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_C 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 0.000 174.622 174.600 0.037 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 N N 2.098 120.824 118.700 0.043 0.000 2.732 2 N HA 0.127 4.852 4.740 -0.026 0.000 0.235 2 N C -1.838 173.711 175.510 0.066 0.000 1.466 2 N CA -0.246 52.837 53.050 0.055 0.000 0.751 2 N CB 0.641 39.155 38.487 0.046 0.000 1.317 2 N HN 0.553 nan 8.380 nan 0.000 0.525 3 D N 1.392 121.833 120.400 0.069 0.000 2.329 3 D HA 0.386 5.011 4.640 -0.026 0.000 0.246 3 D C 0.146 176.516 176.300 0.117 0.000 1.111 3 D CA 0.032 54.079 54.000 0.079 0.000 0.941 3 D CB 1.992 42.824 40.800 0.053 0.000 1.169 3 D HN 0.308 nan 8.370 nan 0.000 0.441 4 I N 0.257 120.909 120.570 0.137 0.000 2.841 4 I HA 0.520 4.674 4.170 -0.026 0.000 0.298 4 I C -2.246 173.981 176.117 0.185 0.000 1.304 4 I CA -0.800 60.613 61.300 0.189 0.000 1.019 4 I CB 2.114 40.257 38.000 0.240 0.000 1.282 4 I HN 0.400 nan 8.210 nan 0.000 0.432 5 Y N 7.469 127.775 120.300 0.010 0.000 2.521 5 Y HA 0.676 5.213 4.550 -0.023 0.000 0.328 5 Y C -2.218 173.650 175.900 -0.054 0.000 1.151 5 Y CA -1.036 56.982 58.100 -0.137 0.000 1.054 5 Y CB 1.357 39.747 38.460 -0.116 0.000 1.338 5 Y HN 0.637 nan 8.280 nan 0.000 0.453 6 F N 2.409 121.590 119.950 -1.281 0.000 2.686 6 F HA 0.733 5.247 4.527 -0.022 0.000 0.311 6 F C -1.950 172.974 175.800 -1.460 0.000 1.128 6 F CA -1.221 56.047 58.000 -1.219 0.000 0.946 6 F CB 1.819 40.243 39.000 -0.960 0.000 1.336 6 F HN 0.496 nan 8.300 nan 0.000 0.457 7 N N 0.954 119.246 118.700 -0.680 0.000 2.616 7 N HA 0.445 5.169 4.740 -0.026 0.000 0.281 7 N C -2.439 172.941 175.510 -0.216 0.000 1.145 7 N CA -0.390 52.355 53.050 -0.509 0.000 0.919 7 N CB 0.853 39.176 38.487 -0.273 0.000 1.509 7 N HN 0.567 nan 8.380 nan 0.000 0.537 8 F N 1.903 121.814 119.950 -0.065 0.000 2.385 8 F HA 0.404 4.914 4.527 -0.027 0.000 0.360 8 F C 1.477 177.158 175.800 -0.198 0.000 1.122 8 F CA -0.676 57.199 58.000 -0.209 0.000 1.090 8 F CB 1.918 40.633 39.000 -0.475 0.000 1.150 8 F HN 0.546 nan 8.300 nan 0.000 0.472 9 Q N 1.694 121.533 119.800 0.065 0.000 2.319 9 Q HA 0.152 4.477 4.340 -0.026 0.000 0.202 9 Q C -0.141 175.876 176.000 0.028 0.000 0.896 9 Q CA 0.015 55.852 55.803 0.056 0.000 0.942 9 Q CB 0.588 29.368 28.738 0.070 0.000 1.083 9 Q HN 0.657 nan 8.270 nan 0.000 0.510 10 R N -1.354 119.101 120.500 -0.077 0.000 2.647 10 R HA 0.225 4.550 4.340 -0.026 0.000 0.260 10 R C -1.745 174.450 176.300 -0.175 0.000 1.154 10 R CA -0.541 55.544 56.100 -0.025 0.000 1.029 10 R CB -0.091 30.233 30.300 0.041 0.000 1.262 10 R HN -0.215 nan 8.270 nan 0.000 0.437 11 F N 2.202 122.194 119.950 0.069 0.000 2.380 11 F HA 0.503 5.013 4.527 -0.028 0.000 0.325 11 F C 0.866 176.630 175.800 -0.059 0.000 1.136 11 F CA -0.111 57.882 58.000 -0.012 0.000 1.171 11 F CB 1.048 40.076 39.000 0.047 0.000 1.230 11 F HN 0.589 nan 8.300 nan 0.000 0.554 12 N N 0.873 119.607 118.700 0.056 0.000 2.308 12 N HA 0.051 4.775 4.740 -0.026 0.000 0.283 12 N C 0.124 175.634 175.510 0.000 0.000 1.105 12 N CA -0.368 52.684 53.050 0.003 0.000 0.840 12 N CB 1.815 40.265 38.487 -0.061 0.000 1.633 12 N HN 0.717 nan 8.380 nan 0.000 0.476 13 E N 1.257 121.463 120.200 0.009 0.000 2.482 13 E HA -0.090 4.245 4.350 -0.026 0.000 0.196 13 E C 1.172 177.762 176.600 -0.017 0.000 1.047 13 E CA 0.939 57.343 56.400 0.007 0.000 0.869 13 E CB -0.523 29.181 29.700 0.006 0.000 0.836 13 E HN 0.719 nan 8.360 nan 0.000 0.520 14 T N 0.711 115.241 114.554 -0.039 0.000 2.951 14 T HA -0.125 4.209 4.350 -0.026 0.000 0.268 14 T C 1.142 175.801 174.700 -0.068 0.000 1.073 14 T CA 1.145 63.217 62.100 -0.048 0.000 1.134 14 T CB -0.433 68.409 68.868 -0.044 0.000 0.884 14 T HN 0.238 nan 8.240 nan 0.000 0.479 15 N N 0.433 119.079 118.700 -0.089 0.000 2.328 15 N HA 0.315 5.040 4.740 -0.026 0.000 0.247 15 N C -0.826 174.636 175.510 -0.079 0.000 1.165 15 N CA -0.497 52.482 53.050 -0.119 0.000 0.873 15 N CB 0.048 38.472 38.487 -0.105 0.000 1.125 15 N HN 0.271 nan 8.380 nan 0.000 0.513 16 L N 0.451 121.668 121.223 -0.010 0.000 2.354 16 L HA 0.586 4.910 4.340 -0.026 0.000 0.264 16 L C -0.492 176.414 176.870 0.059 0.000 1.008 16 L CA -1.052 53.840 54.840 0.087 0.000 0.819 16 L CB 2.146 44.281 42.059 0.127 0.000 1.339 16 L HN 0.063 nan 8.230 nan 0.000 0.420 17 I N 3.840 124.482 120.570 0.120 0.000 2.328 17 I HA 0.357 4.512 4.170 -0.026 0.000 0.287 17 I C -0.681 175.516 176.117 0.133 0.000 1.012 17 I CA -0.394 60.977 61.300 0.119 0.000 1.195 17 I CB 0.895 39.001 38.000 0.177 0.000 1.350 17 I HN 0.256 nan 8.210 nan 0.000 0.464 18 L N 6.981 128.244 121.223 0.066 0.000 2.295 18 L HA 0.488 4.813 4.340 -0.026 0.000 0.285 18 L C -0.327 176.565 176.870 0.037 0.000 1.035 18 L CA -0.565 54.292 54.840 0.028 0.000 0.806 18 L CB 1.226 43.285 42.059 0.000 0.000 1.214 18 L HN 0.552 nan 8.230 nan 0.000 0.426 19 Q N 3.546 123.361 119.800 0.026 0.000 2.353 19 Q HA 0.528 4.853 4.340 -0.026 0.000 0.268 19 Q C -0.372 175.626 176.000 -0.003 0.000 1.045 19 Q CA -0.858 54.965 55.803 0.032 0.000 0.811 19 Q CB 2.775 31.564 28.738 0.085 0.000 1.305 19 Q HN 0.504 nan 8.270 nan 0.000 0.447 20 R N 0.931 121.430 120.500 -0.002 0.000 3.934 20 R HA -0.225 4.100 4.340 -0.026 0.000 0.384 20 R C 0.153 176.441 176.300 -0.020 0.000 0.241 20 R CA 1.862 57.956 56.100 -0.010 0.000 1.241 20 R CB -1.375 28.918 30.300 -0.011 0.000 0.999 20 R HN 0.826 nan 8.270 nan 0.000 0.562 21 D N 1.694 122.078 120.400 -0.027 0.000 2.363 21 D HA 0.183 4.808 4.640 -0.026 0.000 0.226 21 D C 0.561 176.832 176.300 -0.048 0.000 1.020 21 D CA 0.874 54.854 54.000 -0.033 0.000 0.892 21 D CB -0.257 40.525 40.800 -0.030 0.000 0.900 21 D HN 0.513 nan 8.370 nan 0.000 0.531 22 A N 0.937 123.721 122.820 -0.061 0.000 2.498 22 A HA 0.424 4.729 4.320 -0.026 0.000 0.239 22 A C 0.714 178.257 177.584 -0.069 0.000 1.068 22 A CA 0.032 52.017 52.037 -0.087 0.000 0.766 22 A CB 0.264 19.201 19.000 -0.106 0.000 1.003 22 A HN 0.196 nan 8.150 nan 0.000 0.497 23 S N -0.075 115.576 115.700 -0.082 0.000 2.587 23 S HA 0.581 5.036 4.470 -0.026 0.000 0.269 23 S C -1.201 173.359 174.600 -0.067 0.000 1.154 23 S CA -0.683 57.483 58.200 -0.057 0.000 0.824 23 S CB 0.988 64.163 63.200 -0.040 0.000 1.118 23 S HN 1.073 nan 8.310 nan 0.000 0.462 24 V N 2.804 122.697 119.914 -0.034 0.000 2.417 24 V HA 0.697 4.801 4.120 -0.026 0.000 0.291 24 V C 0.727 176.822 176.094 0.002 0.000 1.024 24 V CA -0.262 62.029 62.300 -0.015 0.000 0.861 24 V CB 1.447 33.292 31.823 0.037 0.000 0.985 24 V HN 1.147 nan 8.190 nan 0.000 0.436 25 S N 3.096 118.801 115.700 0.007 0.000 2.624 25 S HA 0.157 4.612 4.470 -0.026 0.000 0.263 25 S C 1.388 176.007 174.600 0.031 0.000 1.287 25 S CA 0.076 58.285 58.200 0.015 0.000 0.990 25 S CB 1.184 64.393 63.200 0.014 0.000 0.950 25 S HN 0.925 nan 8.310 nan 0.000 0.561 26 S N 0.801 116.516 115.700 0.025 0.000 2.465 26 S HA -0.109 4.346 4.470 -0.026 0.000 0.241 26 S C 1.449 176.072 174.600 0.037 0.000 1.000 26 S CA 0.873 59.089 58.200 0.027 0.000 0.964 26 S CB -0.972 62.240 63.200 0.020 0.000 0.763 26 S HN 0.921 nan 8.310 nan 0.000 0.512 27 S N 0.453 116.180 115.700 0.045 0.000 2.577 27 S HA 0.523 4.978 4.470 -0.026 0.000 0.219 27 S C 1.225 175.877 174.600 0.087 0.000 0.962 27 S CA -0.048 58.187 58.200 0.057 0.000 0.921 27 S CB -0.168 63.063 63.200 0.053 0.000 0.789 27 S HN 1.161 nan 8.310 nan 0.000 0.497 28 G N 1.346 110.205 108.800 0.099 0.000 2.256 28 G HA2 -0.223 3.721 3.960 -0.026 0.000 0.272 28 G HA3 -0.223 3.721 3.960 -0.026 0.000 0.272 28 G C -0.426 174.638 174.900 0.274 0.000 1.076 28 G CA -0.303 44.897 45.100 0.167 0.000 0.882 28 G HN 0.579 nan 8.290 nan 0.000 0.497 29 Q N -1.139 118.756 119.800 0.158 0.000 2.337 29 Q HA 0.638 4.963 4.340 -0.026 0.000 0.266 29 Q C -0.245 175.688 176.000 -0.112 0.000 1.023 29 Q CA -1.163 54.697 55.803 0.095 0.000 0.829 29 Q CB 2.391 31.154 28.738 0.042 0.000 1.306 29 Q HN 0.316 nan 8.270 nan 0.000 0.449 30 L N 3.082 124.025 121.223 -0.468 0.000 2.315 30 L HA 0.242 4.567 4.340 -0.026 0.000 0.283 30 L C -0.775 175.875 176.870 -0.367 0.000 1.089 30 L CA 0.439 54.925 54.840 -0.590 0.000 0.833 30 L CB 0.282 41.641 42.059 -1.166 0.000 1.170 30 L HN 0.486 nan 8.230 nan 0.000 0.442 31 R N 6.196 126.556 120.500 -0.233 0.000 2.272 31 R HA 0.259 4.583 4.340 -0.026 0.000 0.323 31 R C 0.719 176.920 176.300 -0.166 0.000 1.002 31 R CA -0.475 55.526 56.100 -0.166 0.000 0.900 31 R CB 0.828 31.072 30.300 -0.095 0.000 1.151 31 R HN 0.771 nan 8.270 nan 0.000 0.507 32 L N 0.972 122.077 121.223 -0.197 0.000 2.201 32 L HA -0.091 4.233 4.340 -0.026 0.000 0.212 32 L C 1.051 177.852 176.870 -0.115 0.000 1.105 32 L CA 1.251 55.985 54.840 -0.177 0.000 0.775 32 L CB -0.243 41.686 42.059 -0.216 0.000 0.913 32 L HN 0.593 nan 8.230 nan 0.000 0.440 33 T N -4.344 110.157 114.554 -0.088 0.000 2.906 33 T HA 0.379 4.714 4.350 -0.026 0.000 0.295 33 T C -0.014 174.663 174.700 -0.040 0.000 1.061 33 T CA -1.042 61.025 62.100 -0.056 0.000 1.000 33 T CB 1.832 70.675 68.868 -0.042 0.000 1.103 33 T HN -0.166 nan 8.240 nan 0.000 0.486 34 N N 0.547 119.230 118.700 -0.028 0.000 2.207 34 N HA 0.401 5.125 4.740 -0.026 0.000 0.223 34 N C -0.362 175.142 175.510 -0.011 0.000 1.339 34 N CA -0.184 52.854 53.050 -0.019 0.000 0.889 34 N CB 0.031 38.510 38.487 -0.014 0.000 1.128 34 N HN 0.583 nan 8.380 nan 0.000 0.456 35 L N 0.065 121.283 121.223 -0.007 0.000 2.341 35 L HA 0.474 4.799 4.340 -0.026 0.000 0.254 35 L C -0.184 176.685 176.870 -0.001 0.000 1.040 35 L CA -1.026 53.813 54.840 -0.002 0.000 0.837 35 L CB 1.969 44.027 42.059 -0.001 0.000 1.425 35 L HN 0.648 nan 8.230 nan 0.000 0.414 39 G N 0.161 108.965 108.800 0.006 0.000 2.179 39 G HA2 -0.280 3.664 3.960 -0.026 0.000 0.260 39 G HA3 -0.280 3.664 3.960 -0.026 0.000 0.260 39 G C -0.231 174.675 174.900 0.010 0.000 0.977 39 G CA 0.096 45.201 45.100 0.008 0.000 0.641 39 G HN 0.422 nan 8.290 nan 0.000 0.533 40 E N 0.705 120.910 120.200 0.009 0.000 2.214 40 E HA 0.388 4.723 4.350 -0.026 0.000 0.274 40 E C -2.619 173.987 176.600 0.010 0.000 0.977 40 E CA -2.072 54.335 56.400 0.012 0.000 0.827 40 E CB 1.504 31.211 29.700 0.011 0.000 1.130 40 E HN 0.024 nan 8.360 nan 0.000 0.394 41 P HA -0.024 nan 4.420 nan 0.000 0.260 41 P C -0.104 177.199 177.300 0.006 0.000 1.185 41 P CA 0.425 63.531 63.100 0.010 0.000 0.763 41 P CB 0.331 32.040 31.700 0.016 0.000 0.776 42 R N 3.059 123.561 120.500 0.002 0.000 2.643 42 R HA 0.206 4.531 4.340 -0.026 0.000 0.270 42 R C -0.443 175.859 176.300 0.002 0.000 1.061 42 R CA -0.357 55.744 56.100 0.002 0.000 1.107 42 R CB 0.357 30.657 30.300 -0.001 0.000 0.999 42 R HN 0.202 nan 8.270 nan 0.000 0.460 43 V N 2.984 122.901 119.914 0.004 0.000 2.732 43 V HA 0.257 4.362 4.120 -0.026 0.000 0.297 43 V C 1.099 177.197 176.094 0.007 0.000 1.060 43 V CA 0.831 63.134 62.300 0.005 0.000 1.038 43 V CB 1.338 33.165 31.823 0.006 0.000 1.003 43 V HN 1.105 nan 8.190 nan 0.000 0.481 44 G N 3.396 112.203 108.800 0.010 0.000 2.225 44 G HA2 -0.248 3.697 3.960 -0.026 0.000 0.267 44 G HA3 -0.248 3.697 3.960 -0.026 0.000 0.267 44 G C 0.342 175.248 174.900 0.010 0.000 1.024 44 G CA 0.543 45.652 45.100 0.015 0.000 0.784 44 G HN 0.883 nan 8.290 nan 0.000 0.507 45 S N -0.927 114.775 115.700 0.004 0.000 2.584 45 S HA 0.748 5.202 4.470 -0.026 0.000 0.273 45 S C 0.027 174.624 174.600 -0.006 0.000 1.311 45 S CA -0.345 57.853 58.200 -0.004 0.000 1.034 45 S CB 1.071 64.265 63.200 -0.011 0.000 0.939 45 S HN 0.958 nan 8.310 nan 0.000 0.513 46 L N 3.597 124.813 121.223 -0.013 0.000 2.516 46 L HA 0.747 5.071 4.340 -0.026 0.000 0.267 46 L C -0.494 176.355 176.870 -0.035 0.000 0.957 46 L CA -0.234 54.595 54.840 -0.018 0.000 0.860 46 L CB 1.504 43.559 42.059 -0.006 0.000 1.265 46 L HN 0.827 nan 8.230 nan 0.000 0.403 47 G N 4.777 113.543 108.800 -0.058 0.000 2.719 47 G HA2 0.639 4.583 3.960 -0.026 0.000 0.298 47 G HA3 0.639 4.583 3.960 -0.026 0.000 0.298 47 G C -1.652 173.174 174.900 -0.122 0.000 1.433 47 G CA -0.652 44.401 45.100 -0.080 0.000 1.034 47 G HN 0.529 nan 8.290 nan 0.000 0.517 48 R N 0.311 120.732 120.500 -0.131 0.000 2.807 48 R HA 0.846 5.170 4.340 -0.026 0.000 0.276 48 R C -0.962 175.133 176.300 -0.342 0.000 0.979 48 R CA -0.983 54.959 56.100 -0.263 0.000 0.928 48 R CB 2.671 32.892 30.300 -0.132 0.000 1.191 48 R HN 0.745 nan 8.270 nan 0.000 0.471 49 A N 2.405 124.830 122.820 -0.659 0.000 2.437 49 A HA 0.734 5.038 4.320 -0.026 0.000 0.293 49 A C -1.496 175.676 177.584 -0.687 0.000 1.038 49 A CA -0.612 51.166 52.037 -0.432 0.000 0.708 49 A CB 0.918 19.790 19.000 -0.214 0.000 1.251 49 A HN 0.551 nan 8.150 nan 0.000 0.409 50 F N 0.328 120.328 119.950 0.084 0.000 2.603 50 F HA 0.531 5.037 4.527 -0.035 0.000 0.317 50 F C -0.249 175.721 175.800 0.283 0.000 1.066 50 F CA -0.798 57.289 58.000 0.145 0.000 0.941 50 F CB 1.399 40.420 39.000 0.035 0.000 1.291 50 F HN 0.627 nan 8.300 nan 0.000 0.472 51 Y N 1.418 121.998 120.300 0.467 0.000 2.425 51 Y HA 0.153 4.694 4.550 -0.015 0.000 0.331 51 Y C 1.552 177.541 175.900 0.148 0.000 1.157 51 Y CA -0.408 57.844 58.100 0.254 0.000 1.372 51 Y CB 1.264 39.769 38.460 0.074 0.000 1.253 51 Y HN 0.669 nan 8.280 nan 0.000 0.536 52 S N 3.519 118.883 115.700 -0.559 0.000 2.442 52 S HA 0.008 4.463 4.470 -0.026 0.000 0.236 52 S C 0.782 175.114 174.600 -0.447 0.000 1.007 52 S CA 0.384 58.312 58.200 -0.452 0.000 0.965 52 S CB -0.465 62.524 63.200 -0.353 0.000 0.773 52 S HN 0.778 nan 8.310 nan 0.000 0.504 53 A N 2.581 124.997 122.820 -0.672 0.000 2.290 53 A HA 0.726 5.030 4.320 -0.026 0.000 0.310 53 A C -2.646 174.986 177.584 0.080 0.000 1.202 53 A CA -2.020 49.914 52.037 -0.171 0.000 0.837 53 A CB 0.374 19.372 19.000 -0.003 0.000 1.139 53 A HN 0.213 nan 8.150 nan 0.000 0.509 54 P HA 0.261 nan 4.420 nan 0.000 0.269 54 P C -0.661 176.873 177.300 0.391 0.000 1.215 54 P CA 0.050 63.288 63.100 0.230 0.000 0.780 54 P CB 0.473 32.308 31.700 0.225 0.000 0.898 55 I N 1.467 122.212 120.570 0.292 0.000 2.530 55 I HA 0.311 4.465 4.170 -0.026 0.000 0.297 55 I C 0.259 176.259 176.117 -0.196 0.000 1.011 55 I CA -0.745 60.629 61.300 0.123 0.000 1.107 55 I CB 1.368 39.378 38.000 0.017 0.000 1.285 55 I HN 0.363 nan 8.210 nan 0.000 0.436 56 Q N 3.754 123.159 119.800 -0.657 0.000 2.349 56 Q HA 0.276 4.601 4.340 -0.026 0.000 0.254 56 Q C 0.196 175.908 176.000 -0.481 0.000 0.980 56 Q CA -0.235 54.831 55.803 -1.228 0.000 0.924 56 Q CB 1.235 28.883 28.738 -1.818 0.000 1.209 56 Q HN 0.609 nan 8.270 nan 0.000 0.445 57 I N 5.607 125.997 120.570 -0.301 0.000 2.852 57 I HA 0.110 4.265 4.170 -0.026 0.000 0.264 57 I C -0.352 175.871 176.117 0.177 0.000 1.179 57 I CA 0.596 61.907 61.300 0.020 0.000 1.480 57 I CB 0.357 38.425 38.000 0.113 0.000 1.111 57 I HN 0.670 nan 8.210 nan 0.000 0.441 58 W N -0.928 120.272 121.300 -0.166 0.000 3.005 58 W HA 0.451 5.095 4.660 -0.027 0.000 0.343 58 W C -1.939 174.514 176.519 -0.110 0.000 1.243 58 W CA -1.116 56.178 57.345 -0.086 0.000 1.186 58 W CB 0.385 29.836 29.460 -0.015 0.000 1.453 58 W HN -0.241 nan 8.180 nan 0.000 0.575 59 D N 1.524 121.838 120.400 -0.143 0.000 2.593 59 D HA 0.169 4.793 4.640 -0.026 0.000 0.251 59 D C 0.293 176.476 176.300 -0.196 0.000 1.140 59 D CA -0.353 53.465 54.000 -0.303 0.000 0.855 59 D CB 1.630 42.375 40.800 -0.092 0.000 1.267 59 D HN 0.405 nan 8.370 nan 0.000 0.532 60 N N 1.482 119.926 118.700 -0.427 0.000 2.331 60 N HA -0.147 4.577 4.740 -0.026 0.000 0.180 60 N C 1.677 177.211 175.510 0.040 0.000 1.019 60 N CA 1.923 54.924 53.050 -0.082 0.000 0.881 60 N CB 0.202 38.619 38.487 -0.116 0.000 0.972 60 N HN 0.555 nan 8.380 nan 0.000 0.435 61 T N -3.532 111.015 114.554 -0.011 0.000 2.857 61 T HA -0.085 4.250 4.350 -0.026 0.000 0.266 61 T C 1.805 176.531 174.700 0.044 0.000 1.048 61 T CA 1.796 63.908 62.100 0.021 0.000 1.139 61 T CB -0.863 68.009 68.868 0.007 0.000 0.874 61 T HN 0.279 nan 8.240 nan 0.000 0.455 62 T N -2.500 112.083 114.554 0.049 0.000 3.037 62 T HA 0.450 4.784 4.350 -0.026 0.000 0.251 62 T C 1.935 176.693 174.700 0.098 0.000 1.079 62 T CA 0.608 62.745 62.100 0.063 0.000 1.067 62 T CB -0.424 68.475 68.868 0.052 0.000 0.948 62 T HN 0.999 nan 8.240 nan 0.000 0.496 63 G N 2.138 111.029 108.800 0.151 0.000 2.153 63 G HA2 -0.254 3.690 3.960 -0.026 0.000 0.252 63 G HA3 -0.254 3.690 3.960 -0.026 0.000 0.252 63 G C 0.216 175.246 174.900 0.216 0.000 0.994 63 G CA 0.491 45.721 45.100 0.217 0.000 0.698 63 G HN 1.124 nan 8.290 nan 0.000 0.521 64 T N -2.328 112.347 114.554 0.201 0.000 2.918 64 T HA 0.748 5.083 4.350 -0.026 0.000 0.283 64 T C -0.019 174.838 174.700 0.260 0.000 1.001 64 T CA -0.415 61.792 62.100 0.178 0.000 1.041 64 T CB 2.951 71.888 68.868 0.115 0.000 1.028 64 T HN 0.807 nan 8.240 nan 0.000 0.511 65 V N 0.924 120.970 119.914 0.220 0.000 2.769 65 V HA 0.749 4.854 4.120 -0.026 0.000 0.312 65 V C 0.479 176.715 176.094 0.238 0.000 1.061 65 V CA -1.293 61.174 62.300 0.277 0.000 0.931 65 V CB 1.624 33.603 31.823 0.260 0.000 1.010 65 V HN 1.333 nan 8.190 nan 0.000 0.433 66 A N 2.576 125.557 122.820 0.268 0.000 2.322 66 A HA 0.730 5.035 4.320 -0.026 0.000 0.269 66 A C 0.308 178.101 177.584 0.348 0.000 1.094 66 A CA -0.181 52.008 52.037 0.252 0.000 0.807 66 A CB 0.534 19.676 19.000 0.236 0.000 1.047 66 A HN 0.768 nan 8.150 nan 0.000 0.487 67 S N -0.083 115.759 115.700 0.236 0.000 2.617 67 S HA 0.805 5.259 4.470 -0.026 0.000 0.283 67 S C -0.646 174.093 174.600 0.233 0.000 1.189 67 S CA -0.206 58.095 58.200 0.168 0.000 1.036 67 S CB 0.702 63.908 63.200 0.011 0.000 1.014 67 S HN 0.879 nan 8.310 nan 0.000 0.522 68 F N -0.987 119.020 119.950 0.095 0.000 2.711 68 F HA 0.933 5.447 4.527 -0.020 0.000 0.313 68 F C -0.941 174.778 175.800 -0.136 0.000 1.141 68 F CA -1.384 56.557 58.000 -0.098 0.000 0.941 68 F CB 0.810 39.778 39.000 -0.053 0.000 1.349 68 F HN 0.705 nan 8.300 nan 0.000 0.464 69 A N 0.651 123.459 122.820 -0.020 0.000 2.604 69 A HA 0.796 5.101 4.320 -0.026 0.000 0.295 69 A C -1.234 176.262 177.584 -0.147 0.000 1.067 69 A CA -0.236 51.769 52.037 -0.054 0.000 0.683 69 A CB 1.550 20.481 19.000 -0.116 0.000 1.281 69 A HN 1.356 nan 8.150 nan 0.000 0.407 70 T N -0.150 114.410 114.554 0.010 0.000 2.853 70 T HA 0.774 5.109 4.350 -0.026 0.000 0.311 70 T C -1.274 173.517 174.700 0.151 0.000 1.307 70 T CA 0.360 62.525 62.100 0.108 0.000 1.019 70 T CB 1.381 70.449 68.868 0.334 0.000 1.264 70 T HN 2.271 nan 8.240 nan 0.000 0.497 71 S N 2.308 118.195 115.700 0.311 0.000 2.533 71 S HA 0.883 5.338 4.470 -0.026 0.000 0.271 71 S C -1.359 173.538 174.600 0.495 0.000 1.143 71 S CA -0.853 57.459 58.200 0.186 0.000 0.891 71 S CB 1.185 64.422 63.200 0.062 0.000 1.105 71 S HN 0.990 nan 8.310 nan 0.000 0.468 72 F N -1.441 118.660 119.950 0.252 0.000 2.686 72 F HA 0.843 5.358 4.527 -0.020 0.000 0.311 72 F C -0.870 175.005 175.800 0.126 0.000 1.128 72 F CA -0.926 57.244 58.000 0.284 0.000 0.946 72 F CB 1.284 40.493 39.000 0.349 0.000 1.336 72 F HN 0.465 nan 8.300 nan 0.000 0.457 73 T N 2.818 117.568 114.554 0.327 0.000 2.815 73 T HA 0.616 4.950 4.350 -0.026 0.000 0.289 73 T C -1.118 173.691 174.700 0.182 0.000 1.000 73 T CA -0.407 61.754 62.100 0.102 0.000 0.958 73 T CB 0.537 69.453 68.868 0.080 0.000 0.944 73 T HN 0.609 nan 8.240 nan 0.000 0.442 74 F N 1.373 121.331 119.950 0.014 0.000 2.598 74 F HA 0.787 5.300 4.527 -0.024 0.000 0.327 74 F C -0.425 175.380 175.800 0.008 0.000 1.057 74 F CA -1.307 56.677 58.000 -0.026 0.000 0.957 74 F CB 1.474 40.424 39.000 -0.083 0.000 1.278 74 F HN 0.340 nan 8.300 nan 0.000 0.484 75 N N 2.397 121.297 118.700 0.333 0.000 2.480 75 N HA 0.386 5.111 4.740 -0.026 0.000 0.289 75 N C -1.999 173.706 175.510 0.325 0.000 1.073 75 N CA -0.277 52.919 53.050 0.244 0.000 0.885 75 N CB 1.692 40.255 38.487 0.125 0.000 1.421 75 N HN 0.787 nan 8.380 nan 0.000 0.503 76 I N 2.235 123.064 120.570 0.431 0.000 2.354 76 I HA 0.252 4.407 4.170 -0.026 0.000 0.292 76 I C -0.093 176.223 176.117 0.330 0.000 0.989 76 I CA -0.607 60.935 61.300 0.403 0.000 1.188 76 I CB 1.914 40.276 38.000 0.604 0.000 1.342 76 I HN 0.430 nan 8.210 nan 0.000 0.457 77 Q N 5.661 125.598 119.800 0.228 0.000 2.321 77 Q HA 0.532 4.857 4.340 -0.026 0.000 0.270 77 Q C -1.701 174.395 176.000 0.160 0.000 1.032 77 Q CA -0.596 55.311 55.803 0.172 0.000 0.784 77 Q CB 2.186 30.986 28.738 0.103 0.000 1.264 77 Q HN 0.512 nan 8.270 nan 0.000 0.448 78 V N 6.097 126.116 119.914 0.176 0.000 2.427 78 V HA 0.539 4.644 4.120 -0.026 0.000 0.286 78 V C -1.957 174.185 176.094 0.080 0.000 1.034 78 V CA -1.582 60.794 62.300 0.127 0.000 0.893 78 V CB 1.071 32.984 31.823 0.151 0.000 0.982 78 V HN 0.824 nan 8.190 nan 0.000 0.452 79 P HA 0.149 nan 4.420 nan 0.000 0.274 79 P C -0.494 176.826 177.300 0.033 0.000 1.237 79 P CA -0.578 62.544 63.100 0.038 0.000 0.793 79 P CB 0.552 32.270 31.700 0.029 0.000 0.977 80 N N 2.560 121.275 118.700 0.024 0.000 2.412 80 N HA -0.061 4.664 4.740 -0.026 0.000 0.254 80 N C 0.325 175.845 175.510 0.016 0.000 1.232 80 N CA 0.726 53.787 53.050 0.019 0.000 0.880 80 N CB -0.587 37.908 38.487 0.013 0.000 1.076 80 N HN 0.403 nan 8.380 nan 0.000 0.458 81 N N -0.830 117.879 118.700 0.015 0.000 2.681 81 N HA -0.189 4.535 4.740 -0.026 0.000 0.259 81 N C -0.959 174.558 175.510 0.012 0.000 1.066 81 N CA 0.971 54.028 53.050 0.011 0.000 0.717 81 N CB -1.211 37.281 38.487 0.008 0.000 0.885 81 N HN 0.718 nan 8.380 nan 0.000 0.547 82 A N -1.166 121.663 122.820 0.016 0.000 2.586 82 A HA 0.853 5.158 4.320 -0.026 0.000 0.291 82 A C -0.149 177.444 177.584 0.016 0.000 1.062 82 A CA -0.125 51.920 52.037 0.014 0.000 0.666 82 A CB 1.275 20.285 19.000 0.018 0.000 1.281 82 A HN 0.554 nan 8.150 nan 0.000 0.421 83 G N -0.008 108.794 108.800 0.003 0.000 2.481 83 G HA2 0.702 4.647 3.960 -0.026 0.000 0.315 83 G HA3 0.702 4.647 3.960 -0.026 0.000 0.315 83 G C -3.227 171.650 174.900 -0.039 0.000 1.231 83 G CA -1.790 43.303 45.100 -0.011 0.000 0.968 83 G HN 0.444 nan 8.290 nan 0.000 0.482 84 P HA 0.414 nan 4.420 nan 0.000 0.268 84 P C -0.241 176.974 177.300 -0.142 0.000 1.205 84 P CA 0.372 63.356 63.100 -0.193 0.000 0.771 84 P CB 1.281 32.668 31.700 -0.522 0.000 0.858 85 A N 2.162 124.922 122.820 -0.099 0.000 2.594 85 A HA 0.273 4.578 4.320 -0.026 0.000 0.301 85 A C -0.196 177.370 177.584 -0.030 0.000 1.022 85 A CA -0.396 51.606 52.037 -0.057 0.000 0.738 85 A CB 0.525 19.503 19.000 -0.036 0.000 1.263 85 A HN 0.437 nan 8.150 nan 0.000 0.409 86 D N 0.144 120.537 120.400 -0.012 0.000 2.422 86 D HA 0.419 5.044 4.640 -0.026 0.000 0.218 86 D C 0.774 177.081 176.300 0.012 0.000 1.047 86 D CA 1.759 55.758 54.000 -0.001 0.000 0.885 86 D CB 1.283 42.096 40.800 0.021 0.000 1.035 86 D HN 1.458 nan 8.370 nan 0.000 0.502 87 G N 0.413 109.223 108.800 0.017 0.000 2.356 87 G HA2 0.274 4.219 3.960 -0.026 0.000 0.300 87 G HA3 0.274 4.219 3.960 -0.026 0.000 0.300 87 G C -2.205 172.707 174.900 0.020 0.000 1.331 87 G CA -0.661 44.466 45.100 0.046 0.000 0.905 87 G HN 0.127 nan 8.290 nan 0.000 0.587 88 L N -0.367 120.877 121.223 0.035 0.000 2.445 88 L HA 0.909 5.233 4.340 -0.026 0.000 0.262 88 L C -0.437 176.513 176.870 0.134 0.000 0.974 88 L CA -0.605 54.215 54.840 -0.033 0.000 0.822 88 L CB 1.927 43.819 42.059 -0.277 0.000 1.339 88 L HN 1.864 nan 8.230 nan 0.000 0.409 89 A N 3.038 125.933 122.820 0.124 0.000 2.549 89 A HA 0.637 4.942 4.320 -0.026 0.000 0.297 89 A C -1.913 175.822 177.584 0.253 0.000 1.061 89 A CA -0.435 51.753 52.037 0.252 0.000 0.690 89 A CB 1.458 20.544 19.000 0.143 0.000 1.287 89 A HN 0.644 nan 8.150 nan 0.000 0.402 90 F N 2.026 122.092 119.950 0.193 0.000 2.420 90 F HA 0.742 5.258 4.527 -0.019 0.000 0.342 90 F C 0.118 175.909 175.800 -0.016 0.000 1.113 90 F CA 0.048 58.016 58.000 -0.053 0.000 1.059 90 F CB 1.179 40.239 39.000 0.099 0.000 1.128 90 F HN 0.905 nan 8.300 nan 0.000 0.475 91 A N 5.826 128.128 122.820 -0.863 0.000 2.498 91 A HA 0.798 5.102 4.320 -0.026 0.000 0.298 91 A C -2.104 175.119 177.584 -0.601 0.000 1.075 91 A CA -0.756 50.973 52.037 -0.514 0.000 0.714 91 A CB 1.443 20.313 19.000 -0.217 0.000 1.299 91 A HN 0.711 nan 8.150 nan 0.000 0.407 92 L N 1.371 122.419 121.223 -0.292 0.000 2.298 92 L HA 0.682 5.006 4.340 -0.026 0.000 0.284 92 L C -0.249 176.560 176.870 -0.102 0.000 1.013 92 L CA -0.230 54.488 54.840 -0.204 0.000 0.824 92 L CB 1.409 43.398 42.059 -0.117 0.000 1.221 92 L HN 0.491 nan 8.230 nan 0.000 0.418 93 V N 4.573 124.413 119.914 -0.124 0.000 3.102 93 V HA 0.630 4.735 4.120 -0.026 0.000 0.312 93 V C -2.270 173.750 176.094 -0.124 0.000 1.135 93 V CA -2.182 60.046 62.300 -0.120 0.000 1.022 93 V CB 3.233 34.939 31.823 -0.195 0.000 1.056 93 V HN 0.486 nan 8.190 nan 0.000 0.436 94 P HA 0.109 nan 4.420 nan 0.000 0.269 94 P C 0.842 178.062 177.300 -0.134 0.000 1.215 94 P CA 0.154 63.219 63.100 -0.058 0.000 0.780 94 P CB 0.610 32.304 31.700 -0.011 0.000 0.898 95 V N 2.757 122.614 119.914 -0.094 0.000 2.252 95 V HA -0.221 3.883 4.120 -0.026 0.000 0.249 95 V C 2.113 178.102 176.094 -0.175 0.000 1.056 95 V CA 2.793 65.016 62.300 -0.128 0.000 1.022 95 V CB -1.529 30.252 31.823 -0.069 0.000 0.641 95 V HN 0.868 nan 8.190 nan 0.000 0.445 96 G N -1.126 107.594 108.800 -0.133 0.000 3.233 96 G HA2 0.038 3.983 3.960 -0.026 0.000 0.227 96 G HA3 0.038 3.983 3.960 -0.026 0.000 0.227 96 G C 0.594 175.411 174.900 -0.138 0.000 1.175 96 G CA 0.522 45.543 45.100 -0.130 0.000 0.781 96 G HN 0.399 nan 8.290 nan 0.000 0.542 97 S N 0.517 116.112 115.700 -0.175 0.000 2.715 97 S HA 0.031 4.486 4.470 -0.026 0.000 0.318 97 S C 0.366 174.890 174.600 -0.127 0.000 1.242 97 S CA 0.231 58.340 58.200 -0.151 0.000 1.044 97 S CB 0.344 63.420 63.200 -0.207 0.000 0.760 97 S HN 0.358 nan 8.310 nan 0.000 0.501 98 Q N 3.797 123.560 119.800 -0.062 0.000 2.248 98 Q HA 0.496 4.820 4.340 -0.026 0.000 0.263 98 Q C -2.332 173.657 176.000 -0.019 0.000 1.007 98 Q CA -2.292 53.493 55.803 -0.030 0.000 0.877 98 Q CB 0.723 29.448 28.738 -0.022 0.000 1.315 98 Q HN 0.463 nan 8.270 nan 0.000 0.454 99 P HA 0.017 nan 4.420 nan 0.000 0.268 99 P C -0.069 177.203 177.300 -0.046 0.000 1.208 99 P CA 0.167 63.257 63.100 -0.017 0.000 0.777 99 P CB 0.781 32.479 31.700 -0.003 0.000 0.875 100 K N 1.050 121.398 120.400 -0.086 0.000 2.522 100 K HA 0.345 4.650 4.320 -0.026 0.000 0.258 100 K C -0.045 176.504 176.600 -0.085 0.000 0.981 100 K CA -0.422 55.797 56.287 -0.114 0.000 1.491 100 K CB -0.476 31.887 32.500 -0.229 0.000 2.722 100 K HN 0.306 nan 8.250 nan 0.000 0.934 101 D N 1.616 121.942 120.400 -0.124 0.000 2.357 101 D HA 0.120 4.744 4.640 -0.026 0.000 0.242 101 D C 0.190 176.557 176.300 0.112 0.000 1.153 101 D CA 0.231 54.220 54.000 -0.020 0.000 0.918 101 D CB 0.637 41.367 40.800 -0.117 0.000 1.181 101 D HN 0.126 nan 8.370 nan 0.000 0.435 102 K N 0.160 120.641 120.400 0.135 0.000 2.488 102 K HA 0.510 4.815 4.320 -0.026 0.000 0.255 102 K C 1.238 177.941 176.600 0.170 0.000 1.036 102 K CA -0.622 55.738 56.287 0.121 0.000 0.990 102 K CB -0.042 32.505 32.500 0.080 0.000 1.304 102 K HN 0.476 nan 8.250 nan 0.000 0.505 103 G N 0.388 109.251 108.800 0.104 0.000 2.698 103 G HA2 -0.417 3.528 3.960 -0.026 0.000 0.337 103 G HA3 -0.417 3.528 3.960 -0.026 0.000 0.337 103 G C 1.107 176.063 174.900 0.094 0.000 1.286 103 G CA 0.621 45.773 45.100 0.086 0.000 1.000 103 G HN 0.759 nan 8.290 nan 0.000 0.547 104 G N -0.972 107.869 108.800 0.067 0.000 2.516 104 G HA2 0.040 3.985 3.960 -0.026 0.000 0.221 104 G HA3 0.040 3.985 3.960 -0.026 0.000 0.221 104 G C 1.414 176.273 174.900 -0.067 0.000 1.107 104 G CA 1.492 46.618 45.100 0.042 0.000 0.747 104 G HN 0.450 nan 8.290 nan 0.000 0.567 105 F N -0.247 119.783 119.950 0.133 0.000 2.797 105 F HA 0.357 4.869 4.527 -0.025 0.000 0.302 105 F C 1.555 177.379 175.800 0.039 0.000 1.130 105 F CA -0.347 57.687 58.000 0.055 0.000 1.387 105 F CB 0.078 39.086 39.000 0.013 0.000 1.107 105 F HN -0.067 nan 8.300 nan 0.000 0.577 106 L N -0.132 121.189 121.223 0.163 0.000 4.491 106 L HA -0.379 3.946 4.340 -0.026 0.000 0.433 106 L C 1.603 178.487 176.870 0.023 0.000 1.135 106 L CA 0.603 55.493 54.840 0.083 0.000 0.971 106 L CB -2.159 39.953 42.059 0.088 0.000 1.949 106 L HN 0.462 nan 8.230 nan 0.000 0.953 107 G N -1.166 107.656 108.800 0.036 0.000 2.225 107 G HA2 -0.351 3.594 3.960 -0.026 0.000 0.254 107 G HA3 -0.351 3.594 3.960 -0.026 0.000 0.254 107 G C 0.617 175.423 174.900 -0.157 0.000 0.988 107 G CA 0.509 45.585 45.100 -0.040 0.000 0.625 107 G HN 0.356 nan 8.290 nan 0.000 0.527 108 L N -1.276 119.783 121.223 -0.273 0.000 2.408 108 L HA 0.481 4.806 4.340 -0.026 0.000 0.215 108 L C 0.993 177.125 176.870 -1.230 0.000 1.081 108 L CA 0.318 54.723 54.840 -0.725 0.000 0.840 108 L CB 0.011 41.506 42.059 -0.939 0.000 1.002 108 L HN 0.186 nan 8.230 nan 0.000 0.468 109 F N -1.701 118.031 119.950 -0.362 0.000 2.654 109 F HA 0.341 4.858 4.527 -0.017 0.000 0.334 109 F C 0.734 176.024 175.800 -0.850 0.000 1.078 109 F CA -0.823 56.712 58.000 -0.775 0.000 0.986 109 F CB 0.841 39.506 39.000 -0.559 0.000 1.362 109 F HN -0.360 nan 8.300 nan 0.000 0.498 110 D N -0.947 119.047 120.400 -0.677 0.000 2.531 110 D HA 0.201 4.825 4.640 -0.026 0.000 0.263 110 D C 1.614 177.501 176.300 -0.689 0.000 1.057 110 D CA 1.361 55.000 54.000 -0.602 0.000 0.909 110 D CB 0.860 41.706 40.800 0.078 0.000 1.236 110 D HN 0.768 nan 8.370 nan 0.000 0.494 111 G N 0.756 109.436 108.800 -0.200 0.000 2.176 111 G HA2 -0.259 3.686 3.960 -0.026 0.000 0.253 111 G HA3 -0.259 3.686 3.960 -0.026 0.000 0.253 111 G C 0.585 175.537 174.900 0.088 0.000 0.979 111 G CA 0.964 46.106 45.100 0.071 0.000 0.641 111 G HN 0.568 nan 8.290 nan 0.000 0.530 112 S N -0.839 114.921 115.700 0.099 0.000 2.690 112 S HA 0.653 5.107 4.470 -0.026 0.000 0.285 112 S C 0.608 175.234 174.600 0.042 0.000 1.135 112 S CA -0.247 57.989 58.200 0.059 0.000 1.020 112 S CB 1.210 64.431 63.200 0.035 0.000 1.159 112 S HN 0.095 nan 8.310 nan 0.000 0.534 113 N N 0.657 119.326 118.700 -0.051 0.000 2.401 113 N HA 0.261 4.986 4.740 -0.026 0.000 0.264 113 N C -0.837 174.509 175.510 -0.273 0.000 1.238 113 N CA -0.069 52.909 53.050 -0.120 0.000 0.889 113 N CB 0.614 39.059 38.487 -0.070 0.000 1.196 113 N HN 0.437 nan 8.380 nan 0.000 0.511 114 S N 0.749 116.183 115.700 -0.445 0.000 2.565 114 S HA 0.080 4.534 4.470 -0.026 0.000 0.276 114 S C 0.437 174.429 174.600 -1.012 0.000 1.326 114 S CA -0.560 57.286 58.200 -0.590 0.000 1.045 114 S CB 1.304 64.200 63.200 -0.506 0.000 0.918 114 S HN 0.338 nan 8.310 nan 0.000 0.505 115 N N 0.940 119.236 118.700 -0.673 0.000 2.442 115 N HA 0.135 4.860 4.740 -0.026 0.000 0.265 115 N C -0.378 174.697 175.510 -0.726 0.000 1.138 115 N CA -0.327 52.322 53.050 -0.668 0.000 0.956 115 N CB 0.210 38.347 38.487 -0.583 0.000 1.067 115 N HN 0.509 nan 8.380 nan 0.000 0.474 116 F N 1.626 121.477 119.950 -0.165 0.000 2.776 116 F HA 0.183 4.692 4.527 -0.030 0.000 0.300 116 F C 0.558 176.360 175.800 0.003 0.000 1.116 116 F CA -0.262 57.705 58.000 -0.054 0.000 1.375 116 F CB -0.476 38.555 39.000 0.051 0.000 1.109 116 F HN 0.635 nan 8.300 nan 0.000 0.585 117 H N -0.121 119.061 119.070 0.187 0.000 2.626 117 H HA -0.161 4.378 4.556 -0.028 0.000 0.317 117 H C -0.421 174.986 175.328 0.132 0.000 1.140 117 H CA 0.606 56.731 56.048 0.128 0.000 1.134 117 H CB -1.941 27.872 29.762 0.085 0.000 1.486 117 H HN 0.106 nan 8.280 nan 0.000 0.417 118 T N 0.211 114.925 114.554 0.266 0.000 2.887 118 T HA 0.651 4.985 4.350 -0.026 0.000 0.288 118 T C -0.120 174.712 174.700 0.221 0.000 1.021 118 T CA -0.715 61.492 62.100 0.179 0.000 1.000 118 T CB 2.620 71.517 68.868 0.049 0.000 1.034 118 T HN 0.057 nan 8.240 nan 0.000 0.467 119 V N 1.607 121.611 119.914 0.149 0.000 2.686 119 V HA 0.917 5.021 4.120 -0.026 0.000 0.306 119 V C -0.547 175.642 176.094 0.159 0.000 1.065 119 V CA -0.642 61.762 62.300 0.174 0.000 0.894 119 V CB 1.661 33.566 31.823 0.138 0.000 1.004 119 V HN 1.176 nan 8.190 nan 0.000 0.424 120 A N 3.685 126.633 122.820 0.213 0.000 2.606 120 A HA 0.911 5.215 4.320 -0.026 0.000 0.293 120 A C -1.691 176.033 177.584 0.232 0.000 1.082 120 A CA -0.573 51.591 52.037 0.212 0.000 0.685 120 A CB 2.198 21.297 19.000 0.166 0.000 1.284 120 A HN 0.691 nan 8.150 nan 0.000 0.408 121 V N 2.244 122.325 119.914 0.279 0.000 2.378 121 V HA 0.423 4.528 4.120 -0.026 0.000 0.288 121 V C -0.113 176.005 176.094 0.040 0.000 1.016 121 V CA -0.347 62.047 62.300 0.155 0.000 0.840 121 V CB 1.187 33.159 31.823 0.247 0.000 0.994 121 V HN 1.003 nan 8.190 nan 0.000 0.431 122 E N 4.105 124.216 120.200 -0.148 0.000 2.227 122 E HA 0.655 4.990 4.350 -0.026 0.000 0.268 122 E C -1.547 174.659 176.600 -0.655 0.000 0.990 122 E CA -0.731 55.566 56.400 -0.172 0.000 0.856 122 E CB 1.731 31.419 29.700 -0.020 0.000 1.159 122 E HN 0.410 nan 8.360 nan 0.000 0.401 123 F N 1.215 121.105 119.950 -0.099 0.000 2.451 123 F HA 0.202 4.712 4.527 -0.028 0.000 0.367 123 F C -0.312 175.488 175.800 -0.001 0.000 1.100 123 F CA -0.949 56.912 58.000 -0.232 0.000 1.171 123 F CB 1.116 39.848 39.000 -0.446 0.000 1.405 123 F HN 0.416 nan 8.300 nan 0.000 0.482 124 D N 1.757 122.152 120.400 -0.008 0.000 2.325 124 D HA 0.098 4.723 4.640 -0.026 0.000 0.251 124 D C 1.031 177.332 176.300 0.002 0.000 1.196 124 D CA 0.258 54.201 54.000 -0.095 0.000 0.866 124 D CB 1.247 41.730 40.800 -0.528 0.000 1.101 124 D HN 0.542 nan 8.370 nan 0.000 0.476 125 T N 1.150 115.706 114.554 0.003 0.000 3.145 125 T HA 0.288 4.623 4.350 -0.026 0.000 0.255 125 T C 0.353 174.974 174.700 -0.132 0.000 1.039 125 T CA -0.531 61.471 62.100 -0.163 0.000 0.928 125 T CB 0.145 68.817 68.868 -0.327 0.000 1.029 125 T HN 0.182 nan 8.240 nan 0.000 0.554 126 L N 1.147 122.357 121.223 -0.022 0.000 2.493 126 L HA 0.534 4.859 4.340 -0.026 0.000 0.265 126 L C -1.420 175.514 176.870 0.106 0.000 0.954 126 L CA -1.365 53.485 54.840 0.018 0.000 0.844 126 L CB 1.796 43.846 42.059 -0.016 0.000 1.302 126 L HN 0.247 nan 8.230 nan 0.000 0.405 127 Y N 4.065 124.356 120.300 -0.015 0.000 2.442 127 Y HA 0.369 4.904 4.550 -0.025 0.000 0.330 127 Y C -0.492 175.324 175.900 -0.140 0.000 1.129 127 Y CA -0.117 57.964 58.100 -0.031 0.000 1.365 127 Y CB 0.478 38.910 38.460 -0.046 0.000 1.233 127 Y HN 0.719 nan 8.280 nan 0.000 0.529 128 N N 6.013 124.254 118.700 -0.766 0.000 2.569 128 N HA 0.186 4.911 4.740 -0.026 0.000 0.254 128 N C 0.480 175.132 175.510 -1.429 0.000 1.004 128 N CA -0.688 51.733 53.050 -1.048 0.000 0.904 128 N CB 1.542 39.286 38.487 -1.239 0.000 1.165 128 N HN 0.542 nan 8.380 nan 0.000 0.513 129 K N 1.340 120.910 120.400 -1.385 0.000 2.090 129 K HA -0.288 4.017 4.320 -0.026 0.000 0.218 129 K C 0.374 176.596 176.600 -0.630 0.000 1.055 129 K CA 2.089 57.789 56.287 -0.977 0.000 0.941 129 K CB -0.083 32.132 32.500 -0.476 0.000 0.722 129 K HN 0.569 nan 8.250 nan 0.000 0.458 130 D N -2.285 117.697 120.400 -0.695 0.000 2.221 130 D HA -0.148 4.477 4.640 -0.026 0.000 0.204 130 D C 1.262 177.444 176.300 -0.198 0.000 0.982 130 D CA 1.584 55.329 54.000 -0.425 0.000 0.857 130 D CB -0.022 40.554 40.800 -0.373 0.000 0.934 130 D HN 0.686 nan 8.370 nan 0.000 0.475 131 W N -1.669 119.542 121.300 -0.149 0.000 1.607 131 W HA 0.371 5.017 4.660 -0.024 0.000 0.182 131 W C -0.767 175.695 176.519 -0.096 0.000 0.797 131 W CA -0.491 56.792 57.345 -0.103 0.000 0.869 131 W CB -0.022 29.374 29.460 -0.107 0.000 0.804 131 W HN -0.394 nan 8.180 nan 0.000 0.549 132 D N 4.027 124.317 120.400 -0.183 0.000 2.313 132 D HA 0.290 4.915 4.640 -0.026 0.000 0.247 132 D C -1.891 174.473 176.300 0.106 0.000 1.094 132 D CA -1.522 52.499 54.000 0.036 0.000 0.925 132 D CB 1.145 41.962 40.800 0.029 0.000 1.188 132 D HN -0.180 nan 8.370 nan 0.000 0.430 133 P HA 0.112 nan 4.420 nan 0.000 0.276 133 P C 0.449 177.785 177.300 0.059 0.000 1.261 133 P CA -0.328 62.756 63.100 -0.027 0.000 0.800 133 P CB 0.671 32.259 31.700 -0.187 0.000 1.066 134 T N -0.854 113.620 114.554 -0.133 0.000 2.833 134 T HA -0.080 4.255 4.350 -0.026 0.000 0.269 134 T C 0.645 175.218 174.700 -0.212 0.000 1.054 134 T CA 1.442 63.276 62.100 -0.443 0.000 1.135 134 T CB -0.161 68.475 68.868 -0.386 0.000 0.869 134 T HN 0.482 nan 8.240 nan 0.000 0.466 135 E N 0.615 120.806 120.200 -0.015 0.000 2.227 135 E HA 0.378 4.712 4.350 -0.026 0.000 0.268 135 E C -0.333 176.432 176.600 0.275 0.000 0.990 135 E CA -0.801 55.644 56.400 0.075 0.000 0.856 135 E CB 1.184 30.919 29.700 0.058 0.000 1.159 135 E HN 0.158 nan 8.360 nan 0.000 0.401 136 R N 2.400 123.002 120.500 0.171 0.000 2.538 136 R HA 0.034 4.358 4.340 -0.026 0.000 0.282 136 R C 0.075 176.561 176.300 0.310 0.000 1.009 136 R CA 0.489 56.681 56.100 0.153 0.000 1.063 136 R CB -0.015 30.216 30.300 -0.115 0.000 0.945 136 R HN 0.562 nan 8.270 nan 0.000 0.414 137 H N 0.964 120.228 119.070 0.324 0.000 2.949 137 H HA 0.450 4.991 4.556 -0.026 0.000 0.356 137 H C -0.529 174.928 175.328 0.215 0.000 1.212 137 H CA -1.139 55.081 56.048 0.286 0.000 1.136 137 H CB 1.161 31.019 29.762 0.160 0.000 1.869 137 H HN 0.333 nan 8.280 nan 0.000 0.556 138 I N 0.768 121.385 120.570 0.077 0.000 2.377 138 I HA 0.529 4.684 4.170 -0.026 0.000 0.293 138 I C 0.382 176.458 176.117 -0.069 0.000 0.987 138 I CA -0.385 60.746 61.300 -0.282 0.000 1.185 138 I CB 1.867 39.694 38.000 -0.289 0.000 1.341 138 I HN 0.782 nan 8.210 nan 0.000 0.455 139 G N 6.255 114.980 108.800 -0.125 0.000 2.667 139 G HA2 0.687 4.631 3.960 -0.026 0.000 0.298 139 G HA3 0.687 4.631 3.960 -0.026 0.000 0.298 139 G C -1.074 173.820 174.900 -0.009 0.000 1.377 139 G CA -0.544 44.573 45.100 0.029 0.000 0.964 139 G HN 0.456 nan 8.290 nan 0.000 0.493 140 I N 2.036 122.625 120.570 0.032 0.000 2.297 140 I HA 0.218 4.373 4.170 -0.026 0.000 0.291 140 I C -0.865 175.284 176.117 0.053 0.000 1.033 140 I CA -0.654 60.681 61.300 0.058 0.000 1.253 140 I CB 1.318 39.361 38.000 0.071 0.000 1.396 140 I HN 0.206 nan 8.210 nan 0.000 0.476 141 D N 6.633 127.078 120.400 0.074 0.000 2.233 141 D HA 0.369 4.994 4.640 -0.026 0.000 0.240 141 D C -0.439 175.914 176.300 0.089 0.000 1.074 141 D CA -0.198 53.821 54.000 0.032 0.000 0.838 141 D CB 2.609 43.438 40.800 0.048 0.000 1.124 141 D HN 0.059 nan 8.370 nan 0.000 0.475 142 V N 3.902 123.832 119.914 0.027 0.000 2.340 142 V HA 0.220 4.325 4.120 -0.026 0.000 0.277 142 V C 0.528 176.659 176.094 0.062 0.000 1.017 142 V CA -0.723 61.626 62.300 0.080 0.000 0.820 142 V CB 0.629 32.486 31.823 0.058 0.000 1.028 142 V HN 0.567 nan 8.190 nan 0.000 0.436 143 N N 1.616 120.437 118.700 0.201 0.000 2.863 143 N HA -0.177 4.548 4.740 -0.026 0.000 0.245 143 N C 0.054 175.602 175.510 0.063 0.000 1.001 143 N CA 1.665 54.901 53.050 0.309 0.000 0.901 143 N CB -0.511 38.077 38.487 0.169 0.000 1.124 143 N HN 0.786 nan 8.380 nan 0.000 0.582 144 S N -0.657 114.705 115.700 -0.564 0.000 2.535 144 S HA 0.468 4.923 4.470 -0.026 0.000 0.272 144 S C 0.410 174.266 174.600 -1.241 0.000 1.149 144 S CA -0.626 57.070 58.200 -0.839 0.000 0.888 144 S CB 1.095 64.096 63.200 -0.332 0.000 1.110 144 S HN 0.105 nan 8.310 nan 0.000 0.463 145 I N 3.397 123.212 120.570 -1.259 0.000 3.241 145 I HA 0.189 4.343 4.170 -0.026 0.000 0.280 145 I C 1.097 176.754 176.117 -0.767 0.000 1.320 145 I CA 0.885 61.623 61.300 -0.937 0.000 1.413 145 I CB -0.336 37.123 38.000 -0.902 0.000 1.060 145 I HN 0.569 nan 8.210 nan 0.000 0.500 146 R N 0.865 121.019 120.500 -0.577 0.000 2.565 146 R HA 0.265 4.589 4.340 -0.026 0.000 0.286 146 R C -0.022 176.183 176.300 -0.159 0.000 1.256 146 R CA -0.182 55.753 56.100 -0.275 0.000 1.238 146 R CB 0.096 30.302 30.300 -0.156 0.000 1.153 146 R HN 0.290 nan 8.270 nan 0.000 0.553 147 S N 4.290 119.936 115.700 -0.089 0.000 2.599 147 S HA -0.097 4.358 4.470 -0.026 0.000 0.303 147 S C 1.453 176.041 174.600 -0.019 0.000 1.267 147 S CA -0.460 57.720 58.200 -0.033 0.000 1.055 147 S CB 0.635 63.856 63.200 0.036 0.000 0.790 147 S HN 0.543 nan 8.310 nan 0.000 0.500 148 I N 1.477 122.040 120.570 -0.011 0.000 2.756 148 I HA 0.095 4.250 4.170 -0.026 0.000 0.262 148 I C 1.000 177.126 176.117 0.016 0.000 1.225 148 I CA 1.429 62.730 61.300 0.002 0.000 1.472 148 I CB -0.857 37.151 38.000 0.012 0.000 1.094 148 I HN 0.766 nan 8.210 nan 0.000 0.454 149 K N -0.557 119.857 120.400 0.024 0.000 2.639 149 K HA 0.279 4.583 4.320 -0.026 0.000 0.279 149 K C -0.922 175.705 176.600 0.045 0.000 0.976 149 K CA -0.337 55.970 56.287 0.032 0.000 0.861 149 K CB 1.302 33.824 32.500 0.037 0.000 1.436 149 K HN 0.012 nan 8.250 nan 0.000 0.400 150 T N -1.711 112.875 114.554 0.053 0.000 2.731 150 T HA 0.626 4.960 4.350 -0.026 0.000 0.300 150 T C -1.194 173.568 174.700 0.104 0.000 1.283 150 T CA -0.636 61.516 62.100 0.087 0.000 1.005 150 T CB 1.914 70.831 68.868 0.081 0.000 1.420 150 T HN 0.486 nan 8.240 nan 0.000 0.503 151 T N -0.013 114.633 114.554 0.154 0.000 2.932 151 T HA 0.502 4.837 4.350 -0.026 0.000 0.318 151 T C -1.134 173.713 174.700 0.245 0.000 1.265 151 T CA -0.764 61.443 62.100 0.178 0.000 1.036 151 T CB 1.809 70.786 68.868 0.181 0.000 1.209 151 T HN 0.931 nan 8.240 nan 0.000 0.484 152 R N 2.285 122.932 120.500 0.245 0.000 2.570 152 R HA 0.234 4.559 4.340 -0.026 0.000 0.277 152 R C -1.311 175.167 176.300 0.297 0.000 1.039 152 R CA -0.174 56.082 56.100 0.259 0.000 1.065 152 R CB 0.358 30.788 30.300 0.217 0.000 0.964 152 R HN 0.589 nan 8.270 nan 0.000 0.428 153 W N 5.936 127.204 121.300 -0.052 0.000 2.619 153 W HA 0.287 4.932 4.660 -0.026 0.000 0.327 153 W C -1.470 174.902 176.519 -0.245 0.000 1.027 153 W CA -1.377 55.710 57.345 -0.430 0.000 1.233 153 W CB 1.343 30.656 29.460 -0.244 0.000 1.370 153 W HN 0.562 nan 8.180 nan 0.000 0.453 154 D N 6.795 126.942 120.400 -0.422 0.000 2.517 154 D HA 0.022 4.647 4.640 -0.026 0.000 0.220 154 D C -0.200 175.843 176.300 -0.429 0.000 1.158 154 D CA -0.143 53.730 54.000 -0.212 0.000 0.992 154 D CB -0.296 40.614 40.800 0.183 0.000 1.058 154 D HN 0.279 nan 8.370 nan 0.000 0.516 155 F N 2.383 121.718 119.950 -1.026 0.000 2.593 155 F HA -0.013 4.498 4.527 -0.026 0.000 0.393 155 F C -0.407 175.141 175.800 -0.419 0.000 1.037 155 F CA -0.059 57.381 58.000 -0.933 0.000 1.195 155 F CB 0.444 38.857 39.000 -0.978 0.000 1.034 155 F HN -0.051 nan 8.300 nan 0.000 0.552 156 V N 7.740 127.047 119.914 -1.012 0.000 2.384 156 V HA 0.150 4.255 4.120 -0.026 0.000 0.287 156 V C 0.117 175.496 176.094 -1.192 0.000 1.020 156 V CA -1.117 60.575 62.300 -1.013 0.000 0.850 156 V CB 1.338 32.501 31.823 -1.099 0.000 0.987 156 V HN 0.821 nan 8.190 nan 0.000 0.436 157 N N 3.566 121.670 118.700 -0.993 0.000 2.497 157 N HA 0.263 4.988 4.740 -0.026 0.000 0.268 157 N C 1.203 176.564 175.510 -0.248 0.000 1.171 157 N CA 0.864 53.552 53.050 -0.603 0.000 0.948 157 N CB 0.743 39.115 38.487 -0.192 0.000 1.069 157 N HN 1.042 nan 8.380 nan 0.000 0.460 158 G N 1.733 110.484 108.800 -0.082 0.000 2.189 158 G HA2 -0.237 3.708 3.960 -0.026 0.000 0.267 158 G HA3 -0.237 3.708 3.960 -0.026 0.000 0.267 158 G C -0.185 174.714 174.900 -0.002 0.000 0.975 158 G CA 0.168 45.266 45.100 -0.004 0.000 0.644 158 G HN 0.615 nan 8.290 nan 0.000 0.537 159 E N 0.653 120.838 120.200 -0.024 0.000 2.277 159 E HA 0.383 4.717 4.350 -0.026 0.000 0.274 159 E C 0.206 176.887 176.600 0.135 0.000 1.022 159 E CA -0.912 55.512 56.400 0.040 0.000 0.853 159 E CB 0.497 30.185 29.700 -0.020 0.000 1.086 159 E HN 0.225 nan 8.360 nan 0.000 0.397 160 N N 0.590 119.339 118.700 0.082 0.000 2.470 160 N HA 0.262 4.987 4.740 -0.026 0.000 0.268 160 N C -0.753 174.678 175.510 -0.131 0.000 1.136 160 N CA -0.036 52.998 53.050 -0.027 0.000 0.961 160 N CB 0.954 39.429 38.487 -0.021 0.000 1.067 160 N HN 0.406 nan 8.380 nan 0.000 0.468 161 A N 2.186 124.699 122.820 -0.511 0.000 2.317 161 A HA 0.415 4.720 4.320 -0.026 0.000 0.327 161 A C -0.189 176.983 177.584 -0.687 0.000 1.178 161 A CA -0.647 50.871 52.037 -0.865 0.000 0.817 161 A CB 0.633 18.704 19.000 -1.548 0.000 1.189 161 A HN 0.637 nan 8.150 nan 0.000 0.489 162 E N 1.682 121.598 120.200 -0.473 0.000 2.073 162 E HA 0.422 4.756 4.350 -0.026 0.000 0.269 162 E C -0.983 175.413 176.600 -0.341 0.000 0.917 162 E CA -0.388 55.817 56.400 -0.325 0.000 0.757 162 E CB 1.609 31.202 29.700 -0.179 0.000 1.111 162 E HN 0.440 nan 8.360 nan 0.000 0.410 163 V N 3.796 123.427 119.914 -0.472 0.000 2.644 163 V HA 0.362 4.466 4.120 -0.026 0.000 0.295 163 V C -0.392 175.454 176.094 -0.414 0.000 1.053 163 V CA -0.718 61.272 62.300 -0.516 0.000 0.987 163 V CB 1.396 32.628 31.823 -0.984 0.000 1.006 163 V HN 0.459 nan 8.190 nan 0.000 0.472 164 L N 6.090 127.176 121.223 -0.228 0.000 2.491 164 L HA 0.628 4.953 4.340 -0.026 0.000 0.267 164 L C -0.977 175.857 176.870 -0.059 0.000 0.971 164 L CA 0.230 54.993 54.840 -0.128 0.000 0.857 164 L CB 1.237 43.246 42.059 -0.082 0.000 1.226 164 L HN 0.543 nan 8.230 nan 0.000 0.408 165 I N 3.839 124.392 120.570 -0.029 0.000 2.441 165 I HA 0.699 4.853 4.170 -0.026 0.000 0.295 165 I C -0.260 175.870 176.117 0.022 0.000 0.994 165 I CA -0.490 60.833 61.300 0.037 0.000 1.144 165 I CB 2.288 40.343 38.000 0.092 0.000 1.314 165 I HN 0.718 nan 8.210 nan 0.000 0.445 166 T N 2.102 116.640 114.554 -0.028 0.000 2.952 166 T HA 0.478 4.812 4.350 -0.026 0.000 0.305 166 T C -1.400 173.164 174.700 -0.226 0.000 1.064 166 T CA -0.725 61.288 62.100 -0.146 0.000 1.008 166 T CB 1.671 70.464 68.868 -0.124 0.000 1.078 166 T HN 0.430 nan 8.240 nan 0.000 0.459 167 Y N 2.237 122.124 120.300 -0.688 0.000 2.376 167 Y HA 0.599 5.136 4.550 -0.023 0.000 0.340 167 Y C -1.131 174.537 175.900 -0.387 0.000 0.965 167 Y CA -0.950 56.773 58.100 -0.628 0.000 1.078 167 Y CB 1.823 39.613 38.460 -1.116 0.000 1.193 167 Y HN 0.850 nan 8.280 nan 0.000 0.452 168 D N 3.204 123.068 120.400 -0.892 0.000 2.440 168 D HA 0.239 4.864 4.640 -0.026 0.000 0.239 168 D C 0.229 176.098 176.300 -0.718 0.000 1.084 168 D CA -0.122 53.532 54.000 -0.578 0.000 0.843 168 D CB 1.962 42.545 40.800 -0.362 0.000 1.097 168 D HN 0.671 nan 8.370 nan 0.000 0.531 169 S N 1.964 117.439 115.700 -0.376 0.000 2.365 169 S HA -0.225 4.230 4.470 -0.026 0.000 0.225 169 S C 1.999 176.521 174.600 -0.131 0.000 1.039 169 S CA 1.849 59.963 58.200 -0.142 0.000 1.033 169 S CB -0.213 63.001 63.200 0.024 0.000 0.887 169 S HN 0.730 nan 8.310 nan 0.000 0.447 170 S N 1.977 117.601 115.700 -0.128 0.000 2.348 170 S HA -0.158 4.296 4.470 -0.026 0.000 0.221 170 S C 2.040 176.576 174.600 -0.106 0.000 1.033 170 S CA 1.737 59.883 58.200 -0.090 0.000 1.010 170 S CB -1.342 61.812 63.200 -0.077 0.000 0.891 170 S HN 0.710 nan 8.310 nan 0.000 0.442 171 T N -1.230 113.231 114.554 -0.155 0.000 3.100 171 T HA 0.222 4.556 4.350 -0.026 0.000 0.253 171 T C 0.700 175.300 174.700 -0.165 0.000 1.118 171 T CA 0.357 62.373 62.100 -0.139 0.000 1.058 171 T CB -0.704 68.082 68.868 -0.137 0.000 0.953 171 T HN 0.484 nan 8.240 nan 0.000 0.515 172 N N 0.711 119.248 118.700 -0.271 0.000 2.713 172 N HA -0.129 4.595 4.740 -0.026 0.000 0.251 172 N C -0.492 174.888 175.510 -0.217 0.000 1.117 172 N CA 0.332 53.233 53.050 -0.248 0.000 0.770 172 N CB -1.415 37.069 38.487 -0.006 0.000 1.137 172 N HN 0.505 nan 8.380 nan 0.000 0.566 173 L N 1.722 122.757 121.223 -0.314 0.000 2.315 173 L HA 0.192 4.517 4.340 -0.026 0.000 0.283 173 L C 0.087 176.880 176.870 -0.128 0.000 1.089 173 L CA -0.238 54.504 54.840 -0.164 0.000 0.833 173 L CB 0.585 42.556 42.059 -0.147 0.000 1.170 173 L HN 0.035 nan 8.230 nan 0.000 0.442 174 L N 6.468 127.737 121.223 0.077 0.000 2.289 174 L HA 0.503 4.828 4.340 -0.026 0.000 0.285 174 L C -0.616 176.294 176.870 0.067 0.000 1.049 174 L CA -0.203 54.733 54.840 0.160 0.000 0.804 174 L CB 1.649 43.861 42.059 0.255 0.000 1.195 174 L HN 0.225 nan 8.230 nan 0.000 0.428 175 V N 5.074 125.011 119.914 0.038 0.000 2.524 175 V HA 0.804 4.909 4.120 -0.026 0.000 0.297 175 V C -0.153 175.963 176.094 0.037 0.000 1.035 175 V CA -0.530 61.785 62.300 0.025 0.000 0.867 175 V CB 1.285 33.101 31.823 -0.011 0.000 1.004 175 V HN 0.996 nan 8.190 nan 0.000 0.426 176 A N 3.863 126.714 122.820 0.052 0.000 2.337 176 A HA 0.997 5.301 4.320 -0.026 0.000 0.329 176 A C -0.019 177.600 177.584 0.058 0.000 1.146 176 A CA -0.277 51.797 52.037 0.062 0.000 0.800 176 A CB 1.659 20.702 19.000 0.071 0.000 1.220 176 A HN 1.209 nan 8.150 nan 0.000 0.472 177 S N 1.264 116.996 115.700 0.054 0.000 2.588 177 S HA 0.818 5.273 4.470 -0.026 0.000 0.275 177 S C -1.078 173.552 174.600 0.050 0.000 1.130 177 S CA -0.637 57.599 58.200 0.060 0.000 0.855 177 S CB 1.359 64.571 63.200 0.021 0.000 1.116 177 S HN 1.516 nan 8.310 nan 0.000 0.472 178 L N 1.947 123.227 121.223 0.095 0.000 2.445 178 L HA 0.904 5.229 4.340 -0.026 0.000 0.262 178 L C -1.572 175.339 176.870 0.069 0.000 0.974 178 L CA -0.781 54.075 54.840 0.026 0.000 0.822 178 L CB 1.966 44.045 42.059 0.032 0.000 1.339 178 L HN 1.052 nan 8.230 nan 0.000 0.409 179 V N 0.844 120.707 119.914 -0.085 0.000 2.888 179 V HA 0.558 4.663 4.120 -0.026 0.000 0.309 179 V C -1.970 174.059 176.094 -0.108 0.000 1.114 179 V CA -0.492 61.788 62.300 -0.033 0.000 0.940 179 V CB 1.978 33.781 31.823 -0.034 0.000 1.021 179 V HN 0.678 nan 8.190 nan 0.000 0.426 180 Y N 4.657 125.008 120.300 0.085 0.000 2.491 180 Y HA 0.519 5.053 4.550 -0.025 0.000 0.334 180 Y C -1.868 174.037 175.900 0.008 0.000 0.969 180 Y CA -1.976 56.151 58.100 0.044 0.000 1.241 180 Y CB 1.968 40.483 38.460 0.092 0.000 1.105 180 Y HN 0.513 nan 8.280 nan 0.000 0.503 181 P HA -0.211 nan 4.420 nan 0.000 0.218 181 P C 1.521 178.858 177.300 0.061 0.000 1.148 181 P CA 2.059 65.193 63.100 0.056 0.000 0.822 181 P CB 0.317 32.031 31.700 0.025 0.000 0.784 182 S N -1.080 114.668 115.700 0.080 0.000 2.368 182 S HA -0.154 4.300 4.470 -0.026 0.000 0.224 182 S C 1.811 176.429 174.600 0.031 0.000 1.029 182 S CA 0.886 59.112 58.200 0.044 0.000 0.988 182 S CB -1.019 62.200 63.200 0.031 0.000 0.838 182 S HN 0.099 nan 8.310 nan 0.000 0.462 183 Q N 0.944 120.778 119.800 0.057 0.000 2.402 183 Q HA 0.250 4.575 4.340 -0.026 0.000 0.206 183 Q C 0.119 176.146 176.000 0.045 0.000 0.919 183 Q CA 0.382 56.202 55.803 0.028 0.000 0.923 183 Q CB -0.298 28.442 28.738 0.003 0.000 1.048 183 Q HN 0.760 nan 8.270 nan 0.000 0.515 184 K N 0.765 121.206 120.400 0.067 0.000 3.230 184 K HA -0.133 4.171 4.320 -0.026 0.000 0.285 184 K C -0.050 176.562 176.600 0.020 0.000 1.196 184 K CA 0.906 57.214 56.287 0.036 0.000 0.838 184 K CB -2.487 30.019 32.500 0.010 0.000 1.262 184 K HN 0.499 nan 8.250 nan 0.000 0.492 185 T N -1.573 113.023 114.554 0.070 0.000 2.927 185 T HA 0.693 5.028 4.350 -0.026 0.000 0.281 185 T C 0.070 174.691 174.700 -0.131 0.000 0.998 185 T CA -0.109 61.974 62.100 -0.030 0.000 1.019 185 T CB 2.059 71.000 68.868 0.123 0.000 1.061 185 T HN 0.269 nan 8.240 nan 0.000 0.518 186 S N 0.193 115.572 115.700 -0.535 0.000 2.537 186 S HA 0.746 5.200 4.470 -0.026 0.000 0.271 186 S C -1.662 172.415 174.600 -0.873 0.000 1.148 186 S CA -1.044 56.878 58.200 -0.462 0.000 0.868 186 S CB 0.854 63.934 63.200 -0.199 0.000 1.115 186 S HN 0.689 nan 8.310 nan 0.000 0.461 187 F N 0.908 120.916 119.950 0.097 0.000 2.601 187 F HA 0.786 5.298 4.527 -0.025 0.000 0.309 187 F C -0.413 175.423 175.800 0.059 0.000 1.089 187 F CA -0.932 57.133 58.000 0.109 0.000 0.940 187 F CB 1.717 40.825 39.000 0.179 0.000 1.273 187 F HN 0.766 nan 8.300 nan 0.000 0.450 188 I N 1.903 122.597 120.570 0.207 0.000 2.827 188 I HA 0.825 4.980 4.170 -0.026 0.000 0.298 188 I C -1.809 174.373 176.117 0.108 0.000 1.235 188 I CA -0.824 60.549 61.300 0.121 0.000 1.021 188 I CB 2.123 40.161 38.000 0.064 0.000 1.259 188 I HN 0.418 nan 8.210 nan 0.000 0.427 189 V N 4.029 123.989 119.914 0.077 0.000 3.049 189 V HA 0.792 4.897 4.120 -0.026 0.000 0.309 189 V C -0.939 175.184 176.094 0.049 0.000 1.148 189 V CA -0.572 61.767 62.300 0.065 0.000 0.990 189 V CB 1.931 33.787 31.823 0.055 0.000 1.039 189 V HN 0.824 nan 8.190 nan 0.000 0.430 190 S N 0.710 116.436 115.700 0.043 0.000 2.562 190 S HA 0.807 5.262 4.470 -0.026 0.000 0.274 190 S C -1.554 173.067 174.600 0.035 0.000 1.160 190 S CA -0.633 57.588 58.200 0.035 0.000 0.933 190 S CB 2.349 65.560 63.200 0.018 0.000 1.100 190 S HN 0.847 nan 8.310 nan 0.000 0.468 191 D N 0.888 121.314 120.400 0.043 0.000 2.599 191 D HA 0.613 5.238 4.640 -0.026 0.000 0.252 191 D C -0.943 175.389 176.300 0.054 0.000 1.232 191 D CA -0.114 53.912 54.000 0.043 0.000 0.819 191 D CB 2.319 43.148 40.800 0.049 0.000 1.401 191 D HN 0.757 nan 8.370 nan 0.000 0.429 192 T N -0.905 113.677 114.554 0.047 0.000 2.806 192 T HA 0.666 5.000 4.350 -0.026 0.000 0.290 192 T C -0.142 174.615 174.700 0.095 0.000 0.966 192 T CA -0.519 61.616 62.100 0.059 0.000 1.060 192 T CB 0.825 69.710 68.868 0.028 0.000 0.927 192 T HN 0.115 nan 8.240 nan 0.000 0.485 193 V N 2.664 122.680 119.914 0.171 0.000 2.735 193 V HA 0.470 4.575 4.120 -0.026 0.000 0.310 193 V C -0.672 175.534 176.094 0.188 0.000 1.061 193 V CA -0.947 61.448 62.300 0.158 0.000 0.913 193 V CB 2.028 33.947 31.823 0.160 0.000 1.005 193 V HN 1.009 nan 8.190 nan 0.000 0.428 194 D N 3.369 123.820 120.400 0.083 0.000 2.467 194 D HA 0.309 4.933 4.640 -0.026 0.000 0.220 194 D C 0.731 177.004 176.300 -0.046 0.000 1.103 194 D CA -0.426 53.600 54.000 0.043 0.000 0.886 194 D CB 1.348 42.142 40.800 -0.011 0.000 1.025 194 D HN 0.208 nan 8.370 nan 0.000 0.514 195 L N 3.738 124.916 121.223 -0.074 0.000 2.079 195 L HA -0.134 4.191 4.340 -0.026 0.000 0.210 195 L C 2.173 178.834 176.870 -0.348 0.000 1.081 195 L CA 1.499 56.233 54.840 -0.177 0.000 0.752 195 L CB -0.629 41.308 42.059 -0.204 0.000 0.896 195 L HN 0.485 nan 8.230 nan 0.000 0.433 196 K N -0.976 119.083 120.400 -0.570 0.000 2.103 196 K HA -0.145 4.159 4.320 -0.026 0.000 0.207 196 K C 2.130 178.340 176.600 -0.650 0.000 1.048 196 K CA 1.616 57.217 56.287 -1.142 0.000 0.930 196 K CB -0.184 31.730 32.500 -0.975 0.000 0.716 196 K HN 0.270 nan 8.250 nan 0.000 0.444 197 S N 0.525 116.036 115.700 -0.316 0.000 2.383 197 S HA -0.101 4.354 4.470 -0.026 0.000 0.227 197 S C 1.964 176.537 174.600 -0.045 0.000 1.026 197 S CA 1.308 59.420 58.200 -0.146 0.000 0.981 197 S CB 0.089 63.240 63.200 -0.082 0.000 0.818 197 S HN 0.273 nan 8.310 nan 0.000 0.472 198 V N 0.160 120.061 119.914 -0.022 0.000 3.212 198 V HA 0.402 4.507 4.120 -0.026 0.000 0.244 198 V C 0.216 176.429 176.094 0.200 0.000 1.151 198 V CA 0.229 62.587 62.300 0.095 0.000 1.119 198 V CB 0.002 31.872 31.823 0.079 0.000 0.838 198 V HN 0.260 nan 8.190 nan 0.000 0.470 199 L N 2.627 123.920 121.223 0.117 0.000 2.360 199 L HA 0.512 4.837 4.340 -0.026 0.000 0.271 199 L C -2.177 174.892 176.870 0.331 0.000 1.057 199 L CA -1.943 53.012 54.840 0.192 0.000 0.803 199 L CB 1.567 43.718 42.059 0.154 0.000 1.207 199 L HN 0.149 nan 8.230 nan 0.000 0.445 200 P HA 0.151 nan 4.420 nan 0.000 0.278 200 P C -0.233 177.223 177.300 0.261 0.000 1.258 200 P CA -0.466 62.772 63.100 0.231 0.000 0.811 200 P CB 0.958 32.672 31.700 0.024 0.000 1.063 201 E N -0.076 120.049 120.200 -0.124 0.000 2.118 201 E HA -0.149 4.186 4.350 -0.026 0.000 0.195 201 E C -0.204 176.106 176.600 -0.483 0.000 0.992 201 E CA 1.534 57.532 56.400 -0.671 0.000 0.804 201 E CB -0.082 29.168 29.700 -0.751 0.000 0.741 201 E HN 0.473 nan 8.360 nan 0.000 0.458 202 W N 0.146 121.371 121.300 -0.124 0.000 2.632 202 W HA 0.420 5.065 4.660 -0.026 0.000 0.328 202 W C -0.668 175.816 176.519 -0.060 0.000 1.044 202 W CA -0.774 56.525 57.345 -0.077 0.000 1.225 202 W CB 1.448 30.853 29.460 -0.092 0.000 1.396 202 W HN -0.290 nan 8.180 nan 0.000 0.499 203 V N -0.459 119.529 119.914 0.124 0.000 3.114 203 V HA 0.734 4.839 4.120 -0.026 0.000 0.308 203 V C -0.370 175.719 176.094 -0.007 0.000 1.168 203 V CA -1.165 61.149 62.300 0.022 0.000 1.015 203 V CB 1.513 33.319 31.823 -0.028 0.000 1.050 203 V HN 0.365 nan 8.190 nan 0.000 0.433 204 S N 0.794 116.428 115.700 -0.110 0.000 2.616 204 S HA 0.811 5.266 4.470 -0.026 0.000 0.277 204 S C -0.486 174.063 174.600 -0.086 0.000 1.234 204 S CA -0.489 57.633 58.200 -0.130 0.000 1.028 204 S CB 1.657 64.620 63.200 -0.395 0.000 0.988 204 S HN 0.827 nan 8.310 nan 0.000 0.522 205 V N 1.328 121.294 119.914 0.087 0.000 2.709 205 V HA 0.889 4.993 4.120 -0.026 0.000 0.308 205 V C 0.505 176.755 176.094 0.260 0.000 1.062 205 V CA 0.405 62.714 62.300 0.014 0.000 0.901 205 V CB 1.556 33.235 31.823 -0.239 0.000 1.003 205 V HN 1.109 nan 8.190 nan 0.000 0.425 206 G N 3.870 112.493 108.800 -0.294 0.000 2.512 206 G HA2 0.369 4.313 3.960 -0.026 0.000 0.181 206 G HA3 0.369 4.313 3.960 -0.026 0.000 0.181 206 G C -1.847 172.218 174.900 -1.392 0.000 1.173 206 G CA -0.426 44.176 45.100 -0.830 0.000 0.988 206 G HN 0.435 nan 8.290 nan 0.000 0.485 207 F N 0.136 119.592 119.950 -0.823 0.000 2.593 207 F HA 0.871 5.381 4.527 -0.029 0.000 0.320 207 F C 0.429 175.872 175.800 -0.594 0.000 1.060 207 F CA -0.772 56.837 58.000 -0.651 0.000 0.940 207 F CB 2.582 41.188 39.000 -0.655 0.000 1.268 207 F HN 0.528 nan 8.300 nan 0.000 0.475 208 S N 0.719 116.320 115.700 -0.165 0.000 2.541 208 S HA 0.926 5.381 4.470 -0.026 0.000 0.271 208 S C -1.560 172.979 174.600 -0.102 0.000 1.133 208 S CA -0.298 57.805 58.200 -0.162 0.000 0.876 208 S CB 1.539 64.659 63.200 -0.134 0.000 1.105 208 S HN 1.136 nan 8.310 nan 0.000 0.470 209 A N 1.966 124.729 122.820 -0.094 0.000 2.605 209 A HA 0.853 5.157 4.320 -0.026 0.000 0.294 209 A C -0.622 176.935 177.584 -0.044 0.000 1.062 209 A CA -0.478 51.516 52.037 -0.070 0.000 0.682 209 A CB 1.329 20.263 19.000 -0.110 0.000 1.278 209 A HN 1.205 nan 8.150 nan 0.000 0.410 210 T N -1.206 113.337 114.554 -0.019 0.000 2.883 210 T HA 0.853 5.187 4.350 -0.026 0.000 0.301 210 T C -0.152 174.548 174.700 -0.000 0.000 1.158 210 T CA -0.069 62.030 62.100 -0.002 0.000 1.007 210 T CB 1.446 70.330 68.868 0.026 0.000 1.186 210 T HN 1.656 nan 8.240 nan 0.000 0.499 211 T N -1.211 113.345 114.554 0.003 0.000 2.940 211 T HA 0.750 5.084 4.350 -0.026 0.000 0.288 211 T C 0.842 175.547 174.700 0.009 0.000 1.033 211 T CA -0.565 61.536 62.100 0.002 0.000 1.033 211 T CB 1.065 69.933 68.868 0.001 0.000 1.079 211 T HN 1.106 nan 8.240 nan 0.000 0.496 212 G N 0.256 109.058 108.800 0.003 0.000 2.559 212 G HA2 0.356 4.301 3.960 -0.026 0.000 0.235 212 G HA3 0.356 4.301 3.960 -0.026 0.000 0.235 212 G C 0.899 175.805 174.900 0.010 0.000 1.266 212 G CA -0.458 44.644 45.100 0.004 0.000 0.847 212 G HN 1.060 nan 8.290 nan 0.000 0.583 213 I N -1.547 119.031 120.570 0.015 0.000 3.684 213 I HA 0.229 4.384 4.170 -0.026 0.000 0.304 213 I C -0.255 175.868 176.117 0.011 0.000 1.278 213 I CA -0.421 60.891 61.300 0.019 0.000 1.272 213 I CB -0.253 37.766 38.000 0.031 0.000 1.029 213 I HN 0.061 nan 8.210 nan 0.000 0.458 214 N N 1.879 120.582 118.700 0.005 0.000 2.296 214 N HA 0.255 4.979 4.740 -0.026 0.000 0.294 214 N C 0.083 175.594 175.510 0.001 0.000 1.033 214 N CA -0.652 52.399 53.050 0.002 0.000 0.839 214 N CB 2.026 40.512 38.487 -0.002 0.000 1.395 214 N HN 0.002 nan 8.380 nan 0.000 0.479 215 K N 1.261 121.663 120.400 0.002 0.000 2.324 215 K HA -0.274 4.031 4.320 -0.026 0.000 0.215 215 K C 1.361 177.962 176.600 0.002 0.000 0.924 215 K CA 2.548 58.836 56.287 0.002 0.000 0.953 215 K CB -0.379 32.122 32.500 0.002 0.000 1.058 215 K HN 0.733 nan 8.250 nan 0.000 0.504 216 G N 0.074 108.874 108.800 0.000 0.000 3.314 216 G HA2 0.023 3.967 3.960 -0.026 0.000 0.238 216 G HA3 0.023 3.967 3.960 -0.026 0.000 0.238 216 G C -0.502 174.397 174.900 -0.002 0.000 1.184 216 G CA -0.285 44.816 45.100 0.001 0.000 0.806 216 G HN 0.334 nan 8.290 nan 0.000 0.536 217 N N 0.483 119.180 118.700 -0.005 0.000 2.816 217 N HA 0.464 5.189 4.740 -0.026 0.000 0.236 217 N C -0.906 174.599 175.510 -0.008 0.000 1.076 217 N CA -0.446 52.597 53.050 -0.011 0.000 0.902 217 N CB 2.158 40.636 38.487 -0.015 0.000 1.149 217 N HN 0.113 nan 8.380 nan 0.000 0.506 218 V N -0.817 119.094 119.914 -0.004 0.000 3.087 218 V HA 0.721 4.826 4.120 -0.026 0.000 0.306 218 V C -1.027 175.074 176.094 0.011 0.000 1.187 218 V CA -0.983 61.318 62.300 0.002 0.000 0.999 218 V CB 2.215 34.042 31.823 0.008 0.000 1.049 218 V HN 0.562 nan 8.190 nan 0.000 0.431 219 E N 0.879 121.090 120.200 0.018 0.000 2.430 219 E HA 0.640 4.975 4.350 -0.026 0.000 0.279 219 E C -1.046 175.580 176.600 0.044 0.000 1.003 219 E CA -0.671 55.758 56.400 0.049 0.000 0.801 219 E CB 2.159 31.889 29.700 0.050 0.000 1.313 219 E HN 0.977 nan 8.360 nan 0.000 0.459 220 T N -0.208 114.385 114.554 0.066 0.000 2.909 220 T HA 0.457 4.791 4.350 -0.026 0.000 0.286 220 T C -0.205 174.522 174.700 0.045 0.000 1.002 220 T CA -0.962 61.162 62.100 0.041 0.000 1.074 220 T CB 0.577 69.473 68.868 0.047 0.000 0.984 220 T HN 0.433 nan 8.240 nan 0.000 0.495 221 N N 2.814 121.509 118.700 -0.008 0.000 2.682 221 N HA 0.274 4.998 4.740 -0.026 0.000 0.252 221 N C -1.578 173.870 175.510 -0.104 0.000 1.081 221 N CA -0.485 52.536 53.050 -0.049 0.000 0.844 221 N CB 1.355 39.785 38.487 -0.094 0.000 1.167 221 N HN 0.626 nan 8.380 nan 0.000 0.523 222 D N 0.879 121.249 120.400 -0.051 0.000 2.256 222 D HA 0.342 4.966 4.640 -0.026 0.000 0.246 222 D C 0.007 176.239 176.300 -0.113 0.000 1.042 222 D CA -0.336 53.604 54.000 -0.099 0.000 0.841 222 D CB 2.837 43.619 40.800 -0.029 0.000 1.223 222 D HN -0.030 nan 8.370 nan 0.000 0.470 223 V N 2.698 122.437 119.914 -0.291 0.000 2.435 223 V HA 0.254 4.358 4.120 -0.026 0.000 0.290 223 V C 1.255 177.303 176.094 -0.077 0.000 1.030 223 V CA -0.560 61.566 62.300 -0.290 0.000 0.881 223 V CB 1.754 33.118 31.823 -0.765 0.000 0.983 223 V HN 0.474 nan 8.190 nan 0.000 0.445 224 L N 2.827 124.158 121.223 0.180 0.000 2.515 224 L HA 0.323 4.648 4.340 -0.026 0.000 0.223 224 L C 0.714 177.898 176.870 0.522 0.000 1.079 224 L CA 0.472 55.503 54.840 0.318 0.000 0.857 224 L CB 0.540 42.712 42.059 0.189 0.000 1.050 224 L HN 0.827 nan 8.230 nan 0.000 0.476 225 S N -1.907 114.139 115.700 0.578 0.000 2.565 225 S HA 0.493 4.948 4.470 -0.026 0.000 0.274 225 S C -2.138 172.872 174.600 0.683 0.000 1.144 225 S CA -0.737 57.757 58.200 0.490 0.000 0.849 225 S CB 2.243 65.612 63.200 0.281 0.000 1.103 225 S HN 0.159 nan 8.310 nan 0.000 0.455 226 W N 2.166 123.682 121.300 0.360 0.000 3.217 226 W HA 0.754 5.393 4.660 -0.034 0.000 0.323 226 W C -1.582 175.015 176.519 0.130 0.000 1.216 226 W CA -0.054 57.551 57.345 0.434 0.000 1.194 226 W CB 1.754 31.648 29.460 0.725 0.000 1.397 226 W HN 1.479 nan 8.180 nan 0.000 0.537 227 S N 5.277 121.037 115.700 0.100 0.000 2.603 227 S HA 0.736 5.191 4.470 -0.026 0.000 0.274 227 S C -2.018 172.224 174.600 -0.597 0.000 1.168 227 S CA -0.472 57.460 58.200 -0.446 0.000 0.963 227 S CB 1.036 64.127 63.200 -0.182 0.000 1.078 227 S HN 0.528 nan 8.310 nan 0.000 0.477 228 F N 2.848 121.912 119.950 -1.477 0.000 2.579 228 F HA 0.887 5.403 4.527 -0.017 0.000 0.324 228 F C -0.644 174.646 175.800 -0.850 0.000 1.058 228 F CA 0.032 57.338 58.000 -1.157 0.000 0.944 228 F CB 2.141 40.159 39.000 -1.637 0.000 1.245 228 F HN 1.085 nan 8.300 nan 0.000 0.477 229 A N 2.880 124.882 122.820 -1.364 0.000 2.491 229 A HA 0.606 4.910 4.320 -0.026 0.000 0.293 229 A C -1.612 175.582 177.584 -0.650 0.000 1.047 229 A CA -0.387 51.279 52.037 -0.619 0.000 0.735 229 A CB 1.322 20.183 19.000 -0.232 0.000 1.281 229 A HN 0.816 nan 8.150 nan 0.000 0.398 230 S N 1.359 116.952 115.700 -0.177 0.000 2.547 230 S HA 0.712 5.166 4.470 -0.026 0.000 0.281 230 S C -1.110 173.537 174.600 0.079 0.000 1.118 230 S CA -0.511 57.715 58.200 0.044 0.000 0.947 230 S CB 1.299 64.681 63.200 0.303 0.000 1.053 230 S HN 0.839 nan 8.310 nan 0.000 0.482 231 K N 4.200 124.650 120.400 0.084 0.000 2.535 231 K HA 0.534 4.839 4.320 -0.026 0.000 0.253 231 K C -1.735 174.911 176.600 0.077 0.000 0.953 231 K CA -0.777 55.546 56.287 0.061 0.000 0.863 231 K CB 1.108 33.625 32.500 0.027 0.000 1.111 231 K HN 0.522 nan 8.250 nan 0.000 0.431 232 L N 3.999 125.261 121.223 0.064 0.000 2.272 232 L HA 0.445 4.769 4.340 -0.026 0.000 0.289 232 L C -0.385 176.513 176.870 0.046 0.000 1.032 232 L CA 0.997 55.872 54.840 0.059 0.000 0.810 232 L CB 0.881 42.953 42.059 0.023 0.000 1.205 232 L HN 0.929 nan 8.230 nan 0.000 0.422 233 S N 0.000 115.732 115.700 0.053 0.000 2.498 233 S HA 0.000 4.455 4.470 -0.026 0.000 0.327 233 S CA 0.000 58.226 58.200 0.043 0.000 1.107 233 S CB 0.000 63.223 63.200 0.038 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517