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 1fat_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLNXNGE 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 0.000 174.624 174.600 0.039 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2 N N 2.025 120.752 118.700 0.045 0.000 2.732 2 N HA 0.124 4.862 4.740 -0.004 0.000 0.235 2 N C -1.804 173.745 175.510 0.065 0.000 1.466 2 N CA -0.245 52.838 53.050 0.055 0.000 0.751 2 N CB 0.616 39.130 38.487 0.044 0.000 1.317 2 N HN 0.549 nan 8.380 nan 0.000 0.525 3 D N 1.340 121.783 120.400 0.071 0.000 2.344 3 D HA 0.378 5.015 4.640 -0.004 0.000 0.244 3 D C 0.162 176.534 176.300 0.120 0.000 1.134 3 D CA 0.073 54.123 54.000 0.083 0.000 0.930 3 D CB 1.917 42.753 40.800 0.060 0.000 1.175 3 D HN 0.304 nan 8.370 nan 0.000 0.437 4 I N 0.085 120.739 120.570 0.140 0.000 2.841 4 I HA 0.520 4.688 4.170 -0.004 0.000 0.298 4 I C -2.256 173.973 176.117 0.186 0.000 1.304 4 I CA -0.782 60.630 61.300 0.188 0.000 1.019 4 I CB 2.119 40.258 38.000 0.231 0.000 1.282 4 I HN 0.390 nan 8.210 nan 0.000 0.432 5 Y N 7.411 127.722 120.300 0.018 0.000 2.465 5 Y HA 0.669 5.217 4.550 -0.003 0.000 0.323 5 Y C -2.208 173.672 175.900 -0.033 0.000 1.191 5 Y CA -1.046 56.982 58.100 -0.120 0.000 1.082 5 Y CB 1.349 39.751 38.460 -0.097 0.000 1.334 5 Y HN 0.636 nan 8.280 nan 0.000 0.449 6 F N 2.516 121.664 119.950 -1.338 0.000 2.713 6 F HA 0.732 5.257 4.527 -0.003 0.000 0.311 6 F C -1.976 172.951 175.800 -1.456 0.000 1.141 6 F CA -1.183 56.084 58.000 -1.223 0.000 0.939 6 F CB 1.786 40.207 39.000 -0.964 0.000 1.325 6 F HN 0.493 nan 8.300 nan 0.000 0.453 7 N N 0.948 119.242 118.700 -0.675 0.000 2.616 7 N HA 0.457 5.195 4.740 -0.004 0.000 0.281 7 N C -2.472 172.895 175.510 -0.239 0.000 1.145 7 N CA -0.415 52.328 53.050 -0.512 0.000 0.919 7 N CB 0.939 39.271 38.487 -0.258 0.000 1.509 7 N HN 0.575 nan 8.380 nan 0.000 0.537 8 F N 1.957 121.857 119.950 -0.084 0.000 2.388 8 F HA 0.411 4.936 4.527 -0.003 0.000 0.358 8 F C 1.461 177.133 175.800 -0.214 0.000 1.122 8 F CA -0.683 57.182 58.000 -0.225 0.000 1.056 8 F CB 1.979 40.684 39.000 -0.493 0.000 1.155 8 F HN 0.551 nan 8.300 nan 0.000 0.461 9 Q N 1.625 121.458 119.800 0.055 0.000 2.360 9 Q HA 0.144 4.482 4.340 -0.004 0.000 0.202 9 Q C -0.097 175.910 176.000 0.012 0.000 0.915 9 Q CA 0.052 55.882 55.803 0.045 0.000 0.943 9 Q CB 0.605 29.381 28.738 0.063 0.000 1.064 9 Q HN 0.657 nan 8.270 nan 0.000 0.511 10 R N -1.400 119.044 120.500 -0.093 0.000 2.633 10 R HA 0.267 4.605 4.340 -0.004 0.000 0.256 10 R C -1.758 174.417 176.300 -0.208 0.000 1.131 10 R CA -0.572 55.496 56.100 -0.052 0.000 0.994 10 R CB 0.102 30.416 30.300 0.024 0.000 1.261 10 R HN -0.218 nan 8.270 nan 0.000 0.446 11 F N 2.174 122.163 119.950 0.065 0.000 2.371 11 F HA 0.509 5.034 4.527 -0.004 0.000 0.329 11 F C 0.746 176.511 175.800 -0.058 0.000 1.107 11 F CA -0.204 57.791 58.000 -0.009 0.000 1.137 11 F CB 1.313 40.345 39.000 0.052 0.000 1.214 11 F HN 0.573 nan 8.300 nan 0.000 0.536 12 N N 1.352 120.075 118.700 0.039 0.000 2.324 12 N HA 0.046 4.784 4.740 -0.004 0.000 0.285 12 N C 0.173 175.680 175.510 -0.005 0.000 1.076 12 N CA -0.372 52.676 53.050 -0.004 0.000 0.864 12 N CB 1.787 40.231 38.487 -0.072 0.000 1.632 12 N HN 0.731 nan 8.380 nan 0.000 0.478 13 E N 1.494 121.699 120.200 0.009 0.000 2.516 13 E HA -0.095 4.253 4.350 -0.004 0.000 0.199 13 E C 1.081 177.667 176.600 -0.023 0.000 1.069 13 E CA 0.864 57.267 56.400 0.005 0.000 0.876 13 E CB -0.508 29.196 29.700 0.006 0.000 0.843 13 E HN 0.699 nan 8.360 nan 0.000 0.530 14 T N 0.164 114.689 114.554 -0.048 0.000 3.023 14 T HA -0.085 4.263 4.350 -0.004 0.000 0.266 14 T C 1.059 175.710 174.700 -0.082 0.000 1.093 14 T CA 0.833 62.898 62.100 -0.058 0.000 1.129 14 T CB -0.366 68.471 68.868 -0.052 0.000 0.899 14 T HN 0.219 nan 8.240 nan 0.000 0.491 15 N N 0.518 119.153 118.700 -0.107 0.000 2.328 15 N HA 0.328 5.066 4.740 -0.004 0.000 0.247 15 N C -0.865 174.579 175.510 -0.111 0.000 1.165 15 N CA -0.525 52.435 53.050 -0.150 0.000 0.873 15 N CB 0.048 38.448 38.487 -0.144 0.000 1.125 15 N HN 0.265 nan 8.380 nan 0.000 0.513 16 L N 0.445 121.652 121.223 -0.028 0.000 2.370 16 L HA 0.591 4.928 4.340 -0.004 0.000 0.266 16 L C -0.591 176.310 176.870 0.051 0.000 1.002 16 L CA -0.964 53.921 54.840 0.075 0.000 0.818 16 L CB 2.208 44.337 42.059 0.117 0.000 1.325 16 L HN 0.075 nan 8.230 nan 0.000 0.418 17 I N 4.168 124.805 120.570 0.112 0.000 2.330 17 I HA 0.378 4.545 4.170 -0.004 0.000 0.289 17 I C -0.768 175.425 176.117 0.127 0.000 1.001 17 I CA -0.399 60.969 61.300 0.112 0.000 1.193 17 I CB 0.913 39.014 38.000 0.168 0.000 1.345 17 I HN 0.278 nan 8.210 nan 0.000 0.461 18 L N 6.939 128.201 121.223 0.064 0.000 2.317 18 L HA 0.525 4.863 4.340 -0.004 0.000 0.281 18 L C -0.432 176.459 176.870 0.035 0.000 1.024 18 L CA -0.604 54.253 54.840 0.029 0.000 0.810 18 L CB 1.438 43.498 42.059 0.000 0.000 1.240 18 L HN 0.541 nan 8.230 nan 0.000 0.427 19 Q N 3.333 123.147 119.800 0.024 0.000 2.353 19 Q HA 0.552 4.890 4.340 -0.004 0.000 0.268 19 Q C -0.445 175.553 176.000 -0.002 0.000 1.045 19 Q CA -0.859 54.961 55.803 0.029 0.000 0.811 19 Q CB 2.758 31.542 28.738 0.076 0.000 1.305 19 Q HN 0.501 nan 8.270 nan 0.000 0.447 20 R N 0.902 121.401 120.500 -0.002 0.000 3.982 20 R HA -0.213 4.124 4.340 -0.004 0.000 0.360 20 R C 0.044 176.333 176.300 -0.018 0.000 0.241 20 R CA 1.767 57.861 56.100 -0.010 0.000 1.177 20 R CB -1.373 28.920 30.300 -0.011 0.000 1.024 20 R HN 0.822 nan 8.270 nan 0.000 0.550 21 D N 1.730 122.115 120.400 -0.025 0.000 2.363 21 D HA 0.201 4.839 4.640 -0.004 0.000 0.226 21 D C 0.521 176.795 176.300 -0.043 0.000 1.020 21 D CA 0.854 54.837 54.000 -0.029 0.000 0.892 21 D CB -0.240 40.544 40.800 -0.026 0.000 0.900 21 D HN 0.512 nan 8.370 nan 0.000 0.531 22 A N 0.933 123.721 122.820 -0.054 0.000 2.498 22 A HA 0.443 4.761 4.320 -0.004 0.000 0.239 22 A C 0.668 178.216 177.584 -0.059 0.000 1.068 22 A CA -0.023 51.968 52.037 -0.077 0.000 0.766 22 A CB 0.281 19.224 19.000 -0.095 0.000 1.003 22 A HN 0.185 nan 8.150 nan 0.000 0.497 23 S N -0.120 115.537 115.700 -0.071 0.000 2.567 23 S HA 0.548 5.015 4.470 -0.004 0.000 0.270 23 S C -1.193 173.374 174.600 -0.055 0.000 1.152 23 S CA -0.720 57.451 58.200 -0.048 0.000 0.835 23 S CB 0.953 64.132 63.200 -0.034 0.000 1.115 23 S HN 1.040 nan 8.310 nan 0.000 0.459 24 V N 2.970 122.871 119.914 -0.022 0.000 2.398 24 V HA 0.658 4.776 4.120 -0.004 0.000 0.286 24 V C 0.833 176.935 176.094 0.013 0.000 1.026 24 V CA -0.271 62.030 62.300 0.001 0.000 0.868 24 V CB 1.217 33.072 31.823 0.053 0.000 0.982 24 V HN 1.129 nan 8.190 nan 0.000 0.443 25 S N 3.372 119.082 115.700 0.017 0.000 2.608 25 S HA 0.121 4.589 4.470 -0.004 0.000 0.261 25 S C 1.436 176.057 174.600 0.036 0.000 1.314 25 S CA 0.074 58.287 58.200 0.021 0.000 0.992 25 S CB 1.084 64.296 63.200 0.020 0.000 0.935 25 S HN 0.931 nan 8.310 nan 0.000 0.564 26 S N 0.857 116.574 115.700 0.028 0.000 2.440 26 S HA -0.114 4.354 4.470 -0.004 0.000 0.238 26 S C 1.466 176.089 174.600 0.039 0.000 1.010 26 S CA 0.896 59.113 58.200 0.029 0.000 0.972 26 S CB -0.995 62.218 63.200 0.022 0.000 0.774 26 S HN 0.933 nan 8.310 nan 0.000 0.501 27 S N 0.478 116.206 115.700 0.047 0.000 2.577 27 S HA 0.522 4.989 4.470 -0.004 0.000 0.219 27 S C 1.244 175.896 174.600 0.087 0.000 0.962 27 S CA -0.042 58.193 58.200 0.058 0.000 0.921 27 S CB -0.197 63.035 63.200 0.054 0.000 0.789 27 S HN 1.159 nan 8.310 nan 0.000 0.497 28 G N 1.354 110.215 108.800 0.101 0.000 2.225 28 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.264 28 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.264 28 G C -0.395 174.677 174.900 0.287 0.000 1.060 28 G CA -0.267 44.934 45.100 0.167 0.000 0.833 28 G HN 0.584 nan 8.290 nan 0.000 0.498 29 Q N -1.114 118.794 119.800 0.180 0.000 2.312 29 Q HA 0.623 4.961 4.340 -0.004 0.000 0.263 29 Q C -0.163 175.792 176.000 -0.074 0.000 0.995 29 Q CA -1.149 54.731 55.803 0.129 0.000 0.853 29 Q CB 2.272 31.046 28.738 0.059 0.000 1.300 29 Q HN 0.288 nan 8.270 nan 0.000 0.448 30 L N 3.425 124.384 121.223 -0.440 0.000 2.325 30 L HA 0.196 4.534 4.340 -0.004 0.000 0.284 30 L C -0.705 175.951 176.870 -0.356 0.000 1.089 30 L CA 0.488 54.982 54.840 -0.576 0.000 0.836 30 L CB 0.140 41.497 42.059 -1.169 0.000 1.184 30 L HN 0.470 nan 8.230 nan 0.000 0.444 31 R N 6.154 126.526 120.500 -0.213 0.000 2.247 31 R HA 0.247 4.585 4.340 -0.004 0.000 0.329 31 R C 0.762 176.970 176.300 -0.153 0.000 1.014 31 R CA -0.465 55.544 56.100 -0.152 0.000 0.907 31 R CB 0.793 31.043 30.300 -0.083 0.000 1.146 31 R HN 0.757 nan 8.270 nan 0.000 0.499 32 L N 1.102 122.216 121.223 -0.182 0.000 2.275 32 L HA -0.081 4.257 4.340 -0.004 0.000 0.215 32 L C 1.017 177.824 176.870 -0.104 0.000 1.119 32 L CA 1.178 55.919 54.840 -0.164 0.000 0.790 32 L CB -0.218 41.721 42.059 -0.200 0.000 0.919 32 L HN 0.615 nan 8.230 nan 0.000 0.443 33 T N -4.391 110.116 114.554 -0.079 0.000 2.906 33 T HA 0.380 4.728 4.350 -0.004 0.000 0.295 33 T C -0.018 174.661 174.700 -0.034 0.000 1.061 33 T CA -1.041 61.029 62.100 -0.049 0.000 1.000 33 T CB 1.818 70.665 68.868 -0.036 0.000 1.103 33 T HN -0.172 nan 8.240 nan 0.000 0.486 34 N N 0.476 119.162 118.700 -0.024 0.000 2.207 34 N HA 0.457 5.195 4.740 -0.004 0.000 0.223 34 N C -0.201 175.305 175.510 -0.008 0.000 1.339 34 N CA -0.207 52.834 53.050 -0.015 0.000 0.889 34 N CB 0.047 38.528 38.487 -0.011 0.000 1.128 34 N HN 0.608 nan 8.380 nan 0.000 0.456 35 L N -0.520 120.701 121.223 -0.004 0.000 2.309 35 L HA 0.493 4.831 4.340 -0.004 0.000 0.240 35 L C -0.493 176.378 176.870 0.002 0.000 1.136 35 L CA -0.920 53.921 54.840 0.001 0.000 0.985 35 L CB 1.605 43.666 42.059 0.002 0.000 1.572 35 L HN 0.692 nan 8.230 nan 0.000 0.426 39 G N 1.905 110.710 108.800 0.009 0.000 2.226 39 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.176 39 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.176 39 G C -0.691 174.217 174.900 0.013 0.000 1.042 39 G CA -0.090 45.016 45.100 0.010 0.000 0.732 39 G HN 0.204 nan 8.290 nan 0.000 0.494 40 E N 0.124 120.331 120.200 0.012 0.000 2.195 40 E HA 0.393 4.741 4.350 -0.004 0.000 0.271 40 E C -2.688 173.920 176.600 0.013 0.000 0.923 40 E CA -2.015 54.393 56.400 0.014 0.000 0.790 40 E CB 2.146 31.854 29.700 0.013 0.000 1.155 40 E HN 0.044 nan 8.360 nan 0.000 0.402 41 P HA -0.023 nan 4.420 nan 0.000 0.262 41 P C -0.110 177.196 177.300 0.009 0.000 1.199 41 P CA 0.369 63.477 63.100 0.013 0.000 0.763 41 P CB 0.353 32.066 31.700 0.020 0.000 0.790 42 R N 3.163 123.666 120.500 0.005 0.000 2.643 42 R HA 0.208 4.546 4.340 -0.004 0.000 0.270 42 R C -0.488 175.815 176.300 0.005 0.000 1.061 42 R CA -0.378 55.725 56.100 0.004 0.000 1.107 42 R CB 0.356 30.657 30.300 0.001 0.000 0.999 42 R HN 0.203 nan 8.270 nan 0.000 0.460 43 V N 3.277 123.195 119.914 0.006 0.000 2.732 43 V HA 0.253 4.371 4.120 -0.004 0.000 0.297 43 V C 1.092 177.191 176.094 0.009 0.000 1.060 43 V CA 0.921 63.226 62.300 0.007 0.000 1.038 43 V CB 1.298 33.125 31.823 0.008 0.000 1.003 43 V HN 1.109 nan 8.190 nan 0.000 0.481 44 G N 3.507 112.315 108.800 0.012 0.000 2.221 44 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.265 44 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.265 44 G C 0.310 175.217 174.900 0.012 0.000 1.041 44 G CA 0.486 45.596 45.100 0.016 0.000 0.807 44 G HN 0.883 nan 8.290 nan 0.000 0.502 45 S N -0.923 114.780 115.700 0.006 0.000 2.584 45 S HA 0.760 5.228 4.470 -0.004 0.000 0.273 45 S C 0.025 174.623 174.600 -0.003 0.000 1.311 45 S CA -0.351 57.849 58.200 -0.001 0.000 1.034 45 S CB 1.093 64.289 63.200 -0.007 0.000 0.939 45 S HN 0.966 nan 8.310 nan 0.000 0.513 46 L N 3.582 124.799 121.223 -0.010 0.000 2.516 46 L HA 0.749 5.087 4.340 -0.004 0.000 0.267 46 L C -0.493 176.358 176.870 -0.031 0.000 0.957 46 L CA -0.228 54.603 54.840 -0.016 0.000 0.860 46 L CB 1.528 43.584 42.059 -0.005 0.000 1.265 46 L HN 0.825 nan 8.230 nan 0.000 0.403 47 G N 4.725 113.494 108.800 -0.052 0.000 2.740 47 G HA2 0.642 4.600 3.960 -0.004 0.000 0.296 47 G HA3 0.642 4.600 3.960 -0.004 0.000 0.296 47 G C -1.661 173.171 174.900 -0.113 0.000 1.439 47 G CA -0.651 44.406 45.100 -0.072 0.000 1.066 47 G HN 0.530 nan 8.290 nan 0.000 0.527 48 R N 0.301 120.728 120.500 -0.122 0.000 2.807 48 R HA 0.845 5.183 4.340 -0.004 0.000 0.276 48 R C -0.948 175.159 176.300 -0.323 0.000 0.979 48 R CA -0.976 54.974 56.100 -0.250 0.000 0.928 48 R CB 2.671 32.889 30.300 -0.137 0.000 1.191 48 R HN 0.738 nan 8.270 nan 0.000 0.471 49 A N 2.343 124.793 122.820 -0.616 0.000 2.459 49 A HA 0.749 5.067 4.320 -0.004 0.000 0.296 49 A C -1.491 175.703 177.584 -0.651 0.000 1.039 49 A CA -0.601 51.192 52.037 -0.407 0.000 0.698 49 A CB 0.936 19.824 19.000 -0.186 0.000 1.261 49 A HN 0.548 nan 8.150 nan 0.000 0.405 50 F N 0.235 120.237 119.950 0.088 0.000 2.603 50 F HA 0.528 5.052 4.527 -0.004 0.000 0.317 50 F C -0.276 175.700 175.800 0.294 0.000 1.066 50 F CA -0.766 57.322 58.000 0.146 0.000 0.941 50 F CB 1.438 40.457 39.000 0.032 0.000 1.291 50 F HN 0.632 nan 8.300 nan 0.000 0.472 51 Y N 1.307 121.883 120.300 0.460 0.000 2.425 51 Y HA 0.175 4.723 4.550 -0.003 0.000 0.331 51 Y C 1.503 177.493 175.900 0.149 0.000 1.157 51 Y CA -0.424 57.832 58.100 0.259 0.000 1.372 51 Y CB 1.306 39.830 38.460 0.108 0.000 1.253 51 Y HN 0.661 nan 8.280 nan 0.000 0.536 52 S N 3.433 118.776 115.700 -0.595 0.000 2.442 52 S HA 0.041 4.508 4.470 -0.004 0.000 0.236 52 S C 0.760 175.092 174.600 -0.446 0.000 1.007 52 S CA 0.350 58.274 58.200 -0.460 0.000 0.965 52 S CB -0.430 62.546 63.200 -0.374 0.000 0.773 52 S HN 0.768 nan 8.310 nan 0.000 0.504 53 A N 2.527 124.955 122.820 -0.654 0.000 2.292 53 A HA 0.721 5.038 4.320 -0.004 0.000 0.319 53 A C -2.706 174.943 177.584 0.108 0.000 1.206 53 A CA -2.062 49.887 52.037 -0.146 0.000 0.835 53 A CB 0.384 19.403 19.000 0.032 0.000 1.164 53 A HN 0.188 nan 8.150 nan 0.000 0.505 54 P HA 0.222 nan 4.420 nan 0.000 0.269 54 P C -0.629 176.907 177.300 0.394 0.000 1.209 54 P CA 0.114 63.350 63.100 0.227 0.000 0.776 54 P CB 0.442 32.262 31.700 0.200 0.000 0.876 55 I N 1.804 122.553 120.570 0.298 0.000 2.493 55 I HA 0.306 4.474 4.170 -0.004 0.000 0.298 55 I C 0.377 176.418 176.117 -0.126 0.000 0.998 55 I CA -0.728 60.661 61.300 0.148 0.000 1.137 55 I CB 1.301 39.313 38.000 0.020 0.000 1.310 55 I HN 0.366 nan 8.210 nan 0.000 0.445 56 Q N 3.732 123.182 119.800 -0.583 0.000 2.349 56 Q HA 0.267 4.605 4.340 -0.004 0.000 0.254 56 Q C 0.241 175.951 176.000 -0.484 0.000 0.980 56 Q CA -0.239 54.838 55.803 -1.211 0.000 0.924 56 Q CB 1.177 28.827 28.738 -1.814 0.000 1.209 56 Q HN 0.605 nan 8.270 nan 0.000 0.445 57 I N 5.622 126.005 120.570 -0.312 0.000 2.716 57 I HA 0.100 4.268 4.170 -0.004 0.000 0.259 57 I C -0.334 175.882 176.117 0.165 0.000 1.172 57 I CA 0.607 61.910 61.300 0.005 0.000 1.478 57 I CB 0.335 38.396 38.000 0.102 0.000 1.104 57 I HN 0.669 nan 8.210 nan 0.000 0.439 58 W N -1.066 120.132 121.300 -0.169 0.000 3.005 58 W HA 0.439 5.097 4.660 -0.004 0.000 0.343 58 W C -1.944 174.502 176.519 -0.122 0.000 1.243 58 W CA -1.076 56.214 57.345 -0.092 0.000 1.186 58 W CB 0.369 29.818 29.460 -0.019 0.000 1.453 58 W HN -0.247 nan 8.180 nan 0.000 0.575 59 D N 1.509 121.852 120.400 -0.096 0.000 2.593 59 D HA 0.166 4.803 4.640 -0.004 0.000 0.251 59 D C 0.283 176.510 176.300 -0.121 0.000 1.140 59 D CA -0.354 53.495 54.000 -0.252 0.000 0.855 59 D CB 1.583 42.342 40.800 -0.070 0.000 1.267 59 D HN 0.406 nan 8.370 nan 0.000 0.532 60 N N 1.539 120.024 118.700 -0.359 0.000 2.331 60 N HA -0.153 4.585 4.740 -0.004 0.000 0.180 60 N C 1.691 177.245 175.510 0.074 0.000 1.019 60 N CA 1.964 55.004 53.050 -0.016 0.000 0.881 60 N CB 0.196 38.639 38.487 -0.074 0.000 0.972 60 N HN 0.554 nan 8.380 nan 0.000 0.435 61 T N -3.606 110.955 114.554 0.011 0.000 2.904 61 T HA -0.079 4.268 4.350 -0.004 0.000 0.267 61 T C 1.767 176.500 174.700 0.055 0.000 1.059 61 T CA 1.770 63.891 62.100 0.035 0.000 1.137 61 T CB -0.805 68.074 68.868 0.017 0.000 0.879 61 T HN 0.281 nan 8.240 nan 0.000 0.467 62 T N -2.630 111.962 114.554 0.063 0.000 3.037 62 T HA 0.459 4.807 4.350 -0.004 0.000 0.251 62 T C 1.909 176.672 174.700 0.105 0.000 1.079 62 T CA 0.566 62.709 62.100 0.071 0.000 1.067 62 T CB -0.366 68.538 68.868 0.060 0.000 0.948 62 T HN 0.974 nan 8.240 nan 0.000 0.496 63 G N 2.196 111.094 108.800 0.163 0.000 2.153 63 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.252 63 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.252 63 G C 0.206 175.233 174.900 0.212 0.000 0.994 63 G CA 0.494 45.726 45.100 0.220 0.000 0.698 63 G HN 1.123 nan 8.290 nan 0.000 0.521 64 T N -2.434 112.243 114.554 0.206 0.000 2.934 64 T HA 0.766 5.114 4.350 -0.004 0.000 0.283 64 T C -0.002 174.851 174.700 0.256 0.000 1.005 64 T CA -0.428 61.779 62.100 0.178 0.000 1.041 64 T CB 2.994 71.933 68.868 0.118 0.000 1.042 64 T HN 0.792 nan 8.240 nan 0.000 0.505 65 V N 0.740 120.784 119.914 0.216 0.000 2.914 65 V HA 0.779 4.897 4.120 -0.004 0.000 0.314 65 V C 0.405 176.641 176.094 0.237 0.000 1.084 65 V CA -1.295 61.168 62.300 0.273 0.000 0.963 65 V CB 1.750 33.725 31.823 0.253 0.000 1.025 65 V HN 1.333 nan 8.190 nan 0.000 0.432 66 A N 2.073 125.055 122.820 0.271 0.000 2.302 66 A HA 0.768 5.086 4.320 -0.004 0.000 0.285 66 A C 0.224 178.023 177.584 0.359 0.000 1.105 66 A CA -0.246 51.946 52.037 0.258 0.000 0.816 66 A CB 0.681 19.823 19.000 0.236 0.000 1.067 66 A HN 0.763 nan 8.150 nan 0.000 0.489 67 S N -0.181 115.671 115.700 0.253 0.000 2.654 67 S HA 0.822 5.289 4.470 -0.004 0.000 0.283 67 S C -0.638 174.134 174.600 0.288 0.000 1.180 67 S CA -0.193 58.132 58.200 0.208 0.000 1.021 67 S CB 0.750 63.974 63.200 0.041 0.000 1.018 67 S HN 0.933 nan 8.310 nan 0.000 0.532 68 F N -1.255 118.755 119.950 0.100 0.000 2.779 68 F HA 0.919 5.444 4.527 -0.004 0.000 0.316 68 F C -0.999 174.724 175.800 -0.129 0.000 1.164 68 F CA -1.361 56.589 58.000 -0.083 0.000 0.924 68 F CB 0.776 39.757 39.000 -0.033 0.000 1.348 68 F HN 0.722 nan 8.300 nan 0.000 0.467 69 A N 0.646 123.485 122.820 0.031 0.000 2.604 69 A HA 0.804 5.122 4.320 -0.004 0.000 0.295 69 A C -1.241 176.272 177.584 -0.118 0.000 1.067 69 A CA -0.240 51.785 52.037 -0.021 0.000 0.683 69 A CB 1.552 20.497 19.000 -0.092 0.000 1.281 69 A HN 1.357 nan 8.150 nan 0.000 0.407 70 T N -0.155 114.419 114.554 0.034 0.000 2.840 70 T HA 0.775 5.123 4.350 -0.004 0.000 0.317 70 T C -1.266 173.548 174.700 0.189 0.000 1.401 70 T CA 0.362 62.550 62.100 0.147 0.000 1.028 70 T CB 1.372 70.480 68.868 0.399 0.000 1.317 70 T HN 2.241 nan 8.240 nan 0.000 0.495 71 S N 2.133 118.045 115.700 0.354 0.000 2.533 71 S HA 0.901 5.369 4.470 -0.004 0.000 0.271 71 S C -1.357 173.556 174.600 0.522 0.000 1.143 71 S CA -0.868 57.458 58.200 0.209 0.000 0.891 71 S CB 1.320 64.566 63.200 0.076 0.000 1.105 71 S HN 1.043 nan 8.310 nan 0.000 0.468 72 F N -1.707 118.393 119.950 0.249 0.000 2.713 72 F HA 0.842 5.367 4.527 -0.003 0.000 0.311 72 F C -0.993 174.870 175.800 0.105 0.000 1.141 72 F CA -0.885 57.279 58.000 0.274 0.000 0.939 72 F CB 1.271 40.471 39.000 0.334 0.000 1.325 72 F HN 0.499 nan 8.300 nan 0.000 0.453 73 T N 2.709 117.439 114.554 0.294 0.000 2.809 73 T HA 0.658 5.006 4.350 -0.004 0.000 0.284 73 T C -1.247 173.533 174.700 0.133 0.000 0.992 73 T CA -0.433 61.701 62.100 0.058 0.000 0.957 73 T CB 0.862 69.762 68.868 0.053 0.000 0.942 73 T HN 0.641 nan 8.240 nan 0.000 0.439 74 F N 1.319 121.266 119.950 -0.005 0.000 2.611 74 F HA 0.788 5.313 4.527 -0.004 0.000 0.324 74 F C -0.629 175.171 175.800 0.000 0.000 1.061 74 F CA -1.320 56.661 58.000 -0.033 0.000 0.954 74 F CB 1.555 40.503 39.000 -0.087 0.000 1.301 74 F HN 0.361 nan 8.300 nan 0.000 0.482 75 N N 2.258 121.148 118.700 0.317 0.000 2.430 75 N HA 0.416 5.154 4.740 -0.004 0.000 0.290 75 N C -2.030 173.680 175.510 0.334 0.000 1.063 75 N CA -0.285 52.912 53.050 0.244 0.000 0.883 75 N CB 1.809 40.369 38.487 0.122 0.000 1.465 75 N HN 0.790 nan 8.380 nan 0.000 0.493 76 I N 2.229 123.060 120.570 0.435 0.000 2.378 76 I HA 0.254 4.422 4.170 -0.004 0.000 0.291 76 I C -0.169 176.148 176.117 0.333 0.000 0.992 76 I CA -0.628 60.916 61.300 0.406 0.000 1.154 76 I CB 1.963 40.322 38.000 0.598 0.000 1.315 76 I HN 0.430 nan 8.210 nan 0.000 0.448 77 Q N 5.659 125.597 119.800 0.230 0.000 2.325 77 Q HA 0.541 4.879 4.340 -0.004 0.000 0.270 77 Q C -1.689 174.408 176.000 0.162 0.000 1.020 77 Q CA -0.585 55.322 55.803 0.174 0.000 0.785 77 Q CB 2.170 30.971 28.738 0.106 0.000 1.259 77 Q HN 0.517 nan 8.270 nan 0.000 0.452 78 V N 6.147 126.168 119.914 0.178 0.000 2.427 78 V HA 0.541 4.659 4.120 -0.004 0.000 0.286 78 V C -1.965 174.178 176.094 0.083 0.000 1.034 78 V CA -1.620 60.758 62.300 0.131 0.000 0.893 78 V CB 1.085 33.002 31.823 0.156 0.000 0.982 78 V HN 0.828 nan 8.190 nan 0.000 0.452 79 P HA 0.132 nan 4.420 nan 0.000 0.272 79 P C -0.454 176.867 177.300 0.035 0.000 1.223 79 P CA -0.533 62.591 63.100 0.040 0.000 0.784 79 P CB 0.538 32.256 31.700 0.031 0.000 0.923 80 N N 2.599 121.315 118.700 0.027 0.000 2.356 80 N HA -0.066 4.672 4.740 -0.004 0.000 0.252 80 N C 0.333 175.854 175.510 0.018 0.000 1.241 80 N CA 0.732 53.794 53.050 0.021 0.000 0.861 80 N CB -0.575 37.921 38.487 0.015 0.000 1.075 80 N HN 0.407 nan 8.380 nan 0.000 0.461 81 N N -0.824 117.886 118.700 0.017 0.000 2.671 81 N HA -0.191 4.547 4.740 -0.004 0.000 0.261 81 N C -0.903 174.615 175.510 0.014 0.000 1.053 81 N CA 0.987 54.045 53.050 0.013 0.000 0.732 81 N CB -1.178 37.315 38.487 0.009 0.000 0.887 81 N HN 0.720 nan 8.380 nan 0.000 0.546 82 A N -1.140 121.691 122.820 0.017 0.000 2.566 82 A HA 0.872 5.190 4.320 -0.004 0.000 0.290 82 A C -0.259 177.336 177.584 0.018 0.000 1.071 82 A CA -0.132 51.915 52.037 0.016 0.000 0.658 82 A CB 1.269 20.281 19.000 0.020 0.000 1.285 82 A HN 0.605 nan 8.150 nan 0.000 0.427 83 G N -0.166 108.637 108.800 0.006 0.000 2.519 83 G HA2 0.704 4.662 3.960 -0.004 0.000 0.307 83 G HA3 0.704 4.662 3.960 -0.004 0.000 0.307 83 G C -3.293 171.586 174.900 -0.035 0.000 1.266 83 G CA -1.724 43.370 45.100 -0.009 0.000 0.970 83 G HN 0.449 nan 8.290 nan 0.000 0.481 84 P HA 0.408 nan 4.420 nan 0.000 0.266 84 P C -0.227 176.992 177.300 -0.136 0.000 1.195 84 P CA 0.353 63.344 63.100 -0.183 0.000 0.768 84 P CB 1.263 32.656 31.700 -0.512 0.000 0.838 85 A N 2.163 124.927 122.820 -0.093 0.000 2.585 85 A HA 0.276 4.594 4.320 -0.004 0.000 0.299 85 A C -0.172 177.397 177.584 -0.026 0.000 1.047 85 A CA -0.402 51.602 52.037 -0.054 0.000 0.723 85 A CB 0.547 19.527 19.000 -0.034 0.000 1.275 85 A HN 0.441 nan 8.150 nan 0.000 0.408 86 D N 0.185 120.580 120.400 -0.009 0.000 2.422 86 D HA 0.418 5.056 4.640 -0.004 0.000 0.218 86 D C 0.810 177.117 176.300 0.013 0.000 1.047 86 D CA 1.765 55.765 54.000 0.001 0.000 0.885 86 D CB 1.292 42.107 40.800 0.024 0.000 1.035 86 D HN 1.409 nan 8.370 nan 0.000 0.502 87 G N 0.393 109.204 108.800 0.018 0.000 2.359 87 G HA2 0.278 4.236 3.960 -0.004 0.000 0.293 87 G HA3 0.278 4.236 3.960 -0.004 0.000 0.293 87 G C -2.200 172.712 174.900 0.020 0.000 1.300 87 G CA -0.621 44.507 45.100 0.046 0.000 0.888 87 G HN 0.133 nan 8.290 nan 0.000 0.541 88 L N -0.525 120.719 121.223 0.035 0.000 2.434 88 L HA 0.906 5.243 4.340 -0.004 0.000 0.260 88 L C -0.563 176.392 176.870 0.143 0.000 0.983 88 L CA -0.578 54.249 54.840 -0.021 0.000 0.820 88 L CB 1.972 43.872 42.059 -0.263 0.000 1.361 88 L HN 1.910 nan 8.230 nan 0.000 0.410 89 A N 2.761 125.660 122.820 0.132 0.000 2.549 89 A HA 0.602 4.920 4.320 -0.004 0.000 0.297 89 A C -1.884 175.837 177.584 0.228 0.000 1.061 89 A CA -0.425 51.760 52.037 0.246 0.000 0.690 89 A CB 1.383 20.461 19.000 0.130 0.000 1.287 89 A HN 0.632 nan 8.150 nan 0.000 0.402 90 F N 2.206 122.258 119.950 0.170 0.000 2.404 90 F HA 0.721 5.246 4.527 -0.003 0.000 0.345 90 F C 0.177 175.939 175.800 -0.063 0.000 1.110 90 F CA 0.159 58.090 58.000 -0.115 0.000 1.130 90 F CB 1.075 40.116 39.000 0.070 0.000 1.129 90 F HN 0.906 nan 8.300 nan 0.000 0.500 91 A N 5.926 128.231 122.820 -0.859 0.000 2.498 91 A HA 0.795 5.113 4.320 -0.004 0.000 0.298 91 A C -2.077 175.170 177.584 -0.562 0.000 1.075 91 A CA -0.754 50.989 52.037 -0.491 0.000 0.714 91 A CB 1.422 20.282 19.000 -0.233 0.000 1.299 91 A HN 0.710 nan 8.150 nan 0.000 0.407 92 L N 1.407 122.475 121.223 -0.258 0.000 2.298 92 L HA 0.688 5.026 4.340 -0.004 0.000 0.284 92 L C -0.226 176.592 176.870 -0.087 0.000 1.013 92 L CA -0.224 54.509 54.840 -0.178 0.000 0.824 92 L CB 1.445 43.451 42.059 -0.088 0.000 1.221 92 L HN 0.502 nan 8.230 nan 0.000 0.418 93 V N 4.523 124.371 119.914 -0.109 0.000 3.102 93 V HA 0.637 4.755 4.120 -0.004 0.000 0.312 93 V C -2.298 173.727 176.094 -0.115 0.000 1.135 93 V CA -2.181 60.054 62.300 -0.107 0.000 1.022 93 V CB 3.263 34.979 31.823 -0.178 0.000 1.056 93 V HN 0.490 nan 8.190 nan 0.000 0.436 94 P HA 0.142 nan 4.420 nan 0.000 0.272 94 P C 0.825 178.044 177.300 -0.134 0.000 1.223 94 P CA 0.102 63.166 63.100 -0.059 0.000 0.784 94 P CB 0.675 32.365 31.700 -0.017 0.000 0.923 95 V N 2.798 122.654 119.914 -0.098 0.000 2.250 95 V HA -0.235 3.882 4.120 -0.004 0.000 0.250 95 V C 2.134 178.123 176.094 -0.176 0.000 1.060 95 V CA 2.809 65.030 62.300 -0.131 0.000 1.030 95 V CB -1.564 30.213 31.823 -0.077 0.000 0.643 95 V HN 0.871 nan 8.190 nan 0.000 0.445 96 G N -1.199 107.520 108.800 -0.135 0.000 3.233 96 G HA2 0.026 3.984 3.960 -0.004 0.000 0.227 96 G HA3 0.026 3.984 3.960 -0.004 0.000 0.227 96 G C 0.624 175.442 174.900 -0.137 0.000 1.175 96 G CA 0.557 45.579 45.100 -0.130 0.000 0.781 96 G HN 0.413 nan 8.290 nan 0.000 0.542 97 S N 0.523 116.120 115.700 -0.172 0.000 2.715 97 S HA 0.028 4.496 4.470 -0.004 0.000 0.318 97 S C 0.346 174.869 174.600 -0.129 0.000 1.242 97 S CA 0.257 58.367 58.200 -0.150 0.000 1.044 97 S CB 0.336 63.413 63.200 -0.205 0.000 0.760 97 S HN 0.354 nan 8.310 nan 0.000 0.501 98 Q N 3.767 123.529 119.800 -0.063 0.000 2.241 98 Q HA 0.505 4.843 4.340 -0.004 0.000 0.262 98 Q C -2.343 173.644 176.000 -0.022 0.000 1.014 98 Q CA -2.275 53.509 55.803 -0.031 0.000 0.885 98 Q CB 0.727 29.451 28.738 -0.023 0.000 1.311 98 Q HN 0.462 nan 8.270 nan 0.000 0.461 99 P HA 0.033 nan 4.420 nan 0.000 0.268 99 P C -0.093 177.177 177.300 -0.051 0.000 1.208 99 P CA 0.130 63.217 63.100 -0.022 0.000 0.777 99 P CB 0.777 32.473 31.700 -0.007 0.000 0.875 100 K N 0.997 121.343 120.400 -0.091 0.000 2.066 100 K HA 0.357 4.675 4.320 -0.004 0.000 0.261 100 K C -0.076 176.471 176.600 -0.088 0.000 0.992 100 K CA -0.461 55.754 56.287 -0.119 0.000 1.309 100 K CB -0.448 31.909 32.500 -0.239 0.000 2.459 100 K HN 0.302 nan 8.250 nan 0.000 0.942 101 D N 1.553 121.879 120.400 -0.122 0.000 2.357 101 D HA 0.127 4.765 4.640 -0.004 0.000 0.242 101 D C 0.213 176.580 176.300 0.111 0.000 1.153 101 D CA 0.207 54.194 54.000 -0.022 0.000 0.918 101 D CB 0.638 41.363 40.800 -0.125 0.000 1.181 101 D HN 0.127 nan 8.370 nan 0.000 0.435 102 K N 0.151 120.631 120.400 0.134 0.000 2.440 102 K HA 0.504 4.821 4.320 -0.004 0.000 0.252 102 K C 1.235 177.938 176.600 0.173 0.000 1.044 102 K CA -0.609 55.751 56.287 0.122 0.000 0.962 102 K CB -0.084 32.464 32.500 0.080 0.000 1.269 102 K HN 0.480 nan 8.250 nan 0.000 0.505 103 G N 0.361 109.226 108.800 0.108 0.000 2.684 103 G HA2 -0.416 3.542 3.960 -0.004 0.000 0.332 103 G HA3 -0.416 3.542 3.960 -0.004 0.000 0.332 103 G C 1.118 176.079 174.900 0.102 0.000 1.306 103 G CA 0.641 45.796 45.100 0.092 0.000 1.002 103 G HN 0.756 nan 8.290 nan 0.000 0.545 104 G N -0.990 107.857 108.800 0.079 0.000 2.532 104 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.222 104 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.222 104 G C 1.466 176.348 174.900 -0.029 0.000 1.102 104 G CA 1.556 46.695 45.100 0.065 0.000 0.742 104 G HN 0.470 nan 8.290 nan 0.000 0.577 105 F N -0.133 119.910 119.950 0.155 0.000 2.811 105 F HA 0.345 4.869 4.527 -0.004 0.000 0.301 105 F C 1.544 177.370 175.800 0.042 0.000 1.151 105 F CA -0.232 57.810 58.000 0.070 0.000 1.412 105 F CB 0.023 39.038 39.000 0.023 0.000 1.113 105 F HN -0.064 nan 8.300 nan 0.000 0.579 106 L N -0.061 121.258 121.223 0.161 0.000 4.312 106 L HA -0.373 3.965 4.340 -0.004 0.000 0.427 106 L C 1.591 178.470 176.870 0.015 0.000 1.149 106 L CA 0.558 55.445 54.840 0.078 0.000 0.978 106 L CB -2.166 39.941 42.059 0.080 0.000 1.963 106 L HN 0.474 nan 8.230 nan 0.000 0.970 107 G N -1.166 107.651 108.800 0.028 0.000 2.205 107 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.261 107 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.261 107 G C 0.643 175.444 174.900 -0.165 0.000 0.980 107 G CA 0.582 45.654 45.100 -0.046 0.000 0.632 107 G HN 0.379 nan 8.290 nan 0.000 0.533 108 L N -1.442 119.611 121.223 -0.283 0.000 2.408 108 L HA 0.476 4.814 4.340 -0.004 0.000 0.215 108 L C 1.019 177.160 176.870 -1.215 0.000 1.081 108 L CA 0.298 54.700 54.840 -0.730 0.000 0.840 108 L CB 0.021 41.518 42.059 -0.936 0.000 1.002 108 L HN 0.181 nan 8.230 nan 0.000 0.468 109 F N -1.622 118.121 119.950 -0.346 0.000 2.639 109 F HA 0.334 4.859 4.527 -0.004 0.000 0.339 109 F C 0.775 176.100 175.800 -0.792 0.000 1.071 109 F CA -0.817 56.743 58.000 -0.732 0.000 0.994 109 F CB 0.811 39.509 39.000 -0.504 0.000 1.341 109 F HN -0.351 nan 8.300 nan 0.000 0.498 110 D N -0.897 119.137 120.400 -0.609 0.000 2.531 110 D HA 0.199 4.837 4.640 -0.004 0.000 0.263 110 D C 1.647 177.540 176.300 -0.678 0.000 1.057 110 D CA 1.384 55.045 54.000 -0.565 0.000 0.909 110 D CB 0.823 41.674 40.800 0.084 0.000 1.236 110 D HN 0.766 nan 8.370 nan 0.000 0.494 111 G N 0.719 109.404 108.800 -0.191 0.000 2.176 111 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.253 111 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.253 111 G C 0.607 175.557 174.900 0.084 0.000 0.979 111 G CA 0.960 46.103 45.100 0.072 0.000 0.641 111 G HN 0.567 nan 8.290 nan 0.000 0.530 112 S N -0.716 115.037 115.700 0.087 0.000 2.666 112 S HA 0.636 5.104 4.470 -0.004 0.000 0.279 112 S C 0.588 175.206 174.600 0.030 0.000 1.149 112 S CA -0.185 58.045 58.200 0.050 0.000 1.020 112 S CB 1.134 64.351 63.200 0.029 0.000 1.127 112 S HN 0.129 nan 8.310 nan 0.000 0.537 113 N N 0.683 119.348 118.700 -0.058 0.000 2.467 113 N HA 0.261 4.999 4.740 -0.004 0.000 0.278 113 N C -0.903 174.444 175.510 -0.272 0.000 1.306 113 N CA -0.081 52.892 53.050 -0.129 0.000 0.905 113 N CB 0.703 39.146 38.487 -0.074 0.000 1.236 113 N HN 0.425 nan 8.380 nan 0.000 0.509 114 S N 0.697 116.130 115.700 -0.446 0.000 2.565 114 S HA 0.111 4.579 4.470 -0.004 0.000 0.274 114 S C 0.405 174.403 174.600 -1.003 0.000 1.309 114 S CA -0.627 57.228 58.200 -0.575 0.000 1.043 114 S CB 1.438 64.355 63.200 -0.472 0.000 0.939 114 S HN 0.341 nan 8.310 nan 0.000 0.504 115 N N 0.891 119.197 118.700 -0.657 0.000 2.442 115 N HA 0.137 4.875 4.740 -0.004 0.000 0.265 115 N C -0.400 174.704 175.510 -0.677 0.000 1.138 115 N CA -0.321 52.333 53.050 -0.660 0.000 0.956 115 N CB 0.194 38.315 38.487 -0.609 0.000 1.067 115 N HN 0.508 nan 8.380 nan 0.000 0.474 116 F N 1.681 121.547 119.950 -0.140 0.000 2.776 116 F HA 0.179 4.704 4.527 -0.004 0.000 0.300 116 F C 0.553 176.375 175.800 0.038 0.000 1.116 116 F CA -0.283 57.703 58.000 -0.024 0.000 1.375 116 F CB -0.526 38.520 39.000 0.075 0.000 1.109 116 F HN 0.625 nan 8.300 nan 0.000 0.585 117 H N -0.139 119.051 119.070 0.200 0.000 2.626 117 H HA -0.165 4.389 4.556 -0.004 0.000 0.317 117 H C -0.368 175.048 175.328 0.146 0.000 1.140 117 H CA 0.639 56.772 56.048 0.142 0.000 1.134 117 H CB -1.968 27.852 29.762 0.096 0.000 1.486 117 H HN 0.110 nan 8.280 nan 0.000 0.417 118 T N 0.129 114.852 114.554 0.281 0.000 2.887 118 T HA 0.662 5.010 4.350 -0.004 0.000 0.288 118 T C -0.128 174.712 174.700 0.233 0.000 1.021 118 T CA -0.715 61.501 62.100 0.194 0.000 1.000 118 T CB 2.629 71.542 68.868 0.075 0.000 1.034 118 T HN 0.057 nan 8.240 nan 0.000 0.467 119 V N 1.538 121.550 119.914 0.164 0.000 2.686 119 V HA 0.909 5.026 4.120 -0.004 0.000 0.306 119 V C -0.590 175.607 176.094 0.171 0.000 1.065 119 V CA -0.649 61.762 62.300 0.184 0.000 0.894 119 V CB 1.655 33.569 31.823 0.152 0.000 1.004 119 V HN 1.175 nan 8.190 nan 0.000 0.424 120 A N 3.721 126.671 122.820 0.216 0.000 2.606 120 A HA 0.917 5.234 4.320 -0.004 0.000 0.293 120 A C -1.689 176.027 177.584 0.221 0.000 1.082 120 A CA -0.577 51.584 52.037 0.207 0.000 0.685 120 A CB 2.208 21.309 19.000 0.168 0.000 1.284 120 A HN 0.705 nan 8.150 nan 0.000 0.408 121 V N 2.209 122.278 119.914 0.258 0.000 2.378 121 V HA 0.443 4.560 4.120 -0.004 0.000 0.288 121 V C -0.135 175.960 176.094 0.001 0.000 1.016 121 V CA -0.362 62.013 62.300 0.126 0.000 0.840 121 V CB 1.239 33.186 31.823 0.206 0.000 0.994 121 V HN 1.009 nan 8.190 nan 0.000 0.431 122 E N 4.054 124.142 120.200 -0.187 0.000 2.227 122 E HA 0.678 5.026 4.350 -0.004 0.000 0.268 122 E C -1.593 174.604 176.600 -0.671 0.000 0.990 122 E CA -0.744 55.532 56.400 -0.208 0.000 0.856 122 E CB 1.841 31.519 29.700 -0.037 0.000 1.159 122 E HN 0.410 nan 8.360 nan 0.000 0.401 123 F N 1.225 121.114 119.950 -0.101 0.000 2.564 123 F HA 0.207 4.732 4.527 -0.004 0.000 0.368 123 F C -0.339 175.469 175.800 0.013 0.000 1.127 123 F CA -0.952 56.916 58.000 -0.221 0.000 1.170 123 F CB 1.187 39.914 39.000 -0.455 0.000 1.397 123 F HN 0.420 nan 8.300 nan 0.000 0.493 124 D N 1.649 122.048 120.400 -0.000 0.000 2.317 124 D HA 0.129 4.767 4.640 -0.004 0.000 0.252 124 D C 0.992 177.296 176.300 0.006 0.000 1.174 124 D CA 0.222 54.161 54.000 -0.102 0.000 0.866 124 D CB 1.428 41.885 40.800 -0.572 0.000 1.127 124 D HN 0.555 nan 8.370 nan 0.000 0.467 125 T N 1.100 115.650 114.554 -0.006 0.000 3.054 125 T HA 0.258 4.606 4.350 -0.004 0.000 0.255 125 T C 0.412 175.027 174.700 -0.141 0.000 1.035 125 T CA -0.474 61.521 62.100 -0.175 0.000 0.941 125 T CB 0.270 68.941 68.868 -0.327 0.000 1.026 125 T HN 0.184 nan 8.240 nan 0.000 0.533 126 L N 1.221 122.429 121.223 -0.026 0.000 2.464 126 L HA 0.560 4.897 4.340 -0.004 0.000 0.266 126 L C -1.388 175.544 176.870 0.103 0.000 0.965 126 L CA -1.473 53.376 54.840 0.016 0.000 0.833 126 L CB 1.844 43.893 42.059 -0.017 0.000 1.296 126 L HN 0.241 nan 8.230 nan 0.000 0.405 127 Y N 4.020 124.308 120.300 -0.020 0.000 2.442 127 Y HA 0.358 4.905 4.550 -0.004 0.000 0.330 127 Y C -0.500 175.309 175.900 -0.153 0.000 1.129 127 Y CA -0.135 57.941 58.100 -0.040 0.000 1.365 127 Y CB 0.451 38.879 38.460 -0.054 0.000 1.233 127 Y HN 0.717 nan 8.280 nan 0.000 0.529 128 N N 6.004 124.221 118.700 -0.805 0.000 2.569 128 N HA 0.186 4.923 4.740 -0.004 0.000 0.254 128 N C 0.466 175.114 175.510 -1.437 0.000 1.004 128 N CA -0.690 51.714 53.050 -1.077 0.000 0.904 128 N CB 1.543 39.261 38.487 -1.282 0.000 1.165 128 N HN 0.540 nan 8.380 nan 0.000 0.513 129 K N 1.329 120.905 120.400 -1.373 0.000 2.090 129 K HA -0.289 4.029 4.320 -0.004 0.000 0.218 129 K C 0.396 176.621 176.600 -0.625 0.000 1.055 129 K CA 2.114 57.824 56.287 -0.962 0.000 0.941 129 K CB -0.089 32.133 32.500 -0.464 0.000 0.722 129 K HN 0.563 nan 8.250 nan 0.000 0.458 130 D N -2.271 117.726 120.400 -0.672 0.000 2.221 130 D HA -0.151 4.487 4.640 -0.004 0.000 0.204 130 D C 1.226 177.421 176.300 -0.175 0.000 0.982 130 D CA 1.590 55.353 54.000 -0.396 0.000 0.857 130 D CB -0.029 40.575 40.800 -0.327 0.000 0.934 130 D HN 0.694 nan 8.370 nan 0.000 0.475 131 W N -1.780 119.428 121.300 -0.153 0.000 1.425 131 W HA 0.373 5.031 4.660 -0.004 0.000 0.185 131 W C -0.856 175.604 176.519 -0.099 0.000 0.771 131 W CA -0.504 56.778 57.345 -0.105 0.000 0.826 131 W CB -0.036 29.360 29.460 -0.107 0.000 0.831 131 W HN -0.392 nan 8.180 nan 0.000 0.503 132 D N 3.888 124.175 120.400 -0.189 0.000 2.283 132 D HA 0.327 4.965 4.640 -0.004 0.000 0.248 132 D C -1.849 174.516 176.300 0.108 0.000 1.072 132 D CA -1.612 52.401 54.000 0.021 0.000 0.929 132 D CB 1.378 42.183 40.800 0.008 0.000 1.182 132 D HN -0.206 nan 8.370 nan 0.000 0.433 133 P HA 0.107 nan 4.420 nan 0.000 0.275 133 P C 0.503 177.842 177.300 0.065 0.000 1.266 133 P CA -0.301 62.785 63.100 -0.023 0.000 0.793 133 P CB 0.612 32.202 31.700 -0.184 0.000 1.074 134 T N -1.192 113.285 114.554 -0.129 0.000 2.821 134 T HA -0.056 4.292 4.350 -0.004 0.000 0.267 134 T C 0.653 175.221 174.700 -0.219 0.000 1.046 134 T CA 1.372 63.210 62.100 -0.436 0.000 1.139 134 T CB -0.174 68.463 68.868 -0.384 0.000 0.871 134 T HN 0.465 nan 8.240 nan 0.000 0.454 135 E N 0.666 120.845 120.200 -0.034 0.000 2.227 135 E HA 0.376 4.723 4.350 -0.004 0.000 0.268 135 E C -0.309 176.444 176.600 0.255 0.000 0.990 135 E CA -0.769 55.665 56.400 0.058 0.000 0.856 135 E CB 1.120 30.848 29.700 0.047 0.000 1.159 135 E HN 0.144 nan 8.360 nan 0.000 0.401 136 R N 2.322 122.922 120.500 0.166 0.000 2.538 136 R HA 0.027 4.365 4.340 -0.004 0.000 0.282 136 R C 0.047 176.545 176.300 0.329 0.000 1.009 136 R CA 0.503 56.700 56.100 0.162 0.000 1.063 136 R CB -0.018 30.192 30.300 -0.150 0.000 0.945 136 R HN 0.556 nan 8.270 nan 0.000 0.414 137 H N 1.083 120.342 119.070 0.315 0.000 2.949 137 H HA 0.460 5.013 4.556 -0.004 0.000 0.356 137 H C -0.545 174.923 175.328 0.232 0.000 1.212 137 H CA -1.122 55.099 56.048 0.287 0.000 1.136 137 H CB 1.163 31.021 29.762 0.161 0.000 1.869 137 H HN 0.328 nan 8.280 nan 0.000 0.556 138 I N 0.585 121.215 120.570 0.100 0.000 2.412 138 I HA 0.558 4.725 4.170 -0.004 0.000 0.296 138 I C 0.324 176.402 176.117 -0.064 0.000 0.987 138 I CA -0.453 60.692 61.300 -0.258 0.000 1.180 138 I CB 1.988 39.819 38.000 -0.281 0.000 1.340 138 I HN 0.803 nan 8.210 nan 0.000 0.455 139 G N 6.027 114.749 108.800 -0.131 0.000 2.706 139 G HA2 0.652 4.610 3.960 -0.004 0.000 0.297 139 G HA3 0.652 4.610 3.960 -0.004 0.000 0.297 139 G C -1.096 173.795 174.900 -0.015 0.000 1.403 139 G CA -0.565 44.547 45.100 0.019 0.000 0.954 139 G HN 0.454 nan 8.290 nan 0.000 0.500 140 I N 2.026 122.612 120.570 0.027 0.000 2.301 140 I HA 0.207 4.375 4.170 -0.004 0.000 0.292 140 I C -0.815 175.332 176.117 0.049 0.000 1.046 140 I CA -0.596 60.735 61.300 0.052 0.000 1.282 140 I CB 1.157 39.196 38.000 0.064 0.000 1.409 140 I HN 0.193 nan 8.210 nan 0.000 0.484 141 D N 6.507 126.947 120.400 0.068 0.000 2.193 141 D HA 0.372 5.010 4.640 -0.004 0.000 0.244 141 D C -0.417 175.930 176.300 0.080 0.000 1.064 141 D CA -0.185 53.830 54.000 0.026 0.000 0.845 141 D CB 2.541 43.371 40.800 0.050 0.000 1.148 141 D HN 0.072 nan 8.370 nan 0.000 0.464 142 V N 3.978 123.903 119.914 0.018 0.000 2.327 142 V HA 0.234 4.351 4.120 -0.004 0.000 0.272 142 V C 0.428 176.554 176.094 0.054 0.000 1.019 142 V CA -0.696 61.648 62.300 0.074 0.000 0.814 142 V CB 0.456 32.313 31.823 0.056 0.000 1.040 142 V HN 0.577 nan 8.190 nan 0.000 0.440 143 N N 1.505 120.313 118.700 0.179 0.000 2.948 143 N HA -0.169 4.569 4.740 -0.004 0.000 0.239 143 N C 0.005 175.535 175.510 0.033 0.000 0.954 143 N CA 1.595 54.814 53.050 0.281 0.000 0.941 143 N CB -0.591 37.987 38.487 0.152 0.000 1.101 143 N HN 0.800 nan 8.380 nan 0.000 0.579 144 S N -0.647 114.690 115.700 -0.605 0.000 2.535 144 S HA 0.453 4.921 4.470 -0.004 0.000 0.272 144 S C 0.414 174.254 174.600 -1.268 0.000 1.149 144 S CA -0.605 57.087 58.200 -0.848 0.000 0.888 144 S CB 1.023 64.019 63.200 -0.341 0.000 1.110 144 S HN 0.079 nan 8.310 nan 0.000 0.463 145 I N 3.226 123.051 120.570 -1.242 0.000 3.164 145 I HA 0.184 4.352 4.170 -0.004 0.000 0.278 145 I C 1.135 176.793 176.117 -0.764 0.000 1.320 145 I CA 0.953 61.695 61.300 -0.929 0.000 1.422 145 I CB -0.356 37.093 38.000 -0.919 0.000 1.066 145 I HN 0.587 nan 8.210 nan 0.000 0.503 146 R N 0.897 121.045 120.500 -0.588 0.000 2.593 146 R HA 0.255 4.592 4.340 -0.004 0.000 0.282 146 R C -0.013 176.189 176.300 -0.162 0.000 1.300 146 R CA -0.168 55.763 56.100 -0.282 0.000 1.221 146 R CB 0.089 30.287 30.300 -0.170 0.000 1.157 146 R HN 0.288 nan 8.270 nan 0.000 0.555 147 S N 4.301 119.949 115.700 -0.086 0.000 2.593 147 S HA -0.092 4.376 4.470 -0.004 0.000 0.300 147 S C 1.482 176.071 174.600 -0.017 0.000 1.267 147 S CA -0.474 57.708 58.200 -0.030 0.000 1.065 147 S CB 0.642 63.869 63.200 0.045 0.000 0.807 147 S HN 0.539 nan 8.310 nan 0.000 0.499 148 I N 1.500 122.063 120.570 -0.012 0.000 2.756 148 I HA 0.073 4.241 4.170 -0.004 0.000 0.262 148 I C 1.013 177.140 176.117 0.016 0.000 1.225 148 I CA 1.468 62.769 61.300 0.001 0.000 1.472 148 I CB -0.903 37.103 38.000 0.009 0.000 1.094 148 I HN 0.765 nan 8.210 nan 0.000 0.454 149 K N -0.742 119.672 120.400 0.024 0.000 2.660 149 K HA 0.287 4.605 4.320 -0.004 0.000 0.285 149 K C -0.843 175.785 176.600 0.046 0.000 0.997 149 K CA -0.328 55.979 56.287 0.032 0.000 0.861 149 K CB 1.338 33.858 32.500 0.035 0.000 1.469 149 K HN 0.007 nan 8.250 nan 0.000 0.395 150 T N -1.859 112.727 114.554 0.054 0.000 2.731 150 T HA 0.623 4.971 4.350 -0.004 0.000 0.300 150 T C -1.254 173.507 174.700 0.102 0.000 1.283 150 T CA -0.596 61.556 62.100 0.086 0.000 1.005 150 T CB 1.895 70.814 68.868 0.086 0.000 1.420 150 T HN 0.491 nan 8.240 nan 0.000 0.503 151 T N 0.050 114.695 114.554 0.151 0.000 3.012 151 T HA 0.487 4.835 4.350 -0.004 0.000 0.330 151 T C -1.150 173.692 174.700 0.237 0.000 1.321 151 T CA -0.738 61.467 62.100 0.175 0.000 1.067 151 T CB 1.756 70.731 68.868 0.179 0.000 1.235 151 T HN 0.932 nan 8.240 nan 0.000 0.479 152 R N 2.408 123.050 120.500 0.237 0.000 2.570 152 R HA 0.253 4.591 4.340 -0.004 0.000 0.277 152 R C -1.311 175.161 176.300 0.286 0.000 1.039 152 R CA -0.159 56.092 56.100 0.252 0.000 1.065 152 R CB 0.375 30.803 30.300 0.212 0.000 0.964 152 R HN 0.591 nan 8.270 nan 0.000 0.428 153 W N 5.922 127.184 121.300 -0.064 0.000 2.619 153 W HA 0.290 4.948 4.660 -0.004 0.000 0.327 153 W C -1.540 174.840 176.519 -0.233 0.000 1.027 153 W CA -1.384 55.685 57.345 -0.459 0.000 1.233 153 W CB 1.344 30.648 29.460 -0.261 0.000 1.370 153 W HN 0.563 nan 8.180 nan 0.000 0.453 154 D N 6.816 127.007 120.400 -0.348 0.000 2.522 154 D HA 0.029 4.667 4.640 -0.004 0.000 0.218 154 D C -0.168 175.933 176.300 -0.332 0.000 1.149 154 D CA -0.174 53.736 54.000 -0.148 0.000 0.981 154 D CB -0.260 40.680 40.800 0.233 0.000 1.041 154 D HN 0.292 nan 8.370 nan 0.000 0.518 155 F N 2.263 121.631 119.950 -0.970 0.000 2.593 155 F HA -0.024 4.501 4.527 -0.004 0.000 0.393 155 F C -0.418 175.168 175.800 -0.357 0.000 1.037 155 F CA -0.029 57.463 58.000 -0.846 0.000 1.195 155 F CB 0.462 38.892 39.000 -0.950 0.000 1.034 155 F HN -0.052 nan 8.300 nan 0.000 0.552 156 V N 7.743 127.105 119.914 -0.921 0.000 2.370 156 V HA 0.149 4.266 4.120 -0.004 0.000 0.283 156 V C 0.106 175.507 176.094 -1.156 0.000 1.023 156 V CA -1.090 60.627 62.300 -0.971 0.000 0.857 156 V CB 1.332 32.508 31.823 -1.078 0.000 0.985 156 V HN 0.828 nan 8.190 nan 0.000 0.443 157 N N 3.550 121.672 118.700 -0.963 0.000 2.497 157 N HA 0.289 5.027 4.740 -0.004 0.000 0.268 157 N C 1.188 176.547 175.510 -0.252 0.000 1.171 157 N CA 0.857 53.542 53.050 -0.609 0.000 0.948 157 N CB 0.750 39.121 38.487 -0.193 0.000 1.069 157 N HN 1.034 nan 8.380 nan 0.000 0.460 158 G N 1.713 110.460 108.800 -0.088 0.000 2.184 158 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.264 158 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.264 158 G C -0.169 174.730 174.900 -0.002 0.000 0.975 158 G CA 0.121 45.217 45.100 -0.007 0.000 0.642 158 G HN 0.607 nan 8.290 nan 0.000 0.536 159 E N 0.642 120.828 120.200 -0.023 0.000 2.283 159 E HA 0.400 4.747 4.350 -0.004 0.000 0.271 159 E C 0.154 176.838 176.600 0.139 0.000 1.031 159 E CA -0.900 55.526 56.400 0.043 0.000 0.868 159 E CB 0.488 30.177 29.700 -0.019 0.000 1.094 159 E HN 0.223 nan 8.360 nan 0.000 0.401 160 N N 0.493 119.244 118.700 0.085 0.000 2.497 160 N HA 0.299 5.037 4.740 -0.004 0.000 0.271 160 N C -0.798 174.628 175.510 -0.140 0.000 1.142 160 N CA -0.084 52.947 53.050 -0.032 0.000 0.965 160 N CB 1.070 39.540 38.487 -0.028 0.000 1.077 160 N HN 0.404 nan 8.380 nan 0.000 0.462 161 A N 2.125 124.625 122.820 -0.532 0.000 2.317 161 A HA 0.429 4.747 4.320 -0.004 0.000 0.327 161 A C -0.210 176.930 177.584 -0.740 0.000 1.178 161 A CA -0.646 50.858 52.037 -0.888 0.000 0.817 161 A CB 0.694 18.778 19.000 -1.527 0.000 1.189 161 A HN 0.632 nan 8.150 nan 0.000 0.489 162 E N 1.647 121.542 120.200 -0.509 0.000 2.102 162 E HA 0.436 4.783 4.350 -0.004 0.000 0.263 162 E C -0.980 175.398 176.600 -0.369 0.000 0.894 162 E CA -0.389 55.796 56.400 -0.357 0.000 0.746 162 E CB 1.665 31.246 29.700 -0.198 0.000 1.129 162 E HN 0.446 nan 8.360 nan 0.000 0.416 163 V N 3.764 123.376 119.914 -0.505 0.000 2.644 163 V HA 0.396 4.513 4.120 -0.004 0.000 0.295 163 V C -0.436 175.415 176.094 -0.406 0.000 1.053 163 V CA -0.755 61.229 62.300 -0.526 0.000 0.987 163 V CB 1.474 32.713 31.823 -0.973 0.000 1.006 163 V HN 0.459 nan 8.190 nan 0.000 0.472 164 L N 5.727 126.818 121.223 -0.221 0.000 2.541 164 L HA 0.633 4.970 4.340 -0.004 0.000 0.266 164 L C -1.050 175.788 176.870 -0.054 0.000 0.966 164 L CA 0.213 54.980 54.840 -0.122 0.000 0.871 164 L CB 1.291 43.302 42.059 -0.079 0.000 1.232 164 L HN 0.548 nan 8.230 nan 0.000 0.408 165 I N 3.986 124.542 120.570 -0.022 0.000 2.433 165 I HA 0.678 4.846 4.170 -0.004 0.000 0.292 165 I C -0.232 175.893 176.117 0.013 0.000 1.001 165 I CA -0.458 60.860 61.300 0.031 0.000 1.119 165 I CB 2.295 40.343 38.000 0.079 0.000 1.289 165 I HN 0.726 nan 8.210 nan 0.000 0.438 166 T N 2.098 116.625 114.554 -0.044 0.000 2.909 166 T HA 0.536 4.884 4.350 -0.004 0.000 0.299 166 T C -1.344 173.203 174.700 -0.254 0.000 1.073 166 T CA -0.770 61.236 62.100 -0.157 0.000 0.999 166 T CB 1.954 70.746 68.868 -0.127 0.000 1.098 166 T HN 0.430 nan 8.240 nan 0.000 0.477 167 Y N 1.784 121.679 120.300 -0.674 0.000 2.361 167 Y HA 0.571 5.119 4.550 -0.003 0.000 0.337 167 Y C -1.337 174.335 175.900 -0.380 0.000 0.965 167 Y CA -1.003 56.719 58.100 -0.630 0.000 1.091 167 Y CB 1.885 39.661 38.460 -1.140 0.000 1.182 167 Y HN 0.852 nan 8.280 nan 0.000 0.450 168 D N 3.314 123.197 120.400 -0.861 0.000 2.414 168 D HA 0.240 4.878 4.640 -0.004 0.000 0.232 168 D C 0.268 176.159 176.300 -0.683 0.000 1.070 168 D CA -0.068 53.594 54.000 -0.563 0.000 0.839 168 D CB 1.889 42.479 40.800 -0.351 0.000 1.079 168 D HN 0.666 nan 8.370 nan 0.000 0.521 169 S N 1.928 117.419 115.700 -0.347 0.000 2.374 169 S HA -0.229 4.238 4.470 -0.004 0.000 0.227 169 S C 1.990 176.520 174.600 -0.117 0.000 1.037 169 S CA 1.844 59.973 58.200 -0.117 0.000 1.024 169 S CB -0.174 63.053 63.200 0.046 0.000 0.861 169 S HN 0.726 nan 8.310 nan 0.000 0.456 170 S N 1.805 117.433 115.700 -0.121 0.000 2.348 170 S HA -0.143 4.324 4.470 -0.004 0.000 0.221 170 S C 2.013 176.550 174.600 -0.103 0.000 1.033 170 S CA 1.657 59.806 58.200 -0.086 0.000 1.010 170 S CB -1.244 61.912 63.200 -0.073 0.000 0.891 170 S HN 0.707 nan 8.310 nan 0.000 0.442 171 T N -1.177 113.284 114.554 -0.154 0.000 3.107 171 T HA 0.235 4.583 4.350 -0.004 0.000 0.249 171 T C 0.644 175.241 174.700 -0.172 0.000 1.096 171 T CA 0.260 62.275 62.100 -0.141 0.000 1.012 171 T CB -0.739 68.044 68.868 -0.142 0.000 0.977 171 T HN 0.481 nan 8.240 nan 0.000 0.527 172 N N 0.828 119.365 118.700 -0.272 0.000 2.678 172 N HA -0.132 4.606 4.740 -0.004 0.000 0.250 172 N C -0.441 174.920 175.510 -0.248 0.000 1.136 172 N CA 0.336 53.229 53.050 -0.261 0.000 0.757 172 N CB -1.358 37.123 38.487 -0.010 0.000 1.135 172 N HN 0.512 nan 8.380 nan 0.000 0.565 173 L N 1.592 122.614 121.223 -0.336 0.000 2.361 173 L HA 0.208 4.546 4.340 -0.004 0.000 0.278 173 L C 0.050 176.823 176.870 -0.161 0.000 1.113 173 L CA -0.220 54.508 54.840 -0.187 0.000 0.849 173 L CB 0.691 42.653 42.059 -0.162 0.000 1.155 173 L HN 0.035 nan 8.230 nan 0.000 0.452 174 L N 6.466 127.710 121.223 0.036 0.000 2.296 174 L HA 0.507 4.845 4.340 -0.004 0.000 0.286 174 L C -0.710 176.187 176.870 0.045 0.000 1.023 174 L CA -0.300 54.613 54.840 0.122 0.000 0.812 174 L CB 1.685 43.884 42.059 0.232 0.000 1.223 174 L HN 0.224 nan 8.230 nan 0.000 0.421 175 V N 5.176 125.100 119.914 0.016 0.000 2.447 175 V HA 0.799 4.917 4.120 -0.004 0.000 0.292 175 V C -0.040 176.068 176.094 0.024 0.000 1.021 175 V CA -0.520 61.786 62.300 0.010 0.000 0.850 175 V CB 1.193 33.003 31.823 -0.021 0.000 1.005 175 V HN 0.985 nan 8.190 nan 0.000 0.426 176 A N 3.976 126.820 122.820 0.041 0.000 2.317 176 A HA 0.971 5.288 4.320 -0.004 0.000 0.327 176 A C 0.091 177.706 177.584 0.051 0.000 1.178 176 A CA -0.302 51.767 52.037 0.052 0.000 0.817 176 A CB 1.449 20.484 19.000 0.058 0.000 1.189 176 A HN 1.097 nan 8.150 nan 0.000 0.489 177 S N 1.310 117.039 115.700 0.048 0.000 2.627 177 S HA 0.851 5.319 4.470 -0.004 0.000 0.283 177 S C -0.953 173.676 174.600 0.049 0.000 1.127 177 S CA -0.683 57.551 58.200 0.057 0.000 0.863 177 S CB 1.477 64.689 63.200 0.020 0.000 1.121 177 S HN 1.497 nan 8.310 nan 0.000 0.479 178 L N 1.516 122.792 121.223 0.089 0.000 2.505 178 L HA 0.864 5.202 4.340 -0.004 0.000 0.259 178 L C -1.675 175.234 176.870 0.065 0.000 0.952 178 L CA -0.751 54.099 54.840 0.016 0.000 0.840 178 L CB 1.920 43.986 42.059 0.011 0.000 1.358 178 L HN 1.032 nan 8.230 nan 0.000 0.409 179 V N 0.898 120.755 119.914 -0.095 0.000 2.971 179 V HA 0.565 4.683 4.120 -0.004 0.000 0.309 179 V C -1.940 174.082 176.094 -0.121 0.000 1.130 179 V CA -0.498 61.780 62.300 -0.036 0.000 0.964 179 V CB 1.994 33.796 31.823 -0.035 0.000 1.029 179 V HN 0.679 nan 8.190 nan 0.000 0.427 180 Y N 4.474 124.823 120.300 0.081 0.000 2.491 180 Y HA 0.507 5.054 4.550 -0.004 0.000 0.334 180 Y C -1.867 174.035 175.900 0.004 0.000 0.969 180 Y CA -2.000 56.124 58.100 0.040 0.000 1.241 180 Y CB 1.877 40.391 38.460 0.090 0.000 1.105 180 Y HN 0.517 nan 8.280 nan 0.000 0.503 181 P HA -0.210 nan 4.420 nan 0.000 0.218 181 P C 1.426 178.762 177.300 0.059 0.000 1.146 181 P CA 1.992 65.124 63.100 0.053 0.000 0.813 181 P CB 0.332 32.045 31.700 0.022 0.000 0.778 182 S N -1.292 114.457 115.700 0.081 0.000 2.387 182 S HA -0.121 4.347 4.470 -0.004 0.000 0.226 182 S C 1.798 176.415 174.600 0.029 0.000 1.026 182 S CA 0.767 58.993 58.200 0.043 0.000 0.972 182 S CB -0.926 62.292 63.200 0.029 0.000 0.814 182 S HN 0.098 nan 8.310 nan 0.000 0.477 183 Q N 0.988 120.820 119.800 0.053 0.000 2.376 183 Q HA 0.248 4.585 4.340 -0.004 0.000 0.206 183 Q C 0.081 176.106 176.000 0.041 0.000 0.921 183 Q CA 0.380 56.197 55.803 0.024 0.000 0.911 183 Q CB -0.278 28.459 28.738 -0.003 0.000 1.032 183 Q HN 0.744 nan 8.270 nan 0.000 0.510 184 K N 0.732 121.171 120.400 0.065 0.000 3.339 184 K HA -0.127 4.190 4.320 -0.004 0.000 0.299 184 K C -0.041 176.567 176.600 0.014 0.000 1.270 184 K CA 0.879 57.185 56.287 0.033 0.000 0.875 184 K CB -2.480 30.025 32.500 0.008 0.000 1.298 184 K HN 0.498 nan 8.250 nan 0.000 0.485 185 T N -1.423 113.168 114.554 0.062 0.000 2.902 185 T HA 0.670 5.018 4.350 -0.004 0.000 0.280 185 T C 0.144 174.754 174.700 -0.150 0.000 0.992 185 T CA -0.076 61.998 62.100 -0.045 0.000 1.015 185 T CB 1.991 70.914 68.868 0.091 0.000 1.044 185 T HN 0.264 nan 8.240 nan 0.000 0.520 186 S N 0.213 115.591 115.700 -0.536 0.000 2.550 186 S HA 0.773 5.241 4.470 -0.004 0.000 0.270 186 S C -1.655 172.433 174.600 -0.853 0.000 1.145 186 S CA -1.046 56.883 58.200 -0.452 0.000 0.852 186 S CB 0.966 64.051 63.200 -0.191 0.000 1.119 186 S HN 0.703 nan 8.310 nan 0.000 0.465 187 F N 0.712 120.717 119.950 0.091 0.000 2.608 187 F HA 0.748 5.274 4.527 -0.003 0.000 0.309 187 F C -0.511 175.322 175.800 0.056 0.000 1.103 187 F CA -0.876 57.187 58.000 0.104 0.000 0.954 187 F CB 1.675 40.777 39.000 0.171 0.000 1.267 187 F HN 0.761 nan 8.300 nan 0.000 0.444 188 I N 2.216 122.915 120.570 0.215 0.000 2.894 188 I HA 0.856 5.023 4.170 -0.004 0.000 0.302 188 I C -1.760 174.421 176.117 0.107 0.000 1.188 188 I CA -0.872 60.501 61.300 0.123 0.000 1.014 188 I CB 2.140 40.180 38.000 0.065 0.000 1.242 188 I HN 0.423 nan 8.210 nan 0.000 0.430 189 V N 4.011 123.968 119.914 0.073 0.000 2.971 189 V HA 0.767 4.884 4.120 -0.004 0.000 0.309 189 V C -0.995 175.125 176.094 0.043 0.000 1.130 189 V CA -0.561 61.775 62.300 0.060 0.000 0.964 189 V CB 1.936 33.789 31.823 0.049 0.000 1.029 189 V HN 0.831 nan 8.190 nan 0.000 0.427 190 S N 0.828 116.550 115.700 0.038 0.000 2.543 190 S HA 0.832 5.300 4.470 -0.004 0.000 0.273 190 S C -1.525 173.093 174.600 0.029 0.000 1.152 190 S CA -0.654 57.563 58.200 0.028 0.000 0.910 190 S CB 2.443 65.650 63.200 0.012 0.000 1.105 190 S HN 0.850 nan 8.310 nan 0.000 0.465 191 D N 0.693 121.114 120.400 0.035 0.000 2.615 191 D HA 0.622 5.260 4.640 -0.004 0.000 0.267 191 D C -0.985 175.342 176.300 0.044 0.000 1.236 191 D CA -0.119 53.902 54.000 0.036 0.000 0.839 191 D CB 2.249 43.074 40.800 0.043 0.000 1.380 191 D HN 0.761 nan 8.370 nan 0.000 0.433 192 T N -1.008 113.570 114.554 0.039 0.000 2.845 192 T HA 0.689 5.037 4.350 -0.004 0.000 0.288 192 T C -0.175 174.579 174.700 0.089 0.000 0.980 192 T CA -0.535 61.596 62.100 0.051 0.000 1.071 192 T CB 0.968 69.849 68.868 0.021 0.000 0.941 192 T HN 0.129 nan 8.240 nan 0.000 0.487 193 V N 2.350 122.363 119.914 0.165 0.000 2.789 193 V HA 0.473 4.591 4.120 -0.004 0.000 0.311 193 V C -0.826 175.379 176.094 0.184 0.000 1.073 193 V CA -0.947 61.447 62.300 0.156 0.000 0.921 193 V CB 2.084 34.007 31.823 0.165 0.000 1.009 193 V HN 1.020 nan 8.190 nan 0.000 0.426 194 D N 3.242 123.692 120.400 0.082 0.000 2.473 194 D HA 0.335 4.973 4.640 -0.004 0.000 0.226 194 D C 0.703 176.978 176.300 -0.042 0.000 1.089 194 D CA -0.422 53.602 54.000 0.041 0.000 0.883 194 D CB 1.390 42.182 40.800 -0.014 0.000 1.029 194 D HN 0.210 nan 8.370 nan 0.000 0.517 195 L N 3.716 124.897 121.223 -0.069 0.000 2.079 195 L HA -0.122 4.216 4.340 -0.004 0.000 0.210 195 L C 2.148 178.826 176.870 -0.319 0.000 1.081 195 L CA 1.514 56.260 54.840 -0.157 0.000 0.752 195 L CB -0.613 41.332 42.059 -0.191 0.000 0.896 195 L HN 0.481 nan 8.230 nan 0.000 0.433 196 K N -1.052 119.006 120.400 -0.570 0.000 2.152 196 K HA -0.130 4.187 4.320 -0.004 0.000 0.206 196 K C 2.138 178.354 176.600 -0.640 0.000 1.048 196 K CA 1.508 57.082 56.287 -1.188 0.000 0.933 196 K CB -0.182 31.654 32.500 -1.107 0.000 0.721 196 K HN 0.256 nan 8.250 nan 0.000 0.447 197 S N 0.558 116.072 115.700 -0.310 0.000 2.383 197 S HA -0.095 4.372 4.470 -0.004 0.000 0.227 197 S C 1.978 176.561 174.600 -0.029 0.000 1.026 197 S CA 1.256 59.374 58.200 -0.137 0.000 0.981 197 S CB 0.099 63.250 63.200 -0.081 0.000 0.818 197 S HN 0.267 nan 8.310 nan 0.000 0.472 198 V N 0.289 120.202 119.914 -0.002 0.000 3.085 198 V HA 0.402 4.519 4.120 -0.004 0.000 0.245 198 V C 0.158 176.386 176.094 0.225 0.000 1.114 198 V CA 0.266 62.632 62.300 0.110 0.000 1.108 198 V CB 0.006 31.882 31.823 0.087 0.000 0.798 198 V HN 0.259 nan 8.190 nan 0.000 0.471 199 L N 2.938 124.257 121.223 0.159 0.000 2.343 199 L HA 0.512 4.850 4.340 -0.004 0.000 0.275 199 L C -2.206 174.904 176.870 0.400 0.000 1.056 199 L CA -1.950 53.032 54.840 0.237 0.000 0.804 199 L CB 1.624 43.800 42.059 0.194 0.000 1.203 199 L HN 0.142 nan 8.230 nan 0.000 0.440 200 P HA 0.132 nan 4.420 nan 0.000 0.276 200 P C -0.156 177.245 177.300 0.168 0.000 1.252 200 P CA -0.429 62.795 63.100 0.207 0.000 0.802 200 P CB 0.966 32.674 31.700 0.012 0.000 1.035 201 E N 0.133 120.190 120.200 -0.238 0.000 2.130 201 E HA -0.161 4.187 4.350 -0.004 0.000 0.196 201 E C -0.176 176.102 176.600 -0.537 0.000 0.998 201 E CA 1.567 57.508 56.400 -0.764 0.000 0.806 201 E CB -0.097 29.118 29.700 -0.808 0.000 0.738 201 E HN 0.485 nan 8.360 nan 0.000 0.459 202 W N 0.239 121.445 121.300 -0.156 0.000 2.632 202 W HA 0.417 5.075 4.660 -0.003 0.000 0.328 202 W C -0.623 175.853 176.519 -0.072 0.000 1.044 202 W CA -0.779 56.510 57.345 -0.094 0.000 1.225 202 W CB 1.430 30.828 29.460 -0.103 0.000 1.396 202 W HN -0.276 nan 8.180 nan 0.000 0.499 203 V N -0.364 119.626 119.914 0.127 0.000 3.114 203 V HA 0.721 4.839 4.120 -0.004 0.000 0.308 203 V C -0.339 175.753 176.094 -0.003 0.000 1.168 203 V CA -1.133 61.183 62.300 0.027 0.000 1.015 203 V CB 1.503 33.315 31.823 -0.019 0.000 1.050 203 V HN 0.367 nan 8.190 nan 0.000 0.433 204 S N 0.872 116.512 115.700 -0.100 0.000 2.632 204 S HA 0.821 5.289 4.470 -0.004 0.000 0.271 204 S C -0.490 174.067 174.600 -0.072 0.000 1.260 204 S CA -0.487 57.642 58.200 -0.118 0.000 1.010 204 S CB 1.631 64.594 63.200 -0.395 0.000 0.965 204 S HN 0.868 nan 8.310 nan 0.000 0.534 205 V N 1.108 121.084 119.914 0.104 0.000 2.760 205 V HA 0.852 4.969 4.120 -0.004 0.000 0.309 205 V C 0.466 176.681 176.094 0.202 0.000 1.077 205 V CA 0.377 62.685 62.300 0.014 0.000 0.910 205 V CB 1.551 33.233 31.823 -0.234 0.000 1.008 205 V HN 1.103 nan 8.190 nan 0.000 0.424 206 G N 3.983 112.560 108.800 -0.373 0.000 2.552 206 G HA2 0.403 4.360 3.960 -0.004 0.000 0.137 206 G HA3 0.403 4.360 3.960 -0.004 0.000 0.137 206 G C -1.826 172.143 174.900 -1.552 0.000 1.135 206 G CA -0.356 44.187 45.100 -0.928 0.000 1.047 206 G HN 0.437 nan 8.290 nan 0.000 0.501 207 F N 0.078 119.527 119.950 -0.835 0.000 2.603 207 F HA 0.871 5.395 4.527 -0.004 0.000 0.317 207 F C 0.385 175.837 175.800 -0.579 0.000 1.066 207 F CA -0.774 56.834 58.000 -0.653 0.000 0.941 207 F CB 2.564 41.176 39.000 -0.647 0.000 1.291 207 F HN 0.518 nan 8.300 nan 0.000 0.472 208 S N 0.599 116.199 115.700 -0.166 0.000 2.541 208 S HA 0.931 5.399 4.470 -0.004 0.000 0.271 208 S C -1.531 173.015 174.600 -0.091 0.000 1.133 208 S CA -0.268 57.839 58.200 -0.155 0.000 0.876 208 S CB 1.567 64.683 63.200 -0.140 0.000 1.105 208 S HN 1.146 nan 8.310 nan 0.000 0.470 209 A N 1.846 124.616 122.820 -0.084 0.000 2.608 209 A HA 0.866 5.183 4.320 -0.004 0.000 0.292 209 A C -0.718 176.843 177.584 -0.038 0.000 1.066 209 A CA -0.461 51.540 52.037 -0.059 0.000 0.676 209 A CB 1.260 20.205 19.000 -0.092 0.000 1.277 209 A HN 1.242 nan 8.150 nan 0.000 0.413 210 T N -1.276 113.269 114.554 -0.015 0.000 2.868 210 T HA 0.826 5.174 4.350 -0.004 0.000 0.306 210 T C -0.209 174.493 174.700 0.003 0.000 1.224 210 T CA -0.059 62.041 62.100 0.001 0.000 1.012 210 T CB 1.336 70.220 68.868 0.027 0.000 1.221 210 T HN 1.700 nan 8.240 nan 0.000 0.499 211 T N -1.115 113.443 114.554 0.006 0.000 2.945 211 T HA 0.743 5.091 4.350 -0.004 0.000 0.286 211 T C 0.881 175.588 174.700 0.012 0.000 1.025 211 T CA -0.538 61.565 62.100 0.005 0.000 1.039 211 T CB 1.021 69.891 68.868 0.004 0.000 1.068 211 T HN 1.129 nan 8.240 nan 0.000 0.497 212 G N 0.312 109.115 108.800 0.005 0.000 2.474 212 G HA2 0.334 4.292 3.960 -0.004 0.000 0.233 212 G HA3 0.334 4.292 3.960 -0.004 0.000 0.233 212 G C 0.890 175.797 174.900 0.012 0.000 1.278 212 G CA -0.436 44.667 45.100 0.005 0.000 0.861 212 G HN 1.048 nan 8.290 nan 0.000 0.567 213 I N -1.363 119.217 120.570 0.016 0.000 3.684 213 I HA 0.225 4.393 4.170 -0.004 0.000 0.304 213 I C -0.243 175.881 176.117 0.013 0.000 1.278 213 I CA -0.438 60.874 61.300 0.020 0.000 1.272 213 I CB -0.284 37.736 38.000 0.032 0.000 1.029 213 I HN 0.074 nan 8.210 nan 0.000 0.458 214 N N 1.827 120.531 118.700 0.006 0.000 2.258 214 N HA 0.259 4.997 4.740 -0.004 0.000 0.299 214 N C 0.057 175.568 175.510 0.002 0.000 1.047 214 N CA -0.673 52.379 53.050 0.003 0.000 0.814 214 N CB 2.023 40.509 38.487 -0.001 0.000 1.413 214 N HN -0.006 nan 8.380 nan 0.000 0.478 215 K N 1.290 121.692 120.400 0.003 0.000 2.248 215 K HA -0.284 4.034 4.320 -0.004 0.000 0.216 215 K C 1.475 178.077 176.600 0.003 0.000 0.902 215 K CA 2.587 58.876 56.287 0.004 0.000 0.975 215 K CB -0.520 31.982 32.500 0.003 0.000 1.016 215 K HN 0.746 nan 8.250 nan 0.000 0.508 216 G N 0.256 109.057 108.800 0.002 0.000 3.026 216 G HA2 -0.058 3.899 3.960 -0.004 0.000 0.208 216 G HA3 -0.058 3.899 3.960 -0.004 0.000 0.208 216 G C -0.362 174.538 174.900 -0.001 0.000 1.169 216 G CA -0.039 45.062 45.100 0.002 0.000 0.788 216 G HN 0.383 nan 8.290 nan 0.000 0.533 217 N N 0.147 118.845 118.700 -0.003 0.000 2.706 217 N HA 0.470 5.208 4.740 -0.004 0.000 0.240 217 N C -0.966 174.540 175.510 -0.005 0.000 1.039 217 N CA -0.467 52.577 53.050 -0.009 0.000 0.888 217 N CB 2.247 40.725 38.487 -0.014 0.000 1.128 217 N HN 0.096 nan 8.380 nan 0.000 0.512 218 V N -0.765 119.148 119.914 -0.001 0.000 3.120 218 V HA 0.733 4.851 4.120 -0.004 0.000 0.303 218 V C -1.046 175.058 176.094 0.016 0.000 1.238 218 V CA -0.993 61.311 62.300 0.006 0.000 1.008 218 V CB 2.180 34.010 31.823 0.011 0.000 1.064 218 V HN 0.602 nan 8.190 nan 0.000 0.434 219 E N 0.748 120.962 120.200 0.024 0.000 2.430 219 E HA 0.637 4.984 4.350 -0.004 0.000 0.279 219 E C -1.026 175.604 176.600 0.050 0.000 1.003 219 E CA -0.639 55.794 56.400 0.055 0.000 0.801 219 E CB 2.125 31.860 29.700 0.059 0.000 1.313 219 E HN 1.017 nan 8.360 nan 0.000 0.459 220 T N -0.162 114.436 114.554 0.072 0.000 2.922 220 T HA 0.465 4.813 4.350 -0.004 0.000 0.285 220 T C -0.219 174.512 174.700 0.052 0.000 1.005 220 T CA -0.945 61.184 62.100 0.049 0.000 1.061 220 T CB 0.569 69.470 68.868 0.054 0.000 1.007 220 T HN 0.438 nan 8.240 nan 0.000 0.502 221 N N 2.714 121.415 118.700 0.002 0.000 2.682 221 N HA 0.285 5.023 4.740 -0.004 0.000 0.252 221 N C -1.617 173.840 175.510 -0.088 0.000 1.081 221 N CA -0.493 52.534 53.050 -0.038 0.000 0.844 221 N CB 1.393 39.831 38.487 -0.082 0.000 1.167 221 N HN 0.628 nan 8.380 nan 0.000 0.523 222 D N 0.858 121.236 120.400 -0.036 0.000 2.362 222 D HA 0.356 4.993 4.640 -0.004 0.000 0.247 222 D C -0.070 176.173 176.300 -0.095 0.000 1.050 222 D CA -0.337 53.612 54.000 -0.085 0.000 0.839 222 D CB 2.938 43.727 40.800 -0.019 0.000 1.283 222 D HN -0.032 nan 8.370 nan 0.000 0.477 223 V N 2.673 122.423 119.914 -0.275 0.000 2.435 223 V HA 0.259 4.377 4.120 -0.004 0.000 0.290 223 V C 1.209 177.247 176.094 -0.093 0.000 1.030 223 V CA -0.549 61.580 62.300 -0.285 0.000 0.881 223 V CB 1.752 33.114 31.823 -0.769 0.000 0.983 223 V HN 0.470 nan 8.190 nan 0.000 0.445 224 L N 2.967 124.290 121.223 0.167 0.000 2.556 224 L HA 0.340 4.678 4.340 -0.004 0.000 0.226 224 L C 0.681 177.873 176.870 0.537 0.000 1.089 224 L CA 0.404 55.431 54.840 0.312 0.000 0.864 224 L CB 0.522 42.692 42.059 0.185 0.000 1.067 224 L HN 0.826 nan 8.230 nan 0.000 0.477 225 S N -1.913 114.155 115.700 0.612 0.000 2.586 225 S HA 0.498 4.965 4.470 -0.004 0.000 0.277 225 S C -2.167 172.864 174.600 0.719 0.000 1.131 225 S CA -0.762 57.754 58.200 0.526 0.000 0.848 225 S CB 2.137 65.512 63.200 0.291 0.000 1.091 225 S HN 0.160 nan 8.310 nan 0.000 0.453 226 W N 2.006 123.541 121.300 0.392 0.000 3.296 226 W HA 0.743 5.401 4.660 -0.004 0.000 0.314 226 W C -1.689 174.930 176.519 0.166 0.000 1.238 226 W CA 0.073 57.694 57.345 0.459 0.000 1.193 226 W CB 1.591 31.506 29.460 0.757 0.000 1.383 226 W HN 1.533 nan 8.180 nan 0.000 0.545 227 S N 5.112 120.875 115.700 0.105 0.000 2.566 227 S HA 0.753 5.221 4.470 -0.004 0.000 0.273 227 S C -1.996 172.268 174.600 -0.561 0.000 1.157 227 S CA -0.491 57.446 58.200 -0.438 0.000 0.938 227 S CB 1.235 64.330 63.200 -0.175 0.000 1.087 227 S HN 0.585 nan 8.310 nan 0.000 0.474 228 F N 2.646 121.750 119.950 -1.409 0.000 2.579 228 F HA 0.894 5.420 4.527 -0.003 0.000 0.324 228 F C -0.660 174.648 175.800 -0.820 0.000 1.058 228 F CA 0.039 57.395 58.000 -1.073 0.000 0.944 228 F CB 2.115 40.182 39.000 -1.555 0.000 1.245 228 F HN 1.109 nan 8.300 nan 0.000 0.477 229 A N 2.701 124.715 122.820 -1.343 0.000 2.513 229 A HA 0.602 4.920 4.320 -0.004 0.000 0.296 229 A C -1.622 175.590 177.584 -0.620 0.000 1.052 229 A CA -0.335 51.344 52.037 -0.597 0.000 0.714 229 A CB 1.277 20.151 19.000 -0.210 0.000 1.279 229 A HN 0.871 nan 8.150 nan 0.000 0.397 230 S N 1.378 116.984 115.700 -0.157 0.000 2.548 230 S HA 0.707 5.175 4.470 -0.004 0.000 0.276 230 S C -1.143 173.508 174.600 0.085 0.000 1.129 230 S CA -0.506 57.724 58.200 0.050 0.000 0.931 230 S CB 1.326 64.700 63.200 0.290 0.000 1.068 230 S HN 0.864 nan 8.310 nan 0.000 0.480 231 K N 4.048 124.503 120.400 0.091 0.000 2.502 231 K HA 0.570 4.888 4.320 -0.004 0.000 0.254 231 K C -1.719 174.931 176.600 0.083 0.000 0.947 231 K CA -0.803 55.525 56.287 0.068 0.000 0.834 231 K CB 1.156 33.679 32.500 0.038 0.000 1.112 231 K HN 0.527 nan 8.250 nan 0.000 0.427 232 L N 4.044 125.307 121.223 0.067 0.000 2.280 232 L HA 0.471 4.809 4.340 -0.004 0.000 0.287 232 L C -0.454 176.446 176.870 0.049 0.000 1.023 232 L CA 0.900 55.776 54.840 0.061 0.000 0.819 232 L CB 0.906 42.979 42.059 0.023 0.000 1.212 232 L HN 0.920 nan 8.230 nan 0.000 0.420 233 S N 0.000 115.734 115.700 0.056 0.000 2.498 233 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 233 S CA 0.000 58.228 58.200 0.046 0.000 1.107 233 S CB 0.000 63.224 63.200 0.041 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517