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 1uzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.026 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 E N 2.462 122.672 120.200 0.017 0.000 2.115 2 E HA 0.683 5.027 4.350 -0.010 0.000 0.282 2 E C -0.740 175.866 176.600 0.009 0.000 0.987 2 E CA -0.128 56.293 56.400 0.035 0.000 0.797 2 E CB 1.391 31.124 29.700 0.055 0.000 1.086 2 E HN 0.736 nan 8.360 nan 0.000 0.397 3 T N 4.606 119.172 114.554 0.020 0.000 2.907 3 T HA 0.582 4.926 4.350 -0.010 0.000 0.292 3 T C -0.886 173.814 174.700 -0.001 0.000 1.043 3 T CA -0.590 61.489 62.100 -0.036 0.000 1.003 3 T CB 1.048 69.913 68.868 -0.006 0.000 1.084 3 T HN 0.547 nan 8.240 nan 0.000 0.483 4 I N 2.069 122.602 120.570 -0.061 0.000 2.752 4 I HA 0.677 4.841 4.170 -0.010 0.000 0.295 4 I C -1.309 174.804 176.117 -0.006 0.000 1.219 4 I CA -0.225 61.107 61.300 0.052 0.000 1.030 4 I CB 1.724 39.821 38.000 0.162 0.000 1.259 4 I HN 0.845 nan 8.210 nan 0.000 0.423 5 S N 5.511 121.245 115.700 0.057 0.000 2.567 5 S HA 0.804 5.268 4.470 -0.010 0.000 0.270 5 S C -1.163 173.414 174.600 -0.040 0.000 1.152 5 S CA -0.720 57.466 58.200 -0.024 0.000 0.835 5 S CB 1.859 65.132 63.200 0.120 0.000 1.115 5 S HN 0.836 nan 8.310 nan 0.000 0.459 6 F N -1.652 118.156 119.950 -0.237 0.000 2.668 6 F HA 0.907 5.429 4.527 -0.009 0.000 0.309 6 F C -0.812 174.713 175.800 -0.458 0.000 1.117 6 F CA -0.859 56.884 58.000 -0.428 0.000 0.951 6 F CB 1.489 40.073 39.000 -0.692 0.000 1.323 6 F HN 0.793 nan 8.300 nan 0.000 0.451 7 S N 1.697 117.240 115.700 -0.262 0.000 2.689 7 S HA 0.695 5.158 4.470 -0.010 0.000 0.274 7 S C -2.100 172.282 174.600 -0.363 0.000 1.176 7 S CA -0.378 57.691 58.200 -0.218 0.000 1.014 7 S CB 0.240 63.358 63.200 -0.138 0.000 1.071 7 S HN 0.542 nan 8.310 nan 0.000 0.478 8 F N 3.588 123.596 119.950 0.097 0.000 2.347 8 F HA 0.303 4.823 4.527 -0.010 0.000 0.366 8 F C 1.669 177.421 175.800 -0.080 0.000 1.107 8 F CA -0.741 57.234 58.000 -0.041 0.000 1.058 8 F CB 1.624 40.504 39.000 -0.200 0.000 1.236 8 F HN 0.659 nan 8.300 nan 0.000 0.456 9 S N 1.055 116.813 115.700 0.097 0.000 2.447 9 S HA -0.069 4.395 4.470 -0.010 0.000 0.233 9 S C 0.280 174.918 174.600 0.064 0.000 1.006 9 S CA 0.864 59.108 58.200 0.072 0.000 0.957 9 S CB -0.566 62.669 63.200 0.058 0.000 0.773 9 S HN 0.753 nan 8.310 nan 0.000 0.507 10 E N -1.134 119.089 120.200 0.037 0.000 2.407 10 E HA 0.535 4.878 4.350 -0.010 0.000 0.279 10 E C -1.640 174.910 176.600 -0.082 0.000 1.012 10 E CA -1.155 55.255 56.400 0.017 0.000 0.800 10 E CB 0.277 30.044 29.700 0.112 0.000 1.276 10 E HN 0.083 nan 8.360 nan 0.000 0.452 11 F N 1.109 121.150 119.950 0.151 0.000 2.399 11 F HA 0.266 4.787 4.527 -0.010 0.000 0.342 11 F C 0.371 176.193 175.800 0.035 0.000 1.106 11 F CA -0.154 57.868 58.000 0.036 0.000 1.196 11 F CB 1.180 40.171 39.000 -0.014 0.000 1.163 11 F HN 0.338 nan 8.300 nan 0.000 0.547 12 E N 4.149 124.447 120.200 0.162 0.000 2.129 12 E HA 0.314 4.658 4.350 -0.010 0.000 0.268 12 E C -2.550 174.098 176.600 0.080 0.000 0.900 12 E CA -2.224 54.247 56.400 0.119 0.000 0.755 12 E CB 1.012 30.787 29.700 0.125 0.000 1.117 12 E HN 0.240 nan 8.360 nan 0.000 0.410 13 P HA 0.064 nan 4.420 nan 0.000 0.271 13 P C 0.777 178.095 177.300 0.029 0.000 1.216 13 P CA 0.483 63.605 63.100 0.037 0.000 0.771 13 P CB 0.821 32.542 31.700 0.035 0.000 0.864 14 G N 2.468 111.276 108.800 0.013 0.000 2.217 14 G HA2 -0.281 3.672 3.960 -0.010 0.000 0.246 14 G HA3 -0.281 3.672 3.960 -0.010 0.000 0.246 14 G C 0.343 175.253 174.900 0.016 0.000 0.990 14 G CA -0.106 45.000 45.100 0.011 0.000 0.627 14 G HN 0.694 nan 8.290 nan 0.000 0.522 15 N N 0.664 119.380 118.700 0.027 0.000 2.405 15 N HA 0.268 5.002 4.740 -0.010 0.000 0.260 15 N C 1.255 176.773 175.510 0.013 0.000 1.152 15 N CA 0.041 53.118 53.050 0.045 0.000 0.948 15 N CB 0.091 38.635 38.487 0.095 0.000 1.111 15 N HN 0.242 nan 8.380 nan 0.000 0.485 16 N N 2.335 121.038 118.700 0.005 0.000 2.585 16 N HA -0.107 4.627 4.740 -0.010 0.000 0.188 16 N C 0.036 175.512 175.510 -0.057 0.000 1.102 16 N CA 0.623 53.656 53.050 -0.028 0.000 0.920 16 N CB 0.166 38.635 38.487 -0.030 0.000 0.963 16 N HN 0.588 nan 8.380 nan 0.000 0.447 17 D N -0.118 120.271 120.400 -0.019 0.000 2.371 17 D HA 0.049 4.683 4.640 -0.010 0.000 0.221 17 D C -0.108 176.125 176.300 -0.111 0.000 0.986 17 D CA 0.585 54.543 54.000 -0.070 0.000 0.899 17 D CB 0.268 41.168 40.800 0.167 0.000 0.902 17 D HN 0.275 nan 8.370 nan 0.000 0.530 18 L N -0.139 121.037 121.223 -0.079 0.000 2.410 18 L HA 0.326 4.659 4.340 -0.010 0.000 0.270 18 L C -0.265 176.565 176.870 -0.067 0.000 0.983 18 L CA -0.466 54.330 54.840 -0.073 0.000 0.822 18 L CB 2.544 44.531 42.059 -0.120 0.000 1.285 18 L HN -0.356 nan 8.230 nan 0.000 0.409 19 T N 4.016 118.540 114.554 -0.050 0.000 2.794 19 T HA 0.579 4.923 4.350 -0.010 0.000 0.280 19 T C -0.167 174.505 174.700 -0.046 0.000 0.987 19 T CA -0.402 61.667 62.100 -0.051 0.000 0.993 19 T CB 1.170 70.009 68.868 -0.049 0.000 0.939 19 T HN 0.257 nan 8.240 nan 0.000 0.449 20 L N 3.456 124.644 121.223 -0.058 0.000 2.322 20 L HA 0.548 4.882 4.340 -0.010 0.000 0.279 20 L C 0.236 177.070 176.870 -0.060 0.000 1.036 20 L CA -0.788 54.010 54.840 -0.071 0.000 0.807 20 L CB 1.257 43.267 42.059 -0.083 0.000 1.226 20 L HN 0.498 nan 8.230 nan 0.000 0.433 21 Q N 1.130 120.892 119.800 -0.063 0.000 2.397 21 Q HA 0.584 4.918 4.340 -0.010 0.000 0.275 21 Q C 0.302 176.257 176.000 -0.074 0.000 1.090 21 Q CA -0.288 55.479 55.803 -0.060 0.000 0.809 21 Q CB 2.640 31.351 28.738 -0.046 0.000 1.362 21 Q HN 0.826 nan 8.270 nan 0.000 0.431 22 G N 1.360 110.116 108.800 -0.074 0.000 2.583 22 G HA2 -0.401 3.553 3.960 -0.010 0.000 0.292 22 G HA3 -0.401 3.553 3.960 -0.010 0.000 0.292 22 G C 0.615 175.467 174.900 -0.080 0.000 1.203 22 G CA 0.337 45.387 45.100 -0.083 0.000 0.987 22 G HN 0.867 nan 8.290 nan 0.000 0.554 23 A N 0.556 123.326 122.820 -0.084 0.000 2.167 23 A HA 0.649 4.963 4.320 -0.010 0.000 0.214 23 A C 1.886 179.424 177.584 -0.076 0.000 1.151 23 A CA 1.624 53.616 52.037 -0.075 0.000 0.735 23 A CB -0.822 18.136 19.000 -0.071 0.000 0.802 23 A HN 2.516 nan 8.150 nan 0.000 0.467 24 A N -0.025 122.741 122.820 -0.091 0.000 2.584 24 A HA 0.391 4.705 4.320 -0.010 0.000 0.239 24 A C -0.010 177.511 177.584 -0.105 0.000 1.043 24 A CA 0.804 52.774 52.037 -0.112 0.000 0.756 24 A CB -0.332 18.590 19.000 -0.130 0.000 0.963 24 A HN 0.493 nan 8.150 nan 0.000 0.511 25 I N 2.029 122.529 120.570 -0.117 0.000 2.692 25 I HA 0.304 4.468 4.170 -0.010 0.000 0.293 25 I C -0.781 175.268 176.117 -0.112 0.000 1.200 25 I CA -0.368 60.875 61.300 -0.094 0.000 1.036 25 I CB 2.141 40.105 38.000 -0.060 0.000 1.258 25 I HN 0.529 nan 8.210 nan 0.000 0.421 26 I N 4.723 125.242 120.570 -0.085 0.000 2.330 26 I HA 0.229 4.393 4.170 -0.010 0.000 0.289 26 I C 0.578 176.694 176.117 -0.002 0.000 1.001 26 I CA -0.397 60.869 61.300 -0.057 0.000 1.193 26 I CB 1.804 39.788 38.000 -0.027 0.000 1.345 26 I HN 0.590 nan 8.210 nan 0.000 0.461 27 T N 1.491 116.057 114.554 0.020 0.000 2.828 27 T HA 0.069 4.413 4.350 -0.010 0.000 0.290 27 T C 0.768 175.503 174.700 0.059 0.000 1.019 27 T CA -0.400 61.723 62.100 0.038 0.000 1.031 27 T CB 1.419 70.317 68.868 0.051 0.000 1.001 27 T HN 0.534 nan 8.240 nan 0.000 0.531 28 Q N 0.699 120.530 119.800 0.052 0.000 2.226 28 Q HA -0.072 4.262 4.340 -0.010 0.000 0.204 28 Q C 2.292 178.335 176.000 0.072 0.000 0.975 28 Q CA 1.820 57.656 55.803 0.055 0.000 0.866 28 Q CB -0.516 28.248 28.738 0.043 0.000 0.915 28 Q HN 0.915 nan 8.270 nan 0.000 0.440 29 S N -2.147 113.602 115.700 0.082 0.000 2.607 29 S HA 0.198 4.662 4.470 -0.010 0.000 0.224 29 S C 1.292 175.972 174.600 0.135 0.000 0.969 29 S CA 0.386 58.645 58.200 0.099 0.000 0.927 29 S CB 0.143 63.403 63.200 0.101 0.000 0.772 29 S HN 0.537 nan 8.310 nan 0.000 0.533 30 G N -0.048 108.841 108.800 0.148 0.000 2.131 30 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.223 30 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.223 30 G C -0.108 174.972 174.900 0.300 0.000 0.990 30 G CA -0.067 45.156 45.100 0.205 0.000 0.671 30 G HN 0.667 nan 8.290 nan 0.000 0.521 31 V N 0.979 121.034 119.914 0.234 0.000 2.483 31 V HA 0.681 4.795 4.120 -0.010 0.000 0.295 31 V C 0.411 176.520 176.094 0.026 0.000 1.035 31 V CA -0.888 61.538 62.300 0.210 0.000 0.896 31 V CB 1.762 33.687 31.823 0.170 0.000 0.986 31 V HN 0.447 nan 8.190 nan 0.000 0.447 32 L N 5.218 126.344 121.223 -0.162 0.000 2.261 32 L HA 0.401 4.735 4.340 -0.010 0.000 0.289 32 L C 0.152 176.841 176.870 -0.301 0.000 1.059 32 L CA 0.448 55.010 54.840 -0.464 0.000 0.816 32 L CB 0.772 42.106 42.059 -1.208 0.000 1.191 32 L HN 0.694 nan 8.230 nan 0.000 0.431 33 Q N 5.474 125.157 119.800 -0.194 0.000 2.456 33 Q HA 0.219 4.553 4.340 -0.010 0.000 0.234 33 Q C 0.872 176.799 176.000 -0.121 0.000 1.061 33 Q CA -0.213 55.518 55.803 -0.121 0.000 0.896 33 Q CB 1.263 29.962 28.738 -0.064 0.000 1.233 33 Q HN 0.812 nan 8.270 nan 0.000 0.506 34 L N 0.980 122.134 121.223 -0.115 0.000 2.046 34 L HA -0.098 4.236 4.340 -0.010 0.000 0.208 34 L C 1.206 178.044 176.870 -0.054 0.000 1.077 34 L CA 1.108 55.882 54.840 -0.110 0.000 0.747 34 L CB -0.182 41.809 42.059 -0.114 0.000 0.896 34 L HN 0.562 nan 8.230 nan 0.000 0.432 35 T N -2.658 111.910 114.554 0.024 0.000 2.823 35 T HA 0.262 4.606 4.350 -0.010 0.000 0.279 35 T C -0.282 174.433 174.700 0.026 0.000 0.998 35 T CA -0.937 61.192 62.100 0.047 0.000 0.994 35 T CB 2.098 71.076 68.868 0.183 0.000 0.960 35 T HN -0.021 nan 8.240 nan 0.000 0.448 36 K N 2.444 122.845 120.400 0.001 0.000 2.530 36 K HA 0.045 4.359 4.320 -0.010 0.000 0.280 36 K C -0.510 176.100 176.600 0.017 0.000 1.004 36 K CA -0.114 56.170 56.287 -0.005 0.000 1.071 36 K CB 0.128 32.613 32.500 -0.024 0.000 0.876 36 K HN 0.503 nan 8.250 nan 0.000 0.487 37 I N 4.531 125.108 120.570 0.012 0.000 2.330 37 I HA 0.138 4.302 4.170 -0.010 0.000 0.289 37 I C 0.429 176.560 176.117 0.023 0.000 1.001 37 I CA -0.621 60.692 61.300 0.022 0.000 1.193 37 I CB 0.832 38.842 38.000 0.016 0.000 1.345 37 I HN 0.744 nan 8.210 nan 0.000 0.461 38 N N 3.978 122.700 118.700 0.037 0.000 2.260 38 N HA -0.035 4.699 4.740 -0.010 0.000 0.230 38 N C 0.964 176.494 175.510 0.032 0.000 1.323 38 N CA -0.333 52.740 53.050 0.039 0.000 0.897 38 N CB 0.570 39.096 38.487 0.064 0.000 1.146 38 N HN 0.452 nan 8.380 nan 0.000 0.460 39 Q N 0.843 120.661 119.800 0.031 0.000 2.152 39 Q HA -0.231 4.103 4.340 -0.010 0.000 0.206 39 Q C 0.644 176.661 176.000 0.029 0.000 0.985 39 Q CA 1.779 57.598 55.803 0.027 0.000 0.863 39 Q CB -0.839 27.914 28.738 0.026 0.000 0.904 39 Q HN 0.657 nan 8.270 nan 0.000 0.422 40 N N 0.075 118.797 118.700 0.037 0.000 2.501 40 N HA 0.142 4.876 4.740 -0.010 0.000 0.195 40 N C 0.727 176.255 175.510 0.029 0.000 1.213 40 N CA 0.620 53.691 53.050 0.036 0.000 0.864 40 N CB 0.037 38.552 38.487 0.047 0.000 0.999 40 N HN 0.442 nan 8.380 nan 0.000 0.454 41 G N -0.919 107.897 108.800 0.027 0.000 2.153 41 G HA2 -0.308 3.645 3.960 -0.010 0.000 0.252 41 G HA3 -0.308 3.645 3.960 -0.010 0.000 0.252 41 G C -0.245 174.663 174.900 0.014 0.000 0.994 41 G CA 0.433 45.545 45.100 0.021 0.000 0.698 41 G HN 0.388 nan 8.290 nan 0.000 0.521 42 M N 1.041 120.656 119.600 0.024 0.000 2.528 42 M HA 0.403 4.876 4.480 -0.010 0.000 0.321 42 M C -2.272 174.056 176.300 0.047 0.000 1.153 42 M CA -2.273 53.037 55.300 0.016 0.000 0.951 42 M CB 2.462 35.072 32.600 0.017 0.000 1.705 42 M HN -0.085 nan 8.290 nan 0.000 0.451 43 P HA 0.108 nan 4.420 nan 0.000 0.267 43 P C -1.119 176.264 177.300 0.138 0.000 1.209 43 P CA -0.026 63.116 63.100 0.070 0.000 0.763 43 P CB 0.413 32.137 31.700 0.040 0.000 0.816 44 A N 5.845 128.740 122.820 0.124 0.000 2.327 44 A HA 0.487 4.801 4.320 -0.010 0.000 0.283 44 A C 0.474 178.174 177.584 0.194 0.000 1.127 44 A CA -0.832 51.298 52.037 0.155 0.000 0.810 44 A CB 0.149 19.172 19.000 0.038 0.000 1.066 44 A HN 0.658 nan 8.150 nan 0.000 0.492 45 W N 0.909 122.253 121.300 0.074 0.000 1.966 45 W HA 0.416 5.069 4.660 -0.011 0.000 0.367 45 W C -0.257 176.317 176.519 0.090 0.000 1.451 45 W CA -0.171 57.223 57.345 0.081 0.000 1.538 45 W CB -0.601 28.894 29.460 0.058 0.000 1.251 45 W HN 0.802 nan 8.180 nan 0.000 0.671 46 D N 0.370 120.845 120.400 0.126 0.000 2.686 46 D HA -0.218 4.416 4.640 -0.010 0.000 0.235 46 D C -0.857 175.344 176.300 -0.165 0.000 1.160 46 D CA 1.439 55.396 54.000 -0.072 0.000 0.645 46 D CB -0.989 39.434 40.800 -0.628 0.000 1.039 46 D HN 0.564 nan 8.370 nan 0.000 0.423 47 S N -0.500 115.166 115.700 -0.058 0.000 2.526 47 S HA 0.816 5.280 4.470 -0.010 0.000 0.293 47 S C -0.745 173.806 174.600 -0.081 0.000 1.092 47 S CA -0.226 57.925 58.200 -0.083 0.000 0.980 47 S CB 1.857 65.034 63.200 -0.040 0.000 1.048 47 S HN 0.137 nan 8.310 nan 0.000 0.483 48 T N 2.543 117.029 114.554 -0.113 0.000 2.971 48 T HA 0.722 5.066 4.350 -0.010 0.000 0.304 48 T C -0.378 174.251 174.700 -0.119 0.000 1.038 48 T CA -0.658 61.365 62.100 -0.129 0.000 1.007 48 T CB 1.490 70.258 68.868 -0.167 0.000 1.055 48 T HN 0.900 nan 8.240 nan 0.000 0.451 49 G N 2.154 110.882 108.800 -0.120 0.000 2.696 49 G HA2 0.795 4.749 3.960 -0.010 0.000 0.295 49 G HA3 0.795 4.749 3.960 -0.010 0.000 0.295 49 G C -1.536 173.293 174.900 -0.120 0.000 1.398 49 G CA -0.946 44.087 45.100 -0.112 0.000 0.920 49 G HN 0.664 nan 8.290 nan 0.000 0.492 50 R N -0.556 119.885 120.500 -0.099 0.000 2.781 50 R HA 0.821 5.155 4.340 -0.010 0.000 0.269 50 R C -1.469 174.791 176.300 -0.066 0.000 1.025 50 R CA -0.954 55.108 56.100 -0.064 0.000 0.914 50 R CB 2.188 32.495 30.300 0.011 0.000 1.236 50 R HN 0.546 nan 8.270 nan 0.000 0.465 51 T N 0.976 115.500 114.554 -0.050 0.000 2.952 51 T HA 0.610 4.954 4.350 -0.010 0.000 0.305 51 T C -1.571 173.159 174.700 0.051 0.000 1.064 51 T CA -0.605 61.471 62.100 -0.039 0.000 1.008 51 T CB 0.979 69.777 68.868 -0.117 0.000 1.078 51 T HN 0.370 nan 8.240 nan 0.000 0.459 52 L N 3.831 125.104 121.223 0.082 0.000 2.381 52 L HA 0.540 4.874 4.340 -0.010 0.000 0.268 52 L C -0.916 176.040 176.870 0.142 0.000 0.997 52 L CA -1.348 53.556 54.840 0.108 0.000 0.818 52 L CB 1.839 43.916 42.059 0.029 0.000 1.310 52 L HN 0.651 nan 8.230 nan 0.000 0.416 53 Y N 1.197 121.504 120.300 0.012 0.000 2.526 53 Y HA -0.015 4.530 4.550 -0.009 0.000 0.330 53 Y C 1.392 177.241 175.900 -0.086 0.000 1.156 53 Y CA 0.163 58.172 58.100 -0.151 0.000 1.419 53 Y CB 1.082 39.388 38.460 -0.257 0.000 1.250 53 Y HN 0.682 nan 8.280 nan 0.000 0.540 54 T N 4.390 118.641 114.554 -0.504 0.000 2.881 54 T HA -0.098 4.246 4.350 -0.010 0.000 0.270 54 T C 0.243 174.716 174.700 -0.378 0.000 1.068 54 T CA 1.239 63.112 62.100 -0.378 0.000 1.131 54 T CB -0.169 68.503 68.868 -0.327 0.000 0.871 54 T HN 0.432 nan 8.240 nan 0.000 0.479 55 K N 2.570 122.587 120.400 -0.638 0.000 2.183 55 K HA 0.286 4.600 4.320 -0.010 0.000 0.274 55 K C -2.643 173.990 176.600 0.054 0.000 1.009 55 K CA -2.128 54.011 56.287 -0.246 0.000 0.888 55 K CB 1.029 33.422 32.500 -0.179 0.000 1.078 55 K HN 0.097 nan 8.250 nan 0.000 0.459 56 P HA 0.045 nan 4.420 nan 0.000 0.275 56 P C -0.555 176.980 177.300 0.391 0.000 1.228 56 P CA -0.351 62.886 63.100 0.228 0.000 0.786 56 P CB 0.893 32.712 31.700 0.197 0.000 0.927 57 V N 3.348 123.433 119.914 0.285 0.000 2.427 57 V HA 0.172 4.286 4.120 -0.010 0.000 0.286 57 V C 0.637 176.720 176.094 -0.019 0.000 1.034 57 V CA -0.571 61.830 62.300 0.167 0.000 0.893 57 V CB 0.579 32.433 31.823 0.051 0.000 0.982 57 V HN 0.614 nan 8.190 nan 0.000 0.452 58 H N 3.841 122.596 119.070 -0.524 0.000 2.969 58 H HA 0.219 4.769 4.556 -0.010 0.000 0.269 58 H C 0.735 175.792 175.328 -0.452 0.000 1.223 58 H CA -0.549 54.817 56.048 -1.137 0.000 1.400 58 H CB 0.981 29.919 29.762 -1.374 0.000 1.500 58 H HN 0.680 nan 8.280 nan 0.000 0.486 59 I N 6.624 127.106 120.570 -0.146 0.000 2.703 59 I HA 0.022 4.186 4.170 -0.010 0.000 0.259 59 I C -0.280 175.930 176.117 0.156 0.000 1.151 59 I CA 0.394 61.727 61.300 0.055 0.000 1.470 59 I CB 0.197 38.293 38.000 0.159 0.000 1.112 59 I HN 0.562 nan 8.210 nan 0.000 0.437 60 W N -0.278 120.897 121.300 -0.208 0.000 3.146 60 W HA 0.404 5.058 4.660 -0.010 0.000 0.319 60 W C -1.890 174.502 176.519 -0.212 0.000 1.258 60 W CA -1.160 56.076 57.345 -0.182 0.000 1.189 60 W CB 0.220 29.657 29.460 -0.039 0.000 1.412 60 W HN -0.215 nan 8.180 nan 0.000 0.567 61 D N 3.451 123.778 120.400 -0.121 0.000 2.425 61 D HA 0.159 4.793 4.640 -0.010 0.000 0.240 61 D C 1.035 177.268 176.300 -0.111 0.000 1.080 61 D CA -0.404 53.463 54.000 -0.222 0.000 0.836 61 D CB 1.717 42.433 40.800 -0.141 0.000 1.125 61 D HN 0.305 nan 8.370 nan 0.000 0.525 62 M N 2.704 122.088 119.600 -0.359 0.000 2.080 62 M HA -0.155 4.318 4.480 -0.010 0.000 0.260 62 M C 1.360 177.686 176.300 0.044 0.000 1.068 62 M CA 1.709 56.924 55.300 -0.142 0.000 1.109 62 M CB -0.630 31.833 32.600 -0.227 0.000 1.342 62 M HN 0.369 nan 8.290 nan 0.000 0.405 63 T N 0.207 114.766 114.554 0.009 0.000 2.652 63 T HA -0.135 4.209 4.350 -0.010 0.000 0.267 63 T C 1.648 176.381 174.700 0.055 0.000 1.039 63 T CA 2.587 64.710 62.100 0.037 0.000 1.153 63 T CB -0.721 68.165 68.868 0.030 0.000 0.863 63 T HN 0.651 nan 8.240 nan 0.000 0.428 64 T N -1.324 113.261 114.554 0.052 0.000 3.054 64 T HA 0.348 4.692 4.350 -0.010 0.000 0.259 64 T C 1.845 176.595 174.700 0.083 0.000 1.092 64 T CA 0.928 63.062 62.100 0.055 0.000 1.121 64 T CB -0.277 68.612 68.868 0.036 0.000 0.912 64 T HN 0.619 nan 8.240 nan 0.000 0.489 65 G N 1.925 110.806 108.800 0.135 0.000 2.148 65 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.254 65 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.254 65 G C 0.220 175.223 174.900 0.171 0.000 0.981 65 G CA 0.423 45.640 45.100 0.195 0.000 0.670 65 G HN 1.167 nan 8.290 nan 0.000 0.528 66 T N -2.010 112.624 114.554 0.133 0.000 2.909 66 T HA 0.686 5.030 4.350 -0.010 0.000 0.289 66 T C -0.047 174.741 174.700 0.146 0.000 1.005 66 T CA -0.368 61.789 62.100 0.094 0.000 1.084 66 T CB 2.832 71.718 68.868 0.030 0.000 0.975 66 T HN 0.839 nan 8.240 nan 0.000 0.509 67 V N 1.678 121.664 119.914 0.120 0.000 2.588 67 V HA 0.708 4.822 4.120 -0.010 0.000 0.304 67 V C 0.501 176.678 176.094 0.139 0.000 1.042 67 V CA -1.227 61.174 62.300 0.168 0.000 0.877 67 V CB 1.457 33.373 31.823 0.154 0.000 0.996 67 V HN 1.334 nan 8.190 nan 0.000 0.425 68 A N 3.388 126.312 122.820 0.172 0.000 2.322 68 A HA 0.728 5.042 4.320 -0.010 0.000 0.269 68 A C 0.357 178.111 177.584 0.283 0.000 1.094 68 A CA -0.141 51.996 52.037 0.167 0.000 0.807 68 A CB 0.516 19.598 19.000 0.136 0.000 1.047 68 A HN 0.761 nan 8.150 nan 0.000 0.487 69 S N 0.015 115.818 115.700 0.172 0.000 2.565 69 S HA 0.802 5.266 4.470 -0.010 0.000 0.290 69 S C -0.670 174.043 174.600 0.187 0.000 1.150 69 S CA -0.246 58.014 58.200 0.099 0.000 1.058 69 S CB 0.713 63.883 63.200 -0.050 0.000 1.032 69 S HN 0.797 nan 8.310 nan 0.000 0.510 70 F N -0.421 119.580 119.950 0.086 0.000 2.685 70 F HA 0.837 5.359 4.527 -0.008 0.000 0.315 70 F C -0.856 174.877 175.800 -0.111 0.000 1.126 70 F CA -1.003 56.944 58.000 -0.089 0.000 0.950 70 F CB 1.363 40.301 39.000 -0.103 0.000 1.360 70 F HN 0.538 nan 8.300 nan 0.000 0.469 71 E N 0.357 120.531 120.200 -0.042 0.000 2.352 71 E HA 0.512 4.856 4.350 -0.010 0.000 0.280 71 E C -2.002 174.484 176.600 -0.189 0.000 0.930 71 E CA -0.645 55.710 56.400 -0.076 0.000 0.765 71 E CB 2.560 32.197 29.700 -0.104 0.000 1.219 71 E HN 0.927 nan 8.360 nan 0.000 0.434 72 T N 2.788 117.316 114.554 -0.043 0.000 2.912 72 T HA 0.598 4.942 4.350 -0.010 0.000 0.299 72 T C -1.447 173.309 174.700 0.093 0.000 1.052 72 T CA -0.565 61.553 62.100 0.030 0.000 0.996 72 T CB 0.922 69.829 68.868 0.066 0.000 1.070 72 T HN 0.428 nan 8.240 nan 0.000 0.465 73 R N 2.722 123.354 120.500 0.220 0.000 2.673 73 R HA 0.757 5.091 4.340 -0.010 0.000 0.281 73 R C -1.439 175.140 176.300 0.466 0.000 0.991 73 R CA -0.788 55.409 56.100 0.162 0.000 0.896 73 R CB 1.895 32.227 30.300 0.053 0.000 1.201 73 R HN 0.658 nan 8.270 nan 0.000 0.457 74 F N -2.075 118.010 119.950 0.225 0.000 2.719 74 F HA 0.587 5.110 4.527 -0.008 0.000 0.309 74 F C -1.215 174.703 175.800 0.197 0.000 1.138 74 F CA -0.983 57.182 58.000 0.276 0.000 0.943 74 F CB 1.656 40.828 39.000 0.287 0.000 1.304 74 F HN 0.197 nan 8.300 nan 0.000 0.445 75 S N 1.796 117.764 115.700 0.447 0.000 2.482 75 S HA 0.838 5.302 4.470 -0.010 0.000 0.303 75 S C -1.229 173.669 174.600 0.496 0.000 1.091 75 S CA -0.620 57.757 58.200 0.295 0.000 1.057 75 S CB 1.356 64.707 63.200 0.253 0.000 1.031 75 S HN 0.760 nan 8.310 nan 0.000 0.485 76 F N -0.271 119.839 119.950 0.266 0.000 2.664 76 F HA 0.895 5.415 4.527 -0.011 0.000 0.317 76 F C -0.595 175.359 175.800 0.255 0.000 1.108 76 F CA -0.958 57.161 58.000 0.199 0.000 0.957 76 F CB 1.324 40.400 39.000 0.127 0.000 1.365 76 F HN 0.451 nan 8.300 nan 0.000 0.475 77 S N 1.600 117.559 115.700 0.431 0.000 2.547 77 S HA 0.800 5.264 4.470 -0.010 0.000 0.281 77 S C -1.534 173.289 174.600 0.373 0.000 1.118 77 S CA -0.587 57.833 58.200 0.366 0.000 0.947 77 S CB 1.002 64.470 63.200 0.448 0.000 1.053 77 S HN 0.696 nan 8.310 nan 0.000 0.482 78 I N 3.197 123.974 120.570 0.344 0.000 2.466 78 I HA 0.443 4.607 4.170 -0.010 0.000 0.289 78 I C -0.396 175.802 176.117 0.135 0.000 1.026 78 I CA -0.466 60.964 61.300 0.216 0.000 1.078 78 I CB 2.049 40.231 38.000 0.303 0.000 1.249 78 I HN 0.637 nan 8.210 nan 0.000 0.429 79 E N 5.951 126.176 120.200 0.042 0.000 2.155 79 E HA 0.325 4.669 4.350 -0.010 0.000 0.264 79 E C -1.157 175.435 176.600 -0.014 0.000 0.886 79 E CA -0.593 55.822 56.400 0.024 0.000 0.752 79 E CB 1.322 31.032 29.700 0.016 0.000 1.133 79 E HN 0.494 nan 8.360 nan 0.000 0.414 80 Q N 5.363 125.164 119.800 0.001 0.000 2.465 80 Q HA 0.189 4.523 4.340 -0.010 0.000 0.237 80 Q C -1.645 174.331 176.000 -0.040 0.000 1.051 80 Q CA -1.702 54.101 55.803 -0.000 0.000 0.874 80 Q CB 1.391 30.151 28.738 0.036 0.000 1.207 80 Q HN 0.490 nan 8.270 nan 0.000 0.508 81 P HA -0.151 nan 4.420 nan 0.000 0.222 81 P C -0.451 176.651 177.300 -0.329 0.000 1.153 81 P CA 1.174 64.102 63.100 -0.287 0.000 0.798 81 P CB 0.383 31.797 31.700 -0.477 0.000 0.796 82 Y N -1.234 119.075 120.300 0.015 0.000 2.487 82 Y HA 0.293 4.837 4.550 -0.010 0.000 0.337 82 Y C 2.106 178.010 175.900 0.007 0.000 1.076 82 Y CA -0.492 57.612 58.100 0.007 0.000 1.115 82 Y CB 0.853 39.312 38.460 -0.001 0.000 1.235 82 Y HN -0.362 nan 8.280 nan 0.000 0.468 83 T N 1.394 116.064 114.554 0.193 0.000 2.851 83 T HA -0.001 4.343 4.350 -0.010 0.000 0.262 83 T C 0.191 174.940 174.700 0.081 0.000 1.043 83 T CA 1.041 63.200 62.100 0.099 0.000 1.140 83 T CB -0.096 68.811 68.868 0.066 0.000 0.872 83 T HN 0.605 nan 8.240 nan 0.000 0.446 84 R N 1.138 121.680 120.500 0.070 0.000 2.698 84 R HA 0.562 4.896 4.340 -0.010 0.000 0.275 84 R C -3.203 173.064 176.300 -0.054 0.000 1.001 84 R CA -2.010 54.098 56.100 0.014 0.000 0.896 84 R CB 0.731 31.021 30.300 -0.017 0.000 1.218 84 R HN -0.074 nan 8.270 nan 0.000 0.462 85 P HA 0.107 nan 4.420 nan 0.000 0.274 85 P C -0.260 177.068 177.300 0.046 0.000 1.260 85 P CA -0.571 62.512 63.100 -0.029 0.000 0.793 85 P CB 0.687 32.338 31.700 -0.083 0.000 1.048 86 L N 1.258 122.538 121.223 0.095 0.000 2.514 86 L HA 0.113 4.447 4.340 -0.010 0.000 0.280 86 L C -1.416 175.562 176.870 0.180 0.000 1.223 86 L CA -1.377 53.558 54.840 0.158 0.000 0.864 86 L CB -0.670 41.536 42.059 0.245 0.000 1.118 86 L HN 0.367 nan 8.230 nan 0.000 0.494 87 P HA 0.385 nan 4.420 nan 0.000 0.274 87 P C -1.089 176.348 177.300 0.228 0.000 1.246 87 P CA -0.312 62.890 63.100 0.170 0.000 0.795 87 P CB 1.527 33.308 31.700 0.135 0.000 1.006 88 A N 0.494 123.423 122.820 0.182 0.000 2.567 88 A HA 0.399 4.713 4.320 -0.010 0.000 0.291 88 A C -0.293 177.433 177.584 0.236 0.000 1.048 88 A CA -0.444 51.700 52.037 0.178 0.000 0.661 88 A CB 0.531 19.467 19.000 -0.106 0.000 1.288 88 A HN 0.478 nan 8.150 nan 0.000 0.424 89 D N -0.498 120.038 120.400 0.227 0.000 2.469 89 D HA 0.420 5.054 4.640 -0.010 0.000 0.240 89 D C 0.760 177.157 176.300 0.161 0.000 1.087 89 D CA 1.550 55.650 54.000 0.167 0.000 0.876 89 D CB 1.538 42.402 40.800 0.107 0.000 1.160 89 D HN 1.468 nan 8.370 nan 0.000 0.497 90 G N 0.791 109.659 108.800 0.114 0.000 2.359 90 G HA2 0.265 4.219 3.960 -0.010 0.000 0.303 90 G HA3 0.265 4.219 3.960 -0.010 0.000 0.303 90 G C -1.874 172.861 174.900 -0.275 0.000 1.293 90 G CA -0.522 44.633 45.100 0.091 0.000 0.964 90 G HN 0.144 nan 8.290 nan 0.000 0.531 91 L N -2.315 118.868 121.223 -0.067 0.000 2.327 91 L HA 1.028 5.361 4.340 -0.010 0.000 0.258 91 L C -0.284 176.625 176.870 0.066 0.000 1.024 91 L CA -1.435 53.337 54.840 -0.113 0.000 0.825 91 L CB 1.819 43.785 42.059 -0.155 0.000 1.386 91 L HN 1.791 nan 8.230 nan 0.000 0.417 92 V N 0.747 120.698 119.914 0.063 0.000 3.147 92 V HA 0.604 4.718 4.120 -0.010 0.000 0.299 92 V C -1.822 174.423 176.094 0.251 0.000 1.302 92 V CA -0.521 61.912 62.300 0.222 0.000 1.015 92 V CB 2.161 34.076 31.823 0.154 0.000 1.086 92 V HN 0.918 nan 8.190 nan 0.000 0.437 93 F N 7.825 127.923 119.950 0.246 0.000 2.408 93 F HA 0.874 5.396 4.527 -0.009 0.000 0.344 93 F C -0.863 175.132 175.800 0.324 0.000 1.112 93 F CA -0.958 57.157 58.000 0.193 0.000 1.096 93 F CB 1.203 40.417 39.000 0.357 0.000 1.129 93 F HN 0.572 nan 8.300 nan 0.000 0.486 94 F N 4.425 123.926 119.950 -0.750 0.000 2.613 94 F HA 0.838 5.359 4.527 -0.010 0.000 0.314 94 F C -1.764 173.634 175.800 -0.670 0.000 1.075 94 F CA -1.918 55.723 58.000 -0.597 0.000 0.945 94 F CB 1.641 40.445 39.000 -0.327 0.000 1.310 94 F HN 0.360 nan 8.300 nan 0.000 0.467 95 M N 1.847 121.239 119.600 -0.347 0.000 2.326 95 M HA 0.734 5.208 4.480 -0.010 0.000 0.292 95 M C -0.309 175.961 176.300 -0.051 0.000 1.081 95 M CA -0.346 54.776 55.300 -0.296 0.000 0.919 95 M CB 2.303 34.752 32.600 -0.251 0.000 1.634 95 M HN 1.154 nan 8.290 nan 0.000 0.451 96 G N 2.194 110.983 108.800 -0.019 0.000 2.494 96 G HA2 0.580 4.534 3.960 -0.010 0.000 0.308 96 G HA3 0.580 4.534 3.960 -0.010 0.000 0.308 96 G C -3.460 171.479 174.900 0.066 0.000 1.263 96 G CA -0.887 44.249 45.100 0.060 0.000 0.840 96 G HN 0.314 nan 8.290 nan 0.000 0.479 97 P HA 0.172 nan 4.420 nan 0.000 0.264 97 P C 0.692 178.027 177.300 0.057 0.000 1.179 97 P CA 0.336 63.480 63.100 0.073 0.000 0.763 97 P CB 0.321 32.057 31.700 0.060 0.000 0.806 98 T N 0.334 114.920 114.554 0.054 0.000 2.856 98 T HA 0.116 4.460 4.350 -0.010 0.000 0.306 98 T C 0.330 175.035 174.700 0.009 0.000 1.062 98 T CA -0.674 61.444 62.100 0.031 0.000 1.083 98 T CB -0.007 68.875 68.868 0.023 0.000 0.984 98 T HN 0.352 nan 8.240 nan 0.000 0.542 99 K N -0.225 120.172 120.400 -0.004 0.000 3.071 99 K HA -0.154 4.160 4.320 -0.010 0.000 0.262 99 K C 0.553 177.152 176.600 -0.003 0.000 0.977 99 K CA 1.018 57.297 56.287 -0.014 0.000 0.721 99 K CB -2.699 29.782 32.500 -0.032 0.000 1.293 99 K HN 1.095 nan 8.250 nan 0.000 0.475 100 S N -0.315 115.397 115.700 0.021 0.000 2.614 100 S HA 0.553 5.017 4.470 -0.010 0.000 0.265 100 S C 0.315 174.919 174.600 0.005 0.000 1.303 100 S CA -0.625 57.587 58.200 0.020 0.000 1.000 100 S CB 1.877 65.111 63.200 0.057 0.000 0.935 100 S HN 0.112 nan 8.310 nan 0.000 0.551 101 K N 1.079 121.465 120.400 -0.023 0.000 2.281 101 K HA 0.564 4.878 4.320 -0.010 0.000 0.242 101 K C -2.827 173.726 176.600 -0.077 0.000 0.971 101 K CA -2.581 53.681 56.287 -0.043 0.000 0.834 101 K CB 0.574 33.045 32.500 -0.048 0.000 1.181 101 K HN 0.507 nan 8.250 nan 0.000 0.435 102 P HA 0.028 nan 4.420 nan 0.000 0.264 102 P C -0.517 176.697 177.300 -0.143 0.000 1.193 102 P CA 0.127 63.143 63.100 -0.140 0.000 0.763 102 P CB 0.628 32.253 31.700 -0.125 0.000 0.810 103 A N 4.310 127.021 122.820 -0.182 0.000 2.896 103 A HA 0.224 4.538 4.320 -0.010 0.000 0.232 103 A C 0.504 178.015 177.584 -0.123 0.000 1.809 103 A CA -0.187 51.762 52.037 -0.147 0.000 0.855 103 A CB -0.266 18.628 19.000 -0.178 0.000 1.773 103 A HN 0.516 nan 8.150 nan 0.000 0.644 104 Q N -0.179 119.567 119.800 -0.090 0.000 2.364 104 Q HA 0.330 4.664 4.340 -0.010 0.000 0.267 104 Q C 0.664 176.662 176.000 -0.004 0.000 0.999 104 Q CA 0.728 56.507 55.803 -0.040 0.000 0.886 104 Q CB 0.629 29.366 28.738 -0.002 0.000 1.243 104 Q HN 0.801 nan 8.270 nan 0.000 0.415 105 G N 0.726 109.434 108.800 -0.154 0.000 2.582 105 G HA2 0.295 4.249 3.960 -0.010 0.000 0.232 105 G HA3 0.295 4.249 3.960 -0.010 0.000 0.232 105 G C -0.647 174.207 174.900 -0.077 0.000 1.458 105 G CA -0.145 44.815 45.100 -0.232 0.000 1.062 105 G HN 0.609 nan 8.290 nan 0.000 0.566 106 Y N -1.492 118.833 120.300 0.041 0.000 2.896 106 Y HA -0.301 4.243 4.550 -0.010 0.000 0.466 106 Y C 2.376 178.270 175.900 -0.010 0.000 1.196 106 Y CA 0.709 58.811 58.100 0.004 0.000 2.514 106 Y CB -1.664 36.801 38.460 0.008 0.000 1.231 106 Y HN 0.809 nan 8.280 nan 0.000 0.632 107 G N -1.160 107.729 108.800 0.149 0.000 2.527 107 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.219 107 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.219 107 G C 0.783 175.732 174.900 0.081 0.000 1.117 107 G CA 1.245 46.415 45.100 0.116 0.000 0.759 107 G HN 0.534 nan 8.290 nan 0.000 0.556 108 Y N -0.837 119.626 120.300 0.271 0.000 2.490 108 Y HA 0.285 4.828 4.550 -0.010 0.000 0.281 108 Y C 1.353 177.305 175.900 0.086 0.000 1.174 108 Y CA -1.136 57.058 58.100 0.156 0.000 1.295 108 Y CB 0.243 38.758 38.460 0.092 0.000 1.062 108 Y HN -0.056 nan 8.280 nan 0.000 0.522 109 L N -0.158 121.146 121.223 0.136 0.000 4.491 109 L HA -0.322 4.012 4.340 -0.010 0.000 0.433 109 L C 1.615 178.420 176.870 -0.109 0.000 1.135 109 L CA 1.309 56.153 54.840 0.006 0.000 0.971 109 L CB -2.027 40.049 42.059 0.030 0.000 1.949 109 L HN 0.530 nan 8.230 nan 0.000 0.953 110 G N -2.972 105.771 108.800 -0.095 0.000 2.179 110 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.260 110 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.260 110 G C 0.770 175.455 174.900 -0.359 0.000 0.977 110 G CA 0.541 45.519 45.100 -0.204 0.000 0.641 110 G HN 0.457 nan 8.290 nan 0.000 0.533 111 V N -1.058 118.614 119.914 -0.403 0.000 3.212 111 V HA 0.476 4.590 4.120 -0.010 0.000 0.244 111 V C 0.936 176.509 176.094 -0.869 0.000 1.151 111 V CA 1.043 62.882 62.300 -0.768 0.000 1.119 111 V CB -0.056 31.194 31.823 -0.955 0.000 0.838 111 V HN 0.247 nan 8.190 nan 0.000 0.470 112 F N 0.084 119.866 119.950 -0.280 0.000 2.594 112 F HA 0.442 4.962 4.527 -0.011 0.000 0.335 112 F C 0.873 176.512 175.800 -0.267 0.000 1.058 112 F CA -0.694 57.082 58.000 -0.373 0.000 0.981 112 F CB 1.247 39.965 39.000 -0.470 0.000 1.289 112 F HN -0.194 nan 8.300 nan 0.000 0.490 113 N N -0.370 118.320 118.700 -0.016 0.000 2.181 113 N HA 0.150 4.884 4.740 -0.010 0.000 0.207 113 N C -1.179 173.975 175.510 -0.592 0.000 1.182 113 N CA -0.254 52.639 53.050 -0.260 0.000 0.893 113 N CB 0.298 38.749 38.487 -0.060 0.000 1.032 113 N HN 0.621 nan 8.380 nan 0.000 0.513 114 N N -1.813 116.517 118.700 -0.616 0.000 3.378 114 N HA 0.135 4.869 4.740 -0.010 0.000 0.294 114 N C -0.886 174.441 175.510 -0.305 0.000 1.544 114 N CA -0.684 52.035 53.050 -0.552 0.000 0.872 114 N CB 0.332 38.713 38.487 -0.176 0.000 1.670 114 N HN -0.149 nan 8.380 nan 0.000 0.551 115 S N -2.051 113.543 115.700 -0.177 0.000 2.573 115 S HA 0.401 4.865 4.470 -0.010 0.000 0.244 115 S C -0.333 174.147 174.600 -0.200 0.000 0.984 115 S CA -0.395 57.592 58.200 -0.354 0.000 1.001 115 S CB -0.563 62.338 63.200 -0.499 0.000 0.788 115 S HN 0.422 nan 8.310 nan 0.000 0.456 116 K N 1.740 122.090 120.400 -0.083 0.000 2.098 116 K HA 0.396 4.710 4.320 -0.010 0.000 0.258 116 K C -0.106 176.511 176.600 0.028 0.000 0.973 116 K CA -0.388 55.888 56.287 -0.019 0.000 0.898 116 K CB 0.633 33.136 32.500 0.005 0.000 1.057 116 K HN 0.224 nan 8.250 nan 0.000 0.447 117 Q N 1.708 121.520 119.800 0.019 0.000 2.377 117 Q HA 0.118 4.452 4.340 -0.010 0.000 0.249 117 Q C -1.041 175.014 176.000 0.091 0.000 1.005 117 Q CA -0.081 55.754 55.803 0.053 0.000 0.912 117 Q CB 0.950 29.700 28.738 0.019 0.000 1.223 117 Q HN 0.384 nan 8.270 nan 0.000 0.459 118 D N 1.891 122.404 120.400 0.188 0.000 2.502 118 D HA 0.067 4.700 4.640 -0.010 0.000 0.249 118 D C 0.637 177.005 176.300 0.114 0.000 1.092 118 D CA -0.485 53.557 54.000 0.069 0.000 0.839 118 D CB 1.074 41.783 40.800 -0.152 0.000 1.264 118 D HN 0.459 nan 8.370 nan 0.000 0.511 119 N N 1.470 120.204 118.700 0.057 0.000 2.453 119 N HA -0.185 4.549 4.740 -0.010 0.000 0.183 119 N C 1.249 176.795 175.510 0.060 0.000 1.041 119 N CA 1.006 54.100 53.050 0.074 0.000 0.900 119 N CB -0.435 38.082 38.487 0.050 0.000 0.961 119 N HN 0.260 nan 8.380 nan 0.000 0.443 120 S N -1.108 114.579 115.700 -0.021 0.000 2.474 120 S HA -0.072 4.391 4.470 -0.010 0.000 0.235 120 S C 1.528 176.108 174.600 -0.034 0.000 0.997 120 S CA 0.014 58.180 58.200 -0.058 0.000 0.949 120 S CB -0.634 62.480 63.200 -0.142 0.000 0.766 120 S HN 0.232 nan 8.310 nan 0.000 0.517 121 Y N 1.816 122.142 120.300 0.043 0.000 2.242 121 Y HA 0.082 4.626 4.550 -0.010 0.000 0.291 121 Y C 1.446 177.364 175.900 0.029 0.000 1.137 121 Y CA 0.732 58.852 58.100 0.033 0.000 1.181 121 Y CB -0.819 37.710 38.460 0.116 0.000 0.989 121 Y HN 0.352 nan 8.280 nan 0.000 0.527 122 Q N 0.655 120.587 119.800 0.220 0.000 2.416 122 Q HA -0.203 4.131 4.340 -0.010 0.000 0.319 122 Q C -0.637 175.448 176.000 0.141 0.000 1.318 122 Q CA 0.876 56.775 55.803 0.160 0.000 0.915 122 Q CB -2.121 26.700 28.738 0.138 0.000 1.184 122 Q HN 0.257 nan 8.270 nan 0.000 0.444 123 T N 0.481 115.124 114.554 0.149 0.000 2.893 123 T HA 0.729 5.073 4.350 -0.010 0.000 0.293 123 T C -0.583 174.191 174.700 0.123 0.000 1.027 123 T CA -0.665 61.487 62.100 0.086 0.000 0.988 123 T CB 2.010 70.834 68.868 -0.074 0.000 1.043 123 T HN 0.286 nan 8.240 nan 0.000 0.461 124 L N 2.218 123.501 121.223 0.100 0.000 2.386 124 L HA 0.879 5.213 4.340 -0.010 0.000 0.271 124 L C -1.092 175.864 176.870 0.145 0.000 0.993 124 L CA -0.631 54.287 54.840 0.131 0.000 0.819 124 L CB 1.383 43.508 42.059 0.109 0.000 1.294 124 L HN 0.885 nan 8.230 nan 0.000 0.414 125 A N 3.888 126.831 122.820 0.205 0.000 2.606 125 A HA 0.755 5.069 4.320 -0.010 0.000 0.293 125 A C -1.842 175.900 177.584 0.264 0.000 1.082 125 A CA -0.444 51.732 52.037 0.232 0.000 0.685 125 A CB 2.164 21.303 19.000 0.233 0.000 1.284 125 A HN 0.348 nan 8.150 nan 0.000 0.408 126 V N 2.329 122.445 119.914 0.337 0.000 2.407 126 V HA 0.433 4.547 4.120 -0.010 0.000 0.291 126 V C -0.130 176.027 176.094 0.105 0.000 1.018 126 V CA -0.349 62.086 62.300 0.225 0.000 0.842 126 V CB 1.184 33.219 31.823 0.354 0.000 0.996 126 V HN 1.024 nan 8.190 nan 0.000 0.426 127 E N 4.037 124.180 120.200 -0.096 0.000 2.227 127 E HA 0.706 5.050 4.350 -0.010 0.000 0.268 127 E C -1.553 174.727 176.600 -0.533 0.000 0.990 127 E CA -0.761 55.569 56.400 -0.117 0.000 0.856 127 E CB 1.858 31.573 29.700 0.025 0.000 1.159 127 E HN 0.400 nan 8.360 nan 0.000 0.401 128 F N 1.031 121.032 119.950 0.084 0.000 2.686 128 F HA 0.209 4.728 4.527 -0.012 0.000 0.365 128 F C -0.490 175.352 175.800 0.069 0.000 1.196 128 F CA -0.943 57.134 58.000 0.128 0.000 1.198 128 F CB 1.242 40.263 39.000 0.035 0.000 1.454 128 F HN 0.420 nan 8.300 nan 0.000 0.539 129 D N 1.359 121.742 120.400 -0.029 0.000 2.317 129 D HA 0.130 4.763 4.640 -0.010 0.000 0.252 129 D C 1.143 177.349 176.300 -0.156 0.000 1.174 129 D CA 0.258 54.153 54.000 -0.174 0.000 0.866 129 D CB 1.538 42.028 40.800 -0.516 0.000 1.127 129 D HN 0.552 nan 8.370 nan 0.000 0.467 130 T N 0.849 115.425 114.554 0.037 0.000 3.022 130 T HA 0.156 4.500 4.350 -0.010 0.000 0.250 130 T C 0.496 175.271 174.700 0.125 0.000 1.060 130 T CA -0.304 61.843 62.100 0.078 0.000 1.013 130 T CB 0.042 69.018 68.868 0.180 0.000 0.982 130 T HN 0.234 nan 8.240 nan 0.000 0.508 131 F N 1.725 121.661 119.950 -0.023 0.000 2.520 131 F HA 0.663 5.184 4.527 -0.010 0.000 0.322 131 F C -0.344 175.415 175.800 -0.068 0.000 1.103 131 F CA -1.321 56.656 58.000 -0.039 0.000 0.926 131 F CB 2.332 41.310 39.000 -0.037 0.000 1.154 131 F HN -0.072 nan 8.300 nan 0.000 0.453 132 S N 4.692 119.898 115.700 -0.824 0.000 2.399 132 S HA 0.366 4.830 4.470 -0.010 0.000 0.301 132 S C -0.395 173.799 174.600 -0.675 0.000 1.093 132 S CA -0.436 57.426 58.200 -0.563 0.000 1.077 132 S CB -0.531 62.396 63.200 -0.454 0.000 0.980 132 S HN 0.768 nan 8.310 nan 0.000 0.494 133 N N 4.716 123.074 118.700 -0.570 0.000 2.413 133 N HA 0.370 5.104 4.740 -0.010 0.000 0.266 133 N C -1.788 173.252 175.510 -0.784 0.000 1.238 133 N CA -1.613 50.949 53.050 -0.813 0.000 0.972 133 N CB 0.341 37.772 38.487 -1.761 0.000 1.210 133 N HN 0.250 nan 8.380 nan 0.000 0.547 134 P HA -0.120 nan 4.420 nan 0.000 0.218 134 P C 0.246 177.464 177.300 -0.137 0.000 1.148 134 P CA 1.269 64.214 63.100 -0.258 0.000 0.822 134 P CB 0.008 31.675 31.700 -0.054 0.000 0.784 135 W N -1.624 119.675 121.300 -0.002 0.000 3.256 135 W HA 0.274 4.928 4.660 -0.011 0.000 0.269 135 W C -0.247 176.254 176.519 -0.030 0.000 1.310 135 W CA -0.307 57.032 57.345 -0.011 0.000 1.673 135 W CB -0.872 28.588 29.460 -0.000 0.000 1.115 135 W HN -0.229 nan 8.180 nan 0.000 0.686 136 D N 2.512 122.756 120.400 -0.260 0.000 2.332 136 D HA 0.218 4.852 4.640 -0.010 0.000 0.252 136 D C -1.810 174.380 176.300 -0.183 0.000 1.050 136 D CA -1.446 52.458 54.000 -0.161 0.000 0.970 136 D CB 1.007 41.694 40.800 -0.188 0.000 1.141 136 D HN -0.170 nan 8.370 nan 0.000 0.485 137 P HA 0.127 nan 4.420 nan 0.000 0.274 137 P C -2.036 175.138 177.300 -0.210 0.000 1.256 137 P CA -0.927 62.039 63.100 -0.224 0.000 0.795 137 P CB 0.498 32.020 31.700 -0.296 0.000 1.038 138 P HA -0.065 nan 4.420 nan 0.000 0.220 138 P C 0.128 177.356 177.300 -0.121 0.000 1.152 138 P CA 1.199 64.215 63.100 -0.140 0.000 0.812 138 P CB 0.203 31.840 31.700 -0.106 0.000 0.792 139 Q N 0.197 119.936 119.800 -0.101 0.000 2.311 139 Q HA 0.375 4.709 4.340 -0.010 0.000 0.272 139 Q C -0.346 175.669 176.000 0.026 0.000 1.012 139 Q CA 0.333 56.104 55.803 -0.054 0.000 0.891 139 Q CB 0.850 29.566 28.738 -0.037 0.000 1.201 139 Q HN -0.088 nan 8.270 nan 0.000 0.391 140 V N 4.166 124.073 119.914 -0.012 0.000 2.851 140 V HA 0.531 4.645 4.120 -0.010 0.000 0.307 140 V C -2.195 173.810 176.094 -0.148 0.000 1.129 140 V CA -1.611 60.678 62.300 -0.018 0.000 0.932 140 V CB 2.520 34.315 31.823 -0.048 0.000 1.024 140 V HN 0.814 nan 8.190 nan 0.000 0.426 141 P HA 0.447 nan 4.420 nan 0.000 0.277 141 P C -1.521 175.575 177.300 -0.340 0.000 1.271 141 P CA -0.023 62.839 63.100 -0.396 0.000 0.795 141 P CB 0.773 32.094 31.700 -0.631 0.000 1.101 142 H N -1.851 117.180 119.070 -0.065 0.000 3.046 142 H HA 0.503 5.052 4.556 -0.011 0.000 0.361 142 H C -1.004 174.509 175.328 0.309 0.000 1.235 142 H CA -0.950 55.190 56.048 0.153 0.000 1.146 142 H CB 0.609 30.400 29.762 0.049 0.000 1.859 142 H HN 0.188 nan 8.280 nan 0.000 0.548 143 I N 1.105 121.898 120.570 0.372 0.000 2.499 143 I HA 0.527 4.691 4.170 -0.010 0.000 0.296 143 I C 0.622 176.795 176.117 0.092 0.000 0.992 143 I CA -0.293 61.014 61.300 0.013 0.000 1.297 143 I CB 1.776 39.737 38.000 -0.065 0.000 1.410 143 I HN 0.793 nan 8.210 nan 0.000 0.507 144 G N 5.570 114.350 108.800 -0.032 0.000 2.719 144 G HA2 0.636 4.590 3.960 -0.010 0.000 0.298 144 G HA3 0.636 4.590 3.960 -0.010 0.000 0.298 144 G C -1.225 173.692 174.900 0.029 0.000 1.411 144 G CA -0.494 44.651 45.100 0.074 0.000 0.991 144 G HN 0.434 nan 8.290 nan 0.000 0.509 145 I N 1.972 122.578 120.570 0.061 0.000 2.312 145 I HA 0.246 4.410 4.170 -0.010 0.000 0.290 145 I C -0.929 175.236 176.117 0.080 0.000 1.008 145 I CA -0.682 60.668 61.300 0.082 0.000 1.226 145 I CB 1.617 39.670 38.000 0.088 0.000 1.371 145 I HN 0.234 nan 8.210 nan 0.000 0.468 146 D N 6.730 127.191 120.400 0.102 0.000 2.303 146 D HA 0.344 4.978 4.640 -0.010 0.000 0.236 146 D C -0.530 175.842 176.300 0.121 0.000 1.068 146 D CA -0.168 53.879 54.000 0.078 0.000 0.830 146 D CB 2.484 43.344 40.800 0.099 0.000 1.109 146 D HN 0.035 nan 8.370 nan 0.000 0.496 147 V N 3.904 123.862 119.914 0.073 0.000 2.304 147 V HA 0.200 4.314 4.120 -0.010 0.000 0.278 147 V C 0.301 176.457 176.094 0.104 0.000 1.018 147 V CA -0.854 61.505 62.300 0.098 0.000 0.814 147 V CB 0.605 32.469 31.823 0.070 0.000 1.021 147 V HN 0.545 nan 8.190 nan 0.000 0.440 148 N N 2.096 120.919 118.700 0.204 0.000 2.725 148 N HA -0.186 4.547 4.740 -0.010 0.000 0.249 148 N C -0.037 175.570 175.510 0.161 0.000 1.103 148 N CA 1.574 54.801 53.050 0.295 0.000 0.707 148 N CB -0.572 38.061 38.487 0.242 0.000 1.043 148 N HN 0.849 nan 8.380 nan 0.000 0.553 149 S N -1.218 114.337 115.700 -0.242 0.000 2.614 149 S HA 0.379 4.843 4.470 -0.010 0.000 0.280 149 S C 0.305 174.132 174.600 -1.289 0.000 1.111 149 S CA -0.656 57.091 58.200 -0.755 0.000 0.847 149 S CB 0.690 63.710 63.200 -0.299 0.000 1.079 149 S HN 0.028 nan 8.310 nan 0.000 0.452 150 I N 2.761 122.484 120.570 -1.413 0.000 2.928 150 I HA 0.275 4.439 4.170 -0.010 0.000 0.266 150 I C 0.898 176.760 176.117 -0.426 0.000 1.234 150 I CA 0.823 61.553 61.300 -0.950 0.000 1.483 150 I CB -0.124 37.434 38.000 -0.737 0.000 1.097 150 I HN 0.547 nan 8.210 nan 0.000 0.455 151 R N 1.044 121.310 120.500 -0.391 0.000 2.325 151 R HA 0.252 4.586 4.340 -0.010 0.000 0.323 151 R C 0.266 176.533 176.300 -0.055 0.000 1.177 151 R CA -0.176 55.861 56.100 -0.105 0.000 1.018 151 R CB 0.122 30.368 30.300 -0.089 0.000 1.070 151 R HN 0.181 nan 8.270 nan 0.000 0.495 152 S N 3.218 118.932 115.700 0.023 0.000 2.552 152 S HA -0.025 4.439 4.470 -0.010 0.000 0.289 152 S C 1.822 176.436 174.600 0.023 0.000 1.304 152 S CA -0.351 57.867 58.200 0.029 0.000 1.063 152 S CB 0.380 63.624 63.200 0.074 0.000 0.848 152 S HN 0.656 nan 8.310 nan 0.000 0.499 153 I N -0.838 119.747 120.570 0.024 0.000 3.111 153 I HA 0.281 4.444 4.170 -0.010 0.000 0.272 153 I C 0.581 176.717 176.117 0.030 0.000 1.268 153 I CA 0.721 62.036 61.300 0.026 0.000 1.467 153 I CB -0.067 37.953 38.000 0.033 0.000 1.087 153 I HN 0.402 nan 8.210 nan 0.000 0.467 154 K N 1.339 121.761 120.400 0.037 0.000 2.583 154 K HA 0.351 4.665 4.320 -0.010 0.000 0.260 154 K C -1.056 175.572 176.600 0.046 0.000 0.931 154 K CA -0.302 56.007 56.287 0.037 0.000 0.849 154 K CB 1.738 34.264 32.500 0.043 0.000 1.347 154 K HN 0.247 nan 8.250 nan 0.000 0.425 155 T N 0.054 114.628 114.554 0.034 0.000 2.916 155 T HA 0.561 4.905 4.350 -0.010 0.000 0.292 155 T C -1.148 173.593 174.700 0.068 0.000 1.064 155 T CA -0.787 61.344 62.100 0.051 0.000 1.011 155 T CB 1.934 70.772 68.868 -0.050 0.000 1.152 155 T HN 0.401 nan 8.240 nan 0.000 0.510 156 Q N 1.060 120.935 119.800 0.126 0.000 2.374 156 Q HA 0.483 4.817 4.340 -0.010 0.000 0.250 156 Q C -3.162 172.964 176.000 0.210 0.000 0.918 156 Q CA -1.673 54.219 55.803 0.148 0.000 0.778 156 Q CB 1.974 30.806 28.738 0.156 0.000 1.328 156 Q HN 0.417 nan 8.270 nan 0.000 0.445 157 P HA 0.295 nan 4.420 nan 0.000 0.269 157 P C -1.157 176.202 177.300 0.099 0.000 1.209 157 P CA 0.080 63.261 63.100 0.134 0.000 0.776 157 P CB 0.232 31.974 31.700 0.071 0.000 0.876 158 F N -1.063 118.767 119.950 -0.200 0.000 2.641 158 F HA 0.474 4.995 4.527 -0.010 0.000 0.308 158 F C -1.087 174.607 175.800 -0.177 0.000 1.105 158 F CA -1.355 56.270 58.000 -0.625 0.000 0.964 158 F CB 1.377 39.629 39.000 -1.246 0.000 1.294 158 F HN 0.186 nan 8.300 nan 0.000 0.442 159 Q N 3.122 122.969 119.800 0.080 0.000 2.267 159 Q HA 0.462 4.796 4.340 -0.010 0.000 0.255 159 Q C -1.442 174.695 176.000 0.229 0.000 0.923 159 Q CA -0.948 54.908 55.803 0.088 0.000 0.925 159 Q CB 1.645 30.495 28.738 0.188 0.000 1.195 159 Q HN 0.918 nan 8.270 nan 0.000 0.417 160 L N 4.054 125.309 121.223 0.053 0.000 2.331 160 L HA 0.224 4.558 4.340 -0.010 0.000 0.278 160 L C -0.670 176.196 176.870 -0.006 0.000 1.106 160 L CA 0.241 55.202 54.840 0.202 0.000 0.824 160 L CB 1.133 43.264 42.059 0.120 0.000 1.142 160 L HN 0.581 nan 8.230 nan 0.000 0.443 161 D N 4.041 124.259 120.400 -0.303 0.000 2.499 161 D HA 0.085 4.719 4.640 -0.010 0.000 0.225 161 D C -0.288 175.913 176.300 -0.165 0.000 1.124 161 D CA -0.271 53.469 54.000 -0.432 0.000 0.938 161 D CB -0.032 40.194 40.800 -0.957 0.000 1.014 161 D HN 0.454 nan 8.370 nan 0.000 0.517 162 N N 1.858 120.529 118.700 -0.048 0.000 2.142 162 N HA -0.092 4.642 4.740 -0.010 0.000 0.282 162 N C 1.408 176.932 175.510 0.022 0.000 1.342 162 N CA 1.651 54.709 53.050 0.014 0.000 0.831 162 N CB 0.340 38.827 38.487 0.001 0.000 1.083 162 N HN 0.718 nan 8.380 nan 0.000 0.492 163 G N 2.058 110.902 108.800 0.073 0.000 2.189 163 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.267 163 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.267 163 G C -0.002 174.956 174.900 0.097 0.000 0.975 163 G CA 0.212 45.362 45.100 0.084 0.000 0.644 163 G HN 0.621 nan 8.290 nan 0.000 0.537 164 Q N 0.053 119.906 119.800 0.089 0.000 2.230 164 Q HA 0.552 4.886 4.340 -0.010 0.000 0.248 164 Q C 0.541 176.672 176.000 0.219 0.000 0.915 164 Q CA -0.586 55.276 55.803 0.098 0.000 0.900 164 Q CB 1.919 30.651 28.738 -0.011 0.000 1.229 164 Q HN 0.223 nan 8.270 nan 0.000 0.439 165 V N 1.642 121.635 119.914 0.131 0.000 2.521 165 V HA 0.313 4.427 4.120 -0.010 0.000 0.286 165 V C 0.166 176.227 176.094 -0.055 0.000 1.034 165 V CA -0.289 62.045 62.300 0.057 0.000 1.045 165 V CB 0.655 32.456 31.823 -0.037 0.000 0.974 165 V HN 0.794 nan 8.190 nan 0.000 0.480 166 A N 5.337 127.874 122.820 -0.472 0.000 2.317 166 A HA 0.680 4.994 4.320 -0.010 0.000 0.327 166 A C -0.147 177.067 177.584 -0.617 0.000 1.178 166 A CA -0.776 50.736 52.037 -0.874 0.000 0.817 166 A CB 0.512 18.528 19.000 -1.641 0.000 1.189 166 A HN 0.754 nan 8.150 nan 0.000 0.489 167 N N 1.170 119.620 118.700 -0.418 0.000 2.425 167 N HA 0.468 5.202 4.740 -0.010 0.000 0.268 167 N C -1.024 174.295 175.510 -0.319 0.000 0.991 167 N CA -0.136 52.753 53.050 -0.269 0.000 0.931 167 N CB 1.775 40.168 38.487 -0.156 0.000 1.130 167 N HN 0.310 nan 8.380 nan 0.000 0.493 168 V N 2.269 121.947 119.914 -0.394 0.000 2.555 168 V HA 0.508 4.622 4.120 -0.010 0.000 0.302 168 V C -0.163 175.713 176.094 -0.363 0.000 1.038 168 V CA -0.715 61.310 62.300 -0.459 0.000 0.887 168 V CB 2.215 33.505 31.823 -0.888 0.000 0.991 168 V HN 0.279 nan 8.190 nan 0.000 0.434 169 V N 6.078 125.877 119.914 -0.193 0.000 2.577 169 V HA 0.565 4.679 4.120 -0.010 0.000 0.303 169 V C -0.588 175.480 176.094 -0.043 0.000 1.042 169 V CA -0.365 61.868 62.300 -0.112 0.000 0.872 169 V CB 1.880 33.657 31.823 -0.076 0.000 0.998 169 V HN 0.685 nan 8.190 nan 0.000 0.423 170 I N 4.478 125.037 120.570 -0.019 0.000 2.466 170 I HA 0.592 4.756 4.170 -0.010 0.000 0.289 170 I C -0.471 175.664 176.117 0.030 0.000 1.026 170 I CA -0.561 60.771 61.300 0.052 0.000 1.078 170 I CB 2.081 40.152 38.000 0.118 0.000 1.249 170 I HN 0.513 nan 8.210 nan 0.000 0.429 171 K N 5.229 125.629 120.400 -0.000 0.000 2.468 171 K HA 0.458 4.772 4.320 -0.010 0.000 0.252 171 K C -2.031 174.473 176.600 -0.160 0.000 0.932 171 K CA -0.713 55.517 56.287 -0.096 0.000 0.794 171 K CB 2.364 34.807 32.500 -0.095 0.000 1.241 171 K HN 0.484 nan 8.250 nan 0.000 0.428 172 Y N 3.025 122.979 120.300 -0.578 0.000 2.331 172 Y HA 0.346 4.891 4.550 -0.009 0.000 0.334 172 Y C -1.350 174.298 175.900 -0.421 0.000 0.960 172 Y CA -0.871 56.851 58.100 -0.630 0.000 1.130 172 Y CB 1.384 39.072 38.460 -1.287 0.000 1.164 172 Y HN 0.548 nan 8.280 nan 0.000 0.458 173 D N 5.495 125.393 120.400 -0.838 0.000 2.392 173 D HA 0.318 4.952 4.640 -0.010 0.000 0.228 173 D C 0.611 176.391 176.300 -0.867 0.000 1.074 173 D CA 0.051 53.680 54.000 -0.619 0.000 0.838 173 D CB 2.006 42.591 40.800 -0.358 0.000 1.067 173 D HN 0.804 nan 8.370 nan 0.000 0.511 174 A N 2.346 124.795 122.820 -0.618 0.000 1.972 174 A HA -0.186 4.128 4.320 -0.010 0.000 0.219 174 A C 2.126 179.582 177.584 -0.215 0.000 1.169 174 A CA 1.775 53.592 52.037 -0.365 0.000 0.635 174 A CB -0.225 18.758 19.000 -0.027 0.000 0.810 174 A HN 0.536 nan 8.150 nan 0.000 0.446 175 S N 0.366 115.954 115.700 -0.185 0.000 2.368 175 S HA -0.147 4.317 4.470 -0.010 0.000 0.224 175 S C 1.972 176.500 174.600 -0.120 0.000 1.029 175 S CA 1.683 59.813 58.200 -0.117 0.000 0.988 175 S CB -0.776 62.368 63.200 -0.093 0.000 0.838 175 S HN 0.917 nan 8.310 nan 0.000 0.462 176 S N 0.872 116.472 115.700 -0.167 0.000 2.524 176 S HA 0.278 4.742 4.470 -0.010 0.000 0.216 176 S C 0.582 175.100 174.600 -0.137 0.000 0.987 176 S CA 0.035 58.156 58.200 -0.132 0.000 0.909 176 S CB -0.572 62.551 63.200 -0.129 0.000 0.781 176 S HN 0.563 nan 8.310 nan 0.000 0.521 177 K N 0.301 120.566 120.400 -0.225 0.000 3.160 177 K HA -0.128 4.186 4.320 -0.010 0.000 0.280 177 K C -0.811 175.752 176.600 -0.062 0.000 1.154 177 K CA 0.743 56.952 56.287 -0.131 0.000 0.822 177 K CB -2.096 30.415 32.500 0.018 0.000 1.239 177 K HN 0.541 nan 8.250 nan 0.000 0.489 178 I N 1.677 122.119 120.570 -0.212 0.000 2.315 178 I HA 0.188 4.352 4.170 -0.010 0.000 0.291 178 I C -0.121 175.984 176.117 -0.021 0.000 1.006 178 I CA -1.021 60.231 61.300 -0.079 0.000 1.265 178 I CB 0.912 38.854 38.000 -0.098 0.000 1.387 178 I HN -0.005 nan 8.210 nan 0.000 0.475 179 L N 9.236 130.556 121.223 0.161 0.000 2.305 179 L HA 0.616 4.949 4.340 -0.010 0.000 0.284 179 L C -0.859 176.078 176.870 0.112 0.000 1.013 179 L CA -0.454 54.519 54.840 0.222 0.000 0.819 179 L CB 1.266 43.495 42.059 0.282 0.000 1.227 179 L HN 0.487 nan 8.230 nan 0.000 0.417 180 L N 3.683 124.950 121.223 0.073 0.000 2.354 180 L HA 1.116 5.450 4.340 -0.010 0.000 0.264 180 L C -0.747 176.167 176.870 0.074 0.000 1.008 180 L CA -0.628 54.247 54.840 0.058 0.000 0.819 180 L CB 1.803 43.874 42.059 0.020 0.000 1.339 180 L HN 0.678 nan 8.230 nan 0.000 0.420 181 A N 1.613 124.480 122.820 0.078 0.000 2.475 181 A HA 0.925 5.239 4.320 -0.010 0.000 0.301 181 A C -1.318 176.313 177.584 0.079 0.000 1.059 181 A CA -0.633 51.461 52.037 0.094 0.000 0.710 181 A CB 1.987 21.063 19.000 0.127 0.000 1.288 181 A HN 0.747 nan 8.150 nan 0.000 0.408 182 V N 1.955 121.905 119.914 0.061 0.000 2.760 182 V HA 0.595 4.709 4.120 -0.010 0.000 0.309 182 V C -0.749 175.355 176.094 0.017 0.000 1.077 182 V CA -0.432 61.893 62.300 0.043 0.000 0.910 182 V CB 1.751 33.574 31.823 0.001 0.000 1.008 182 V HN 0.875 nan 8.190 nan 0.000 0.424 183 L N 4.902 126.145 121.223 0.033 0.000 2.356 183 L HA 0.847 5.181 4.340 -0.010 0.000 0.277 183 L C -1.394 175.437 176.870 -0.065 0.000 0.996 183 L CA -0.417 54.379 54.840 -0.073 0.000 0.822 183 L CB 1.846 43.833 42.059 -0.121 0.000 1.256 183 L HN 0.503 nan 8.230 nan 0.000 0.413 184 V N 4.418 124.223 119.914 -0.180 0.000 2.588 184 V HA 0.362 4.476 4.120 -0.010 0.000 0.304 184 V C -1.275 174.716 176.094 -0.171 0.000 1.042 184 V CA -0.512 61.718 62.300 -0.117 0.000 0.877 184 V CB 1.862 33.635 31.823 -0.085 0.000 0.996 184 V HN 0.504 nan 8.190 nan 0.000 0.425 185 Y N 5.813 126.104 120.300 -0.014 0.000 2.717 185 Y HA 0.369 4.912 4.550 -0.011 0.000 0.329 185 Y C -1.724 174.161 175.900 -0.025 0.000 1.017 185 Y CA -2.441 55.649 58.100 -0.017 0.000 1.275 185 Y CB 1.573 40.064 38.460 0.053 0.000 1.109 185 Y HN 0.504 nan 8.280 nan 0.000 0.511 186 P HA -0.225 nan 4.420 nan 0.000 0.218 186 P C 1.606 178.937 177.300 0.052 0.000 1.146 186 P CA 2.167 65.298 63.100 0.052 0.000 0.813 186 P CB 0.321 32.032 31.700 0.018 0.000 0.778 187 S N -0.912 114.832 115.700 0.073 0.000 2.368 187 S HA -0.149 4.315 4.470 -0.010 0.000 0.225 187 S C 1.939 176.546 174.600 0.011 0.000 1.030 187 S CA 1.783 59.998 58.200 0.025 0.000 0.999 187 S CB -1.341 61.859 63.200 -0.001 0.000 0.844 187 S HN 0.297 nan 8.310 nan 0.000 0.459 188 S N -0.711 115.006 115.700 0.028 0.000 2.540 188 S HA 0.552 5.016 4.470 -0.010 0.000 0.222 188 S C 1.571 176.188 174.600 0.028 0.000 1.008 188 S CA 0.465 58.675 58.200 0.015 0.000 0.939 188 S CB 0.091 63.289 63.200 -0.002 0.000 0.865 188 S HN 1.441 nan 8.310 nan 0.000 0.499 189 G N 1.426 110.254 108.800 0.046 0.000 2.179 189 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.260 189 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.260 189 G C 0.387 175.288 174.900 0.002 0.000 0.977 189 G CA -0.005 45.106 45.100 0.019 0.000 0.641 189 G HN 1.405 nan 8.290 nan 0.000 0.533 190 A N -0.051 122.788 122.820 0.031 0.000 2.540 190 A HA 0.585 4.899 4.320 -0.010 0.000 0.239 190 A C 0.401 177.889 177.584 -0.160 0.000 1.061 190 A CA 0.686 52.682 52.037 -0.068 0.000 0.758 190 A CB 0.142 19.178 19.000 0.060 0.000 0.991 190 A HN 0.932 nan 8.150 nan 0.000 0.502 191 I N 1.597 121.945 120.570 -0.371 0.000 2.545 191 I HA 0.464 4.628 4.170 -0.010 0.000 0.292 191 I C -1.319 174.509 176.117 -0.481 0.000 1.040 191 I CA -0.410 60.716 61.300 -0.289 0.000 1.068 191 I CB 1.936 39.850 38.000 -0.144 0.000 1.251 191 I HN 0.655 nan 8.210 nan 0.000 0.424 192 Y N 2.549 122.869 120.300 0.034 0.000 2.477 192 Y HA 0.631 5.177 4.550 -0.007 0.000 0.347 192 Y C 0.221 176.141 175.900 0.034 0.000 0.981 192 Y CA -0.839 57.296 58.100 0.057 0.000 1.033 192 Y CB 2.470 40.979 38.460 0.083 0.000 1.245 192 Y HN 0.542 nan 8.280 nan 0.000 0.455 193 T N 1.047 115.722 114.554 0.202 0.000 2.906 193 T HA 0.853 5.197 4.350 -0.010 0.000 0.295 193 T C -1.289 173.483 174.700 0.120 0.000 1.061 193 T CA -0.690 61.484 62.100 0.123 0.000 1.000 193 T CB 2.042 70.953 68.868 0.071 0.000 1.103 193 T HN 0.755 nan 8.240 nan 0.000 0.486 194 I N 0.741 121.366 120.570 0.092 0.000 2.787 194 I HA 0.713 4.877 4.170 -0.010 0.000 0.294 194 I C -1.720 174.438 176.117 0.067 0.000 1.365 194 I CA -0.777 60.572 61.300 0.081 0.000 1.029 194 I CB 1.724 39.773 38.000 0.081 0.000 1.313 194 I HN 1.270 nan 8.210 nan 0.000 0.431 195 A N 4.693 127.549 122.820 0.061 0.000 2.610 195 A HA 0.902 5.216 4.320 -0.010 0.000 0.291 195 A C -1.539 176.079 177.584 0.057 0.000 1.086 195 A CA -0.371 51.700 52.037 0.057 0.000 0.677 195 A CB 2.135 21.159 19.000 0.040 0.000 1.278 195 A HN 0.673 nan 8.150 nan 0.000 0.414 196 E N -0.212 120.027 120.200 0.064 0.000 2.409 196 E HA 0.491 4.835 4.350 -0.010 0.000 0.280 196 E C -1.799 174.846 176.600 0.075 0.000 1.079 196 E CA -0.611 55.826 56.400 0.062 0.000 0.840 196 E CB 0.937 30.676 29.700 0.066 0.000 1.309 196 E HN 0.523 nan 8.360 nan 0.000 0.447 197 I N 2.171 122.779 120.570 0.064 0.000 2.441 197 I HA 0.405 4.569 4.170 -0.010 0.000 0.287 197 I C -0.289 175.887 176.117 0.099 0.000 1.049 197 I CA -0.553 60.791 61.300 0.074 0.000 1.381 197 I CB 0.694 38.721 38.000 0.045 0.000 1.409 197 I HN 0.321 nan 8.210 nan 0.000 0.523 198 V N 5.275 125.284 119.914 0.158 0.000 2.655 198 V HA 0.217 4.331 4.120 -0.010 0.000 0.301 198 V C -0.494 175.701 176.094 0.169 0.000 1.082 198 V CA -0.797 61.585 62.300 0.137 0.000 0.899 198 V CB 2.388 34.280 31.823 0.114 0.000 1.014 198 V HN 0.629 nan 8.190 nan 0.000 0.429 199 D N 3.564 124.006 120.400 0.070 0.000 2.485 199 D HA 0.204 4.838 4.640 -0.010 0.000 0.221 199 D C 1.265 177.527 176.300 -0.064 0.000 1.112 199 D CA -0.153 53.868 54.000 0.036 0.000 0.911 199 D CB 1.706 42.495 40.800 -0.017 0.000 1.019 199 D HN 0.449 nan 8.370 nan 0.000 0.516 200 V N 2.592 122.453 119.914 -0.088 0.000 2.439 200 V HA -0.240 3.873 4.120 -0.010 0.000 0.253 200 V C 2.145 178.023 176.094 -0.359 0.000 1.074 200 V CA 1.528 63.717 62.300 -0.185 0.000 1.076 200 V CB -0.664 31.052 31.823 -0.177 0.000 0.664 200 V HN 0.383 nan 8.190 nan 0.000 0.461 201 K N 0.017 120.104 120.400 -0.523 0.000 2.280 201 K HA -0.164 4.150 4.320 -0.010 0.000 0.202 201 K C 2.130 178.337 176.600 -0.654 0.000 1.047 201 K CA 1.801 57.456 56.287 -1.053 0.000 0.942 201 K CB -0.080 31.925 32.500 -0.825 0.000 0.739 201 K HN 0.733 nan 8.250 nan 0.000 0.457 202 Q N -0.732 118.885 119.800 -0.304 0.000 2.356 202 Q HA 0.035 4.369 4.340 -0.010 0.000 0.205 202 Q C 1.347 177.313 176.000 -0.057 0.000 0.901 202 Q CA 0.053 55.771 55.803 -0.142 0.000 0.938 202 Q CB 0.987 29.678 28.738 -0.080 0.000 1.081 202 Q HN 0.091 nan 8.270 nan 0.000 0.517 203 V N -0.114 119.762 119.914 -0.063 0.000 2.870 203 V HA 0.105 4.219 4.120 -0.010 0.000 0.232 203 V C 0.837 176.980 176.094 0.082 0.000 1.161 203 V CA 0.344 62.657 62.300 0.022 0.000 1.204 203 V CB 0.222 32.058 31.823 0.022 0.000 1.003 203 V HN 0.133 nan 8.190 nan 0.000 0.499 204 L N 2.483 123.758 121.223 0.086 0.000 2.421 204 L HA 0.389 4.723 4.340 -0.010 0.000 0.263 204 L C -2.195 174.928 176.870 0.423 0.000 1.122 204 L CA -1.634 53.325 54.840 0.198 0.000 0.804 204 L CB 0.670 42.830 42.059 0.168 0.000 1.150 204 L HN 0.154 nan 8.230 nan 0.000 0.457 205 P HA 0.130 nan 4.420 nan 0.000 0.277 205 P C -0.221 177.264 177.300 0.309 0.000 1.271 205 P CA -0.431 62.880 63.100 0.352 0.000 0.795 205 P CB 0.863 32.683 31.700 0.200 0.000 1.101 206 E N -0.486 119.649 120.200 -0.108 0.000 2.118 206 E HA -0.138 4.206 4.350 -0.010 0.000 0.195 206 E C -0.139 176.352 176.600 -0.182 0.000 0.992 206 E CA 1.507 57.602 56.400 -0.509 0.000 0.804 206 E CB -0.102 29.256 29.700 -0.570 0.000 0.741 206 E HN 0.458 nan 8.360 nan 0.000 0.458 207 W N 0.442 121.742 121.300 -0.001 0.000 2.587 207 W HA 0.402 5.057 4.660 -0.009 0.000 0.324 207 W C -0.518 176.017 176.519 0.026 0.000 1.040 207 W CA -0.786 56.568 57.345 0.016 0.000 1.222 207 W CB 1.424 30.840 29.460 -0.075 0.000 1.381 207 W HN -0.257 nan 8.180 nan 0.000 0.483 208 V N -0.500 119.550 119.914 0.227 0.000 3.130 208 V HA 0.648 4.762 4.120 -0.010 0.000 0.310 208 V C -1.196 174.937 176.094 0.064 0.000 1.158 208 V CA -1.008 61.362 62.300 0.117 0.000 1.029 208 V CB 2.205 34.057 31.823 0.049 0.000 1.057 208 V HN 0.318 nan 8.190 nan 0.000 0.436 209 D N 1.283 121.679 120.400 -0.006 0.000 2.185 209 D HA 0.677 5.311 4.640 -0.010 0.000 0.247 209 D C -0.317 175.855 176.300 -0.214 0.000 1.027 209 D CA 0.020 53.983 54.000 -0.060 0.000 0.861 209 D CB 1.980 42.753 40.800 -0.045 0.000 1.202 209 D HN 1.024 nan 8.370 nan 0.000 0.453 210 V N -0.650 119.124 119.914 -0.234 0.000 2.581 210 V HA 1.047 5.161 4.120 -0.010 0.000 0.303 210 V C 0.271 176.240 176.094 -0.208 0.000 1.041 210 V CA -0.435 61.656 62.300 -0.349 0.000 0.907 210 V CB 1.398 33.026 31.823 -0.325 0.000 0.994 210 V HN 0.572 nan 8.190 nan 0.000 0.442 211 G N 2.768 111.195 108.800 -0.621 0.000 2.606 211 G HA2 0.683 4.637 3.960 -0.010 0.000 0.300 211 G HA3 0.683 4.637 3.960 -0.010 0.000 0.300 211 G C -1.868 172.700 174.900 -0.554 0.000 1.360 211 G CA -1.000 43.819 45.100 -0.467 0.000 0.783 211 G HN 0.887 nan 8.290 nan 0.000 0.484 212 L N 0.203 121.234 121.223 -0.321 0.000 2.401 212 L HA 0.806 5.140 4.340 -0.010 0.000 0.266 212 L C -0.232 176.647 176.870 0.016 0.000 0.991 212 L CA -0.914 53.776 54.840 -0.250 0.000 0.818 212 L CB 2.334 43.978 42.059 -0.692 0.000 1.321 212 L HN 0.596 nan 8.230 nan 0.000 0.413 213 S N 0.436 116.133 115.700 -0.005 0.000 2.546 213 S HA 0.903 5.367 4.470 -0.010 0.000 0.274 213 S C -0.834 173.663 174.600 -0.172 0.000 1.121 213 S CA -0.315 57.825 58.200 -0.100 0.000 0.887 213 S CB 2.045 65.114 63.200 -0.219 0.000 1.094 213 S HN 0.843 nan 8.310 nan 0.000 0.474 214 G N 1.004 109.677 108.800 -0.212 0.000 2.619 214 G HA2 0.858 4.811 3.960 -0.010 0.000 0.296 214 G HA3 0.858 4.811 3.960 -0.010 0.000 0.296 214 G C -1.300 173.414 174.900 -0.311 0.000 1.334 214 G CA -0.248 44.647 45.100 -0.341 0.000 0.934 214 G HN 1.188 nan 8.290 nan 0.000 0.476 215 A N 0.216 122.787 122.820 -0.416 0.000 2.574 215 A HA 0.904 5.218 4.320 -0.010 0.000 0.297 215 A C -0.054 177.510 177.584 -0.033 0.000 1.062 215 A CA -0.083 51.853 52.037 -0.169 0.000 0.686 215 A CB 1.451 20.394 19.000 -0.094 0.000 1.285 215 A HN 1.638 nan 8.150 nan 0.000 0.403 216 T N -0.437 114.189 114.554 0.120 0.000 2.948 216 T HA 0.749 5.093 4.350 -0.010 0.000 0.285 216 T C 0.814 175.672 174.700 0.263 0.000 1.019 216 T CA -0.043 62.201 62.100 0.239 0.000 1.013 216 T CB 1.272 70.292 68.868 0.254 0.000 1.117 216 T HN 1.688 nan 8.240 nan 0.000 0.533 217 G N -0.616 108.316 108.800 0.220 0.000 2.732 217 G HA2 0.407 4.361 3.960 -0.010 0.000 0.244 217 G HA3 0.407 4.361 3.960 -0.010 0.000 0.244 217 G C 1.043 176.072 174.900 0.215 0.000 1.226 217 G CA -0.315 44.854 45.100 0.115 0.000 0.860 217 G HN 1.134 nan 8.290 nan 0.000 0.583 218 A N -0.328 122.360 122.820 -0.221 0.000 2.123 218 A HA 0.227 4.541 4.320 -0.010 0.000 0.214 218 A C 1.299 178.920 177.584 0.061 0.000 1.152 218 A CA 1.207 53.006 52.037 -0.397 0.000 0.728 218 A CB -0.217 18.193 19.000 -0.984 0.000 0.814 218 A HN 0.784 nan 8.150 nan 0.000 0.464 219 Q N -0.971 118.761 119.800 -0.114 0.000 2.351 219 Q HA 0.569 4.903 4.340 -0.010 0.000 0.273 219 Q C -0.317 175.098 176.000 -0.976 0.000 1.077 219 Q CA -1.095 54.440 55.803 -0.446 0.000 0.843 219 Q CB 1.322 29.854 28.738 -0.343 0.000 1.367 219 Q HN 0.236 nan 8.270 nan 0.000 0.449 220 R N 0.879 120.394 120.500 -1.643 0.000 2.523 220 R HA -0.150 4.184 4.340 -0.010 0.000 0.281 220 R C -0.610 175.162 176.300 -0.880 0.000 0.969 220 R CA 1.188 56.173 56.100 -1.858 0.000 1.093 220 R CB -0.066 29.610 30.300 -1.039 0.000 0.917 220 R HN 0.852 nan 8.270 nan 0.000 0.408 221 D N 0.846 120.868 120.400 -0.631 0.000 3.077 221 D HA -0.210 4.424 4.640 -0.010 0.000 0.217 221 D C -0.625 175.682 176.300 0.013 0.000 1.162 221 D CA 1.649 55.575 54.000 -0.123 0.000 0.943 221 D CB -0.977 39.654 40.800 -0.282 0.000 1.122 221 D HN 0.658 nan 8.370 nan 0.000 0.413 222 A N -0.054 122.745 122.820 -0.035 0.000 3.004 222 A HA 0.619 4.932 4.320 -0.010 0.000 0.286 222 A C 0.656 178.327 177.584 0.145 0.000 1.632 222 A CA 0.783 52.835 52.037 0.024 0.000 1.339 222 A CB 0.001 18.948 19.000 -0.088 0.000 1.136 222 A HN 0.415 nan 8.150 nan 0.000 0.577 223 A N 1.709 124.644 122.820 0.191 0.000 2.564 223 A HA 0.950 5.264 4.320 -0.010 0.000 0.288 223 A C -0.634 177.029 177.584 0.131 0.000 1.164 223 A CA -0.363 51.796 52.037 0.204 0.000 0.712 223 A CB 1.258 20.410 19.000 0.253 0.000 1.303 223 A HN 0.882 nan 8.150 nan 0.000 0.418 224 E N -1.114 119.120 120.200 0.057 0.000 2.409 224 E HA 0.512 4.856 4.350 -0.010 0.000 0.280 224 E C -0.834 175.610 176.600 -0.261 0.000 1.079 224 E CA -0.620 55.730 56.400 -0.084 0.000 0.840 224 E CB 0.806 30.447 29.700 -0.098 0.000 1.309 224 E HN 0.808 nan 8.360 nan 0.000 0.447 225 T N -1.266 113.140 114.554 -0.246 0.000 2.882 225 T HA 0.407 4.750 4.350 -0.010 0.000 0.287 225 T C -0.334 174.080 174.700 -0.477 0.000 1.014 225 T CA -0.372 61.593 62.100 -0.225 0.000 1.049 225 T CB 0.419 69.248 68.868 -0.064 0.000 1.001 225 T HN 0.598 nan 8.240 nan 0.000 0.525 226 H N 0.136 119.227 119.070 0.034 0.000 2.514 226 H HA 0.335 4.885 4.556 -0.011 0.000 0.226 226 H C -1.080 174.218 175.328 -0.051 0.000 1.421 226 H CA -0.849 55.205 56.048 0.010 0.000 1.394 226 H CB 0.220 29.966 29.762 -0.027 0.000 1.701 226 H HN 0.570 nan 8.280 nan 0.000 0.515 227 D N 1.431 121.838 120.400 0.012 0.000 2.175 227 D HA 0.321 4.955 4.640 -0.010 0.000 0.248 227 D C -0.035 176.116 176.300 -0.249 0.000 1.047 227 D CA -0.447 53.457 54.000 -0.160 0.000 0.883 227 D CB 2.613 43.280 40.800 -0.222 0.000 1.180 227 D HN 0.096 nan 8.370 nan 0.000 0.438 228 V N 2.404 122.125 119.914 -0.320 0.000 2.540 228 V HA 0.172 4.286 4.120 -0.010 0.000 0.302 228 V C -0.206 175.876 176.094 -0.020 0.000 1.035 228 V CA -0.634 61.603 62.300 -0.104 0.000 0.873 228 V CB 1.424 33.235 31.823 -0.019 0.000 0.992 228 V HN 0.513 nan 8.190 nan 0.000 0.428 229 Y N 1.567 122.144 120.300 0.463 0.000 2.524 229 Y HA 0.283 4.827 4.550 -0.011 0.000 0.270 229 Y C 1.254 177.324 175.900 0.284 0.000 1.094 229 Y CA 0.340 58.672 58.100 0.386 0.000 1.276 229 Y CB 0.565 39.160 38.460 0.226 0.000 1.130 229 Y HN 0.720 nan 8.280 nan 0.000 0.536 230 S N -2.123 113.827 115.700 0.418 0.000 2.565 230 S HA 0.522 4.986 4.470 -0.010 0.000 0.269 230 S C -1.967 172.907 174.600 0.455 0.000 1.153 230 S CA -0.745 57.561 58.200 0.177 0.000 0.835 230 S CB 2.193 65.518 63.200 0.209 0.000 1.122 230 S HN 0.192 nan 8.310 nan 0.000 0.462 231 W N 2.458 123.876 121.300 0.197 0.000 3.544 231 W HA 0.647 5.300 4.660 -0.012 0.000 0.326 231 W C -1.178 175.644 176.519 0.506 0.000 1.137 231 W CA -0.350 57.270 57.345 0.458 0.000 1.252 231 W CB 1.548 31.376 29.460 0.613 0.000 1.302 231 W HN 1.180 nan 8.180 nan 0.000 0.467 232 S N 4.561 120.451 115.700 0.317 0.000 2.566 232 S HA 0.907 5.371 4.470 -0.010 0.000 0.298 232 S C -1.481 172.834 174.600 -0.474 0.000 1.083 232 S CA -0.591 57.517 58.200 -0.152 0.000 0.978 232 S CB 2.782 65.940 63.200 -0.070 0.000 1.073 232 S HN 0.618 nan 8.310 nan 0.000 0.491 233 F N 1.212 120.466 119.950 -1.160 0.000 2.641 233 F HA 0.596 5.118 4.527 -0.008 0.000 0.308 233 F C -1.228 174.211 175.800 -0.602 0.000 1.105 233 F CA -0.296 57.132 58.000 -0.953 0.000 0.964 233 F CB 1.862 39.978 39.000 -1.473 0.000 1.294 233 F HN 0.982 nan 8.300 nan 0.000 0.442 234 H N 3.526 121.921 119.070 -1.124 0.000 3.029 234 H HA 0.769 5.319 4.556 -0.010 0.000 0.358 234 H C -2.180 172.763 175.328 -0.640 0.000 1.129 234 H CA -0.327 55.352 56.048 -0.615 0.000 1.230 234 H CB 1.856 31.406 29.762 -0.353 0.000 1.827 234 H HN 1.036 nan 8.280 nan 0.000 0.530 235 A N 3.215 125.560 122.820 -0.792 0.000 2.486 235 A HA 0.526 4.839 4.320 -0.010 0.000 0.300 235 A C -1.190 176.165 177.584 -0.382 0.000 1.048 235 A CA -0.501 51.333 52.037 -0.338 0.000 0.696 235 A CB 1.997 21.029 19.000 0.052 0.000 1.278 235 A HN 0.470 nan 8.150 nan 0.000 0.405 236 S N 1.117 116.737 115.700 -0.133 0.000 2.659 236 S HA 0.564 5.028 4.470 -0.010 0.000 0.312 236 S C -1.474 173.121 174.600 -0.008 0.000 1.114 236 S CA -0.398 57.766 58.200 -0.061 0.000 1.063 236 S CB 0.625 63.847 63.200 0.036 0.000 0.996 236 S HN 1.174 nan 8.310 nan 0.000 0.478 237 L N 8.364 129.568 121.223 -0.031 0.000 2.277 237 L HA 0.649 4.983 4.340 -0.010 0.000 0.284 237 L C -2.301 174.547 176.870 -0.038 0.000 1.028 237 L CA -1.788 53.022 54.840 -0.050 0.000 0.835 237 L CB 1.161 43.128 42.059 -0.153 0.000 1.215 237 L HN 0.395 nan 8.230 nan 0.000 0.425 238 P HA 0.145 nan 4.420 nan 0.000 0.272 238 P C -0.887 176.404 177.300 -0.014 0.000 1.240 238 P CA -0.148 62.947 63.100 -0.008 0.000 0.791 238 P CB 1.123 32.823 31.700 0.000 0.000 0.978 239 E N -0.388 119.811 120.200 -0.002 0.000 2.334 239 E HA 0.791 5.135 4.350 -0.010 0.000 0.256 239 E C 0.089 176.695 176.600 0.010 0.000 0.958 239 E CA -0.632 55.769 56.400 0.003 0.000 0.821 239 E CB 1.552 31.259 29.700 0.012 0.000 1.269 239 E HN 0.702 nan 8.360 nan 0.000 0.413 240 T N 0.000 114.563 114.554 0.015 0.000 3.816 240 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 240 T CA 0.000 nan 62.100 nan 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658