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 2xhk_1_B DATA FIRST_RESID 3 DATA SEQUENCE ANENSLLTMF RELGXXXLPL QIEQFERGKT IFFPGDPAER VYLLVKGAVK DATA SEQUENCE LSRVYESGEE ITVALLRENS VFGVLSLLTG QRSDRFYHAV AFTPVQLFSV DATA SEQUENCE PIEFMQKALI ERPELANVML QGLSSRILQT EMMIETLAHR DMGSRLVSFL DATA SEQUENCE LILCRDFGIP SPDGITIDLK LSHQAIAEAI GSTRVTVTRL LGDLRESKLI DATA SEQUENCE AIHKKRITVF NPVALSQQFS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.022 0.000 1.274 3 A CA 0.000 52.045 52.037 0.014 0.000 0.836 3 A CB 0.000 19.004 19.000 0.007 0.000 0.831 4 N N -0.539 118.175 118.700 0.023 0.000 2.381 4 N HA 0.003 4.748 4.740 0.008 0.000 0.182 4 N C 1.509 177.046 175.510 0.046 0.000 1.025 4 N CA 2.689 55.760 53.050 0.035 0.000 0.888 4 N CB -0.120 38.389 38.487 0.036 0.000 0.965 4 N HN 0.817 nan 8.380 nan 0.000 0.438 5 E N 0.911 121.132 120.200 0.035 0.000 2.033 5 E HA -0.260 4.095 4.350 0.008 0.000 0.199 5 E C 1.888 178.522 176.600 0.056 0.000 1.011 5 E CA 1.799 58.223 56.400 0.040 0.000 0.815 5 E CB -1.308 28.404 29.700 0.020 0.000 0.755 5 E HN 0.481 nan 8.360 nan 0.000 0.451 6 N N 0.372 119.101 118.700 0.048 0.000 2.060 6 N HA -0.125 4.620 4.740 0.008 0.000 0.195 6 N C 2.176 177.727 175.510 0.068 0.000 1.028 6 N CA 1.805 54.888 53.050 0.056 0.000 0.861 6 N CB -0.592 37.920 38.487 0.041 0.000 1.029 6 N HN 0.424 nan 8.380 nan 0.000 0.428 7 S N 0.500 116.237 115.700 0.062 0.000 2.383 7 S HA 0.039 4.514 4.470 0.008 0.000 0.227 7 S C 2.064 176.725 174.600 0.101 0.000 1.026 7 S CA 0.485 58.725 58.200 0.067 0.000 0.981 7 S CB -0.160 63.071 63.200 0.052 0.000 0.818 7 S HN 0.245 nan 8.310 nan 0.000 0.472 8 L N 0.939 122.237 121.223 0.125 0.000 2.046 8 L HA -0.102 4.243 4.340 0.008 0.000 0.208 8 L C 2.309 179.332 176.870 0.256 0.000 1.077 8 L CA 1.023 55.987 54.840 0.206 0.000 0.747 8 L CB -0.457 41.701 42.059 0.166 0.000 0.896 8 L HN 0.304 nan 8.230 nan 0.000 0.432 9 L N -0.805 120.528 121.223 0.184 0.000 1.970 9 L HA -0.278 4.067 4.340 0.008 0.000 0.212 9 L C 2.644 179.620 176.870 0.175 0.000 1.071 9 L CA 2.003 56.972 54.840 0.214 0.000 0.751 9 L CB -0.702 41.459 42.059 0.171 0.000 0.889 9 L HN 0.320 nan 8.230 nan 0.000 0.432 10 T N -0.321 114.304 114.554 0.117 0.000 2.652 10 T HA -0.332 4.023 4.350 0.008 0.000 0.267 10 T C 1.762 176.485 174.700 0.039 0.000 1.039 10 T CA 1.967 64.106 62.100 0.066 0.000 1.153 10 T CB -0.323 68.575 68.868 0.050 0.000 0.863 10 T HN 0.335 nan 8.240 nan 0.000 0.428 11 M N -0.001 119.635 119.600 0.060 0.000 2.073 11 M HA -0.162 4.323 4.480 0.008 0.000 0.258 11 M C 2.002 178.269 176.300 -0.055 0.000 1.070 11 M CA 2.010 57.311 55.300 0.002 0.000 1.103 11 M CB -0.434 32.176 32.600 0.016 0.000 1.321 11 M HN 0.232 nan 8.290 nan 0.000 0.405 12 F N 0.132 120.022 119.950 -0.100 0.000 2.134 12 F HA -0.164 4.369 4.527 0.009 0.000 0.299 12 F C 2.752 178.244 175.800 -0.513 0.000 1.097 12 F CA 1.863 59.733 58.000 -0.216 0.000 1.264 12 F CB -0.464 38.469 39.000 -0.112 0.000 1.001 12 F HN 0.174 nan 8.300 nan 0.000 0.479 13 R N 0.589 120.873 120.500 -0.360 0.000 2.091 13 R HA -0.175 4.170 4.340 0.008 0.000 0.238 13 R C 1.137 177.283 176.300 -0.256 0.000 1.136 13 R CA 1.786 57.587 56.100 -0.499 0.000 0.959 13 R CB -0.271 29.948 30.300 -0.135 0.000 0.856 13 R HN 0.339 nan 8.270 nan 0.000 0.437 14 E N 0.229 120.347 120.200 -0.137 0.000 2.368 14 E HA 0.025 4.380 4.350 0.008 0.000 0.188 14 E C -0.166 176.400 176.600 -0.057 0.000 1.061 14 E CA -0.147 56.208 56.400 -0.074 0.000 0.933 14 E CB 0.330 30.005 29.700 -0.042 0.000 1.091 14 E HN 0.311 nan 8.360 nan 0.000 0.458 15 L N 1.802 122.975 121.223 -0.085 0.000 2.796 15 L HA 0.214 4.559 4.340 0.008 0.000 0.235 15 L C 0.877 177.818 176.870 0.118 0.000 1.344 15 L CA -0.678 54.192 54.840 0.049 0.000 1.245 15 L CB -0.055 41.974 42.059 -0.050 0.000 1.556 15 L HN 0.123 nan 8.230 nan 0.000 0.423 21 P HA 0.389 nan 4.420 nan 0.000 0.262 21 P C 0.136 177.430 177.300 -0.010 0.000 1.182 21 P CA -0.003 63.092 63.100 -0.010 0.000 0.761 21 P CB 0.886 32.592 31.700 0.008 0.000 0.795 22 L N 3.147 124.346 121.223 -0.041 0.000 2.453 22 L HA 0.094 4.439 4.340 0.008 0.000 0.272 22 L C 0.574 177.533 176.870 0.148 0.000 1.182 22 L CA 0.514 55.345 54.840 -0.016 0.000 0.858 22 L CB 0.232 42.215 42.059 -0.128 0.000 1.120 22 L HN 0.369 nan 8.230 nan 0.000 0.474 23 Q N 3.858 123.778 119.800 0.199 0.000 2.271 23 Q HA 0.347 4.692 4.340 0.008 0.000 0.258 23 Q C -0.490 175.698 176.000 0.313 0.000 0.936 23 Q CA -0.848 55.096 55.803 0.236 0.000 0.909 23 Q CB 0.998 29.803 28.738 0.112 0.000 1.253 23 Q HN 0.499 nan 8.270 nan 0.000 0.440 24 I N 3.479 124.181 120.570 0.220 0.000 2.880 24 I HA -0.125 4.050 4.170 0.008 0.000 0.296 24 I C 0.173 176.289 176.117 -0.002 0.000 1.220 24 I CA 1.109 62.361 61.300 -0.078 0.000 1.435 24 I CB 0.194 38.091 38.000 -0.171 0.000 1.339 24 I HN 0.759 nan 8.210 nan 0.000 0.583 25 E N 5.799 126.003 120.200 0.007 0.000 2.183 25 E HA 0.356 4.711 4.350 0.008 0.000 0.271 25 E C -0.781 175.814 176.600 -0.007 0.000 0.919 25 E CA -0.837 55.565 56.400 0.003 0.000 0.781 25 E CB 1.711 31.466 29.700 0.092 0.000 1.140 25 E HN 0.388 nan 8.360 nan 0.000 0.402 26 Q N 1.879 121.595 119.800 -0.140 0.000 2.230 26 Q HA 0.451 4.796 4.340 0.008 0.000 0.253 26 Q C -0.947 174.869 176.000 -0.305 0.000 0.919 26 Q CA -0.227 55.517 55.803 -0.099 0.000 0.908 26 Q CB 1.377 30.059 28.738 -0.094 0.000 1.245 26 Q HN 0.455 nan 8.270 nan 0.000 0.437 27 F N 0.536 120.471 119.950 -0.026 0.000 2.539 27 F HA 0.253 4.785 4.527 0.008 0.000 0.318 27 F C 0.519 176.292 175.800 -0.044 0.000 1.135 27 F CA -0.819 57.163 58.000 -0.031 0.000 0.915 27 F CB 1.702 40.677 39.000 -0.042 0.000 1.176 27 F HN 0.370 nan 8.300 nan 0.000 0.440 28 E N 1.827 122.081 120.200 0.089 0.000 2.408 28 E HA 0.116 4.471 4.350 0.008 0.000 0.259 28 E C 0.105 176.724 176.600 0.032 0.000 1.110 28 E CA -0.563 55.859 56.400 0.037 0.000 0.929 28 E CB 0.742 30.447 29.700 0.009 0.000 0.971 28 E HN 0.457 nan 8.360 nan 0.000 0.438 29 R N 0.478 120.965 120.500 -0.021 0.000 2.585 29 R HA 0.003 4.348 4.340 0.008 0.000 0.275 29 R C 0.887 177.145 176.300 -0.069 0.000 1.018 29 R CA 1.280 57.337 56.100 -0.071 0.000 1.072 29 R CB -0.093 30.140 30.300 -0.112 0.000 0.953 29 R HN 0.801 nan 8.270 nan 0.000 0.419 30 G N 2.813 111.556 108.800 -0.095 0.000 2.234 30 G HA2 -0.249 3.716 3.960 0.008 0.000 0.260 30 G HA3 -0.249 3.716 3.960 0.008 0.000 0.260 30 G C -0.228 174.655 174.900 -0.028 0.000 0.987 30 G CA 0.138 45.196 45.100 -0.071 0.000 0.625 30 G HN 0.496 nan 8.290 nan 0.000 0.532 31 K N 1.653 122.057 120.400 0.006 0.000 2.326 31 K HA 0.461 4.786 4.320 0.008 0.000 0.275 31 K C 0.474 177.059 176.600 -0.025 0.000 1.018 31 K CA 0.067 56.392 56.287 0.064 0.000 0.962 31 K CB 0.694 33.310 32.500 0.194 0.000 0.953 31 K HN 0.180 nan 8.250 nan 0.000 0.475 32 T N 3.473 117.992 114.554 -0.058 0.000 2.832 32 T HA 0.250 4.605 4.350 0.008 0.000 0.296 32 T C 1.837 176.384 174.700 -0.255 0.000 0.968 32 T CA -0.273 61.652 62.100 -0.293 0.000 1.107 32 T CB 0.489 68.971 68.868 -0.642 0.000 0.916 32 T HN 0.374 nan 8.240 nan 0.000 0.517 33 I N 1.860 122.132 120.570 -0.497 0.000 2.628 33 I HA 0.193 4.368 4.170 0.008 0.000 0.255 33 I C 0.059 176.071 176.117 -0.174 0.000 1.119 33 I CA 0.541 61.510 61.300 -0.552 0.000 1.448 33 I CB 0.259 37.719 38.000 -0.900 0.000 1.133 33 I HN 0.596 nan 8.210 nan 0.000 0.438 34 F N -1.362 118.470 119.950 -0.197 0.000 2.608 34 F HA 0.610 5.141 4.527 0.007 0.000 0.309 34 F C -1.299 174.468 175.800 -0.054 0.000 1.103 34 F CA -1.920 56.050 58.000 -0.050 0.000 0.954 34 F CB 0.304 39.329 39.000 0.041 0.000 1.267 34 F HN -0.325 nan 8.300 nan 0.000 0.444 35 F N 1.855 122.029 119.950 0.374 0.000 2.399 35 F HA 0.692 5.223 4.527 0.006 0.000 0.328 35 F C -2.098 173.843 175.800 0.235 0.000 1.084 35 F CA -2.511 55.629 58.000 0.234 0.000 1.053 35 F CB 1.165 40.212 39.000 0.078 0.000 1.209 35 F HN 0.266 nan 8.300 nan 0.000 0.502 36 P HA 0.098 nan 4.420 nan 0.000 0.263 36 P C 0.608 178.018 177.300 0.183 0.000 1.175 36 P CA 1.334 64.580 63.100 0.242 0.000 0.761 36 P CB 0.362 32.180 31.700 0.197 0.000 0.794 37 G N 1.556 110.430 108.800 0.123 0.000 2.225 37 G HA2 -0.202 3.763 3.960 0.008 0.000 0.254 37 G HA3 -0.202 3.763 3.960 0.008 0.000 0.254 37 G C -0.067 174.883 174.900 0.082 0.000 0.988 37 G CA -0.171 44.980 45.100 0.085 0.000 0.625 37 G HN 0.516 nan 8.290 nan 0.000 0.527 38 D N 2.250 122.722 120.400 0.120 0.000 2.372 38 D HA 0.474 5.119 4.640 0.008 0.000 0.243 38 D C -2.034 174.284 176.300 0.030 0.000 1.121 38 D CA -1.148 52.916 54.000 0.108 0.000 0.898 38 D CB 0.780 41.691 40.800 0.185 0.000 1.202 38 D HN 0.111 nan 8.370 nan 0.000 0.428 39 P HA 0.116 nan 4.420 nan 0.000 0.268 39 P C -0.865 176.406 177.300 -0.049 0.000 1.205 39 P CA -0.153 62.943 63.100 -0.006 0.000 0.771 39 P CB 0.529 32.236 31.700 0.010 0.000 0.858 40 A N 2.840 125.612 122.820 -0.080 0.000 3.015 40 A HA 0.173 4.498 4.320 0.008 0.000 0.293 40 A C 0.912 178.444 177.584 -0.086 0.000 1.572 40 A CA -0.122 51.834 52.037 -0.134 0.000 1.274 40 A CB -0.976 17.931 19.000 -0.154 0.000 1.156 40 A HN 0.671 nan 8.150 nan 0.000 0.562 41 E N 0.849 121.008 120.200 -0.067 0.000 2.498 41 E HA 0.171 4.526 4.350 0.008 0.000 0.203 41 E C 0.361 176.911 176.600 -0.083 0.000 1.013 41 E CA -0.185 56.184 56.400 -0.052 0.000 0.927 41 E CB 0.389 30.075 29.700 -0.023 0.000 1.012 41 E HN 0.574 nan 8.360 nan 0.000 0.482 42 R N 0.521 120.937 120.500 -0.140 0.000 2.795 42 R HA 0.544 4.889 4.340 0.008 0.000 0.275 42 R C -1.020 175.084 176.300 -0.326 0.000 0.981 42 R CA -1.030 54.900 56.100 -0.284 0.000 0.917 42 R CB 2.480 32.467 30.300 -0.521 0.000 1.202 42 R HN -0.067 nan 8.270 nan 0.000 0.469 43 V N 1.014 120.757 119.914 -0.285 0.000 2.713 43 V HA 0.529 4.654 4.120 0.008 0.000 0.307 43 V C -0.863 175.042 176.094 -0.315 0.000 1.052 43 V CA -0.867 61.339 62.300 -0.157 0.000 0.967 43 V CB 0.926 32.797 31.823 0.080 0.000 1.019 43 V HN 0.574 nan 8.190 nan 0.000 0.459 44 Y N 2.247 122.419 120.300 -0.213 0.000 2.536 44 Y HA 0.760 5.316 4.550 0.009 0.000 0.347 44 Y C -0.536 175.081 175.900 -0.473 0.000 1.000 44 Y CA -1.002 56.839 58.100 -0.432 0.000 1.051 44 Y CB 2.079 39.825 38.460 -1.190 0.000 1.259 44 Y HN 0.545 nan 8.280 nan 0.000 0.468 45 L N 3.561 124.595 121.223 -0.314 0.000 2.372 45 L HA 0.541 4.886 4.340 0.008 0.000 0.274 45 L C -1.574 175.288 176.870 -0.013 0.000 0.988 45 L CA -0.804 53.801 54.840 -0.391 0.000 0.833 45 L CB 1.166 42.559 42.059 -1.110 0.000 1.236 45 L HN 0.617 nan 8.230 nan 0.000 0.410 46 L N 6.059 127.386 121.223 0.172 0.000 2.418 46 L HA 0.286 4.631 4.340 0.008 0.000 0.274 46 L C 0.294 177.180 176.870 0.027 0.000 1.135 46 L CA 0.625 55.554 54.840 0.149 0.000 0.870 46 L CB 1.233 43.362 42.059 0.117 0.000 1.154 46 L HN 0.635 nan 8.230 nan 0.000 0.462 47 V N 3.589 123.488 119.914 -0.025 0.000 2.627 47 V HA 0.264 4.389 4.120 0.008 0.000 0.239 47 V C 0.648 176.728 176.094 -0.022 0.000 1.077 47 V CA 0.641 62.911 62.300 -0.050 0.000 1.103 47 V CB -0.302 31.415 31.823 -0.177 0.000 0.802 47 V HN 0.647 nan 8.190 nan 0.000 0.482 48 K N -0.051 120.336 120.400 -0.021 0.000 2.422 48 K HA 0.623 4.948 4.320 0.008 0.000 0.251 48 K C 0.033 176.642 176.600 0.016 0.000 0.933 48 K CA 0.544 56.832 56.287 0.003 0.000 0.798 48 K CB 1.955 34.452 32.500 -0.007 0.000 1.238 48 K HN 0.429 nan 8.250 nan 0.000 0.428 49 G N 0.865 109.691 108.800 0.042 0.000 2.548 49 G HA2 0.139 4.104 3.960 0.008 0.000 0.208 49 G HA3 0.139 4.104 3.960 0.008 0.000 0.208 49 G C -1.456 173.491 174.900 0.079 0.000 1.308 49 G CA -0.403 44.722 45.100 0.042 0.000 0.924 49 G HN 0.813 nan 8.290 nan 0.000 0.540 50 A N -1.445 121.387 122.820 0.019 0.000 2.393 50 A HA 0.830 5.155 4.320 0.008 0.000 0.306 50 A C -0.565 176.953 177.584 -0.110 0.000 1.050 50 A CA -0.040 51.996 52.037 -0.002 0.000 0.724 50 A CB 2.188 21.089 19.000 -0.165 0.000 1.248 50 A HN 1.901 nan 8.150 nan 0.000 0.424 51 V N 2.447 122.215 119.914 -0.244 0.000 2.417 51 V HA 0.398 4.522 4.120 0.008 0.000 0.291 51 V C 0.162 176.003 176.094 -0.421 0.000 1.024 51 V CA -0.615 61.436 62.300 -0.415 0.000 0.861 51 V CB 1.658 33.028 31.823 -0.755 0.000 0.985 51 V HN 0.886 nan 8.190 nan 0.000 0.436 52 K N 5.414 125.586 120.400 -0.381 0.000 2.234 52 K HA 0.566 4.891 4.320 0.008 0.000 0.277 52 K C -1.062 175.282 176.600 -0.426 0.000 1.038 52 K CA -0.481 55.573 56.287 -0.388 0.000 0.888 52 K CB 0.695 33.020 32.500 -0.290 0.000 1.091 52 K HN 0.603 nan 8.250 nan 0.000 0.467 53 L N 3.825 124.819 121.223 -0.382 0.000 2.289 53 L HA 0.379 4.724 4.340 0.008 0.000 0.285 53 L C -0.152 176.515 176.870 -0.337 0.000 1.049 53 L CA -0.495 54.137 54.840 -0.347 0.000 0.804 53 L CB 1.573 43.454 42.059 -0.297 0.000 1.195 53 L HN 0.801 nan 8.230 nan 0.000 0.428 54 S N 2.098 117.634 115.700 -0.273 0.000 2.579 54 S HA 0.709 5.184 4.470 0.008 0.000 0.272 54 S C -0.958 173.608 174.600 -0.057 0.000 1.141 54 S CA -1.101 56.981 58.200 -0.197 0.000 0.843 54 S CB 2.468 65.623 63.200 -0.075 0.000 1.122 54 S HN 0.574 nan 8.310 nan 0.000 0.468 55 R N 0.791 121.274 120.500 -0.029 0.000 2.312 55 R HA 0.688 5.033 4.340 0.008 0.000 0.311 55 R C -1.505 174.761 176.300 -0.056 0.000 1.004 55 R CA -0.474 55.670 56.100 0.074 0.000 0.902 55 R CB 0.993 31.290 30.300 -0.005 0.000 1.073 55 R HN 0.624 nan 8.270 nan 0.000 0.457 56 V N 6.111 125.997 119.914 -0.047 0.000 2.370 56 V HA 0.387 4.512 4.120 0.008 0.000 0.283 56 V C -0.628 175.391 176.094 -0.126 0.000 1.023 56 V CA -0.656 61.634 62.300 -0.016 0.000 0.857 56 V CB 0.651 32.517 31.823 0.071 0.000 0.985 56 V HN 0.668 nan 8.190 nan 0.000 0.443 57 Y N 1.176 121.530 120.300 0.089 0.000 2.458 57 Y HA 0.270 4.823 4.550 0.006 0.000 0.322 57 Y C 1.594 177.526 175.900 0.053 0.000 1.259 57 Y CA -0.548 57.592 58.100 0.068 0.000 1.302 57 Y CB 0.852 39.345 38.460 0.054 0.000 1.314 57 Y HN 0.640 nan 8.280 nan 0.000 0.509 58 E N 0.085 120.418 120.200 0.222 0.000 2.204 58 E HA -0.187 4.168 4.350 0.008 0.000 0.195 58 E C 1.749 178.410 176.600 0.102 0.000 0.990 58 E CA 1.446 57.920 56.400 0.123 0.000 0.821 58 E CB 0.085 29.842 29.700 0.096 0.000 0.750 58 E HN 0.739 nan 8.360 nan 0.000 0.477 59 S N -1.334 114.437 115.700 0.119 0.000 2.507 59 S HA 0.026 4.501 4.470 0.008 0.000 0.235 59 S C 1.608 176.258 174.600 0.084 0.000 0.988 59 S CA 0.841 59.090 58.200 0.081 0.000 0.944 59 S CB 0.235 63.472 63.200 0.062 0.000 0.762 59 S HN 0.445 nan 8.310 nan 0.000 0.526 60 G N 0.914 109.779 108.800 0.109 0.000 2.213 60 G HA2 -0.300 3.665 3.960 0.008 0.000 0.236 60 G HA3 -0.300 3.665 3.960 0.008 0.000 0.236 60 G C -0.119 174.853 174.900 0.120 0.000 0.991 60 G CA 0.149 45.307 45.100 0.097 0.000 0.629 60 G HN 0.764 nan 8.290 nan 0.000 0.517 61 E N 1.411 121.698 120.200 0.145 0.000 2.414 61 E HA 0.340 4.695 4.350 0.008 0.000 0.263 61 E C -0.056 176.674 176.600 0.216 0.000 1.000 61 E CA 0.199 56.695 56.400 0.159 0.000 0.914 61 E CB 0.204 29.991 29.700 0.144 0.000 0.948 61 E HN 0.526 nan 8.360 nan 0.000 0.444 62 E N 4.116 124.414 120.200 0.164 0.000 2.183 62 E HA 0.336 4.691 4.350 0.008 0.000 0.271 62 E C -0.531 176.142 176.600 0.122 0.000 0.919 62 E CA -0.937 55.550 56.400 0.146 0.000 0.781 62 E CB 1.565 31.340 29.700 0.126 0.000 1.140 62 E HN 0.409 nan 8.360 nan 0.000 0.402 63 I N 2.132 122.769 120.570 0.112 0.000 2.404 63 I HA 0.186 4.361 4.170 0.008 0.000 0.293 63 I C 0.284 176.380 176.117 -0.035 0.000 0.992 63 I CA -0.594 60.745 61.300 0.066 0.000 1.149 63 I CB 1.567 39.657 38.000 0.151 0.000 1.315 63 I HN 0.406 nan 8.210 nan 0.000 0.446 64 T N 5.637 120.142 114.554 -0.082 0.000 2.832 64 T HA 0.302 4.657 4.350 0.008 0.000 0.296 64 T C 1.145 175.743 174.700 -0.169 0.000 0.968 64 T CA -0.165 61.846 62.100 -0.150 0.000 1.107 64 T CB 1.941 70.708 68.868 -0.169 0.000 0.916 64 T HN 0.389 nan 8.240 nan 0.000 0.517 65 V N 1.723 121.495 119.914 -0.237 0.000 3.570 65 V HA 0.530 4.655 4.120 0.008 0.000 0.257 65 V C 0.610 176.591 176.094 -0.189 0.000 1.272 65 V CA 0.608 62.762 62.300 -0.243 0.000 1.079 65 V CB 0.330 31.858 31.823 -0.491 0.000 0.829 65 V HN 1.029 nan 8.190 nan 0.000 0.454 66 A N -0.129 122.568 122.820 -0.205 0.000 2.555 66 A HA 0.645 4.970 4.320 0.008 0.000 0.297 66 A C -1.532 175.936 177.584 -0.194 0.000 1.060 66 A CA -0.270 51.675 52.037 -0.153 0.000 0.710 66 A CB 1.350 20.268 19.000 -0.137 0.000 1.282 66 A HN 0.078 nan 8.150 nan 0.000 0.399 67 L N 3.501 124.646 121.223 -0.130 0.000 2.301 67 L HA 0.433 4.778 4.340 0.008 0.000 0.278 67 L C -1.003 175.850 176.870 -0.028 0.000 1.022 67 L CA -0.535 54.208 54.840 -0.162 0.000 0.854 67 L CB 0.700 42.663 42.059 -0.159 0.000 1.226 67 L HN 0.714 nan 8.230 nan 0.000 0.429 68 L N 5.013 126.169 121.223 -0.113 0.000 2.349 68 L HA 0.406 4.751 4.340 0.008 0.000 0.275 68 L C 0.581 177.477 176.870 0.043 0.000 1.115 68 L CA -0.251 54.525 54.840 -0.106 0.000 0.820 68 L CB 0.886 42.761 42.059 -0.307 0.000 1.135 68 L HN 0.609 nan 8.230 nan 0.000 0.445 69 R N 2.819 123.275 120.500 -0.074 0.000 2.691 69 R HA 0.387 4.732 4.340 0.008 0.000 0.259 69 R C -0.526 175.718 176.300 -0.094 0.000 1.048 69 R CA -0.764 55.210 56.100 -0.210 0.000 1.086 69 R CB 0.953 30.919 30.300 -0.556 0.000 1.166 69 R HN 0.568 nan 8.270 nan 0.000 0.526 70 E N 0.899 121.051 120.200 -0.079 0.000 2.442 70 E HA -0.053 4.302 4.350 0.008 0.000 0.262 70 E C -0.436 176.142 176.600 -0.038 0.000 1.004 70 E CA 0.653 57.035 56.400 -0.029 0.000 0.928 70 E CB 0.105 29.797 29.700 -0.013 0.000 0.937 70 E HN 0.732 nan 8.360 nan 0.000 0.446 71 N N 0.487 119.183 118.700 -0.006 0.000 2.776 71 N HA -0.155 4.590 4.740 0.008 0.000 0.249 71 N C -1.271 174.246 175.510 0.012 0.000 1.111 71 N CA 0.187 53.240 53.050 0.005 0.000 0.711 71 N CB -0.669 37.822 38.487 0.008 0.000 1.065 71 N HN 0.161 nan 8.380 nan 0.000 0.556 72 S N 0.412 116.130 115.700 0.031 0.000 2.489 72 S HA 0.481 4.956 4.470 0.008 0.000 0.291 72 S C 0.518 175.213 174.600 0.157 0.000 1.151 72 S CA -0.795 57.448 58.200 0.072 0.000 1.082 72 S CB 2.035 65.263 63.200 0.046 0.000 1.019 72 S HN 0.142 nan 8.310 nan 0.000 0.492 73 V N 5.169 125.170 119.914 0.146 0.000 2.583 73 V HA 0.531 4.656 4.120 0.008 0.000 0.287 73 V C -0.139 176.149 176.094 0.323 0.000 1.051 73 V CA -0.050 62.352 62.300 0.170 0.000 1.010 73 V CB -0.377 31.542 31.823 0.161 0.000 0.988 73 V HN 0.825 nan 8.190 nan 0.000 0.478 74 F N 0.275 120.309 119.950 0.141 0.000 2.923 74 F HA 0.838 5.370 4.527 0.008 0.000 0.323 74 F C 0.718 176.715 175.800 0.327 0.000 1.189 74 F CA -0.466 57.638 58.000 0.174 0.000 0.930 74 F CB 1.357 40.411 39.000 0.090 0.000 1.414 74 F HN 0.825 nan 8.300 nan 0.000 0.496 75 G N 0.526 109.569 108.800 0.405 0.000 2.147 75 G HA2 -0.247 3.718 3.960 0.008 0.000 0.244 75 G HA3 -0.247 3.718 3.960 0.008 0.000 0.244 75 G C 0.416 175.385 174.900 0.114 0.000 1.005 75 G CA 0.213 45.489 45.100 0.292 0.000 0.713 75 G HN 1.011 nan 8.290 nan 0.000 0.515 76 V N 0.003 120.005 119.914 0.146 0.000 2.867 76 V HA -0.144 3.981 4.120 0.008 0.000 0.260 76 V C 2.716 178.837 176.094 0.046 0.000 1.099 76 V CA 2.225 64.585 62.300 0.099 0.000 1.122 76 V CB -0.139 31.766 31.823 0.136 0.000 0.708 76 V HN 0.617 nan 8.190 nan 0.000 0.490 77 L N 1.089 122.311 121.223 -0.003 0.000 2.187 77 L HA -0.161 4.184 4.340 0.008 0.000 0.213 77 L C 2.613 179.463 176.870 -0.034 0.000 1.100 77 L CA 2.521 57.340 54.840 -0.034 0.000 0.765 77 L CB -0.711 41.257 42.059 -0.152 0.000 0.904 77 L HN 0.526 nan 8.230 nan 0.000 0.437 78 S N -1.494 114.178 115.700 -0.047 0.000 2.428 78 S HA -0.116 4.359 4.470 0.008 0.000 0.230 78 S C 1.903 176.493 174.600 -0.017 0.000 1.014 78 S CA 1.033 59.207 58.200 -0.044 0.000 0.957 78 S CB -0.835 62.328 63.200 -0.061 0.000 0.784 78 S HN 0.530 nan 8.310 nan 0.000 0.499 79 L N 0.337 121.560 121.223 0.001 0.000 2.465 79 L HA 0.155 4.500 4.340 0.008 0.000 0.224 79 L C 2.107 178.984 176.870 0.012 0.000 1.145 79 L CA 0.435 55.281 54.840 0.010 0.000 0.834 79 L CB -0.362 41.713 42.059 0.027 0.000 0.944 79 L HN 0.347 nan 8.230 nan 0.000 0.451 80 L N -1.258 119.973 121.223 0.014 0.000 2.185 80 L HA -0.019 4.326 4.340 0.008 0.000 0.198 80 L C 2.440 179.316 176.870 0.010 0.000 1.079 80 L CA 1.556 56.406 54.840 0.018 0.000 0.780 80 L CB -0.498 41.579 42.059 0.031 0.000 0.955 80 L HN 0.294 nan 8.230 nan 0.000 0.462 81 T N -3.721 110.837 114.554 0.007 0.000 2.990 81 T HA 0.398 4.753 4.350 0.008 0.000 0.249 81 T C 1.108 175.806 174.700 -0.004 0.000 1.039 81 T CA 0.360 62.463 62.100 0.004 0.000 1.036 81 T CB 0.545 69.419 68.868 0.011 0.000 0.994 81 T HN 0.452 nan 8.240 nan 0.000 0.489 82 G N 1.799 110.591 108.800 -0.012 0.000 2.645 82 G HA2 -0.322 3.643 3.960 0.008 0.000 0.246 82 G HA3 -0.322 3.643 3.960 0.008 0.000 0.246 82 G C 0.468 175.355 174.900 -0.022 0.000 1.322 82 G CA 0.343 45.431 45.100 -0.019 0.000 0.898 82 G HN 0.424 nan 8.290 nan 0.000 0.573 83 Q N -0.386 119.402 119.800 -0.019 0.000 2.197 83 Q HA -0.227 4.118 4.340 0.008 0.000 0.207 83 Q C 2.686 178.681 176.000 -0.008 0.000 0.984 83 Q CA 1.980 57.774 55.803 -0.015 0.000 0.869 83 Q CB -0.191 28.543 28.738 -0.006 0.000 0.906 83 Q HN 0.636 nan 8.270 nan 0.000 0.426 84 R N 1.128 121.625 120.500 -0.004 0.000 2.196 84 R HA -0.194 4.151 4.340 0.008 0.000 0.259 84 R C 0.430 176.733 176.300 0.005 0.000 1.154 84 R CA 1.722 57.823 56.100 0.001 0.000 0.976 84 R CB -0.176 30.125 30.300 0.002 0.000 0.888 84 R HN 0.293 nan 8.270 nan 0.000 0.453 85 S N -0.659 115.043 115.700 0.003 0.000 2.664 85 S HA 0.414 4.889 4.470 0.008 0.000 0.304 85 S C -1.066 173.534 174.600 0.001 0.000 1.099 85 S CA -1.210 56.999 58.200 0.015 0.000 1.003 85 S CB 2.114 65.334 63.200 0.034 0.000 1.092 85 S HN 0.115 nan 8.310 nan 0.000 0.525 86 D N 0.530 120.943 120.400 0.021 0.000 2.181 86 D HA 0.430 5.075 4.640 0.008 0.000 0.248 86 D C -0.100 176.185 176.300 -0.026 0.000 1.020 86 D CA -0.522 53.481 54.000 0.004 0.000 0.891 86 D CB 0.960 41.781 40.800 0.035 0.000 1.187 86 D HN 0.385 nan 8.370 nan 0.000 0.443 87 R N 0.483 120.906 120.500 -0.127 0.000 2.638 87 R HA 0.014 4.359 4.340 0.008 0.000 0.268 87 R C 0.614 176.844 176.300 -0.117 0.000 1.006 87 R CA 0.517 56.452 56.100 -0.274 0.000 1.088 87 R CB 0.007 30.169 30.300 -0.231 0.000 0.950 87 R HN 0.520 nan 8.270 nan 0.000 0.419 88 F N -0.722 119.179 119.950 -0.082 0.000 2.767 88 F HA 0.407 4.937 4.527 0.006 0.000 0.323 88 F C -0.661 175.130 175.800 -0.016 0.000 1.091 88 F CA -0.903 57.040 58.000 -0.094 0.000 1.192 88 F CB 0.050 38.929 39.000 -0.201 0.000 1.056 88 F HN 0.177 nan 8.300 nan 0.000 0.571 89 Y N 1.058 121.346 120.300 -0.020 0.000 2.534 89 Y HA 0.423 4.977 4.550 0.006 0.000 0.329 89 Y C -0.022 176.055 175.900 0.295 0.000 1.154 89 Y CA -2.328 55.866 58.100 0.157 0.000 1.192 89 Y CB 0.349 38.873 38.460 0.108 0.000 1.275 89 Y HN 0.100 nan 8.280 nan 0.000 0.491 90 H N 0.847 120.061 119.070 0.241 0.000 2.504 90 H HA 0.730 5.291 4.556 0.008 0.000 0.322 90 H C -1.292 173.880 175.328 -0.260 0.000 1.055 90 H CA -0.893 55.162 56.048 0.011 0.000 1.231 90 H CB 0.858 30.633 29.762 0.021 0.000 1.417 90 H HN 0.795 nan 8.280 nan 0.000 0.472 91 A N 5.611 128.017 122.820 -0.690 0.000 2.276 91 A HA 0.534 4.859 4.320 0.008 0.000 0.316 91 A C -0.947 176.110 177.584 -0.878 0.000 1.229 91 A CA -0.536 50.911 52.037 -0.983 0.000 0.851 91 A CB 0.932 18.943 19.000 -1.648 0.000 1.165 91 A HN 0.464 nan 8.150 nan 0.000 0.513 92 V N 1.587 121.058 119.914 -0.739 0.000 2.789 92 V HA 0.633 4.758 4.120 0.008 0.000 0.311 92 V C 0.527 176.385 176.094 -0.394 0.000 1.073 92 V CA -0.537 61.420 62.300 -0.570 0.000 0.921 92 V CB 1.928 33.426 31.823 -0.541 0.000 1.009 92 V HN 1.194 nan 8.190 nan 0.000 0.426 93 A N 3.126 125.765 122.820 -0.302 0.000 2.444 93 A HA 0.344 4.669 4.320 0.008 0.000 0.287 93 A C 0.503 178.025 177.584 -0.102 0.000 1.195 93 A CA 0.073 51.996 52.037 -0.191 0.000 0.858 93 A CB -0.473 18.467 19.000 -0.100 0.000 1.117 93 A HN 0.903 nan 8.150 nan 0.000 0.521 94 F N 2.849 122.656 119.950 -0.239 0.000 2.367 94 F HA 0.017 4.547 4.527 0.006 0.000 0.298 94 F C 1.552 177.245 175.800 -0.178 0.000 1.094 94 F CA 1.739 59.610 58.000 -0.215 0.000 1.409 94 F CB 0.352 39.201 39.000 -0.251 0.000 1.064 94 F HN 0.606 nan 8.300 nan 0.000 0.528 95 T N -2.770 111.728 114.554 -0.092 0.000 2.858 95 T HA 0.505 4.860 4.350 0.008 0.000 0.285 95 T C -2.843 171.813 174.700 -0.073 0.000 1.052 95 T CA -2.429 59.597 62.100 -0.123 0.000 1.009 95 T CB 1.325 70.147 68.868 -0.076 0.000 1.241 95 T HN -0.364 nan 8.240 nan 0.000 0.542 96 P HA 0.394 nan 4.420 nan 0.000 0.267 96 P C -1.064 176.239 177.300 0.005 0.000 1.200 96 P CA -0.320 62.772 63.100 -0.014 0.000 0.772 96 P CB 0.448 32.138 31.700 -0.017 0.000 0.855 97 V N 3.793 123.735 119.914 0.047 0.000 2.789 97 V HA 0.303 4.428 4.120 0.008 0.000 0.311 97 V C -0.318 175.832 176.094 0.094 0.000 1.073 97 V CA -0.496 61.837 62.300 0.055 0.000 0.921 97 V CB 2.075 33.913 31.823 0.024 0.000 1.009 97 V HN 0.453 nan 8.190 nan 0.000 0.426 98 Q N 4.329 124.152 119.800 0.038 0.000 2.333 98 Q HA 0.801 5.146 4.340 0.008 0.000 0.267 98 Q C -1.421 174.555 176.000 -0.039 0.000 1.012 98 Q CA -0.708 55.092 55.803 -0.005 0.000 0.824 98 Q CB 2.556 31.252 28.738 -0.070 0.000 1.290 98 Q HN 0.618 nan 8.270 nan 0.000 0.449 99 L N -1.577 119.623 121.223 -0.038 0.000 2.465 99 L HA 0.688 5.033 4.340 0.008 0.000 0.257 99 L C -1.513 175.287 176.870 -0.117 0.000 0.988 99 L CA -0.822 53.993 54.840 -0.041 0.000 0.827 99 L CB 0.950 43.110 42.059 0.169 0.000 1.397 99 L HN 0.293 nan 8.230 nan 0.000 0.410 100 F N 0.721 120.736 119.950 0.108 0.000 2.397 100 F HA 0.852 5.384 4.527 0.009 0.000 0.331 100 F C 0.731 176.616 175.800 0.141 0.000 1.090 100 F CA -0.028 58.054 58.000 0.136 0.000 1.065 100 F CB 2.080 41.190 39.000 0.183 0.000 1.184 100 F HN 0.802 nan 8.300 nan 0.000 0.499 101 S N 1.195 117.098 115.700 0.339 0.000 2.546 101 S HA 0.914 5.389 4.470 0.008 0.000 0.274 101 S C -1.578 173.046 174.600 0.040 0.000 1.121 101 S CA -0.748 57.487 58.200 0.059 0.000 0.887 101 S CB 1.647 64.784 63.200 -0.104 0.000 1.094 101 S HN 0.444 nan 8.310 nan 0.000 0.474 102 V N 1.137 121.018 119.914 -0.054 0.000 2.686 102 V HA 0.594 4.719 4.120 0.008 0.000 0.306 102 V C -2.802 173.245 176.094 -0.077 0.000 1.065 102 V CA -2.229 60.049 62.300 -0.037 0.000 0.894 102 V CB 1.472 33.304 31.823 0.015 0.000 1.004 102 V HN 0.790 nan 8.190 nan 0.000 0.424 103 P HA 0.168 nan 4.420 nan 0.000 0.267 103 P C 0.881 178.185 177.300 0.006 0.000 1.200 103 P CA -0.034 63.048 63.100 -0.030 0.000 0.772 103 P CB 0.845 32.542 31.700 -0.005 0.000 0.855 104 I N 2.761 123.321 120.570 -0.017 0.000 2.208 104 I HA -0.263 3.912 4.170 0.008 0.000 0.245 104 I C 1.918 178.037 176.117 0.005 0.000 1.097 104 I CA 1.725 63.016 61.300 -0.015 0.000 1.363 104 I CB -0.648 37.337 38.000 -0.024 0.000 1.051 104 I HN 0.364 nan 8.210 nan 0.000 0.413 105 E N -0.293 119.921 120.200 0.024 0.000 2.110 105 E HA -0.305 4.050 4.350 0.008 0.000 0.193 105 E C 2.334 178.953 176.600 0.031 0.000 0.988 105 E CA 1.527 57.940 56.400 0.021 0.000 0.804 105 E CB -1.364 28.355 29.700 0.031 0.000 0.745 105 E HN 0.558 nan 8.360 nan 0.000 0.458 106 F N 0.845 120.752 119.950 -0.071 0.000 2.234 106 F HA -0.109 4.423 4.527 0.008 0.000 0.299 106 F C 2.404 178.137 175.800 -0.112 0.000 1.087 106 F CA 0.991 58.940 58.000 -0.085 0.000 1.340 106 F CB 0.025 38.974 39.000 -0.086 0.000 1.031 106 F HN -0.099 nan 8.300 nan 0.000 0.500 107 M N 0.143 119.736 119.600 -0.013 0.000 2.059 107 M HA -0.227 4.258 4.480 0.008 0.000 0.259 107 M C 2.238 178.452 176.300 -0.145 0.000 1.072 107 M CA 1.742 56.975 55.300 -0.110 0.000 1.117 107 M CB -1.130 31.426 32.600 -0.073 0.000 1.320 107 M HN 0.146 nan 8.290 nan 0.000 0.408 108 Q N -0.192 119.547 119.800 -0.102 0.000 2.135 108 Q HA -0.225 4.120 4.340 0.008 0.000 0.204 108 Q C 2.046 177.967 176.000 -0.132 0.000 0.981 108 Q CA 1.617 57.363 55.803 -0.094 0.000 0.856 108 Q CB -0.657 28.044 28.738 -0.062 0.000 0.902 108 Q HN 0.567 nan 8.270 nan 0.000 0.425 109 K N 0.316 120.606 120.400 -0.184 0.000 2.057 109 K HA -0.058 4.267 4.320 0.008 0.000 0.206 109 K C 2.024 178.458 176.600 -0.277 0.000 1.050 109 K CA 1.081 57.229 56.287 -0.232 0.000 0.935 109 K CB -0.067 32.251 32.500 -0.304 0.000 0.715 109 K HN 0.133 nan 8.250 nan 0.000 0.439 110 A N 1.171 123.777 122.820 -0.358 0.000 1.972 110 A HA -0.105 4.220 4.320 0.008 0.000 0.219 110 A C 2.065 179.531 177.584 -0.196 0.000 1.169 110 A CA 1.162 53.011 52.037 -0.313 0.000 0.635 110 A CB -0.529 18.263 19.000 -0.347 0.000 0.810 110 A HN 0.316 nan 8.150 nan 0.000 0.446 111 L N -0.767 120.359 121.223 -0.163 0.000 2.046 111 L HA -0.165 4.180 4.340 0.008 0.000 0.208 111 L C 2.383 179.197 176.870 -0.093 0.000 1.077 111 L CA 1.250 56.023 54.840 -0.111 0.000 0.747 111 L CB -0.445 41.561 42.059 -0.089 0.000 0.896 111 L HN 0.375 nan 8.230 nan 0.000 0.432 112 I N -0.741 119.769 120.570 -0.100 0.000 2.353 112 I HA -0.214 3.961 4.170 0.008 0.000 0.248 112 I C 2.370 178.437 176.117 -0.083 0.000 1.119 112 I CA 1.166 62.417 61.300 -0.081 0.000 1.417 112 I CB -0.228 37.725 38.000 -0.079 0.000 1.078 112 I HN 0.222 nan 8.210 nan 0.000 0.421 113 E N 0.267 120.403 120.200 -0.107 0.000 2.107 113 E HA -0.071 4.284 4.350 0.008 0.000 0.191 113 E C 1.121 177.670 176.600 -0.085 0.000 0.982 113 E CA 0.499 56.839 56.400 -0.100 0.000 0.809 113 E CB 0.266 29.888 29.700 -0.130 0.000 0.756 113 E HN 0.063 nan 8.360 nan 0.000 0.459 114 R N 0.953 121.398 120.500 -0.092 0.000 2.664 114 R HA 0.142 4.487 4.340 0.008 0.000 0.281 114 R C -2.129 174.134 176.300 -0.062 0.000 1.383 114 R CA -2.322 53.733 56.100 -0.074 0.000 1.563 114 R CB 0.359 30.610 30.300 -0.082 0.000 1.131 114 R HN 0.012 nan 8.270 nan 0.000 0.599 115 P HA -0.242 nan 4.420 nan 0.000 0.215 115 P C 0.736 178.016 177.300 -0.033 0.000 1.163 115 P CA 1.491 64.567 63.100 -0.040 0.000 0.894 115 P CB 0.247 31.928 31.700 -0.032 0.000 0.791 116 E N -0.529 119.655 120.200 -0.027 0.000 2.463 116 E HA -0.141 4.214 4.350 0.008 0.000 0.201 116 E C 1.795 178.384 176.600 -0.018 0.000 1.045 116 E CA 0.700 57.089 56.400 -0.019 0.000 0.872 116 E CB -1.279 28.412 29.700 -0.015 0.000 0.797 116 E HN 0.103 nan 8.360 nan 0.000 0.538 117 L N 0.171 121.377 121.223 -0.029 0.000 2.313 117 L HA 0.224 4.569 4.340 0.008 0.000 0.214 117 L C 2.110 178.967 176.870 -0.022 0.000 1.119 117 L CA 1.419 56.240 54.840 -0.031 0.000 0.809 117 L CB -1.241 40.783 42.059 -0.059 0.000 0.933 117 L HN 0.347 nan 8.230 nan 0.000 0.449 118 A N 0.211 123.017 122.820 -0.023 0.000 1.940 118 A HA -0.297 4.028 4.320 0.008 0.000 0.219 118 A C 2.044 179.631 177.584 0.005 0.000 1.176 118 A CA 1.878 53.908 52.037 -0.012 0.000 0.631 118 A CB -0.720 18.271 19.000 -0.015 0.000 0.814 118 A HN 0.551 nan 8.150 nan 0.000 0.446 119 N N 0.187 118.889 118.700 0.004 0.000 2.036 119 N HA -0.159 4.586 4.740 0.008 0.000 0.195 119 N C 1.448 176.972 175.510 0.024 0.000 1.037 119 N CA 2.172 55.230 53.050 0.012 0.000 0.855 119 N CB -0.463 38.029 38.487 0.008 0.000 1.033 119 N HN 0.163 nan 8.380 nan 0.000 0.423 120 V N 0.608 120.539 119.914 0.028 0.000 2.407 120 V HA -0.209 3.916 4.120 0.008 0.000 0.248 120 V C 2.397 178.532 176.094 0.068 0.000 1.055 120 V CA 1.372 63.700 62.300 0.048 0.000 1.049 120 V CB -0.477 31.378 31.823 0.052 0.000 0.662 120 V HN 0.410 nan 8.190 nan 0.000 0.455 121 M N -0.997 118.641 119.600 0.064 0.000 2.175 121 M HA -0.067 4.418 4.480 0.008 0.000 0.264 121 M C 2.186 178.527 176.300 0.068 0.000 1.063 121 M CA 1.700 57.050 55.300 0.084 0.000 1.119 121 M CB -0.859 31.778 32.600 0.062 0.000 1.377 121 M HN 0.298 nan 8.290 nan 0.000 0.415 122 L N -0.434 120.817 121.223 0.047 0.000 2.093 122 L HA -0.239 4.106 4.340 0.008 0.000 0.208 122 L C 2.532 179.427 176.870 0.042 0.000 1.085 122 L CA 1.198 56.062 54.840 0.040 0.000 0.755 122 L CB -0.580 41.495 42.059 0.027 0.000 0.904 122 L HN 0.391 nan 8.230 nan 0.000 0.435 123 Q N -0.314 119.510 119.800 0.041 0.000 2.061 123 Q HA -0.182 4.163 4.340 0.008 0.000 0.204 123 Q C 2.269 178.296 176.000 0.046 0.000 0.984 123 Q CA 1.613 57.439 55.803 0.039 0.000 0.846 123 Q CB -0.420 28.340 28.738 0.036 0.000 0.902 123 Q HN 0.615 nan 8.270 nan 0.000 0.421 124 G N 0.501 109.339 108.800 0.063 0.000 2.418 124 G HA2 -0.230 3.735 3.960 0.008 0.000 0.217 124 G HA3 -0.230 3.735 3.960 0.008 0.000 0.217 124 G C 1.266 176.208 174.900 0.070 0.000 1.158 124 G CA 0.586 45.730 45.100 0.073 0.000 0.771 124 G HN 0.134 nan 8.290 nan 0.000 0.545 125 L N 1.105 122.371 121.223 0.073 0.000 2.156 125 L HA 0.083 4.428 4.340 0.008 0.000 0.208 125 L C 3.071 179.974 176.870 0.055 0.000 1.095 125 L CA 1.363 56.247 54.840 0.072 0.000 0.770 125 L CB -0.585 41.517 42.059 0.072 0.000 0.914 125 L HN 0.139 nan 8.230 nan 0.000 0.439 126 S N -1.333 114.394 115.700 0.044 0.000 2.368 126 S HA -0.210 4.265 4.470 0.008 0.000 0.225 126 S C 2.217 176.834 174.600 0.029 0.000 1.030 126 S CA 1.499 59.719 58.200 0.034 0.000 0.999 126 S CB -0.373 62.844 63.200 0.028 0.000 0.844 126 S HN 0.480 nan 8.310 nan 0.000 0.459 127 S N 1.240 116.956 115.700 0.028 0.000 2.368 127 S HA -0.112 4.363 4.470 0.008 0.000 0.225 127 S C 2.055 176.666 174.600 0.017 0.000 1.030 127 S CA 0.842 59.052 58.200 0.017 0.000 0.999 127 S CB -0.207 63.001 63.200 0.013 0.000 0.844 127 S HN 0.300 nan 8.310 nan 0.000 0.459 128 R N 0.777 121.297 120.500 0.034 0.000 2.081 128 R HA 0.014 4.359 4.340 0.008 0.000 0.235 128 R C 2.265 178.586 176.300 0.036 0.000 1.131 128 R CA 1.387 57.511 56.100 0.039 0.000 0.960 128 R CB -1.143 29.198 30.300 0.069 0.000 0.856 128 R HN 0.527 nan 8.270 nan 0.000 0.436 129 I N 0.994 121.587 120.570 0.039 0.000 2.127 129 I HA -0.302 3.873 4.170 0.008 0.000 0.241 129 I C 2.392 178.523 176.117 0.024 0.000 1.075 129 I CA 1.313 62.635 61.300 0.037 0.000 1.334 129 I CB -0.400 37.622 38.000 0.037 0.000 1.040 129 I HN 0.061 nan 8.210 nan 0.000 0.405 130 L N 0.016 121.249 121.223 0.017 0.000 2.042 130 L HA -0.266 4.079 4.340 0.008 0.000 0.210 130 L C 2.671 179.541 176.870 -0.000 0.000 1.076 130 L CA 1.575 56.419 54.840 0.007 0.000 0.749 130 L CB -0.717 41.344 42.059 0.003 0.000 0.893 130 L HN 0.342 nan 8.230 nan 0.000 0.432 131 Q N -0.648 119.149 119.800 -0.005 0.000 2.079 131 Q HA -0.151 4.194 4.340 0.008 0.000 0.200 131 Q C 2.192 178.190 176.000 -0.004 0.000 0.974 131 Q CA 1.991 57.785 55.803 -0.016 0.000 0.840 131 Q CB -0.268 28.452 28.738 -0.030 0.000 0.898 131 Q HN 0.522 nan 8.270 nan 0.000 0.430 132 T N 1.035 115.594 114.554 0.008 0.000 2.821 132 T HA -0.146 4.209 4.350 0.008 0.000 0.267 132 T C 1.459 176.168 174.700 0.014 0.000 1.046 132 T CA 1.305 63.414 62.100 0.015 0.000 1.139 132 T CB -0.167 68.720 68.868 0.031 0.000 0.871 132 T HN 0.326 nan 8.240 nan 0.000 0.454 133 E N 0.989 121.197 120.200 0.013 0.000 2.110 133 E HA -0.047 4.308 4.350 0.008 0.000 0.193 133 E C 2.160 178.762 176.600 0.003 0.000 0.988 133 E CA 1.010 57.416 56.400 0.009 0.000 0.804 133 E CB -0.300 29.406 29.700 0.009 0.000 0.745 133 E HN 0.485 nan 8.360 nan 0.000 0.458 134 M N -0.301 119.299 119.600 -0.000 0.000 2.279 134 M HA -0.149 4.336 4.480 0.008 0.000 0.264 134 M C 2.195 178.499 176.300 0.007 0.000 1.062 134 M CA 0.953 56.251 55.300 -0.004 0.000 1.099 134 M CB -0.051 32.540 32.600 -0.015 0.000 1.394 134 M HN 0.132 nan 8.290 nan 0.000 0.426 135 M N 0.342 119.951 119.600 0.014 0.000 2.288 135 M HA -0.008 4.477 4.480 0.008 0.000 0.266 135 M C 1.714 178.023 176.300 0.015 0.000 1.072 135 M CA 1.557 56.873 55.300 0.028 0.000 1.132 135 M CB -0.235 32.382 32.600 0.028 0.000 1.386 135 M HN 0.129 nan 8.290 nan 0.000 0.432 136 I N -0.233 120.340 120.570 0.006 0.000 2.226 136 I HA -0.309 3.866 4.170 0.008 0.000 0.245 136 I C 2.020 178.127 176.117 -0.017 0.000 1.100 136 I CA 1.374 62.673 61.300 -0.003 0.000 1.374 136 I CB -0.458 37.542 38.000 -0.000 0.000 1.057 136 I HN 0.339 nan 8.210 nan 0.000 0.413 137 E N 0.118 120.306 120.200 -0.020 0.000 2.051 137 E HA -0.204 4.151 4.350 0.008 0.000 0.192 137 E C 2.179 178.754 176.600 -0.042 0.000 0.991 137 E CA 1.896 58.264 56.400 -0.054 0.000 0.799 137 E CB -0.254 29.428 29.700 -0.029 0.000 0.748 137 E HN 0.447 nan 8.360 nan 0.000 0.449 138 T N 1.370 115.957 114.554 0.055 0.000 2.684 138 T HA -0.144 4.211 4.350 0.008 0.000 0.267 138 T C 1.646 176.460 174.700 0.189 0.000 1.036 138 T CA 0.885 63.090 62.100 0.175 0.000 1.148 138 T CB -0.108 68.823 68.868 0.107 0.000 0.863 138 T HN -0.025 nan 8.240 nan 0.000 0.436 139 L N 0.806 122.065 121.223 0.060 0.000 2.313 139 L HA 0.286 4.631 4.340 0.008 0.000 0.214 139 L C 2.606 179.486 176.870 0.018 0.000 1.119 139 L CA 0.680 55.537 54.840 0.030 0.000 0.809 139 L CB -1.289 40.766 42.059 -0.007 0.000 0.933 139 L HN 0.212 nan 8.230 nan 0.000 0.449 140 A N -1.598 121.200 122.820 -0.037 0.000 1.972 140 A HA -0.167 4.158 4.320 0.008 0.000 0.219 140 A C 0.779 178.319 177.584 -0.074 0.000 1.169 140 A CA 0.401 52.390 52.037 -0.080 0.000 0.635 140 A CB -1.015 17.905 19.000 -0.133 0.000 0.810 140 A HN 0.469 nan 8.150 nan 0.000 0.446 141 H N -1.520 117.575 119.070 0.042 0.000 3.064 141 H HA 0.154 4.715 4.556 0.008 0.000 0.329 141 H C 1.249 176.600 175.328 0.038 0.000 1.020 141 H CA 0.789 56.874 56.048 0.062 0.000 1.402 141 H CB 0.514 30.337 29.762 0.102 0.000 1.379 141 H HN 0.304 nan 8.280 nan 0.000 0.594 142 R N 1.402 121.995 120.500 0.156 0.000 2.223 142 R HA -0.012 4.333 4.340 0.008 0.000 0.198 142 R C -0.286 176.059 176.300 0.075 0.000 0.984 142 R CA 0.426 56.576 56.100 0.084 0.000 1.018 142 R CB 0.448 30.783 30.300 0.058 0.000 0.945 142 R HN 0.789 nan 8.270 nan 0.000 0.479 143 D N -0.565 119.891 120.400 0.093 0.000 2.168 143 D HA 0.010 4.655 4.640 0.008 0.000 0.246 143 D C 0.781 177.113 176.300 0.053 0.000 1.050 143 D CA -0.364 53.670 54.000 0.056 0.000 0.857 143 D CB 1.389 42.214 40.800 0.041 0.000 1.169 143 D HN -0.161 nan 8.370 nan 0.000 0.453 144 M N 2.082 121.699 119.600 0.028 0.000 2.149 144 M HA -0.051 4.434 4.480 0.008 0.000 0.261 144 M C 2.136 178.443 176.300 0.012 0.000 1.064 144 M CA 1.344 56.653 55.300 0.015 0.000 1.102 144 M CB -1.375 31.225 32.600 -0.001 0.000 1.369 144 M HN 0.767 nan 8.290 nan 0.000 0.408 145 G N -0.539 108.268 108.800 0.011 0.000 2.476 145 G HA2 -0.224 3.741 3.960 0.008 0.000 0.218 145 G HA3 -0.224 3.741 3.960 0.008 0.000 0.218 145 G C 1.720 176.634 174.900 0.023 0.000 1.164 145 G CA 1.419 46.525 45.100 0.010 0.000 0.768 145 G HN 0.501 nan 8.290 nan 0.000 0.560 146 S N -0.237 115.473 115.700 0.017 0.000 2.387 146 S HA 0.002 4.477 4.470 0.008 0.000 0.226 146 S C 2.256 176.801 174.600 -0.091 0.000 1.026 146 S CA 0.850 59.055 58.200 0.009 0.000 0.972 146 S CB -0.122 63.036 63.200 -0.069 0.000 0.814 146 S HN 0.379 nan 8.310 nan 0.000 0.477 147 R N 0.965 121.449 120.500 -0.026 0.000 2.094 147 R HA -0.038 4.307 4.340 0.008 0.000 0.239 147 R C 2.307 178.615 176.300 0.014 0.000 1.137 147 R CA 1.302 57.414 56.100 0.021 0.000 0.943 147 R CB -0.498 29.827 30.300 0.041 0.000 0.850 147 R HN 0.337 nan 8.270 nan 0.000 0.433 148 L N 0.189 121.425 121.223 0.022 0.000 1.989 148 L HA -0.217 4.128 4.340 0.008 0.000 0.211 148 L C 2.167 179.087 176.870 0.083 0.000 1.071 148 L CA 1.605 56.482 54.840 0.061 0.000 0.749 148 L CB -0.320 41.757 42.059 0.029 0.000 0.890 148 L HN 0.153 nan 8.230 nan 0.000 0.431 149 V N -0.780 119.166 119.914 0.054 0.000 2.332 149 V HA -0.306 3.819 4.120 0.008 0.000 0.248 149 V C 2.779 178.833 176.094 -0.066 0.000 1.055 149 V CA 1.983 64.316 62.300 0.055 0.000 1.038 149 V CB -0.518 31.420 31.823 0.192 0.000 0.651 149 V HN 0.595 nan 8.190 nan 0.000 0.450 150 S N -0.504 115.058 115.700 -0.230 0.000 2.383 150 S HA -0.217 4.258 4.470 0.008 0.000 0.227 150 S C 1.965 176.486 174.600 -0.133 0.000 1.026 150 S CA 1.665 59.589 58.200 -0.461 0.000 0.981 150 S CB -0.491 62.331 63.200 -0.629 0.000 0.818 150 S HN 0.533 nan 8.310 nan 0.000 0.472 151 F N 2.341 122.197 119.950 -0.158 0.000 2.095 151 F HA 0.009 4.542 4.527 0.010 0.000 0.298 151 F C 1.872 177.622 175.800 -0.083 0.000 1.104 151 F CA 1.552 59.492 58.000 -0.100 0.000 1.232 151 F CB -0.646 38.309 39.000 -0.075 0.000 0.987 151 F HN 0.206 nan 8.300 nan 0.000 0.475 152 L N -0.366 120.789 121.223 -0.114 0.000 2.079 152 L HA -0.251 4.094 4.340 0.008 0.000 0.210 152 L C 2.492 179.247 176.870 -0.191 0.000 1.081 152 L CA 1.164 55.883 54.840 -0.203 0.000 0.752 152 L CB -0.784 41.225 42.059 -0.083 0.000 0.896 152 L HN 0.237 nan 8.230 nan 0.000 0.433 153 L N -0.622 120.509 121.223 -0.152 0.000 2.093 153 L HA -0.193 4.152 4.340 0.008 0.000 0.208 153 L C 2.455 179.239 176.870 -0.145 0.000 1.085 153 L CA 1.064 55.825 54.840 -0.131 0.000 0.755 153 L CB -0.310 41.669 42.059 -0.134 0.000 0.904 153 L HN 0.211 nan 8.230 nan 0.000 0.435 154 I N -0.235 120.231 120.570 -0.173 0.000 2.179 154 I HA -0.319 3.856 4.170 0.008 0.000 0.242 154 I C 2.414 178.419 176.117 -0.186 0.000 1.088 154 I CA 1.418 62.620 61.300 -0.164 0.000 1.357 154 I CB -0.260 37.662 38.000 -0.131 0.000 1.051 154 I HN 0.233 nan 8.210 nan 0.000 0.409 155 L N -0.144 120.926 121.223 -0.255 0.000 2.046 155 L HA -0.261 4.084 4.340 0.008 0.000 0.208 155 L C 2.825 179.671 176.870 -0.039 0.000 1.077 155 L CA 1.226 55.994 54.840 -0.120 0.000 0.747 155 L CB -0.791 41.101 42.059 -0.278 0.000 0.896 155 L HN 0.413 nan 8.230 nan 0.000 0.432 156 C N -0.438 118.809 119.300 -0.088 0.000 2.398 156 C HA -0.205 4.260 4.460 0.008 0.000 0.276 156 C C 3.065 178.016 174.990 -0.066 0.000 1.222 156 C CA 0.890 59.874 59.018 -0.056 0.000 1.746 156 C CB -1.036 26.668 27.740 -0.060 0.000 2.039 156 C HN 0.491 nan 8.230 nan 0.000 0.470 157 R N 0.924 121.365 120.500 -0.098 0.000 2.081 157 R HA -0.122 4.223 4.340 0.008 0.000 0.235 157 R C 1.523 177.709 176.300 -0.189 0.000 1.131 157 R CA 2.028 58.058 56.100 -0.118 0.000 0.960 157 R CB -0.669 29.563 30.300 -0.112 0.000 0.856 157 R HN 0.478 nan 8.270 nan 0.000 0.436 158 D N -0.876 119.349 120.400 -0.292 0.000 2.162 158 D HA -0.064 4.581 4.640 0.008 0.000 0.203 158 D C 0.575 176.385 176.300 -0.817 0.000 0.967 158 D CA 1.132 54.750 54.000 -0.638 0.000 0.840 158 D CB 0.114 40.364 40.800 -0.918 0.000 0.972 158 D HN 0.254 nan 8.370 nan 0.000 0.482 159 F N -0.668 119.227 119.950 -0.093 0.000 2.859 159 F HA 0.345 4.877 4.527 0.009 0.000 0.324 159 F C 1.076 176.839 175.800 -0.061 0.000 1.158 159 F CA -0.688 57.268 58.000 -0.074 0.000 1.147 159 F CB 0.523 39.473 39.000 -0.083 0.000 1.137 159 F HN -0.256 nan 8.300 nan 0.000 0.516 160 G N 2.008 110.840 108.800 0.053 0.000 2.415 160 G HA2 0.545 4.510 3.960 0.008 0.000 0.269 160 G HA3 0.545 4.510 3.960 0.008 0.000 0.269 160 G C -0.404 174.510 174.900 0.023 0.000 1.209 160 G CA -0.328 44.790 45.100 0.030 0.000 0.835 160 G HN 0.290 nan 8.290 nan 0.000 0.534 161 I N -0.391 120.194 120.570 0.025 0.000 2.740 161 I HA 0.580 4.755 4.170 0.008 0.000 0.303 161 I C -2.694 173.435 176.117 0.019 0.000 1.044 161 I CA -3.254 58.059 61.300 0.020 0.000 1.064 161 I CB 2.476 40.490 38.000 0.025 0.000 1.249 161 I HN 0.152 nan 8.210 nan 0.000 0.433 162 P HA 0.081 nan 4.420 nan 0.000 0.263 162 P C -0.699 176.618 177.300 0.028 0.000 1.195 162 P CA 0.205 63.318 63.100 0.022 0.000 0.762 162 P CB 0.560 32.270 31.700 0.017 0.000 0.799 163 S N 3.563 119.287 115.700 0.040 0.000 2.648 163 S HA 0.649 5.124 4.470 0.008 0.000 0.305 163 S C -2.156 172.475 174.600 0.052 0.000 1.094 163 S CA -1.603 56.627 58.200 0.049 0.000 0.983 163 S CB 1.426 64.669 63.200 0.071 0.000 1.101 163 S HN 0.145 nan 8.310 nan 0.000 0.514 164 P HA 0.192 nan 4.420 nan 0.000 0.245 164 P C -0.412 176.908 177.300 0.033 0.000 1.212 164 P CA 0.536 63.653 63.100 0.028 0.000 0.774 164 P CB -0.220 31.487 31.700 0.011 0.000 0.999 165 D N -1.905 118.544 120.400 0.081 0.000 2.422 165 D HA 0.291 4.936 4.640 0.008 0.000 0.218 165 D C 1.475 177.904 176.300 0.216 0.000 1.047 165 D CA 0.637 54.708 54.000 0.118 0.000 0.885 165 D CB 0.152 41.088 40.800 0.227 0.000 1.035 165 D HN 0.176 nan 8.370 nan 0.000 0.502 166 G N 0.062 108.968 108.800 0.177 0.000 2.528 166 G HA2 0.277 4.242 3.960 0.008 0.000 0.078 166 G HA3 0.277 4.242 3.960 0.008 0.000 0.078 166 G C -1.499 173.447 174.900 0.076 0.000 1.008 166 G CA -0.694 44.484 45.100 0.130 0.000 1.309 166 G HN 0.044 nan 8.290 nan 0.000 0.564 167 I N 1.573 122.172 120.570 0.049 0.000 2.533 167 I HA 0.467 4.642 4.170 0.008 0.000 0.290 167 I C -0.754 175.364 176.117 0.002 0.000 1.056 167 I CA -0.588 60.724 61.300 0.020 0.000 1.057 167 I CB 2.542 40.544 38.000 0.003 0.000 1.240 167 I HN 0.262 nan 8.210 nan 0.000 0.423 168 T N 6.466 121.027 114.554 0.011 0.000 2.767 168 T HA 0.508 4.863 4.350 0.008 0.000 0.284 168 T C 0.092 174.796 174.700 0.008 0.000 0.973 168 T CA -0.330 61.773 62.100 0.005 0.000 0.996 168 T CB 0.877 69.758 68.868 0.022 0.000 0.927 168 T HN 0.264 nan 8.240 nan 0.000 0.456 169 I N 3.128 123.693 120.570 -0.007 0.000 2.421 169 I HA 0.069 4.244 4.170 0.008 0.000 0.291 169 I C 0.750 176.872 176.117 0.008 0.000 1.089 169 I CA -0.146 61.157 61.300 0.006 0.000 1.354 169 I CB 0.420 38.399 38.000 -0.035 0.000 1.413 169 I HN 0.552 nan 8.210 nan 0.000 0.513 170 D N 8.346 128.770 120.400 0.040 0.000 3.085 170 D HA 0.346 4.991 4.640 0.008 0.000 0.243 170 D C -0.648 175.638 176.300 -0.023 0.000 1.232 170 D CA 0.281 54.296 54.000 0.024 0.000 0.913 170 D CB -0.208 40.625 40.800 0.056 0.000 1.108 170 D HN 0.324 nan 8.370 nan 0.000 0.468 171 L N 0.320 121.509 121.223 -0.056 0.000 2.506 171 L HA 0.375 4.720 4.340 0.008 0.000 0.257 171 L C -0.099 176.735 176.870 -0.059 0.000 0.964 171 L CA -1.046 53.739 54.840 -0.092 0.000 0.836 171 L CB 2.348 44.315 42.059 -0.153 0.000 1.384 171 L HN -0.269 nan 8.230 nan 0.000 0.410 172 K N 2.921 123.266 120.400 -0.091 0.000 2.276 172 K HA 0.524 4.849 4.320 0.008 0.000 0.285 172 K C -1.083 175.487 176.600 -0.050 0.000 1.062 172 K CA -0.229 56.004 56.287 -0.091 0.000 0.918 172 K CB 1.006 33.419 32.500 -0.144 0.000 1.055 172 K HN 0.385 nan 8.250 nan 0.000 0.477 173 L N 3.424 124.661 121.223 0.023 0.000 2.366 173 L HA 0.149 4.494 4.340 0.008 0.000 0.266 173 L C 0.291 177.232 176.870 0.118 0.000 1.010 173 L CA -0.591 54.320 54.840 0.118 0.000 0.879 173 L CB 1.452 43.582 42.059 0.118 0.000 1.228 173 L HN 0.718 nan 8.230 nan 0.000 0.439 174 S N 0.195 115.952 115.700 0.095 0.000 2.584 174 S HA 0.097 4.572 4.470 0.008 0.000 0.270 174 S C 1.137 175.870 174.600 0.222 0.000 1.346 174 S CA -0.216 58.042 58.200 0.098 0.000 1.018 174 S CB 0.604 63.816 63.200 0.020 0.000 0.899 174 S HN 0.625 nan 8.310 nan 0.000 0.542 175 H N 0.325 119.405 119.070 0.017 0.000 2.387 175 H HA -0.126 4.434 4.556 0.007 0.000 0.299 175 H C 2.246 177.586 175.328 0.020 0.000 1.090 175 H CA 1.527 57.587 56.048 0.019 0.000 1.332 175 H CB -0.018 29.748 29.762 0.007 0.000 1.386 175 H HN 0.699 nan 8.280 nan 0.000 0.516 176 Q N 1.434 121.321 119.800 0.145 0.000 2.061 176 Q HA -0.120 4.225 4.340 0.008 0.000 0.204 176 Q C 2.425 178.473 176.000 0.079 0.000 0.984 176 Q CA 1.745 57.598 55.803 0.084 0.000 0.846 176 Q CB -0.362 28.409 28.738 0.055 0.000 0.902 176 Q HN 0.425 nan 8.270 nan 0.000 0.421 177 A N -0.004 122.885 122.820 0.115 0.000 1.933 177 A HA -0.130 4.195 4.320 0.008 0.000 0.218 177 A C 2.158 179.793 177.584 0.084 0.000 1.175 177 A CA 1.489 53.614 52.037 0.147 0.000 0.628 177 A CB -0.719 18.470 19.000 0.314 0.000 0.814 177 A HN 0.484 nan 8.150 nan 0.000 0.444 178 I N -0.281 120.346 120.570 0.095 0.000 2.226 178 I HA -0.267 3.908 4.170 0.008 0.000 0.245 178 I C 2.958 179.014 176.117 -0.102 0.000 1.100 178 I CA 1.021 62.341 61.300 0.034 0.000 1.374 178 I CB -0.297 37.752 38.000 0.082 0.000 1.057 178 I HN 0.349 nan 8.210 nan 0.000 0.413 179 A N 0.388 123.182 122.820 -0.043 0.000 1.902 179 A HA -0.231 4.094 4.320 0.008 0.000 0.217 179 A C 2.169 179.705 177.584 -0.079 0.000 1.181 179 A CA 1.704 53.706 52.037 -0.058 0.000 0.623 179 A CB -0.594 18.401 19.000 -0.009 0.000 0.818 179 A HN 0.463 nan 8.150 nan 0.000 0.443 180 E N -0.628 119.538 120.200 -0.058 0.000 2.338 180 E HA 0.017 4.372 4.350 0.008 0.000 0.197 180 E C 1.902 178.425 176.600 -0.128 0.000 1.007 180 E CA 0.624 56.990 56.400 -0.056 0.000 0.849 180 E CB -0.132 29.560 29.700 -0.014 0.000 0.774 180 E HN 0.647 nan 8.360 nan 0.000 0.506 181 A N 1.055 123.736 122.820 -0.232 0.000 2.115 181 A HA 0.073 4.398 4.320 0.008 0.000 0.211 181 A C 1.933 179.234 177.584 -0.471 0.000 1.169 181 A CA 0.068 51.870 52.037 -0.393 0.000 0.787 181 A CB -0.113 18.527 19.000 -0.601 0.000 0.858 181 A HN 0.314 nan 8.150 nan 0.000 0.474 182 I N -4.978 115.348 120.570 -0.406 0.000 3.974 182 I HA 0.512 4.687 4.170 0.008 0.000 0.334 182 I C 0.929 176.952 176.117 -0.158 0.000 1.437 182 I CA 0.264 61.375 61.300 -0.316 0.000 1.113 182 I CB 0.101 37.910 38.000 -0.317 0.000 1.063 182 I HN 0.239 nan 8.210 nan 0.000 0.400 183 G N 1.987 110.712 108.800 -0.125 0.000 2.295 183 G HA2 -0.272 3.693 3.960 0.008 0.000 0.287 183 G HA3 -0.272 3.693 3.960 0.008 0.000 0.287 183 G C -0.021 174.847 174.900 -0.054 0.000 1.055 183 G CA 0.609 45.668 45.100 -0.068 0.000 0.922 183 G HN 0.673 nan 8.290 nan 0.000 0.503 184 S N -1.374 114.290 115.700 -0.060 0.000 2.745 184 S HA 0.894 5.369 4.470 0.008 0.000 0.306 184 S C 0.621 175.204 174.600 -0.028 0.000 1.137 184 S CA 0.580 58.755 58.200 -0.042 0.000 0.900 184 S CB 1.500 64.672 63.200 -0.047 0.000 1.176 184 S HN 1.379 nan 8.310 nan 0.000 0.520 185 T N -0.376 114.167 114.554 -0.017 0.000 2.918 185 T HA 0.377 4.732 4.350 0.008 0.000 0.283 185 T C 1.274 175.976 174.700 0.003 0.000 1.001 185 T CA -0.643 61.454 62.100 -0.006 0.000 1.041 185 T CB 1.057 69.924 68.868 -0.002 0.000 1.028 185 T HN 0.748 nan 8.240 nan 0.000 0.511 186 R N 0.759 121.270 120.500 0.019 0.000 2.091 186 R HA -0.091 4.254 4.340 0.008 0.000 0.238 186 R C 1.850 178.180 176.300 0.050 0.000 1.136 186 R CA 1.661 57.789 56.100 0.045 0.000 0.959 186 R CB -0.931 29.403 30.300 0.058 0.000 0.856 186 R HN 0.597 nan 8.270 nan 0.000 0.437 187 V N 1.094 121.030 119.914 0.035 0.000 2.282 187 V HA -0.273 3.852 4.120 0.008 0.000 0.249 187 V C 2.360 178.464 176.094 0.017 0.000 1.057 187 V CA 2.465 64.784 62.300 0.032 0.000 1.032 187 V CB -0.715 31.120 31.823 0.020 0.000 0.645 187 V HN 0.512 nan 8.190 nan 0.000 0.447 188 T N -0.196 114.360 114.554 0.004 0.000 2.720 188 T HA -0.186 4.169 4.350 0.008 0.000 0.268 188 T C 1.917 176.602 174.700 -0.026 0.000 1.037 188 T CA 1.730 63.824 62.100 -0.009 0.000 1.144 188 T CB -0.282 68.579 68.868 -0.012 0.000 0.864 188 T HN 0.282 nan 8.240 nan 0.000 0.444 189 V N 1.497 121.390 119.914 -0.035 0.000 2.343 189 V HA -0.196 3.929 4.120 0.008 0.000 0.247 189 V C 2.761 178.759 176.094 -0.161 0.000 1.051 189 V CA 2.050 64.298 62.300 -0.087 0.000 1.036 189 V CB -1.116 30.657 31.823 -0.084 0.000 0.654 189 V HN 0.547 nan 8.190 nan 0.000 0.451 190 T N -0.268 114.232 114.554 -0.090 0.000 2.746 190 T HA -0.237 4.118 4.350 0.008 0.000 0.267 190 T C 2.020 176.700 174.700 -0.034 0.000 1.039 190 T CA 1.901 63.971 62.100 -0.048 0.000 1.142 190 T CB -0.251 68.719 68.868 0.170 0.000 0.866 190 T HN 0.492 nan 8.240 nan 0.000 0.444 191 R N 0.731 121.221 120.500 -0.016 0.000 2.066 191 R HA 0.043 4.388 4.340 0.008 0.000 0.232 191 R C 2.348 178.634 176.300 -0.025 0.000 1.131 191 R CA 1.097 57.191 56.100 -0.009 0.000 0.955 191 R CB -0.450 29.849 30.300 -0.001 0.000 0.851 191 R HN 0.339 nan 8.270 nan 0.000 0.432 192 L N 0.824 122.023 121.223 -0.040 0.000 2.046 192 L HA -0.170 4.175 4.340 0.008 0.000 0.208 192 L C 2.489 179.328 176.870 -0.051 0.000 1.077 192 L CA 1.116 55.934 54.840 -0.038 0.000 0.747 192 L CB -0.390 41.647 42.059 -0.036 0.000 0.896 192 L HN 0.269 nan 8.230 nan 0.000 0.432 193 L N -0.541 120.625 121.223 -0.095 0.000 2.083 193 L HA -0.129 4.216 4.340 0.008 0.000 0.209 193 L C 2.683 179.524 176.870 -0.049 0.000 1.083 193 L CA 1.254 56.033 54.840 -0.101 0.000 0.752 193 L CB -1.136 40.796 42.059 -0.211 0.000 0.899 193 L HN 0.325 nan 8.230 nan 0.000 0.433 194 G N -0.177 108.605 108.800 -0.030 0.000 2.446 194 G HA2 -0.267 3.698 3.960 0.008 0.000 0.217 194 G HA3 -0.267 3.698 3.960 0.008 0.000 0.217 194 G C 1.124 176.027 174.900 0.005 0.000 1.168 194 G CA 0.933 46.034 45.100 0.002 0.000 0.771 194 G HN 0.298 nan 8.290 nan 0.000 0.551 195 D N 0.572 120.971 120.400 -0.002 0.000 2.117 195 D HA -0.068 4.577 4.640 0.008 0.000 0.197 195 D C 2.619 178.923 176.300 0.007 0.000 0.987 195 D CA 0.497 54.499 54.000 0.003 0.000 0.829 195 D CB -0.344 40.455 40.800 -0.001 0.000 0.961 195 D HN 0.309 nan 8.370 nan 0.000 0.460 196 L N 0.164 121.386 121.223 -0.003 0.000 2.191 196 L HA -0.093 4.252 4.340 0.008 0.000 0.212 196 L C 2.526 179.403 176.870 0.012 0.000 1.103 196 L CA 0.933 55.772 54.840 -0.002 0.000 0.769 196 L CB -0.158 41.886 42.059 -0.024 0.000 0.908 196 L HN -0.055 nan 8.230 nan 0.000 0.438 197 R N -0.412 120.097 120.500 0.015 0.000 2.075 197 R HA -0.077 4.268 4.340 0.008 0.000 0.226 197 R C 2.219 178.556 176.300 0.063 0.000 1.114 197 R CA 0.765 56.891 56.100 0.043 0.000 0.972 197 R CB -0.077 30.246 30.300 0.040 0.000 0.869 197 R HN 0.300 nan 8.270 nan 0.000 0.437 198 E N 0.528 120.755 120.200 0.044 0.000 2.153 198 E HA -0.104 4.251 4.350 0.008 0.000 0.194 198 E C 1.551 178.178 176.600 0.045 0.000 0.988 198 E CA 1.180 57.605 56.400 0.041 0.000 0.811 198 E CB -0.006 29.711 29.700 0.028 0.000 0.746 198 E HN 0.187 nan 8.360 nan 0.000 0.466 199 S N 0.722 116.449 115.700 0.046 0.000 2.593 199 S HA 0.016 4.491 4.470 0.008 0.000 0.217 199 S C 0.188 174.837 174.600 0.082 0.000 0.966 199 S CA -0.077 58.153 58.200 0.049 0.000 0.914 199 S CB 0.167 63.389 63.200 0.037 0.000 0.776 199 S HN 0.084 nan 8.310 nan 0.000 0.523 200 K N 0.495 120.966 120.400 0.117 0.000 3.125 200 K HA -0.142 4.183 4.320 0.008 0.000 0.268 200 K C 0.177 176.975 176.600 0.330 0.000 1.078 200 K CA 0.352 56.767 56.287 0.213 0.000 0.775 200 K CB -2.541 30.035 32.500 0.127 0.000 1.253 200 K HN 0.414 nan 8.250 nan 0.000 0.486 201 L N -0.753 120.593 121.223 0.205 0.000 2.537 201 L HA 0.335 4.680 4.340 0.008 0.000 0.224 201 L C 1.251 178.013 176.870 -0.180 0.000 1.065 201 L CA 0.145 55.062 54.840 0.129 0.000 0.860 201 L CB 0.241 42.329 42.059 0.048 0.000 1.086 201 L HN 0.385 nan 8.230 nan 0.000 0.482 202 I N -3.329 117.067 120.570 -0.291 0.000 2.969 202 I HA 0.853 5.028 4.170 0.008 0.000 0.307 202 I C -1.097 174.762 176.117 -0.430 0.000 1.149 202 I CA -0.872 60.072 61.300 -0.593 0.000 1.008 202 I CB 2.238 40.066 38.000 -0.286 0.000 1.232 202 I HN -0.202 nan 8.210 nan 0.000 0.435 203 A N 4.764 127.318 122.820 -0.443 0.000 2.413 203 A HA 0.912 5.237 4.320 0.008 0.000 0.307 203 A C -0.960 176.600 177.584 -0.040 0.000 1.087 203 A CA -0.738 51.264 52.037 -0.059 0.000 0.750 203 A CB 1.502 20.603 19.000 0.169 0.000 1.296 203 A HN 0.702 nan 8.150 nan 0.000 0.423 204 I N 1.835 122.429 120.570 0.039 0.000 2.498 204 I HA 0.378 4.553 4.170 0.008 0.000 0.290 204 I C -0.843 175.352 176.117 0.129 0.000 1.032 204 I CA -0.339 60.995 61.300 0.056 0.000 1.073 204 I CB 2.056 40.083 38.000 0.045 0.000 1.251 204 I HN 0.783 nan 8.210 nan 0.000 0.426 205 H N 6.819 125.896 119.070 0.013 0.000 2.840 205 H HA 0.260 4.822 4.556 0.009 0.000 0.340 205 H C -0.651 174.679 175.328 0.004 0.000 1.004 205 H CA -0.588 55.468 56.048 0.013 0.000 1.288 205 H CB 1.525 31.298 29.762 0.017 0.000 1.607 205 H HN 0.617 nan 8.280 nan 0.000 0.522 206 K N 4.618 124.737 120.400 -0.470 0.000 3.156 206 K HA -0.260 4.065 4.320 0.008 0.000 0.266 206 K C 0.193 176.714 176.600 -0.132 0.000 0.966 206 K CA 1.150 57.249 56.287 -0.314 0.000 0.719 206 K CB -0.702 31.588 32.500 -0.351 0.000 1.333 206 K HN 0.868 nan 8.250 nan 0.000 0.468 207 K N -2.627 117.728 120.400 -0.075 0.000 3.547 207 K HA -0.238 4.087 4.320 0.008 0.000 0.309 207 K C -0.393 176.204 176.600 -0.005 0.000 1.324 207 K CA 1.441 57.715 56.287 -0.022 0.000 0.988 207 K CB -0.813 31.661 32.500 -0.044 0.000 1.261 207 K HN 0.387 nan 8.250 nan 0.000 0.444 208 R N 1.133 121.632 120.500 -0.001 0.000 2.202 208 R HA 0.392 4.737 4.340 0.008 0.000 0.334 208 R C 0.088 176.397 176.300 0.015 0.000 1.036 208 R CA -0.366 55.740 56.100 0.011 0.000 0.878 208 R CB 0.640 30.959 30.300 0.031 0.000 1.067 208 R HN 0.103 nan 8.270 nan 0.000 0.457 209 I N 2.537 123.101 120.570 -0.011 0.000 2.342 209 I HA 0.131 4.306 4.170 0.008 0.000 0.291 209 I C 0.236 176.311 176.117 -0.070 0.000 1.010 209 I CA -0.080 61.194 61.300 -0.043 0.000 1.308 209 I CB 1.667 39.634 38.000 -0.055 0.000 1.400 209 I HN 0.437 nan 8.210 nan 0.000 0.488 210 T N 6.315 120.801 114.554 -0.113 0.000 2.767 210 T HA 0.299 4.654 4.350 0.008 0.000 0.284 210 T C -0.355 174.133 174.700 -0.354 0.000 0.973 210 T CA -0.398 61.610 62.100 -0.153 0.000 0.996 210 T CB 1.558 70.384 68.868 -0.071 0.000 0.927 210 T HN 0.405 nan 8.240 nan 0.000 0.456 211 V N 5.039 124.797 119.914 -0.260 0.000 2.394 211 V HA 0.645 4.770 4.120 0.008 0.000 0.282 211 V C -0.983 175.003 176.094 -0.179 0.000 1.031 211 V CA -0.845 61.268 62.300 -0.312 0.000 0.881 211 V CB -0.026 31.703 31.823 -0.157 0.000 0.982 211 V HN 0.636 nan 8.190 nan 0.000 0.451 212 F N 5.376 125.333 119.950 0.012 0.000 2.443 212 F HA 0.467 5.000 4.527 0.009 0.000 0.353 212 F C 1.365 177.173 175.800 0.012 0.000 1.101 212 F CA -0.678 57.328 58.000 0.010 0.000 1.226 212 F CB -0.215 38.791 39.000 0.009 0.000 1.140 212 F HN 0.734 nan 8.300 nan 0.000 0.557 213 N N 2.040 120.857 118.700 0.195 0.000 2.688 213 N HA -0.162 4.583 4.740 0.008 0.000 0.258 213 N C -1.896 173.663 175.510 0.082 0.000 1.016 213 N CA 0.465 53.582 53.050 0.112 0.000 0.747 213 N CB -0.770 37.779 38.487 0.103 0.000 0.895 213 N HN 0.413 nan 8.380 nan 0.000 0.543 214 P HA -0.128 nan 4.420 nan 0.000 0.218 214 P C 1.581 178.909 177.300 0.047 0.000 1.148 214 P CA 0.765 63.889 63.100 0.040 0.000 0.822 214 P CB 0.255 31.964 31.700 0.015 0.000 0.784 215 V N 1.044 120.983 119.914 0.043 0.000 2.295 215 V HA -0.226 3.899 4.120 0.008 0.000 0.246 215 V C 2.868 178.994 176.094 0.054 0.000 1.049 215 V CA 2.304 64.629 62.300 0.042 0.000 1.024 215 V CB -1.760 30.082 31.823 0.032 0.000 0.648 215 V HN 0.113 nan 8.190 nan 0.000 0.447 216 A N -0.387 122.464 122.820 0.052 0.000 1.933 216 A HA -0.187 4.138 4.320 0.008 0.000 0.218 216 A C 2.148 179.768 177.584 0.060 0.000 1.175 216 A CA 1.937 54.003 52.037 0.049 0.000 0.628 216 A CB -0.559 18.467 19.000 0.044 0.000 0.814 216 A HN 0.433 nan 8.150 nan 0.000 0.444 217 L N 0.786 122.055 121.223 0.077 0.000 2.141 217 L HA -0.104 4.241 4.340 0.008 0.000 0.209 217 L C 2.723 179.704 176.870 0.184 0.000 1.094 217 L CA 2.441 57.342 54.840 0.102 0.000 0.763 217 L CB -0.507 41.614 42.059 0.104 0.000 0.908 217 L HN 0.519 nan 8.230 nan 0.000 0.437 218 S N -2.365 113.448 115.700 0.188 0.000 2.453 218 S HA -0.171 4.304 4.470 0.008 0.000 0.231 218 S C 1.885 176.642 174.600 0.261 0.000 1.005 218 S CA 0.522 58.893 58.200 0.285 0.000 0.949 218 S CB -0.359 62.923 63.200 0.136 0.000 0.774 218 S HN 0.397 nan 8.310 nan 0.000 0.510 219 Q N 2.239 122.118 119.800 0.131 0.000 2.135 219 Q HA -0.180 4.165 4.340 0.008 0.000 0.204 219 Q C 2.354 178.374 176.000 0.032 0.000 0.981 219 Q CA 2.089 57.938 55.803 0.076 0.000 0.856 219 Q CB -0.704 28.057 28.738 0.039 0.000 0.902 219 Q HN 0.962 nan 8.270 nan 0.000 0.425 220 Q N -1.116 118.654 119.800 -0.049 0.000 2.368 220 Q HA -0.159 4.186 4.340 0.008 0.000 0.210 220 Q C 0.431 176.229 176.000 -0.336 0.000 0.982 220 Q CA 1.175 56.837 55.803 -0.235 0.000 0.884 220 Q CB -0.234 28.270 28.738 -0.390 0.000 0.933 220 Q HN 0.385 nan 8.270 nan 0.000 0.460 221 F N 1.129 121.099 119.950 0.034 0.000 2.645 221 F HA 0.328 4.860 4.527 0.008 0.000 0.300 221 F C 0.662 176.501 175.800 0.064 0.000 1.115 221 F CA -0.511 57.531 58.000 0.071 0.000 1.355 221 F CB 0.518 39.567 39.000 0.081 0.000 1.026 221 F HN -0.077 nan 8.300 nan 0.000 0.536 222 S N 0.000 115.787 115.700 0.144 0.000 2.498 222 S HA 0.000 4.475 4.470 0.008 0.000 0.327 222 S CA 0.000 58.262 58.200 0.103 0.000 1.107 222 S CB 0.000 63.238 63.200 0.063 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517