 1.701 215 M HN 0.725 nan 8.290 nan 0.000 0.470 216 V N 3.432 123.352 119.914 0.011 0.000 2.925 216 V HA 1.043 5.162 4.120 -0.001 0.000 0.311 216 V C -1.745 174.357 176.094 0.014 0.000 1.104 216 V CA -0.017 62.290 62.300 0.012 0.000 0.954 216 V CB 2.133 33.961 31.823 0.009 0.000 1.022 216 V HN 1.098 nan 8.190 nan 0.000 0.427 217 A N 3.376 126.206 122.820 0.017 0.000 2.549 217 A HA 0.907 5.226 4.320 -0.001 0.000 0.297 217 A C -0.292 177.305 177.584 0.022 0.000 1.061 217 A CA -0.143 51.904 52.037 0.016 0.000 0.690 217 A CB 1.827 20.832 19.000 0.009 0.000 1.287 217 A HN 1.676 nan 8.150 nan 0.000 0.402 218 G N 0.038 108.851 108.800 0.021 0.000 2.348 218 G HA2 0.528 4.488 3.960 -0.001 0.000 0.312 218 G HA3 0.528 4.488 3.960 -0.001 0.000 0.312 218 G C -0.530 174.374 174.900 0.006 0.000 1.126 218 G CA -0.372 44.741 45.100 0.021 0.000 0.865 218 G HN 0.946 nan 8.290 nan 0.000 0.474 219 V N 3.756 123.669 119.914 -0.002 0.000 2.427 219 V HA 0.097 4.216 4.120 -0.001 0.000 0.268 219 V C 1.318 177.402 176.094 -0.017 0.000 1.046 219 V CA 0.011 62.301 62.300 -0.016 0.000 0.970 219 V CB 0.487 32.291 31.823 -0.033 0.000 1.001 219 V HN 0.769 nan 8.190 nan 0.000 0.476 220 I N 3.401 123.965 120.570 -0.010 0.000 3.708 220 I HA 0.444 4.613 4.170 -0.001 0.000 0.302 220 I C 0.443 176.557 176.117 -0.006 0.000 1.255 220 I CA 0.501 61.797 61.300 -0.008 0.000 1.362 220 I CB 0.757 38.757 38.000 0.000 0.000 1.100 220 I HN 0.428 nan 8.210 nan 0.000 0.434 221 V N 0.924 120.833 119.914 -0.007 0.000 3.216 221 V HA 0.540 4.659 4.120 -0.001 0.000 0.302 221 V C -1.930 174.154 176.094 -0.016 0.000 1.286 221 V CA -0.581 61.715 62.300 -0.006 0.000 1.048 221 V CB 2.411 34.239 31.823 0.008 0.000 1.081 221 V HN 0.379 nan 8.190 nan 0.000 0.442 222 N N 2.573 121.263 118.700 -0.015 0.000 2.558 222 N HA 0.344 5.083 4.740 -0.001 0.000 0.285 222 N C 0.656 176.161 175.510 -0.008 0.000 1.112 222 N CA -0.391 52.645 53.050 -0.023 0.000 0.857 222 N CB 1.866 40.328 38.487 -0.041 0.000 1.376 222 N HN 0.798 nan 8.380 nan 0.000 0.526 223 R N 0.836 121.337 120.500 0.000 0.000 2.237 223 R HA -0.056 4.283 4.340 -0.001 0.000 0.219 223 R C 0.969 177.279 176.300 0.018 0.000 1.080 223 R CA 1.661 57.768 56.100 0.013 0.000 0.995 223 R CB -0.625 29.687 30.300 0.020 0.000 0.875 223 R HN 0.456 nan 8.270 nan 0.000 0.462 224 T N -2.522 112.038 114.554 0.010 0.000 3.085 224 T HA 0.003 4.352 4.350 -0.001 0.000 0.263 224 T C 0.742 175.447 174.700 0.008 0.000 1.127 224 T CA 0.216 62.323 62.100 0.012 0.000 1.103 224 T CB 0.108 68.980 68.868 0.006 0.000 0.921 224 T HN 0.350 nan 8.240 nan 0.000 0.510 232 E N 0.572 120.768 120.200 -0.006 0.000 2.435 232 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 232 E C 0.862 177.456 176.600 -0.011 0.000 1.029 232 E CA 0.991 57.387 56.400 -0.007 0.000 0.865 232 E CB 0.050 29.747 29.700 -0.005 0.000 0.833 232 E HN 0.613 nan 8.360 nan 0.000 0.510 233 T N 0.947 115.492 114.554 -0.016 0.000 3.113 233 T HA -0.093 4.256 4.350 -0.001 0.000 0.263 233 T C 1.553 176.238 174.700 -0.025 0.000 1.143 233 T CA 0.391 62.475 62.100 -0.026 0.000 1.090 233 T CB -0.024 68.824 68.868 -0.033 0.000 0.922 233 T HN 0.207 nan 8.240 nan 0.000 0.521 234 M N 1.018 120.609 119.600 -0.015 0.000 2.099 234 M HA -0.059 4.420 4.480 -0.001 0.000 0.262 234 M C 2.051 178.346 176.300 -0.008 0.000 1.067 234 M CA 1.713 57.007 55.300 -0.011 0.000 1.124 234 M CB -0.037 32.559 32.600 -0.007 0.000 1.353 234 M HN -0.048 nan 8.290 nan 0.000 0.410 235 K N -0.407 119.989 120.400 -0.007 0.000 2.103 235 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 235 K C 2.050 178.654 176.600 0.006 0.000 1.052 235 K CA 1.484 57.770 56.287 -0.002 0.000 0.945 235 K CB -0.089 32.410 32.500 -0.003 0.000 0.722 235 K HN 0.545 nan 8.250 nan 0.000 0.443 236 Q N -0.253 119.548 119.800 0.001 0.000 2.119 236 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 236 Q C 1.866 177.875 176.000 0.015 0.000 0.972 236 Q CA 1.533 57.343 55.803 0.012 0.000 0.847 236 Q CB -0.039 28.689 28.738 -0.017 0.000 0.903 236 Q HN 0.269 nan 8.270 nan 0.000 0.433 237 T N 0.975 115.516 114.554 -0.022 0.000 2.857 237 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 237 T C 1.623 176.348 174.700 0.042 0.000 1.048 237 T CA 0.874 62.962 62.100 -0.021 0.000 1.139 237 T CB -0.046 68.798 68.868 -0.040 0.000 0.874 237 T HN 0.302 nan 8.240 nan 0.000 0.455 238 E N 0.892 121.108 120.200 0.026 0.000 2.106 238 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 238 E C 2.208 178.829 176.600 0.035 0.000 0.984 238 E CA 0.845 57.259 56.400 0.023 0.000 0.806 238 E CB 0.010 29.713 29.700 0.004 0.000 0.750 238 E HN 0.349 nan 8.360 nan 0.000 0.458 239 S N -0.452 115.278 115.700 0.051 0.000 2.383 239 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 239 S C 1.687 176.332 174.600 0.075 0.000 1.026 239 S CA 0.508 58.738 58.200 0.051 0.000 0.981 239 S CB -0.293 62.941 63.200 0.056 0.000 0.818 239 S HN 0.420 nan 8.310 nan 0.000 0.472 240 H N 0.770 119.832 119.070 -0.013 0.000 2.326 240 H HA -0.010 4.546 4.556 -0.001 0.000 0.301 240 H C 2.458 177.779 175.328 -0.012 0.000 1.081 240 H CA 1.351 57.393 56.048 -0.011 0.000 1.334 240 H CB -0.126 29.632 29.762 -0.007 0.000 1.385 240 H HN 0.440 nan 8.280 nan 0.000 0.504 241 A N 0.407 123.295 122.820 0.112 0.000 1.930 241 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 241 A C 2.682 180.274 177.584 0.012 0.000 1.175 241 A CA 1.211 53.279 52.037 0.051 0.000 0.627 241 A CB -0.650 18.375 19.000 0.042 0.000 0.815 241 A HN 0.213 nan 8.150 nan 0.000 0.443 242 V N -0.253 119.663 119.914 0.005 0.000 2.427 242 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 242 V C 2.449 178.525 176.094 -0.031 0.000 1.051 242 V CA 2.268 64.558 62.300 -0.017 0.000 1.048 242 V CB -0.572 31.237 31.823 -0.023 0.000 0.666 242 V HN 0.551 nan 8.190 nan 0.000 0.456 243 K N -0.149 120.225 120.400 -0.043 0.000 2.097 243 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 243 K C 1.936 178.498 176.600 -0.063 0.000 1.049 243 K CA 1.559 57.806 56.287 -0.068 0.000 0.933 243 K CB -0.232 32.195 32.500 -0.121 0.000 0.717 243 K HN 0.409 nan 8.250 nan 0.000 0.442 244 I N -0.537 120.000 120.570 -0.054 0.000 2.286 244 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 244 I C 2.137 178.235 176.117 -0.031 0.000 1.104 244 I CA 0.668 61.942 61.300 -0.043 0.000 1.397 244 I CB -0.105 37.880 38.000 -0.025 0.000 1.072 244 I HN 0.006 nan 8.210 nan 0.000 0.417 245 V N 0.278 120.178 119.914 -0.023 0.000 2.515 245 V HA -0.172 3.947 4.120 -0.001 0.000 0.250 245 V C 2.302 178.382 176.094 -0.023 0.000 1.058 245 V CA 1.522 63.811 62.300 -0.019 0.000 1.064 245 V CB 0.217 32.034 31.823 -0.010 0.000 0.675 245 V HN 0.205 nan 8.190 nan 0.000 0.461 246 V N 0.102 119.999 119.914 -0.028 0.000 2.379 246 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 246 V C 2.517 178.593 176.094 -0.029 0.000 1.044 246 V CA 2.148 64.431 62.300 -0.028 0.000 1.036 246 V CB -0.575 31.230 31.823 -0.030 0.000 0.664 246 V HN 0.670 nan 8.190 nan 0.000 0.453 247 E N 0.918 121.097 120.200 -0.035 0.000 2.153 247 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 247 E C 2.048 178.628 176.600 -0.034 0.000 0.988 247 E CA 1.603 57.982 56.400 -0.035 0.000 0.811 247 E CB -0.376 29.298 29.700 -0.042 0.000 0.746 247 E HN 0.519 nan 8.360 nan 0.000 0.466 248 A N 0.691 123.491 122.820 -0.034 0.000 1.897 248 A HA 0.071 4.390 4.320 -0.001 0.000 0.215 248 A C 2.447 180.011 177.584 -0.033 0.000 1.181 248 A CA 1.689 53.705 52.037 -0.036 0.000 0.620 248 A CB -0.956 18.024 19.000 -0.034 0.000 0.821 248 A HN 0.374 nan 8.150 nan 0.000 0.443 249 A N 0.131 122.934 122.820 -0.029 0.000 1.940 249 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 249 A C 2.218 179.786 177.584 -0.027 0.000 1.176 249 A CA 1.534 53.554 52.037 -0.029 0.000 0.631 249 A CB -0.519 18.465 19.000 -0.027 0.000 0.814 249 A HN 0.537 nan 8.150 nan 0.000 0.446 250 R N -0.646 119.838 120.500 -0.026 0.000 2.096 250 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 250 R C 2.187 178.473 176.300 -0.023 0.000 1.127 250 R CA 1.537 57.623 56.100 -0.023 0.000 0.968 250 R CB -0.327 29.960 30.300 -0.022 0.000 0.861 250 R HN 0.532 nan 8.270 nan 0.000 0.440 251 R N 0.396 120.879 120.500 -0.027 0.000 2.236 251 R HA 0.047 4.386 4.340 -0.001 0.000 0.208 251 R C 1.682 177.967 176.300 -0.026 0.000 1.036 251 R CA 0.634 56.717 56.100 -0.028 0.000 1.001 251 R CB 0.049 30.327 30.300 -0.036 0.000 0.896 251 R HN 0.180 nan 8.270 nan 0.000 0.464 252 L N 0.511 121.717 121.223 -0.027 0.000 2.667 252 L HA 0.209 4.548 4.340 -0.001 0.000 0.232 252 L C 0.613 177.470 176.870 -0.022 0.000 1.138 252 L CA -0.226 54.599 54.840 -0.025 0.000 0.921 252 L CB 0.135 42.177 42.059 -0.028 0.000 1.180 252 L HN 0.063 nan 8.230 nan 0.000 0.487 253 L N 0.000 121.211 121.223 -0.021 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502