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 3lu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE YMSRYEEITQ QLIFSPKTWL ITGVAGFIGS NLLEKLLKLN QVVIGLDNFS DATA SEQUENCE TGHQYNLDEV KTLVSTEQWS RFCFIEGDIR DLTTCEQVMK GVDHVLHQAA DATA SEQUENCE LGSVPRSIVD PITTNATNIT GFLNILHAAK NAQVQSFTYA ASSSTYGDHP DATA SEQUENCE ALPKVEENIG NPLSPYAVTK YVNEIYAQVY ARTYGFKTIG LRYFNVFGRR DATA SEQUENCE QDPNGAYAAV IPKWTAAMLK GDDVYINGDG ETSRDFCYID NVIQMNILSA DATA SEQUENCE LAKDSAKDNI YNVAVGDRTT LNELSGYIYD ELNLIHHXXX XXIKYREFRS DATA SEQUENCE GDVRHSQADV TKAIDLLKYR PNIKIREGLR LSMPWYVRFL K 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.910 175.900 0.017 0.000 1.272 1 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 1 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 2 M N 1.461 121.190 119.600 0.215 0.000 2.634 2 M HA 0.293 4.741 4.480 -0.054 0.000 0.211 2 M C 0.289 176.695 176.300 0.176 0.000 1.019 2 M CA -0.139 55.270 55.300 0.181 0.000 0.834 2 M CB 1.112 33.863 32.600 0.251 0.000 1.376 2 M HN 0.713 nan 8.290 nan 0.000 0.465 3 S N 0.604 116.382 115.700 0.130 0.000 2.351 3 S HA -0.181 4.257 4.470 -0.054 0.000 0.220 3 S C 1.885 176.530 174.600 0.074 0.000 1.035 3 S CA 1.601 59.846 58.200 0.075 0.000 1.031 3 S CB -0.164 63.061 63.200 0.041 0.000 0.928 3 S HN 0.623 nan 8.310 nan 0.000 0.433 4 R N 0.803 121.358 120.500 0.092 0.000 2.096 4 R HA -0.150 4.158 4.340 -0.054 0.000 0.240 4 R C 2.059 178.449 176.300 0.150 0.000 1.139 4 R CA 1.746 57.904 56.100 0.097 0.000 0.952 4 R CB -1.332 29.022 30.300 0.089 0.000 0.854 4 R HN 0.492 nan 8.270 nan 0.000 0.436 5 Y N 1.372 121.690 120.300 0.029 0.000 2.097 5 Y HA -0.167 4.351 4.550 -0.052 0.000 0.282 5 Y C 2.083 177.998 175.900 0.025 0.000 1.152 5 Y CA 2.202 60.319 58.100 0.028 0.000 1.136 5 Y CB -0.769 37.710 38.460 0.032 0.000 0.975 5 Y HN 0.335 nan 8.280 nan 0.000 0.498 6 E N -0.341 119.841 120.200 -0.030 0.000 2.086 6 E HA -0.343 3.975 4.350 -0.054 0.000 0.200 6 E C 2.166 178.723 176.600 -0.072 0.000 1.012 6 E CA 1.779 58.109 56.400 -0.116 0.000 0.812 6 E CB -0.190 29.492 29.700 -0.030 0.000 0.743 6 E HN 0.542 nan 8.360 nan 0.000 0.453 7 E N 0.639 120.832 120.200 -0.010 0.000 2.051 7 E HA -0.187 4.131 4.350 -0.054 0.000 0.192 7 E C 1.844 178.453 176.600 0.015 0.000 0.991 7 E CA 1.392 57.793 56.400 0.002 0.000 0.799 7 E CB -0.368 29.343 29.700 0.018 0.000 0.748 7 E HN 0.344 nan 8.360 nan 0.000 0.449 8 I N 0.852 121.446 120.570 0.040 0.000 2.394 8 I HA -0.215 3.923 4.170 -0.054 0.000 0.251 8 I C 2.300 178.444 176.117 0.046 0.000 1.136 8 I CA 1.667 63.007 61.300 0.066 0.000 1.425 8 I CB -0.338 37.730 38.000 0.112 0.000 1.079 8 I HN 0.353 nan 8.210 nan 0.000 0.425 9 T N -2.001 112.530 114.554 -0.039 0.000 2.777 9 T HA -0.220 4.098 4.350 -0.054 0.000 0.266 9 T C 1.810 176.494 174.700 -0.026 0.000 1.040 9 T CA 1.108 63.157 62.100 -0.085 0.000 1.141 9 T CB -0.494 68.208 68.868 -0.277 0.000 0.868 9 T HN 0.360 nan 8.240 nan 0.000 0.444 10 Q N 0.797 120.583 119.800 -0.025 0.000 2.061 10 Q HA -0.174 4.134 4.340 -0.054 0.000 0.204 10 Q C 2.631 178.675 176.000 0.074 0.000 0.984 10 Q CA 1.748 57.559 55.803 0.013 0.000 0.846 10 Q CB -0.292 28.441 28.738 -0.008 0.000 0.902 10 Q HN 0.648 nan 8.270 nan 0.000 0.421 11 Q N 0.408 120.255 119.800 0.077 0.000 2.077 11 Q HA -0.209 4.099 4.340 -0.054 0.000 0.206 11 Q C 2.074 178.173 176.000 0.165 0.000 0.989 11 Q CA 1.271 57.151 55.803 0.129 0.000 0.853 11 Q CB -0.086 28.713 28.738 0.101 0.000 0.907 11 Q HN 0.391 nan 8.270 nan 0.000 0.418 12 L N -0.052 121.252 121.223 0.134 0.000 2.046 12 L HA -0.218 4.090 4.340 -0.054 0.000 0.208 12 L C 2.303 179.254 176.870 0.137 0.000 1.077 12 L CA 0.985 55.919 54.840 0.157 0.000 0.747 12 L CB -0.308 41.857 42.059 0.177 0.000 0.896 12 L HN 0.318 nan 8.230 nan 0.000 0.432 13 I N -1.160 119.478 120.570 0.113 0.000 2.286 13 I HA -0.335 3.803 4.170 -0.054 0.000 0.248 13 I C 2.397 178.600 176.117 0.143 0.000 1.115 13 I CA 1.331 62.692 61.300 0.102 0.000 1.392 13 I CB -0.303 37.742 38.000 0.076 0.000 1.065 13 I HN 0.174 nan 8.210 nan 0.000 0.418 14 F N 0.732 120.702 119.950 0.033 0.000 2.163 14 F HA -0.026 4.469 4.527 -0.054 0.000 0.297 14 F C 1.745 177.570 175.800 0.042 0.000 1.094 14 F CA 0.970 58.989 58.000 0.032 0.000 1.290 14 F CB 0.050 39.064 39.000 0.024 0.000 1.017 14 F HN -0.142 nan 8.300 nan 0.000 0.483 15 S N 2.075 117.711 115.700 -0.108 0.000 2.150 15 S HA 0.418 4.856 4.470 -0.054 0.000 0.171 15 S C -2.622 171.969 174.600 -0.014 0.000 1.620 15 S CA -1.680 56.403 58.200 -0.194 0.000 1.190 15 S CB -0.268 62.864 63.200 -0.114 0.000 1.102 15 S HN -0.092 nan 8.310 nan 0.000 0.464 16 P HA 0.299 nan 4.420 nan 0.000 0.270 16 P C -0.366 177.008 177.300 0.124 0.000 1.223 16 P CA -0.265 62.896 63.100 0.103 0.000 0.785 16 P CB 0.552 32.299 31.700 0.079 0.000 0.923 17 K N 0.231 120.778 120.400 0.245 0.000 2.409 17 K HA 0.515 4.803 4.320 -0.054 0.000 0.252 17 K C -0.662 176.090 176.600 0.253 0.000 1.036 17 K CA -0.572 55.817 56.287 0.171 0.000 0.871 17 K CB 1.283 33.845 32.500 0.103 0.000 1.374 17 K HN 0.234 nan 8.250 nan 0.000 0.459 18 T N 1.331 115.938 114.554 0.087 0.000 2.749 18 T HA 0.434 4.751 4.350 -0.054 0.000 0.287 18 T C -0.800 173.959 174.700 0.099 0.000 0.970 18 T CA -0.501 61.694 62.100 0.158 0.000 0.980 18 T CB 0.151 69.057 68.868 0.063 0.000 0.924 18 T HN 0.239 nan 8.240 nan 0.000 0.456 19 W N 2.627 123.982 121.300 0.092 0.000 2.627 19 W HA 0.687 5.314 4.660 -0.054 0.000 0.339 19 W C -0.593 175.973 176.519 0.079 0.000 1.058 19 W CA -1.220 56.186 57.345 0.103 0.000 1.223 19 W CB 0.864 30.377 29.460 0.087 0.000 1.389 19 W HN 0.393 nan 8.180 nan 0.000 0.541 20 L N 4.120 125.519 121.223 0.294 0.000 2.305 20 L HA 0.622 4.930 4.340 -0.054 0.000 0.284 20 L C -1.030 175.958 176.870 0.197 0.000 1.013 20 L CA -0.510 54.453 54.840 0.205 0.000 0.819 20 L CB 0.454 42.592 42.059 0.132 0.000 1.227 20 L HN 0.363 nan 8.230 nan 0.000 0.417 21 I N 4.642 125.315 120.570 0.171 0.000 2.328 21 I HA 0.320 4.458 4.170 -0.054 0.000 0.287 21 I C 0.212 176.393 176.117 0.106 0.000 1.012 21 I CA -0.490 60.880 61.300 0.116 0.000 1.195 21 I CB 1.578 39.617 38.000 0.064 0.000 1.350 21 I HN 0.666 nan 8.210 nan 0.000 0.464 22 T N 1.573 116.176 114.554 0.082 0.000 2.882 22 T HA 0.550 4.868 4.350 -0.054 0.000 0.287 22 T C 0.981 175.677 174.700 -0.005 0.000 0.992 22 T CA 0.093 62.228 62.100 0.059 0.000 1.076 22 T CB 1.592 70.532 68.868 0.121 0.000 0.961 22 T HN 1.039 nan 8.240 nan 0.000 0.490 23 G N 1.400 110.203 108.800 0.004 0.000 2.137 23 G HA2 -0.278 3.650 3.960 -0.054 0.000 0.237 23 G HA3 -0.278 3.650 3.960 -0.054 0.000 0.237 23 G C 0.716 175.622 174.900 0.010 0.000 1.002 23 G CA 0.115 45.208 45.100 -0.011 0.000 0.702 23 G HN 1.176 nan 8.290 nan 0.000 0.515 24 V N -0.165 119.783 119.914 0.057 0.000 2.867 24 V HA 0.201 4.288 4.120 -0.054 0.000 0.260 24 V C 2.508 178.627 176.094 0.040 0.000 1.099 24 V CA 2.820 65.156 62.300 0.061 0.000 1.122 24 V CB -0.172 31.754 31.823 0.171 0.000 0.708 24 V HN 1.276 nan 8.190 nan 0.000 0.490 25 A N -0.912 121.932 122.820 0.039 0.000 2.275 25 A HA 0.559 4.847 4.320 -0.054 0.000 0.212 25 A C 1.170 178.788 177.584 0.058 0.000 1.201 25 A CA 0.538 52.594 52.037 0.031 0.000 0.843 25 A CB -0.427 18.582 19.000 0.015 0.000 0.873 25 A HN 0.597 nan 8.150 nan 0.000 0.492 26 G N -1.955 106.874 108.800 0.047 0.000 2.568 26 G HA2 0.388 4.316 3.960 -0.054 0.000 0.293 26 G HA3 0.388 4.316 3.960 -0.054 0.000 0.293 26 G C 0.593 175.560 174.900 0.110 0.000 1.347 26 G CA -0.137 45.017 45.100 0.090 0.000 1.039 26 G HN 0.140 nan 8.290 nan 0.000 0.523 27 F N 0.041 119.979 119.950 -0.020 0.000 2.010 27 F HA -0.058 4.436 4.527 -0.055 0.000 0.296 27 F C 2.398 178.120 175.800 -0.130 0.000 1.146 27 F CA 1.565 59.515 58.000 -0.083 0.000 1.181 27 F CB -0.606 38.356 39.000 -0.063 0.000 0.965 27 F HN 0.212 nan 8.300 nan 0.000 0.480 28 I N 0.478 120.667 120.570 -0.635 0.000 2.252 28 I HA -0.163 3.975 4.170 -0.054 0.000 0.245 28 I C 2.762 178.666 176.117 -0.356 0.000 1.102 28 I CA 1.264 62.135 61.300 -0.715 0.000 1.385 28 I CB -1.391 36.238 38.000 -0.618 0.000 1.064 28 I HN 0.370 nan 8.210 nan 0.000 0.414 29 G N 0.874 109.556 108.800 -0.195 0.000 2.446 29 G HA2 -0.307 3.620 3.960 -0.054 0.000 0.217 29 G HA3 -0.307 3.620 3.960 -0.054 0.000 0.217 29 G C 1.804 176.627 174.900 -0.128 0.000 1.168 29 G CA 1.224 46.252 45.100 -0.120 0.000 0.771 29 G HN 0.510 nan 8.290 nan 0.000 0.551 30 S N 0.424 116.061 115.700 -0.105 0.000 2.428 30 S HA -0.044 4.394 4.470 -0.054 0.000 0.230 30 S C 2.023 176.539 174.600 -0.139 0.000 1.014 30 S CA 1.116 59.258 58.200 -0.097 0.000 0.957 30 S CB -0.317 62.869 63.200 -0.023 0.000 0.784 30 S HN 0.355 nan 8.310 nan 0.000 0.499 31 N N 1.682 120.267 118.700 -0.192 0.000 2.188 31 N HA 0.101 4.808 4.740 -0.054 0.000 0.184 31 N C 1.697 177.072 175.510 -0.225 0.000 1.018 31 N CA 1.198 54.109 53.050 -0.230 0.000 0.858 31 N CB -0.363 37.918 38.487 -0.342 0.000 0.989 31 N HN 0.423 nan 8.380 nan 0.000 0.426 32 L N 0.570 121.654 121.223 -0.232 0.000 2.093 32 L HA -0.130 4.178 4.340 -0.054 0.000 0.208 32 L C 2.340 179.066 176.870 -0.240 0.000 1.085 32 L CA 0.427 55.133 54.840 -0.224 0.000 0.755 32 L CB -0.377 41.567 42.059 -0.192 0.000 0.904 32 L HN 0.115 nan 8.230 nan 0.000 0.435 33 L N 0.198 121.282 121.223 -0.231 0.000 2.043 33 L HA -0.263 4.045 4.340 -0.054 0.000 0.212 33 L C 2.409 179.134 176.870 -0.242 0.000 1.075 33 L CA 1.862 56.526 54.840 -0.293 0.000 0.752 33 L CB -0.566 41.281 42.059 -0.353 0.000 0.891 33 L HN 0.295 nan 8.230 nan 0.000 0.432 34 E N -0.503 119.594 120.200 -0.171 0.000 2.005 34 E HA -0.344 3.973 4.350 -0.054 0.000 0.198 34 E C 2.241 178.767 176.600 -0.124 0.000 1.010 34 E CA 1.759 58.092 56.400 -0.112 0.000 0.825 34 E CB -0.148 29.498 29.700 -0.090 0.000 0.769 34 E HN 0.367 nan 8.360 nan 0.000 0.456 35 K N 0.542 120.854 120.400 -0.146 0.000 2.044 35 K HA -0.156 4.131 4.320 -0.054 0.000 0.210 35 K C 2.176 178.658 176.600 -0.197 0.000 1.049 35 K CA 1.500 57.702 56.287 -0.142 0.000 0.927 35 K CB -0.434 31.991 32.500 -0.126 0.000 0.713 35 K HN 0.183 nan 8.250 nan 0.000 0.443 36 L N 0.203 121.247 121.223 -0.298 0.000 2.083 36 L HA -0.168 4.140 4.340 -0.054 0.000 0.209 36 L C 2.306 179.018 176.870 -0.262 0.000 1.083 36 L CA 1.052 55.642 54.840 -0.418 0.000 0.752 36 L CB -0.399 41.271 42.059 -0.649 0.000 0.899 36 L HN 0.215 nan 8.230 nan 0.000 0.433 37 L N -0.462 120.649 121.223 -0.186 0.000 2.141 37 L HA -0.174 4.134 4.340 -0.054 0.000 0.209 37 L C 2.272 179.117 176.870 -0.041 0.000 1.094 37 L CA 1.110 55.899 54.840 -0.086 0.000 0.763 37 L CB -0.377 41.658 42.059 -0.039 0.000 0.908 37 L HN 0.207 nan 8.230 nan 0.000 0.437 38 K N 0.159 120.523 120.400 -0.060 0.000 2.555 38 K HA -0.003 4.285 4.320 -0.054 0.000 0.193 38 K C 1.324 177.897 176.600 -0.045 0.000 1.032 38 K CA 0.561 56.825 56.287 -0.039 0.000 1.004 38 K CB 0.155 32.629 32.500 -0.043 0.000 0.804 38 K HN 0.332 nan 8.250 nan 0.000 0.496 39 L N 0.420 121.602 121.223 -0.068 0.000 2.808 39 L HA 0.142 4.450 4.340 -0.054 0.000 0.246 39 L C -0.343 176.520 176.870 -0.011 0.000 1.153 39 L CA -0.263 54.547 54.840 -0.049 0.000 0.956 39 L CB 0.071 42.079 42.059 -0.084 0.000 1.270 39 L HN 0.191 nan 8.230 nan 0.000 0.528 40 N N 0.483 119.180 118.700 -0.005 0.000 2.747 40 N HA -0.144 4.563 4.740 -0.054 0.000 0.249 40 N C -0.184 175.353 175.510 0.044 0.000 1.107 40 N CA 0.700 53.765 53.050 0.025 0.000 0.707 40 N CB -0.752 37.757 38.487 0.036 0.000 1.054 40 N HN 0.411 nan 8.380 nan 0.000 0.555 41 Q N 0.218 120.033 119.800 0.026 0.000 2.299 41 Q HA 0.379 4.687 4.340 -0.054 0.000 0.246 41 Q C 0.544 176.610 176.000 0.111 0.000 0.935 41 Q CA -0.409 55.455 55.803 0.101 0.000 0.887 41 Q CB 1.436 30.179 28.738 0.008 0.000 1.223 41 Q HN 0.056 nan 8.270 nan 0.000 0.439 42 V N 2.381 122.405 119.914 0.183 0.000 2.508 42 V HA 0.163 4.251 4.120 -0.054 0.000 0.281 42 V C 0.098 176.330 176.094 0.230 0.000 1.041 42 V CA -0.224 62.173 62.300 0.162 0.000 1.016 42 V CB 1.027 32.928 31.823 0.130 0.000 0.984 42 V HN 0.439 nan 8.190 nan 0.000 0.478 43 V N 6.876 126.909 119.914 0.198 0.000 2.525 43 V HA 0.470 4.558 4.120 -0.054 0.000 0.299 43 V C -0.186 176.094 176.094 0.309 0.000 1.034 43 V CA -0.455 61.995 62.300 0.250 0.000 0.863 43 V CB 1.809 33.709 31.823 0.129 0.000 0.999 43 V HN 0.672 nan 8.190 nan 0.000 0.423 44 I N 3.901 124.611 120.570 0.234 0.000 2.365 44 I HA 0.667 4.805 4.170 -0.054 0.000 0.291 44 I C 0.887 177.152 176.117 0.246 0.000 1.004 44 I CA 0.009 61.405 61.300 0.161 0.000 1.311 44 I CB 1.419 39.461 38.000 0.070 0.000 1.401 44 I HN 0.699 nan 8.210 nan 0.000 0.491 45 G N 6.802 115.772 108.800 0.284 0.000 2.448 45 G HA2 0.667 4.595 3.960 -0.054 0.000 0.324 45 G HA3 0.667 4.595 3.960 -0.054 0.000 0.324 45 G C -1.373 173.591 174.900 0.107 0.000 1.203 45 G CA -0.447 44.892 45.100 0.398 0.000 0.954 45 G HN 0.443 nan 8.290 nan 0.000 0.480 46 L N 2.135 123.413 121.223 0.093 0.000 2.439 46 L HA 0.620 4.928 4.340 -0.054 0.000 0.270 46 L C -1.901 174.968 176.870 -0.002 0.000 0.972 46 L CA -0.537 54.254 54.840 -0.081 0.000 0.836 46 L CB 1.970 43.998 42.059 -0.051 0.000 1.255 46 L HN 0.578 nan 8.230 nan 0.000 0.404 47 D N 2.534 122.879 120.400 -0.092 0.000 2.599 47 D HA 0.267 4.875 4.640 -0.054 0.000 0.252 47 D C -0.336 175.799 176.300 -0.274 0.000 1.232 47 D CA -0.157 53.776 54.000 -0.110 0.000 0.819 47 D CB 2.264 43.029 40.800 -0.059 0.000 1.401 47 D HN 0.655 nan 8.370 nan 0.000 0.429 48 N N 0.916 119.476 118.700 -0.233 0.000 2.171 48 N HA 0.049 4.756 4.740 -0.054 0.000 0.212 48 N C 0.206 175.709 175.510 -0.012 0.000 1.184 48 N CA -0.116 52.857 53.050 -0.129 0.000 0.888 48 N CB -0.174 38.299 38.487 -0.024 0.000 1.038 48 N HN 0.410 nan 8.380 nan 0.000 0.517 49 F N 0.725 120.718 119.950 0.072 0.000 3.080 49 F HA -0.288 4.207 4.527 -0.054 0.000 0.292 49 F C 1.601 177.376 175.800 -0.041 0.000 0.891 49 F CA 0.488 58.485 58.000 -0.005 0.000 1.086 49 F CB -2.612 36.401 39.000 0.022 0.000 1.095 49 F HN 0.221 nan 8.300 nan 0.000 0.633 50 S N -0.722 115.029 115.700 0.085 0.000 2.326 50 S HA -0.134 4.304 4.470 -0.054 0.000 0.211 50 S C 1.976 176.590 174.600 0.024 0.000 1.031 50 S CA 1.512 59.749 58.200 0.062 0.000 0.985 50 S CB -0.714 62.517 63.200 0.053 0.000 0.961 50 S HN 0.595 nan 8.310 nan 0.000 0.436 51 T N -1.186 113.373 114.554 0.009 0.000 3.014 51 T HA 0.415 4.733 4.350 -0.054 0.000 0.250 51 T C 0.982 175.615 174.700 -0.111 0.000 1.060 51 T CA 0.181 62.288 62.100 0.012 0.000 1.040 51 T CB -0.392 68.528 68.868 0.086 0.000 0.971 51 T HN 0.533 nan 8.240 nan 0.000 0.497 52 G N 0.438 109.169 108.800 -0.115 0.000 2.562 52 G HA2 0.533 4.461 3.960 -0.054 0.000 0.275 52 G HA3 0.533 4.461 3.960 -0.054 0.000 0.275 52 G C -1.003 173.698 174.900 -0.332 0.000 1.196 52 G CA -0.554 44.481 45.100 -0.107 0.000 0.908 52 G HN 0.512 nan 8.290 nan 0.000 0.524 53 H N -0.606 118.497 119.070 0.056 0.000 2.894 53 H HA 0.189 4.713 4.556 -0.054 0.000 0.367 53 H C 0.616 175.884 175.328 -0.100 0.000 1.144 53 H CA -0.522 55.411 56.048 -0.191 0.000 1.180 53 H CB 2.520 31.673 29.762 -1.016 0.000 1.758 53 H HN 0.568 nan 8.280 nan 0.000 0.541 54 Q N 2.072 121.837 119.800 -0.058 0.000 2.096 54 Q HA -0.186 4.122 4.340 -0.054 0.000 0.204 54 Q C 1.706 177.741 176.000 0.058 0.000 0.982 54 Q CA 2.238 58.020 55.803 -0.035 0.000 0.850 54 Q CB -0.253 28.373 28.738 -0.185 0.000 0.901 54 Q HN 0.715 nan 8.270 nan 0.000 0.422 55 Y N -0.986 119.419 120.300 0.176 0.000 2.256 55 Y HA -0.064 4.454 4.550 -0.054 0.000 0.288 55 Y C 1.586 177.599 175.900 0.189 0.000 1.155 55 Y CA 1.239 59.436 58.100 0.161 0.000 1.203 55 Y CB -1.015 37.542 38.460 0.162 0.000 0.980 55 Y HN 0.097 nan 8.280 nan 0.000 0.530 56 N N 1.046 119.873 118.700 0.212 0.000 2.166 56 N HA -0.107 4.601 4.740 -0.054 0.000 0.186 56 N C 1.732 177.344 175.510 0.169 0.000 1.019 56 N CA 1.658 54.844 53.050 0.226 0.000 0.856 56 N CB -0.399 38.169 38.487 0.135 0.000 0.993 56 N HN 0.460 nan 8.380 nan 0.000 0.426 57 L N 0.665 121.978 121.223 0.150 0.000 2.156 57 L HA -0.077 4.231 4.340 -0.054 0.000 0.208 57 L C 1.517 178.515 176.870 0.214 0.000 1.095 57 L CA 0.794 55.758 54.840 0.206 0.000 0.770 57 L CB -0.272 41.900 42.059 0.188 0.000 0.914 57 L HN -0.027 nan 8.230 nan 0.000 0.439 58 D N 0.072 120.560 120.400 0.147 0.000 2.144 58 D HA -0.199 4.408 4.640 -0.054 0.000 0.200 58 D C 2.003 178.312 176.300 0.015 0.000 0.978 58 D CA 0.982 55.013 54.000 0.050 0.000 0.833 58 D CB 0.051 40.904 40.800 0.089 0.000 0.961 58 D HN 0.365 nan 8.370 nan 0.000 0.470 59 E N 0.518 120.786 120.200 0.114 0.000 2.077 59 E HA -0.135 4.183 4.350 -0.054 0.000 0.193 59 E C 2.033 178.663 176.600 0.051 0.000 0.989 59 E CA 0.735 57.204 56.400 0.115 0.000 0.800 59 E CB 0.231 30.071 29.700 0.233 0.000 0.746 59 E HN 0.002 nan 8.360 nan 0.000 0.452 60 V N 1.375 121.327 119.914 0.063 0.000 2.626 60 V HA -0.212 3.876 4.120 -0.054 0.000 0.252 60 V C 2.391 178.472 176.094 -0.022 0.000 1.067 60 V CA 1.636 63.974 62.300 0.063 0.000 1.081 60 V CB -0.464 31.428 31.823 0.115 0.000 0.686 60 V HN 0.239 nan 8.190 nan 0.000 0.468 61 K N 0.641 120.856 120.400 -0.309 0.000 2.057 61 K HA -0.215 4.073 4.320 -0.054 0.000 0.207 61 K C 2.273 178.655 176.600 -0.363 0.000 1.049 61 K CA 2.001 57.820 56.287 -0.782 0.000 0.931 61 K CB -0.264 31.485 32.500 -1.253 0.000 0.714 61 K HN 0.675 nan 8.250 nan 0.000 0.440 62 T N -1.223 113.209 114.554 -0.203 0.000 3.035 62 T HA -0.022 4.296 4.350 -0.054 0.000 0.268 62 T C 1.755 176.423 174.700 -0.053 0.000 1.109 62 T CA 0.616 62.651 62.100 -0.110 0.000 1.119 62 T CB -0.050 68.782 68.868 -0.060 0.000 0.900 62 T HN 0.164 nan 8.240 nan 0.000 0.503 63 L N 1.313 122.518 121.223 -0.031 0.000 2.529 63 L HA 0.348 4.656 4.340 -0.054 0.000 0.223 63 L C 0.929 177.806 176.870 0.012 0.000 1.113 63 L CA -0.221 54.621 54.840 0.003 0.000 0.861 63 L CB 0.263 42.334 42.059 0.020 0.000 1.012 63 L HN 0.336 nan 8.230 nan 0.000 0.461 64 V N -4.555 115.370 119.914 0.018 0.000 3.113 64 V HA 0.620 4.708 4.120 -0.054 0.000 0.316 64 V C 0.316 176.443 176.094 0.054 0.000 1.125 64 V CA -0.892 61.441 62.300 0.055 0.000 1.026 64 V CB 1.628 33.521 31.823 0.116 0.000 1.080 64 V HN 0.109 nan 8.190 nan 0.000 0.444 65 S N 0.625 116.369 115.700 0.073 0.000 2.596 65 S HA 0.136 4.574 4.470 -0.054 0.000 0.260 65 S C 1.401 176.073 174.600 0.120 0.000 1.336 65 S CA 0.571 58.815 58.200 0.072 0.000 0.993 65 S CB 0.886 64.126 63.200 0.067 0.000 0.923 65 S HN 1.864 nan 8.310 nan 0.000 0.567 66 T N -1.650 112.966 114.554 0.102 0.000 2.942 66 T HA -0.042 4.275 4.350 -0.054 0.000 0.265 66 T C 1.526 176.344 174.700 0.197 0.000 1.062 66 T CA 1.261 63.453 62.100 0.154 0.000 1.139 66 T CB -0.710 68.218 68.868 0.099 0.000 0.883 66 T HN 0.776 nan 8.240 nan 0.000 0.468 67 E N 0.940 121.222 120.200 0.135 0.000 2.058 67 E HA -0.212 4.106 4.350 -0.054 0.000 0.194 67 E C 2.486 179.165 176.600 0.133 0.000 0.997 67 E CA 1.324 57.794 56.400 0.117 0.000 0.801 67 E CB -0.150 29.599 29.700 0.081 0.000 0.746 67 E HN 0.688 nan 8.360 nan 0.000 0.450 68 Q N -0.457 119.429 119.800 0.143 0.000 2.119 68 Q HA -0.167 4.141 4.340 -0.054 0.000 0.201 68 Q C 1.939 178.060 176.000 0.202 0.000 0.972 68 Q CA 1.232 57.118 55.803 0.138 0.000 0.847 68 Q CB -0.314 28.493 28.738 0.115 0.000 0.903 68 Q HN 0.547 nan 8.270 nan 0.000 0.433 69 W N 1.251 122.596 121.300 0.075 0.000 2.467 69 W HA -0.078 4.550 4.660 -0.054 0.000 0.275 69 W C 1.723 178.339 176.519 0.162 0.000 1.239 69 W CA 1.622 59.043 57.345 0.126 0.000 1.266 69 W CB 0.090 29.616 29.460 0.111 0.000 1.112 69 W HN 0.171 nan 8.180 nan 0.000 0.576 70 S N 0.588 116.397 115.700 0.182 0.000 2.561 70 S HA -0.024 4.414 4.470 -0.054 0.000 0.225 70 S C 1.485 176.088 174.600 0.005 0.000 0.977 70 S CA 0.352 58.598 58.200 0.078 0.000 0.926 70 S CB -0.390 62.883 63.200 0.122 0.000 0.769 70 S HN 0.318 nan 8.310 nan 0.000 0.533 71 R N -0.340 120.175 120.500 0.024 0.000 2.317 71 R HA 0.305 4.613 4.340 -0.054 0.000 0.208 71 R C -0.461 175.865 176.300 0.044 0.000 0.914 71 R CA -0.148 55.972 56.100 0.032 0.000 1.060 71 R CB 0.042 30.377 30.300 0.059 0.000 1.015 71 R HN 0.463 nan 8.270 nan 0.000 0.498 72 F N 1.171 120.970 119.950 -0.252 0.000 2.411 72 F HA 0.249 4.743 4.527 -0.054 0.000 0.355 72 F C -0.455 175.169 175.800 -0.293 0.000 1.117 72 F CA -2.023 55.780 58.000 -0.328 0.000 1.139 72 F CB 0.817 39.456 39.000 -0.603 0.000 1.120 72 F HN -0.128 nan 8.300 nan 0.000 0.493 73 C N 9.073 128.053 119.300 -0.533 0.000 2.291 73 C HA 0.546 4.974 4.460 -0.054 0.000 0.322 73 C C -0.901 173.662 174.990 -0.713 0.000 1.205 73 C CA -0.940 57.749 59.018 -0.549 0.000 1.495 73 C CB -1.443 26.156 27.740 -0.235 0.000 2.127 73 C HN 0.740 nan 8.230 nan 0.000 0.452 74 F N 6.776 126.121 119.950 -1.009 0.000 2.404 74 F HA 0.787 5.281 4.527 -0.054 0.000 0.345 74 F C -0.571 175.070 175.800 -0.264 0.000 1.110 74 F CA -0.836 56.775 58.000 -0.648 0.000 1.130 74 F CB 0.705 39.388 39.000 -0.528 0.000 1.129 74 F HN 0.513 nan 8.300 nan 0.000 0.500 75 I N 5.015 124.932 120.570 -1.089 0.000 2.418 75 I HA 0.203 4.341 4.170 -0.054 0.000 0.287 75 I C -0.626 174.764 176.117 -1.212 0.000 1.008 75 I CA -0.598 60.171 61.300 -0.885 0.000 1.104 75 I CB 1.823 39.567 38.000 -0.426 0.000 1.264 75 I HN 0.598 nan 8.210 nan 0.000 0.438 76 E N 5.337 125.041 120.200 -0.827 0.000 2.257 76 E HA 0.625 4.943 4.350 -0.054 0.000 0.278 76 E C -0.159 176.297 176.600 -0.240 0.000 1.049 76 E CA -0.185 55.962 56.400 -0.421 0.000 0.876 76 E CB 0.620 30.343 29.700 0.039 0.000 1.035 76 E HN 0.812 nan 8.360 nan 0.000 0.419 77 G N 3.286 111.965 108.800 -0.202 0.000 2.451 77 G HA2 0.146 4.074 3.960 -0.054 0.000 0.292 77 G HA3 0.146 4.074 3.960 -0.054 0.000 0.292 77 G C -1.769 173.083 174.900 -0.079 0.000 1.427 77 G CA -0.777 44.252 45.100 -0.117 0.000 0.792 77 G HN 0.515 nan 8.290 nan 0.000 0.498 78 D N 0.168 120.542 120.400 -0.043 0.000 2.278 78 D HA 0.320 4.928 4.640 -0.054 0.000 0.245 78 D C 1.896 178.192 176.300 -0.008 0.000 1.052 78 D CA -0.594 53.396 54.000 -0.017 0.000 0.834 78 D CB 1.857 42.657 40.800 -0.001 0.000 1.194 78 D HN 0.415 nan 8.370 nan 0.000 0.481 79 I N 1.154 121.734 120.570 0.017 0.000 2.454 79 I HA -0.148 3.990 4.170 -0.054 0.000 0.254 79 I C 1.800 177.927 176.117 0.017 0.000 1.156 79 I CA 0.574 61.895 61.300 0.035 0.000 1.433 79 I CB -0.093 37.971 38.000 0.108 0.000 1.082 79 I HN 0.126 nan 8.210 nan 0.000 0.432 80 R N 0.978 121.489 120.500 0.019 0.000 2.293 80 R HA -0.072 4.236 4.340 -0.054 0.000 0.219 80 R C 0.042 176.336 176.300 -0.011 0.000 1.091 80 R CA 0.895 56.999 56.100 0.008 0.000 1.004 80 R CB -0.437 29.873 30.300 0.017 0.000 0.865 80 R HN 0.465 nan 8.270 nan 0.000 0.469 81 D N -0.062 120.329 120.400 -0.015 0.000 2.329 81 D HA 0.036 4.643 4.640 -0.054 0.000 0.232 81 D C 0.630 176.908 176.300 -0.036 0.000 1.088 81 D CA -0.340 53.645 54.000 -0.025 0.000 0.835 81 D CB 1.305 42.091 40.800 -0.022 0.000 1.078 81 D HN -0.191 nan 8.370 nan 0.000 0.495 82 L N 3.847 125.044 121.223 -0.045 0.000 2.046 82 L HA -0.093 4.214 4.340 -0.054 0.000 0.208 82 L C 2.227 179.067 176.870 -0.050 0.000 1.077 82 L CA 2.491 57.298 54.840 -0.055 0.000 0.747 82 L CB -1.079 40.942 42.059 -0.063 0.000 0.896 82 L HN 0.710 nan 8.230 nan 0.000 0.432 83 T N -4.700 109.828 114.554 -0.044 0.000 2.788 83 T HA -0.229 4.089 4.350 -0.054 0.000 0.268 83 T C 1.961 176.633 174.700 -0.047 0.000 1.044 83 T CA 1.789 63.863 62.100 -0.044 0.000 1.139 83 T CB -1.262 67.583 68.868 -0.039 0.000 0.867 83 T HN 0.476 nan 8.240 nan 0.000 0.454 84 T N 0.145 114.671 114.554 -0.047 0.000 2.788 84 T HA -0.138 4.180 4.350 -0.054 0.000 0.268 84 T C 2.162 176.830 174.700 -0.053 0.000 1.044 84 T CA 1.569 63.637 62.100 -0.053 0.000 1.139 84 T CB -1.199 67.635 68.868 -0.056 0.000 0.867 84 T HN 0.621 nan 8.240 nan 0.000 0.454 85 C N 1.124 120.395 119.300 -0.048 0.000 2.429 85 C HA 0.001 4.428 4.460 -0.054 0.000 0.277 85 C C 2.734 177.692 174.990 -0.054 0.000 1.262 85 C CA 1.000 59.990 59.018 -0.047 0.000 1.733 85 C CB -1.204 26.502 27.740 -0.057 0.000 2.010 85 C HN 0.698 nan 8.230 nan 0.000 0.483 86 E N 0.293 120.457 120.200 -0.059 0.000 2.047 86 E HA -0.230 4.087 4.350 -0.054 0.000 0.191 86 E C 2.271 178.837 176.600 -0.057 0.000 0.987 86 E CA 1.067 57.429 56.400 -0.063 0.000 0.799 86 E CB -0.256 29.407 29.700 -0.061 0.000 0.752 86 E HN 0.661 nan 8.360 nan 0.000 0.449 87 Q N 0.212 119.980 119.800 -0.054 0.000 2.135 87 Q HA -0.150 4.158 4.340 -0.054 0.000 0.204 87 Q C 2.211 178.179 176.000 -0.052 0.000 0.981 87 Q CA 1.149 56.920 55.803 -0.053 0.000 0.856 87 Q CB -0.026 28.679 28.738 -0.056 0.000 0.902 87 Q HN 0.131 nan 8.270 nan 0.000 0.425 88 V N 0.231 120.115 119.914 -0.051 0.000 3.129 88 V HA -0.093 3.995 4.120 -0.054 0.000 0.259 88 V C 1.545 177.626 176.094 -0.023 0.000 1.116 88 V CA 0.811 63.085 62.300 -0.044 0.000 1.127 88 V CB -0.023 31.772 31.823 -0.046 0.000 0.742 88 V HN 0.417 nan 8.190 nan 0.000 0.474 89 M N -0.661 118.922 119.600 -0.028 0.000 2.556 89 M HA 0.118 4.566 4.480 -0.054 0.000 0.245 89 M C 0.907 177.188 176.300 -0.030 0.000 1.128 89 M CA 0.392 55.679 55.300 -0.022 0.000 1.069 89 M CB -0.634 31.942 32.600 -0.039 0.000 1.469 89 M HN 0.112 nan 8.290 nan 0.000 0.494 90 K N 0.992 121.371 120.400 -0.035 0.000 2.453 90 K HA 0.134 4.422 4.320 -0.054 0.000 0.280 90 K C 1.020 177.601 176.600 -0.031 0.000 1.045 90 K CA 0.748 57.013 56.287 -0.037 0.000 1.059 90 K CB 0.001 32.478 32.500 -0.038 0.000 0.901 90 K HN 0.515 nan 8.250 nan 0.000 0.475 91 G N 2.038 110.817 108.800 -0.036 0.000 2.203 91 G HA2 -0.246 3.681 3.960 -0.054 0.000 0.263 91 G HA3 -0.246 3.681 3.960 -0.054 0.000 0.263 91 G C 0.034 174.911 174.900 -0.039 0.000 1.012 91 G CA 0.168 45.246 45.100 -0.037 0.000 0.749 91 G HN 0.451 nan 8.290 nan 0.000 0.512 92 V N 0.698 120.588 119.914 -0.040 0.000 2.498 92 V HA 0.280 4.367 4.120 -0.054 0.000 0.279 92 V C 1.098 177.120 176.094 -0.120 0.000 1.048 92 V CA 0.135 62.407 62.300 -0.046 0.000 0.967 92 V CB 1.520 33.340 31.823 -0.005 0.000 0.988 92 V HN 0.299 nan 8.190 nan 0.000 0.473 93 D N 1.251 121.517 120.400 -0.223 0.000 2.290 93 D HA 0.066 4.674 4.640 -0.054 0.000 0.224 93 D C 0.401 176.302 176.300 -0.665 0.000 0.967 93 D CA 1.052 54.774 54.000 -0.464 0.000 0.893 93 D CB 0.279 40.733 40.800 -0.577 0.000 1.037 93 D HN 0.588 nan 8.370 nan 0.000 0.477 94 H N 0.296 119.137 119.070 -0.383 0.000 2.547 94 H HA 0.420 4.944 4.556 -0.054 0.000 0.342 94 H C -0.635 174.622 175.328 -0.119 0.000 1.048 94 H CA -0.478 55.334 56.048 -0.393 0.000 1.204 94 H CB 2.347 31.514 29.762 -0.992 0.000 1.493 94 H HN -0.225 nan 8.280 nan 0.000 0.511 95 V N 5.587 125.553 119.914 0.086 0.000 2.350 95 V HA 0.205 4.293 4.120 -0.054 0.000 0.276 95 V C 0.302 176.392 176.094 -0.007 0.000 1.028 95 V CA -0.548 61.794 62.300 0.070 0.000 0.860 95 V CB 1.242 33.114 31.823 0.082 0.000 0.990 95 V HN 0.511 nan 8.190 nan 0.000 0.453 96 L N 5.208 126.485 121.223 0.090 0.000 2.277 96 L HA 0.475 4.783 4.340 -0.054 0.000 0.284 96 L C -0.407 176.494 176.870 0.051 0.000 1.028 96 L CA -0.540 54.337 54.840 0.063 0.000 0.835 96 L CB 0.850 42.993 42.059 0.139 0.000 1.215 96 L HN 0.709 nan 8.230 nan 0.000 0.425 97 H N 3.489 122.495 119.070 -0.107 0.000 2.623 97 H HA 0.263 4.787 4.556 -0.054 0.000 0.299 97 H C 0.117 175.488 175.328 0.072 0.000 1.052 97 H CA -0.298 55.738 56.048 -0.020 0.000 1.231 97 H CB 1.017 30.747 29.762 -0.054 0.000 1.389 97 H HN 0.476 nan 8.280 nan 0.000 0.469 98 Q N 3.581 123.210 119.800 -0.285 0.000 2.245 98 Q HA 0.279 4.586 4.340 -0.054 0.000 0.236 98 Q C 0.412 176.260 176.000 -0.252 0.000 0.842 98 Q CA 0.169 55.855 55.803 -0.194 0.000 0.945 98 Q CB 0.742 29.445 28.738 -0.058 0.000 1.122 98 Q HN 0.656 nan 8.270 nan 0.000 0.506 99 A N 1.693 124.286 122.820 -0.378 0.000 2.515 99 A HA 0.519 4.807 4.320 -0.054 0.000 0.263 99 A C 0.088 177.613 177.584 -0.100 0.000 1.096 99 A CA 0.781 52.713 52.037 -0.174 0.000 0.769 99 A CB -0.164 18.797 19.000 -0.065 0.000 1.040 99 A HN 0.268 nan 8.150 nan 0.000 0.505 100 A N 2.470 125.293 122.820 0.005 0.000 2.586 100 A HA 0.591 4.878 4.320 -0.054 0.000 0.291 100 A C -1.109 176.523 177.584 0.081 0.000 1.062 100 A CA -0.683 51.401 52.037 0.078 0.000 0.666 100 A CB 0.461 19.529 19.000 0.115 0.000 1.281 100 A HN 0.804 nan 8.150 nan 0.000 0.421 101 L N 2.320 123.598 121.223 0.092 0.000 2.268 101 L HA 0.516 4.824 4.340 -0.054 0.000 0.289 101 L C 1.238 178.137 176.870 0.049 0.000 1.064 101 L CA -0.267 54.604 54.840 0.052 0.000 0.824 101 L CB 0.853 42.927 42.059 0.026 0.000 1.202 101 L HN 0.995 nan 8.230 nan 0.000 0.433 102 G N 1.470 110.260 108.800 -0.018 0.000 2.486 102 G HA2 0.286 4.214 3.960 -0.054 0.000 0.272 102 G HA3 0.286 4.214 3.960 -0.054 0.000 0.272 102 G C -0.035 174.604 174.900 -0.436 0.000 1.426 102 G CA -0.089 44.885 45.100 -0.210 0.000 1.058 102 G HN 0.630 nan 8.290 nan 0.000 0.531 103 S N -2.965 112.376 115.700 -0.599 0.000 3.080 103 S HA -0.175 4.263 4.470 -0.054 0.000 0.790 103 S C 1.054 175.372 174.600 -0.470 0.000 0.736 103 S CA 0.227 58.154 58.200 -0.456 0.000 1.493 103 S CB -1.007 61.949 63.200 -0.407 0.000 1.047 103 S HN 1.159 nan 8.310 nan 0.000 0.709 104 V N 6.888 126.591 119.914 -0.352 0.000 2.332 104 V HA -0.129 3.959 4.120 -0.054 0.000 0.248 104 V C -0.355 175.709 176.094 -0.049 0.000 1.055 104 V CA 2.271 64.500 62.300 -0.117 0.000 1.038 104 V CB -1.280 30.537 31.823 -0.009 0.000 0.651 104 V HN 0.717 nan 8.190 nan 0.000 0.450 105 P HA -0.140 nan 4.420 nan 0.000 0.217 105 P C 1.740 179.038 177.300 -0.003 0.000 1.150 105 P CA 1.227 64.359 63.100 0.053 0.000 0.832 105 P CB -0.140 31.667 31.700 0.178 0.000 0.787 106 R N 0.470 120.789 120.500 -0.302 0.000 2.105 106 R HA -0.134 4.174 4.340 -0.054 0.000 0.239 106 R C 2.177 178.377 176.300 -0.167 0.000 1.135 106 R CA 2.243 58.032 56.100 -0.518 0.000 0.967 106 R CB -0.573 29.150 30.300 -0.962 0.000 0.861 106 R HN 0.258 nan 8.270 nan 0.000 0.442 107 S N -0.467 115.175 115.700 -0.098 0.000 2.436 107 S HA -0.038 4.400 4.470 -0.054 0.000 0.228 107 S C 1.966 176.585 174.600 0.031 0.000 1.014 107 S CA 0.566 58.769 58.200 0.006 0.000 0.950 107 S CB -0.192 63.062 63.200 0.089 0.000 0.784 107 S HN 0.316 nan 8.310 nan 0.000 0.504 108 I N 1.053 121.642 120.570 0.033 0.000 2.233 108 I HA -0.064 4.074 4.170 -0.054 0.000 0.243 108 I C 2.542 178.688 176.117 0.049 0.000 1.093 108 I CA 0.743 62.070 61.300 0.045 0.000 1.380 108 I CB -0.368 37.663 38.000 0.051 0.000 1.067 108 I HN 0.176 nan 8.210 nan 0.000 0.413 109 V N 0.081 120.032 119.914 0.062 0.000 2.392 109 V HA -0.254 3.834 4.120 -0.054 0.000 0.249 109 V C 0.511 176.643 176.094 0.065 0.000 1.059 109 V CA 1.860 64.207 62.300 0.079 0.000 1.051 109 V CB -0.388 31.517 31.823 0.138 0.000 0.658 109 V HN 0.467 nan 8.190 nan 0.000 0.455 110 D N -1.793 118.636 120.400 0.049 0.000 2.472 110 D HA 0.198 4.806 4.640 -0.054 0.000 0.248 110 D C -1.911 174.409 176.300 0.035 0.000 1.271 110 D CA -1.416 52.610 54.000 0.044 0.000 0.888 110 D CB 1.355 42.186 40.800 0.052 0.000 1.337 110 D HN 0.130 nan 8.370 nan 0.000 0.526 111 P HA 0.017 nan 4.420 nan 0.000 0.229 111 P C 1.649 178.973 177.300 0.040 0.000 1.160 111 P CA 0.300 63.424 63.100 0.040 0.000 0.777 111 P CB 0.829 32.552 31.700 0.039 0.000 0.814 112 I N -0.022 120.571 120.570 0.037 0.000 2.233 112 I HA -0.165 3.973 4.170 -0.054 0.000 0.243 112 I C 2.202 178.343 176.117 0.039 0.000 1.093 112 I CA 1.654 62.976 61.300 0.036 0.000 1.380 112 I CB -0.964 37.056 38.000 0.033 0.000 1.067 112 I HN -0.051 nan 8.210 nan 0.000 0.413 113 T N -0.638 113.940 114.554 0.040 0.000 2.857 113 T HA -0.136 4.182 4.350 -0.054 0.000 0.266 113 T C 1.886 176.614 174.700 0.046 0.000 1.048 113 T CA 1.725 63.850 62.100 0.042 0.000 1.139 113 T CB -0.406 68.487 68.868 0.043 0.000 0.874 113 T HN 0.294 nan 8.240 nan 0.000 0.455 114 T N 2.134 116.715 114.554 0.045 0.000 2.759 114 T HA -0.163 4.155 4.350 -0.054 0.000 0.269 114 T C 2.018 176.758 174.700 0.068 0.000 1.042 114 T CA 1.584 63.720 62.100 0.059 0.000 1.140 114 T CB -0.480 68.425 68.868 0.061 0.000 0.864 114 T HN 0.457 nan 8.240 nan 0.000 0.455 115 N N 1.114 119.848 118.700 0.057 0.000 2.106 115 N HA -0.028 4.680 4.740 -0.054 0.000 0.188 115 N C 1.950 177.496 175.510 0.061 0.000 1.029 115 N CA 1.449 54.533 53.050 0.056 0.000 0.848 115 N CB -0.428 38.088 38.487 0.047 0.000 1.007 115 N HN 0.319 nan 8.380 nan 0.000 0.423 116 A N -0.813 122.039 122.820 0.053 0.000 1.933 116 A HA -0.109 4.179 4.320 -0.054 0.000 0.218 116 A C 2.261 179.883 177.584 0.062 0.000 1.175 116 A CA 2.083 54.150 52.037 0.049 0.000 0.628 116 A CB -1.113 17.910 19.000 0.039 0.000 0.814 116 A HN 0.459 nan 8.150 nan 0.000 0.444 117 T N 0.413 115.010 114.554 0.071 0.000 2.809 117 T HA -0.066 4.252 4.350 -0.054 0.000 0.260 117 T C 1.613 176.389 174.700 0.127 0.000 1.039 117 T CA 1.486 63.640 62.100 0.089 0.000 1.141 117 T CB -0.299 68.617 68.868 0.080 0.000 0.869 117 T HN 0.504 nan 8.240 nan 0.000 0.437 118 N N 0.336 119.107 118.700 0.118 0.000 2.424 118 N HA 0.279 4.987 4.740 -0.054 0.000 0.178 118 N C 1.505 177.091 175.510 0.127 0.000 1.060 118 N CA 0.374 53.501 53.050 0.127 0.000 0.901 118 N CB 0.201 38.741 38.487 0.089 0.000 0.979 118 N HN 0.383 nan 8.380 nan 0.000 0.451 119 I N -0.490 120.153 120.570 0.121 0.000 3.196 119 I HA -0.029 4.108 4.170 -0.054 0.000 0.248 119 I C 1.558 177.758 176.117 0.137 0.000 1.105 119 I CA 0.603 61.993 61.300 0.150 0.000 1.482 119 I CB -0.290 37.786 38.000 0.127 0.000 1.400 119 I HN -0.074 nan 8.210 nan 0.000 0.464 120 T N 0.797 115.398 114.554 0.077 0.000 2.746 120 T HA -0.123 4.194 4.350 -0.054 0.000 0.267 120 T C 1.791 176.489 174.700 -0.003 0.000 1.039 120 T CA 1.645 63.754 62.100 0.016 0.000 1.142 120 T CB -0.637 68.239 68.868 0.013 0.000 0.866 120 T HN 0.552 nan 8.240 nan 0.000 0.444 121 G N 0.450 109.285 108.800 0.058 0.000 2.403 121 G HA2 -0.127 3.801 3.960 -0.054 0.000 0.216 121 G HA3 -0.127 3.801 3.960 -0.054 0.000 0.216 121 G C 1.348 176.280 174.900 0.052 0.000 1.154 121 G CA 0.299 45.439 45.100 0.067 0.000 0.784 121 G HN 0.490 nan 8.290 nan 0.000 0.538 122 F N 0.947 120.873 119.950 -0.040 0.000 2.134 122 F HA 0.018 4.514 4.527 -0.052 0.000 0.299 122 F C 2.180 177.793 175.800 -0.312 0.000 1.097 122 F CA 1.181 59.073 58.000 -0.180 0.000 1.264 122 F CB -0.220 38.736 39.000 -0.073 0.000 1.001 122 F HN 0.105 nan 8.300 nan 0.000 0.479 123 L N 1.076 122.059 121.223 -0.400 0.000 2.056 123 L HA -0.171 4.137 4.340 -0.054 0.000 0.207 123 L C 2.058 178.639 176.870 -0.483 0.000 1.078 123 L CA 1.729 56.198 54.840 -0.619 0.000 0.749 123 L CB -1.272 40.459 42.059 -0.546 0.000 0.901 123 L HN 0.054 nan 8.230 nan 0.000 0.433 124 N N -0.008 118.512 118.700 -0.299 0.000 2.037 124 N HA -0.228 4.480 4.740 -0.054 0.000 0.196 124 N C 1.836 177.203 175.510 -0.237 0.000 1.034 124 N CA 1.942 54.866 53.050 -0.210 0.000 0.861 124 N CB -0.371 38.041 38.487 -0.125 0.000 1.039 124 N HN 0.281 nan 8.380 nan 0.000 0.427 125 I N 0.335 120.730 120.570 -0.291 0.000 2.252 125 I HA -0.167 3.971 4.170 -0.054 0.000 0.245 125 I C 2.182 178.090 176.117 -0.349 0.000 1.102 125 I CA 0.637 61.784 61.300 -0.255 0.000 1.385 125 I CB -0.947 36.903 38.000 -0.250 0.000 1.064 125 I HN 0.147 nan 8.210 nan 0.000 0.414 126 L N 0.632 121.418 121.223 -0.728 0.000 1.994 126 L HA -0.247 4.060 4.340 -0.054 0.000 0.208 126 L C 2.657 179.000 176.870 -0.878 0.000 1.071 126 L CA 2.070 56.238 54.840 -1.120 0.000 0.745 126 L CB -1.158 39.906 42.059 -1.659 0.000 0.892 126 L HN 0.218 nan 8.230 nan 0.000 0.431 127 H N -0.347 118.290 119.070 -0.722 0.000 2.319 127 H HA -0.105 4.419 4.556 -0.054 0.000 0.299 127 H C 2.103 177.187 175.328 -0.407 0.000 1.092 127 H CA 2.016 57.804 56.048 -0.434 0.000 1.302 127 H CB -0.238 29.350 29.762 -0.291 0.000 1.373 127 H HN 0.487 nan 8.280 nan 0.000 0.497 128 A N 0.538 123.191 122.820 -0.278 0.000 1.940 128 A HA -0.138 4.150 4.320 -0.054 0.000 0.219 128 A C 2.591 180.007 177.584 -0.280 0.000 1.176 128 A CA 1.892 53.786 52.037 -0.239 0.000 0.631 128 A CB -1.304 17.610 19.000 -0.142 0.000 0.814 128 A HN 0.606 nan 8.150 nan 0.000 0.446 129 A N -0.080 122.559 122.820 -0.302 0.000 1.873 129 A HA -0.155 4.133 4.320 -0.054 0.000 0.215 129 A C 2.169 179.465 177.584 -0.479 0.000 1.186 129 A CA 1.936 53.841 52.037 -0.220 0.000 0.616 129 A CB -0.473 18.549 19.000 0.037 0.000 0.823 129 A HN 0.551 nan 8.150 nan 0.000 0.442 130 K N -0.343 119.435 120.400 -1.038 0.000 2.063 130 K HA -0.224 4.064 4.320 -0.054 0.000 0.208 130 K C 1.545 177.773 176.600 -0.621 0.000 1.048 130 K CA 1.805 57.346 56.287 -1.244 0.000 0.928 130 K CB -0.341 31.398 32.500 -1.269 0.000 0.713 130 K HN 0.383 nan 8.250 nan 0.000 0.442 131 N N 0.826 119.175 118.700 -0.585 0.000 2.166 131 N HA -0.115 4.593 4.740 -0.054 0.000 0.186 131 N C 1.559 176.919 175.510 -0.250 0.000 1.019 131 N CA 1.416 54.219 53.050 -0.411 0.000 0.856 131 N CB -0.310 37.931 38.487 -0.410 0.000 0.993 131 N HN 0.349 nan 8.380 nan 0.000 0.426 132 A N 0.282 122.974 122.820 -0.214 0.000 2.167 132 A HA -0.008 4.279 4.320 -0.054 0.000 0.214 132 A C 0.370 177.905 177.584 -0.082 0.000 1.151 132 A CA 0.184 52.146 52.037 -0.125 0.000 0.735 132 A CB -0.221 18.721 19.000 -0.096 0.000 0.802 132 A HN 0.357 nan 8.150 nan 0.000 0.467 133 Q N -0.653 119.102 119.800 -0.076 0.000 2.460 133 Q HA -0.135 4.173 4.340 -0.054 0.000 0.311 133 Q C 0.101 176.129 176.000 0.047 0.000 1.396 133 Q CA 0.305 56.115 55.803 0.013 0.000 0.838 133 Q CB -2.385 26.343 28.738 -0.017 0.000 1.140 133 Q HN 0.978 nan 8.270 nan 0.000 0.415 134 V N -2.692 117.286 119.914 0.107 0.000 3.096 134 V HA -0.028 4.059 4.120 -0.054 0.000 0.306 134 V C 1.425 177.525 176.094 0.010 0.000 1.088 134 V CA 0.112 62.442 62.300 0.049 0.000 1.129 134 V CB 0.995 32.880 31.823 0.104 0.000 1.014 134 V HN 0.426 nan 8.190 nan 0.000 0.486 135 Q N 1.415 121.124 119.800 -0.151 0.000 2.172 135 Q HA 0.094 4.402 4.340 -0.054 0.000 0.200 135 Q C 0.793 176.714 176.000 -0.132 0.000 0.964 135 Q CA 1.409 57.097 55.803 -0.191 0.000 0.855 135 Q CB 0.329 28.843 28.738 -0.374 0.000 0.918 135 Q HN 1.069 nan 8.270 nan 0.000 0.444 136 S N -1.433 114.212 115.700 -0.092 0.000 2.596 136 S HA 0.598 5.036 4.470 -0.054 0.000 0.270 136 S C -1.484 173.207 174.600 0.151 0.000 1.155 136 S CA -0.974 57.240 58.200 0.024 0.000 0.827 136 S CB 1.566 64.847 63.200 0.136 0.000 1.130 136 S HN 0.184 nan 8.310 nan 0.000 0.467 137 F N 1.049 120.997 119.950 -0.003 0.000 2.653 137 F HA 0.628 5.122 4.527 -0.055 0.000 0.327 137 F C -1.122 174.787 175.800 0.182 0.000 1.195 137 F CA 0.113 58.181 58.000 0.114 0.000 0.993 137 F CB 1.930 41.022 39.000 0.153 0.000 1.259 137 F HN 0.801 nan 8.300 nan 0.000 0.478 138 T N 5.910 120.375 114.554 -0.149 0.000 2.861 138 T HA 0.558 4.876 4.350 -0.054 0.000 0.287 138 T C -1.549 173.092 174.700 -0.098 0.000 1.003 138 T CA -0.558 61.525 62.100 -0.028 0.000 0.977 138 T CB 1.401 70.269 68.868 -0.001 0.000 0.996 138 T HN 0.516 nan 8.240 nan 0.000 0.448 139 Y N -0.270 120.004 120.300 -0.044 0.000 2.562 139 Y HA 0.809 5.327 4.550 -0.055 0.000 0.345 139 Y C -0.498 175.376 175.900 -0.044 0.000 1.045 139 Y CA -1.912 56.218 58.100 0.049 0.000 1.028 139 Y CB 0.960 39.643 38.460 0.372 0.000 1.297 139 Y HN 0.724 nan 8.280 nan 0.000 0.463 140 A N 2.253 125.067 122.820 -0.011 0.000 2.395 140 A HA 0.673 4.961 4.320 -0.054 0.000 0.286 140 A C 0.224 177.651 177.584 -0.262 0.000 1.193 140 A CA 0.298 52.128 52.037 -0.345 0.000 0.852 140 A CB -0.952 17.985 19.000 -0.105 0.000 1.118 140 A HN 1.219 nan 8.150 nan 0.000 0.524 141 A N 2.429 124.957 122.820 -0.486 0.000 2.717 141 A HA 0.905 5.193 4.320 -0.054 0.000 0.262 141 A C 0.508 177.920 177.584 -0.288 0.000 1.483 141 A CA 0.055 51.918 52.037 -0.290 0.000 0.889 141 A CB 0.706 19.550 19.000 -0.260 0.000 1.604 141 A HN 1.459 nan 8.150 nan 0.000 0.523 142 S N -2.565 113.018 115.700 -0.195 0.000 2.579 142 S HA 0.436 4.874 4.470 -0.054 0.000 0.272 142 S C 0.690 175.192 174.600 -0.163 0.000 1.141 142 S CA 0.247 58.379 58.200 -0.114 0.000 0.843 142 S CB 1.391 64.549 63.200 -0.069 0.000 1.122 142 S HN 1.484 nan 8.310 nan 0.000 0.468 143 S N 1.697 117.251 115.700 -0.243 0.000 2.522 143 S HA -0.047 4.391 4.470 -0.054 0.000 0.227 143 S C 1.856 176.383 174.600 -0.123 0.000 0.986 143 S CA 1.136 59.077 58.200 -0.432 0.000 0.929 143 S CB -0.611 61.821 63.200 -1.281 0.000 0.769 143 S HN 1.016 nan 8.310 nan 0.000 0.529 144 S N 1.419 117.076 115.700 -0.072 0.000 2.442 144 S HA -0.127 4.311 4.470 -0.054 0.000 0.236 144 S C 1.700 176.260 174.600 -0.067 0.000 1.007 144 S CA 1.445 59.641 58.200 -0.006 0.000 0.965 144 S CB -1.521 61.744 63.200 0.108 0.000 0.773 144 S HN 0.513 nan 8.310 nan 0.000 0.504 145 T N 1.074 115.527 114.554 -0.169 0.000 2.897 145 T HA -0.041 4.277 4.350 -0.054 0.000 0.271 145 T C 0.959 175.463 174.700 -0.326 0.000 1.084 145 T CA 1.296 63.233 62.100 -0.271 0.000 1.123 145 T CB -0.548 68.140 68.868 -0.300 0.000 0.865 145 T HN 0.606 nan 8.240 nan 0.000 0.496 146 Y N 1.406 121.633 120.300 -0.122 0.000 2.497 146 Y HA 0.122 4.636 4.550 -0.060 0.000 0.292 146 Y C 2.115 177.991 175.900 -0.040 0.000 1.137 146 Y CA 0.257 58.310 58.100 -0.078 0.000 1.285 146 Y CB -0.969 37.466 38.460 -0.043 0.000 0.991 146 Y HN 0.354 nan 8.280 nan 0.000 0.556 147 G N 1.242 110.074 108.800 0.053 0.000 2.652 147 G HA2 -0.467 3.461 3.960 -0.054 0.000 0.318 147 G HA3 -0.467 3.461 3.960 -0.054 0.000 0.318 147 G C 0.677 175.613 174.900 0.060 0.000 1.295 147 G CA 0.934 46.046 45.100 0.021 0.000 0.999 147 G HN 0.461 nan 8.290 nan 0.000 0.548 148 D N 0.283 120.709 120.400 0.043 0.000 2.328 148 D HA 0.131 4.739 4.640 -0.054 0.000 0.221 148 D C 0.812 177.146 176.300 0.057 0.000 1.072 148 D CA 0.339 54.358 54.000 0.032 0.000 0.850 148 D CB -0.516 40.281 40.800 -0.005 0.000 0.922 148 D HN 0.719 nan 8.370 nan 0.000 0.516 149 H N 1.649 120.740 119.070 0.034 0.000 3.004 149 H HA 0.081 4.642 4.556 0.007 0.000 0.316 149 H C -1.252 174.106 175.328 0.051 0.000 1.014 149 H CA -0.744 55.334 56.048 0.051 0.000 1.454 149 H CB 1.267 31.087 29.762 0.097 0.000 1.472 149 H HN -0.087 nan 8.280 nan 0.000 0.571 150 P HA 0.087 nan 4.420 nan 0.000 0.234 150 P C -0.250 177.078 177.300 0.047 0.000 1.175 150 P CA 0.239 63.320 63.100 -0.031 0.000 0.801 150 P CB 0.405 32.052 31.700 -0.089 0.000 0.891 151 A N 0.824 123.704 122.820 0.100 0.000 2.425 151 A HA 0.474 4.762 4.320 -0.054 0.000 0.249 151 A C -0.095 177.553 177.584 0.107 0.000 1.084 151 A CA -0.028 52.083 52.037 0.123 0.000 0.781 151 A CB -0.318 18.789 19.000 0.178 0.000 1.019 151 A HN 0.120 nan 8.150 nan 0.000 0.490 152 L N 3.559 124.815 121.223 0.054 0.000 2.365 152 L HA 0.501 4.809 4.340 -0.054 0.000 0.273 152 L C -1.809 175.066 176.870 0.008 0.000 1.000 152 L CA -1.789 53.063 54.840 0.021 0.000 0.819 152 L CB 1.826 43.891 42.059 0.011 0.000 1.284 152 L HN 0.640 nan 8.230 nan 0.000 0.418 153 P HA 0.242 nan 4.420 nan 0.000 0.275 153 P C -1.235 176.028 177.300 -0.062 0.000 1.266 153 P CA -0.652 62.424 63.100 -0.039 0.000 0.793 153 P CB 0.753 32.422 31.700 -0.052 0.000 1.074 154 K N 0.827 121.142 120.400 -0.142 0.000 2.262 154 K HA 0.299 4.587 4.320 -0.054 0.000 0.282 154 K C -0.011 176.502 176.600 -0.145 0.000 1.066 154 K CA -0.486 55.618 56.287 -0.305 0.000 0.901 154 K CB 0.794 32.816 32.500 -0.796 0.000 1.089 154 K HN 0.379 nan 8.250 nan 0.000 0.476 155 V N 0.183 120.091 119.914 -0.011 0.000 2.716 155 V HA 0.288 4.376 4.120 -0.054 0.000 0.304 155 V C 1.020 177.252 176.094 0.231 0.000 1.053 155 V CA -0.523 61.831 62.300 0.088 0.000 0.984 155 V CB 1.586 33.438 31.823 0.049 0.000 1.021 155 V HN 0.591 nan 8.190 nan 0.000 0.467 156 E N 1.697 122.009 120.200 0.186 0.000 2.204 156 E HA -0.136 4.182 4.350 -0.054 0.000 0.195 156 E C 1.742 178.370 176.600 0.047 0.000 0.990 156 E CA 1.880 58.371 56.400 0.151 0.000 0.821 156 E CB -0.168 29.557 29.700 0.043 0.000 0.750 156 E HN 0.979 nan 8.360 nan 0.000 0.477 157 E N 0.430 120.648 120.200 0.030 0.000 2.204 157 E HA -0.042 4.276 4.350 -0.054 0.000 0.194 157 E C -0.092 176.486 176.600 -0.036 0.000 0.989 157 E CA 0.700 57.096 56.400 -0.007 0.000 0.824 157 E CB 0.034 29.733 29.700 -0.001 0.000 0.756 157 E HN 0.118 nan 8.360 nan 0.000 0.477 158 N N 1.284 119.954 118.700 -0.050 0.000 2.511 158 N HA 0.305 5.013 4.740 -0.054 0.000 0.249 158 N C -0.513 174.832 175.510 -0.275 0.000 0.971 158 N CA -0.328 52.596 53.050 -0.209 0.000 0.938 158 N CB 1.186 39.465 38.487 -0.346 0.000 1.131 158 N HN 0.148 nan 8.380 nan 0.000 0.505 159 I N -2.165 118.260 120.570 -0.242 0.000 2.957 159 I HA 0.903 5.041 4.170 -0.054 0.000 0.310 159 I C 0.481 176.564 176.117 -0.057 0.000 1.063 159 I CA -1.043 60.136 61.300 -0.202 0.000 1.033 159 I CB 2.092 39.878 38.000 -0.356 0.000 1.230 159 I HN 0.275 nan 8.210 nan 0.000 0.447 160 G N 1.583 110.395 108.800 0.020 0.000 2.990 160 G HA2 0.366 4.294 3.960 -0.054 0.000 0.208 160 G HA3 0.366 4.294 3.960 -0.054 0.000 0.208 160 G C -0.748 174.102 174.900 -0.084 0.000 1.334 160 G CA -0.951 44.181 45.100 0.054 0.000 1.024 160 G HN 0.702 nan 8.290 nan 0.000 0.574 161 N N 1.313 119.977 118.700 -0.059 0.000 2.530 161 N HA 0.271 4.979 4.740 -0.054 0.000 0.273 161 N C -2.604 172.848 175.510 -0.095 0.000 1.173 161 N CA -0.708 52.287 53.050 -0.092 0.000 0.967 161 N CB 1.176 39.631 38.487 -0.053 0.000 1.109 161 N HN 0.083 nan 8.380 nan 0.000 0.453 162 P HA 0.171 nan 4.420 nan 0.000 0.275 162 P C 0.343 177.618 177.300 -0.041 0.000 1.227 162 P CA -0.140 62.904 63.100 -0.093 0.000 0.781 162 P CB 0.727 32.368 31.700 -0.098 0.000 0.906 163 L N 0.949 122.162 121.223 -0.018 0.000 2.640 163 L HA 0.177 4.485 4.340 -0.054 0.000 0.230 163 L C 0.518 177.400 176.870 0.020 0.000 1.123 163 L CA 0.361 55.201 54.840 0.000 0.000 0.900 163 L CB -0.007 42.054 42.059 0.003 0.000 1.146 163 L HN 0.435 nan 8.230 nan 0.000 0.484 164 S N -3.724 111.995 115.700 0.030 0.000 2.537 164 S HA 0.430 4.868 4.470 -0.054 0.000 0.270 164 S C -2.482 172.153 174.600 0.060 0.000 1.142 164 S CA -1.090 57.146 58.200 0.060 0.000 0.870 164 S CB 1.771 65.035 63.200 0.106 0.000 1.112 164 S HN -0.303 nan 8.310 nan 0.000 0.466 165 P HA -0.149 nan 4.420 nan 0.000 0.217 165 P C 1.095 178.442 177.300 0.078 0.000 1.148 165 P CA 1.084 64.219 63.100 0.059 0.000 0.828 165 P CB -0.172 31.564 31.700 0.060 0.000 0.783 166 Y N 0.997 121.293 120.300 -0.007 0.000 2.097 166 Y HA -0.234 4.283 4.550 -0.055 0.000 0.282 166 Y C 2.376 178.272 175.900 -0.007 0.000 1.152 166 Y CA 1.763 59.856 58.100 -0.011 0.000 1.136 166 Y CB -1.168 37.280 38.460 -0.019 0.000 0.975 166 Y HN -0.094 nan 8.280 nan 0.000 0.498 167 A N -0.413 122.333 122.820 -0.123 0.000 1.940 167 A HA -0.183 4.105 4.320 -0.054 0.000 0.219 167 A C 2.373 179.864 177.584 -0.156 0.000 1.176 167 A CA 2.182 54.095 52.037 -0.207 0.000 0.631 167 A CB -1.407 17.549 19.000 -0.074 0.000 0.814 167 A HN 0.383 nan 8.150 nan 0.000 0.446 168 V N 0.545 120.415 119.914 -0.073 0.000 2.261 168 V HA -0.285 3.803 4.120 -0.054 0.000 0.246 168 V C 3.081 179.153 176.094 -0.037 0.000 1.047 168 V CA 2.642 64.939 62.300 -0.006 0.000 1.015 168 V CB -1.617 30.212 31.823 0.011 0.000 0.642 168 V HN 0.866 nan 8.190 nan 0.000 0.446 169 T N -1.526 112.975 114.554 -0.089 0.000 2.665 169 T HA -0.291 4.027 4.350 -0.054 0.000 0.268 169 T C 1.937 176.527 174.700 -0.182 0.000 1.035 169 T CA 1.557 63.596 62.100 -0.101 0.000 1.151 169 T CB -0.363 68.465 68.868 -0.067 0.000 0.862 169 T HN 0.280 nan 8.240 nan 0.000 0.438 170 K N 0.161 120.386 120.400 -0.291 0.000 2.057 170 K HA -0.034 4.254 4.320 -0.054 0.000 0.207 170 K C 2.088 178.581 176.600 -0.179 0.000 1.049 170 K CA 1.368 57.477 56.287 -0.297 0.000 0.931 170 K CB -0.854 31.387 32.500 -0.432 0.000 0.714 170 K HN 0.597 nan 8.250 nan 0.000 0.440 171 Y N 1.969 122.122 120.300 -0.245 0.000 2.181 171 Y HA -0.211 4.311 4.550 -0.047 0.000 0.288 171 Y C 2.042 177.842 175.900 -0.166 0.000 1.146 171 Y CA 0.927 58.911 58.100 -0.193 0.000 1.164 171 Y CB -0.422 37.933 38.460 -0.175 0.000 0.982 171 Y HN -0.239 nan 8.280 nan 0.000 0.515 172 V N 1.016 120.761 119.914 -0.281 0.000 2.407 172 V HA -0.339 3.748 4.120 -0.054 0.000 0.248 172 V C 2.062 177.996 176.094 -0.268 0.000 1.055 172 V CA 2.038 64.143 62.300 -0.325 0.000 1.049 172 V CB -0.869 30.866 31.823 -0.147 0.000 0.662 172 V HN 0.409 nan 8.190 nan 0.000 0.455 173 N N 0.498 118.976 118.700 -0.371 0.000 2.094 173 N HA -0.206 4.502 4.740 -0.054 0.000 0.191 173 N C 1.784 177.035 175.510 -0.432 0.000 1.023 173 N CA 1.828 54.388 53.050 -0.815 0.000 0.857 173 N CB -0.317 37.445 38.487 -1.207 0.000 1.013 173 N HN 0.640 nan 8.380 nan 0.000 0.426 174 E N 0.243 120.311 120.200 -0.219 0.000 2.047 174 E HA -0.090 4.228 4.350 -0.054 0.000 0.191 174 E C 2.064 178.601 176.600 -0.105 0.000 0.987 174 E CA 0.809 57.183 56.400 -0.042 0.000 0.799 174 E CB -0.213 29.458 29.700 -0.049 0.000 0.752 174 E HN 0.360 nan 8.360 nan 0.000 0.449 175 I N 0.514 120.895 120.570 -0.316 0.000 2.127 175 I HA -0.315 3.822 4.170 -0.054 0.000 0.241 175 I C 2.338 178.392 176.117 -0.105 0.000 1.075 175 I CA 1.333 62.451 61.300 -0.304 0.000 1.334 175 I CB -0.445 37.245 38.000 -0.516 0.000 1.040 175 I HN 0.068 nan 8.210 nan 0.000 0.405 176 Y N 1.005 121.278 120.300 -0.045 0.000 2.128 176 Y HA -0.290 4.229 4.550 -0.052 0.000 0.284 176 Y C 2.672 178.643 175.900 0.118 0.000 1.154 176 Y CA 1.253 59.402 58.100 0.082 0.000 1.149 176 Y CB -1.055 37.477 38.460 0.120 0.000 0.976 176 Y HN 0.145 nan 8.280 nan 0.000 0.505 177 A N -0.221 122.735 122.820 0.225 0.000 1.883 177 A HA -0.307 3.981 4.320 -0.054 0.000 0.217 177 A C 2.133 179.847 177.584 0.217 0.000 1.186 177 A CA 2.110 54.247 52.037 0.167 0.000 0.624 177 A CB -0.876 18.228 19.000 0.174 0.000 0.822 177 A HN 0.565 nan 8.150 nan 0.000 0.444 178 Q N -0.800 119.094 119.800 0.157 0.000 2.061 178 Q HA -0.127 4.181 4.340 -0.054 0.000 0.204 178 Q C 2.105 178.178 176.000 0.123 0.000 0.984 178 Q CA 1.743 57.614 55.803 0.113 0.000 0.846 178 Q CB -0.428 28.337 28.738 0.046 0.000 0.902 178 Q HN 0.437 nan 8.270 nan 0.000 0.421 179 V N -0.166 119.832 119.914 0.140 0.000 2.407 179 V HA -0.270 3.817 4.120 -0.054 0.000 0.248 179 V C 1.612 177.798 176.094 0.153 0.000 1.055 179 V CA 1.682 64.053 62.300 0.118 0.000 1.049 179 V CB -0.480 31.411 31.823 0.114 0.000 0.662 179 V HN 0.419 nan 8.190 nan 0.000 0.455 180 Y N 0.001 120.380 120.300 0.132 0.000 2.224 180 Y HA -0.229 4.288 4.550 -0.054 0.000 0.289 180 Y C 2.438 178.461 175.900 0.205 0.000 1.146 180 Y CA 1.287 59.527 58.100 0.233 0.000 1.182 180 Y CB -0.300 38.298 38.460 0.230 0.000 0.983 180 Y HN 0.266 nan 8.280 nan 0.000 0.524 181 A N 0.064 123.048 122.820 0.274 0.000 1.898 181 A HA -0.176 4.112 4.320 -0.054 0.000 0.216 181 A C 2.174 179.796 177.584 0.063 0.000 1.181 181 A CA 1.445 53.580 52.037 0.162 0.000 0.620 181 A CB -0.488 18.584 19.000 0.120 0.000 0.819 181 A HN 0.369 nan 8.150 nan 0.000 0.442 182 R N -1.192 119.317 120.500 0.016 0.000 2.070 182 R HA -0.115 4.193 4.340 -0.054 0.000 0.233 182 R C 2.583 178.801 176.300 -0.136 0.000 1.137 182 R CA 2.010 58.080 56.100 -0.051 0.000 0.945 182 R CB -0.443 29.822 30.300 -0.058 0.000 0.845 182 R HN 0.662 nan 8.270 nan 0.000 0.430 183 T N -1.799 112.584 114.554 -0.285 0.000 3.031 183 T HA -0.025 4.293 4.350 -0.054 0.000 0.254 183 T C 1.148 175.474 174.700 -0.625 0.000 1.060 183 T CA 0.627 62.400 62.100 -0.545 0.000 1.135 183 T CB 0.097 68.467 68.868 -0.829 0.000 0.896 183 T HN 0.251 nan 8.240 nan 0.000 0.472 184 Y N 0.397 120.647 120.300 -0.084 0.000 2.445 184 Y HA 0.526 5.043 4.550 -0.054 0.000 0.247 184 Y C 1.928 177.846 175.900 0.029 0.000 1.129 184 Y CA -0.631 57.432 58.100 -0.061 0.000 1.251 184 Y CB 0.103 38.482 38.460 -0.135 0.000 1.176 184 Y HN 0.298 nan 8.280 nan 0.000 0.522 185 G N 0.865 109.754 108.800 0.150 0.000 2.160 185 G HA2 -0.349 3.579 3.960 -0.054 0.000 0.251 185 G HA3 -0.349 3.579 3.960 -0.054 0.000 0.251 185 G C -0.212 174.804 174.900 0.194 0.000 1.008 185 G CA -0.010 45.167 45.100 0.129 0.000 0.724 185 G HN 0.315 nan 8.290 nan 0.000 0.514 186 F N 1.837 121.853 119.950 0.110 0.000 2.368 186 F HA 0.595 5.090 4.527 -0.054 0.000 0.362 186 F C 0.672 176.530 175.800 0.097 0.000 1.137 186 F CA -0.906 57.151 58.000 0.094 0.000 1.161 186 F CB 0.465 39.535 39.000 0.116 0.000 1.265 186 F HN 0.004 nan 8.300 nan 0.000 0.530 187 K N 4.101 124.355 120.400 -0.243 0.000 2.258 187 K HA 0.350 4.638 4.320 -0.054 0.000 0.284 187 K C 0.175 176.653 176.600 -0.203 0.000 1.051 187 K CA -0.325 55.881 56.287 -0.135 0.000 0.923 187 K CB 0.959 33.420 32.500 -0.065 0.000 1.046 187 K HN 0.677 nan 8.250 nan 0.000 0.474 188 T N -0.269 114.296 114.554 0.018 0.000 2.926 188 T HA 0.663 4.981 4.350 -0.054 0.000 0.289 188 T C -0.201 174.658 174.700 0.265 0.000 1.054 188 T CA -0.919 61.308 62.100 0.211 0.000 1.015 188 T CB 0.892 70.034 68.868 0.457 0.000 1.167 188 T HN 0.341 nan 8.240 nan 0.000 0.526 189 I N 0.849 121.603 120.570 0.307 0.000 2.466 189 I HA 0.561 4.699 4.170 -0.054 0.000 0.289 189 I C 0.489 176.566 176.117 -0.066 0.000 1.026 189 I CA -0.989 60.423 61.300 0.186 0.000 1.078 189 I CB 2.022 40.130 38.000 0.181 0.000 1.249 189 I HN 0.973 nan 8.210 nan 0.000 0.429 190 G N 7.009 115.649 108.800 -0.267 0.000 2.343 190 G HA2 0.670 4.597 3.960 -0.054 0.000 0.319 190 G HA3 0.670 4.597 3.960 -0.054 0.000 0.319 190 G C -0.822 173.812 174.900 -0.443 0.000 1.126 190 G CA -0.449 44.074 45.100 -0.963 0.000 0.889 190 G HN 0.448 nan 8.290 nan 0.000 0.457 191 L N 2.942 123.849 121.223 -0.526 0.000 2.276 191 L HA 0.399 4.707 4.340 -0.054 0.000 0.286 191 L C 0.555 177.169 176.870 -0.427 0.000 1.024 191 L CA -0.683 53.966 54.840 -0.318 0.000 0.826 191 L CB 1.502 43.411 42.059 -0.249 0.000 1.211 191 L HN 0.417 nan 8.230 nan 0.000 0.422 192 R N 3.731 124.140 120.500 -0.152 0.000 2.309 192 R HA 0.221 4.529 4.340 -0.054 0.000 0.331 192 R C -0.688 175.704 176.300 0.153 0.000 1.116 192 R CA -0.105 55.955 56.100 -0.067 0.000 0.970 192 R CB 0.035 30.380 30.300 0.075 0.000 1.024 192 R HN 0.454 nan 8.270 nan 0.000 0.472 193 Y N 1.586 121.938 120.300 0.086 0.000 2.379 193 Y HA 0.052 4.569 4.550 -0.054 0.000 0.337 193 Y C 0.523 176.514 175.900 0.151 0.000 1.238 193 Y CA -0.583 57.609 58.100 0.153 0.000 1.405 193 Y CB 0.647 39.156 38.460 0.082 0.000 1.310 193 Y HN 0.395 nan 8.280 nan 0.000 0.569 194 F N 1.911 122.006 119.950 0.242 0.000 2.471 194 F HA 0.269 4.761 4.527 -0.058 0.000 0.318 194 F C -0.699 175.170 175.800 0.115 0.000 1.308 194 F CA -1.396 56.691 58.000 0.145 0.000 1.162 194 F CB -0.143 38.915 39.000 0.098 0.000 1.383 194 F HN 0.496 nan 8.300 nan 0.000 0.552 195 N N -0.027 118.815 118.700 0.236 0.000 2.573 195 N HA -0.136 4.572 4.740 -0.054 0.000 0.275 195 N C -1.005 174.741 175.510 0.393 0.000 1.208 195 N CA 0.144 53.345 53.050 0.250 0.000 0.688 195 N CB -0.883 37.652 38.487 0.081 0.000 0.882 195 N HN 0.111 nan 8.380 nan 0.000 0.548 196 V N 1.606 121.718 119.914 0.331 0.000 2.732 196 V HA 0.729 4.817 4.120 -0.054 0.000 0.297 196 V C 0.492 176.911 176.094 0.541 0.000 1.060 196 V CA -0.078 62.406 62.300 0.307 0.000 1.038 196 V CB 0.520 32.355 31.823 0.021 0.000 1.003 196 V HN 0.452 nan 8.190 nan 0.000 0.481 197 F N 0.422 120.569 119.950 0.329 0.000 2.685 197 F HA 1.029 5.523 4.527 -0.055 0.000 0.315 197 F C 0.050 176.014 175.800 0.273 0.000 1.126 197 F CA -0.043 58.084 58.000 0.212 0.000 0.950 197 F CB 1.665 40.734 39.000 0.115 0.000 1.360 197 F HN 1.019 nan 8.300 nan 0.000 0.469 198 G N 0.751 109.659 108.800 0.180 0.000 2.320 198 G HA2 0.192 4.120 3.960 -0.054 0.000 0.274 198 G HA3 0.192 4.120 3.960 -0.054 0.000 0.274 198 G C -1.755 173.056 174.900 -0.149 0.000 1.324 198 G CA -1.199 43.961 45.100 0.100 0.000 0.957 198 G HN 0.843 nan 8.290 nan 0.000 0.481 199 R N 0.530 120.842 120.500 -0.314 0.000 2.570 199 R HA 0.482 4.790 4.340 -0.054 0.000 0.277 199 R C 0.684 176.343 176.300 -1.067 0.000 1.039 199 R CA 0.576 56.076 56.100 -0.999 0.000 1.065 199 R CB 0.129 29.928 30.300 -0.835 0.000 0.964 199 R HN 0.800 nan 8.270 nan 0.000 0.428 200 R N -0.369 118.930 120.500 -2.000 0.000 3.919 200 R HA -0.209 4.099 4.340 -0.054 0.000 0.412 200 R C -0.258 175.719 176.300 -0.539 0.000 1.102 200 R CA 0.962 56.423 56.100 -1.066 0.000 1.082 200 R CB -1.317 28.753 30.300 -0.383 0.000 1.671 200 R HN 0.741 nan 8.270 nan 0.000 0.540 201 Q N 1.848 121.151 119.800 -0.829 0.000 2.307 201 Q HA 0.062 4.369 4.340 -0.054 0.000 0.259 201 Q C -0.370 175.534 176.000 -0.161 0.000 0.998 201 Q CA -0.194 55.156 55.803 -0.756 0.000 0.923 201 Q CB 0.836 28.789 28.738 -1.308 0.000 1.196 201 Q HN 0.015 nan 8.270 nan 0.000 0.416 202 D N 5.844 126.245 120.400 0.001 0.000 2.502 202 D HA -0.038 4.570 4.640 -0.054 0.000 0.249 202 D C -1.673 174.727 176.300 0.168 0.000 1.188 202 D CA -0.895 53.198 54.000 0.155 0.000 0.890 202 D CB 1.246 42.198 40.800 0.254 0.000 1.140 202 D HN 0.503 nan 8.370 nan 0.000 0.505 203 P HA 0.044 nan 4.420 nan 0.000 0.252 203 P C -0.098 177.312 177.300 0.184 0.000 1.218 203 P CA 0.016 63.236 63.100 0.200 0.000 0.807 203 P CB 0.673 32.547 31.700 0.290 0.000 1.072 204 N N 0.511 119.343 118.700 0.221 0.000 2.476 204 N HA 0.463 5.171 4.740 -0.054 0.000 0.276 204 N C 0.579 176.190 175.510 0.169 0.000 1.204 204 N CA 0.490 53.649 53.050 0.181 0.000 0.974 204 N CB 0.468 39.072 38.487 0.194 0.000 1.204 204 N HN 0.073 nan 8.380 nan 0.000 0.543 205 G N -1.118 107.756 108.800 0.125 0.000 2.721 205 G HA2 0.036 3.964 3.960 -0.054 0.000 0.686 205 G HA3 0.036 3.964 3.960 -0.054 0.000 0.686 205 G C 0.638 175.548 174.900 0.017 0.000 1.236 205 G CA -0.138 45.017 45.100 0.092 0.000 0.786 205 G HN 0.694 nan 8.290 nan 0.000 0.616 206 A N 0.870 123.619 122.820 -0.118 0.000 2.076 206 A HA 0.115 4.403 4.320 -0.054 0.000 0.220 206 A C 1.461 178.889 177.584 -0.259 0.000 1.160 206 A CA 2.317 54.202 52.037 -0.254 0.000 0.653 206 A CB -0.256 18.476 19.000 -0.447 0.000 0.801 206 A HN 1.179 nan 8.150 nan 0.000 0.455 207 Y N -0.323 120.010 120.300 0.054 0.000 2.683 207 Y HA 0.556 5.074 4.550 -0.054 0.000 0.297 207 Y C 1.164 177.084 175.900 0.034 0.000 1.147 207 Y CA -0.895 57.226 58.100 0.035 0.000 1.274 207 Y CB -0.850 37.627 38.460 0.028 0.000 1.143 207 Y HN 0.296 nan 8.280 nan 0.000 0.527 208 A N 0.941 123.849 122.820 0.146 0.000 2.462 208 A HA 0.563 4.851 4.320 -0.054 0.000 0.243 208 A C 0.775 178.391 177.584 0.054 0.000 1.076 208 A CA -0.006 52.092 52.037 0.103 0.000 0.773 208 A CB -0.028 19.023 19.000 0.084 0.000 1.010 208 A HN 0.439 nan 8.150 nan 0.000 0.493 209 A N 1.807 124.643 122.820 0.026 0.000 2.425 209 A HA 0.359 4.647 4.320 -0.054 0.000 0.242 209 A C 1.452 178.967 177.584 -0.114 0.000 1.077 209 A CA 0.287 52.315 52.037 -0.015 0.000 0.781 209 A CB 0.086 19.093 19.000 0.012 0.000 1.020 209 A HN 1.817 nan 8.150 nan 0.000 0.494 210 V N 2.707 122.501 119.914 -0.200 0.000 2.324 210 V HA -0.255 3.833 4.120 -0.054 0.000 0.250 210 V C 2.104 177.826 176.094 -0.618 0.000 1.060 210 V CA 2.626 64.618 62.300 -0.513 0.000 1.042 210 V CB -0.792 30.627 31.823 -0.673 0.000 0.650 210 V HN 0.781 nan 8.190 nan 0.000 0.450 211 I N 0.859 121.150 120.570 -0.464 0.000 2.113 211 I HA -0.118 4.020 4.170 -0.054 0.000 0.238 211 I C -0.045 175.861 176.117 -0.352 0.000 1.070 211 I CA 2.012 63.040 61.300 -0.453 0.000 1.332 211 I CB -1.514 36.181 38.000 -0.508 0.000 1.044 211 I HN 0.375 nan 8.210 nan 0.000 0.402 212 P HA -0.158 nan 4.420 nan 0.000 0.223 212 P C 1.262 178.459 177.300 -0.170 0.000 1.151 212 P CA 1.377 64.238 63.100 -0.398 0.000 0.787 212 P CB 0.043 31.625 31.700 -0.196 0.000 0.788 213 K N -0.049 120.290 120.400 -0.102 0.000 1.985 213 K HA -0.132 4.155 4.320 -0.054 0.000 0.210 213 K C 1.919 178.609 176.600 0.150 0.000 1.047 213 K CA 1.595 57.896 56.287 0.023 0.000 0.932 213 K CB -1.051 31.453 32.500 0.006 0.000 0.716 213 K HN -0.042 nan 8.250 nan 0.000 0.439 214 W N 1.282 122.519 121.300 -0.106 0.000 2.363 214 W HA -0.073 4.555 4.660 -0.054 0.000 0.296 214 W C 2.221 178.667 176.519 -0.121 0.000 1.212 214 W CA 1.512 58.789 57.345 -0.113 0.000 1.260 214 W CB -1.301 28.080 29.460 -0.131 0.000 1.131 214 W HN 0.158 nan 8.180 nan 0.000 0.530 215 T N 0.451 115.035 114.554 0.050 0.000 2.684 215 T HA -0.177 4.141 4.350 -0.054 0.000 0.267 215 T C 2.040 176.728 174.700 -0.020 0.000 1.036 215 T CA 2.344 64.412 62.100 -0.053 0.000 1.148 215 T CB -0.734 67.973 68.868 -0.268 0.000 0.863 215 T HN 0.130 nan 8.240 nan 0.000 0.436 216 A N 1.309 124.127 122.820 -0.002 0.000 1.933 216 A HA 0.143 4.431 4.320 -0.054 0.000 0.218 216 A C 2.619 180.218 177.584 0.025 0.000 1.175 216 A CA 1.893 53.952 52.037 0.037 0.000 0.628 216 A CB -1.067 17.977 19.000 0.074 0.000 0.814 216 A HN 0.516 nan 8.150 nan 0.000 0.444 217 A N -0.506 122.334 122.820 0.033 0.000 1.855 217 A HA -0.103 4.185 4.320 -0.054 0.000 0.215 217 A C 2.276 179.841 177.584 -0.031 0.000 1.191 217 A CA 1.791 53.827 52.037 -0.002 0.000 0.613 217 A CB -0.560 18.432 19.000 -0.014 0.000 0.829 217 A HN 0.510 nan 8.150 nan 0.000 0.442 218 M N -0.709 118.877 119.600 -0.025 0.000 2.108 218 M HA -0.116 4.332 4.480 -0.054 0.000 0.261 218 M C 2.207 178.509 176.300 0.004 0.000 1.066 218 M CA 1.344 56.636 55.300 -0.013 0.000 1.107 218 M CB -0.471 32.143 32.600 0.023 0.000 1.356 218 M HN 0.392 nan 8.290 nan 0.000 0.406 219 L N -0.075 121.140 121.223 -0.015 0.000 2.017 219 L HA -0.236 4.072 4.340 -0.054 0.000 0.208 219 L C 2.329 179.182 176.870 -0.027 0.000 1.073 219 L CA 1.532 56.342 54.840 -0.051 0.000 0.745 219 L CB -0.416 41.587 42.059 -0.094 0.000 0.894 219 L HN 0.286 nan 8.230 nan 0.000 0.432 220 K N -0.443 119.946 120.400 -0.018 0.000 2.366 220 K HA 0.033 4.321 4.320 -0.054 0.000 0.198 220 K C 0.914 177.509 176.600 -0.008 0.000 1.044 220 K CA 0.624 56.905 56.287 -0.010 0.000 0.973 220 K CB 0.077 32.571 32.500 -0.009 0.000 0.767 220 K HN 0.453 nan 8.250 nan 0.000 0.475 221 G N 2.641 111.432 108.800 -0.014 0.000 2.248 221 G HA2 -0.179 3.749 3.960 -0.054 0.000 0.263 221 G HA3 -0.179 3.749 3.960 -0.054 0.000 0.263 221 G C -0.606 174.265 174.900 -0.048 0.000 1.082 221 G CA -0.058 45.028 45.100 -0.023 0.000 0.863 221 G HN 0.210 nan 8.290 nan 0.000 0.495 222 D N -0.068 120.294 120.400 -0.064 0.000 2.487 222 D HA 0.344 4.952 4.640 -0.054 0.000 0.262 222 D C 0.273 176.474 176.300 -0.166 0.000 1.130 222 D CA -0.541 53.407 54.000 -0.087 0.000 1.038 222 D CB 0.711 41.479 40.800 -0.053 0.000 1.142 222 D HN 0.193 nan 8.370 nan 0.000 0.575 223 D N 0.078 120.342 120.400 -0.227 0.000 2.414 223 D HA 0.126 4.734 4.640 -0.054 0.000 0.242 223 D C -0.443 175.544 176.300 -0.523 0.000 1.129 223 D CA 0.216 53.964 54.000 -0.420 0.000 0.885 223 D CB 1.484 41.941 40.800 -0.572 0.000 1.198 223 D HN -0.108 nan 8.370 nan 0.000 0.437 224 V N 3.565 123.109 119.914 -0.617 0.000 2.357 224 V HA 0.147 4.235 4.120 -0.054 0.000 0.284 224 V C -0.688 174.983 176.094 -0.704 0.000 1.018 224 V CA -0.691 61.207 62.300 -0.671 0.000 0.841 224 V CB 0.512 31.837 31.823 -0.830 0.000 0.991 224 V HN 0.354 nan 8.190 nan 0.000 0.437 225 Y N 4.783 124.938 120.300 -0.241 0.000 2.310 225 Y HA 0.589 5.107 4.550 -0.054 0.000 0.326 225 Y C 0.341 176.197 175.900 -0.073 0.000 1.151 225 Y CA -0.778 57.234 58.100 -0.147 0.000 1.195 225 Y CB 1.313 39.758 38.460 -0.025 0.000 1.210 225 Y HN 0.433 nan 8.280 nan 0.000 0.483 226 I N 3.925 124.462 120.570 -0.055 0.000 2.382 226 I HA 0.219 4.357 4.170 -0.054 0.000 0.285 226 I C -0.793 175.290 176.117 -0.058 0.000 1.007 226 I CA -0.845 60.403 61.300 -0.087 0.000 1.142 226 I CB 0.840 38.519 38.000 -0.535 0.000 1.289 226 I HN 0.560 nan 8.210 nan 0.000 0.453 227 N N 6.669 125.382 118.700 0.022 0.000 2.434 227 N HA 0.338 5.046 4.740 -0.054 0.000 0.273 227 N C 0.598 175.937 175.510 -0.285 0.000 1.210 227 N CA 0.479 53.496 53.050 -0.055 0.000 0.992 227 N CB 0.888 39.396 38.487 0.036 0.000 1.355 227 N HN 1.005 nan 8.380 nan 0.000 0.495 228 G N 2.582 111.058 108.800 -0.540 0.000 2.594 228 G HA2 -0.259 3.669 3.960 -0.054 0.000 0.217 228 G HA3 -0.259 3.669 3.960 -0.054 0.000 0.217 228 G C -0.066 174.550 174.900 -0.472 0.000 1.163 228 G CA 0.177 44.455 45.100 -1.370 0.000 1.074 228 G HN 0.477 nan 8.290 nan 0.000 0.589 229 D N 0.793 121.019 120.400 -0.290 0.000 2.379 229 D HA 0.388 4.995 4.640 -0.054 0.000 0.208 229 D C 1.853 178.325 176.300 0.287 0.000 1.065 229 D CA 1.362 55.431 54.000 0.115 0.000 0.848 229 D CB -0.054 40.846 40.800 0.166 0.000 0.949 229 D HN 2.274 nan 8.370 nan 0.000 0.509 230 G N 0.799 109.729 108.800 0.216 0.000 2.184 230 G HA2 -0.314 3.614 3.960 -0.054 0.000 0.264 230 G HA3 -0.314 3.614 3.960 -0.054 0.000 0.264 230 G C 0.924 175.960 174.900 0.226 0.000 0.975 230 G CA 0.375 45.608 45.100 0.223 0.000 0.642 230 G HN 0.323 nan 8.290 nan 0.000 0.536 231 E N 0.575 120.920 120.200 0.242 0.000 2.478 231 E HA 0.079 4.397 4.350 -0.054 0.000 0.194 231 E C 1.195 178.000 176.600 0.341 0.000 1.045 231 E CA 0.548 57.103 56.400 0.258 0.000 0.868 231 E CB -0.136 29.712 29.700 0.247 0.000 0.885 231 E HN 0.501 nan 8.360 nan 0.000 0.505 232 T N 2.117 116.844 114.554 0.288 0.000 2.871 232 T HA 0.108 4.426 4.350 -0.054 0.000 0.296 232 T C 0.438 175.296 174.700 0.263 0.000 0.998 232 T CA 0.163 62.398 62.100 0.225 0.000 1.162 232 T CB 0.359 69.342 68.868 0.192 0.000 0.947 232 T HN 0.065 nan 8.240 nan 0.000 0.536 233 S N 3.513 119.417 115.700 0.340 0.000 2.568 233 S HA 0.894 5.332 4.470 -0.054 0.000 0.302 233 S C -0.636 174.023 174.600 0.098 0.000 1.082 233 S CA -1.203 57.144 58.200 0.244 0.000 1.009 233 S CB 2.220 65.566 63.200 0.243 0.000 1.069 233 S HN 0.493 nan 8.310 nan 0.000 0.500 234 R N 0.131 120.607 120.500 -0.040 0.000 2.707 234 R HA 0.508 4.816 4.340 -0.054 0.000 0.272 234 R C -2.012 174.111 176.300 -0.294 0.000 1.011 234 R CA -0.627 55.278 56.100 -0.325 0.000 0.893 234 R CB 1.475 31.183 30.300 -0.986 0.000 1.233 234 R HN 0.799 nan 8.270 nan 0.000 0.464 235 D N 2.677 122.973 120.400 -0.174 0.000 2.622 235 D HA 0.181 4.789 4.640 -0.054 0.000 0.262 235 D C -0.677 175.650 176.300 0.044 0.000 1.189 235 D CA -0.252 53.743 54.000 -0.007 0.000 0.985 235 D CB -0.153 40.669 40.800 0.038 0.000 0.994 235 D HN 0.233 nan 8.370 nan 0.000 0.513 236 F N 1.289 121.378 119.950 0.231 0.000 2.578 236 F HA 0.057 4.554 4.527 -0.050 0.000 0.376 236 F C 1.195 177.261 175.800 0.443 0.000 1.085 236 F CA -0.363 57.835 58.000 0.329 0.000 1.260 236 F CB 0.517 39.625 39.000 0.181 0.000 1.095 236 F HN 0.169 nan 8.300 nan 0.000 0.573 237 C N 6.967 126.629 119.300 0.605 0.000 2.344 237 C HA 0.440 4.868 4.460 -0.054 0.000 0.326 237 C C -0.421 174.577 174.990 0.014 0.000 1.201 237 C CA -1.131 58.069 59.018 0.304 0.000 1.410 237 C CB -0.971 26.889 27.740 0.199 0.000 2.070 237 C HN 0.730 nan 8.230 nan 0.000 0.445 238 Y N 6.081 126.149 120.300 -0.388 0.000 2.497 238 Y HA 0.279 4.796 4.550 -0.054 0.000 0.334 238 Y C 1.340 177.007 175.900 -0.389 0.000 1.199 238 Y CA -0.039 57.580 58.100 -0.801 0.000 1.425 238 Y CB 0.641 38.743 38.460 -0.596 0.000 1.291 238 Y HN 0.778 nan 8.280 nan 0.000 0.562 239 I N 1.581 121.532 120.570 -1.031 0.000 2.185 239 I HA -0.340 3.798 4.170 -0.054 0.000 0.246 239 I C 1.552 177.314 176.117 -0.592 0.000 1.088 239 I CA 1.812 62.662 61.300 -0.749 0.000 1.347 239 I CB -0.471 37.092 38.000 -0.730 0.000 1.041 239 I HN 0.527 nan 8.210 nan 0.000 0.415 240 D N 1.197 121.219 120.400 -0.629 0.000 2.182 240 D HA -0.153 4.454 4.640 -0.054 0.000 0.201 240 D C 1.997 178.202 176.300 -0.159 0.000 0.986 240 D CA 1.063 54.906 54.000 -0.262 0.000 0.847 240 D CB -0.432 40.348 40.800 -0.034 0.000 0.942 240 D HN 0.424 nan 8.370 nan 0.000 0.467 241 N N 0.104 118.739 118.700 -0.108 0.000 2.120 241 N HA -0.106 4.601 4.740 -0.054 0.000 0.188 241 N C 1.947 177.407 175.510 -0.084 0.000 1.024 241 N CA 0.575 53.627 53.050 0.002 0.000 0.852 241 N CB -0.381 38.168 38.487 0.103 0.000 1.003 241 N HN 0.138 nan 8.380 nan 0.000 0.424 242 V N 2.233 122.016 119.914 -0.219 0.000 2.427 242 V HA -0.152 3.936 4.120 -0.054 0.000 0.248 242 V C 2.344 178.275 176.094 -0.272 0.000 1.051 242 V CA 0.946 63.066 62.300 -0.302 0.000 1.048 242 V CB -0.333 31.162 31.823 -0.547 0.000 0.666 242 V HN 0.172 nan 8.190 nan 0.000 0.456 243 I N 0.030 120.430 120.570 -0.284 0.000 2.127 243 I HA -0.300 3.837 4.170 -0.054 0.000 0.241 243 I C 2.529 178.487 176.117 -0.265 0.000 1.075 243 I CA 1.820 62.978 61.300 -0.237 0.000 1.334 243 I CB -1.449 36.434 38.000 -0.195 0.000 1.040 243 I HN 0.458 nan 8.210 nan 0.000 0.405 244 Q N 0.440 119.991 119.800 -0.415 0.000 2.045 244 Q HA -0.296 4.012 4.340 -0.054 0.000 0.206 244 Q C 2.330 178.029 176.000 -0.502 0.000 0.991 244 Q CA 2.453 57.719 55.803 -0.895 0.000 0.851 244 Q CB -0.150 28.142 28.738 -0.743 0.000 0.911 244 Q HN 0.348 nan 8.270 nan 0.000 0.418 245 M N 0.617 120.032 119.600 -0.309 0.000 2.229 245 M HA -0.102 4.346 4.480 -0.054 0.000 0.264 245 M C 1.461 177.649 176.300 -0.186 0.000 1.063 245 M CA 1.356 56.483 55.300 -0.289 0.000 1.114 245 M CB -0.112 32.242 32.600 -0.410 0.000 1.387 245 M HN 0.208 nan 8.290 nan 0.000 0.420 246 N N 0.098 118.723 118.700 -0.126 0.000 2.120 246 N HA -0.114 4.593 4.740 -0.054 0.000 0.188 246 N C 1.749 177.271 175.510 0.019 0.000 1.024 246 N CA 1.839 54.866 53.050 -0.038 0.000 0.852 246 N CB -0.186 38.288 38.487 -0.023 0.000 1.003 246 N HN 0.434 nan 8.380 nan 0.000 0.424 247 I N 0.750 121.328 120.570 0.012 0.000 2.353 247 I HA -0.210 3.928 4.170 -0.054 0.000 0.248 247 I C 2.001 178.179 176.117 0.102 0.000 1.119 247 I CA 0.408 61.788 61.300 0.132 0.000 1.417 247 I CB -0.055 38.052 38.000 0.179 0.000 1.078 247 I HN 0.045 nan 8.210 nan 0.000 0.421 248 L N 0.434 121.662 121.223 0.009 0.000 2.012 248 L HA -0.232 4.075 4.340 -0.054 0.000 0.210 248 L C 2.674 179.522 176.870 -0.037 0.000 1.073 248 L CA 1.868 56.700 54.840 -0.012 0.000 0.748 248 L CB -1.027 40.979 42.059 -0.088 0.000 0.891 248 L HN 0.139 nan 8.230 nan 0.000 0.431 249 S N -0.838 114.821 115.700 -0.068 0.000 2.402 249 S HA -0.087 4.351 4.470 -0.054 0.000 0.229 249 S C 2.044 176.647 174.600 0.006 0.000 1.021 249 S CA 0.897 59.062 58.200 -0.059 0.000 0.974 249 S CB -0.334 62.824 63.200 -0.069 0.000 0.800 249 S HN 0.517 nan 8.310 nan 0.000 0.484 250 A N 0.375 123.210 122.820 0.025 0.000 2.067 250 A HA 0.138 4.426 4.320 -0.054 0.000 0.219 250 A C 1.481 179.032 177.584 -0.055 0.000 1.158 250 A CA 1.009 53.045 52.037 -0.002 0.000 0.661 250 A CB -0.170 18.801 19.000 -0.049 0.000 0.801 250 A HN 0.400 nan 8.150 nan 0.000 0.452 251 L N -0.664 120.539 121.223 -0.034 0.000 3.014 251 L HA 0.399 4.707 4.340 -0.054 0.000 0.263 251 L C 0.988 177.874 176.870 0.027 0.000 1.207 251 L CA 0.253 55.092 54.840 -0.003 0.000 1.017 251 L CB 0.082 42.140 42.059 -0.002 0.000 1.360 251 L HN 0.282 nan 8.230 nan 0.000 0.560 252 A N 0.305 123.138 122.820 0.021 0.000 2.466 252 A HA 0.252 4.540 4.320 -0.054 0.000 0.238 252 A C 0.501 178.105 177.584 0.033 0.000 1.074 252 A CA -0.213 51.835 52.037 0.019 0.000 0.774 252 A CB 0.093 19.101 19.000 0.012 0.000 1.015 252 A HN 0.371 nan 8.150 nan 0.000 0.498 253 K N 1.261 121.682 120.400 0.035 0.000 2.440 253 K HA -0.009 4.279 4.320 -0.054 0.000 0.270 253 K C 0.134 176.758 176.600 0.040 0.000 0.980 253 K CA 0.499 56.808 56.287 0.037 0.000 0.953 253 K CB 0.374 32.897 32.500 0.039 0.000 0.925 253 K HN 0.743 nan 8.250 nan 0.000 0.497 254 D N 1.066 121.485 120.400 0.031 0.000 2.144 254 D HA -0.183 4.425 4.640 -0.054 0.000 0.199 254 D C 1.901 178.222 176.300 0.036 0.000 0.984 254 D CA 1.879 55.894 54.000 0.025 0.000 0.834 254 D CB 0.120 40.929 40.800 0.016 0.000 0.955 254 D HN 0.613 nan 8.370 nan 0.000 0.465 255 S N -0.530 115.194 115.700 0.040 0.000 2.423 255 S HA -0.034 4.404 4.470 -0.054 0.000 0.231 255 S C 2.076 176.717 174.600 0.069 0.000 1.014 255 S CA 0.827 59.054 58.200 0.046 0.000 0.965 255 S CB -0.265 62.959 63.200 0.041 0.000 0.785 255 S HN 0.286 nan 8.310 nan 0.000 0.495 256 A N 1.393 124.266 122.820 0.088 0.000 2.119 256 A HA 0.202 4.490 4.320 -0.054 0.000 0.216 256 A C 1.333 179.032 177.584 0.191 0.000 1.152 256 A CA 0.331 52.459 52.037 0.152 0.000 0.708 256 A CB -0.247 18.828 19.000 0.126 0.000 0.805 256 A HN 0.572 nan 8.150 nan 0.000 0.460 257 K N -0.715 119.757 120.400 0.118 0.000 2.386 257 K HA 0.176 4.463 4.320 -0.054 0.000 0.249 257 K C 0.048 176.701 176.600 0.088 0.000 1.055 257 K CA 0.027 56.381 56.287 0.111 0.000 0.930 257 K CB 0.074 32.606 32.500 0.053 0.000 1.230 257 K HN 0.102 nan 8.250 nan 0.000 0.507 258 D N 0.725 121.175 120.400 0.082 0.000 2.704 258 D HA -0.196 4.411 4.640 -0.054 0.000 0.232 258 D C -1.238 175.083 176.300 0.034 0.000 1.183 258 D CA 0.811 54.855 54.000 0.074 0.000 0.647 258 D CB -1.057 39.776 40.800 0.055 0.000 1.013 258 D HN 0.466 nan 8.370 nan 0.000 0.415 259 N N -0.211 118.500 118.700 0.019 0.000 2.357 259 N HA 0.524 5.232 4.740 -0.054 0.000 0.284 259 N C -0.468 174.904 175.510 -0.229 0.000 1.236 259 N CA -0.672 52.274 53.050 -0.172 0.000 0.774 259 N CB 1.290 39.554 38.487 -0.371 0.000 1.534 259 N HN 0.018 nan 8.380 nan 0.000 0.478 260 I N 1.708 122.070 120.570 -0.347 0.000 2.412 260 I HA 0.370 4.507 4.170 -0.054 0.000 0.296 260 I C -1.166 174.686 176.117 -0.442 0.000 0.987 260 I CA -0.470 60.674 61.300 -0.260 0.000 1.180 260 I CB 0.855 38.779 38.000 -0.127 0.000 1.340 260 I HN 0.381 nan 8.210 nan 0.000 0.455 261 Y N 3.905 124.183 120.300 -0.037 0.000 2.406 261 Y HA 0.370 4.889 4.550 -0.052 0.000 0.340 261 Y C -0.051 175.863 175.900 0.022 0.000 0.975 261 Y CA -1.180 56.910 58.100 -0.017 0.000 1.056 261 Y CB 1.230 39.648 38.460 -0.071 0.000 1.210 261 Y HN 0.432 nan 8.280 nan 0.000 0.448 262 N N 1.648 120.491 118.700 0.239 0.000 2.492 262 N HA 0.216 4.924 4.740 -0.054 0.000 0.262 262 N C -0.992 174.594 175.510 0.127 0.000 1.202 262 N CA 0.006 53.223 53.050 0.279 0.000 0.926 262 N CB 1.326 39.935 38.487 0.202 0.000 1.078 262 N HN 0.334 nan 8.380 nan 0.000 0.454 263 V N 1.393 121.434 119.914 0.211 0.000 2.284 263 V HA 0.770 4.858 4.120 -0.054 0.000 0.274 263 V C 0.253 176.443 176.094 0.159 0.000 1.023 263 V CA -0.405 61.942 62.300 0.078 0.000 0.808 263 V CB 0.172 32.096 31.823 0.169 0.000 1.035 263 V HN 0.875 nan 8.190 nan 0.000 0.445 264 A N 3.991 126.849 122.820 0.064 0.000 2.806 264 A HA 0.801 5.089 4.320 -0.054 0.000 0.310 264 A C -0.119 177.529 177.584 0.106 0.000 1.169 264 A CA -0.035 52.023 52.037 0.036 0.000 0.621 264 A CB 1.101 19.925 19.000 -0.293 0.000 1.412 264 A HN 0.289 nan 8.150 nan 0.000 0.576 265 V N -0.503 119.432 119.914 0.035 0.000 3.572 265 V HA 0.475 4.563 4.120 -0.054 0.000 0.260 265 V C 1.582 177.665 176.094 -0.018 0.000 1.324 265 V CA 1.258 63.578 62.300 0.033 0.000 1.068 265 V CB 0.569 32.427 31.823 0.059 0.000 0.837 265 V HN 2.428 nan 8.190 nan 0.000 0.450 266 G N 0.600 109.360 108.800 -0.066 0.000 2.179 266 G HA2 -0.160 3.767 3.960 -0.054 0.000 0.220 266 G HA3 -0.160 3.767 3.960 -0.054 0.000 0.220 266 G C -0.233 174.643 174.900 -0.039 0.000 0.990 266 G CA 0.085 45.138 45.100 -0.077 0.000 0.646 266 G HN 0.454 nan 8.290 nan 0.000 0.517 267 D N -0.359 120.038 120.400 -0.005 0.000 2.387 267 D HA 0.672 5.280 4.640 -0.054 0.000 0.255 267 D C 0.512 176.842 176.300 0.050 0.000 1.081 267 D CA -0.320 53.703 54.000 0.037 0.000 0.994 267 D CB 0.924 41.769 40.800 0.075 0.000 1.127 267 D HN 0.238 nan 8.370 nan 0.000 0.513 268 R N 0.347 120.893 120.500 0.077 0.000 2.521 268 R HA 0.327 4.635 4.340 -0.054 0.000 0.295 268 R C -1.391 174.996 176.300 0.146 0.000 1.183 268 R CA -0.416 55.735 56.100 0.085 0.000 0.957 268 R CB 0.643 30.970 30.300 0.046 0.000 1.171 268 R HN 0.320 nan 8.270 nan 0.000 0.494 269 T N 2.948 117.630 114.554 0.213 0.000 2.771 269 T HA 0.223 4.541 4.350 -0.054 0.000 0.281 269 T C 0.373 175.243 174.700 0.284 0.000 0.982 269 T CA -0.522 61.763 62.100 0.309 0.000 0.978 269 T CB 1.562 70.730 68.868 0.499 0.000 0.930 269 T HN 0.610 nan 8.240 nan 0.000 0.447 270 T N 1.158 115.847 114.554 0.225 0.000 2.828 270 T HA 0.355 4.673 4.350 -0.054 0.000 0.290 270 T C 1.601 176.449 174.700 0.247 0.000 1.019 270 T CA -0.861 61.370 62.100 0.218 0.000 1.031 270 T CB 0.450 69.420 68.868 0.171 0.000 1.001 270 T HN 0.432 nan 8.240 nan 0.000 0.531 271 L N 0.952 122.328 121.223 0.256 0.000 2.191 271 L HA -0.091 4.217 4.340 -0.054 0.000 0.212 271 L C 2.674 179.722 176.870 0.296 0.000 1.103 271 L CA 0.904 55.927 54.840 0.305 0.000 0.769 271 L CB -0.652 41.591 42.059 0.305 0.000 0.908 271 L HN 0.664 nan 8.230 nan 0.000 0.438 272 N N 0.381 119.188 118.700 0.177 0.000 2.084 272 N HA -0.186 4.522 4.740 -0.054 0.000 0.190 272 N C 1.745 177.251 175.510 -0.006 0.000 1.030 272 N CA 1.382 54.481 53.050 0.082 0.000 0.849 272 N CB -0.162 38.379 38.487 0.089 0.000 1.012 272 N HN 0.425 nan 8.380 nan 0.000 0.423 273 E N 0.615 120.794 120.200 -0.036 0.000 2.110 273 E HA -0.149 4.168 4.350 -0.054 0.000 0.193 273 E C 1.959 178.304 176.600 -0.424 0.000 0.988 273 E CA 0.512 56.749 56.400 -0.273 0.000 0.804 273 E CB -0.138 29.448 29.700 -0.190 0.000 0.745 273 E HN 0.137 nan 8.360 nan 0.000 0.458 274 L N 1.266 122.468 121.223 -0.036 0.000 2.012 274 L HA -0.230 4.078 4.340 -0.054 0.000 0.210 274 L C 2.315 179.273 176.870 0.147 0.000 1.073 274 L CA 2.300 57.196 54.840 0.093 0.000 0.748 274 L CB -0.727 41.373 42.059 0.068 0.000 0.891 274 L HN 0.126 nan 8.230 nan 0.000 0.431 275 S N -0.740 115.100 115.700 0.232 0.000 2.365 275 S HA -0.173 4.265 4.470 -0.054 0.000 0.225 275 S C 2.157 176.744 174.600 -0.021 0.000 1.039 275 S CA 1.095 59.316 58.200 0.035 0.000 1.033 275 S CB -1.962 61.054 63.200 -0.307 0.000 0.887 275 S HN 0.549 nan 8.310 nan 0.000 0.447 276 G N 0.445 109.189 108.800 -0.094 0.000 2.440 276 G HA2 -0.167 3.760 3.960 -0.054 0.000 0.218 276 G HA3 -0.167 3.760 3.960 -0.054 0.000 0.218 276 G C 1.253 176.181 174.900 0.047 0.000 1.154 276 G CA 0.956 46.018 45.100 -0.064 0.000 0.767 276 G HN 0.675 nan 8.290 nan 0.000 0.552 277 Y N 0.400 120.736 120.300 0.061 0.000 2.200 277 Y HA 0.002 4.519 4.550 -0.055 0.000 0.290 277 Y C 2.764 178.676 175.900 0.020 0.000 1.137 277 Y CA 0.443 58.558 58.100 0.024 0.000 1.163 277 Y CB -0.118 38.330 38.460 -0.020 0.000 0.988 277 Y HN 0.111 nan 8.280 nan 0.000 0.518 278 I N -1.292 119.390 120.570 0.188 0.000 2.676 278 I HA -0.274 3.864 4.170 -0.054 0.000 0.259 278 I C 2.010 178.218 176.117 0.153 0.000 1.194 278 I CA 0.912 62.285 61.300 0.122 0.000 1.473 278 I CB -0.356 37.715 38.000 0.118 0.000 1.096 278 I HN 0.251 nan 8.210 nan 0.000 0.443 279 Y N 2.140 122.444 120.300 0.007 0.000 2.176 279 Y HA -0.208 4.309 4.550 -0.054 0.000 0.291 279 Y C 2.145 178.049 175.900 0.006 0.000 1.122 279 Y CA 1.445 59.536 58.100 -0.016 0.000 1.128 279 Y CB -0.391 38.041 38.460 -0.045 0.000 1.005 279 Y HN 0.143 nan 8.280 nan 0.000 0.509 280 D N 0.107 120.515 120.400 0.013 0.000 2.092 280 D HA -0.171 4.437 4.640 -0.054 0.000 0.193 280 D C 1.996 178.251 176.300 -0.074 0.000 0.994 280 D CA 1.676 55.630 54.000 -0.076 0.000 0.828 280 D CB -0.267 40.556 40.800 0.038 0.000 0.963 280 D HN 0.369 nan 8.370 nan 0.000 0.450 281 E N -0.035 120.160 120.200 -0.008 0.000 2.268 281 E HA -0.036 4.282 4.350 -0.054 0.000 0.195 281 E C 2.254 178.839 176.600 -0.024 0.000 0.995 281 E CA 0.117 56.508 56.400 -0.015 0.000 0.836 281 E CB 0.037 29.744 29.700 0.012 0.000 0.763 281 E HN 0.371 nan 8.360 nan 0.000 0.491 282 L N 0.520 121.728 121.223 -0.025 0.000 2.307 282 L HA -0.023 4.285 4.340 -0.054 0.000 0.211 282 L C 2.166 179.006 176.870 -0.050 0.000 1.099 282 L CA 0.225 55.060 54.840 -0.009 0.000 0.816 282 L CB -0.156 41.916 42.059 0.021 0.000 0.952 282 L HN 0.061 nan 8.230 nan 0.000 0.455 283 N N 0.692 119.298 118.700 -0.157 0.000 2.058 283 N HA -0.143 4.564 4.740 -0.054 0.000 0.191 283 N C 1.682 177.062 175.510 -0.217 0.000 1.037 283 N CA 1.353 54.283 53.050 -0.201 0.000 0.848 283 N CB -0.132 38.165 38.487 -0.316 0.000 1.021 283 N HN 0.281 nan 8.380 nan 0.000 0.422 284 L N 0.715 121.805 121.223 -0.222 0.000 2.700 284 L HA 0.036 4.344 4.340 -0.054 0.000 0.240 284 L C 1.730 178.361 176.870 -0.398 0.000 1.162 284 L CA 0.264 54.917 54.840 -0.311 0.000 0.874 284 L CB -0.074 41.883 42.059 -0.170 0.000 1.001 284 L HN 0.140 nan 8.230 nan 0.000 0.447 285 I N -1.532 118.875 120.570 -0.271 0.000 4.082 285 I HA 0.085 4.223 4.170 -0.054 0.000 0.337 285 I C -0.157 175.947 176.117 -0.022 0.000 1.352 285 I CA -0.070 61.161 61.300 -0.115 0.000 1.097 285 I CB 0.246 38.281 38.000 0.059 0.000 1.048 285 I HN 0.279 nan 8.210 nan 0.000 0.393 286 H N 1.518 120.592 119.070 0.008 0.000 3.025 286 H HA -0.109 4.415 4.556 -0.053 0.000 0.350 286 H C -0.641 174.485 175.328 -0.337 0.000 1.201 286 H CA 0.639 56.609 56.048 -0.131 0.000 1.164 286 H CB -1.978 27.684 29.762 -0.166 0.000 1.593 286 H HN 0.474 nan 8.280 nan 0.000 0.420 294 K N 6.072 126.271 120.400 -0.334 0.000 2.463 294 K HA 0.495 4.782 4.320 -0.054 0.000 0.255 294 K C -1.465 175.122 176.600 -0.022 0.000 0.942 294 K CA -0.735 55.481 56.287 -0.118 0.000 0.814 294 K CB 2.228 34.632 32.500 -0.159 0.000 1.122 294 K HN 0.376 nan 8.250 nan 0.000 0.425 295 Y N 2.804 123.108 120.300 0.006 0.000 2.316 295 Y HA 0.207 4.724 4.550 -0.055 0.000 0.331 295 Y C 1.253 177.170 175.900 0.028 0.000 1.083 295 Y CA -0.097 58.006 58.100 0.005 0.000 1.206 295 Y CB 1.041 39.474 38.460 -0.045 0.000 1.195 295 Y HN 0.512 nan 8.280 nan 0.000 0.497 296 R N 0.666 121.234 120.500 0.114 0.000 3.150 296 R HA 0.588 4.896 4.340 -0.054 0.000 0.236 296 R C -0.991 175.288 176.300 -0.035 0.000 1.469 296 R CA -1.176 54.947 56.100 0.037 0.000 1.045 296 R CB 0.800 31.085 30.300 -0.024 0.000 1.481 296 R HN 0.488 nan 8.270 nan 0.000 0.506 297 E N 0.340 120.522 120.200 -0.030 0.000 2.374 297 E HA 0.165 4.482 4.350 -0.054 0.000 0.260 297 E C -0.846 175.732 176.600 -0.037 0.000 1.101 297 E CA -0.478 55.913 56.400 -0.016 0.000 0.907 297 E CB 0.397 30.133 29.700 0.060 0.000 1.014 297 E HN 0.185 nan 8.360 nan 0.000 0.427 298 F N 1.156 121.139 119.950 0.054 0.000 2.602 298 F HA 0.022 4.521 4.527 -0.047 0.000 0.367 298 F C 1.323 177.145 175.800 0.036 0.000 1.126 298 F CA 0.285 58.314 58.000 0.048 0.000 1.321 298 F CB 0.321 39.343 39.000 0.036 0.000 1.094 298 F HN 0.214 nan 8.300 nan 0.000 0.594 299 R N 1.610 122.242 120.500 0.219 0.000 2.442 299 R HA 0.181 4.489 4.340 -0.054 0.000 0.291 299 R C -0.270 176.111 176.300 0.135 0.000 1.069 299 R CA -0.288 55.896 56.100 0.139 0.000 1.022 299 R CB 0.424 30.790 30.300 0.109 0.000 0.976 299 R HN 0.806 nan 8.270 nan 0.000 0.443 300 S N 2.445 118.203 115.700 0.097 0.000 2.564 300 S HA 0.325 4.763 4.470 -0.054 0.000 0.278 300 S C 0.878 175.514 174.600 0.059 0.000 1.333 300 S CA -0.116 58.127 58.200 0.072 0.000 1.048 300 S CB 1.539 64.775 63.200 0.059 0.000 0.900 300 S HN 0.955 nan 8.310 nan 0.000 0.505 301 G N 1.058 109.883 108.800 0.042 0.000 2.198 301 G HA2 -0.214 3.714 3.960 -0.054 0.000 0.257 301 G HA3 -0.214 3.714 3.960 -0.054 0.000 0.257 301 G C -0.432 174.493 174.900 0.042 0.000 1.042 301 G CA 0.174 45.296 45.100 0.037 0.000 0.791 301 G HN 0.945 nan 8.290 nan 0.000 0.502 302 D N -0.626 119.798 120.400 0.039 0.000 2.175 302 D HA 0.530 5.138 4.640 -0.054 0.000 0.248 302 D C 0.683 176.993 176.300 0.016 0.000 1.047 302 D CA -0.337 53.690 54.000 0.045 0.000 0.883 302 D CB 1.555 42.404 40.800 0.082 0.000 1.180 302 D HN 0.103 nan 8.370 nan 0.000 0.438 303 V N 4.340 124.266 119.914 0.020 0.000 2.583 303 V HA 0.165 4.253 4.120 -0.054 0.000 0.287 303 V C 1.376 177.453 176.094 -0.027 0.000 1.051 303 V CA -0.212 62.090 62.300 0.003 0.000 1.010 303 V CB 1.352 33.187 31.823 0.021 0.000 0.988 303 V HN 0.540 nan 8.190 nan 0.000 0.478 304 R N 3.090 123.538 120.500 -0.088 0.000 2.048 304 R HA 0.064 4.372 4.340 -0.054 0.000 0.224 304 R C 0.502 176.609 176.300 -0.321 0.000 1.163 304 R CA 1.404 57.356 56.100 -0.247 0.000 0.956 304 R CB 0.056 30.148 30.300 -0.348 0.000 0.849 304 R HN 0.759 nan 8.270 nan 0.000 0.435 305 H N -1.212 117.885 119.070 0.044 0.000 2.589 305 H HA 0.478 4.998 4.556 -0.060 0.000 0.351 305 H C -1.162 174.189 175.328 0.039 0.000 1.074 305 H CA -0.668 55.406 56.048 0.044 0.000 1.203 305 H CB 1.922 31.710 29.762 0.043 0.000 1.558 305 H HN 0.146 nan 8.280 nan 0.000 0.522 306 S N 2.554 118.357 115.700 0.172 0.000 2.672 306 S HA 0.340 4.777 4.470 -0.054 0.000 0.291 306 S C -1.115 173.582 174.600 0.161 0.000 1.145 306 S CA -0.626 57.668 58.200 0.156 0.000 1.013 306 S CB 0.997 64.268 63.200 0.118 0.000 1.017 306 S HN 0.725 nan 8.310 nan 0.000 0.487 307 Q N 3.676 123.564 119.800 0.147 0.000 2.280 307 Q HA 0.649 4.957 4.340 -0.054 0.000 0.259 307 Q C -1.353 174.571 176.000 -0.125 0.000 0.964 307 Q CA -0.656 55.153 55.803 0.010 0.000 0.844 307 Q CB 1.675 30.410 28.738 -0.006 0.000 1.334 307 Q HN 0.783 nan 8.270 nan 0.000 0.423 308 A N 3.112 125.666 122.820 -0.442 0.000 2.331 308 A HA 0.318 4.606 4.320 -0.054 0.000 0.283 308 A C -0.529 176.884 177.584 -0.286 0.000 1.142 308 A CA -0.349 51.290 52.037 -0.664 0.000 0.812 308 A CB 0.777 18.984 19.000 -1.322 0.000 1.074 308 A HN 0.759 nan 8.150 nan 0.000 0.497 309 D N 2.528 122.823 120.400 -0.176 0.000 2.313 309 D HA 0.278 4.886 4.640 -0.054 0.000 0.239 309 D C -0.078 176.196 176.300 -0.042 0.000 1.142 309 D CA -0.010 53.945 54.000 -0.076 0.000 0.847 309 D CB 1.445 42.227 40.800 -0.029 0.000 1.082 309 D HN 0.114 nan 8.370 nan 0.000 0.480 310 V N 3.765 123.672 119.914 -0.013 0.000 3.376 310 V HA -0.068 4.020 4.120 -0.054 0.000 0.313 310 V C 2.179 178.344 176.094 0.118 0.000 1.393 310 V CA 0.906 63.242 62.300 0.061 0.000 1.125 310 V CB 0.269 32.146 31.823 0.091 0.000 1.037 310 V HN 0.743 nan 8.190 nan 0.000 0.440 311 T N -2.519 112.082 114.554 0.079 0.000 2.962 311 T HA -0.195 4.123 4.350 -0.054 0.000 0.270 311 T C 1.790 176.558 174.700 0.114 0.000 1.088 311 T CA 1.439 63.588 62.100 0.082 0.000 1.127 311 T CB -0.084 68.814 68.868 0.051 0.000 0.883 311 T HN 0.445 nan 8.240 nan 0.000 0.493 312 K N 1.124 121.607 120.400 0.139 0.000 2.025 312 K HA 0.081 4.369 4.320 -0.054 0.000 0.207 312 K C 2.646 179.419 176.600 0.289 0.000 1.049 312 K CA 1.115 57.515 56.287 0.188 0.000 0.933 312 K CB -0.605 31.990 32.500 0.159 0.000 0.714 312 K HN 0.410 nan 8.250 nan 0.000 0.438 313 A N 1.454 124.452 122.820 0.298 0.000 1.877 313 A HA -0.137 4.151 4.320 -0.054 0.000 0.216 313 A C 2.083 179.761 177.584 0.158 0.000 1.186 313 A CA 1.462 53.587 52.037 0.146 0.000 0.620 313 A CB -0.616 18.398 19.000 0.022 0.000 0.822 313 A HN 0.342 nan 8.150 nan 0.000 0.443 314 I N -0.434 120.263 120.570 0.212 0.000 2.194 314 I HA -0.299 3.839 4.170 -0.054 0.000 0.246 314 I C 2.233 178.407 176.117 0.094 0.000 1.093 314 I CA 2.014 63.396 61.300 0.136 0.000 1.355 314 I CB -0.456 37.593 38.000 0.082 0.000 1.046 314 I HN 0.352 nan 8.210 nan 0.000 0.413 315 D N 0.575 121.037 120.400 0.103 0.000 2.084 315 D HA -0.093 4.515 4.640 -0.054 0.000 0.199 315 D C 2.238 178.590 176.300 0.088 0.000 0.981 315 D CA 1.235 55.288 54.000 0.087 0.000 0.841 315 D CB 0.050 40.906 40.800 0.093 0.000 0.997 315 D HN 0.153 nan 8.370 nan 0.000 0.454 316 L N -0.322 120.974 121.223 0.122 0.000 2.209 316 L HA 0.078 4.386 4.340 -0.054 0.000 0.207 316 L C 1.865 178.765 176.870 0.049 0.000 1.094 316 L CA 0.481 55.395 54.840 0.123 0.000 0.790 316 L CB 0.039 42.252 42.059 0.255 0.000 0.932 316 L HN 0.115 nan 8.230 nan 0.000 0.447 317 L N -1.136 120.074 121.223 -0.021 0.000 2.664 317 L HA 0.132 4.439 4.340 -0.054 0.000 0.233 317 L C 0.276 177.146 176.870 -0.001 0.000 1.113 317 L CA -0.169 54.623 54.840 -0.080 0.000 0.896 317 L CB 0.313 42.206 42.059 -0.276 0.000 1.163 317 L HN 0.080 nan 8.230 nan 0.000 0.497 318 K N -0.074 120.349 120.400 0.039 0.000 3.125 318 K HA -0.248 4.039 4.320 -0.054 0.000 0.268 318 K C -0.354 176.298 176.600 0.087 0.000 1.078 318 K CA 0.603 56.924 56.287 0.057 0.000 0.775 318 K CB -2.621 29.908 32.500 0.048 0.000 1.253 318 K HN 0.252 nan 8.250 nan 0.000 0.486 319 Y N 1.625 121.889 120.300 -0.060 0.000 2.620 319 Y HA 0.103 4.620 4.550 -0.055 0.000 0.330 319 Y C 0.361 176.237 175.900 -0.040 0.000 1.186 319 Y CA -0.099 57.955 58.100 -0.076 0.000 1.467 319 Y CB 0.601 39.004 38.460 -0.095 0.000 1.262 319 Y HN 0.030 nan 8.280 nan 0.000 0.550 320 R N 8.034 128.303 120.500 -0.386 0.000 2.487 320 R HA 0.262 4.570 4.340 -0.054 0.000 0.288 320 R C -2.955 172.991 176.300 -0.590 0.000 1.394 320 R CA -2.054 53.796 56.100 -0.418 0.000 1.155 320 R CB 1.033 31.248 30.300 -0.140 0.000 1.156 320 R HN 0.519 nan 8.270 nan 0.000 0.553 321 P HA 0.035 nan 4.420 nan 0.000 0.271 321 P C 0.054 177.214 177.300 -0.233 0.000 1.233 321 P CA 0.053 62.831 63.100 -0.537 0.000 0.764 321 P CB 0.706 32.141 31.700 -0.441 0.000 0.825 322 N N 3.378 122.003 118.700 -0.126 0.000 2.273 322 N HA 0.061 4.769 4.740 -0.054 0.000 0.192 322 N C -0.026 175.457 175.510 -0.046 0.000 1.132 322 N CA 0.199 53.204 53.050 -0.076 0.000 0.887 322 N CB 0.313 38.771 38.487 -0.048 0.000 1.048 322 N HN 0.326 nan 8.380 nan 0.000 0.490 323 I N 1.250 121.813 120.570 -0.012 0.000 2.420 323 I HA 0.271 4.409 4.170 -0.054 0.000 0.282 323 I C -0.405 175.724 176.117 0.021 0.000 1.019 323 I CA -0.733 60.561 61.300 -0.010 0.000 1.130 323 I CB 1.620 39.624 38.000 0.006 0.000 1.262 323 I HN -0.244 nan 8.210 nan 0.000 0.454 324 K N 3.654 124.055 120.400 0.001 0.000 2.120 324 K HA 0.302 4.590 4.320 -0.054 0.000 0.245 324 K C 1.082 177.733 176.600 0.084 0.000 1.024 324 K CA -0.255 56.056 56.287 0.040 0.000 0.906 324 K CB 0.914 33.412 32.500 -0.003 0.000 1.051 324 K HN 0.540 nan 8.250 nan 0.000 0.491 325 I N 0.637 121.290 120.570 0.139 0.000 2.151 325 I HA -0.342 3.795 4.170 -0.054 0.000 0.243 325 I C 2.333 178.456 176.117 0.011 0.000 1.080 325 I CA 1.642 63.062 61.300 0.201 0.000 1.339 325 I CB -0.017 38.052 38.000 0.116 0.000 1.039 325 I HN 0.559 nan 8.210 nan 0.000 0.409 326 R N 0.700 121.094 120.500 -0.177 0.000 2.094 326 R HA -0.290 4.018 4.340 -0.054 0.000 0.239 326 R C 2.392 178.615 176.300 -0.128 0.000 1.137 326 R CA 2.375 58.323 56.100 -0.253 0.000 0.943 326 R CB -0.527 29.587 30.300 -0.309 0.000 0.850 326 R HN 0.567 nan 8.270 nan 0.000 0.433 327 E N -1.011 119.124 120.200 -0.109 0.000 2.153 327 E HA -0.132 4.185 4.350 -0.054 0.000 0.194 327 E C 1.770 178.253 176.600 -0.196 0.000 0.988 327 E CA 1.179 57.501 56.400 -0.129 0.000 0.811 327 E CB -0.214 29.408 29.700 -0.130 0.000 0.746 327 E HN 0.583 nan 8.360 nan 0.000 0.466 328 G N 1.077 109.781 108.800 -0.160 0.000 2.402 328 G HA2 -0.217 3.710 3.960 -0.054 0.000 0.216 328 G HA3 -0.217 3.710 3.960 -0.054 0.000 0.216 328 G C 1.555 176.509 174.900 0.090 0.000 1.162 328 G CA 0.498 45.424 45.100 -0.289 0.000 0.777 328 G HN 0.185 nan 8.290 nan 0.000 0.539 329 L N -0.315 121.019 121.223 0.186 0.000 2.056 329 L HA -0.008 4.300 4.340 -0.054 0.000 0.207 329 L C 2.932 179.847 176.870 0.075 0.000 1.078 329 L CA 1.054 55.973 54.840 0.132 0.000 0.749 329 L CB -0.387 41.662 42.059 -0.016 0.000 0.901 329 L HN 0.171 nan 8.230 nan 0.000 0.433 330 R N 0.611 121.112 120.500 0.002 0.000 2.091 330 R HA -0.169 4.139 4.340 -0.054 0.000 0.238 330 R C 2.238 178.545 176.300 0.012 0.000 1.136 330 R CA 1.411 57.508 56.100 -0.005 0.000 0.959 330 R CB -0.182 30.093 30.300 -0.041 0.000 0.856 330 R HN 0.316 nan 8.270 nan 0.000 0.437 331 L N -0.184 121.015 121.223 -0.040 0.000 2.395 331 L HA -0.036 4.272 4.340 -0.054 0.000 0.218 331 L C 2.003 178.945 176.870 0.121 0.000 1.130 331 L CA 0.747 55.577 54.840 -0.017 0.000 0.826 331 L CB 0.165 42.115 42.059 -0.181 0.000 0.941 331 L HN 0.137 nan 8.230 nan 0.000 0.451 332 S N -1.410 114.408 115.700 0.196 0.000 2.468 332 S HA 0.066 4.503 4.470 -0.054 0.000 0.226 332 S C 1.942 176.802 174.600 0.433 0.000 1.051 332 S CA 0.203 58.611 58.200 0.347 0.000 0.943 332 S CB 0.112 63.605 63.200 0.489 0.000 0.810 332 S HN 0.181 nan 8.310 nan 0.000 0.509 333 M N 1.504 121.295 119.600 0.318 0.000 2.106 333 M HA -0.036 4.412 4.480 -0.054 0.000 0.259 333 M C -0.980 175.479 176.300 0.265 0.000 1.068 333 M CA 1.572 57.044 55.300 0.286 0.000 1.100 333 M CB -2.737 29.951 32.600 0.147 0.000 1.351 333 M HN 0.103 nan 8.290 nan 0.000 0.404 334 P HA -0.196 nan 4.420 nan 0.000 0.216 334 P C 1.467 178.875 177.300 0.180 0.000 1.153 334 P CA 1.326 64.523 63.100 0.162 0.000 0.858 334 P CB -0.403 31.376 31.700 0.133 0.000 0.789 335 W N -0.919 120.404 121.300 0.038 0.000 2.338 335 W HA -0.213 4.415 4.660 -0.053 0.000 0.304 335 W C 1.985 178.460 176.519 -0.073 0.000 1.212 335 W CA 1.440 58.749 57.345 -0.059 0.000 1.264 335 W CB -0.907 28.447 29.460 -0.178 0.000 1.142 335 W HN -0.056 nan 8.180 nan 0.000 0.512 336 Y N -0.956 119.542 120.300 0.330 0.000 2.373 336 Y HA -0.189 4.329 4.550 -0.054 0.000 0.293 336 Y C 2.360 178.279 175.900 0.032 0.000 1.129 336 Y CA 1.435 59.663 58.100 0.213 0.000 1.226 336 Y CB -0.711 37.900 38.460 0.252 0.000 1.000 336 Y HN -0.238 nan 8.280 nan 0.000 0.549 337 V N -0.298 119.695 119.914 0.132 0.000 2.307 337 V HA -0.270 3.818 4.120 -0.054 0.000 0.245 337 V C 2.098 178.160 176.094 -0.054 0.000 1.045 337 V CA 1.778 64.082 62.300 0.006 0.000 1.024 337 V CB -0.406 31.426 31.823 0.014 0.000 0.651 337 V HN 0.213 nan 8.190 nan 0.000 0.449 338 R N -0.775 119.667 120.500 -0.098 0.000 2.193 338 R HA -0.108 4.200 4.340 -0.054 0.000 0.229 338 R C 1.910 178.055 176.300 -0.259 0.000 1.110 338 R CA 1.344 57.341 56.100 -0.171 0.000 0.988 338 R CB -0.561 29.621 30.300 -0.197 0.000 0.871 338 R HN 0.570 nan 8.270 nan 0.000 0.458 339 F N -0.551 119.088 119.950 -0.519 0.000 2.317 339 F HA 0.151 4.646 4.527 -0.053 0.000 0.293 339 F C 1.135 176.736 175.800 -0.332 0.000 1.085 339 F CA 0.949 58.588 58.000 -0.603 0.000 1.390 339 F CB 0.360 38.768 39.000 -0.985 0.000 1.077 339 F HN -0.120 nan 8.300 nan 0.000 0.517 340 L N 0.566 121.686 121.223 -0.171 0.000 2.693 340 L HA 0.134 4.442 4.340 -0.054 0.000 0.235 340 L C 0.861 177.636 176.870 -0.157 0.000 1.127 340 L CA -0.342 54.395 54.840 -0.173 0.000 0.914 340 L CB -0.541 41.519 42.059 0.001 0.000 1.193 340 L HN -0.034 nan 8.230 nan 0.000 0.502 341 K N 0.000 120.307 120.400 -0.155 0.000 2.780 341 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 341 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 341 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543