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 1ix4_1_A DATA FIRST_RESID 11 DATA SEQUENCE QDLSEALKEA TKEVHIRAEN SEFMRNFQKG QVSREGFKLV MASLYHIYTA DATA SEQUENCE LEEEIERNKQ NPVYAPLYFP EELHRRAALE QDMAFWYGPH WQEAIPYTPA DATA SEQUENCE TQHYVKRLHE VGGTHPELLV AHAYTRYLGD LSGGQVLKKI AQKAMALPSS DATA SEQUENCE GEGLAFFTFP SIDNPTKFKQ LYRARMNTLE MTPEVKHRVT EEAKTAFLLN DATA SEQUENCE IELFEELQAL LT 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 11 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 11 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 12 D N 3.063 123.440 120.400 -0.039 0.000 2.423 12 D HA 0.010 4.650 4.640 -0.000 0.000 0.238 12 D C 1.115 177.382 176.300 -0.055 0.000 1.142 12 D CA 0.000 53.976 54.000 -0.041 0.000 0.884 12 D CB 1.127 41.907 40.800 -0.033 0.000 1.199 12 D HN 0.562 nan 8.370 nan 0.000 0.438 13 L N 2.822 124.010 121.223 -0.058 0.000 2.079 13 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 13 L C 2.231 179.039 176.870 -0.103 0.000 1.081 13 L CA 2.012 56.804 54.840 -0.079 0.000 0.752 13 L CB -0.781 41.238 42.059 -0.067 0.000 0.896 13 L HN 0.497 nan 8.230 nan 0.000 0.433 14 S N -1.315 114.345 115.700 -0.067 0.000 2.382 14 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 14 S C 1.765 176.335 174.600 -0.050 0.000 1.027 14 S CA 1.349 59.522 58.200 -0.045 0.000 0.991 14 S CB -0.715 62.497 63.200 0.020 0.000 0.823 14 S HN 0.679 nan 8.310 nan 0.000 0.469 15 E N 1.646 121.819 120.200 -0.045 0.000 2.112 15 E HA 0.113 4.463 4.350 -0.000 0.000 0.190 15 E C 2.445 179.007 176.600 -0.064 0.000 0.979 15 E CA 0.752 57.130 56.400 -0.037 0.000 0.814 15 E CB -0.360 29.321 29.700 -0.030 0.000 0.762 15 E HN 0.691 nan 8.360 nan 0.000 0.460 16 A N 1.337 124.103 122.820 -0.090 0.000 1.933 16 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 16 A C 2.175 179.677 177.584 -0.137 0.000 1.175 16 A CA 0.957 52.929 52.037 -0.107 0.000 0.628 16 A CB -0.531 18.400 19.000 -0.115 0.000 0.814 16 A HN 0.120 nan 8.150 nan 0.000 0.444 17 L N -0.815 120.279 121.223 -0.215 0.000 2.056 17 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 17 L C 2.636 179.396 176.870 -0.184 0.000 1.078 17 L CA 1.815 56.446 54.840 -0.349 0.000 0.749 17 L CB -0.332 41.209 42.059 -0.862 0.000 0.901 17 L HN 0.459 nan 8.230 nan 0.000 0.433 18 K N 0.396 120.754 120.400 -0.070 0.000 2.026 18 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 18 K C 2.209 178.814 176.600 0.008 0.000 1.048 18 K CA 1.839 58.175 56.287 0.083 0.000 0.929 18 K CB -0.012 32.540 32.500 0.087 0.000 0.713 18 K HN 0.321 nan 8.250 nan 0.000 0.439 19 E N 0.403 120.584 120.200 -0.031 0.000 2.106 19 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 19 E C 1.801 178.368 176.600 -0.056 0.000 0.984 19 E CA 1.317 57.692 56.400 -0.042 0.000 0.806 19 E CB -0.744 28.928 29.700 -0.047 0.000 0.750 19 E HN 0.580 nan 8.360 nan 0.000 0.458 20 A N 0.792 123.570 122.820 -0.069 0.000 2.014 20 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 20 A C 2.555 180.081 177.584 -0.097 0.000 1.163 20 A CA 2.319 54.311 52.037 -0.075 0.000 0.652 20 A CB -0.364 18.588 19.000 -0.080 0.000 0.808 20 A HN 0.692 nan 8.150 nan 0.000 0.449 21 T N -2.495 111.992 114.554 -0.110 0.000 3.044 21 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 21 T C 1.405 175.939 174.700 -0.277 0.000 1.019 21 T CA 0.448 62.381 62.100 -0.278 0.000 0.921 21 T CB -0.081 68.591 68.868 -0.326 0.000 1.053 21 T HN 0.657 nan 8.240 nan 0.000 0.533 22 K N 1.711 122.037 120.400 -0.123 0.000 2.147 22 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 22 K C 1.753 178.322 176.600 -0.053 0.000 1.049 22 K CA 1.377 57.616 56.287 -0.080 0.000 0.936 22 K CB -0.180 32.287 32.500 -0.056 0.000 0.722 22 K HN 0.397 nan 8.250 nan 0.000 0.446 23 E N 1.049 121.204 120.200 -0.073 0.000 2.028 23 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 23 E C 2.119 178.690 176.600 -0.049 0.000 0.984 23 E CA 1.018 57.392 56.400 -0.043 0.000 0.800 23 E CB -0.073 29.602 29.700 -0.042 0.000 0.758 23 E HN 0.142 nan 8.360 nan 0.000 0.448 24 V N 1.748 121.582 119.914 -0.133 0.000 2.626 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 24 V C 2.267 178.302 176.094 -0.099 0.000 1.067 24 V CA 1.761 63.983 62.300 -0.130 0.000 1.081 24 V CB -0.470 31.234 31.823 -0.199 0.000 0.686 24 V HN 0.417 nan 8.190 nan 0.000 0.468 25 H N 0.083 118.976 119.070 -0.294 0.000 2.353 25 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 25 H C 2.202 177.578 175.328 0.081 0.000 1.090 25 H CA 2.475 58.505 56.048 -0.030 0.000 1.327 25 H CB -0.053 29.690 29.762 -0.031 0.000 1.383 25 H HN 0.484 nan 8.280 nan 0.000 0.508 26 I N 0.542 121.243 120.570 0.218 0.000 2.226 26 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 26 I C 2.834 179.011 176.117 0.100 0.000 1.100 26 I CA 1.087 62.486 61.300 0.167 0.000 1.374 26 I CB -0.186 37.875 38.000 0.102 0.000 1.057 26 I HN 0.206 nan 8.210 nan 0.000 0.413 27 R N 0.609 121.155 120.500 0.078 0.000 2.092 27 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 27 R C 2.419 178.781 176.300 0.103 0.000 1.119 27 R CA 1.372 57.518 56.100 0.077 0.000 0.970 27 R CB -0.420 29.918 30.300 0.064 0.000 0.864 27 R HN 0.355 nan 8.270 nan 0.000 0.440 28 A N 1.592 124.485 122.820 0.122 0.000 1.898 28 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 28 A C 1.863 179.501 177.584 0.090 0.000 1.181 28 A CA 1.225 53.367 52.037 0.176 0.000 0.620 28 A CB -0.272 18.878 19.000 0.251 0.000 0.819 28 A HN 0.311 nan 8.150 nan 0.000 0.442 29 E N 0.148 120.354 120.200 0.010 0.000 2.204 29 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 29 E C 0.742 177.357 176.600 0.024 0.000 0.990 29 E CA 0.962 57.360 56.400 -0.003 0.000 0.821 29 E CB -0.154 29.576 29.700 0.051 0.000 0.750 29 E HN 0.555 nan 8.360 nan 0.000 0.477 30 N N 1.229 119.961 118.700 0.053 0.000 2.268 30 N HA 0.004 4.744 4.740 -0.000 0.000 0.204 30 N C -0.168 175.384 175.510 0.070 0.000 1.124 30 N CA 0.029 53.112 53.050 0.055 0.000 0.838 30 N CB 0.559 39.080 38.487 0.056 0.000 0.994 30 N HN 0.038 nan 8.380 nan 0.000 0.489 31 S N 0.168 115.924 115.700 0.093 0.000 2.579 31 S HA 0.117 4.587 4.470 -0.000 0.000 0.275 31 S C 1.250 175.918 174.600 0.114 0.000 1.345 31 S CA -0.444 57.838 58.200 0.137 0.000 1.031 31 S CB 1.475 64.816 63.200 0.235 0.000 0.892 31 S HN 0.158 nan 8.310 nan 0.000 0.529 32 E N 0.643 120.922 120.200 0.131 0.000 2.070 32 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 32 E C 1.454 178.124 176.600 0.116 0.000 1.004 32 E CA 1.541 58.008 56.400 0.111 0.000 0.805 32 E CB -0.345 29.428 29.700 0.122 0.000 0.744 32 E HN 0.785 nan 8.360 nan 0.000 0.451 33 F N 1.199 121.172 119.950 0.038 0.000 2.095 33 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 33 F C 2.300 178.088 175.800 -0.021 0.000 1.104 33 F CA 1.400 59.413 58.000 0.022 0.000 1.232 33 F CB -0.002 39.019 39.000 0.036 0.000 0.987 33 F HN -0.060 nan 8.300 nan 0.000 0.475 34 M N -0.405 119.171 119.600 -0.039 0.000 2.319 34 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 34 M C 2.271 178.534 176.300 -0.062 0.000 1.068 34 M CA 1.244 56.451 55.300 -0.155 0.000 1.118 34 M CB -1.171 31.278 32.600 -0.252 0.000 1.395 34 M HN 0.168 nan 8.290 nan 0.000 0.435 35 R N 0.470 120.952 120.500 -0.029 0.000 2.075 35 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 35 R C 1.817 178.102 176.300 -0.026 0.000 1.126 35 R CA 1.556 57.651 56.100 -0.008 0.000 0.963 35 R CB -0.061 30.245 30.300 0.010 0.000 0.858 35 R HN 0.510 nan 8.270 nan 0.000 0.435 36 N N -0.730 117.928 118.700 -0.070 0.000 2.188 36 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 36 N C 1.477 176.906 175.510 -0.135 0.000 1.018 36 N CA 0.817 53.800 53.050 -0.112 0.000 0.858 36 N CB -0.119 38.273 38.487 -0.159 0.000 0.989 36 N HN 0.084 nan 8.380 nan 0.000 0.426 37 F N 2.453 122.204 119.950 -0.333 0.000 2.075 37 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 37 F C 2.348 178.044 175.800 -0.173 0.000 1.113 37 F CA 1.553 59.374 58.000 -0.299 0.000 1.218 37 F CB -0.347 38.454 39.000 -0.332 0.000 0.984 37 F HN 0.008 nan 8.300 nan 0.000 0.472 38 Q N -0.031 119.901 119.800 0.220 0.000 2.181 38 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 38 Q C 1.893 177.914 176.000 0.035 0.000 0.980 38 Q CA 1.666 57.550 55.803 0.136 0.000 0.862 38 Q CB -0.299 28.481 28.738 0.071 0.000 0.905 38 Q HN 0.461 nan 8.270 nan 0.000 0.429 39 K N -0.578 119.815 120.400 -0.012 0.000 2.504 39 K HA 0.010 4.330 4.320 -0.000 0.000 0.195 39 K C 0.968 177.522 176.600 -0.077 0.000 1.036 39 K CA 0.559 56.822 56.287 -0.039 0.000 0.984 39 K CB 0.240 32.713 32.500 -0.045 0.000 0.788 39 K HN 0.368 nan 8.250 nan 0.000 0.488 40 G N 1.774 110.501 108.800 -0.123 0.000 2.132 40 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 40 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 40 G C 0.323 175.088 174.900 -0.224 0.000 0.989 40 G CA 0.048 45.031 45.100 -0.194 0.000 0.676 40 G HN 0.417 nan 8.290 nan 0.000 0.522 41 Q N -0.495 119.175 119.800 -0.216 0.000 2.247 41 Q HA 0.366 4.706 4.340 -0.000 0.000 0.205 41 Q C 1.118 176.964 176.000 -0.257 0.000 0.896 41 Q CA 0.151 55.839 55.803 -0.193 0.000 0.950 41 Q CB 1.107 29.764 28.738 -0.135 0.000 1.054 41 Q HN 0.531 nan 8.270 nan 0.000 0.482 42 V N 0.816 120.484 119.914 -0.410 0.000 2.572 42 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 42 V C -0.165 175.751 176.094 -0.297 0.000 1.039 42 V CA 0.202 62.222 62.300 -0.467 0.000 1.055 42 V CB 1.479 32.741 31.823 -0.934 0.000 0.969 42 V HN 0.211 nan 8.190 nan 0.000 0.482 43 S N 5.237 120.842 115.700 -0.159 0.000 2.664 43 S HA 0.431 4.901 4.470 -0.000 0.000 0.304 43 S C 1.031 175.607 174.600 -0.041 0.000 1.099 43 S CA -0.221 57.928 58.200 -0.085 0.000 1.003 43 S CB 1.638 64.817 63.200 -0.035 0.000 1.092 43 S HN 0.926 nan 8.310 nan 0.000 0.525 44 R N 0.926 121.413 120.500 -0.022 0.000 2.103 44 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 44 R C 2.167 178.449 176.300 -0.031 0.000 1.142 44 R CA 2.502 58.589 56.100 -0.022 0.000 0.960 44 R CB -1.065 29.295 30.300 0.100 0.000 0.858 44 R HN 0.847 nan 8.270 nan 0.000 0.439 45 E N -0.211 119.999 120.200 0.016 0.000 2.051 45 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 45 E C 2.022 178.668 176.600 0.077 0.000 0.991 45 E CA 1.406 57.827 56.400 0.034 0.000 0.799 45 E CB -1.437 28.294 29.700 0.052 0.000 0.748 45 E HN 0.701 nan 8.360 nan 0.000 0.449 46 G N -1.019 107.864 108.800 0.139 0.000 2.408 46 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 46 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 46 G C 1.556 176.656 174.900 0.334 0.000 1.150 46 G CA 0.889 46.166 45.100 0.295 0.000 0.776 46 G HN 0.413 nan 8.290 nan 0.000 0.542 47 F N 1.522 121.487 119.950 0.024 0.000 2.146 47 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 47 F C 2.636 178.319 175.800 -0.195 0.000 1.096 47 F CA 1.415 59.377 58.000 -0.062 0.000 1.275 47 F CB -0.052 38.760 39.000 -0.314 0.000 1.008 47 F HN 0.032 nan 8.300 nan 0.000 0.480 48 K N 0.011 120.262 120.400 -0.248 0.000 2.097 48 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 48 K C 2.126 178.724 176.600 -0.004 0.000 1.049 48 K CA 1.556 57.688 56.287 -0.259 0.000 0.933 48 K CB -0.359 31.969 32.500 -0.288 0.000 0.717 48 K HN 0.326 nan 8.250 nan 0.000 0.442 49 L N 0.707 121.950 121.223 0.033 0.000 2.017 49 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 49 L C 2.484 179.342 176.870 -0.020 0.000 1.073 49 L CA 1.149 56.026 54.840 0.061 0.000 0.745 49 L CB -0.771 41.319 42.059 0.051 0.000 0.894 49 L HN 0.106 nan 8.230 nan 0.000 0.432 50 V N -3.732 116.134 119.914 -0.080 0.000 2.358 50 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 50 V C 2.507 178.482 176.094 -0.198 0.000 1.047 50 V CA 1.210 63.442 62.300 -0.114 0.000 1.035 50 V CB -0.640 31.178 31.823 -0.009 0.000 0.658 50 V HN 0.288 nan 8.190 nan 0.000 0.452 51 M N 1.165 120.555 119.600 -0.350 0.000 2.175 51 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 51 M C 2.459 178.641 176.300 -0.197 0.000 1.063 51 M CA 1.998 57.057 55.300 -0.401 0.000 1.119 51 M CB -1.754 30.515 32.600 -0.550 0.000 1.377 51 M HN 0.537 nan 8.290 nan 0.000 0.415 52 A N -0.379 122.403 122.820 -0.063 0.000 1.930 52 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 52 A C 2.521 180.125 177.584 0.033 0.000 1.175 52 A CA 1.986 54.009 52.037 -0.024 0.000 0.627 52 A CB -0.761 18.253 19.000 0.022 0.000 0.815 52 A HN 0.470 nan 8.150 nan 0.000 0.443 53 S N -0.015 115.720 115.700 0.057 0.000 2.368 53 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 53 S C 1.791 176.391 174.600 0.001 0.000 1.030 53 S CA 1.379 59.645 58.200 0.110 0.000 0.999 53 S CB -0.430 62.788 63.200 0.029 0.000 0.844 53 S HN 0.517 nan 8.310 nan 0.000 0.459 54 L N 0.050 121.208 121.223 -0.107 0.000 2.141 54 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 54 L C 2.346 179.178 176.870 -0.064 0.000 1.094 54 L CA 1.351 56.111 54.840 -0.134 0.000 0.763 54 L CB -0.624 41.209 42.059 -0.377 0.000 0.908 54 L HN 0.363 nan 8.230 nan 0.000 0.437 55 Y N 0.546 120.715 120.300 -0.219 0.000 2.128 55 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 55 Y C 2.824 178.619 175.900 -0.175 0.000 1.154 55 Y CA 1.791 59.752 58.100 -0.231 0.000 1.149 55 Y CB -0.408 37.838 38.460 -0.356 0.000 0.976 55 Y HN 0.196 nan 8.280 nan 0.000 0.505 56 H N -0.143 118.779 119.070 -0.248 0.000 2.357 56 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 56 H C 2.505 177.638 175.328 -0.326 0.000 1.082 56 H CA 1.993 57.842 56.048 -0.332 0.000 1.342 56 H CB -0.450 29.261 29.762 -0.085 0.000 1.389 56 H HN 0.424 nan 8.280 nan 0.000 0.511 57 I N 0.042 120.489 120.570 -0.205 0.000 2.179 57 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 57 I C 2.119 177.943 176.117 -0.489 0.000 1.088 57 I CA 1.370 62.382 61.300 -0.480 0.000 1.357 57 I CB -0.403 37.145 38.000 -0.754 0.000 1.051 57 I HN 0.109 nan 8.210 nan 0.000 0.409 58 Y N 0.541 120.634 120.300 -0.345 0.000 2.352 58 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 58 Y C 2.804 178.551 175.900 -0.255 0.000 1.136 58 Y CA 1.430 59.377 58.100 -0.256 0.000 1.227 58 Y CB -0.695 37.684 38.460 -0.135 0.000 0.991 58 Y HN 0.103 nan 8.280 nan 0.000 0.545 59 T N -0.314 114.110 114.554 -0.216 0.000 2.746 59 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 59 T C 2.208 176.814 174.700 -0.157 0.000 1.039 59 T CA 1.342 63.303 62.100 -0.232 0.000 1.142 59 T CB -0.512 68.097 68.868 -0.432 0.000 0.866 59 T HN 0.450 nan 8.240 nan 0.000 0.444 60 A N 1.220 123.913 122.820 -0.212 0.000 1.873 60 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 60 A C 2.226 179.631 177.584 -0.298 0.000 1.186 60 A CA 1.196 53.071 52.037 -0.271 0.000 0.616 60 A CB -0.809 17.912 19.000 -0.464 0.000 0.823 60 A HN 0.405 nan 8.150 nan 0.000 0.442 61 L N 0.231 121.264 121.223 -0.316 0.000 2.012 61 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 61 L C 2.046 178.824 176.870 -0.153 0.000 1.073 61 L CA 2.603 57.283 54.840 -0.268 0.000 0.748 61 L CB -0.764 41.085 42.059 -0.350 0.000 0.891 61 L HN 0.520 nan 8.230 nan 0.000 0.431 62 E N -0.901 119.220 120.200 -0.131 0.000 2.208 62 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 62 E C 2.005 178.589 176.600 -0.026 0.000 0.988 62 E CA 0.914 57.231 56.400 -0.139 0.000 0.828 62 E CB -0.026 29.538 29.700 -0.227 0.000 0.763 62 E HN 0.660 nan 8.360 nan 0.000 0.478 63 E N 0.890 121.079 120.200 -0.017 0.000 2.106 63 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 63 E C 1.579 178.197 176.600 0.031 0.000 0.984 63 E CA 0.832 57.255 56.400 0.038 0.000 0.806 63 E CB 0.242 29.990 29.700 0.080 0.000 0.750 63 E HN 0.089 nan 8.360 nan 0.000 0.458 64 E N 0.525 120.714 120.200 -0.018 0.000 2.152 64 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 64 E C 2.164 178.707 176.600 -0.096 0.000 0.983 64 E CA 0.527 56.899 56.400 -0.047 0.000 0.818 64 E CB -0.070 29.570 29.700 -0.100 0.000 0.758 64 E HN 0.455 nan 8.360 nan 0.000 0.467 65 I N 1.286 121.803 120.570 -0.088 0.000 2.252 65 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 65 I C 2.231 178.396 176.117 0.080 0.000 1.102 65 I CA 0.937 62.182 61.300 -0.091 0.000 1.385 65 I CB -0.077 38.013 38.000 0.150 0.000 1.064 65 I HN -0.013 nan 8.210 nan 0.000 0.414 66 E N 0.589 120.878 120.200 0.148 0.000 2.077 66 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 66 E C 2.167 178.782 176.600 0.026 0.000 0.989 66 E CA 0.961 57.449 56.400 0.145 0.000 0.800 66 E CB -0.402 29.396 29.700 0.163 0.000 0.746 66 E HN 0.408 nan 8.360 nan 0.000 0.452 67 R N 0.795 121.302 120.500 0.012 0.000 2.127 67 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 67 R C 0.596 176.877 176.300 -0.031 0.000 1.134 67 R CA 1.503 57.597 56.100 -0.009 0.000 0.975 67 R CB -0.019 30.278 30.300 -0.005 0.000 0.865 67 R HN 0.085 nan 8.270 nan 0.000 0.447 68 N N -0.024 118.645 118.700 -0.051 0.000 2.238 68 N HA 0.004 4.744 4.740 -0.000 0.000 0.222 68 N C 0.639 176.144 175.510 -0.009 0.000 1.133 68 N CA -0.171 52.856 53.050 -0.038 0.000 0.854 68 N CB 0.746 39.197 38.487 -0.060 0.000 1.041 68 N HN 0.278 nan 8.380 nan 0.000 0.510 69 K N 0.386 120.721 120.400 -0.109 0.000 2.152 69 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 69 K C 1.114 177.578 176.600 -0.226 0.000 1.048 69 K CA 1.187 57.281 56.287 -0.322 0.000 0.933 69 K CB 0.032 31.978 32.500 -0.924 0.000 0.721 69 K HN 0.187 nan 8.250 nan 0.000 0.447 70 Q N 0.626 120.344 119.800 -0.137 0.000 2.360 70 Q HA 0.090 4.430 4.340 -0.000 0.000 0.202 70 Q C -0.122 175.863 176.000 -0.024 0.000 0.915 70 Q CA -0.011 55.743 55.803 -0.082 0.000 0.943 70 Q CB 0.160 28.857 28.738 -0.069 0.000 1.064 70 Q HN 0.297 nan 8.270 nan 0.000 0.511 71 N N 2.022 120.729 118.700 0.012 0.000 2.430 71 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 71 N C -2.011 173.536 175.510 0.062 0.000 1.100 71 N CA -1.729 51.345 53.050 0.040 0.000 0.961 71 N CB 1.573 40.095 38.487 0.059 0.000 1.075 71 N HN -0.167 nan 8.380 nan 0.000 0.478 72 P HA -0.171 nan 4.420 nan 0.000 0.218 72 P C 1.238 178.565 177.300 0.045 0.000 1.146 72 P CA 0.961 64.077 63.100 0.026 0.000 0.813 72 P CB 0.191 31.900 31.700 0.015 0.000 0.778 73 V N -5.245 114.717 119.914 0.079 0.000 3.305 73 V HA -0.075 4.045 4.120 -0.000 0.000 0.269 73 V C 1.562 177.761 176.094 0.176 0.000 1.157 73 V CA 1.371 63.733 62.300 0.104 0.000 1.157 73 V CB -1.374 30.515 31.823 0.110 0.000 0.772 73 V HN 0.114 nan 8.190 nan 0.000 0.498 74 Y N -0.246 120.080 120.300 0.043 0.000 2.498 74 Y HA 0.554 5.104 4.550 -0.000 0.000 0.278 74 Y C 2.305 178.244 175.900 0.064 0.000 1.148 74 Y CA 0.293 58.437 58.100 0.073 0.000 1.126 74 Y CB 0.063 38.584 38.460 0.101 0.000 1.320 74 Y HN 0.092 nan 8.280 nan 0.000 0.538 75 A N 1.812 124.655 122.820 0.039 0.000 1.954 75 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 75 A C -0.363 177.137 177.584 -0.139 0.000 1.199 75 A CA 2.548 54.567 52.037 -0.031 0.000 0.657 75 A CB -1.963 17.023 19.000 -0.024 0.000 0.823 75 A HN 0.480 nan 8.150 nan 0.000 0.463 76 P HA -0.068 nan 4.420 nan 0.000 0.223 76 P C 0.766 177.907 177.300 -0.265 0.000 1.144 76 P CA 0.810 63.794 63.100 -0.193 0.000 0.783 76 P CB -0.060 31.551 31.700 -0.148 0.000 0.771 77 L N -3.417 117.576 121.223 -0.382 0.000 2.700 77 L HA 0.152 4.492 4.340 -0.000 0.000 0.234 77 L C 0.434 177.294 176.870 -0.015 0.000 1.156 77 L CA -0.535 54.139 54.840 -0.276 0.000 0.946 77 L CB -0.428 41.324 42.059 -0.512 0.000 1.216 77 L HN -0.080 nan 8.230 nan 0.000 0.493 78 Y N 1.210 121.336 120.300 -0.290 0.000 2.620 78 Y HA 0.144 4.694 4.550 -0.000 0.000 0.352 78 Y C -0.448 175.294 175.900 -0.263 0.000 1.140 78 Y CA -0.676 57.390 58.100 -0.056 0.000 1.529 78 Y CB -0.337 38.108 38.460 -0.024 0.000 1.321 78 Y HN -0.007 nan 8.280 nan 0.000 0.501 79 F N 8.074 127.947 119.950 -0.128 0.000 2.542 79 F HA 0.318 4.845 4.527 -0.000 0.000 0.323 79 F C -1.625 173.896 175.800 -0.466 0.000 1.411 79 F CA -1.944 55.950 58.000 -0.177 0.000 1.124 79 F CB 0.705 39.819 39.000 0.189 0.000 1.331 79 F HN 0.353 nan 8.300 nan 0.000 0.560 80 P HA -0.226 nan 4.420 nan 0.000 0.217 80 P C 1.511 178.520 177.300 -0.485 0.000 1.150 80 P CA 1.473 63.898 63.100 -1.126 0.000 0.832 80 P CB 0.402 31.459 31.700 -1.072 0.000 0.787 81 E N 0.314 120.344 120.200 -0.283 0.000 2.077 81 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 81 E C 1.736 178.256 176.600 -0.134 0.000 0.989 81 E CA 1.266 57.576 56.400 -0.150 0.000 0.800 81 E CB -0.056 29.590 29.700 -0.090 0.000 0.746 81 E HN 0.157 nan 8.360 nan 0.000 0.452 82 E N 0.022 120.136 120.200 -0.144 0.000 2.076 82 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 82 E C 1.919 178.381 176.600 -0.229 0.000 0.979 82 E CA 0.831 57.070 56.400 -0.270 0.000 0.807 82 E CB 0.138 29.500 29.700 -0.565 0.000 0.761 82 E HN 0.281 nan 8.360 nan 0.000 0.454 83 L N -0.728 120.388 121.223 -0.179 0.000 2.467 83 L HA 0.155 4.495 4.340 -0.000 0.000 0.213 83 L C 0.447 177.329 176.870 0.019 0.000 1.053 83 L CA -0.066 54.702 54.840 -0.120 0.000 0.847 83 L CB -0.074 41.745 42.059 -0.399 0.000 1.075 83 L HN 0.124 nan 8.230 nan 0.000 0.479 84 H N 1.201 120.212 119.070 -0.098 0.000 3.094 84 H HA -0.001 4.555 4.556 -0.000 0.000 0.320 84 H C 0.451 175.781 175.328 0.004 0.000 1.000 84 H CA -0.345 55.736 56.048 0.055 0.000 1.413 84 H CB 0.980 30.783 29.762 0.069 0.000 1.405 84 H HN 0.083 nan 8.280 nan 0.000 0.586 85 R N 2.962 123.556 120.500 0.156 0.000 2.335 85 R HA -0.002 4.338 4.340 -0.000 0.000 0.210 85 R C 2.048 178.331 176.300 -0.027 0.000 0.892 85 R CA 0.008 56.052 56.100 -0.093 0.000 1.048 85 R CB -0.091 29.977 30.300 -0.388 0.000 1.067 85 R HN 0.638 nan 8.270 nan 0.000 0.524 86 R N 1.339 121.877 120.500 0.063 0.000 2.094 86 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 86 R C 1.956 178.304 176.300 0.081 0.000 1.137 86 R CA 1.983 58.127 56.100 0.073 0.000 0.943 86 R CB -0.203 30.145 30.300 0.080 0.000 0.850 86 R HN 0.147 nan 8.270 nan 0.000 0.433 87 A N 0.532 123.388 122.820 0.061 0.000 1.908 87 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 87 A C 2.369 179.944 177.584 -0.015 0.000 1.181 87 A CA 1.885 53.945 52.037 0.039 0.000 0.627 87 A CB -0.845 18.171 19.000 0.026 0.000 0.818 87 A HN 0.589 nan 8.150 nan 0.000 0.445 88 A N -0.492 122.294 122.820 -0.057 0.000 1.898 88 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 88 A C 2.149 179.693 177.584 -0.066 0.000 1.181 88 A CA 1.457 53.437 52.037 -0.094 0.000 0.620 88 A CB -0.564 18.325 19.000 -0.186 0.000 0.819 88 A HN 0.467 nan 8.150 nan 0.000 0.442 89 L N -0.722 120.479 121.223 -0.037 0.000 2.141 89 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 89 L C 2.497 179.245 176.870 -0.203 0.000 1.094 89 L CA 1.349 56.155 54.840 -0.057 0.000 0.763 89 L CB -0.447 41.620 42.059 0.014 0.000 0.908 89 L HN 0.465 nan 8.230 nan 0.000 0.437 90 E N -0.381 119.711 120.200 -0.180 0.000 2.106 90 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 90 E C 2.220 178.551 176.600 -0.448 0.000 0.984 90 E CA 0.981 57.120 56.400 -0.435 0.000 0.806 90 E CB -0.012 29.669 29.700 -0.032 0.000 0.750 90 E HN 0.558 nan 8.360 nan 0.000 0.458 91 Q N 0.471 120.148 119.800 -0.205 0.000 2.079 91 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 91 Q C 1.661 177.587 176.000 -0.124 0.000 0.974 91 Q CA 1.162 56.884 55.803 -0.134 0.000 0.840 91 Q CB 0.091 28.781 28.738 -0.079 0.000 0.898 91 Q HN 0.205 nan 8.270 nan 0.000 0.430 92 D N 0.015 120.359 120.400 -0.093 0.000 2.144 92 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 92 D C 1.808 178.192 176.300 0.139 0.000 0.978 92 D CA 0.981 55.034 54.000 0.087 0.000 0.833 92 D CB 0.019 40.921 40.800 0.170 0.000 0.961 92 D HN 0.182 nan 8.370 nan 0.000 0.470 93 M N 0.486 119.931 119.600 -0.259 0.000 2.175 93 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 93 M C 2.260 178.380 176.300 -0.300 0.000 1.063 93 M CA 0.688 55.751 55.300 -0.395 0.000 1.119 93 M CB -1.066 30.698 32.600 -1.393 0.000 1.377 93 M HN -0.042 nan 8.290 nan 0.000 0.415 94 A N -0.581 121.946 122.820 -0.488 0.000 1.930 94 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 94 A C 2.123 179.732 177.584 0.041 0.000 1.175 94 A CA 1.162 53.136 52.037 -0.104 0.000 0.627 94 A CB -0.962 18.015 19.000 -0.038 0.000 0.815 94 A HN 0.427 nan 8.150 nan 0.000 0.443 95 F N -1.056 118.809 119.950 -0.141 0.000 2.113 95 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 95 F C 1.928 177.566 175.800 -0.271 0.000 1.103 95 F CA 1.745 59.594 58.000 -0.251 0.000 1.248 95 F CB -0.325 38.433 39.000 -0.404 0.000 0.999 95 F HN 0.370 nan 8.300 nan 0.000 0.475 96 W N -1.797 119.584 121.300 0.134 0.000 2.494 96 W HA -0.050 4.610 4.660 -0.000 0.000 0.286 96 W C 1.683 178.079 176.519 -0.205 0.000 1.218 96 W CA 0.729 58.042 57.345 -0.054 0.000 1.313 96 W CB -0.526 28.951 29.460 0.029 0.000 1.105 96 W HN -0.024 nan 8.180 nan 0.000 0.561 97 Y N -0.204 120.232 120.300 0.227 0.000 2.449 97 Y HA 0.398 4.948 4.550 -0.000 0.000 0.254 97 Y C 1.412 177.409 175.900 0.161 0.000 1.140 97 Y CA 0.498 58.716 58.100 0.196 0.000 1.272 97 Y CB 0.144 38.751 38.460 0.245 0.000 1.114 97 Y HN -0.079 nan 8.280 nan 0.000 0.525 98 G N 0.423 109.360 108.800 0.228 0.000 2.710 98 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.668 98 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.668 98 G C -2.118 172.908 174.900 0.210 0.000 1.320 98 G CA -0.634 44.556 45.100 0.150 0.000 0.860 98 G HN 0.013 nan 8.290 nan 0.000 0.538 99 P HA -0.067 nan 4.420 nan 0.000 0.216 99 P C 0.832 177.984 177.300 -0.246 0.000 1.150 99 P CA 1.524 64.561 63.100 -0.106 0.000 0.843 99 P CB -0.052 31.465 31.700 -0.306 0.000 0.787 100 H N -1.557 117.559 119.070 0.076 0.000 2.539 100 H HA 0.068 4.624 4.556 -0.000 0.000 0.293 100 H C 1.261 176.563 175.328 -0.045 0.000 1.156 100 H CA -0.332 55.686 56.048 -0.050 0.000 1.012 100 H CB -0.776 28.970 29.762 -0.028 0.000 1.600 100 H HN 0.453 nan 8.280 nan 0.000 0.538 101 W N 1.010 122.333 121.300 0.038 0.000 2.374 101 W HA -0.169 4.491 4.660 -0.000 0.000 0.288 101 W C 0.660 177.095 176.519 -0.140 0.000 1.218 101 W CA 0.286 57.617 57.345 -0.023 0.000 1.245 101 W CB -0.598 28.840 29.460 -0.036 0.000 1.126 101 W HN 0.187 nan 8.180 nan 0.000 0.545 102 Q N 1.404 120.660 119.800 -0.908 0.000 2.197 102 Q HA -0.213 4.127 4.340 -0.000 0.000 0.207 102 Q C 1.941 177.754 176.000 -0.311 0.000 0.984 102 Q CA 2.607 57.910 55.803 -0.833 0.000 0.869 102 Q CB -0.429 27.745 28.738 -0.940 0.000 0.906 102 Q HN 0.460 nan 8.270 nan 0.000 0.426 103 E N -1.354 118.733 120.200 -0.187 0.000 2.476 103 E HA 0.256 4.606 4.350 -0.000 0.000 0.196 103 E C 0.758 177.347 176.600 -0.018 0.000 1.029 103 E CA 0.602 56.953 56.400 -0.082 0.000 0.896 103 E CB 0.565 30.223 29.700 -0.069 0.000 1.012 103 E HN 0.280 nan 8.360 nan 0.000 0.475 104 A N 1.671 124.487 122.820 -0.007 0.000 2.070 104 A HA 0.261 4.581 4.320 -0.000 0.000 0.202 104 A C 1.357 178.917 177.584 -0.040 0.000 1.277 104 A CA -0.253 51.819 52.037 0.057 0.000 0.872 104 A CB -0.259 18.860 19.000 0.198 0.000 0.933 104 A HN 0.315 nan 8.150 nan 0.000 0.475 105 I N 0.244 120.670 120.570 -0.241 0.000 2.692 105 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 105 I C -2.277 173.836 176.117 -0.006 0.000 1.159 105 I CA -1.591 59.478 61.300 -0.386 0.000 1.423 105 I CB 0.360 38.096 38.000 -0.439 0.000 1.380 105 I HN 0.037 nan 8.210 nan 0.000 0.580 106 P HA 0.149 nan 4.420 nan 0.000 0.279 106 P C -1.520 175.975 177.300 0.326 0.000 1.252 106 P CA -0.072 63.136 63.100 0.180 0.000 0.811 106 P CB 0.906 32.701 31.700 0.157 0.000 1.035 107 Y N 1.621 121.947 120.300 0.044 0.000 2.681 107 Y HA 0.224 4.774 4.550 -0.000 0.000 0.347 107 Y C 0.105 175.960 175.900 -0.074 0.000 1.029 107 Y CA -1.008 57.016 58.100 -0.127 0.000 1.279 107 Y CB -0.014 38.260 38.460 -0.309 0.000 1.096 107 Y HN 0.385 nan 8.280 nan 0.000 0.580 108 T N 2.392 116.938 114.554 -0.013 0.000 2.856 108 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 108 T C -1.906 172.659 174.700 -0.224 0.000 1.062 108 T CA -1.354 60.691 62.100 -0.091 0.000 1.083 108 T CB 1.505 70.358 68.868 -0.026 0.000 0.984 108 T HN 0.312 nan 8.240 nan 0.000 0.542 109 P HA -0.020 nan 4.420 nan 0.000 0.216 109 P C 1.627 178.860 177.300 -0.112 0.000 1.150 109 P CA 1.525 64.523 63.100 -0.170 0.000 0.837 109 P CB -0.269 31.364 31.700 -0.111 0.000 0.786 110 A N -1.156 121.628 122.820 -0.061 0.000 1.930 110 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 110 A C 2.178 179.775 177.584 0.021 0.000 1.175 110 A CA 2.138 54.177 52.037 0.003 0.000 0.627 110 A CB -1.782 17.208 19.000 -0.017 0.000 0.815 110 A HN 0.145 nan 8.150 nan 0.000 0.443 111 T N 0.181 114.715 114.554 -0.032 0.000 2.777 111 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 111 T C 2.039 176.718 174.700 -0.035 0.000 1.040 111 T CA 1.666 63.769 62.100 0.005 0.000 1.141 111 T CB -0.271 68.635 68.868 0.064 0.000 0.868 111 T HN 0.627 nan 8.240 nan 0.000 0.444 112 Q N 0.007 119.634 119.800 -0.289 0.000 2.135 112 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 112 Q C 2.161 178.155 176.000 -0.009 0.000 0.981 112 Q CA 1.403 57.004 55.803 -0.338 0.000 0.856 112 Q CB -0.283 28.125 28.738 -0.550 0.000 0.902 112 Q HN 0.709 nan 8.270 nan 0.000 0.425 113 H N -0.846 118.172 119.070 -0.087 0.000 2.389 113 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 113 H C 1.864 177.211 175.328 0.032 0.000 1.081 113 H CA 0.963 56.990 56.048 -0.034 0.000 1.345 113 H CB 0.190 29.920 29.762 -0.052 0.000 1.393 113 H HN 0.240 nan 8.280 nan 0.000 0.520 114 Y N 1.116 121.339 120.300 -0.128 0.000 2.163 114 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 114 Y C 2.551 178.338 175.900 -0.188 0.000 1.136 114 Y CA 1.226 59.198 58.100 -0.214 0.000 1.147 114 Y CB -0.660 37.688 38.460 -0.187 0.000 0.987 114 Y HN 0.021 nan 8.280 nan 0.000 0.509 115 V N 0.809 120.769 119.914 0.076 0.000 2.332 115 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 115 V C 2.479 178.571 176.094 -0.002 0.000 1.055 115 V CA 2.341 64.620 62.300 -0.035 0.000 1.038 115 V CB -0.692 31.197 31.823 0.109 0.000 0.651 115 V HN 0.336 nan 8.190 nan 0.000 0.450 116 K N 0.153 120.610 120.400 0.095 0.000 2.032 116 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 116 K C 2.350 178.987 176.600 0.062 0.000 1.048 116 K CA 1.942 58.304 56.287 0.125 0.000 0.927 116 K CB -0.151 32.436 32.500 0.144 0.000 0.712 116 K HN 0.233 nan 8.250 nan 0.000 0.441 117 R N 1.109 121.605 120.500 -0.007 0.000 2.092 117 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 117 R C 2.144 178.360 176.300 -0.139 0.000 1.119 117 R CA 1.305 57.373 56.100 -0.054 0.000 0.970 117 R CB -0.644 29.585 30.300 -0.118 0.000 0.864 117 R HN 0.292 nan 8.270 nan 0.000 0.440 118 L N -0.365 120.711 121.223 -0.245 0.000 2.042 118 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 118 L C 2.350 179.049 176.870 -0.286 0.000 1.076 118 L CA 1.488 56.088 54.840 -0.401 0.000 0.749 118 L CB -0.616 41.160 42.059 -0.472 0.000 0.893 118 L HN 0.368 nan 8.230 nan 0.000 0.432 119 H N -0.149 118.873 119.070 -0.080 0.000 2.428 119 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 119 H C 2.141 177.447 175.328 -0.037 0.000 1.062 119 H CA 1.106 57.121 56.048 -0.054 0.000 1.350 119 H CB 0.066 29.809 29.762 -0.032 0.000 1.403 119 H HN 0.482 nan 8.280 nan 0.000 0.533 120 E N 0.205 120.459 120.200 0.090 0.000 2.047 120 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 120 E C 2.411 179.063 176.600 0.085 0.000 0.987 120 E CA 0.960 57.409 56.400 0.082 0.000 0.799 120 E CB 0.099 29.875 29.700 0.126 0.000 0.752 120 E HN 0.115 nan 8.360 nan 0.000 0.449 121 V N 0.996 120.966 119.914 0.095 0.000 2.261 121 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 121 V C 2.391 178.515 176.094 0.051 0.000 1.047 121 V CA 2.090 64.469 62.300 0.132 0.000 1.015 121 V CB -0.965 30.900 31.823 0.070 0.000 0.642 121 V HN 0.421 nan 8.190 nan 0.000 0.446 122 G N -0.418 108.376 108.800 -0.010 0.000 2.422 122 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 122 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 122 G C 1.506 176.399 174.900 -0.012 0.000 1.146 122 G CA 0.972 46.059 45.100 -0.023 0.000 0.769 122 G HN 0.609 nan 8.290 nan 0.000 0.547 123 G N -1.026 107.769 108.800 -0.008 0.000 2.595 123 G HA2 0.182 4.142 3.960 -0.000 0.000 0.213 123 G HA3 0.182 4.142 3.960 -0.000 0.000 0.213 123 G C 1.515 176.361 174.900 -0.090 0.000 1.141 123 G CA 1.425 46.506 45.100 -0.033 0.000 0.806 123 G HN 0.374 nan 8.290 nan 0.000 0.530 124 T N -0.590 113.860 114.554 -0.173 0.000 2.987 124 T HA 0.172 4.522 4.350 -0.000 0.000 0.248 124 T C 0.553 174.957 174.700 -0.494 0.000 0.997 124 T CA 0.115 61.988 62.100 -0.378 0.000 1.013 124 T CB 0.213 68.733 68.868 -0.580 0.000 1.077 124 T HN 0.293 nan 8.240 nan 0.000 0.483 125 H N 1.290 120.377 119.070 0.030 0.000 2.471 125 H HA 0.251 4.807 4.556 -0.000 0.000 0.234 125 H C -2.003 173.355 175.328 0.050 0.000 1.388 125 H CA -1.784 54.288 56.048 0.041 0.000 1.198 125 H CB 0.525 30.316 29.762 0.049 0.000 1.714 125 H HN 0.237 nan 8.280 nan 0.000 0.536 126 P HA -0.205 nan 4.420 nan 0.000 0.220 126 P C 1.381 178.760 177.300 0.133 0.000 1.144 126 P CA 1.177 64.329 63.100 0.087 0.000 0.800 126 P CB 0.388 32.117 31.700 0.048 0.000 0.772 127 E N 0.649 120.932 120.200 0.138 0.000 2.409 127 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 127 E C 1.673 178.364 176.600 0.152 0.000 1.024 127 E CA 0.745 57.227 56.400 0.138 0.000 0.861 127 E CB -0.919 28.846 29.700 0.109 0.000 0.788 127 E HN 0.363 nan 8.360 nan 0.000 0.521 128 L N 0.262 121.587 121.223 0.170 0.000 2.640 128 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 128 L C 2.108 179.119 176.870 0.236 0.000 1.123 128 L CA -0.258 54.686 54.840 0.173 0.000 0.900 128 L CB -0.090 42.062 42.059 0.156 0.000 1.146 128 L HN 0.047 nan 8.230 nan 0.000 0.484 129 L N 0.102 121.465 121.223 0.233 0.000 2.127 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 129 L C 2.405 179.496 176.870 0.368 0.000 1.089 129 L CA 1.500 56.484 54.840 0.239 0.000 0.757 129 L CB -0.355 41.734 42.059 0.051 0.000 0.899 129 L HN 0.109 nan 8.230 nan 0.000 0.434 130 V N -0.408 119.752 119.914 0.411 0.000 2.469 130 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 130 V C 2.530 178.836 176.094 0.354 0.000 1.064 130 V CA 1.803 64.360 62.300 0.428 0.000 1.066 130 V CB -0.575 31.414 31.823 0.277 0.000 0.667 130 V HN 0.557 nan 8.190 nan 0.000 0.461 131 A N -1.208 121.754 122.820 0.237 0.000 1.933 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 131 A C 2.101 179.757 177.584 0.119 0.000 1.175 131 A CA 1.851 53.974 52.037 0.144 0.000 0.628 131 A CB -0.840 18.160 19.000 0.001 0.000 0.814 131 A HN 0.775 nan 8.150 nan 0.000 0.444 132 H N -0.890 118.295 119.070 0.192 0.000 2.403 132 H HA 0.097 4.653 4.556 -0.000 0.000 0.298 132 H C 2.543 177.924 175.328 0.088 0.000 1.059 132 H CA 1.203 57.315 56.048 0.107 0.000 1.363 132 H CB -0.199 29.591 29.762 0.048 0.000 1.410 132 H HN 0.539 nan 8.280 nan 0.000 0.528 133 A N 0.900 123.930 122.820 0.350 0.000 1.898 133 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 133 A C 2.263 180.087 177.584 0.400 0.000 1.181 133 A CA 1.300 53.587 52.037 0.417 0.000 0.620 133 A CB -0.950 18.545 19.000 0.825 0.000 0.819 133 A HN 0.468 nan 8.150 nan 0.000 0.442 134 Y N 1.329 121.831 120.300 0.338 0.000 2.097 134 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 134 Y C 2.563 178.567 175.900 0.173 0.000 1.152 134 Y CA 2.510 60.788 58.100 0.297 0.000 1.136 134 Y CB -0.913 37.704 38.460 0.263 0.000 0.975 134 Y HN 0.279 nan 8.280 nan 0.000 0.498 135 T N 1.359 115.927 114.554 0.024 0.000 2.699 135 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 135 T C 1.890 176.431 174.700 -0.265 0.000 1.036 135 T CA 1.734 63.717 62.100 -0.195 0.000 1.147 135 T CB -0.119 68.653 68.868 -0.161 0.000 0.862 135 T HN 0.224 nan 8.240 nan 0.000 0.446 136 R N -0.141 120.239 120.500 -0.199 0.000 2.055 136 R HA 0.137 4.477 4.340 -0.000 0.000 0.221 136 R C 2.321 178.590 176.300 -0.051 0.000 1.154 136 R CA 1.101 57.091 56.100 -0.184 0.000 0.975 136 R CB -1.144 28.890 30.300 -0.444 0.000 0.869 136 R HN 0.441 nan 8.270 nan 0.000 0.437 137 Y N 1.385 121.735 120.300 0.084 0.000 2.145 137 Y HA -0.051 4.499 4.550 -0.000 0.000 0.286 137 Y C 2.405 178.222 175.900 -0.139 0.000 1.145 137 Y CA 0.745 58.855 58.100 0.017 0.000 1.148 137 Y CB -0.801 37.636 38.460 -0.039 0.000 0.981 137 Y HN -0.072 nan 8.280 nan 0.000 0.507 138 L N -0.988 120.192 121.223 -0.072 0.000 2.201 138 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 138 L C 2.476 179.292 176.870 -0.091 0.000 1.105 138 L CA 1.166 55.919 54.840 -0.146 0.000 0.775 138 L CB -0.974 40.953 42.059 -0.219 0.000 0.913 138 L HN 0.357 nan 8.230 nan 0.000 0.440 139 G N -0.439 108.323 108.800 -0.064 0.000 2.394 139 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 139 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 139 G C 1.111 176.069 174.900 0.096 0.000 1.165 139 G CA 0.443 45.566 45.100 0.039 0.000 0.784 139 G HN 0.276 nan 8.290 nan 0.000 0.535 140 D N 0.784 121.257 120.400 0.121 0.000 2.149 140 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 140 D C 2.432 178.768 176.300 0.060 0.000 0.990 140 D CA 0.605 54.705 54.000 0.168 0.000 0.839 140 D CB -0.192 40.737 40.800 0.215 0.000 0.948 140 D HN 0.293 nan 8.370 nan 0.000 0.460 141 L N 0.167 121.318 121.223 -0.119 0.000 2.552 141 L HA -0.004 4.336 4.340 -0.000 0.000 0.227 141 L C 1.737 178.550 176.870 -0.095 0.000 1.146 141 L CA 0.215 54.897 54.840 -0.264 0.000 0.858 141 L CB 0.086 41.947 42.059 -0.330 0.000 0.969 141 L HN -0.077 nan 8.230 nan 0.000 0.451 142 S N -0.537 115.157 115.700 -0.010 0.000 3.064 142 S HA 0.168 4.638 4.470 -0.000 0.000 0.170 142 S C 1.721 176.363 174.600 0.070 0.000 0.713 142 S CA 0.289 58.504 58.200 0.025 0.000 0.891 142 S CB -0.600 62.620 63.200 0.033 0.000 0.772 142 S HN 0.287 nan 8.310 nan 0.000 0.701 143 G N 0.931 109.796 108.800 0.107 0.000 2.498 143 G HA2 0.031 3.991 3.960 -0.000 0.000 0.219 143 G HA3 0.031 3.991 3.960 -0.000 0.000 0.219 143 G C 1.278 176.263 174.900 0.141 0.000 1.119 143 G CA 0.908 46.084 45.100 0.125 0.000 0.766 143 G HN 0.576 nan 8.290 nan 0.000 0.552 144 G N 0.163 109.080 108.800 0.196 0.000 2.450 144 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 144 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 144 G C 1.786 176.858 174.900 0.287 0.000 1.130 144 G CA 0.817 46.121 45.100 0.340 0.000 0.760 144 G HN 0.385 nan 8.290 nan 0.000 0.557 145 Q N 0.110 120.018 119.800 0.180 0.000 2.230 145 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 145 Q C 2.884 178.913 176.000 0.048 0.000 0.963 145 Q CA 0.610 56.485 55.803 0.119 0.000 0.866 145 Q CB -0.486 28.303 28.738 0.086 0.000 0.931 145 Q HN 0.447 nan 8.270 nan 0.000 0.452 146 V N 1.019 120.962 119.914 0.049 0.000 2.379 146 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 146 V C 2.367 178.469 176.094 0.013 0.000 1.044 146 V CA 1.140 63.458 62.300 0.031 0.000 1.036 146 V CB -0.564 31.286 31.823 0.045 0.000 0.664 146 V HN 0.239 nan 8.190 nan 0.000 0.453 147 L N 0.024 121.244 121.223 -0.006 0.000 2.083 147 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 147 L C 2.580 179.357 176.870 -0.155 0.000 1.083 147 L CA 1.828 56.643 54.840 -0.041 0.000 0.752 147 L CB -0.639 41.322 42.059 -0.163 0.000 0.899 147 L HN 0.339 nan 8.230 nan 0.000 0.433 148 K N 0.876 121.050 120.400 -0.376 0.000 2.032 148 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 148 K C 2.120 178.605 176.600 -0.192 0.000 1.048 148 K CA 1.534 57.527 56.287 -0.490 0.000 0.927 148 K CB 0.049 32.399 32.500 -0.250 0.000 0.712 148 K HN 0.220 nan 8.250 nan 0.000 0.441 149 K N 0.430 120.775 120.400 -0.092 0.000 2.063 149 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 149 K C 2.174 178.737 176.600 -0.060 0.000 1.048 149 K CA 1.712 57.966 56.287 -0.055 0.000 0.928 149 K CB -0.204 32.281 32.500 -0.024 0.000 0.713 149 K HN 0.223 nan 8.250 nan 0.000 0.442 150 I N 1.100 121.653 120.570 -0.027 0.000 2.226 150 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 150 I C 2.582 178.600 176.117 -0.165 0.000 1.100 150 I CA 1.093 62.370 61.300 -0.040 0.000 1.374 150 I CB -0.445 37.611 38.000 0.094 0.000 1.057 150 I HN 0.152 nan 8.210 nan 0.000 0.413 151 A N 0.181 122.892 122.820 -0.182 0.000 1.902 151 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 151 A C 2.274 179.688 177.584 -0.283 0.000 1.181 151 A CA 1.570 53.375 52.037 -0.387 0.000 0.623 151 A CB -0.649 18.107 19.000 -0.407 0.000 0.818 151 A HN 0.450 nan 8.150 nan 0.000 0.443 152 Q N -0.750 118.946 119.800 -0.174 0.000 2.061 152 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 152 Q C 2.248 178.188 176.000 -0.100 0.000 0.984 152 Q CA 1.989 57.726 55.803 -0.109 0.000 0.846 152 Q CB -0.176 28.519 28.738 -0.073 0.000 0.902 152 Q HN 0.733 nan 8.270 nan 0.000 0.421 153 K N 0.096 120.433 120.400 -0.106 0.000 2.025 153 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 153 K C 2.034 178.568 176.600 -0.110 0.000 1.049 153 K CA 1.069 57.301 56.287 -0.090 0.000 0.933 153 K CB -0.121 32.331 32.500 -0.079 0.000 0.714 153 K HN 0.157 nan 8.250 nan 0.000 0.438 154 A N 0.974 123.696 122.820 -0.163 0.000 1.877 154 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 154 A C 1.917 179.409 177.584 -0.152 0.000 1.186 154 A CA 1.659 53.585 52.037 -0.185 0.000 0.620 154 A CB -0.322 18.502 19.000 -0.293 0.000 0.822 154 A HN 0.379 nan 8.150 nan 0.000 0.443 155 M N -1.454 118.050 119.600 -0.160 0.000 2.431 155 M HA 0.382 4.862 4.480 -0.000 0.000 0.237 155 M C 0.741 177.035 176.300 -0.011 0.000 1.130 155 M CA 0.549 55.803 55.300 -0.076 0.000 1.002 155 M CB 0.347 32.903 32.600 -0.073 0.000 1.524 155 M HN 0.624 nan 8.290 nan 0.000 0.482 156 A N 1.307 124.106 122.820 -0.035 0.000 2.800 156 A HA -0.167 4.153 4.320 -0.000 0.000 0.292 156 A C -0.238 177.349 177.584 0.005 0.000 1.474 156 A CA 0.332 52.360 52.037 -0.015 0.000 0.744 156 A CB -2.463 16.534 19.000 -0.006 0.000 1.044 156 A HN 0.513 nan 8.150 nan 0.000 0.489 157 L N 1.364 122.584 121.223 -0.005 0.000 2.326 157 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 157 L C -1.167 175.688 176.870 -0.026 0.000 1.092 157 L CA -1.963 52.876 54.840 -0.002 0.000 0.810 157 L CB 0.858 42.918 42.059 0.002 0.000 1.153 157 L HN 0.379 nan 8.230 nan 0.000 0.439 158 P HA 0.056 nan 4.420 nan 0.000 0.269 158 P C 0.120 177.396 177.300 -0.040 0.000 1.209 158 P CA -0.212 62.867 63.100 -0.034 0.000 0.776 158 P CB 1.131 32.811 31.700 -0.033 0.000 0.876 159 S N 1.288 116.970 115.700 -0.030 0.000 2.442 159 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 159 S C 1.844 176.427 174.600 -0.028 0.000 1.007 159 S CA 1.532 59.717 58.200 -0.025 0.000 0.965 159 S CB -0.677 62.511 63.200 -0.019 0.000 0.773 159 S HN 0.712 nan 8.310 nan 0.000 0.504 160 S N 0.567 116.245 115.700 -0.035 0.000 2.500 160 S HA 0.141 4.611 4.470 -0.000 0.000 0.239 160 S C 1.716 176.283 174.600 -0.055 0.000 0.989 160 S CA 0.873 59.049 58.200 -0.040 0.000 0.951 160 S CB -0.483 62.694 63.200 -0.039 0.000 0.759 160 S HN 0.754 nan 8.310 nan 0.000 0.523 161 G N 0.268 109.027 108.800 -0.068 0.000 2.213 161 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 161 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 161 G C -0.253 174.548 174.900 -0.165 0.000 0.992 161 G CA -0.120 44.932 45.100 -0.079 0.000 0.632 161 G HN 0.533 nan 8.290 nan 0.000 0.511 162 E N 0.219 120.270 120.200 -0.248 0.000 2.529 162 E HA 0.401 4.751 4.350 -0.000 0.000 0.259 162 E C 1.425 177.454 176.600 -0.952 0.000 0.966 162 E CA 1.819 57.906 56.400 -0.523 0.000 0.937 162 E CB 0.222 29.663 29.700 -0.432 0.000 0.923 162 E HN 1.553 nan 8.360 nan 0.000 0.468 163 G N 2.615 110.684 108.800 -1.218 0.000 2.225 163 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 163 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 163 G C 0.462 175.449 174.900 0.145 0.000 0.988 163 G CA 0.270 44.769 45.100 -1.002 0.000 0.625 163 G HN 0.450 nan 8.290 nan 0.000 0.527 164 L N 0.196 121.467 121.223 0.081 0.000 3.288 164 L HA 0.541 4.881 4.340 -0.000 0.000 0.293 164 L C 2.207 179.216 176.870 0.231 0.000 1.294 164 L CA 0.322 55.387 54.840 0.374 0.000 1.006 164 L CB 0.388 42.648 42.059 0.334 0.000 1.407 164 L HN 0.244 nan 8.230 nan 0.000 0.592 165 A N 0.423 123.285 122.820 0.070 0.000 1.940 165 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 165 A C 1.961 179.469 177.584 -0.127 0.000 1.176 165 A CA 1.487 53.496 52.037 -0.046 0.000 0.631 165 A CB -0.473 18.480 19.000 -0.079 0.000 0.814 165 A HN 0.509 nan 8.150 nan 0.000 0.446 166 F N -0.125 119.681 119.950 -0.240 0.000 2.154 166 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 166 F C 1.375 176.802 175.800 -0.622 0.000 1.087 166 F CA 1.526 59.221 58.000 -0.510 0.000 1.274 166 F CB -0.327 38.282 39.000 -0.652 0.000 1.009 166 F HN 0.204 nan 8.300 nan 0.000 0.485 167 F N -0.034 119.798 119.950 -0.196 0.000 2.797 167 F HA 0.164 4.690 4.527 -0.000 0.000 0.302 167 F C 0.652 176.351 175.800 -0.168 0.000 1.130 167 F CA 0.201 58.103 58.000 -0.164 0.000 1.387 167 F CB -0.676 38.393 39.000 0.115 0.000 1.107 167 F HN -0.307 nan 8.300 nan 0.000 0.577 168 T N 0.424 114.837 114.554 -0.235 0.000 2.797 168 T HA 0.393 4.743 4.350 -0.000 0.000 0.279 168 T C -0.752 173.669 174.700 -0.466 0.000 0.991 168 T CA -0.235 61.765 62.100 -0.166 0.000 0.979 168 T CB 0.823 69.639 68.868 -0.087 0.000 0.943 168 T HN -0.180 nan 8.240 nan 0.000 0.444 169 F N 4.349 124.224 119.950 -0.125 0.000 2.366 169 F HA 0.308 4.835 4.527 -0.000 0.000 0.357 169 F C -1.287 174.429 175.800 -0.141 0.000 1.107 169 F CA -2.389 55.510 58.000 -0.169 0.000 1.208 169 F CB 1.217 40.085 39.000 -0.219 0.000 1.464 169 F HN 0.401 nan 8.300 nan 0.000 0.501 170 P HA -0.115 nan 4.420 nan 0.000 0.222 170 P C 0.889 178.169 177.300 -0.034 0.000 1.147 170 P CA 1.042 64.122 63.100 -0.032 0.000 0.790 170 P CB 0.399 32.066 31.700 -0.055 0.000 0.780 171 S N -0.682 114.989 115.700 -0.049 0.000 2.556 171 S HA 0.221 4.691 4.470 -0.000 0.000 0.216 171 S C 0.907 175.443 174.600 -0.106 0.000 0.970 171 S CA -0.098 58.060 58.200 -0.070 0.000 0.912 171 S CB -0.127 63.022 63.200 -0.085 0.000 0.790 171 S HN 0.139 nan 8.310 nan 0.000 0.504 172 I N 1.805 122.311 120.570 -0.106 0.000 2.382 172 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 172 I C 0.159 176.234 176.117 -0.070 0.000 1.002 172 I CA -0.499 60.703 61.300 -0.163 0.000 1.135 172 I CB 1.728 39.535 38.000 -0.323 0.000 1.288 172 I HN -0.045 nan 8.210 nan 0.000 0.448 173 D N 3.807 124.184 120.400 -0.039 0.000 2.084 173 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 173 D C 0.609 176.901 176.300 -0.013 0.000 0.990 173 D CA 1.843 55.834 54.000 -0.015 0.000 0.826 173 D CB 0.135 40.935 40.800 -0.001 0.000 0.971 173 D HN 0.451 nan 8.370 nan 0.000 0.453 174 N N -0.434 118.259 118.700 -0.011 0.000 2.549 174 N HA 0.171 4.911 4.740 -0.000 0.000 0.281 174 N C -2.334 173.167 175.510 -0.014 0.000 1.084 174 N CA -1.525 51.519 53.050 -0.010 0.000 0.862 174 N CB 2.279 40.768 38.487 0.003 0.000 1.333 174 N HN -0.359 nan 8.380 nan 0.000 0.523 175 P HA -0.167 nan 4.420 nan 0.000 0.216 175 P C 0.867 178.149 177.300 -0.030 0.000 1.154 175 P CA 1.584 64.626 63.100 -0.098 0.000 0.865 175 P CB 0.274 31.884 31.700 -0.150 0.000 0.789 176 T N -1.269 113.272 114.554 -0.021 0.000 2.746 176 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 176 T C 2.069 176.767 174.700 -0.004 0.000 1.039 176 T CA 2.283 64.376 62.100 -0.011 0.000 1.142 176 T CB -0.791 68.073 68.868 -0.008 0.000 0.866 176 T HN 0.229 nan 8.240 nan 0.000 0.444 177 K N 0.967 121.372 120.400 0.010 0.000 2.025 177 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 177 K C 1.862 178.463 176.600 0.002 0.000 1.049 177 K CA 1.425 57.717 56.287 0.009 0.000 0.933 177 K CB -1.396 31.118 32.500 0.022 0.000 0.714 177 K HN 0.430 nan 8.250 nan 0.000 0.438 178 F N 1.520 121.401 119.950 -0.114 0.000 2.171 178 F HA -0.039 4.488 4.527 0.000 0.000 0.300 178 F C 2.418 178.132 175.800 -0.143 0.000 1.090 178 F CA 2.028 59.930 58.000 -0.165 0.000 1.293 178 F CB 0.069 38.926 39.000 -0.237 0.000 1.013 178 F HN 0.217 nan 8.300 nan 0.000 0.486 179 K N -0.000 120.363 120.400 -0.061 0.000 2.057 179 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 179 K C 2.052 178.603 176.600 -0.082 0.000 1.049 179 K CA 1.883 58.122 56.287 -0.079 0.000 0.931 179 K CB -0.169 32.315 32.500 -0.027 0.000 0.714 179 K HN 0.419 nan 8.250 nan 0.000 0.440 180 Q N 0.229 119.980 119.800 -0.082 0.000 2.119 180 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 180 Q C 2.088 178.022 176.000 -0.110 0.000 0.972 180 Q CA 1.065 56.830 55.803 -0.064 0.000 0.847 180 Q CB -0.060 28.651 28.738 -0.044 0.000 0.903 180 Q HN 0.232 nan 8.270 nan 0.000 0.433 181 L N -0.540 120.556 121.223 -0.211 0.000 2.044 181 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 181 L C 2.100 178.793 176.870 -0.295 0.000 1.075 181 L CA 1.693 56.377 54.840 -0.260 0.000 0.747 181 L CB -0.682 41.152 42.059 -0.375 0.000 0.903 181 L HN 0.154 nan 8.230 nan 0.000 0.435 182 Y N 0.377 120.308 120.300 -0.616 0.000 2.165 182 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 182 Y C 2.708 178.514 175.900 -0.156 0.000 1.155 182 Y CA 1.977 59.797 58.100 -0.466 0.000 1.164 182 Y CB -0.064 38.082 38.460 -0.524 0.000 0.978 182 Y HN 0.149 nan 8.280 nan 0.000 0.513 183 R N -0.313 120.204 120.500 0.028 0.000 2.081 183 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 183 R C 2.529 178.800 176.300 -0.049 0.000 1.131 183 R CA 1.149 57.267 56.100 0.030 0.000 0.960 183 R CB -0.660 29.672 30.300 0.055 0.000 0.856 183 R HN 0.427 nan 8.270 nan 0.000 0.436 184 A N 1.289 124.069 122.820 -0.067 0.000 1.883 184 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 184 A C 2.019 179.557 177.584 -0.077 0.000 1.186 184 A CA 1.249 53.249 52.037 -0.062 0.000 0.624 184 A CB -0.285 18.681 19.000 -0.056 0.000 0.822 184 A HN 0.106 nan 8.150 nan 0.000 0.444 185 R N -0.798 119.638 120.500 -0.107 0.000 2.115 185 R HA 0.039 4.379 4.340 -0.000 0.000 0.230 185 R C 2.068 178.274 176.300 -0.156 0.000 1.111 185 R CA 1.271 57.305 56.100 -0.110 0.000 0.976 185 R CB -0.778 29.482 30.300 -0.066 0.000 0.870 185 R HN 0.645 nan 8.270 nan 0.000 0.445 186 M N 0.856 120.334 119.600 -0.205 0.000 2.159 186 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 186 M C 0.981 177.225 176.300 -0.094 0.000 1.063 186 M CA 1.333 56.532 55.300 -0.170 0.000 1.110 186 M CB -0.249 32.279 32.600 -0.121 0.000 1.374 186 M HN 0.008 nan 8.290 nan 0.000 0.411 187 N N -0.145 118.510 118.700 -0.075 0.000 2.521 187 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 187 N C 1.479 176.961 175.510 -0.048 0.000 1.146 187 N CA 1.342 54.360 53.050 -0.053 0.000 0.893 187 N CB -0.324 38.137 38.487 -0.043 0.000 0.975 187 N HN 0.483 nan 8.380 nan 0.000 0.451 188 T N -2.707 111.813 114.554 -0.056 0.000 3.060 188 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 188 T C 0.852 175.527 174.700 -0.042 0.000 1.079 188 T CA -0.241 61.832 62.100 -0.046 0.000 1.013 188 T CB 0.082 68.921 68.868 -0.048 0.000 0.975 188 T HN -0.040 nan 8.240 nan 0.000 0.518 189 L N 2.303 123.497 121.223 -0.048 0.000 2.485 189 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 189 L C 1.080 177.940 176.870 -0.017 0.000 1.207 189 L CA -0.085 54.736 54.840 -0.033 0.000 0.855 189 L CB -0.091 41.951 42.059 -0.028 0.000 1.114 189 L HN 0.434 nan 8.230 nan 0.000 0.485 190 E N 4.067 124.263 120.200 -0.007 0.000 2.406 190 E HA 0.220 4.570 4.350 -0.000 0.000 0.258 190 E C -0.503 176.100 176.600 0.004 0.000 1.043 190 E CA -0.195 56.205 56.400 -0.001 0.000 0.929 190 E CB 0.688 30.391 29.700 0.005 0.000 0.969 190 E HN 0.438 nan 8.360 nan 0.000 0.462 191 M N 2.569 122.169 119.600 -0.000 0.000 2.456 191 M HA 0.588 5.068 4.480 -0.000 0.000 0.324 191 M C -0.152 176.151 176.300 0.006 0.000 1.124 191 M CA -0.461 54.840 55.300 0.002 0.000 0.959 191 M CB 2.558 35.151 32.600 -0.010 0.000 1.692 191 M HN 0.629 nan 8.290 nan 0.000 0.444 192 T N 1.129 115.691 114.554 0.014 0.000 2.883 192 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 192 T C -2.589 172.131 174.700 0.033 0.000 1.117 192 T CA -1.618 60.495 62.100 0.021 0.000 1.006 192 T CB 1.376 70.260 68.868 0.026 0.000 1.191 192 T HN 0.402 nan 8.240 nan 0.000 0.508 193 P HA -0.162 nan 4.420 nan 0.000 0.216 193 P C 1.594 178.983 177.300 0.148 0.000 1.153 193 P CA 0.994 64.149 63.100 0.092 0.000 0.858 193 P CB 0.150 31.913 31.700 0.104 0.000 0.789 194 E N 0.014 120.273 120.200 0.097 0.000 2.033 194 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 194 E C 1.870 178.523 176.600 0.088 0.000 1.011 194 E CA 1.752 58.200 56.400 0.081 0.000 0.815 194 E CB -0.710 29.016 29.700 0.044 0.000 0.755 194 E HN 0.001 nan 8.360 nan 0.000 0.451 195 V N 1.524 121.477 119.914 0.064 0.000 2.358 195 V HA -0.212 3.907 4.120 -0.000 0.000 0.246 195 V C 2.725 178.849 176.094 0.049 0.000 1.047 195 V CA 2.067 64.400 62.300 0.056 0.000 1.035 195 V CB -0.571 31.279 31.823 0.046 0.000 0.658 195 V HN 0.256 nan 8.190 nan 0.000 0.452 196 K N -1.034 119.385 120.400 0.031 0.000 2.063 196 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 196 K C 2.341 178.929 176.600 -0.020 0.000 1.048 196 K CA 1.564 57.841 56.287 -0.017 0.000 0.928 196 K CB -0.235 32.230 32.500 -0.058 0.000 0.713 196 K HN 0.506 nan 8.250 nan 0.000 0.442 197 H N 0.533 119.593 119.070 -0.016 0.000 2.290 197 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 197 H C 2.202 177.519 175.328 -0.020 0.000 1.087 197 H CA 1.777 57.814 56.048 -0.019 0.000 1.291 197 H CB 0.189 29.943 29.762 -0.015 0.000 1.369 197 H HN 0.215 nan 8.280 nan 0.000 0.492 198 R N -0.150 120.428 120.500 0.129 0.000 2.115 198 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 198 R C 2.507 178.826 176.300 0.033 0.000 1.100 198 R CA 0.873 57.008 56.100 0.059 0.000 0.980 198 R CB -0.202 30.119 30.300 0.035 0.000 0.875 198 R HN 0.082 nan 8.270 nan 0.000 0.445 199 V N 1.338 121.271 119.914 0.031 0.000 2.343 199 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 199 V C 2.651 178.739 176.094 -0.010 0.000 1.051 199 V CA 2.405 64.716 62.300 0.018 0.000 1.036 199 V CB -0.712 31.121 31.823 0.016 0.000 0.654 199 V HN 0.552 nan 8.190 nan 0.000 0.451 200 T N -2.591 111.947 114.554 -0.027 0.000 2.867 200 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 200 T C 1.718 176.408 174.700 -0.016 0.000 1.057 200 T CA 1.198 63.271 62.100 -0.046 0.000 1.136 200 T CB -0.248 68.575 68.868 -0.074 0.000 0.874 200 T HN 0.398 nan 8.240 nan 0.000 0.466 201 E N 1.163 121.365 120.200 0.004 0.000 2.072 201 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 201 E C 2.218 178.813 176.600 -0.010 0.000 0.985 201 E CA 1.242 57.645 56.400 0.005 0.000 0.801 201 E CB -0.311 29.399 29.700 0.018 0.000 0.750 201 E HN 0.636 nan 8.360 nan 0.000 0.452 202 E N 0.889 121.078 120.200 -0.018 0.000 2.150 202 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 202 E C 1.792 178.329 176.600 -0.105 0.000 0.985 202 E CA 1.099 57.468 56.400 -0.050 0.000 0.814 202 E CB -0.154 29.531 29.700 -0.025 0.000 0.752 202 E HN 0.187 nan 8.360 nan 0.000 0.466 203 A N 0.813 123.613 122.820 -0.032 0.000 1.933 203 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 203 A C 1.999 179.684 177.584 0.169 0.000 1.175 203 A CA 1.657 53.737 52.037 0.073 0.000 0.628 203 A CB -0.358 18.726 19.000 0.141 0.000 0.814 203 A HN 0.192 nan 8.150 nan 0.000 0.444 204 K N -0.907 119.539 120.400 0.077 0.000 2.097 204 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 204 K C 2.002 178.639 176.600 0.062 0.000 1.050 204 K CA 1.615 57.942 56.287 0.067 0.000 0.938 204 K CB -0.337 32.164 32.500 0.001 0.000 0.718 204 K HN 0.437 nan 8.250 nan 0.000 0.442 205 T N 1.107 115.658 114.554 -0.006 0.000 2.777 205 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 205 T C 1.990 176.615 174.700 -0.125 0.000 1.040 205 T CA 1.258 63.324 62.100 -0.057 0.000 1.141 205 T CB -0.181 68.651 68.868 -0.061 0.000 0.868 205 T HN 0.314 nan 8.240 nan 0.000 0.444 206 A N 0.843 123.564 122.820 -0.165 0.000 1.908 206 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 206 A C 1.972 179.403 177.584 -0.255 0.000 1.181 206 A CA 1.373 53.238 52.037 -0.286 0.000 0.627 206 A CB -1.036 17.744 19.000 -0.366 0.000 0.818 206 A HN 0.456 nan 8.150 nan 0.000 0.445 207 F N -0.764 119.094 119.950 -0.154 0.000 2.134 207 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 207 F C 2.082 177.794 175.800 -0.147 0.000 1.097 207 F CA 1.593 59.533 58.000 -0.100 0.000 1.264 207 F CB -0.384 38.605 39.000 -0.019 0.000 1.001 207 F HN 0.269 nan 8.300 nan 0.000 0.479 208 L N -0.025 121.220 121.223 0.035 0.000 2.083 208 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 208 L C 2.009 178.773 176.870 -0.177 0.000 1.083 208 L CA 1.670 56.485 54.840 -0.043 0.000 0.752 208 L CB -0.787 41.250 42.059 -0.037 0.000 0.899 208 L HN 0.125 nan 8.230 nan 0.000 0.433 209 L N -0.496 120.522 121.223 -0.342 0.000 2.083 209 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 209 L C 2.360 178.928 176.870 -0.502 0.000 1.083 209 L CA 1.242 55.758 54.840 -0.540 0.000 0.752 209 L CB -0.745 40.683 42.059 -1.053 0.000 0.899 209 L HN 0.430 nan 8.230 nan 0.000 0.433 210 N N 0.222 118.626 118.700 -0.494 0.000 2.171 210 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 210 N C 1.958 176.992 175.510 -0.794 0.000 1.021 210 N CA 1.288 53.980 53.050 -0.597 0.000 0.854 210 N CB 0.016 38.227 38.487 -0.461 0.000 0.994 210 N HN 0.333 nan 8.380 nan 0.000 0.426 211 I N 1.836 122.221 120.570 -0.309 0.000 2.226 211 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 211 I C 2.046 178.115 176.117 -0.080 0.000 1.100 211 I CA 1.201 62.471 61.300 -0.051 0.000 1.374 211 I CB -0.254 37.791 38.000 0.075 0.000 1.057 211 I HN 0.125 nan 8.210 nan 0.000 0.413 212 E N 0.525 120.652 120.200 -0.121 0.000 2.153 212 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 212 E C 2.104 178.648 176.600 -0.093 0.000 0.988 212 E CA 1.107 57.466 56.400 -0.068 0.000 0.811 212 E CB -0.138 29.534 29.700 -0.047 0.000 0.746 212 E HN 0.326 nan 8.360 nan 0.000 0.466 213 L N 0.333 121.426 121.223 -0.218 0.000 2.027 213 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 213 L C 1.919 178.704 176.870 -0.141 0.000 1.074 213 L CA 1.647 56.362 54.840 -0.208 0.000 0.745 213 L CB -0.418 41.455 42.059 -0.309 0.000 0.898 213 L HN -0.026 nan 8.230 nan 0.000 0.433 214 F N 0.607 120.511 119.950 -0.076 0.000 2.171 214 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 214 F C 2.494 178.272 175.800 -0.037 0.000 1.090 214 F CA 1.380 59.312 58.000 -0.113 0.000 1.293 214 F CB -1.185 37.836 39.000 0.034 0.000 1.013 214 F HN 0.250 nan 8.300 nan 0.000 0.486 215 E N -0.100 120.206 120.200 0.177 0.000 2.110 215 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 215 E C 2.155 178.802 176.600 0.078 0.000 0.988 215 E CA 1.203 57.680 56.400 0.128 0.000 0.804 215 E CB -0.305 29.449 29.700 0.090 0.000 0.745 215 E HN 0.520 nan 8.360 nan 0.000 0.458 216 E N 1.155 121.376 120.200 0.034 0.000 2.047 216 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 216 E C 2.197 178.803 176.600 0.010 0.000 0.987 216 E CA 0.645 57.053 56.400 0.013 0.000 0.799 216 E CB 0.020 29.713 29.700 -0.011 0.000 0.752 216 E HN 0.213 nan 8.360 nan 0.000 0.449 217 L N 0.647 121.851 121.223 -0.031 0.000 2.083 217 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 217 L C 2.853 179.744 176.870 0.034 0.000 1.083 217 L CA 1.309 56.105 54.840 -0.073 0.000 0.752 217 L CB -0.516 41.352 42.059 -0.318 0.000 0.899 217 L HN 0.234 nan 8.230 nan 0.000 0.433 218 Q N 0.511 120.376 119.800 0.109 0.000 2.124 218 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 218 Q C 2.170 178.253 176.000 0.138 0.000 0.977 218 Q CA 2.037 57.974 55.803 0.223 0.000 0.850 218 Q CB -0.207 28.683 28.738 0.253 0.000 0.901 218 Q HN 0.430 nan 8.270 nan 0.000 0.429 219 A N -0.099 122.777 122.820 0.094 0.000 1.930 219 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 219 A C 2.051 179.672 177.584 0.062 0.000 1.175 219 A CA 1.205 53.284 52.037 0.069 0.000 0.627 219 A CB -0.605 18.426 19.000 0.051 0.000 0.815 219 A HN 0.450 nan 8.150 nan 0.000 0.443 220 L N -0.761 120.498 121.223 0.060 0.000 2.156 220 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 220 L C 2.369 179.282 176.870 0.073 0.000 1.095 220 L CA 0.692 55.566 54.840 0.057 0.000 0.770 220 L CB -0.368 41.721 42.059 0.049 0.000 0.914 220 L HN 0.368 nan 8.230 nan 0.000 0.439 221 L N -0.929 120.353 121.223 0.098 0.000 2.162 221 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 221 L C 1.638 178.559 176.870 0.086 0.000 1.086 221 L CA 0.570 55.475 54.840 0.109 0.000 0.778 221 L CB -0.604 41.555 42.059 0.167 0.000 0.928 221 L HN 0.381 nan 8.230 nan 0.000 0.446 222 T N 0.000 114.604 114.554 0.083 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 222 T CA 0.000 62.139 62.100 0.064 0.000 1.349 222 T CB 0.000 68.907 68.868 0.066 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658