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 1g8w_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLNGNGE PRVGSLGRAF DATA SEQUENCE YSAPIQIWDN TTGTVASFAT SFTFNIQVPN NAGPADGLAF ALVPVGSQPK DATA SEQUENCE DKGGFLGLFD GSNSNFHTVA VEFDTLYNKD WDPTERHIGI DVNSIRSIKT DATA SEQUENCE TRWDFVNGEN AEVLITYDSS TNLLVASLVY PSQKTSFIVS DTVDLKSVLP DATA SEQUENCE EWVSVGFSAT TGINKGNVET NDVLSWSFAS KLS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 N N 2.491 121.212 118.700 0.034 0.000 2.609 2 N HA 0.287 5.026 4.740 -0.003 0.000 0.234 2 N C -1.383 174.158 175.510 0.052 0.000 1.001 2 N CA -0.594 52.485 53.050 0.047 0.000 0.926 2 N CB 0.676 39.190 38.487 0.045 0.000 1.130 2 N HN 0.478 nan 8.380 nan 0.000 0.510 3 D N 1.566 122.001 120.400 0.059 0.000 2.340 3 D HA 0.475 5.113 4.640 -0.003 0.000 0.251 3 D C -0.266 176.095 176.300 0.102 0.000 1.080 3 D CA -0.217 53.821 54.000 0.064 0.000 0.971 3 D CB 1.967 42.791 40.800 0.041 0.000 1.137 3 D HN 0.240 nan 8.370 nan 0.000 0.475 4 I N 0.460 121.098 120.570 0.113 0.000 2.722 4 I HA 0.445 4.613 4.170 -0.003 0.000 0.292 4 I C -2.324 173.871 176.117 0.130 0.000 1.267 4 I CA -0.786 60.608 61.300 0.157 0.000 1.036 4 I CB 1.937 40.068 38.000 0.219 0.000 1.281 4 I HN 0.362 nan 8.210 nan 0.000 0.423 5 Y N 8.376 128.649 120.300 -0.044 0.000 2.436 5 Y HA 0.704 5.253 4.550 -0.002 0.000 0.327 5 Y C -2.192 173.615 175.900 -0.154 0.000 1.138 5 Y CA -1.174 56.809 58.100 -0.196 0.000 1.042 5 Y CB 1.410 39.778 38.460 -0.153 0.000 1.302 5 Y HN 0.556 nan 8.280 nan 0.000 0.439 6 F N 2.960 122.173 119.950 -1.228 0.000 2.645 6 F HA 0.742 5.268 4.527 -0.002 0.000 0.310 6 F C -1.913 172.995 175.800 -1.488 0.000 1.102 6 F CA -1.353 55.851 58.000 -1.326 0.000 0.952 6 F CB 1.835 40.137 39.000 -1.164 0.000 1.326 6 F HN 0.468 nan 8.300 nan 0.000 0.456 7 N N 1.252 119.436 118.700 -0.859 0.000 2.519 7 N HA 0.526 5.265 4.740 -0.003 0.000 0.291 7 N C -2.416 172.888 175.510 -0.343 0.000 1.107 7 N CA -0.450 52.267 53.050 -0.555 0.000 0.904 7 N CB 1.065 39.385 38.487 -0.277 0.000 1.500 7 N HN 0.537 nan 8.380 nan 0.000 0.510 8 F N 1.938 121.823 119.950 -0.108 0.000 2.375 8 F HA 0.408 4.934 4.527 -0.002 0.000 0.361 8 F C 1.338 177.010 175.800 -0.215 0.000 1.117 8 F CA -0.633 57.209 58.000 -0.262 0.000 1.037 8 F CB 2.054 40.697 39.000 -0.594 0.000 1.192 8 F HN 0.543 nan 8.300 nan 0.000 0.452 9 Q N 1.594 121.431 119.800 0.062 0.000 2.319 9 Q HA 0.214 4.552 4.340 -0.003 0.000 0.202 9 Q C 0.248 176.286 176.000 0.062 0.000 0.896 9 Q CA 0.132 55.980 55.803 0.074 0.000 0.942 9 Q CB 0.986 29.770 28.738 0.077 0.000 1.083 9 Q HN 0.513 nan 8.270 nan 0.000 0.510 10 R N -0.055 120.432 120.500 -0.022 0.000 2.572 10 R HA 0.233 4.572 4.340 -0.003 0.000 0.273 10 R C -1.713 174.520 176.300 -0.111 0.000 1.168 10 R CA -0.363 55.752 56.100 0.025 0.000 1.021 10 R CB 0.706 31.032 30.300 0.042 0.000 1.249 10 R HN -0.095 nan 8.270 nan 0.000 0.423 11 F N 2.194 122.163 119.950 0.032 0.000 2.370 11 F HA 0.469 4.995 4.527 -0.002 0.000 0.324 11 F C 0.942 176.690 175.800 -0.088 0.000 1.116 11 F CA -0.058 57.908 58.000 -0.057 0.000 1.123 11 F CB 0.907 39.904 39.000 -0.005 0.000 1.238 11 F HN 0.397 nan 8.300 nan 0.000 0.536 12 N N 0.742 119.463 118.700 0.036 0.000 2.367 12 N HA 0.041 4.780 4.740 -0.003 0.000 0.278 12 N C 0.101 175.600 175.510 -0.019 0.000 1.117 12 N CA -0.346 52.698 53.050 -0.010 0.000 0.867 12 N CB 1.773 40.220 38.487 -0.067 0.000 1.649 12 N HN 0.714 nan 8.380 nan 0.000 0.479 13 E N 1.231 121.427 120.200 -0.007 0.000 2.478 13 E HA -0.098 4.250 4.350 -0.003 0.000 0.198 13 E C 1.179 177.760 176.600 -0.032 0.000 1.046 13 E CA 1.068 57.461 56.400 -0.011 0.000 0.870 13 E CB -0.536 29.159 29.700 -0.009 0.000 0.818 13 E HN 0.714 nan 8.360 nan 0.000 0.527 14 T N 0.562 115.087 114.554 -0.048 0.000 3.035 14 T HA -0.105 4.244 4.350 -0.003 0.000 0.268 14 T C 1.119 175.773 174.700 -0.077 0.000 1.109 14 T CA 1.041 63.108 62.100 -0.055 0.000 1.119 14 T CB -0.392 68.447 68.868 -0.048 0.000 0.900 14 T HN 0.232 nan 8.240 nan 0.000 0.503 15 N N 0.302 118.940 118.700 -0.103 0.000 2.416 15 N HA 0.307 5.046 4.740 -0.003 0.000 0.267 15 N C -0.877 174.564 175.510 -0.115 0.000 1.294 15 N CA -0.518 52.448 53.050 -0.141 0.000 0.891 15 N CB 0.094 38.505 38.487 -0.126 0.000 1.238 15 N HN 0.279 nan 8.380 nan 0.000 0.508 16 L N 0.489 121.685 121.223 -0.044 0.000 2.388 16 L HA 0.596 4.935 4.340 -0.003 0.000 0.264 16 L C -0.694 176.199 176.870 0.038 0.000 0.998 16 L CA -0.804 54.065 54.840 0.050 0.000 0.817 16 L CB 2.398 44.511 42.059 0.090 0.000 1.338 16 L HN 0.057 nan 8.230 nan 0.000 0.414 17 I N 4.172 124.801 120.570 0.097 0.000 2.328 17 I HA 0.362 4.530 4.170 -0.003 0.000 0.287 17 I C -0.721 175.453 176.117 0.096 0.000 1.012 17 I CA -0.381 60.979 61.300 0.101 0.000 1.195 17 I CB 0.814 38.916 38.000 0.170 0.000 1.350 17 I HN 0.272 nan 8.210 nan 0.000 0.464 18 L N 6.877 128.124 121.223 0.040 0.000 2.309 18 L HA 0.509 4.847 4.340 -0.003 0.000 0.282 18 L C -0.339 176.540 176.870 0.014 0.000 1.036 18 L CA -0.593 54.248 54.840 0.002 0.000 0.806 18 L CB 1.345 43.392 42.059 -0.020 0.000 1.220 18 L HN 0.551 nan 8.230 nan 0.000 0.429 19 Q N 3.357 123.155 119.800 -0.002 0.000 2.337 19 Q HA 0.515 4.854 4.340 -0.003 0.000 0.270 19 Q C -0.511 175.478 176.000 -0.017 0.000 1.043 19 Q CA -0.834 54.976 55.803 0.012 0.000 0.794 19 Q CB 2.717 31.490 28.738 0.059 0.000 1.281 19 Q HN 0.507 nan 8.270 nan 0.000 0.446 20 R N 0.902 121.394 120.500 -0.013 0.000 3.982 20 R HA -0.210 4.128 4.340 -0.003 0.000 0.360 20 R C 0.162 176.445 176.300 -0.029 0.000 0.241 20 R CA 1.698 57.786 56.100 -0.020 0.000 1.177 20 R CB -1.388 28.899 30.300 -0.021 0.000 1.024 20 R HN 0.831 nan 8.270 nan 0.000 0.550 21 D N 1.751 122.130 120.400 -0.035 0.000 2.378 21 D HA 0.147 4.786 4.640 -0.003 0.000 0.227 21 D C 0.637 176.904 176.300 -0.055 0.000 1.012 21 D CA 0.964 54.940 54.000 -0.040 0.000 0.905 21 D CB -0.291 40.487 40.800 -0.037 0.000 0.895 21 D HN 0.521 nan 8.370 nan 0.000 0.532 22 A N 0.887 123.666 122.820 -0.069 0.000 2.483 22 A HA 0.408 4.727 4.320 -0.003 0.000 0.238 22 A C 0.707 178.245 177.584 -0.077 0.000 1.070 22 A CA 0.080 52.061 52.037 -0.094 0.000 0.770 22 A CB 0.264 19.194 19.000 -0.116 0.000 1.008 22 A HN 0.198 nan 8.150 nan 0.000 0.497 23 S N -0.260 115.386 115.700 -0.090 0.000 2.595 23 S HA 0.538 5.007 4.470 -0.003 0.000 0.270 23 S C -1.252 173.300 174.600 -0.079 0.000 1.145 23 S CA -0.674 57.486 58.200 -0.067 0.000 0.825 23 S CB 0.950 64.121 63.200 -0.049 0.000 1.107 23 S HN 1.120 nan 8.310 nan 0.000 0.461 24 V N 3.004 122.890 119.914 -0.048 0.000 2.357 24 V HA 0.627 4.745 4.120 -0.003 0.000 0.284 24 V C 0.866 176.953 176.094 -0.012 0.000 1.018 24 V CA -0.237 62.044 62.300 -0.032 0.000 0.841 24 V CB 0.983 32.814 31.823 0.013 0.000 0.991 24 V HN 1.139 nan 8.190 nan 0.000 0.437 25 S N 3.584 119.277 115.700 -0.012 0.000 2.580 25 S HA 0.041 4.510 4.470 -0.003 0.000 0.266 25 S C 1.556 176.166 174.600 0.017 0.000 1.354 25 S CA 0.184 58.384 58.200 0.001 0.000 1.008 25 S CB 0.898 64.099 63.200 0.003 0.000 0.898 25 S HN 1.073 nan 8.310 nan 0.000 0.555 26 S N 0.641 116.350 115.700 0.015 0.000 2.419 26 S HA -0.117 4.351 4.470 -0.003 0.000 0.233 26 S C 1.637 176.255 174.600 0.029 0.000 1.016 26 S CA 0.809 59.020 58.200 0.019 0.000 0.974 26 S CB -1.143 62.065 63.200 0.014 0.000 0.786 26 S HN 1.107 nan 8.310 nan 0.000 0.492 27 S N 0.428 116.148 115.700 0.034 0.000 2.650 27 S HA 0.468 4.936 4.470 -0.003 0.000 0.219 27 S C 1.411 176.053 174.600 0.069 0.000 0.960 27 S CA 0.159 58.386 58.200 0.045 0.000 0.925 27 S CB -0.608 62.617 63.200 0.042 0.000 0.775 27 S HN 1.430 nan 8.310 nan 0.000 0.525 28 G N 0.603 109.451 108.800 0.079 0.000 2.137 28 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.237 28 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.237 28 G C -0.313 174.715 174.900 0.213 0.000 1.002 28 G CA -0.092 45.089 45.100 0.134 0.000 0.702 28 G HN 0.605 nan 8.290 nan 0.000 0.515 29 Q N -0.935 118.935 119.800 0.117 0.000 2.245 29 Q HA 0.637 4.976 4.340 -0.003 0.000 0.256 29 Q C -0.166 175.765 176.000 -0.116 0.000 0.942 29 Q CA -1.056 54.782 55.803 0.058 0.000 0.896 29 Q CB 2.127 30.878 28.738 0.022 0.000 1.272 29 Q HN 0.288 nan 8.270 nan 0.000 0.442 30 L N 3.508 124.481 121.223 -0.418 0.000 2.295 30 L HA 0.210 4.548 4.340 -0.003 0.000 0.288 30 L C -0.761 175.887 176.870 -0.370 0.000 1.079 30 L CA 0.392 54.885 54.840 -0.579 0.000 0.830 30 L CB 0.131 41.464 42.059 -1.210 0.000 1.200 30 L HN 0.457 nan 8.230 nan 0.000 0.438 31 R N 6.106 126.467 120.500 -0.231 0.000 2.233 31 R HA 0.249 4.587 4.340 -0.003 0.000 0.334 31 R C 0.742 176.943 176.300 -0.166 0.000 1.037 31 R CA -0.451 55.550 56.100 -0.166 0.000 0.920 31 R CB 0.820 31.061 30.300 -0.098 0.000 1.137 31 R HN 0.760 nan 8.270 nan 0.000 0.492 32 L N 1.057 122.166 121.223 -0.190 0.000 2.141 32 L HA -0.083 4.256 4.340 -0.003 0.000 0.209 32 L C 1.218 178.019 176.870 -0.115 0.000 1.094 32 L CA 1.208 55.945 54.840 -0.172 0.000 0.763 32 L CB -0.254 41.685 42.059 -0.199 0.000 0.908 32 L HN 0.614 nan 8.230 nan 0.000 0.437 33 T N -3.869 110.630 114.554 -0.090 0.000 2.924 33 T HA 0.372 4.720 4.350 -0.003 0.000 0.291 33 T C 0.033 174.706 174.700 -0.045 0.000 1.045 33 T CA -1.018 61.046 62.100 -0.060 0.000 1.015 33 T CB 1.830 70.670 68.868 -0.047 0.000 1.103 33 T HN -0.136 nan 8.240 nan 0.000 0.496 34 N N 0.551 119.231 118.700 -0.033 0.000 2.288 34 N HA 0.417 5.155 4.740 -0.003 0.000 0.237 34 N C -0.538 174.962 175.510 -0.016 0.000 1.311 34 N CA -0.274 52.761 53.050 -0.024 0.000 0.909 34 N CB 0.231 38.707 38.487 -0.019 0.000 1.167 34 N HN 0.567 nan 8.380 nan 0.000 0.476 35 L N 1.032 122.248 121.223 -0.012 0.000 2.354 35 L HA 0.346 4.685 4.340 -0.003 0.000 0.264 35 L C 0.684 177.551 176.870 -0.005 0.000 1.008 35 L CA -0.769 54.067 54.840 -0.006 0.000 0.819 35 L CB 1.735 43.792 42.059 -0.005 0.000 1.339 35 L HN 0.581 nan 8.230 nan 0.000 0.420 36 N N 0.778 119.477 118.700 -0.002 0.000 2.380 36 N HA 0.105 4.843 4.740 -0.003 0.000 0.255 36 N C 0.714 176.224 175.510 -0.000 0.000 1.158 36 N CA 0.520 53.570 53.050 -0.001 0.000 0.878 36 N CB 0.995 39.482 38.487 -0.000 0.000 1.138 36 N HN 0.917 nan 8.380 nan 0.000 0.509 37 G N 1.787 110.587 108.800 -0.000 0.000 2.550 37 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.233 37 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.233 37 G C 0.905 175.806 174.900 0.002 0.000 1.170 37 G CA 0.408 45.509 45.100 0.001 0.000 0.693 37 G HN 0.555 nan 8.290 nan 0.000 0.512 38 N N 1.826 120.528 118.700 0.003 0.000 2.571 38 N HA 0.282 5.020 4.740 -0.003 0.000 0.189 38 N C 1.712 177.225 175.510 0.005 0.000 1.154 38 N CA 0.842 53.894 53.050 0.004 0.000 0.907 38 N CB -0.105 38.384 38.487 0.004 0.000 0.977 38 N HN 1.493 nan 8.380 nan 0.000 0.449 39 G N 0.876 109.679 108.800 0.005 0.000 2.157 39 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.239 39 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.239 39 G C -0.345 174.560 174.900 0.009 0.000 0.982 39 G CA -0.243 44.861 45.100 0.007 0.000 0.650 39 G HN 0.269 nan 8.290 nan 0.000 0.527 40 E N 0.618 120.822 120.200 0.007 0.000 2.204 40 E HA 0.403 4.752 4.350 -0.003 0.000 0.276 40 E C -2.704 173.900 176.600 0.006 0.000 0.974 40 E CA -2.202 54.204 56.400 0.009 0.000 0.815 40 E CB 1.467 31.172 29.700 0.008 0.000 1.119 40 E HN 0.040 nan 8.360 nan 0.000 0.393 41 P HA -0.032 nan 4.420 nan 0.000 0.260 41 P C 0.034 177.334 177.300 0.001 0.000 1.185 41 P CA 0.411 63.514 63.100 0.004 0.000 0.763 41 P CB 0.320 32.026 31.700 0.009 0.000 0.776 42 R N 2.962 123.461 120.500 -0.003 0.000 2.734 42 R HA 0.175 4.513 4.340 -0.003 0.000 0.266 42 R C -0.454 175.845 176.300 -0.002 0.000 1.044 42 R CA -0.274 55.825 56.100 -0.003 0.000 1.128 42 R CB 0.324 30.620 30.300 -0.006 0.000 1.010 42 R HN 0.197 nan 8.270 nan 0.000 0.461 43 V N 2.795 122.709 119.914 -0.001 0.000 2.607 43 V HA 0.280 4.399 4.120 -0.003 0.000 0.289 43 V C 0.996 177.092 176.094 0.002 0.000 1.053 43 V CA 0.718 63.018 62.300 0.001 0.000 0.996 43 V CB 1.301 33.125 31.823 0.002 0.000 0.995 43 V HN 1.090 nan 8.190 nan 0.000 0.476 44 G N 3.492 112.295 108.800 0.005 0.000 2.273 44 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.280 44 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.280 44 G C 0.278 175.180 174.900 0.005 0.000 1.047 44 G CA 0.524 45.630 45.100 0.009 0.000 0.869 44 G HN 0.913 nan 8.290 nan 0.000 0.502 45 S N -0.970 114.729 115.700 -0.002 0.000 2.586 45 S HA 0.784 5.253 4.470 -0.003 0.000 0.274 45 S C -0.002 174.590 174.600 -0.013 0.000 1.281 45 S CA -0.306 57.888 58.200 -0.010 0.000 1.035 45 S CB 1.207 64.397 63.200 -0.017 0.000 0.962 45 S HN 1.127 nan 8.310 nan 0.000 0.512 46 L N 3.513 124.723 121.223 -0.021 0.000 2.505 46 L HA 0.788 5.126 4.340 -0.003 0.000 0.266 46 L C -0.540 176.304 176.870 -0.043 0.000 0.954 46 L CA -0.184 54.640 54.840 -0.027 0.000 0.852 46 L CB 1.542 43.592 42.059 -0.015 0.000 1.282 46 L HN 0.832 nan 8.230 nan 0.000 0.403 47 G N 4.438 113.199 108.800 -0.065 0.000 2.719 47 G HA2 0.677 4.635 3.960 -0.003 0.000 0.298 47 G HA3 0.677 4.635 3.960 -0.003 0.000 0.298 47 G C -1.802 173.021 174.900 -0.128 0.000 1.411 47 G CA -0.707 44.341 45.100 -0.086 0.000 0.991 47 G HN 0.568 nan 8.290 nan 0.000 0.509 48 R N 0.014 120.425 120.500 -0.149 0.000 2.795 48 R HA 0.843 5.182 4.340 -0.003 0.000 0.275 48 R C -1.015 175.059 176.300 -0.377 0.000 0.981 48 R CA -0.987 54.941 56.100 -0.287 0.000 0.917 48 R CB 2.666 32.854 30.300 -0.186 0.000 1.202 48 R HN 0.800 nan 8.270 nan 0.000 0.469 49 A N 2.164 124.576 122.820 -0.680 0.000 2.488 49 A HA 0.794 5.112 4.320 -0.003 0.000 0.298 49 A C -1.529 175.578 177.584 -0.795 0.000 1.044 49 A CA -0.585 51.159 52.037 -0.489 0.000 0.693 49 A CB 1.030 19.897 19.000 -0.222 0.000 1.272 49 A HN 0.531 nan 8.150 nan 0.000 0.402 50 F N -0.082 119.921 119.950 0.088 0.000 2.629 50 F HA 0.520 5.045 4.527 -0.003 0.000 0.316 50 F C -0.404 175.565 175.800 0.281 0.000 1.081 50 F CA -0.767 57.322 58.000 0.150 0.000 0.954 50 F CB 1.337 40.361 39.000 0.040 0.000 1.337 50 F HN 0.617 nan 8.300 nan 0.000 0.474 51 Y N 1.287 121.842 120.300 0.425 0.000 2.377 51 Y HA 0.187 4.736 4.550 -0.002 0.000 0.330 51 Y C 1.498 177.481 175.900 0.139 0.000 1.108 51 Y CA -0.550 57.678 58.100 0.214 0.000 1.308 51 Y CB 1.274 39.771 38.460 0.061 0.000 1.216 51 Y HN 0.633 nan 8.280 nan 0.000 0.518 52 S N 3.331 118.775 115.700 -0.426 0.000 2.537 52 S HA 0.088 4.556 4.470 -0.003 0.000 0.240 52 S C 0.595 174.978 174.600 -0.361 0.000 0.981 52 S CA 0.292 58.290 58.200 -0.338 0.000 0.948 52 S CB -0.452 62.570 63.200 -0.297 0.000 0.759 52 S HN 0.748 nan 8.310 nan 0.000 0.531 53 A N 2.027 124.530 122.820 -0.530 0.000 2.331 53 A HA 0.756 5.074 4.320 -0.003 0.000 0.320 53 A C -2.806 174.847 177.584 0.115 0.000 1.138 53 A CA -2.142 49.800 52.037 -0.158 0.000 0.790 53 A CB 0.731 19.681 19.000 -0.083 0.000 1.206 53 A HN 0.203 nan 8.150 nan 0.000 0.470 54 P HA 0.269 nan 4.420 nan 0.000 0.269 54 P C -0.648 176.904 177.300 0.419 0.000 1.215 54 P CA 0.030 63.284 63.100 0.256 0.000 0.780 54 P CB 0.452 32.291 31.700 0.231 0.000 0.898 55 I N 1.572 122.340 120.570 0.331 0.000 2.474 55 I HA 0.289 4.457 4.170 -0.003 0.000 0.294 55 I C 0.267 176.341 176.117 -0.072 0.000 1.005 55 I CA -0.631 60.782 61.300 0.188 0.000 1.113 55 I CB 1.490 39.545 38.000 0.091 0.000 1.289 55 I HN 0.369 nan 8.210 nan 0.000 0.436 56 Q N 3.842 123.330 119.800 -0.519 0.000 2.349 56 Q HA 0.254 4.592 4.340 -0.003 0.000 0.254 56 Q C 0.268 176.036 176.000 -0.387 0.000 0.980 56 Q CA -0.220 54.948 55.803 -1.058 0.000 0.924 56 Q CB 1.254 29.006 28.738 -1.644 0.000 1.209 56 Q HN 0.609 nan 8.270 nan 0.000 0.445 57 I N 5.665 126.113 120.570 -0.202 0.000 3.030 57 I HA 0.112 4.281 4.170 -0.003 0.000 0.270 57 I C -0.551 175.712 176.117 0.243 0.000 1.211 57 I CA 0.472 61.825 61.300 0.089 0.000 1.479 57 I CB 0.410 38.514 38.000 0.173 0.000 1.105 57 I HN 0.628 nan 8.210 nan 0.000 0.447 58 W N -0.579 120.644 121.300 -0.129 0.000 3.153 58 W HA 0.386 5.044 4.660 -0.003 0.000 0.316 58 W C -1.991 174.470 176.519 -0.098 0.000 1.255 58 W CA -1.198 56.108 57.345 -0.064 0.000 1.192 58 W CB 0.250 29.713 29.460 0.006 0.000 1.400 58 W HN -0.249 nan 8.180 nan 0.000 0.568 59 D N 1.919 122.278 120.400 -0.068 0.000 2.408 59 D HA 0.155 4.794 4.640 -0.003 0.000 0.243 59 D C 0.203 176.409 176.300 -0.156 0.000 1.075 59 D CA -0.294 53.562 54.000 -0.240 0.000 0.832 59 D CB 1.586 42.339 40.800 -0.079 0.000 1.162 59 D HN 0.481 nan 8.370 nan 0.000 0.515 60 N N 1.650 120.106 118.700 -0.406 0.000 2.494 60 N HA -0.118 4.621 4.740 -0.003 0.000 0.182 60 N C 1.560 177.084 175.510 0.024 0.000 1.076 60 N CA 1.447 54.429 53.050 -0.114 0.000 0.908 60 N CB 0.317 38.675 38.487 -0.214 0.000 0.967 60 N HN 0.481 nan 8.380 nan 0.000 0.449 61 T N -4.486 110.061 114.554 -0.012 0.000 3.031 61 T HA -0.026 4.323 4.350 -0.003 0.000 0.254 61 T C 1.681 176.406 174.700 0.041 0.000 1.060 61 T CA 1.349 63.461 62.100 0.019 0.000 1.135 61 T CB -0.571 68.300 68.868 0.005 0.000 0.896 61 T HN 0.191 nan 8.240 nan 0.000 0.472 62 T N -2.618 111.965 114.554 0.048 0.000 3.022 62 T HA 0.461 4.810 4.350 -0.003 0.000 0.250 62 T C 1.915 176.670 174.700 0.092 0.000 1.060 62 T CA 0.669 62.804 62.100 0.059 0.000 1.013 62 T CB -0.306 68.590 68.868 0.047 0.000 0.982 62 T HN 0.923 nan 8.240 nan 0.000 0.508 63 G N 2.140 111.025 108.800 0.142 0.000 2.166 63 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.260 63 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.260 63 G C 0.259 175.277 174.900 0.197 0.000 0.986 63 G CA 0.654 45.874 45.100 0.199 0.000 0.683 63 G HN 1.182 nan 8.290 nan 0.000 0.527 64 T N -2.238 112.424 114.554 0.180 0.000 2.922 64 T HA 0.727 5.076 4.350 -0.003 0.000 0.285 64 T C 0.029 174.870 174.700 0.235 0.000 1.005 64 T CA -0.366 61.829 62.100 0.159 0.000 1.061 64 T CB 2.866 71.795 68.868 0.102 0.000 1.007 64 T HN 0.768 nan 8.240 nan 0.000 0.502 65 V N 1.121 121.156 119.914 0.202 0.000 2.769 65 V HA 0.758 4.876 4.120 -0.003 0.000 0.312 65 V C 0.542 176.771 176.094 0.226 0.000 1.061 65 V CA -1.279 61.178 62.300 0.263 0.000 0.931 65 V CB 1.624 33.595 31.823 0.245 0.000 1.010 65 V HN 1.326 nan 8.190 nan 0.000 0.433 66 A N 2.373 125.357 122.820 0.273 0.000 2.302 66 A HA 0.724 5.043 4.320 -0.003 0.000 0.285 66 A C 0.253 178.039 177.584 0.336 0.000 1.105 66 A CA -0.200 51.987 52.037 0.251 0.000 0.816 66 A CB 0.567 19.711 19.000 0.239 0.000 1.067 66 A HN 0.754 nan 8.150 nan 0.000 0.489 67 S N 0.050 115.875 115.700 0.209 0.000 2.565 67 S HA 0.792 5.261 4.470 -0.003 0.000 0.290 67 S C -0.708 174.015 174.600 0.206 0.000 1.150 67 S CA -0.233 58.044 58.200 0.129 0.000 1.058 67 S CB 0.660 63.847 63.200 -0.022 0.000 1.032 67 S HN 0.844 nan 8.310 nan 0.000 0.510 68 F N -0.604 119.391 119.950 0.075 0.000 2.686 68 F HA 0.930 5.456 4.527 -0.003 0.000 0.311 68 F C -0.953 174.778 175.800 -0.114 0.000 1.128 68 F CA -1.398 56.540 58.000 -0.104 0.000 0.946 68 F CB 0.874 39.809 39.000 -0.109 0.000 1.336 68 F HN 0.654 nan 8.300 nan 0.000 0.457 69 A N 0.986 123.819 122.820 0.023 0.000 2.547 69 A HA 0.761 5.079 4.320 -0.003 0.000 0.297 69 A C -1.283 176.272 177.584 -0.047 0.000 1.056 69 A CA -0.411 51.621 52.037 -0.007 0.000 0.688 69 A CB 1.638 20.590 19.000 -0.080 0.000 1.282 69 A HN 1.222 nan 8.150 nan 0.000 0.400 70 T N 0.303 114.906 114.554 0.082 0.000 2.916 70 T HA 0.768 5.116 4.350 -0.003 0.000 0.305 70 T C -0.913 173.905 174.700 0.197 0.000 1.119 70 T CA 0.290 62.493 62.100 0.172 0.000 1.008 70 T CB 1.285 70.331 68.868 0.296 0.000 1.129 70 T HN 2.033 nan 8.240 nan 0.000 0.480 71 S N 3.089 118.982 115.700 0.321 0.000 2.548 71 S HA 0.908 5.377 4.470 -0.003 0.000 0.276 71 S C -1.177 173.715 174.600 0.486 0.000 1.129 71 S CA -0.810 57.510 58.200 0.201 0.000 0.931 71 S CB 1.190 64.440 63.200 0.084 0.000 1.068 71 S HN 0.890 nan 8.310 nan 0.000 0.480 72 F N -1.476 118.630 119.950 0.260 0.000 2.668 72 F HA 0.820 5.346 4.527 -0.002 0.000 0.309 72 F C -0.951 174.913 175.800 0.105 0.000 1.117 72 F CA -0.906 57.271 58.000 0.294 0.000 0.951 72 F CB 1.240 40.473 39.000 0.389 0.000 1.323 72 F HN 0.457 nan 8.300 nan 0.000 0.451 73 T N 3.016 117.735 114.554 0.275 0.000 2.786 73 T HA 0.634 4.982 4.350 -0.003 0.000 0.283 73 T C -1.124 173.656 174.700 0.132 0.000 0.992 73 T CA -0.391 61.734 62.100 0.042 0.000 0.954 73 T CB 0.710 69.601 68.868 0.039 0.000 0.934 73 T HN 0.612 nan 8.240 nan 0.000 0.440 74 F N 1.339 121.296 119.950 0.011 0.000 2.598 74 F HA 0.784 5.309 4.527 -0.002 0.000 0.327 74 F C -0.514 175.288 175.800 0.004 0.000 1.057 74 F CA -1.477 56.508 58.000 -0.024 0.000 0.957 74 F CB 1.465 40.425 39.000 -0.067 0.000 1.278 74 F HN 0.355 nan 8.300 nan 0.000 0.484 75 N N 2.584 121.513 118.700 0.382 0.000 2.480 75 N HA 0.382 5.121 4.740 -0.003 0.000 0.289 75 N C -1.983 173.728 175.510 0.335 0.000 1.073 75 N CA -0.261 52.968 53.050 0.297 0.000 0.885 75 N CB 1.589 40.163 38.487 0.145 0.000 1.421 75 N HN 0.786 nan 8.380 nan 0.000 0.503 76 I N 2.277 123.113 120.570 0.444 0.000 2.354 76 I HA 0.258 4.426 4.170 -0.003 0.000 0.292 76 I C 0.006 176.324 176.117 0.336 0.000 0.989 76 I CA -0.551 60.980 61.300 0.385 0.000 1.188 76 I CB 1.858 40.192 38.000 0.558 0.000 1.342 76 I HN 0.399 nan 8.210 nan 0.000 0.457 77 Q N 5.490 125.425 119.800 0.224 0.000 2.340 77 Q HA 0.564 4.902 4.340 -0.003 0.000 0.268 77 Q C -1.658 174.437 176.000 0.158 0.000 1.031 77 Q CA -0.662 55.248 55.803 0.178 0.000 0.804 77 Q CB 2.435 31.238 28.738 0.108 0.000 1.286 77 Q HN 0.506 nan 8.270 nan 0.000 0.448 78 V N 5.771 125.788 119.914 0.171 0.000 2.435 78 V HA 0.517 4.635 4.120 -0.003 0.000 0.290 78 V C -2.011 174.129 176.094 0.077 0.000 1.030 78 V CA -1.585 60.787 62.300 0.120 0.000 0.881 78 V CB 1.100 33.010 31.823 0.146 0.000 0.983 78 V HN 0.805 nan 8.190 nan 0.000 0.445 79 P HA 0.152 nan 4.420 nan 0.000 0.274 79 P C -0.422 176.897 177.300 0.031 0.000 1.231 79 P CA -0.554 62.568 63.100 0.036 0.000 0.790 79 P CB 0.574 32.289 31.700 0.026 0.000 0.951 80 N N 2.843 121.557 118.700 0.024 0.000 2.293 80 N HA -0.089 4.650 4.740 -0.003 0.000 0.253 80 N C 0.382 175.902 175.510 0.016 0.000 1.248 80 N CA 0.850 53.911 53.050 0.019 0.000 0.845 80 N CB -0.538 37.957 38.487 0.013 0.000 1.073 80 N HN 0.425 nan 8.380 nan 0.000 0.464 81 N N -0.890 117.819 118.700 0.015 0.000 2.681 81 N HA -0.187 4.552 4.740 -0.003 0.000 0.259 81 N C -0.924 174.593 175.510 0.011 0.000 1.066 81 N CA 1.022 54.079 53.050 0.011 0.000 0.717 81 N CB -1.155 37.337 38.487 0.008 0.000 0.885 81 N HN 0.742 nan 8.380 nan 0.000 0.547 82 A N -1.182 121.646 122.820 0.014 0.000 2.586 82 A HA 0.847 5.166 4.320 -0.003 0.000 0.291 82 A C -0.173 177.417 177.584 0.011 0.000 1.062 82 A CA -0.122 51.922 52.037 0.011 0.000 0.666 82 A CB 1.190 20.198 19.000 0.013 0.000 1.281 82 A HN 0.545 nan 8.150 nan 0.000 0.421 83 G N -0.115 108.684 108.800 -0.002 0.000 2.481 83 G HA2 0.714 4.673 3.960 -0.003 0.000 0.315 83 G HA3 0.714 4.673 3.960 -0.003 0.000 0.315 83 G C -3.240 171.632 174.900 -0.047 0.000 1.231 83 G CA -1.780 43.309 45.100 -0.018 0.000 0.968 83 G HN 0.452 nan 8.290 nan 0.000 0.482 84 P HA 0.444 nan 4.420 nan 0.000 0.269 84 P C -0.275 176.936 177.300 -0.147 0.000 1.209 84 P CA 0.279 63.258 63.100 -0.203 0.000 0.776 84 P CB 1.367 32.742 31.700 -0.542 0.000 0.876 85 A N 1.958 124.713 122.820 -0.109 0.000 2.599 85 A HA 0.239 4.557 4.320 -0.003 0.000 0.306 85 A C -0.208 177.353 177.584 -0.038 0.000 1.014 85 A CA -0.430 51.569 52.037 -0.064 0.000 0.784 85 A CB 0.299 19.273 19.000 -0.043 0.000 1.229 85 A HN 0.440 nan 8.150 nan 0.000 0.398 86 D N 0.243 120.631 120.400 -0.020 0.000 2.422 86 D HA 0.416 5.055 4.640 -0.003 0.000 0.218 86 D C 0.862 177.165 176.300 0.004 0.000 1.047 86 D CA 1.813 55.808 54.000 -0.008 0.000 0.885 86 D CB 1.275 42.084 40.800 0.015 0.000 1.035 86 D HN 1.450 nan 8.370 nan 0.000 0.502 87 G N 0.458 109.260 108.800 0.004 0.000 2.359 87 G HA2 0.262 4.220 3.960 -0.003 0.000 0.293 87 G HA3 0.262 4.220 3.960 -0.003 0.000 0.293 87 G C -2.191 172.709 174.900 0.000 0.000 1.300 87 G CA -0.697 44.421 45.100 0.030 0.000 0.888 87 G HN 0.122 nan 8.290 nan 0.000 0.541 88 L N -0.447 120.781 121.223 0.009 0.000 2.409 88 L HA 0.932 5.270 4.340 -0.003 0.000 0.262 88 L C -0.438 176.511 176.870 0.131 0.000 0.992 88 L CA -0.560 54.256 54.840 -0.039 0.000 0.817 88 L CB 1.982 43.877 42.059 -0.274 0.000 1.350 88 L HN 1.938 nan 8.230 nan 0.000 0.411 89 A N 2.754 125.651 122.820 0.130 0.000 2.547 89 A HA 0.590 4.909 4.320 -0.003 0.000 0.297 89 A C -1.843 175.861 177.584 0.199 0.000 1.056 89 A CA -0.425 51.749 52.037 0.229 0.000 0.688 89 A CB 1.319 20.381 19.000 0.102 0.000 1.282 89 A HN 0.625 nan 8.150 nan 0.000 0.400 90 F N 2.154 122.196 119.950 0.153 0.000 2.394 90 F HA 0.732 5.258 4.527 -0.002 0.000 0.340 90 F C 0.190 175.962 175.800 -0.047 0.000 1.105 90 F CA 0.214 58.149 58.000 -0.108 0.000 1.124 90 F CB 1.189 40.239 39.000 0.084 0.000 1.145 90 F HN 0.977 nan 8.300 nan 0.000 0.505 91 A N 5.757 127.999 122.820 -0.963 0.000 2.549 91 A HA 0.730 5.049 4.320 -0.003 0.000 0.297 91 A C -2.161 175.071 177.584 -0.586 0.000 1.061 91 A CA -0.728 50.977 52.037 -0.555 0.000 0.690 91 A CB 1.293 20.147 19.000 -0.244 0.000 1.287 91 A HN 0.687 nan 8.150 nan 0.000 0.402 92 L N 1.665 122.705 121.223 -0.305 0.000 2.276 92 L HA 0.663 5.001 4.340 -0.003 0.000 0.286 92 L C -0.045 176.758 176.870 -0.113 0.000 1.024 92 L CA -0.268 54.447 54.840 -0.207 0.000 0.826 92 L CB 1.279 43.269 42.059 -0.115 0.000 1.211 92 L HN 0.549 nan 8.230 nan 0.000 0.422 93 V N 5.252 125.075 119.914 -0.152 0.000 3.046 93 V HA 0.686 4.805 4.120 -0.003 0.000 0.316 93 V C -2.298 173.709 176.094 -0.145 0.000 1.104 93 V CA -2.479 59.732 62.300 -0.148 0.000 1.006 93 V CB 3.190 34.864 31.823 -0.248 0.000 1.058 93 V HN 0.472 nan 8.190 nan 0.000 0.440 94 P HA 0.133 nan 4.420 nan 0.000 0.268 94 P C 0.833 178.044 177.300 -0.148 0.000 1.205 94 P CA 0.161 63.220 63.100 -0.069 0.000 0.771 94 P CB 0.790 32.472 31.700 -0.029 0.000 0.858 95 V N 3.515 123.366 119.914 -0.105 0.000 2.233 95 V HA -0.277 3.841 4.120 -0.003 0.000 0.252 95 V C 2.291 178.283 176.094 -0.170 0.000 1.063 95 V CA 2.837 65.057 62.300 -0.133 0.000 1.032 95 V CB -1.650 30.130 31.823 -0.072 0.000 0.645 95 V HN 0.872 nan 8.190 nan 0.000 0.446 96 G N -1.295 107.429 108.800 -0.127 0.000 2.813 96 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.209 96 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.209 96 G C 0.781 175.609 174.900 -0.120 0.000 1.150 96 G CA 0.658 45.689 45.100 -0.114 0.000 0.785 96 G HN 0.479 nan 8.290 nan 0.000 0.535 97 S N 0.477 116.087 115.700 -0.149 0.000 2.817 97 S HA -0.020 4.448 4.470 -0.003 0.000 0.333 97 S C 0.279 174.816 174.600 -0.106 0.000 1.227 97 S CA 0.346 58.467 58.200 -0.132 0.000 1.027 97 S CB 0.242 63.326 63.200 -0.193 0.000 0.732 97 S HN 0.355 nan 8.310 nan 0.000 0.499 98 Q N 3.956 123.726 119.800 -0.049 0.000 2.297 98 Q HA 0.498 4.837 4.340 -0.003 0.000 0.268 98 Q C -2.335 173.655 176.000 -0.016 0.000 1.045 98 Q CA -2.257 53.534 55.803 -0.020 0.000 0.861 98 Q CB 0.897 29.626 28.738 -0.015 0.000 1.344 98 Q HN 0.474 nan 8.270 nan 0.000 0.452 99 P HA -0.011 nan 4.420 nan 0.000 0.267 99 P C -0.114 177.154 177.300 -0.052 0.000 1.201 99 P CA 0.257 63.342 63.100 -0.025 0.000 0.775 99 P CB 0.743 32.436 31.700 -0.012 0.000 0.854 100 K N 1.024 121.367 120.400 -0.095 0.000 1.950 100 K HA 0.367 4.685 4.320 -0.003 0.000 0.259 100 K C -0.236 176.309 176.600 -0.092 0.000 1.013 100 K CA -0.628 55.586 56.287 -0.122 0.000 1.147 100 K CB -0.493 31.860 32.500 -0.246 0.000 2.115 100 K HN 0.279 nan 8.250 nan 0.000 0.877 101 D N 1.468 121.791 120.400 -0.128 0.000 2.378 101 D HA 0.082 4.721 4.640 -0.003 0.000 0.238 101 D C 0.219 176.575 176.300 0.094 0.000 1.180 101 D CA 0.441 54.425 54.000 -0.026 0.000 0.895 101 D CB 0.589 41.317 40.800 -0.120 0.000 1.192 101 D HN 0.130 nan 8.370 nan 0.000 0.438 102 K N 0.320 120.797 120.400 0.129 0.000 2.627 102 K HA 0.559 4.877 4.320 -0.003 0.000 0.269 102 K C 1.176 177.877 176.600 0.167 0.000 1.029 102 K CA -0.684 55.671 56.287 0.113 0.000 1.026 102 K CB -0.018 32.526 32.500 0.074 0.000 1.350 102 K HN 0.490 nan 8.250 nan 0.000 0.506 103 G N 0.222 109.082 108.800 0.100 0.000 2.652 103 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.318 103 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.318 103 G C 1.053 176.003 174.900 0.083 0.000 1.295 103 G CA 0.455 45.604 45.100 0.080 0.000 0.999 103 G HN 0.757 nan 8.290 nan 0.000 0.548 104 G N -1.043 107.787 108.800 0.050 0.000 2.516 104 G HA2 0.008 3.966 3.960 -0.003 0.000 0.221 104 G HA3 0.008 3.966 3.960 -0.003 0.000 0.221 104 G C 1.434 176.335 174.900 0.001 0.000 1.107 104 G CA 1.595 46.730 45.100 0.058 0.000 0.747 104 G HN 0.467 nan 8.290 nan 0.000 0.567 105 F N -0.134 119.905 119.950 0.148 0.000 2.811 105 F HA 0.332 4.858 4.527 -0.003 0.000 0.301 105 F C 1.585 177.390 175.800 0.007 0.000 1.151 105 F CA -0.343 57.685 58.000 0.047 0.000 1.412 105 F CB -0.000 39.001 39.000 0.002 0.000 1.113 105 F HN -0.056 nan 8.300 nan 0.000 0.579 106 L N -0.104 121.203 121.223 0.141 0.000 4.312 106 L HA -0.358 3.980 4.340 -0.003 0.000 0.427 106 L C 1.536 178.394 176.870 -0.020 0.000 1.149 106 L CA 0.554 55.425 54.840 0.051 0.000 0.978 106 L CB -2.280 39.808 42.059 0.049 0.000 1.963 106 L HN 0.455 nan 8.230 nan 0.000 0.970 107 G N -0.997 107.799 108.800 -0.006 0.000 2.189 107 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.267 107 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.267 107 G C 0.624 175.401 174.900 -0.205 0.000 0.975 107 G CA 0.597 45.652 45.100 -0.076 0.000 0.644 107 G HN 0.419 nan 8.290 nan 0.000 0.537 108 L N -1.912 119.096 121.223 -0.358 0.000 2.575 108 L HA 0.499 4.838 4.340 -0.003 0.000 0.228 108 L C 0.699 176.769 176.870 -1.333 0.000 1.075 108 L CA 0.145 54.499 54.840 -0.809 0.000 0.867 108 L CB 0.157 41.599 42.059 -1.029 0.000 1.097 108 L HN 0.147 nan 8.230 nan 0.000 0.485 109 F N -1.598 118.093 119.950 -0.432 0.000 2.640 109 F HA 0.335 4.860 4.527 -0.003 0.000 0.324 109 F C 0.830 176.120 175.800 -0.850 0.000 1.077 109 F CA -0.905 56.574 58.000 -0.869 0.000 0.965 109 F CB 0.841 39.497 39.000 -0.574 0.000 1.351 109 F HN -0.333 nan 8.300 nan 0.000 0.487 110 D N -0.420 119.603 120.400 -0.629 0.000 2.490 110 D HA 0.196 4.835 4.640 -0.003 0.000 0.244 110 D C 1.720 177.520 176.300 -0.834 0.000 0.979 110 D CA 1.608 55.287 54.000 -0.535 0.000 0.924 110 D CB 0.707 41.569 40.800 0.105 0.000 1.075 110 D HN 0.804 nan 8.370 nan 0.000 0.488 111 G N 0.628 109.246 108.800 -0.303 0.000 2.176 111 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.232 111 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.232 111 G C 0.868 175.807 174.900 0.065 0.000 0.986 111 G CA 1.076 46.180 45.100 0.007 0.000 0.643 111 G HN 0.521 nan 8.290 nan 0.000 0.522 112 S N -0.198 115.537 115.700 0.059 0.000 2.354 112 S HA 0.530 4.998 4.470 -0.003 0.000 0.209 112 S C 1.024 175.649 174.600 0.042 0.000 1.248 112 S CA 0.781 59.010 58.200 0.049 0.000 1.211 112 S CB 0.372 63.591 63.200 0.032 0.000 0.896 112 S HN 0.205 nan 8.310 nan 0.000 0.447 113 N N -0.196 118.480 118.700 -0.040 0.000 2.039 113 N HA 0.245 4.983 4.740 -0.003 0.000 0.228 113 N C -1.033 174.304 175.510 -0.288 0.000 1.369 113 N CA -0.052 52.930 53.050 -0.114 0.000 0.806 113 N CB 0.769 39.213 38.487 -0.073 0.000 1.190 113 N HN 0.380 nan 8.380 nan 0.000 0.506 114 S N 1.244 116.691 115.700 -0.421 0.000 2.549 114 S HA 0.012 4.480 4.470 -0.003 0.000 0.286 114 S C 0.476 174.469 174.600 -1.012 0.000 1.314 114 S CA -0.209 57.648 58.200 -0.573 0.000 1.062 114 S CB 0.799 63.723 63.200 -0.461 0.000 0.865 114 S HN 0.262 nan 8.310 nan 0.000 0.498 115 N N 1.210 119.534 118.700 -0.627 0.000 2.431 115 N HA 0.088 4.827 4.740 -0.003 0.000 0.265 115 N C -0.315 174.824 175.510 -0.619 0.000 1.184 115 N CA -0.294 52.377 53.050 -0.631 0.000 0.943 115 N CB 0.171 38.326 38.487 -0.552 0.000 1.080 115 N HN 0.499 nan 8.380 nan 0.000 0.477 116 F N 1.744 121.635 119.950 -0.099 0.000 2.765 116 F HA 0.173 4.699 4.527 -0.003 0.000 0.302 116 F C 0.605 176.455 175.800 0.082 0.000 1.111 116 F CA -0.304 57.713 58.000 0.028 0.000 1.359 116 F CB -0.539 38.532 39.000 0.119 0.000 1.097 116 F HN 0.612 nan 8.300 nan 0.000 0.577 117 H N -0.207 118.969 119.070 0.177 0.000 2.594 117 H HA -0.176 4.378 4.556 -0.003 0.000 0.316 117 H C -0.335 175.075 175.328 0.136 0.000 1.107 117 H CA 0.739 56.862 56.048 0.126 0.000 1.133 117 H CB -2.090 27.725 29.762 0.088 0.000 1.459 117 H HN 0.096 nan 8.280 nan 0.000 0.411 118 T N 0.107 114.820 114.554 0.264 0.000 2.863 118 T HA 0.646 4.995 4.350 -0.003 0.000 0.285 118 T C -0.046 174.785 174.700 0.219 0.000 1.009 118 T CA -0.735 61.481 62.100 0.194 0.000 0.989 118 T CB 2.500 71.434 68.868 0.109 0.000 1.004 118 T HN 0.053 nan 8.240 nan 0.000 0.455 119 V N 1.800 121.798 119.914 0.140 0.000 2.638 119 V HA 0.914 5.032 4.120 -0.003 0.000 0.306 119 V C -0.445 175.727 176.094 0.129 0.000 1.052 119 V CA -0.671 61.719 62.300 0.150 0.000 0.885 119 V CB 1.599 33.489 31.823 0.113 0.000 0.999 119 V HN 1.158 nan 8.190 nan 0.000 0.424 120 A N 3.728 126.655 122.820 0.177 0.000 2.587 120 A HA 0.902 5.220 4.320 -0.003 0.000 0.293 120 A C -1.577 176.117 177.584 0.182 0.000 1.087 120 A CA -0.575 51.556 52.037 0.157 0.000 0.692 120 A CB 2.207 21.272 19.000 0.109 0.000 1.291 120 A HN 0.665 nan 8.150 nan 0.000 0.407 121 V N 2.394 122.441 119.914 0.221 0.000 2.350 121 V HA 0.407 4.526 4.120 -0.003 0.000 0.285 121 V C -0.031 176.037 176.094 -0.042 0.000 1.014 121 V CA -0.320 62.043 62.300 0.106 0.000 0.831 121 V CB 1.047 33.003 31.823 0.221 0.000 1.000 121 V HN 1.002 nan 8.190 nan 0.000 0.433 122 E N 4.135 124.215 120.200 -0.199 0.000 2.222 122 E HA 0.639 4.988 4.350 -0.003 0.000 0.272 122 E C -1.491 174.710 176.600 -0.666 0.000 0.982 122 E CA -0.726 55.539 56.400 -0.226 0.000 0.842 122 E CB 1.657 31.336 29.700 -0.034 0.000 1.144 122 E HN 0.417 nan 8.360 nan 0.000 0.397 123 F N 1.186 121.073 119.950 -0.104 0.000 2.564 123 F HA 0.203 4.729 4.527 -0.003 0.000 0.361 123 F C -0.222 175.569 175.800 -0.015 0.000 1.161 123 F CA -0.955 56.892 58.000 -0.256 0.000 1.198 123 F CB 0.982 39.681 39.000 -0.502 0.000 1.424 123 F HN 0.418 nan 8.300 nan 0.000 0.517 124 D N 1.546 121.947 120.400 0.001 0.000 2.358 124 D HA 0.060 4.699 4.640 -0.003 0.000 0.258 124 D C 1.171 177.501 176.300 0.051 0.000 1.223 124 D CA 0.429 54.390 54.000 -0.066 0.000 0.886 124 D CB 1.319 41.837 40.800 -0.471 0.000 1.120 124 D HN 0.561 nan 8.370 nan 0.000 0.482 125 T N 0.985 115.556 114.554 0.027 0.000 3.023 125 T HA 0.180 4.529 4.350 -0.003 0.000 0.253 125 T C 0.530 175.157 174.700 -0.122 0.000 1.038 125 T CA -0.395 61.623 62.100 -0.135 0.000 0.962 125 T CB 0.397 69.080 68.868 -0.308 0.000 1.018 125 T HN 0.166 nan 8.240 nan 0.000 0.521 126 L N 1.502 122.709 121.223 -0.026 0.000 2.386 126 L HA 0.593 4.931 4.340 -0.003 0.000 0.271 126 L C -1.234 175.686 176.870 0.083 0.000 0.993 126 L CA -1.731 53.114 54.840 0.008 0.000 0.819 126 L CB 1.758 43.803 42.059 -0.024 0.000 1.294 126 L HN 0.269 nan 8.230 nan 0.000 0.414 127 Y N 4.101 124.385 120.300 -0.026 0.000 2.436 127 Y HA 0.364 4.912 4.550 -0.003 0.000 0.336 127 Y C -0.577 175.237 175.900 -0.142 0.000 1.049 127 Y CA -0.236 57.842 58.100 -0.036 0.000 1.294 127 Y CB 0.338 38.774 38.460 -0.041 0.000 1.179 127 Y HN 0.709 nan 8.280 nan 0.000 0.520 128 N N 6.143 124.322 118.700 -0.868 0.000 2.558 128 N HA 0.190 4.928 4.740 -0.003 0.000 0.242 128 N C 0.526 175.194 175.510 -1.402 0.000 0.979 128 N CA -0.661 51.729 53.050 -1.100 0.000 0.931 128 N CB 1.515 39.251 38.487 -1.251 0.000 1.122 128 N HN 0.522 nan 8.380 nan 0.000 0.508 129 K N 1.385 121.025 120.400 -1.267 0.000 2.066 129 K HA -0.278 4.041 4.320 -0.003 0.000 0.221 129 K C 0.444 176.718 176.600 -0.542 0.000 1.056 129 K CA 2.051 57.868 56.287 -0.783 0.000 0.950 129 K CB -0.178 32.089 32.500 -0.388 0.000 0.726 129 K HN 0.570 nan 8.250 nan 0.000 0.456 130 D N -2.187 117.847 120.400 -0.611 0.000 2.228 130 D HA -0.166 4.472 4.640 -0.003 0.000 0.203 130 D C 1.332 177.545 176.300 -0.146 0.000 0.988 130 D CA 1.664 55.444 54.000 -0.367 0.000 0.864 130 D CB -0.056 40.547 40.800 -0.328 0.000 0.928 130 D HN 0.682 nan 8.370 nan 0.000 0.469 131 W N -1.703 119.520 121.300 -0.128 0.000 1.868 131 W HA 0.376 5.034 4.660 -0.003 0.000 0.203 131 W C -0.768 175.706 176.519 -0.074 0.000 0.857 131 W CA -0.482 56.812 57.345 -0.085 0.000 0.992 131 W CB 0.031 29.439 29.460 -0.087 0.000 0.847 131 W HN -0.391 nan 8.180 nan 0.000 0.579 132 D N 4.061 124.385 120.400 -0.125 0.000 2.283 132 D HA 0.280 4.918 4.640 -0.003 0.000 0.248 132 D C -1.874 174.485 176.300 0.099 0.000 1.072 132 D CA -1.385 52.650 54.000 0.058 0.000 0.929 132 D CB 1.368 42.205 40.800 0.061 0.000 1.182 132 D HN -0.173 nan 8.370 nan 0.000 0.433 133 P HA 0.080 nan 4.420 nan 0.000 0.274 133 P C 0.563 177.922 177.300 0.097 0.000 1.256 133 P CA -0.292 62.792 63.100 -0.028 0.000 0.795 133 P CB 0.716 32.295 31.700 -0.201 0.000 1.038 134 T N -0.806 113.718 114.554 -0.051 0.000 2.788 134 T HA -0.081 4.268 4.350 -0.003 0.000 0.268 134 T C 0.699 175.292 174.700 -0.177 0.000 1.044 134 T CA 1.412 63.313 62.100 -0.330 0.000 1.139 134 T CB -0.158 68.523 68.868 -0.312 0.000 0.867 134 T HN 0.493 nan 8.240 nan 0.000 0.454 135 E N 0.665 120.868 120.200 0.005 0.000 2.232 135 E HA 0.391 4.739 4.350 -0.003 0.000 0.265 135 E C -0.252 176.521 176.600 0.289 0.000 1.001 135 E CA -0.805 55.648 56.400 0.088 0.000 0.870 135 E CB 1.183 30.930 29.700 0.078 0.000 1.175 135 E HN 0.180 nan 8.360 nan 0.000 0.407 136 R N 1.822 122.443 120.500 0.201 0.000 2.640 136 R HA 0.060 4.398 4.340 -0.003 0.000 0.270 136 R C 0.200 176.732 176.300 0.386 0.000 1.024 136 R CA 0.534 56.759 56.100 0.207 0.000 1.085 136 R CB 0.116 30.373 30.300 -0.072 0.000 0.963 136 R HN 0.609 nan 8.270 nan 0.000 0.426 137 H N 0.164 119.464 119.070 0.382 0.000 2.933 137 H HA 0.434 4.988 4.556 -0.003 0.000 0.310 137 H C -0.830 174.663 175.328 0.274 0.000 1.351 137 H CA -1.015 55.245 56.048 0.353 0.000 1.137 137 H CB 1.071 30.956 29.762 0.204 0.000 1.853 137 H HN 0.343 nan 8.280 nan 0.000 0.539 138 I N 0.643 121.306 120.570 0.156 0.000 2.404 138 I HA 0.567 4.736 4.170 -0.003 0.000 0.293 138 I C 0.208 176.319 176.117 -0.010 0.000 0.992 138 I CA -0.519 60.671 61.300 -0.182 0.000 1.149 138 I CB 1.986 39.855 38.000 -0.217 0.000 1.315 138 I HN 0.780 nan 8.210 nan 0.000 0.446 139 G N 6.257 115.007 108.800 -0.083 0.000 2.667 139 G HA2 0.695 4.653 3.960 -0.003 0.000 0.298 139 G HA3 0.695 4.653 3.960 -0.003 0.000 0.298 139 G C -1.081 173.814 174.900 -0.008 0.000 1.377 139 G CA -0.539 44.585 45.100 0.040 0.000 0.964 139 G HN 0.458 nan 8.290 nan 0.000 0.493 140 I N 1.948 122.536 120.570 0.031 0.000 2.297 140 I HA 0.212 4.381 4.170 -0.003 0.000 0.291 140 I C -0.874 175.271 176.117 0.047 0.000 1.033 140 I CA -0.660 60.670 61.300 0.050 0.000 1.253 140 I CB 1.375 39.413 38.000 0.062 0.000 1.396 140 I HN 0.208 nan 8.210 nan 0.000 0.476 141 D N 6.742 127.182 120.400 0.066 0.000 2.280 141 D HA 0.312 4.950 4.640 -0.003 0.000 0.236 141 D C -0.366 175.974 176.300 0.068 0.000 1.082 141 D CA -0.163 53.857 54.000 0.034 0.000 0.834 141 D CB 2.395 43.248 40.800 0.088 0.000 1.100 141 D HN 0.070 nan 8.370 nan 0.000 0.486 142 V N 4.047 123.959 119.914 -0.003 0.000 2.276 142 V HA 0.228 4.346 4.120 -0.003 0.000 0.268 142 V C 0.540 176.631 176.094 -0.004 0.000 1.032 142 V CA -0.683 61.637 62.300 0.033 0.000 0.810 142 V CB 0.144 31.980 31.823 0.022 0.000 1.060 142 V HN 0.575 nan 8.190 nan 0.000 0.446 143 N N 1.269 120.016 118.700 0.079 0.000 2.948 143 N HA -0.167 4.571 4.740 -0.003 0.000 0.239 143 N C 0.089 175.505 175.510 -0.156 0.000 0.954 143 N CA 1.588 54.721 53.050 0.138 0.000 0.941 143 N CB -0.569 37.960 38.487 0.071 0.000 1.101 143 N HN 0.780 nan 8.380 nan 0.000 0.579 144 S N -0.688 114.595 115.700 -0.694 0.000 2.537 144 S HA 0.532 5.000 4.470 -0.003 0.000 0.270 144 S C 0.508 174.357 174.600 -1.252 0.000 1.142 144 S CA -0.618 57.066 58.200 -0.860 0.000 0.870 144 S CB 1.300 64.278 63.200 -0.371 0.000 1.112 144 S HN 0.055 nan 8.310 nan 0.000 0.466 145 I N 2.868 122.762 120.570 -1.126 0.000 3.001 145 I HA 0.204 4.372 4.170 -0.003 0.000 0.268 145 I C 1.221 176.924 176.117 -0.689 0.000 1.267 145 I CA 0.753 61.552 61.300 -0.834 0.000 1.472 145 I CB -0.283 37.194 38.000 -0.871 0.000 1.089 145 I HN 0.621 nan 8.210 nan 0.000 0.468 146 R N 1.074 121.245 120.500 -0.548 0.000 2.308 146 R HA 0.220 4.558 4.340 -0.003 0.000 0.325 146 R C -0.177 176.043 176.300 -0.134 0.000 1.161 146 R CA -0.130 55.835 56.100 -0.225 0.000 1.022 146 R CB 0.167 30.408 30.300 -0.098 0.000 1.091 146 R HN 0.197 nan 8.270 nan 0.000 0.497 147 S N 4.941 120.612 115.700 -0.049 0.000 2.558 147 S HA -0.055 4.413 4.470 -0.003 0.000 0.293 147 S C 1.345 175.940 174.600 -0.008 0.000 1.292 147 S CA -0.384 57.808 58.200 -0.013 0.000 1.063 147 S CB 0.670 63.903 63.200 0.056 0.000 0.831 147 S HN 0.595 nan 8.310 nan 0.000 0.499 148 I N 1.815 122.380 120.570 -0.008 0.000 3.176 148 I HA 0.150 4.318 4.170 -0.003 0.000 0.275 148 I C 0.815 176.942 176.117 0.017 0.000 1.298 148 I CA 1.244 62.544 61.300 0.001 0.000 1.445 148 I CB -0.965 37.037 38.000 0.004 0.000 1.075 148 I HN 0.675 nan 8.210 nan 0.000 0.482 149 K N -0.348 120.068 120.400 0.027 0.000 2.740 149 K HA 0.187 4.505 4.320 -0.003 0.000 0.279 149 K C -0.836 175.795 176.600 0.051 0.000 1.038 149 K CA -0.235 56.073 56.287 0.036 0.000 0.887 149 K CB 0.848 33.371 32.500 0.038 0.000 1.411 149 K HN 0.030 nan 8.250 nan 0.000 0.381 150 T N -1.476 113.113 114.554 0.058 0.000 2.696 150 T HA 0.696 5.045 4.350 -0.003 0.000 0.291 150 T C -1.026 173.742 174.700 0.113 0.000 1.095 150 T CA -0.627 61.530 62.100 0.094 0.000 1.026 150 T CB 1.978 70.894 68.868 0.080 0.000 1.390 150 T HN 0.482 nan 8.240 nan 0.000 0.513 151 T N -0.076 114.581 114.554 0.172 0.000 2.932 151 T HA 0.476 4.824 4.350 -0.003 0.000 0.318 151 T C -1.208 173.664 174.700 0.285 0.000 1.265 151 T CA -0.743 61.478 62.100 0.202 0.000 1.036 151 T CB 1.547 70.538 68.868 0.205 0.000 1.209 151 T HN 0.720 nan 8.240 nan 0.000 0.484 152 R N 2.121 122.795 120.500 0.289 0.000 2.522 152 R HA 0.149 4.488 4.340 -0.003 0.000 0.284 152 R C -1.073 175.478 176.300 0.418 0.000 1.032 152 R CA -0.021 56.275 56.100 0.326 0.000 1.049 152 R CB 0.315 30.780 30.300 0.274 0.000 0.956 152 R HN 0.638 nan 8.270 nan 0.000 0.422 153 W N 5.440 126.772 121.300 0.054 0.000 2.554 153 W HA 0.253 4.912 4.660 -0.003 0.000 0.324 153 W C -1.236 175.191 176.519 -0.154 0.000 1.018 153 W CA -1.292 55.847 57.345 -0.343 0.000 1.243 153 W CB 1.060 30.394 29.460 -0.210 0.000 1.345 153 W HN 0.445 nan 8.180 nan 0.000 0.441 154 D N 6.912 127.165 120.400 -0.246 0.000 2.483 154 D HA 0.029 4.668 4.640 -0.003 0.000 0.220 154 D C -0.145 175.943 176.300 -0.354 0.000 1.173 154 D CA -0.119 53.824 54.000 -0.095 0.000 0.964 154 D CB -0.118 40.842 40.800 0.267 0.000 1.046 154 D HN 0.289 nan 8.370 nan 0.000 0.517 155 F N 2.399 121.812 119.950 -0.895 0.000 2.623 155 F HA 0.007 4.532 4.527 -0.002 0.000 0.383 155 F C -0.399 175.165 175.800 -0.393 0.000 1.077 155 F CA 0.049 57.526 58.000 -0.872 0.000 1.268 155 F CB 0.532 38.978 39.000 -0.924 0.000 1.053 155 F HN -0.020 nan 8.300 nan 0.000 0.571 156 V N 7.402 126.629 119.914 -1.144 0.000 2.443 156 V HA 0.157 4.275 4.120 -0.003 0.000 0.293 156 V C -0.074 175.315 176.094 -1.174 0.000 1.021 156 V CA -1.213 60.460 62.300 -1.045 0.000 0.848 156 V CB 1.320 32.498 31.823 -1.077 0.000 0.998 156 V HN 0.827 nan 8.190 nan 0.000 0.424 157 N N 3.418 121.537 118.700 -0.968 0.000 2.468 157 N HA 0.255 4.994 4.740 -0.003 0.000 0.265 157 N C 1.263 176.645 175.510 -0.213 0.000 1.199 157 N CA 1.069 53.814 53.050 -0.508 0.000 0.928 157 N CB 0.647 39.064 38.487 -0.116 0.000 1.059 157 N HN 1.085 nan 8.380 nan 0.000 0.467 158 G N 1.839 110.604 108.800 -0.057 0.000 2.184 158 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.264 158 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.264 158 G C -0.254 174.652 174.900 0.010 0.000 0.975 158 G CA 0.078 45.183 45.100 0.007 0.000 0.642 158 G HN 0.605 nan 8.290 nan 0.000 0.536 159 E N 0.850 121.044 120.200 -0.010 0.000 2.231 159 E HA 0.359 4.708 4.350 -0.003 0.000 0.277 159 E C 0.146 176.845 176.600 0.165 0.000 0.999 159 E CA -0.916 55.515 56.400 0.052 0.000 0.827 159 E CB 0.570 30.250 29.700 -0.032 0.000 1.101 159 E HN 0.229 nan 8.360 nan 0.000 0.393 160 N N 0.881 119.640 118.700 0.098 0.000 2.468 160 N HA 0.176 4.915 4.740 -0.003 0.000 0.265 160 N C -0.718 174.728 175.510 -0.107 0.000 1.199 160 N CA 0.099 53.148 53.050 -0.001 0.000 0.928 160 N CB 0.734 39.215 38.487 -0.011 0.000 1.059 160 N HN 0.410 nan 8.380 nan 0.000 0.467 161 A N 2.450 124.986 122.820 -0.473 0.000 2.304 161 A HA 0.395 4.713 4.320 -0.003 0.000 0.323 161 A C -0.122 176.994 177.584 -0.780 0.000 1.195 161 A CA -0.673 50.836 52.037 -0.880 0.000 0.826 161 A CB 0.652 18.756 19.000 -1.494 0.000 1.184 161 A HN 0.627 nan 8.150 nan 0.000 0.496 162 E N 1.535 121.416 120.200 -0.532 0.000 2.113 162 E HA 0.471 4.820 4.350 -0.003 0.000 0.273 162 E C -1.015 175.334 176.600 -0.419 0.000 0.924 162 E CA -0.430 55.738 56.400 -0.387 0.000 0.764 162 E CB 1.847 31.422 29.700 -0.208 0.000 1.104 162 E HN 0.430 nan 8.360 nan 0.000 0.406 163 V N 3.899 123.484 119.914 -0.548 0.000 2.630 163 V HA 0.440 4.558 4.120 -0.003 0.000 0.305 163 V C -0.683 175.163 176.094 -0.413 0.000 1.046 163 V CA -0.879 61.085 62.300 -0.561 0.000 0.934 163 V CB 1.700 32.908 31.823 -1.025 0.000 1.003 163 V HN 0.456 nan 8.190 nan 0.000 0.451 164 L N 5.715 126.812 121.223 -0.209 0.000 2.482 164 L HA 0.658 4.997 4.340 -0.003 0.000 0.269 164 L C -1.043 175.813 176.870 -0.024 0.000 0.967 164 L CA 0.172 54.952 54.840 -0.101 0.000 0.851 164 L CB 1.342 43.363 42.059 -0.064 0.000 1.242 164 L HN 0.556 nan 8.230 nan 0.000 0.404 165 I N 4.098 124.677 120.570 0.016 0.000 2.433 165 I HA 0.633 4.801 4.170 -0.003 0.000 0.292 165 I C -0.293 175.851 176.117 0.044 0.000 1.001 165 I CA -0.455 60.889 61.300 0.074 0.000 1.119 165 I CB 2.234 40.325 38.000 0.152 0.000 1.289 165 I HN 0.706 nan 8.210 nan 0.000 0.438 166 T N 2.116 116.659 114.554 -0.017 0.000 2.893 166 T HA 0.535 4.884 4.350 -0.003 0.000 0.293 166 T C -1.282 173.292 174.700 -0.210 0.000 1.027 166 T CA -0.769 61.254 62.100 -0.129 0.000 0.988 166 T CB 1.893 70.699 68.868 -0.104 0.000 1.043 166 T HN 0.408 nan 8.240 nan 0.000 0.461 167 Y N 1.834 121.750 120.300 -0.641 0.000 2.391 167 Y HA 0.573 5.121 4.550 -0.002 0.000 0.341 167 Y C -1.196 174.476 175.900 -0.379 0.000 0.965 167 Y CA -1.162 56.569 58.100 -0.615 0.000 1.067 167 Y CB 1.875 39.652 38.460 -1.139 0.000 1.199 167 Y HN 0.835 nan 8.280 nan 0.000 0.450 168 D N 3.251 123.142 120.400 -0.848 0.000 2.381 168 D HA 0.225 4.864 4.640 -0.003 0.000 0.235 168 D C 0.250 176.091 176.300 -0.766 0.000 1.068 168 D CA 0.021 53.662 54.000 -0.599 0.000 0.832 168 D CB 2.072 42.652 40.800 -0.366 0.000 1.101 168 D HN 0.721 nan 8.370 nan 0.000 0.515 169 S N 1.805 117.240 115.700 -0.442 0.000 2.370 169 S HA -0.196 4.273 4.470 -0.003 0.000 0.226 169 S C 2.009 176.503 174.600 -0.176 0.000 1.033 169 S CA 1.743 59.804 58.200 -0.231 0.000 1.011 169 S CB -0.048 63.132 63.200 -0.034 0.000 0.852 169 S HN 0.719 nan 8.310 nan 0.000 0.457 170 S N 1.695 117.300 115.700 -0.159 0.000 2.355 170 S HA -0.131 4.338 4.470 -0.003 0.000 0.222 170 S C 2.003 176.532 174.600 -0.118 0.000 1.031 170 S CA 1.635 59.771 58.200 -0.108 0.000 0.993 170 S CB -1.174 61.972 63.200 -0.089 0.000 0.859 170 S HN 0.685 nan 8.310 nan 0.000 0.453 171 T N -1.292 113.163 114.554 -0.165 0.000 3.081 171 T HA 0.228 4.577 4.350 -0.003 0.000 0.250 171 T C 0.580 175.186 174.700 -0.157 0.000 1.100 171 T CA 0.199 62.216 62.100 -0.138 0.000 1.038 171 T CB -0.670 68.121 68.868 -0.129 0.000 0.962 171 T HN 0.421 nan 8.240 nan 0.000 0.516 172 N N 0.983 119.525 118.700 -0.263 0.000 2.693 172 N HA -0.127 4.611 4.740 -0.003 0.000 0.249 172 N C -0.530 174.905 175.510 -0.124 0.000 1.119 172 N CA 0.340 53.264 53.050 -0.209 0.000 0.717 172 N CB -1.426 37.066 38.487 0.008 0.000 1.071 172 N HN 0.537 nan 8.380 nan 0.000 0.555 173 L N 1.392 122.462 121.223 -0.255 0.000 2.265 173 L HA 0.318 4.657 4.340 -0.003 0.000 0.288 173 L C -0.148 176.694 176.870 -0.048 0.000 1.058 173 L CA -0.533 54.244 54.840 -0.105 0.000 0.809 173 L CB 0.852 42.845 42.059 -0.111 0.000 1.179 173 L HN 0.005 nan 8.230 nan 0.000 0.429 174 L N 6.505 127.795 121.223 0.112 0.000 2.282 174 L HA 0.502 4.841 4.340 -0.003 0.000 0.288 174 L C -0.786 176.127 176.870 0.072 0.000 1.033 174 L CA -0.173 54.763 54.840 0.160 0.000 0.807 174 L CB 1.657 43.847 42.059 0.219 0.000 1.209 174 L HN 0.256 nan 8.230 nan 0.000 0.423 175 V N 5.003 124.942 119.914 0.041 0.000 2.483 175 V HA 0.838 4.957 4.120 -0.003 0.000 0.297 175 V C -0.103 176.020 176.094 0.048 0.000 1.027 175 V CA -0.508 61.811 62.300 0.032 0.000 0.855 175 V CB 1.285 33.108 31.823 0.000 0.000 0.995 175 V HN 0.962 nan 8.190 nan 0.000 0.424 176 A N 3.849 126.707 122.820 0.063 0.000 2.331 176 A HA 0.952 5.271 4.320 -0.003 0.000 0.320 176 A C -0.051 177.578 177.584 0.075 0.000 1.138 176 A CA -0.360 51.725 52.037 0.079 0.000 0.790 176 A CB 1.567 20.618 19.000 0.085 0.000 1.206 176 A HN 1.130 nan 8.150 nan 0.000 0.470 177 S N 1.871 117.612 115.700 0.069 0.000 2.569 177 S HA 0.818 5.286 4.470 -0.003 0.000 0.280 177 S C -0.973 173.660 174.600 0.054 0.000 1.111 177 S CA -0.652 57.592 58.200 0.074 0.000 0.887 177 S CB 1.423 64.647 63.200 0.040 0.000 1.095 177 S HN 1.344 nan 8.310 nan 0.000 0.476 178 L N 2.434 123.717 121.223 0.100 0.000 2.422 178 L HA 0.912 5.250 4.340 -0.003 0.000 0.264 178 L C -1.460 175.459 176.870 0.081 0.000 0.984 178 L CA -0.875 53.965 54.840 0.001 0.000 0.819 178 L CB 1.958 43.984 42.059 -0.055 0.000 1.330 178 L HN 0.960 nan 8.230 nan 0.000 0.410 179 V N 0.644 120.507 119.914 -0.084 0.000 2.971 179 V HA 0.538 4.657 4.120 -0.003 0.000 0.309 179 V C -1.839 174.186 176.094 -0.115 0.000 1.130 179 V CA -0.580 61.717 62.300 -0.005 0.000 0.964 179 V CB 1.884 33.702 31.823 -0.008 0.000 1.029 179 V HN 0.674 nan 8.190 nan 0.000 0.427 180 Y N 4.097 124.458 120.300 0.102 0.000 2.593 180 Y HA 0.500 5.049 4.550 -0.003 0.000 0.331 180 Y C -1.857 174.054 175.900 0.018 0.000 0.986 180 Y CA -2.032 56.099 58.100 0.051 0.000 1.262 180 Y CB 1.791 40.312 38.460 0.101 0.000 1.098 180 Y HN 0.512 nan 8.280 nan 0.000 0.506 181 P HA -0.261 nan 4.420 nan 0.000 0.217 181 P C 1.605 178.947 177.300 0.069 0.000 1.151 181 P CA 2.364 65.502 63.100 0.064 0.000 0.849 181 P CB 0.315 32.033 31.700 0.030 0.000 0.787 182 S N -1.419 114.332 115.700 0.085 0.000 2.387 182 S HA -0.147 4.322 4.470 -0.003 0.000 0.226 182 S C 1.809 176.429 174.600 0.034 0.000 1.026 182 S CA 0.832 59.060 58.200 0.046 0.000 0.972 182 S CB -0.981 62.237 63.200 0.030 0.000 0.814 182 S HN 0.110 nan 8.310 nan 0.000 0.477 183 Q N 0.945 120.781 119.800 0.060 0.000 2.402 183 Q HA 0.238 4.577 4.340 -0.003 0.000 0.206 183 Q C 0.115 176.148 176.000 0.054 0.000 0.919 183 Q CA 0.345 56.167 55.803 0.031 0.000 0.923 183 Q CB -0.297 28.438 28.738 -0.005 0.000 1.048 183 Q HN 0.737 nan 8.270 nan 0.000 0.515 184 K N 0.836 121.283 120.400 0.078 0.000 3.160 184 K HA -0.138 4.180 4.320 -0.003 0.000 0.280 184 K C -0.178 176.445 176.600 0.038 0.000 1.154 184 K CA 0.979 57.295 56.287 0.048 0.000 0.822 184 K CB -2.332 30.179 32.500 0.019 0.000 1.239 184 K HN 0.485 nan 8.250 nan 0.000 0.489 185 T N -1.491 113.121 114.554 0.097 0.000 2.929 185 T HA 0.669 5.017 4.350 -0.003 0.000 0.284 185 T C 0.052 174.740 174.700 -0.021 0.000 1.014 185 T CA -0.190 61.923 62.100 0.022 0.000 1.051 185 T CB 2.101 71.058 68.868 0.148 0.000 1.028 185 T HN 0.239 nan 8.240 nan 0.000 0.485 186 S N 0.696 116.167 115.700 -0.382 0.000 2.556 186 S HA 0.814 5.283 4.470 -0.003 0.000 0.271 186 S C -1.608 172.579 174.600 -0.690 0.000 1.135 186 S CA -1.018 57.005 58.200 -0.294 0.000 0.858 186 S CB 1.011 64.146 63.200 -0.109 0.000 1.114 186 S HN 0.662 nan 8.310 nan 0.000 0.468 187 F N 0.692 120.708 119.950 0.109 0.000 2.601 187 F HA 0.768 5.293 4.527 -0.002 0.000 0.309 187 F C -0.441 175.404 175.800 0.074 0.000 1.089 187 F CA -1.014 57.060 58.000 0.123 0.000 0.940 187 F CB 1.755 40.876 39.000 0.201 0.000 1.273 187 F HN 0.776 nan 8.300 nan 0.000 0.450 188 I N 2.180 122.886 120.570 0.226 0.000 2.752 188 I HA 0.797 4.965 4.170 -0.003 0.000 0.295 188 I C -1.811 174.378 176.117 0.121 0.000 1.219 188 I CA -0.802 60.581 61.300 0.139 0.000 1.030 188 I CB 1.981 40.027 38.000 0.078 0.000 1.259 188 I HN 0.414 nan 8.210 nan 0.000 0.423 189 V N 4.425 124.394 119.914 0.092 0.000 2.925 189 V HA 0.818 4.937 4.120 -0.003 0.000 0.311 189 V C -0.704 175.425 176.094 0.058 0.000 1.104 189 V CA -0.562 61.784 62.300 0.076 0.000 0.954 189 V CB 1.817 33.681 31.823 0.068 0.000 1.022 189 V HN 0.822 nan 8.190 nan 0.000 0.427 190 S N 0.858 116.589 115.700 0.051 0.000 2.535 190 S HA 0.857 5.326 4.470 -0.003 0.000 0.272 190 S C -1.527 173.098 174.600 0.041 0.000 1.149 190 S CA -0.599 57.627 58.200 0.042 0.000 0.888 190 S CB 2.563 65.778 63.200 0.027 0.000 1.110 190 S HN 0.887 nan 8.310 nan 0.000 0.463 191 D N 0.520 120.948 120.400 0.047 0.000 2.653 191 D HA 0.536 5.175 4.640 -0.003 0.000 0.258 191 D C -1.062 175.272 176.300 0.057 0.000 1.252 191 D CA -0.105 53.922 54.000 0.045 0.000 0.777 191 D CB 2.085 42.913 40.800 0.047 0.000 1.339 191 D HN 0.792 nan 8.370 nan 0.000 0.422 192 T N -1.010 113.574 114.554 0.050 0.000 2.845 192 T HA 0.691 5.039 4.350 -0.003 0.000 0.288 192 T C -0.146 174.607 174.700 0.089 0.000 0.980 192 T CA -0.536 61.603 62.100 0.065 0.000 1.071 192 T CB 1.063 69.951 68.868 0.034 0.000 0.941 192 T HN 0.149 nan 8.240 nan 0.000 0.487 193 V N 2.420 122.426 119.914 0.153 0.000 2.686 193 V HA 0.402 4.520 4.120 -0.003 0.000 0.306 193 V C -0.841 175.340 176.094 0.146 0.000 1.065 193 V CA -0.971 61.403 62.300 0.123 0.000 0.894 193 V CB 1.950 33.835 31.823 0.103 0.000 1.004 193 V HN 1.044 nan 8.190 nan 0.000 0.424 194 D N 3.548 123.982 120.400 0.056 0.000 2.456 194 D HA 0.370 5.008 4.640 -0.003 0.000 0.219 194 D C 0.753 177.016 176.300 -0.062 0.000 1.126 194 D CA -0.370 53.643 54.000 0.022 0.000 0.890 194 D CB 1.359 42.145 40.800 -0.023 0.000 1.025 194 D HN 0.263 nan 8.370 nan 0.000 0.511 195 L N 3.504 124.678 121.223 -0.082 0.000 2.131 195 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 195 L C 2.201 178.852 176.870 -0.364 0.000 1.092 195 L CA 1.420 56.156 54.840 -0.173 0.000 0.759 195 L CB -0.446 41.510 42.059 -0.172 0.000 0.903 195 L HN 0.449 nan 8.230 nan 0.000 0.435 196 K N -1.072 118.979 120.400 -0.582 0.000 2.097 196 K HA -0.109 4.210 4.320 -0.003 0.000 0.206 196 K C 2.177 178.374 176.600 -0.671 0.000 1.049 196 K CA 1.488 57.055 56.287 -1.200 0.000 0.933 196 K CB -0.188 31.684 32.500 -1.047 0.000 0.717 196 K HN 0.242 nan 8.250 nan 0.000 0.442 197 S N 0.469 115.972 115.700 -0.328 0.000 2.402 197 S HA -0.094 4.375 4.470 -0.003 0.000 0.229 197 S C 1.918 176.483 174.600 -0.058 0.000 1.021 197 S CA 1.204 59.313 58.200 -0.152 0.000 0.974 197 S CB 0.170 63.313 63.200 -0.095 0.000 0.800 197 S HN 0.245 nan 8.310 nan 0.000 0.484 198 V N 0.124 120.011 119.914 -0.044 0.000 3.455 198 V HA 0.421 4.540 4.120 -0.003 0.000 0.250 198 V C 0.028 176.220 176.094 0.163 0.000 1.230 198 V CA 0.175 62.505 62.300 0.049 0.000 1.105 198 V CB 0.072 31.912 31.823 0.029 0.000 0.850 198 V HN 0.249 nan 8.190 nan 0.000 0.461 199 L N 2.995 124.288 121.223 0.117 0.000 2.334 199 L HA 0.540 4.878 4.340 -0.003 0.000 0.275 199 L C -2.288 174.829 176.870 0.411 0.000 1.036 199 L CA -1.963 53.011 54.840 0.224 0.000 0.807 199 L CB 1.796 43.957 42.059 0.169 0.000 1.231 199 L HN 0.113 nan 8.230 nan 0.000 0.438 200 P HA 0.137 nan 4.420 nan 0.000 0.276 200 P C -0.190 177.298 177.300 0.314 0.000 1.244 200 P CA -0.431 62.849 63.100 0.299 0.000 0.801 200 P CB 0.997 32.737 31.700 0.066 0.000 1.006 201 E N 0.534 120.686 120.200 -0.080 0.000 2.147 201 E HA -0.178 4.171 4.350 -0.003 0.000 0.199 201 E C -0.179 176.202 176.600 -0.365 0.000 1.005 201 E CA 1.609 57.631 56.400 -0.630 0.000 0.810 201 E CB -0.140 29.109 29.700 -0.751 0.000 0.736 201 E HN 0.502 nan 8.360 nan 0.000 0.460 202 W N 0.451 121.692 121.300 -0.099 0.000 2.529 202 W HA 0.405 5.064 4.660 -0.002 0.000 0.321 202 W C -0.410 176.088 176.519 -0.035 0.000 1.047 202 W CA -0.772 56.542 57.345 -0.052 0.000 1.216 202 W CB 1.384 30.801 29.460 -0.072 0.000 1.357 202 W HN -0.243 nan 8.180 nan 0.000 0.489 203 V N -0.323 119.684 119.914 0.156 0.000 3.130 203 V HA 0.757 4.876 4.120 -0.003 0.000 0.310 203 V C -0.480 175.617 176.094 0.005 0.000 1.158 203 V CA -1.163 61.163 62.300 0.044 0.000 1.029 203 V CB 1.774 33.597 31.823 0.000 0.000 1.057 203 V HN 0.333 nan 8.190 nan 0.000 0.436 204 S N 1.189 116.819 115.700 -0.116 0.000 2.508 204 S HA 0.729 5.197 4.470 -0.003 0.000 0.284 204 S C -0.423 174.118 174.600 -0.099 0.000 1.192 204 S CA -0.444 57.669 58.200 -0.145 0.000 1.070 204 S CB 1.466 64.400 63.200 -0.443 0.000 1.004 204 S HN 0.767 nan 8.310 nan 0.000 0.493 205 V N 3.052 123.006 119.914 0.067 0.000 2.435 205 V HA 0.891 5.010 4.120 -0.003 0.000 0.290 205 V C 0.707 176.973 176.094 0.287 0.000 1.030 205 V CA 0.309 62.616 62.300 0.013 0.000 0.881 205 V CB 1.194 32.859 31.823 -0.264 0.000 0.983 205 V HN 1.093 nan 8.190 nan 0.000 0.445 206 G N 3.969 112.648 108.800 -0.201 0.000 2.393 206 G HA2 0.471 4.429 3.960 -0.003 0.000 0.264 206 G HA3 0.471 4.429 3.960 -0.003 0.000 0.264 206 G C -1.820 172.291 174.900 -1.315 0.000 1.221 206 G CA -0.529 44.150 45.100 -0.703 0.000 0.912 206 G HN 0.359 nan 8.290 nan 0.000 0.483 207 F N 0.025 119.513 119.950 -0.771 0.000 2.579 207 F HA 0.867 5.392 4.527 -0.003 0.000 0.324 207 F C 0.519 175.982 175.800 -0.561 0.000 1.058 207 F CA -0.804 56.829 58.000 -0.612 0.000 0.944 207 F CB 2.586 41.216 39.000 -0.616 0.000 1.245 207 F HN 0.514 nan 8.300 nan 0.000 0.477 208 S N 0.630 116.229 115.700 -0.167 0.000 2.541 208 S HA 0.919 5.388 4.470 -0.003 0.000 0.271 208 S C -1.473 173.065 174.600 -0.103 0.000 1.133 208 S CA -0.258 57.843 58.200 -0.164 0.000 0.876 208 S CB 1.456 64.566 63.200 -0.149 0.000 1.105 208 S HN 1.124 nan 8.310 nan 0.000 0.470 209 A N 1.878 124.638 122.820 -0.099 0.000 2.610 209 A HA 0.924 5.243 4.320 -0.003 0.000 0.291 209 A C -0.551 177.001 177.584 -0.053 0.000 1.086 209 A CA -0.323 51.669 52.037 -0.075 0.000 0.677 209 A CB 1.316 20.252 19.000 -0.106 0.000 1.278 209 A HN 1.414 nan 8.150 nan 0.000 0.414 210 T N -1.763 112.772 114.554 -0.032 0.000 2.821 210 T HA 0.837 5.186 4.350 -0.003 0.000 0.306 210 T C -0.260 174.432 174.700 -0.012 0.000 1.313 210 T CA 0.032 62.123 62.100 -0.015 0.000 1.012 210 T CB 1.292 70.167 68.868 0.010 0.000 1.298 210 T HN 1.887 nan 8.240 nan 0.000 0.502 211 T N -1.389 113.161 114.554 -0.006 0.000 2.942 211 T HA 0.780 5.128 4.350 -0.003 0.000 0.289 211 T C 0.829 175.529 174.700 -0.000 0.000 1.044 211 T CA -0.457 61.639 62.100 -0.007 0.000 1.023 211 T CB 1.121 69.984 68.868 -0.008 0.000 1.123 211 T HN 1.176 nan 8.240 nan 0.000 0.512 212 G N 0.132 108.928 108.800 -0.005 0.000 2.630 212 G HA2 0.383 4.341 3.960 -0.003 0.000 0.236 212 G HA3 0.383 4.341 3.960 -0.003 0.000 0.236 212 G C 0.879 175.782 174.900 0.004 0.000 1.248 212 G CA -0.468 44.630 45.100 -0.003 0.000 0.844 212 G HN 1.107 nan 8.290 nan 0.000 0.588 213 I N -1.793 118.782 120.570 0.009 0.000 3.812 213 I HA 0.276 4.445 4.170 -0.003 0.000 0.320 213 I C -0.327 175.794 176.117 0.007 0.000 1.276 213 I CA -0.444 60.864 61.300 0.014 0.000 1.164 213 I CB -0.170 37.846 38.000 0.026 0.000 1.009 213 I HN 0.043 nan 8.210 nan 0.000 0.431 214 N N 1.536 120.237 118.700 0.001 0.000 2.346 214 N HA 0.061 4.799 4.740 -0.003 0.000 0.289 214 N C 0.662 176.171 175.510 -0.002 0.000 1.027 214 N CA -0.356 52.694 53.050 -0.001 0.000 0.864 214 N CB 2.301 40.784 38.487 -0.006 0.000 1.370 214 N HN -0.115 nan 8.380 nan 0.000 0.481 215 K N 2.340 122.740 120.400 -0.000 0.000 2.127 215 K HA -0.231 4.088 4.320 -0.003 0.000 0.222 215 K C 1.495 178.094 176.600 -0.001 0.000 1.034 215 K CA 2.338 58.625 56.287 0.000 0.000 0.955 215 K CB -1.064 31.437 32.500 0.001 0.000 0.786 215 K HN 0.814 nan 8.250 nan 0.000 0.465 216 G N -0.423 108.376 108.800 -0.002 0.000 3.314 216 G HA2 0.144 4.103 3.960 -0.003 0.000 0.238 216 G HA3 0.144 4.103 3.960 -0.003 0.000 0.238 216 G C 0.072 174.968 174.900 -0.005 0.000 1.184 216 G CA -0.052 45.047 45.100 -0.002 0.000 0.806 216 G HN 0.668 nan 8.290 nan 0.000 0.536 217 N N 0.411 119.106 118.700 -0.008 0.000 2.898 217 N HA 0.428 5.167 4.740 -0.003 0.000 0.245 217 N C -0.808 174.693 175.510 -0.015 0.000 1.185 217 N CA -0.486 52.554 53.050 -0.016 0.000 0.879 217 N CB 1.982 40.458 38.487 -0.019 0.000 1.157 217 N HN 0.125 nan 8.380 nan 0.000 0.503 218 V N -0.993 118.915 119.914 -0.011 0.000 3.160 218 V HA 0.758 4.877 4.120 -0.003 0.000 0.310 218 V C -0.922 175.172 176.094 -0.000 0.000 1.181 218 V CA -0.885 61.411 62.300 -0.006 0.000 1.047 218 V CB 2.260 34.084 31.823 0.001 0.000 1.068 218 V HN 0.521 nan 8.190 nan 0.000 0.441 219 E N -0.089 120.115 120.200 0.007 0.000 2.409 219 E HA 0.557 4.906 4.350 -0.003 0.000 0.280 219 E C -1.176 175.441 176.600 0.029 0.000 1.079 219 E CA -0.653 55.765 56.400 0.031 0.000 0.840 219 E CB 1.716 31.431 29.700 0.025 0.000 1.309 219 E HN 1.041 nan 8.360 nan 0.000 0.447 220 T N -0.298 114.287 114.554 0.053 0.000 2.928 220 T HA 0.501 4.849 4.350 -0.003 0.000 0.284 220 T C -0.217 174.501 174.700 0.031 0.000 1.008 220 T CA -0.945 61.174 62.100 0.032 0.000 1.057 220 T CB 0.619 69.512 68.868 0.042 0.000 1.018 220 T HN 0.449 nan 8.240 nan 0.000 0.493 221 N N 2.590 121.278 118.700 -0.019 0.000 2.790 221 N HA 0.235 4.974 4.740 -0.003 0.000 0.256 221 N C -1.564 173.879 175.510 -0.111 0.000 1.409 221 N CA -0.452 52.559 53.050 -0.065 0.000 0.799 221 N CB 1.176 39.600 38.487 -0.104 0.000 1.170 221 N HN 0.636 nan 8.380 nan 0.000 0.507 222 D N 0.753 121.120 120.400 -0.056 0.000 2.192 222 D HA 0.324 4.962 4.640 -0.003 0.000 0.246 222 D C 0.120 176.358 176.300 -0.104 0.000 1.042 222 D CA -0.328 53.612 54.000 -0.099 0.000 0.847 222 D CB 2.856 43.635 40.800 -0.035 0.000 1.186 222 D HN -0.061 nan 8.370 nan 0.000 0.461 223 V N 2.807 122.557 119.914 -0.273 0.000 2.384 223 V HA 0.190 4.309 4.120 -0.003 0.000 0.287 223 V C 1.320 177.360 176.094 -0.090 0.000 1.020 223 V CA -0.534 61.595 62.300 -0.285 0.000 0.850 223 V CB 1.563 32.895 31.823 -0.819 0.000 0.987 223 V HN 0.464 nan 8.190 nan 0.000 0.436 224 L N 3.015 124.322 121.223 0.139 0.000 2.354 224 L HA 0.246 4.585 4.340 -0.003 0.000 0.212 224 L C 0.809 177.959 176.870 0.467 0.000 1.091 224 L CA 0.555 55.550 54.840 0.257 0.000 0.828 224 L CB 0.240 42.397 42.059 0.164 0.000 0.973 224 L HN 0.826 nan 8.230 nan 0.000 0.461 225 S N -2.305 113.717 115.700 0.538 0.000 2.552 225 S HA 0.522 4.990 4.470 -0.003 0.000 0.272 225 S C -2.030 172.997 174.600 0.711 0.000 1.150 225 S CA -0.767 57.747 58.200 0.523 0.000 0.849 225 S CB 2.276 65.655 63.200 0.298 0.000 1.113 225 S HN 0.167 nan 8.310 nan 0.000 0.458 226 W N 2.072 123.609 121.300 0.394 0.000 3.573 226 W HA 0.700 5.359 4.660 -0.002 0.000 0.306 226 W C -1.618 175.050 176.519 0.248 0.000 1.227 226 W CA -0.140 57.505 57.345 0.500 0.000 1.212 226 W CB 1.629 31.597 29.460 0.847 0.000 1.331 226 W HN 1.370 nan 8.180 nan 0.000 0.524 227 S N 4.859 120.653 115.700 0.158 0.000 2.548 227 S HA 0.824 5.293 4.470 -0.003 0.000 0.276 227 S C -1.745 172.596 174.600 -0.431 0.000 1.129 227 S CA -0.583 57.419 58.200 -0.330 0.000 0.931 227 S CB 2.050 65.190 63.200 -0.099 0.000 1.068 227 S HN 0.610 nan 8.310 nan 0.000 0.480 228 F N 1.897 121.119 119.950 -1.213 0.000 2.576 228 F HA 0.836 5.362 4.527 -0.002 0.000 0.313 228 F C -0.849 174.538 175.800 -0.689 0.000 1.078 228 F CA -0.295 57.134 58.000 -0.951 0.000 0.921 228 F CB 1.982 40.113 39.000 -1.448 0.000 1.232 228 F HN 1.089 nan 8.300 nan 0.000 0.459 229 A N 3.361 125.563 122.820 -1.031 0.000 2.459 229 A HA 0.674 4.993 4.320 -0.003 0.000 0.296 229 A C -1.508 175.693 177.584 -0.637 0.000 1.039 229 A CA -0.462 51.258 52.037 -0.529 0.000 0.698 229 A CB 1.545 20.433 19.000 -0.186 0.000 1.261 229 A HN 0.804 nan 8.150 nan 0.000 0.405 230 S N 1.399 116.926 115.700 -0.287 0.000 2.547 230 S HA 0.691 5.160 4.470 -0.003 0.000 0.281 230 S C -1.132 173.482 174.600 0.023 0.000 1.118 230 S CA -0.536 57.623 58.200 -0.068 0.000 0.947 230 S CB 1.252 64.529 63.200 0.127 0.000 1.053 230 S HN 0.781 nan 8.310 nan 0.000 0.482 231 K N 3.926 124.355 120.400 0.048 0.000 2.502 231 K HA 0.560 4.878 4.320 -0.003 0.000 0.254 231 K C -1.817 174.818 176.600 0.059 0.000 0.947 231 K CA -0.784 55.525 56.287 0.037 0.000 0.834 231 K CB 1.206 33.710 32.500 0.006 0.000 1.112 231 K HN 0.518 nan 8.250 nan 0.000 0.427 232 L N 4.026 125.278 121.223 0.048 0.000 2.280 232 L HA 0.427 4.765 4.340 -0.003 0.000 0.287 232 L C -0.388 176.504 176.870 0.036 0.000 1.023 232 L CA 0.908 55.777 54.840 0.047 0.000 0.819 232 L CB 0.963 43.030 42.059 0.014 0.000 1.212 232 L HN 0.924 nan 8.230 nan 0.000 0.420 233 S N 0.000 115.726 115.700 0.043 0.000 2.498 233 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 233 S CA 0.000 58.220 58.200 0.034 0.000 1.107 233 S CB 0.000 63.219 63.200 0.032 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517