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 1xkg_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIKTFEEYKK AFNKSYATFE DEEAARKNFL ESVKYVQSNG GAINHLSDLS DATA SEQUENCE LDEFKNRFLM SAEAFEHLKT QFDXXXXXNA cSINGNAPAE IDLRQMRTVT DATA SEQUENCE PIRMQGGcGS AWAFSGVAAT ESAYLAYRDQ SLDLAEQELV DcASQHGcHG DATA SEQUENCE DTIPRGIEYI QHNGVVQESY YRYVAREQSc RRPNAQRFGI SNYcQIYPPN DATA SEQUENCE ANKIREALAQ THSAIAVIIG IKDLDAFRHY DGRTIIQRDN GYQPNYHAVN DATA SEQUENCE IVGYSNAQGV DYWIVRNSWD TNWGDNGYGY FAANIDLMMI EEYPYVVILG DATA SEQUENCE QTG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.669 174.600 0.114 0.000 1.055 4 S CA 0.000 58.243 58.200 0.072 0.000 1.107 4 S CB 0.000 63.230 63.200 0.050 0.000 0.593 5 I N 2.459 123.140 120.570 0.185 0.000 2.505 5 I HA 0.206 4.377 4.170 0.001 0.000 0.287 5 I C 1.119 177.437 176.117 0.335 0.000 1.104 5 I CA 0.082 61.548 61.300 0.277 0.000 1.387 5 I CB 0.558 38.808 38.000 0.417 0.000 1.404 5 I HN 0.776 nan 8.210 nan 0.000 0.528 6 K N 2.863 123.442 120.400 0.299 0.000 2.435 6 K HA 0.094 4.415 4.320 0.001 0.000 0.199 6 K C 0.542 177.404 176.600 0.437 0.000 1.153 6 K CA 0.179 56.633 56.287 0.278 0.000 0.974 6 K CB 0.682 33.261 32.500 0.131 0.000 0.997 6 K HN 0.735 nan 8.250 nan 0.000 0.547 7 T N -2.522 112.271 114.554 0.399 0.000 2.925 7 T HA 0.221 4.572 4.350 0.001 0.000 0.285 7 T C 0.540 175.348 174.700 0.179 0.000 1.021 7 T CA -0.796 61.515 62.100 0.352 0.000 1.042 7 T CB 1.204 70.185 68.868 0.190 0.000 1.037 7 T HN -0.025 nan 8.240 nan 0.000 0.481 8 F N 1.285 121.197 119.950 -0.063 0.000 2.186 8 F HA 0.046 4.574 4.527 0.002 0.000 0.299 8 F C 2.399 178.123 175.800 -0.127 0.000 1.090 8 F CA 1.627 59.390 58.000 -0.396 0.000 1.307 8 F CB -0.248 38.644 39.000 -0.180 0.000 1.019 8 F HN 0.884 nan 8.300 nan 0.000 0.489 9 E N 0.643 120.814 120.200 -0.049 0.000 2.058 9 E HA -0.269 4.082 4.350 0.001 0.000 0.194 9 E C 2.008 178.532 176.600 -0.126 0.000 0.997 9 E CA 1.938 58.278 56.400 -0.099 0.000 0.801 9 E CB -0.283 29.420 29.700 0.005 0.000 0.746 9 E HN 0.596 nan 8.360 nan 0.000 0.450 10 E N -0.564 119.604 120.200 -0.053 0.000 2.058 10 E HA -0.221 4.130 4.350 0.001 0.000 0.194 10 E C 2.039 178.605 176.600 -0.057 0.000 0.997 10 E CA 1.440 57.822 56.400 -0.030 0.000 0.801 10 E CB -0.393 29.336 29.700 0.047 0.000 0.746 10 E HN 0.341 nan 8.360 nan 0.000 0.450 11 Y N 1.922 122.081 120.300 -0.235 0.000 2.128 11 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 11 Y C 1.925 177.739 175.900 -0.143 0.000 1.154 11 Y CA 1.765 59.752 58.100 -0.188 0.000 1.149 11 Y CB 0.052 38.130 38.460 -0.637 0.000 0.976 11 Y HN -0.154 nan 8.280 nan 0.000 0.505 12 K N 0.046 120.219 120.400 -0.378 0.000 2.097 12 K HA -0.173 4.148 4.320 0.001 0.000 0.206 12 K C 2.115 178.569 176.600 -0.243 0.000 1.049 12 K CA 1.684 57.760 56.287 -0.351 0.000 0.933 12 K CB -0.133 32.141 32.500 -0.377 0.000 0.717 12 K HN 0.337 nan 8.250 nan 0.000 0.442 13 K N 0.550 120.827 120.400 -0.206 0.000 2.001 13 K HA -0.086 4.235 4.320 0.001 0.000 0.208 13 K C 2.299 178.769 176.600 -0.216 0.000 1.048 13 K CA 1.213 57.400 56.287 -0.167 0.000 0.932 13 K CB -0.197 32.227 32.500 -0.128 0.000 0.715 13 K HN 0.094 nan 8.250 nan 0.000 0.437 14 A N 0.699 123.354 122.820 -0.276 0.000 1.940 14 A HA -0.138 4.183 4.320 0.001 0.000 0.219 14 A C 1.483 178.658 177.584 -0.682 0.000 1.176 14 A CA 1.449 53.209 52.037 -0.461 0.000 0.631 14 A CB -0.460 18.225 19.000 -0.526 0.000 0.814 14 A HN 0.266 nan 8.150 nan 0.000 0.446 15 F N -1.275 118.479 119.950 -0.327 0.000 2.639 15 F HA 0.261 4.789 4.527 0.002 0.000 0.302 15 F C 0.798 176.455 175.800 -0.238 0.000 1.097 15 F CA -0.204 57.619 58.000 -0.295 0.000 1.294 15 F CB -0.190 38.551 39.000 -0.432 0.000 1.027 15 F HN 0.261 nan 8.300 nan 0.000 0.550 16 N N 1.763 120.389 118.700 -0.124 0.000 2.714 16 N HA -0.224 4.517 4.740 0.001 0.000 0.253 16 N C -0.585 174.852 175.510 -0.120 0.000 1.024 16 N CA 0.308 53.292 53.050 -0.109 0.000 0.726 16 N CB -0.627 37.810 38.487 -0.083 0.000 0.908 16 N HN 0.033 nan 8.380 nan 0.000 0.542 17 K N 0.431 120.733 120.400 -0.165 0.000 2.249 17 K HA 0.399 4.720 4.320 0.001 0.000 0.280 17 K C 0.323 176.734 176.600 -0.316 0.000 1.033 17 K CA -0.235 55.894 56.287 -0.263 0.000 0.946 17 K CB 1.182 33.534 32.500 -0.247 0.000 1.005 17 K HN 0.487 nan 8.250 nan 0.000 0.469 18 S N 1.657 117.084 115.700 -0.455 0.000 2.549 18 S HA 0.685 5.155 4.470 0.001 0.000 0.280 18 S C -1.235 173.027 174.600 -0.564 0.000 1.109 18 S CA -0.903 57.084 58.200 -0.354 0.000 0.905 18 S CB 0.870 63.987 63.200 -0.140 0.000 1.081 18 S HN 0.421 nan 8.310 nan 0.000 0.477 19 Y N -0.025 120.316 120.300 0.067 0.000 2.499 19 Y HA 0.724 5.275 4.550 0.001 0.000 0.347 19 Y C 1.124 177.063 175.900 0.065 0.000 0.987 19 Y CA -0.827 57.317 58.100 0.073 0.000 1.044 19 Y CB 1.903 40.417 38.460 0.090 0.000 1.245 19 Y HN 0.871 nan 8.280 nan 0.000 0.461 20 A N 0.880 123.820 122.820 0.199 0.000 1.968 20 A HA 0.097 4.418 4.320 0.001 0.000 0.217 20 A C 0.855 178.521 177.584 0.136 0.000 1.169 20 A CA 1.805 53.919 52.037 0.128 0.000 0.638 20 A CB -0.484 18.575 19.000 0.098 0.000 0.812 20 A HN 0.730 nan 8.150 nan 0.000 0.446 21 T N -6.541 108.109 114.554 0.159 0.000 2.864 21 T HA 0.485 4.836 4.350 0.001 0.000 0.299 21 T C 0.391 175.194 174.700 0.171 0.000 1.166 21 T CA -0.156 62.037 62.100 0.154 0.000 1.007 21 T CB 0.738 69.677 68.868 0.118 0.000 1.219 21 T HN 0.202 nan 8.240 nan 0.000 0.506 22 F N 1.030 121.016 119.950 0.059 0.000 2.126 22 F HA 0.002 4.530 4.527 0.002 0.000 0.299 22 F C 2.347 178.150 175.800 0.005 0.000 1.096 22 F CA 2.153 60.176 58.000 0.038 0.000 1.255 22 F CB -0.231 38.786 39.000 0.029 0.000 0.997 22 F HN 0.921 nan 8.300 nan 0.000 0.479 23 E N -0.017 120.162 120.200 -0.035 0.000 2.070 23 E HA -0.273 4.078 4.350 0.001 0.000 0.197 23 E C 1.824 178.300 176.600 -0.207 0.000 1.004 23 E CA 1.866 58.184 56.400 -0.136 0.000 0.805 23 E CB -0.251 29.453 29.700 0.007 0.000 0.744 23 E HN 0.393 nan 8.360 nan 0.000 0.451 24 D N 0.145 120.481 120.400 -0.107 0.000 2.117 24 D HA -0.182 4.458 4.640 0.001 0.000 0.197 24 D C 1.818 177.931 176.300 -0.312 0.000 0.987 24 D CA 1.239 55.184 54.000 -0.093 0.000 0.829 24 D CB -0.258 40.590 40.800 0.081 0.000 0.961 24 D HN 0.353 nan 8.370 nan 0.000 0.460 25 E N 0.267 120.230 120.200 -0.395 0.000 2.106 25 E HA -0.207 4.144 4.350 0.001 0.000 0.192 25 E C 1.804 178.026 176.600 -0.629 0.000 0.984 25 E CA 1.047 57.047 56.400 -0.667 0.000 0.806 25 E CB 0.135 29.689 29.700 -0.243 0.000 0.750 25 E HN 0.039 nan 8.360 nan 0.000 0.458 26 E N 0.148 119.935 120.200 -0.688 0.000 2.107 26 E HA -0.062 4.289 4.350 0.001 0.000 0.191 26 E C 1.707 178.031 176.600 -0.459 0.000 0.982 26 E CA 1.212 57.232 56.400 -0.633 0.000 0.809 26 E CB -0.245 28.982 29.700 -0.789 0.000 0.756 26 E HN 0.329 nan 8.360 nan 0.000 0.459 27 A N 0.952 123.548 122.820 -0.372 0.000 1.902 27 A HA -0.070 4.251 4.320 0.001 0.000 0.217 27 A C 2.457 179.866 177.584 -0.291 0.000 1.181 27 A CA 1.996 53.876 52.037 -0.261 0.000 0.623 27 A CB -1.076 17.820 19.000 -0.173 0.000 0.818 27 A HN 0.391 nan 8.150 nan 0.000 0.443 28 A N -0.272 122.325 122.820 -0.371 0.000 1.908 28 A HA -0.205 4.116 4.320 0.001 0.000 0.218 28 A C 2.264 179.517 177.584 -0.551 0.000 1.181 28 A CA 1.852 53.697 52.037 -0.319 0.000 0.627 28 A CB -0.539 18.237 19.000 -0.373 0.000 0.818 28 A HN 0.579 nan 8.150 nan 0.000 0.445 29 R N -0.037 119.839 120.500 -1.040 0.000 2.073 29 R HA -0.168 4.173 4.340 0.001 0.000 0.234 29 R C 2.134 178.118 176.300 -0.527 0.000 1.134 29 R CA 1.938 57.218 56.100 -1.367 0.000 0.952 29 R CB -0.289 29.348 30.300 -1.106 0.000 0.850 29 R HN 0.542 nan 8.270 nan 0.000 0.433 30 K N 0.051 120.230 120.400 -0.368 0.000 2.032 30 K HA -0.122 4.199 4.320 0.001 0.000 0.209 30 K C 1.963 178.459 176.600 -0.173 0.000 1.048 30 K CA 1.717 57.876 56.287 -0.215 0.000 0.927 30 K CB -0.225 32.170 32.500 -0.174 0.000 0.712 30 K HN 0.274 nan 8.250 nan 0.000 0.441 31 N N 0.746 119.344 118.700 -0.171 0.000 2.120 31 N HA -0.165 4.576 4.740 0.001 0.000 0.188 31 N C 1.693 177.130 175.510 -0.122 0.000 1.024 31 N CA 1.017 53.993 53.050 -0.124 0.000 0.852 31 N CB -0.389 38.040 38.487 -0.096 0.000 1.003 31 N HN 0.137 nan 8.380 nan 0.000 0.424 32 F N 2.042 121.831 119.950 -0.269 0.000 2.095 32 F HA -0.091 4.437 4.527 0.002 0.000 0.298 32 F C 2.070 177.753 175.800 -0.195 0.000 1.104 32 F CA 1.114 58.943 58.000 -0.285 0.000 1.232 32 F CB -0.442 38.368 39.000 -0.317 0.000 0.987 32 F HN -0.082 nan 8.300 nan 0.000 0.475 33 L N 0.112 121.149 121.223 -0.309 0.000 2.083 33 L HA -0.190 4.151 4.340 0.001 0.000 0.209 33 L C 2.572 179.258 176.870 -0.306 0.000 1.083 33 L CA 1.287 55.921 54.840 -0.343 0.000 0.752 33 L CB -0.782 41.197 42.059 -0.133 0.000 0.899 33 L HN 0.131 nan 8.230 nan 0.000 0.433 34 E N -0.142 119.927 120.200 -0.218 0.000 2.072 34 E HA -0.138 4.213 4.350 0.001 0.000 0.191 34 E C 2.399 178.899 176.600 -0.167 0.000 0.985 34 E CA 1.249 57.558 56.400 -0.152 0.000 0.801 34 E CB -0.175 29.464 29.700 -0.101 0.000 0.750 34 E HN 0.368 nan 8.360 nan 0.000 0.452 35 S N 0.666 116.228 115.700 -0.229 0.000 2.370 35 S HA -0.117 4.354 4.470 0.001 0.000 0.226 35 S C 2.261 176.640 174.600 -0.368 0.000 1.033 35 S CA 1.044 59.095 58.200 -0.248 0.000 1.011 35 S CB -0.238 62.861 63.200 -0.168 0.000 0.852 35 S HN 0.053 nan 8.310 nan 0.000 0.457 36 V N 2.038 121.657 119.914 -0.491 0.000 2.343 36 V HA -0.211 3.910 4.120 0.001 0.000 0.247 36 V C 2.260 178.194 176.094 -0.266 0.000 1.051 36 V CA 1.661 63.706 62.300 -0.425 0.000 1.036 36 V CB -0.564 30.945 31.823 -0.523 0.000 0.654 36 V HN 0.449 nan 8.190 nan 0.000 0.451 37 K N -0.949 119.321 120.400 -0.216 0.000 2.103 37 K HA -0.233 4.088 4.320 0.001 0.000 0.207 37 K C 2.173 178.683 176.600 -0.150 0.000 1.048 37 K CA 2.054 58.252 56.287 -0.149 0.000 0.930 37 K CB -0.402 32.035 32.500 -0.105 0.000 0.716 37 K HN 0.577 nan 8.250 nan 0.000 0.444 38 Y N 1.464 121.638 120.300 -0.211 0.000 2.114 38 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 38 Y C 2.038 177.816 175.900 -0.203 0.000 1.143 38 Y CA 1.271 59.260 58.100 -0.185 0.000 1.135 38 Y CB -0.359 37.987 38.460 -0.189 0.000 0.980 38 Y HN -0.256 nan 8.280 nan 0.000 0.499 39 V N 0.890 120.614 119.914 -0.317 0.000 2.427 39 V HA -0.320 3.801 4.120 0.001 0.000 0.248 39 V C 2.226 178.152 176.094 -0.280 0.000 1.051 39 V CA 2.253 64.362 62.300 -0.318 0.000 1.048 39 V CB -0.710 30.949 31.823 -0.273 0.000 0.666 39 V HN 0.488 nan 8.190 nan 0.000 0.456 40 Q N -0.758 118.901 119.800 -0.236 0.000 2.170 40 Q HA -0.186 4.155 4.340 0.001 0.000 0.203 40 Q C 2.474 178.363 176.000 -0.186 0.000 0.976 40 Q CA 1.856 57.554 55.803 -0.175 0.000 0.858 40 Q CB -0.195 28.458 28.738 -0.142 0.000 0.907 40 Q HN 0.601 nan 8.270 nan 0.000 0.433 41 S N -0.152 115.400 115.700 -0.247 0.000 2.441 41 S HA 0.043 4.514 4.470 0.001 0.000 0.224 41 S C 1.398 175.838 174.600 -0.267 0.000 1.043 41 S CA 0.353 58.417 58.200 -0.227 0.000 0.948 41 S CB 0.209 63.279 63.200 -0.217 0.000 0.810 41 S HN 0.328 nan 8.310 nan 0.000 0.504 42 N N 0.527 118.969 118.700 -0.431 0.000 2.250 42 N HA 0.260 5.001 4.740 0.001 0.000 0.190 42 N C 0.816 176.171 175.510 -0.259 0.000 1.116 42 N CA 0.733 53.533 53.050 -0.415 0.000 0.881 42 N CB 1.167 39.163 38.487 -0.817 0.000 1.006 42 N HN 0.504 nan 8.380 nan 0.000 0.491 43 G N 0.067 108.726 108.800 -0.235 0.000 2.710 43 G HA2 0.255 4.216 3.960 0.001 0.000 0.668 43 G HA3 0.255 4.216 3.960 0.001 0.000 0.668 43 G C -0.005 174.853 174.900 -0.069 0.000 1.320 43 G CA -0.340 44.685 45.100 -0.125 0.000 0.860 43 G HN 0.665 nan 8.290 nan 0.000 0.538 44 G N -1.636 107.140 108.800 -0.041 0.000 2.549 44 G HA2 0.564 4.524 3.960 0.001 0.000 0.404 44 G HA3 0.564 4.524 3.960 0.001 0.000 0.404 44 G C -0.013 174.871 174.900 -0.028 0.000 1.292 44 G CA 0.891 45.987 45.100 -0.006 0.000 0.935 44 G HN 2.970 nan 8.290 nan 0.000 0.512 45 A N -0.829 122.004 122.820 0.021 0.000 2.486 45 A HA 0.719 5.040 4.320 0.001 0.000 0.300 45 A C 0.011 177.702 177.584 0.178 0.000 1.048 45 A CA -0.630 51.438 52.037 0.052 0.000 0.696 45 A CB 1.191 20.208 19.000 0.029 0.000 1.278 45 A HN 1.390 nan 8.150 nan 0.000 0.405 46 I N 2.770 123.446 120.570 0.178 0.000 2.775 46 I HA 0.017 4.188 4.170 0.001 0.000 0.290 46 I C 0.373 176.690 176.117 0.333 0.000 1.203 46 I CA 1.055 62.526 61.300 0.284 0.000 1.433 46 I CB -0.456 37.743 38.000 0.332 0.000 1.354 46 I HN 0.974 nan 8.210 nan 0.000 0.579 47 N N 3.768 122.583 118.700 0.191 0.000 3.418 47 N HA 0.186 4.927 4.740 0.001 0.000 0.316 47 N C 0.582 175.810 175.510 -0.470 0.000 1.601 47 N CA -0.598 52.439 53.050 -0.022 0.000 0.805 47 N CB 0.214 38.784 38.487 0.138 0.000 1.873 47 N HN 0.498 nan 8.380 nan 0.000 0.615 48 H N -0.735 117.978 119.070 -0.596 0.000 2.545 48 H HA 0.126 4.683 4.556 0.002 0.000 0.282 48 H C 0.864 176.078 175.328 -0.190 0.000 1.020 48 H CA 0.888 56.640 56.048 -0.494 0.000 1.243 48 H CB -0.290 29.361 29.762 -0.184 0.000 1.377 48 H HN 0.447 nan 8.280 nan 0.000 0.581 49 L N 0.272 121.121 121.223 -0.623 0.000 2.567 49 L HA 0.101 4.442 4.340 0.001 0.000 0.225 49 L C 1.903 178.519 176.870 -0.423 0.000 1.119 49 L CA 0.112 54.574 54.840 -0.631 0.000 0.871 49 L CB 0.079 41.539 42.059 -0.999 0.000 1.036 49 L HN 0.075 nan 8.230 nan 0.000 0.459 50 S N 0.462 116.034 115.700 -0.214 0.000 2.481 50 S HA -0.108 4.363 4.470 0.001 0.000 0.231 50 S C 1.320 175.879 174.600 -0.068 0.000 0.996 50 S CA 1.181 59.334 58.200 -0.078 0.000 0.942 50 S CB -0.212 63.049 63.200 0.101 0.000 0.768 50 S HN 0.597 nan 8.310 nan 0.000 0.520 51 D N 0.717 121.124 120.400 0.012 0.000 2.340 51 D HA 0.069 4.710 4.640 0.001 0.000 0.220 51 D C 0.279 176.604 176.300 0.042 0.000 1.039 51 D CA -0.030 54.021 54.000 0.085 0.000 0.866 51 D CB -0.294 40.722 40.800 0.361 0.000 0.913 51 D HN 0.286 nan 8.370 nan 0.000 0.523 52 L N 1.110 122.316 121.223 -0.029 0.000 2.379 52 L HA 0.288 4.629 4.340 0.001 0.000 0.269 52 L C 0.936 177.772 176.870 -0.056 0.000 1.084 52 L CA -0.944 53.881 54.840 -0.026 0.000 0.802 52 L CB 1.454 43.486 42.059 -0.044 0.000 1.175 52 L HN -0.021 nan 8.230 nan 0.000 0.448 53 S N 1.364 117.051 115.700 -0.023 0.000 2.593 53 S HA 0.225 4.696 4.470 0.001 0.000 0.269 53 S C 1.132 175.734 174.600 0.003 0.000 1.334 53 S CA -0.726 57.458 58.200 -0.026 0.000 1.015 53 S CB 0.859 64.051 63.200 -0.014 0.000 0.912 53 S HN 0.582 nan 8.310 nan 0.000 0.541 54 L N 0.428 121.650 121.223 -0.002 0.000 2.079 54 L HA -0.152 4.189 4.340 0.001 0.000 0.210 54 L C 2.470 179.402 176.870 0.103 0.000 1.081 54 L CA 1.917 56.798 54.840 0.068 0.000 0.752 54 L CB -0.712 41.366 42.059 0.032 0.000 0.896 54 L HN 0.818 nan 8.230 nan 0.000 0.433 55 D N -0.017 120.413 120.400 0.050 0.000 2.097 55 D HA -0.204 4.437 4.640 0.001 0.000 0.195 55 D C 2.070 178.400 176.300 0.049 0.000 0.989 55 D CA 1.298 55.321 54.000 0.039 0.000 0.827 55 D CB 0.156 40.969 40.800 0.022 0.000 0.966 55 D HN 0.282 nan 8.370 nan 0.000 0.456 56 E N -0.901 119.336 120.200 0.062 0.000 2.077 56 E HA -0.165 4.186 4.350 0.001 0.000 0.193 56 E C 1.870 178.550 176.600 0.133 0.000 0.989 56 E CA 0.681 57.129 56.400 0.080 0.000 0.800 56 E CB -0.251 29.496 29.700 0.078 0.000 0.746 56 E HN 0.357 nan 8.360 nan 0.000 0.452 57 F N 2.758 122.679 119.950 -0.048 0.000 2.102 57 F HA -0.222 4.306 4.527 0.001 0.000 0.298 57 F C 2.184 177.967 175.800 -0.029 0.000 1.105 57 F CA 1.939 59.874 58.000 -0.109 0.000 1.239 57 F CB -0.179 38.654 39.000 -0.279 0.000 0.991 57 F HN -0.165 nan 8.300 nan 0.000 0.474 58 K N -0.284 119.999 120.400 -0.196 0.000 2.097 58 K HA -0.148 4.173 4.320 0.001 0.000 0.205 58 K C 1.656 178.174 176.600 -0.136 0.000 1.050 58 K CA 1.660 57.776 56.287 -0.285 0.000 0.938 58 K CB -0.621 31.796 32.500 -0.139 0.000 0.718 58 K HN 0.186 nan 8.250 nan 0.000 0.442 59 N N 1.052 119.724 118.700 -0.046 0.000 2.244 59 N HA -0.073 4.668 4.740 0.001 0.000 0.183 59 N C 1.658 177.146 175.510 -0.036 0.000 1.016 59 N CA 1.119 54.160 53.050 -0.016 0.000 0.866 59 N CB -0.032 38.463 38.487 0.013 0.000 0.980 59 N HN 0.345 nan 8.380 nan 0.000 0.430 60 R N -1.308 119.177 120.500 -0.024 0.000 2.146 60 R HA 0.216 4.557 4.340 0.001 0.000 0.206 60 R C 1.252 177.404 176.300 -0.247 0.000 1.049 60 R CA 0.485 56.527 56.100 -0.096 0.000 1.029 60 R CB 0.035 30.331 30.300 -0.008 0.000 0.949 60 R HN 0.157 nan 8.270 nan 0.000 0.471 61 F N 0.049 119.832 119.950 -0.280 0.000 2.678 61 F HA 0.266 4.794 4.527 0.001 0.000 0.291 61 F C 0.843 176.509 175.800 -0.223 0.000 1.123 61 F CA 0.093 57.899 58.000 -0.323 0.000 1.395 61 F CB 0.595 39.195 39.000 -0.667 0.000 1.121 61 F HN -0.191 nan 8.300 nan 0.000 0.592 62 L N -0.395 120.772 121.223 -0.093 0.000 2.256 62 L HA 0.480 4.820 4.340 0.001 0.000 0.261 62 L C -0.516 176.386 176.870 0.053 0.000 1.022 62 L CA -1.134 53.685 54.840 -0.034 0.000 0.828 62 L CB 1.976 43.927 42.059 -0.179 0.000 1.374 62 L HN -0.135 nan 8.230 nan 0.000 0.436 63 M N 1.325 121.005 119.600 0.134 0.000 2.180 63 M HA 0.347 4.827 4.480 0.001 0.000 0.350 63 M C 0.029 176.434 176.300 0.176 0.000 1.125 63 M CA -0.435 54.971 55.300 0.177 0.000 1.031 63 M CB 1.621 34.377 32.600 0.260 0.000 1.623 63 M HN 0.734 nan 8.290 nan 0.000 0.451 64 S N 4.018 119.794 115.700 0.126 0.000 2.584 64 S HA 0.322 4.793 4.470 0.001 0.000 0.270 64 S C 1.090 175.807 174.600 0.196 0.000 1.346 64 S CA -0.106 58.161 58.200 0.113 0.000 1.018 64 S CB 1.114 64.346 63.200 0.052 0.000 0.899 64 S HN 0.873 nan 8.310 nan 0.000 0.542 65 A N 1.059 124.003 122.820 0.207 0.000 1.908 65 A HA -0.140 4.180 4.320 0.001 0.000 0.218 65 A C 2.158 179.807 177.584 0.108 0.000 1.181 65 A CA 1.826 54.038 52.037 0.293 0.000 0.627 65 A CB -1.244 17.893 19.000 0.230 0.000 0.818 65 A HN 1.035 nan 8.150 nan 0.000 0.445 66 E N -0.192 119.997 120.200 -0.019 0.000 2.085 66 E HA -0.138 4.213 4.350 0.001 0.000 0.194 66 E C 2.111 178.428 176.600 -0.471 0.000 0.994 66 E CA 1.167 57.423 56.400 -0.239 0.000 0.801 66 E CB -0.283 29.291 29.700 -0.209 0.000 0.743 66 E HN 0.544 nan 8.360 nan 0.000 0.453 67 A N 0.408 123.097 122.820 -0.219 0.000 1.902 67 A HA -0.165 4.155 4.320 0.001 0.000 0.217 67 A C 2.007 179.538 177.584 -0.089 0.000 1.181 67 A CA 1.300 53.246 52.037 -0.151 0.000 0.623 67 A CB -0.854 18.136 19.000 -0.017 0.000 0.818 67 A HN 0.516 nan 8.150 nan 0.000 0.443 68 F N 0.959 120.797 119.950 -0.187 0.000 2.113 68 F HA -0.130 4.398 4.527 0.001 0.000 0.297 68 F C 2.295 177.956 175.800 -0.232 0.000 1.103 68 F CA 2.029 59.853 58.000 -0.293 0.000 1.248 68 F CB -0.128 38.382 39.000 -0.817 0.000 0.999 68 F HN 0.224 nan 8.300 nan 0.000 0.475 69 E N -0.360 119.735 120.200 -0.175 0.000 2.118 69 E HA -0.240 4.111 4.350 0.001 0.000 0.195 69 E C 2.131 178.657 176.600 -0.123 0.000 0.992 69 E CA 1.425 57.728 56.400 -0.162 0.000 0.804 69 E CB -0.742 28.934 29.700 -0.039 0.000 0.741 69 E HN 0.552 nan 8.360 nan 0.000 0.458 70 H N 0.204 119.196 119.070 -0.130 0.000 2.387 70 H HA -0.061 4.496 4.556 0.001 0.000 0.299 70 H C 1.995 177.225 175.328 -0.164 0.000 1.099 70 H CA 0.898 56.873 56.048 -0.122 0.000 1.315 70 H CB -0.226 29.473 29.762 -0.105 0.000 1.380 70 H HN 0.119 nan 8.280 nan 0.000 0.513 71 L N 0.277 121.436 121.223 -0.107 0.000 2.607 71 L HA 0.086 4.427 4.340 0.001 0.000 0.228 71 L C 2.221 178.943 176.870 -0.247 0.000 1.123 71 L CA 0.004 54.736 54.840 -0.180 0.000 0.890 71 L CB 0.096 42.050 42.059 -0.176 0.000 1.103 71 L HN 0.074 nan 8.230 nan 0.000 0.468 72 K N 0.902 121.093 120.400 -0.348 0.000 2.063 72 K HA -0.210 4.111 4.320 0.001 0.000 0.208 72 K C 2.092 178.630 176.600 -0.103 0.000 1.048 72 K CA 2.132 58.202 56.287 -0.363 0.000 0.928 72 K CB -0.051 32.266 32.500 -0.306 0.000 0.713 72 K HN 0.379 nan 8.250 nan 0.000 0.442 73 T N -1.392 113.115 114.554 -0.078 0.000 2.915 73 T HA -0.125 4.226 4.350 0.001 0.000 0.269 73 T C 1.746 176.420 174.700 -0.044 0.000 1.071 73 T CA 1.063 63.145 62.100 -0.029 0.000 1.132 73 T CB -0.198 68.651 68.868 -0.031 0.000 0.878 73 T HN 0.356 nan 8.240 nan 0.000 0.479 74 Q N -0.270 119.460 119.800 -0.117 0.000 2.167 74 Q HA 0.062 4.403 4.340 0.001 0.000 0.202 74 Q C 1.715 177.596 176.000 -0.197 0.000 0.970 74 Q CA 1.086 56.777 55.803 -0.187 0.000 0.855 74 Q CB -0.294 28.260 28.738 -0.307 0.000 0.911 74 Q HN 0.562 nan 8.270 nan 0.000 0.438 75 F N 1.103 120.965 119.950 -0.145 0.000 2.325 75 F HA -0.070 4.458 4.527 0.002 0.000 0.299 75 F C 0.999 176.874 175.800 0.126 0.000 1.090 75 F CA 0.425 58.369 58.000 -0.093 0.000 1.392 75 F CB 0.033 38.709 39.000 -0.541 0.000 1.053 75 F HN -0.033 nan 8.300 nan 0.000 0.521 83 A N 0.483 123.301 122.820 -0.003 0.000 2.440 83 A HA 0.420 4.741 4.320 0.001 0.000 0.251 83 A C 0.816 178.413 177.584 0.022 0.000 1.089 83 A CA -0.085 51.978 52.037 0.043 0.000 0.779 83 A CB 0.001 19.066 19.000 0.108 0.000 1.022 83 A HN 0.480 nan 8.150 nan 0.000 0.492 84 c N 1.491 120.108 118.600 0.029 0.000 2.679 84 c HA 0.318 4.889 4.570 0.001 0.000 0.417 84 c C 1.468 175.569 174.090 0.019 0.000 1.302 84 c CA 0.047 56.388 56.329 0.021 0.000 1.973 84 c CB 0.074 42.600 42.510 0.028 0.000 2.715 84 c HN 0.855 nan 8.230 nan 0.000 0.628 85 S N 2.529 118.236 115.700 0.012 0.000 2.415 85 S HA 0.587 5.057 4.470 0.001 0.000 0.313 85 S C -0.646 173.963 174.600 0.014 0.000 1.067 85 S CA -0.424 57.783 58.200 0.011 0.000 1.099 85 S CB -0.504 62.700 63.200 0.006 0.000 0.991 85 S HN 0.518 nan 8.310 nan 0.000 0.491 86 I N 5.826 126.403 120.570 0.013 0.000 2.410 86 I HA 0.475 4.646 4.170 0.001 0.000 0.286 86 I C -0.373 175.751 176.117 0.011 0.000 1.009 86 I CA -0.578 60.732 61.300 0.016 0.000 1.111 86 I CB 1.567 39.577 38.000 0.016 0.000 1.262 86 I HN 0.514 nan 8.210 nan 0.000 0.443 87 N N 4.646 123.355 118.700 0.015 0.000 2.277 87 N HA 0.785 5.526 4.740 0.001 0.000 0.286 87 N C -0.512 175.009 175.510 0.018 0.000 1.140 87 N CA -0.493 52.564 53.050 0.012 0.000 0.799 87 N CB 2.907 41.399 38.487 0.009 0.000 1.596 87 N HN 0.840 nan 8.380 nan 0.000 0.473 88 G N 1.026 109.836 108.800 0.015 0.000 2.392 88 G HA2 -0.130 3.831 3.960 0.001 0.000 0.677 88 G HA3 -0.130 3.831 3.960 0.001 0.000 0.677 88 G C -1.845 173.068 174.900 0.022 0.000 1.334 88 G CA -0.968 44.145 45.100 0.021 0.000 0.961 88 G HN 0.508 nan 8.290 nan 0.000 0.616 89 N N 0.498 119.213 118.700 0.025 0.000 2.424 89 N HA 0.625 5.365 4.740 0.001 0.000 0.271 89 N C 0.572 176.109 175.510 0.046 0.000 0.985 89 N CA 0.327 53.392 53.050 0.025 0.000 0.921 89 N CB 1.890 40.388 38.487 0.019 0.000 1.149 89 N HN 1.093 nan 8.380 nan 0.000 0.492 90 A N 3.303 126.154 122.820 0.052 0.000 2.366 90 A HA 0.467 4.788 4.320 0.001 0.000 0.249 90 A C -1.653 176.010 177.584 0.132 0.000 1.084 90 A CA -0.715 51.389 52.037 0.110 0.000 0.794 90 A CB -0.393 18.675 19.000 0.114 0.000 1.034 90 A HN 0.476 nan 8.150 nan 0.000 0.491 91 P HA 0.312 nan 4.420 nan 0.000 0.275 91 P C 0.784 178.197 177.300 0.189 0.000 1.266 91 P CA 0.335 63.516 63.100 0.134 0.000 0.793 91 P CB 0.594 32.350 31.700 0.094 0.000 1.074 92 A N 0.053 122.934 122.820 0.101 0.000 1.933 92 A HA -0.099 4.222 4.320 0.001 0.000 0.218 92 A C 0.893 178.535 177.584 0.096 0.000 1.175 92 A CA 1.458 53.553 52.037 0.096 0.000 0.628 92 A CB -0.674 18.342 19.000 0.027 0.000 0.814 92 A HN 0.773 nan 8.150 nan 0.000 0.444 93 E N -1.972 118.166 120.200 -0.102 0.000 2.392 93 E HA 0.710 5.061 4.350 0.001 0.000 0.279 93 E C -1.579 174.665 176.600 -0.593 0.000 0.964 93 E CA -0.836 55.289 56.400 -0.459 0.000 0.777 93 E CB 1.198 30.736 29.700 -0.269 0.000 1.249 93 E HN 0.137 nan 8.360 nan 0.000 0.449 94 I N 1.243 121.266 120.570 -0.911 0.000 2.656 94 I HA 0.364 4.535 4.170 0.001 0.000 0.292 94 I C -1.601 174.296 176.117 -0.365 0.000 1.144 94 I CA -0.841 60.136 61.300 -0.539 0.000 1.038 94 I CB 2.322 40.049 38.000 -0.455 0.000 1.244 94 I HN 0.581 nan 8.210 nan 0.000 0.420 95 D N 6.254 126.519 120.400 -0.225 0.000 2.479 95 D HA 0.300 4.941 4.640 0.001 0.000 0.246 95 D C 0.334 176.563 176.300 -0.119 0.000 1.336 95 D CA -0.393 53.530 54.000 -0.129 0.000 0.967 95 D CB 1.616 42.358 40.800 -0.096 0.000 1.275 95 D HN 0.415 nan 8.370 nan 0.000 0.577 96 L N 2.849 124.023 121.223 -0.081 0.000 2.362 96 L HA -0.006 4.334 4.340 0.001 0.000 0.219 96 L C 2.239 179.073 176.870 -0.059 0.000 1.134 96 L CA 0.536 55.336 54.840 -0.067 0.000 0.807 96 L CB -0.042 42.016 42.059 -0.001 0.000 0.927 96 L HN 0.231 nan 8.230 nan 0.000 0.447 97 R N -0.359 120.083 120.500 -0.097 0.000 2.075 97 R HA -0.161 4.180 4.340 0.001 0.000 0.232 97 R C 2.338 178.596 176.300 -0.070 0.000 1.126 97 R CA 0.952 56.985 56.100 -0.111 0.000 0.963 97 R CB -0.295 29.868 30.300 -0.228 0.000 0.858 97 R HN 0.299 nan 8.270 nan 0.000 0.435 98 Q N 1.019 120.773 119.800 -0.077 0.000 2.119 98 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 98 Q C 1.826 177.789 176.000 -0.062 0.000 0.972 98 Q CA 1.519 57.285 55.803 -0.063 0.000 0.847 98 Q CB 0.120 28.816 28.738 -0.070 0.000 0.903 98 Q HN 0.383 nan 8.270 nan 0.000 0.433 99 M N -0.032 119.517 119.600 -0.084 0.000 2.619 99 M HA 0.051 4.532 4.480 0.001 0.000 0.251 99 M C -0.073 176.204 176.300 -0.038 0.000 1.106 99 M CA 0.423 55.673 55.300 -0.083 0.000 1.086 99 M CB 0.175 32.676 32.600 -0.164 0.000 1.465 99 M HN 0.076 nan 8.290 nan 0.000 0.506 100 R N 0.415 120.901 120.500 -0.024 0.000 3.422 100 R HA -0.127 4.214 4.340 0.001 0.000 0.267 100 R C 0.204 176.516 176.300 0.019 0.000 1.074 100 R CA 0.993 57.094 56.100 0.002 0.000 0.718 100 R CB -2.913 27.390 30.300 0.005 0.000 1.157 100 R HN 0.541 nan 8.270 nan 0.000 0.440 101 T N -3.416 111.151 114.554 0.021 0.000 3.228 101 T HA 0.400 4.751 4.350 0.001 0.000 0.278 101 T C 0.483 175.225 174.700 0.070 0.000 1.014 101 T CA 0.148 62.278 62.100 0.049 0.000 0.904 101 T CB 0.464 69.365 68.868 0.055 0.000 1.110 101 T HN 0.219 nan 8.240 nan 0.000 0.541 102 V N -0.765 119.192 119.914 0.072 0.000 2.769 102 V HA 0.869 4.990 4.120 0.001 0.000 0.312 102 V C 0.190 176.341 176.094 0.095 0.000 1.061 102 V CA -0.876 61.485 62.300 0.103 0.000 0.931 102 V CB 1.262 33.180 31.823 0.159 0.000 1.010 102 V HN 0.435 nan 8.190 nan 0.000 0.433 103 T N 1.417 116.023 114.554 0.087 0.000 2.824 103 T HA 0.624 4.975 4.350 0.001 0.000 0.277 103 T C -2.442 172.313 174.700 0.091 0.000 0.975 103 T CA -1.451 60.687 62.100 0.064 0.000 0.966 103 T CB 0.540 69.425 68.868 0.028 0.000 1.054 103 T HN 0.704 nan 8.240 nan 0.000 0.533 104 P HA 0.202 nan 4.420 nan 0.000 0.269 104 P C 0.028 177.375 177.300 0.079 0.000 1.215 104 P CA -0.616 62.538 63.100 0.091 0.000 0.780 104 P CB 0.208 31.947 31.700 0.065 0.000 0.898 105 I N 2.608 123.226 120.570 0.080 0.000 2.775 105 I HA -0.026 4.145 4.170 0.001 0.000 0.290 105 I C 1.248 177.391 176.117 0.044 0.000 1.203 105 I CA 0.658 61.967 61.300 0.015 0.000 1.433 105 I CB -0.221 37.767 38.000 -0.019 0.000 1.354 105 I HN 0.340 nan 8.210 nan 0.000 0.579 106 R N 5.421 125.949 120.500 0.047 0.000 2.797 106 R HA 0.634 4.975 4.340 0.001 0.000 0.251 106 R C -0.630 175.704 176.300 0.058 0.000 1.107 106 R CA -1.188 54.969 56.100 0.095 0.000 1.084 106 R CB 0.920 31.356 30.300 0.226 0.000 1.205 106 R HN 0.431 nan 8.270 nan 0.000 0.515 107 M N 1.744 121.379 119.600 0.058 0.000 2.067 107 M HA 0.162 4.643 4.480 0.001 0.000 0.286 107 M C 0.471 176.727 176.300 -0.073 0.000 0.922 107 M CA -0.189 55.144 55.300 0.054 0.000 0.937 107 M CB 1.440 34.119 32.600 0.131 0.000 1.550 107 M HN 0.594 nan 8.290 nan 0.000 0.433 108 Q N 3.617 123.221 119.800 -0.327 0.000 2.378 108 Q HA 0.347 4.688 4.340 0.001 0.000 0.205 108 Q C 0.896 176.899 176.000 0.006 0.000 0.954 108 Q CA 0.639 56.130 55.803 -0.520 0.000 0.901 108 Q CB -0.103 28.186 28.738 -0.749 0.000 0.981 108 Q HN 1.015 nan 8.270 nan 0.000 0.483 109 G N 0.759 109.572 108.800 0.022 0.000 2.641 109 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 109 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 109 G C 0.291 174.742 174.900 -0.748 0.000 1.315 109 G CA -0.390 44.648 45.100 -0.104 0.000 0.907 109 G HN 0.707 nan 8.290 nan 0.000 0.572 110 G N -0.813 107.618 108.800 -0.615 0.000 3.401 110 G HA2 0.481 4.442 3.960 0.001 0.000 0.251 110 G HA3 0.481 4.442 3.960 0.001 0.000 0.251 110 G C 0.232 174.840 174.900 -0.487 0.000 0.960 110 G CA 1.166 45.796 45.100 -0.783 0.000 1.900 110 G HN 1.673 nan 8.290 nan 0.000 0.645 111 c N 0.527 118.848 118.600 -0.465 0.000 2.608 111 c HA 0.713 5.284 4.570 0.001 0.000 0.325 111 c C 0.940 174.946 174.090 -0.140 0.000 1.147 111 c CA -0.306 55.895 56.329 -0.212 0.000 1.359 111 c CB 1.011 43.487 42.510 -0.057 0.000 1.912 111 c HN 0.473 nan 8.230 nan 0.000 0.466 112 G N 3.854 112.621 108.800 -0.054 0.000 3.316 112 G HA2 0.328 4.289 3.960 0.001 0.000 0.255 112 G HA3 0.328 4.289 3.960 0.001 0.000 0.255 112 G C 0.758 175.844 174.900 0.310 0.000 0.880 112 G CA 0.440 45.601 45.100 0.102 0.000 1.956 112 G HN 1.287 nan 8.290 nan 0.000 0.634 113 S N -0.761 115.076 115.700 0.228 0.000 2.593 113 S HA 0.402 4.873 4.470 0.001 0.000 0.236 113 S C 2.014 176.603 174.600 -0.018 0.000 0.991 113 S CA 0.437 58.719 58.200 0.137 0.000 0.963 113 S CB 1.016 64.337 63.200 0.201 0.000 0.865 113 S HN 0.474 nan 8.310 nan 0.000 0.488 114 A N 3.052 125.969 122.820 0.161 0.000 1.940 114 A HA -0.078 4.242 4.320 0.001 0.000 0.219 114 A C 1.996 179.617 177.584 0.063 0.000 1.176 114 A CA 1.487 53.594 52.037 0.117 0.000 0.631 114 A CB -1.392 17.725 19.000 0.194 0.000 0.814 114 A HN 0.931 nan 8.150 nan 0.000 0.446 115 W N -0.443 120.925 121.300 0.114 0.000 2.304 115 W HA -0.236 4.425 4.660 0.001 0.000 0.315 115 W C 1.935 178.460 176.519 0.009 0.000 1.233 115 W CA 1.771 59.151 57.345 0.059 0.000 1.261 115 W CB -1.515 27.980 29.460 0.058 0.000 1.150 115 W HN 0.403 nan 8.180 nan 0.000 0.494 116 A N 0.363 122.543 122.820 -1.066 0.000 1.898 116 A HA -0.005 4.316 4.320 0.001 0.000 0.214 116 A C 1.906 179.156 177.584 -0.556 0.000 1.183 116 A CA 1.237 52.642 52.037 -1.054 0.000 0.622 116 A CB -1.336 16.729 19.000 -1.560 0.000 0.824 116 A HN 0.173 nan 8.150 nan 0.000 0.444 117 F N 1.531 121.193 119.950 -0.481 0.000 2.126 117 F HA -0.214 4.314 4.527 0.002 0.000 0.299 117 F C 3.021 178.684 175.800 -0.228 0.000 1.096 117 F CA 1.831 59.638 58.000 -0.323 0.000 1.255 117 F CB -0.437 38.401 39.000 -0.271 0.000 0.997 117 F HN 0.363 nan 8.300 nan 0.000 0.479 118 S N -0.497 115.184 115.700 -0.032 0.000 2.383 118 S HA -0.072 4.398 4.470 0.001 0.000 0.227 118 S C 2.415 176.984 174.600 -0.052 0.000 1.026 118 S CA 1.038 59.215 58.200 -0.040 0.000 0.981 118 S CB -1.379 61.804 63.200 -0.030 0.000 0.818 118 S HN 0.338 nan 8.310 nan 0.000 0.472 119 G N 1.374 110.119 108.800 -0.093 0.000 2.404 119 G HA2 -0.088 3.873 3.960 0.001 0.000 0.215 119 G HA3 -0.088 3.873 3.960 0.001 0.000 0.215 119 G C 1.455 176.296 174.900 -0.098 0.000 1.174 119 G CA 0.904 45.945 45.100 -0.097 0.000 0.780 119 G HN 0.462 nan 8.290 nan 0.000 0.537 120 V N 1.558 121.369 119.914 -0.172 0.000 2.407 120 V HA -0.128 3.993 4.120 0.001 0.000 0.248 120 V C 3.314 179.350 176.094 -0.096 0.000 1.055 120 V CA 1.968 64.166 62.300 -0.170 0.000 1.049 120 V CB -0.726 30.905 31.823 -0.320 0.000 0.662 120 V HN 0.475 nan 8.190 nan 0.000 0.455 121 A N -0.017 122.757 122.820 -0.077 0.000 1.902 121 A HA -0.121 4.200 4.320 0.001 0.000 0.217 121 A C 2.435 180.036 177.584 0.028 0.000 1.181 121 A CA 2.059 54.086 52.037 -0.016 0.000 0.623 121 A CB -0.765 18.235 19.000 0.001 0.000 0.818 121 A HN 0.567 nan 8.150 nan 0.000 0.443 122 A N -1.033 121.805 122.820 0.029 0.000 1.902 122 A HA -0.087 4.234 4.320 0.001 0.000 0.217 122 A C 2.315 179.955 177.584 0.094 0.000 1.181 122 A CA 2.329 54.406 52.037 0.066 0.000 0.623 122 A CB -1.228 17.811 19.000 0.064 0.000 0.818 122 A HN 0.434 nan 8.150 nan 0.000 0.443 123 T N -0.091 114.512 114.554 0.082 0.000 2.737 123 T HA -0.120 4.231 4.350 0.001 0.000 0.265 123 T C 1.779 176.623 174.700 0.241 0.000 1.038 123 T CA 1.603 63.798 62.100 0.159 0.000 1.144 123 T CB -0.270 68.676 68.868 0.129 0.000 0.866 123 T HN 0.648 nan 8.240 nan 0.000 0.434 124 E N 0.867 121.139 120.200 0.120 0.000 2.085 124 E HA -0.122 4.229 4.350 0.001 0.000 0.194 124 E C 2.459 179.153 176.600 0.156 0.000 0.994 124 E CA 1.169 57.628 56.400 0.098 0.000 0.801 124 E CB -0.178 29.521 29.700 -0.002 0.000 0.743 124 E HN 0.321 nan 8.360 nan 0.000 0.453 125 S N 0.256 116.036 115.700 0.133 0.000 2.368 125 S HA -0.167 4.304 4.470 0.001 0.000 0.225 125 S C 2.098 176.801 174.600 0.172 0.000 1.030 125 S CA 1.161 59.442 58.200 0.135 0.000 0.999 125 S CB -0.153 63.119 63.200 0.120 0.000 0.844 125 S HN 0.340 nan 8.310 nan 0.000 0.459 126 A N -0.115 122.821 122.820 0.194 0.000 1.933 126 A HA -0.035 4.286 4.320 0.001 0.000 0.218 126 A C 1.930 179.634 177.584 0.199 0.000 1.175 126 A CA 1.583 53.752 52.037 0.220 0.000 0.628 126 A CB -1.111 17.968 19.000 0.132 0.000 0.814 126 A HN 0.687 nan 8.150 nan 0.000 0.444 127 Y N -0.110 120.269 120.300 0.131 0.000 2.224 127 Y HA -0.133 4.417 4.550 0.001 0.000 0.289 127 Y C 2.201 178.158 175.900 0.095 0.000 1.146 127 Y CA 1.560 59.726 58.100 0.111 0.000 1.182 127 Y CB -0.278 38.213 38.460 0.052 0.000 0.983 127 Y HN 0.203 nan 8.280 nan 0.000 0.524 128 L N -1.282 120.070 121.223 0.216 0.000 2.027 128 L HA -0.213 4.128 4.340 0.001 0.000 0.206 128 L C 2.655 179.571 176.870 0.077 0.000 1.074 128 L CA 1.108 56.023 54.840 0.126 0.000 0.745 128 L CB -0.770 41.345 42.059 0.094 0.000 0.898 128 L HN 0.201 nan 8.230 nan 0.000 0.433 129 A N -1.024 121.835 122.820 0.065 0.000 1.898 129 A HA -0.207 4.114 4.320 0.001 0.000 0.216 129 A C 1.887 179.306 177.584 -0.275 0.000 1.181 129 A CA 1.547 53.533 52.037 -0.085 0.000 0.620 129 A CB -0.577 18.370 19.000 -0.088 0.000 0.819 129 A HN 0.418 nan 8.150 nan 0.000 0.442 130 Y N -1.523 118.784 120.300 0.012 0.000 2.507 130 Y HA 0.201 4.752 4.550 0.001 0.000 0.263 130 Y C 2.162 178.060 175.900 -0.004 0.000 1.093 130 Y CA 0.637 58.725 58.100 -0.020 0.000 1.285 130 Y CB 0.447 38.865 38.460 -0.069 0.000 1.115 130 Y HN 0.176 nan 8.280 nan 0.000 0.533 131 R N -0.628 119.956 120.500 0.140 0.000 2.531 131 R HA 0.082 4.423 4.340 0.001 0.000 0.316 131 R C -0.362 176.006 176.300 0.114 0.000 0.955 131 R CA 0.358 56.538 56.100 0.132 0.000 1.120 131 R CB 0.484 30.892 30.300 0.180 0.000 1.361 131 R HN -0.012 nan 8.270 nan 0.000 0.534 132 D N 2.589 123.042 120.400 0.089 0.000 2.701 132 D HA -0.218 4.423 4.640 0.001 0.000 0.235 132 D C -0.661 175.691 176.300 0.086 0.000 1.155 132 D CA 1.175 55.217 54.000 0.071 0.000 0.649 132 D CB -0.592 40.239 40.800 0.050 0.000 1.050 132 D HN 0.387 nan 8.370 nan 0.000 0.425 133 Q N 0.043 119.917 119.800 0.123 0.000 2.325 133 Q HA 0.512 4.852 4.340 0.001 0.000 0.270 133 Q C -1.097 174.942 176.000 0.065 0.000 1.020 133 Q CA -0.732 55.136 55.803 0.109 0.000 0.785 133 Q CB 1.178 30.024 28.738 0.181 0.000 1.259 133 Q HN 0.091 nan 8.270 nan 0.000 0.452 134 S N 4.350 120.057 115.700 0.010 0.000 2.489 134 S HA 0.511 4.981 4.470 0.001 0.000 0.277 134 S C -0.564 173.968 174.600 -0.113 0.000 1.230 134 S CA -0.369 57.815 58.200 -0.028 0.000 1.053 134 S CB 0.382 63.573 63.200 -0.015 0.000 0.955 134 S HN 0.544 nan 8.310 nan 0.000 0.488 135 L N 2.410 123.529 121.223 -0.173 0.000 2.388 135 L HA 0.537 4.878 4.340 0.001 0.000 0.264 135 L C -0.840 175.902 176.870 -0.213 0.000 0.998 135 L CA -0.782 53.878 54.840 -0.299 0.000 0.817 135 L CB 2.038 43.756 42.059 -0.569 0.000 1.338 135 L HN 0.455 nan 8.230 nan 0.000 0.414 136 D N 2.995 123.278 120.400 -0.197 0.000 2.461 136 D HA 0.434 5.075 4.640 0.001 0.000 0.240 136 D C -0.777 175.427 176.300 -0.160 0.000 1.094 136 D CA -0.228 53.685 54.000 -0.144 0.000 0.868 136 D CB 0.857 41.605 40.800 -0.086 0.000 1.062 136 D HN 0.266 nan 8.370 nan 0.000 0.530 137 L N 1.394 122.504 121.223 -0.188 0.000 2.439 137 L HA 0.597 4.937 4.340 0.001 0.000 0.259 137 L C 0.838 177.606 176.870 -0.171 0.000 1.129 137 L CA -1.162 53.580 54.840 -0.164 0.000 0.803 137 L CB 1.098 43.055 42.059 -0.170 0.000 1.161 137 L HN 0.400 nan 8.230 nan 0.000 0.462 138 A N 0.707 123.447 122.820 -0.134 0.000 2.798 138 A HA 0.278 4.599 4.320 0.001 0.000 0.316 138 A C 0.781 178.170 177.584 -0.324 0.000 1.506 138 A CA -0.454 51.481 52.037 -0.169 0.000 1.162 138 A CB -0.077 18.880 19.000 -0.071 0.000 1.138 138 A HN 0.869 nan 8.150 nan 0.000 0.532 139 E N 0.693 120.611 120.200 -0.470 0.000 2.171 139 E HA -0.276 4.075 4.350 0.001 0.000 0.197 139 E C 1.861 178.201 176.600 -0.433 0.000 0.997 139 E CA 1.841 57.851 56.400 -0.650 0.000 0.810 139 E CB -0.030 28.915 29.700 -1.258 0.000 0.738 139 E HN 0.827 nan 8.360 nan 0.000 0.467 140 Q N 0.663 120.308 119.800 -0.258 0.000 2.170 140 Q HA -0.195 4.146 4.340 0.001 0.000 0.203 140 Q C 1.895 177.519 176.000 -0.627 0.000 0.976 140 Q CA 1.777 57.447 55.803 -0.222 0.000 0.858 140 Q CB -0.068 28.602 28.738 -0.114 0.000 0.907 140 Q HN 0.440 nan 8.270 nan 0.000 0.433 141 E N -0.912 118.745 120.200 -0.906 0.000 2.077 141 E HA -0.199 4.152 4.350 0.001 0.000 0.193 141 E C 1.542 177.829 176.600 -0.522 0.000 0.989 141 E CA 1.113 57.001 56.400 -0.853 0.000 0.800 141 E CB -0.038 29.370 29.700 -0.487 0.000 0.746 141 E HN 0.336 nan 8.360 nan 0.000 0.452 142 L N 0.274 121.192 121.223 -0.507 0.000 2.017 142 L HA -0.185 4.156 4.340 0.001 0.000 0.208 142 L C 2.486 179.237 176.870 -0.198 0.000 1.073 142 L CA 1.085 55.636 54.840 -0.483 0.000 0.745 142 L CB -0.854 40.889 42.059 -0.526 0.000 0.894 142 L HN 0.086 nan 8.230 nan 0.000 0.432 143 V N -0.205 119.597 119.914 -0.188 0.000 2.324 143 V HA -0.325 3.796 4.120 0.001 0.000 0.250 143 V C 2.041 178.183 176.094 0.080 0.000 1.060 143 V CA 2.092 64.432 62.300 0.067 0.000 1.042 143 V CB -0.537 31.325 31.823 0.065 0.000 0.650 143 V HN 0.461 nan 8.190 nan 0.000 0.450 144 D N -1.590 118.798 120.400 -0.019 0.000 2.240 144 D HA -0.012 4.628 4.640 0.001 0.000 0.206 144 D C 1.873 178.185 176.300 0.020 0.000 0.963 144 D CA 1.246 55.271 54.000 0.042 0.000 0.863 144 D CB -0.021 40.855 40.800 0.127 0.000 0.973 144 D HN 0.486 nan 8.370 nan 0.000 0.501 145 c N 0.037 118.594 118.600 -0.071 0.000 2.935 145 c HA 0.487 5.058 4.570 0.001 0.000 0.308 145 c C 2.286 176.302 174.090 -0.123 0.000 1.263 145 c CA 0.103 56.398 56.329 -0.056 0.000 1.738 145 c CB 0.009 42.514 42.510 -0.009 0.000 2.237 145 c HN 0.292 nan 8.230 nan 0.000 0.600 146 A N -0.431 122.226 122.820 -0.271 0.000 2.169 146 A HA 0.349 4.670 4.320 0.001 0.000 0.210 146 A C 1.012 178.550 177.584 -0.076 0.000 1.168 146 A CA 0.625 52.571 52.037 -0.152 0.000 0.813 146 A CB -0.010 18.855 19.000 -0.226 0.000 0.861 146 A HN 0.389 nan 8.150 nan 0.000 0.481 147 S N -1.208 114.440 115.700 -0.087 0.000 2.542 147 S HA 0.402 4.873 4.470 0.001 0.000 0.293 147 S C 0.113 174.579 174.600 -0.224 0.000 1.089 147 S CA -0.504 57.523 58.200 -0.289 0.000 0.961 147 S CB 1.436 64.402 63.200 -0.389 0.000 1.062 147 S HN 0.368 nan 8.310 nan 0.000 0.483 148 Q N 1.358 120.944 119.800 -0.357 0.000 2.444 148 Q HA 0.068 4.409 4.340 0.001 0.000 0.206 148 Q C -0.580 175.371 176.000 -0.082 0.000 0.948 148 Q CA 0.545 56.239 55.803 -0.182 0.000 0.946 148 Q CB -0.048 28.622 28.738 -0.112 0.000 1.027 148 Q HN 0.828 nan 8.270 nan 0.000 0.513 149 H N -5.130 113.947 119.070 0.013 0.000 3.225 149 H HA 0.281 4.837 4.556 0.002 0.000 0.205 149 H C 0.687 176.123 175.328 0.181 0.000 1.314 149 H CA -0.315 55.792 56.048 0.098 0.000 1.336 149 H CB -0.519 29.250 29.762 0.012 0.000 2.276 149 H HN 0.054 nan 8.280 nan 0.000 0.535 150 G N -0.321 108.623 108.800 0.239 0.000 2.470 150 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 150 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 150 G C 0.970 176.183 174.900 0.521 0.000 1.121 150 G CA 1.064 46.435 45.100 0.452 0.000 0.766 150 G HN 0.597 nan 8.290 nan 0.000 0.553 151 c N -0.078 118.705 118.600 0.304 0.000 2.791 151 c HA 0.305 4.876 4.570 0.001 0.000 0.270 151 c C 1.178 175.199 174.090 -0.116 0.000 1.257 151 c CA -0.343 56.039 56.329 0.089 0.000 1.699 151 c CB -1.052 41.412 42.510 -0.076 0.000 1.904 151 c HN 0.532 nan 8.230 nan 0.000 0.603 152 H N 0.283 119.485 119.070 0.220 0.000 2.486 152 H HA 0.428 4.985 4.556 0.001 0.000 0.284 152 H C 1.117 176.535 175.328 0.150 0.000 1.103 152 H CA 0.871 57.003 56.048 0.140 0.000 1.089 152 H CB -0.135 29.658 29.762 0.052 0.000 1.603 152 H HN 0.403 nan 8.280 nan 0.000 0.557 153 G N 0.339 109.324 108.800 0.308 0.000 2.721 153 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 153 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 153 G C -1.174 173.692 174.900 -0.057 0.000 1.236 153 G CA -0.247 44.992 45.100 0.233 0.000 0.786 153 G HN 0.357 nan 8.290 nan 0.000 0.616 154 D N -1.278 118.837 120.400 -0.475 0.000 2.851 154 D HA 0.668 5.309 4.640 0.001 0.000 0.339 154 D C 0.685 176.732 176.300 -0.421 0.000 1.347 154 D CA 0.481 54.063 54.000 -0.697 0.000 0.888 154 D CB 1.210 41.065 40.800 -1.575 0.000 1.431 154 D HN 1.064 nan 8.370 nan 0.000 0.509 155 T N -0.694 113.555 114.554 -0.508 0.000 2.913 155 T HA 0.413 4.764 4.350 0.001 0.000 0.287 155 T C 1.996 176.561 174.700 -0.226 0.000 1.008 155 T CA -0.496 61.272 62.100 -0.553 0.000 1.067 155 T CB 0.713 68.992 68.868 -0.982 0.000 0.996 155 T HN 0.360 nan 8.240 nan 0.000 0.513 156 I N 2.015 122.502 120.570 -0.137 0.000 2.163 156 I HA -0.048 4.123 4.170 0.001 0.000 0.243 156 I C -0.492 175.385 176.117 -0.400 0.000 1.085 156 I CA 0.845 62.049 61.300 -0.161 0.000 1.347 156 I CB -1.171 36.684 38.000 -0.243 0.000 1.044 156 I HN 0.548 nan 8.210 nan 0.000 0.408 157 P HA -0.200 nan 4.420 nan 0.000 0.218 157 P C 1.504 178.620 177.300 -0.306 0.000 1.148 157 P CA 1.500 64.282 63.100 -0.531 0.000 0.822 157 P CB -0.187 31.320 31.700 -0.321 0.000 0.784 158 R N 0.022 120.377 120.500 -0.242 0.000 2.091 158 R HA -0.095 4.246 4.340 0.001 0.000 0.238 158 R C 2.450 178.772 176.300 0.035 0.000 1.136 158 R CA 2.092 58.112 56.100 -0.133 0.000 0.959 158 R CB -1.248 28.890 30.300 -0.269 0.000 0.856 158 R HN 0.167 nan 8.270 nan 0.000 0.437 159 G N 0.526 109.428 108.800 0.171 0.000 2.402 159 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 159 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 159 G C 1.457 176.362 174.900 0.009 0.000 1.162 159 G CA 0.855 46.077 45.100 0.203 0.000 0.777 159 G HN 0.294 nan 8.290 nan 0.000 0.539 160 I N 0.465 120.929 120.570 -0.176 0.000 2.315 160 I HA -0.084 4.087 4.170 0.001 0.000 0.248 160 I C 2.676 178.635 176.117 -0.262 0.000 1.117 160 I CA 0.752 61.873 61.300 -0.298 0.000 1.404 160 I CB -0.124 37.508 38.000 -0.615 0.000 1.071 160 I HN 0.124 nan 8.210 nan 0.000 0.419 161 E N 0.350 120.410 120.200 -0.233 0.000 2.118 161 E HA -0.274 4.077 4.350 0.001 0.000 0.195 161 E C 2.034 178.639 176.600 0.009 0.000 0.992 161 E CA 1.523 57.886 56.400 -0.061 0.000 0.804 161 E CB -0.355 29.406 29.700 0.102 0.000 0.741 161 E HN 0.574 nan 8.360 nan 0.000 0.458 162 Y N 1.134 121.424 120.300 -0.016 0.000 2.200 162 Y HA -0.159 4.392 4.550 0.001 0.000 0.290 162 Y C 2.216 178.117 175.900 0.002 0.000 1.137 162 Y CA 1.297 59.418 58.100 0.034 0.000 1.163 162 Y CB -0.148 38.336 38.460 0.039 0.000 0.988 162 Y HN -0.082 nan 8.280 nan 0.000 0.518 163 I N 0.251 120.910 120.570 0.149 0.000 2.226 163 I HA -0.344 3.827 4.170 0.001 0.000 0.245 163 I C 2.620 178.721 176.117 -0.027 0.000 1.100 163 I CA 1.785 63.131 61.300 0.076 0.000 1.374 163 I CB -0.514 37.526 38.000 0.066 0.000 1.057 163 I HN 0.350 nan 8.210 nan 0.000 0.413 164 Q N 0.264 120.004 119.800 -0.099 0.000 2.050 164 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 164 Q C 2.247 178.132 176.000 -0.191 0.000 0.980 164 Q CA 1.629 57.329 55.803 -0.171 0.000 0.840 164 Q CB 0.034 28.605 28.738 -0.280 0.000 0.898 164 Q HN 0.567 nan 8.270 nan 0.000 0.424 165 H N -0.565 118.469 119.070 -0.059 0.000 2.415 165 H HA 0.096 4.653 4.556 0.001 0.000 0.297 165 H C 1.300 176.524 175.328 -0.173 0.000 1.048 165 H CA 1.037 57.025 56.048 -0.099 0.000 1.365 165 H CB 0.336 30.041 29.762 -0.094 0.000 1.421 165 H HN 0.354 nan 8.280 nan 0.000 0.533 166 N N -0.144 118.437 118.700 -0.199 0.000 2.397 166 N HA 0.102 4.843 4.740 0.001 0.000 0.190 166 N C 0.915 176.300 175.510 -0.207 0.000 1.099 166 N CA 0.855 53.713 53.050 -0.320 0.000 0.876 166 N CB 1.801 39.818 38.487 -0.783 0.000 1.143 166 N HN 0.322 nan 8.380 nan 0.000 0.468 167 G N 1.131 109.848 108.800 -0.137 0.000 2.846 167 G HA2 -0.182 3.779 3.960 0.001 0.000 0.660 167 G HA3 -0.182 3.779 3.960 0.001 0.000 0.660 167 G C -0.871 174.074 174.900 0.075 0.000 1.464 167 G CA -0.152 44.944 45.100 -0.007 0.000 0.891 167 G HN 0.288 nan 8.290 nan 0.000 0.552 168 V N 1.030 121.030 119.914 0.143 0.000 2.789 168 V HA 0.779 4.899 4.120 0.001 0.000 0.311 168 V C 0.893 177.094 176.094 0.177 0.000 1.073 168 V CA 0.156 62.561 62.300 0.174 0.000 0.921 168 V CB 1.721 33.617 31.823 0.121 0.000 1.009 168 V HN 2.142 nan 8.190 nan 0.000 0.426 169 V N 3.910 123.920 119.914 0.161 0.000 3.264 169 V HA 0.528 4.648 4.120 0.001 0.000 0.304 169 V C 0.226 176.432 176.094 0.186 0.000 1.086 169 V CA -0.391 62.013 62.300 0.174 0.000 1.090 169 V CB 0.554 32.463 31.823 0.144 0.000 1.112 169 V HN 0.984 nan 8.190 nan 0.000 0.472 170 Q N -0.023 119.928 119.800 0.251 0.000 2.368 170 Q HA 0.151 4.492 4.340 0.001 0.000 0.237 170 Q C 0.978 177.112 176.000 0.224 0.000 0.987 170 Q CA 0.054 55.971 55.803 0.190 0.000 0.896 170 Q CB 0.969 29.841 28.738 0.224 0.000 1.241 170 Q HN 0.918 nan 8.270 nan 0.000 0.485 171 E N 0.883 121.134 120.200 0.084 0.000 2.086 171 E HA -0.259 4.092 4.350 0.001 0.000 0.200 171 E C 1.718 178.372 176.600 0.090 0.000 1.012 171 E CA 2.305 58.743 56.400 0.064 0.000 0.812 171 E CB -0.070 29.634 29.700 0.007 0.000 0.743 171 E HN 0.677 nan 8.360 nan 0.000 0.453 172 S N -1.163 114.547 115.700 0.017 0.000 2.442 172 S HA -0.184 4.287 4.470 0.001 0.000 0.236 172 S C 1.713 176.220 174.600 -0.154 0.000 1.007 172 S CA 1.135 59.264 58.200 -0.118 0.000 0.965 172 S CB -0.617 62.417 63.200 -0.277 0.000 0.773 172 S HN 0.407 nan 8.310 nan 0.000 0.504 173 Y N -0.240 120.111 120.300 0.083 0.000 2.523 173 Y HA 0.366 4.917 4.550 0.001 0.000 0.279 173 Y C 0.701 176.680 175.900 0.131 0.000 1.139 173 Y CA -0.116 58.036 58.100 0.087 0.000 1.296 173 Y CB 0.045 38.562 38.460 0.096 0.000 1.045 173 Y HN 0.452 nan 8.280 nan 0.000 0.538 174 Y N 1.669 122.055 120.300 0.142 0.000 2.555 174 Y HA 0.209 4.760 4.550 0.002 0.000 0.307 174 Y C -0.276 175.668 175.900 0.073 0.000 1.138 174 Y CA -1.348 56.811 58.100 0.098 0.000 1.335 174 Y CB 0.161 38.682 38.460 0.102 0.000 1.115 174 Y HN -0.050 nan 8.280 nan 0.000 0.565 175 R N 1.236 121.911 120.500 0.292 0.000 2.643 175 R HA 0.077 4.418 4.340 0.001 0.000 0.270 175 R C -1.168 175.262 176.300 0.218 0.000 1.061 175 R CA -0.266 55.951 56.100 0.195 0.000 1.107 175 R CB 0.673 31.043 30.300 0.116 0.000 0.999 175 R HN 0.491 nan 8.270 nan 0.000 0.460 176 Y N 3.195 123.526 120.300 0.050 0.000 2.377 176 Y HA 0.165 4.716 4.550 0.001 0.000 0.330 176 Y C 0.775 176.710 175.900 0.059 0.000 1.108 176 Y CA -0.141 57.982 58.100 0.039 0.000 1.308 176 Y CB 1.205 39.691 38.460 0.044 0.000 1.216 176 Y HN 0.514 nan 8.280 nan 0.000 0.518 177 V N 2.235 121.843 119.914 -0.509 0.000 3.432 177 V HA 0.475 4.596 4.120 0.001 0.000 0.298 177 V C 0.874 176.630 176.094 -0.564 0.000 1.464 177 V CA -0.130 61.931 62.300 -0.399 0.000 1.046 177 V CB -0.555 31.172 31.823 -0.159 0.000 0.887 177 V HN 1.337 nan 8.190 nan 0.000 0.441 178 A N 1.313 123.459 122.820 -1.123 0.000 2.822 178 A HA -0.212 4.109 4.320 0.001 0.000 0.287 178 A C 0.542 177.958 177.584 -0.280 0.000 1.479 178 A CA 1.779 53.422 52.037 -0.656 0.000 0.779 178 A CB -2.007 16.775 19.000 -0.364 0.000 1.022 178 A HN 1.350 nan 8.150 nan 0.000 0.532 179 R N -1.656 118.712 120.500 -0.221 0.000 2.692 179 R HA 0.654 4.995 4.340 0.001 0.000 0.269 179 R C -0.874 175.412 176.300 -0.024 0.000 1.030 179 R CA -0.915 55.131 56.100 -0.089 0.000 0.882 179 R CB 0.843 31.101 30.300 -0.071 0.000 1.250 179 R HN 0.263 nan 8.270 nan 0.000 0.465 180 E N 1.501 121.722 120.200 0.034 0.000 2.316 180 E HA 0.107 4.457 4.350 0.001 0.000 0.275 180 E C -0.634 176.003 176.600 0.062 0.000 1.029 180 E CA -0.037 56.407 56.400 0.074 0.000 0.871 180 E CB 1.176 30.949 29.700 0.122 0.000 1.022 180 E HN 0.351 nan 8.360 nan 0.000 0.418 181 Q N 1.003 120.848 119.800 0.075 0.000 2.496 181 Q HA 0.353 4.694 4.340 0.001 0.000 0.286 181 Q C -0.670 175.382 176.000 0.086 0.000 1.103 181 Q CA -0.936 54.913 55.803 0.077 0.000 0.813 181 Q CB 1.959 30.756 28.738 0.098 0.000 1.444 181 Q HN 0.425 nan 8.270 nan 0.000 0.443 182 S N 0.077 115.818 115.700 0.069 0.000 2.558 182 S HA -0.008 4.462 4.470 0.001 0.000 0.288 182 S C 0.069 174.729 174.600 0.100 0.000 1.318 182 S CA -0.510 57.730 58.200 0.066 0.000 1.056 182 S CB 0.234 63.458 63.200 0.041 0.000 0.853 182 S HN 0.689 nan 8.310 nan 0.000 0.505 183 c N 6.995 125.659 118.600 0.107 0.000 2.657 183 c HA 0.364 4.935 4.570 0.001 0.000 0.404 183 c C 0.675 174.840 174.090 0.124 0.000 1.369 183 c CA -0.451 55.975 56.329 0.162 0.000 1.665 183 c CB -1.729 40.861 42.510 0.133 0.000 2.453 183 c HN 0.939 nan 8.230 nan 0.000 0.599 184 R N 3.818 124.388 120.500 0.116 0.000 2.528 184 R HA 0.518 4.859 4.340 0.001 0.000 0.271 184 R C 0.077 176.385 176.300 0.014 0.000 1.056 184 R CA -0.235 55.803 56.100 -0.104 0.000 1.117 184 R CB 0.678 30.655 30.300 -0.538 0.000 1.085 184 R HN 0.673 nan 8.270 nan 0.000 0.530 185 R N 1.879 122.367 120.500 -0.020 0.000 2.681 185 R HA 0.233 4.573 4.340 0.001 0.000 0.277 185 R C -2.209 174.094 176.300 0.006 0.000 1.563 185 R CA -1.383 54.742 56.100 0.042 0.000 1.673 185 R CB 0.799 31.128 30.300 0.047 0.000 1.258 185 R HN 0.513 nan 8.270 nan 0.000 0.650 186 P HA -0.033 nan 4.420 nan 0.000 0.269 186 P C -0.722 176.570 177.300 -0.013 0.000 1.215 186 P CA -0.167 62.933 63.100 0.000 0.000 0.780 186 P CB 0.754 32.481 31.700 0.045 0.000 0.898 187 N N 0.820 119.509 118.700 -0.019 0.000 2.439 187 N HA 0.386 5.127 4.740 0.001 0.000 0.243 187 N C -1.020 174.404 175.510 -0.143 0.000 1.088 187 N CA -0.212 52.806 53.050 -0.053 0.000 0.940 187 N CB 0.049 38.523 38.487 -0.023 0.000 1.180 187 N HN 0.534 nan 8.380 nan 0.000 0.505 188 A N 2.969 125.647 122.820 -0.236 0.000 2.610 188 A HA 0.203 4.524 4.320 0.001 0.000 0.291 188 A C -0.912 176.484 177.584 -0.314 0.000 1.086 188 A CA -0.721 51.027 52.037 -0.482 0.000 0.677 188 A CB 1.287 19.651 19.000 -1.060 0.000 1.278 188 A HN 0.671 nan 8.150 nan 0.000 0.414 189 Q N 0.657 120.274 119.800 -0.305 0.000 2.330 189 Q HA 0.296 4.637 4.340 0.001 0.000 0.279 189 Q C -0.385 175.457 176.000 -0.264 0.000 1.024 189 Q CA 0.442 56.082 55.803 -0.271 0.000 0.900 189 Q CB 0.397 28.972 28.738 -0.271 0.000 1.221 189 Q HN 0.564 nan 8.270 nan 0.000 0.396 190 R N 3.090 123.399 120.500 -0.318 0.000 2.460 190 R HA 0.406 4.747 4.340 0.001 0.000 0.303 190 R C -1.153 174.906 176.300 -0.401 0.000 0.968 190 R CA -0.447 55.539 56.100 -0.190 0.000 0.889 190 R CB 1.154 31.392 30.300 -0.104 0.000 1.123 190 R HN 0.471 nan 8.270 nan 0.000 0.455 191 F N 0.530 120.461 119.950 -0.031 0.000 2.444 191 F HA 0.541 5.069 4.527 0.001 0.000 0.342 191 F C 0.940 176.779 175.800 0.065 0.000 1.121 191 F CA -0.364 57.632 58.000 -0.007 0.000 0.997 191 F CB 2.105 40.990 39.000 -0.193 0.000 1.130 191 F HN 0.593 nan 8.300 nan 0.000 0.454 192 G N 2.569 111.523 108.800 0.257 0.000 3.211 192 G HA2 0.826 4.787 3.960 0.001 0.000 0.262 192 G HA3 0.826 4.787 3.960 0.001 0.000 0.262 192 G C -1.207 173.821 174.900 0.213 0.000 1.352 192 G CA -0.912 44.293 45.100 0.176 0.000 1.004 192 G HN 0.707 nan 8.290 nan 0.000 0.559 193 I N -3.285 117.340 120.570 0.091 0.000 2.969 193 I HA 0.575 4.746 4.170 0.001 0.000 0.307 193 I C 0.587 176.702 176.117 -0.003 0.000 1.149 193 I CA -0.886 60.435 61.300 0.036 0.000 1.008 193 I CB 2.067 40.093 38.000 0.045 0.000 1.232 193 I HN 0.339 nan 8.210 nan 0.000 0.435 194 S N 1.706 117.386 115.700 -0.033 0.000 2.362 194 S HA 0.047 4.517 4.470 0.001 0.000 0.221 194 S C 0.533 175.119 174.600 -0.022 0.000 1.032 194 S CA 0.818 58.996 58.200 -0.037 0.000 0.973 194 S CB -0.349 62.812 63.200 -0.064 0.000 0.849 194 S HN 0.832 nan 8.310 nan 0.000 0.465 195 N N -1.481 117.217 118.700 -0.002 0.000 3.308 195 N HA 0.392 5.133 4.740 0.001 0.000 0.276 195 N C -2.165 173.423 175.510 0.130 0.000 1.533 195 N CA -0.660 52.402 53.050 0.021 0.000 0.878 195 N CB 1.322 39.783 38.487 -0.043 0.000 1.566 195 N HN 0.225 nan 8.380 nan 0.000 0.546 196 Y N -1.293 119.001 120.300 -0.009 0.000 2.670 196 Y HA 0.781 5.332 4.550 0.001 0.000 0.334 196 Y C -1.099 174.838 175.900 0.061 0.000 1.185 196 Y CA -1.033 57.087 58.100 0.034 0.000 1.053 196 Y CB 0.655 39.149 38.460 0.057 0.000 1.298 196 Y HN 0.751 nan 8.280 nan 0.000 0.459 197 c N 0.309 118.999 118.600 0.149 0.000 3.241 197 c HA 0.730 5.301 4.570 0.001 0.000 0.312 197 c C -1.221 172.991 174.090 0.203 0.000 1.350 197 c CA -0.824 55.524 56.329 0.032 0.000 1.415 197 c CB 1.585 44.093 42.510 -0.004 0.000 1.770 197 c HN 1.153 nan 8.230 nan 0.000 0.466 198 Q N 0.857 120.716 119.800 0.098 0.000 2.293 198 Q HA 0.648 4.989 4.340 0.001 0.000 0.261 198 Q C -0.924 175.066 176.000 -0.016 0.000 0.960 198 Q CA -0.559 55.219 55.803 -0.043 0.000 0.882 198 Q CB 1.079 29.790 28.738 -0.046 0.000 1.275 198 Q HN 0.768 nan 8.270 nan 0.000 0.445 199 I N 4.850 125.380 120.570 -0.066 0.000 2.421 199 I HA 0.118 4.289 4.170 0.001 0.000 0.291 199 I C -0.887 175.261 176.117 0.052 0.000 1.089 199 I CA 0.147 61.439 61.300 -0.012 0.000 1.354 199 I CB -0.050 37.921 38.000 -0.048 0.000 1.413 199 I HN 0.599 nan 8.210 nan 0.000 0.513 200 Y N 8.274 128.538 120.300 -0.060 0.000 2.480 200 Y HA 0.408 4.959 4.550 0.001 0.000 0.329 200 Y C -2.594 173.289 175.900 -0.029 0.000 1.127 200 Y CA -2.047 56.024 58.100 -0.048 0.000 1.037 200 Y CB 1.677 40.118 38.460 -0.032 0.000 1.320 200 Y HN 0.390 nan 8.280 nan 0.000 0.446 201 P HA 0.226 nan 4.420 nan 0.000 0.268 201 P C -2.794 174.270 177.300 -0.394 0.000 1.204 201 P CA -0.874 61.625 63.100 -1.001 0.000 0.768 201 P CB 0.311 31.592 31.700 -0.698 0.000 0.842 202 P HA 0.210 nan 4.420 nan 0.000 0.284 202 P C -0.977 176.256 177.300 -0.111 0.000 1.253 202 P CA -0.247 62.766 63.100 -0.144 0.000 0.800 202 P CB 1.022 32.651 31.700 -0.119 0.000 0.961 203 N N 0.275 118.939 118.700 -0.060 0.000 2.825 203 N HA 0.429 5.170 4.740 0.001 0.000 0.253 203 N C 0.541 176.084 175.510 0.055 0.000 1.426 203 N CA -0.818 52.225 53.050 -0.011 0.000 0.851 203 N CB 0.110 38.581 38.487 -0.027 0.000 1.470 203 N HN 0.149 nan 8.380 nan 0.000 0.517 204 A N 0.347 123.242 122.820 0.126 0.000 1.933 204 A HA -0.172 4.148 4.320 0.001 0.000 0.218 204 A C 1.533 179.209 177.584 0.153 0.000 1.175 204 A CA 1.525 53.732 52.037 0.283 0.000 0.628 204 A CB -0.976 18.154 19.000 0.216 0.000 0.814 204 A HN 0.713 nan 8.150 nan 0.000 0.444 205 N N 0.147 118.864 118.700 0.029 0.000 2.120 205 N HA -0.129 4.612 4.740 0.001 0.000 0.188 205 N C 1.602 177.111 175.510 -0.001 0.000 1.024 205 N CA 1.514 54.552 53.050 -0.021 0.000 0.852 205 N CB -0.322 38.146 38.487 -0.031 0.000 1.003 205 N HN 0.575 nan 8.380 nan 0.000 0.424 206 K N 0.536 120.941 120.400 0.008 0.000 2.097 206 K HA 0.010 4.331 4.320 0.001 0.000 0.205 206 K C 2.092 178.704 176.600 0.019 0.000 1.050 206 K CA 0.718 57.008 56.287 0.005 0.000 0.938 206 K CB -0.109 32.382 32.500 -0.016 0.000 0.718 206 K HN 0.174 nan 8.250 nan 0.000 0.442 207 I N 0.910 121.497 120.570 0.028 0.000 2.226 207 I HA -0.281 3.890 4.170 0.001 0.000 0.245 207 I C 2.437 178.603 176.117 0.081 0.000 1.100 207 I CA 1.249 62.548 61.300 -0.000 0.000 1.374 207 I CB -0.221 37.686 38.000 -0.154 0.000 1.057 207 I HN 0.125 nan 8.210 nan 0.000 0.413 208 R N 0.397 120.952 120.500 0.091 0.000 2.083 208 R HA -0.244 4.097 4.340 0.001 0.000 0.237 208 R C 2.281 178.639 176.300 0.097 0.000 1.137 208 R CA 1.839 57.899 56.100 -0.067 0.000 0.951 208 R CB -0.383 29.610 30.300 -0.512 0.000 0.851 208 R HN 0.253 nan 8.270 nan 0.000 0.434 209 E N 0.855 121.090 120.200 0.059 0.000 2.106 209 E HA -0.113 4.238 4.350 0.001 0.000 0.192 209 E C 1.762 178.428 176.600 0.110 0.000 0.984 209 E CA 1.471 57.923 56.400 0.087 0.000 0.806 209 E CB -0.121 29.609 29.700 0.049 0.000 0.750 209 E HN 0.330 nan 8.360 nan 0.000 0.458 210 A N 0.445 123.323 122.820 0.096 0.000 1.902 210 A HA -0.119 4.201 4.320 0.001 0.000 0.217 210 A C 2.296 179.971 177.584 0.151 0.000 1.181 210 A CA 1.387 53.485 52.037 0.102 0.000 0.623 210 A CB -0.725 18.318 19.000 0.072 0.000 0.818 210 A HN 0.348 nan 8.150 nan 0.000 0.443 211 L N -0.802 120.536 121.223 0.191 0.000 2.046 211 L HA -0.199 4.142 4.340 0.001 0.000 0.208 211 L C 3.111 180.161 176.870 0.301 0.000 1.077 211 L CA 1.060 56.048 54.840 0.246 0.000 0.747 211 L CB -0.513 41.740 42.059 0.324 0.000 0.896 211 L HN 0.440 nan 8.230 nan 0.000 0.432 212 A N -0.564 122.432 122.820 0.292 0.000 1.902 212 A HA -0.256 4.064 4.320 0.001 0.000 0.217 212 A C 2.213 179.931 177.584 0.223 0.000 1.181 212 A CA 1.661 53.874 52.037 0.293 0.000 0.623 212 A CB -0.429 18.708 19.000 0.228 0.000 0.818 212 A HN 0.500 nan 8.150 nan 0.000 0.443 213 Q N -1.241 118.647 119.800 0.146 0.000 2.137 213 Q HA -0.082 4.259 4.340 0.001 0.000 0.198 213 Q C 2.072 178.102 176.000 0.050 0.000 0.960 213 Q CA 1.774 57.620 55.803 0.071 0.000 0.847 213 Q CB -0.092 28.694 28.738 0.079 0.000 0.915 213 Q HN 0.874 nan 8.270 nan 0.000 0.448 214 T N -4.912 109.724 114.554 0.136 0.000 2.971 214 T HA 0.054 4.405 4.350 0.001 0.000 0.252 214 T C 0.219 175.037 174.700 0.197 0.000 1.022 214 T CA -0.073 62.155 62.100 0.214 0.000 0.980 214 T CB -0.081 68.936 68.868 0.248 0.000 1.044 214 T HN 0.364 nan 8.240 nan 0.000 0.501 215 H N 0.830 119.940 119.070 0.067 0.000 2.776 215 H HA -0.125 4.432 4.556 0.001 0.000 0.300 215 H C -0.738 174.624 175.328 0.056 0.000 1.161 215 H CA 0.189 56.254 56.048 0.027 0.000 1.147 215 H CB -1.637 28.091 29.762 -0.056 0.000 1.366 215 H HN 0.369 nan 8.280 nan 0.000 0.397 216 S N -0.110 115.720 115.700 0.218 0.000 2.500 216 S HA 0.621 5.092 4.470 0.001 0.000 0.301 216 S C 0.204 174.889 174.600 0.142 0.000 1.092 216 S CA -0.276 58.031 58.200 0.180 0.000 1.030 216 S CB 2.024 65.350 63.200 0.210 0.000 1.031 216 S HN 0.524 nan 8.310 nan 0.000 0.483 217 A N 3.091 125.983 122.820 0.121 0.000 2.565 217 A HA 0.342 4.663 4.320 0.001 0.000 0.237 217 A C -0.123 177.512 177.584 0.085 0.000 1.053 217 A CA 0.205 52.301 52.037 0.098 0.000 0.755 217 A CB -0.402 18.654 19.000 0.093 0.000 0.980 217 A HN 0.798 nan 8.150 nan 0.000 0.506 218 I N 1.976 122.580 120.570 0.056 0.000 2.354 218 I HA 0.414 4.585 4.170 0.001 0.000 0.292 218 I C 0.754 176.891 176.117 0.034 0.000 0.989 218 I CA -0.252 61.075 61.300 0.046 0.000 1.188 218 I CB 1.645 39.641 38.000 -0.007 0.000 1.342 218 I HN 0.726 nan 8.210 nan 0.000 0.457 219 A N 7.118 129.996 122.820 0.098 0.000 2.366 219 A HA 0.651 4.972 4.320 0.001 0.000 0.272 219 A C -0.186 177.501 177.584 0.172 0.000 1.135 219 A CA -0.279 51.823 52.037 0.109 0.000 0.804 219 A CB 0.460 19.539 19.000 0.133 0.000 1.064 219 A HN 0.637 nan 8.150 nan 0.000 0.499 220 V N 0.560 120.520 119.914 0.077 0.000 3.159 220 V HA 0.713 4.833 4.120 0.001 0.000 0.308 220 V C -0.723 175.404 176.094 0.055 0.000 1.190 220 V CA -1.129 61.218 62.300 0.077 0.000 1.037 220 V CB 1.779 33.547 31.823 -0.093 0.000 1.060 220 V HN 0.638 nan 8.190 nan 0.000 0.437 221 I N 3.223 123.853 120.570 0.101 0.000 2.412 221 I HA 0.598 4.769 4.170 0.001 0.000 0.296 221 I C -0.078 176.037 176.117 -0.002 0.000 0.987 221 I CA -0.450 60.875 61.300 0.041 0.000 1.180 221 I CB 1.503 39.505 38.000 0.003 0.000 1.340 221 I HN 0.870 nan 8.210 nan 0.000 0.455 222 I N 1.244 121.784 120.570 -0.050 0.000 2.689 222 I HA 0.848 5.019 4.170 0.001 0.000 0.299 222 I C 0.002 176.008 176.117 -0.186 0.000 1.059 222 I CA -0.789 60.458 61.300 -0.087 0.000 1.055 222 I CB 2.331 40.272 38.000 -0.099 0.000 1.243 222 I HN 0.542 nan 8.210 nan 0.000 0.425 223 G N 5.917 114.529 108.800 -0.313 0.000 2.468 223 G HA2 0.660 4.621 3.960 0.001 0.000 0.315 223 G HA3 0.660 4.621 3.960 0.001 0.000 0.315 223 G C -0.817 173.803 174.900 -0.467 0.000 1.203 223 G CA -0.536 44.131 45.100 -0.721 0.000 0.962 223 G HN 0.575 nan 8.290 nan 0.000 0.476 224 I N 2.243 122.534 120.570 -0.465 0.000 2.315 224 I HA 0.246 4.417 4.170 0.001 0.000 0.291 224 I C 0.925 176.903 176.117 -0.232 0.000 1.006 224 I CA -0.462 60.634 61.300 -0.341 0.000 1.265 224 I CB 1.971 39.730 38.000 -0.402 0.000 1.387 224 I HN 0.500 nan 8.210 nan 0.000 0.475 225 K N 2.463 122.774 120.400 -0.148 0.000 2.308 225 K HA 0.057 4.378 4.320 0.001 0.000 0.197 225 K C 0.169 176.755 176.600 -0.023 0.000 1.049 225 K CA 0.312 56.548 56.287 -0.086 0.000 0.991 225 K CB 0.306 32.756 32.500 -0.083 0.000 0.836 225 K HN 0.462 nan 8.250 nan 0.000 0.500 226 D N 1.470 121.873 120.400 0.005 0.000 2.493 226 D HA 0.136 4.777 4.640 0.001 0.000 0.235 226 D C 0.840 177.201 176.300 0.102 0.000 1.117 226 D CA -0.139 53.893 54.000 0.054 0.000 0.930 226 D CB 0.444 41.289 40.800 0.076 0.000 1.010 226 D HN -0.019 nan 8.370 nan 0.000 0.514 227 L N 1.504 122.780 121.223 0.089 0.000 2.046 227 L HA -0.111 4.230 4.340 0.001 0.000 0.208 227 L C 1.830 178.767 176.870 0.113 0.000 1.077 227 L CA 0.832 55.786 54.840 0.190 0.000 0.747 227 L CB -0.056 42.122 42.059 0.198 0.000 0.896 227 L HN 0.289 nan 8.230 nan 0.000 0.432 228 D N -0.044 120.290 120.400 -0.110 0.000 2.144 228 D HA -0.109 4.532 4.640 0.001 0.000 0.200 228 D C 2.190 178.319 176.300 -0.285 0.000 0.978 228 D CA 1.282 55.035 54.000 -0.413 0.000 0.833 228 D CB 0.195 40.444 40.800 -0.918 0.000 0.961 228 D HN 0.246 nan 8.370 nan 0.000 0.470 229 A N -0.047 122.753 122.820 -0.034 0.000 1.908 229 A HA -0.196 4.125 4.320 0.001 0.000 0.218 229 A C 2.169 179.931 177.584 0.296 0.000 1.181 229 A CA 1.091 53.283 52.037 0.259 0.000 0.627 229 A CB -1.016 18.151 19.000 0.278 0.000 0.818 229 A HN 0.309 nan 8.150 nan 0.000 0.445 230 F N 0.236 120.291 119.950 0.175 0.000 2.163 230 F HA -0.053 4.475 4.527 0.001 0.000 0.297 230 F C 2.373 178.486 175.800 0.523 0.000 1.094 230 F CA 1.689 59.883 58.000 0.324 0.000 1.290 230 F CB -0.230 38.954 39.000 0.306 0.000 1.017 230 F HN 0.230 nan 8.300 nan 0.000 0.483 231 R N -0.743 119.926 120.500 0.283 0.000 2.091 231 R HA -0.212 4.129 4.340 0.001 0.000 0.238 231 R C 1.388 177.601 176.300 -0.146 0.000 1.136 231 R CA 2.279 58.274 56.100 -0.175 0.000 0.959 231 R CB -0.629 29.041 30.300 -1.051 0.000 0.856 231 R HN 0.406 nan 8.270 nan 0.000 0.437 232 H N -1.711 117.376 119.070 0.028 0.000 2.551 232 H HA 0.038 4.595 4.556 0.001 0.000 0.271 232 H C -0.667 174.633 175.328 -0.046 0.000 0.984 232 H CA -0.329 55.717 56.048 -0.003 0.000 1.164 232 H CB 0.135 29.925 29.762 0.046 0.000 1.437 232 H HN 0.170 nan 8.280 nan 0.000 0.550 233 Y N 2.790 123.002 120.300 -0.147 0.000 2.810 233 Y HA -0.113 4.438 4.550 0.001 0.000 0.332 233 Y C 0.699 176.277 175.900 -0.537 0.000 1.243 233 Y CA -0.265 57.613 58.100 -0.371 0.000 1.537 233 Y CB 0.545 38.656 38.460 -0.582 0.000 1.265 233 Y HN 0.312 nan 8.280 nan 0.000 0.572 234 D N 2.495 122.288 120.400 -1.010 0.000 2.469 234 D HA 0.173 4.814 4.640 0.001 0.000 0.215 234 D C 1.445 177.255 176.300 -0.817 0.000 1.154 234 D CA 0.314 53.874 54.000 -0.732 0.000 0.832 234 D CB -0.083 40.507 40.800 -0.351 0.000 1.008 234 D HN 0.895 nan 8.370 nan 0.000 0.506 235 G N 1.193 109.092 108.800 -1.501 0.000 2.189 235 G HA2 -0.415 3.546 3.960 0.001 0.000 0.267 235 G HA3 -0.415 3.546 3.960 0.001 0.000 0.267 235 G C 1.188 175.969 174.900 -0.199 0.000 0.975 235 G CA 0.427 45.139 45.100 -0.647 0.000 0.644 235 G HN 0.454 nan 8.290 nan 0.000 0.537 236 R N 0.273 120.597 120.500 -0.294 0.000 2.300 236 R HA 0.247 4.588 4.340 0.001 0.000 0.199 236 R C 1.144 177.393 176.300 -0.084 0.000 0.920 236 R CA 1.208 57.225 56.100 -0.139 0.000 1.046 236 R CB 0.275 30.492 30.300 -0.138 0.000 0.984 236 R HN 0.606 nan 8.270 nan 0.000 0.493 237 T N -2.601 111.939 114.554 -0.024 0.000 2.865 237 T HA 0.499 4.850 4.350 0.001 0.000 0.294 237 T C -0.076 174.719 174.700 0.157 0.000 1.119 237 T CA -0.853 61.268 62.100 0.035 0.000 1.007 237 T CB 1.729 70.627 68.868 0.050 0.000 1.225 237 T HN -0.124 nan 8.240 nan 0.000 0.515 238 I N 1.369 121.972 120.570 0.054 0.000 2.371 238 I HA 0.288 4.459 4.170 0.001 0.000 0.290 238 I C 0.224 176.377 176.117 0.060 0.000 1.028 238 I CA -0.860 60.481 61.300 0.068 0.000 1.345 238 I CB 0.749 38.735 38.000 -0.022 0.000 1.407 238 I HN 0.505 nan 8.210 nan 0.000 0.501 239 I N 7.009 127.562 120.570 -0.028 0.000 2.505 239 I HA -0.015 4.156 4.170 0.001 0.000 0.287 239 I C 1.006 177.112 176.117 -0.017 0.000 1.104 239 I CA 0.557 61.784 61.300 -0.122 0.000 1.387 239 I CB 0.235 37.959 38.000 -0.460 0.000 1.404 239 I HN 0.719 nan 8.210 nan 0.000 0.528 240 Q N 6.304 126.112 119.800 0.014 0.000 2.214 240 Q HA 0.210 4.550 4.340 0.001 0.000 0.229 240 Q C -0.045 175.976 176.000 0.035 0.000 0.835 240 Q CA 0.003 55.830 55.803 0.040 0.000 0.953 240 Q CB 0.923 29.682 28.738 0.035 0.000 1.131 240 Q HN 0.680 nan 8.270 nan 0.000 0.501 241 R N -0.517 119.997 120.500 0.023 0.000 2.764 241 R HA 0.572 4.913 4.340 0.001 0.000 0.270 241 R C -1.829 174.480 176.300 0.016 0.000 1.014 241 R CA -0.783 55.328 56.100 0.018 0.000 0.904 241 R CB 1.180 31.488 30.300 0.012 0.000 1.236 241 R HN -0.213 nan 8.270 nan 0.000 0.466 242 D N 0.708 121.110 120.400 0.003 0.000 2.328 242 D HA 0.253 4.894 4.640 0.001 0.000 0.243 242 D C -1.158 175.122 176.300 -0.032 0.000 1.324 242 D CA -0.450 53.549 54.000 -0.002 0.000 0.966 242 D CB 0.810 41.602 40.800 -0.014 0.000 1.324 242 D HN 0.460 nan 8.370 nan 0.000 0.549 243 N N 1.827 120.515 118.700 -0.019 0.000 2.479 243 N HA 0.581 5.322 4.740 0.001 0.000 0.257 243 N C 0.815 176.279 175.510 -0.078 0.000 1.232 243 N CA 0.954 53.971 53.050 -0.055 0.000 0.920 243 N CB 1.330 39.810 38.487 -0.012 0.000 1.105 243 N HN 0.720 nan 8.380 nan 0.000 0.444 244 G N 0.055 108.748 108.800 -0.179 0.000 2.384 244 G HA2 -0.131 3.829 3.960 0.001 0.000 0.668 244 G HA3 -0.131 3.829 3.960 0.001 0.000 0.668 244 G C -0.790 173.921 174.900 -0.315 0.000 1.280 244 G CA -0.600 44.404 45.100 -0.160 0.000 0.992 244 G HN 0.487 nan 8.290 nan 0.000 0.512 245 Y N 0.051 120.350 120.300 -0.001 0.000 2.452 245 Y HA 0.380 4.930 4.550 0.001 0.000 0.262 245 Y C 1.551 177.446 175.900 -0.009 0.000 1.089 245 Y CA 0.176 58.276 58.100 -0.000 0.000 1.262 245 Y CB 0.946 39.412 38.460 0.009 0.000 1.236 245 Y HN 0.404 nan 8.280 nan 0.000 0.512 246 Q N 3.086 122.963 119.800 0.128 0.000 2.425 246 Q HA 0.289 4.630 4.340 0.001 0.000 0.254 246 Q C -2.678 173.304 176.000 -0.031 0.000 1.032 246 Q CA -2.139 53.701 55.803 0.061 0.000 0.798 246 Q CB 1.665 30.442 28.738 0.065 0.000 1.210 246 Q HN 0.019 nan 8.270 nan 0.000 0.491 247 P HA 0.126 nan 4.420 nan 0.000 0.278 247 P C -0.782 176.315 177.300 -0.338 0.000 1.238 247 P CA -0.329 62.582 63.100 -0.315 0.000 0.794 247 P CB 1.210 32.582 31.700 -0.547 0.000 0.955 248 N N 1.356 119.822 118.700 -0.390 0.000 2.319 248 N HA 0.316 5.057 4.740 0.001 0.000 0.305 248 N C -0.853 174.387 175.510 -0.450 0.000 1.103 248 N CA -0.305 52.578 53.050 -0.278 0.000 0.815 248 N CB 1.412 39.816 38.487 -0.138 0.000 1.288 248 N HN 0.394 nan 8.380 nan 0.000 0.493 249 Y N -0.059 120.171 120.300 -0.117 0.000 2.457 249 Y HA 0.390 4.941 4.550 0.001 0.000 0.333 249 Y C 0.258 176.180 175.900 0.037 0.000 1.119 249 Y CA -0.421 57.590 58.100 -0.148 0.000 1.143 249 Y CB 1.370 39.651 38.460 -0.298 0.000 1.230 249 Y HN 0.568 nan 8.280 nan 0.000 0.469 250 H N 0.258 119.355 119.070 0.045 0.000 3.017 250 H HA 0.781 5.338 4.556 0.001 0.000 0.346 250 H C -1.802 173.550 175.328 0.038 0.000 1.286 250 H CA -0.964 55.113 56.048 0.049 0.000 1.120 250 H CB 1.577 31.320 29.762 -0.030 0.000 1.860 250 H HN 0.771 nan 8.280 nan 0.000 0.542 251 A N 2.322 124.920 122.820 -0.369 0.000 2.355 251 A HA 0.753 5.074 4.320 0.001 0.000 0.317 251 A C -0.786 176.452 177.584 -0.577 0.000 1.094 251 A CA 0.097 51.968 52.037 -0.277 0.000 0.764 251 A CB 0.649 19.645 19.000 -0.006 0.000 1.230 251 A HN 0.942 nan 8.150 nan 0.000 0.448 252 V N -0.104 119.590 119.914 -0.367 0.000 3.084 252 V HA 0.784 4.905 4.120 0.001 0.000 0.311 252 V C -0.896 175.088 176.094 -0.183 0.000 1.311 252 V CA -1.322 60.776 62.300 -0.338 0.000 1.062 252 V CB 1.749 33.358 31.823 -0.357 0.000 1.113 252 V HN 0.799 nan 8.190 nan 0.000 0.468 253 N N -0.317 118.297 118.700 -0.143 0.000 2.238 253 N HA 0.717 5.457 4.740 0.001 0.000 0.302 253 N C -1.128 174.338 175.510 -0.073 0.000 1.072 253 N CA -0.496 52.509 53.050 -0.075 0.000 0.792 253 N CB 2.196 40.678 38.487 -0.008 0.000 1.425 253 N HN 0.772 nan 8.380 nan 0.000 0.478 254 I N 1.778 122.287 120.570 -0.101 0.000 2.352 254 I HA 0.108 4.279 4.170 0.001 0.000 0.290 254 I C 0.749 176.900 176.117 0.056 0.000 1.036 254 I CA -0.346 60.908 61.300 -0.076 0.000 1.336 254 I CB 0.705 38.527 38.000 -0.296 0.000 1.407 254 I HN 0.471 nan 8.210 nan 0.000 0.497 255 V N 2.608 122.610 119.914 0.146 0.000 3.166 255 V HA 0.756 4.877 4.120 0.001 0.000 0.332 255 V C 0.263 176.444 176.094 0.145 0.000 1.434 255 V CA 0.139 62.528 62.300 0.149 0.000 1.121 255 V CB -0.158 31.770 31.823 0.174 0.000 1.062 255 V HN 0.914 nan 8.190 nan 0.000 0.489 256 G N 0.199 109.142 108.800 0.237 0.000 2.320 256 G HA2 0.512 4.473 3.960 0.001 0.000 0.297 256 G HA3 0.512 4.473 3.960 0.001 0.000 0.297 256 G C -1.636 173.498 174.900 0.389 0.000 1.344 256 G CA -0.031 45.182 45.100 0.189 0.000 0.851 256 G HN 1.416 nan 8.290 nan 0.000 0.567 257 Y N -2.425 117.923 120.300 0.079 0.000 2.604 257 Y HA 0.890 5.441 4.550 0.002 0.000 0.331 257 Y C -0.270 175.429 175.900 -0.335 0.000 1.158 257 Y CA -0.579 57.442 58.100 -0.131 0.000 1.056 257 Y CB 1.349 39.738 38.460 -0.118 0.000 1.330 257 Y HN 1.381 nan 8.280 nan 0.000 0.457 258 S N 1.062 116.417 115.700 -0.575 0.000 2.755 258 S HA 0.496 4.966 4.470 0.001 0.000 0.286 258 S C -2.371 171.906 174.600 -0.538 0.000 1.207 258 S CA -0.880 57.017 58.200 -0.506 0.000 0.892 258 S CB 1.572 64.520 63.200 -0.418 0.000 1.240 258 S HN 1.024 nan 8.310 nan 0.000 0.525 259 N N 0.458 119.047 118.700 -0.184 0.000 2.310 259 N HA 0.683 5.423 4.740 0.001 0.000 0.292 259 N C -1.556 174.062 175.510 0.180 0.000 1.049 259 N CA -0.134 52.931 53.050 0.024 0.000 0.849 259 N CB 1.966 40.450 38.487 -0.004 0.000 1.532 259 N HN 0.866 nan 8.380 nan 0.000 0.479 260 A N 2.349 125.328 122.820 0.265 0.000 2.520 260 A HA 0.469 4.790 4.320 0.001 0.000 0.298 260 A C -0.247 177.375 177.584 0.063 0.000 1.051 260 A CA -0.251 51.870 52.037 0.140 0.000 0.690 260 A CB 1.185 20.245 19.000 0.100 0.000 1.281 260 A HN 0.640 nan 8.150 nan 0.000 0.402 261 Q N 0.221 120.034 119.800 0.021 0.000 2.461 261 Q HA -0.264 4.077 4.340 0.001 0.000 0.264 261 Q C 1.079 177.089 176.000 0.016 0.000 1.085 261 Q CA 2.238 58.044 55.803 0.005 0.000 1.006 261 Q CB -2.146 26.584 28.738 -0.013 0.000 1.437 261 Q HN 2.652 nan 8.270 nan 0.000 0.514 262 G N -2.074 106.742 108.800 0.026 0.000 2.184 262 G HA2 -0.330 3.631 3.960 0.001 0.000 0.264 262 G HA3 -0.330 3.631 3.960 0.001 0.000 0.264 262 G C 0.172 175.090 174.900 0.030 0.000 0.975 262 G CA 0.278 45.391 45.100 0.022 0.000 0.642 262 G HN 0.400 nan 8.290 nan 0.000 0.536 263 V N 1.430 121.379 119.914 0.058 0.000 2.398 263 V HA 0.446 4.567 4.120 0.001 0.000 0.286 263 V C -0.169 176.002 176.094 0.128 0.000 1.026 263 V CA -1.078 61.268 62.300 0.077 0.000 0.868 263 V CB 1.707 33.578 31.823 0.080 0.000 0.982 263 V HN 0.212 nan 8.190 nan 0.000 0.443 264 D N 4.042 124.465 120.400 0.039 0.000 2.350 264 D HA 0.439 5.080 4.640 0.001 0.000 0.249 264 D C -0.579 175.711 176.300 -0.018 0.000 1.119 264 D CA 0.445 54.408 54.000 -0.061 0.000 0.886 264 D CB 1.144 41.838 40.800 -0.177 0.000 1.195 264 D HN 0.623 nan 8.370 nan 0.000 0.437 265 Y N -1.320 118.882 120.300 -0.163 0.000 2.571 265 Y HA 0.621 5.172 4.550 0.001 0.000 0.341 265 Y C -1.411 174.429 175.900 -0.099 0.000 1.076 265 Y CA -1.606 56.434 58.100 -0.101 0.000 1.029 265 Y CB 0.583 39.109 38.460 0.110 0.000 1.308 265 Y HN 0.268 nan 8.280 nan 0.000 0.461 266 W N 2.852 124.399 121.300 0.412 0.000 2.381 266 W HA 0.691 5.352 4.660 0.001 0.000 0.329 266 W C -0.765 176.054 176.519 0.500 0.000 1.157 266 W CA -0.830 56.706 57.345 0.319 0.000 1.240 266 W CB 1.326 30.899 29.460 0.188 0.000 1.199 266 W HN 0.363 nan 8.180 nan 0.000 0.579 267 I N 3.185 124.146 120.570 0.651 0.000 2.331 267 I HA 0.280 4.451 4.170 0.001 0.000 0.292 267 I C -0.408 175.933 176.117 0.373 0.000 0.998 267 I CA -0.769 60.850 61.300 0.532 0.000 1.267 267 I CB 0.590 38.839 38.000 0.416 0.000 1.386 267 I HN -0.009 nan 8.210 nan 0.000 0.476 268 V N 6.835 126.944 119.914 0.325 0.000 2.487 268 V HA 0.401 4.522 4.120 0.001 0.000 0.298 268 V C 0.041 176.293 176.094 0.263 0.000 1.028 268 V CA -0.793 61.614 62.300 0.178 0.000 0.860 268 V CB 1.981 33.745 31.823 -0.098 0.000 0.991 268 V HN 0.677 nan 8.190 nan 0.000 0.427 269 R N 3.725 124.313 120.500 0.146 0.000 2.265 269 R HA 0.356 4.697 4.340 0.001 0.000 0.314 269 R C -0.396 175.790 176.300 -0.190 0.000 1.053 269 R CA -0.241 55.811 56.100 -0.081 0.000 0.931 269 R CB 0.628 30.932 30.300 0.007 0.000 1.024 269 R HN 0.778 nan 8.270 nan 0.000 0.457 270 N N 0.593 119.123 118.700 -0.283 0.000 2.518 270 N HA 0.211 4.952 4.740 0.001 0.000 0.284 270 N C -0.805 174.492 175.510 -0.356 0.000 1.230 270 N CA -0.547 52.240 53.050 -0.438 0.000 0.941 270 N CB 1.875 39.879 38.487 -0.805 0.000 1.219 270 N HN 0.582 nan 8.380 nan 0.000 0.560 271 S N -0.274 115.185 115.700 -0.401 0.000 2.661 271 S HA 0.284 4.755 4.470 0.001 0.000 0.245 271 S C -0.563 174.080 174.600 0.073 0.000 1.117 271 S CA -0.657 57.426 58.200 -0.195 0.000 1.091 271 S CB -0.476 62.545 63.200 -0.299 0.000 0.887 271 S HN 0.522 nan 8.310 nan 0.000 0.491 272 W N 2.240 123.502 121.300 -0.062 0.000 2.764 272 W HA 0.483 5.144 4.660 0.001 0.000 0.427 272 W C 0.347 177.006 176.519 0.233 0.000 0.896 272 W CA -1.192 56.196 57.345 0.071 0.000 2.307 272 W CB -1.135 28.250 29.460 -0.125 0.000 1.192 272 W HN 0.358 nan 8.180 nan 0.000 0.731 273 D N -0.892 119.684 120.400 0.292 0.000 9.948 273 D HA -0.219 4.422 4.640 0.001 0.000 0.354 273 D C 1.351 177.775 176.300 0.206 0.000 2.964 273 D CA 1.990 56.093 54.000 0.171 0.000 2.324 273 D CB -0.332 40.484 40.800 0.027 0.000 1.175 273 D HN 0.163 nan 8.370 nan 0.000 1.063 274 T N -1.666 112.964 114.554 0.128 0.000 3.088 274 T HA 0.030 4.381 4.350 0.001 0.000 0.259 274 T C 1.252 176.068 174.700 0.194 0.000 1.122 274 T CA 0.824 63.016 62.100 0.154 0.000 1.095 274 T CB -0.027 68.906 68.868 0.108 0.000 0.930 274 T HN 0.308 nan 8.240 nan 0.000 0.508 275 N N 0.251 119.077 118.700 0.210 0.000 2.521 275 N HA 0.098 4.839 4.740 0.001 0.000 0.188 275 N C -0.340 175.411 175.510 0.402 0.000 1.146 275 N CA 0.123 53.352 53.050 0.297 0.000 0.893 275 N CB -0.070 38.630 38.487 0.356 0.000 0.975 275 N HN 0.643 nan 8.380 nan 0.000 0.451 276 W N 1.264 122.731 121.300 0.280 0.000 2.438 276 W HA 0.481 5.142 4.660 0.001 0.000 0.324 276 W C 1.061 177.657 176.519 0.128 0.000 1.119 276 W CA 0.545 58.019 57.345 0.215 0.000 1.221 276 W CB 0.581 30.220 29.460 0.298 0.000 1.253 276 W HN 0.244 nan 8.180 nan 0.000 0.555 277 G N 3.781 112.037 108.800 -0.906 0.000 2.564 277 G HA2 -0.352 3.609 3.960 0.001 0.000 0.273 277 G HA3 -0.352 3.609 3.960 0.001 0.000 0.273 277 G C -0.556 174.146 174.900 -0.329 0.000 1.242 277 G CA 0.438 45.017 45.100 -0.868 0.000 0.951 277 G HN 0.742 nan 8.290 nan 0.000 0.564 278 D N 1.914 122.239 120.400 -0.125 0.000 2.479 278 D HA 0.346 4.987 4.640 0.001 0.000 0.218 278 D C 1.035 177.440 176.300 0.174 0.000 1.131 278 D CA 0.068 54.099 54.000 0.050 0.000 0.916 278 D CB -1.028 39.889 40.800 0.194 0.000 1.022 278 D HN 0.464 nan 8.370 nan 0.000 0.515 279 N N 3.145 121.932 118.700 0.146 0.000 2.721 279 N HA -0.214 4.527 4.740 0.001 0.000 0.249 279 N C 0.994 176.650 175.510 0.242 0.000 1.072 279 N CA 1.372 54.540 53.050 0.197 0.000 0.710 279 N CB -1.145 37.464 38.487 0.204 0.000 0.993 279 N HN 0.779 nan 8.380 nan 0.000 0.547 280 G N -2.671 106.269 108.800 0.233 0.000 2.194 280 G HA2 -0.324 3.637 3.960 0.001 0.000 0.236 280 G HA3 -0.324 3.637 3.960 0.001 0.000 0.236 280 G C -0.130 174.820 174.900 0.083 0.000 0.987 280 G CA 0.320 45.539 45.100 0.200 0.000 0.635 280 G HN 0.429 nan 8.290 nan 0.000 0.520 281 Y N 0.461 120.909 120.300 0.245 0.000 2.488 281 Y HA 0.644 5.195 4.550 0.001 0.000 0.325 281 Y C 0.987 176.936 175.900 0.082 0.000 1.204 281 Y CA 0.124 58.324 58.100 0.167 0.000 1.229 281 Y CB 1.968 40.442 38.460 0.024 0.000 1.274 281 Y HN 0.375 nan 8.280 nan 0.000 0.493 282 G N -0.182 108.753 108.800 0.225 0.000 2.680 282 G HA2 0.569 4.529 3.960 0.001 0.000 0.290 282 G HA3 0.569 4.529 3.960 0.001 0.000 0.290 282 G C -2.446 172.400 174.900 -0.090 0.000 1.355 282 G CA -0.721 44.437 45.100 0.097 0.000 0.903 282 G HN 0.374 nan 8.290 nan 0.000 0.474 283 Y N -0.165 120.414 120.300 0.466 0.000 2.326 283 Y HA 0.593 5.144 4.550 0.001 0.000 0.331 283 Y C -0.608 175.512 175.900 0.367 0.000 0.962 283 Y CA -1.093 57.260 58.100 0.421 0.000 1.167 283 Y CB 1.716 40.218 38.460 0.071 0.000 1.148 283 Y HN 0.348 nan 8.280 nan 0.000 0.463 284 F N 1.729 121.916 119.950 0.395 0.000 2.467 284 F HA 0.690 5.218 4.527 0.001 0.000 0.336 284 F C 0.495 176.486 175.800 0.319 0.000 1.123 284 F CA -1.446 56.744 58.000 0.317 0.000 0.964 284 F CB 1.470 40.696 39.000 0.377 0.000 1.136 284 F HN 0.618 nan 8.300 nan 0.000 0.447 285 A N 2.564 125.597 122.820 0.355 0.000 2.565 285 A HA 0.465 4.785 4.320 0.001 0.000 0.237 285 A C -0.002 177.697 177.584 0.192 0.000 1.053 285 A CA 0.231 52.403 52.037 0.225 0.000 0.755 285 A CB -0.169 18.918 19.000 0.146 0.000 0.980 285 A HN 0.879 nan 8.150 nan 0.000 0.506 286 A N 2.425 125.206 122.820 -0.065 0.000 2.311 286 A HA 0.706 5.027 4.320 0.001 0.000 0.334 286 A C 0.692 178.231 177.584 -0.075 0.000 1.139 286 A CA -0.166 51.718 52.037 -0.254 0.000 0.830 286 A CB 0.466 18.802 19.000 -1.106 0.000 1.234 286 A HN 1.355 nan 8.150 nan 0.000 0.483 287 N N -1.434 117.285 118.700 0.031 0.000 2.976 287 N HA -0.179 4.562 4.740 0.001 0.000 0.206 287 N C 0.343 175.888 175.510 0.058 0.000 0.910 287 N CA 1.727 54.795 53.050 0.029 0.000 1.030 287 N CB -1.525 36.944 38.487 -0.031 0.000 1.019 287 N HN 1.098 nan 8.380 nan 0.000 0.577 288 I N -2.912 117.710 120.570 0.087 0.000 3.936 288 I HA 0.365 4.536 4.170 0.001 0.000 0.330 288 I C 0.123 176.293 176.117 0.087 0.000 1.509 288 I CA 0.064 61.408 61.300 0.072 0.000 1.126 288 I CB 0.539 38.576 38.000 0.061 0.000 1.115 288 I HN -0.084 nan 8.210 nan 0.000 0.424 289 D N 2.093 122.564 120.400 0.119 0.000 2.708 289 D HA -0.229 4.412 4.640 0.001 0.000 0.236 289 D C -0.120 176.245 176.300 0.108 0.000 1.146 289 D CA 0.530 54.592 54.000 0.103 0.000 0.662 289 D CB -0.843 39.986 40.800 0.049 0.000 1.059 289 D HN 0.503 nan 8.370 nan 0.000 0.428 290 L N 0.715 122.036 121.223 0.164 0.000 2.513 290 L HA 0.160 4.501 4.340 0.001 0.000 0.272 290 L C 1.195 178.160 176.870 0.157 0.000 1.187 290 L CA 0.801 55.740 54.840 0.164 0.000 0.895 290 L CB -0.095 42.107 42.059 0.238 0.000 1.147 290 L HN 0.429 nan 8.230 nan 0.000 0.483 291 M N 5.644 125.293 119.600 0.081 0.000 2.612 291 M HA -0.349 4.132 4.480 0.001 0.000 0.194 291 M C 0.669 176.974 176.300 0.008 0.000 0.530 291 M CA 1.133 56.446 55.300 0.022 0.000 0.548 291 M CB -1.322 31.310 32.600 0.054 0.000 2.013 291 M HN 0.892 nan 8.290 nan 0.000 0.711 292 M N -3.275 116.342 119.600 0.029 0.000 2.899 292 M HA -0.290 4.191 4.480 0.001 0.000 0.195 292 M C 0.785 177.093 176.300 0.014 0.000 0.603 292 M CA 1.375 56.690 55.300 0.026 0.000 0.712 292 M CB -1.892 30.742 32.600 0.057 0.000 2.569 292 M HN 0.637 nan 8.290 nan 0.000 0.406 293 I N 0.860 121.441 120.570 0.018 0.000 2.454 293 I HA -0.204 3.967 4.170 0.001 0.000 0.254 293 I C 1.547 177.598 176.117 -0.111 0.000 1.156 293 I CA 1.782 63.047 61.300 -0.060 0.000 1.433 293 I CB 0.120 38.070 38.000 -0.084 0.000 1.082 293 I HN 0.342 nan 8.210 nan 0.000 0.432 294 E N 0.194 120.367 120.200 -0.045 0.000 2.419 294 E HA -0.012 4.339 4.350 0.001 0.000 0.190 294 E C 1.170 177.702 176.600 -0.114 0.000 1.040 294 E CA -0.053 56.308 56.400 -0.065 0.000 0.900 294 E CB 0.325 30.055 29.700 0.049 0.000 1.054 294 E HN 0.547 nan 8.360 nan 0.000 0.462 295 E N -0.409 119.689 120.200 -0.170 0.000 2.201 295 E HA 0.017 4.368 4.350 0.001 0.000 0.193 295 E C -0.278 176.009 176.600 -0.522 0.000 0.957 295 E CA 0.518 56.676 56.400 -0.404 0.000 0.858 295 E CB 0.497 29.841 29.700 -0.593 0.000 0.816 295 E HN 0.215 nan 8.360 nan 0.000 0.475 296 Y N 0.655 120.957 120.300 0.002 0.000 2.584 296 Y HA 0.324 4.875 4.550 0.001 0.000 0.358 296 Y C -2.592 173.240 175.900 -0.114 0.000 1.028 296 Y CA -2.758 55.343 58.100 0.001 0.000 1.148 296 Y CB 1.020 39.596 38.460 0.193 0.000 1.126 296 Y HN -0.030 nan 8.280 nan 0.000 0.658 297 P HA 0.362 nan 4.420 nan 0.000 0.298 297 P C -1.309 175.783 177.300 -0.347 0.000 1.314 297 P CA -0.679 62.332 63.100 -0.149 0.000 0.854 297 P CB 1.212 32.829 31.700 -0.138 0.000 1.019 298 Y N 0.452 120.821 120.300 0.116 0.000 2.391 298 Y HA 0.523 5.074 4.550 0.002 0.000 0.341 298 Y C -0.102 175.867 175.900 0.114 0.000 0.965 298 Y CA -0.999 57.191 58.100 0.151 0.000 1.067 298 Y CB 1.953 40.501 38.460 0.147 0.000 1.199 298 Y HN 0.023 nan 8.280 nan 0.000 0.450 299 V N 4.414 124.489 119.914 0.267 0.000 2.555 299 V HA 0.577 4.698 4.120 0.001 0.000 0.302 299 V C -0.473 175.748 176.094 0.212 0.000 1.038 299 V CA -0.970 61.442 62.300 0.187 0.000 0.887 299 V CB 1.816 33.716 31.823 0.129 0.000 0.991 299 V HN 0.610 nan 8.190 nan 0.000 0.434 300 V N 3.375 123.382 119.914 0.155 0.000 2.612 300 V HA 0.730 4.851 4.120 0.001 0.000 0.301 300 V C -0.500 175.630 176.094 0.060 0.000 1.046 300 V CA -0.574 61.804 62.300 0.131 0.000 0.946 300 V CB 1.658 33.538 31.823 0.095 0.000 1.003 300 V HN 0.671 nan 8.190 nan 0.000 0.459 301 I N 3.675 124.256 120.570 0.018 0.000 2.447 301 I HA 0.335 4.506 4.170 0.001 0.000 0.287 301 I C 0.405 176.438 176.117 -0.141 0.000 1.023 301 I CA -0.442 60.805 61.300 -0.088 0.000 1.083 301 I CB 1.910 39.870 38.000 -0.066 0.000 1.245 301 I HN 0.577 nan 8.210 nan 0.000 0.434 302 L N 5.164 126.224 121.223 -0.272 0.000 2.049 302 L HA 0.317 4.658 4.340 0.001 0.000 0.203 302 L C 1.594 178.321 176.870 -0.237 0.000 1.074 302 L CA 2.180 56.847 54.840 -0.289 0.000 0.749 302 L CB -0.784 41.026 42.059 -0.416 0.000 0.907 302 L HN 0.912 nan 8.230 nan 0.000 0.439 303 G N -0.874 107.758 108.800 -0.281 0.000 2.596 303 G HA2 -0.360 3.601 3.960 0.001 0.000 0.295 303 G HA3 -0.360 3.601 3.960 0.001 0.000 0.295 303 G C 0.465 175.284 174.900 -0.134 0.000 1.240 303 G CA 0.402 45.393 45.100 -0.183 0.000 0.985 303 G HN 0.313 nan 8.290 nan 0.000 0.555 304 Q N 0.816 120.567 119.800 -0.083 0.000 2.201 304 Q HA 0.228 4.569 4.340 0.001 0.000 0.217 304 Q C 1.166 177.144 176.000 -0.036 0.000 0.860 304 Q CA 0.543 56.316 55.803 -0.050 0.000 0.984 304 Q CB 0.272 28.990 28.738 -0.033 0.000 1.095 304 Q HN 0.661 nan 8.270 nan 0.000 0.477 305 T N 0.278 114.804 114.554 -0.046 0.000 2.933 305 T HA 0.296 4.647 4.350 0.001 0.000 0.306 305 T C 0.672 175.380 174.700 0.015 0.000 1.045 305 T CA 1.324 63.414 62.100 -0.015 0.000 1.143 305 T CB 0.172 69.036 68.868 -0.007 0.000 1.003 305 T HN 0.712 nan 8.240 nan 0.000 0.540 306 G N 0.000 108.804 108.800 0.006 0.000 5.446 306 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 306 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 306 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925