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 1vcu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASLPVLQKE SVFQSGAHAY RIPALLYLPG QQSLLAFAEQ RASKKDEHAE DATA SEQUENCE LIVLRRGDYD APTHQVQWQA QEVVAQARLD GHRSMNPCPL YDAQTGTLFL DATA SEQUENCE FFIAIPGQVT EQQQLQTRAN VTRLCQVTST DHGRTWSSPR DLTDAAIGPA DATA SEQUENCE YREWSTFAVG PGHCLQLNDR ARSLVVPAYA YRKLHPIQRP IPSAFCFLSH DATA SEQUENCE DHGRTWARGH FVAQDTLECQ VAEVEXXXQR VVTLNARSHL RARVQAQSTN DATA SEQUENCE DGLDFQESQL VKKLVEPPPQ GCQGSVISFP SPRXXXXSPA QWLLYTHPTH DATA SEQUENCE SWQRADLGAY LNPRPPAPEA WSEPVLLAKG SCAYSDLQSM GTGPDGSPLF DATA SEQUENCE GCLYEANDYE EIVFLMFTLK QAFPAEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 A N 1.247 124.041 122.820 -0.044 0.000 2.327 2 A HA 0.635 4.978 4.320 0.039 0.000 0.255 2 A C 0.584 178.127 177.584 -0.067 0.000 1.099 2 A CA 0.075 52.084 52.037 -0.046 0.000 0.801 2 A CB 0.309 19.286 19.000 -0.039 0.000 1.062 2 A HN 0.337 nan 8.150 nan 0.000 0.496 3 S N -0.808 114.850 115.700 -0.069 0.000 2.617 3 S HA 0.319 4.813 4.470 0.039 0.000 0.259 3 S C 0.190 174.719 174.600 -0.118 0.000 1.301 3 S CA -0.491 57.649 58.200 -0.101 0.000 0.984 3 S CB 0.268 63.416 63.200 -0.086 0.000 0.954 3 S HN 0.731 nan 8.310 nan 0.000 0.572 4 L N 3.622 124.742 121.223 -0.171 0.000 2.455 4 L HA 0.293 4.657 4.340 0.039 0.000 0.272 4 L C -2.169 174.619 176.870 -0.138 0.000 1.174 4 L CA -1.262 53.462 54.840 -0.192 0.000 0.869 4 L CB -0.140 41.730 42.059 -0.315 0.000 1.130 4 L HN 0.331 nan 8.230 nan 0.000 0.474 5 P HA 0.181 nan 4.420 nan 0.000 0.276 5 P C -0.847 176.431 177.300 -0.037 0.000 1.253 5 P CA -0.191 62.878 63.100 -0.052 0.000 0.766 5 P CB 0.978 32.656 31.700 -0.037 0.000 0.845 6 V N 1.586 121.502 119.914 0.003 0.000 3.234 6 V HA 0.367 4.510 4.120 0.039 0.000 0.317 6 V C 1.518 177.675 176.094 0.105 0.000 1.147 6 V CA -0.831 61.512 62.300 0.072 0.000 1.037 6 V CB 1.080 32.968 31.823 0.107 0.000 1.148 6 V HN 0.292 nan 8.190 nan 0.000 0.455 7 L N -0.540 120.775 121.223 0.153 0.000 2.341 7 L HA 0.287 4.651 4.340 0.039 0.000 0.214 7 L C 1.033 178.003 176.870 0.168 0.000 1.115 7 L CA 1.106 56.050 54.840 0.173 0.000 0.820 7 L CB 0.036 42.216 42.059 0.202 0.000 0.944 7 L HN 0.914 nan 8.230 nan 0.000 0.452 8 Q N -0.349 119.526 119.800 0.124 0.000 2.479 8 Q HA 0.315 4.678 4.340 0.039 0.000 0.276 8 Q C -1.369 174.665 176.000 0.056 0.000 0.989 8 Q CA -0.685 55.182 55.803 0.107 0.000 0.864 8 Q CB 2.033 30.872 28.738 0.169 0.000 1.444 8 Q HN -0.113 nan 8.270 nan 0.000 0.388 9 K N 2.517 122.969 120.400 0.087 0.000 2.762 9 K HA 0.256 4.600 4.320 0.039 0.000 0.272 9 K C -2.017 174.639 176.600 0.092 0.000 1.093 9 K CA -0.111 56.221 56.287 0.074 0.000 1.048 9 K CB 1.272 33.816 32.500 0.072 0.000 1.304 9 K HN 0.677 nan 8.250 nan 0.000 0.511 10 E N 1.826 122.103 120.200 0.128 0.000 2.266 10 E HA 0.332 4.706 4.350 0.039 0.000 0.268 10 E C -1.246 175.347 176.600 -0.012 0.000 0.879 10 E CA -0.715 55.740 56.400 0.093 0.000 0.762 10 E CB 1.865 31.680 29.700 0.192 0.000 1.199 10 E HN 0.329 nan 8.360 nan 0.000 0.422 11 S N 2.589 118.248 115.700 -0.067 0.000 2.416 11 S HA 0.092 4.586 4.470 0.039 0.000 0.287 11 S C 0.993 175.443 174.600 -0.250 0.000 1.139 11 S CA -0.520 57.598 58.200 -0.136 0.000 1.058 11 S CB 0.878 64.026 63.200 -0.087 0.000 0.967 11 S HN 0.484 nan 8.310 nan 0.000 0.495 12 V N 0.985 120.641 119.914 -0.430 0.000 3.174 12 V HA 0.414 4.558 4.120 0.039 0.000 0.254 12 V C -0.102 175.426 176.094 -0.943 0.000 1.120 12 V CA 0.607 62.411 62.300 -0.826 0.000 1.114 12 V CB -0.683 30.315 31.823 -1.375 0.000 0.756 12 V HN 0.568 nan 8.190 nan 0.000 0.467 13 F N 0.157 119.922 119.950 -0.309 0.000 2.578 13 F HA 0.792 5.342 4.527 0.039 0.000 0.311 13 F C -0.151 175.540 175.800 -0.182 0.000 1.094 13 F CA -0.859 56.933 58.000 -0.346 0.000 0.923 13 F CB 2.159 40.944 39.000 -0.357 0.000 1.230 13 F HN -0.039 nan 8.300 nan 0.000 0.450 14 Q N 0.516 120.357 119.800 0.069 0.000 2.456 14 Q HA 0.529 4.893 4.340 0.039 0.000 0.284 14 Q C -1.087 175.088 176.000 0.291 0.000 1.061 14 Q CA -1.150 54.736 55.803 0.139 0.000 0.799 14 Q CB 2.797 31.575 28.738 0.066 0.000 1.445 14 Q HN 0.594 nan 8.270 nan 0.000 0.411 15 S N -0.203 115.635 115.700 0.230 0.000 2.572 15 S HA 0.613 5.106 4.470 0.039 0.000 0.279 15 S C 0.081 174.790 174.600 0.182 0.000 1.341 15 S CA 0.388 58.717 58.200 0.215 0.000 1.043 15 S CB 0.928 64.202 63.200 0.122 0.000 0.887 15 S HN 0.775 nan 8.310 nan 0.000 0.516 16 G N 0.574 109.474 108.800 0.168 0.000 3.218 16 G HA2 0.462 4.445 3.960 0.039 0.000 0.143 16 G HA3 0.462 4.445 3.960 0.039 0.000 0.143 16 G C 0.615 175.549 174.900 0.056 0.000 1.220 16 G CA 0.123 45.298 45.100 0.126 0.000 1.382 16 G HN 0.713 nan 8.290 nan 0.000 0.682 17 A N -0.544 122.312 122.820 0.061 0.000 2.066 17 A HA 0.318 4.661 4.320 0.039 0.000 0.218 17 A C 0.983 178.342 177.584 -0.374 0.000 1.157 17 A CA 1.092 53.059 52.037 -0.117 0.000 0.670 17 A CB -0.531 18.427 19.000 -0.069 0.000 0.804 17 A HN 0.522 nan 8.150 nan 0.000 0.453 18 H N -2.522 116.505 119.070 -0.072 0.000 2.907 18 H HA 0.647 5.226 4.556 0.038 0.000 0.361 18 H C -0.514 174.618 175.328 -0.328 0.000 1.194 18 H CA -0.312 55.584 56.048 -0.253 0.000 1.152 18 H CB 1.808 31.308 29.762 -0.437 0.000 1.867 18 H HN 0.233 nan 8.280 nan 0.000 0.561 19 A N 0.959 123.606 122.820 -0.288 0.000 2.330 19 A HA 0.657 5.000 4.320 0.039 0.000 0.329 19 A C -1.707 175.581 177.584 -0.494 0.000 1.135 19 A CA -0.532 51.378 52.037 -0.212 0.000 0.817 19 A CB 0.851 19.802 19.000 -0.082 0.000 1.269 19 A HN 0.553 nan 8.150 nan 0.000 0.469 20 Y N 0.478 120.775 120.300 -0.006 0.000 2.346 20 Y HA 0.629 5.202 4.550 0.039 0.000 0.332 20 Y C 0.532 176.385 175.900 -0.078 0.000 0.985 20 Y CA -0.389 57.652 58.100 -0.098 0.000 1.112 20 Y CB 1.964 40.312 38.460 -0.186 0.000 1.170 20 Y HN 0.747 nan 8.280 nan 0.000 0.447 21 R N 1.976 122.473 120.500 -0.004 0.000 2.885 21 R HA 0.608 4.971 4.340 0.039 0.000 0.260 21 R C -1.169 175.105 176.300 -0.042 0.000 1.107 21 R CA -1.254 54.832 56.100 -0.023 0.000 0.978 21 R CB 1.805 32.026 30.300 -0.132 0.000 1.227 21 R HN 0.613 nan 8.270 nan 0.000 0.473 22 I N 0.668 121.215 120.570 -0.040 0.000 7.533 22 I HA -0.145 4.048 4.170 0.039 0.000 0.126 22 I C -2.276 173.919 176.117 0.131 0.000 1.830 22 I CA -0.205 61.131 61.300 0.060 0.000 2.068 22 I CB -2.090 35.925 38.000 0.025 0.000 3.648 22 I HN 0.522 nan 8.210 nan 0.000 0.179 23 P HA 0.547 nan 4.420 nan 0.000 0.276 23 P C -0.458 177.013 177.300 0.285 0.000 1.244 23 P CA -0.217 63.015 63.100 0.221 0.000 0.801 23 P CB 2.219 34.065 31.700 0.245 0.000 1.006 24 A N 2.065 125.090 122.820 0.342 0.000 2.488 24 A HA 0.636 4.980 4.320 0.039 0.000 0.298 24 A C -1.775 176.096 177.584 0.478 0.000 1.044 24 A CA -0.574 51.699 52.037 0.394 0.000 0.693 24 A CB 1.224 20.442 19.000 0.363 0.000 1.272 24 A HN 0.483 nan 8.150 nan 0.000 0.402 25 L N 1.988 123.468 121.223 0.428 0.000 2.385 25 L HA 0.833 5.196 4.340 0.039 0.000 0.273 25 L C -1.619 175.494 176.870 0.406 0.000 0.990 25 L CA -0.610 54.482 54.840 0.420 0.000 0.821 25 L CB 1.782 44.057 42.059 0.360 0.000 1.279 25 L HN 0.706 nan 8.230 nan 0.000 0.412 26 L N 4.947 126.434 121.223 0.440 0.000 2.381 26 L HA 0.473 4.837 4.340 0.039 0.000 0.274 26 L C -1.731 175.329 176.870 0.315 0.000 0.988 26 L CA -0.343 54.740 54.840 0.406 0.000 0.824 26 L CB 1.590 43.943 42.059 0.490 0.000 1.263 26 L HN 0.592 nan 8.230 nan 0.000 0.410 27 Y N 5.671 126.067 120.300 0.160 0.000 2.385 27 Y HA 0.535 5.108 4.550 0.039 0.000 0.341 27 Y C -0.917 174.988 175.900 0.009 0.000 0.965 27 Y CA -0.694 57.444 58.100 0.065 0.000 1.180 27 Y CB 0.793 39.283 38.460 0.051 0.000 1.139 27 Y HN 0.517 nan 8.280 nan 0.000 0.502 28 L N 10.057 130.910 121.223 -0.616 0.000 2.334 28 L HA 0.243 4.606 4.340 0.039 0.000 0.286 28 L C -1.353 174.965 176.870 -0.920 0.000 1.108 28 L CA -1.497 52.937 54.840 -0.676 0.000 0.875 28 L CB 0.722 42.378 42.059 -0.671 0.000 1.246 28 L HN 0.565 nan 8.230 nan 0.000 0.439 29 P HA -0.171 nan 4.420 nan 0.000 0.215 29 P C 1.378 178.544 177.300 -0.223 0.000 1.153 29 P CA 1.412 64.317 63.100 -0.324 0.000 0.853 29 P CB 0.306 32.069 31.700 0.105 0.000 0.788 30 G N -0.600 108.078 108.800 -0.202 0.000 2.559 30 G HA2 -0.172 3.811 3.960 0.039 0.000 0.216 30 G HA3 -0.172 3.811 3.960 0.039 0.000 0.216 30 G C 1.596 176.375 174.900 -0.201 0.000 1.126 30 G CA 0.395 45.417 45.100 -0.129 0.000 0.778 30 G HN 0.251 nan 8.290 nan 0.000 0.543 31 Q N -0.983 118.605 119.800 -0.354 0.000 2.402 31 Q HA 0.132 4.496 4.340 0.039 0.000 0.231 31 Q C 0.843 176.678 176.000 -0.275 0.000 0.888 31 Q CA 0.129 55.717 55.803 -0.357 0.000 0.938 31 Q CB 0.353 28.763 28.738 -0.547 0.000 1.086 31 Q HN 0.609 nan 8.270 nan 0.000 0.543 32 Q N 0.748 120.345 119.800 -0.338 0.000 2.478 32 Q HA -0.131 4.232 4.340 0.039 0.000 0.286 32 Q C -0.848 175.068 176.000 -0.140 0.000 1.299 32 Q CA 0.622 56.328 55.803 -0.161 0.000 0.826 32 Q CB -1.725 27.022 28.738 0.015 0.000 1.199 32 Q HN 0.379 nan 8.270 nan 0.000 0.451 33 S N -1.455 114.029 115.700 -0.360 0.000 2.588 33 S HA 0.866 5.360 4.470 0.039 0.000 0.275 33 S C -0.452 173.968 174.600 -0.301 0.000 1.130 33 S CA -1.163 56.870 58.200 -0.278 0.000 0.855 33 S CB 2.125 65.151 63.200 -0.289 0.000 1.116 33 S HN 0.214 nan 8.310 nan 0.000 0.472 34 L N 0.926 122.005 121.223 -0.241 0.000 2.334 34 L HA 0.646 5.010 4.340 0.039 0.000 0.270 34 L C -0.835 176.019 176.870 -0.027 0.000 1.018 34 L CA -0.988 53.806 54.840 -0.076 0.000 0.811 34 L CB 1.181 43.244 42.059 0.007 0.000 1.271 34 L HN 0.539 nan 8.230 nan 0.000 0.443 35 L N 2.006 123.314 121.223 0.141 0.000 2.342 35 L HA 0.627 4.990 4.340 0.039 0.000 0.276 35 L C -0.397 176.586 176.870 0.188 0.000 0.997 35 L CA -0.497 54.409 54.840 0.109 0.000 0.838 35 L CB 1.719 43.885 42.059 0.178 0.000 1.224 35 L HN 0.685 nan 8.230 nan 0.000 0.416 36 A N 4.457 127.354 122.820 0.128 0.000 2.258 36 A HA 0.779 5.122 4.320 0.039 0.000 0.316 36 A C -0.910 176.716 177.584 0.070 0.000 1.279 36 A CA -0.263 51.889 52.037 0.192 0.000 0.876 36 A CB 0.204 19.227 19.000 0.039 0.000 1.170 36 A HN 0.529 nan 8.150 nan 0.000 0.520 37 F N 1.505 121.609 119.950 0.256 0.000 2.497 37 F HA 0.801 5.351 4.527 0.037 0.000 0.331 37 F C 0.678 176.477 175.800 -0.002 0.000 1.060 37 F CA -0.064 58.020 58.000 0.140 0.000 0.989 37 F CB 2.191 41.255 39.000 0.107 0.000 1.245 37 F HN 0.760 nan 8.300 nan 0.000 0.486 38 A N 0.650 123.470 122.820 -0.000 0.000 2.597 38 A HA 0.501 4.844 4.320 0.039 0.000 0.292 38 A C -1.570 175.940 177.584 -0.124 0.000 1.057 38 A CA -0.906 51.010 52.037 -0.202 0.000 0.674 38 A CB 1.068 19.589 19.000 -0.799 0.000 1.278 38 A HN 0.713 nan 8.150 nan 0.000 0.416 39 E N 0.958 121.108 120.200 -0.084 0.000 2.229 39 E HA 0.251 4.625 4.350 0.039 0.000 0.283 39 E C -0.385 176.149 176.600 -0.111 0.000 1.030 39 E CA -0.188 56.167 56.400 -0.076 0.000 0.836 39 E CB 1.126 30.785 29.700 -0.068 0.000 1.068 39 E HN 0.506 nan 8.360 nan 0.000 0.401 40 Q N 5.258 124.970 119.800 -0.146 0.000 2.490 40 Q HA 0.102 4.465 4.340 0.039 0.000 0.226 40 Q C -0.781 175.064 176.000 -0.258 0.000 1.132 40 Q CA -0.513 55.078 55.803 -0.352 0.000 0.928 40 Q CB 0.269 28.833 28.738 -0.290 0.000 1.299 40 Q HN 0.359 nan 8.270 nan 0.000 0.528 41 R N 1.984 122.333 120.500 -0.252 0.000 2.486 41 R HA 0.399 4.763 4.340 0.039 0.000 0.286 41 R C 0.548 176.809 176.300 -0.064 0.000 0.999 41 R CA 0.079 56.115 56.100 -0.107 0.000 0.993 41 R CB 1.024 31.274 30.300 -0.083 0.000 1.084 41 R HN 0.592 nan 8.270 nan 0.000 0.487 42 A N 1.295 124.099 122.820 -0.026 0.000 2.125 42 A HA -0.078 4.265 4.320 0.039 0.000 0.219 42 A C 1.021 178.536 177.584 -0.116 0.000 1.156 42 A CA 1.443 53.421 52.037 -0.098 0.000 0.671 42 A CB 0.026 18.923 19.000 -0.172 0.000 0.794 42 A HN 0.681 nan 8.150 nan 0.000 0.459 43 S N -2.769 112.918 115.700 -0.021 0.000 2.819 43 S HA 0.442 4.935 4.470 0.039 0.000 0.299 43 S C 0.024 174.636 174.600 0.020 0.000 1.192 43 S CA -0.457 57.767 58.200 0.039 0.000 0.847 43 S CB 0.774 64.123 63.200 0.249 0.000 1.224 43 S HN 0.200 nan 8.310 nan 0.000 0.537 44 K N 0.363 120.768 120.400 0.009 0.000 2.393 44 K HA 0.226 4.569 4.320 0.039 0.000 0.193 44 K C -0.013 176.507 176.600 -0.132 0.000 1.026 44 K CA 0.250 56.498 56.287 -0.065 0.000 1.064 44 K CB 0.102 32.577 32.500 -0.041 0.000 0.833 44 K HN 0.225 nan 8.250 nan 0.000 0.521 45 K N 1.445 121.785 120.400 -0.101 0.000 2.218 45 K HA 0.024 4.367 4.320 0.039 0.000 0.276 45 K C 0.204 176.684 176.600 -0.201 0.000 1.022 45 K CA -0.384 55.777 56.287 -0.209 0.000 0.946 45 K CB 1.086 33.378 32.500 -0.348 0.000 1.000 45 K HN -0.054 nan 8.250 nan 0.000 0.468 46 D N 2.362 122.646 120.400 -0.195 0.000 2.133 46 D HA -0.244 4.419 4.640 0.039 0.000 0.192 46 D C 1.447 177.680 176.300 -0.111 0.000 1.001 46 D CA 1.612 55.526 54.000 -0.142 0.000 0.844 46 D CB 0.150 40.879 40.800 -0.119 0.000 0.944 46 D HN 0.680 nan 8.370 nan 0.000 0.447 47 E N 0.515 120.618 120.200 -0.161 0.000 2.401 47 E HA -0.191 4.182 4.350 0.039 0.000 0.199 47 E C 0.681 177.281 176.600 0.000 0.000 1.023 47 E CA 0.882 57.216 56.400 -0.110 0.000 0.859 47 E CB -0.778 28.829 29.700 -0.156 0.000 0.780 47 E HN 0.583 nan 8.360 nan 0.000 0.523 48 H N 0.496 119.530 119.070 -0.059 0.000 2.537 48 H HA 0.415 4.993 4.556 0.037 0.000 0.295 48 H C 0.558 175.848 175.328 -0.062 0.000 1.054 48 H CA -0.488 55.526 56.048 -0.058 0.000 1.156 48 H CB 0.574 30.297 29.762 -0.065 0.000 1.468 48 H HN 0.201 nan 8.280 nan 0.000 0.551 49 A N 0.808 123.656 122.820 0.046 0.000 2.366 49 A HA 0.126 4.470 4.320 0.039 0.000 0.249 49 A C 0.596 178.181 177.584 0.003 0.000 1.084 49 A CA -0.069 51.966 52.037 -0.003 0.000 0.794 49 A CB 0.730 19.720 19.000 -0.017 0.000 1.034 49 A HN 0.587 nan 8.150 nan 0.000 0.491 50 E N -0.079 120.107 120.200 -0.024 0.000 3.701 50 E HA 0.353 4.727 4.350 0.039 0.000 0.206 50 E C -0.467 176.107 176.600 -0.044 0.000 1.229 50 E CA -0.222 56.166 56.400 -0.020 0.000 1.573 50 E CB 0.228 29.918 29.700 -0.016 0.000 1.449 50 E HN 0.546 nan 8.360 nan 0.000 0.618 51 L N 0.777 121.951 121.223 -0.081 0.000 2.301 51 L HA 0.572 4.936 4.340 0.039 0.000 0.249 51 L C -1.069 175.724 176.870 -0.127 0.000 1.069 51 L CA -1.040 53.731 54.840 -0.115 0.000 0.865 51 L CB 2.206 44.196 42.059 -0.115 0.000 1.467 51 L HN 0.009 nan 8.230 nan 0.000 0.419 52 I N 1.473 121.947 120.570 -0.161 0.000 2.404 52 I HA 0.413 4.607 4.170 0.039 0.000 0.293 52 I C -0.323 175.750 176.117 -0.073 0.000 0.992 52 I CA -0.883 60.346 61.300 -0.119 0.000 1.149 52 I CB 1.931 39.831 38.000 -0.168 0.000 1.315 52 I HN 0.216 nan 8.210 nan 0.000 0.446 53 V N 4.447 124.345 119.914 -0.027 0.000 2.966 53 V HA 0.729 4.873 4.120 0.039 0.000 0.317 53 V C -0.630 175.485 176.094 0.035 0.000 1.070 53 V CA -0.729 61.576 62.300 0.008 0.000 1.008 53 V CB 2.003 33.850 31.823 0.039 0.000 1.070 53 V HN 0.611 nan 8.190 nan 0.000 0.457 54 L N 1.578 122.830 121.223 0.048 0.000 2.424 54 L HA 0.827 5.190 4.340 0.039 0.000 0.258 54 L C -0.725 176.163 176.870 0.030 0.000 0.995 54 L CA -0.510 54.304 54.840 -0.044 0.000 0.821 54 L CB 2.325 44.314 42.059 -0.116 0.000 1.383 54 L HN 0.865 nan 8.230 nan 0.000 0.410 55 R N 2.663 123.154 120.500 -0.016 0.000 2.522 55 R HA 0.457 4.820 4.340 0.039 0.000 0.283 55 R C -1.405 174.965 176.300 0.116 0.000 1.074 55 R CA -0.861 55.256 56.100 0.029 0.000 0.925 55 R CB 2.396 32.630 30.300 -0.111 0.000 1.205 55 R HN 0.686 nan 8.270 nan 0.000 0.436 56 R N 1.186 121.733 120.500 0.078 0.000 2.312 56 R HA 0.520 4.883 4.340 0.039 0.000 0.311 56 R C -0.604 175.631 176.300 -0.109 0.000 1.004 56 R CA -0.309 55.788 56.100 -0.004 0.000 0.902 56 R CB 1.478 31.742 30.300 -0.060 0.000 1.073 56 R HN 0.753 nan 8.270 nan 0.000 0.457 57 G N 2.824 111.340 108.800 -0.473 0.000 2.470 57 G HA2 0.289 4.272 3.960 0.039 0.000 0.320 57 G HA3 0.289 4.272 3.960 0.039 0.000 0.320 57 G C -1.292 173.188 174.900 -0.700 0.000 1.245 57 G CA -0.565 43.877 45.100 -1.096 0.000 0.935 57 G HN 0.646 nan 8.290 nan 0.000 0.476 58 D N 1.036 121.127 120.400 -0.516 0.000 2.381 58 D HA 0.129 4.793 4.640 0.039 0.000 0.235 58 D C -0.779 175.382 176.300 -0.231 0.000 1.068 58 D CA -0.241 53.578 54.000 -0.303 0.000 0.832 58 D CB 2.133 42.802 40.800 -0.218 0.000 1.101 58 D HN 0.414 nan 8.370 nan 0.000 0.515 59 Y N 2.103 122.268 120.300 -0.226 0.000 2.650 59 Y HA 0.025 4.598 4.550 0.039 0.000 0.342 59 Y C 0.181 176.027 175.900 -0.089 0.000 1.110 59 Y CA -0.116 57.910 58.100 -0.124 0.000 1.438 59 Y CB 0.331 38.776 38.460 -0.024 0.000 1.181 59 Y HN 0.268 nan 8.280 nan 0.000 0.526 60 D N 4.482 124.526 120.400 -0.594 0.000 2.308 60 D HA 0.392 5.055 4.640 0.039 0.000 0.251 60 D C 0.542 176.461 176.300 -0.635 0.000 1.127 60 D CA 0.450 54.186 54.000 -0.441 0.000 0.876 60 D CB 1.489 42.086 40.800 -0.338 0.000 1.176 60 D HN 0.717 nan 8.370 nan 0.000 0.446 61 A N 4.683 127.361 122.820 -0.237 0.000 1.855 61 A HA 0.092 4.435 4.320 0.039 0.000 0.213 61 A C -0.409 177.144 177.584 -0.053 0.000 1.195 61 A CA 0.526 52.537 52.037 -0.044 0.000 0.610 61 A CB -1.351 17.707 19.000 0.096 0.000 0.837 61 A HN 0.612 nan 8.150 nan 0.000 0.444 62 P HA -0.166 nan 4.420 nan 0.000 0.217 62 P C 1.366 178.619 177.300 -0.079 0.000 1.148 62 P CA 2.241 65.314 63.100 -0.045 0.000 0.834 62 P CB -0.124 31.541 31.700 -0.059 0.000 0.783 63 T N -5.570 108.862 114.554 -0.204 0.000 3.023 63 T HA 0.004 4.378 4.350 0.039 0.000 0.253 63 T C 0.678 174.928 174.700 -0.750 0.000 1.038 63 T CA -0.057 61.809 62.100 -0.391 0.000 0.962 63 T CB -1.039 67.624 68.868 -0.341 0.000 1.018 63 T HN 0.392 nan 8.240 nan 0.000 0.521 64 H N 1.344 120.266 119.070 -0.247 0.000 2.604 64 H HA -0.135 4.445 4.556 0.039 0.000 0.321 64 H C -1.188 174.031 175.328 -0.181 0.000 1.132 64 H CA 0.541 56.457 56.048 -0.220 0.000 1.129 64 H CB -2.466 27.340 29.762 0.074 0.000 1.526 64 H HN 0.494 nan 8.280 nan 0.000 0.415 65 Q N 0.025 119.571 119.800 -0.422 0.000 2.456 65 Q HA 0.691 5.054 4.340 0.039 0.000 0.283 65 Q C -0.234 175.632 176.000 -0.222 0.000 1.084 65 Q CA -1.022 54.672 55.803 -0.182 0.000 0.801 65 Q CB 3.226 31.852 28.738 -0.187 0.000 1.434 65 Q HN 0.166 nan 8.270 nan 0.000 0.419 66 V N 1.189 121.091 119.914 -0.021 0.000 2.581 66 V HA 0.378 4.521 4.120 0.039 0.000 0.303 66 V C -0.524 175.396 176.094 -0.291 0.000 1.041 66 V CA -0.600 61.583 62.300 -0.196 0.000 0.907 66 V CB 1.928 33.599 31.823 -0.255 0.000 0.994 66 V HN 0.690 nan 8.190 nan 0.000 0.442 67 Q N 3.035 122.577 119.800 -0.430 0.000 2.327 67 Q HA 0.386 4.749 4.340 0.039 0.000 0.270 67 Q C -1.788 173.961 176.000 -0.419 0.000 1.022 67 Q CA -0.526 55.099 55.803 -0.297 0.000 0.773 67 Q CB 1.182 29.810 28.738 -0.183 0.000 1.251 67 Q HN 0.688 nan 8.270 nan 0.000 0.457 68 W N 2.384 123.584 121.300 -0.167 0.000 2.313 68 W HA 0.361 5.048 4.660 0.044 0.000 0.328 68 W C 0.165 176.588 176.519 -0.160 0.000 1.197 68 W CA -0.392 56.832 57.345 -0.201 0.000 1.235 68 W CB 0.846 30.141 29.460 -0.276 0.000 1.158 68 W HN 0.512 nan 8.180 nan 0.000 0.578 69 Q N 1.552 121.396 119.800 0.073 0.000 2.193 69 Q HA 0.631 4.995 4.340 0.039 0.000 0.246 69 Q C 0.109 176.116 176.000 0.012 0.000 0.959 69 Q CA -1.054 54.758 55.803 0.014 0.000 0.904 69 Q CB 1.268 29.997 28.738 -0.015 0.000 1.238 69 Q HN 0.588 nan 8.270 nan 0.000 0.469 70 A N 1.505 124.321 122.820 -0.007 0.000 2.586 70 A HA -0.054 4.289 4.320 0.039 0.000 0.231 70 A C 0.136 177.711 177.584 -0.016 0.000 1.055 70 A CA 0.125 52.151 52.037 -0.018 0.000 0.756 70 A CB -0.140 18.855 19.000 -0.008 0.000 0.988 70 A HN 0.688 nan 8.150 nan 0.000 0.509 71 Q N 1.145 120.927 119.800 -0.031 0.000 2.394 71 Q HA 0.498 4.861 4.340 0.039 0.000 0.248 71 Q C -0.235 175.784 176.000 0.031 0.000 0.992 71 Q CA 0.146 55.953 55.803 0.008 0.000 0.888 71 Q CB 0.579 29.334 28.738 0.028 0.000 1.257 71 Q HN 0.798 nan 8.270 nan 0.000 0.462 72 E N -0.204 120.026 120.200 0.049 0.000 2.392 72 E HA 0.429 4.802 4.350 0.039 0.000 0.279 72 E C -1.490 175.132 176.600 0.038 0.000 0.964 72 E CA -1.085 55.341 56.400 0.044 0.000 0.777 72 E CB 1.459 31.190 29.700 0.051 0.000 1.249 72 E HN 0.402 nan 8.360 nan 0.000 0.449 73 V N 1.988 121.913 119.914 0.018 0.000 2.488 73 V HA 0.067 4.211 4.120 0.039 0.000 0.277 73 V C 0.321 176.400 176.094 -0.024 0.000 1.046 73 V CA -0.592 61.697 62.300 -0.018 0.000 0.986 73 V CB 1.318 33.118 31.823 -0.037 0.000 0.989 73 V HN 0.587 nan 8.190 nan 0.000 0.475 74 V N 6.040 125.898 119.914 -0.093 0.000 1.973 74 V HA 0.065 4.209 4.120 0.039 0.000 0.255 74 V C 1.752 177.720 176.094 -0.211 0.000 1.605 74 V CA 0.650 62.829 62.300 -0.202 0.000 1.542 74 V CB -0.606 30.933 31.823 -0.473 0.000 1.504 74 V HN 1.104 nan 8.190 nan 0.000 0.505 75 A N 2.144 124.915 122.820 -0.082 0.000 2.038 75 A HA -0.296 4.047 4.320 0.039 0.000 0.224 75 A C 2.189 179.729 177.584 -0.074 0.000 1.190 75 A CA 1.994 53.996 52.037 -0.059 0.000 0.668 75 A CB -0.236 18.764 19.000 0.001 0.000 0.820 75 A HN 0.630 nan 8.150 nan 0.000 0.474 76 Q N -0.951 118.803 119.800 -0.077 0.000 2.187 76 Q HA 0.095 4.458 4.340 0.039 0.000 0.199 76 Q C 1.453 177.375 176.000 -0.129 0.000 0.957 76 Q CA 0.921 56.698 55.803 -0.043 0.000 0.857 76 Q CB -0.636 28.136 28.738 0.057 0.000 0.929 76 Q HN 0.648 nan 8.270 nan 0.000 0.453 77 A N 2.573 125.172 122.820 -0.368 0.000 2.993 77 A HA 0.217 4.560 4.320 0.039 0.000 0.281 77 A C -0.027 177.146 177.584 -0.686 0.000 1.847 77 A CA 0.064 51.626 52.037 -0.792 0.000 1.470 77 A CB -1.120 17.210 19.000 -1.118 0.000 1.028 77 A HN 0.339 nan 8.150 nan 0.000 0.604 78 R N 0.052 120.460 120.500 -0.153 0.000 3.197 78 R HA 0.457 4.821 4.340 0.039 0.000 0.261 78 R C -2.065 174.317 176.300 0.137 0.000 1.015 78 R CA -0.831 55.299 56.100 0.050 0.000 0.949 78 R CB 0.247 30.523 30.300 -0.042 0.000 1.256 78 R HN 0.159 nan 8.270 nan 0.000 0.514 79 L N 1.643 122.947 121.223 0.135 0.000 2.334 79 L HA 0.417 4.781 4.340 0.039 0.000 0.275 79 L C 0.034 176.962 176.870 0.097 0.000 1.036 79 L CA -1.036 53.821 54.840 0.029 0.000 0.807 79 L CB 1.520 43.443 42.059 -0.226 0.000 1.231 79 L HN 0.734 nan 8.230 nan 0.000 0.438 80 D N 1.891 122.344 120.400 0.088 0.000 2.581 80 D HA -0.012 4.651 4.640 0.039 0.000 0.238 80 D C 1.109 177.551 176.300 0.237 0.000 1.145 80 D CA 1.514 55.589 54.000 0.125 0.000 0.866 80 D CB 0.893 41.745 40.800 0.087 0.000 1.151 80 D HN 0.806 nan 8.370 nan 0.000 0.500 81 G N 3.215 112.114 108.800 0.165 0.000 2.168 81 G HA2 -0.273 3.711 3.960 0.039 0.000 0.263 81 G HA3 -0.273 3.711 3.960 0.039 0.000 0.263 81 G C 0.152 175.103 174.900 0.085 0.000 0.977 81 G CA 0.779 45.950 45.100 0.118 0.000 0.659 81 G HN 0.731 nan 8.290 nan 0.000 0.533 82 H N -0.494 118.602 119.070 0.042 0.000 2.616 82 H HA 0.744 5.324 4.556 0.039 0.000 0.353 82 H C 0.734 176.089 175.328 0.045 0.000 1.170 82 H CA -0.241 55.838 56.048 0.051 0.000 1.212 82 H CB 0.968 30.773 29.762 0.072 0.000 1.653 82 H HN 0.615 nan 8.280 nan 0.000 0.537 83 R N -0.004 120.591 120.500 0.159 0.000 2.607 83 R HA 0.787 5.151 4.340 0.039 0.000 0.261 83 R C -0.905 175.465 176.300 0.117 0.000 1.051 83 R CA -0.842 55.313 56.100 0.092 0.000 1.110 83 R CB 1.015 31.346 30.300 0.051 0.000 1.158 83 R HN 0.400 nan 8.270 nan 0.000 0.543 84 S N 1.452 117.186 115.700 0.056 0.000 2.500 84 S HA 0.647 5.141 4.470 0.039 0.000 0.301 84 S C -0.475 174.145 174.600 0.035 0.000 1.092 84 S CA -0.943 57.297 58.200 0.066 0.000 1.030 84 S CB 1.340 64.471 63.200 -0.116 0.000 1.031 84 S HN 0.686 nan 8.310 nan 0.000 0.483 85 M N 0.794 120.447 119.600 0.088 0.000 2.682 85 M HA 0.584 5.087 4.480 0.039 0.000 0.272 85 M C -1.282 175.074 176.300 0.093 0.000 1.232 85 M CA -0.744 54.589 55.300 0.055 0.000 0.849 85 M CB 1.373 33.990 32.600 0.028 0.000 1.695 85 M HN 0.559 nan 8.290 nan 0.000 0.481 86 N N 0.697 119.448 118.700 0.085 0.000 2.725 86 N HA -0.069 4.695 4.740 0.039 0.000 0.256 86 N C -2.707 172.877 175.510 0.124 0.000 1.087 86 N CA 0.273 53.391 53.050 0.114 0.000 0.690 86 N CB -0.989 37.557 38.487 0.099 0.000 0.891 86 N HN 0.573 nan 8.380 nan 0.000 0.553 87 P HA 0.171 nan 4.420 nan 0.000 0.271 87 P C -0.309 177.019 177.300 0.047 0.000 1.216 87 P CA 0.005 63.128 63.100 0.038 0.000 0.771 87 P CB 0.769 32.460 31.700 -0.015 0.000 0.864 88 C N 5.873 125.205 119.300 0.053 0.000 2.801 88 C HA 0.347 4.831 4.460 0.039 0.000 0.296 88 C C -2.086 173.000 174.990 0.160 0.000 1.054 88 C CA -1.668 57.432 59.018 0.137 0.000 1.442 88 C CB 1.158 29.013 27.740 0.192 0.000 1.860 88 C HN 0.496 nan 8.230 nan 0.000 0.459 89 P HA 0.552 nan 4.420 nan 0.000 0.277 89 P C -1.030 176.473 177.300 0.338 0.000 1.240 89 P CA -0.141 63.010 63.100 0.084 0.000 0.798 89 P CB 1.888 33.584 31.700 -0.008 0.000 0.979 90 L N 2.648 124.123 121.223 0.420 0.000 2.641 90 L HA 0.429 4.793 4.340 0.039 0.000 0.261 90 L C -2.114 175.098 176.870 0.570 0.000 0.926 90 L CA -0.863 54.268 54.840 0.485 0.000 0.917 90 L CB 1.471 43.834 42.059 0.506 0.000 1.361 90 L HN 0.266 nan 8.230 nan 0.000 0.417 91 Y N 3.912 124.440 120.300 0.379 0.000 2.331 91 Y HA 0.502 5.075 4.550 0.039 0.000 0.338 91 Y C -0.371 175.735 175.900 0.343 0.000 0.992 91 Y CA -0.496 57.814 58.100 0.350 0.000 1.121 91 Y CB 1.092 39.712 38.460 0.266 0.000 1.184 91 Y HN 0.716 nan 8.280 nan 0.000 0.469 92 D N 5.106 125.420 120.400 -0.143 0.000 2.365 92 D HA 0.211 4.874 4.640 0.039 0.000 0.237 92 D C 0.740 176.771 176.300 -0.450 0.000 1.190 92 D CA 0.384 54.338 54.000 -0.076 0.000 0.867 92 D CB 1.433 42.368 40.800 0.225 0.000 1.050 92 D HN 0.849 nan 8.370 nan 0.000 0.491 93 A N 4.215 126.926 122.820 -0.181 0.000 2.076 93 A HA -0.205 4.138 4.320 0.039 0.000 0.220 93 A C 1.929 179.494 177.584 -0.031 0.000 1.160 93 A CA 1.301 53.302 52.037 -0.059 0.000 0.653 93 A CB -0.129 18.949 19.000 0.129 0.000 0.801 93 A HN 0.682 nan 8.150 nan 0.000 0.455 94 Q N -1.180 118.609 119.800 -0.019 0.000 2.089 94 Q HA -0.083 4.281 4.340 0.039 0.000 0.195 94 Q C 2.168 178.103 176.000 -0.110 0.000 0.963 94 Q CA 1.777 57.559 55.803 -0.036 0.000 0.834 94 Q CB -0.224 28.504 28.738 -0.016 0.000 0.906 94 Q HN 0.827 nan 8.270 nan 0.000 0.452 95 T N -3.456 111.008 114.554 -0.151 0.000 3.081 95 T HA 0.228 4.602 4.350 0.039 0.000 0.250 95 T C 1.299 175.929 174.700 -0.118 0.000 1.100 95 T CA 0.518 62.534 62.100 -0.141 0.000 1.038 95 T CB 0.408 69.198 68.868 -0.130 0.000 0.962 95 T HN 0.444 nan 8.240 nan 0.000 0.516 96 G N 1.448 110.133 108.800 -0.192 0.000 2.203 96 G HA2 -0.248 3.736 3.960 0.039 0.000 0.263 96 G HA3 -0.248 3.736 3.960 0.039 0.000 0.263 96 G C 0.080 174.929 174.900 -0.086 0.000 1.012 96 G CA 0.456 45.474 45.100 -0.137 0.000 0.749 96 G HN 0.708 nan 8.290 nan 0.000 0.512 97 T N 0.620 115.061 114.554 -0.187 0.000 2.799 97 T HA 0.562 4.936 4.350 0.039 0.000 0.286 97 T C 0.394 175.042 174.700 -0.087 0.000 0.973 97 T CA -0.463 61.535 62.100 -0.170 0.000 1.035 97 T CB 2.090 70.789 68.868 -0.281 0.000 0.932 97 T HN 0.300 nan 8.240 nan 0.000 0.469 98 L N 4.020 125.219 121.223 -0.041 0.000 2.292 98 L HA 0.547 4.911 4.340 0.039 0.000 0.284 98 L C -1.257 175.607 176.870 -0.009 0.000 1.065 98 L CA -0.631 54.318 54.840 0.181 0.000 0.806 98 L CB 0.418 42.576 42.059 0.164 0.000 1.175 98 L HN 0.608 nan 8.230 nan 0.000 0.431 99 F N 5.102 125.176 119.950 0.206 0.000 2.495 99 F HA 0.423 4.973 4.527 0.039 0.000 0.327 99 F C -0.275 175.462 175.800 -0.104 0.000 1.103 99 F CA -0.710 57.276 58.000 -0.024 0.000 0.949 99 F CB 1.857 40.717 39.000 -0.233 0.000 1.142 99 F HN 0.226 nan 8.300 nan 0.000 0.457 100 L N 5.090 126.286 121.223 -0.046 0.000 2.388 100 L HA 0.575 4.939 4.340 0.039 0.000 0.267 100 L C -1.627 175.144 176.870 -0.164 0.000 0.995 100 L CA -0.510 54.226 54.840 -0.173 0.000 0.864 100 L CB 0.051 41.904 42.059 -0.343 0.000 1.216 100 L HN 0.323 nan 8.230 nan 0.000 0.430 101 F N 5.813 125.818 119.950 0.092 0.000 2.385 101 F HA 0.695 5.245 4.527 0.038 0.000 0.336 101 F C 0.212 176.066 175.800 0.089 0.000 1.100 101 F CA -0.156 57.836 58.000 -0.014 0.000 1.116 101 F CB 0.973 39.879 39.000 -0.156 0.000 1.166 101 F HN 0.475 nan 8.300 nan 0.000 0.511 102 F N 0.557 120.534 119.950 0.045 0.000 2.789 102 F HA 0.765 5.315 4.527 0.038 0.000 0.319 102 F C -1.909 173.879 175.800 -0.019 0.000 1.168 102 F CA -1.477 56.515 58.000 -0.013 0.000 0.934 102 F CB 0.933 39.895 39.000 -0.062 0.000 1.375 102 F HN 0.043 nan 8.300 nan 0.000 0.480 103 I N 1.804 122.469 120.570 0.158 0.000 2.493 103 I HA 0.683 4.877 4.170 0.039 0.000 0.298 103 I C -0.527 175.683 176.117 0.155 0.000 0.998 103 I CA -1.164 60.139 61.300 0.005 0.000 1.137 103 I CB 1.418 39.361 38.000 -0.095 0.000 1.310 103 I HN 0.906 nan 8.210 nan 0.000 0.445 104 A N 7.780 130.656 122.820 0.094 0.000 2.340 104 A HA 0.785 5.129 4.320 0.039 0.000 0.297 104 A C -0.762 176.981 177.584 0.265 0.000 1.195 104 A CA -0.403 51.752 52.037 0.197 0.000 0.769 104 A CB 0.515 19.583 19.000 0.114 0.000 1.163 104 A HN 0.555 nan 8.150 nan 0.000 0.472 105 I N 3.097 123.801 120.570 0.223 0.000 2.406 105 I HA 0.317 4.511 4.170 0.039 0.000 0.290 105 I C -2.448 173.686 176.117 0.028 0.000 0.999 105 I CA -2.492 58.900 61.300 0.154 0.000 1.124 105 I CB 2.418 40.452 38.000 0.056 0.000 1.289 105 I HN 0.346 nan 8.210 nan 0.000 0.441 106 P HA -0.069 nan 4.420 nan 0.000 0.255 106 P C 0.850 178.044 177.300 -0.176 0.000 1.161 106 P CA 1.048 63.897 63.100 -0.419 0.000 0.768 106 P CB 0.211 31.726 31.700 -0.308 0.000 0.746 107 G N 4.653 113.364 108.800 -0.148 0.000 2.660 107 G HA2 -0.361 3.622 3.960 0.039 0.000 0.338 107 G HA3 -0.361 3.622 3.960 0.039 0.000 0.338 107 G C 0.449 175.336 174.900 -0.021 0.000 1.336 107 G CA 0.219 45.284 45.100 -0.058 0.000 0.990 107 G HN 0.562 nan 8.290 nan 0.000 0.537 108 Q N -0.256 119.541 119.800 -0.005 0.000 2.217 108 Q HA 0.410 4.773 4.340 0.039 0.000 0.226 108 Q C 0.314 176.311 176.000 -0.005 0.000 0.875 108 Q CA -0.375 55.439 55.803 0.018 0.000 0.974 108 Q CB 0.779 29.552 28.738 0.059 0.000 1.079 108 Q HN 0.345 nan 8.270 nan 0.000 0.463 109 V N 2.765 122.668 119.914 -0.018 0.000 2.450 109 V HA -0.037 4.106 4.120 0.039 0.000 0.281 109 V C 1.092 177.173 176.094 -0.022 0.000 1.019 109 V CA 0.255 62.544 62.300 -0.019 0.000 1.062 109 V CB 0.103 31.915 31.823 -0.018 0.000 0.979 109 V HN 0.417 nan 8.190 nan 0.000 0.477 110 T N 1.463 115.998 114.554 -0.031 0.000 2.726 110 T HA 0.111 4.485 4.350 0.039 0.000 0.294 110 T C 1.109 175.786 174.700 -0.039 0.000 1.013 110 T CA 0.271 62.344 62.100 -0.044 0.000 0.996 110 T CB 1.012 69.846 68.868 -0.057 0.000 1.016 110 T HN 0.787 nan 8.240 nan 0.000 0.529 111 E N -0.229 119.943 120.200 -0.046 0.000 2.076 111 E HA -0.176 4.197 4.350 0.039 0.000 0.190 111 E C 2.097 178.648 176.600 -0.081 0.000 0.979 111 E CA 0.559 56.930 56.400 -0.049 0.000 0.807 111 E CB -0.160 29.521 29.700 -0.031 0.000 0.761 111 E HN 0.625 nan 8.360 nan 0.000 0.454 112 Q N 1.046 120.798 119.800 -0.078 0.000 2.077 112 Q HA -0.226 4.137 4.340 0.039 0.000 0.206 112 Q C 2.048 178.004 176.000 -0.074 0.000 0.989 112 Q CA 2.074 57.825 55.803 -0.086 0.000 0.853 112 Q CB -0.288 28.410 28.738 -0.066 0.000 0.907 112 Q HN 0.391 nan 8.270 nan 0.000 0.418 113 Q N -0.531 119.237 119.800 -0.052 0.000 2.061 113 Q HA -0.231 4.132 4.340 0.039 0.000 0.204 113 Q C 2.197 178.177 176.000 -0.033 0.000 0.984 113 Q CA 1.862 57.643 55.803 -0.036 0.000 0.846 113 Q CB -0.124 28.600 28.738 -0.024 0.000 0.902 113 Q HN 0.515 nan 8.270 nan 0.000 0.421 114 Q N 0.027 119.807 119.800 -0.033 0.000 2.124 114 Q HA -0.153 4.210 4.340 0.039 0.000 0.202 114 Q C 2.157 178.130 176.000 -0.046 0.000 0.977 114 Q CA 1.004 56.795 55.803 -0.019 0.000 0.850 114 Q CB -0.095 28.641 28.738 -0.003 0.000 0.901 114 Q HN 0.400 nan 8.270 nan 0.000 0.429 115 L N 0.807 121.967 121.223 -0.106 0.000 1.988 115 L HA -0.228 4.136 4.340 0.039 0.000 0.207 115 L C 2.657 179.475 176.870 -0.085 0.000 1.071 115 L CA 1.577 56.324 54.840 -0.156 0.000 0.744 115 L CB -0.751 41.139 42.059 -0.282 0.000 0.893 115 L HN 0.379 nan 8.230 nan 0.000 0.433 116 Q N -1.448 118.310 119.800 -0.068 0.000 2.488 116 Q HA -0.103 4.261 4.340 0.039 0.000 0.211 116 Q C 1.319 177.307 176.000 -0.019 0.000 0.967 116 Q CA 1.363 57.143 55.803 -0.039 0.000 0.926 116 Q CB -0.235 28.481 28.738 -0.036 0.000 0.992 116 Q HN 0.317 nan 8.270 nan 0.000 0.506 117 T N 0.382 114.926 114.554 -0.015 0.000 3.022 117 T HA 0.185 4.559 4.350 0.039 0.000 0.250 117 T C -0.125 174.582 174.700 0.011 0.000 1.060 117 T CA -0.249 61.852 62.100 0.001 0.000 1.013 117 T CB 0.177 69.047 68.868 0.004 0.000 0.982 117 T HN 0.380 nan 8.240 nan 0.000 0.508 118 R N 0.410 120.914 120.500 0.008 0.000 3.627 118 R HA -0.167 4.197 4.340 0.039 0.000 0.281 118 R C -0.230 176.092 176.300 0.038 0.000 1.140 118 R CA 0.463 56.578 56.100 0.025 0.000 0.761 118 R CB -2.020 28.298 30.300 0.031 0.000 1.181 118 R HN 0.389 nan 8.270 nan 0.000 0.472 119 A N 1.259 124.102 122.820 0.038 0.000 2.323 119 A HA 0.394 4.738 4.320 0.039 0.000 0.305 119 A C -0.353 177.274 177.584 0.071 0.000 1.275 119 A CA -0.665 51.407 52.037 0.058 0.000 0.804 119 A CB 0.833 19.868 19.000 0.057 0.000 1.152 119 A HN 0.228 nan 8.150 nan 0.000 0.487 120 N N 2.037 120.775 118.700 0.062 0.000 2.452 120 N HA 0.253 5.017 4.740 0.039 0.000 0.266 120 N C 0.431 176.069 175.510 0.213 0.000 1.175 120 N CA 0.397 53.470 53.050 0.039 0.000 0.945 120 N CB 1.068 39.400 38.487 -0.259 0.000 1.063 120 N HN 0.665 nan 8.380 nan 0.000 0.472 121 V N -0.161 119.898 119.914 0.242 0.000 3.276 121 V HA 0.328 4.471 4.120 0.039 0.000 0.319 121 V C 0.430 176.728 176.094 0.340 0.000 1.476 121 V CA -0.445 62.044 62.300 0.315 0.000 1.097 121 V CB -0.447 31.482 31.823 0.177 0.000 0.988 121 V HN 0.460 nan 8.190 nan 0.000 0.473 122 T N 3.036 117.797 114.554 0.344 0.000 2.904 122 T HA 0.592 4.966 4.350 0.039 0.000 0.290 122 T C -0.065 174.933 174.700 0.497 0.000 1.018 122 T CA -0.186 62.057 62.100 0.240 0.000 1.075 122 T CB 1.014 69.817 68.868 -0.108 0.000 0.986 122 T HN 0.472 nan 8.240 nan 0.000 0.523 123 R N 1.454 122.133 120.500 0.299 0.000 2.628 123 R HA 0.433 4.796 4.340 0.039 0.000 0.288 123 R C -1.295 175.148 176.300 0.238 0.000 0.980 123 R CA -1.107 55.197 56.100 0.340 0.000 0.891 123 R CB 1.813 32.179 30.300 0.110 0.000 1.188 123 R HN 0.358 nan 8.270 nan 0.000 0.450 124 L N 2.867 124.309 121.223 0.365 0.000 2.315 124 L HA 0.283 4.647 4.340 0.039 0.000 0.283 124 L C -0.883 175.860 176.870 -0.211 0.000 1.089 124 L CA 0.070 54.968 54.840 0.096 0.000 0.833 124 L CB 0.329 42.379 42.059 -0.015 0.000 1.170 124 L HN 0.665 nan 8.230 nan 0.000 0.442 125 C N 4.020 123.027 119.300 -0.489 0.000 2.771 125 C HA 0.918 5.402 4.460 0.039 0.000 0.333 125 C C -0.334 174.175 174.990 -0.803 0.000 1.267 125 C CA -0.611 57.948 59.018 -0.765 0.000 1.721 125 C CB 1.925 28.883 27.740 -1.303 0.000 2.222 125 C HN 0.913 nan 8.230 nan 0.000 0.485 126 Q N -0.116 119.382 119.800 -0.503 0.000 2.472 126 Q HA 0.841 5.205 4.340 0.039 0.000 0.281 126 Q C -2.227 173.836 176.000 0.106 0.000 0.997 126 Q CA -0.630 55.080 55.803 -0.155 0.000 0.828 126 Q CB 1.553 30.256 28.738 -0.058 0.000 1.443 126 Q HN 0.437 nan 8.270 nan 0.000 0.390 127 V N 1.261 121.272 119.914 0.161 0.000 2.888 127 V HA 0.762 4.905 4.120 0.039 0.000 0.309 127 V C -0.601 175.662 176.094 0.281 0.000 1.114 127 V CA -0.095 62.337 62.300 0.220 0.000 0.940 127 V CB 2.307 34.228 31.823 0.165 0.000 1.021 127 V HN 1.031 nan 8.190 nan 0.000 0.426 128 T N -0.028 114.682 114.554 0.260 0.000 2.932 128 T HA 0.821 5.195 4.350 0.039 0.000 0.289 128 T C -0.438 174.288 174.700 0.044 0.000 1.039 128 T CA -0.875 61.258 62.100 0.055 0.000 1.024 128 T CB 1.888 70.594 68.868 -0.270 0.000 1.090 128 T HN 0.737 nan 8.240 nan 0.000 0.496 129 S N 0.071 115.608 115.700 -0.272 0.000 2.572 129 S HA 0.546 5.039 4.470 0.039 0.000 0.274 129 S C 0.146 174.531 174.600 -0.358 0.000 1.150 129 S CA -0.409 57.490 58.200 -0.502 0.000 0.944 129 S CB 1.345 63.801 63.200 -1.241 0.000 1.071 129 S HN 1.098 nan 8.310 nan 0.000 0.479 130 T N 0.329 114.703 114.554 -0.300 0.000 3.248 130 T HA 0.335 4.708 4.350 0.039 0.000 0.271 130 T C -0.339 174.179 174.700 -0.302 0.000 1.005 130 T CA -0.243 61.708 62.100 -0.247 0.000 0.902 130 T CB -0.363 68.398 68.868 -0.178 0.000 1.102 130 T HN 0.612 nan 8.240 nan 0.000 0.548 131 D N 0.067 120.245 120.400 -0.370 0.000 3.007 131 D HA 0.061 4.725 4.640 0.039 0.000 0.363 131 D C 0.041 176.148 176.300 -0.321 0.000 1.474 131 D CA -0.621 53.157 54.000 -0.370 0.000 0.767 131 D CB -1.010 39.649 40.800 -0.234 0.000 1.227 131 D HN 0.254 nan 8.370 nan 0.000 0.471 132 H N 0.518 119.477 119.070 -0.185 0.000 2.776 132 H HA -0.145 4.434 4.556 0.039 0.000 0.300 132 H C 1.483 176.682 175.328 -0.214 0.000 1.161 132 H CA 1.602 57.542 56.048 -0.180 0.000 1.147 132 H CB -1.687 27.982 29.762 -0.155 0.000 1.366 132 H HN 0.817 nan 8.280 nan 0.000 0.397 133 G N -0.578 108.006 108.800 -0.361 0.000 2.175 133 G HA2 -0.394 3.590 3.960 0.039 0.000 0.244 133 G HA3 -0.394 3.590 3.960 0.039 0.000 0.244 133 G C 1.142 175.868 174.900 -0.290 0.000 0.982 133 G CA 0.840 45.671 45.100 -0.450 0.000 0.641 133 G HN 0.626 nan 8.290 nan 0.000 0.527 134 R N 0.895 121.246 120.500 -0.249 0.000 2.092 134 R HA 0.112 4.476 4.340 0.039 0.000 0.231 134 R C 1.065 177.288 176.300 -0.128 0.000 1.119 134 R CA 2.121 58.147 56.100 -0.124 0.000 0.970 134 R CB -0.103 30.137 30.300 -0.100 0.000 0.864 134 R HN 0.697 nan 8.270 nan 0.000 0.440 135 T N -2.981 111.406 114.554 -0.278 0.000 2.916 135 T HA 0.472 4.846 4.350 0.039 0.000 0.305 135 T C -1.221 173.273 174.700 -0.343 0.000 1.119 135 T CA -0.973 61.029 62.100 -0.164 0.000 1.008 135 T CB 1.306 70.122 68.868 -0.086 0.000 1.129 135 T HN 0.212 nan 8.240 nan 0.000 0.480 136 W N 1.050 122.354 121.300 0.007 0.000 2.762 136 W HA 0.673 5.358 4.660 0.041 0.000 0.355 136 W C 0.777 177.296 176.519 0.001 0.000 1.124 136 W CA -0.724 56.625 57.345 0.006 0.000 1.141 136 W CB 1.639 31.113 29.460 0.023 0.000 1.432 136 W HN 0.982 nan 8.180 nan 0.000 0.586 137 S N -0.194 115.670 115.700 0.273 0.000 2.652 137 S HA 0.522 5.016 4.470 0.039 0.000 0.267 137 S C 0.030 174.725 174.600 0.159 0.000 1.201 137 S CA -0.849 57.443 58.200 0.154 0.000 0.996 137 S CB 0.509 63.777 63.200 0.114 0.000 1.054 137 S HN 0.317 nan 8.310 nan 0.000 0.561 138 S N 3.061 118.827 115.700 0.110 0.000 2.580 138 S HA 0.381 4.874 4.470 0.039 0.000 0.274 138 S C -2.236 172.432 174.600 0.114 0.000 1.329 138 S CA -0.884 57.374 58.200 0.098 0.000 1.036 138 S CB 0.128 63.371 63.200 0.071 0.000 0.919 138 S HN 0.642 nan 8.310 nan 0.000 0.515 139 P HA 0.100 nan 4.420 nan 0.000 0.268 139 P C -0.821 176.534 177.300 0.091 0.000 1.205 139 P CA -0.185 63.010 63.100 0.158 0.000 0.771 139 P CB 0.418 32.246 31.700 0.214 0.000 0.858 140 R N 2.437 122.976 120.500 0.066 0.000 2.310 140 R HA 0.176 4.539 4.340 0.039 0.000 0.316 140 R C -0.388 175.891 176.300 -0.034 0.000 1.004 140 R CA -0.523 55.598 56.100 0.036 0.000 0.900 140 R CB 0.135 30.484 30.300 0.082 0.000 1.152 140 R HN 0.294 nan 8.270 nan 0.000 0.513 141 D N 5.566 125.936 120.400 -0.050 0.000 2.367 141 D HA -0.008 4.656 4.640 0.039 0.000 0.255 141 D C 0.738 176.999 176.300 -0.066 0.000 1.300 141 D CA 0.016 53.960 54.000 -0.094 0.000 0.959 141 D CB 0.707 41.453 40.800 -0.089 0.000 1.064 141 D HN 0.664 nan 8.370 nan 0.000 0.509 142 L N 2.808 123.975 121.223 -0.093 0.000 2.552 142 L HA -0.049 4.315 4.340 0.039 0.000 0.227 142 L C 2.241 179.068 176.870 -0.072 0.000 1.146 142 L CA 0.088 54.885 54.840 -0.072 0.000 0.858 142 L CB -0.464 41.493 42.059 -0.169 0.000 0.969 142 L HN 0.308 nan 8.230 nan 0.000 0.451 143 T N 0.070 114.586 114.554 -0.064 0.000 2.635 143 T HA -0.288 4.086 4.350 0.039 0.000 0.265 143 T C 1.392 176.057 174.700 -0.059 0.000 1.058 143 T CA 2.210 64.289 62.100 -0.034 0.000 1.162 143 T CB -0.258 68.583 68.868 -0.046 0.000 0.859 143 T HN 0.394 nan 8.240 nan 0.000 0.449 144 D N 0.901 121.256 120.400 -0.075 0.000 2.084 144 D HA 0.028 4.691 4.640 0.039 0.000 0.196 144 D C 2.390 178.683 176.300 -0.013 0.000 0.985 144 D CA 1.391 55.351 54.000 -0.066 0.000 0.826 144 D CB -0.611 40.153 40.800 -0.061 0.000 0.978 144 D HN 0.452 nan 8.370 nan 0.000 0.456 145 A N 0.447 123.280 122.820 0.022 0.000 2.015 145 A HA 0.109 4.453 4.320 0.039 0.000 0.219 145 A C 2.141 179.797 177.584 0.119 0.000 1.163 145 A CA 1.916 53.995 52.037 0.070 0.000 0.646 145 A CB -0.278 18.784 19.000 0.104 0.000 0.806 145 A HN 0.242 nan 8.150 nan 0.000 0.448 146 A N -0.648 122.243 122.820 0.119 0.000 1.924 146 A HA 0.312 4.656 4.320 0.039 0.000 0.211 146 A C 1.988 179.729 177.584 0.261 0.000 1.198 146 A CA 1.050 53.228 52.037 0.235 0.000 0.657 146 A CB -0.211 18.847 19.000 0.096 0.000 0.852 146 A HN 0.400 nan 8.150 nan 0.000 0.454 147 I N -1.686 118.962 120.570 0.130 0.000 2.681 147 I HA 0.221 4.415 4.170 0.039 0.000 0.247 147 I C 2.144 178.202 176.117 -0.099 0.000 1.091 147 I CA 0.692 61.981 61.300 -0.018 0.000 1.442 147 I CB -0.845 37.086 38.000 -0.115 0.000 1.219 147 I HN 0.451 nan 8.210 nan 0.000 0.451 148 G N 2.142 110.904 108.800 -0.064 0.000 2.692 148 G HA2 -0.330 3.653 3.960 0.039 0.000 0.339 148 G HA3 -0.330 3.653 3.960 0.039 0.000 0.339 148 G C -1.042 173.802 174.900 -0.092 0.000 1.226 148 G CA 0.810 45.867 45.100 -0.071 0.000 0.979 148 G HN 0.216 nan 8.290 nan 0.000 0.549 149 P HA -0.076 nan 4.420 nan 0.000 0.217 149 P C 2.095 179.295 177.300 -0.166 0.000 1.158 149 P CA 3.302 66.344 63.100 -0.097 0.000 0.887 149 P CB -0.369 31.286 31.700 -0.075 0.000 0.792 150 A N -2.380 120.267 122.820 -0.289 0.000 2.119 150 A HA -0.156 4.187 4.320 0.039 0.000 0.217 150 A C 2.054 179.150 177.584 -0.814 0.000 1.153 150 A CA 0.617 52.326 52.037 -0.546 0.000 0.692 150 A CB -1.720 16.866 19.000 -0.690 0.000 0.799 150 A HN 0.148 nan 8.150 nan 0.000 0.458 151 Y N 1.740 121.645 120.300 -0.658 0.000 2.228 151 Y HA -0.333 4.241 4.550 0.039 0.000 0.285 151 Y C 2.384 178.111 175.900 -0.287 0.000 1.178 151 Y CA 2.332 60.128 58.100 -0.506 0.000 1.202 151 Y CB -0.071 38.239 38.460 -0.249 0.000 0.974 151 Y HN 0.525 nan 8.280 nan 0.000 0.527 152 R N -0.389 120.047 120.500 -0.107 0.000 2.297 152 R HA 0.048 4.411 4.340 0.039 0.000 0.197 152 R C 1.215 177.461 176.300 -0.090 0.000 0.943 152 R CA 1.134 57.206 56.100 -0.045 0.000 1.038 152 R CB -0.362 29.945 30.300 0.012 0.000 0.957 152 R HN 0.348 nan 8.270 nan 0.000 0.484 153 E N 0.022 120.096 120.200 -0.211 0.000 2.478 153 E HA 0.021 4.394 4.350 0.039 0.000 0.194 153 E C -0.572 176.113 176.600 0.141 0.000 1.045 153 E CA 0.052 56.403 56.400 -0.083 0.000 0.868 153 E CB 0.242 29.869 29.700 -0.122 0.000 0.885 153 E HN 0.263 nan 8.360 nan 0.000 0.505 154 W N -0.025 121.239 121.300 -0.060 0.000 2.666 154 W HA 0.312 4.996 4.660 0.041 0.000 0.334 154 W C 0.976 177.475 176.519 -0.034 0.000 1.051 154 W CA -1.593 55.731 57.345 -0.035 0.000 1.224 154 W CB 1.119 30.558 29.460 -0.036 0.000 1.405 154 W HN -0.217 nan 8.180 nan 0.000 0.513 155 S N 0.751 116.610 115.700 0.264 0.000 2.387 155 S HA -0.026 4.467 4.470 0.039 0.000 0.226 155 S C 0.612 175.298 174.600 0.143 0.000 1.026 155 S CA 1.346 59.631 58.200 0.141 0.000 0.972 155 S CB 0.129 63.377 63.200 0.081 0.000 0.814 155 S HN 0.557 nan 8.310 nan 0.000 0.477 156 T N -0.412 114.295 114.554 0.254 0.000 2.770 156 T HA 0.507 4.881 4.350 0.039 0.000 0.323 156 T C -1.976 172.932 174.700 0.347 0.000 1.683 156 T CA -0.845 61.410 62.100 0.258 0.000 1.024 156 T CB 0.645 69.580 68.868 0.111 0.000 1.557 156 T HN 0.201 nan 8.240 nan 0.000 0.494 157 F N 0.621 120.595 119.950 0.040 0.000 2.824 157 F HA 1.002 5.554 4.527 0.042 0.000 0.330 157 F C -1.068 174.597 175.800 -0.226 0.000 1.175 157 F CA -0.672 57.218 58.000 -0.184 0.000 0.974 157 F CB 1.047 40.006 39.000 -0.067 0.000 1.430 157 F HN 0.956 nan 8.300 nan 0.000 0.507 158 A N 0.470 122.987 122.820 -0.505 0.000 2.590 158 A HA 0.605 4.949 4.320 0.039 0.000 0.294 158 A C -1.670 175.847 177.584 -0.112 0.000 1.046 158 A CA -0.280 51.512 52.037 -0.409 0.000 0.684 158 A CB 0.834 19.695 19.000 -0.231 0.000 1.279 158 A HN 1.959 nan 8.150 nan 0.000 0.415 159 V N 0.201 120.107 119.914 -0.013 0.000 2.547 159 V HA 0.925 5.069 4.120 0.039 0.000 0.299 159 V C 1.024 177.157 176.094 0.064 0.000 1.040 159 V CA 0.526 62.837 62.300 0.018 0.000 0.913 159 V CB 0.406 32.212 31.823 -0.028 0.000 0.992 159 V HN 2.978 nan 8.190 nan 0.000 0.449 160 G N 4.301 113.132 108.800 0.052 0.000 2.561 160 G HA2 -0.200 3.784 3.960 0.039 0.000 0.289 160 G HA3 -0.200 3.784 3.960 0.039 0.000 0.289 160 G C -2.109 172.877 174.900 0.143 0.000 1.169 160 G CA 0.168 45.320 45.100 0.087 0.000 0.980 160 G HN 1.015 nan 8.290 nan 0.000 0.550 161 P HA 0.530 nan 4.420 nan 0.000 0.276 161 P C 0.512 177.922 177.300 0.184 0.000 1.252 161 P CA 1.516 64.726 63.100 0.184 0.000 0.802 161 P CB 1.187 33.036 31.700 0.250 0.000 1.035 162 G N -0.072 108.854 108.800 0.210 0.000 2.353 162 G HA2 0.001 3.985 3.960 0.039 0.000 0.615 162 G HA3 0.001 3.985 3.960 0.039 0.000 0.615 162 G C -0.646 174.427 174.900 0.289 0.000 1.280 162 G CA -0.651 44.620 45.100 0.285 0.000 1.000 162 G HN 1.023 nan 8.290 nan 0.000 0.516 163 H N -0.685 118.514 119.070 0.216 0.000 2.771 163 H HA 0.596 5.175 4.556 0.038 0.000 0.364 163 H C 0.776 176.232 175.328 0.213 0.000 1.133 163 H CA 0.579 56.767 56.048 0.235 0.000 1.423 163 H CB 0.029 29.953 29.762 0.270 0.000 1.425 163 H HN 0.746 nan 8.280 nan 0.000 0.606 164 C N 1.777 121.142 119.300 0.108 0.000 2.566 164 C HA 0.624 5.107 4.460 0.039 0.000 0.401 164 C C 0.454 175.471 174.990 0.046 0.000 2.232 164 C CA -0.614 58.421 59.018 0.028 0.000 1.808 164 C CB 0.765 28.602 27.740 0.160 0.000 2.068 164 C HN 0.776 nan 8.230 nan 0.000 0.441 165 L N 0.646 121.924 121.223 0.091 0.000 2.393 165 L HA 0.538 4.902 4.340 0.039 0.000 0.260 165 L C -0.966 175.984 176.870 0.135 0.000 1.002 165 L CA -0.043 54.872 54.840 0.126 0.000 0.818 165 L CB 1.771 43.885 42.059 0.092 0.000 1.369 165 L HN 0.784 nan 8.230 nan 0.000 0.412 166 Q N 3.690 123.576 119.800 0.143 0.000 2.414 166 Q HA 0.487 4.851 4.340 0.039 0.000 0.256 166 Q C -1.503 174.555 176.000 0.097 0.000 0.974 166 Q CA -0.555 55.314 55.803 0.111 0.000 0.723 166 Q CB 1.094 29.913 28.738 0.136 0.000 1.281 166 Q HN 0.761 nan 8.270 nan 0.000 0.470 167 L N 2.464 123.727 121.223 0.067 0.000 2.492 167 L HA 0.064 4.428 4.340 0.039 0.000 0.280 167 L C 0.549 177.450 176.870 0.053 0.000 1.240 167 L CA 0.189 55.064 54.840 0.057 0.000 0.831 167 L CB 0.196 42.277 42.059 0.037 0.000 1.100 167 L HN 0.681 nan 8.230 nan 0.000 0.505 168 N N 0.086 118.815 118.700 0.048 0.000 2.558 168 N HA 0.022 4.786 4.740 0.039 0.000 0.281 168 N C -0.731 174.794 175.510 0.024 0.000 1.219 168 N CA -0.279 52.798 53.050 0.044 0.000 0.942 168 N CB -0.006 38.511 38.487 0.049 0.000 1.241 168 N HN 0.534 nan 8.380 nan 0.000 0.511 169 D N -1.299 119.108 120.400 0.013 0.000 2.387 169 D HA 0.102 4.766 4.640 0.039 0.000 0.251 169 D C 1.178 177.473 176.300 -0.008 0.000 1.141 169 D CA -0.473 53.523 54.000 -0.007 0.000 0.987 169 D CB 1.057 41.842 40.800 -0.025 0.000 1.116 169 D HN -0.152 nan 8.370 nan 0.000 0.491 170 R N 0.508 120.996 120.500 -0.020 0.000 2.140 170 R HA -0.161 4.203 4.340 0.039 0.000 0.250 170 R C 1.758 178.054 176.300 -0.006 0.000 1.150 170 R CA 2.440 58.532 56.100 -0.014 0.000 0.966 170 R CB -0.720 29.562 30.300 -0.029 0.000 0.869 170 R HN 0.623 nan 8.270 nan 0.000 0.445 171 A N -0.314 122.490 122.820 -0.027 0.000 2.379 171 A HA 0.189 4.532 4.320 0.039 0.000 0.236 171 A C -0.500 177.044 177.584 -0.066 0.000 1.272 171 A CA -0.349 51.670 52.037 -0.030 0.000 0.886 171 A CB -0.023 18.944 19.000 -0.055 0.000 0.962 171 A HN 0.255 nan 8.150 nan 0.000 0.504 172 R N 0.532 121.017 120.500 -0.026 0.000 2.557 172 R HA -0.119 4.245 4.340 0.039 0.000 0.289 172 R C -0.862 175.341 176.300 -0.161 0.000 1.001 172 R CA 0.840 56.922 56.100 -0.030 0.000 0.869 172 R CB -1.879 28.465 30.300 0.074 0.000 2.320 172 R HN 0.502 nan 8.270 nan 0.000 0.517 173 S N 2.910 118.562 115.700 -0.081 0.000 2.578 173 S HA 0.561 5.055 4.470 0.039 0.000 0.283 173 S C 0.690 175.233 174.600 -0.095 0.000 1.195 173 S CA -0.941 57.194 58.200 -0.108 0.000 1.050 173 S CB 1.672 64.918 63.200 0.075 0.000 1.012 173 S HN 0.309 nan 8.310 nan 0.000 0.511 174 L N 2.325 123.440 121.223 -0.179 0.000 2.292 174 L HA 0.545 4.908 4.340 0.039 0.000 0.284 174 L C -0.873 176.029 176.870 0.052 0.000 1.065 174 L CA -0.761 54.050 54.840 -0.049 0.000 0.806 174 L CB 0.838 42.848 42.059 -0.080 0.000 1.175 174 L HN 0.310 nan 8.230 nan 0.000 0.431 175 V N 4.263 124.235 119.914 0.096 0.000 2.376 175 V HA 0.271 4.415 4.120 0.039 0.000 0.287 175 V C -0.041 176.072 176.094 0.033 0.000 1.015 175 V CA -0.587 61.767 62.300 0.089 0.000 0.834 175 V CB 1.929 33.793 31.823 0.068 0.000 1.001 175 V HN 0.450 nan 8.190 nan 0.000 0.428 176 V N 8.018 127.910 119.914 -0.035 0.000 2.294 176 V HA 0.321 4.465 4.120 0.039 0.000 0.272 176 V C -1.762 174.253 176.094 -0.131 0.000 1.027 176 V CA -1.687 60.485 62.300 -0.214 0.000 0.823 176 V CB 1.305 32.717 31.823 -0.686 0.000 1.030 176 V HN 0.687 nan 8.190 nan 0.000 0.457 177 P HA 0.409 nan 4.420 nan 0.000 0.270 177 P C -0.313 176.852 177.300 -0.226 0.000 1.227 177 P CA 0.287 63.297 63.100 -0.149 0.000 0.788 177 P CB 1.559 33.209 31.700 -0.083 0.000 0.926 178 A N 0.939 123.532 122.820 -0.379 0.000 2.457 178 A HA 0.710 5.054 4.320 0.039 0.000 0.305 178 A C -1.913 175.479 177.584 -0.320 0.000 1.110 178 A CA -0.535 51.254 52.037 -0.413 0.000 0.616 178 A CB 0.597 19.175 19.000 -0.703 0.000 1.371 178 A HN 0.684 nan 8.150 nan 0.000 0.525 179 Y N -2.909 117.243 120.300 -0.246 0.000 2.624 179 Y HA 0.872 5.445 4.550 0.039 0.000 0.334 179 Y C -0.664 175.319 175.900 0.139 0.000 1.155 179 Y CA -0.729 57.382 58.100 0.018 0.000 1.046 179 Y CB 1.050 39.455 38.460 -0.093 0.000 1.316 179 Y HN 1.946 nan 8.280 nan 0.000 0.457 180 A N 1.464 124.280 122.820 -0.008 0.000 2.520 180 A HA 0.646 4.990 4.320 0.039 0.000 0.298 180 A C -2.499 174.812 177.584 -0.456 0.000 1.051 180 A CA -0.827 50.953 52.037 -0.429 0.000 0.690 180 A CB 0.880 19.197 19.000 -1.138 0.000 1.281 180 A HN 0.731 nan 8.150 nan 0.000 0.402 181 Y N 2.892 123.088 120.300 -0.174 0.000 2.600 181 Y HA 0.286 4.859 4.550 0.038 0.000 0.351 181 Y C 1.212 177.078 175.900 -0.057 0.000 1.042 181 Y CA 0.126 58.184 58.100 -0.070 0.000 1.333 181 Y CB 0.478 38.952 38.460 0.022 0.000 1.172 181 Y HN 0.576 nan 8.280 nan 0.000 0.517 182 R N 2.545 123.011 120.500 -0.055 0.000 2.308 182 R HA 0.346 4.710 4.340 0.039 0.000 0.305 182 R C -0.784 175.558 176.300 0.070 0.000 1.053 182 R CA -0.846 55.275 56.100 0.035 0.000 0.957 182 R CB 0.846 31.041 30.300 -0.174 0.000 1.022 182 R HN 0.464 nan 8.270 nan 0.000 0.461 183 K N 3.844 124.314 120.400 0.115 0.000 2.220 183 K HA 0.134 4.478 4.320 0.039 0.000 0.283 183 K C 0.602 177.237 176.600 0.057 0.000 1.098 183 K CA -0.037 56.299 56.287 0.083 0.000 0.928 183 K CB 0.527 33.074 32.500 0.078 0.000 1.214 183 K HN 0.554 nan 8.250 nan 0.000 0.442 184 L N 0.634 121.889 121.223 0.054 0.000 2.467 184 L HA 0.129 4.492 4.340 0.039 0.000 0.213 184 L C 0.998 177.907 176.870 0.066 0.000 1.053 184 L CA 0.092 54.959 54.840 0.044 0.000 0.847 184 L CB 0.084 42.160 42.059 0.028 0.000 1.075 184 L HN 0.625 nan 8.230 nan 0.000 0.479 185 H N 0.729 119.798 119.070 -0.000 0.000 2.492 185 H HA 0.240 4.820 4.556 0.040 0.000 0.345 185 H C -2.042 173.288 175.328 0.004 0.000 1.136 185 H CA -1.702 54.346 56.048 0.000 0.000 1.202 185 H CB 2.553 32.313 29.762 -0.003 0.000 1.524 185 H HN -0.204 nan 8.280 nan 0.000 0.506 186 P HA -0.033 nan 4.420 nan 0.000 0.217 186 P C 1.145 178.544 177.300 0.164 0.000 1.150 186 P CA 1.180 64.270 63.100 -0.017 0.000 0.832 186 P CB 0.663 32.281 31.700 -0.137 0.000 0.787 187 I N -2.603 118.249 120.570 0.470 0.000 2.900 187 I HA 0.004 4.198 4.170 0.039 0.000 0.251 187 I C 0.715 176.911 176.117 0.132 0.000 1.102 187 I CA -0.012 61.449 61.300 0.269 0.000 1.457 187 I CB -0.527 37.616 38.000 0.238 0.000 1.285 187 I HN -0.196 nan 8.210 nan 0.000 0.459 188 Q N 3.783 123.553 119.800 -0.050 0.000 2.304 188 Q HA -0.011 4.352 4.340 0.039 0.000 0.301 188 Q C -0.041 175.951 176.000 -0.013 0.000 1.063 188 Q CA 0.369 56.056 55.803 -0.194 0.000 0.947 188 Q CB 0.213 28.674 28.738 -0.462 0.000 1.201 188 Q HN 0.439 nan 8.270 nan 0.000 0.389 189 R N 2.126 122.612 120.500 -0.023 0.000 2.590 189 R HA 0.330 4.693 4.340 0.039 0.000 0.274 189 R C -2.263 174.055 176.300 0.031 0.000 1.061 189 R CA -1.596 54.509 56.100 0.008 0.000 1.081 189 R CB -0.654 29.641 30.300 -0.009 0.000 0.984 189 R HN 0.193 nan 8.270 nan 0.000 0.448 190 P HA -0.035 nan 4.420 nan 0.000 0.262 190 P C -0.593 176.796 177.300 0.147 0.000 1.182 190 P CA 0.488 63.649 63.100 0.102 0.000 0.761 190 P CB 0.395 32.177 31.700 0.137 0.000 0.795 191 I N 6.374 126.975 120.570 0.051 0.000 2.359 191 I HA 0.300 4.493 4.170 0.039 0.000 0.294 191 I C -1.915 174.110 176.117 -0.154 0.000 0.987 191 I CA -2.569 58.717 61.300 -0.023 0.000 1.225 191 I CB 1.940 39.890 38.000 -0.082 0.000 1.366 191 I HN 0.192 nan 8.210 nan 0.000 0.466 192 P HA 0.263 nan 4.420 nan 0.000 0.281 192 P C -1.051 176.059 177.300 -0.317 0.000 1.249 192 P CA -0.372 62.401 63.100 -0.546 0.000 0.810 192 P CB 1.530 32.618 31.700 -1.020 0.000 1.008 193 S N 0.131 115.675 115.700 -0.259 0.000 2.540 193 S HA 0.623 5.117 4.470 0.039 0.000 0.275 193 S C -0.431 174.300 174.600 0.218 0.000 1.123 193 S CA -0.560 57.584 58.200 -0.093 0.000 0.907 193 S CB 1.696 64.746 63.200 -0.250 0.000 1.081 193 S HN 0.669 nan 8.310 nan 0.000 0.476 194 A N 1.886 124.814 122.820 0.179 0.000 2.313 194 A HA 0.908 5.252 4.320 0.039 0.000 0.261 194 A C -0.381 177.407 177.584 0.341 0.000 1.090 194 A CA -0.110 52.030 52.037 0.173 0.000 0.807 194 A CB -0.199 18.767 19.000 -0.057 0.000 1.055 194 A HN 1.366 nan 8.150 nan 0.000 0.492 195 F N -2.038 117.892 119.950 -0.033 0.000 2.878 195 F HA 0.541 5.091 4.527 0.039 0.000 0.322 195 F C -1.410 174.324 175.800 -0.111 0.000 1.154 195 F CA -1.498 56.439 58.000 -0.105 0.000 0.896 195 F CB 0.146 38.908 39.000 -0.396 0.000 1.313 195 F HN 0.585 nan 8.300 nan 0.000 0.451 196 C N 1.559 120.825 119.300 -0.057 0.000 2.561 196 C HA 0.719 5.203 4.460 0.039 0.000 0.319 196 C C -0.857 174.062 174.990 -0.119 0.000 1.198 196 C CA -0.626 58.296 59.018 -0.160 0.000 1.665 196 C CB 1.230 29.001 27.740 0.052 0.000 2.258 196 C HN 0.644 nan 8.230 nan 0.000 0.493 197 F N 2.911 122.818 119.950 -0.072 0.000 2.411 197 F HA 0.567 5.117 4.527 0.038 0.000 0.350 197 F C 0.133 176.026 175.800 0.155 0.000 1.114 197 F CA -0.247 57.787 58.000 0.058 0.000 1.135 197 F CB 0.688 39.599 39.000 -0.148 0.000 1.120 197 F HN 0.146 nan 8.300 nan 0.000 0.495 198 L N 2.376 123.787 121.223 0.312 0.000 2.330 198 L HA 0.626 4.990 4.340 0.039 0.000 0.271 198 L C -0.260 176.476 176.870 -0.223 0.000 1.013 198 L CA -0.833 54.038 54.840 0.052 0.000 0.816 198 L CB 1.661 43.675 42.059 -0.075 0.000 1.287 198 L HN 0.518 nan 8.230 nan 0.000 0.435 199 S N 0.108 115.398 115.700 -0.683 0.000 2.603 199 S HA 0.489 4.982 4.470 0.039 0.000 0.274 199 S C -0.334 173.720 174.600 -0.911 0.000 1.168 199 S CA -0.488 57.080 58.200 -1.053 0.000 0.963 199 S CB 0.530 62.666 63.200 -1.773 0.000 1.078 199 S HN 0.689 nan 8.310 nan 0.000 0.477 200 H N 2.821 121.679 119.070 -0.353 0.000 2.755 200 H HA 0.218 4.798 4.556 0.039 0.000 0.273 200 H C -0.185 174.958 175.328 -0.309 0.000 1.055 200 H CA 0.099 55.969 56.048 -0.296 0.000 1.191 200 H CB 0.338 29.987 29.762 -0.190 0.000 1.536 200 H HN 0.682 nan 8.280 nan 0.000 0.529 201 D N -0.406 119.843 120.400 -0.253 0.000 2.559 201 D HA 0.008 4.672 4.640 0.039 0.000 0.234 201 D C -0.091 176.181 176.300 -0.046 0.000 1.226 201 D CA -0.549 53.383 54.000 -0.114 0.000 0.830 201 D CB -0.515 40.246 40.800 -0.063 0.000 1.028 201 D HN 0.145 nan 8.370 nan 0.000 0.492 202 H N -0.166 118.810 119.070 -0.156 0.000 2.826 202 H HA -0.122 4.457 4.556 0.039 0.000 0.306 202 H C 1.404 176.704 175.328 -0.046 0.000 1.235 202 H CA 0.932 56.926 56.048 -0.089 0.000 1.150 202 H CB -1.488 28.289 29.762 0.025 0.000 1.409 202 H HN 0.628 nan 8.280 nan 0.000 0.420 203 G N -0.655 107.984 108.800 -0.268 0.000 2.195 203 G HA2 -0.412 3.571 3.960 0.039 0.000 0.246 203 G HA3 -0.412 3.571 3.960 0.039 0.000 0.246 203 G C 1.210 176.109 174.900 -0.001 0.000 0.984 203 G CA 0.865 45.895 45.100 -0.116 0.000 0.633 203 G HN 0.496 nan 8.290 nan 0.000 0.525 204 R N 1.184 121.654 120.500 -0.051 0.000 2.082 204 R HA 0.109 4.472 4.340 0.039 0.000 0.234 204 R C 1.696 177.975 176.300 -0.035 0.000 1.136 204 R CA 2.437 58.539 56.100 0.004 0.000 0.935 204 R CB -0.390 29.905 30.300 -0.007 0.000 0.842 204 R HN 0.839 nan 8.270 nan 0.000 0.430 205 T N -3.572 110.860 114.554 -0.202 0.000 2.912 205 T HA 0.521 4.895 4.350 0.039 0.000 0.299 205 T C -0.953 173.511 174.700 -0.393 0.000 1.052 205 T CA -1.010 61.001 62.100 -0.147 0.000 0.996 205 T CB 1.286 70.123 68.868 -0.053 0.000 1.070 205 T HN 0.187 nan 8.240 nan 0.000 0.465 206 W N 0.959 122.254 121.300 -0.008 0.000 2.594 206 W HA 0.836 5.521 4.660 0.041 0.000 0.365 206 W C 0.103 176.635 176.519 0.021 0.000 1.196 206 W CA -0.647 56.691 57.345 -0.011 0.000 1.258 206 W CB 1.617 31.087 29.460 0.017 0.000 1.405 206 W HN 1.106 nan 8.180 nan 0.000 0.640 207 A N 0.679 123.700 122.820 0.335 0.000 2.604 207 A HA 0.770 5.113 4.320 0.039 0.000 0.295 207 A C -1.330 176.373 177.584 0.199 0.000 1.067 207 A CA -1.130 51.021 52.037 0.190 0.000 0.683 207 A CB 1.329 20.357 19.000 0.047 0.000 1.281 207 A HN 0.648 nan 8.150 nan 0.000 0.407 208 R N 0.398 120.928 120.500 0.049 0.000 2.297 208 R HA 0.502 4.866 4.340 0.039 0.000 0.308 208 R C 0.703 176.874 176.300 -0.215 0.000 1.029 208 R CA 0.367 56.384 56.100 -0.138 0.000 0.929 208 R CB 1.548 31.726 30.300 -0.203 0.000 1.046 208 R HN 0.910 nan 8.270 nan 0.000 0.461 209 G N 1.275 109.967 108.800 -0.181 0.000 2.537 209 G HA2 0.148 4.132 3.960 0.039 0.000 0.273 209 G HA3 0.148 4.132 3.960 0.039 0.000 0.273 209 G C -0.582 174.137 174.900 -0.302 0.000 1.189 209 G CA -0.509 44.455 45.100 -0.226 0.000 0.881 209 G HN 0.516 nan 8.290 nan 0.000 0.535 210 H N -0.341 118.671 119.070 -0.096 0.000 2.505 210 H HA 0.319 4.898 4.556 0.039 0.000 0.351 210 H C 0.124 175.414 175.328 -0.064 0.000 1.151 210 H CA -0.651 55.300 56.048 -0.162 0.000 1.339 210 H CB 0.731 30.475 29.762 -0.030 0.000 1.483 210 H HN 0.236 nan 8.280 nan 0.000 0.558 211 F N 0.152 120.233 119.950 0.219 0.000 2.472 211 F HA 0.126 4.677 4.527 0.039 0.000 0.312 211 F C 1.340 177.241 175.800 0.169 0.000 1.256 211 F CA -0.141 57.951 58.000 0.153 0.000 1.275 211 F CB 0.176 39.197 39.000 0.036 0.000 1.228 211 F HN 0.305 nan 8.300 nan 0.000 0.567 212 V N -1.072 119.030 119.914 0.313 0.000 3.285 212 V HA 0.881 5.024 4.120 0.039 0.000 0.302 212 V C -0.111 176.036 176.094 0.089 0.000 1.247 212 V CA -1.266 61.120 62.300 0.143 0.000 1.035 212 V CB 0.714 32.495 31.823 -0.071 0.000 1.223 212 V HN 0.946 nan 8.190 nan 0.000 0.475 213 A N 1.254 124.095 122.820 0.034 0.000 2.548 213 A HA 0.282 4.626 4.320 0.039 0.000 0.247 213 A C 0.634 178.209 177.584 -0.015 0.000 1.067 213 A CA -0.051 51.993 52.037 0.012 0.000 0.757 213 A CB -0.662 18.338 19.000 -0.000 0.000 0.996 213 A HN 0.831 nan 8.150 nan 0.000 0.504 214 Q N 1.272 121.056 119.800 -0.026 0.000 2.408 214 Q HA -0.094 4.270 4.340 0.039 0.000 0.357 214 Q C -0.202 175.764 176.000 -0.057 0.000 1.236 214 Q CA 1.080 56.846 55.803 -0.061 0.000 1.053 214 Q CB 0.004 28.710 28.738 -0.053 0.000 1.238 214 Q HN 0.793 nan 8.270 nan 0.000 0.428 215 D N 0.258 120.603 120.400 -0.092 0.000 2.760 215 D HA -0.115 4.549 4.640 0.039 0.000 0.244 215 D C -0.882 175.379 176.300 -0.065 0.000 1.123 215 D CA 1.338 55.289 54.000 -0.081 0.000 0.719 215 D CB -1.143 39.650 40.800 -0.011 0.000 1.045 215 D HN 0.652 nan 8.370 nan 0.000 0.426 216 T N -1.510 112.979 114.554 -0.108 0.000 2.861 216 T HA 0.771 5.145 4.350 0.039 0.000 0.287 216 T C 0.778 175.369 174.700 -0.181 0.000 1.003 216 T CA -0.924 61.106 62.100 -0.115 0.000 0.977 216 T CB 2.430 71.243 68.868 -0.092 0.000 0.996 216 T HN 0.071 nan 8.240 nan 0.000 0.448 217 L N 0.477 121.543 121.223 -0.261 0.000 2.783 217 L HA 0.529 4.892 4.340 0.039 0.000 0.205 217 L C 0.693 177.243 176.870 -0.534 0.000 1.985 217 L CA -1.487 53.011 54.840 -0.571 0.000 2.546 217 L CB 0.126 41.875 42.059 -0.518 0.000 2.829 217 L HN 0.664 nan 8.230 nan 0.000 0.614 218 E N 0.166 119.961 120.200 -0.676 0.000 2.534 218 E HA 0.077 4.451 4.350 0.039 0.000 0.264 218 E C -0.720 175.809 176.600 -0.119 0.000 0.981 218 E CA 0.226 56.483 56.400 -0.239 0.000 0.948 218 E CB 0.211 29.815 29.700 -0.161 0.000 0.934 218 E HN 0.524 nan 8.360 nan 0.000 0.459 219 C N 0.723 120.003 119.300 -0.033 0.000 3.321 219 C HA 0.611 5.095 4.460 0.039 0.000 0.329 219 C C -1.110 173.872 174.990 -0.013 0.000 1.394 219 C CA -0.825 58.167 59.018 -0.042 0.000 1.291 219 C CB 1.301 28.991 27.740 -0.083 0.000 1.606 219 C HN 0.822 nan 8.230 nan 0.000 0.463 220 Q N 0.280 120.083 119.800 0.004 0.000 2.484 220 Q HA 0.821 5.185 4.340 0.039 0.000 0.285 220 Q C -1.006 175.012 176.000 0.031 0.000 1.097 220 Q CA -0.748 55.063 55.803 0.014 0.000 0.802 220 Q CB 2.719 31.506 28.738 0.082 0.000 1.444 220 Q HN 1.134 nan 8.270 nan 0.000 0.429 221 V N -2.371 117.560 119.914 0.029 0.000 2.962 221 V HA 1.055 5.199 4.120 0.039 0.000 0.313 221 V C -1.275 174.891 176.094 0.120 0.000 1.099 221 V CA -0.786 61.569 62.300 0.092 0.000 0.971 221 V CB 1.615 33.507 31.823 0.114 0.000 1.028 221 V HN 0.856 nan 8.190 nan 0.000 0.430 222 A N 1.760 124.676 122.820 0.161 0.000 2.549 222 A HA 0.803 5.146 4.320 0.039 0.000 0.297 222 A C -0.818 176.856 177.584 0.150 0.000 1.061 222 A CA -0.599 51.547 52.037 0.182 0.000 0.690 222 A CB 1.886 21.025 19.000 0.231 0.000 1.287 222 A HN 1.072 nan 8.150 nan 0.000 0.402 223 E N 0.458 120.739 120.200 0.136 0.000 2.248 223 E HA 0.682 5.056 4.350 0.039 0.000 0.272 223 E C -1.411 175.240 176.600 0.086 0.000 1.008 223 E CA -0.495 55.965 56.400 0.100 0.000 0.856 223 E CB 1.684 31.437 29.700 0.089 0.000 1.120 223 E HN 0.707 nan 8.360 nan 0.000 0.397 224 V N 2.295 122.244 119.914 0.058 0.000 3.242 224 V HA 0.172 4.316 4.120 0.039 0.000 0.298 224 V C -0.749 175.357 176.094 0.020 0.000 1.352 224 V CA -0.795 61.526 62.300 0.036 0.000 1.052 224 V CB 1.980 33.819 31.823 0.028 0.000 1.101 224 V HN 0.843 nan 8.190 nan 0.000 0.446 230 R N 1.908 122.403 120.500 -0.007 0.000 2.343 230 R HA 0.590 4.954 4.340 0.039 0.000 0.320 230 R C -0.568 175.729 176.300 -0.004 0.000 0.956 230 R CA -0.203 55.896 56.100 -0.002 0.000 0.836 230 R CB 1.169 31.468 30.300 -0.003 0.000 1.151 230 R HN 0.140 nan 8.270 nan 0.000 0.450 231 V N 1.089 121.008 119.914 0.008 0.000 3.046 231 V HA 0.672 4.816 4.120 0.039 0.000 0.316 231 V C -0.829 175.287 176.094 0.038 0.000 1.104 231 V CA -0.854 61.453 62.300 0.012 0.000 1.006 231 V CB 2.235 34.070 31.823 0.021 0.000 1.058 231 V HN 0.401 nan 8.190 nan 0.000 0.440 232 V N 2.027 121.970 119.914 0.047 0.000 2.284 232 V HA 0.385 4.528 4.120 0.039 0.000 0.274 232 V C 0.484 176.706 176.094 0.214 0.000 1.023 232 V CA 0.108 62.472 62.300 0.107 0.000 0.808 232 V CB 0.927 32.789 31.823 0.065 0.000 1.035 232 V HN 1.129 nan 8.190 nan 0.000 0.445 233 T N 6.071 120.733 114.554 0.180 0.000 2.869 233 T HA 0.570 4.943 4.350 0.039 0.000 0.295 233 T C -0.633 174.180 174.700 0.188 0.000 0.987 233 T CA 0.011 62.223 62.100 0.187 0.000 1.109 233 T CB 0.449 69.402 68.868 0.141 0.000 0.932 233 T HN 0.526 nan 8.240 nan 0.000 0.518 234 L N 5.763 127.066 121.223 0.134 0.000 2.385 234 L HA 0.635 4.999 4.340 0.039 0.000 0.273 234 L C -0.725 176.118 176.870 -0.046 0.000 0.990 234 L CA -0.839 54.008 54.840 0.011 0.000 0.821 234 L CB 1.705 43.646 42.059 -0.198 0.000 1.279 234 L HN 0.538 nan 8.230 nan 0.000 0.412 235 N N 3.751 122.430 118.700 -0.035 0.000 2.372 235 N HA 0.731 5.495 4.740 0.039 0.000 0.285 235 N C -1.491 173.962 175.510 -0.096 0.000 1.008 235 N CA -0.140 52.857 53.050 -0.089 0.000 0.880 235 N CB 2.139 40.582 38.487 -0.074 0.000 1.239 235 N HN 0.800 nan 8.380 nan 0.000 0.484 236 A N 3.031 125.768 122.820 -0.139 0.000 2.454 236 A HA 0.517 4.860 4.320 0.039 0.000 0.302 236 A C -0.307 177.200 177.584 -0.129 0.000 1.079 236 A CA -0.830 51.131 52.037 -0.127 0.000 0.731 236 A CB 1.456 20.370 19.000 -0.143 0.000 1.299 236 A HN 0.745 nan 8.150 nan 0.000 0.413 237 R N 0.945 121.374 120.500 -0.119 0.000 2.438 237 R HA 0.495 4.859 4.340 0.039 0.000 0.287 237 R C -0.288 175.951 176.300 -0.103 0.000 1.077 237 R CA 0.708 56.750 56.100 -0.098 0.000 1.034 237 R CB 0.472 30.707 30.300 -0.109 0.000 0.993 237 R HN 0.938 nan 8.270 nan 0.000 0.459 238 S N 2.402 118.062 115.700 -0.067 0.000 2.569 238 S HA 0.131 4.624 4.470 0.039 0.000 0.280 238 S C 0.577 175.194 174.600 0.029 0.000 1.111 238 S CA -0.911 57.275 58.200 -0.023 0.000 0.887 238 S CB 1.293 64.468 63.200 -0.040 0.000 1.095 238 S HN 0.908 nan 8.310 nan 0.000 0.476 239 H N 2.336 121.375 119.070 -0.053 0.000 2.563 239 H HA 0.267 4.845 4.556 0.037 0.000 0.272 239 H C 0.465 175.777 175.328 -0.027 0.000 1.005 239 H CA 0.061 56.094 56.048 -0.025 0.000 1.171 239 H CB -0.436 29.321 29.762 -0.009 0.000 1.351 239 H HN 0.528 nan 8.280 nan 0.000 0.602 240 L N 1.057 122.056 121.223 -0.373 0.000 2.603 240 L HA 0.113 4.476 4.340 0.039 0.000 0.173 240 L C 1.728 178.458 176.870 -0.233 0.000 1.087 240 L CA 0.122 54.728 54.840 -0.390 0.000 1.011 240 L CB 0.146 42.076 42.059 -0.215 0.000 1.695 240 L HN 0.211 nan 8.230 nan 0.000 0.494 241 R N -0.425 119.964 120.500 -0.185 0.000 2.767 241 R HA 0.675 5.039 4.340 0.039 0.000 0.377 241 R C -0.733 175.475 176.300 -0.154 0.000 1.151 241 R CA -0.175 55.832 56.100 -0.156 0.000 1.046 241 R CB 0.455 30.662 30.300 -0.156 0.000 1.404 241 R HN 0.492 nan 8.270 nan 0.000 0.580 242 A N 0.766 123.489 122.820 -0.160 0.000 2.583 242 A HA 0.484 4.828 4.320 0.039 0.000 0.292 242 A C -1.168 176.290 177.584 -0.210 0.000 1.045 242 A CA -1.136 50.786 52.037 -0.192 0.000 0.672 242 A CB 1.014 19.909 19.000 -0.175 0.000 1.283 242 A HN 0.158 nan 8.150 nan 0.000 0.419 243 R N 0.034 120.359 120.500 -0.291 0.000 2.641 243 R HA 0.483 4.846 4.340 0.039 0.000 0.269 243 R C -0.565 175.590 176.300 -0.242 0.000 1.074 243 R CA -0.253 55.663 56.100 -0.306 0.000 1.133 243 R CB 0.722 30.730 30.300 -0.487 0.000 1.029 243 R HN 0.486 nan 8.270 nan 0.000 0.488 244 V N 3.154 122.949 119.914 -0.198 0.000 2.459 244 V HA 0.282 4.426 4.120 0.039 0.000 0.295 244 V C 0.154 176.155 176.094 -0.155 0.000 1.029 244 V CA -0.598 61.613 62.300 -0.149 0.000 0.874 244 V CB 1.622 33.376 31.823 -0.114 0.000 0.985 244 V HN 0.756 nan 8.190 nan 0.000 0.438 245 Q N 4.220 123.950 119.800 -0.117 0.000 2.458 245 Q HA 0.953 5.317 4.340 0.039 0.000 0.282 245 Q C -1.091 174.879 176.000 -0.051 0.000 1.106 245 Q CA -0.955 54.796 55.803 -0.087 0.000 0.814 245 Q CB 2.871 31.589 28.738 -0.033 0.000 1.425 245 Q HN 0.827 nan 8.270 nan 0.000 0.437 246 A N 1.457 124.257 122.820 -0.034 0.000 2.594 246 A HA 0.568 4.912 4.320 0.039 0.000 0.295 246 A C -1.691 176.031 177.584 0.230 0.000 1.071 246 A CA -0.862 51.204 52.037 0.048 0.000 0.685 246 A CB 2.096 21.051 19.000 -0.074 0.000 1.285 246 A HN 0.672 nan 8.150 nan 0.000 0.405 247 Q N 0.474 120.458 119.800 0.306 0.000 2.342 247 Q HA 0.704 5.068 4.340 0.039 0.000 0.267 247 Q C -0.662 175.488 176.000 0.250 0.000 1.038 247 Q CA -0.645 55.326 55.803 0.280 0.000 0.832 247 Q CB 1.889 30.704 28.738 0.127 0.000 1.323 247 Q HN 0.718 nan 8.270 nan 0.000 0.448 248 S N 0.184 115.898 115.700 0.023 0.000 2.500 248 S HA 0.528 5.021 4.470 0.039 0.000 0.301 248 S C -0.260 174.250 174.600 -0.150 0.000 1.092 248 S CA -0.349 57.671 58.200 -0.299 0.000 1.030 248 S CB 1.220 63.901 63.200 -0.866 0.000 1.031 248 S HN 0.518 nan 8.310 nan 0.000 0.483 249 T N 3.107 117.583 114.554 -0.130 0.000 3.044 249 T HA 0.165 4.538 4.350 0.039 0.000 0.260 249 T C 0.290 174.935 174.700 -0.091 0.000 1.019 249 T CA -0.274 61.778 62.100 -0.080 0.000 0.921 249 T CB -0.280 68.559 68.868 -0.048 0.000 1.053 249 T HN 0.733 nan 8.240 nan 0.000 0.533 250 N N 1.006 119.626 118.700 -0.133 0.000 2.660 250 N HA 0.141 4.904 4.740 0.039 0.000 0.316 250 N C -1.051 174.377 175.510 -0.137 0.000 1.774 250 N CA -0.434 52.545 53.050 -0.118 0.000 0.946 250 N CB -0.156 38.269 38.487 -0.103 0.000 1.322 250 N HN -0.156 nan 8.380 nan 0.000 0.492 251 D N 0.523 120.851 120.400 -0.120 0.000 2.701 251 D HA -0.138 4.526 4.640 0.039 0.000 0.235 251 D C 1.182 177.415 176.300 -0.111 0.000 1.155 251 D CA 1.873 55.819 54.000 -0.090 0.000 0.649 251 D CB -1.418 39.349 40.800 -0.054 0.000 1.050 251 D HN 0.843 nan 8.370 nan 0.000 0.425 252 G N -1.416 107.237 108.800 -0.244 0.000 2.179 252 G HA2 -0.381 3.603 3.960 0.039 0.000 0.260 252 G HA3 -0.381 3.603 3.960 0.039 0.000 0.260 252 G C 0.888 175.615 174.900 -0.288 0.000 0.977 252 G CA 0.532 45.446 45.100 -0.309 0.000 0.641 252 G HN 0.518 nan 8.290 nan 0.000 0.533 253 L N 0.401 121.472 121.223 -0.253 0.000 2.179 253 L HA 0.386 4.749 4.340 0.039 0.000 0.208 253 L C 0.538 177.288 176.870 -0.201 0.000 1.096 253 L CA 1.746 56.451 54.840 -0.226 0.000 0.779 253 L CB 0.075 42.036 42.059 -0.163 0.000 0.922 253 L HN 0.338 nan 8.230 nan 0.000 0.443 254 D N -2.163 118.086 120.400 -0.251 0.000 2.655 254 D HA 0.255 4.919 4.640 0.039 0.000 0.229 254 D C -1.459 174.630 176.300 -0.353 0.000 1.229 254 D CA -0.287 53.651 54.000 -0.104 0.000 0.807 254 D CB 1.640 42.463 40.800 0.037 0.000 1.514 254 D HN -0.225 nan 8.370 nan 0.000 0.444 255 F N 1.671 121.659 119.950 0.064 0.000 2.366 255 F HA 0.175 4.726 4.527 0.041 0.000 0.366 255 F C 1.429 177.255 175.800 0.044 0.000 1.096 255 F CA -0.427 57.602 58.000 0.049 0.000 1.060 255 F CB 1.755 40.787 39.000 0.053 0.000 1.282 255 F HN 0.067 nan 8.300 nan 0.000 0.450 256 Q N 0.291 120.163 119.800 0.120 0.000 2.123 256 Q HA -0.072 4.292 4.340 0.039 0.000 0.199 256 Q C 0.390 176.446 176.000 0.094 0.000 0.966 256 Q CA 1.009 56.863 55.803 0.085 0.000 0.845 256 Q CB 0.075 28.836 28.738 0.037 0.000 0.907 256 Q HN 0.455 nan 8.270 nan 0.000 0.439 257 E N -0.141 120.125 120.200 0.111 0.000 2.183 257 E HA 0.497 4.871 4.350 0.039 0.000 0.271 257 E C -1.414 175.248 176.600 0.104 0.000 0.919 257 E CA -0.613 55.839 56.400 0.087 0.000 0.781 257 E CB 1.580 31.318 29.700 0.064 0.000 1.140 257 E HN -0.067 nan 8.360 nan 0.000 0.402 258 S N 4.815 120.553 115.700 0.064 0.000 2.706 258 S HA 0.388 4.882 4.470 0.039 0.000 0.270 258 S C -1.434 173.172 174.600 0.011 0.000 1.163 258 S CA -0.848 57.374 58.200 0.037 0.000 1.042 258 S CB 0.362 63.583 63.200 0.036 0.000 1.079 258 S HN 0.478 nan 8.310 nan 0.000 0.474 259 Q N 4.167 123.965 119.800 -0.003 0.000 2.495 259 Q HA 0.597 4.961 4.340 0.039 0.000 0.283 259 Q C -1.274 174.701 176.000 -0.041 0.000 1.097 259 Q CA -1.077 54.717 55.803 -0.015 0.000 0.836 259 Q CB 1.533 30.268 28.738 -0.005 0.000 1.426 259 Q HN 0.666 nan 8.270 nan 0.000 0.459 260 L N 1.344 122.538 121.223 -0.049 0.000 2.287 260 L HA 0.429 4.792 4.340 0.039 0.000 0.287 260 L C -1.057 175.762 176.870 -0.085 0.000 1.022 260 L CA -0.993 53.800 54.840 -0.078 0.000 0.814 260 L CB 1.785 43.801 42.059 -0.071 0.000 1.217 260 L HN 0.440 nan 8.230 nan 0.000 0.420 261 V N 5.694 125.529 119.914 -0.131 0.000 2.334 261 V HA 0.183 4.327 4.120 0.039 0.000 0.267 261 V C 0.936 176.928 176.094 -0.172 0.000 1.040 261 V CA -0.475 61.743 62.300 -0.138 0.000 0.866 261 V CB 0.929 32.628 31.823 -0.207 0.000 1.019 261 V HN 0.776 nan 8.190 nan 0.000 0.468 262 K N 2.635 122.967 120.400 -0.113 0.000 2.211 262 K HA -0.043 4.301 4.320 0.039 0.000 0.203 262 K C 1.712 178.244 176.600 -0.113 0.000 1.050 262 K CA 0.847 57.067 56.287 -0.112 0.000 0.945 262 K CB 0.107 32.562 32.500 -0.075 0.000 0.732 262 K HN 0.479 nan 8.250 nan 0.000 0.451 263 K N 0.719 121.061 120.400 -0.097 0.000 2.362 263 K HA -0.013 4.331 4.320 0.039 0.000 0.200 263 K C 0.321 176.834 176.600 -0.146 0.000 1.046 263 K CA 0.625 56.879 56.287 -0.054 0.000 0.952 263 K CB 0.073 32.592 32.500 0.031 0.000 0.753 263 K HN 0.118 nan 8.250 nan 0.000 0.466 264 L N 1.961 122.978 121.223 -0.343 0.000 2.360 264 L HA 0.214 4.578 4.340 0.039 0.000 0.265 264 L C -0.038 176.604 176.870 -0.380 0.000 1.066 264 L CA -0.632 53.880 54.840 -0.547 0.000 0.929 264 L CB 1.046 42.543 42.059 -0.937 0.000 1.306 264 L HN -0.153 nan 8.230 nan 0.000 0.434 265 V N 2.905 122.683 119.914 -0.227 0.000 3.237 265 V HA 0.184 4.328 4.120 0.039 0.000 0.305 265 V C 0.170 176.159 176.094 -0.175 0.000 1.096 265 V CA 0.201 62.399 62.300 -0.169 0.000 1.130 265 V CB 1.390 33.156 31.823 -0.096 0.000 1.048 265 V HN 0.645 nan 8.190 nan 0.000 0.484 266 E N 4.527 124.667 120.200 -0.100 0.000 2.275 266 E HA 0.420 4.794 4.350 0.039 0.000 0.270 266 E C -2.707 173.905 176.600 0.019 0.000 0.882 266 E CA -1.730 54.672 56.400 0.004 0.000 0.758 266 E CB 2.114 31.785 29.700 -0.048 0.000 1.195 266 E HN 0.565 nan 8.360 nan 0.000 0.419 267 P HA 0.066 nan 4.420 nan 0.000 0.268 267 P C -2.128 175.204 177.300 0.055 0.000 1.205 267 P CA -0.955 62.189 63.100 0.074 0.000 0.771 267 P CB 0.577 32.343 31.700 0.110 0.000 0.858 268 P HA -0.248 nan 4.420 nan 0.000 0.222 268 P C -1.082 176.262 177.300 0.073 0.000 1.147 268 P CA 2.735 65.880 63.100 0.076 0.000 0.958 268 P CB -1.891 29.915 31.700 0.176 0.000 0.788 269 P HA -0.156 nan 4.420 nan 0.000 0.207 269 P C 0.720 178.076 177.300 0.093 0.000 0.926 269 P CA 1.551 64.705 63.100 0.090 0.000 0.982 269 P CB -0.275 31.479 31.700 0.090 0.000 0.686 270 Q N -1.386 118.471 119.800 0.095 0.000 2.106 270 Q HA 0.412 4.775 4.340 0.039 0.000 0.273 270 Q C 0.317 176.365 176.000 0.081 0.000 0.853 270 Q CA 0.082 55.949 55.803 0.106 0.000 1.118 270 Q CB 0.984 29.786 28.738 0.106 0.000 1.240 270 Q HN 0.432 nan 8.270 nan 0.000 0.445 271 G N 0.866 109.712 108.800 0.077 0.000 2.750 271 G HA2 -0.286 3.697 3.960 0.039 0.000 0.228 271 G HA3 -0.286 3.697 3.960 0.039 0.000 0.228 271 G C -0.724 174.243 174.900 0.113 0.000 1.367 271 G CA -0.305 44.850 45.100 0.091 0.000 0.871 271 G HN 0.405 nan 8.290 nan 0.000 0.560 272 C N -0.192 119.193 119.300 0.142 0.000 2.686 272 C HA 0.677 5.160 4.460 0.039 0.000 0.318 272 C C 0.368 175.283 174.990 -0.124 0.000 1.160 272 C CA -0.305 58.727 59.018 0.025 0.000 1.396 272 C CB 1.324 29.018 27.740 -0.078 0.000 1.924 272 C HN 1.089 nan 8.230 nan 0.000 0.471 273 Q N 2.686 122.186 119.800 -0.500 0.000 2.283 273 Q HA 0.389 4.752 4.340 0.039 0.000 0.301 273 Q C 0.228 176.017 176.000 -0.352 0.000 1.063 273 Q CA 1.159 56.584 55.803 -0.630 0.000 0.952 273 Q CB 1.020 28.874 28.738 -1.473 0.000 1.166 273 Q HN 1.025 nan 8.270 nan 0.000 0.381 274 G N 1.701 110.494 108.800 -0.011 0.000 3.108 274 G HA2 0.561 4.544 3.960 0.039 0.000 0.268 274 G HA3 0.561 4.544 3.960 0.039 0.000 0.268 274 G C -1.435 173.517 174.900 0.086 0.000 1.361 274 G CA -0.396 44.765 45.100 0.100 0.000 1.047 274 G HN 0.562 nan 8.290 nan 0.000 0.540 275 S N -1.914 113.833 115.700 0.078 0.000 2.546 275 S HA 0.670 5.163 4.470 0.039 0.000 0.274 275 S C -1.587 173.221 174.600 0.345 0.000 1.121 275 S CA -0.549 57.779 58.200 0.213 0.000 0.887 275 S CB 1.789 65.107 63.200 0.197 0.000 1.094 275 S HN 1.264 nan 8.310 nan 0.000 0.474 276 V N 6.027 126.179 119.914 0.397 0.000 2.841 276 V HA 0.858 5.002 4.120 0.039 0.000 0.310 276 V C -1.150 175.207 176.094 0.437 0.000 1.090 276 V CA -0.675 61.887 62.300 0.437 0.000 0.930 276 V CB 1.648 33.705 31.823 0.390 0.000 1.014 276 V HN 0.961 nan 8.190 nan 0.000 0.425 277 I N 2.704 123.538 120.570 0.441 0.000 3.279 277 I HA 0.934 5.128 4.170 0.039 0.000 0.315 277 I C -0.696 175.683 176.117 0.437 0.000 1.225 277 I CA -0.645 60.920 61.300 0.442 0.000 0.947 277 I CB 2.304 40.557 38.000 0.421 0.000 1.293 277 I HN 0.708 nan 8.210 nan 0.000 0.468 278 S N 1.380 117.318 115.700 0.397 0.000 2.599 278 S HA 0.902 5.396 4.470 0.039 0.000 0.294 278 S C -0.872 173.973 174.600 0.408 0.000 1.094 278 S CA -0.579 57.803 58.200 0.304 0.000 0.931 278 S CB 1.882 65.181 63.200 0.165 0.000 1.093 278 S HN 0.929 nan 8.310 nan 0.000 0.488 279 F N -2.505 117.568 119.950 0.204 0.000 2.662 279 F HA 0.836 5.386 4.527 0.039 0.000 0.312 279 F C -3.415 172.394 175.800 0.016 0.000 1.113 279 F CA -2.751 55.326 58.000 0.128 0.000 0.951 279 F CB 0.202 39.316 39.000 0.191 0.000 1.344 279 F HN 0.327 nan 8.300 nan 0.000 0.462 280 P HA 0.049 nan 4.420 nan 0.000 0.266 280 P C -0.561 176.559 177.300 -0.301 0.000 1.195 280 P CA 0.048 63.096 63.100 -0.087 0.000 0.768 280 P CB 0.923 32.610 31.700 -0.022 0.000 0.838 281 S N 3.709 119.097 115.700 -0.520 0.000 2.474 281 S HA 0.237 4.730 4.470 0.039 0.000 0.276 281 S C -1.371 172.816 174.600 -0.689 0.000 1.227 281 S CA -1.378 56.200 58.200 -1.037 0.000 1.050 281 S CB -0.191 62.487 63.200 -0.871 0.000 0.939 281 S HN 0.239 nan 8.310 nan 0.000 0.490 282 P HA -0.104 nan 4.420 nan 0.000 0.213 282 P C 0.300 177.443 177.300 -0.262 0.000 1.170 282 P CA 1.141 64.014 63.100 -0.379 0.000 0.902 282 P CB 0.096 31.587 31.700 -0.348 0.000 0.789 289 P HA 0.414 nan 4.420 nan 0.000 0.268 289 P C 0.630 177.933 177.300 0.005 0.000 1.205 289 P CA 0.589 63.710 63.100 0.035 0.000 0.771 289 P CB 0.949 32.682 31.700 0.054 0.000 0.858 290 A N 2.797 125.602 122.820 -0.024 0.000 2.019 290 A HA -0.142 4.202 4.320 0.039 0.000 0.219 290 A C 0.875 178.386 177.584 -0.121 0.000 1.164 290 A CA 1.343 53.342 52.037 -0.062 0.000 0.644 290 A CB -0.361 18.617 19.000 -0.036 0.000 0.805 290 A HN 0.738 nan 8.150 nan 0.000 0.449 291 Q N -3.220 116.521 119.800 -0.098 0.000 2.495 291 Q HA 0.571 4.935 4.340 0.039 0.000 0.287 291 Q C -1.229 174.729 176.000 -0.070 0.000 1.078 291 Q CA -0.590 55.106 55.803 -0.179 0.000 0.793 291 Q CB 1.438 30.117 28.738 -0.097 0.000 1.459 291 Q HN 0.487 nan 8.270 nan 0.000 0.422 292 W N 0.487 121.444 121.300 -0.571 0.000 2.894 292 W HA 0.724 5.408 4.660 0.039 0.000 0.345 292 W C -0.931 175.230 176.519 -0.596 0.000 1.152 292 W CA -0.829 56.140 57.345 -0.626 0.000 1.089 292 W CB 0.541 29.544 29.460 -0.762 0.000 1.454 292 W HN 0.448 nan 8.180 nan 0.000 0.589 293 L N 1.692 122.851 121.223 -0.107 0.000 2.341 293 L HA 0.634 4.998 4.340 0.039 0.000 0.267 293 L C -0.985 176.147 176.870 0.437 0.000 1.009 293 L CA -1.195 53.730 54.840 0.142 0.000 0.819 293 L CB 1.809 43.927 42.059 0.098 0.000 1.323 293 L HN 0.087 nan 8.230 nan 0.000 0.425 294 L N 2.024 123.627 121.223 0.633 0.000 2.381 294 L HA 0.606 4.969 4.340 0.039 0.000 0.268 294 L C -1.502 175.723 176.870 0.590 0.000 0.997 294 L CA -0.318 54.877 54.840 0.593 0.000 0.818 294 L CB 1.976 44.208 42.059 0.288 0.000 1.310 294 L HN 0.462 nan 8.230 nan 0.000 0.416 295 Y N 2.118 122.646 120.300 0.380 0.000 2.513 295 Y HA 0.730 5.304 4.550 0.040 0.000 0.340 295 Y C -1.230 174.820 175.900 0.249 0.000 1.055 295 Y CA -0.450 57.774 58.100 0.208 0.000 1.020 295 Y CB 2.109 40.503 38.460 -0.109 0.000 1.301 295 Y HN 0.719 nan 8.280 nan 0.000 0.453 296 T N 3.374 117.695 114.554 -0.388 0.000 2.886 296 T HA 0.608 4.982 4.350 0.039 0.000 0.292 296 T C -1.491 172.898 174.700 -0.519 0.000 1.012 296 T CA -0.548 61.377 62.100 -0.293 0.000 0.982 296 T CB 1.833 70.679 68.868 -0.037 0.000 1.018 296 T HN 0.975 nan 8.240 nan 0.000 0.451 297 H N 1.142 119.951 119.070 -0.436 0.000 2.984 297 H HA 0.313 4.894 4.556 0.042 0.000 0.298 297 H C -3.449 171.820 175.328 -0.098 0.000 1.378 297 H CA -1.113 54.743 56.048 -0.320 0.000 1.241 297 H CB 1.611 31.067 29.762 -0.511 0.000 1.894 297 H HN 0.401 nan 8.280 nan 0.000 0.511 298 P HA 0.069 nan 4.420 nan 0.000 0.268 298 P C 0.609 178.068 177.300 0.265 0.000 1.205 298 P CA 0.567 63.681 63.100 0.024 0.000 0.771 298 P CB 0.753 32.398 31.700 -0.092 0.000 0.858 299 T N -1.694 112.957 114.554 0.163 0.000 3.022 299 T HA 0.007 4.381 4.350 0.039 0.000 0.250 299 T C 0.780 175.543 174.700 0.105 0.000 1.060 299 T CA 0.346 62.542 62.100 0.159 0.000 1.013 299 T CB -0.454 68.454 68.868 0.067 0.000 0.982 299 T HN 0.352 nan 8.240 nan 0.000 0.508 300 H N 2.257 121.345 119.070 0.031 0.000 2.707 300 H HA 0.286 4.872 4.556 0.051 0.000 0.359 300 H C 0.958 176.269 175.328 -0.028 0.000 1.113 300 H CA 0.710 56.766 56.048 0.013 0.000 1.422 300 H CB 1.492 31.281 29.762 0.044 0.000 1.443 300 H HN 0.342 nan 8.280 nan 0.000 0.591 301 S N 2.119 117.803 115.700 -0.028 0.000 2.517 301 S HA -0.012 4.482 4.470 0.039 0.000 0.214 301 S C 1.466 175.925 174.600 -0.235 0.000 0.991 301 S CA -0.447 57.616 58.200 -0.228 0.000 0.906 301 S CB 0.118 62.993 63.200 -0.542 0.000 0.789 301 S HN 0.711 nan 8.310 nan 0.000 0.513 302 W N 2.462 124.029 121.300 0.445 0.000 2.735 302 W HA 0.345 5.025 4.660 0.033 0.000 0.264 302 W C 1.395 177.961 176.519 0.078 0.000 1.233 302 W CA -0.433 57.048 57.345 0.227 0.000 1.408 302 W CB 0.335 29.948 29.460 0.256 0.000 1.038 302 W HN 0.339 nan 8.180 nan 0.000 0.603 303 Q N -0.130 119.760 119.800 0.150 0.000 2.991 303 Q HA 0.525 4.889 4.340 0.039 0.000 0.322 303 Q C -0.541 175.447 176.000 -0.019 0.000 0.978 303 Q CA -1.126 54.660 55.803 -0.028 0.000 0.787 303 Q CB 0.886 29.507 28.738 -0.196 0.000 1.492 303 Q HN -0.101 nan 8.270 nan 0.000 0.498 304 R N 0.078 120.561 120.500 -0.027 0.000 2.391 304 R HA 0.694 5.058 4.340 0.039 0.000 0.310 304 R C -1.089 175.177 176.300 -0.057 0.000 1.174 304 R CA 0.014 56.106 56.100 -0.014 0.000 1.118 304 R CB 1.015 31.328 30.300 0.020 0.000 1.134 304 R HN 0.601 nan 8.270 nan 0.000 0.524 305 A N 1.922 124.731 122.820 -0.018 0.000 2.608 305 A HA 0.412 4.755 4.320 0.039 0.000 0.292 305 A C -1.308 176.293 177.584 0.028 0.000 1.066 305 A CA -0.886 51.141 52.037 -0.017 0.000 0.676 305 A CB 1.181 20.158 19.000 -0.039 0.000 1.277 305 A HN 0.645 nan 8.150 nan 0.000 0.413 306 D N -0.154 120.230 120.400 -0.027 0.000 3.026 306 D HA -0.131 4.533 4.640 0.039 0.000 0.248 306 D C -0.311 175.929 176.300 -0.101 0.000 1.100 306 D CA 0.865 54.831 54.000 -0.056 0.000 0.855 306 D CB -1.069 39.733 40.800 0.003 0.000 1.011 306 D HN 0.760 nan 8.370 nan 0.000 0.423 307 L N 0.870 121.974 121.223 -0.199 0.000 2.559 307 L HA 0.348 4.712 4.340 0.039 0.000 0.274 307 L C 1.085 177.829 176.870 -0.211 0.000 1.205 307 L CA 1.095 55.796 54.840 -0.231 0.000 0.907 307 L CB 0.608 42.400 42.059 -0.445 0.000 1.153 307 L HN 0.295 nan 8.230 nan 0.000 0.490 308 G N 3.577 112.300 108.800 -0.128 0.000 2.511 308 G HA2 0.777 4.760 3.960 0.039 0.000 0.318 308 G HA3 0.777 4.760 3.960 0.039 0.000 0.318 308 G C -1.604 173.207 174.900 -0.147 0.000 1.210 308 G CA -0.320 44.655 45.100 -0.207 0.000 0.969 308 G HN 0.962 nan 8.290 nan 0.000 0.484 309 A N 0.084 122.779 122.820 -0.208 0.000 2.318 309 A HA 0.757 5.101 4.320 0.039 0.000 0.317 309 A C -1.565 176.136 177.584 0.196 0.000 1.159 309 A CA -0.554 51.508 52.037 0.042 0.000 0.799 309 A CB 0.747 19.738 19.000 -0.015 0.000 1.194 309 A HN 0.559 nan 8.150 nan 0.000 0.479 310 Y N 1.437 121.963 120.300 0.376 0.000 2.377 310 Y HA 0.573 5.146 4.550 0.037 0.000 0.339 310 Y C 0.037 176.276 175.900 0.564 0.000 1.011 310 Y CA -0.871 57.528 58.100 0.500 0.000 1.093 310 Y CB 1.740 40.424 38.460 0.373 0.000 1.201 310 Y HN 0.613 nan 8.280 nan 0.000 0.455 311 L N 3.486 124.944 121.223 0.391 0.000 2.325 311 L HA 0.534 4.897 4.340 0.039 0.000 0.278 311 L C -1.014 175.780 176.870 -0.126 0.000 1.023 311 L CA -0.618 54.186 54.840 -0.061 0.000 0.811 311 L CB 1.704 43.124 42.059 -1.064 0.000 1.249 311 L HN 0.719 nan 8.230 nan 0.000 0.431 312 N N 5.349 123.788 118.700 -0.435 0.000 2.617 312 N HA 0.320 5.083 4.740 0.039 0.000 0.263 312 N C -2.278 172.759 175.510 -0.789 0.000 1.074 312 N CA -1.388 51.154 53.050 -0.848 0.000 0.841 312 N CB 2.174 39.674 38.487 -1.645 0.000 1.221 312 N HN 0.338 nan 8.380 nan 0.000 0.529 313 P HA 0.125 nan 4.420 nan 0.000 0.249 313 P C -0.186 176.644 177.300 -0.782 0.000 1.229 313 P CA 0.355 62.488 63.100 -1.612 0.000 0.788 313 P CB 0.567 31.359 31.700 -1.513 0.000 1.072 314 R N 0.550 120.743 120.500 -0.511 0.000 2.711 314 R HA 0.281 4.645 4.340 0.039 0.000 0.350 314 R C -2.436 173.705 176.300 -0.266 0.000 1.146 314 R CA -1.518 54.411 56.100 -0.285 0.000 1.190 314 R CB 0.562 30.718 30.300 -0.238 0.000 1.312 314 R HN 0.213 nan 8.270 nan 0.000 0.635 315 P HA 0.010 nan 4.420 nan 0.000 0.265 315 P C -2.091 175.131 177.300 -0.129 0.000 1.187 315 P CA -0.379 62.577 63.100 -0.241 0.000 0.766 315 P CB 0.722 32.309 31.700 -0.188 0.000 0.820 316 P HA 0.187 nan 4.420 nan 0.000 0.262 316 P C 0.057 177.274 177.300 -0.138 0.000 1.651 316 P CA -0.319 62.706 63.100 -0.124 0.000 1.119 316 P CB 0.014 31.698 31.700 -0.026 0.000 1.552 317 A N 2.380 125.101 122.820 -0.165 0.000 2.540 317 A HA 0.111 4.454 4.320 0.039 0.000 0.264 317 A C -1.145 176.350 177.584 -0.150 0.000 1.080 317 A CA -0.447 51.509 52.037 -0.134 0.000 0.776 317 A CB -0.508 18.409 19.000 -0.139 0.000 1.011 317 A HN 0.120 nan 8.150 nan 0.000 0.514 318 P HA -0.265 nan 4.420 nan 0.000 0.214 318 P C 1.529 178.886 177.300 0.095 0.000 1.169 318 P CA 1.751 64.901 63.100 0.083 0.000 0.908 318 P CB 0.085 31.822 31.700 0.061 0.000 0.791 319 E N 0.185 120.397 120.200 0.020 0.000 2.331 319 E HA -0.174 4.199 4.350 0.039 0.000 0.199 319 E C 1.688 178.279 176.600 -0.016 0.000 1.008 319 E CA 1.691 58.100 56.400 0.015 0.000 0.843 319 E CB -1.180 28.514 29.700 -0.011 0.000 0.761 319 E HN 0.201 nan 8.360 nan 0.000 0.507 320 A N 0.826 123.581 122.820 -0.108 0.000 2.066 320 A HA -0.023 4.321 4.320 0.039 0.000 0.218 320 A C 0.675 178.146 177.584 -0.188 0.000 1.157 320 A CA -0.075 51.843 52.037 -0.198 0.000 0.670 320 A CB -0.862 17.947 19.000 -0.318 0.000 0.804 320 A HN 0.306 nan 8.150 nan 0.000 0.453 321 W N 1.863 123.108 121.300 -0.093 0.000 2.377 321 W HA 0.190 4.875 4.660 0.043 0.000 0.341 321 W C 1.164 177.681 176.519 -0.003 0.000 1.240 321 W CA 0.549 57.861 57.345 -0.056 0.000 1.311 321 W CB 0.486 29.908 29.460 -0.064 0.000 1.175 321 W HN 0.363 nan 8.180 nan 0.000 0.571 322 S N 2.028 117.940 115.700 0.354 0.000 2.681 322 S HA 0.334 4.827 4.470 0.039 0.000 0.270 322 S C -0.092 174.703 174.600 0.325 0.000 1.209 322 S CA -1.107 57.238 58.200 0.242 0.000 0.988 322 S CB 1.129 64.417 63.200 0.147 0.000 1.006 322 S HN 0.459 nan 8.310 nan 0.000 0.558 323 E N 2.153 122.475 120.200 0.203 0.000 2.366 323 E HA 0.315 4.689 4.350 0.039 0.000 0.266 323 E C -2.044 174.558 176.600 0.003 0.000 1.051 323 E CA -1.757 54.714 56.400 0.119 0.000 0.884 323 E CB 0.391 30.129 29.700 0.063 0.000 1.006 323 E HN 0.532 nan 8.360 nan 0.000 0.417 324 P HA 0.072 nan 4.420 nan 0.000 0.274 324 P C -0.524 176.579 177.300 -0.330 0.000 1.246 324 P CA -0.284 62.449 63.100 -0.612 0.000 0.795 324 P CB 0.926 31.980 31.700 -1.077 0.000 1.006 325 V N 2.961 122.649 119.914 -0.377 0.000 2.487 325 V HA 0.275 4.418 4.120 0.039 0.000 0.298 325 V C -0.208 175.680 176.094 -0.343 0.000 1.028 325 V CA -1.205 60.871 62.300 -0.374 0.000 0.860 325 V CB 1.146 32.623 31.823 -0.578 0.000 0.991 325 V HN 0.369 nan 8.190 nan 0.000 0.427 326 L N 6.885 127.946 121.223 -0.271 0.000 2.562 326 L HA 0.150 4.514 4.340 0.039 0.000 0.271 326 L C 0.844 177.550 176.870 -0.273 0.000 1.167 326 L CA 0.341 55.039 54.840 -0.237 0.000 0.917 326 L CB 0.836 42.792 42.059 -0.171 0.000 1.187 326 L HN 0.761 nan 8.230 nan 0.000 0.482 327 L N 4.379 125.423 121.223 -0.298 0.000 2.408 327 L HA 0.317 4.680 4.340 0.039 0.000 0.215 327 L C 0.565 177.278 176.870 -0.262 0.000 1.081 327 L CA 0.119 54.763 54.840 -0.327 0.000 0.840 327 L CB 0.156 41.997 42.059 -0.364 0.000 1.002 327 L HN 0.696 nan 8.230 nan 0.000 0.468 328 A N 0.089 122.749 122.820 -0.267 0.000 2.512 328 A HA 0.472 4.815 4.320 0.039 0.000 0.294 328 A C -1.059 176.437 177.584 -0.146 0.000 1.054 328 A CA -0.685 51.226 52.037 -0.210 0.000 0.756 328 A CB 0.971 19.728 19.000 -0.404 0.000 1.293 328 A HN -0.036 nan 8.150 nan 0.000 0.395 329 K N 1.278 121.634 120.400 -0.074 0.000 2.218 329 K HA 0.614 4.958 4.320 0.039 0.000 0.276 329 K C 0.757 177.342 176.600 -0.024 0.000 1.022 329 K CA 0.754 57.014 56.287 -0.045 0.000 0.946 329 K CB 1.248 33.731 32.500 -0.028 0.000 1.000 329 K HN 1.942 nan 8.250 nan 0.000 0.468 330 G N 1.129 109.921 108.800 -0.014 0.000 2.725 330 G HA2 -0.270 3.714 3.960 0.039 0.000 0.220 330 G HA3 -0.270 3.714 3.960 0.039 0.000 0.220 330 G C -0.299 174.582 174.900 -0.032 0.000 1.357 330 G CA -0.472 44.620 45.100 -0.012 0.000 0.866 330 G HN 0.552 nan 8.290 nan 0.000 0.548 331 S N -0.932 114.740 115.700 -0.047 0.000 3.361 331 S HA 0.239 4.732 4.470 0.039 0.000 0.396 331 S C 0.412 174.970 174.600 -0.070 0.000 1.165 331 S CA 0.824 58.972 58.200 -0.086 0.000 1.192 331 S CB -1.518 61.613 63.200 -0.114 0.000 0.843 331 S HN 1.385 nan 8.310 nan 0.000 0.528 332 C N 4.225 123.477 119.300 -0.080 0.000 2.609 332 C HA 0.864 5.347 4.460 0.039 0.000 0.313 332 C C 0.818 175.787 174.990 -0.036 0.000 1.175 332 C CA -0.123 58.875 59.018 -0.033 0.000 1.434 332 C CB 1.189 28.855 27.740 -0.122 0.000 2.005 332 C HN 1.067 nan 8.230 nan 0.000 0.471 333 A N 1.591 124.446 122.820 0.060 0.000 3.191 333 A HA 0.760 5.104 4.320 0.039 0.000 0.191 333 A C -0.858 176.891 177.584 0.275 0.000 1.221 333 A CA -0.042 52.097 52.037 0.170 0.000 1.399 333 A CB -0.531 18.660 19.000 0.318 0.000 1.688 333 A HN 0.672 nan 8.150 nan 0.000 0.593 334 Y N 1.339 121.711 120.300 0.120 0.000 2.607 334 Y HA 0.366 4.942 4.550 0.043 0.000 0.348 334 Y C 1.210 177.196 175.900 0.144 0.000 1.261 334 Y CA 0.531 58.696 58.100 0.107 0.000 1.480 334 Y CB 0.233 38.775 38.460 0.136 0.000 1.358 334 Y HN 0.762 nan 8.280 nan 0.000 0.630 335 S N 0.332 116.178 115.700 0.243 0.000 2.567 335 S HA 0.553 5.047 4.470 0.039 0.000 0.270 335 S C -1.971 172.760 174.600 0.220 0.000 1.152 335 S CA -1.068 57.279 58.200 0.246 0.000 0.835 335 S CB 2.649 65.971 63.200 0.202 0.000 1.115 335 S HN 0.480 nan 8.310 nan 0.000 0.459 336 D N 0.437 120.988 120.400 0.251 0.000 2.936 336 D HA 0.580 5.243 4.640 0.039 0.000 0.238 336 D C -0.908 175.519 176.300 0.210 0.000 1.248 336 D CA -0.321 53.830 54.000 0.251 0.000 0.903 336 D CB 1.483 42.461 40.800 0.297 0.000 1.544 336 D HN 0.645 nan 8.370 nan 0.000 0.543 337 L N 2.048 123.359 121.223 0.148 0.000 2.400 337 L HA 0.624 4.987 4.340 0.039 0.000 0.264 337 L C -0.023 176.836 176.870 -0.018 0.000 1.061 337 L CA -0.702 54.206 54.840 0.113 0.000 0.799 337 L CB 1.120 43.268 42.059 0.149 0.000 1.240 337 L HN 0.256 nan 8.230 nan 0.000 0.461 338 Q N 0.543 120.388 119.800 0.074 0.000 2.352 338 Q HA 0.195 4.559 4.340 0.039 0.000 0.270 338 Q C -1.312 174.735 176.000 0.079 0.000 1.006 338 Q CA -0.392 55.443 55.803 0.054 0.000 0.880 338 Q CB 2.291 31.104 28.738 0.124 0.000 1.392 338 Q HN 0.554 nan 8.270 nan 0.000 0.401 339 S N 2.703 118.443 115.700 0.067 0.000 2.448 339 S HA 0.329 4.822 4.470 0.039 0.000 0.279 339 S C 0.586 174.959 174.600 -0.378 0.000 1.195 339 S CA -0.125 58.044 58.200 -0.053 0.000 1.051 339 S CB 0.080 63.335 63.200 0.092 0.000 0.948 339 S HN 0.606 nan 8.310 nan 0.000 0.493 340 M N 4.874 124.102 119.600 -0.621 0.000 2.475 340 M HA 0.269 4.773 4.480 0.039 0.000 0.261 340 M C 1.165 176.991 176.300 -0.790 0.000 1.177 340 M CA 0.295 54.954 55.300 -1.069 0.000 0.979 340 M CB -0.245 31.854 32.600 -0.834 0.000 1.482 340 M HN 1.002 nan 8.290 nan 0.000 0.484 341 G N 0.438 108.930 108.800 -0.514 0.000 2.512 341 G HA2 -0.214 3.770 3.960 0.039 0.000 0.240 341 G HA3 -0.214 3.770 3.960 0.039 0.000 0.240 341 G C -0.335 174.363 174.900 -0.337 0.000 1.246 341 G CA -0.582 44.322 45.100 -0.326 0.000 0.919 341 G HN 0.266 nan 8.290 nan 0.000 0.577 342 T N 1.732 116.145 114.554 -0.234 0.000 2.794 342 T HA 0.567 4.941 4.350 0.039 0.000 0.296 342 T C 1.014 175.587 174.700 -0.213 0.000 0.949 342 T CA 0.662 62.645 62.100 -0.196 0.000 1.101 342 T CB 1.141 69.943 68.868 -0.109 0.000 0.905 342 T HN 1.381 nan 8.240 nan 0.000 0.516 343 G N 3.183 111.858 108.800 -0.209 0.000 2.528 343 G HA2 0.393 4.376 3.960 0.039 0.000 0.289 343 G HA3 0.393 4.376 3.960 0.039 0.000 0.289 343 G C -1.538 173.309 174.900 -0.089 0.000 1.192 343 G CA -1.644 43.356 45.100 -0.166 0.000 0.921 343 G HN 0.379 nan 8.290 nan 0.000 0.512 344 P HA -0.097 nan 4.420 nan 0.000 0.217 344 P C 0.818 178.071 177.300 -0.079 0.000 1.148 344 P CA 1.481 64.547 63.100 -0.058 0.000 0.834 344 P CB 0.192 31.788 31.700 -0.172 0.000 0.783 345 D N -1.984 118.357 120.400 -0.098 0.000 2.587 345 D HA 0.167 4.831 4.640 0.039 0.000 0.233 345 D C 1.178 177.437 176.300 -0.069 0.000 1.213 345 D CA -0.196 53.753 54.000 -0.086 0.000 0.827 345 D CB -1.165 39.570 40.800 -0.109 0.000 1.006 345 D HN 0.163 nan 8.370 nan 0.000 0.490 346 G N -0.012 108.755 108.800 -0.054 0.000 2.187 346 G HA2 -0.293 3.691 3.960 0.039 0.000 0.261 346 G HA3 -0.293 3.691 3.960 0.039 0.000 0.261 346 G C 0.249 175.136 174.900 -0.022 0.000 1.000 346 G CA 0.699 45.781 45.100 -0.030 0.000 0.718 346 G HN 0.512 nan 8.290 nan 0.000 0.519 347 S N 0.437 116.093 115.700 -0.073 0.000 2.690 347 S HA 0.683 5.177 4.470 0.039 0.000 0.291 347 S C -2.515 171.985 174.600 -0.167 0.000 1.138 347 S CA -1.491 56.673 58.200 -0.059 0.000 1.013 347 S CB 2.150 65.280 63.200 -0.117 0.000 1.053 347 S HN 0.080 nan 8.310 nan 0.000 0.539 348 P HA 0.193 nan 4.420 nan 0.000 0.268 348 P C -0.967 175.773 177.300 -0.933 0.000 1.204 348 P CA -0.292 62.474 63.100 -0.556 0.000 0.768 348 P CB 0.298 31.605 31.700 -0.656 0.000 0.842 349 L N 5.179 125.852 121.223 -0.916 0.000 2.325 349 L HA 0.579 4.942 4.340 0.039 0.000 0.279 349 L C -1.162 175.036 176.870 -1.121 0.000 1.054 349 L CA -0.102 54.234 54.840 -0.840 0.000 0.804 349 L CB 0.036 41.772 42.059 -0.538 0.000 1.200 349 L HN 0.163 nan 8.230 nan 0.000 0.436 350 F N 2.261 121.916 119.950 -0.490 0.000 2.551 350 F HA 0.729 5.280 4.527 0.040 0.000 0.316 350 F C 0.662 176.178 175.800 -0.473 0.000 1.089 350 F CA -0.763 56.904 58.000 -0.554 0.000 0.915 350 F CB 2.138 40.623 39.000 -0.858 0.000 1.186 350 F HN 0.540 nan 8.300 nan 0.000 0.456 351 G N 0.704 109.494 108.800 -0.018 0.000 2.478 351 G HA2 0.515 4.499 3.960 0.039 0.000 0.317 351 G HA3 0.515 4.499 3.960 0.039 0.000 0.317 351 G C -1.870 173.146 174.900 0.193 0.000 1.259 351 G CA -0.653 44.546 45.100 0.166 0.000 0.933 351 G HN 0.861 nan 8.290 nan 0.000 0.478 352 C N 3.977 123.372 119.300 0.159 0.000 2.482 352 C HA 0.769 5.252 4.460 0.039 0.000 0.317 352 C C -0.901 174.297 174.990 0.348 0.000 1.197 352 C CA -0.787 58.387 59.018 0.261 0.000 1.432 352 C CB 0.534 28.457 27.740 0.304 0.000 2.062 352 C HN 0.654 nan 8.230 nan 0.000 0.471 353 L N 7.059 128.502 121.223 0.366 0.000 2.333 353 L HA 0.736 5.099 4.340 0.039 0.000 0.280 353 L C -0.709 176.351 176.870 0.316 0.000 1.004 353 L CA -0.042 54.990 54.840 0.320 0.000 0.820 353 L CB 1.258 43.510 42.059 0.322 0.000 1.247 353 L HN 0.768 nan 8.230 nan 0.000 0.416 354 Y N 1.162 121.567 120.300 0.176 0.000 2.534 354 Y HA 0.614 5.185 4.550 0.034 0.000 0.345 354 Y C -0.747 175.231 175.900 0.131 0.000 1.031 354 Y CA -1.246 56.940 58.100 0.143 0.000 1.022 354 Y CB 0.965 39.481 38.460 0.094 0.000 1.292 354 Y HN 0.589 nan 8.280 nan 0.000 0.459 355 E N 2.489 122.881 120.200 0.320 0.000 2.324 355 E HA 0.541 4.914 4.350 0.039 0.000 0.271 355 E C -0.708 176.021 176.600 0.215 0.000 1.028 355 E CA -0.107 56.421 56.400 0.214 0.000 0.890 355 E CB 0.975 30.831 29.700 0.261 0.000 1.004 355 E HN 0.787 nan 8.360 nan 0.000 0.431 356 A N 3.896 126.766 122.820 0.085 0.000 2.479 356 A HA 0.444 4.788 4.320 0.039 0.000 0.296 356 A C -0.579 176.990 177.584 -0.024 0.000 1.121 356 A CA -0.893 51.200 52.037 0.093 0.000 0.743 356 A CB 0.976 20.074 19.000 0.163 0.000 1.323 356 A HN 0.724 nan 8.150 nan 0.000 0.415 357 N N 1.327 120.006 118.700 -0.036 0.000 2.560 357 N HA -0.177 4.587 4.740 0.039 0.000 0.296 357 N C -0.295 175.155 175.510 -0.101 0.000 1.257 357 N CA 1.619 54.636 53.050 -0.056 0.000 0.717 357 N CB -0.385 38.099 38.487 -0.006 0.000 0.951 357 N HN 0.980 nan 8.380 nan 0.000 0.542 358 D N 0.872 121.152 120.400 -0.200 0.000 2.706 358 D HA -0.270 4.393 4.640 0.039 0.000 0.230 358 D C -0.385 175.877 176.300 -0.063 0.000 1.184 358 D CA 1.451 55.335 54.000 -0.194 0.000 0.628 358 D CB -1.243 39.547 40.800 -0.016 0.000 1.019 358 D HN 0.630 nan 8.370 nan 0.000 0.415 359 Y N -2.492 117.825 120.300 0.029 0.000 3.721 359 Y HA -0.291 4.256 4.550 -0.005 0.000 0.218 359 Y C 1.375 177.297 175.900 0.036 0.000 1.188 359 Y CA 1.125 59.239 58.100 0.023 0.000 1.607 359 Y CB -2.205 36.249 38.460 -0.010 0.000 1.496 359 Y HN 0.432 nan 8.280 nan 0.000 0.626 360 E N 0.563 120.828 120.200 0.109 0.000 2.481 360 E HA 0.132 4.505 4.350 0.039 0.000 0.198 360 E C 0.594 177.257 176.600 0.106 0.000 1.027 360 E CA 0.582 57.046 56.400 0.106 0.000 0.900 360 E CB 0.493 30.235 29.700 0.069 0.000 0.993 360 E HN 0.715 nan 8.360 nan 0.000 0.482 361 E N -0.230 120.028 120.200 0.096 0.000 2.389 361 E HA 0.303 4.677 4.350 0.039 0.000 0.281 361 E C -1.273 175.358 176.600 0.051 0.000 1.072 361 E CA -0.670 55.776 56.400 0.077 0.000 0.845 361 E CB 0.849 30.563 29.700 0.023 0.000 1.239 361 E HN -0.092 nan 8.360 nan 0.000 0.434 362 I N 2.152 122.756 120.570 0.057 0.000 2.389 362 I HA 0.351 4.545 4.170 0.039 0.000 0.288 362 I C -0.696 175.339 176.117 -0.136 0.000 0.999 362 I CA -1.177 60.135 61.300 0.020 0.000 1.129 362 I CB 1.869 40.003 38.000 0.224 0.000 1.288 362 I HN 0.359 nan 8.210 nan 0.000 0.444 363 V N 6.263 125.933 119.914 -0.407 0.000 2.539 363 V HA 0.331 4.475 4.120 0.039 0.000 0.292 363 V C -0.472 175.453 176.094 -0.283 0.000 1.045 363 V CA -0.649 61.370 62.300 -0.470 0.000 0.945 363 V CB 1.794 33.123 31.823 -0.823 0.000 0.993 363 V HN 0.440 nan 8.190 nan 0.000 0.464 364 F N 5.408 125.222 119.950 -0.226 0.000 2.427 364 F HA 0.756 5.305 4.527 0.038 0.000 0.346 364 F C -0.935 174.943 175.800 0.130 0.000 1.120 364 F CA -0.918 57.064 58.000 -0.030 0.000 1.033 364 F CB 1.194 40.177 39.000 -0.028 0.000 1.126 364 F HN 0.281 nan 8.300 nan 0.000 0.462 365 L N 6.898 127.818 121.223 -0.505 0.000 2.362 365 L HA 0.623 4.987 4.340 0.039 0.000 0.271 365 L C -1.022 175.507 176.870 -0.568 0.000 1.002 365 L CA -0.711 53.943 54.840 -0.309 0.000 0.818 365 L CB 1.934 44.115 42.059 0.204 0.000 1.298 365 L HN 0.817 nan 8.230 nan 0.000 0.420 366 M N 4.873 124.314 119.600 -0.265 0.000 2.213 366 M HA 0.654 5.157 4.480 0.039 0.000 0.286 366 M C -1.889 174.477 176.300 0.109 0.000 1.008 366 M CA -0.404 54.788 55.300 -0.181 0.000 0.937 366 M CB 1.359 33.901 32.600 -0.097 0.000 1.600 366 M HN 0.474 nan 8.290 nan 0.000 0.450 367 F N 0.630 120.609 119.950 0.049 0.000 2.686 367 F HA 0.859 5.410 4.527 0.038 0.000 0.311 367 F C -0.716 175.158 175.800 0.123 0.000 1.128 367 F CA -0.848 57.193 58.000 0.068 0.000 0.946 367 F CB 0.855 39.884 39.000 0.049 0.000 1.336 367 F HN 0.527 nan 8.300 nan 0.000 0.457 368 T N -0.498 114.201 114.554 0.243 0.000 2.927 368 T HA 0.377 4.750 4.350 0.039 0.000 0.281 368 T C 0.547 175.449 174.700 0.338 0.000 0.998 368 T CA -0.616 61.547 62.100 0.104 0.000 1.019 368 T CB 1.653 70.505 68.868 -0.027 0.000 1.061 368 T HN 0.926 nan 8.240 nan 0.000 0.518 369 L N 0.655 122.058 121.223 0.301 0.000 2.191 369 L HA 0.124 4.488 4.340 0.039 0.000 0.212 369 L C 2.406 179.448 176.870 0.286 0.000 1.103 369 L CA 1.765 56.905 54.840 0.501 0.000 0.769 369 L CB -0.990 41.375 42.059 0.509 0.000 0.908 369 L HN 0.895 nan 8.230 nan 0.000 0.438 370 K N -1.222 119.158 120.400 -0.034 0.000 2.217 370 K HA -0.148 4.196 4.320 0.039 0.000 0.202 370 K C 1.983 178.543 176.600 -0.066 0.000 1.051 370 K CA 1.210 57.335 56.287 -0.269 0.000 0.952 370 K CB 0.049 32.273 32.500 -0.459 0.000 0.736 370 K HN 0.529 nan 8.250 nan 0.000 0.453 371 Q N -0.595 119.216 119.800 0.018 0.000 2.096 371 Q HA -0.033 4.331 4.340 0.039 0.000 0.197 371 Q C 2.016 177.978 176.000 -0.064 0.000 0.964 371 Q CA 1.285 57.087 55.803 -0.000 0.000 0.838 371 Q CB 0.057 28.826 28.738 0.052 0.000 0.906 371 Q HN 0.344 nan 8.270 nan 0.000 0.444 372 A N -0.130 122.670 122.820 -0.034 0.000 1.975 372 A HA 0.009 4.353 4.320 0.039 0.000 0.215 372 A C 0.519 177.739 177.584 -0.606 0.000 1.170 372 A CA 0.721 52.545 52.037 -0.356 0.000 0.656 372 A CB 0.207 19.023 19.000 -0.308 0.000 0.821 372 A HN 0.287 nan 8.150 nan 0.000 0.449 373 F N -0.372 119.656 119.950 0.130 0.000 2.564 373 F HA 0.293 4.844 4.527 0.039 0.000 0.329 373 F C -1.679 174.248 175.800 0.213 0.000 1.458 373 F CA -1.892 56.208 58.000 0.168 0.000 1.117 373 F CB 1.305 40.452 39.000 0.245 0.000 1.383 373 F HN 0.080 nan 8.300 nan 0.000 0.571 374 P HA -0.263 nan 4.420 nan 0.000 0.217 374 P C 1.637 179.110 177.300 0.289 0.000 1.148 374 P CA 1.684 64.905 63.100 0.201 0.000 0.828 374 P CB 0.308 32.057 31.700 0.081 0.000 0.783 375 A N 0.609 123.576 122.820 0.247 0.000 2.042 375 A HA -0.231 4.112 4.320 0.039 0.000 0.222 375 A C 2.269 179.991 177.584 0.230 0.000 1.167 375 A CA 2.196 54.355 52.037 0.205 0.000 0.649 375 A CB -1.297 17.811 19.000 0.180 0.000 0.809 375 A HN 0.208 nan 8.150 nan 0.000 0.457 376 E N -1.597 118.810 120.200 0.345 0.000 2.347 376 E HA 0.010 4.383 4.350 0.039 0.000 0.196 376 E C -0.128 176.563 176.600 0.151 0.000 1.008 376 E CA 0.532 57.101 56.400 0.281 0.000 0.852 376 E CB -0.213 29.743 29.700 0.426 0.000 0.783 376 E HN 0.637 nan 8.360 nan 0.000 0.505 377 Y N 0.000 120.396 120.300 0.160 0.000 2.660 377 Y HA 0.000 4.574 4.550 0.039 0.000 0.201 377 Y CA 0.000 58.174 58.100 0.123 0.000 1.940 377 Y CB 0.000 38.531 38.460 0.118 0.000 1.050 377 Y HN 0.000 nan 8.280 nan 0.000 0.758