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 2nvt_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 Q N -0.482 119.318 119.800 -0.000 0.000 2.620 3 Q HA 0.110 4.450 4.340 0.000 0.000 0.348 3 Q C -0.463 175.540 176.000 0.004 0.000 0.675 3 Q CA -0.623 55.181 55.803 0.002 0.000 0.985 3 Q CB 0.318 29.057 28.738 0.002 0.000 1.186 3 Q HN 0.409 nan 8.270 nan 0.000 0.490 4 E N 0.783 120.987 120.200 0.005 0.000 2.347 4 E HA -0.113 4.237 4.350 0.000 0.000 0.196 4 E C 1.190 177.796 176.600 0.011 0.000 1.008 4 E CA 0.738 57.142 56.400 0.007 0.000 0.852 4 E CB -0.012 29.692 29.700 0.007 0.000 0.783 4 E HN 0.301 nan 8.360 nan 0.000 0.505 5 N N 1.690 120.396 118.700 0.011 0.000 2.166 5 N HA -0.203 4.537 4.740 0.000 0.000 0.186 5 N C 1.712 177.233 175.510 0.019 0.000 1.019 5 N CA 1.371 54.430 53.050 0.015 0.000 0.856 5 N CB 0.013 38.508 38.487 0.012 0.000 0.993 5 N HN 0.010 nan 8.380 nan 0.000 0.426 6 E N 0.530 120.739 120.200 0.014 0.000 2.107 6 E HA 0.018 4.368 4.350 0.000 0.000 0.191 6 E C 1.775 178.387 176.600 0.021 0.000 0.982 6 E CA 0.855 57.264 56.400 0.015 0.000 0.809 6 E CB -0.133 29.569 29.700 0.004 0.000 0.756 6 E HN 0.159 nan 8.360 nan 0.000 0.459 7 R N 0.305 120.816 120.500 0.018 0.000 2.200 7 R HA -0.088 4.252 4.340 0.000 0.000 0.234 7 R C 1.842 178.157 176.300 0.025 0.000 1.127 7 R CA 1.154 57.267 56.100 0.020 0.000 0.989 7 R CB -0.499 29.809 30.300 0.014 0.000 0.869 7 R HN 0.401 nan 8.270 nan 0.000 0.459 8 N N -0.025 118.692 118.700 0.027 0.000 2.432 8 N HA 0.046 4.786 4.740 0.000 0.000 0.174 8 N C 1.809 177.348 175.510 0.048 0.000 1.037 8 N CA 0.019 53.088 53.050 0.031 0.000 0.892 8 N CB 0.326 38.830 38.487 0.028 0.000 1.049 8 N HN 0.074 nan 8.380 nan 0.000 0.442 9 I N 0.236 120.841 120.570 0.058 0.000 2.142 9 I HA -0.236 3.934 4.170 0.000 0.000 0.240 9 I C 2.520 178.684 176.117 0.078 0.000 1.078 9 I CA 0.872 62.227 61.300 0.091 0.000 1.343 9 I CB -0.485 37.570 38.000 0.091 0.000 1.046 9 I HN 0.126 nan 8.210 nan 0.000 0.405 10 S N 0.697 116.442 115.700 0.074 0.000 2.383 10 S HA -0.184 4.286 4.470 0.000 0.000 0.229 10 S C 2.163 176.835 174.600 0.120 0.000 1.030 10 S CA 1.419 59.700 58.200 0.134 0.000 1.002 10 S CB -0.197 63.067 63.200 0.107 0.000 0.829 10 S HN 0.308 nan 8.310 nan 0.000 0.467 11 R N -0.176 120.355 120.500 0.051 0.000 2.148 11 R HA 0.044 4.384 4.340 0.000 0.000 0.223 11 R C 2.201 178.492 176.300 -0.015 0.000 1.088 11 R CA 1.116 57.221 56.100 0.008 0.000 0.985 11 R CB -0.353 29.948 30.300 0.002 0.000 0.880 11 R HN 0.382 nan 8.270 nan 0.000 0.451 12 L N -0.265 120.960 121.223 0.002 0.000 2.131 12 L HA -0.070 4.270 4.340 0.000 0.000 0.206 12 L C 1.893 178.679 176.870 -0.139 0.000 1.087 12 L CA 1.410 56.246 54.840 -0.007 0.000 0.767 12 L CB -0.535 41.555 42.059 0.052 0.000 0.917 12 L HN 0.202 nan 8.230 nan 0.000 0.441 13 W N 0.688 121.684 121.300 -0.506 0.000 2.363 13 W HA -0.177 4.483 4.660 0.000 0.000 0.296 13 W C 2.682 178.971 176.519 -0.385 0.000 1.212 13 W CA 1.996 58.796 57.345 -0.909 0.000 1.260 13 W CB -0.223 28.686 29.460 -0.917 0.000 1.131 13 W HN 0.076 nan 8.180 nan 0.000 0.530 14 R N 0.050 120.263 120.500 -0.478 0.000 2.119 14 R HA -0.020 4.320 4.340 0.000 0.000 0.222 14 R C 2.309 178.408 176.300 -0.335 0.000 1.088 14 R CA 1.252 57.005 56.100 -0.579 0.000 0.984 14 R CB -0.531 29.554 30.300 -0.358 0.000 0.884 14 R HN 0.204 nan 8.270 nan 0.000 0.447 15 A N 0.663 123.376 122.820 -0.179 0.000 1.902 15 A HA -0.203 4.117 4.320 0.000 0.000 0.217 15 A C 1.878 179.464 177.584 0.003 0.000 1.181 15 A CA 1.187 53.180 52.037 -0.073 0.000 0.623 15 A CB -0.726 18.277 19.000 0.004 0.000 0.818 15 A HN 0.462 nan 8.150 nan 0.000 0.443 16 F N 0.926 120.778 119.950 -0.163 0.000 2.025 16 F HA -0.261 4.266 4.527 0.000 0.000 0.297 16 F C 2.423 178.125 175.800 -0.164 0.000 1.132 16 F CA 2.461 60.368 58.000 -0.156 0.000 1.191 16 F CB -0.502 38.273 39.000 -0.374 0.000 0.963 16 F HN 0.265 nan 8.300 nan 0.000 0.481 17 R N -0.292 120.058 120.500 -0.249 0.000 2.140 17 R HA -0.218 4.122 4.340 0.000 0.000 0.250 17 R C 1.953 178.070 176.300 -0.305 0.000 1.150 17 R CA 2.358 58.252 56.100 -0.344 0.000 0.966 17 R CB -1.096 28.934 30.300 -0.450 0.000 0.869 17 R HN 0.357 nan 8.270 nan 0.000 0.445 18 T N 0.153 114.549 114.554 -0.264 0.000 3.007 18 T HA -0.022 4.328 4.350 0.000 0.000 0.270 18 T C 1.606 176.201 174.700 -0.174 0.000 1.107 18 T CA 1.081 63.055 62.100 -0.210 0.000 1.118 18 T CB 0.072 68.819 68.868 -0.202 0.000 0.889 18 T HN 0.108 nan 8.240 nan 0.000 0.506 19 V N 1.624 121.413 119.914 -0.209 0.000 2.346 19 V HA -0.105 4.015 4.120 0.000 0.000 0.244 19 V C 2.508 178.482 176.094 -0.200 0.000 1.037 19 V CA 1.169 63.339 62.300 -0.216 0.000 1.029 19 V CB -0.335 31.402 31.823 -0.144 0.000 0.663 19 V HN 0.414 nan 8.190 nan 0.000 0.454 20 K N 0.495 120.747 120.400 -0.245 0.000 2.009 20 K HA -0.253 4.067 4.320 0.000 0.000 0.210 20 K C 2.020 178.541 176.600 -0.132 0.000 1.049 20 K CA 1.833 57.999 56.287 -0.202 0.000 0.929 20 K CB -0.517 31.796 32.500 -0.312 0.000 0.714 20 K HN 0.524 nan 8.250 nan 0.000 0.440 21 E N 0.713 120.843 120.200 -0.116 0.000 2.130 21 E HA -0.192 4.159 4.350 0.000 0.000 0.196 21 E C 2.049 178.657 176.600 0.013 0.000 0.998 21 E CA 1.394 57.780 56.400 -0.024 0.000 0.806 21 E CB -0.111 29.581 29.700 -0.013 0.000 0.738 21 E HN 0.300 nan 8.360 nan 0.000 0.459 22 M N 0.216 119.775 119.600 -0.068 0.000 2.123 22 M HA -0.125 4.355 4.480 0.000 0.000 0.263 22 M C 2.150 178.276 176.300 -0.291 0.000 1.069 22 M CA 1.225 56.349 55.300 -0.292 0.000 1.133 22 M CB 0.124 32.430 32.600 -0.489 0.000 1.356 22 M HN -0.011 nan 8.290 nan 0.000 0.415 23 V N 2.300 122.088 119.914 -0.210 0.000 2.343 23 V HA -0.314 3.806 4.120 0.000 0.000 0.247 23 V C 2.466 178.567 176.094 0.012 0.000 1.051 23 V CA 2.442 64.654 62.300 -0.147 0.000 1.036 23 V CB -1.187 30.559 31.823 -0.129 0.000 0.654 23 V HN 0.635 nan 8.190 nan 0.000 0.451 24 K N 0.170 120.576 120.400 0.011 0.000 2.057 24 K HA -0.224 4.096 4.320 0.000 0.000 0.207 24 K C 1.611 178.253 176.600 0.071 0.000 1.049 24 K CA 2.140 58.466 56.287 0.064 0.000 0.931 24 K CB -0.544 31.967 32.500 0.019 0.000 0.714 24 K HN 0.321 nan 8.250 nan 0.000 0.440 25 D N 0.646 121.066 120.400 0.034 0.000 2.263 25 D HA -0.088 4.552 4.640 0.000 0.000 0.208 25 D C 1.874 178.183 176.300 0.015 0.000 0.971 25 D CA 0.648 54.677 54.000 0.048 0.000 0.867 25 D CB -0.013 40.839 40.800 0.087 0.000 0.929 25 D HN 0.216 nan 8.370 nan 0.000 0.492 26 R N -0.620 119.876 120.500 -0.006 0.000 2.189 26 R HA 0.051 4.391 4.340 0.000 0.000 0.218 26 R C 1.408 177.740 176.300 0.053 0.000 1.074 26 R CA 1.070 57.183 56.100 0.023 0.000 0.991 26 R CB 0.223 30.565 30.300 0.071 0.000 0.883 26 R HN 0.315 nan 8.270 nan 0.000 0.457 27 G N -1.352 107.499 108.800 0.086 0.000 2.370 27 G HA2 -0.181 3.779 3.960 0.000 0.000 0.174 27 G HA3 -0.181 3.779 3.960 0.000 0.000 0.174 27 G C -0.258 174.603 174.900 -0.065 0.000 1.002 27 G CA -0.588 44.488 45.100 -0.040 0.000 0.730 27 G HN 0.163 nan 8.290 nan 0.000 0.497 28 Y N -0.452 119.883 120.300 0.059 0.000 2.408 28 Y HA 0.710 5.260 4.550 0.000 0.000 0.324 28 Y C 0.208 176.214 175.900 0.177 0.000 1.302 28 Y CA -1.266 56.906 58.100 0.121 0.000 1.384 28 Y CB 0.610 39.131 38.460 0.102 0.000 1.367 28 Y HN 0.062 nan 8.280 nan 0.000 0.525 29 F N 2.391 122.477 119.950 0.227 0.000 2.361 29 F HA 0.611 5.138 4.527 0.000 0.000 0.364 29 F C -1.410 174.460 175.800 0.116 0.000 1.120 29 F CA -0.960 57.123 58.000 0.137 0.000 1.102 29 F CB -0.174 38.895 39.000 0.115 0.000 1.183 29 F HN 0.188 nan 8.300 nan 0.000 0.476 30 I N 4.360 124.648 120.570 -0.470 0.000 2.607 30 I HA 0.233 4.403 4.170 0.000 0.000 0.290 30 I C -0.471 175.346 176.117 -0.500 0.000 1.129 30 I CA -0.518 60.506 61.300 -0.459 0.000 1.042 30 I CB 2.507 40.383 38.000 -0.206 0.000 1.242 30 I HN 0.572 nan 8.210 nan 0.000 0.421 31 T N 1.324 115.595 114.554 -0.470 0.000 2.884 31 T HA 0.149 4.499 4.350 0.000 0.000 0.298 31 T C 0.762 175.377 174.700 -0.142 0.000 0.998 31 T CA -0.506 61.431 62.100 -0.272 0.000 1.124 31 T CB 1.372 70.133 68.868 -0.178 0.000 0.931 31 T HN 0.641 nan 8.240 nan 0.000 0.531 32 Q N 1.056 120.806 119.800 -0.084 0.000 2.226 32 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 32 Q C 2.061 178.049 176.000 -0.020 0.000 0.975 32 Q CA 1.686 57.464 55.803 -0.042 0.000 0.866 32 Q CB -0.228 28.499 28.738 -0.017 0.000 0.915 32 Q HN 0.881 nan 8.270 nan 0.000 0.440 33 E N -0.217 119.973 120.200 -0.016 0.000 2.208 33 E HA -0.206 4.144 4.350 0.000 0.000 0.193 33 E C 1.517 178.126 176.600 0.016 0.000 0.988 33 E CA 0.871 57.276 56.400 0.008 0.000 0.828 33 E CB 0.048 29.756 29.700 0.013 0.000 0.763 33 E HN 0.580 nan 8.360 nan 0.000 0.478 34 E N -0.157 120.034 120.200 -0.016 0.000 2.208 34 E HA -0.119 4.231 4.350 0.000 0.000 0.193 34 E C 1.888 178.498 176.600 0.016 0.000 0.988 34 E CA 0.597 56.993 56.400 -0.006 0.000 0.828 34 E CB 0.346 30.003 29.700 -0.073 0.000 0.763 34 E HN 0.086 nan 8.360 nan 0.000 0.478 35 V N 0.930 120.835 119.914 -0.015 0.000 2.255 35 V HA -0.165 3.955 4.120 0.000 0.000 0.243 35 V C 1.088 177.210 176.094 0.047 0.000 1.038 35 V CA 1.634 63.924 62.300 -0.017 0.000 1.008 35 V CB -0.352 31.446 31.823 -0.042 0.000 0.645 35 V HN 0.159 nan 8.190 nan 0.000 0.449 36 E N 0.896 121.131 120.200 0.059 0.000 3.187 36 E HA 0.070 4.420 4.350 0.000 0.000 0.297 36 E C -0.040 176.661 176.600 0.169 0.000 1.515 36 E CA -0.010 56.452 56.400 0.104 0.000 1.641 36 E CB -0.566 29.179 29.700 0.074 0.000 1.314 36 E HN 0.414 nan 8.360 nan 0.000 0.462 37 L N 1.368 122.741 121.223 0.250 0.000 2.342 37 L HA 0.300 4.640 4.340 0.000 0.000 0.285 37 L C -2.323 174.803 176.870 0.426 0.000 1.095 37 L CA -2.114 52.912 54.840 0.310 0.000 0.843 37 L CB 0.555 42.844 42.059 0.384 0.000 1.201 37 L HN 0.021 nan 8.230 nan 0.000 0.445 38 P HA -0.075 nan 4.420 nan 0.000 0.268 38 P C 0.528 177.714 177.300 -0.190 0.000 1.208 38 P CA -0.257 62.901 63.100 0.097 0.000 0.777 38 P CB 0.718 32.436 31.700 0.029 0.000 0.875 39 L N 2.910 123.733 121.223 -0.667 0.000 2.012 39 L HA -0.223 4.117 4.340 0.000 0.000 0.210 39 L C 1.966 178.592 176.870 -0.407 0.000 1.073 39 L CA 1.943 56.180 54.840 -1.006 0.000 0.748 39 L CB -1.046 40.379 42.059 -1.058 0.000 0.891 39 L HN 0.335 nan 8.230 nan 0.000 0.431 40 E N 0.121 120.170 120.200 -0.253 0.000 2.200 40 E HA -0.297 4.053 4.350 0.000 0.000 0.211 40 E C 1.727 178.265 176.600 -0.102 0.000 1.048 40 E CA 2.014 58.330 56.400 -0.139 0.000 0.851 40 E CB -0.501 29.143 29.700 -0.093 0.000 0.747 40 E HN 0.700 nan 8.360 nan 0.000 0.462 41 D N -1.226 119.128 120.400 -0.076 0.000 2.327 41 D HA -0.020 4.620 4.640 0.000 0.000 0.205 41 D C 1.738 178.037 176.300 -0.002 0.000 0.989 41 D CA -0.017 53.964 54.000 -0.032 0.000 0.873 41 D CB -0.293 40.517 40.800 0.017 0.000 0.955 41 D HN 0.104 nan 8.370 nan 0.000 0.515 42 F N 2.627 122.489 119.950 -0.147 0.000 2.146 42 F HA -0.065 4.462 4.527 0.000 0.000 0.298 42 F C 2.020 177.778 175.800 -0.069 0.000 1.096 42 F CA 1.246 59.197 58.000 -0.082 0.000 1.275 42 F CB 0.129 38.986 39.000 -0.238 0.000 1.008 42 F HN -0.266 nan 8.300 nan 0.000 0.480 43 K N 0.033 120.410 120.400 -0.037 0.000 2.360 43 K HA -0.073 4.247 4.320 0.000 0.000 0.201 43 K C 2.108 178.620 176.600 -0.147 0.000 1.046 43 K CA 0.767 57.002 56.287 -0.086 0.000 0.945 43 K CB -0.326 32.135 32.500 -0.066 0.000 0.750 43 K HN 0.344 nan 8.250 nan 0.000 0.464 44 A N 2.312 125.034 122.820 -0.162 0.000 1.843 44 A HA -0.132 4.188 4.320 0.000 0.000 0.213 44 A C 1.893 179.316 177.584 -0.269 0.000 1.202 44 A CA 1.133 53.065 52.037 -0.175 0.000 0.607 44 A CB -0.050 18.867 19.000 -0.139 0.000 0.847 44 A HN 0.114 nan 8.150 nan 0.000 0.445 45 K N -1.515 118.633 120.400 -0.420 0.000 2.137 45 K HA 0.017 4.337 4.320 0.000 0.000 0.202 45 K C 1.084 177.197 176.600 -0.813 0.000 1.052 45 K CA 1.180 57.050 56.287 -0.694 0.000 0.961 45 K CB -0.258 31.609 32.500 -1.056 0.000 0.741 45 K HN 0.647 nan 8.250 nan 0.000 0.452 46 Y N 0.363 120.362 120.300 -0.502 0.000 2.445 46 Y HA 0.210 4.760 4.550 0.000 0.000 0.247 46 Y C 0.718 176.390 175.900 -0.379 0.000 1.129 46 Y CA -0.920 56.858 58.100 -0.536 0.000 1.251 46 Y CB 0.432 38.317 38.460 -0.959 0.000 1.176 46 Y HN -0.122 nan 8.280 nan 0.000 0.522 47 C N 3.575 122.757 119.300 -0.197 0.000 2.555 47 C HA 0.068 4.528 4.460 0.000 0.000 0.385 47 C C 0.864 175.801 174.990 -0.087 0.000 1.296 47 C CA -1.123 57.832 59.018 -0.105 0.000 1.757 47 C CB -1.311 26.378 27.740 -0.083 0.000 2.445 47 C HN 0.447 nan 8.230 nan 0.000 0.571 48 D N 2.527 122.896 120.400 -0.052 0.000 2.354 48 D HA -0.069 4.571 4.640 0.000 0.000 0.238 48 D C 1.332 177.610 176.300 -0.037 0.000 1.250 48 D CA 0.669 54.646 54.000 -0.039 0.000 0.911 48 D CB 0.740 41.530 40.800 -0.016 0.000 1.163 48 D HN 0.596 nan 8.370 nan 0.000 0.456 49 S N 1.591 117.272 115.700 -0.031 0.000 2.419 49 S HA -0.216 4.254 4.470 0.000 0.000 0.235 49 S C 1.880 176.466 174.600 -0.022 0.000 1.019 49 S CA 0.880 59.062 58.200 -0.029 0.000 0.982 49 S CB -0.210 62.976 63.200 -0.024 0.000 0.789 49 S HN 0.520 nan 8.310 nan 0.000 0.490 50 M N 1.083 120.674 119.600 -0.016 0.000 2.155 50 M HA 0.231 4.711 4.480 0.000 0.000 0.258 50 M C 1.700 177.991 176.300 -0.014 0.000 1.092 50 M CA 1.398 56.691 55.300 -0.012 0.000 1.153 50 M CB -2.044 30.553 32.600 -0.005 0.000 1.316 50 M HN 0.632 nan 8.290 nan 0.000 0.431 51 G N 2.026 110.819 108.800 -0.012 0.000 2.623 51 G HA2 -0.245 3.715 3.960 0.000 0.000 0.281 51 G HA3 -0.245 3.715 3.960 0.000 0.000 0.281 51 G C -0.158 174.741 174.900 -0.002 0.000 1.087 51 G CA 0.313 45.405 45.100 -0.013 0.000 1.244 51 G HN 0.517 nan 8.290 nan 0.000 0.544 52 R N -1.167 119.339 120.500 0.009 0.000 2.939 52 R HA -0.163 4.177 4.340 0.000 0.000 0.255 52 R C -2.370 173.937 176.300 0.012 0.000 0.882 52 R CA 1.007 57.114 56.100 0.013 0.000 0.658 52 R CB -0.693 29.612 30.300 0.009 0.000 1.447 52 R HN 0.511 nan 8.270 nan 0.000 0.506 53 P HA 0.065 nan 4.420 nan 0.000 0.286 53 P C -0.819 176.495 177.300 0.022 0.000 1.321 53 P CA -0.335 62.774 63.100 0.016 0.000 0.790 53 P CB 1.401 33.133 31.700 0.053 0.000 0.897 54 Q N 2.752 122.559 119.800 0.011 0.000 2.296 54 Q HA 0.136 4.476 4.340 0.000 0.000 0.262 54 Q C 1.259 177.280 176.000 0.034 0.000 0.981 54 Q CA -0.019 55.800 55.803 0.027 0.000 0.905 54 Q CB 0.668 29.422 28.738 0.026 0.000 1.186 54 Q HN 0.286 nan 8.270 nan 0.000 0.399 55 R N 2.574 123.103 120.500 0.048 0.000 2.075 55 R HA -0.050 4.290 4.340 0.000 0.000 0.226 55 R C 1.339 177.687 176.300 0.080 0.000 1.114 55 R CA 0.786 56.916 56.100 0.050 0.000 0.972 55 R CB 0.054 30.411 30.300 0.095 0.000 0.869 55 R HN 0.520 nan 8.270 nan 0.000 0.437 56 K N 0.470 120.930 120.400 0.100 0.000 2.589 56 K HA -0.136 4.184 4.320 0.000 0.000 0.195 56 K C 1.605 178.296 176.600 0.151 0.000 1.042 56 K CA 0.911 57.277 56.287 0.132 0.000 0.940 56 K CB 0.045 32.618 32.500 0.121 0.000 0.776 56 K HN 0.104 nan 8.250 nan 0.000 0.487 57 M N -0.741 118.940 119.600 0.136 0.000 2.461 57 M HA 0.087 4.567 4.480 0.000 0.000 0.255 57 M C 1.404 177.849 176.300 0.242 0.000 1.137 57 M CA 0.371 55.776 55.300 0.175 0.000 1.086 57 M CB 0.431 33.113 32.600 0.138 0.000 1.356 57 M HN 0.104 nan 8.290 nan 0.000 0.487 58 M N -0.457 119.213 119.600 0.118 0.000 2.229 58 M HA -0.012 4.468 4.480 0.000 0.000 0.264 58 M C 0.539 176.934 176.300 0.159 0.000 1.063 58 M CA 0.493 55.761 55.300 -0.053 0.000 1.114 58 M CB -0.527 31.776 32.600 -0.494 0.000 1.387 58 M HN 0.028 nan 8.290 nan 0.000 0.420 59 S N 2.155 117.910 115.700 0.090 0.000 2.575 59 S HA 0.158 4.628 4.470 0.000 0.000 0.295 59 S C -0.366 174.012 174.600 -0.371 0.000 1.267 59 S CA 0.061 58.115 58.200 -0.243 0.000 1.074 59 S CB -0.474 62.592 63.200 -0.224 0.000 0.829 59 S HN 0.301 nan 8.310 nan 0.000 0.497 60 F N 0.027 119.538 119.950 -0.732 0.000 2.613 60 F HA 0.615 5.142 4.527 0.000 0.000 0.310 60 F C -0.588 175.097 175.800 -0.192 0.000 1.085 60 F CA -1.378 56.454 58.000 -0.281 0.000 0.945 60 F CB 1.184 40.169 39.000 -0.025 0.000 1.298 60 F HN 0.436 nan 8.300 nan 0.000 0.455 61 Q N 1.607 121.729 119.800 0.536 0.000 2.317 61 Q HA 0.771 5.111 4.340 0.000 0.000 0.229 61 Q C -1.327 174.969 176.000 0.493 0.000 0.984 61 Q CA -0.697 55.469 55.803 0.605 0.000 0.911 61 Q CB 1.634 30.823 28.738 0.750 0.000 1.217 61 Q HN 1.087 nan 8.270 nan 0.000 0.501 62 A N 2.679 125.749 122.820 0.416 0.000 2.486 62 A HA 0.614 4.934 4.320 0.000 0.000 0.300 62 A C -1.619 176.256 177.584 0.485 0.000 1.048 62 A CA -0.877 51.381 52.037 0.369 0.000 0.696 62 A CB 1.497 20.560 19.000 0.105 0.000 1.278 62 A HN 0.800 nan 8.150 nan 0.000 0.405 63 N N 2.241 121.246 118.700 0.508 0.000 2.258 63 N HA 0.616 5.356 4.740 0.000 0.000 0.299 63 N C -3.058 172.666 175.510 0.356 0.000 1.047 63 N CA -1.346 51.956 53.050 0.419 0.000 0.814 63 N CB 2.354 41.009 38.487 0.279 0.000 1.413 63 N HN 0.417 nan 8.380 nan 0.000 0.478 64 P HA 0.073 nan 4.420 nan 0.000 0.270 64 P C -0.287 177.031 177.300 0.030 0.000 1.223 64 P CA 0.027 63.084 63.100 -0.073 0.000 0.785 64 P CB 0.369 31.972 31.700 -0.162 0.000 0.923 65 T N 1.507 116.084 114.554 0.038 0.000 2.913 65 T HA 0.052 4.402 4.350 0.000 0.000 0.297 65 T C 1.390 176.092 174.700 0.004 0.000 1.029 65 T CA -0.164 61.961 62.100 0.041 0.000 1.104 65 T CB 0.365 69.295 68.868 0.104 0.000 0.964 65 T HN 0.337 nan 8.240 nan 0.000 0.532 66 E N 1.070 121.255 120.200 -0.026 0.000 2.187 66 E HA -0.195 4.155 4.350 0.000 0.000 0.199 66 E C 2.043 178.647 176.600 0.008 0.000 1.004 66 E CA 1.359 57.749 56.400 -0.017 0.000 0.813 66 E CB -0.168 29.513 29.700 -0.033 0.000 0.736 66 E HN 0.838 nan 8.360 nan 0.000 0.468 67 E N -0.082 120.133 120.200 0.025 0.000 2.058 67 E HA -0.172 4.178 4.350 0.000 0.000 0.194 67 E C 1.754 178.390 176.600 0.061 0.000 0.997 67 E CA 2.038 58.463 56.400 0.041 0.000 0.801 67 E CB -0.278 29.459 29.700 0.062 0.000 0.746 67 E HN 0.129 nan 8.360 nan 0.000 0.450 68 S N 0.172 115.925 115.700 0.089 0.000 2.377 68 S HA 0.001 4.471 4.470 0.000 0.000 0.223 68 S C 1.807 176.508 174.600 0.168 0.000 1.030 68 S CA 0.791 59.099 58.200 0.180 0.000 0.970 68 S CB -0.141 63.124 63.200 0.108 0.000 0.830 68 S HN 0.273 nan 8.310 nan 0.000 0.473 69 I N 2.015 122.629 120.570 0.074 0.000 2.530 69 I HA -0.118 4.052 4.170 0.000 0.000 0.257 69 I C 2.450 178.586 176.117 0.031 0.000 1.179 69 I CA 0.899 62.231 61.300 0.053 0.000 1.440 69 I CB -1.339 36.672 38.000 0.020 0.000 1.087 69 I HN 0.296 nan 8.210 nan 0.000 0.440 70 S N 0.661 116.367 115.700 0.010 0.000 2.329 70 S HA -0.152 4.318 4.470 0.000 0.000 0.215 70 S C 2.064 176.609 174.600 -0.091 0.000 1.031 70 S CA 1.133 59.315 58.200 -0.031 0.000 0.985 70 S CB 0.117 63.297 63.200 -0.033 0.000 0.917 70 S HN 0.328 nan 8.310 nan 0.000 0.441 71 K N -0.224 120.068 120.400 -0.180 0.000 1.985 71 K HA -0.055 4.265 4.320 0.000 0.000 0.210 71 K C -0.322 175.958 176.600 -0.533 0.000 1.047 71 K CA 1.215 57.190 56.287 -0.519 0.000 0.932 71 K CB -0.149 31.756 32.500 -0.991 0.000 0.716 71 K HN 0.438 nan 8.250 nan 0.000 0.439 72 F N -0.248 119.697 119.950 -0.008 0.000 2.552 72 F HA 0.329 4.856 4.527 0.000 0.000 0.369 72 F C -2.301 173.490 175.800 -0.016 0.000 1.112 72 F CA -3.051 54.945 58.000 -0.006 0.000 1.129 72 F CB 1.062 40.060 39.000 -0.004 0.000 1.360 72 F HN -0.095 nan 8.300 nan 0.000 0.473 73 P HA -0.107 nan 4.420 nan 0.000 0.225 73 P C 0.905 178.252 177.300 0.078 0.000 1.148 73 P CA 1.207 64.359 63.100 0.086 0.000 0.779 73 P CB 0.366 32.094 31.700 0.047 0.000 0.780 74 D N -0.937 119.521 120.400 0.097 0.000 2.219 74 D HA -0.066 4.574 4.640 0.000 0.000 0.205 74 D C 1.124 177.457 176.300 0.054 0.000 0.970 74 D CA 0.501 54.544 54.000 0.071 0.000 0.851 74 D CB -0.334 40.513 40.800 0.078 0.000 0.943 74 D HN 0.258 nan 8.370 nan 0.000 0.488 75 M N 0.302 119.921 119.600 0.031 0.000 2.238 75 M HA 0.261 4.741 4.480 0.000 0.000 0.350 75 M C 0.423 176.714 176.300 -0.016 0.000 1.321 75 M CA 0.877 56.157 55.300 -0.034 0.000 1.097 75 M CB 0.640 33.122 32.600 -0.197 0.000 1.713 75 M HN 0.079 nan 8.290 nan 0.000 0.455 76 G N 2.264 111.111 108.800 0.079 0.000 4.806 76 G HA2 0.140 4.100 3.960 0.000 0.000 0.222 76 G HA3 0.140 4.100 3.960 0.000 0.000 0.222 76 G C -0.999 174.051 174.900 0.251 0.000 0.789 76 G CA -0.364 44.813 45.100 0.129 0.000 1.154 76 G HN 0.686 nan 8.290 nan 0.000 0.693 77 S N 0.023 115.968 115.700 0.408 0.000 2.545 77 S HA 0.491 4.961 4.470 0.000 0.000 0.259 77 S C -1.163 173.758 174.600 0.534 0.000 1.092 77 S CA -0.450 58.031 58.200 0.469 0.000 1.054 77 S CB 1.392 64.779 63.200 0.313 0.000 1.146 77 S HN 0.679 nan 8.310 nan 0.000 0.447 78 L N 4.131 125.624 121.223 0.450 0.000 2.406 78 L HA 0.710 5.050 4.340 0.000 0.000 0.272 78 L C -1.604 175.238 176.870 -0.047 0.000 0.980 78 L CA -0.223 54.629 54.840 0.019 0.000 0.831 78 L CB 1.088 42.763 42.059 -0.640 0.000 1.253 78 L HN 0.814 nan 8.230 nan 0.000 0.406 79 W N 7.545 128.537 121.300 -0.514 0.000 2.475 79 W HA 0.559 5.220 4.660 0.000 0.000 0.320 79 W C -1.672 174.599 176.519 -0.414 0.000 1.022 79 W CA -0.675 56.276 57.345 -0.657 0.000 1.240 79 W CB 1.633 30.336 29.460 -1.261 0.000 1.328 79 W HN 0.221 nan 8.180 nan 0.000 0.439 80 V N 4.817 124.068 119.914 -1.105 0.000 2.732 80 V HA 0.296 4.416 4.120 0.000 0.000 0.297 80 V C -0.318 175.038 176.094 -1.230 0.000 1.060 80 V CA -0.226 61.447 62.300 -1.046 0.000 1.038 80 V CB 1.472 32.555 31.823 -1.234 0.000 1.003 80 V HN 0.589 nan 8.190 nan 0.000 0.481 81 E N 1.984 121.802 120.200 -0.637 0.000 2.274 81 E HA 0.521 4.871 4.350 0.000 0.000 0.269 81 E C -1.710 174.711 176.600 -0.297 0.000 0.891 81 E CA -0.521 55.684 56.400 -0.325 0.000 0.784 81 E CB 1.245 31.030 29.700 0.141 0.000 1.225 81 E HN 0.455 nan 8.360 nan 0.000 0.412 82 F N 2.144 121.946 119.950 -0.247 0.000 2.377 82 F HA 0.437 4.964 4.527 0.000 0.000 0.328 82 F C 0.210 175.911 175.800 -0.165 0.000 1.094 82 F CA -0.632 57.242 58.000 -0.211 0.000 1.093 82 F CB 1.298 40.233 39.000 -0.108 0.000 1.214 82 F HN 0.395 nan 8.300 nan 0.000 0.518 83 C N 3.100 122.371 119.300 -0.050 0.000 2.303 83 C HA 0.280 4.740 4.460 0.000 0.000 0.326 83 C C 1.326 176.326 174.990 0.016 0.000 1.285 83 C CA -0.613 58.361 59.018 -0.074 0.000 1.675 83 C CB 0.174 27.767 27.740 -0.246 0.000 2.289 83 C HN 0.841 nan 8.230 nan 0.000 0.512 84 D N 1.301 121.729 120.400 0.047 0.000 2.077 84 D HA -0.048 4.592 4.640 0.000 0.000 0.196 84 D C 0.988 177.312 176.300 0.040 0.000 0.986 84 D CA 1.142 55.174 54.000 0.053 0.000 0.829 84 D CB 0.015 40.853 40.800 0.063 0.000 0.983 84 D HN 0.845 nan 8.370 nan 0.000 0.453 85 E N 1.164 121.389 120.200 0.042 0.000 2.390 85 E HA 0.059 4.409 4.350 0.000 0.000 0.261 85 E C -1.912 174.706 176.600 0.029 0.000 1.076 85 E CA -1.198 55.225 56.400 0.039 0.000 0.905 85 E CB 1.075 30.805 29.700 0.050 0.000 0.984 85 E HN 0.025 nan 8.360 nan 0.000 0.427 86 P HA -0.107 nan 4.420 nan 0.000 0.215 86 P C 0.543 177.865 177.300 0.038 0.000 1.157 86 P CA 0.736 63.852 63.100 0.028 0.000 0.859 86 P CB 0.224 31.939 31.700 0.025 0.000 0.786 87 S N -0.606 115.117 115.700 0.039 0.000 2.541 87 S HA 0.405 4.875 4.470 0.000 0.000 0.283 87 S C -0.490 174.140 174.600 0.052 0.000 1.196 87 S CA -0.610 57.614 58.200 0.040 0.000 1.062 87 S CB 0.606 63.823 63.200 0.029 0.000 1.009 87 S HN -0.223 nan 8.310 nan 0.000 0.502 88 V N 4.896 124.837 119.914 0.046 0.000 2.305 88 V HA 0.469 4.589 4.120 0.000 0.000 0.275 88 V C 1.010 177.114 176.094 0.016 0.000 1.020 88 V CA -0.398 61.944 62.300 0.070 0.000 0.811 88 V CB 0.683 32.591 31.823 0.142 0.000 1.031 88 V HN 0.990 nan 8.190 nan 0.000 0.439 89 G N 2.595 111.408 108.800 0.021 0.000 3.287 89 G HA2 0.219 4.179 3.960 0.000 0.000 0.172 89 G HA3 0.219 4.179 3.960 0.000 0.000 0.172 89 G C 0.789 175.686 174.900 -0.006 0.000 1.922 89 G CA 0.691 45.791 45.100 -0.000 0.000 0.952 89 G HN 0.442 nan 8.290 nan 0.000 0.520 90 V N -0.153 119.761 119.914 -0.001 0.000 3.605 90 V HA 0.246 4.366 4.120 0.000 0.000 0.284 90 V C 2.275 178.373 176.094 0.007 0.000 1.386 90 V CA 0.910 63.208 62.300 -0.005 0.000 1.053 90 V CB 0.399 32.217 31.823 -0.008 0.000 0.857 90 V HN 0.472 nan 8.190 nan 0.000 0.436 91 K N 1.063 121.475 120.400 0.020 0.000 2.062 91 K HA -0.054 4.266 4.320 0.000 0.000 0.205 91 K C 1.635 178.260 176.600 0.042 0.000 1.051 91 K CA 2.204 58.508 56.287 0.029 0.000 0.941 91 K CB -0.262 32.258 32.500 0.033 0.000 0.719 91 K HN 0.564 nan 8.250 nan 0.000 0.440 92 T N -0.763 113.826 114.554 0.058 0.000 3.086 92 T HA 0.152 4.502 4.350 0.000 0.000 0.250 92 T C 0.989 175.711 174.700 0.037 0.000 1.074 92 T CA -0.236 61.912 62.100 0.080 0.000 0.988 92 T CB 0.134 69.087 68.868 0.141 0.000 0.988 92 T HN -0.046 nan 8.240 nan 0.000 0.530 93 M N 1.216 120.816 119.600 -0.001 0.000 2.752 93 M HA 0.268 4.748 4.480 0.000 0.000 0.214 93 M C 0.721 177.006 176.300 -0.024 0.000 1.123 93 M CA 0.605 55.873 55.300 -0.054 0.000 1.017 93 M CB -0.967 31.604 32.600 -0.048 0.000 1.785 93 M HN 0.279 nan 8.290 nan 0.000 0.499 94 K N -2.798 117.608 120.400 0.010 0.000 2.604 94 K HA 0.130 4.450 4.320 0.000 0.000 0.201 94 K C 1.410 178.032 176.600 0.036 0.000 1.733 94 K CA 0.291 56.586 56.287 0.014 0.000 1.115 94 K CB 0.518 33.023 32.500 0.007 0.000 1.532 94 K HN 0.101 nan 8.250 nan 0.000 0.595 95 T N 0.617 115.214 114.554 0.071 0.000 2.951 95 T HA -0.043 4.307 4.350 0.000 0.000 0.268 95 T C 1.234 176.021 174.700 0.145 0.000 1.073 95 T CA 0.842 63.001 62.100 0.099 0.000 1.134 95 T CB -0.133 68.804 68.868 0.116 0.000 0.884 95 T HN 0.136 nan 8.240 nan 0.000 0.479 96 F N 1.830 121.770 119.950 -0.017 0.000 2.243 96 F HA 0.141 4.669 4.527 0.000 0.000 0.287 96 F C 2.139 177.930 175.800 -0.015 0.000 1.067 96 F CA 0.222 58.208 58.000 -0.023 0.000 1.304 96 F CB -0.534 38.373 39.000 -0.154 0.000 1.087 96 F HN -0.137 nan 8.300 nan 0.000 0.513 97 V N 1.339 121.181 119.914 -0.120 0.000 2.317 97 V HA -0.340 3.780 4.120 0.000 0.000 0.251 97 V C 2.510 178.497 176.094 -0.178 0.000 1.065 97 V CA 1.988 64.177 62.300 -0.186 0.000 1.049 97 V CB -0.792 31.000 31.823 -0.052 0.000 0.651 97 V HN 0.454 nan 8.190 nan 0.000 0.450 98 I N -0.581 119.931 120.570 -0.097 0.000 2.761 98 I HA -0.171 3.999 4.170 0.000 0.000 0.261 98 I C 2.285 178.352 176.117 -0.082 0.000 1.198 98 I CA 1.562 62.820 61.300 -0.070 0.000 1.482 98 I CB -0.552 37.431 38.000 -0.030 0.000 1.100 98 I HN 0.513 nan 8.210 nan 0.000 0.445 99 H N 0.592 119.538 119.070 -0.205 0.000 2.357 99 H HA -0.122 4.434 4.556 0.000 0.000 0.301 99 H C 2.145 177.328 175.328 -0.241 0.000 1.082 99 H CA 1.870 57.780 56.048 -0.231 0.000 1.342 99 H CB 0.057 29.647 29.762 -0.287 0.000 1.389 99 H HN 0.231 nan 8.280 nan 0.000 0.511 100 I N 0.210 120.660 120.570 -0.202 0.000 2.226 100 I HA -0.249 3.921 4.170 0.000 0.000 0.245 100 I C 2.427 178.496 176.117 -0.079 0.000 1.100 100 I CA 1.149 62.373 61.300 -0.126 0.000 1.374 100 I CB -0.187 37.679 38.000 -0.223 0.000 1.057 100 I HN 0.337 nan 8.210 nan 0.000 0.413 101 Q N 0.753 120.488 119.800 -0.107 0.000 1.985 101 Q HA -0.276 4.064 4.340 0.000 0.000 0.207 101 Q C 1.953 177.897 176.000 -0.093 0.000 0.996 101 Q CA 2.192 57.947 55.803 -0.080 0.000 0.851 101 Q CB -0.150 28.543 28.738 -0.074 0.000 0.921 101 Q HN 0.498 nan 8.270 nan 0.000 0.418 102 E N -0.728 119.395 120.200 -0.129 0.000 2.481 102 E HA -0.014 4.336 4.350 0.000 0.000 0.195 102 E C 1.143 177.635 176.600 -0.181 0.000 1.047 102 E CA 0.219 56.537 56.400 -0.136 0.000 0.867 102 E CB 0.199 29.822 29.700 -0.128 0.000 0.858 102 E HN 0.128 nan 8.360 nan 0.000 0.513 103 K N 0.646 120.909 120.400 -0.227 0.000 2.404 103 K HA 0.058 4.378 4.320 0.000 0.000 0.194 103 K C 0.067 176.489 176.600 -0.297 0.000 1.023 103 K CA -0.023 56.092 56.287 -0.287 0.000 1.094 103 K CB -0.040 32.261 32.500 -0.331 0.000 0.841 103 K HN 0.126 nan 8.250 nan 0.000 0.523 104 N N 0.185 118.784 118.700 -0.169 0.000 2.693 104 N HA -0.211 4.529 4.740 0.000 0.000 0.249 104 N C -0.554 174.886 175.510 -0.117 0.000 1.119 104 N CA -0.193 52.783 53.050 -0.124 0.000 0.717 104 N CB -0.886 37.521 38.487 -0.132 0.000 1.071 104 N HN 0.073 nan 8.380 nan 0.000 0.555 105 F N 0.158 120.074 119.950 -0.055 0.000 2.480 105 F HA 0.040 4.567 4.527 0.000 0.000 0.319 105 F C 1.849 177.660 175.800 0.018 0.000 1.230 105 F CA 0.656 58.657 58.000 0.002 0.000 1.285 105 F CB 0.586 39.588 39.000 0.003 0.000 1.208 105 F HN 0.123 nan 8.300 nan 0.000 0.579 106 Q N -0.350 119.649 119.800 0.332 0.000 2.089 106 Q HA 0.157 4.497 4.340 0.000 0.000 0.227 106 Q C -1.008 175.094 176.000 0.170 0.000 0.774 106 Q CA 0.199 56.118 55.803 0.194 0.000 0.960 106 Q CB 1.066 29.896 28.738 0.154 0.000 1.179 106 Q HN 0.746 nan 8.270 nan 0.000 0.460 107 T N -0.792 113.871 114.554 0.183 0.000 2.893 107 T HA 0.669 5.019 4.350 0.000 0.000 0.293 107 T C -0.345 174.403 174.700 0.081 0.000 1.027 107 T CA -0.711 61.452 62.100 0.105 0.000 0.988 107 T CB 1.863 70.765 68.868 0.056 0.000 1.043 107 T HN 0.140 nan 8.240 nan 0.000 0.461 108 G N 2.013 110.883 108.800 0.117 0.000 2.782 108 G HA2 0.573 4.533 3.960 0.000 0.000 0.289 108 G HA3 0.573 4.533 3.960 0.000 0.000 0.289 108 G C -0.880 174.155 174.900 0.225 0.000 1.463 108 G CA -0.556 44.698 45.100 0.257 0.000 1.019 108 G HN 0.597 nan 8.290 nan 0.000 0.536 109 I N 2.921 123.543 120.570 0.086 0.000 2.328 109 I HA 0.362 4.532 4.170 0.000 0.000 0.287 109 I C -1.070 174.972 176.117 -0.124 0.000 1.012 109 I CA -1.607 59.643 61.300 -0.084 0.000 1.195 109 I CB 0.976 38.764 38.000 -0.352 0.000 1.350 109 I HN 0.369 nan 8.210 nan 0.000 0.464 110 F N 7.637 127.433 119.950 -0.257 0.000 2.359 110 F HA 0.417 4.944 4.527 0.000 0.000 0.369 110 F C -0.199 175.431 175.800 -0.283 0.000 1.084 110 F CA -0.867 56.874 58.000 -0.432 0.000 1.096 110 F CB 1.145 39.851 39.000 -0.490 0.000 1.335 110 F HN 0.111 nan 8.300 nan 0.000 0.457 111 V N 7.941 127.378 119.914 -0.795 0.000 2.276 111 V HA 0.026 4.146 4.120 0.000 0.000 0.249 111 V C -0.292 175.350 176.094 -0.753 0.000 1.160 111 V CA -0.618 61.214 62.300 -0.781 0.000 1.042 111 V CB -1.734 29.422 31.823 -1.112 0.000 1.224 111 V HN 0.564 nan 8.190 nan 0.000 0.496 112 Y N 2.243 122.132 120.300 -0.684 0.000 2.425 112 Y HA 0.317 4.867 4.550 0.000 0.000 0.331 112 Y C 1.335 177.071 175.900 -0.272 0.000 1.157 112 Y CA -0.710 57.085 58.100 -0.509 0.000 1.372 112 Y CB 0.552 38.819 38.460 -0.322 0.000 1.253 112 Y HN 0.664 nan 8.280 nan 0.000 0.536 113 Q N 0.804 120.531 119.800 -0.121 0.000 2.360 113 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 113 Q C -0.300 175.681 176.000 -0.033 0.000 0.915 113 Q CA 0.405 56.139 55.803 -0.114 0.000 0.943 113 Q CB 0.152 28.855 28.738 -0.059 0.000 1.064 113 Q HN 0.822 nan 8.270 nan 0.000 0.511 114 N N 0.336 119.097 118.700 0.101 0.000 2.591 114 N HA 0.042 4.782 4.740 0.000 0.000 0.275 114 N C -0.893 174.766 175.510 0.249 0.000 0.863 114 N CA 0.585 53.710 53.050 0.125 0.000 1.019 114 N CB 0.758 39.286 38.487 0.069 0.000 1.674 114 N HN 0.308 nan 8.380 nan 0.000 1.001 115 N N 0.659 119.511 118.700 0.253 0.000 2.446 115 N HA 0.265 5.005 4.740 0.000 0.000 0.272 115 N C -1.616 173.764 175.510 -0.216 0.000 1.127 115 N CA -0.407 52.675 53.050 0.053 0.000 0.896 115 N CB 1.604 40.104 38.487 0.022 0.000 1.658 115 N HN -0.116 nan 8.380 nan 0.000 0.483 116 I N 1.630 121.945 120.570 -0.426 0.000 2.354 116 I HA 0.224 4.394 4.170 0.000 0.000 0.286 116 I C 0.743 176.748 176.117 -0.187 0.000 1.007 116 I CA -0.316 60.753 61.300 -0.385 0.000 1.167 116 I CB 0.746 38.412 38.000 -0.556 0.000 1.320 116 I HN 0.710 nan 8.210 nan 0.000 0.458 117 T N 5.188 119.674 114.554 -0.113 0.000 2.934 117 T HA 0.126 4.476 4.350 0.000 0.000 0.306 117 T C -1.296 173.363 174.700 -0.069 0.000 1.042 117 T CA -0.960 61.099 62.100 -0.069 0.000 1.145 117 T CB 0.473 69.315 68.868 -0.043 0.000 0.982 117 T HN 0.453 nan 8.240 nan 0.000 0.544 118 P HA -0.028 nan 4.420 nan 0.000 0.223 118 P C 0.721 177.996 177.300 -0.041 0.000 1.144 118 P CA 0.575 63.646 63.100 -0.048 0.000 0.783 118 P CB 0.183 31.862 31.700 -0.035 0.000 0.771 119 S N -1.461 114.217 115.700 -0.037 0.000 2.489 119 S HA 0.540 5.010 4.470 0.000 0.000 0.237 119 S C 0.916 175.497 174.600 -0.032 0.000 1.220 119 S CA 0.057 58.240 58.200 -0.029 0.000 1.231 119 S CB -0.586 62.601 63.200 -0.021 0.000 0.900 119 S HN 0.136 nan 8.310 nan 0.000 0.492 120 A N 0.465 123.259 122.820 -0.043 0.000 1.999 120 A HA 0.320 4.640 4.320 0.000 0.000 0.190 120 A C 1.339 178.892 177.584 -0.052 0.000 1.737 120 A CA -0.088 51.921 52.037 -0.046 0.000 1.257 120 A CB -0.240 18.727 19.000 -0.055 0.000 1.401 120 A HN 0.540 nan 8.150 nan 0.000 0.430 121 M N 0.130 119.695 119.600 -0.058 0.000 2.632 121 M HA -0.013 4.467 4.480 0.000 0.000 0.256 121 M C 1.567 177.847 176.300 -0.033 0.000 1.080 121 M CA 0.872 56.142 55.300 -0.050 0.000 1.084 121 M CB -0.285 32.281 32.600 -0.057 0.000 1.439 121 M HN 0.103 nan 8.290 nan 0.000 0.509 122 K N 0.997 121.379 120.400 -0.030 0.000 2.103 122 K HA -0.029 4.291 4.320 0.000 0.000 0.207 122 K C 1.088 177.677 176.600 -0.018 0.000 1.048 122 K CA 0.998 57.272 56.287 -0.021 0.000 0.930 122 K CB -0.157 32.331 32.500 -0.019 0.000 0.716 122 K HN 0.222 nan 8.250 nan 0.000 0.444 123 L N 0.330 121.540 121.223 -0.022 0.000 2.783 123 L HA 0.127 4.467 4.340 0.000 0.000 0.236 123 L C 1.190 178.050 176.870 -0.017 0.000 1.225 123 L CA 0.368 55.196 54.840 -0.019 0.000 1.026 123 L CB -0.587 41.459 42.059 -0.022 0.000 1.314 123 L HN -0.095 nan 8.230 nan 0.000 0.489 124 V N 1.289 121.195 119.914 -0.014 0.000 2.403 124 V HA 0.020 4.140 4.120 0.000 0.000 0.239 124 V C -0.524 175.575 176.094 0.010 0.000 1.041 124 V CA 1.100 63.400 62.300 -0.001 0.000 1.051 124 V CB -0.753 31.068 31.823 -0.003 0.000 0.704 124 V HN 0.308 nan 8.190 nan 0.000 0.472 125 P HA 0.015 nan 4.420 nan 0.000 0.245 125 P C 0.628 177.932 177.300 0.006 0.000 1.212 125 P CA 0.608 63.714 63.100 0.009 0.000 0.774 125 P CB -0.307 31.396 31.700 0.006 0.000 0.999 126 S N 0.722 116.423 115.700 0.001 0.000 4.069 126 S HA 0.341 4.811 4.470 0.000 0.000 0.192 126 S C 0.166 174.764 174.600 -0.003 0.000 1.441 126 S CA -0.529 57.670 58.200 -0.002 0.000 0.994 126 S CB -1.729 61.467 63.200 -0.007 0.000 1.456 126 S HN -0.004 nan 8.310 nan 0.000 0.458 127 I N -2.363 118.209 120.570 0.003 0.000 2.692 127 I HA 0.497 4.667 4.170 0.000 0.000 0.293 127 I C -2.362 173.759 176.117 0.008 0.000 1.200 127 I CA -2.319 58.982 61.300 0.002 0.000 1.036 127 I CB 0.559 38.561 38.000 0.003 0.000 1.258 127 I HN -0.057 nan 8.210 nan 0.000 0.421 128 P HA 0.039 nan 4.420 nan 0.000 0.211 128 P C -1.672 175.637 177.300 0.016 0.000 1.179 128 P CA 1.515 64.620 63.100 0.008 0.000 0.910 128 P CB -1.222 30.481 31.700 0.004 0.000 0.785 129 P HA 0.259 nan 4.420 nan 0.000 0.302 129 P C -0.700 176.622 177.300 0.036 0.000 1.307 129 P CA -0.504 62.613 63.100 0.028 0.000 0.754 129 P CB 0.193 31.911 31.700 0.030 0.000 1.298 130 A N -0.335 122.513 122.820 0.047 0.000 2.567 130 A HA 0.431 4.751 4.320 0.000 0.000 0.240 130 A C 0.139 177.762 177.584 0.064 0.000 1.053 130 A CA 1.062 53.133 52.037 0.057 0.000 0.755 130 A CB -1.281 17.759 19.000 0.067 0.000 0.978 130 A HN 0.615 nan 8.150 nan 0.000 0.507 131 T N 0.812 115.405 114.554 0.064 0.000 3.203 131 T HA 0.162 4.512 4.350 0.000 0.000 0.432 131 T C -0.539 174.213 174.700 0.088 0.000 1.320 131 T CA 0.051 62.191 62.100 0.065 0.000 1.016 131 T CB -0.631 68.275 68.868 0.064 0.000 1.511 131 T HN 1.457 nan 8.240 nan 0.000 0.431 132 I N 0.065 120.693 120.570 0.096 0.000 2.750 132 I HA 0.944 5.114 4.170 0.000 0.000 0.308 132 I C -0.414 175.790 176.117 0.145 0.000 1.016 132 I CA -0.746 60.643 61.300 0.147 0.000 1.098 132 I CB 2.116 40.230 38.000 0.189 0.000 1.279 132 I HN 0.563 nan 8.210 nan 0.000 0.454 133 E N 2.665 122.985 120.200 0.201 0.000 2.278 133 E HA 0.309 4.660 4.350 0.000 0.000 0.272 133 E C -1.098 175.692 176.600 0.315 0.000 0.890 133 E CA -0.849 55.692 56.400 0.235 0.000 0.770 133 E CB 2.247 32.169 29.700 0.369 0.000 1.212 133 E HN 0.803 nan 8.360 nan 0.000 0.415 134 T N -0.311 114.359 114.554 0.192 0.000 2.882 134 T HA 0.630 4.980 4.350 0.000 0.000 0.287 134 T C -0.516 174.264 174.700 0.134 0.000 0.992 134 T CA -0.347 61.934 62.100 0.301 0.000 1.076 134 T CB 0.296 69.318 68.868 0.258 0.000 0.961 134 T HN 0.255 nan 8.240 nan 0.000 0.490 135 F N 1.959 121.934 119.950 0.043 0.000 2.574 135 F HA 0.426 4.953 4.527 0.000 0.000 0.313 135 F C -0.037 175.357 175.800 -0.677 0.000 1.130 135 F CA -1.170 56.701 58.000 -0.214 0.000 0.936 135 F CB 2.137 40.996 39.000 -0.234 0.000 1.219 135 F HN 0.577 nan 8.300 nan 0.000 0.445 136 N N 2.224 120.564 118.700 -0.600 0.000 2.444 136 N HA 0.129 4.869 4.740 0.000 0.000 0.271 136 N C 0.967 176.227 175.510 -0.417 0.000 1.069 136 N CA 0.205 52.741 53.050 -0.858 0.000 0.965 136 N CB 0.989 39.136 38.487 -0.567 0.000 1.092 136 N HN 0.724 nan 8.380 nan 0.000 0.476 137 E N 2.468 122.432 120.200 -0.393 0.000 2.136 137 E HA -0.315 4.035 4.350 0.000 0.000 0.202 137 E C 1.519 178.031 176.600 -0.146 0.000 1.019 137 E CA 2.093 58.365 56.400 -0.212 0.000 0.819 137 E CB -0.054 29.559 29.700 -0.146 0.000 0.739 137 E HN 0.760 nan 8.360 nan 0.000 0.458 138 A N 1.143 123.874 122.820 -0.148 0.000 1.896 138 A HA -0.304 4.016 4.320 0.000 0.000 0.220 138 A C 2.410 179.937 177.584 -0.095 0.000 1.206 138 A CA 2.394 54.368 52.037 -0.105 0.000 0.647 138 A CB -1.081 17.863 19.000 -0.093 0.000 0.828 138 A HN 0.380 nan 8.150 nan 0.000 0.455 139 A N -0.921 121.838 122.820 -0.102 0.000 1.978 139 A HA 0.004 4.324 4.320 0.000 0.000 0.220 139 A C 2.025 179.575 177.584 -0.056 0.000 1.170 139 A CA 1.577 53.574 52.037 -0.067 0.000 0.636 139 A CB -0.451 18.523 19.000 -0.043 0.000 0.810 139 A HN 0.511 nan 8.150 nan 0.000 0.448 140 L N -0.768 120.414 121.223 -0.069 0.000 2.529 140 L HA 0.010 4.350 4.340 0.000 0.000 0.223 140 L C 2.107 178.914 176.870 -0.105 0.000 1.113 140 L CA 0.071 54.864 54.840 -0.077 0.000 0.861 140 L CB -0.191 41.811 42.059 -0.095 0.000 1.012 140 L HN 0.179 nan 8.230 nan 0.000 0.461 141 V N -0.070 119.783 119.914 -0.101 0.000 2.332 141 V HA -0.184 3.936 4.120 0.000 0.000 0.248 141 V C 1.160 177.170 176.094 -0.140 0.000 1.055 141 V CA 1.092 63.325 62.300 -0.112 0.000 1.038 141 V CB -0.175 31.596 31.823 -0.087 0.000 0.651 141 V HN 0.109 nan 8.190 nan 0.000 0.450 142 V N 1.213 121.049 119.914 -0.131 0.000 2.398 142 V HA 0.303 4.423 4.120 0.000 0.000 0.286 142 V C 0.068 176.047 176.094 -0.192 0.000 1.026 142 V CA -0.713 61.496 62.300 -0.151 0.000 0.868 142 V CB 1.548 33.303 31.823 -0.113 0.000 0.982 142 V HN 0.442 nan 8.190 nan 0.000 0.443 143 N N 4.387 122.910 118.700 -0.295 0.000 2.405 143 N HA 0.106 4.846 4.740 0.000 0.000 0.260 143 N C 1.196 176.509 175.510 -0.329 0.000 1.152 143 N CA -0.072 52.745 53.050 -0.389 0.000 0.948 143 N CB 1.089 39.145 38.487 -0.717 0.000 1.111 143 N HN 0.732 nan 8.380 nan 0.000 0.485 144 I N 1.903 122.305 120.570 -0.279 0.000 2.179 144 I HA -0.192 3.978 4.170 0.000 0.000 0.242 144 I C 2.094 178.128 176.117 -0.138 0.000 1.088 144 I CA 1.497 62.680 61.300 -0.195 0.000 1.357 144 I CB -1.070 36.813 38.000 -0.195 0.000 1.051 144 I HN 0.463 nan 8.210 nan 0.000 0.409 145 T N -1.599 112.780 114.554 -0.291 0.000 2.946 145 T HA -0.223 4.127 4.350 0.000 0.000 0.271 145 T C 1.664 176.415 174.700 0.084 0.000 1.104 145 T CA 1.638 63.647 62.100 -0.153 0.000 1.114 145 T CB -0.913 67.772 68.868 -0.306 0.000 0.867 145 T HN 0.480 nan 8.240 nan 0.000 0.513 146 H N 0.213 119.236 119.070 -0.079 0.000 2.456 146 H HA 0.138 4.694 4.556 0.000 0.000 0.296 146 H C 1.020 176.357 175.328 0.014 0.000 1.079 146 H CA 0.625 56.656 56.048 -0.028 0.000 1.322 146 H CB -0.943 28.801 29.762 -0.031 0.000 1.388 146 H HN 0.619 nan 8.280 nan 0.000 0.538 147 H N 1.082 120.184 119.070 0.053 0.000 2.948 147 H HA -0.041 4.515 4.556 0.000 0.000 0.351 147 H C 1.398 176.730 175.328 0.006 0.000 1.079 147 H CA 0.471 56.528 56.048 0.015 0.000 1.407 147 H CB 0.613 30.369 29.762 -0.010 0.000 1.373 147 H HN 0.262 nan 8.280 nan 0.000 0.605 148 E N 2.643 122.433 120.200 -0.683 0.000 2.065 148 E HA -0.208 4.142 4.350 0.000 0.000 0.201 148 E C 1.781 178.210 176.600 -0.285 0.000 1.016 148 E CA 1.424 57.559 56.400 -0.442 0.000 0.818 148 E CB 0.038 29.465 29.700 -0.455 0.000 0.749 148 E HN 0.504 nan 8.360 nan 0.000 0.453 149 L N 0.603 121.634 121.223 -0.321 0.000 2.291 149 L HA -0.028 4.312 4.340 0.000 0.000 0.214 149 L C 0.757 177.652 176.870 0.042 0.000 1.120 149 L CA 0.732 55.548 54.840 -0.040 0.000 0.799 149 L CB -0.616 41.493 42.059 0.084 0.000 0.925 149 L HN -0.041 nan 8.230 nan 0.000 0.446 150 V N 1.505 121.461 119.914 0.071 0.000 2.408 150 V HA 0.285 4.405 4.120 0.000 0.000 0.267 150 V C -1.874 174.266 176.094 0.076 0.000 1.047 150 V CA -1.464 60.897 62.300 0.102 0.000 0.937 150 V CB 0.380 32.263 31.823 0.101 0.000 0.999 150 V HN 0.126 nan 8.190 nan 0.000 0.472 151 P HA 0.342 nan 4.420 nan 0.000 0.285 151 P C -0.751 176.576 177.300 0.045 0.000 1.269 151 P CA -1.041 62.069 63.100 0.016 0.000 0.844 151 P CB 1.068 32.739 31.700 -0.049 0.000 1.094 152 K N 1.607 122.018 120.400 0.018 0.000 2.351 152 K HA 0.112 4.432 4.320 0.000 0.000 0.287 152 K C -0.654 175.963 176.600 0.029 0.000 1.068 152 K CA -0.083 56.243 56.287 0.065 0.000 0.998 152 K CB -0.625 31.901 32.500 0.043 0.000 0.968 152 K HN 0.407 nan 8.250 nan 0.000 0.464 153 H N 2.964 122.050 119.070 0.026 0.000 2.690 153 H HA 0.183 4.739 4.556 0.000 0.000 0.314 153 H C -0.161 175.195 175.328 0.046 0.000 1.069 153 H CA -0.327 55.737 56.048 0.027 0.000 1.436 153 H CB 0.622 30.417 29.762 0.056 0.000 1.462 153 H HN 0.448 nan 8.280 nan 0.000 0.511 154 I N 2.755 123.392 120.570 0.112 0.000 2.389 154 I HA 0.251 4.421 4.170 0.000 0.000 0.288 154 I C 0.417 176.611 176.117 0.129 0.000 0.999 154 I CA -0.722 60.645 61.300 0.111 0.000 1.129 154 I CB 1.291 39.332 38.000 0.067 0.000 1.288 154 I HN 0.540 nan 8.210 nan 0.000 0.444 155 R N 6.428 127.023 120.500 0.157 0.000 2.347 155 R HA 0.490 4.830 4.340 0.000 0.000 0.304 155 R C -0.919 175.531 176.300 0.250 0.000 1.072 155 R CA -0.421 55.782 56.100 0.171 0.000 0.980 155 R CB 0.599 30.967 30.300 0.114 0.000 0.986 155 R HN 0.584 nan 8.270 nan 0.000 0.448 156 L N 1.764 123.125 121.223 0.231 0.000 2.332 156 L HA 0.627 4.967 4.340 0.000 0.000 0.269 156 L C 0.024 177.044 176.870 0.249 0.000 1.016 156 L CA -0.782 54.197 54.840 0.231 0.000 0.809 156 L CB 1.545 43.710 42.059 0.178 0.000 1.280 156 L HN 0.624 nan 8.230 nan 0.000 0.447 157 S N -0.584 115.195 115.700 0.132 0.000 2.632 157 S HA 0.284 4.754 4.470 0.000 0.000 0.271 157 S C 1.289 175.935 174.600 0.077 0.000 1.260 157 S CA 0.075 58.326 58.200 0.086 0.000 1.010 157 S CB 1.172 64.253 63.200 -0.198 0.000 0.965 157 S HN 0.976 nan 8.310 nan 0.000 0.534 158 S N 1.157 116.912 115.700 0.091 0.000 2.408 158 S HA -0.263 4.207 4.470 0.000 0.000 0.241 158 S C 1.301 175.920 174.600 0.031 0.000 1.080 158 S CA 2.302 60.540 58.200 0.064 0.000 1.109 158 S CB -1.021 62.216 63.200 0.062 0.000 0.966 158 S HN 0.827 nan 8.310 nan 0.000 0.449 159 D N 0.275 120.678 120.400 0.006 0.000 2.194 159 D HA 0.022 4.662 4.640 0.000 0.000 0.204 159 D C 2.107 178.404 176.300 -0.005 0.000 0.964 159 D CA 0.819 54.815 54.000 -0.007 0.000 0.846 159 D CB -0.333 40.451 40.800 -0.027 0.000 0.962 159 D HN 0.658 nan 8.370 nan 0.000 0.490 160 E N 0.769 120.968 120.200 -0.002 0.000 2.150 160 E HA -0.136 4.214 4.350 0.000 0.000 0.193 160 E C 1.923 178.540 176.600 0.028 0.000 0.985 160 E CA 0.602 57.009 56.400 0.013 0.000 0.814 160 E CB 0.250 29.966 29.700 0.027 0.000 0.752 160 E HN 0.180 nan 8.360 nan 0.000 0.466 161 K N 1.130 121.553 120.400 0.039 0.000 1.974 161 K HA -0.116 4.204 4.320 0.000 0.000 0.211 161 K C 2.202 178.808 176.600 0.010 0.000 1.039 161 K CA 0.532 56.841 56.287 0.035 0.000 0.947 161 K CB -0.026 32.507 32.500 0.055 0.000 0.735 161 K HN -0.127 nan 8.250 nan 0.000 0.441 162 R N 0.845 121.352 120.500 0.013 0.000 2.270 162 R HA -0.305 4.035 4.340 0.000 0.000 0.260 162 R C 2.084 178.380 176.300 -0.007 0.000 1.127 162 R CA 2.461 58.563 56.100 0.004 0.000 0.969 162 R CB -0.558 29.744 30.300 0.005 0.000 0.918 162 R HN 0.417 nan 8.270 nan 0.000 0.455 163 E N 0.360 120.553 120.200 -0.011 0.000 1.977 163 E HA -0.193 4.157 4.350 0.000 0.000 0.201 163 E C 2.080 178.658 176.600 -0.036 0.000 0.976 163 E CA 1.642 58.028 56.400 -0.024 0.000 0.868 163 E CB -0.704 28.983 29.700 -0.021 0.000 0.816 163 E HN 0.285 nan 8.360 nan 0.000 0.522 164 L N 0.156 121.349 121.223 -0.050 0.000 2.054 164 L HA -0.245 4.095 4.340 0.000 0.000 0.220 164 L C 2.375 179.215 176.870 -0.050 0.000 1.081 164 L CA 1.907 56.696 54.840 -0.084 0.000 0.780 164 L CB -0.609 41.325 42.059 -0.209 0.000 0.893 164 L HN 0.396 nan 8.230 nan 0.000 0.438 165 L N 0.214 121.411 121.223 -0.042 0.000 2.043 165 L HA -0.282 4.058 4.340 0.000 0.000 0.212 165 L C 2.666 179.534 176.870 -0.003 0.000 1.075 165 L CA 2.359 57.189 54.840 -0.017 0.000 0.752 165 L CB -1.049 41.005 42.059 -0.007 0.000 0.891 165 L HN 0.573 nan 8.230 nan 0.000 0.432 166 K N -1.272 119.120 120.400 -0.012 0.000 2.167 166 K HA -0.114 4.206 4.320 0.000 0.000 0.203 166 K C 2.116 178.702 176.600 -0.023 0.000 1.052 166 K CA 0.217 56.496 56.287 -0.013 0.000 0.956 166 K CB 0.307 32.797 32.500 -0.017 0.000 0.735 166 K HN 0.154 nan 8.250 nan 0.000 0.451 167 R N 0.353 120.826 120.500 -0.046 0.000 2.089 167 R HA -0.111 4.229 4.340 0.000 0.000 0.222 167 R C 2.065 178.303 176.300 -0.104 0.000 1.151 167 R CA 1.507 57.545 56.100 -0.104 0.000 0.908 167 R CB -1.348 28.847 30.300 -0.175 0.000 0.813 167 R HN 0.297 nan 8.270 nan 0.000 0.440 168 Y N 2.730 122.983 120.300 -0.078 0.000 2.738 168 Y HA -0.199 4.351 4.550 0.000 0.000 0.293 168 Y C 0.342 176.214 175.900 -0.047 0.000 1.156 168 Y CA 0.918 58.978 58.100 -0.067 0.000 1.410 168 Y CB -0.234 38.164 38.460 -0.103 0.000 0.966 168 Y HN 0.226 nan 8.280 nan 0.000 0.568 169 R N -0.984 119.563 120.500 0.078 0.000 3.084 169 R HA -0.208 4.132 4.340 0.000 0.000 0.258 169 R C -1.701 174.626 176.300 0.044 0.000 0.914 169 R CA 0.519 56.645 56.100 0.044 0.000 0.646 169 R CB -2.907 27.412 30.300 0.031 0.000 1.330 169 R HN 0.418 nan 8.270 nan 0.000 0.465 170 L N 0.504 121.746 121.223 0.032 0.000 2.250 170 L HA 0.704 5.044 4.340 0.000 0.000 0.252 170 L C -0.016 176.862 176.870 0.013 0.000 1.054 170 L CA -1.595 53.258 54.840 0.021 0.000 0.856 170 L CB 1.768 43.834 42.059 0.012 0.000 1.443 170 L HN 0.360 nan 8.230 nan 0.000 0.427 171 K N -1.076 119.331 120.400 0.011 0.000 2.395 171 K HA 0.458 4.778 4.320 0.000 0.000 0.247 171 K C -0.040 176.567 176.600 0.012 0.000 0.973 171 K CA -0.880 55.414 56.287 0.011 0.000 0.828 171 K CB 2.199 34.706 32.500 0.011 0.000 1.272 171 K HN 0.413 nan 8.250 nan 0.000 0.439 172 E N 0.704 120.913 120.200 0.014 0.000 2.114 172 E HA -0.280 4.070 4.350 0.000 0.000 0.199 172 E C 1.614 178.225 176.600 0.019 0.000 1.008 172 E CA 2.120 58.531 56.400 0.018 0.000 0.810 172 E CB -0.180 29.534 29.700 0.023 0.000 0.739 172 E HN 0.740 nan 8.360 nan 0.000 0.456 173 S N 0.780 116.490 115.700 0.016 0.000 2.461 173 S HA -0.268 4.202 4.470 0.000 0.000 0.246 173 S C 1.626 176.235 174.600 0.015 0.000 1.007 173 S CA 1.352 59.562 58.200 0.016 0.000 0.976 173 S CB -0.300 62.908 63.200 0.014 0.000 0.763 173 S HN 0.338 nan 8.310 nan 0.000 0.508 174 Q N -0.065 119.742 119.800 0.012 0.000 2.282 174 Q HA 0.357 4.697 4.340 0.000 0.000 0.206 174 Q C -0.240 175.764 176.000 0.006 0.000 0.878 174 Q CA -0.256 55.552 55.803 0.009 0.000 0.944 174 Q CB 0.241 28.983 28.738 0.007 0.000 1.100 174 Q HN 0.405 nan 8.270 nan 0.000 0.509 175 L N 2.235 123.466 121.223 0.012 0.000 2.399 175 L HA 0.363 4.703 4.340 0.000 0.000 0.266 175 L C -2.089 174.799 176.870 0.031 0.000 1.114 175 L CA -1.864 52.987 54.840 0.019 0.000 0.804 175 L CB -0.008 42.072 42.059 0.035 0.000 1.146 175 L HN -0.115 nan 8.230 nan 0.000 0.451 176 P HA 0.175 nan 4.420 nan 0.000 0.268 176 P C -0.854 176.477 177.300 0.052 0.000 1.208 176 P CA -0.116 63.011 63.100 0.044 0.000 0.777 176 P CB 0.577 32.308 31.700 0.052 0.000 0.875 177 R N 1.460 121.989 120.500 0.048 0.000 2.670 177 R HA 0.670 5.010 4.340 0.000 0.000 0.289 177 R C -0.436 175.898 176.300 0.056 0.000 0.965 177 R CA -0.725 55.405 56.100 0.051 0.000 0.899 177 R CB 1.426 31.750 30.300 0.040 0.000 1.173 177 R HN 0.459 nan 8.270 nan 0.000 0.456 178 I N 1.184 121.792 120.570 0.064 0.000 2.648 178 I HA 0.290 4.460 4.170 0.000 0.000 0.304 178 I C -0.512 175.635 176.117 0.049 0.000 1.009 178 I CA -0.854 60.486 61.300 0.067 0.000 1.114 178 I CB 1.600 39.657 38.000 0.095 0.000 1.293 178 I HN 0.392 nan 8.210 nan 0.000 0.449 179 Q N 5.617 125.440 119.800 0.039 0.000 2.288 179 Q HA 0.169 4.509 4.340 0.000 0.000 0.254 179 Q C 0.569 176.581 176.000 0.021 0.000 0.932 179 Q CA -0.130 55.688 55.803 0.025 0.000 0.902 179 Q CB 1.455 30.202 28.738 0.015 0.000 1.203 179 Q HN 0.624 nan 8.270 nan 0.000 0.415 180 R N 2.021 122.532 120.500 0.018 0.000 2.200 180 R HA -0.135 4.205 4.340 0.000 0.000 0.234 180 R C 1.247 177.547 176.300 -0.001 0.000 1.127 180 R CA 1.520 57.628 56.100 0.015 0.000 0.989 180 R CB 0.128 30.436 30.300 0.013 0.000 0.869 180 R HN 0.664 nan 8.270 nan 0.000 0.459 181 A N 0.093 122.908 122.820 -0.010 0.000 2.238 181 A HA 0.012 4.332 4.320 0.000 0.000 0.210 181 A C 0.209 177.777 177.584 -0.027 0.000 1.179 181 A CA -0.222 51.797 52.037 -0.029 0.000 0.827 181 A CB 0.025 19.006 19.000 -0.031 0.000 0.856 181 A HN 0.283 nan 8.150 nan 0.000 0.488 182 D N 0.849 121.243 120.400 -0.010 0.000 2.472 182 D HA 0.037 4.677 4.640 0.000 0.000 0.248 182 D C -1.416 174.874 176.300 -0.016 0.000 1.174 182 D CA -1.219 52.775 54.000 -0.009 0.000 0.883 182 D CB 1.009 41.813 40.800 0.006 0.000 1.149 182 D HN -0.007 nan 8.370 nan 0.000 0.488 183 P HA -0.233 nan 4.420 nan 0.000 0.222 183 P C 1.414 178.707 177.300 -0.012 0.000 1.154 183 P CA 0.900 63.984 63.100 -0.026 0.000 0.874 183 P CB 0.305 31.975 31.700 -0.049 0.000 0.787 184 V N -1.144 118.726 119.914 -0.074 0.000 2.599 184 V HA -0.030 4.090 4.120 0.000 0.000 0.245 184 V C 2.432 178.514 176.094 -0.020 0.000 1.046 184 V CA 1.604 63.827 62.300 -0.129 0.000 1.065 184 V CB -1.459 30.076 31.823 -0.481 0.000 0.703 184 V HN 0.085 nan 8.190 nan 0.000 0.464 185 A N 0.101 122.909 122.820 -0.020 0.000 1.933 185 A HA -0.140 4.180 4.320 0.000 0.000 0.218 185 A C 2.171 179.803 177.584 0.081 0.000 1.175 185 A CA 1.598 53.656 52.037 0.035 0.000 0.628 185 A CB -0.514 18.506 19.000 0.034 0.000 0.814 185 A HN 0.495 nan 8.150 nan 0.000 0.444 186 L N -2.228 119.051 121.223 0.093 0.000 2.131 186 L HA -0.176 4.164 4.340 0.000 0.000 0.210 186 L C 2.484 179.559 176.870 0.341 0.000 1.092 186 L CA 1.477 56.411 54.840 0.156 0.000 0.759 186 L CB -0.474 41.605 42.059 0.033 0.000 0.903 186 L HN 0.625 nan 8.230 nan 0.000 0.435 187 Y N -0.308 120.073 120.300 0.135 0.000 2.516 187 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 187 Y C 1.846 177.755 175.900 0.014 0.000 1.131 187 Y CA 1.026 59.175 58.100 0.082 0.000 1.281 187 Y CB 0.248 38.711 38.460 0.004 0.000 1.013 187 Y HN 0.049 nan 8.280 nan 0.000 0.554 188 L N -1.136 120.107 121.223 0.032 0.000 2.701 188 L HA 0.331 4.671 4.340 0.000 0.000 0.238 188 L C 1.182 178.041 176.870 -0.018 0.000 1.106 188 L CA 0.441 55.255 54.840 -0.045 0.000 0.898 188 L CB 0.140 42.227 42.059 0.047 0.000 1.188 188 L HN 0.257 nan 8.230 nan 0.000 0.508 189 G N 2.140 110.964 108.800 0.040 0.000 2.324 189 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 189 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 189 G C -0.086 174.839 174.900 0.042 0.000 1.079 189 G CA -0.156 44.977 45.100 0.055 0.000 1.026 189 G HN 0.189 nan 8.290 nan 0.000 0.506 190 L N -0.079 121.175 121.223 0.050 0.000 2.410 190 L HA 0.300 4.640 4.340 0.000 0.000 0.273 190 L C 1.215 178.114 176.870 0.048 0.000 1.152 190 L CA 0.093 54.963 54.840 0.051 0.000 0.855 190 L CB 0.575 42.671 42.059 0.062 0.000 1.129 190 L HN 0.269 nan 8.230 nan 0.000 0.463 191 K N 2.702 123.130 120.400 0.047 0.000 2.148 191 K HA 0.385 4.705 4.320 0.000 0.000 0.239 191 K C -0.190 176.437 176.600 0.046 0.000 1.018 191 K CA -0.925 55.389 56.287 0.044 0.000 0.923 191 K CB 0.753 33.279 32.500 0.044 0.000 1.117 191 K HN 0.495 nan 8.250 nan 0.000 0.477 192 R N -0.497 120.026 120.500 0.040 0.000 2.537 192 R HA 0.200 4.540 4.340 0.000 0.000 0.280 192 R C 0.611 176.938 176.300 0.043 0.000 1.058 192 R CA 0.676 56.799 56.100 0.039 0.000 1.057 192 R CB 0.103 30.422 30.300 0.031 0.000 0.973 192 R HN 0.781 nan 8.270 nan 0.000 0.438 193 G N 1.329 110.157 108.800 0.046 0.000 2.253 193 G HA2 -0.355 3.605 3.960 0.000 0.000 0.251 193 G HA3 -0.355 3.605 3.960 0.000 0.000 0.251 193 G C -0.027 174.910 174.900 0.062 0.000 0.998 193 G CA 0.369 45.498 45.100 0.049 0.000 0.621 193 G HN 0.733 nan 8.290 nan 0.000 0.524 194 E N 0.859 121.100 120.200 0.068 0.000 2.129 194 E HA 0.461 4.811 4.350 0.000 0.000 0.283 194 E C 0.268 176.926 176.600 0.098 0.000 1.080 194 E CA -0.442 56.009 56.400 0.085 0.000 0.867 194 E CB 0.806 30.554 29.700 0.080 0.000 1.056 194 E HN 0.137 nan 8.360 nan 0.000 0.404 195 V N 5.644 125.626 119.914 0.114 0.000 2.461 195 V HA 0.097 4.217 4.120 0.000 0.000 0.275 195 V C 0.378 176.565 176.094 0.155 0.000 1.047 195 V CA -0.317 62.064 62.300 0.135 0.000 0.955 195 V CB 1.263 33.175 31.823 0.148 0.000 0.988 195 V HN 0.482 nan 8.190 nan 0.000 0.471 196 V N 5.680 125.680 119.914 0.144 0.000 3.134 196 V HA 0.575 4.695 4.120 0.000 0.000 0.313 196 V C 0.033 176.167 176.094 0.067 0.000 1.069 196 V CA -0.502 61.877 62.300 0.131 0.000 1.048 196 V CB 1.859 33.787 31.823 0.175 0.000 1.119 196 V HN 0.965 nan 8.190 nan 0.000 0.461 197 K N 3.987 124.361 120.400 -0.044 0.000 2.482 197 K HA 0.583 4.903 4.320 0.000 0.000 0.251 197 K C -1.869 174.531 176.600 -0.333 0.000 0.936 197 K CA -0.610 55.473 56.287 -0.340 0.000 0.791 197 K CB 1.631 33.956 32.500 -0.291 0.000 1.213 197 K HN 0.611 nan 8.250 nan 0.000 0.428 198 I N 5.567 125.857 120.570 -0.467 0.000 2.439 198 I HA 0.290 4.461 4.170 0.000 0.000 0.283 198 I C -0.696 175.229 176.117 -0.320 0.000 1.023 198 I CA -0.779 60.288 61.300 -0.388 0.000 1.100 198 I CB 1.574 39.319 38.000 -0.425 0.000 1.238 198 I HN 0.501 nan 8.210 nan 0.000 0.445 199 I N 6.898 127.336 120.570 -0.220 0.000 2.276 199 I HA 0.259 4.429 4.170 0.000 0.000 0.290 199 I C 0.586 176.652 176.117 -0.085 0.000 1.109 199 I CA -0.160 61.054 61.300 -0.144 0.000 1.229 199 I CB -0.007 37.938 38.000 -0.093 0.000 1.452 199 I HN 0.577 nan 8.210 nan 0.000 0.497 200 R N 5.014 125.483 120.500 -0.051 0.000 2.598 200 R HA 0.582 4.922 4.340 0.000 0.000 0.279 200 R C -0.525 175.796 176.300 0.035 0.000 0.984 200 R CA -0.983 55.114 56.100 -0.004 0.000 0.999 200 R CB 1.310 31.619 30.300 0.015 0.000 1.114 200 R HN 0.077 nan 8.270 nan 0.000 0.493 201 K N 1.023 121.434 120.400 0.018 0.000 2.138 201 K HA 0.216 4.536 4.320 0.000 0.000 0.251 201 K C -0.437 176.179 176.600 0.027 0.000 1.015 201 K CA -0.429 55.871 56.287 0.021 0.000 0.917 201 K CB 1.284 33.785 32.500 0.003 0.000 1.021 201 K HN 0.637 nan 8.250 nan 0.000 0.485 202 S N 0.088 115.800 115.700 0.020 0.000 2.614 202 S HA 0.121 4.591 4.470 0.000 0.000 0.275 202 S C 0.314 174.909 174.600 -0.008 0.000 1.161 202 S CA -0.709 57.493 58.200 0.005 0.000 0.969 202 S CB 0.766 63.977 63.200 0.019 0.000 1.059 202 S HN 0.573 nan 8.310 nan 0.000 0.482 203 E N 2.274 122.462 120.200 -0.020 0.000 2.482 203 E HA 0.030 4.380 4.350 0.000 0.000 0.196 203 E C 1.150 177.738 176.600 -0.020 0.000 1.047 203 E CA 0.807 57.196 56.400 -0.018 0.000 0.869 203 E CB 0.067 29.755 29.700 -0.020 0.000 0.836 203 E HN 0.446 nan 8.360 nan 0.000 0.520 204 T N -0.416 114.121 114.554 -0.028 0.000 3.046 204 T HA 0.008 4.358 4.350 0.000 0.000 0.242 204 T C 1.629 176.320 174.700 -0.014 0.000 1.018 204 T CA 1.050 63.132 62.100 -0.030 0.000 1.131 204 T CB 0.080 68.915 68.868 -0.056 0.000 0.904 204 T HN 0.291 nan 8.240 nan 0.000 0.459 205 S N -1.166 114.532 115.700 -0.004 0.000 2.787 205 S HA 0.498 4.968 4.470 0.000 0.000 0.255 205 S C 1.546 176.164 174.600 0.030 0.000 1.051 205 S CA 0.842 59.053 58.200 0.018 0.000 1.124 205 S CB 0.480 63.702 63.200 0.037 0.000 1.104 205 S HN 0.772 nan 8.310 nan 0.000 0.623 206 G N 2.127 110.941 108.800 0.023 0.000 3.909 206 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 206 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 206 G C 0.072 174.995 174.900 0.038 0.000 1.404 206 G CA 0.093 45.208 45.100 0.025 0.000 0.905 206 G HN 0.662 nan 8.290 nan 0.000 0.589 207 R N -0.779 119.758 120.500 0.061 0.000 2.795 207 R HA 0.643 4.983 4.340 0.000 0.000 0.275 207 R C -1.808 174.585 176.300 0.156 0.000 0.981 207 R CA -0.716 55.430 56.100 0.076 0.000 0.917 207 R CB 2.277 32.605 30.300 0.048 0.000 1.202 207 R HN 0.392 nan 8.270 nan 0.000 0.469 208 Y N 0.332 120.622 120.300 -0.017 0.000 2.396 208 Y HA 0.489 5.039 4.550 0.000 0.000 0.332 208 Y C -1.230 174.647 175.900 -0.038 0.000 1.034 208 Y CA -0.790 57.301 58.100 -0.015 0.000 1.057 208 Y CB 1.857 40.306 38.460 -0.018 0.000 1.220 208 Y HN 0.772 nan 8.280 nan 0.000 0.440 209 A N 4.099 126.556 122.820 -0.606 0.000 2.409 209 A HA 0.611 4.931 4.320 0.000 0.000 0.267 209 A C -0.338 176.646 177.584 -1.001 0.000 1.127 209 A CA 0.134 51.810 52.037 -0.601 0.000 0.795 209 A CB 0.198 19.084 19.000 -0.191 0.000 1.061 209 A HN 0.620 nan 8.150 nan 0.000 0.502 210 S N 1.137 116.379 115.700 -0.763 0.000 2.541 210 S HA 0.703 5.173 4.470 0.000 0.000 0.280 210 S C -1.646 172.615 174.600 -0.565 0.000 1.112 210 S CA -0.356 57.530 58.200 -0.524 0.000 0.925 210 S CB 0.601 63.634 63.200 -0.278 0.000 1.067 210 S HN 0.500 nan 8.310 nan 0.000 0.479 211 Y N 2.008 122.226 120.300 -0.137 0.000 2.446 211 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 211 Y C 0.548 176.429 175.900 -0.032 0.000 0.984 211 Y CA -0.888 57.168 58.100 -0.073 0.000 1.058 211 Y CB 1.485 39.904 38.460 -0.068 0.000 1.220 211 Y HN 0.353 nan 8.280 nan 0.000 0.455 212 R N 3.135 123.708 120.500 0.122 0.000 2.532 212 R HA 0.485 4.825 4.340 0.000 0.000 0.297 212 R C -1.310 175.057 176.300 0.113 0.000 0.984 212 R CA -0.858 55.303 56.100 0.102 0.000 0.884 212 R CB 2.984 33.337 30.300 0.088 0.000 1.182 212 R HN 0.821 nan 8.270 nan 0.000 0.442 213 I N 1.802 122.428 120.570 0.093 0.000 2.428 213 I HA 0.261 4.431 4.170 0.000 0.000 0.296 213 I C -0.347 175.813 176.117 0.071 0.000 0.985 213 I CA -0.581 60.769 61.300 0.083 0.000 1.260 213 I CB 1.305 39.345 38.000 0.067 0.000 1.389 213 I HN 0.650 nan 8.210 nan 0.000 0.484 214 C N 8.602 127.944 119.300 0.068 0.000 2.273 214 C HA 0.526 4.986 4.460 0.000 0.000 0.328 214 C C 0.285 175.303 174.990 0.046 0.000 1.275 214 C CA -0.733 58.320 59.018 0.059 0.000 1.704 214 C CB -0.387 27.392 27.740 0.064 0.000 2.326 214 C HN 0.881 nan 8.230 nan 0.000 0.517 215 M N 0.000 119.623 119.600 0.039 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.318 55.300 0.031 0.000 0.988 215 M CB 0.000 32.616 32.600 0.026 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411