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 1iin_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQKGTAVSL EEKPLQPKSN YAVTGLYFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 1.324 121.745 120.400 0.035 0.000 2.270 2 K HA 0.434 4.755 4.320 0.001 0.000 0.276 2 K C -0.474 176.170 176.600 0.074 0.000 1.023 2 K CA -0.368 55.948 56.287 0.047 0.000 0.955 2 K CB 1.194 33.719 32.500 0.043 0.000 0.975 2 K HN 0.638 nan 8.250 nan 0.000 0.471 3 T N 3.574 118.199 114.554 0.118 0.000 2.799 3 T HA 0.109 4.460 4.350 0.001 0.000 0.296 3 T C 0.820 175.606 174.700 0.144 0.000 0.947 3 T CA -0.164 62.035 62.100 0.164 0.000 1.141 3 T CB 0.394 69.454 68.868 0.319 0.000 0.891 3 T HN 0.338 nan 8.240 nan 0.000 0.533 4 R N 2.040 122.596 120.500 0.093 0.000 2.572 4 R HA 0.234 4.575 4.340 0.001 0.000 0.370 4 R C -0.080 176.257 176.300 0.062 0.000 1.005 4 R CA -0.080 56.063 56.100 0.071 0.000 1.146 4 R CB 0.666 30.988 30.300 0.037 0.000 1.390 4 R HN 0.511 nan 8.270 nan 0.000 0.553 5 K N -0.194 120.248 120.400 0.070 0.000 2.375 5 K HA 0.671 4.992 4.320 0.001 0.000 0.249 5 K C -0.308 176.399 176.600 0.180 0.000 0.942 5 K CA -0.646 55.706 56.287 0.107 0.000 0.806 5 K CB 2.592 35.025 32.500 -0.112 0.000 1.227 5 K HN 0.059 nan 8.250 nan 0.000 0.430 6 G N 1.612 110.576 108.800 0.272 0.000 2.660 6 G HA2 0.671 4.632 3.960 0.001 0.000 0.294 6 G HA3 0.671 4.632 3.960 0.001 0.000 0.294 6 G C -1.309 173.670 174.900 0.131 0.000 1.369 6 G CA -0.617 44.576 45.100 0.154 0.000 0.912 6 G HN 0.444 nan 8.290 nan 0.000 0.479 7 I N 0.927 121.519 120.570 0.037 0.000 2.465 7 I HA 0.405 4.575 4.170 0.001 0.000 0.291 7 I C -0.604 175.446 176.117 -0.112 0.000 1.014 7 I CA -0.727 60.519 61.300 -0.090 0.000 1.093 7 I CB 2.294 40.235 38.000 -0.099 0.000 1.267 7 I HN 0.191 nan 8.210 nan 0.000 0.431 8 I N 6.711 127.182 120.570 -0.164 0.000 2.328 8 I HA 0.220 4.391 4.170 0.001 0.000 0.287 8 I C -0.618 175.395 176.117 -0.174 0.000 1.012 8 I CA -0.730 60.484 61.300 -0.143 0.000 1.195 8 I CB 1.652 39.562 38.000 -0.150 0.000 1.350 8 I HN 0.313 nan 8.210 nan 0.000 0.464 9 L N 7.629 128.774 121.223 -0.130 0.000 2.282 9 L HA 0.503 4.844 4.340 0.001 0.000 0.287 9 L C 0.468 177.270 176.870 -0.114 0.000 1.075 9 L CA 0.257 55.021 54.840 -0.128 0.000 0.839 9 L CB 0.756 42.756 42.059 -0.097 0.000 1.219 9 L HN 0.683 nan 8.230 nan 0.000 0.434 10 A N 4.152 126.871 122.820 -0.168 0.000 2.985 10 A HA 0.728 5.049 4.320 0.001 0.000 0.303 10 A C 0.511 178.057 177.584 -0.062 0.000 1.048 10 A CA 0.119 52.051 52.037 -0.175 0.000 1.016 10 A CB -0.378 18.335 19.000 -0.478 0.000 1.118 10 A HN 0.763 nan 8.150 nan 0.000 0.529 11 G N -0.573 108.218 108.800 -0.014 0.000 2.940 11 G HA2 0.719 4.680 3.960 0.001 0.000 0.164 11 G HA3 0.719 4.680 3.960 0.001 0.000 0.164 11 G C 0.554 175.484 174.900 0.050 0.000 1.326 11 G CA -0.281 44.843 45.100 0.040 0.000 1.020 11 G HN 1.786 nan 8.290 nan 0.000 0.586 12 G N -2.014 106.811 108.800 0.040 0.000 2.690 12 G HA2 0.216 4.176 3.960 0.001 0.000 0.686 12 G HA3 0.216 4.176 3.960 0.001 0.000 0.686 12 G C 0.766 175.695 174.900 0.048 0.000 1.277 12 G CA 0.694 45.811 45.100 0.029 0.000 0.799 12 G HN 1.715 nan 8.290 nan 0.000 0.613 13 S N -0.282 115.435 115.700 0.029 0.000 2.486 13 S HA 0.413 4.884 4.470 0.001 0.000 0.220 13 S C 2.220 176.854 174.600 0.057 0.000 1.011 13 S CA 1.273 59.513 58.200 0.067 0.000 0.921 13 S CB 0.438 63.679 63.200 0.069 0.000 0.785 13 S HN 2.879 nan 8.310 nan 0.000 0.517 14 G N 1.811 110.584 108.800 -0.046 0.000 2.160 14 G HA2 -0.333 3.628 3.960 0.001 0.000 0.244 14 G HA3 -0.333 3.628 3.960 0.001 0.000 0.244 14 G C 0.824 175.500 174.900 -0.374 0.000 1.022 14 G CA 0.929 45.976 45.100 -0.088 0.000 0.741 14 G HN 0.962 nan 8.290 nan 0.000 0.508 15 T N -1.662 112.487 114.554 -0.675 0.000 2.778 15 T HA -0.190 4.161 4.350 0.001 0.000 0.269 15 T C 2.264 176.561 174.700 -0.670 0.000 1.050 15 T CA 1.780 63.110 62.100 -1.283 0.000 1.137 15 T CB -0.183 68.250 68.868 -0.725 0.000 0.860 15 T HN 0.410 nan 8.240 nan 0.000 0.468 16 R N 1.083 121.368 120.500 -0.358 0.000 2.159 16 R HA 0.211 4.552 4.340 0.001 0.000 0.237 16 R C 2.005 178.174 176.300 -0.218 0.000 1.131 16 R CA 0.813 56.775 56.100 -0.231 0.000 0.982 16 R CB -0.833 29.359 30.300 -0.179 0.000 0.868 16 R HN 0.464 nan 8.270 nan 0.000 0.453 17 L N -0.333 120.790 121.223 -0.167 0.000 2.728 17 L HA 0.227 4.567 4.340 0.001 0.000 0.238 17 L C -0.328 176.716 176.870 0.290 0.000 1.143 17 L CA -0.624 54.184 54.840 -0.053 0.000 0.937 17 L CB 0.040 42.114 42.059 0.025 0.000 1.225 17 L HN 0.031 nan 8.230 nan 0.000 0.507 18 Y N 1.846 122.195 120.300 0.081 0.000 2.683 18 Y HA 0.012 4.563 4.550 0.001 0.000 0.340 18 Y C -0.919 175.081 175.900 0.166 0.000 1.245 18 Y CA -2.393 55.767 58.100 0.100 0.000 1.485 18 Y CB -0.244 38.247 38.460 0.052 0.000 1.328 18 Y HN 0.033 nan 8.280 nan 0.000 0.603 19 P HA 0.004 nan 4.420 nan 0.000 0.249 19 P C 1.220 178.561 177.300 0.069 0.000 1.229 19 P CA 0.440 63.584 63.100 0.072 0.000 0.788 19 P CB 0.397 32.090 31.700 -0.012 0.000 1.072 20 V N 1.682 121.684 119.914 0.147 0.000 2.282 20 V HA -0.215 3.906 4.120 0.001 0.000 0.249 20 V C 2.481 178.647 176.094 0.120 0.000 1.057 20 V CA 2.852 65.217 62.300 0.108 0.000 1.032 20 V CB -1.892 30.024 31.823 0.156 0.000 0.645 20 V HN 0.348 nan 8.190 nan 0.000 0.447 21 T N -3.177 111.511 114.554 0.224 0.000 3.194 21 T HA 0.113 4.464 4.350 0.001 0.000 0.251 21 T C 1.439 176.238 174.700 0.165 0.000 1.132 21 T CA 0.436 62.672 62.100 0.226 0.000 1.028 21 T CB -0.143 68.899 68.868 0.291 0.000 0.976 21 T HN 0.361 nan 8.240 nan 0.000 0.535 22 M N 0.703 120.276 119.600 -0.045 0.000 2.288 22 M HA 0.247 4.728 4.480 0.001 0.000 0.266 22 M C 2.699 178.941 176.300 -0.097 0.000 1.072 22 M CA 1.221 56.371 55.300 -0.249 0.000 1.132 22 M CB -0.166 32.183 32.600 -0.418 0.000 1.386 22 M HN 0.461 nan 8.290 nan 0.000 0.432 23 A N -0.275 122.515 122.820 -0.051 0.000 2.044 23 A HA 0.277 4.598 4.320 0.001 0.000 0.213 23 A C 0.793 178.364 177.584 -0.023 0.000 1.169 23 A CA 0.412 52.426 52.037 -0.038 0.000 0.724 23 A CB 0.400 19.378 19.000 -0.037 0.000 0.840 23 A HN 0.239 nan 8.150 nan 0.000 0.463 24 V N -0.464 119.452 119.914 0.003 0.000 2.851 24 V HA 0.380 4.501 4.120 0.001 0.000 0.307 24 V C 0.091 176.204 176.094 0.032 0.000 1.129 24 V CA -0.775 61.523 62.300 -0.003 0.000 0.932 24 V CB 1.627 33.447 31.823 -0.005 0.000 1.024 24 V HN 0.279 nan 8.190 nan 0.000 0.426 25 S N 2.150 117.856 115.700 0.009 0.000 2.558 25 S HA -0.013 4.458 4.470 0.001 0.000 0.288 25 S C 1.193 175.860 174.600 0.112 0.000 1.318 25 S CA 0.677 58.920 58.200 0.071 0.000 1.056 25 S CB 0.866 64.089 63.200 0.039 0.000 0.853 25 S HN 0.911 nan 8.310 nan 0.000 0.505 26 Q N 2.591 122.475 119.800 0.141 0.000 2.112 26 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 26 Q C 1.413 177.510 176.000 0.161 0.000 0.987 26 Q CA 1.976 57.856 55.803 0.128 0.000 0.858 26 Q CB -0.165 28.634 28.738 0.101 0.000 0.905 26 Q HN 0.858 nan 8.270 nan 0.000 0.420 27 Q N -0.173 119.779 119.800 0.253 0.000 2.515 27 Q HA 0.074 4.415 4.340 0.001 0.000 0.212 27 Q C 1.100 177.322 176.000 0.369 0.000 0.970 27 Q CA 0.549 56.544 55.803 0.319 0.000 0.941 27 Q CB 0.289 29.232 28.738 0.342 0.000 0.998 27 Q HN 0.400 nan 8.270 nan 0.000 0.518 28 L N -0.664 120.687 121.223 0.214 0.000 2.693 28 L HA 0.228 4.569 4.340 0.001 0.000 0.235 28 L C -0.047 176.855 176.870 0.053 0.000 1.127 28 L CA -0.246 54.644 54.840 0.083 0.000 0.914 28 L CB 0.298 42.292 42.059 -0.107 0.000 1.193 28 L HN 0.167 nan 8.230 nan 0.000 0.502 29 L N 2.676 123.946 121.223 0.079 0.000 2.490 29 L HA 0.121 4.462 4.340 0.001 0.000 0.274 29 L C -1.865 175.041 176.870 0.061 0.000 1.201 29 L CA -1.458 53.417 54.840 0.059 0.000 0.869 29 L CB 0.035 42.136 42.059 0.071 0.000 1.123 29 L HN -0.149 nan 8.230 nan 0.000 0.484 30 P HA 0.122 nan 4.420 nan 0.000 0.275 30 P C -0.822 176.533 177.300 0.092 0.000 1.227 30 P CA -0.172 62.959 63.100 0.051 0.000 0.781 30 P CB 1.291 33.000 31.700 0.015 0.000 0.906 31 I N 5.448 126.111 120.570 0.154 0.000 2.503 31 I HA 0.096 4.267 4.170 0.001 0.000 0.277 31 I C 0.856 177.152 176.117 0.297 0.000 1.078 31 I CA -0.334 61.050 61.300 0.140 0.000 1.184 31 I CB -0.657 37.307 38.000 -0.060 0.000 1.353 31 I HN 0.555 nan 8.210 nan 0.000 0.490 32 Y N 5.302 125.650 120.300 0.079 0.000 2.820 32 Y HA -0.451 4.100 4.550 0.001 0.000 0.471 32 Y C 0.994 176.940 175.900 0.076 0.000 1.152 32 Y CA 2.295 60.440 58.100 0.074 0.000 2.705 32 Y CB -0.894 37.616 38.460 0.084 0.000 1.167 32 Y HN 0.641 nan 8.280 nan 0.000 0.617 33 D N 1.963 122.262 120.400 -0.169 0.000 2.395 33 D HA 0.223 4.864 4.640 0.001 0.000 0.213 33 D C -0.023 176.250 176.300 -0.045 0.000 1.110 33 D CA 0.658 54.496 54.000 -0.269 0.000 0.835 33 D CB -0.010 40.564 40.800 -0.376 0.000 0.965 33 D HN 0.696 nan 8.370 nan 0.000 0.505 34 K N -1.020 119.381 120.400 0.000 0.000 2.568 34 K HA 0.437 4.758 4.320 0.001 0.000 0.273 34 K C -3.392 173.127 176.600 -0.136 0.000 0.951 34 K CA -1.698 54.482 56.287 -0.178 0.000 0.854 34 K CB 1.755 34.162 32.500 -0.155 0.000 1.424 34 K HN -0.318 nan 8.250 nan 0.000 0.427 35 P HA -0.093 nan 4.420 nan 0.000 0.267 35 P C 0.630 178.018 177.300 0.145 0.000 1.200 35 P CA -0.124 62.911 63.100 -0.107 0.000 0.772 35 P CB 0.689 32.296 31.700 -0.155 0.000 0.855 36 M N 3.493 123.235 119.600 0.237 0.000 2.106 36 M HA -0.193 4.288 4.480 0.001 0.000 0.259 36 M C 1.863 178.419 176.300 0.426 0.000 1.068 36 M CA 1.902 57.405 55.300 0.338 0.000 1.100 36 M CB -0.489 32.226 32.600 0.192 0.000 1.351 36 M HN 0.296 nan 8.290 nan 0.000 0.404 37 I N -0.188 120.605 120.570 0.372 0.000 2.567 37 I HA -0.310 3.861 4.170 0.001 0.000 0.257 37 I C 1.439 177.806 176.117 0.417 0.000 1.184 37 I CA 1.097 62.609 61.300 0.354 0.000 1.451 37 I CB -0.185 38.029 38.000 0.356 0.000 1.089 37 I HN 0.315 nan 8.210 nan 0.000 0.441 38 Y N 0.186 120.598 120.300 0.186 0.000 2.315 38 Y HA -0.259 4.292 4.550 0.001 0.000 0.288 38 Y C 2.100 177.966 175.900 -0.057 0.000 1.154 38 Y CA 1.208 59.332 58.100 0.040 0.000 1.229 38 Y CB -1.146 37.260 38.460 -0.090 0.000 0.980 38 Y HN 0.269 nan 8.280 nan 0.000 0.540 39 Y N 0.076 120.529 120.300 0.256 0.000 2.109 39 Y HA -0.133 4.418 4.550 0.002 0.000 0.285 39 Y C 0.069 176.024 175.900 0.092 0.000 1.131 39 Y CA 1.369 59.568 58.100 0.164 0.000 1.121 39 Y CB -2.110 36.436 38.460 0.142 0.000 0.987 39 Y HN 0.039 nan 8.280 nan 0.000 0.495 40 P HA -0.159 nan 4.420 nan 0.000 0.220 40 P C 1.782 179.115 177.300 0.057 0.000 1.148 40 P CA 1.222 64.358 63.100 0.060 0.000 0.803 40 P CB 0.022 31.730 31.700 0.013 0.000 0.782 41 L N 0.462 121.737 121.223 0.086 0.000 2.046 41 L HA -0.094 4.246 4.340 0.001 0.000 0.208 41 L C 2.410 179.314 176.870 0.057 0.000 1.077 41 L CA 2.018 56.898 54.840 0.068 0.000 0.747 41 L CB -1.478 40.633 42.059 0.086 0.000 0.896 41 L HN -0.152 nan 8.230 nan 0.000 0.432 42 S N -1.008 114.714 115.700 0.037 0.000 2.382 42 S HA -0.188 4.283 4.470 0.001 0.000 0.228 42 S C 1.786 176.425 174.600 0.066 0.000 1.027 42 S CA 1.659 59.873 58.200 0.023 0.000 0.991 42 S CB -0.547 62.654 63.200 0.001 0.000 0.823 42 S HN 0.623 nan 8.310 nan 0.000 0.469 43 T N 3.013 117.616 114.554 0.081 0.000 2.684 43 T HA -0.025 4.326 4.350 0.001 0.000 0.267 43 T C 1.751 176.508 174.700 0.096 0.000 1.036 43 T CA 1.095 63.248 62.100 0.088 0.000 1.148 43 T CB -0.484 68.414 68.868 0.051 0.000 0.863 43 T HN 0.267 nan 8.240 nan 0.000 0.436 44 L N 0.153 121.425 121.223 0.081 0.000 2.046 44 L HA -0.102 4.239 4.340 0.001 0.000 0.208 44 L C 2.708 179.667 176.870 0.150 0.000 1.077 44 L CA 1.389 56.292 54.840 0.105 0.000 0.747 44 L CB -0.585 41.514 42.059 0.067 0.000 0.896 44 L HN 0.325 nan 8.230 nan 0.000 0.432 45 M N -0.585 119.108 119.600 0.154 0.000 2.159 45 M HA -0.220 4.261 4.480 0.001 0.000 0.263 45 M C 2.194 178.615 176.300 0.200 0.000 1.063 45 M CA 1.685 57.129 55.300 0.240 0.000 1.110 45 M CB -0.338 32.398 32.600 0.227 0.000 1.374 45 M HN 0.219 nan 8.290 nan 0.000 0.411 46 L N -0.428 120.866 121.223 0.117 0.000 2.275 46 L HA -0.073 4.268 4.340 0.001 0.000 0.215 46 L C 2.439 179.369 176.870 0.101 0.000 1.119 46 L CA 0.508 55.395 54.840 0.078 0.000 0.790 46 L CB -0.596 41.497 42.059 0.057 0.000 0.919 46 L HN 0.265 nan 8.230 nan 0.000 0.443 47 A N -0.568 122.340 122.820 0.146 0.000 2.251 47 A HA 0.320 4.641 4.320 0.001 0.000 0.209 47 A C 1.766 179.452 177.584 0.170 0.000 1.187 47 A CA 0.693 52.828 52.037 0.163 0.000 0.823 47 A CB -0.349 18.818 19.000 0.277 0.000 0.846 47 A HN 0.486 nan 8.150 nan 0.000 0.486 48 G N -0.863 108.058 108.800 0.203 0.000 2.157 48 G HA2 -0.218 3.743 3.960 0.001 0.000 0.248 48 G HA3 -0.218 3.743 3.960 0.001 0.000 0.248 48 G C 0.115 175.122 174.900 0.178 0.000 0.979 48 G CA 0.201 45.440 45.100 0.232 0.000 0.650 48 G HN 0.466 nan 8.290 nan 0.000 0.529 49 I N 0.659 121.334 120.570 0.174 0.000 2.396 49 I HA 0.323 4.494 4.170 0.001 0.000 0.289 49 I C 1.550 177.713 176.117 0.078 0.000 1.056 49 I CA -0.257 61.116 61.300 0.121 0.000 1.365 49 I CB 0.938 39.020 38.000 0.137 0.000 1.407 49 I HN 0.070 nan 8.210 nan 0.000 0.509 50 R N 2.542 123.040 120.500 -0.003 0.000 2.469 50 R HA 0.102 4.443 4.340 0.001 0.000 0.250 50 R C -0.342 175.954 176.300 -0.006 0.000 0.909 50 R CA -0.149 55.909 56.100 -0.071 0.000 1.050 50 R CB 0.438 30.571 30.300 -0.277 0.000 1.256 50 R HN 0.524 nan 8.270 nan 0.000 0.550 51 D N 1.311 121.743 120.400 0.054 0.000 2.443 51 D HA 0.333 4.974 4.640 0.001 0.000 0.221 51 D C -0.810 175.644 176.300 0.256 0.000 1.097 51 D CA -0.118 53.963 54.000 0.135 0.000 0.865 51 D CB 0.354 41.225 40.800 0.119 0.000 1.034 51 D HN 0.005 nan 8.370 nan 0.000 0.511 52 I N 3.039 123.674 120.570 0.108 0.000 2.647 52 I HA 0.324 4.495 4.170 0.001 0.000 0.295 52 I C -0.989 174.853 176.117 -0.458 0.000 1.078 52 I CA -1.335 59.926 61.300 -0.064 0.000 1.048 52 I CB 2.262 40.222 38.000 -0.067 0.000 1.239 52 I HN 0.223 nan 8.210 nan 0.000 0.421 53 L N 7.262 128.017 121.223 -0.781 0.000 2.305 53 L HA 0.606 4.947 4.340 0.001 0.000 0.284 53 L C -0.980 175.557 176.870 -0.555 0.000 1.013 53 L CA -0.013 54.276 54.840 -0.918 0.000 0.819 53 L CB 1.082 42.315 42.059 -1.376 0.000 1.227 53 L HN 0.393 nan 8.230 nan 0.000 0.417 54 I N 6.485 126.725 120.570 -0.550 0.000 2.321 54 I HA 0.373 4.544 4.170 0.001 0.000 0.291 54 I C -0.465 175.496 176.117 -0.260 0.000 0.998 54 I CA -0.344 60.713 61.300 -0.406 0.000 1.227 54 I CB 1.276 39.002 38.000 -0.458 0.000 1.368 54 I HN 0.522 nan 8.210 nan 0.000 0.466 55 I N 5.543 125.982 120.570 -0.219 0.000 2.378 55 I HA 0.397 4.568 4.170 0.001 0.000 0.291 55 I C 0.122 176.173 176.117 -0.110 0.000 0.992 55 I CA 0.054 61.273 61.300 -0.135 0.000 1.154 55 I CB 1.830 39.743 38.000 -0.145 0.000 1.315 55 I HN 0.538 nan 8.210 nan 0.000 0.448 56 S N 3.062 118.754 115.700 -0.013 0.000 2.840 56 S HA 0.578 5.049 4.470 0.001 0.000 0.307 56 S C -0.296 174.353 174.600 0.082 0.000 1.180 56 S CA -0.460 57.770 58.200 0.050 0.000 0.846 56 S CB 1.695 65.011 63.200 0.195 0.000 1.233 56 S HN 0.715 nan 8.310 nan 0.000 0.548 57 T N 0.751 115.374 114.554 0.116 0.000 2.788 57 T HA 0.402 4.753 4.350 0.001 0.000 0.287 57 T C -1.712 173.034 174.700 0.077 0.000 1.007 57 T CA -1.017 61.132 62.100 0.082 0.000 1.005 57 T CB 0.539 69.457 68.868 0.084 0.000 1.012 57 T HN 0.443 nan 8.240 nan 0.000 0.530 58 P HA -0.159 nan 4.420 nan 0.000 0.215 58 P C 1.184 178.505 177.300 0.035 0.000 1.153 58 P CA 1.375 64.498 63.100 0.039 0.000 0.853 58 P CB 0.102 31.818 31.700 0.026 0.000 0.788 59 Q N 0.104 119.925 119.800 0.036 0.000 2.079 59 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 59 Q C 1.948 177.957 176.000 0.015 0.000 0.974 59 Q CA 1.548 57.362 55.803 0.019 0.000 0.840 59 Q CB -0.941 27.808 28.738 0.018 0.000 0.898 59 Q HN 0.343 nan 8.270 nan 0.000 0.430 60 D N -0.699 119.735 120.400 0.057 0.000 2.289 60 D HA -0.016 4.625 4.640 0.001 0.000 0.207 60 D C 1.457 177.837 176.300 0.132 0.000 0.966 60 D CA 0.866 54.898 54.000 0.053 0.000 0.868 60 D CB -0.093 40.803 40.800 0.161 0.000 0.943 60 D HN 0.194 nan 8.370 nan 0.000 0.514 61 T N 2.058 116.728 114.554 0.194 0.000 2.699 61 T HA -0.114 4.237 4.350 0.001 0.000 0.268 61 T C -0.756 173.975 174.700 0.052 0.000 1.036 61 T CA 1.379 63.617 62.100 0.230 0.000 1.147 61 T CB -1.017 67.941 68.868 0.149 0.000 0.862 61 T HN 0.276 nan 8.240 nan 0.000 0.446 62 P HA -0.050 nan 4.420 nan 0.000 0.221 62 P C 1.375 178.582 177.300 -0.155 0.000 1.150 62 P CA 0.966 63.991 63.100 -0.124 0.000 0.800 62 P CB 0.001 31.649 31.700 -0.086 0.000 0.787 63 R N -0.450 119.951 120.500 -0.166 0.000 2.073 63 R HA -0.054 4.287 4.340 0.001 0.000 0.234 63 R C 2.496 178.627 176.300 -0.280 0.000 1.134 63 R CA 1.212 57.155 56.100 -0.262 0.000 0.952 63 R CB -1.508 28.553 30.300 -0.399 0.000 0.850 63 R HN 0.284 nan 8.270 nan 0.000 0.433 64 F N 1.620 121.549 119.950 -0.035 0.000 2.161 64 F HA -0.206 4.322 4.527 0.001 0.000 0.300 64 F C 2.927 178.676 175.800 -0.085 0.000 1.089 64 F CA 1.430 59.452 58.000 0.036 0.000 1.282 64 F CB -0.349 38.758 39.000 0.178 0.000 1.010 64 F HN 0.156 nan 8.300 nan 0.000 0.485 65 Q N 0.461 120.085 119.800 -0.293 0.000 2.119 65 Q HA -0.273 4.068 4.340 0.001 0.000 0.201 65 Q C 2.274 178.146 176.000 -0.214 0.000 0.972 65 Q CA 1.593 57.048 55.803 -0.580 0.000 0.847 65 Q CB -0.188 28.070 28.738 -0.801 0.000 0.903 65 Q HN 0.538 nan 8.270 nan 0.000 0.433 66 Q N 0.064 119.769 119.800 -0.158 0.000 2.084 66 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 66 Q C 2.101 178.068 176.000 -0.056 0.000 0.978 66 Q CA 1.251 56.992 55.803 -0.104 0.000 0.844 66 Q CB -0.149 28.526 28.738 -0.106 0.000 0.898 66 Q HN 0.521 nan 8.270 nan 0.000 0.426 67 L N 0.052 121.264 121.223 -0.018 0.000 2.005 67 L HA -0.140 4.201 4.340 0.001 0.000 0.207 67 L C 2.005 178.921 176.870 0.076 0.000 1.072 67 L CA 1.401 56.277 54.840 0.060 0.000 0.744 67 L CB -0.074 42.069 42.059 0.139 0.000 0.895 67 L HN 0.391 nan 8.230 nan 0.000 0.433 68 L N -1.381 119.899 121.223 0.095 0.000 2.463 68 L HA 0.269 4.610 4.340 0.001 0.000 0.219 68 L C 1.411 178.226 176.870 -0.092 0.000 1.088 68 L CA 0.397 55.233 54.840 -0.007 0.000 0.849 68 L CB -0.397 41.763 42.059 0.168 0.000 1.012 68 L HN 0.470 nan 8.230 nan 0.000 0.468 69 G N 2.023 110.815 108.800 -0.014 0.000 2.564 69 G HA2 -0.384 3.577 3.960 0.001 0.000 0.273 69 G HA3 -0.384 3.577 3.960 0.001 0.000 0.273 69 G C 0.270 175.224 174.900 0.089 0.000 1.242 69 G CA 0.374 45.459 45.100 -0.025 0.000 0.951 69 G HN 0.485 nan 8.290 nan 0.000 0.564 70 D N 1.008 121.419 120.400 0.018 0.000 2.340 70 D HA 0.361 5.002 4.640 0.001 0.000 0.217 70 D C 1.807 178.083 176.300 -0.040 0.000 1.081 70 D CA 1.056 55.079 54.000 0.039 0.000 0.842 70 D CB -0.425 40.389 40.800 0.024 0.000 0.934 70 D HN 2.219 nan 8.370 nan 0.000 0.511 71 G N 0.950 109.670 108.800 -0.133 0.000 2.196 71 G HA2 -0.421 3.539 3.960 0.001 0.000 0.268 71 G HA3 -0.421 3.539 3.960 0.001 0.000 0.268 71 G C 1.256 176.082 174.900 -0.123 0.000 0.975 71 G CA 1.193 46.173 45.100 -0.200 0.000 0.648 71 G HN 0.649 nan 8.290 nan 0.000 0.538 72 S N 0.361 116.005 115.700 -0.093 0.000 2.419 72 S HA -0.195 4.276 4.470 0.001 0.000 0.233 72 S C 2.157 176.744 174.600 -0.021 0.000 1.016 72 S CA 1.717 59.898 58.200 -0.033 0.000 0.974 72 S CB -0.271 62.915 63.200 -0.023 0.000 0.786 72 S HN 0.928 nan 8.310 nan 0.000 0.492 73 Q N 0.050 119.771 119.800 -0.133 0.000 2.291 73 Q HA -0.104 4.237 4.340 0.001 0.000 0.206 73 Q C 0.572 176.653 176.000 0.136 0.000 0.976 73 Q CA 0.933 56.683 55.803 -0.088 0.000 0.875 73 Q CB -0.536 28.049 28.738 -0.254 0.000 0.927 73 Q HN 0.835 nan 8.270 nan 0.000 0.450 74 W N 0.291 121.643 121.300 0.086 0.000 2.966 74 W HA 0.520 5.181 4.660 0.001 0.000 0.406 74 W C 0.667 177.292 176.519 0.177 0.000 1.027 74 W CA -0.447 56.976 57.345 0.131 0.000 1.930 74 W CB -0.126 29.400 29.460 0.110 0.000 1.144 74 W HN 0.369 nan 8.180 nan 0.000 0.626 75 G N 1.299 110.267 108.800 0.280 0.000 2.176 75 G HA2 -0.293 3.668 3.960 0.001 0.000 0.252 75 G HA3 -0.293 3.668 3.960 0.001 0.000 0.252 75 G C -0.056 174.861 174.900 0.028 0.000 1.024 75 G CA 0.307 45.502 45.100 0.158 0.000 0.755 75 G HN 0.206 nan 8.290 nan 0.000 0.507 76 L N -0.959 120.309 121.223 0.075 0.000 2.299 76 L HA 0.672 5.013 4.340 0.001 0.000 0.268 76 L C 0.202 177.071 176.870 -0.002 0.000 1.012 76 L CA -1.330 53.520 54.840 0.018 0.000 0.816 76 L CB 1.516 43.639 42.059 0.106 0.000 1.355 76 L HN 0.103 nan 8.230 nan 0.000 0.457 77 N N 1.468 120.164 118.700 -0.008 0.000 2.576 77 N HA 0.421 5.162 4.740 0.001 0.000 0.269 77 N C -1.674 173.818 175.510 -0.029 0.000 1.058 77 N CA -0.272 52.775 53.050 -0.005 0.000 0.860 77 N CB 0.786 39.283 38.487 0.017 0.000 1.249 77 N HN 0.464 nan 8.380 nan 0.000 0.525 78 L N 2.218 123.400 121.223 -0.067 0.000 2.317 78 L HA 0.511 4.852 4.340 0.001 0.000 0.281 78 L C 0.267 176.990 176.870 -0.245 0.000 1.024 78 L CA -0.657 54.068 54.840 -0.192 0.000 0.810 78 L CB 1.788 43.732 42.059 -0.190 0.000 1.240 78 L HN 0.316 nan 8.230 nan 0.000 0.427 79 Q N 1.811 121.351 119.800 -0.433 0.000 2.458 79 Q HA 0.598 4.939 4.340 0.001 0.000 0.282 79 Q C -1.781 173.817 176.000 -0.670 0.000 1.106 79 Q CA -0.857 54.741 55.803 -0.342 0.000 0.814 79 Q CB 2.950 31.550 28.738 -0.230 0.000 1.425 79 Q HN 0.349 nan 8.270 nan 0.000 0.437 80 Y N -0.107 120.130 120.300 -0.105 0.000 2.499 80 Y HA 0.607 5.158 4.550 0.001 0.000 0.347 80 Y C -0.433 175.417 175.900 -0.084 0.000 0.987 80 Y CA -0.853 57.191 58.100 -0.093 0.000 1.044 80 Y CB 2.250 40.689 38.460 -0.034 0.000 1.245 80 Y HN 0.410 nan 8.280 nan 0.000 0.461 81 K N 0.778 121.204 120.400 0.043 0.000 2.527 81 K HA 0.729 5.050 4.320 0.001 0.000 0.260 81 K C -1.996 174.619 176.600 0.025 0.000 0.937 81 K CA -0.671 55.625 56.287 0.015 0.000 0.826 81 K CB 2.148 34.622 32.500 -0.044 0.000 1.359 81 K HN 0.488 nan 8.250 nan 0.000 0.434 82 V N 2.988 122.918 119.914 0.027 0.000 2.617 82 V HA 0.281 4.402 4.120 0.001 0.000 0.298 82 V C -0.348 175.751 176.094 0.007 0.000 1.048 82 V CA -0.461 61.856 62.300 0.028 0.000 0.964 82 V CB 1.490 33.333 31.823 0.033 0.000 1.004 82 V HN 0.744 nan 8.190 nan 0.000 0.466 83 Q N 5.346 125.151 119.800 0.007 0.000 2.394 83 Q HA 0.330 4.671 4.340 0.001 0.000 0.259 83 Q C -2.074 173.931 176.000 0.008 0.000 1.021 83 Q CA -1.671 54.129 55.803 -0.004 0.000 0.805 83 Q CB 2.028 30.756 28.738 -0.016 0.000 1.226 83 Q HN 0.453 nan 8.270 nan 0.000 0.476 84 P HA -0.164 nan 4.420 nan 0.000 0.215 84 P C -0.443 176.864 177.300 0.012 0.000 1.157 84 P CA 1.194 64.301 63.100 0.011 0.000 0.874 84 P CB 0.296 32.000 31.700 0.008 0.000 0.790 85 S N -3.455 112.249 115.700 0.007 0.000 2.540 85 S HA 0.436 4.907 4.470 0.001 0.000 0.275 85 S C -2.954 171.648 174.600 0.002 0.000 1.123 85 S CA -1.862 56.343 58.200 0.008 0.000 0.907 85 S CB 1.792 64.996 63.200 0.007 0.000 1.081 85 S HN -0.120 nan 8.310 nan 0.000 0.476 86 P HA 0.202 nan 4.420 nan 0.000 0.238 86 P C -0.611 176.686 177.300 -0.005 0.000 1.729 86 P CA -0.011 63.087 63.100 -0.002 0.000 1.055 86 P CB -0.379 31.321 31.700 0.000 0.000 1.980 87 D N 0.985 121.381 120.400 -0.007 0.000 2.324 87 D HA 0.199 4.839 4.640 0.001 0.000 0.235 87 D C 1.330 177.626 176.300 -0.007 0.000 1.095 87 D CA 0.773 54.770 54.000 -0.006 0.000 0.871 87 D CB 0.173 40.970 40.800 -0.005 0.000 0.906 87 D HN 0.434 nan 8.370 nan 0.000 0.522 88 G N -0.135 108.659 108.800 -0.010 0.000 2.402 88 G HA2 -0.139 3.821 3.960 0.001 0.000 0.666 88 G HA3 -0.139 3.821 3.960 0.001 0.000 0.666 88 G C 0.465 175.353 174.900 -0.021 0.000 1.402 88 G CA -0.839 44.256 45.100 -0.007 0.000 0.920 88 G HN 0.097 nan 8.290 nan 0.000 0.651 89 L N 0.820 122.034 121.223 -0.015 0.000 2.079 89 L HA -0.146 4.195 4.340 0.001 0.000 0.210 89 L C 3.241 180.069 176.870 -0.070 0.000 1.081 89 L CA 2.334 57.148 54.840 -0.043 0.000 0.752 89 L CB -0.688 41.358 42.059 -0.022 0.000 0.896 89 L HN 0.906 nan 8.230 nan 0.000 0.433 90 A N -0.641 122.181 122.820 0.005 0.000 2.067 90 A HA -0.242 4.079 4.320 0.001 0.000 0.219 90 A C 2.229 179.846 177.584 0.054 0.000 1.158 90 A CA 1.289 53.389 52.037 0.104 0.000 0.661 90 A CB -0.492 18.561 19.000 0.088 0.000 0.801 90 A HN 0.497 nan 8.150 nan 0.000 0.452 91 Q N -0.584 119.201 119.800 -0.025 0.000 2.437 91 Q HA -0.060 4.281 4.340 0.001 0.000 0.210 91 Q C 1.997 177.928 176.000 -0.115 0.000 0.972 91 Q CA 0.854 56.635 55.803 -0.038 0.000 0.903 91 Q CB -0.305 28.412 28.738 -0.035 0.000 0.967 91 Q HN 0.677 nan 8.270 nan 0.000 0.486 92 A N -0.005 122.653 122.820 -0.269 0.000 1.940 92 A HA -0.171 4.150 4.320 0.001 0.000 0.219 92 A C 1.483 178.792 177.584 -0.458 0.000 1.176 92 A CA 1.145 52.922 52.037 -0.434 0.000 0.631 92 A CB -0.738 17.865 19.000 -0.662 0.000 0.814 92 A HN 0.505 nan 8.150 nan 0.000 0.446 93 F N -0.448 119.488 119.950 -0.024 0.000 2.456 93 F HA 0.067 4.595 4.527 0.001 0.000 0.298 93 F C 1.941 177.737 175.800 -0.007 0.000 1.104 93 F CA 0.616 58.608 58.000 -0.013 0.000 1.435 93 F CB -0.264 38.702 39.000 -0.056 0.000 1.078 93 F HN 0.128 nan 8.300 nan 0.000 0.546 94 I N -0.251 120.375 120.570 0.092 0.000 2.339 94 I HA -0.202 3.969 4.170 0.001 0.000 0.245 94 I C 2.207 178.341 176.117 0.029 0.000 1.096 94 I CA 1.100 62.435 61.300 0.057 0.000 1.408 94 I CB -0.351 37.669 38.000 0.034 0.000 1.092 94 I HN 0.033 nan 8.210 nan 0.000 0.423 95 I N 0.908 121.475 120.570 -0.005 0.000 2.286 95 I HA -0.192 3.979 4.170 0.001 0.000 0.248 95 I C 2.213 178.334 176.117 0.006 0.000 1.115 95 I CA 1.574 62.866 61.300 -0.014 0.000 1.392 95 I CB -0.520 37.451 38.000 -0.048 0.000 1.065 95 I HN 0.263 nan 8.210 nan 0.000 0.418 96 G N -0.317 108.494 108.800 0.018 0.000 3.141 96 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 96 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 96 G C 1.264 176.264 174.900 0.167 0.000 1.170 96 G CA -0.068 45.096 45.100 0.106 0.000 0.769 96 G HN 0.412 nan 8.290 nan 0.000 0.546 97 E N 0.713 120.975 120.200 0.104 0.000 2.086 97 E HA -0.259 4.092 4.350 0.001 0.000 0.200 97 E C 1.997 178.622 176.600 0.042 0.000 1.012 97 E CA 1.593 58.038 56.400 0.075 0.000 0.812 97 E CB -0.147 29.579 29.700 0.044 0.000 0.743 97 E HN 0.586 nan 8.360 nan 0.000 0.453 98 E N -0.763 119.469 120.200 0.052 0.000 2.072 98 E HA -0.191 4.160 4.350 0.001 0.000 0.191 98 E C 1.911 178.542 176.600 0.051 0.000 0.985 98 E CA 1.047 57.464 56.400 0.030 0.000 0.801 98 E CB -0.257 29.468 29.700 0.043 0.000 0.750 98 E HN 0.365 nan 8.360 nan 0.000 0.452 99 F N 1.293 121.228 119.950 -0.026 0.000 2.095 99 F HA -0.177 4.351 4.527 0.001 0.000 0.298 99 F C 1.877 177.668 175.800 -0.015 0.000 1.104 99 F CA 1.451 59.437 58.000 -0.023 0.000 1.232 99 F CB -0.235 38.748 39.000 -0.028 0.000 0.987 99 F HN -0.012 nan 8.300 nan 0.000 0.475 100 I N -0.018 120.434 120.570 -0.196 0.000 2.315 100 I HA -0.051 4.120 4.170 0.001 0.000 0.248 100 I C 2.139 178.115 176.117 -0.234 0.000 1.117 100 I CA 0.875 62.012 61.300 -0.271 0.000 1.404 100 I CB -1.239 36.763 38.000 0.003 0.000 1.071 100 I HN 0.467 nan 8.210 nan 0.000 0.419 101 G N 1.119 109.798 108.800 -0.201 0.000 2.629 101 G HA2 -0.342 3.619 3.960 0.001 0.000 0.313 101 G HA3 -0.342 3.619 3.960 0.001 0.000 0.313 101 G C 0.582 175.281 174.900 -0.334 0.000 1.217 101 G CA 0.581 45.498 45.100 -0.306 0.000 0.994 101 G HN 0.451 nan 8.290 nan 0.000 0.549 102 H N 2.224 121.269 119.070 -0.042 0.000 2.542 102 H HA 0.284 4.841 4.556 0.001 0.000 0.283 102 H C 0.172 175.487 175.328 -0.021 0.000 1.059 102 H CA 0.407 56.442 56.048 -0.023 0.000 1.162 102 H CB 0.191 29.942 29.762 -0.018 0.000 1.539 102 H HN 0.421 nan 8.280 nan 0.000 0.543 103 D N 0.801 121.222 120.400 0.034 0.000 2.432 103 D HA 0.098 4.739 4.640 0.001 0.000 0.258 103 D C 0.122 176.444 176.300 0.037 0.000 1.146 103 D CA -0.328 53.683 54.000 0.020 0.000 1.015 103 D CB 1.229 42.003 40.800 -0.043 0.000 1.107 103 D HN 0.031 nan 8.370 nan 0.000 0.529 104 D N -0.402 120.031 120.400 0.055 0.000 2.344 104 D HA 0.305 4.946 4.640 0.001 0.000 0.244 104 D C -0.421 175.939 176.300 0.100 0.000 1.134 104 D CA 0.089 54.147 54.000 0.096 0.000 0.930 104 D CB 0.965 41.830 40.800 0.108 0.000 1.175 104 D HN 0.153 nan 8.370 nan 0.000 0.437 105 C N 0.993 120.386 119.300 0.155 0.000 2.985 105 C HA 0.747 5.208 4.460 0.001 0.000 0.332 105 C C -0.813 174.273 174.990 0.160 0.000 1.164 105 C CA -0.396 58.726 59.018 0.173 0.000 1.347 105 C CB 0.504 28.389 27.740 0.243 0.000 1.764 105 C HN 0.666 nan 8.230 nan 0.000 0.489 106 A N 3.602 126.427 122.820 0.007 0.000 2.282 106 A HA 0.867 5.188 4.320 0.001 0.000 0.319 106 A C -1.168 176.411 177.584 -0.008 0.000 1.121 106 A CA -0.478 51.383 52.037 -0.293 0.000 0.836 106 A CB 1.119 19.637 19.000 -0.804 0.000 1.146 106 A HN 1.374 nan 8.150 nan 0.000 0.494 107 L N 1.839 123.093 121.223 0.052 0.000 2.381 107 L HA 0.758 5.099 4.340 0.001 0.000 0.274 107 L C -1.085 175.865 176.870 0.133 0.000 0.988 107 L CA -0.510 54.429 54.840 0.165 0.000 0.824 107 L CB 1.747 44.027 42.059 0.368 0.000 1.263 107 L HN 0.671 nan 8.230 nan 0.000 0.410 108 V N 5.982 125.917 119.914 0.035 0.000 2.789 108 V HA 0.564 4.685 4.120 0.001 0.000 0.311 108 V C -0.619 175.482 176.094 0.011 0.000 1.073 108 V CA -0.734 61.563 62.300 -0.005 0.000 0.921 108 V CB 2.224 33.993 31.823 -0.090 0.000 1.009 108 V HN 0.770 nan 8.190 nan 0.000 0.426 109 L N 5.193 126.432 121.223 0.028 0.000 2.371 109 L HA 0.393 4.734 4.340 0.001 0.000 0.272 109 L C 1.795 178.665 176.870 -0.001 0.000 1.124 109 L CA 0.416 55.279 54.840 0.039 0.000 0.816 109 L CB 1.060 43.180 42.059 0.103 0.000 1.129 109 L HN 0.845 nan 8.230 nan 0.000 0.448 110 G N 0.813 109.605 108.800 -0.013 0.000 2.535 110 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 110 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 110 G C 0.615 175.543 174.900 0.046 0.000 1.122 110 G CA 0.539 45.633 45.100 -0.010 0.000 0.769 110 G HN 0.864 nan 8.290 nan 0.000 0.549 111 D N -1.040 119.387 120.400 0.046 0.000 2.501 111 D HA 0.025 4.666 4.640 0.001 0.000 0.226 111 D C 0.145 176.470 176.300 0.042 0.000 1.198 111 D CA -0.705 53.325 54.000 0.050 0.000 0.830 111 D CB -0.537 40.289 40.800 0.043 0.000 1.014 111 D HN 0.100 nan 8.370 nan 0.000 0.496 112 N N 1.388 120.101 118.700 0.022 0.000 2.414 112 N HA 0.221 4.962 4.740 0.001 0.000 0.256 112 N C -0.902 174.545 175.510 -0.104 0.000 1.029 112 N CA -0.259 52.777 53.050 -0.024 0.000 0.948 112 N CB 0.771 39.134 38.487 -0.206 0.000 1.102 112 N HN 0.112 nan 8.380 nan 0.000 0.496 113 I N 4.924 125.491 120.570 -0.005 0.000 2.411 113 I HA 0.334 4.505 4.170 0.001 0.000 0.284 113 I C -0.565 175.707 176.117 0.257 0.000 1.012 113 I CA -0.584 60.747 61.300 0.052 0.000 1.119 113 I CB 0.979 38.938 38.000 -0.068 0.000 1.261 113 I HN 0.280 nan 8.210 nan 0.000 0.448 114 F N 5.397 125.452 119.950 0.174 0.000 2.480 114 F HA 0.487 5.014 4.527 0.001 0.000 0.329 114 F C -0.611 175.353 175.800 0.272 0.000 1.091 114 F CA -1.118 56.964 58.000 0.136 0.000 0.972 114 F CB 2.279 41.264 39.000 -0.024 0.000 1.150 114 F HN 0.367 nan 8.300 nan 0.000 0.467 115 Y N 1.644 122.167 120.300 0.371 0.000 2.421 115 Y HA 0.731 5.282 4.550 0.001 0.000 0.339 115 Y C -0.650 175.460 175.900 0.350 0.000 0.996 115 Y CA -0.790 57.521 58.100 0.351 0.000 1.046 115 Y CB 1.985 40.688 38.460 0.405 0.000 1.226 115 Y HN 0.713 nan 8.280 nan 0.000 0.445 116 G N 4.064 112.456 108.800 -0.680 0.000 2.340 116 G HA2 0.022 3.982 3.960 0.001 0.000 0.298 116 G HA3 0.022 3.982 3.960 0.001 0.000 0.298 116 G C -0.710 173.970 174.900 -0.368 0.000 1.498 116 G CA -0.320 44.440 45.100 -0.568 0.000 0.847 116 G HN 0.918 nan 8.290 nan 0.000 0.594 117 H N -0.315 118.451 119.070 -0.507 0.000 2.253 117 H HA -0.057 4.500 4.556 0.001 0.000 0.296 117 H C 0.182 175.442 175.328 -0.114 0.000 1.074 117 H CA 1.791 57.672 56.048 -0.280 0.000 1.263 117 H CB 0.428 30.029 29.762 -0.268 0.000 1.363 117 H HN 0.271 nan 8.280 nan 0.000 0.489 118 D N 0.653 120.815 120.400 -0.396 0.000 3.123 118 D HA 0.078 4.719 4.640 0.001 0.000 0.305 118 D C 1.201 177.482 176.300 -0.033 0.000 1.373 118 D CA -0.193 53.586 54.000 -0.367 0.000 0.889 118 D CB 0.499 41.064 40.800 -0.391 0.000 1.070 118 D HN 0.234 nan 8.370 nan 0.000 0.494 119 L N 1.314 122.565 121.223 0.046 0.000 2.012 119 L HA -0.040 4.301 4.340 0.001 0.000 0.210 119 L C -0.865 175.984 176.870 -0.035 0.000 1.073 119 L CA 2.165 57.015 54.840 0.017 0.000 0.748 119 L CB -0.805 41.273 42.059 0.032 0.000 0.891 119 L HN 0.110 nan 8.230 nan 0.000 0.431 120 P HA -0.177 nan 4.420 nan 0.000 0.215 120 P C 1.167 178.444 177.300 -0.038 0.000 1.153 120 P CA 1.528 64.613 63.100 -0.025 0.000 0.853 120 P CB 0.061 31.746 31.700 -0.024 0.000 0.788 121 K N -0.452 119.917 120.400 -0.051 0.000 2.097 121 K HA -0.052 4.269 4.320 0.001 0.000 0.205 121 K C 2.031 178.612 176.600 -0.033 0.000 1.050 121 K CA 0.913 57.173 56.287 -0.046 0.000 0.938 121 K CB -1.514 30.951 32.500 -0.058 0.000 0.718 121 K HN 0.110 nan 8.250 nan 0.000 0.442 122 L N 0.129 121.339 121.223 -0.021 0.000 2.079 122 L HA -0.115 4.226 4.340 0.001 0.000 0.210 122 L C 1.854 178.763 176.870 0.065 0.000 1.081 122 L CA 1.518 56.360 54.840 0.003 0.000 0.752 122 L CB -0.052 41.954 42.059 -0.089 0.000 0.896 122 L HN 0.294 nan 8.230 nan 0.000 0.433 123 M N -1.397 118.203 119.600 0.000 0.000 2.541 123 M HA -0.105 4.376 4.480 0.001 0.000 0.252 123 M C 1.795 177.994 176.300 -0.168 0.000 1.125 123 M CA 0.506 55.782 55.300 -0.039 0.000 1.091 123 M CB -0.067 32.486 32.600 -0.078 0.000 1.420 123 M HN 0.226 nan 8.290 nan 0.000 0.486 124 E N 1.526 121.666 120.200 -0.101 0.000 2.097 124 E HA -0.226 4.125 4.350 0.001 0.000 0.196 124 E C 1.994 178.516 176.600 -0.130 0.000 1.000 124 E CA 1.680 58.020 56.400 -0.100 0.000 0.804 124 E CB 0.092 29.756 29.700 -0.060 0.000 0.740 124 E HN 0.500 nan 8.360 nan 0.000 0.454 125 A N 1.021 123.760 122.820 -0.135 0.000 1.902 125 A HA -0.095 4.225 4.320 0.001 0.000 0.217 125 A C 2.389 179.850 177.584 -0.205 0.000 1.181 125 A CA 1.785 53.737 52.037 -0.142 0.000 0.623 125 A CB -0.780 18.140 19.000 -0.133 0.000 0.818 125 A HN 0.427 nan 8.150 nan 0.000 0.443 126 A N -0.491 122.132 122.820 -0.328 0.000 1.877 126 A HA -0.042 4.279 4.320 0.001 0.000 0.216 126 A C 2.221 179.541 177.584 -0.440 0.000 1.186 126 A CA 1.867 53.606 52.037 -0.496 0.000 0.620 126 A CB -1.032 17.409 19.000 -0.932 0.000 0.822 126 A HN 0.419 nan 8.150 nan 0.000 0.443 127 V N 1.082 120.727 119.914 -0.448 0.000 2.392 127 V HA -0.233 3.888 4.120 0.001 0.000 0.249 127 V C 1.832 177.902 176.094 -0.041 0.000 1.059 127 V CA 2.080 64.293 62.300 -0.144 0.000 1.051 127 V CB -0.767 31.015 31.823 -0.068 0.000 0.658 127 V HN 0.592 nan 8.190 nan 0.000 0.455 128 N N -0.368 118.288 118.700 -0.072 0.000 2.336 128 N HA 0.021 4.762 4.740 0.001 0.000 0.189 128 N C 0.811 176.301 175.510 -0.033 0.000 1.113 128 N CA 0.002 53.031 53.050 -0.036 0.000 0.858 128 N CB 0.185 38.649 38.487 -0.038 0.000 0.970 128 N HN 0.467 nan 8.380 nan 0.000 0.471 129 K N 1.992 122.360 120.400 -0.053 0.000 2.472 129 K HA -0.062 4.258 4.320 0.001 0.000 0.280 129 K C 1.042 177.638 176.600 -0.007 0.000 1.028 129 K CA 0.135 56.397 56.287 -0.042 0.000 1.045 129 K CB 0.730 33.190 32.500 -0.066 0.000 0.902 129 K HN -0.064 nan 8.250 nan 0.000 0.478 130 E N 1.241 121.440 120.200 -0.002 0.000 2.051 130 E HA -0.115 4.235 4.350 0.001 0.000 0.192 130 E C 0.292 176.910 176.600 0.029 0.000 0.991 130 E CA 1.147 57.554 56.400 0.012 0.000 0.799 130 E CB 0.112 29.816 29.700 0.007 0.000 0.748 130 E HN 0.727 nan 8.360 nan 0.000 0.449 131 S N -2.635 113.085 115.700 0.033 0.000 2.596 131 S HA 0.670 5.141 4.470 0.001 0.000 0.270 131 S C 0.219 174.863 174.600 0.073 0.000 1.155 131 S CA -0.184 58.055 58.200 0.065 0.000 0.827 131 S CB 2.304 65.543 63.200 0.065 0.000 1.130 131 S HN 0.404 nan 8.310 nan 0.000 0.467 132 G N 0.436 109.325 108.800 0.148 0.000 2.416 132 G HA2 0.480 4.441 3.960 0.001 0.000 0.203 132 G HA3 0.480 4.441 3.960 0.001 0.000 0.203 132 G C -0.367 174.438 174.900 -0.159 0.000 1.227 132 G CA -0.206 44.982 45.100 0.147 0.000 1.041 132 G HN 2.231 nan 8.290 nan 0.000 0.546 133 A N -1.861 120.735 122.820 -0.374 0.000 2.587 133 A HA 0.974 5.295 4.320 0.001 0.000 0.293 133 A C -0.414 176.974 177.584 -0.328 0.000 1.087 133 A CA 0.633 52.339 52.037 -0.552 0.000 0.692 133 A CB 1.805 20.140 19.000 -1.108 0.000 1.291 133 A HN 1.781 nan 8.150 nan 0.000 0.407 134 T N 0.849 115.219 114.554 -0.306 0.000 2.921 134 T HA 0.638 4.989 4.350 0.001 0.000 0.297 134 T C -0.415 174.121 174.700 -0.273 0.000 1.013 134 T CA -0.183 61.740 62.100 -0.295 0.000 0.990 134 T CB 1.198 69.859 68.868 -0.345 0.000 1.023 134 T HN 1.749 nan 8.240 nan 0.000 0.447 135 V N -0.062 119.655 119.914 -0.328 0.000 3.126 135 V HA 0.931 5.051 4.120 0.001 0.000 0.314 135 V C -1.661 174.152 176.094 -0.469 0.000 1.138 135 V CA -1.237 60.946 62.300 -0.197 0.000 1.034 135 V CB 1.780 33.623 31.823 0.033 0.000 1.075 135 V HN 0.698 nan 8.190 nan 0.000 0.442 136 F N 0.908 120.787 119.950 -0.118 0.000 2.507 136 F HA 0.878 5.406 4.527 0.001 0.000 0.325 136 F C 0.516 176.259 175.800 -0.096 0.000 1.116 136 F CA -0.371 57.551 58.000 -0.130 0.000 0.930 136 F CB 1.936 40.804 39.000 -0.220 0.000 1.146 136 F HN 0.895 nan 8.300 nan 0.000 0.447 137 A N 3.190 126.097 122.820 0.145 0.000 2.305 137 A HA 0.706 5.027 4.320 0.001 0.000 0.322 137 A C -2.012 175.773 177.584 0.336 0.000 1.187 137 A CA -0.563 51.622 52.037 0.247 0.000 0.825 137 A CB 0.653 19.875 19.000 0.370 0.000 1.164 137 A HN 0.743 nan 8.150 nan 0.000 0.498 138 Y N 2.033 122.443 120.300 0.184 0.000 2.421 138 Y HA 0.348 4.898 4.550 0.001 0.000 0.339 138 Y C -0.156 175.837 175.900 0.154 0.000 0.996 138 Y CA -0.679 57.526 58.100 0.175 0.000 1.046 138 Y CB 1.324 39.829 38.460 0.075 0.000 1.226 138 Y HN 0.813 nan 8.280 nan 0.000 0.445 139 H N 5.861 124.671 119.070 -0.432 0.000 2.899 139 H HA 0.464 5.021 4.556 0.001 0.000 0.303 139 H C -0.786 174.341 175.328 -0.335 0.000 1.042 139 H CA 0.673 56.365 56.048 -0.593 0.000 1.479 139 H CB 0.376 29.736 29.762 -0.670 0.000 1.493 139 H HN 0.625 nan 8.280 nan 0.000 0.534 140 V N 2.553 122.358 119.914 -0.182 0.000 3.126 140 V HA 0.280 4.401 4.120 0.001 0.000 0.314 140 V C 0.894 176.991 176.094 0.006 0.000 1.138 140 V CA -0.963 61.355 62.300 0.030 0.000 1.034 140 V CB 1.957 33.790 31.823 0.016 0.000 1.075 140 V HN 0.711 nan 8.190 nan 0.000 0.442 141 N N 0.916 119.663 118.700 0.078 0.000 2.354 141 N HA -0.039 4.702 4.740 0.001 0.000 0.179 141 N C 0.290 175.837 175.510 0.062 0.000 1.021 141 N CA 1.186 54.281 53.050 0.074 0.000 0.887 141 N CB 0.049 38.579 38.487 0.072 0.000 0.974 141 N HN 0.975 nan 8.380 nan 0.000 0.437 142 D N -1.499 118.961 120.400 0.100 0.000 2.502 142 D HA 0.251 4.892 4.640 0.001 0.000 0.301 142 D C -2.300 174.133 176.300 0.222 0.000 1.202 142 D CA -1.846 52.232 54.000 0.130 0.000 0.878 142 D CB 1.047 41.922 40.800 0.125 0.000 1.062 142 D HN 0.073 nan 8.370 nan 0.000 0.499 143 P HA -0.167 nan 4.420 nan 0.000 0.218 143 P C 0.976 178.412 177.300 0.226 0.000 1.148 143 P CA 1.298 64.522 63.100 0.206 0.000 0.822 143 P CB 0.361 32.109 31.700 0.080 0.000 0.784 144 E N -0.161 120.118 120.200 0.131 0.000 2.171 144 E HA -0.195 4.156 4.350 0.001 0.000 0.197 144 E C 1.746 178.370 176.600 0.041 0.000 0.997 144 E CA 1.156 57.601 56.400 0.076 0.000 0.810 144 E CB -0.853 28.871 29.700 0.039 0.000 0.738 144 E HN 0.321 nan 8.360 nan 0.000 0.467 145 R N -0.701 119.803 120.500 0.006 0.000 2.307 145 R HA 0.090 4.431 4.340 0.001 0.000 0.199 145 R C -0.071 175.980 176.300 -0.414 0.000 1.000 145 R CA 0.390 56.337 56.100 -0.255 0.000 1.023 145 R CB 0.115 30.122 30.300 -0.488 0.000 0.908 145 R HN 0.208 nan 8.270 nan 0.000 0.473 146 Y N -1.506 118.853 120.300 0.099 0.000 2.693 146 Y HA 0.491 5.042 4.550 0.001 0.000 0.331 146 Y C 0.903 176.889 175.900 0.143 0.000 1.092 146 Y CA -1.543 56.648 58.100 0.152 0.000 1.131 146 Y CB 0.504 39.104 38.460 0.234 0.000 1.318 146 Y HN -0.161 nan 8.280 nan 0.000 0.510 147 G N 0.465 109.487 108.800 0.370 0.000 2.403 147 G HA2 0.474 4.435 3.960 0.001 0.000 0.259 147 G HA3 0.474 4.435 3.960 0.001 0.000 0.259 147 G C -1.309 173.738 174.900 0.245 0.000 1.244 147 G CA -0.230 45.023 45.100 0.254 0.000 0.849 147 G HN 0.337 nan 8.290 nan 0.000 0.532 148 V N 2.545 122.561 119.914 0.170 0.000 2.555 148 V HA 0.499 4.620 4.120 0.001 0.000 0.302 148 V C -0.178 175.960 176.094 0.072 0.000 1.038 148 V CA -0.869 61.517 62.300 0.142 0.000 0.887 148 V CB 1.720 33.618 31.823 0.125 0.000 0.991 148 V HN 0.580 nan 8.190 nan 0.000 0.434 149 V N 5.020 124.960 119.914 0.043 0.000 2.409 149 V HA 0.557 4.678 4.120 0.001 0.000 0.291 149 V C -0.145 175.790 176.094 -0.266 0.000 1.020 149 V CA -0.245 61.965 62.300 -0.150 0.000 0.848 149 V CB 1.567 33.243 31.823 -0.245 0.000 0.990 149 V HN 1.054 nan 8.190 nan 0.000 0.430 150 E N 6.014 126.049 120.200 -0.276 0.000 2.216 150 E HA 0.472 4.823 4.350 0.001 0.000 0.279 150 E C -1.634 174.746 176.600 -0.366 0.000 0.997 150 E CA -0.534 55.762 56.400 -0.174 0.000 0.817 150 E CB 1.221 30.897 29.700 -0.040 0.000 1.096 150 E HN 0.593 nan 8.360 nan 0.000 0.393 151 F N 2.485 122.430 119.950 -0.007 0.000 2.492 151 F HA 0.231 4.759 4.527 0.001 0.000 0.327 151 F C 0.476 176.267 175.800 -0.015 0.000 1.079 151 F CA -0.844 57.131 58.000 -0.041 0.000 0.967 151 F CB 1.177 40.113 39.000 -0.108 0.000 1.169 151 F HN 0.515 nan 8.300 nan 0.000 0.472 152 D N 0.414 120.912 120.400 0.164 0.000 2.478 152 D HA 0.163 4.804 4.640 0.001 0.000 0.269 152 D C 0.733 177.087 176.300 0.090 0.000 1.232 152 D CA -0.385 53.673 54.000 0.097 0.000 1.059 152 D CB 0.393 41.227 40.800 0.057 0.000 1.104 152 D HN 0.437 nan 8.370 nan 0.000 0.566 153 Q N -0.702 119.132 119.800 0.057 0.000 2.152 153 Q HA -0.106 4.235 4.340 0.001 0.000 0.206 153 Q C 2.177 178.191 176.000 0.025 0.000 0.985 153 Q CA 3.138 58.964 55.803 0.038 0.000 0.863 153 Q CB -1.160 27.595 28.738 0.028 0.000 0.904 153 Q HN 0.687 nan 8.270 nan 0.000 0.422 154 K N 0.079 120.496 120.400 0.028 0.000 2.365 154 K HA 0.281 4.601 4.320 0.001 0.000 0.199 154 K C 1.516 178.122 176.600 0.009 0.000 1.045 154 K CA 1.070 57.366 56.287 0.015 0.000 0.962 154 K CB -0.781 31.730 32.500 0.017 0.000 0.759 154 K HN 0.536 nan 8.250 nan 0.000 0.469 155 G N -0.829 107.992 108.800 0.035 0.000 2.176 155 G HA2 -0.181 3.780 3.960 0.001 0.000 0.232 155 G HA3 -0.181 3.780 3.960 0.001 0.000 0.232 155 G C 0.446 175.450 174.900 0.173 0.000 0.986 155 G CA 0.312 45.419 45.100 0.012 0.000 0.643 155 G HN 0.665 nan 8.290 nan 0.000 0.522 156 T N 1.448 116.100 114.554 0.163 0.000 2.869 156 T HA 0.598 4.949 4.350 0.001 0.000 0.295 156 T C 0.737 175.532 174.700 0.158 0.000 0.987 156 T CA 0.491 62.682 62.100 0.152 0.000 1.109 156 T CB 1.683 70.588 68.868 0.062 0.000 0.932 156 T HN 1.362 nan 8.240 nan 0.000 0.518 157 A N 2.782 125.629 122.820 0.045 0.000 2.438 157 A HA 0.357 4.678 4.320 0.001 0.000 0.280 157 A C 1.348 178.830 177.584 -0.170 0.000 1.160 157 A CA -0.597 51.257 52.037 -0.304 0.000 0.821 157 A CB -0.334 18.440 19.000 -0.377 0.000 1.101 157 A HN 0.935 nan 8.150 nan 0.000 0.515 158 V N 0.888 120.703 119.914 -0.166 0.000 3.660 158 V HA 0.347 4.468 4.120 0.001 0.000 0.276 158 V C 0.552 176.599 176.094 -0.077 0.000 1.317 158 V CA 0.853 63.103 62.300 -0.083 0.000 1.097 158 V CB -1.346 30.454 31.823 -0.037 0.000 0.863 158 V HN 1.226 nan 8.190 nan 0.000 0.438 159 S N -0.415 115.216 115.700 -0.115 0.000 2.567 159 S HA 0.794 5.265 4.470 0.001 0.000 0.270 159 S C -1.445 173.109 174.600 -0.076 0.000 1.152 159 S CA -0.766 57.393 58.200 -0.070 0.000 0.835 159 S CB 2.038 65.214 63.200 -0.040 0.000 1.115 159 S HN 0.240 nan 8.310 nan 0.000 0.459 160 L N 1.050 122.256 121.223 -0.027 0.000 2.470 160 L HA 0.637 4.978 4.340 0.001 0.000 0.268 160 L C -0.924 175.962 176.870 0.026 0.000 0.964 160 L CA -0.411 54.430 54.840 0.001 0.000 0.839 160 L CB 2.184 44.257 42.059 0.023 0.000 1.276 160 L HN 0.814 nan 8.230 nan 0.000 0.403 161 E N 1.759 121.986 120.200 0.044 0.000 2.293 161 E HA 0.349 4.699 4.350 0.001 0.000 0.270 161 E C -1.398 175.247 176.600 0.075 0.000 0.879 161 E CA -0.933 55.498 56.400 0.051 0.000 0.756 161 E CB 3.204 32.930 29.700 0.044 0.000 1.208 161 E HN 0.335 nan 8.360 nan 0.000 0.428 162 E N 2.702 122.943 120.200 0.069 0.000 2.081 162 E HA 0.095 4.446 4.350 0.001 0.000 0.281 162 E C -1.066 175.574 176.600 0.067 0.000 0.986 162 E CA -0.358 56.091 56.400 0.082 0.000 0.796 162 E CB 0.229 29.970 29.700 0.069 0.000 1.085 162 E HN 0.392 nan 8.360 nan 0.000 0.398 163 K N 4.105 124.554 120.400 0.082 0.000 3.730 163 K HA -0.145 4.176 4.320 0.001 0.000 0.276 163 K C -2.186 174.441 176.600 0.045 0.000 0.904 163 K CA 0.591 56.912 56.287 0.057 0.000 0.741 163 K CB -1.363 31.149 32.500 0.020 0.000 1.542 163 K HN 0.558 nan 8.250 nan 0.000 0.446 164 P HA -0.017 nan 4.420 nan 0.000 0.271 164 P C 0.821 178.143 177.300 0.037 0.000 1.218 164 P CA -0.120 63.006 63.100 0.043 0.000 0.780 164 P CB 0.790 32.520 31.700 0.049 0.000 0.901 165 L N 1.173 122.412 121.223 0.027 0.000 2.217 165 L HA -0.065 4.276 4.340 0.001 0.000 0.211 165 L C 1.314 178.200 176.870 0.027 0.000 1.107 165 L CA 1.358 56.212 54.840 0.023 0.000 0.783 165 L CB -0.376 41.694 42.059 0.017 0.000 0.919 165 L HN 0.431 nan 8.230 nan 0.000 0.442 166 Q N 0.189 120.006 119.800 0.029 0.000 2.788 166 Q HA 0.290 4.631 4.340 0.001 0.000 0.261 166 Q C -2.305 173.717 176.000 0.037 0.000 1.029 166 Q CA -1.883 53.938 55.803 0.031 0.000 0.848 166 Q CB 0.978 29.732 28.738 0.026 0.000 1.185 166 Q HN 0.021 nan 8.270 nan 0.000 0.482 167 P HA -0.087 nan 4.420 nan 0.000 0.262 167 P C 0.117 177.448 177.300 0.052 0.000 1.182 167 P CA 0.365 63.497 63.100 0.053 0.000 0.761 167 P CB 0.699 32.432 31.700 0.056 0.000 0.795 168 K N 0.920 121.354 120.400 0.057 0.000 2.487 168 K HA 0.091 4.412 4.320 0.001 0.000 0.192 168 K C 0.731 177.385 176.600 0.090 0.000 1.027 168 K CA 0.400 56.724 56.287 0.061 0.000 1.054 168 K CB 0.090 32.617 32.500 0.046 0.000 0.824 168 K HN 0.630 nan 8.250 nan 0.000 0.510 169 S N -1.467 114.293 115.700 0.099 0.000 2.655 169 S HA 0.215 4.686 4.470 0.001 0.000 0.266 169 S C -0.739 173.891 174.600 0.049 0.000 1.149 169 S CA -1.026 57.261 58.200 0.145 0.000 0.818 169 S CB 0.738 64.117 63.200 0.299 0.000 1.130 169 S HN -0.000 nan 8.310 nan 0.000 0.476 170 N N -0.063 118.579 118.700 -0.097 0.000 2.235 170 N HA 0.202 4.943 4.740 0.001 0.000 0.209 170 N C -1.297 173.857 175.510 -0.594 0.000 1.122 170 N CA 0.215 53.004 53.050 -0.434 0.000 0.845 170 N CB 0.114 38.092 38.487 -0.848 0.000 1.004 170 N HN 0.528 nan 8.380 nan 0.000 0.499 171 Y N 1.105 121.377 120.300 -0.046 0.000 2.404 171 Y HA 0.418 4.969 4.550 0.001 0.000 0.344 171 Y C 0.587 176.549 175.900 0.104 0.000 0.970 171 Y CA -0.799 57.343 58.100 0.070 0.000 1.180 171 Y CB 0.878 39.509 38.460 0.284 0.000 1.138 171 Y HN -0.068 nan 8.280 nan 0.000 0.510 172 A N 3.068 126.001 122.820 0.188 0.000 2.316 172 A HA 0.629 4.950 4.320 0.001 0.000 0.284 172 A C -0.626 177.069 177.584 0.186 0.000 1.115 172 A CA -0.667 51.484 52.037 0.191 0.000 0.812 172 A CB 0.526 19.539 19.000 0.022 0.000 1.064 172 A HN 0.532 nan 8.150 nan 0.000 0.489 173 V N 3.229 123.261 119.914 0.196 0.000 2.385 173 V HA 0.282 4.403 4.120 0.001 0.000 0.269 173 V C 1.178 177.282 176.094 0.017 0.000 1.043 173 V CA 0.142 62.519 62.300 0.127 0.000 0.906 173 V CB 0.494 32.443 31.823 0.211 0.000 0.995 173 V HN 1.146 nan 8.190 nan 0.000 0.467 174 T N 2.337 116.713 114.554 -0.296 0.000 2.667 174 T HA 0.179 4.530 4.350 0.001 0.000 0.305 174 T C 1.281 175.724 174.700 -0.429 0.000 1.022 174 T CA 0.172 61.868 62.100 -0.673 0.000 0.995 174 T CB 0.762 69.078 68.868 -0.920 0.000 1.026 174 T HN 0.764 nan 8.240 nan 0.000 0.527 175 G N -0.340 108.267 108.800 -0.322 0.000 3.379 175 G HA2 0.394 4.355 3.960 0.001 0.000 0.253 175 G HA3 0.394 4.355 3.960 0.001 0.000 0.253 175 G C -0.239 174.408 174.900 -0.421 0.000 1.262 175 G CA -0.277 44.706 45.100 -0.193 0.000 0.959 175 G HN 0.639 nan 8.290 nan 0.000 0.524 176 L N 0.443 121.274 121.223 -0.653 0.000 2.349 176 L HA 0.731 5.072 4.340 0.001 0.000 0.278 176 L C -1.714 174.930 176.870 -0.377 0.000 0.996 176 L CA -1.730 52.888 54.840 -0.370 0.000 0.825 176 L CB 1.193 43.126 42.059 -0.211 0.000 1.243 176 L HN 0.114 nan 8.230 nan 0.000 0.412 177 Y N 4.356 124.666 120.300 0.016 0.000 2.492 177 Y HA 0.634 5.185 4.550 0.001 0.000 0.346 177 Y C -1.057 174.575 175.900 -0.445 0.000 0.997 177 Y CA -0.756 57.279 58.100 -0.108 0.000 1.025 177 Y CB 1.848 40.246 38.460 -0.104 0.000 1.263 177 Y HN 0.364 nan 8.280 nan 0.000 0.454 178 F N 2.425 122.183 119.950 -0.321 0.000 2.449 178 F HA 0.573 5.101 4.527 0.001 0.000 0.342 178 F C -0.909 174.528 175.800 -0.606 0.000 1.127 178 F CA -1.266 56.561 58.000 -0.289 0.000 0.975 178 F CB 0.967 39.897 39.000 -0.115 0.000 1.146 178 F HN 0.367 nan 8.300 nan 0.000 0.444 179 Y N 1.031 121.367 120.300 0.060 0.000 2.524 179 Y HA 0.393 4.944 4.550 0.001 0.000 0.344 179 Y C -0.064 175.843 175.900 0.012 0.000 1.012 179 Y CA -1.353 56.702 58.100 -0.075 0.000 1.068 179 Y CB 1.462 39.832 38.460 -0.149 0.000 1.249 179 Y HN 0.552 nan 8.280 nan 0.000 0.468 180 D N -0.826 119.705 120.400 0.217 0.000 2.466 180 D HA 0.014 4.655 4.640 0.001 0.000 0.262 180 D C 0.488 176.884 176.300 0.159 0.000 1.177 180 D CA -0.555 53.549 54.000 0.173 0.000 1.035 180 D CB 0.362 41.264 40.800 0.169 0.000 1.105 180 D HN 0.610 nan 8.370 nan 0.000 0.551 181 N N -0.867 117.900 118.700 0.112 0.000 2.443 181 N HA -0.184 4.557 4.740 0.001 0.000 0.184 181 N C 1.280 176.820 175.510 0.051 0.000 1.037 181 N CA 1.012 54.110 53.050 0.081 0.000 0.896 181 N CB 0.047 38.586 38.487 0.086 0.000 0.959 181 N HN 0.486 nan 8.380 nan 0.000 0.442 182 S N -0.386 115.350 115.700 0.060 0.000 2.507 182 S HA -0.055 4.416 4.470 0.001 0.000 0.235 182 S C 1.957 176.503 174.600 -0.090 0.000 0.988 182 S CA 0.446 58.639 58.200 -0.012 0.000 0.944 182 S CB -0.281 62.895 63.200 -0.039 0.000 0.762 182 S HN 0.153 nan 8.310 nan 0.000 0.526 183 V N 1.562 121.422 119.914 -0.090 0.000 2.490 183 V HA -0.125 3.996 4.120 0.001 0.000 0.250 183 V C 2.279 178.174 176.094 -0.331 0.000 1.061 183 V CA 1.780 63.878 62.300 -0.338 0.000 1.064 183 V CB -0.532 30.827 31.823 -0.773 0.000 0.670 183 V HN 0.508 nan 8.190 nan 0.000 0.461 184 V N 0.084 119.900 119.914 -0.163 0.000 2.287 184 V HA -0.242 3.879 4.120 0.001 0.000 0.248 184 V C 2.563 178.632 176.094 -0.042 0.000 1.053 184 V CA 2.425 64.702 62.300 -0.039 0.000 1.027 184 V CB -0.794 31.041 31.823 0.019 0.000 0.646 184 V HN 0.635 nan 8.190 nan 0.000 0.447 185 E N -0.183 119.982 120.200 -0.059 0.000 2.150 185 E HA -0.152 4.199 4.350 0.001 0.000 0.193 185 E C 2.114 178.666 176.600 -0.080 0.000 0.985 185 E CA 1.330 57.698 56.400 -0.053 0.000 0.814 185 E CB -0.298 29.373 29.700 -0.048 0.000 0.752 185 E HN 0.564 nan 8.360 nan 0.000 0.466 186 M N -0.522 118.998 119.600 -0.132 0.000 2.086 186 M HA -0.134 4.347 4.480 0.001 0.000 0.261 186 M C 2.330 178.568 176.300 -0.103 0.000 1.067 186 M CA 1.671 56.881 55.300 -0.151 0.000 1.116 186 M CB -0.366 32.090 32.600 -0.240 0.000 1.348 186 M HN 0.201 nan 8.290 nan 0.000 0.407 187 A N 0.774 123.538 122.820 -0.093 0.000 1.902 187 A HA -0.184 4.137 4.320 0.001 0.000 0.217 187 A C 2.076 179.660 177.584 0.000 0.000 1.181 187 A CA 1.815 53.843 52.037 -0.015 0.000 0.623 187 A CB -0.590 18.464 19.000 0.090 0.000 0.818 187 A HN 0.457 nan 8.150 nan 0.000 0.443 188 K N -0.228 120.170 120.400 -0.004 0.000 2.283 188 K HA -0.043 4.278 4.320 0.001 0.000 0.202 188 K C 0.761 177.353 176.600 -0.012 0.000 1.048 188 K CA 1.117 57.403 56.287 -0.001 0.000 0.948 188 K CB -0.062 32.437 32.500 -0.001 0.000 0.742 188 K HN 0.400 nan 8.250 nan 0.000 0.458 189 N N 0.341 119.026 118.700 -0.025 0.000 2.236 189 N HA 0.081 4.821 4.740 0.001 0.000 0.196 189 N C -0.072 175.421 175.510 -0.027 0.000 1.114 189 N CA 0.107 53.140 53.050 -0.028 0.000 0.859 189 N CB 0.534 38.998 38.487 -0.038 0.000 0.982 189 N HN 0.093 nan 8.380 nan 0.000 0.493 190 L N 1.551 122.759 121.223 -0.025 0.000 2.426 190 L HA 0.137 4.478 4.340 0.001 0.000 0.271 190 L C 0.493 177.355 176.870 -0.013 0.000 1.169 190 L CA 0.192 55.019 54.840 -0.022 0.000 0.836 190 L CB 0.663 42.711 42.059 -0.018 0.000 1.112 190 L HN -0.218 nan 8.230 nan 0.000 0.465 191 K N 4.322 124.715 120.400 -0.012 0.000 2.138 191 K HA 0.416 4.737 4.320 0.001 0.000 0.263 191 K C -2.228 174.369 176.600 -0.004 0.000 0.965 191 K CA -1.758 54.524 56.287 -0.008 0.000 0.868 191 K CB 0.977 33.472 32.500 -0.008 0.000 1.083 191 K HN 0.375 nan 8.250 nan 0.000 0.443 192 P HA -0.093 nan 4.420 nan 0.000 0.267 192 P C -0.266 177.035 177.300 0.000 0.000 1.201 192 P CA -0.008 63.092 63.100 -0.000 0.000 0.775 192 P CB 0.670 32.370 31.700 -0.000 0.000 0.854 193 S N 0.741 116.442 115.700 0.002 0.000 2.661 193 S HA 0.396 4.867 4.470 0.001 0.000 0.265 193 S C 1.630 176.231 174.600 0.003 0.000 1.225 193 S CA -0.113 58.089 58.200 0.004 0.000 0.986 193 S CB 0.288 63.493 63.200 0.007 0.000 1.008 193 S HN 0.544 nan 8.310 nan 0.000 0.565 194 A N 1.125 123.947 122.820 0.003 0.000 1.948 194 A HA -0.182 4.139 4.320 0.001 0.000 0.220 194 A C 2.201 179.785 177.584 0.001 0.000 1.177 194 A CA 1.836 53.875 52.037 0.002 0.000 0.636 194 A CB -1.011 17.991 19.000 0.003 0.000 0.815 194 A HN 0.937 nan 8.150 nan 0.000 0.449 195 R N -1.043 119.457 120.500 0.001 0.000 2.320 195 R HA 0.346 4.687 4.340 0.001 0.000 0.211 195 R C 0.933 177.232 176.300 -0.002 0.000 0.931 195 R CA 0.602 56.701 56.100 -0.002 0.000 1.071 195 R CB -0.771 29.527 30.300 -0.003 0.000 1.025 195 R HN 0.833 nan 8.270 nan 0.000 0.495 196 G N 0.637 109.437 108.800 -0.000 0.000 2.256 196 G HA2 -0.276 3.685 3.960 0.001 0.000 0.272 196 G HA3 -0.276 3.685 3.960 0.001 0.000 0.272 196 G C -0.657 174.243 174.900 -0.000 0.000 1.076 196 G CA 0.203 45.303 45.100 -0.000 0.000 0.882 196 G HN 0.536 nan 8.290 nan 0.000 0.497 197 E N -1.219 118.982 120.200 0.001 0.000 2.383 197 E HA 0.519 4.870 4.350 0.001 0.000 0.275 197 E C -0.031 176.572 176.600 0.004 0.000 0.918 197 E CA -1.116 55.285 56.400 0.002 0.000 0.764 197 E CB 1.593 31.295 29.700 0.003 0.000 1.252 197 E HN 0.159 nan 8.360 nan 0.000 0.449 198 L N 2.824 124.050 121.223 0.004 0.000 2.295 198 L HA 0.214 4.555 4.340 0.001 0.000 0.288 198 L C -0.028 176.848 176.870 0.011 0.000 1.079 198 L CA -0.429 54.415 54.840 0.007 0.000 0.830 198 L CB 0.108 42.173 42.059 0.009 0.000 1.200 198 L HN 0.282 nan 8.230 nan 0.000 0.438 199 E N 2.770 122.977 120.200 0.012 0.000 2.290 199 E HA 0.001 4.352 4.350 0.001 0.000 0.277 199 E C 0.832 177.442 176.600 0.017 0.000 1.035 199 E CA -0.176 56.235 56.400 0.020 0.000 0.873 199 E CB 2.098 31.812 29.700 0.025 0.000 1.029 199 E HN 0.462 nan 8.360 nan 0.000 0.419 200 I N 3.201 123.778 120.570 0.012 0.000 2.493 200 I HA -0.228 3.943 4.170 0.001 0.000 0.254 200 I C 1.774 177.907 176.117 0.027 0.000 1.160 200 I CA 1.550 62.834 61.300 -0.026 0.000 1.445 200 I CB -0.052 37.855 38.000 -0.153 0.000 1.086 200 I HN 0.411 nan 8.210 nan 0.000 0.433 201 T N 0.378 114.971 114.554 0.066 0.000 2.833 201 T HA -0.140 4.211 4.350 0.001 0.000 0.269 201 T C 1.504 176.245 174.700 0.068 0.000 1.054 201 T CA 1.567 63.723 62.100 0.094 0.000 1.135 201 T CB -0.299 68.629 68.868 0.099 0.000 0.869 201 T HN 0.378 nan 8.240 nan 0.000 0.466 202 D N 0.946 121.370 120.400 0.039 0.000 2.117 202 D HA 0.030 4.671 4.640 0.001 0.000 0.198 202 D C 2.082 178.391 176.300 0.014 0.000 0.982 202 D CA 0.661 54.673 54.000 0.020 0.000 0.828 202 D CB -0.288 40.514 40.800 0.002 0.000 0.967 202 D HN 0.356 nan 8.370 nan 0.000 0.464 203 I N 1.341 121.914 120.570 0.005 0.000 2.208 203 I HA -0.268 3.903 4.170 0.001 0.000 0.245 203 I C 1.898 178.107 176.117 0.153 0.000 1.097 203 I CA 0.873 62.167 61.300 -0.011 0.000 1.363 203 I CB -0.172 37.753 38.000 -0.126 0.000 1.051 203 I HN -0.039 nan 8.210 nan 0.000 0.413 204 N N 0.568 119.385 118.700 0.193 0.000 2.244 204 N HA -0.185 4.556 4.740 0.001 0.000 0.183 204 N C 1.860 177.489 175.510 0.199 0.000 1.016 204 N CA 0.967 54.182 53.050 0.274 0.000 0.866 204 N CB -0.423 38.204 38.487 0.233 0.000 0.980 204 N HN 0.364 nan 8.380 nan 0.000 0.430 205 R N 0.860 121.428 120.500 0.113 0.000 2.115 205 R HA 0.090 4.431 4.340 0.001 0.000 0.230 205 R C 2.105 178.435 176.300 0.050 0.000 1.111 205 R CA 0.553 56.693 56.100 0.067 0.000 0.976 205 R CB -0.109 30.213 30.300 0.036 0.000 0.870 205 R HN 0.142 nan 8.270 nan 0.000 0.445 206 I N -0.075 120.508 120.570 0.023 0.000 2.179 206 I HA -0.321 3.850 4.170 0.001 0.000 0.242 206 I C 1.718 177.801 176.117 -0.056 0.000 1.088 206 I CA 1.508 62.770 61.300 -0.063 0.000 1.357 206 I CB -0.356 37.544 38.000 -0.165 0.000 1.051 206 I HN 0.222 nan 8.210 nan 0.000 0.409 207 Y N 0.008 120.312 120.300 0.007 0.000 2.145 207 Y HA -0.311 4.239 4.550 0.001 0.000 0.286 207 Y C 2.702 178.608 175.900 0.010 0.000 1.145 207 Y CA 1.822 59.934 58.100 0.020 0.000 1.148 207 Y CB -0.307 38.191 38.460 0.063 0.000 0.981 207 Y HN 0.134 nan 8.280 nan 0.000 0.507 208 M N 0.462 120.168 119.600 0.177 0.000 2.080 208 M HA -0.285 4.196 4.480 0.001 0.000 0.260 208 M C 1.584 177.911 176.300 0.046 0.000 1.068 208 M CA 2.047 57.397 55.300 0.083 0.000 1.109 208 M CB -0.166 32.462 32.600 0.047 0.000 1.342 208 M HN 0.252 nan 8.290 nan 0.000 0.405 209 E N -0.162 120.056 120.200 0.030 0.000 2.338 209 E HA -0.193 4.158 4.350 0.001 0.000 0.197 209 E C 1.617 178.220 176.600 0.005 0.000 1.007 209 E CA 0.941 57.345 56.400 0.008 0.000 0.849 209 E CB -0.112 29.585 29.700 -0.005 0.000 0.774 209 E HN 0.735 nan 8.360 nan 0.000 0.506 210 Q N -0.434 119.374 119.800 0.012 0.000 2.360 210 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 210 Q C 0.886 176.902 176.000 0.027 0.000 0.915 210 Q CA 0.332 56.140 55.803 0.007 0.000 0.943 210 Q CB 0.849 29.581 28.738 -0.011 0.000 1.064 210 Q HN 0.346 nan 8.270 nan 0.000 0.511 211 G N 2.022 110.843 108.800 0.035 0.000 2.179 211 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 211 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 211 G C 0.534 175.462 174.900 0.046 0.000 1.010 211 G CA 0.402 45.520 45.100 0.031 0.000 0.736 211 G HN 0.374 nan 8.290 nan 0.000 0.513 212 R N -1.318 119.235 120.500 0.089 0.000 2.509 212 R HA 0.420 4.761 4.340 0.001 0.000 0.300 212 R C 0.355 176.715 176.300 0.101 0.000 0.985 212 R CA -0.377 55.794 56.100 0.118 0.000 1.092 212 R CB 0.673 31.102 30.300 0.214 0.000 1.237 212 R HN 0.324 nan 8.270 nan 0.000 0.546 213 L N 0.981 122.245 121.223 0.069 0.000 2.272 213 L HA 0.376 4.717 4.340 0.001 0.000 0.289 213 L C -0.617 176.226 176.870 -0.045 0.000 1.032 213 L CA -0.079 54.764 54.840 0.006 0.000 0.810 213 L CB 1.796 43.882 42.059 0.045 0.000 1.205 213 L HN -0.104 nan 8.230 nan 0.000 0.422 214 S N 3.636 119.274 115.700 -0.103 0.000 2.541 214 S HA 0.667 5.138 4.470 0.001 0.000 0.283 214 S C -0.649 173.853 174.600 -0.163 0.000 1.196 214 S CA -0.589 57.537 58.200 -0.123 0.000 1.062 214 S CB 1.644 64.746 63.200 -0.163 0.000 1.009 214 S HN 0.413 nan 8.310 nan 0.000 0.502 215 V N 2.781 122.626 119.914 -0.114 0.000 2.326 215 V HA 0.568 4.689 4.120 0.001 0.000 0.281 215 V C 0.123 176.141 176.094 -0.128 0.000 1.015 215 V CA -0.780 61.460 62.300 -0.102 0.000 0.823 215 V CB 0.955 32.809 31.823 0.051 0.000 1.009 215 V HN 0.980 nan 8.190 nan 0.000 0.436 216 A N 5.825 128.458 122.820 -0.312 0.000 2.309 216 A HA 0.729 5.050 4.320 0.001 0.000 0.290 216 A C -0.195 177.329 177.584 -0.100 0.000 1.206 216 A CA -0.438 51.438 52.037 -0.267 0.000 0.850 216 A CB 0.496 19.195 19.000 -0.501 0.000 1.118 216 A HN 0.865 nan 8.150 nan 0.000 0.523 217 M N 3.571 123.133 119.600 -0.063 0.000 2.188 217 M HA 0.362 4.843 4.480 0.001 0.000 0.354 217 M C -0.177 176.137 176.300 0.023 0.000 1.342 217 M CA 0.325 55.607 55.300 -0.030 0.000 1.117 217 M CB 0.238 32.766 32.600 -0.120 0.000 1.670 217 M HN 0.694 nan 8.290 nan 0.000 0.466 218 M N 5.816 125.456 119.600 0.067 0.000 2.047 218 M HA 0.476 4.957 4.480 0.001 0.000 0.342 218 M C 0.160 176.588 176.300 0.213 0.000 1.058 218 M CA -0.397 54.904 55.300 0.002 0.000 0.991 218 M CB 0.287 32.797 32.600 -0.150 0.000 1.474 218 M HN 0.873 nan 8.290 nan 0.000 0.419 219 G N 3.354 112.327 108.800 0.289 0.000 2.732 219 G HA2 0.034 3.995 3.960 0.001 0.000 0.244 219 G HA3 0.034 3.995 3.960 0.001 0.000 0.244 219 G C 0.597 175.627 174.900 0.216 0.000 1.226 219 G CA -0.546 44.687 45.100 0.221 0.000 0.860 219 G HN 0.989 nan 8.290 nan 0.000 0.583 220 R N -0.694 119.841 120.500 0.059 0.000 2.328 220 R HA 0.057 4.398 4.340 0.001 0.000 0.207 220 R C 1.922 178.287 176.300 0.109 0.000 1.056 220 R CA 1.096 57.203 56.100 0.011 0.000 1.016 220 R CB -0.211 30.045 30.300 -0.073 0.000 0.872 220 R HN 0.461 nan 8.270 nan 0.000 0.471 221 G N -0.113 108.739 108.800 0.086 0.000 2.598 221 G HA2 -0.091 3.870 3.960 0.001 0.000 0.215 221 G HA3 -0.091 3.870 3.960 0.001 0.000 0.215 221 G C -0.296 174.586 174.900 -0.030 0.000 1.131 221 G CA 0.038 45.135 45.100 -0.004 0.000 0.785 221 G HN 0.245 nan 8.290 nan 0.000 0.539 222 Y N -0.290 120.111 120.300 0.169 0.000 2.453 222 Y HA 0.609 5.160 4.550 0.001 0.000 0.326 222 Y C 0.388 176.476 175.900 0.313 0.000 1.186 222 Y CA -0.861 57.338 58.100 0.165 0.000 1.200 222 Y CB 1.857 40.345 38.460 0.047 0.000 1.247 222 Y HN 0.080 nan 8.280 nan 0.000 0.482 223 A N 1.648 124.726 122.820 0.432 0.000 2.331 223 A HA 0.518 4.839 4.320 0.001 0.000 0.320 223 A C -2.080 175.608 177.584 0.172 0.000 1.138 223 A CA -0.511 51.692 52.037 0.276 0.000 0.790 223 A CB 0.424 19.480 19.000 0.093 0.000 1.206 223 A HN 0.766 nan 8.150 nan 0.000 0.470 224 W N 5.306 126.437 121.300 -0.281 0.000 2.443 224 W HA 0.537 5.198 4.660 0.001 0.000 0.303 224 W C -1.533 174.875 176.519 -0.184 0.000 0.991 224 W CA -1.468 55.733 57.345 -0.240 0.000 1.522 224 W CB 0.320 29.381 29.460 -0.664 0.000 1.315 224 W HN 0.534 nan 8.180 nan 0.000 0.419 225 L N 5.592 126.743 121.223 -0.121 0.000 2.477 225 L HA 0.038 4.379 4.340 0.001 0.000 0.272 225 L C 0.826 177.482 176.870 -0.358 0.000 1.157 225 L CA 0.113 54.783 54.840 -0.284 0.000 0.889 225 L CB 0.125 42.022 42.059 -0.270 0.000 1.158 225 L HN 0.316 nan 8.230 nan 0.000 0.473 226 D N 1.810 121.993 120.400 -0.362 0.000 2.382 226 D HA 0.087 4.728 4.640 0.001 0.000 0.245 226 D C 0.755 176.931 176.300 -0.206 0.000 1.120 226 D CA 0.038 53.837 54.000 -0.335 0.000 0.890 226 D CB 1.089 41.741 40.800 -0.245 0.000 1.201 226 D HN 0.622 nan 8.370 nan 0.000 0.433 227 T N -0.391 114.064 114.554 -0.165 0.000 3.231 227 T HA 0.322 4.673 4.350 0.001 0.000 0.292 227 T C 1.395 176.045 174.700 -0.084 0.000 1.001 227 T CA -0.137 61.903 62.100 -0.101 0.000 0.920 227 T CB 0.328 69.153 68.868 -0.072 0.000 1.140 227 T HN 0.300 nan 8.240 nan 0.000 0.525 228 G N 1.889 110.627 108.800 -0.104 0.000 2.712 228 G HA2 0.314 4.275 3.960 0.001 0.000 0.212 228 G HA3 0.314 4.275 3.960 0.001 0.000 0.212 228 G C 0.667 175.486 174.900 -0.134 0.000 1.142 228 G CA 0.806 45.840 45.100 -0.110 0.000 0.789 228 G HN 0.793 nan 8.290 nan 0.000 0.535 229 T N -4.808 109.670 114.554 -0.126 0.000 2.883 229 T HA 0.398 4.749 4.350 0.001 0.000 0.296 229 T C 0.739 175.373 174.700 -0.110 0.000 1.117 229 T CA -0.712 61.282 62.100 -0.176 0.000 1.006 229 T CB 1.611 70.409 68.868 -0.117 0.000 1.191 229 T HN 0.030 nan 8.240 nan 0.000 0.508 230 H N 0.035 119.100 119.070 -0.008 0.000 2.387 230 H HA -0.057 4.500 4.556 0.001 0.000 0.299 230 H C 2.106 177.431 175.328 -0.005 0.000 1.090 230 H CA 1.990 58.037 56.048 -0.000 0.000 1.332 230 H CB -0.148 29.618 29.762 0.008 0.000 1.386 230 H HN 0.616 nan 8.280 nan 0.000 0.516 231 Q N 1.162 121.024 119.800 0.103 0.000 2.079 231 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 231 Q C 2.533 178.544 176.000 0.019 0.000 0.974 231 Q CA 1.943 57.778 55.803 0.052 0.000 0.840 231 Q CB -0.182 28.576 28.738 0.032 0.000 0.898 231 Q HN 0.454 nan 8.270 nan 0.000 0.430 232 S N -0.674 115.021 115.700 -0.009 0.000 2.402 232 S HA -0.082 4.389 4.470 0.001 0.000 0.229 232 S C 1.951 176.531 174.600 -0.033 0.000 1.021 232 S CA 0.902 59.080 58.200 -0.037 0.000 0.974 232 S CB -0.509 62.648 63.200 -0.072 0.000 0.800 232 S HN 0.432 nan 8.310 nan 0.000 0.484 233 L N 1.621 122.840 121.223 -0.006 0.000 2.017 233 L HA -0.034 4.307 4.340 0.001 0.000 0.208 233 L C 2.736 179.616 176.870 0.017 0.000 1.073 233 L CA 1.795 56.638 54.840 0.005 0.000 0.745 233 L CB -0.759 41.328 42.059 0.045 0.000 0.894 233 L HN 0.474 nan 8.230 nan 0.000 0.432 234 I N -2.819 117.770 120.570 0.032 0.000 2.546 234 I HA -0.169 4.002 4.170 0.001 0.000 0.255 234 I C 1.980 178.111 176.117 0.024 0.000 1.163 234 I CA 1.202 62.522 61.300 0.033 0.000 1.457 234 I CB -0.528 37.493 38.000 0.035 0.000 1.092 234 I HN 0.241 nan 8.210 nan 0.000 0.434 235 E N 2.057 122.266 120.200 0.015 0.000 2.106 235 E HA -0.129 4.222 4.350 0.001 0.000 0.192 235 E C 2.455 179.072 176.600 0.028 0.000 0.984 235 E CA 1.271 57.683 56.400 0.021 0.000 0.806 235 E CB -0.161 29.542 29.700 0.004 0.000 0.750 235 E HN 0.672 nan 8.360 nan 0.000 0.458 236 A N 1.045 123.854 122.820 -0.017 0.000 1.873 236 A HA -0.164 4.157 4.320 0.001 0.000 0.215 236 A C 2.358 179.956 177.584 0.023 0.000 1.186 236 A CA 1.554 53.566 52.037 -0.041 0.000 0.616 236 A CB -0.476 18.456 19.000 -0.112 0.000 0.823 236 A HN 0.116 nan 8.150 nan 0.000 0.442 237 S N 0.724 116.440 115.700 0.026 0.000 2.370 237 S HA -0.169 4.302 4.470 0.001 0.000 0.226 237 S C 1.901 176.494 174.600 -0.011 0.000 1.033 237 S CA 1.374 59.613 58.200 0.064 0.000 1.011 237 S CB -0.492 62.770 63.200 0.104 0.000 0.852 237 S HN 0.645 nan 8.310 nan 0.000 0.457 238 N N 0.675 119.370 118.700 -0.009 0.000 2.166 238 N HA -0.042 4.699 4.740 0.001 0.000 0.186 238 N C 1.475 176.940 175.510 -0.075 0.000 1.019 238 N CA 0.864 53.873 53.050 -0.069 0.000 0.856 238 N CB -0.445 38.029 38.487 -0.022 0.000 0.993 238 N HN 0.393 nan 8.380 nan 0.000 0.426 239 F N 2.074 121.940 119.950 -0.139 0.000 2.069 239 F HA -0.143 4.385 4.527 0.001 0.000 0.298 239 F C 2.147 177.821 175.800 -0.209 0.000 1.113 239 F CA 1.142 59.051 58.000 -0.151 0.000 1.214 239 F CB -0.098 38.833 39.000 -0.115 0.000 0.978 239 F HN -0.112 nan 8.300 nan 0.000 0.474 240 I N 0.665 121.263 120.570 0.046 0.000 2.226 240 I HA -0.256 3.915 4.170 0.001 0.000 0.245 240 I C 2.742 178.707 176.117 -0.254 0.000 1.100 240 I CA 1.465 62.741 61.300 -0.040 0.000 1.374 240 I CB -2.155 35.935 38.000 0.149 0.000 1.057 240 I HN 0.251 nan 8.210 nan 0.000 0.413 241 A N 0.385 122.898 122.820 -0.511 0.000 1.902 241 A HA -0.197 4.124 4.320 0.001 0.000 0.217 241 A C 2.437 179.742 177.584 -0.465 0.000 1.181 241 A CA 2.367 53.855 52.037 -0.916 0.000 0.623 241 A CB -1.073 17.177 19.000 -1.250 0.000 0.818 241 A HN 0.400 nan 8.150 nan 0.000 0.443 242 T N 0.350 114.681 114.554 -0.372 0.000 2.684 242 T HA -0.128 4.223 4.350 0.001 0.000 0.267 242 T C 1.796 176.322 174.700 -0.292 0.000 1.036 242 T CA 1.646 63.565 62.100 -0.302 0.000 1.148 242 T CB -0.414 68.263 68.868 -0.319 0.000 0.863 242 T HN 0.436 nan 8.240 nan 0.000 0.436 243 I N 0.765 121.112 120.570 -0.372 0.000 2.202 243 I HA -0.146 4.025 4.170 0.001 0.000 0.242 243 I C 2.670 178.687 176.117 -0.166 0.000 1.091 243 I CA 1.398 62.512 61.300 -0.311 0.000 1.368 243 I CB -0.360 37.372 38.000 -0.447 0.000 1.058 243 I HN 0.321 nan 8.210 nan 0.000 0.410 244 E N 0.448 120.562 120.200 -0.144 0.000 2.072 244 E HA -0.203 4.148 4.350 0.001 0.000 0.191 244 E C 2.088 178.659 176.600 -0.048 0.000 0.985 244 E CA 0.922 57.283 56.400 -0.065 0.000 0.801 244 E CB -0.065 29.632 29.700 -0.004 0.000 0.750 244 E HN 0.409 nan 8.360 nan 0.000 0.452 245 E N 0.655 120.813 120.200 -0.070 0.000 2.106 245 E HA -0.144 4.206 4.350 0.001 0.000 0.192 245 E C 2.023 178.601 176.600 -0.037 0.000 0.984 245 E CA 0.538 56.915 56.400 -0.037 0.000 0.806 245 E CB -0.138 29.530 29.700 -0.054 0.000 0.750 245 E HN 0.082 nan 8.360 nan 0.000 0.458 246 R N 1.162 121.624 120.500 -0.063 0.000 2.073 246 R HA -0.057 4.284 4.340 0.001 0.000 0.229 246 R C 1.928 178.214 176.300 -0.024 0.000 1.120 246 R CA 1.306 57.377 56.100 -0.049 0.000 0.967 246 R CB -0.072 30.184 30.300 -0.074 0.000 0.862 246 R HN 0.271 nan 8.270 nan 0.000 0.436 247 Q N -1.244 118.545 119.800 -0.019 0.000 2.331 247 Q HA 0.083 4.424 4.340 0.001 0.000 0.203 247 Q C 0.824 176.845 176.000 0.035 0.000 0.944 247 Q CA 0.706 56.515 55.803 0.011 0.000 0.892 247 Q CB 0.299 29.051 28.738 0.024 0.000 0.983 247 Q HN 0.610 nan 8.270 nan 0.000 0.482 248 G N 1.044 109.864 108.800 0.033 0.000 2.176 248 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 248 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 248 G C -0.225 174.757 174.900 0.136 0.000 1.024 248 G CA 0.226 45.368 45.100 0.070 0.000 0.755 248 G HN 0.202 nan 8.290 nan 0.000 0.507 249 L N -1.319 119.950 121.223 0.078 0.000 2.371 249 L HA 0.626 4.967 4.340 0.001 0.000 0.262 249 L C 0.327 177.141 176.870 -0.093 0.000 1.006 249 L CA -1.215 53.697 54.840 0.120 0.000 0.818 249 L CB 1.971 44.114 42.059 0.140 0.000 1.354 249 L HN -0.031 nan 8.230 nan 0.000 0.415 250 K N 0.627 120.885 120.400 -0.236 0.000 2.098 250 K HA 0.614 4.934 4.320 0.001 0.000 0.258 250 K C -1.119 175.469 176.600 -0.019 0.000 0.973 250 K CA -0.757 55.376 56.287 -0.257 0.000 0.898 250 K CB 2.361 34.529 32.500 -0.552 0.000 1.057 250 K HN 0.190 nan 8.250 nan 0.000 0.447 251 V N 1.806 121.750 119.914 0.050 0.000 2.427 251 V HA 0.053 4.174 4.120 0.001 0.000 0.286 251 V C -0.019 176.125 176.094 0.083 0.000 1.034 251 V CA -0.362 62.037 62.300 0.164 0.000 0.893 251 V CB 1.231 33.232 31.823 0.297 0.000 0.982 251 V HN 0.982 nan 8.190 nan 0.000 0.452 252 S N 2.048 117.789 115.700 0.067 0.000 3.628 252 S HA -0.189 4.282 4.470 0.001 0.000 0.373 252 S C 0.155 174.682 174.600 -0.122 0.000 0.968 252 S CA 0.634 58.804 58.200 -0.051 0.000 1.215 252 S CB -1.067 62.042 63.200 -0.153 0.000 0.912 252 S HN 1.044 nan 8.310 nan 0.000 0.495 253 C N 3.294 122.547 119.300 -0.078 0.000 2.225 253 C HA 0.444 4.904 4.460 0.001 0.000 0.328 253 C C -0.085 174.783 174.990 -0.202 0.000 1.187 253 C CA -2.019 56.951 59.018 -0.081 0.000 1.665 253 C CB 0.020 27.706 27.740 -0.090 0.000 2.253 253 C HN 0.462 nan 8.230 nan 0.000 0.497 254 P HA -0.168 nan 4.420 nan 0.000 0.216 254 P C 1.063 177.940 177.300 -0.705 0.000 1.150 254 P CA 1.836 64.517 63.100 -0.698 0.000 0.843 254 P CB 0.351 31.250 31.700 -1.336 0.000 0.787 255 E N 0.177 119.964 120.200 -0.688 0.000 2.077 255 E HA -0.194 4.157 4.350 0.001 0.000 0.193 255 E C 2.215 178.736 176.600 -0.132 0.000 0.989 255 E CA 1.258 57.428 56.400 -0.384 0.000 0.800 255 E CB -0.740 28.896 29.700 -0.107 0.000 0.746 255 E HN 0.468 nan 8.360 nan 0.000 0.452 256 E N 0.426 120.573 120.200 -0.089 0.000 2.047 256 E HA -0.172 4.179 4.350 0.001 0.000 0.191 256 E C 1.999 178.590 176.600 -0.015 0.000 0.987 256 E CA 0.998 57.407 56.400 0.015 0.000 0.799 256 E CB -0.095 29.646 29.700 0.068 0.000 0.752 256 E HN 0.232 nan 8.360 nan 0.000 0.449 257 I N 1.131 121.634 120.570 -0.112 0.000 2.179 257 I HA -0.278 3.893 4.170 0.001 0.000 0.242 257 I C 2.630 178.548 176.117 -0.331 0.000 1.088 257 I CA 1.053 62.242 61.300 -0.185 0.000 1.357 257 I CB -0.406 37.492 38.000 -0.171 0.000 1.051 257 I HN 0.210 nan 8.210 nan 0.000 0.409 258 A N 0.843 123.513 122.820 -0.250 0.000 1.883 258 A HA -0.287 4.034 4.320 0.001 0.000 0.217 258 A C 2.254 179.763 177.584 -0.125 0.000 1.186 258 A CA 1.811 53.729 52.037 -0.198 0.000 0.624 258 A CB -1.058 18.019 19.000 0.129 0.000 0.822 258 A HN 0.458 nan 8.150 nan 0.000 0.444 259 F N 0.781 120.646 119.950 -0.142 0.000 2.075 259 F HA -0.163 4.365 4.527 0.001 0.000 0.297 259 F C 2.376 178.102 175.800 -0.124 0.000 1.113 259 F CA 1.868 59.815 58.000 -0.089 0.000 1.218 259 F CB -0.213 38.744 39.000 -0.072 0.000 0.984 259 F HN 0.067 nan 8.300 nan 0.000 0.472 260 R N 0.837 121.159 120.500 -0.296 0.000 2.120 260 R HA -0.096 4.245 4.340 0.001 0.000 0.234 260 R C 1.739 177.815 176.300 -0.372 0.000 1.123 260 R CA 1.313 57.184 56.100 -0.381 0.000 0.975 260 R CB -0.868 29.320 30.300 -0.186 0.000 0.866 260 R HN 0.380 nan 8.270 nan 0.000 0.446 261 K N 0.964 121.100 120.400 -0.439 0.000 2.437 261 K HA 0.097 4.418 4.320 0.001 0.000 0.198 261 K C -0.212 176.233 176.600 -0.258 0.000 1.024 261 K CA -0.219 55.814 56.287 -0.424 0.000 1.148 261 K CB 0.170 32.206 32.500 -0.774 0.000 0.860 261 K HN 0.104 nan 8.250 nan 0.000 0.515 262 N N 0.422 118.979 118.700 -0.239 0.000 2.735 262 N HA -0.210 4.531 4.740 0.001 0.000 0.248 262 N C 0.113 175.750 175.510 0.212 0.000 1.083 262 N CA 0.837 53.855 53.050 -0.054 0.000 0.703 262 N CB -1.727 36.741 38.487 -0.032 0.000 1.005 262 N HN 0.355 nan 8.380 nan 0.000 0.550 263 F N -0.050 119.917 119.950 0.028 0.000 2.416 263 F HA 0.123 4.651 4.527 0.001 0.000 0.296 263 F C 1.667 177.526 175.800 0.099 0.000 1.099 263 F CA 0.190 58.230 58.000 0.068 0.000 1.427 263 F CB 0.245 39.300 39.000 0.092 0.000 1.079 263 F HN 0.143 nan 8.300 nan 0.000 0.536 264 I N -2.121 118.632 120.570 0.306 0.000 3.191 264 I HA 0.446 4.617 4.170 0.001 0.000 0.313 264 I C -1.356 174.929 176.117 0.281 0.000 1.193 264 I CA -1.256 60.204 61.300 0.268 0.000 0.968 264 I CB 2.009 40.185 38.000 0.294 0.000 1.262 264 I HN -0.170 nan 8.210 nan 0.000 0.456 265 N N 1.784 120.647 118.700 0.271 0.000 2.592 265 N HA 0.602 5.343 4.740 0.001 0.000 0.292 265 N C 0.602 176.307 175.510 0.325 0.000 1.260 265 N CA -0.266 52.980 53.050 0.327 0.000 0.910 265 N CB 1.100 39.702 38.487 0.192 0.000 1.257 265 N HN 0.802 nan 8.380 nan 0.000 0.569 266 A N -0.374 122.629 122.820 0.306 0.000 1.917 266 A HA -0.260 4.061 4.320 0.001 0.000 0.219 266 A C 1.870 179.437 177.584 -0.028 0.000 1.182 266 A CA 1.874 53.899 52.037 -0.020 0.000 0.633 266 A CB -1.084 17.929 19.000 0.021 0.000 0.819 266 A HN 0.729 nan 8.150 nan 0.000 0.448 267 Q N -0.811 119.014 119.800 0.041 0.000 2.096 267 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 267 Q C 2.167 178.191 176.000 0.039 0.000 0.982 267 Q CA 1.984 57.807 55.803 0.033 0.000 0.850 267 Q CB -0.445 28.322 28.738 0.048 0.000 0.901 267 Q HN 0.792 nan 8.270 nan 0.000 0.422 268 Q N 0.118 119.961 119.800 0.071 0.000 2.084 268 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 268 Q C 1.907 177.953 176.000 0.078 0.000 0.978 268 Q CA 1.457 57.316 55.803 0.094 0.000 0.844 268 Q CB -0.196 28.628 28.738 0.144 0.000 0.898 268 Q HN 0.281 nan 8.270 nan 0.000 0.426 269 V N 0.493 120.422 119.914 0.024 0.000 2.343 269 V HA -0.274 3.847 4.120 0.001 0.000 0.247 269 V C 2.220 178.301 176.094 -0.021 0.000 1.051 269 V CA 1.862 64.142 62.300 -0.034 0.000 1.036 269 V CB -0.590 31.081 31.823 -0.253 0.000 0.654 269 V HN 0.416 nan 8.190 nan 0.000 0.451 270 I N -0.053 120.495 120.570 -0.037 0.000 2.163 270 I HA -0.287 3.883 4.170 0.001 0.000 0.243 270 I C 2.560 178.689 176.117 0.021 0.000 1.085 270 I CA 1.844 63.133 61.300 -0.018 0.000 1.347 270 I CB -0.520 37.468 38.000 -0.021 0.000 1.044 270 I HN 0.407 nan 8.210 nan 0.000 0.408 271 E N 0.853 121.075 120.200 0.036 0.000 2.077 271 E HA -0.207 4.144 4.350 0.001 0.000 0.193 271 E C 2.319 178.962 176.600 0.073 0.000 0.989 271 E CA 1.173 57.602 56.400 0.050 0.000 0.800 271 E CB -0.172 29.560 29.700 0.052 0.000 0.746 271 E HN 0.497 nan 8.360 nan 0.000 0.452 272 L N 0.498 121.784 121.223 0.104 0.000 2.141 272 L HA -0.126 4.215 4.340 0.001 0.000 0.209 272 L C 2.547 179.507 176.870 0.150 0.000 1.094 272 L CA 0.731 55.666 54.840 0.157 0.000 0.763 272 L CB -0.442 41.765 42.059 0.247 0.000 0.908 272 L HN 0.136 nan 8.230 nan 0.000 0.437 273 A N 0.521 123.408 122.820 0.111 0.000 1.969 273 A HA -0.069 4.252 4.320 0.001 0.000 0.218 273 A C 2.409 180.047 177.584 0.090 0.000 1.169 273 A CA 1.419 53.521 52.037 0.108 0.000 0.635 273 A CB -1.127 17.906 19.000 0.055 0.000 0.810 273 A HN 0.418 nan 8.150 nan 0.000 0.445 274 G N 0.750 109.589 108.800 0.066 0.000 2.672 274 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 274 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 274 G C -0.321 174.610 174.900 0.052 0.000 1.238 274 G CA 1.458 46.588 45.100 0.050 0.000 0.791 274 G HN 0.517 nan 8.290 nan 0.000 0.606 275 P HA 0.085 nan 4.420 nan 0.000 0.231 275 P C 1.269 178.596 177.300 0.045 0.000 1.158 275 P CA 0.729 63.854 63.100 0.042 0.000 0.763 275 P CB -0.036 31.687 31.700 0.039 0.000 0.805 276 L N -1.887 119.380 121.223 0.074 0.000 2.731 276 L HA 0.116 4.457 4.340 0.001 0.000 0.240 276 L C 1.808 178.741 176.870 0.105 0.000 1.120 276 L CA 0.311 55.203 54.840 0.087 0.000 0.913 276 L CB -0.370 41.781 42.059 0.152 0.000 1.213 276 L HN -0.055 nan 8.230 nan 0.000 0.515 277 S N -0.510 115.241 115.700 0.084 0.000 2.584 277 S HA -0.115 4.356 4.470 0.001 0.000 0.240 277 S C 1.525 176.158 174.600 0.054 0.000 0.975 277 S CA 0.651 58.894 58.200 0.072 0.000 0.949 277 S CB -0.327 62.905 63.200 0.052 0.000 0.761 277 S HN 0.406 nan 8.310 nan 0.000 0.536 278 K N 1.243 121.671 120.400 0.046 0.000 2.459 278 K HA 0.096 4.417 4.320 0.001 0.000 0.193 278 K C 0.206 176.826 176.600 0.034 0.000 1.030 278 K CA 0.504 56.810 56.287 0.032 0.000 1.026 278 K CB -0.091 32.420 32.500 0.019 0.000 0.809 278 K HN 0.770 nan 8.250 nan 0.000 0.504 279 N N -1.610 117.121 118.700 0.053 0.000 3.038 279 N HA -0.020 4.721 4.740 0.001 0.000 0.307 279 N C 0.043 175.601 175.510 0.081 0.000 1.441 279 N CA -0.778 52.303 53.050 0.052 0.000 0.772 279 N CB 0.262 38.771 38.487 0.037 0.000 1.651 279 N HN -0.268 nan 8.380 nan 0.000 0.593 280 D N -1.219 119.221 120.400 0.067 0.000 2.263 280 D HA -0.219 4.422 4.640 0.001 0.000 0.208 280 D C 0.872 177.243 176.300 0.117 0.000 0.971 280 D CA 0.993 55.038 54.000 0.075 0.000 0.867 280 D CB 0.006 40.826 40.800 0.033 0.000 0.929 280 D HN 0.555 nan 8.370 nan 0.000 0.492 281 Y N 0.878 121.191 120.300 0.021 0.000 2.097 281 Y HA -0.161 4.390 4.550 0.001 0.000 0.282 281 Y C 2.524 178.493 175.900 0.115 0.000 1.152 281 Y CA 2.360 60.492 58.100 0.054 0.000 1.136 281 Y CB -0.523 37.951 38.460 0.023 0.000 0.975 281 Y HN 0.014 nan 8.280 nan 0.000 0.498 282 G N -0.446 108.549 108.800 0.326 0.000 2.402 282 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 282 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 282 G C 1.579 176.559 174.900 0.133 0.000 1.162 282 G CA 0.942 46.174 45.100 0.221 0.000 0.777 282 G HN 0.343 nan 8.290 nan 0.000 0.539 283 K N -0.734 119.736 120.400 0.116 0.000 2.097 283 K HA -0.068 4.253 4.320 0.001 0.000 0.205 283 K C 2.173 178.817 176.600 0.074 0.000 1.050 283 K CA 1.074 57.406 56.287 0.076 0.000 0.938 283 K CB -0.345 32.198 32.500 0.071 0.000 0.718 283 K HN 0.372 nan 8.250 nan 0.000 0.442 284 Y N 2.106 122.380 120.300 -0.043 0.000 2.128 284 Y HA -0.230 4.321 4.550 0.002 0.000 0.284 284 Y C 1.772 177.612 175.900 -0.101 0.000 1.154 284 Y CA 1.439 59.486 58.100 -0.089 0.000 1.149 284 Y CB -0.296 38.066 38.460 -0.164 0.000 0.976 284 Y HN -0.075 nan 8.280 nan 0.000 0.505 285 L N -0.618 120.563 121.223 -0.069 0.000 2.046 285 L HA -0.258 4.083 4.340 0.001 0.000 0.208 285 L C 2.506 179.252 176.870 -0.206 0.000 1.077 285 L CA 1.335 56.068 54.840 -0.179 0.000 0.747 285 L CB -0.733 41.316 42.059 -0.017 0.000 0.896 285 L HN 0.305 nan 8.230 nan 0.000 0.432 286 L N -0.496 120.660 121.223 -0.111 0.000 2.017 286 L HA -0.214 4.127 4.340 0.001 0.000 0.208 286 L C 2.809 179.595 176.870 -0.139 0.000 1.073 286 L CA 1.216 55.993 54.840 -0.105 0.000 0.745 286 L CB -0.547 41.486 42.059 -0.044 0.000 0.894 286 L HN 0.216 nan 8.230 nan 0.000 0.432 287 K N 0.065 120.381 120.400 -0.141 0.000 2.103 287 K HA -0.224 4.097 4.320 0.001 0.000 0.207 287 K C 2.132 178.603 176.600 -0.214 0.000 1.048 287 K CA 1.602 57.803 56.287 -0.143 0.000 0.930 287 K CB -0.210 32.222 32.500 -0.113 0.000 0.716 287 K HN 0.271 nan 8.250 nan 0.000 0.444 288 M N 1.149 120.538 119.600 -0.351 0.000 2.149 288 M HA -0.156 4.325 4.480 0.001 0.000 0.261 288 M C 0.970 177.105 176.300 -0.275 0.000 1.064 288 M CA 1.407 56.483 55.300 -0.374 0.000 1.102 288 M CB 0.103 32.389 32.600 -0.524 0.000 1.369 288 M HN -0.074 nan 8.290 nan 0.000 0.408 289 V N 0.000 119.730 119.914 -0.307 0.000 2.409 289 V HA 0.000 4.121 4.120 0.001 0.000 0.244 289 V CA 0.000 62.140 62.300 -0.267 0.000 1.235 289 V CB 0.000 31.576 31.823 -0.413 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556