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 3cwu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.216 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 Y N 2.196 122.529 120.300 0.056 0.000 2.354 2 Y HA 0.558 5.098 4.550 -0.016 0.000 0.322 2 Y C 0.914 176.882 175.900 0.114 0.000 1.253 2 Y CA -0.103 58.038 58.100 0.068 0.000 1.272 2 Y CB 1.161 39.654 38.460 0.056 0.000 1.255 2 Y HN 0.236 nan 8.280 nan 0.000 0.500 3 T N 0.641 115.346 114.554 0.253 0.000 2.921 3 T HA 0.740 5.080 4.350 -0.017 0.000 0.297 3 T C -1.221 173.536 174.700 0.095 0.000 1.013 3 T CA -0.862 61.328 62.100 0.150 0.000 0.990 3 T CB 0.672 69.615 68.868 0.126 0.000 1.023 3 T HN 0.516 nan 8.240 nan 0.000 0.447 4 L N 2.740 123.999 121.223 0.060 0.000 2.342 4 L HA 0.564 4.895 4.340 -0.017 0.000 0.271 4 L C 0.250 177.163 176.870 0.072 0.000 1.008 4 L CA -1.116 53.777 54.840 0.088 0.000 0.818 4 L CB 1.999 44.138 42.059 0.133 0.000 1.296 4 L HN 0.730 nan 8.230 nan 0.000 0.427 5 N N 0.698 119.445 118.700 0.079 0.000 2.495 5 N HA 0.576 5.306 4.740 -0.017 0.000 0.280 5 N C -1.513 174.127 175.510 0.216 0.000 1.168 5 N CA -0.466 52.613 53.050 0.049 0.000 0.978 5 N CB 1.374 39.869 38.487 0.013 0.000 1.191 5 N HN 0.492 nan 8.380 nan 0.000 0.497 6 W N 0.575 121.931 121.300 0.093 0.000 3.217 6 W HA 0.368 5.017 4.660 -0.019 0.000 0.323 6 W C -1.601 174.974 176.519 0.094 0.000 1.216 6 W CA -0.928 56.492 57.345 0.125 0.000 1.194 6 W CB 0.460 30.041 29.460 0.203 0.000 1.397 6 W HN 0.331 nan 8.180 nan 0.000 0.537 7 Q N 5.261 125.324 119.800 0.438 0.000 2.243 7 Q HA 0.445 4.775 4.340 -0.017 0.000 0.252 7 Q C -2.019 174.181 176.000 0.333 0.000 0.909 7 Q CA -2.073 53.873 55.803 0.237 0.000 0.922 7 Q CB 1.830 30.629 28.738 0.102 0.000 1.215 7 Q HN 0.285 nan 8.270 nan 0.000 0.427 8 P HA 0.242 nan 4.420 nan 0.000 0.277 8 P C -2.680 174.626 177.300 0.011 0.000 1.240 8 P CA -1.343 61.804 63.100 0.078 0.000 0.798 8 P CB 0.886 32.454 31.700 -0.221 0.000 0.979 9 P HA 0.259 nan 4.420 nan 0.000 0.282 9 P C -1.544 175.738 177.300 -0.029 0.000 1.259 9 P CA -0.304 62.811 63.100 0.024 0.000 0.826 9 P CB 0.753 32.439 31.700 -0.024 0.000 1.064 10 Y N 0.602 120.817 120.300 -0.142 0.000 2.333 10 Y HA 0.184 4.724 4.550 -0.016 0.000 0.324 10 Y C -0.301 175.308 175.900 -0.485 0.000 1.033 10 Y CA -1.067 56.719 58.100 -0.522 0.000 1.224 10 Y CB 0.876 38.690 38.460 -1.077 0.000 1.120 10 Y HN 0.284 nan 8.280 nan 0.000 0.457 11 D N 5.046 125.275 120.400 -0.285 0.000 2.498 11 D HA -0.049 4.581 4.640 -0.017 0.000 0.229 11 D C 0.506 176.817 176.300 0.019 0.000 1.188 11 D CA 0.233 54.188 54.000 -0.075 0.000 1.028 11 D CB 0.122 40.849 40.800 -0.122 0.000 1.087 11 D HN 0.771 nan 8.370 nan 0.000 0.510 12 W N 1.632 123.049 121.300 0.195 0.000 2.358 12 W HA -0.250 4.400 4.660 -0.015 0.000 0.303 12 W C 2.859 179.447 176.519 0.115 0.000 1.208 12 W CA 1.240 58.648 57.345 0.105 0.000 1.274 12 W CB -0.284 29.123 29.460 -0.089 0.000 1.138 12 W HN 0.420 nan 8.180 nan 0.000 0.515 13 S N -0.911 114.981 115.700 0.319 0.000 2.359 13 S HA -0.314 4.146 4.470 -0.017 0.000 0.224 13 S C 1.613 176.341 174.600 0.212 0.000 1.035 13 S CA 1.356 59.696 58.200 0.233 0.000 1.018 13 S CB -1.298 62.018 63.200 0.194 0.000 0.876 13 S HN 0.478 nan 8.310 nan 0.000 0.448 14 W N 1.550 122.871 121.300 0.035 0.000 2.354 14 W HA -0.097 4.553 4.660 -0.017 0.000 0.315 14 W C 2.351 178.862 176.519 -0.014 0.000 1.206 14 W CA 1.785 59.120 57.345 -0.018 0.000 1.290 14 W CB -0.512 28.875 29.460 -0.122 0.000 1.152 14 W HN 0.366 nan 8.180 nan 0.000 0.489 15 M N 0.808 120.537 119.600 0.214 0.000 2.115 15 M HA -0.233 4.237 4.480 -0.017 0.000 0.258 15 M C 2.115 178.418 176.300 0.006 0.000 1.071 15 M CA 2.127 57.445 55.300 0.030 0.000 1.100 15 M CB -1.412 31.270 32.600 0.137 0.000 1.292 15 M HN 0.166 nan 8.290 nan 0.000 0.415 16 L N -0.510 120.817 121.223 0.173 0.000 2.129 16 L HA -0.161 4.169 4.340 -0.017 0.000 0.212 16 L C 2.409 179.326 176.870 0.077 0.000 1.087 16 L CA 1.216 56.167 54.840 0.186 0.000 0.757 16 L CB -1.496 40.696 42.059 0.222 0.000 0.896 16 L HN 0.630 nan 8.230 nan 0.000 0.434 17 G N -0.478 108.321 108.800 -0.001 0.000 2.418 17 G HA2 -0.321 3.629 3.960 -0.017 0.000 0.217 17 G HA3 -0.321 3.629 3.960 -0.017 0.000 0.217 17 G C 1.447 176.281 174.900 -0.109 0.000 1.158 17 G CA 0.505 45.571 45.100 -0.056 0.000 0.771 17 G HN 0.310 nan 8.290 nan 0.000 0.545 18 F N 1.220 120.903 119.950 -0.446 0.000 2.146 18 F HA 0.102 4.621 4.527 -0.015 0.000 0.298 18 F C 2.398 178.056 175.800 -0.236 0.000 1.096 18 F CA 0.997 58.719 58.000 -0.464 0.000 1.275 18 F CB -0.158 38.307 39.000 -0.892 0.000 1.008 18 F HN 0.036 nan 8.300 nan 0.000 0.480 19 L N -0.302 121.026 121.223 0.174 0.000 2.093 19 L HA -0.132 4.198 4.340 -0.017 0.000 0.208 19 L C 2.803 179.729 176.870 0.093 0.000 1.085 19 L CA 0.973 55.910 54.840 0.162 0.000 0.755 19 L CB -1.294 40.851 42.059 0.142 0.000 0.904 19 L HN 0.214 nan 8.230 nan 0.000 0.435 20 A N 0.548 123.406 122.820 0.063 0.000 1.851 20 A HA -0.250 4.060 4.320 -0.017 0.000 0.216 20 A C 2.528 180.092 177.584 -0.033 0.000 1.195 20 A CA 2.003 54.056 52.037 0.027 0.000 0.622 20 A CB -0.944 18.062 19.000 0.010 0.000 0.831 20 A HN 0.390 nan 8.150 nan 0.000 0.444 21 A N -0.660 122.103 122.820 -0.096 0.000 2.084 21 A HA -0.159 4.151 4.320 -0.017 0.000 0.221 21 A C 2.016 179.515 177.584 -0.142 0.000 1.161 21 A CA 1.626 53.579 52.037 -0.141 0.000 0.653 21 A CB -0.371 18.497 19.000 -0.221 0.000 0.802 21 A HN 0.604 nan 8.150 nan 0.000 0.457 22 R N -0.985 119.439 120.500 -0.125 0.000 2.543 22 R HA 0.400 4.730 4.340 -0.017 0.000 0.323 22 R C 0.383 176.684 176.300 0.001 0.000 1.002 22 R CA 0.299 56.349 56.100 -0.082 0.000 1.106 22 R CB 0.239 30.468 30.300 -0.118 0.000 1.280 22 R HN 0.344 nan 8.270 nan 0.000 0.549 23 A N 1.416 124.247 122.820 0.019 0.000 2.546 23 A HA 0.207 4.517 4.320 -0.017 0.000 0.243 23 A C 0.302 177.908 177.584 0.036 0.000 1.063 23 A CA 0.072 52.141 52.037 0.054 0.000 0.757 23 A CB 0.401 19.427 19.000 0.042 0.000 0.991 23 A HN 0.054 nan 8.150 nan 0.000 0.503 24 V N 3.769 123.720 119.914 0.062 0.000 2.350 24 V HA 0.163 4.273 4.120 -0.017 0.000 0.276 24 V C 0.865 176.978 176.094 0.032 0.000 1.028 24 V CA -0.302 62.036 62.300 0.063 0.000 0.860 24 V CB 1.158 33.057 31.823 0.127 0.000 0.990 24 V HN 0.971 nan 8.190 nan 0.000 0.453 25 S N 3.590 119.290 115.700 -0.001 0.000 2.593 25 S HA 0.062 4.522 4.470 -0.017 0.000 0.300 25 S C 1.255 175.819 174.600 -0.061 0.000 1.267 25 S CA 0.962 59.136 58.200 -0.044 0.000 1.065 25 S CB 0.127 63.302 63.200 -0.042 0.000 0.807 25 S HN 1.103 nan 8.310 nan 0.000 0.499 26 S N 1.087 116.693 115.700 -0.156 0.000 2.857 26 S HA -0.158 4.302 4.470 -0.017 0.000 0.268 26 S C 0.901 175.434 174.600 -0.113 0.000 1.297 26 S CA 1.029 59.102 58.200 -0.211 0.000 1.280 26 S CB -1.085 62.059 63.200 -0.094 0.000 1.562 26 S HN 0.555 nan 8.310 nan 0.000 0.661 27 V N -0.015 119.904 119.914 0.008 0.000 2.911 27 V HA 0.266 4.376 4.120 -0.017 0.000 0.237 27 V C 0.719 176.968 176.094 0.258 0.000 1.156 27 V CA 0.926 63.343 62.300 0.196 0.000 1.180 27 V CB 0.445 32.402 31.823 0.224 0.000 0.932 27 V HN 0.458 nan 8.190 nan 0.000 0.483 28 E N -0.666 119.605 120.200 0.118 0.000 2.320 28 E HA 0.642 4.982 4.350 -0.017 0.000 0.264 28 E C -1.230 175.362 176.600 -0.014 0.000 0.923 28 E CA -0.467 55.961 56.400 0.048 0.000 0.796 28 E CB 2.222 31.937 29.700 0.024 0.000 1.262 28 E HN 0.089 nan 8.360 nan 0.000 0.428 29 T N 0.735 115.227 114.554 -0.103 0.000 3.011 29 T HA 0.375 4.715 4.350 -0.017 0.000 0.303 29 T C -1.250 173.324 174.700 -0.211 0.000 0.997 29 T CA -0.589 61.457 62.100 -0.090 0.000 1.007 29 T CB 1.180 70.077 68.868 0.048 0.000 1.017 29 T HN 0.172 nan 8.240 nan 0.000 0.443 30 V N 2.459 122.285 119.914 -0.147 0.000 2.487 30 V HA 0.916 5.026 4.120 -0.017 0.000 0.298 30 V C -0.070 175.893 176.094 -0.217 0.000 1.028 30 V CA -0.688 61.538 62.300 -0.125 0.000 0.860 30 V CB 1.435 33.299 31.823 0.067 0.000 0.991 30 V HN 1.101 nan 8.190 nan 0.000 0.427 31 A N 2.514 125.099 122.820 -0.393 0.000 2.430 31 A HA 0.678 4.988 4.320 -0.017 0.000 0.300 31 A C 0.622 178.127 177.584 -0.133 0.000 1.124 31 A CA -0.463 51.390 52.037 -0.306 0.000 0.766 31 A CB 1.196 19.889 19.000 -0.512 0.000 1.328 31 A HN 0.682 nan 8.150 nan 0.000 0.424 32 D N 0.673 121.058 120.400 -0.025 0.000 2.170 32 D HA -0.167 4.463 4.640 -0.017 0.000 0.193 32 D C 1.909 178.239 176.300 0.049 0.000 1.004 32 D CA 2.518 56.538 54.000 0.033 0.000 0.860 32 D CB 0.028 40.860 40.800 0.052 0.000 0.931 32 D HN 0.586 nan 8.370 nan 0.000 0.448 33 S N -1.799 113.947 115.700 0.076 0.000 2.523 33 S HA 0.156 4.616 4.470 -0.017 0.000 0.217 33 S C 0.267 174.960 174.600 0.155 0.000 0.996 33 S CA -0.568 57.693 58.200 0.101 0.000 0.921 33 S CB 0.112 63.390 63.200 0.130 0.000 0.829 33 S HN 0.370 nan 8.310 nan 0.000 0.495 34 Y N -1.407 118.899 120.300 0.009 0.000 2.705 34 Y HA 0.759 5.299 4.550 -0.017 0.000 0.332 34 Y C -1.572 174.416 175.900 0.147 0.000 1.221 34 Y CA -2.535 55.579 58.100 0.024 0.000 1.059 34 Y CB 0.582 39.045 38.460 0.005 0.000 1.298 34 Y HN 0.049 nan 8.280 nan 0.000 0.459 35 Y N 1.396 121.741 120.300 0.075 0.000 2.421 35 Y HA 0.875 5.416 4.550 -0.015 0.000 0.339 35 Y C -1.512 174.521 175.900 0.222 0.000 0.996 35 Y CA -0.898 57.256 58.100 0.091 0.000 1.046 35 Y CB 1.717 40.346 38.460 0.283 0.000 1.226 35 Y HN 1.110 nan 8.280 nan 0.000 0.445 36 A N 6.567 129.120 122.820 -0.445 0.000 2.475 36 A HA 0.968 5.278 4.320 -0.017 0.000 0.301 36 A C -1.377 175.966 177.584 -0.401 0.000 1.059 36 A CA -0.885 51.001 52.037 -0.253 0.000 0.710 36 A CB 1.741 20.774 19.000 0.056 0.000 1.288 36 A HN 0.976 nan 8.150 nan 0.000 0.408 37 R N -0.189 120.157 120.500 -0.258 0.000 2.712 37 R HA 0.662 4.992 4.340 -0.017 0.000 0.272 37 R C -0.530 175.683 176.300 -0.146 0.000 1.032 37 R CA -0.116 55.934 56.100 -0.083 0.000 0.874 37 R CB 0.726 31.011 30.300 -0.024 0.000 1.256 37 R HN 0.917 nan 8.270 nan 0.000 0.468 38 S N 0.944 116.644 115.700 0.000 0.000 2.600 38 S HA 0.588 5.048 4.470 -0.017 0.000 0.265 38 S C -0.193 174.449 174.600 0.070 0.000 1.325 38 S CA -0.625 57.579 58.200 0.007 0.000 1.002 38 S CB 0.970 64.293 63.200 0.206 0.000 0.921 38 S HN 0.609 nan 8.310 nan 0.000 0.554 39 L N 0.341 121.609 121.223 0.075 0.000 2.751 39 L HA 0.656 4.987 4.340 -0.017 0.000 0.261 39 L C -1.112 175.826 176.870 0.113 0.000 0.927 39 L CA -0.178 54.721 54.840 0.098 0.000 0.968 39 L CB 1.264 43.366 42.059 0.072 0.000 1.432 39 L HN 1.125 nan 8.230 nan 0.000 0.439 40 A N 4.355 127.256 122.820 0.135 0.000 2.356 40 A HA 0.848 5.158 4.320 -0.017 0.000 0.310 40 A C -1.417 176.252 177.584 0.142 0.000 1.075 40 A CA -0.528 51.594 52.037 0.142 0.000 0.746 40 A CB 1.821 20.907 19.000 0.142 0.000 1.221 40 A HN 0.572 nan 8.150 nan 0.000 0.443 41 V N 3.432 123.443 119.914 0.162 0.000 2.289 41 V HA 0.613 4.723 4.120 -0.017 0.000 0.272 41 V C 1.038 177.255 176.094 0.205 0.000 1.026 41 V CA 0.609 63.003 62.300 0.158 0.000 0.807 41 V CB -0.251 31.651 31.823 0.131 0.000 1.044 41 V HN 2.073 nan 8.190 nan 0.000 0.443 42 G N 4.719 113.604 108.800 0.143 0.000 2.536 42 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.280 42 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.280 42 G C 0.374 175.307 174.900 0.056 0.000 1.152 42 G CA 0.329 45.493 45.100 0.107 0.000 0.970 42 G HN 0.567 nan 8.290 nan 0.000 0.549 43 E N 0.860 121.026 120.200 -0.057 0.000 2.394 43 E HA 0.286 4.626 4.350 -0.017 0.000 0.191 43 E C -0.473 175.955 176.600 -0.286 0.000 1.044 43 E CA 0.164 56.456 56.400 -0.181 0.000 0.939 43 E CB 0.082 29.623 29.700 -0.265 0.000 1.089 43 E HN 0.437 nan 8.360 nan 0.000 0.456 44 Y N 0.630 120.959 120.300 0.049 0.000 2.356 44 Y HA 0.391 4.931 4.550 -0.016 0.000 0.334 44 Y C 0.591 176.526 175.900 0.059 0.000 0.958 44 Y CA -0.549 57.581 58.100 0.050 0.000 1.196 44 Y CB 1.054 39.540 38.460 0.044 0.000 1.137 44 Y HN -0.270 nan 8.280 nan 0.000 0.485 45 R N 1.652 122.265 120.500 0.189 0.000 2.807 45 R HA 0.893 5.223 4.340 -0.017 0.000 0.276 45 R C -0.251 176.139 176.300 0.151 0.000 0.979 45 R CA -1.098 55.092 56.100 0.151 0.000 0.928 45 R CB 2.470 32.844 30.300 0.123 0.000 1.191 45 R HN 0.843 nan 8.270 nan 0.000 0.471 46 G N 0.089 108.963 108.800 0.124 0.000 2.348 46 G HA2 0.354 4.304 3.960 -0.017 0.000 0.296 46 G HA3 0.354 4.304 3.960 -0.017 0.000 0.296 46 G C -1.857 173.038 174.900 -0.008 0.000 1.258 46 G CA -0.545 44.624 45.100 0.114 0.000 0.868 46 G HN 0.323 nan 8.290 nan 0.000 0.488 47 V N -0.062 119.769 119.914 -0.139 0.000 2.628 47 V HA 0.697 4.807 4.120 -0.017 0.000 0.306 47 V C -0.078 175.891 176.094 -0.209 0.000 1.045 47 V CA -0.656 61.446 62.300 -0.330 0.000 0.905 47 V CB 1.574 32.969 31.823 -0.713 0.000 0.997 47 V HN 0.681 nan 8.190 nan 0.000 0.436 48 V N 2.925 122.750 119.914 -0.148 0.000 2.581 48 V HA 0.687 4.797 4.120 -0.017 0.000 0.303 48 V C 0.017 176.104 176.094 -0.011 0.000 1.041 48 V CA -0.342 61.939 62.300 -0.033 0.000 0.907 48 V CB 2.116 33.974 31.823 0.059 0.000 0.994 48 V HN 0.966 nan 8.190 nan 0.000 0.442 49 T N 2.871 117.453 114.554 0.048 0.000 2.881 49 T HA 0.744 5.084 4.350 -0.017 0.000 0.290 49 T C -0.462 174.336 174.700 0.163 0.000 1.000 49 T CA -0.385 61.774 62.100 0.099 0.000 0.978 49 T CB 1.737 70.614 68.868 0.016 0.000 0.997 49 T HN 0.995 nan 8.240 nan 0.000 0.443 50 A N 3.306 126.272 122.820 0.243 0.000 2.330 50 A HA 0.861 5.171 4.320 -0.017 0.000 0.313 50 A C -0.697 176.917 177.584 0.050 0.000 1.124 50 A CA -0.722 51.401 52.037 0.143 0.000 0.774 50 A CB 0.436 19.537 19.000 0.168 0.000 1.198 50 A HN 0.865 nan 8.150 nan 0.000 0.465 51 I N 4.586 125.135 120.570 -0.035 0.000 2.493 51 I HA 0.303 4.463 4.170 -0.017 0.000 0.279 51 I C -2.375 173.596 176.117 -0.243 0.000 1.045 51 I CA -2.056 59.195 61.300 -0.081 0.000 1.106 51 I CB 2.387 40.404 38.000 0.027 0.000 1.216 51 I HN 0.450 nan 8.210 nan 0.000 0.459 52 P HA 0.019 nan 4.420 nan 0.000 0.271 52 P C -0.900 176.210 177.300 -0.316 0.000 1.216 52 P CA 0.069 62.672 63.100 -0.828 0.000 0.776 52 P CB 1.340 31.692 31.700 -2.246 0.000 0.881 53 D N 3.771 124.120 120.400 -0.085 0.000 2.458 53 D HA 0.115 4.745 4.640 -0.017 0.000 0.258 53 D C 1.386 177.717 176.300 0.052 0.000 1.134 53 D CA -0.645 53.341 54.000 -0.024 0.000 0.915 53 D CB 0.076 40.833 40.800 -0.072 0.000 1.028 53 D HN -0.014 nan 8.370 nan 0.000 0.508 54 I N 2.047 122.714 120.570 0.163 0.000 2.194 54 I HA -0.291 3.870 4.170 -0.017 0.000 0.246 54 I C 2.301 178.540 176.117 0.203 0.000 1.093 54 I CA 1.137 62.614 61.300 0.295 0.000 1.355 54 I CB -1.403 36.738 38.000 0.236 0.000 1.046 54 I HN 0.389 nan 8.210 nan 0.000 0.413 55 A N 1.159 124.035 122.820 0.093 0.000 1.859 55 A HA -0.206 4.104 4.320 -0.017 0.000 0.217 55 A C 2.325 179.872 177.584 -0.062 0.000 1.198 55 A CA 1.667 53.725 52.037 0.035 0.000 0.629 55 A CB -0.627 18.378 19.000 0.009 0.000 0.830 55 A HN 0.425 nan 8.150 nan 0.000 0.446 56 R N -1.422 119.010 120.500 -0.113 0.000 2.320 56 R HA 0.142 4.472 4.340 -0.017 0.000 0.211 56 R C -0.636 175.464 176.300 -0.334 0.000 0.931 56 R CA 0.316 56.281 56.100 -0.225 0.000 1.071 56 R CB -0.337 29.876 30.300 -0.145 0.000 1.025 56 R HN 0.780 nan 8.270 nan 0.000 0.495 57 H N 0.154 118.873 119.070 -0.584 0.000 2.672 57 H HA -0.178 4.368 4.556 -0.017 0.000 0.325 57 H C -0.404 174.045 175.328 -1.464 0.000 1.158 57 H CA 0.641 55.968 56.048 -1.202 0.000 1.134 57 H CB -0.915 28.408 29.762 -0.732 0.000 1.553 57 H HN 0.181 nan 8.280 nan 0.000 0.419 58 T N 0.506 114.275 114.554 -1.309 0.000 2.840 58 T HA 0.482 4.822 4.350 -0.017 0.000 0.317 58 T C -1.508 173.083 174.700 -0.182 0.000 1.401 58 T CA -0.924 60.811 62.100 -0.609 0.000 1.028 58 T CB 1.794 70.401 68.868 -0.435 0.000 1.317 58 T HN 0.213 nan 8.240 nan 0.000 0.495 59 L N 4.528 125.752 121.223 0.001 0.000 2.287 59 L HA 0.578 4.908 4.340 -0.017 0.000 0.287 59 L C -0.591 176.171 176.870 -0.181 0.000 1.022 59 L CA -0.354 54.447 54.840 -0.065 0.000 0.814 59 L CB 0.855 42.948 42.059 0.055 0.000 1.217 59 L HN 0.694 nan 8.230 nan 0.000 0.420 60 H N 6.245 125.311 119.070 -0.008 0.000 2.502 60 H HA 0.515 5.062 4.556 -0.016 0.000 0.327 60 H C -0.665 174.686 175.328 0.039 0.000 1.099 60 H CA -0.185 55.873 56.048 0.016 0.000 1.323 60 H CB 1.639 31.389 29.762 -0.019 0.000 1.450 60 H HN 0.532 nan 8.280 nan 0.000 0.502 61 I N 2.943 123.647 120.570 0.225 0.000 2.500 61 I HA 0.073 4.233 4.170 -0.017 0.000 0.286 61 I C -0.227 176.031 176.117 0.236 0.000 1.063 61 I CA -0.573 60.840 61.300 0.189 0.000 1.062 61 I CB 1.763 39.858 38.000 0.157 0.000 1.223 61 I HN 0.464 nan 8.210 nan 0.000 0.435 62 N N 7.081 125.873 118.700 0.154 0.000 2.417 62 N HA 0.727 5.457 4.740 -0.017 0.000 0.300 62 N C -1.615 173.956 175.510 0.101 0.000 1.102 62 N CA -0.341 52.796 53.050 0.145 0.000 0.886 62 N CB 1.375 39.891 38.487 0.048 0.000 1.203 62 N HN 0.473 nan 8.380 nan 0.000 0.496 63 L N 1.277 122.578 121.223 0.129 0.000 2.362 63 L HA 0.519 4.849 4.340 -0.017 0.000 0.271 63 L C 0.324 177.230 176.870 0.059 0.000 1.002 63 L CA -1.168 53.711 54.840 0.065 0.000 0.818 63 L CB 1.859 43.956 42.059 0.064 0.000 1.298 63 L HN 0.690 nan 8.230 nan 0.000 0.420 64 S N 1.045 116.759 115.700 0.023 0.000 2.593 64 S HA 0.297 4.757 4.470 -0.017 0.000 0.269 64 S C 1.246 175.926 174.600 0.133 0.000 1.334 64 S CA 0.014 58.269 58.200 0.090 0.000 1.015 64 S CB 1.556 64.837 63.200 0.134 0.000 0.912 64 S HN 0.748 nan 8.310 nan 0.000 0.541 65 A N 2.277 125.193 122.820 0.159 0.000 2.032 65 A HA 0.025 4.335 4.320 -0.017 0.000 0.221 65 A C 2.178 179.843 177.584 0.136 0.000 1.165 65 A CA 1.928 54.044 52.037 0.130 0.000 0.645 65 A CB -1.813 17.256 19.000 0.116 0.000 0.807 65 A HN 1.241 nan 8.150 nan 0.000 0.453 66 G N -0.576 108.320 108.800 0.160 0.000 2.432 66 G HA2 -0.071 3.879 3.960 -0.017 0.000 0.219 66 G HA3 -0.071 3.879 3.960 -0.017 0.000 0.219 66 G C 1.344 176.364 174.900 0.199 0.000 1.135 66 G CA 1.039 46.246 45.100 0.179 0.000 0.767 66 G HN 0.494 nan 8.290 nan 0.000 0.550 67 L N 0.052 121.353 121.223 0.130 0.000 2.585 67 L HA 0.212 4.542 4.340 -0.017 0.000 0.226 67 L C 2.225 179.086 176.870 -0.015 0.000 1.113 67 L CA -0.096 54.786 54.840 0.071 0.000 0.876 67 L CB 0.101 42.190 42.059 0.049 0.000 1.072 67 L HN -0.000 nan 8.230 nan 0.000 0.468 68 E N 0.811 121.026 120.200 0.025 0.000 2.171 68 E HA -0.198 4.142 4.350 -0.017 0.000 0.197 68 E C -0.388 176.169 176.600 -0.072 0.000 0.997 68 E CA 1.373 57.784 56.400 0.018 0.000 0.810 68 E CB -1.150 28.594 29.700 0.073 0.000 0.738 68 E HN 0.445 nan 8.360 nan 0.000 0.467 69 P HA -0.084 nan 4.420 nan 0.000 0.221 69 P C 1.022 178.081 177.300 -0.402 0.000 1.150 69 P CA 0.972 63.863 63.100 -0.348 0.000 0.800 69 P CB 0.152 31.454 31.700 -0.663 0.000 0.787 70 V N -5.281 114.390 119.914 -0.405 0.000 2.940 70 V HA 0.586 4.696 4.120 -0.017 0.000 0.366 70 V C 1.505 177.507 176.094 -0.153 0.000 1.353 70 V CA 0.042 62.185 62.300 -0.262 0.000 1.232 70 V CB -0.594 31.085 31.823 -0.239 0.000 1.278 70 V HN -0.080 nan 8.190 nan 0.000 0.546 71 A N 1.564 124.295 122.820 -0.149 0.000 1.883 71 A HA -0.024 4.286 4.320 -0.017 0.000 0.217 71 A C 2.455 179.908 177.584 -0.218 0.000 1.186 71 A CA 2.465 54.384 52.037 -0.196 0.000 0.624 71 A CB -0.800 18.078 19.000 -0.202 0.000 0.822 71 A HN 1.182 nan 8.150 nan 0.000 0.444 72 A N -0.679 122.056 122.820 -0.141 0.000 1.948 72 A HA -0.235 4.075 4.320 -0.017 0.000 0.220 72 A C 2.006 179.545 177.584 -0.074 0.000 1.177 72 A CA 1.977 53.954 52.037 -0.099 0.000 0.636 72 A CB -0.526 18.448 19.000 -0.045 0.000 0.815 72 A HN 0.681 nan 8.150 nan 0.000 0.449 73 E N -1.059 119.104 120.200 -0.063 0.000 2.208 73 E HA -0.128 4.213 4.350 -0.017 0.000 0.193 73 E C 1.838 178.420 176.600 -0.029 0.000 0.988 73 E CA 1.013 57.394 56.400 -0.031 0.000 0.828 73 E CB -0.199 29.491 29.700 -0.017 0.000 0.763 73 E HN 0.680 nan 8.360 nan 0.000 0.478 74 C N 0.298 119.564 119.300 -0.058 0.000 2.440 74 C HA -0.059 4.391 4.460 -0.017 0.000 0.278 74 C C 2.438 177.406 174.990 -0.035 0.000 1.295 74 C CA 0.312 59.305 59.018 -0.042 0.000 1.738 74 C CB -0.867 26.829 27.740 -0.073 0.000 1.987 74 C HN 0.449 nan 8.230 nan 0.000 0.492 75 L N 1.153 122.327 121.223 -0.082 0.000 2.056 75 L HA -0.113 4.217 4.340 -0.017 0.000 0.207 75 L C 2.897 179.777 176.870 0.016 0.000 1.078 75 L CA 1.569 56.381 54.840 -0.046 0.000 0.749 75 L CB -0.799 41.203 42.059 -0.094 0.000 0.901 75 L HN 0.312 nan 8.230 nan 0.000 0.433 76 A N 0.278 123.101 122.820 0.005 0.000 1.898 76 A HA -0.204 4.106 4.320 -0.017 0.000 0.216 76 A C 2.330 179.930 177.584 0.027 0.000 1.181 76 A CA 1.602 53.652 52.037 0.022 0.000 0.620 76 A CB -0.331 18.676 19.000 0.012 0.000 0.819 76 A HN 0.300 nan 8.150 nan 0.000 0.442 77 K N -0.907 119.505 120.400 0.020 0.000 2.097 77 K HA -0.096 4.214 4.320 -0.017 0.000 0.206 77 K C 2.059 178.669 176.600 0.015 0.000 1.049 77 K CA 1.540 57.836 56.287 0.014 0.000 0.933 77 K CB -0.244 32.268 32.500 0.021 0.000 0.717 77 K HN 0.369 nan 8.250 nan 0.000 0.442 78 M N 0.713 120.352 119.600 0.066 0.000 2.175 78 M HA -0.108 4.362 4.480 -0.017 0.000 0.264 78 M C 2.393 178.804 176.300 0.184 0.000 1.063 78 M CA 1.629 57.018 55.300 0.147 0.000 1.119 78 M CB -0.970 31.770 32.600 0.234 0.000 1.377 78 M HN 0.152 nan 8.290 nan 0.000 0.415 79 S N -0.113 115.671 115.700 0.140 0.000 2.423 79 S HA -0.075 4.385 4.470 -0.017 0.000 0.231 79 S C 2.003 176.656 174.600 0.088 0.000 1.014 79 S CA 0.719 59.009 58.200 0.149 0.000 0.965 79 S CB -0.375 62.893 63.200 0.112 0.000 0.785 79 S HN 0.463 nan 8.310 nan 0.000 0.495 80 R N 0.018 120.531 120.500 0.022 0.000 2.100 80 R HA 0.224 4.554 4.340 -0.017 0.000 0.220 80 R C 2.330 178.559 176.300 -0.118 0.000 1.091 80 R CA 0.922 57.001 56.100 -0.035 0.000 0.986 80 R CB -0.525 29.751 30.300 -0.041 0.000 0.888 80 R HN 0.423 nan 8.270 nan 0.000 0.444 81 L N -0.001 121.105 121.223 -0.195 0.000 2.083 81 L HA -0.069 4.261 4.340 -0.017 0.000 0.209 81 L C 1.036 177.544 176.870 -0.602 0.000 1.083 81 L CA 1.851 56.418 54.840 -0.455 0.000 0.752 81 L CB -0.149 41.523 42.059 -0.645 0.000 0.899 81 L HN -0.005 nan 8.230 nan 0.000 0.433 82 F N -0.285 119.637 119.950 -0.048 0.000 2.641 82 F HA 0.249 4.765 4.527 -0.017 0.000 0.302 82 F C 0.802 176.611 175.800 0.014 0.000 1.098 82 F CA -0.334 57.659 58.000 -0.012 0.000 1.318 82 F CB -0.592 38.450 39.000 0.071 0.000 1.035 82 F HN 0.083 nan 8.300 nan 0.000 0.551 83 D N 0.947 121.396 120.400 0.081 0.000 2.701 83 D HA -0.228 4.402 4.640 -0.017 0.000 0.235 83 D C 1.098 177.463 176.300 0.109 0.000 1.155 83 D CA 0.411 54.435 54.000 0.041 0.000 0.649 83 D CB -0.980 39.788 40.800 -0.053 0.000 1.050 83 D HN 0.349 nan 8.370 nan 0.000 0.425 84 L N -0.388 120.953 121.223 0.197 0.000 2.187 84 L HA -0.239 4.091 4.340 -0.017 0.000 0.213 84 L C 2.629 179.604 176.870 0.175 0.000 1.100 84 L CA 1.663 56.654 54.840 0.252 0.000 0.765 84 L CB -0.536 41.686 42.059 0.271 0.000 0.904 84 L HN 0.349 nan 8.230 nan 0.000 0.437 85 Q N -0.062 119.803 119.800 0.109 0.000 2.224 85 Q HA -0.108 4.222 4.340 -0.017 0.000 0.203 85 Q C 1.336 177.355 176.000 0.033 0.000 0.970 85 Q CA 0.637 56.485 55.803 0.074 0.000 0.865 85 Q CB -1.154 27.621 28.738 0.062 0.000 0.922 85 Q HN 0.389 nan 8.270 nan 0.000 0.445 86 C N 2.881 122.181 119.300 -0.001 0.000 2.419 86 C HA 0.050 4.500 4.460 -0.017 0.000 0.398 86 C C 0.187 175.091 174.990 -0.144 0.000 1.498 86 C CA -0.189 58.764 59.018 -0.107 0.000 1.494 86 C CB -1.304 26.330 27.740 -0.177 0.000 2.485 86 C HN 0.582 nan 8.230 nan 0.000 0.608 87 N N 7.057 125.633 118.700 -0.207 0.000 2.678 87 N HA 0.273 5.003 4.740 -0.017 0.000 0.231 87 N C -1.571 173.762 175.510 -0.294 0.000 1.038 87 N CA -1.670 51.270 53.050 -0.183 0.000 0.932 87 N CB 1.289 39.697 38.487 -0.133 0.000 1.176 87 N HN 0.458 nan 8.380 nan 0.000 0.511 88 P HA -0.186 nan 4.420 nan 0.000 0.217 88 P C 0.965 178.103 177.300 -0.271 0.000 1.151 88 P CA 1.507 64.412 63.100 -0.325 0.000 0.849 88 P CB 0.408 31.963 31.700 -0.243 0.000 0.787 89 Q N -1.007 118.682 119.800 -0.185 0.000 2.084 89 Q HA -0.143 4.187 4.340 -0.017 0.000 0.202 89 Q C 2.211 178.118 176.000 -0.155 0.000 0.978 89 Q CA 1.231 56.952 55.803 -0.136 0.000 0.844 89 Q CB -0.590 28.099 28.738 -0.082 0.000 0.898 89 Q HN 0.310 nan 8.270 nan 0.000 0.426 90 I N -0.081 120.372 120.570 -0.195 0.000 2.133 90 I HA -0.258 3.902 4.170 -0.017 0.000 0.238 90 I C 2.267 178.189 176.117 -0.325 0.000 1.074 90 I CA 0.916 62.104 61.300 -0.187 0.000 1.342 90 I CB -0.398 37.493 38.000 -0.180 0.000 1.053 90 I HN 0.047 nan 8.210 nan 0.000 0.404 91 V N 1.439 120.957 119.914 -0.660 0.000 2.233 91 V HA -0.313 3.797 4.120 -0.017 0.000 0.247 91 V C 2.229 178.076 176.094 -0.412 0.000 1.050 91 V CA 2.142 63.911 62.300 -0.886 0.000 1.010 91 V CB -0.952 30.153 31.823 -1.197 0.000 0.637 91 V HN 0.447 nan 8.190 nan 0.000 0.444 92 N N 0.786 119.281 118.700 -0.342 0.000 2.043 92 N HA -0.144 4.586 4.740 -0.017 0.000 0.193 92 N C 1.941 177.381 175.510 -0.117 0.000 1.037 92 N CA 1.819 54.741 53.050 -0.214 0.000 0.851 92 N CB -0.991 37.372 38.487 -0.206 0.000 1.027 92 N HN 0.525 nan 8.380 nan 0.000 0.422 93 G N 0.987 109.728 108.800 -0.099 0.000 2.631 93 G HA2 -0.296 3.654 3.960 -0.017 0.000 0.219 93 G HA3 -0.296 3.654 3.960 -0.017 0.000 0.219 93 G C 1.670 176.582 174.900 0.021 0.000 1.214 93 G CA 1.963 47.042 45.100 -0.034 0.000 0.785 93 G HN 0.494 nan 8.290 nan 0.000 0.596 94 A N 0.210 123.067 122.820 0.063 0.000 1.908 94 A HA 0.099 4.409 4.320 -0.017 0.000 0.218 94 A C 2.464 180.157 177.584 0.181 0.000 1.181 94 A CA 1.431 53.569 52.037 0.168 0.000 0.627 94 A CB -0.417 18.792 19.000 0.348 0.000 0.818 94 A HN 0.377 nan 8.150 nan 0.000 0.445 95 L N -1.419 119.877 121.223 0.121 0.000 2.275 95 L HA 0.044 4.374 4.340 -0.017 0.000 0.215 95 L C 1.907 178.824 176.870 0.078 0.000 1.119 95 L CA 0.505 55.410 54.840 0.108 0.000 0.790 95 L CB -0.940 41.097 42.059 -0.035 0.000 0.919 95 L HN 0.706 nan 8.230 nan 0.000 0.443 96 G N -0.041 108.782 108.800 0.038 0.000 2.574 96 G HA2 -0.376 3.574 3.960 -0.017 0.000 0.286 96 G HA3 -0.376 3.574 3.960 -0.017 0.000 0.286 96 G C 0.925 175.818 174.900 -0.011 0.000 1.212 96 G CA 0.359 45.480 45.100 0.034 0.000 0.979 96 G HN 0.126 nan 8.290 nan 0.000 0.557 97 R N -0.784 119.738 120.500 0.036 0.000 2.122 97 R HA -0.152 4.178 4.340 -0.017 0.000 0.236 97 R C 2.722 178.994 176.300 -0.046 0.000 1.129 97 R CA 2.129 58.243 56.100 0.024 0.000 0.925 97 R CB -1.276 29.083 30.300 0.098 0.000 0.850 97 R HN 0.581 nan 8.270 nan 0.000 0.431 98 L N 0.105 121.317 121.223 -0.019 0.000 2.077 98 L HA -0.227 4.103 4.340 -0.017 0.000 0.231 98 L C 1.806 178.350 176.870 -0.543 0.000 1.100 98 L CA 2.506 57.237 54.840 -0.181 0.000 0.819 98 L CB -1.208 40.673 42.059 -0.297 0.000 0.913 98 L HN 0.458 nan 8.230 nan 0.000 0.446 99 G N -3.021 105.368 108.800 -0.686 0.000 3.523 99 G HA2 0.376 4.326 3.960 -0.017 0.000 0.270 99 G HA3 0.376 4.326 3.960 -0.017 0.000 0.270 99 G C 1.211 175.835 174.900 -0.461 0.000 1.134 99 G CA 0.422 44.867 45.100 -1.092 0.000 0.825 99 G HN 0.637 nan 8.290 nan 0.000 0.534 100 A N 0.613 123.265 122.820 -0.280 0.000 1.929 100 A HA 0.403 4.713 4.320 -0.017 0.000 0.216 100 A C 2.593 180.107 177.584 -0.115 0.000 1.176 100 A CA 1.800 53.747 52.037 -0.151 0.000 0.628 100 A CB -0.241 18.707 19.000 -0.085 0.000 0.816 100 A HN 0.595 nan 8.150 nan 0.000 0.444 101 A N -1.286 121.469 122.820 -0.108 0.000 1.975 101 A HA 0.130 4.440 4.320 -0.017 0.000 0.215 101 A C 1.791 179.336 177.584 -0.066 0.000 1.170 101 A CA 0.971 52.973 52.037 -0.059 0.000 0.656 101 A CB -0.080 18.909 19.000 -0.020 0.000 0.821 101 A HN 0.339 nan 8.150 nan 0.000 0.449 102 R N 0.136 120.575 120.500 -0.101 0.000 2.835 102 R HA 0.189 4.519 4.340 -0.017 0.000 0.290 102 R C -2.124 174.094 176.300 -0.137 0.000 1.410 102 R CA -1.339 54.694 56.100 -0.113 0.000 1.590 102 R CB 0.749 30.971 30.300 -0.130 0.000 1.288 102 R HN 0.230 nan 8.270 nan 0.000 0.637 103 P HA -0.092 nan 4.420 nan 0.000 0.229 103 P C 0.709 177.867 177.300 -0.237 0.000 1.150 103 P CA 1.072 64.069 63.100 -0.171 0.000 0.765 103 P CB 0.281 31.895 31.700 -0.143 0.000 0.783 104 G N -0.357 108.282 108.800 -0.269 0.000 3.233 104 G HA2 0.092 4.042 3.960 -0.017 0.000 0.234 104 G HA3 0.092 4.042 3.960 -0.017 0.000 0.234 104 G C 0.424 174.975 174.900 -0.582 0.000 1.137 104 G CA -0.193 44.684 45.100 -0.373 0.000 0.763 104 G HN 0.158 nan 8.290 nan 0.000 0.549 105 L N 1.395 122.261 121.223 -0.594 0.000 2.514 105 L HA 0.313 4.643 4.340 -0.017 0.000 0.280 105 L C -0.221 176.199 176.870 -0.751 0.000 1.223 105 L CA 0.778 55.091 54.840 -0.878 0.000 0.864 105 L CB 0.445 41.937 42.059 -0.945 0.000 1.118 105 L HN 0.107 nan 8.230 nan 0.000 0.494 106 R N 3.992 124.070 120.500 -0.703 0.000 2.855 106 R HA 0.447 4.777 4.340 -0.017 0.000 0.266 106 R C -1.051 175.116 176.300 -0.222 0.000 1.034 106 R CA -0.950 54.905 56.100 -0.408 0.000 0.944 106 R CB 1.426 31.370 30.300 -0.594 0.000 1.219 106 R HN 0.644 nan 8.270 nan 0.000 0.474 107 L N 3.891 125.009 121.223 -0.175 0.000 2.270 107 L HA 0.367 4.697 4.340 -0.017 0.000 0.286 107 L C -2.088 174.611 176.870 -0.286 0.000 1.059 107 L CA -1.751 52.922 54.840 -0.280 0.000 0.839 107 L CB 1.315 43.145 42.059 -0.381 0.000 1.221 107 L HN 0.153 nan 8.230 nan 0.000 0.431 108 P HA 0.075 nan 4.420 nan 0.000 0.264 108 P C 0.161 177.244 177.300 -0.361 0.000 1.229 108 P CA 0.086 62.915 63.100 -0.451 0.000 0.780 108 P CB 0.918 32.117 31.700 -0.833 0.000 0.808 109 G N 2.504 111.104 108.800 -0.334 0.000 2.783 109 G HA2 0.482 4.432 3.960 -0.017 0.000 0.182 109 G HA3 0.482 4.432 3.960 -0.017 0.000 0.182 109 G C -0.306 174.423 174.900 -0.284 0.000 1.516 109 G CA -0.122 44.804 45.100 -0.291 0.000 1.079 109 G HN 0.660 nan 8.290 nan 0.000 0.573 110 C N -3.737 115.417 119.300 -0.243 0.000 3.332 110 C HA 0.696 5.146 4.460 -0.017 0.000 0.329 110 C C 0.686 175.584 174.990 -0.155 0.000 1.434 110 C CA -0.238 58.659 59.018 -0.203 0.000 1.314 110 C CB 1.197 28.822 27.740 -0.192 0.000 1.664 110 C HN 0.840 nan 8.230 nan 0.000 0.457 111 V N 0.590 120.440 119.914 -0.107 0.000 3.528 111 V HA 0.359 4.469 4.120 -0.017 0.000 0.294 111 V C -0.304 175.784 176.094 -0.010 0.000 1.404 111 V CA 1.386 63.657 62.300 -0.048 0.000 1.065 111 V CB -0.841 30.977 31.823 -0.007 0.000 0.904 111 V HN 1.019 nan 8.190 nan 0.000 0.435 112 D N -1.240 119.145 120.400 -0.025 0.000 2.614 112 D HA 0.478 5.108 4.640 -0.017 0.000 0.203 112 D C 0.732 177.058 176.300 0.044 0.000 1.312 112 D CA 0.399 54.421 54.000 0.036 0.000 0.889 112 D CB 1.461 42.300 40.800 0.066 0.000 1.615 112 D HN 0.065 nan 8.370 nan 0.000 0.567 113 A N 3.380 126.267 122.820 0.112 0.000 1.884 113 A HA -0.167 4.143 4.320 -0.017 0.000 0.219 113 A C 1.945 179.705 177.584 0.295 0.000 1.197 113 A CA 1.633 53.779 52.037 0.180 0.000 0.637 113 A CB -0.832 18.345 19.000 0.293 0.000 0.827 113 A HN 0.639 nan 8.150 nan 0.000 0.450 114 F N 0.706 120.732 119.950 0.126 0.000 2.011 114 F HA -0.237 4.279 4.527 -0.018 0.000 0.296 114 F C 2.253 178.076 175.800 0.039 0.000 1.144 114 F CA 2.399 60.456 58.000 0.094 0.000 1.185 114 F CB -0.981 38.084 39.000 0.107 0.000 0.961 114 F HN 0.498 nan 8.300 nan 0.000 0.485 115 E N -0.380 119.686 120.200 -0.223 0.000 2.136 115 E HA -0.424 3.916 4.350 -0.017 0.000 0.208 115 E C 2.255 178.559 176.600 -0.493 0.000 1.035 115 E CA 1.989 57.964 56.400 -0.709 0.000 0.838 115 E CB -0.425 28.728 29.700 -0.912 0.000 0.748 115 E HN 0.498 nan 8.360 nan 0.000 0.459 116 Q N -0.004 119.653 119.800 -0.239 0.000 2.096 116 Q HA -0.110 4.220 4.340 -0.017 0.000 0.204 116 Q C 2.015 178.012 176.000 -0.005 0.000 0.982 116 Q CA 2.132 57.865 55.803 -0.116 0.000 0.850 116 Q CB -1.022 27.657 28.738 -0.100 0.000 0.901 116 Q HN 0.408 nan 8.270 nan 0.000 0.422 117 G N -0.506 108.312 108.800 0.030 0.000 2.446 117 G HA2 -0.240 3.710 3.960 -0.017 0.000 0.217 117 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.217 117 G C 1.529 176.334 174.900 -0.158 0.000 1.168 117 G CA 1.139 46.128 45.100 -0.186 0.000 0.771 117 G HN 0.315 nan 8.290 nan 0.000 0.551 118 V N 0.954 120.721 119.914 -0.246 0.000 2.252 118 V HA -0.270 3.840 4.120 -0.017 0.000 0.249 118 V C 3.007 179.101 176.094 -0.001 0.000 1.056 118 V CA 2.333 64.550 62.300 -0.138 0.000 1.022 118 V CB -0.496 31.273 31.823 -0.091 0.000 0.641 118 V HN 0.360 nan 8.190 nan 0.000 0.445 119 R N -0.108 120.387 120.500 -0.008 0.000 2.091 119 R HA -0.170 4.160 4.340 -0.017 0.000 0.238 119 R C 2.425 178.827 176.300 0.170 0.000 1.136 119 R CA 1.571 57.716 56.100 0.074 0.000 0.959 119 R CB -0.733 29.588 30.300 0.035 0.000 0.856 119 R HN 0.561 nan 8.270 nan 0.000 0.437 120 A N 1.333 124.274 122.820 0.202 0.000 1.902 120 A HA -0.147 4.163 4.320 -0.017 0.000 0.217 120 A C 2.181 179.953 177.584 0.313 0.000 1.181 120 A CA 1.243 53.500 52.037 0.366 0.000 0.623 120 A CB -0.439 18.739 19.000 0.297 0.000 0.818 120 A HN 0.176 nan 8.150 nan 0.000 0.443 121 I N -0.527 120.141 120.570 0.163 0.000 2.133 121 I HA -0.214 3.947 4.170 -0.017 0.000 0.238 121 I C 2.311 178.493 176.117 0.109 0.000 1.074 121 I CA 1.072 62.450 61.300 0.130 0.000 1.342 121 I CB -0.401 37.639 38.000 0.067 0.000 1.053 121 I HN 0.253 nan 8.210 nan 0.000 0.404 122 L N 0.645 121.922 121.223 0.090 0.000 2.187 122 L HA -0.150 4.180 4.340 -0.017 0.000 0.213 122 L C 2.279 179.182 176.870 0.054 0.000 1.100 122 L CA 1.269 56.148 54.840 0.067 0.000 0.765 122 L CB -0.916 41.187 42.059 0.073 0.000 0.904 122 L HN 0.361 nan 8.230 nan 0.000 0.437 123 G N -0.967 107.890 108.800 0.096 0.000 3.026 123 G HA2 -0.029 3.921 3.960 -0.017 0.000 0.208 123 G HA3 -0.029 3.921 3.960 -0.017 0.000 0.208 123 G C 0.557 175.442 174.900 -0.025 0.000 1.169 123 G CA -0.310 44.827 45.100 0.061 0.000 0.788 123 G HN 0.334 nan 8.290 nan 0.000 0.533 124 Q N -0.533 119.247 119.800 -0.033 0.000 2.332 124 Q HA 0.384 4.714 4.340 -0.017 0.000 0.263 124 Q C 0.838 176.718 176.000 -0.200 0.000 0.979 124 Q CA -0.502 55.191 55.803 -0.184 0.000 0.885 124 Q CB 1.303 29.993 28.738 -0.081 0.000 1.218 124 Q HN 0.061 nan 8.270 nan 0.000 0.405 125 L N 1.513 122.556 121.223 -0.300 0.000 5.394 125 L HA -0.285 4.045 4.340 -0.017 0.000 0.428 125 L C -0.057 176.696 176.870 -0.194 0.000 0.929 125 L CA 1.980 56.679 54.840 -0.235 0.000 1.462 125 L CB -1.736 40.224 42.059 -0.165 0.000 1.520 125 L HN 0.553 nan 8.230 nan 0.000 0.636 126 V N -2.522 117.293 119.914 -0.164 0.000 3.211 126 V HA 0.858 4.968 4.120 -0.017 0.000 0.319 126 V C 0.864 176.872 176.094 -0.143 0.000 1.096 126 V CA -0.154 62.066 62.300 -0.134 0.000 1.029 126 V CB 1.523 33.291 31.823 -0.092 0.000 1.137 126 V HN 0.617 nan 8.190 nan 0.000 0.453 127 S N 0.255 115.879 115.700 -0.126 0.000 2.617 127 S HA 0.301 4.761 4.470 -0.017 0.000 0.269 127 S C 0.978 175.507 174.600 -0.119 0.000 1.292 127 S CA 0.053 58.175 58.200 -0.131 0.000 1.010 127 S CB 1.240 64.369 63.200 -0.118 0.000 0.944 127 S HN 0.961 nan 8.310 nan 0.000 0.536 128 V N 2.102 121.931 119.914 -0.141 0.000 2.370 128 V HA -0.255 3.855 4.120 -0.017 0.000 0.252 128 V C 2.944 178.975 176.094 -0.105 0.000 1.068 128 V CA 2.517 64.732 62.300 -0.143 0.000 1.061 128 V CB -1.867 29.833 31.823 -0.205 0.000 0.656 128 V HN 1.013 nan 8.190 nan 0.000 0.455 129 A N -0.826 121.935 122.820 -0.098 0.000 1.858 129 A HA -0.226 4.084 4.320 -0.017 0.000 0.216 129 A C 2.243 179.794 177.584 -0.056 0.000 1.190 129 A CA 2.098 54.091 52.037 -0.074 0.000 0.617 129 A CB -0.505 18.453 19.000 -0.071 0.000 0.827 129 A HN 0.384 nan 8.150 nan 0.000 0.443 130 M N -0.308 119.257 119.600 -0.060 0.000 2.082 130 M HA -0.223 4.247 4.480 -0.017 0.000 0.258 130 M C 2.572 178.854 176.300 -0.031 0.000 1.071 130 M CA 1.897 57.169 55.300 -0.047 0.000 1.103 130 M CB -1.602 30.964 32.600 -0.057 0.000 1.307 130 M HN 0.503 nan 8.290 nan 0.000 0.409 131 A N 0.078 122.878 122.820 -0.033 0.000 1.903 131 A HA -0.156 4.154 4.320 -0.017 0.000 0.219 131 A C 2.416 180.006 177.584 0.011 0.000 1.191 131 A CA 2.865 54.898 52.037 -0.006 0.000 0.638 131 A CB -1.144 17.852 19.000 -0.006 0.000 0.823 131 A HN 0.554 nan 8.150 nan 0.000 0.451 132 A N 0.806 123.623 122.820 -0.006 0.000 1.851 132 A HA -0.226 4.084 4.320 -0.017 0.000 0.216 132 A C 2.122 179.713 177.584 0.012 0.000 1.195 132 A CA 2.397 54.437 52.037 0.006 0.000 0.622 132 A CB -0.624 18.366 19.000 -0.017 0.000 0.831 132 A HN 0.756 nan 8.150 nan 0.000 0.444 133 K N -0.980 119.417 120.400 -0.004 0.000 2.148 133 K HA -0.043 4.267 4.320 -0.017 0.000 0.204 133 K C 1.800 178.403 176.600 0.005 0.000 1.050 133 K CA 1.371 57.656 56.287 -0.004 0.000 0.942 133 K CB -0.491 31.999 32.500 -0.015 0.000 0.724 133 K HN 0.240 nan 8.250 nan 0.000 0.446 134 L N 2.438 123.666 121.223 0.008 0.000 1.955 134 L HA -0.165 4.165 4.340 -0.017 0.000 0.213 134 L C 2.146 179.037 176.870 0.037 0.000 1.072 134 L CA 2.223 57.073 54.840 0.017 0.000 0.755 134 L CB -1.036 41.032 42.059 0.016 0.000 0.888 134 L HN 0.325 nan 8.230 nan 0.000 0.432 135 T N -0.131 114.459 114.554 0.059 0.000 2.665 135 T HA -0.268 4.072 4.350 -0.017 0.000 0.268 135 T C 1.887 176.633 174.700 0.077 0.000 1.035 135 T CA 1.567 63.727 62.100 0.101 0.000 1.151 135 T CB -0.697 68.264 68.868 0.155 0.000 0.862 135 T HN 0.527 nan 8.240 nan 0.000 0.438 136 A N 1.915 124.769 122.820 0.056 0.000 1.892 136 A HA -0.240 4.070 4.320 -0.017 0.000 0.218 136 A C 2.371 179.957 177.584 0.004 0.000 1.188 136 A CA 2.032 54.088 52.037 0.031 0.000 0.631 136 A CB -0.642 18.366 19.000 0.013 0.000 0.822 136 A HN 0.495 nan 8.150 nan 0.000 0.447 137 R N -0.845 119.656 120.500 0.001 0.000 2.105 137 R HA -0.087 4.243 4.340 -0.017 0.000 0.239 137 R C 1.999 178.289 176.300 -0.017 0.000 1.135 137 R CA 1.436 57.528 56.100 -0.014 0.000 0.967 137 R CB -0.612 29.684 30.300 -0.006 0.000 0.861 137 R HN 0.415 nan 8.270 nan 0.000 0.442 138 V N 0.948 120.870 119.914 0.013 0.000 2.343 138 V HA -0.240 3.870 4.120 -0.017 0.000 0.247 138 V C 2.435 178.516 176.094 -0.022 0.000 1.051 138 V CA 1.986 64.315 62.300 0.048 0.000 1.036 138 V CB -0.743 31.104 31.823 0.039 0.000 0.654 138 V HN 0.421 nan 8.190 nan 0.000 0.451 139 A N -1.024 121.738 122.820 -0.097 0.000 1.877 139 A HA -0.278 4.032 4.320 -0.017 0.000 0.216 139 A C 2.246 179.780 177.584 -0.082 0.000 1.186 139 A CA 1.862 53.809 52.037 -0.150 0.000 0.620 139 A CB -0.582 18.368 19.000 -0.083 0.000 0.822 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 Q N -1.179 118.581 119.800 -0.066 0.000 2.291 140 Q HA -0.147 4.183 4.340 -0.017 0.000 0.206 140 Q C 1.780 177.707 176.000 -0.123 0.000 0.976 140 Q CA 1.300 57.060 55.803 -0.071 0.000 0.875 140 Q CB -0.068 28.633 28.738 -0.061 0.000 0.927 140 Q HN 0.561 nan 8.270 nan 0.000 0.450 141 L N -1.068 120.038 121.223 -0.195 0.000 2.189 141 L HA -0.015 4.315 4.340 -0.017 0.000 0.199 141 L C 0.841 177.414 176.870 -0.496 0.000 1.074 141 L CA 1.660 56.256 54.840 -0.406 0.000 0.783 141 L CB -0.397 41.291 42.059 -0.619 0.000 0.955 141 L HN 0.110 nan 8.230 nan 0.000 0.460 142 Y N -0.066 120.197 120.300 -0.062 0.000 2.524 142 Y HA 0.519 5.059 4.550 -0.016 0.000 0.266 142 Y C 1.336 177.202 175.900 -0.057 0.000 1.180 142 Y CA -0.256 57.813 58.100 -0.051 0.000 1.244 142 Y CB -0.583 37.846 38.460 -0.050 0.000 1.125 142 Y HN 0.142 nan 8.280 nan 0.000 0.524 143 G N 0.166 108.977 108.800 0.019 0.000 2.588 143 G HA2 0.336 4.286 3.960 -0.017 0.000 0.281 143 G HA3 0.336 4.286 3.960 -0.017 0.000 0.281 143 G C -0.883 174.041 174.900 0.041 0.000 1.236 143 G CA -0.366 44.745 45.100 0.017 0.000 0.969 143 G HN 0.122 nan 8.290 nan 0.000 0.504 144 E N -0.437 119.801 120.200 0.064 0.000 2.346 144 E HA 0.232 4.572 4.350 -0.017 0.000 0.239 144 E C 0.391 177.040 176.600 0.081 0.000 0.943 144 E CA -0.640 55.801 56.400 0.067 0.000 0.751 144 E CB 0.241 29.987 29.700 0.078 0.000 1.241 144 E HN 0.474 nan 8.360 nan 0.000 0.423 145 R N 3.946 124.486 120.500 0.066 0.000 2.585 145 R HA 0.066 4.396 4.340 -0.017 0.000 0.275 145 R C -0.541 175.817 176.300 0.097 0.000 1.018 145 R CA -0.089 56.061 56.100 0.084 0.000 1.072 145 R CB 0.368 30.702 30.300 0.056 0.000 0.953 145 R HN 0.480 nan 8.270 nan 0.000 0.419 146 L N 4.568 125.876 121.223 0.140 0.000 2.331 146 L HA 0.055 4.385 4.340 -0.017 0.000 0.278 146 L C 0.892 177.822 176.870 0.100 0.000 1.106 146 L CA -0.411 54.516 54.840 0.145 0.000 0.824 146 L CB 1.267 43.465 42.059 0.232 0.000 1.142 146 L HN 0.783 nan 8.230 nan 0.000 0.443 147 D N 1.307 121.737 120.400 0.050 0.000 2.103 147 D HA -0.160 4.470 4.640 -0.017 0.000 0.199 147 D C 1.510 177.759 176.300 -0.086 0.000 0.978 147 D CA 1.565 55.561 54.000 -0.006 0.000 0.829 147 D CB -0.027 40.764 40.800 -0.015 0.000 0.981 147 D HN 0.715 nan 8.370 nan 0.000 0.464 148 D N -0.319 119.994 120.400 -0.145 0.000 2.182 148 D HA -0.187 4.443 4.640 -0.017 0.000 0.201 148 D C 0.096 175.822 176.300 -0.957 0.000 0.986 148 D CA 0.893 54.587 54.000 -0.510 0.000 0.847 148 D CB -0.427 40.101 40.800 -0.453 0.000 0.942 148 D HN 0.238 nan 8.370 nan 0.000 0.467 149 F N -0.327 119.667 119.950 0.074 0.000 2.872 149 F HA 0.297 4.815 4.527 -0.016 0.000 0.365 149 F C -1.839 174.052 175.800 0.153 0.000 1.296 149 F CA -2.148 55.921 58.000 0.115 0.000 1.199 149 F CB 1.576 40.650 39.000 0.123 0.000 1.687 149 F HN -0.229 nan 8.300 nan 0.000 0.604 150 P HA -0.255 nan 4.420 nan 0.000 0.219 150 P C 0.795 178.171 177.300 0.127 0.000 1.145 150 P CA 1.704 64.879 63.100 0.125 0.000 0.813 150 P CB 0.293 32.029 31.700 0.060 0.000 0.771 151 E N -1.533 118.758 120.200 0.153 0.000 2.511 151 E HA -0.080 4.260 4.350 -0.017 0.000 0.196 151 E C 0.035 176.584 176.600 -0.086 0.000 1.066 151 E CA 0.259 56.673 56.400 0.024 0.000 0.871 151 E CB -0.553 29.138 29.700 -0.015 0.000 0.863 151 E HN 0.364 nan 8.360 nan 0.000 0.520 152 Y N 0.676 121.036 120.300 0.100 0.000 2.377 152 Y HA 0.493 5.033 4.550 -0.017 0.000 0.339 152 Y C 0.005 175.958 175.900 0.089 0.000 1.011 152 Y CA -0.994 57.160 58.100 0.092 0.000 1.093 152 Y CB 1.821 40.346 38.460 0.109 0.000 1.201 152 Y HN -0.058 nan 8.280 nan 0.000 0.455 153 I N 3.092 123.805 120.570 0.239 0.000 2.499 153 I HA 0.438 4.598 4.170 -0.017 0.000 0.288 153 I C -1.088 175.145 176.117 0.193 0.000 1.048 153 I CA -0.625 60.777 61.300 0.171 0.000 1.062 153 I CB 0.667 38.719 38.000 0.087 0.000 1.238 153 I HN 0.599 nan 8.210 nan 0.000 0.426 154 C N 6.884 126.293 119.300 0.181 0.000 2.633 154 C HA 0.106 4.556 4.460 -0.017 0.000 0.415 154 C C 0.490 175.606 174.990 0.209 0.000 1.393 154 C CA -0.251 58.889 59.018 0.203 0.000 1.700 154 C CB -1.126 26.718 27.740 0.174 0.000 2.541 154 C HN 0.647 nan 8.230 nan 0.000 0.603 155 F N 7.077 127.106 119.950 0.132 0.000 2.623 155 F HA 0.129 4.646 4.527 -0.015 0.000 0.386 155 F C -1.121 174.773 175.800 0.158 0.000 1.068 155 F CA -0.991 57.087 58.000 0.130 0.000 1.265 155 F CB 0.296 39.366 39.000 0.117 0.000 1.026 155 F HN 0.502 nan 8.300 nan 0.000 0.568 156 P HA -0.030 nan 4.420 nan 0.000 0.264 156 P C -0.493 176.959 177.300 0.254 0.000 1.183 156 P CA -0.079 63.007 63.100 -0.022 0.000 0.763 156 P CB 0.276 31.910 31.700 -0.111 0.000 0.807 157 T N 0.536 115.220 114.554 0.217 0.000 2.882 157 T HA 0.243 4.583 4.350 -0.017 0.000 0.287 157 T C -1.824 172.952 174.700 0.126 0.000 1.014 157 T CA -1.735 60.487 62.100 0.203 0.000 1.049 157 T CB 0.361 69.287 68.868 0.096 0.000 1.001 157 T HN 0.131 nan 8.240 nan 0.000 0.525 158 P HA -0.201 nan 4.420 nan 0.000 0.214 158 P C 2.068 179.281 177.300 -0.144 0.000 1.163 158 P CA 1.257 64.100 63.100 -0.428 0.000 0.889 158 P CB -0.042 31.237 31.700 -0.702 0.000 0.790 159 Q N -0.289 119.450 119.800 -0.102 0.000 2.152 159 Q HA -0.240 4.090 4.340 -0.017 0.000 0.206 159 Q C 2.134 178.121 176.000 -0.022 0.000 0.985 159 Q CA 1.669 57.440 55.803 -0.053 0.000 0.863 159 Q CB -1.105 27.614 28.738 -0.031 0.000 0.904 159 Q HN 0.170 nan 8.270 nan 0.000 0.422 160 R N 1.013 121.516 120.500 0.005 0.000 2.062 160 R HA 0.079 4.409 4.340 -0.017 0.000 0.231 160 R C 2.447 178.712 176.300 -0.059 0.000 1.136 160 R CA 1.122 57.237 56.100 0.025 0.000 0.948 160 R CB -0.599 29.752 30.300 0.084 0.000 0.845 160 R HN 0.331 nan 8.270 nan 0.000 0.430 161 L N -0.191 120.991 121.223 -0.068 0.000 2.217 161 L HA 0.001 4.331 4.340 -0.017 0.000 0.211 161 L C 2.234 179.038 176.870 -0.110 0.000 1.107 161 L CA 0.986 55.721 54.840 -0.175 0.000 0.783 161 L CB -0.470 41.597 42.059 0.015 0.000 0.919 161 L HN 0.325 nan 8.230 nan 0.000 0.442 162 A N 0.087 122.877 122.820 -0.049 0.000 1.933 162 A HA -0.068 4.242 4.320 -0.017 0.000 0.218 162 A C 1.984 179.541 177.584 -0.045 0.000 1.175 162 A CA 1.514 53.527 52.037 -0.039 0.000 0.628 162 A CB -0.393 18.578 19.000 -0.048 0.000 0.814 162 A HN 0.354 nan 8.150 nan 0.000 0.444 163 A N -0.842 121.947 122.820 -0.051 0.000 2.640 163 A HA 0.663 4.973 4.320 -0.017 0.000 0.282 163 A C 0.722 178.286 177.584 -0.033 0.000 1.357 163 A CA 0.423 52.443 52.037 -0.028 0.000 0.946 163 A CB -0.981 18.016 19.000 -0.004 0.000 1.065 163 A HN 0.831 nan 8.150 nan 0.000 0.541 164 A N 0.008 122.766 122.820 -0.105 0.000 2.312 164 A HA 0.549 4.859 4.320 -0.017 0.000 0.328 164 A C -0.415 177.157 177.584 -0.020 0.000 1.158 164 A CA -0.490 51.481 52.037 -0.110 0.000 0.821 164 A CB 0.410 19.091 19.000 -0.532 0.000 1.170 164 A HN 0.378 nan 8.150 nan 0.000 0.490 165 D N 2.618 123.054 120.400 0.060 0.000 2.339 165 D HA 0.235 4.865 4.640 -0.017 0.000 0.256 165 D C -1.210 175.119 176.300 0.049 0.000 1.214 165 D CA -1.578 52.452 54.000 0.051 0.000 0.877 165 D CB 0.862 41.701 40.800 0.066 0.000 1.111 165 D HN 0.189 nan 8.370 nan 0.000 0.478 166 P HA -0.230 nan 4.420 nan 0.000 0.221 166 P C 0.944 178.266 177.300 0.037 0.000 1.141 166 P CA 0.956 64.072 63.100 0.025 0.000 0.794 166 P CB 0.408 32.119 31.700 0.019 0.000 0.764 167 Q N -0.152 119.672 119.800 0.041 0.000 2.302 167 Q HA 0.141 4.471 4.340 -0.017 0.000 0.202 167 Q C 2.206 178.236 176.000 0.051 0.000 0.936 167 Q CA 1.084 56.909 55.803 0.037 0.000 0.886 167 Q CB -0.913 27.842 28.738 0.029 0.000 0.986 167 Q HN 0.143 nan 8.270 nan 0.000 0.487 168 A N -0.004 122.863 122.820 0.078 0.000 1.898 168 A HA -0.114 4.196 4.320 -0.017 0.000 0.216 168 A C 1.922 179.573 177.584 0.111 0.000 1.181 168 A CA 1.196 53.294 52.037 0.100 0.000 0.620 168 A CB -0.615 18.487 19.000 0.170 0.000 0.819 168 A HN 0.417 nan 8.150 nan 0.000 0.442 169 L N -0.687 120.616 121.223 0.132 0.000 2.072 169 L HA -0.135 4.195 4.340 -0.017 0.000 0.205 169 L C 2.606 179.515 176.870 0.065 0.000 1.079 169 L CA 1.352 56.262 54.840 0.117 0.000 0.752 169 L CB -0.378 41.736 42.059 0.092 0.000 0.906 169 L HN 0.250 nan 8.230 nan 0.000 0.436 170 K N 0.828 121.257 120.400 0.048 0.000 2.113 170 K HA -0.216 4.094 4.320 -0.017 0.000 0.208 170 K C 2.015 178.629 176.600 0.024 0.000 1.047 170 K CA 1.802 58.107 56.287 0.030 0.000 0.928 170 K CB -0.222 32.292 32.500 0.024 0.000 0.716 170 K HN 0.306 nan 8.250 nan 0.000 0.446 171 A N 1.483 124.320 122.820 0.028 0.000 1.877 171 A HA -0.122 4.188 4.320 -0.017 0.000 0.216 171 A C 2.334 179.926 177.584 0.014 0.000 1.186 171 A CA 1.444 53.492 52.037 0.017 0.000 0.620 171 A CB -0.697 18.312 19.000 0.016 0.000 0.822 171 A HN 0.347 nan 8.150 nan 0.000 0.443 172 L N -1.364 119.873 121.223 0.024 0.000 2.270 172 L HA -0.112 4.218 4.340 -0.017 0.000 0.217 172 L C 1.463 178.339 176.870 0.011 0.000 1.107 172 L CA 0.987 55.837 54.840 0.017 0.000 0.772 172 L CB -0.782 41.299 42.059 0.037 0.000 0.902 172 L HN 0.699 nan 8.230 nan 0.000 0.439 173 G N 0.392 109.199 108.800 0.012 0.000 2.441 173 G HA2 -0.028 3.922 3.960 -0.017 0.000 0.139 173 G HA3 -0.028 3.922 3.960 -0.017 0.000 0.139 173 G C -0.307 174.596 174.900 0.004 0.000 1.067 173 G CA -0.055 45.047 45.100 0.004 0.000 0.766 173 G HN 0.245 nan 8.290 nan 0.000 0.484 174 M N -2.039 117.567 119.600 0.009 0.000 2.465 174 M HA 0.735 5.205 4.480 -0.017 0.000 0.284 174 M C -3.173 173.132 176.300 0.008 0.000 1.212 174 M CA -2.080 53.224 55.300 0.007 0.000 0.910 174 M CB 1.606 34.216 32.600 0.017 0.000 1.725 174 M HN -0.100 nan 8.290 nan 0.000 0.477 175 P HA -0.023 nan 4.420 nan 0.000 0.269 175 P C 0.363 177.668 177.300 0.009 0.000 1.205 175 P CA -0.321 62.780 63.100 0.002 0.000 0.780 175 P CB 0.466 32.165 31.700 -0.003 0.000 0.858 176 L N 1.870 123.098 121.223 0.009 0.000 2.291 176 L HA -0.078 4.252 4.340 -0.017 0.000 0.214 176 L C 1.737 178.616 176.870 0.014 0.000 1.120 176 L CA 1.836 56.684 54.840 0.012 0.000 0.799 176 L CB -0.580 41.485 42.059 0.010 0.000 0.925 176 L HN 0.234 nan 8.230 nan 0.000 0.446 177 K N -1.081 119.326 120.400 0.012 0.000 2.186 177 K HA -0.076 4.234 4.320 -0.017 0.000 0.202 177 K C 2.143 178.758 176.600 0.025 0.000 1.052 177 K CA 0.599 56.895 56.287 0.015 0.000 0.965 177 K CB 0.064 32.570 32.500 0.010 0.000 0.746 177 K HN 0.079 nan 8.250 nan 0.000 0.457 178 R N 1.022 121.536 120.500 0.023 0.000 2.148 178 R HA -0.047 4.283 4.340 -0.017 0.000 0.227 178 R C 1.810 178.132 176.300 0.037 0.000 1.103 178 R CA 1.351 57.470 56.100 0.031 0.000 0.983 178 R CB -0.160 30.153 30.300 0.021 0.000 0.874 178 R HN 0.179 nan 8.270 nan 0.000 0.451 179 A N 0.219 123.058 122.820 0.032 0.000 1.903 179 A HA -0.041 4.269 4.320 -0.017 0.000 0.213 179 A C 1.796 179.401 177.584 0.036 0.000 1.185 179 A CA 1.122 53.178 52.037 0.031 0.000 0.628 179 A CB -0.263 18.754 19.000 0.028 0.000 0.830 179 A HN 0.438 nan 8.150 nan 0.000 0.446 180 E N 0.130 120.352 120.200 0.037 0.000 2.268 180 E HA -0.050 4.291 4.350 -0.017 0.000 0.195 180 E C 2.144 178.795 176.600 0.085 0.000 0.995 180 E CA 0.669 57.097 56.400 0.047 0.000 0.836 180 E CB -0.236 29.481 29.700 0.029 0.000 0.763 180 E HN 0.614 nan 8.360 nan 0.000 0.491 181 A N 1.282 124.153 122.820 0.084 0.000 1.902 181 A HA -0.159 4.151 4.320 -0.017 0.000 0.217 181 A C 2.164 179.839 177.584 0.152 0.000 1.181 181 A CA 1.008 53.121 52.037 0.127 0.000 0.623 181 A CB -0.513 18.545 19.000 0.096 0.000 0.818 181 A HN 0.131 nan 8.150 nan 0.000 0.443 182 L N -0.265 121.016 121.223 0.098 0.000 2.027 182 L HA -0.148 4.182 4.340 -0.017 0.000 0.206 182 L C 2.400 179.339 176.870 0.115 0.000 1.074 182 L CA 0.784 55.678 54.840 0.090 0.000 0.745 182 L CB -0.612 41.469 42.059 0.037 0.000 0.898 182 L HN 0.297 nan 8.230 nan 0.000 0.433 183 I N -0.265 120.352 120.570 0.078 0.000 2.264 183 I HA -0.319 3.841 4.170 -0.017 0.000 0.248 183 I C 2.515 178.689 176.117 0.096 0.000 1.111 183 I CA 1.751 63.088 61.300 0.060 0.000 1.382 183 I CB -1.316 36.706 38.000 0.037 0.000 1.060 183 I HN 0.378 nan 8.210 nan 0.000 0.418 184 H N 1.068 120.166 119.070 0.047 0.000 2.307 184 H HA -0.121 4.425 4.556 -0.017 0.000 0.303 184 H C 2.039 177.425 175.328 0.095 0.000 1.073 184 H CA 1.473 57.541 56.048 0.032 0.000 1.338 184 H CB -0.326 29.446 29.762 0.016 0.000 1.389 184 H HN 0.106 nan 8.280 nan 0.000 0.503 185 L N 0.582 121.883 121.223 0.130 0.000 2.013 185 L HA -0.171 4.159 4.340 -0.017 0.000 0.212 185 L C 2.460 179.455 176.870 0.208 0.000 1.073 185 L CA 2.138 57.100 54.840 0.202 0.000 0.753 185 L CB -1.170 41.033 42.059 0.240 0.000 0.890 185 L HN 0.424 nan 8.230 nan 0.000 0.432 186 A N -0.965 122.007 122.820 0.254 0.000 1.972 186 A HA -0.246 4.064 4.320 -0.017 0.000 0.219 186 A C 2.089 179.615 177.584 -0.097 0.000 1.169 186 A CA 2.110 54.214 52.037 0.111 0.000 0.635 186 A CB -0.885 18.214 19.000 0.166 0.000 0.810 186 A HN 0.641 nan 8.150 nan 0.000 0.446 187 N N -0.056 118.582 118.700 -0.103 0.000 2.135 187 N HA 0.030 4.761 4.740 -0.017 0.000 0.186 187 N C 1.937 177.349 175.510 -0.164 0.000 1.027 187 N CA 1.316 54.285 53.050 -0.135 0.000 0.849 187 N CB -0.325 38.086 38.487 -0.126 0.000 1.002 187 N HN 0.432 nan 8.380 nan 0.000 0.425 188 A N 0.987 123.663 122.820 -0.241 0.000 1.892 188 A HA -0.170 4.140 4.320 -0.017 0.000 0.218 188 A C 2.286 179.847 177.584 -0.038 0.000 1.188 188 A CA 2.094 54.040 52.037 -0.151 0.000 0.631 188 A CB -1.277 17.688 19.000 -0.059 0.000 0.822 188 A HN 0.353 nan 8.150 nan 0.000 0.447 189 A N -0.534 122.256 122.820 -0.050 0.000 1.908 189 A HA -0.090 4.220 4.320 -0.017 0.000 0.218 189 A C 2.177 179.681 177.584 -0.134 0.000 1.181 189 A CA 1.596 53.569 52.037 -0.107 0.000 0.627 189 A CB -0.629 18.156 19.000 -0.358 0.000 0.818 189 A HN 0.504 nan 8.150 nan 0.000 0.445 190 L N -0.626 120.506 121.223 -0.151 0.000 2.131 190 L HA -0.189 4.141 4.340 -0.017 0.000 0.210 190 L C 2.270 179.101 176.870 -0.065 0.000 1.092 190 L CA 1.815 56.587 54.840 -0.113 0.000 0.759 190 L CB -0.381 41.617 42.059 -0.102 0.000 0.903 190 L HN 0.767 nan 8.230 nan 0.000 0.435 191 E N -1.055 119.114 120.200 -0.053 0.000 2.501 191 E HA 0.209 4.549 4.350 -0.017 0.000 0.201 191 E C 1.143 177.742 176.600 -0.002 0.000 1.016 191 E CA 0.489 56.873 56.400 -0.027 0.000 0.920 191 E CB 0.595 30.277 29.700 -0.030 0.000 1.023 191 E HN 0.198 nan 8.360 nan 0.000 0.474 192 G N 0.403 109.209 108.800 0.011 0.000 2.157 192 G HA2 -0.321 3.629 3.960 -0.017 0.000 0.248 192 G HA3 -0.321 3.629 3.960 -0.017 0.000 0.248 192 G C 0.978 175.928 174.900 0.082 0.000 0.979 192 G CA 0.543 45.669 45.100 0.044 0.000 0.650 192 G HN 0.316 nan 8.290 nan 0.000 0.529 193 T N -0.374 114.236 114.554 0.094 0.000 3.055 193 T HA 0.160 4.500 4.350 -0.017 0.000 0.265 193 T C 0.972 175.850 174.700 0.298 0.000 1.111 193 T CA 1.138 63.337 62.100 0.166 0.000 1.118 193 T CB 0.141 69.074 68.868 0.109 0.000 0.909 193 T HN 0.430 nan 8.240 nan 0.000 0.501 194 L N 3.240 124.622 121.223 0.264 0.000 2.268 194 L HA 0.391 4.721 4.340 -0.017 0.000 0.289 194 L C -2.673 174.384 176.870 0.312 0.000 1.064 194 L CA -2.562 52.454 54.840 0.293 0.000 0.824 194 L CB 0.639 42.847 42.059 0.247 0.000 1.202 194 L HN -0.217 nan 8.230 nan 0.000 0.433 195 P HA 0.064 nan 4.420 nan 0.000 0.260 195 P C 0.207 177.824 177.300 0.529 0.000 1.207 195 P CA 0.199 63.516 63.100 0.363 0.000 0.780 195 P CB 0.398 32.268 31.700 0.284 0.000 0.789 196 M N 1.158 120.939 119.600 0.302 0.000 2.561 196 M HA 0.102 4.572 4.480 -0.017 0.000 0.238 196 M C 0.697 177.138 176.300 0.234 0.000 1.131 196 M CA 0.736 56.211 55.300 0.292 0.000 1.046 196 M CB -0.712 31.996 32.600 0.181 0.000 1.532 196 M HN 0.245 nan 8.290 nan 0.000 0.497 197 T N -0.116 114.518 114.554 0.135 0.000 2.889 197 T HA 0.449 4.789 4.350 -0.017 0.000 0.315 197 T C -1.004 173.440 174.700 -0.427 0.000 1.291 197 T CA -0.746 61.339 62.100 -0.025 0.000 1.028 197 T CB 1.632 70.477 68.868 -0.040 0.000 1.235 197 T HN 0.025 nan 8.240 nan 0.000 0.491 198 I N 5.092 125.429 120.570 -0.388 0.000 2.906 198 I HA 0.248 4.408 4.170 -0.017 0.000 0.301 198 I C -2.222 173.559 176.117 -0.559 0.000 1.221 198 I CA -0.822 60.133 61.300 -0.575 0.000 1.435 198 I CB 0.280 38.156 38.000 -0.206 0.000 1.345 198 I HN 0.489 nan 8.210 nan 0.000 0.558 199 P HA 0.360 nan 4.420 nan 0.000 0.280 199 P C 0.459 177.589 177.300 -0.284 0.000 1.272 199 P CA -0.399 62.415 63.100 -0.477 0.000 0.819 199 P CB 0.831 32.188 31.700 -0.572 0.000 1.122 200 G N -0.496 108.190 108.800 -0.190 0.000 2.424 200 G HA2 -0.107 3.843 3.960 -0.017 0.000 0.214 200 G HA3 -0.107 3.843 3.960 -0.017 0.000 0.214 200 G C 0.168 175.000 174.900 -0.113 0.000 1.202 200 G CA 0.594 45.619 45.100 -0.126 0.000 0.793 200 G HN 0.499 nan 8.290 nan 0.000 0.534 201 D N 0.639 120.975 120.400 -0.106 0.000 2.428 201 D HA 0.326 4.956 4.640 -0.017 0.000 0.221 201 D C 1.466 177.714 176.300 -0.087 0.000 1.123 201 D CA -0.305 53.651 54.000 -0.075 0.000 0.869 201 D CB 1.676 42.448 40.800 -0.046 0.000 1.032 201 D HN -0.029 nan 8.370 nan 0.000 0.506 202 V N 3.853 123.721 119.914 -0.075 0.000 2.548 202 V HA -0.152 3.959 4.120 -0.017 0.000 0.249 202 V C 2.240 178.368 176.094 0.058 0.000 1.055 202 V CA 1.084 63.363 62.300 -0.035 0.000 1.065 202 V CB -0.133 31.693 31.823 0.005 0.000 0.681 202 V HN 0.459 nan 8.190 nan 0.000 0.462 203 E N 0.109 120.327 120.200 0.031 0.000 2.051 203 E HA -0.236 4.104 4.350 -0.017 0.000 0.192 203 E C 2.227 178.861 176.600 0.057 0.000 0.991 203 E CA 1.326 57.754 56.400 0.046 0.000 0.799 203 E CB -0.302 29.410 29.700 0.021 0.000 0.748 203 E HN 0.563 nan 8.360 nan 0.000 0.449 204 Q N 0.540 120.361 119.800 0.036 0.000 2.167 204 Q HA 0.028 4.358 4.340 -0.017 0.000 0.202 204 Q C 1.799 177.842 176.000 0.072 0.000 0.970 204 Q CA 1.541 57.369 55.803 0.043 0.000 0.855 204 Q CB -0.305 28.444 28.738 0.018 0.000 0.911 204 Q HN 0.203 nan 8.270 nan 0.000 0.438 205 A N -0.313 122.552 122.820 0.075 0.000 1.968 205 A HA -0.070 4.240 4.320 -0.017 0.000 0.217 205 A C 2.032 179.779 177.584 0.271 0.000 1.169 205 A CA 1.307 53.430 52.037 0.144 0.000 0.638 205 A CB -0.382 18.622 19.000 0.006 0.000 0.812 205 A HN 0.452 nan 8.150 nan 0.000 0.446 206 M N -0.932 118.821 119.600 0.254 0.000 2.200 206 M HA -0.085 4.385 4.480 -0.017 0.000 0.265 206 M C 2.242 178.617 176.300 0.126 0.000 1.066 206 M CA 1.587 57.008 55.300 0.202 0.000 1.127 206 M CB -0.284 32.413 32.600 0.162 0.000 1.379 206 M HN 0.433 nan 8.290 nan 0.000 0.420 207 K N 0.135 120.603 120.400 0.114 0.000 2.032 207 K HA -0.145 4.165 4.320 -0.017 0.000 0.209 207 K C 1.765 178.435 176.600 0.116 0.000 1.048 207 K CA 1.813 58.158 56.287 0.096 0.000 0.927 207 K CB -0.027 32.520 32.500 0.078 0.000 0.712 207 K HN 0.215 nan 8.250 nan 0.000 0.441 208 T N 1.856 116.492 114.554 0.137 0.000 2.746 208 T HA -0.105 4.235 4.350 -0.017 0.000 0.267 208 T C 1.747 176.589 174.700 0.237 0.000 1.039 208 T CA 1.053 63.265 62.100 0.185 0.000 1.142 208 T CB -0.103 68.884 68.868 0.198 0.000 0.866 208 T HN 0.173 nan 8.240 nan 0.000 0.444 209 L N 0.928 122.213 121.223 0.103 0.000 2.127 209 L HA -0.165 4.165 4.340 -0.017 0.000 0.211 209 L C 2.683 179.561 176.870 0.013 0.000 1.089 209 L CA 1.389 56.123 54.840 -0.178 0.000 0.757 209 L CB -0.514 41.397 42.059 -0.247 0.000 0.899 209 L HN 0.395 nan 8.230 nan 0.000 0.434 210 Q N -1.146 118.713 119.800 0.098 0.000 2.500 210 Q HA -0.150 4.180 4.340 -0.017 0.000 0.213 210 Q C 2.012 178.118 176.000 0.177 0.000 0.974 210 Q CA 1.571 57.447 55.803 0.122 0.000 0.918 210 Q CB -0.137 28.660 28.738 0.097 0.000 0.980 210 Q HN 0.618 nan 8.270 nan 0.000 0.505 211 T N -2.044 112.665 114.554 0.258 0.000 2.985 211 T HA -0.036 4.304 4.350 -0.017 0.000 0.266 211 T C 0.455 175.292 174.700 0.229 0.000 1.076 211 T CA -0.144 62.082 62.100 0.210 0.000 1.135 211 T CB -0.149 68.835 68.868 0.193 0.000 0.890 211 T HN -0.053 nan 8.240 nan 0.000 0.480 212 F N 4.410 124.395 119.950 0.059 0.000 2.608 212 F HA 0.284 4.802 4.527 -0.016 0.000 0.380 212 F C -1.643 174.133 175.800 -0.039 0.000 1.083 212 F CA -2.598 55.441 58.000 0.065 0.000 1.266 212 F CB 0.013 39.118 39.000 0.175 0.000 1.076 212 F HN 0.122 nan 8.300 nan 0.000 0.574 213 P HA 0.116 nan 4.420 nan 0.000 0.269 213 P C 0.688 178.030 177.300 0.070 0.000 1.215 213 P CA 0.661 63.733 63.100 -0.047 0.000 0.780 213 P CB 0.948 32.541 31.700 -0.179 0.000 0.898 214 G N 1.833 110.670 108.800 0.062 0.000 2.212 214 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.266 214 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.266 214 G C 0.103 175.065 174.900 0.102 0.000 0.978 214 G CA 0.051 45.199 45.100 0.079 0.000 0.632 214 G HN 0.541 nan 8.290 nan 0.000 0.537 215 I N 1.473 122.116 120.570 0.121 0.000 2.355 215 I HA 0.590 4.750 4.170 -0.017 0.000 0.288 215 I C 1.009 177.190 176.117 0.107 0.000 0.999 215 I CA -0.279 61.084 61.300 0.105 0.000 1.163 215 I CB 1.517 39.553 38.000 0.059 0.000 1.316 215 I HN 0.155 nan 8.210 nan 0.000 0.454 216 G N 4.395 113.273 108.800 0.130 0.000 2.795 216 G HA2 0.330 4.280 3.960 -0.017 0.000 0.267 216 G HA3 0.330 4.280 3.960 -0.017 0.000 0.267 216 G C 0.552 175.536 174.900 0.141 0.000 1.362 216 G CA -0.495 44.686 45.100 0.136 0.000 1.048 216 G HN 0.622 nan 8.290 nan 0.000 0.547 217 R N -1.587 119.001 120.500 0.147 0.000 2.092 217 R HA -0.065 4.265 4.340 -0.017 0.000 0.231 217 R C 2.090 178.476 176.300 0.144 0.000 1.119 217 R CA 1.338 57.513 56.100 0.125 0.000 0.970 217 R CB -0.256 30.113 30.300 0.115 0.000 0.864 217 R HN 0.657 nan 8.270 nan 0.000 0.440 218 W N 1.025 122.361 121.300 0.060 0.000 2.332 218 W HA -0.186 4.466 4.660 -0.013 0.000 0.321 218 W C 1.927 178.507 176.519 0.103 0.000 1.219 218 W CA 2.382 59.771 57.345 0.074 0.000 1.277 218 W CB -0.712 28.787 29.460 0.064 0.000 1.161 218 W HN -0.054 nan 8.180 nan 0.000 0.476 219 T N 0.906 115.655 114.554 0.326 0.000 2.684 219 T HA -0.256 4.084 4.350 -0.017 0.000 0.267 219 T C 1.929 176.608 174.700 -0.034 0.000 1.036 219 T CA 2.257 64.446 62.100 0.148 0.000 1.148 219 T CB -1.187 67.844 68.868 0.272 0.000 0.863 219 T HN 0.301 nan 8.240 nan 0.000 0.436 220 A N 1.858 124.671 122.820 -0.011 0.000 1.940 220 A HA -0.195 4.115 4.320 -0.017 0.000 0.219 220 A C 2.169 179.707 177.584 -0.076 0.000 1.176 220 A CA 1.931 53.941 52.037 -0.044 0.000 0.631 220 A CB -0.824 18.174 19.000 -0.003 0.000 0.814 220 A HN 0.652 nan 8.150 nan 0.000 0.446 221 N N -2.144 116.484 118.700 -0.122 0.000 2.132 221 N HA -0.122 4.608 4.740 -0.017 0.000 0.187 221 N C 1.784 177.145 175.510 -0.249 0.000 1.038 221 N CA 1.227 54.178 53.050 -0.165 0.000 0.846 221 N CB -0.334 38.051 38.487 -0.169 0.000 1.012 221 N HN 0.492 nan 8.380 nan 0.000 0.429 222 Y N 1.210 121.180 120.300 -0.551 0.000 2.228 222 Y HA -0.265 4.275 4.550 -0.016 0.000 0.285 222 Y C 2.026 177.721 175.900 -0.343 0.000 1.178 222 Y CA 1.273 59.050 58.100 -0.538 0.000 1.202 222 Y CB -0.486 37.428 38.460 -0.911 0.000 0.974 222 Y HN 0.081 nan 8.280 nan 0.000 0.527 223 F N 0.052 119.720 119.950 -0.470 0.000 2.146 223 F HA -0.055 4.463 4.527 -0.015 0.000 0.298 223 F C 2.345 177.699 175.800 -0.743 0.000 1.096 223 F CA 1.395 59.035 58.000 -0.599 0.000 1.275 223 F CB -0.980 37.675 39.000 -0.575 0.000 1.008 223 F HN 0.023 nan 8.300 nan 0.000 0.480 224 A N 0.367 122.725 122.820 -0.770 0.000 1.933 224 A HA -0.154 4.156 4.320 -0.017 0.000 0.218 224 A C 2.118 179.451 177.584 -0.420 0.000 1.175 224 A CA 1.703 53.383 52.037 -0.595 0.000 0.628 224 A CB -1.227 17.720 19.000 -0.089 0.000 0.814 224 A HN 0.447 nan 8.150 nan 0.000 0.444 225 L N -0.137 120.835 121.223 -0.420 0.000 1.961 225 L HA -0.142 4.188 4.340 -0.017 0.000 0.210 225 L C 2.559 179.165 176.870 -0.440 0.000 1.072 225 L CA 2.069 56.682 54.840 -0.377 0.000 0.749 225 L CB -0.642 41.206 42.059 -0.351 0.000 0.889 225 L HN 0.333 nan 8.230 nan 0.000 0.432 226 R N -0.906 119.237 120.500 -0.594 0.000 2.100 226 R HA 0.105 4.435 4.340 -0.017 0.000 0.220 226 R C 2.134 178.132 176.300 -0.503 0.000 1.091 226 R CA 1.037 56.825 56.100 -0.520 0.000 0.986 226 R CB -1.205 28.748 30.300 -0.578 0.000 0.888 226 R HN 0.515 nan 8.270 nan 0.000 0.444 227 G N 0.238 108.583 108.800 -0.757 0.000 2.394 227 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.215 227 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.215 227 G C 0.701 175.269 174.900 -0.554 0.000 1.165 227 G CA 0.206 44.786 45.100 -0.867 0.000 0.784 227 G HN 0.279 nan 8.290 nan 0.000 0.535 228 W N -0.176 120.780 121.300 -0.573 0.000 3.127 228 W HA 0.347 5.001 4.660 -0.010 0.000 0.344 228 W C 0.732 177.090 176.519 -0.267 0.000 1.151 228 W CA -0.497 56.634 57.345 -0.357 0.000 1.765 228 W CB -0.289 28.978 29.460 -0.322 0.000 1.085 228 W HN 0.286 nan 8.180 nan 0.000 0.596 229 Q N -0.420 119.310 119.800 -0.117 0.000 2.453 229 Q HA -0.168 4.162 4.340 -0.017 0.000 0.294 229 Q C 0.332 176.280 176.000 -0.086 0.000 1.295 229 Q CA 0.948 56.666 55.803 -0.141 0.000 0.853 229 Q CB -2.042 26.627 28.738 -0.115 0.000 1.193 229 Q HN 0.155 nan 8.270 nan 0.000 0.461 230 A N 0.204 122.991 122.820 -0.055 0.000 2.488 230 A HA 0.317 4.627 4.320 -0.017 0.000 0.249 230 A C 0.866 178.401 177.584 -0.082 0.000 1.083 230 A CA 0.000 52.026 52.037 -0.020 0.000 0.768 230 A CB 0.550 19.572 19.000 0.037 0.000 1.017 230 A HN 0.203 nan 8.150 nan 0.000 0.496 231 K N 0.518 120.903 120.400 -0.025 0.000 2.393 231 K HA 0.095 4.405 4.320 -0.017 0.000 0.193 231 K C 0.117 176.742 176.600 0.042 0.000 1.026 231 K CA 0.705 56.987 56.287 -0.008 0.000 1.064 231 K CB 0.400 33.070 32.500 0.284 0.000 0.833 231 K HN 0.671 nan 8.250 nan 0.000 0.521 232 D N 0.302 120.705 120.400 0.005 0.000 2.670 232 D HA 0.037 4.667 4.640 -0.017 0.000 0.255 232 D C -0.845 175.477 176.300 0.036 0.000 1.286 232 D CA -0.214 53.797 54.000 0.019 0.000 0.830 232 D CB 0.445 41.218 40.800 -0.046 0.000 1.065 232 D HN -0.069 nan 8.370 nan 0.000 0.486 233 V N -1.937 117.983 119.914 0.009 0.000 2.713 233 V HA 0.729 4.839 4.120 -0.017 0.000 0.307 233 V C -0.522 175.603 176.094 0.051 0.000 1.052 233 V CA -0.773 61.538 62.300 0.019 0.000 0.967 233 V CB 1.769 33.565 31.823 -0.044 0.000 1.019 233 V HN -0.043 nan 8.190 nan 0.000 0.459 234 F N 2.483 122.384 119.950 -0.081 0.000 2.620 234 F HA 0.783 5.299 4.527 -0.019 0.000 0.320 234 F C -0.824 174.897 175.800 -0.132 0.000 1.069 234 F CA -1.009 56.930 58.000 -0.102 0.000 0.953 234 F CB 2.295 41.277 39.000 -0.030 0.000 1.322 234 F HN 0.449 nan 8.300 nan 0.000 0.479 235 L N 5.826 126.895 121.223 -0.256 0.000 2.599 235 L HA 0.370 4.700 4.340 -0.017 0.000 0.241 235 L C -1.833 175.111 176.870 0.122 0.000 1.207 235 L CA -1.303 53.478 54.840 -0.098 0.000 0.987 235 L CB 0.692 42.594 42.059 -0.260 0.000 1.318 235 L HN 0.327 nan 8.230 nan 0.000 0.458 236 P HA -0.102 nan 4.420 nan 0.000 0.236 236 P C -0.013 177.376 177.300 0.147 0.000 1.172 236 P CA 1.041 64.239 63.100 0.164 0.000 0.759 236 P CB 0.468 32.209 31.700 0.068 0.000 0.843 237 D N -0.666 119.866 120.400 0.220 0.000 2.433 237 D HA 0.036 4.666 4.640 -0.017 0.000 0.211 237 D C 0.210 176.717 176.300 0.345 0.000 1.114 237 D CA -0.011 54.145 54.000 0.261 0.000 0.837 237 D CB 0.165 41.143 40.800 0.297 0.000 0.984 237 D HN 0.246 nan 8.370 nan 0.000 0.505 238 D N -0.035 120.609 120.400 0.407 0.000 2.389 238 D HA -0.101 4.529 4.640 -0.017 0.000 0.247 238 D C 1.311 177.784 176.300 0.287 0.000 1.128 238 D CA -0.292 53.994 54.000 0.477 0.000 0.884 238 D CB 0.897 42.037 40.800 0.567 0.000 1.194 238 D HN -0.116 nan 8.370 nan 0.000 0.441 239 Y N 4.055 124.436 120.300 0.134 0.000 2.069 239 Y HA -0.241 4.299 4.550 -0.017 0.000 0.278 239 Y C 1.585 177.581 175.900 0.161 0.000 1.175 239 Y CA 1.771 59.922 58.100 0.084 0.000 1.134 239 Y CB -0.505 37.950 38.460 -0.008 0.000 0.965 239 Y HN 0.571 nan 8.280 nan 0.000 0.498 240 L N -0.005 121.261 121.223 0.071 0.000 2.046 240 L HA -0.193 4.137 4.340 -0.017 0.000 0.208 240 L C 2.262 179.242 176.870 0.183 0.000 1.077 240 L CA 1.532 56.421 54.840 0.082 0.000 0.747 240 L CB -1.061 41.163 42.059 0.275 0.000 0.896 240 L HN 0.322 nan 8.230 nan 0.000 0.432 241 I N -0.054 120.701 120.570 0.307 0.000 2.163 241 I HA -0.330 3.830 4.170 -0.017 0.000 0.243 241 I C 2.452 178.772 176.117 0.338 0.000 1.085 241 I CA 1.464 62.952 61.300 0.313 0.000 1.347 241 I CB -1.092 37.038 38.000 0.216 0.000 1.044 241 I HN 0.376 nan 8.210 nan 0.000 0.408 242 K N 0.206 120.705 120.400 0.166 0.000 2.152 242 K HA -0.213 4.097 4.320 -0.017 0.000 0.206 242 K C 2.030 178.684 176.600 0.090 0.000 1.048 242 K CA 1.236 57.594 56.287 0.118 0.000 0.933 242 K CB -0.123 32.389 32.500 0.020 0.000 0.721 242 K HN 0.514 nan 8.250 nan 0.000 0.447 243 Q N 0.010 119.792 119.800 -0.029 0.000 2.123 243 Q HA -0.045 4.285 4.340 -0.017 0.000 0.199 243 Q C 1.973 178.026 176.000 0.088 0.000 0.966 243 Q CA 0.739 56.521 55.803 -0.036 0.000 0.845 243 Q CB 0.072 28.718 28.738 -0.152 0.000 0.907 243 Q HN 0.194 nan 8.270 nan 0.000 0.439 244 R N -0.100 120.509 120.500 0.182 0.000 2.189 244 R HA -0.005 4.325 4.340 -0.017 0.000 0.223 244 R C 0.106 176.458 176.300 0.087 0.000 1.092 244 R CA 0.675 56.900 56.100 0.208 0.000 0.989 244 R CB 0.114 30.567 30.300 0.255 0.000 0.876 244 R HN 0.154 nan 8.270 nan 0.000 0.457 245 F N 2.315 122.373 119.950 0.181 0.000 2.449 245 F HA 0.312 4.829 4.527 -0.017 0.000 0.344 245 F C -2.022 173.806 175.800 0.046 0.000 1.180 245 F CA -2.738 55.329 58.000 0.111 0.000 1.209 245 F CB 1.337 40.398 39.000 0.102 0.000 1.440 245 F HN -0.178 nan 8.300 nan 0.000 0.526 246 P HA 0.182 nan 4.420 nan 0.000 0.276 246 P C 0.685 178.031 177.300 0.077 0.000 1.230 246 P CA 0.374 63.524 63.100 0.083 0.000 0.776 246 P CB 1.491 33.213 31.700 0.037 0.000 0.888 247 G N 2.421 111.262 108.800 0.067 0.000 2.221 247 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.265 247 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.265 247 G C -0.123 174.814 174.900 0.062 0.000 1.041 247 G CA -0.035 45.098 45.100 0.054 0.000 0.807 247 G HN 0.522 nan 8.290 nan 0.000 0.502 248 M N 1.115 120.763 119.600 0.080 0.000 2.263 248 M HA 0.368 4.838 4.480 -0.017 0.000 0.295 248 M C 0.614 176.939 176.300 0.042 0.000 1.028 248 M CA -0.538 54.802 55.300 0.066 0.000 0.921 248 M CB 2.193 34.853 32.600 0.099 0.000 1.601 248 M HN 0.307 nan 8.290 nan 0.000 0.440 249 T N -0.135 114.433 114.554 0.024 0.000 2.898 249 T HA 0.244 4.584 4.350 -0.017 0.000 0.301 249 T C -2.156 172.541 174.700 -0.005 0.000 1.049 249 T CA -1.387 60.724 62.100 0.017 0.000 1.095 249 T CB 0.410 69.287 68.868 0.016 0.000 0.976 249 T HN 0.358 nan 8.240 nan 0.000 0.539 250 P HA -0.209 nan 4.420 nan 0.000 0.218 250 P C 1.663 178.941 177.300 -0.038 0.000 1.154 250 P CA 1.851 64.947 63.100 -0.008 0.000 0.872 250 P CB -0.273 31.445 31.700 0.029 0.000 0.790 251 A N -0.971 121.836 122.820 -0.022 0.000 2.019 251 A HA -0.249 4.061 4.320 -0.017 0.000 0.219 251 A C 2.198 179.752 177.584 -0.051 0.000 1.164 251 A CA 1.533 53.551 52.037 -0.031 0.000 0.644 251 A CB -1.051 17.940 19.000 -0.014 0.000 0.805 251 A HN 0.243 nan 8.150 nan 0.000 0.449 252 Q N -0.519 119.254 119.800 -0.045 0.000 2.020 252 Q HA -0.027 4.303 4.340 -0.017 0.000 0.198 252 Q C 2.050 177.995 176.000 -0.092 0.000 0.974 252 Q CA 1.321 57.102 55.803 -0.038 0.000 0.829 252 Q CB -0.287 28.449 28.738 -0.003 0.000 0.894 252 Q HN 0.702 nan 8.270 nan 0.000 0.433 253 I N 0.652 121.106 120.570 -0.193 0.000 2.118 253 I HA -0.364 3.796 4.170 -0.017 0.000 0.241 253 I C 2.659 178.506 176.117 -0.450 0.000 1.070 253 I CA 1.395 62.390 61.300 -0.507 0.000 1.327 253 I CB -0.342 37.277 38.000 -0.635 0.000 1.034 253 I HN 0.189 nan 8.210 nan 0.000 0.405 254 R N 0.890 121.212 120.500 -0.297 0.000 2.113 254 R HA -0.230 4.100 4.340 -0.017 0.000 0.244 254 R C 2.490 178.659 176.300 -0.219 0.000 1.142 254 R CA 1.909 57.863 56.100 -0.243 0.000 0.953 254 R CB -0.157 30.073 30.300 -0.116 0.000 0.860 254 R HN 0.319 nan 8.270 nan 0.000 0.438 255 R N -1.351 119.060 120.500 -0.147 0.000 2.092 255 R HA -0.170 4.160 4.340 -0.017 0.000 0.231 255 R C 2.240 178.449 176.300 -0.152 0.000 1.119 255 R CA 1.491 57.516 56.100 -0.125 0.000 0.970 255 R CB -0.535 29.719 30.300 -0.078 0.000 0.864 255 R HN 0.343 nan 8.270 nan 0.000 0.440 256 Y N 1.706 121.856 120.300 -0.252 0.000 2.114 256 Y HA -0.213 4.328 4.550 -0.016 0.000 0.284 256 Y C 2.324 177.936 175.900 -0.479 0.000 1.143 256 Y CA 1.425 59.370 58.100 -0.259 0.000 1.135 256 Y CB -0.453 37.958 38.460 -0.082 0.000 0.980 256 Y HN 0.043 nan 8.280 nan 0.000 0.499 257 A N 0.419 123.060 122.820 -0.299 0.000 2.131 257 A HA -0.207 4.103 4.320 -0.017 0.000 0.220 257 A C 1.889 179.238 177.584 -0.393 0.000 1.158 257 A CA 1.672 53.394 52.037 -0.524 0.000 0.665 257 A CB -0.780 17.659 19.000 -0.935 0.000 0.795 257 A HN 0.714 nan 8.150 nan 0.000 0.460 258 E N -0.156 119.843 120.200 -0.334 0.000 2.401 258 E HA -0.206 4.134 4.350 -0.017 0.000 0.199 258 E C 1.820 178.272 176.600 -0.248 0.000 1.023 258 E CA 0.977 57.244 56.400 -0.221 0.000 0.859 258 E CB -0.211 29.379 29.700 -0.184 0.000 0.780 258 E HN 0.868 nan 8.360 nan 0.000 0.523 259 R N 0.091 120.312 120.500 -0.466 0.000 2.323 259 R HA -0.030 4.301 4.340 -0.017 0.000 0.198 259 R C 0.718 176.849 176.300 -0.282 0.000 0.988 259 R CA 0.371 56.188 56.100 -0.471 0.000 1.041 259 R CB 0.046 29.901 30.300 -0.742 0.000 0.926 259 R HN 0.180 nan 8.270 nan 0.000 0.476 260 W N 2.944 124.260 121.300 0.027 0.000 2.991 260 W HA 0.237 4.885 4.660 -0.021 0.000 0.391 260 W C -0.312 176.266 176.519 0.099 0.000 1.054 260 W CA -0.956 56.454 57.345 0.108 0.000 1.856 260 W CB 0.103 29.675 29.460 0.187 0.000 1.132 260 W HN 0.046 nan 8.180 nan 0.000 0.601 261 K N 1.760 122.257 120.400 0.163 0.000 2.126 261 K HA 0.272 4.582 4.320 -0.017 0.000 0.257 261 K C -1.453 175.054 176.600 -0.156 0.000 1.007 261 K CA -0.996 55.291 56.287 -0.000 0.000 0.928 261 K CB 0.620 33.087 32.500 -0.055 0.000 1.013 261 K HN -0.273 nan 8.250 nan 0.000 0.473 262 P HA 0.042 nan 4.420 nan 0.000 0.249 262 P C -1.194 175.734 177.300 -0.621 0.000 1.593 262 P CA -0.104 62.630 63.100 -0.610 0.000 0.896 262 P CB -0.385 30.840 31.700 -0.792 0.000 1.581 263 W N -0.219 121.180 121.300 0.165 0.000 1.903 263 W HA 0.442 5.098 4.660 -0.006 0.000 0.349 263 W C 1.453 178.101 176.519 0.214 0.000 0.814 263 W CA -0.753 56.721 57.345 0.215 0.000 2.728 263 W CB 0.230 29.852 29.460 0.270 0.000 1.621 263 W HN -0.130 nan 8.180 nan 0.000 0.644 264 R N -0.120 120.580 120.500 0.333 0.000 2.241 264 R HA -0.092 4.238 4.340 -0.017 0.000 0.224 264 R C 1.963 178.398 176.300 0.224 0.000 1.101 264 R CA 1.304 57.635 56.100 0.385 0.000 0.995 264 R CB -0.003 30.519 30.300 0.370 0.000 0.870 264 R HN 0.101 nan 8.270 nan 0.000 0.463 265 S N -0.279 115.446 115.700 0.041 0.000 2.368 265 S HA -0.107 4.353 4.470 -0.017 0.000 0.224 265 S C 1.320 175.737 174.600 -0.305 0.000 1.029 265 S CA 1.053 59.126 58.200 -0.213 0.000 0.988 265 S CB -0.155 62.839 63.200 -0.344 0.000 0.838 265 S HN 0.310 nan 8.310 nan 0.000 0.462 266 Y N 1.800 122.057 120.300 -0.072 0.000 2.133 266 Y HA -0.002 4.535 4.550 -0.021 0.000 0.287 266 Y C 2.695 178.449 175.900 -0.242 0.000 1.134 266 Y CA 0.444 58.412 58.100 -0.220 0.000 1.133 266 Y CB -1.138 37.221 38.460 -0.169 0.000 0.987 266 Y HN 0.231 nan 8.280 nan 0.000 0.502 267 A N 0.291 123.134 122.820 0.037 0.000 1.903 267 A HA -0.275 4.035 4.320 -0.017 0.000 0.219 267 A C 2.267 179.682 177.584 -0.281 0.000 1.191 267 A CA 2.068 53.969 52.037 -0.226 0.000 0.638 267 A CB -1.341 17.463 19.000 -0.327 0.000 0.823 267 A HN 0.469 nan 8.150 nan 0.000 0.451 268 L N -0.276 120.770 121.223 -0.295 0.000 1.978 268 L HA -0.226 4.104 4.340 -0.017 0.000 0.218 268 L C 2.409 179.018 176.870 -0.434 0.000 1.075 268 L CA 2.248 56.674 54.840 -0.689 0.000 0.767 268 L CB -0.553 40.935 42.059 -0.953 0.000 0.890 268 L HN 0.463 nan 8.230 nan 0.000 0.434 269 L N -1.126 119.942 121.223 -0.258 0.000 1.956 269 L HA -0.343 3.987 4.340 -0.017 0.000 0.216 269 L C 2.494 179.387 176.870 0.038 0.000 1.073 269 L CA 2.075 56.925 54.840 0.017 0.000 0.762 269 L CB -1.112 40.814 42.059 -0.221 0.000 0.889 269 L HN 0.413 nan 8.230 nan 0.000 0.433 270 H N -0.502 118.477 119.070 -0.152 0.000 2.292 270 H HA -0.260 4.285 4.556 -0.018 0.000 0.292 270 H C 2.313 177.541 175.328 -0.166 0.000 1.100 270 H CA 2.142 58.071 56.048 -0.198 0.000 1.238 270 H CB -0.177 29.400 29.762 -0.309 0.000 1.355 270 H HN 0.262 nan 8.280 nan 0.000 0.484 271 I N -0.677 119.755 120.570 -0.229 0.000 2.163 271 I HA -0.330 3.830 4.170 -0.017 0.000 0.243 271 I C 2.086 178.195 176.117 -0.012 0.000 1.085 271 I CA 0.817 61.840 61.300 -0.462 0.000 1.347 271 I CB -0.281 37.309 38.000 -0.683 0.000 1.044 271 I HN 0.432 nan 8.210 nan 0.000 0.408 272 W N 0.945 122.225 121.300 -0.034 0.000 2.321 272 W HA -0.221 4.430 4.660 -0.014 0.000 0.306 272 W C 1.343 177.876 176.519 0.024 0.000 1.217 272 W CA 1.062 58.443 57.345 0.060 0.000 1.257 272 W CB -0.843 28.757 29.460 0.234 0.000 1.145 272 W HN 0.147 nan 8.180 nan 0.000 0.509 273 Y N 0.085 120.560 120.300 0.291 0.000 2.928 273 Y HA 0.269 4.809 4.550 -0.016 0.000 0.390 273 Y C -0.085 175.910 175.900 0.159 0.000 1.101 273 Y CA 0.215 58.456 58.100 0.235 0.000 1.777 273 Y CB -0.288 38.378 38.460 0.343 0.000 1.720 273 Y HN -0.370 nan 8.280 nan 0.000 0.484 274 T N -0.214 114.457 114.554 0.195 0.000 3.422 274 T HA 0.076 4.416 4.350 -0.017 0.000 0.327 274 T C 0.555 175.373 174.700 0.197 0.000 0.840 274 T CA -0.685 61.533 62.100 0.197 0.000 1.126 274 T CB 0.786 69.786 68.868 0.220 0.000 1.008 274 T HN 0.184 nan 8.240 nan 0.000 0.485 275 E N 2.179 122.460 120.200 0.136 0.000 2.028 275 E HA -0.154 4.186 4.350 -0.017 0.000 0.217 275 E C 1.999 178.675 176.600 0.126 0.000 1.039 275 E CA 1.770 58.234 56.400 0.106 0.000 0.882 275 E CB -0.826 28.917 29.700 0.072 0.000 0.794 275 E HN 0.710 nan 8.360 nan 0.000 0.488 276 G N 0.588 109.452 108.800 0.107 0.000 3.375 276 G HA2 0.070 4.020 3.960 -0.017 0.000 0.247 276 G HA3 0.070 4.020 3.960 -0.017 0.000 0.247 276 G C -0.466 174.481 174.900 0.079 0.000 1.343 276 G CA -0.503 44.639 45.100 0.071 0.000 1.368 276 G HN 0.132 nan 8.290 nan 0.000 0.549 277 W N 1.467 122.757 121.300 -0.016 0.000 2.251 277 W HA 0.526 5.176 4.660 -0.016 0.000 0.329 277 W C 0.308 176.770 176.519 -0.096 0.000 1.234 277 W CA -0.512 56.811 57.345 -0.038 0.000 1.228 277 W CB 0.736 30.181 29.460 -0.024 0.000 1.135 277 W HN 0.352 nan 8.180 nan 0.000 0.576 278 Q N 5.777 124.933 119.800 -1.073 0.000 2.438 278 Q HA 0.353 4.683 4.340 -0.017 0.000 0.272 278 Q C -2.808 172.303 176.000 -1.482 0.000 0.994 278 Q CA -2.008 53.200 55.803 -0.991 0.000 0.887 278 Q CB 1.934 30.406 28.738 -0.443 0.000 1.432 278 Q HN 0.231 nan 8.270 nan 0.000 0.392 279 P HA -0.021 nan 4.420 nan 0.000 0.269 279 P C -0.747 176.351 177.300 -0.338 0.000 1.217 279 P CA 0.073 62.716 63.100 -0.763 0.000 0.783 279 P CB 0.499 31.754 31.700 -0.742 0.000 0.898 280 D N 2.031 122.411 120.400 -0.032 0.000 2.401 280 D HA -0.004 4.626 4.640 -0.017 0.000 0.254 280 D C 1.422 177.734 176.300 0.020 0.000 1.192 280 D CA 0.163 54.163 54.000 -0.001 0.000 0.885 280 D CB 0.558 41.404 40.800 0.077 0.000 1.147 280 D HN 0.397 nan 8.370 nan 0.000 0.478 281 E N 1.516 121.697 120.200 -0.030 0.000 2.114 281 E HA -0.191 4.149 4.350 -0.017 0.000 0.199 281 E C 1.035 177.643 176.600 0.013 0.000 1.008 281 E CA 0.940 57.331 56.400 -0.015 0.000 0.810 281 E CB 0.083 29.766 29.700 -0.029 0.000 0.739 281 E HN 0.570 nan 8.360 nan 0.000 0.456 282 A N 0.000 122.828 122.820 0.014 0.000 2.254 282 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 282 A CA 0.000 52.045 52.037 0.014 0.000 0.836 282 A CB 0.000 19.004 19.000 0.006 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486