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 1vyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.067 55.300 -0.388 0.000 0.988 1 M CB 0.000 32.391 32.600 -0.349 0.000 1.302 2 E N 0.445 120.574 120.200 -0.119 0.000 2.112 2 E HA 0.016 4.370 4.350 0.008 0.000 0.190 2 E C 0.647 177.174 176.600 -0.122 0.000 0.979 2 E CA 1.057 57.400 56.400 -0.095 0.000 0.814 2 E CB -0.043 29.605 29.700 -0.086 0.000 0.762 2 E HN 0.609 nan 8.360 nan 0.000 0.460 3 N N 0.034 118.623 118.700 -0.185 0.000 2.459 3 N HA -0.010 4.735 4.740 0.008 0.000 0.181 3 N C -0.369 174.809 175.510 -0.553 0.000 1.046 3 N CA 0.636 53.462 53.050 -0.373 0.000 0.904 3 N CB 0.228 38.411 38.487 -0.507 0.000 0.964 3 N HN 0.008 nan 8.380 nan 0.000 0.444 4 F N 0.544 120.425 119.950 -0.115 0.000 2.450 4 F HA 0.344 4.875 4.527 0.008 0.000 0.332 4 F C 0.638 176.376 175.800 -0.103 0.000 1.093 4 F CA -0.801 57.137 58.000 -0.103 0.000 1.003 4 F CB 1.496 40.430 39.000 -0.110 0.000 1.151 4 F HN -0.294 nan 8.300 nan 0.000 0.474 5 Q N 3.259 123.124 119.800 0.108 0.000 2.425 5 Q HA 0.269 4.614 4.340 0.008 0.000 0.254 5 Q C -0.961 175.057 176.000 0.030 0.000 1.032 5 Q CA -0.726 55.095 55.803 0.030 0.000 0.798 5 Q CB 0.745 29.484 28.738 0.001 0.000 1.210 5 Q HN 0.510 nan 8.270 nan 0.000 0.491 6 K N 2.333 122.725 120.400 -0.014 0.000 2.447 6 K HA 0.018 4.342 4.320 0.008 0.000 0.281 6 K C 0.482 177.085 176.600 0.006 0.000 1.031 6 K CA -0.255 56.013 56.287 -0.032 0.000 1.019 6 K CB 1.079 33.493 32.500 -0.143 0.000 0.918 6 K HN 0.416 nan 8.250 nan 0.000 0.476 7 V N 2.542 122.469 119.914 0.021 0.000 2.341 7 V HA -0.111 4.014 4.120 0.008 0.000 0.240 7 V C 0.682 176.806 176.094 0.050 0.000 1.035 7 V CA 1.177 63.485 62.300 0.013 0.000 1.033 7 V CB -0.401 31.401 31.823 -0.036 0.000 0.678 7 V HN 0.949 nan 8.190 nan 0.000 0.464 8 E N -0.412 119.841 120.200 0.090 0.000 2.447 8 E HA 0.399 4.753 4.350 0.008 0.000 0.279 8 E C -1.068 175.643 176.600 0.185 0.000 1.053 8 E CA -0.956 55.516 56.400 0.119 0.000 0.840 8 E CB 1.924 31.666 29.700 0.070 0.000 1.409 8 E HN 0.081 nan 8.360 nan 0.000 0.461 9 K N 1.395 121.862 120.400 0.113 0.000 2.211 9 K HA 0.327 4.652 4.320 0.008 0.000 0.275 9 K C 0.155 176.729 176.600 -0.042 0.000 1.024 9 K CA -0.397 55.864 56.287 -0.043 0.000 0.887 9 K CB 0.805 33.240 32.500 -0.108 0.000 1.084 9 K HN 0.622 nan 8.250 nan 0.000 0.463 10 I N 2.155 122.686 120.570 -0.065 0.000 2.270 10 I HA 0.098 4.272 4.170 0.008 0.000 0.239 10 I C 1.206 177.289 176.117 -0.057 0.000 1.080 10 I CA 0.853 62.145 61.300 -0.015 0.000 1.383 10 I CB 0.152 38.170 38.000 0.030 0.000 1.097 10 I HN 0.852 nan 8.210 nan 0.000 0.420 11 G N -0.119 108.614 108.800 -0.112 0.000 2.428 11 G HA2 0.314 4.279 3.960 0.008 0.000 0.304 11 G HA3 0.314 4.279 3.960 0.008 0.000 0.304 11 G C -1.678 173.141 174.900 -0.135 0.000 1.303 11 G CA -0.649 44.387 45.100 -0.107 0.000 0.825 11 G HN 0.062 nan 8.290 nan 0.000 0.484 12 E N -0.233 119.902 120.200 -0.109 0.000 2.129 12 E HA 0.528 4.883 4.350 0.008 0.000 0.268 12 E C 0.455 176.998 176.600 -0.096 0.000 0.900 12 E CA -0.516 55.821 56.400 -0.105 0.000 0.755 12 E CB 1.904 31.547 29.700 -0.094 0.000 1.117 12 E HN 0.688 nan 8.360 nan 0.000 0.410 13 G N 1.065 109.814 108.800 -0.086 0.000 2.531 13 G HA2 0.080 4.045 3.960 0.008 0.000 0.281 13 G HA3 0.080 4.045 3.960 0.008 0.000 0.281 13 G C 0.747 175.561 174.900 -0.144 0.000 1.382 13 G CA -0.301 44.746 45.100 -0.088 0.000 1.045 13 G HN 0.434 nan 8.290 nan 0.000 0.533 14 T N -0.699 113.712 114.554 -0.239 0.000 2.904 14 T HA -0.047 4.308 4.350 0.008 0.000 0.267 14 T C 1.757 176.125 174.700 -0.553 0.000 1.059 14 T CA 1.519 63.351 62.100 -0.447 0.000 1.137 14 T CB -0.234 68.237 68.868 -0.661 0.000 0.879 14 T HN 0.446 nan 8.240 nan 0.000 0.467 15 Y N 0.877 121.125 120.300 -0.087 0.000 2.500 15 Y HA 0.518 5.073 4.550 0.007 0.000 0.284 15 Y C 1.633 177.443 175.900 -0.150 0.000 1.118 15 Y CA -0.076 57.931 58.100 -0.155 0.000 1.241 15 Y CB 0.218 38.541 38.460 -0.227 0.000 1.171 15 Y HN 0.326 nan 8.280 nan 0.000 0.540 16 G N -0.901 107.915 108.800 0.026 0.000 2.490 16 G HA2 0.414 4.379 3.960 0.008 0.000 0.308 16 G HA3 0.414 4.379 3.960 0.008 0.000 0.308 16 G C -1.869 173.015 174.900 -0.026 0.000 1.286 16 G CA -0.811 44.282 45.100 -0.013 0.000 0.825 16 G HN -0.220 nan 8.290 nan 0.000 0.479 17 V N 0.395 120.287 119.914 -0.036 0.000 2.583 17 V HA 0.463 4.587 4.120 0.008 0.000 0.287 17 V C 0.282 176.300 176.094 -0.128 0.000 1.051 17 V CA -0.459 61.760 62.300 -0.136 0.000 1.010 17 V CB 1.183 32.875 31.823 -0.217 0.000 0.988 17 V HN 0.548 nan 8.190 nan 0.000 0.478 18 V N 5.596 125.394 119.914 -0.195 0.000 2.394 18 V HA 0.468 4.592 4.120 0.008 0.000 0.282 18 V C -0.722 175.263 176.094 -0.182 0.000 1.031 18 V CA -0.617 61.635 62.300 -0.080 0.000 0.881 18 V CB 0.822 32.624 31.823 -0.035 0.000 0.982 18 V HN 0.720 nan 8.190 nan 0.000 0.451 19 Y N 2.380 122.716 120.300 0.060 0.000 2.509 19 Y HA 0.521 5.076 4.550 0.008 0.000 0.341 19 Y C 0.255 176.178 175.900 0.040 0.000 1.038 19 Y CA -0.905 57.222 58.100 0.044 0.000 1.089 19 Y CB 1.964 40.443 38.460 0.031 0.000 1.241 19 Y HN 0.479 nan 8.280 nan 0.000 0.468 20 K N 1.952 122.468 120.400 0.193 0.000 2.211 20 K HA 0.814 5.139 4.320 0.008 0.000 0.275 20 K C -1.273 175.318 176.600 -0.014 0.000 1.024 20 K CA -0.290 56.000 56.287 0.006 0.000 0.887 20 K CB 0.585 33.007 32.500 -0.130 0.000 1.084 20 K HN 0.792 nan 8.250 nan 0.000 0.463 21 A N 4.226 127.012 122.820 -0.056 0.000 2.469 21 A HA 0.610 4.934 4.320 0.008 0.000 0.299 21 A C -1.341 176.270 177.584 0.046 0.000 1.098 21 A CA -0.916 51.123 52.037 0.004 0.000 0.737 21 A CB 1.559 20.553 19.000 -0.009 0.000 1.312 21 A HN 0.810 nan 8.150 nan 0.000 0.414 22 R N 1.376 121.949 120.500 0.122 0.000 2.534 22 R HA 0.274 4.619 4.340 0.008 0.000 0.301 22 R C -1.108 175.284 176.300 0.153 0.000 0.961 22 R CA -0.683 55.481 56.100 0.106 0.000 0.871 22 R CB 1.124 31.437 30.300 0.021 0.000 1.170 22 R HN 0.852 nan 8.270 nan 0.000 0.446 23 N N 2.988 121.753 118.700 0.108 0.000 2.475 23 N HA 0.004 4.748 4.740 0.008 0.000 0.267 23 N C 0.174 175.606 175.510 -0.131 0.000 1.169 23 N CA 0.383 53.353 53.050 -0.134 0.000 0.947 23 N CB 1.182 39.608 38.487 -0.102 0.000 1.061 23 N HN 0.586 nan 8.380 nan 0.000 0.466 24 K N 2.963 123.245 120.400 -0.196 0.000 2.283 24 K HA -0.001 4.324 4.320 0.008 0.000 0.202 24 K C 1.336 177.869 176.600 -0.111 0.000 1.048 24 K CA 0.916 57.125 56.287 -0.131 0.000 0.948 24 K CB 0.357 32.775 32.500 -0.138 0.000 0.742 24 K HN 0.517 nan 8.250 nan 0.000 0.458 25 L N -0.317 120.826 121.223 -0.134 0.000 2.262 25 L HA -0.040 4.305 4.340 0.008 0.000 0.197 25 L C 2.582 179.411 176.870 -0.068 0.000 1.073 25 L CA 1.121 55.903 54.840 -0.098 0.000 0.800 25 L CB -0.594 41.398 42.059 -0.111 0.000 0.987 25 L HN 0.195 nan 8.230 nan 0.000 0.470 26 T N -3.274 111.240 114.554 -0.066 0.000 3.014 26 T HA 0.129 4.484 4.350 0.008 0.000 0.263 26 T C 1.542 176.233 174.700 -0.016 0.000 1.078 26 T CA 0.729 62.809 62.100 -0.032 0.000 1.135 26 T CB 0.259 69.117 68.868 -0.017 0.000 0.895 26 T HN 0.485 nan 8.240 nan 0.000 0.480 27 G N 0.946 109.734 108.800 -0.020 0.000 2.157 27 G HA2 -0.239 3.726 3.960 0.008 0.000 0.248 27 G HA3 -0.239 3.726 3.960 0.008 0.000 0.248 27 G C -0.144 174.766 174.900 0.018 0.000 0.979 27 G CA 0.181 45.278 45.100 -0.005 0.000 0.650 27 G HN 0.810 nan 8.290 nan 0.000 0.529 28 E N 0.446 120.668 120.200 0.037 0.000 2.338 28 E HA 0.506 4.861 4.350 0.008 0.000 0.272 28 E C 0.477 177.124 176.600 0.079 0.000 1.029 28 E CA -0.375 56.063 56.400 0.064 0.000 0.872 28 E CB 1.149 30.898 29.700 0.082 0.000 1.015 28 E HN 0.278 nan 8.360 nan 0.000 0.417 29 V N 6.139 126.083 119.914 0.050 0.000 2.432 29 V HA 0.335 4.460 4.120 0.008 0.000 0.271 29 V C 0.154 176.269 176.094 0.036 0.000 1.046 29 V CA -0.188 62.098 62.300 -0.024 0.000 0.945 29 V CB 0.605 32.352 31.823 -0.125 0.000 0.992 29 V HN 0.586 nan 8.190 nan 0.000 0.471 30 V N 2.603 122.533 119.914 0.027 0.000 3.158 30 V HA 1.036 5.160 4.120 0.008 0.000 0.311 30 V C -0.180 175.989 176.094 0.125 0.000 1.181 30 V CA -1.056 61.314 62.300 0.118 0.000 1.054 30 V CB 2.097 33.972 31.823 0.087 0.000 1.085 30 V HN 0.926 nan 8.190 nan 0.000 0.446 31 A N 1.737 124.699 122.820 0.237 0.000 2.287 31 A HA 0.826 5.151 4.320 0.008 0.000 0.317 31 A C -1.030 176.666 177.584 0.186 0.000 1.220 31 A CA -0.463 51.735 52.037 0.269 0.000 0.835 31 A CB 0.941 20.130 19.000 0.315 0.000 1.180 31 A HN 1.266 nan 8.150 nan 0.000 0.500 32 L N 2.314 123.611 121.223 0.124 0.000 2.280 32 L HA 0.541 4.885 4.340 0.008 0.000 0.287 32 L C -0.080 176.928 176.870 0.230 0.000 1.023 32 L CA -0.089 54.800 54.840 0.081 0.000 0.819 32 L CB 1.186 43.188 42.059 -0.094 0.000 1.212 32 L HN 0.654 nan 8.230 nan 0.000 0.420 33 K N 4.690 125.242 120.400 0.254 0.000 2.265 33 K HA 0.352 4.677 4.320 0.008 0.000 0.267 33 K C -0.837 175.868 176.600 0.176 0.000 0.994 33 K CA -0.665 55.763 56.287 0.235 0.000 0.860 33 K CB 0.939 33.611 32.500 0.286 0.000 1.099 33 K HN 0.548 nan 8.250 nan 0.000 0.448 34 K N 6.740 127.220 120.400 0.133 0.000 2.253 34 K HA 0.206 4.531 4.320 0.008 0.000 0.277 34 K C -0.110 176.432 176.600 -0.096 0.000 1.053 34 K CA -0.670 55.588 56.287 -0.048 0.000 0.892 34 K CB 0.523 33.044 32.500 0.036 0.000 1.102 34 K HN 0.475 nan 8.250 nan 0.000 0.469 48 A N 2.239 124.979 122.820 -0.134 0.000 1.930 48 A HA 0.198 4.523 4.320 0.008 0.000 0.217 48 A C 2.214 179.653 177.584 -0.241 0.000 1.175 48 A CA 1.545 53.426 52.037 -0.260 0.000 0.627 48 A CB -0.776 18.085 19.000 -0.232 0.000 0.815 48 A HN 0.508 nan 8.150 nan 0.000 0.443 49 I N -0.353 120.115 120.570 -0.169 0.000 2.226 49 I HA -0.179 3.995 4.170 0.008 0.000 0.245 49 I C 2.485 178.533 176.117 -0.115 0.000 1.100 49 I CA 1.770 62.977 61.300 -0.155 0.000 1.374 49 I CB -1.281 36.625 38.000 -0.157 0.000 1.057 49 I HN 0.327 nan 8.210 nan 0.000 0.413 50 R N 1.552 121.993 120.500 -0.097 0.000 2.092 50 R HA -0.123 4.222 4.340 0.008 0.000 0.231 50 R C 2.081 178.329 176.300 -0.087 0.000 1.119 50 R CA 1.431 57.487 56.100 -0.074 0.000 0.970 50 R CB -0.336 29.931 30.300 -0.055 0.000 0.864 50 R HN 0.411 nan 8.270 nan 0.000 0.440 51 E N -0.288 119.839 120.200 -0.121 0.000 2.150 51 E HA -0.102 4.253 4.350 0.008 0.000 0.193 51 E C 1.660 178.178 176.600 -0.137 0.000 0.985 51 E CA 0.901 57.223 56.400 -0.129 0.000 0.814 51 E CB 0.001 29.599 29.700 -0.170 0.000 0.752 51 E HN 0.257 nan 8.360 nan 0.000 0.466 52 I N 0.727 121.196 120.570 -0.169 0.000 2.439 52 I HA -0.128 4.047 4.170 0.008 0.000 0.251 52 I C 2.051 178.115 176.117 -0.088 0.000 1.139 52 I CA 0.994 62.211 61.300 -0.139 0.000 1.438 52 I CB -0.741 37.171 38.000 -0.148 0.000 1.085 52 I HN -0.039 nan 8.210 nan 0.000 0.427 53 S N 0.860 116.512 115.700 -0.079 0.000 2.447 53 S HA 0.000 4.475 4.470 0.008 0.000 0.233 53 S C 2.032 176.604 174.600 -0.046 0.000 1.006 53 S CA 0.708 58.875 58.200 -0.056 0.000 0.957 53 S CB -0.109 63.063 63.200 -0.046 0.000 0.773 53 S HN 0.363 nan 8.310 nan 0.000 0.507 54 L N 0.678 121.871 121.223 -0.050 0.000 2.240 54 L HA 0.108 4.453 4.340 0.008 0.000 0.211 54 L C 1.659 178.505 176.870 -0.039 0.000 1.106 54 L CA 0.703 55.517 54.840 -0.042 0.000 0.793 54 L CB -0.218 41.815 42.059 -0.042 0.000 0.927 54 L HN 0.298 nan 8.230 nan 0.000 0.446 55 L N -0.632 120.572 121.223 -0.032 0.000 2.478 55 L HA -0.115 4.229 4.340 0.008 0.000 0.223 55 L C 2.320 179.189 176.870 -0.002 0.000 1.140 55 L CA 0.588 55.425 54.840 -0.005 0.000 0.842 55 L CB -0.351 41.720 42.059 0.020 0.000 0.953 55 L HN 0.190 nan 8.230 nan 0.000 0.452 56 K N 0.614 120.999 120.400 -0.025 0.000 2.296 56 K HA -0.102 4.223 4.320 0.008 0.000 0.200 56 K C 1.505 178.098 176.600 -0.012 0.000 1.048 56 K CA 0.874 57.144 56.287 -0.028 0.000 0.966 56 K CB 0.274 32.750 32.500 -0.040 0.000 0.754 56 K HN 0.370 nan 8.250 nan 0.000 0.466 57 E N 0.065 120.256 120.200 -0.015 0.000 2.452 57 E HA -0.031 4.323 4.350 0.008 0.000 0.197 57 E C -0.178 176.423 176.600 0.003 0.000 1.022 57 E CA -0.143 56.250 56.400 -0.012 0.000 0.890 57 E CB 0.356 30.040 29.700 -0.027 0.000 0.918 57 E HN 0.055 nan 8.360 nan 0.000 0.496 58 L N 2.675 123.905 121.223 0.011 0.000 2.384 58 L HA 0.122 4.467 4.340 0.008 0.000 0.258 58 L C -1.065 175.906 176.870 0.168 0.000 1.266 58 L CA 0.348 55.245 54.840 0.094 0.000 1.162 58 L CB -0.649 41.422 42.059 0.020 0.000 1.375 58 L HN -0.112 nan 8.230 nan 0.000 0.420 59 N N 2.260 121.029 118.700 0.116 0.000 2.421 59 N HA 0.453 5.198 4.740 0.008 0.000 0.285 59 N C -1.061 174.252 175.510 -0.328 0.000 1.027 59 N CA -0.640 52.381 53.050 -0.049 0.000 0.918 59 N CB 0.834 39.294 38.487 -0.045 0.000 1.152 59 N HN 0.381 nan 8.380 nan 0.000 0.485 60 H N 1.918 120.720 119.070 -0.446 0.000 3.079 60 H HA 0.180 4.740 4.556 0.008 0.000 0.356 60 H C -2.363 172.783 175.328 -0.303 0.000 1.221 60 H CA -1.529 54.156 56.048 -0.605 0.000 1.185 60 H CB 2.515 31.718 29.762 -0.933 0.000 1.882 60 H HN 0.401 nan 8.280 nan 0.000 0.543 61 P HA -0.039 nan 4.420 nan 0.000 0.231 61 P C -0.094 177.141 177.300 -0.108 0.000 1.158 61 P CA 0.949 63.878 63.100 -0.285 0.000 0.763 61 P CB 0.270 31.768 31.700 -0.336 0.000 0.805 62 N N -0.825 117.919 118.700 0.074 0.000 2.204 62 N HA 0.153 4.897 4.740 0.008 0.000 0.219 62 N C -0.293 175.263 175.510 0.077 0.000 1.151 62 N CA -0.200 52.910 53.050 0.100 0.000 0.867 62 N CB 0.512 39.078 38.487 0.133 0.000 1.043 62 N HN 0.014 nan 8.380 nan 0.000 0.516 63 I N 1.437 122.046 120.570 0.064 0.000 2.466 63 I HA 0.254 4.429 4.170 0.008 0.000 0.289 63 I C 0.034 176.193 176.117 0.070 0.000 1.026 63 I CA -0.975 60.364 61.300 0.064 0.000 1.078 63 I CB 1.726 39.739 38.000 0.020 0.000 1.249 63 I HN -0.260 nan 8.210 nan 0.000 0.429 64 V N 6.315 126.285 119.914 0.094 0.000 2.450 64 V HA -0.008 4.117 4.120 0.008 0.000 0.281 64 V C 0.982 177.209 176.094 0.222 0.000 1.019 64 V CA -0.283 62.080 62.300 0.106 0.000 1.062 64 V CB 0.093 31.931 31.823 0.025 0.000 0.979 64 V HN 0.658 nan 8.190 nan 0.000 0.477 65 K N 5.295 125.800 120.400 0.175 0.000 2.447 65 K HA 0.133 4.458 4.320 0.008 0.000 0.281 65 K C -0.227 176.500 176.600 0.212 0.000 1.031 65 K CA -0.276 56.105 56.287 0.157 0.000 1.019 65 K CB 0.283 32.833 32.500 0.083 0.000 0.918 65 K HN 0.621 nan 8.250 nan 0.000 0.476 66 L N 6.930 128.209 121.223 0.092 0.000 2.312 66 L HA 0.024 4.368 4.340 0.008 0.000 0.287 66 L C 0.663 177.456 176.870 -0.128 0.000 1.091 66 L CA -0.450 54.272 54.840 -0.197 0.000 0.846 66 L CB 0.542 42.471 42.059 -0.218 0.000 1.219 66 L HN 0.825 nan 8.230 nan 0.000 0.439 67 L N 3.721 124.874 121.223 -0.117 0.000 2.044 67 L HA 0.093 4.438 4.340 0.008 0.000 0.205 67 L C 0.639 177.483 176.870 -0.042 0.000 1.075 67 L CA 1.516 56.334 54.840 -0.037 0.000 0.747 67 L CB -0.206 41.866 42.059 0.021 0.000 0.903 67 L HN 0.624 nan 8.230 nan 0.000 0.435 68 D N -2.524 117.827 120.400 -0.083 0.000 2.623 68 D HA 0.390 5.035 4.640 0.008 0.000 0.241 68 D C -1.491 174.765 176.300 -0.073 0.000 1.241 68 D CA -0.297 53.678 54.000 -0.041 0.000 0.788 68 D CB 3.048 43.871 40.800 0.039 0.000 1.413 68 D HN -0.394 nan 8.370 nan 0.000 0.429 69 V N 2.193 122.093 119.914 -0.023 0.000 2.376 69 V HA 0.452 4.577 4.120 0.008 0.000 0.287 69 V C 0.004 176.143 176.094 0.074 0.000 1.015 69 V CA -0.572 61.727 62.300 -0.002 0.000 0.834 69 V CB 1.239 33.049 31.823 -0.023 0.000 1.001 69 V HN 0.347 nan 8.190 nan 0.000 0.428 70 I N 4.380 125.033 120.570 0.138 0.000 2.339 70 I HA 0.423 4.598 4.170 0.008 0.000 0.290 70 I C -0.093 176.207 176.117 0.305 0.000 0.994 70 I CA -0.329 61.092 61.300 0.202 0.000 1.191 70 I CB 1.087 39.212 38.000 0.208 0.000 1.343 70 I HN 0.641 nan 8.210 nan 0.000 0.458 71 H N 5.761 124.911 119.070 0.132 0.000 2.685 71 H HA 0.489 5.050 4.556 0.008 0.000 0.307 71 H C -1.318 174.083 175.328 0.122 0.000 1.017 71 H CA -0.347 55.775 56.048 0.123 0.000 1.237 71 H CB 1.004 30.812 29.762 0.077 0.000 1.409 71 H HN 0.575 nan 8.280 nan 0.000 0.488 72 T N 3.699 118.306 114.554 0.090 0.000 2.952 72 T HA 0.034 4.388 4.350 0.008 0.000 0.305 72 T C -0.137 174.578 174.700 0.025 0.000 1.064 72 T CA -0.795 61.319 62.100 0.024 0.000 1.008 72 T CB 1.796 70.722 68.868 0.097 0.000 1.078 72 T HN 0.753 nan 8.240 nan 0.000 0.459 73 E N 2.718 122.893 120.200 -0.042 0.000 2.297 73 E HA -0.255 4.100 4.350 0.008 0.000 0.228 73 E C 0.502 177.089 176.600 -0.022 0.000 1.213 73 E CA 0.922 57.312 56.400 -0.017 0.000 0.712 73 E CB -1.794 27.928 29.700 0.037 0.000 1.202 73 E HN 0.719 nan 8.360 nan 0.000 0.376 74 N N -1.652 116.991 118.700 -0.094 0.000 2.857 74 N HA -0.242 4.503 4.740 0.008 0.000 0.242 74 N C -0.490 175.065 175.510 0.076 0.000 0.983 74 N CA 1.929 54.972 53.050 -0.011 0.000 0.934 74 N CB -0.606 37.893 38.487 0.020 0.000 1.115 74 N HN 0.503 nan 8.380 nan 0.000 0.593 75 K N 0.266 120.697 120.400 0.052 0.000 2.156 75 K HA 0.536 4.860 4.320 0.008 0.000 0.254 75 K C -0.421 176.208 176.600 0.049 0.000 0.950 75 K CA -0.727 55.552 56.287 -0.014 0.000 0.849 75 K CB 1.876 34.303 32.500 -0.122 0.000 1.100 75 K HN -0.063 nan 8.250 nan 0.000 0.434 76 L N 3.236 124.407 121.223 -0.087 0.000 2.313 76 L HA 0.388 4.733 4.340 0.008 0.000 0.283 76 L C -1.710 175.042 176.870 -0.197 0.000 1.013 76 L CA -0.333 54.505 54.840 -0.003 0.000 0.816 76 L CB 0.664 42.749 42.059 0.043 0.000 1.236 76 L HN 0.469 nan 8.230 nan 0.000 0.419 77 Y N 5.488 125.836 120.300 0.080 0.000 2.328 77 Y HA 0.547 5.101 4.550 0.008 0.000 0.337 77 Y C -0.485 175.413 175.900 -0.002 0.000 0.966 77 Y CA -0.669 57.454 58.100 0.040 0.000 1.136 77 Y CB 1.419 39.899 38.460 0.032 0.000 1.170 77 Y HN 0.340 nan 8.280 nan 0.000 0.470 78 L N 4.951 126.242 121.223 0.113 0.000 2.280 78 L HA 0.532 4.877 4.340 0.008 0.000 0.287 78 L C -0.754 176.042 176.870 -0.123 0.000 1.023 78 L CA -1.048 53.755 54.840 -0.062 0.000 0.819 78 L CB 1.119 43.148 42.059 -0.051 0.000 1.212 78 L HN 0.337 nan 8.230 nan 0.000 0.420 79 V N 4.084 123.852 119.914 -0.244 0.000 2.383 79 V HA 0.402 4.527 4.120 0.008 0.000 0.275 79 V C -0.170 175.768 176.094 -0.260 0.000 1.036 79 V CA -0.155 62.029 62.300 -0.193 0.000 0.889 79 V CB 0.926 32.670 31.823 -0.132 0.000 0.985 79 V HN 0.411 nan 8.190 nan 0.000 0.459 80 F N 1.459 121.420 119.950 0.017 0.000 2.594 80 F HA 0.457 4.988 4.527 0.008 0.000 0.335 80 F C 0.613 176.454 175.800 0.068 0.000 1.058 80 F CA -0.878 57.149 58.000 0.045 0.000 0.981 80 F CB 1.360 40.389 39.000 0.048 0.000 1.289 80 F HN 0.444 nan 8.300 nan 0.000 0.490 81 E N 1.291 121.684 120.200 0.322 0.000 2.384 81 E HA 0.063 4.418 4.350 0.008 0.000 0.266 81 E C -1.455 175.267 176.600 0.204 0.000 1.012 81 E CA -0.274 56.252 56.400 0.211 0.000 0.901 81 E CB 0.650 30.439 29.700 0.147 0.000 0.967 81 E HN 0.439 nan 8.360 nan 0.000 0.435 82 F N 4.875 124.854 119.950 0.050 0.000 2.404 82 F HA 0.389 4.921 4.527 0.008 0.000 0.345 82 F C -1.224 174.556 175.800 -0.033 0.000 1.110 82 F CA -0.554 57.438 58.000 -0.014 0.000 1.130 82 F CB 0.556 39.525 39.000 -0.051 0.000 1.129 82 F HN 0.361 nan 8.300 nan 0.000 0.500 83 L N 5.828 126.504 121.223 -0.911 0.000 2.381 83 L HA 0.321 4.666 4.340 0.008 0.000 0.268 83 L C 0.297 176.543 176.870 -1.040 0.000 0.997 83 L CA -0.501 53.959 54.840 -0.634 0.000 0.818 83 L CB 1.912 43.778 42.059 -0.323 0.000 1.310 83 L HN 0.605 nan 8.230 nan 0.000 0.416 84 H N -0.200 118.574 119.070 -0.494 0.000 2.546 84 H HA 0.160 4.721 4.556 0.008 0.000 0.277 84 H C -0.075 175.156 175.328 -0.161 0.000 1.004 84 H CA 0.611 56.501 56.048 -0.265 0.000 1.231 84 H CB 0.279 30.035 29.762 -0.010 0.000 1.382 84 H HN 0.455 nan 8.280 nan 0.000 0.580 85 Q N 0.392 120.127 119.800 -0.108 0.000 2.426 85 Q HA 0.178 4.523 4.340 0.008 0.000 0.278 85 Q C -1.657 174.280 176.000 -0.106 0.000 1.007 85 Q CA -0.946 54.822 55.803 -0.059 0.000 0.850 85 Q CB 1.867 30.616 28.738 0.019 0.000 1.427 85 Q HN 0.337 nan 8.270 nan 0.000 0.391 86 D N 0.891 121.254 120.400 -0.063 0.000 2.332 86 D HA 0.215 4.860 4.640 0.008 0.000 0.252 86 D C 0.603 176.900 176.300 -0.005 0.000 1.050 86 D CA -0.716 53.240 54.000 -0.073 0.000 0.970 86 D CB 0.956 41.714 40.800 -0.071 0.000 1.141 86 D HN 0.418 nan 8.370 nan 0.000 0.485 87 L N 0.231 121.440 121.223 -0.024 0.000 2.201 87 L HA -0.010 4.335 4.340 0.008 0.000 0.212 87 L C 1.961 178.910 176.870 0.132 0.000 1.105 87 L CA 1.683 56.567 54.840 0.073 0.000 0.775 87 L CB -0.752 41.307 42.059 0.001 0.000 0.913 87 L HN 0.550 nan 8.230 nan 0.000 0.440 88 K N 0.199 120.633 120.400 0.057 0.000 2.026 88 K HA -0.234 4.091 4.320 0.008 0.000 0.208 88 K C 2.262 178.912 176.600 0.083 0.000 1.048 88 K CA 1.883 58.206 56.287 0.060 0.000 0.929 88 K CB -0.281 32.228 32.500 0.014 0.000 0.713 88 K HN 0.264 nan 8.250 nan 0.000 0.439 89 K N -1.011 119.441 120.400 0.087 0.000 2.097 89 K HA -0.130 4.194 4.320 0.008 0.000 0.205 89 K C 2.009 178.700 176.600 0.152 0.000 1.050 89 K CA 1.284 57.630 56.287 0.097 0.000 0.938 89 K CB -0.261 32.290 32.500 0.086 0.000 0.718 89 K HN 0.179 nan 8.250 nan 0.000 0.442 90 F N 1.306 121.280 119.950 0.040 0.000 2.234 90 F HA -0.078 4.453 4.527 0.007 0.000 0.299 90 F C 1.883 177.728 175.800 0.076 0.000 1.087 90 F CA 1.321 59.361 58.000 0.067 0.000 1.340 90 F CB -0.037 39.018 39.000 0.092 0.000 1.031 90 F HN -0.016 nan 8.300 nan 0.000 0.500 91 M N -0.306 119.325 119.600 0.052 0.000 2.132 91 M HA -0.180 4.305 4.480 0.008 0.000 0.263 91 M C 1.693 177.958 176.300 -0.058 0.000 1.065 91 M CA 1.569 56.852 55.300 -0.027 0.000 1.122 91 M CB -0.467 32.176 32.600 0.073 0.000 1.365 91 M HN -0.043 nan 8.290 nan 0.000 0.411 92 D N 0.552 120.946 120.400 -0.009 0.000 2.178 92 D HA -0.063 4.582 4.640 0.008 0.000 0.202 92 D C 1.849 178.125 176.300 -0.040 0.000 0.974 92 D CA 1.423 55.419 54.000 -0.007 0.000 0.841 92 D CB -0.101 40.712 40.800 0.022 0.000 0.953 92 D HN 0.336 nan 8.370 nan 0.000 0.478 93 A N -0.019 122.763 122.820 -0.064 0.000 2.167 93 A HA 0.036 4.360 4.320 0.008 0.000 0.214 93 A C 1.772 179.262 177.584 -0.157 0.000 1.151 93 A CA 0.598 52.588 52.037 -0.079 0.000 0.735 93 A CB 0.224 19.209 19.000 -0.026 0.000 0.802 93 A HN 0.066 nan 8.150 nan 0.000 0.467 94 S N -0.737 114.818 115.700 -0.241 0.000 2.663 94 S HA 0.416 4.891 4.470 0.008 0.000 0.243 94 S C 1.441 175.950 174.600 -0.151 0.000 1.009 94 S CA 0.232 58.277 58.200 -0.258 0.000 0.988 94 S CB 0.621 63.534 63.200 -0.478 0.000 0.896 94 S HN 0.655 nan 8.310 nan 0.000 0.502 95 A N 1.322 124.081 122.820 -0.102 0.000 2.067 95 A HA 0.122 4.447 4.320 0.008 0.000 0.219 95 A C 1.770 179.323 177.584 -0.052 0.000 1.158 95 A CA 0.967 52.966 52.037 -0.063 0.000 0.661 95 A CB -0.398 18.578 19.000 -0.040 0.000 0.801 95 A HN 0.510 nan 8.150 nan 0.000 0.452 96 L N -0.889 120.301 121.223 -0.055 0.000 2.202 96 L HA -0.038 4.307 4.340 0.008 0.000 0.205 96 L C 2.767 179.611 176.870 -0.043 0.000 1.083 96 L CA 1.602 56.416 54.840 -0.044 0.000 0.790 96 L CB -0.489 41.546 42.059 -0.039 0.000 0.942 96 L HN 0.579 nan 8.230 nan 0.000 0.452 97 T N -3.320 111.202 114.554 -0.052 0.000 3.039 97 T HA 0.390 4.744 4.350 0.008 0.000 0.250 97 T C 1.005 175.680 174.700 -0.042 0.000 1.052 97 T CA 0.381 62.454 62.100 -0.044 0.000 1.125 97 T CB 0.441 69.282 68.868 -0.045 0.000 0.908 97 T HN 0.381 nan 8.240 nan 0.000 0.473 98 G N 1.248 110.012 108.800 -0.060 0.000 2.719 98 G HA2 -0.021 3.943 3.960 0.008 0.000 0.686 98 G HA3 -0.021 3.943 3.960 0.008 0.000 0.686 98 G C -0.689 174.180 174.900 -0.053 0.000 1.201 98 G CA -0.736 44.333 45.100 -0.051 0.000 0.768 98 G HN 0.624 nan 8.290 nan 0.000 0.629 99 I N 3.841 124.386 120.570 -0.043 0.000 2.517 99 I HA 0.200 4.375 4.170 0.008 0.000 0.285 99 I C -1.091 175.045 176.117 0.030 0.000 1.106 99 I CA -1.434 59.862 61.300 -0.005 0.000 1.402 99 I CB 0.868 38.913 38.000 0.074 0.000 1.399 99 I HN 0.342 nan 8.210 nan 0.000 0.535 100 P HA -0.072 nan 4.420 nan 0.000 0.266 100 P C 0.676 177.995 177.300 0.032 0.000 1.195 100 P CA -0.297 62.818 63.100 0.025 0.000 0.768 100 P CB 1.096 32.807 31.700 0.020 0.000 0.838 101 L N 5.713 126.964 121.223 0.046 0.000 2.051 101 L HA -0.140 4.204 4.340 0.008 0.000 0.214 101 L C -0.865 176.025 176.870 0.032 0.000 1.076 101 L CA 2.598 57.485 54.840 0.078 0.000 0.758 101 L CB -2.210 39.904 42.059 0.093 0.000 0.890 101 L HN 0.350 nan 8.230 nan 0.000 0.433 102 P HA -0.141 nan 4.420 nan 0.000 0.220 102 P C 1.798 179.047 177.300 -0.085 0.000 1.148 102 P CA 0.979 64.040 63.100 -0.065 0.000 0.803 102 P CB -0.001 31.660 31.700 -0.064 0.000 0.782 103 L N -1.088 120.074 121.223 -0.103 0.000 2.131 103 L HA -0.007 4.337 4.340 0.008 0.000 0.206 103 L C 2.060 178.760 176.870 -0.283 0.000 1.087 103 L CA 1.447 56.132 54.840 -0.259 0.000 0.767 103 L CB -0.909 40.991 42.059 -0.265 0.000 0.917 103 L HN -0.131 nan 8.230 nan 0.000 0.441 104 I N -0.506 120.045 120.570 -0.032 0.000 2.226 104 I HA -0.323 3.851 4.170 0.008 0.000 0.245 104 I C 2.507 178.759 176.117 0.225 0.000 1.100 104 I CA 1.460 62.859 61.300 0.165 0.000 1.374 104 I CB -0.365 37.804 38.000 0.282 0.000 1.057 104 I HN 0.278 nan 8.210 nan 0.000 0.413 105 K N 0.439 120.936 120.400 0.162 0.000 2.057 105 K HA -0.201 4.123 4.320 0.008 0.000 0.207 105 K C 2.377 179.108 176.600 0.217 0.000 1.049 105 K CA 1.696 58.077 56.287 0.157 0.000 0.931 105 K CB -0.067 32.334 32.500 -0.164 0.000 0.714 105 K HN 0.124 nan 8.250 nan 0.000 0.440 106 S N -0.450 115.304 115.700 0.090 0.000 2.356 106 S HA -0.148 4.326 4.470 0.008 0.000 0.223 106 S C 1.897 176.671 174.600 0.290 0.000 1.032 106 S CA 0.962 59.234 58.200 0.122 0.000 1.005 106 S CB -0.352 62.851 63.200 0.004 0.000 0.867 106 S HN 0.357 nan 8.310 nan 0.000 0.449 107 Y N 1.189 121.558 120.300 0.115 0.000 2.128 107 Y HA -0.033 4.521 4.550 0.007 0.000 0.284 107 Y C 2.353 178.306 175.900 0.087 0.000 1.154 107 Y CA 0.684 58.838 58.100 0.090 0.000 1.149 107 Y CB -1.347 37.172 38.460 0.099 0.000 0.976 107 Y HN 0.299 nan 8.280 nan 0.000 0.505 108 L N -0.875 120.527 121.223 0.299 0.000 2.046 108 L HA -0.211 4.134 4.340 0.008 0.000 0.208 108 L C 2.276 179.215 176.870 0.116 0.000 1.077 108 L CA 1.479 56.429 54.840 0.185 0.000 0.747 108 L CB -1.085 41.043 42.059 0.115 0.000 0.896 108 L HN 0.115 nan 8.230 nan 0.000 0.432 109 F N 0.145 120.027 119.950 -0.113 0.000 2.102 109 F HA -0.253 4.278 4.527 0.007 0.000 0.298 109 F C 2.499 178.149 175.800 -0.251 0.000 1.105 109 F CA 2.007 59.699 58.000 -0.514 0.000 1.239 109 F CB -0.343 38.347 39.000 -0.516 0.000 0.991 109 F HN 0.209 nan 8.300 nan 0.000 0.474 110 Q N -0.020 119.769 119.800 -0.018 0.000 2.079 110 Q HA -0.167 4.178 4.340 0.008 0.000 0.200 110 Q C 2.339 178.280 176.000 -0.098 0.000 0.974 110 Q CA 1.783 57.546 55.803 -0.067 0.000 0.840 110 Q CB -0.302 28.472 28.738 0.061 0.000 0.898 110 Q HN 0.460 nan 8.270 nan 0.000 0.430 111 L N 0.201 121.392 121.223 -0.054 0.000 2.141 111 L HA -0.177 4.167 4.340 0.008 0.000 0.209 111 L C 2.181 178.999 176.870 -0.088 0.000 1.094 111 L CA 0.791 55.603 54.840 -0.047 0.000 0.763 111 L CB -0.258 41.795 42.059 -0.010 0.000 0.908 111 L HN 0.243 nan 8.230 nan 0.000 0.437 112 L N -0.961 120.176 121.223 -0.143 0.000 2.217 112 L HA -0.175 4.169 4.340 0.008 0.000 0.211 112 L C 2.616 179.337 176.870 -0.248 0.000 1.107 112 L CA 0.950 55.688 54.840 -0.171 0.000 0.783 112 L CB -0.302 41.649 42.059 -0.180 0.000 0.919 112 L HN 0.331 nan 8.230 nan 0.000 0.442 113 Q N -0.478 119.125 119.800 -0.328 0.000 2.079 113 Q HA -0.122 4.223 4.340 0.008 0.000 0.200 113 Q C 2.293 178.081 176.000 -0.353 0.000 0.974 113 Q CA 1.392 57.009 55.803 -0.310 0.000 0.840 113 Q CB -0.288 28.285 28.738 -0.276 0.000 0.898 113 Q HN 0.587 nan 8.270 nan 0.000 0.430 114 G N 0.503 109.112 108.800 -0.319 0.000 2.408 114 G HA2 -0.215 3.750 3.960 0.008 0.000 0.217 114 G HA3 -0.215 3.750 3.960 0.008 0.000 0.217 114 G C 1.311 176.001 174.900 -0.350 0.000 1.150 114 G CA 0.417 45.267 45.100 -0.417 0.000 0.776 114 G HN 0.125 nan 8.290 nan 0.000 0.542 115 L N 1.163 122.231 121.223 -0.258 0.000 2.056 115 L HA 0.154 4.498 4.340 0.008 0.000 0.207 115 L C 3.245 179.796 176.870 -0.532 0.000 1.078 115 L CA 1.673 56.276 54.840 -0.395 0.000 0.749 115 L CB -0.647 41.245 42.059 -0.278 0.000 0.901 115 L HN 0.260 nan 8.230 nan 0.000 0.433 116 A N -1.189 121.465 122.820 -0.278 0.000 1.940 116 A HA -0.279 4.046 4.320 0.008 0.000 0.219 116 A C 2.261 179.788 177.584 -0.094 0.000 1.176 116 A CA 1.797 53.754 52.037 -0.134 0.000 0.631 116 A CB -0.963 17.979 19.000 -0.098 0.000 0.814 116 A HN 0.409 nan 8.150 nan 0.000 0.446 117 F N 0.469 120.236 119.950 -0.305 0.000 2.051 117 F HA -0.225 4.306 4.527 0.007 0.000 0.296 117 F C 2.520 178.270 175.800 -0.084 0.000 1.122 117 F CA 1.791 59.658 58.000 -0.221 0.000 1.201 117 F CB -0.829 37.889 39.000 -0.469 0.000 0.978 117 F HN 0.292 nan 8.300 nan 0.000 0.472 118 C N 0.176 119.314 119.300 -0.270 0.000 2.425 118 C HA -0.197 4.267 4.460 0.008 0.000 0.277 118 C C 2.682 177.666 174.990 -0.010 0.000 1.280 118 C CA 1.495 60.334 59.018 -0.299 0.000 1.744 118 C CB -1.871 25.478 27.740 -0.653 0.000 1.989 118 C HN 0.554 nan 8.230 nan 0.000 0.491 119 H N 0.564 119.602 119.070 -0.054 0.000 2.457 119 H HA -0.109 4.452 4.556 0.007 0.000 0.294 119 H C 2.422 177.706 175.328 -0.073 0.000 1.064 119 H CA 1.369 57.418 56.048 0.002 0.000 1.330 119 H CB 0.008 29.796 29.762 0.044 0.000 1.395 119 H HN 0.612 nan 8.280 nan 0.000 0.541 120 S N 0.117 115.785 115.700 -0.054 0.000 2.453 120 S HA -0.114 4.361 4.470 0.008 0.000 0.231 120 S C 1.324 175.705 174.600 -0.364 0.000 1.005 120 S CA 0.691 58.763 58.200 -0.213 0.000 0.949 120 S CB -0.053 62.971 63.200 -0.293 0.000 0.774 120 S HN 0.531 nan 8.310 nan 0.000 0.510 121 H N 1.110 120.048 119.070 -0.220 0.000 2.520 121 H HA 0.382 4.943 4.556 0.008 0.000 0.284 121 H C 0.116 175.384 175.328 -0.101 0.000 1.037 121 H CA 0.040 55.961 56.048 -0.212 0.000 1.168 121 H CB 0.146 29.688 29.762 -0.366 0.000 1.497 121 H HN 0.351 nan 8.280 nan 0.000 0.547 122 R N -0.504 120.012 120.500 0.027 0.000 3.758 122 R HA -0.129 4.216 4.340 0.008 0.000 0.299 122 R C -0.635 175.723 176.300 0.098 0.000 1.182 122 R CA 0.409 56.539 56.100 0.049 0.000 0.809 122 R CB -2.148 28.164 30.300 0.021 0.000 1.249 122 R HN -0.042 nan 8.270 nan 0.000 0.497 123 V N 1.581 121.586 119.914 0.152 0.000 2.398 123 V HA 0.418 4.542 4.120 0.008 0.000 0.286 123 V C 0.219 176.587 176.094 0.457 0.000 1.026 123 V CA -0.700 61.738 62.300 0.230 0.000 0.868 123 V CB 1.486 33.408 31.823 0.165 0.000 0.982 123 V HN 0.021 nan 8.190 nan 0.000 0.443 124 L N 3.051 124.514 121.223 0.400 0.000 2.334 124 L HA 0.515 4.860 4.340 0.008 0.000 0.272 124 L C 0.926 177.952 176.870 0.259 0.000 1.020 124 L CA -0.098 54.990 54.840 0.414 0.000 0.812 124 L CB 1.079 43.295 42.059 0.262 0.000 1.264 124 L HN 0.669 nan 8.230 nan 0.000 0.439 125 H N 0.879 119.868 119.070 -0.134 0.000 2.344 125 H HA 0.124 4.685 4.556 0.008 0.000 0.307 125 H C 1.486 176.718 175.328 -0.160 0.000 1.057 125 H CA 1.283 56.992 56.048 -0.565 0.000 1.373 125 H CB 0.380 29.539 29.762 -1.006 0.000 1.421 125 H HN 0.571 nan 8.280 nan 0.000 0.532 126 R N -0.470 120.111 120.500 0.135 0.000 3.769 126 R HA -0.210 4.135 4.340 0.008 0.000 0.443 126 R C -0.771 175.568 176.300 0.065 0.000 0.647 126 R CA 1.697 57.845 56.100 0.079 0.000 1.563 126 R CB -1.688 28.668 30.300 0.094 0.000 2.174 126 R HN 0.510 nan 8.270 nan 0.000 0.403 127 D N 0.642 121.143 120.400 0.168 0.000 2.938 127 D HA 0.296 4.941 4.640 0.008 0.000 0.369 127 D C -0.625 175.631 176.300 -0.072 0.000 1.301 127 D CA -0.263 53.794 54.000 0.094 0.000 0.805 127 D CB 0.172 41.041 40.800 0.116 0.000 1.161 127 D HN 0.226 nan 8.370 nan 0.000 0.474 128 L N 1.981 123.044 121.223 -0.268 0.000 2.410 128 L HA 0.268 4.612 4.340 0.008 0.000 0.273 128 L C 0.253 176.925 176.870 -0.330 0.000 1.144 128 L CA 0.437 54.986 54.840 -0.485 0.000 0.863 128 L CB 0.162 41.975 42.059 -0.411 0.000 1.140 128 L HN 0.148 nan 8.230 nan 0.000 0.463 129 K N 2.629 122.780 120.400 -0.415 0.000 2.556 129 K HA 0.446 4.771 4.320 0.008 0.000 0.274 129 K C -2.786 173.547 176.600 -0.444 0.000 0.966 129 K CA -1.745 54.176 56.287 -0.610 0.000 0.865 129 K CB 1.369 33.663 32.500 -0.344 0.000 1.444 129 K HN -0.011 nan 8.250 nan 0.000 0.433 130 P HA -0.183 nan 4.420 nan 0.000 0.218 130 P C 0.867 178.082 177.300 -0.140 0.000 1.146 130 P CA 1.459 64.435 63.100 -0.206 0.000 0.813 130 P CB 0.197 31.835 31.700 -0.104 0.000 0.778 131 Q N -0.794 118.919 119.800 -0.145 0.000 2.224 131 Q HA -0.135 4.209 4.340 0.008 0.000 0.203 131 Q C 0.920 176.852 176.000 -0.114 0.000 0.970 131 Q CA 1.368 57.105 55.803 -0.110 0.000 0.865 131 Q CB -0.549 28.125 28.738 -0.107 0.000 0.922 131 Q HN 0.454 nan 8.270 nan 0.000 0.445 132 N N -0.375 118.248 118.700 -0.129 0.000 2.251 132 N HA 0.116 4.861 4.740 0.008 0.000 0.217 132 N C -0.650 174.797 175.510 -0.105 0.000 1.124 132 N CA 0.047 53.036 53.050 -0.101 0.000 0.843 132 N CB 0.228 38.696 38.487 -0.031 0.000 1.024 132 N HN 0.041 nan 8.380 nan 0.000 0.501 133 L N 0.957 122.099 121.223 -0.134 0.000 2.298 133 L HA 0.489 4.834 4.340 0.008 0.000 0.284 133 L C -0.629 176.142 176.870 -0.166 0.000 1.013 133 L CA -0.728 54.025 54.840 -0.144 0.000 0.824 133 L CB 1.412 43.376 42.059 -0.159 0.000 1.221 133 L HN 0.016 nan 8.230 nan 0.000 0.418 134 L N 5.145 126.262 121.223 -0.176 0.000 2.325 134 L HA 0.651 4.996 4.340 0.008 0.000 0.278 134 L C -0.161 176.566 176.870 -0.238 0.000 1.023 134 L CA -0.682 54.038 54.840 -0.199 0.000 0.811 134 L CB 2.036 43.978 42.059 -0.195 0.000 1.249 134 L HN 0.539 nan 8.230 nan 0.000 0.431 135 I N -0.402 120.019 120.570 -0.249 0.000 2.740 135 I HA 0.665 4.840 4.170 0.008 0.000 0.303 135 I C -0.919 175.096 176.117 -0.171 0.000 1.044 135 I CA -0.695 60.443 61.300 -0.269 0.000 1.064 135 I CB 2.129 39.890 38.000 -0.398 0.000 1.249 135 I HN 0.615 nan 8.210 nan 0.000 0.433 136 N N 0.815 119.441 118.700 -0.124 0.000 2.890 136 N HA 0.372 5.117 4.740 0.008 0.000 0.317 136 N C 0.543 176.015 175.510 -0.063 0.000 1.355 136 N CA -0.160 52.853 53.050 -0.063 0.000 0.803 136 N CB 0.575 39.045 38.487 -0.028 0.000 1.465 136 N HN 0.735 nan 8.380 nan 0.000 0.591 137 T N -3.496 111.028 114.554 -0.050 0.000 3.035 137 T HA 0.016 4.371 4.350 0.008 0.000 0.268 137 T C 0.631 175.309 174.700 -0.037 0.000 1.109 137 T CA 0.746 62.817 62.100 -0.049 0.000 1.119 137 T CB -0.284 68.551 68.868 -0.056 0.000 0.900 137 T HN 0.511 nan 8.240 nan 0.000 0.503 138 E N 1.224 121.408 120.200 -0.027 0.000 2.502 138 E HA 0.189 4.544 4.350 0.008 0.000 0.194 138 E C 1.650 178.248 176.600 -0.003 0.000 1.062 138 E CA 0.562 56.951 56.400 -0.018 0.000 0.867 138 E CB -0.149 29.542 29.700 -0.015 0.000 0.888 138 E HN 0.757 nan 8.360 nan 0.000 0.510 139 G N 1.118 109.926 108.800 0.014 0.000 2.157 139 G HA2 -0.257 3.708 3.960 0.008 0.000 0.239 139 G HA3 -0.257 3.708 3.960 0.008 0.000 0.239 139 G C 0.383 175.369 174.900 0.142 0.000 0.982 139 G CA 0.132 45.275 45.100 0.072 0.000 0.650 139 G HN 0.500 nan 8.290 nan 0.000 0.527 140 A N -0.348 122.506 122.820 0.057 0.000 2.304 140 A HA 0.851 5.175 4.320 0.008 0.000 0.301 140 A C -0.069 177.464 177.584 -0.084 0.000 1.132 140 A CA -0.091 51.956 52.037 0.017 0.000 0.819 140 A CB 1.070 20.057 19.000 -0.021 0.000 1.094 140 A HN 1.364 nan 8.150 nan 0.000 0.492 141 I N 0.897 121.384 120.570 -0.137 0.000 2.533 141 I HA 0.490 4.665 4.170 0.008 0.000 0.290 141 I C -0.857 175.166 176.117 -0.157 0.000 1.056 141 I CA -0.490 60.628 61.300 -0.303 0.000 1.057 141 I CB 1.612 39.244 38.000 -0.614 0.000 1.240 141 I HN 0.689 nan 8.210 nan 0.000 0.423 142 K N 7.145 127.459 120.400 -0.144 0.000 2.375 142 K HA 0.548 4.873 4.320 0.008 0.000 0.249 142 K C -1.499 175.082 176.600 -0.033 0.000 0.942 142 K CA -0.830 55.419 56.287 -0.063 0.000 0.806 142 K CB 2.584 35.054 32.500 -0.049 0.000 1.227 142 K HN 0.446 nan 8.250 nan 0.000 0.430 143 L N 2.252 123.512 121.223 0.062 0.000 2.290 143 L HA 0.394 4.738 4.340 0.008 0.000 0.284 143 L C 0.002 176.989 176.870 0.195 0.000 1.078 143 L CA -0.161 54.782 54.840 0.172 0.000 0.815 143 L CB 1.265 43.570 42.059 0.410 0.000 1.162 143 L HN 0.711 nan 8.230 nan 0.000 0.435 144 A N 1.765 124.659 122.820 0.122 0.000 2.320 144 A HA 0.625 4.949 4.320 0.008 0.000 0.334 144 A C -0.086 177.529 177.584 0.052 0.000 1.147 144 A CA -0.460 51.567 52.037 -0.016 0.000 0.820 144 A CB 0.708 19.596 19.000 -0.187 0.000 1.218 144 A HN 0.814 nan 8.150 nan 0.000 0.482 145 D N -1.211 119.121 120.400 -0.113 0.000 2.870 145 D HA -0.156 4.489 4.640 0.008 0.000 0.228 145 D C -0.634 175.491 176.300 -0.291 0.000 1.147 145 D CA 1.134 55.089 54.000 -0.074 0.000 0.757 145 D CB -1.706 39.113 40.800 0.031 0.000 1.091 145 D HN 0.392 nan 8.370 nan 0.000 0.429 146 F N 0.766 120.559 119.950 -0.263 0.000 2.504 146 F HA 0.424 4.955 4.527 0.007 0.000 0.369 146 F C 1.881 177.593 175.800 -0.147 0.000 1.082 146 F CA 1.505 59.306 58.000 -0.332 0.000 1.216 146 F CB 0.943 39.917 39.000 -0.042 0.000 1.108 146 F HN 0.193 nan 8.300 nan 0.000 0.554 147 G N 3.922 112.752 108.800 0.051 0.000 2.184 147 G HA2 -0.339 3.625 3.960 0.008 0.000 0.264 147 G HA3 -0.339 3.625 3.960 0.008 0.000 0.264 147 G C 0.905 175.793 174.900 -0.020 0.000 0.975 147 G CA 0.437 45.591 45.100 0.090 0.000 0.642 147 G HN 0.601 nan 8.290 nan 0.000 0.536 148 L N 0.747 121.939 121.223 -0.052 0.000 2.376 148 L HA 0.403 4.748 4.340 0.008 0.000 0.219 148 L C 2.978 179.851 176.870 0.005 0.000 1.133 148 L CA 2.353 57.134 54.840 -0.099 0.000 0.816 148 L CB -0.481 41.504 42.059 -0.123 0.000 0.933 148 L HN 0.501 nan 8.230 nan 0.000 0.449 149 A N -0.860 122.033 122.820 0.122 0.000 1.970 149 A HA -0.134 4.191 4.320 0.008 0.000 0.216 149 A C 2.500 180.169 177.584 0.142 0.000 1.170 149 A CA 1.011 53.186 52.037 0.230 0.000 0.645 149 A CB -0.368 18.757 19.000 0.209 0.000 0.816 149 A HN 0.335 nan 8.150 nan 0.000 0.447 150 R N -0.393 120.142 120.500 0.059 0.000 2.115 150 R HA 0.017 4.362 4.340 0.008 0.000 0.226 150 R C 2.176 178.430 176.300 -0.077 0.000 1.100 150 R CA 1.172 57.285 56.100 0.022 0.000 0.980 150 R CB -0.257 30.057 30.300 0.022 0.000 0.875 150 R HN 0.422 nan 8.270 nan 0.000 0.445 151 A N 0.024 122.709 122.820 -0.226 0.000 1.897 151 A HA -0.037 4.287 4.320 0.008 0.000 0.215 151 A C 1.336 178.578 177.584 -0.570 0.000 1.181 151 A CA 1.005 52.739 52.037 -0.506 0.000 0.620 151 A CB -0.184 18.304 19.000 -0.853 0.000 0.821 151 A HN 0.302 nan 8.150 nan 0.000 0.443 152 F N -1.605 118.337 119.950 -0.013 0.000 2.484 152 F HA 0.526 5.058 4.527 0.008 0.000 0.268 152 F C 1.384 177.241 175.800 0.096 0.000 0.965 152 F CA 0.476 58.497 58.000 0.035 0.000 1.119 152 F CB -0.549 38.476 39.000 0.041 0.000 1.153 152 F HN 0.444 nan 8.300 nan 0.000 0.689 163 V N 2.643 122.508 119.914 -0.081 0.000 2.432 163 V HA 0.315 4.440 4.120 0.008 0.000 0.271 163 V C 0.166 176.189 176.094 -0.118 0.000 1.046 163 V CA -0.778 61.470 62.300 -0.086 0.000 0.945 163 V CB 1.093 32.873 31.823 -0.070 0.000 0.992 163 V HN 0.510 nan 8.190 nan 0.000 0.471 164 V N 4.013 123.858 119.914 -0.116 0.000 2.614 164 V HA 0.137 4.262 4.120 0.008 0.000 0.291 164 V C 0.886 176.892 176.094 -0.147 0.000 1.049 164 V CA 0.068 62.289 62.300 -0.133 0.000 1.038 164 V CB 1.435 33.187 31.823 -0.118 0.000 0.980 164 V HN 0.965 nan 8.190 nan 0.000 0.481 165 T N 4.691 119.127 114.554 -0.198 0.000 2.901 165 T HA 0.260 4.614 4.350 0.008 0.000 0.301 165 T C 0.492 175.132 174.700 -0.100 0.000 1.012 165 T CA -0.305 61.618 62.100 -0.294 0.000 1.135 165 T CB 0.240 68.814 68.868 -0.491 0.000 0.936 165 T HN 0.422 nan 8.240 nan 0.000 0.539 166 L N 4.903 126.110 121.223 -0.027 0.000 2.693 166 L HA 0.331 4.676 4.340 0.008 0.000 0.235 166 L C 1.374 178.355 176.870 0.185 0.000 1.127 166 L CA -0.009 54.882 54.840 0.084 0.000 0.914 166 L CB -0.579 41.523 42.059 0.071 0.000 1.193 166 L HN 0.731 nan 8.230 nan 0.000 0.502 167 W N -0.345 120.851 121.300 -0.173 0.000 2.331 167 W HA -0.192 4.472 4.660 0.007 0.000 0.291 167 W C 1.528 177.732 176.519 -0.524 0.000 1.214 167 W CA 0.788 57.874 57.345 -0.431 0.000 1.228 167 W CB -1.161 27.844 29.460 -0.757 0.000 1.135 167 W HN 0.251 nan 8.180 nan 0.000 0.537 168 Y N -1.027 119.499 120.300 0.378 0.000 2.584 168 Y HA 0.304 4.858 4.550 0.007 0.000 0.254 168 Y C 1.095 177.208 175.900 0.355 0.000 1.177 168 Y CA -0.884 57.427 58.100 0.352 0.000 1.216 168 Y CB -0.542 38.044 38.460 0.211 0.000 1.172 168 Y HN -0.316 nan 8.280 nan 0.000 0.529 169 R N 1.929 122.606 120.500 0.296 0.000 2.347 169 R HA 0.536 4.881 4.340 0.008 0.000 0.304 169 R C 0.227 176.481 176.300 -0.078 0.000 1.072 169 R CA -0.228 55.941 56.100 0.115 0.000 0.980 169 R CB 0.413 30.729 30.300 0.026 0.000 0.986 169 R HN 0.263 nan 8.270 nan 0.000 0.448 170 A N 6.518 129.175 122.820 -0.270 0.000 2.483 170 A HA 0.158 4.483 4.320 0.008 0.000 0.238 170 A C -1.496 175.742 177.584 -0.577 0.000 1.070 170 A CA -1.146 50.410 52.037 -0.803 0.000 0.770 170 A CB 0.135 18.903 19.000 -0.387 0.000 1.008 170 A HN 0.744 nan 8.150 nan 0.000 0.497 171 P HA -0.207 nan 4.420 nan 0.000 0.220 171 P C 1.007 178.415 177.300 0.180 0.000 1.148 171 P CA 1.525 64.543 63.100 -0.136 0.000 0.803 171 P CB 0.073 31.823 31.700 0.083 0.000 0.782 172 E N 0.674 121.009 120.200 0.225 0.000 2.153 172 E HA -0.138 4.217 4.350 0.008 0.000 0.194 172 E C 2.112 178.822 176.600 0.184 0.000 0.988 172 E CA 1.003 57.623 56.400 0.368 0.000 0.811 172 E CB -1.123 28.807 29.700 0.382 0.000 0.746 172 E HN 0.317 nan 8.360 nan 0.000 0.466 173 I N 0.875 121.467 120.570 0.036 0.000 2.406 173 I HA -0.177 3.997 4.170 0.008 0.000 0.249 173 I C 2.575 178.690 176.117 -0.005 0.000 1.122 173 I CA 0.666 61.946 61.300 -0.034 0.000 1.431 173 I CB -0.188 37.676 38.000 -0.225 0.000 1.087 173 I HN 0.008 nan 8.210 nan 0.000 0.424 174 L N 0.231 121.443 121.223 -0.017 0.000 2.201 174 L HA -0.116 4.229 4.340 0.008 0.000 0.212 174 L C 1.984 178.880 176.870 0.043 0.000 1.105 174 L CA 0.942 55.771 54.840 -0.018 0.000 0.775 174 L CB -0.220 41.797 42.059 -0.070 0.000 0.913 174 L HN 0.269 nan 8.230 nan 0.000 0.440 175 L N -0.332 120.955 121.223 0.107 0.000 2.629 175 L HA 0.198 4.543 4.340 0.008 0.000 0.230 175 L C 1.299 178.236 176.870 0.111 0.000 1.151 175 L CA 0.344 55.274 54.840 0.150 0.000 0.924 175 L CB -0.226 41.942 42.059 0.181 0.000 1.137 175 L HN 0.433 nan 8.230 nan 0.000 0.457 176 G N -0.463 108.391 108.800 0.089 0.000 2.143 176 G HA2 -0.320 3.645 3.960 0.008 0.000 0.249 176 G HA3 -0.320 3.645 3.960 0.008 0.000 0.249 176 G C 0.345 175.294 174.900 0.082 0.000 0.981 176 G CA 0.088 45.232 45.100 0.073 0.000 0.665 176 G HN 0.377 nan 8.290 nan 0.000 0.528 177 C N 0.953 120.332 119.300 0.131 0.000 2.651 177 C HA 0.498 4.963 4.460 0.008 0.000 0.410 177 C C 2.019 177.088 174.990 0.132 0.000 1.372 177 C CA 0.537 59.642 59.018 0.146 0.000 1.707 177 C CB -0.175 27.703 27.740 0.230 0.000 2.501 177 C HN 0.548 nan 8.230 nan 0.000 0.598 178 K N 3.331 123.670 120.400 -0.102 0.000 2.243 178 K HA 0.012 4.336 4.320 0.008 0.000 0.201 178 K C -0.407 175.745 176.600 -0.747 0.000 1.051 178 K CA 1.258 57.299 56.287 -0.410 0.000 0.970 178 K CB 0.134 32.224 32.500 -0.683 0.000 0.755 178 K HN 0.754 nan 8.250 nan 0.000 0.465 179 Y N 1.295 121.514 120.300 -0.136 0.000 2.806 179 Y HA 0.184 4.739 4.550 0.008 0.000 0.364 179 Y C -0.534 175.282 175.900 -0.139 0.000 1.101 179 Y CA -1.760 56.205 58.100 -0.225 0.000 1.256 179 Y CB -0.635 37.765 38.460 -0.099 0.000 1.363 179 Y HN -0.015 nan 8.280 nan 0.000 0.592 180 Y N -1.024 119.354 120.300 0.129 0.000 2.314 180 Y HA 0.631 5.185 4.550 0.007 0.000 0.334 180 Y C 0.734 176.691 175.900 0.096 0.000 1.266 180 Y CA -1.230 56.935 58.100 0.109 0.000 1.391 180 Y CB 0.500 39.006 38.460 0.076 0.000 1.306 180 Y HN 0.285 nan 8.280 nan 0.000 0.558 181 S N -0.889 114.963 115.700 0.253 0.000 2.748 181 S HA 0.258 4.732 4.470 0.008 0.000 0.299 181 S C 1.073 175.733 174.600 0.100 0.000 1.119 181 S CA -0.191 58.091 58.200 0.135 0.000 0.997 181 S CB 0.712 63.964 63.200 0.086 0.000 1.223 181 S HN 0.894 nan 8.310 nan 0.000 0.541 182 T N -1.919 112.605 114.554 -0.051 0.000 2.897 182 T HA -0.037 4.317 4.350 0.008 0.000 0.271 182 T C 1.856 176.487 174.700 -0.116 0.000 1.084 182 T CA 1.100 63.016 62.100 -0.307 0.000 1.123 182 T CB -1.046 67.411 68.868 -0.686 0.000 0.865 182 T HN 0.912 nan 8.240 nan 0.000 0.496 183 A N 1.772 124.607 122.820 0.024 0.000 2.070 183 A HA 0.089 4.414 4.320 0.008 0.000 0.220 183 A C 2.656 180.344 177.584 0.174 0.000 1.159 183 A CA 1.487 53.591 52.037 0.111 0.000 0.656 183 A CB -1.042 18.019 19.000 0.100 0.000 0.800 183 A HN 0.798 nan 8.150 nan 0.000 0.453 184 V N -2.068 117.937 119.914 0.151 0.000 2.427 184 V HA -0.197 3.928 4.120 0.008 0.000 0.248 184 V C 1.655 177.881 176.094 0.219 0.000 1.051 184 V CA 2.330 64.721 62.300 0.152 0.000 1.048 184 V CB -0.786 31.070 31.823 0.055 0.000 0.666 184 V HN 0.391 nan 8.190 nan 0.000 0.456 185 D N 0.522 121.059 120.400 0.228 0.000 2.183 185 D HA -0.016 4.628 4.640 0.008 0.000 0.203 185 D C 2.200 178.652 176.300 0.253 0.000 0.969 185 D CA 1.204 55.354 54.000 0.249 0.000 0.842 185 D CB -0.063 40.973 40.800 0.393 0.000 0.957 185 D HN 0.411 nan 8.370 nan 0.000 0.484 186 I N 0.356 121.094 120.570 0.280 0.000 2.252 186 I HA -0.198 3.976 4.170 0.008 0.000 0.245 186 I C 2.349 178.602 176.117 0.227 0.000 1.102 186 I CA 0.695 62.133 61.300 0.230 0.000 1.385 186 I CB -0.952 37.175 38.000 0.211 0.000 1.064 186 I HN 0.261 nan 8.210 nan 0.000 0.414 187 W N 2.172 123.538 121.300 0.110 0.000 2.354 187 W HA -0.221 4.443 4.660 0.007 0.000 0.315 187 W C 2.572 179.188 176.519 0.163 0.000 1.206 187 W CA 1.880 59.297 57.345 0.120 0.000 1.290 187 W CB -0.378 29.145 29.460 0.104 0.000 1.152 187 W HN 0.093 nan 8.180 nan 0.000 0.489 188 S N 1.322 117.281 115.700 0.432 0.000 2.359 188 S HA -0.249 4.226 4.470 0.008 0.000 0.224 188 S C 1.710 176.430 174.600 0.199 0.000 1.035 188 S CA 1.665 60.078 58.200 0.355 0.000 1.018 188 S CB -0.955 62.388 63.200 0.238 0.000 0.876 188 S HN 0.232 nan 8.310 nan 0.000 0.448 189 L N 1.989 123.291 121.223 0.131 0.000 2.141 189 L HA 0.086 4.430 4.340 0.008 0.000 0.209 189 L C 2.220 179.166 176.870 0.127 0.000 1.094 189 L CA 1.669 56.566 54.840 0.095 0.000 0.763 189 L CB -1.291 40.816 42.059 0.080 0.000 0.908 189 L HN 0.318 nan 8.230 nan 0.000 0.437 190 G N -1.632 107.218 108.800 0.082 0.000 2.408 190 G HA2 -0.230 3.735 3.960 0.008 0.000 0.217 190 G HA3 -0.230 3.735 3.960 0.008 0.000 0.217 190 G C 1.558 176.454 174.900 -0.007 0.000 1.150 190 G CA 0.897 46.030 45.100 0.054 0.000 0.776 190 G HN 0.511 nan 8.290 nan 0.000 0.542 191 C N 0.298 119.579 119.300 -0.032 0.000 2.440 191 C HA 0.131 4.596 4.460 0.008 0.000 0.278 191 C C 2.786 177.870 174.990 0.157 0.000 1.295 191 C CA 0.210 59.228 59.018 0.001 0.000 1.738 191 C CB -0.876 26.972 27.740 0.180 0.000 1.987 191 C HN 0.460 nan 8.230 nan 0.000 0.492 192 I N 0.144 120.849 120.570 0.225 0.000 2.353 192 I HA -0.154 4.021 4.170 0.008 0.000 0.248 192 I C 2.437 178.683 176.117 0.215 0.000 1.119 192 I CA 1.273 62.683 61.300 0.184 0.000 1.417 192 I CB -0.523 37.506 38.000 0.049 0.000 1.078 192 I HN 0.239 nan 8.210 nan 0.000 0.421 193 F N 2.420 122.391 119.950 0.036 0.000 2.069 193 F HA -0.248 4.283 4.527 0.007 0.000 0.298 193 F C 2.479 178.275 175.800 -0.005 0.000 1.113 193 F CA 1.427 59.447 58.000 0.034 0.000 1.214 193 F CB -0.923 38.078 39.000 0.001 0.000 0.978 193 F HN 0.029 nan 8.300 nan 0.000 0.474 194 A N -0.137 122.575 122.820 -0.180 0.000 1.940 194 A HA -0.259 4.066 4.320 0.008 0.000 0.219 194 A C 2.305 179.773 177.584 -0.192 0.000 1.176 194 A CA 1.856 53.688 52.037 -0.343 0.000 0.631 194 A CB -1.070 17.720 19.000 -0.352 0.000 0.814 194 A HN 0.611 nan 8.150 nan 0.000 0.446 195 E N -0.823 119.340 120.200 -0.062 0.000 2.106 195 E HA -0.136 4.219 4.350 0.008 0.000 0.192 195 E C 2.041 178.660 176.600 0.031 0.000 0.984 195 E CA 1.043 57.441 56.400 -0.003 0.000 0.806 195 E CB -0.169 29.598 29.700 0.113 0.000 0.750 195 E HN 0.661 nan 8.360 nan 0.000 0.458 196 M N -0.054 119.600 119.600 0.089 0.000 2.175 196 M HA -0.146 4.339 4.480 0.008 0.000 0.264 196 M C 2.222 178.564 176.300 0.070 0.000 1.063 196 M CA 0.933 56.310 55.300 0.128 0.000 1.119 196 M CB 0.114 32.859 32.600 0.242 0.000 1.377 196 M HN 0.091 nan 8.290 nan 0.000 0.415 197 V N -0.022 119.899 119.914 0.011 0.000 2.323 197 V HA -0.204 3.921 4.120 0.008 0.000 0.244 197 V C 2.564 178.618 176.094 -0.067 0.000 1.041 197 V CA 2.293 64.568 62.300 -0.043 0.000 1.025 197 V CB -1.050 30.668 31.823 -0.175 0.000 0.656 197 V HN 0.613 nan 8.190 nan 0.000 0.451 198 T N -2.803 111.692 114.554 -0.099 0.000 3.054 198 T HA -0.020 4.335 4.350 0.008 0.000 0.259 198 T C 1.121 175.777 174.700 -0.073 0.000 1.092 198 T CA 0.454 62.493 62.100 -0.101 0.000 1.121 198 T CB -0.131 68.649 68.868 -0.146 0.000 0.912 198 T HN 0.478 nan 8.240 nan 0.000 0.489 199 R N -0.104 120.367 120.500 -0.048 0.000 3.774 199 R HA -0.092 4.252 4.340 0.008 0.000 0.320 199 R C -0.081 176.197 176.300 -0.037 0.000 1.175 199 R CA 0.537 56.619 56.100 -0.030 0.000 0.849 199 R CB -1.959 28.320 30.300 -0.034 0.000 1.365 199 R HN 0.524 nan 8.270 nan 0.000 0.502 200 R N -0.311 120.154 120.500 -0.058 0.000 2.604 200 R HA 0.578 4.922 4.340 0.008 0.000 0.270 200 R C -1.068 175.159 176.300 -0.122 0.000 1.052 200 R CA -0.000 56.047 56.100 -0.089 0.000 0.902 200 R CB 1.597 31.822 30.300 -0.124 0.000 1.233 200 R HN 0.180 nan 8.270 nan 0.000 0.455 201 A N 3.110 125.835 122.820 -0.158 0.000 2.511 201 A HA 0.066 4.390 4.320 0.008 0.000 0.242 201 A C 0.871 178.234 177.584 -0.368 0.000 1.069 201 A CA -0.177 51.721 52.037 -0.233 0.000 0.763 201 A CB 0.319 19.023 19.000 -0.494 0.000 1.001 201 A HN 0.732 nan 8.150 nan 0.000 0.498 202 L N 2.113 123.086 121.223 -0.417 0.000 2.005 202 L HA 0.108 4.453 4.340 0.008 0.000 0.207 202 L C 0.199 176.601 176.870 -0.781 0.000 1.072 202 L CA 1.947 56.369 54.840 -0.697 0.000 0.744 202 L CB -0.345 41.163 42.059 -0.918 0.000 0.895 202 L HN 0.612 nan 8.230 nan 0.000 0.433 203 F N 1.023 120.783 119.950 -0.317 0.000 2.550 203 F HA 0.396 4.927 4.527 0.007 0.000 0.348 203 F C -2.044 173.411 175.800 -0.576 0.000 1.219 203 F CA -2.909 54.898 58.000 -0.323 0.000 1.203 203 F CB 0.132 39.048 39.000 -0.140 0.000 1.436 203 F HN 0.039 nan 8.300 nan 0.000 0.541 204 P HA 0.114 nan 4.420 nan 0.000 0.226 204 P C 0.593 177.488 177.300 -0.675 0.000 1.783 204 P CA 0.243 62.499 63.100 -1.407 0.000 0.980 204 P CB 0.196 31.095 31.700 -1.335 0.000 1.967 205 G N 2.055 110.680 108.800 -0.293 0.000 2.406 205 G HA2 0.139 4.104 3.960 0.008 0.000 0.251 205 G HA3 0.139 4.104 3.960 0.008 0.000 0.251 205 G C 0.552 175.572 174.900 0.200 0.000 1.271 205 G CA -0.390 44.709 45.100 -0.003 0.000 0.859 205 G HN 0.290 nan 8.290 nan 0.000 0.540 206 D N -0.949 119.511 120.400 0.101 0.000 2.395 206 D HA 0.112 4.757 4.640 0.008 0.000 0.213 206 D C 0.786 177.109 176.300 0.039 0.000 1.110 206 D CA 0.228 54.295 54.000 0.112 0.000 0.835 206 D CB 0.249 41.105 40.800 0.092 0.000 0.965 206 D HN 0.444 nan 8.370 nan 0.000 0.505 207 S N -1.558 114.143 115.700 0.000 0.000 2.588 207 S HA 0.306 4.781 4.470 0.008 0.000 0.269 207 S C 0.467 175.019 174.600 -0.080 0.000 1.157 207 S CA -0.810 57.364 58.200 -0.043 0.000 0.824 207 S CB 1.743 64.906 63.200 -0.063 0.000 1.126 207 S HN -0.131 nan 8.310 nan 0.000 0.464 208 E N -0.184 119.956 120.200 -0.100 0.000 2.110 208 E HA -0.091 4.264 4.350 0.008 0.000 0.193 208 E C 1.421 177.874 176.600 -0.246 0.000 0.988 208 E CA 1.185 57.505 56.400 -0.134 0.000 0.804 208 E CB -0.204 29.434 29.700 -0.103 0.000 0.745 208 E HN 0.570 nan 8.360 nan 0.000 0.458 209 I N 1.310 121.693 120.570 -0.311 0.000 2.500 209 I HA -0.172 4.003 4.170 0.008 0.000 0.252 209 I C 1.829 177.562 176.117 -0.640 0.000 1.142 209 I CA 1.230 62.176 61.300 -0.591 0.000 1.451 209 I CB 0.027 37.683 38.000 -0.573 0.000 1.093 209 I HN -0.060 nan 8.210 nan 0.000 0.430 210 D N -0.653 119.549 120.400 -0.330 0.000 2.144 210 D HA -0.253 4.392 4.640 0.008 0.000 0.200 210 D C 2.121 178.304 176.300 -0.194 0.000 0.978 210 D CA 1.021 54.903 54.000 -0.196 0.000 0.833 210 D CB 0.036 40.777 40.800 -0.099 0.000 0.961 210 D HN 0.279 nan 8.370 nan 0.000 0.470 211 Q N -0.254 119.427 119.800 -0.198 0.000 2.046 211 Q HA -0.067 4.277 4.340 0.008 0.000 0.200 211 Q C 1.958 177.786 176.000 -0.288 0.000 0.975 211 Q CA 1.077 56.779 55.803 -0.168 0.000 0.836 211 Q CB -0.644 28.036 28.738 -0.096 0.000 0.896 211 Q HN 0.357 nan 8.270 nan 0.000 0.428 212 L N -0.478 120.496 121.223 -0.415 0.000 2.046 212 L HA -0.074 4.271 4.340 0.008 0.000 0.208 212 L C 1.851 178.238 176.870 -0.804 0.000 1.077 212 L CA 1.655 56.103 54.840 -0.654 0.000 0.747 212 L CB -0.686 40.911 42.059 -0.769 0.000 0.896 212 L HN 0.257 nan 8.230 nan 0.000 0.432 213 F N -0.259 119.271 119.950 -0.701 0.000 2.325 213 F HA -0.019 4.513 4.527 0.007 0.000 0.299 213 F C 2.580 178.092 175.800 -0.481 0.000 1.090 213 F CA 0.703 58.375 58.000 -0.547 0.000 1.392 213 F CB -0.873 37.969 39.000 -0.264 0.000 1.053 213 F HN 0.122 nan 8.300 nan 0.000 0.521 214 R N -0.029 120.349 120.500 -0.203 0.000 2.115 214 R HA -0.061 4.284 4.340 0.008 0.000 0.226 214 R C 2.232 178.395 176.300 -0.228 0.000 1.100 214 R CA 1.031 57.022 56.100 -0.182 0.000 0.980 214 R CB -0.314 29.935 30.300 -0.085 0.000 0.875 214 R HN 0.247 nan 8.270 nan 0.000 0.445 215 I N -0.012 120.284 120.570 -0.456 0.000 2.202 215 I HA -0.260 3.914 4.170 0.008 0.000 0.242 215 I C 1.706 177.888 176.117 0.109 0.000 1.091 215 I CA 1.113 62.047 61.300 -0.610 0.000 1.368 215 I CB -0.235 37.528 38.000 -0.394 0.000 1.058 215 I HN 0.041 nan 8.210 nan 0.000 0.410 216 F N 1.377 121.328 119.950 0.002 0.000 2.134 216 F HA -0.145 4.387 4.527 0.008 0.000 0.299 216 F C 2.672 178.469 175.800 -0.005 0.000 1.097 216 F CA 1.225 59.310 58.000 0.142 0.000 1.264 216 F CB -1.200 37.936 39.000 0.227 0.000 1.001 216 F HN 0.004 nan 8.300 nan 0.000 0.479 217 R N -0.806 119.596 120.500 -0.163 0.000 2.120 217 R HA -0.098 4.247 4.340 0.008 0.000 0.234 217 R C 2.018 178.240 176.300 -0.131 0.000 1.123 217 R CA 1.796 57.629 56.100 -0.444 0.000 0.975 217 R CB -0.587 29.290 30.300 -0.706 0.000 0.866 217 R HN 0.221 nan 8.270 nan 0.000 0.446 218 T N 0.532 115.084 114.554 -0.003 0.000 2.953 218 T HA 0.117 4.471 4.350 0.008 0.000 0.247 218 T C 1.560 176.299 174.700 0.066 0.000 1.029 218 T CA 0.628 62.749 62.100 0.036 0.000 1.144 218 T CB 0.191 69.162 68.868 0.172 0.000 0.870 218 T HN 0.089 nan 8.240 nan 0.000 0.446 219 L N 0.657 121.987 121.223 0.179 0.000 2.607 219 L HA 0.395 4.740 4.340 0.008 0.000 0.228 219 L C 1.078 178.180 176.870 0.387 0.000 1.123 219 L CA -0.301 54.687 54.840 0.246 0.000 0.890 219 L CB -0.517 41.653 42.059 0.185 0.000 1.103 219 L HN 0.411 nan 8.230 nan 0.000 0.468 220 G N 0.483 109.484 108.800 0.334 0.000 2.777 220 G HA2 -0.196 3.769 3.960 0.008 0.000 0.686 220 G HA3 -0.196 3.769 3.960 0.008 0.000 0.686 220 G C -0.215 174.805 174.900 0.200 0.000 1.177 220 G CA -0.813 44.458 45.100 0.285 0.000 0.775 220 G HN -0.027 nan 8.290 nan 0.000 0.613 221 T N 5.179 119.748 114.554 0.025 0.000 2.829 221 T HA 0.430 4.784 4.350 0.008 0.000 0.293 221 T C -1.167 173.286 174.700 -0.411 0.000 0.970 221 T CA 0.360 62.196 62.100 -0.440 0.000 1.168 221 T CB 0.955 69.663 68.868 -0.267 0.000 0.911 221 T HN 0.651 nan 8.240 nan 0.000 0.535 222 P HA 0.289 nan 4.420 nan 0.000 0.275 222 P C -0.936 176.220 177.300 -0.240 0.000 1.228 222 P CA -0.422 62.378 63.100 -0.501 0.000 0.786 222 P CB 0.859 32.109 31.700 -0.751 0.000 0.927 223 D N -0.036 120.285 120.400 -0.132 0.000 2.714 223 D HA 0.205 4.850 4.640 0.008 0.000 0.278 223 D C 0.798 177.042 176.300 -0.092 0.000 1.102 223 D CA -0.645 53.288 54.000 -0.111 0.000 1.108 223 D CB 0.176 40.942 40.800 -0.057 0.000 1.444 223 D HN 0.123 nan 8.370 nan 0.000 0.568 224 E N -0.464 119.676 120.200 -0.099 0.000 2.409 224 E HA -0.032 4.322 4.350 0.008 0.000 0.198 224 E C 1.865 178.463 176.600 -0.002 0.000 1.024 224 E CA 0.375 56.733 56.400 -0.070 0.000 0.861 224 E CB -0.050 29.598 29.700 -0.086 0.000 0.788 224 E HN 0.338 nan 8.360 nan 0.000 0.521 225 V N 0.943 120.863 119.914 0.010 0.000 2.255 225 V HA -0.184 3.941 4.120 0.008 0.000 0.243 225 V C 2.571 178.703 176.094 0.063 0.000 1.038 225 V CA 1.736 64.055 62.300 0.031 0.000 1.008 225 V CB -0.714 31.125 31.823 0.026 0.000 0.645 225 V HN 0.217 nan 8.190 nan 0.000 0.449 226 V N -4.562 115.406 119.914 0.091 0.000 2.951 226 V HA 0.029 4.153 4.120 0.008 0.000 0.255 226 V C 0.735 176.960 176.094 0.218 0.000 1.088 226 V CA 0.560 62.940 62.300 0.133 0.000 1.109 226 V CB -0.166 31.764 31.823 0.179 0.000 0.724 226 V HN 0.600 nan 8.190 nan 0.000 0.471 227 W N 2.076 123.368 121.300 -0.014 0.000 2.409 227 W HA 0.602 5.266 4.660 0.008 0.000 0.285 227 W C -3.465 173.028 176.519 -0.042 0.000 1.030 227 W CA -3.310 54.031 57.345 -0.006 0.000 1.330 227 W CB 1.086 30.542 29.460 -0.007 0.000 1.236 227 W HN 0.070 nan 8.180 nan 0.000 0.341 228 P HA 0.301 nan 4.420 nan 0.000 0.267 228 P C 0.761 178.088 177.300 0.046 0.000 1.209 228 P CA 1.940 65.097 63.100 0.095 0.000 0.763 228 P CB 0.918 32.674 31.700 0.094 0.000 0.816 229 G N 2.032 110.766 108.800 -0.111 0.000 2.176 229 G HA2 -0.277 3.687 3.960 0.008 0.000 0.232 229 G HA3 -0.277 3.687 3.960 0.008 0.000 0.232 229 G C 0.922 175.580 174.900 -0.404 0.000 0.986 229 G CA 0.097 45.092 45.100 -0.176 0.000 0.643 229 G HN 0.494 nan 8.290 nan 0.000 0.522 230 V N 1.657 121.176 119.914 -0.658 0.000 2.515 230 V HA -0.059 4.065 4.120 0.008 0.000 0.250 230 V C 2.968 178.508 176.094 -0.923 0.000 1.058 230 V CA 3.678 65.377 62.300 -1.001 0.000 1.064 230 V CB -0.413 30.739 31.823 -1.118 0.000 0.675 230 V HN 1.049 nan 8.190 nan 0.000 0.461 231 T N -3.429 110.584 114.554 -0.901 0.000 3.072 231 T HA -0.039 4.315 4.350 0.008 0.000 0.266 231 T C 1.561 175.968 174.700 -0.488 0.000 1.127 231 T CA 1.387 62.835 62.100 -1.087 0.000 1.107 231 T CB -0.151 68.311 68.868 -0.678 0.000 0.910 231 T HN 0.443 nan 8.240 nan 0.000 0.513 232 S N 0.458 115.959 115.700 -0.332 0.000 2.540 232 S HA 0.419 4.893 4.470 0.008 0.000 0.218 232 S C 0.602 175.141 174.600 -0.102 0.000 0.977 232 S CA -0.424 57.681 58.200 -0.159 0.000 0.918 232 S CB -0.221 62.904 63.200 -0.124 0.000 0.806 232 S HN 0.499 nan 8.310 nan 0.000 0.496 233 M N 2.149 121.669 119.600 -0.134 0.000 2.249 233 M HA 0.107 4.592 4.480 0.008 0.000 0.340 233 M C -1.564 174.752 176.300 0.026 0.000 1.166 233 M CA -1.524 53.745 55.300 -0.052 0.000 1.115 233 M CB 0.026 32.567 32.600 -0.098 0.000 1.606 233 M HN -0.106 nan 8.290 nan 0.000 0.448 234 P HA -0.226 nan 4.420 nan 0.000 0.219 234 P C 0.125 177.448 177.300 0.038 0.000 1.158 234 P CA 1.545 64.665 63.100 0.033 0.000 0.895 234 P CB 0.131 31.851 31.700 0.032 0.000 0.792 235 D N -3.688 116.752 120.400 0.067 0.000 2.368 235 D HA 0.045 4.689 4.640 0.008 0.000 0.218 235 D C 0.166 176.514 176.300 0.081 0.000 1.112 235 D CA -0.235 53.806 54.000 0.068 0.000 0.834 235 D CB -0.483 40.369 40.800 0.086 0.000 0.953 235 D HN 0.240 nan 8.370 nan 0.000 0.505 236 Y N 2.083 122.355 120.300 -0.048 0.000 2.346 236 Y HA 0.186 4.741 4.550 0.008 0.000 0.330 236 Y C -0.056 175.572 175.900 -0.454 0.000 1.178 236 Y CA 0.010 58.011 58.100 -0.164 0.000 1.331 236 Y CB 0.560 38.948 38.460 -0.121 0.000 1.253 236 Y HN -0.379 nan 8.280 nan 0.000 0.529 237 K N 7.401 126.749 120.400 -1.754 0.000 2.426 237 K HA 0.273 4.598 4.320 0.008 0.000 0.254 237 K C -2.377 173.481 176.600 -1.237 0.000 0.936 237 K CA -2.091 53.477 56.287 -1.198 0.000 0.801 237 K CB 1.638 33.535 32.500 -1.006 0.000 1.139 237 K HN 0.385 nan 8.250 nan 0.000 0.424 238 P HA -0.141 nan 4.420 nan 0.000 0.223 238 P C 0.829 178.010 177.300 -0.198 0.000 1.144 238 P CA 1.127 64.112 63.100 -0.192 0.000 0.783 238 P CB 0.314 31.984 31.700 -0.051 0.000 0.771 239 S N -2.590 112.962 115.700 -0.247 0.000 2.603 239 S HA 0.031 4.506 4.470 0.008 0.000 0.220 239 S C 0.542 175.140 174.600 -0.005 0.000 0.967 239 S CA -0.235 57.895 58.200 -0.117 0.000 0.920 239 S CB -1.017 62.133 63.200 -0.085 0.000 0.773 239 S HN -0.137 nan 8.310 nan 0.000 0.529 240 F N 3.745 123.611 119.950 -0.141 0.000 2.578 240 F HA 0.372 4.903 4.527 0.007 0.000 0.381 240 F C -2.072 173.572 175.800 -0.261 0.000 1.069 240 F CA -2.816 55.136 58.000 -0.080 0.000 1.231 240 F CB -0.608 38.393 39.000 0.002 0.000 1.086 240 F HN 0.061 nan 8.300 nan 0.000 0.564 241 P HA 0.052 nan 4.420 nan 0.000 0.268 241 P C -0.963 175.912 177.300 -0.709 0.000 1.205 241 P CA -0.118 62.531 63.100 -0.752 0.000 0.771 241 P CB 0.440 31.264 31.700 -1.459 0.000 0.858 242 K N 2.850 122.926 120.400 -0.539 0.000 2.266 242 K HA 0.225 4.549 4.320 0.008 0.000 0.274 242 K C -0.567 175.874 176.600 -0.264 0.000 1.090 242 K CA -0.252 55.858 56.287 -0.295 0.000 0.925 242 K CB 0.505 32.907 32.500 -0.162 0.000 1.225 242 K HN 0.462 nan 8.250 nan 0.000 0.458 243 W N 1.513 122.784 121.300 -0.048 0.000 2.512 243 W HA 0.465 5.129 4.660 0.007 0.000 0.335 243 W C 0.338 176.860 176.519 0.005 0.000 1.088 243 W CA -1.215 56.119 57.345 -0.017 0.000 1.236 243 W CB 1.340 30.801 29.460 0.001 0.000 1.307 243 W HN 0.454 nan 8.180 nan 0.000 0.567 244 A N 3.001 125.976 122.820 0.258 0.000 2.304 244 A HA 0.463 4.788 4.320 0.008 0.000 0.271 244 A C 0.191 177.872 177.584 0.161 0.000 1.091 244 A CA -0.575 51.560 52.037 0.164 0.000 0.812 244 A CB 0.452 19.522 19.000 0.117 0.000 1.056 244 A HN 0.682 nan 8.150 nan 0.000 0.489 245 R N 0.827 121.414 120.500 0.144 0.000 2.438 245 R HA 0.217 4.561 4.340 0.008 0.000 0.287 245 R C -0.398 175.954 176.300 0.088 0.000 1.077 245 R CA 0.071 56.255 56.100 0.141 0.000 1.034 245 R CB 0.315 30.721 30.300 0.176 0.000 0.993 245 R HN 0.841 nan 8.270 nan 0.000 0.459 246 Q N 1.916 121.740 119.800 0.039 0.000 2.222 246 Q HA 0.105 4.449 4.340 0.008 0.000 0.252 246 Q C -1.016 174.970 176.000 -0.024 0.000 0.926 246 Q CA -0.553 55.242 55.803 -0.014 0.000 0.899 246 Q CB 1.674 30.368 28.738 -0.074 0.000 1.250 246 Q HN 0.582 nan 8.270 nan 0.000 0.441 247 D N -0.024 120.375 120.400 -0.002 0.000 2.372 247 D HA 0.022 4.666 4.640 0.008 0.000 0.243 247 D C -0.032 176.258 176.300 -0.015 0.000 1.121 247 D CA 0.072 54.104 54.000 0.054 0.000 0.898 247 D CB 0.576 41.409 40.800 0.054 0.000 1.202 247 D HN 0.380 nan 8.370 nan 0.000 0.428 248 F N 0.962 120.888 119.950 -0.041 0.000 2.333 248 F HA -0.130 4.403 4.527 0.010 0.000 0.300 248 F C 2.624 178.366 175.800 -0.096 0.000 1.083 248 F CA 0.959 58.909 58.000 -0.082 0.000 1.395 248 F CB -0.303 38.638 39.000 -0.099 0.000 1.056 248 F HN 0.408 nan 8.300 nan 0.000 0.529 249 S N -0.539 115.201 115.700 0.066 0.000 2.423 249 S HA -0.210 4.264 4.470 0.008 0.000 0.231 249 S C 2.011 176.585 174.600 -0.044 0.000 1.014 249 S CA 1.047 59.252 58.200 0.008 0.000 0.965 249 S CB -0.420 62.789 63.200 0.015 0.000 0.785 249 S HN 0.473 nan 8.310 nan 0.000 0.495 250 K N 0.729 121.086 120.400 -0.070 0.000 2.262 250 K HA 0.136 4.461 4.320 0.008 0.000 0.200 250 K C 1.731 178.239 176.600 -0.154 0.000 1.049 250 K CA 0.748 56.977 56.287 -0.098 0.000 0.979 250 K CB 0.015 32.462 32.500 -0.088 0.000 0.773 250 K HN 0.339 nan 8.250 nan 0.000 0.474 251 V N 1.058 120.836 119.914 -0.226 0.000 2.407 251 V HA -0.106 4.018 4.120 0.008 0.000 0.245 251 V C 1.422 177.354 176.094 -0.270 0.000 1.041 251 V CA 1.308 63.417 62.300 -0.318 0.000 1.040 251 V CB 0.553 32.030 31.823 -0.576 0.000 0.671 251 V HN 0.295 nan 8.190 nan 0.000 0.455 252 V N -1.649 118.139 119.914 -0.209 0.000 2.666 252 V HA 0.461 4.586 4.120 0.008 0.000 0.306 252 V C -2.496 173.510 176.094 -0.146 0.000 1.156 252 V CA -1.772 60.408 62.300 -0.199 0.000 1.274 252 V CB 0.103 31.772 31.823 -0.256 0.000 1.536 252 V HN 0.292 nan 8.190 nan 0.000 0.640 253 P HA 0.368 nan 4.420 nan 0.000 0.274 253 P C -2.278 174.976 177.300 -0.076 0.000 1.231 253 P CA -1.102 61.950 63.100 -0.080 0.000 0.790 253 P CB 1.156 32.816 31.700 -0.066 0.000 0.951 254 P HA 0.203 nan 4.420 nan 0.000 0.248 254 P C -0.023 177.263 177.300 -0.024 0.000 1.708 254 P CA -0.522 62.558 63.100 -0.033 0.000 1.062 254 P CB -0.014 31.674 31.700 -0.020 0.000 1.562 255 L N 2.454 123.646 121.223 -0.052 0.000 2.499 255 L HA 0.077 4.422 4.340 0.008 0.000 0.273 255 L C 0.446 177.301 176.870 -0.025 0.000 1.195 255 L CA 0.175 54.985 54.840 -0.049 0.000 0.882 255 L CB -0.193 41.767 42.059 -0.164 0.000 1.133 255 L HN 0.063 nan 8.230 nan 0.000 0.483 256 D N 2.089 122.508 120.400 0.032 0.000 2.369 256 D HA -0.029 4.616 4.640 0.008 0.000 0.241 256 D C 0.829 177.136 176.300 0.011 0.000 1.271 256 D CA -0.096 53.931 54.000 0.044 0.000 0.942 256 D CB 0.426 41.287 40.800 0.101 0.000 1.129 256 D HN 0.625 nan 8.370 nan 0.000 0.476 257 E N -0.523 119.691 120.200 0.023 0.000 2.118 257 E HA -0.209 4.145 4.350 0.008 0.000 0.195 257 E C 1.168 177.778 176.600 0.016 0.000 0.992 257 E CA 1.518 57.924 56.400 0.009 0.000 0.804 257 E CB -0.200 29.511 29.700 0.019 0.000 0.741 257 E HN 0.460 nan 8.360 nan 0.000 0.458 258 D N -1.033 119.414 120.400 0.078 0.000 2.117 258 D HA -0.097 4.548 4.640 0.008 0.000 0.197 258 D C 1.826 178.108 176.300 -0.029 0.000 0.987 258 D CA 1.451 55.549 54.000 0.163 0.000 0.829 258 D CB -0.554 40.431 40.800 0.307 0.000 0.961 258 D HN 0.371 nan 8.370 nan 0.000 0.460 259 G N 0.639 109.265 108.800 -0.289 0.000 2.402 259 G HA2 -0.235 3.730 3.960 0.008 0.000 0.216 259 G HA3 -0.235 3.730 3.960 0.008 0.000 0.216 259 G C 1.736 176.377 174.900 -0.432 0.000 1.162 259 G CA 0.185 44.794 45.100 -0.818 0.000 0.777 259 G HN 0.211 nan 8.290 nan 0.000 0.539 260 R N 0.279 120.615 120.500 -0.274 0.000 2.115 260 R HA -0.010 4.335 4.340 0.008 0.000 0.230 260 R C 2.845 178.936 176.300 -0.349 0.000 1.111 260 R CA 1.239 57.193 56.100 -0.243 0.000 0.976 260 R CB -0.358 29.876 30.300 -0.110 0.000 0.870 260 R HN 0.396 nan 8.270 nan 0.000 0.445 261 S N 0.952 116.510 115.700 -0.237 0.000 2.368 261 S HA -0.099 4.376 4.470 0.008 0.000 0.224 261 S C 1.873 176.277 174.600 -0.327 0.000 1.029 261 S CA 0.840 58.925 58.200 -0.192 0.000 0.988 261 S CB -0.094 63.137 63.200 0.052 0.000 0.838 261 S HN 0.212 nan 8.310 nan 0.000 0.462 262 L N 1.380 122.290 121.223 -0.521 0.000 2.056 262 L HA 0.117 4.462 4.340 0.008 0.000 0.207 262 L C 2.126 178.769 176.870 -0.377 0.000 1.078 262 L CA 1.589 55.998 54.840 -0.719 0.000 0.749 262 L CB -0.921 40.611 42.059 -0.878 0.000 0.901 262 L HN 0.424 nan 8.230 nan 0.000 0.433 263 L N -0.495 120.562 121.223 -0.278 0.000 2.046 263 L HA -0.189 4.156 4.340 0.008 0.000 0.208 263 L C 2.772 179.399 176.870 -0.405 0.000 1.077 263 L CA 2.162 56.877 54.840 -0.209 0.000 0.747 263 L CB -0.901 41.025 42.059 -0.221 0.000 0.896 263 L HN 0.599 nan 8.230 nan 0.000 0.432 264 S N -1.590 113.661 115.700 -0.749 0.000 2.382 264 S HA -0.248 4.226 4.470 0.008 0.000 0.228 264 S C 1.844 175.995 174.600 -0.747 0.000 1.027 264 S CA 1.253 58.892 58.200 -0.934 0.000 0.991 264 S CB -0.671 61.886 63.200 -1.071 0.000 0.823 264 S HN 0.675 nan 8.310 nan 0.000 0.469 265 Q N 0.153 119.563 119.800 -0.651 0.000 2.245 265 Q HA 0.192 4.537 4.340 0.008 0.000 0.201 265 Q C 2.089 177.859 176.000 -0.384 0.000 0.955 265 Q CA 1.001 56.393 55.803 -0.686 0.000 0.870 265 Q CB -0.263 28.285 28.738 -0.317 0.000 0.945 265 Q HN 0.640 nan 8.270 nan 0.000 0.461 266 M N -0.187 119.253 119.600 -0.266 0.000 2.447 266 M HA 0.000 4.485 4.480 0.008 0.000 0.264 266 M C 1.169 177.395 176.300 -0.124 0.000 1.095 266 M CA 0.875 56.106 55.300 -0.115 0.000 1.125 266 M CB 0.421 32.980 32.600 -0.068 0.000 1.389 266 M HN 0.111 nan 8.290 nan 0.000 0.459 267 L N -1.189 119.895 121.223 -0.232 0.000 2.818 267 L HA 0.196 4.540 4.340 0.008 0.000 0.243 267 L C 0.011 176.905 176.870 0.040 0.000 1.185 267 L CA -0.307 54.355 54.840 -0.296 0.000 0.988 267 L CB -0.548 41.294 42.059 -0.362 0.000 1.292 267 L HN 0.223 nan 8.230 nan 0.000 0.519 268 H N -1.224 117.880 119.070 0.058 0.000 2.886 268 H HA -0.048 4.512 4.556 0.007 0.000 0.329 268 H C 0.529 175.907 175.328 0.082 0.000 1.044 268 H CA -0.304 55.781 56.048 0.061 0.000 1.456 268 H CB 1.035 30.816 29.762 0.032 0.000 1.464 268 H HN 0.029 nan 8.280 nan 0.000 0.573 269 Y N 0.925 121.328 120.300 0.171 0.000 2.097 269 Y HA -0.231 4.323 4.550 0.007 0.000 0.282 269 Y C 1.465 176.749 175.900 -1.027 0.000 1.152 269 Y CA 1.451 59.416 58.100 -0.225 0.000 1.136 269 Y CB -0.099 38.376 38.460 0.024 0.000 0.975 269 Y HN 0.646 nan 8.280 nan 0.000 0.498 270 D N 0.180 120.201 120.400 -0.632 0.000 2.371 270 D HA 0.024 4.669 4.640 0.008 0.000 0.256 270 D C -1.937 174.138 176.300 -0.375 0.000 1.193 270 D CA -1.825 51.678 54.000 -0.829 0.000 0.881 270 D CB 1.307 41.931 40.800 -0.295 0.000 1.143 270 D HN 0.032 nan 8.370 nan 0.000 0.473 271 P HA -0.087 nan 4.420 nan 0.000 0.219 271 P C 0.448 177.754 177.300 0.010 0.000 1.146 271 P CA 1.097 64.158 63.100 -0.065 0.000 0.808 271 P CB 0.284 31.997 31.700 0.022 0.000 0.779 272 N N -1.130 117.575 118.700 0.008 0.000 2.354 272 N HA -0.051 4.693 4.740 0.008 0.000 0.179 272 N C 1.543 177.079 175.510 0.044 0.000 1.021 272 N CA 0.678 53.751 53.050 0.039 0.000 0.887 272 N CB -0.143 38.375 38.487 0.052 0.000 0.974 272 N HN 0.040 nan 8.380 nan 0.000 0.437 273 K N 0.576 120.993 120.400 0.028 0.000 2.262 273 K HA 0.076 4.401 4.320 0.008 0.000 0.200 273 K C 0.467 177.183 176.600 0.193 0.000 1.049 273 K CA 0.005 56.325 56.287 0.056 0.000 0.979 273 K CB 0.192 32.647 32.500 -0.076 0.000 0.773 273 K HN 0.132 nan 8.250 nan 0.000 0.474 274 R N 2.001 122.602 120.500 0.169 0.000 2.502 274 R HA 0.039 4.383 4.340 0.008 0.000 0.292 274 R C 0.127 176.508 176.300 0.135 0.000 0.998 274 R CA -0.015 56.194 56.100 0.182 0.000 1.056 274 R CB 0.022 30.413 30.300 0.153 0.000 0.939 274 R HN 0.079 nan 8.270 nan 0.000 0.411 275 I N 3.866 124.499 120.570 0.106 0.000 2.775 275 I HA -0.124 4.051 4.170 0.008 0.000 0.290 275 I C 0.470 176.651 176.117 0.107 0.000 1.203 275 I CA 0.613 61.969 61.300 0.093 0.000 1.433 275 I CB 0.657 38.691 38.000 0.055 0.000 1.354 275 I HN 0.805 nan 8.210 nan 0.000 0.579 276 S N 5.825 121.591 115.700 0.111 0.000 2.624 276 S HA 0.392 4.867 4.470 0.008 0.000 0.263 276 S C 1.064 175.742 174.600 0.131 0.000 1.287 276 S CA -0.210 58.067 58.200 0.128 0.000 0.990 276 S CB 1.613 64.878 63.200 0.109 0.000 0.950 276 S HN 0.785 nan 8.310 nan 0.000 0.561 277 A N 0.895 123.808 122.820 0.156 0.000 1.930 277 A HA -0.037 4.288 4.320 0.008 0.000 0.217 277 A C 2.182 179.791 177.584 0.042 0.000 1.175 277 A CA 1.582 53.672 52.037 0.088 0.000 0.627 277 A CB -0.828 18.197 19.000 0.041 0.000 0.815 277 A HN 0.916 nan 8.150 nan 0.000 0.443 278 K N -0.407 120.025 120.400 0.053 0.000 2.025 278 K HA -0.035 4.290 4.320 0.008 0.000 0.207 278 K C 2.124 178.765 176.600 0.069 0.000 1.049 278 K CA 1.106 57.414 56.287 0.036 0.000 0.933 278 K CB -0.268 32.255 32.500 0.038 0.000 0.714 278 K HN 0.378 nan 8.250 nan 0.000 0.438 279 A N 0.662 123.538 122.820 0.093 0.000 2.014 279 A HA -0.013 4.312 4.320 0.008 0.000 0.218 279 A C 2.184 179.872 177.584 0.174 0.000 1.163 279 A CA 1.533 53.642 52.037 0.120 0.000 0.652 279 A CB -0.503 18.564 19.000 0.111 0.000 0.808 279 A HN 0.429 nan 8.150 nan 0.000 0.449 280 A N -0.250 122.673 122.820 0.172 0.000 1.969 280 A HA 0.058 4.383 4.320 0.008 0.000 0.218 280 A C 2.018 179.843 177.584 0.401 0.000 1.169 280 A CA 1.192 53.379 52.037 0.249 0.000 0.635 280 A CB -0.490 18.619 19.000 0.183 0.000 0.810 280 A HN 0.460 nan 8.150 nan 0.000 0.445 281 L N -1.070 120.283 121.223 0.217 0.000 2.275 281 L HA -0.105 4.240 4.340 0.008 0.000 0.215 281 L C 2.658 179.741 176.870 0.354 0.000 1.119 281 L CA 0.837 55.772 54.840 0.158 0.000 0.790 281 L CB -0.237 41.775 42.059 -0.079 0.000 0.919 281 L HN 0.423 nan 8.230 nan 0.000 0.443 282 A N -1.966 121.032 122.820 0.296 0.000 2.238 282 A HA -0.044 4.281 4.320 0.008 0.000 0.210 282 A C 0.692 178.439 177.584 0.272 0.000 1.179 282 A CA -0.128 52.057 52.037 0.248 0.000 0.827 282 A CB -0.640 18.453 19.000 0.156 0.000 0.856 282 A HN 0.380 nan 8.150 nan 0.000 0.488 283 H N 0.373 119.610 119.070 0.279 0.000 2.928 283 H HA 0.197 4.758 4.556 0.009 0.000 0.338 283 H C -1.729 173.696 175.328 0.163 0.000 1.047 283 H CA -0.856 55.308 56.048 0.192 0.000 1.435 283 H CB 0.890 30.750 29.762 0.163 0.000 1.428 283 H HN -0.022 nan 8.280 nan 0.000 0.590 284 P HA -0.209 nan 4.420 nan 0.000 0.219 284 P C 0.975 178.319 177.300 0.073 0.000 1.144 284 P CA 0.991 64.052 63.100 -0.066 0.000 0.806 284 P CB -0.068 31.524 31.700 -0.180 0.000 0.771 285 F N -0.903 119.053 119.950 0.009 0.000 2.269 285 F HA -0.097 4.434 4.527 0.007 0.000 0.301 285 F C 1.279 176.873 175.800 -0.342 0.000 1.082 285 F CA 1.187 59.064 58.000 -0.206 0.000 1.360 285 F CB -0.509 38.248 39.000 -0.405 0.000 1.041 285 F HN -0.170 nan 8.300 nan 0.000 0.512 286 F N -0.129 119.836 119.950 0.025 0.000 2.645 286 F HA 0.148 4.679 4.527 0.007 0.000 0.300 286 F C 2.064 177.736 175.800 -0.214 0.000 1.115 286 F CA -0.193 57.695 58.000 -0.187 0.000 1.355 286 F CB -0.845 38.138 39.000 -0.028 0.000 1.026 286 F HN -0.032 nan 8.300 nan 0.000 0.536 287 Q N 0.854 120.641 119.800 -0.021 0.000 2.084 287 Q HA -0.162 4.183 4.340 0.008 0.000 0.202 287 Q C 1.070 177.016 176.000 -0.092 0.000 0.978 287 Q CA 1.685 57.465 55.803 -0.039 0.000 0.844 287 Q CB -0.206 28.513 28.738 -0.032 0.000 0.898 287 Q HN 0.501 nan 8.270 nan 0.000 0.426 288 D N -0.482 119.837 120.400 -0.135 0.000 2.615 288 D HA 0.032 4.677 4.640 0.008 0.000 0.236 288 D C 0.219 176.405 176.300 -0.189 0.000 1.233 288 D CA -0.259 53.656 54.000 -0.142 0.000 0.829 288 D CB -0.249 40.479 40.800 -0.120 0.000 1.024 288 D HN -0.134 nan 8.370 nan 0.000 0.490 289 V N 1.480 121.248 119.914 -0.242 0.000 2.637 289 V HA 0.366 4.490 4.120 0.008 0.000 0.296 289 V C 0.354 176.293 176.094 -0.258 0.000 1.046 289 V CA 0.646 62.763 62.300 -0.306 0.000 1.066 289 V CB 0.913 32.400 31.823 -0.560 0.000 0.968 289 V HN 0.608 nan 8.190 nan 0.000 0.483 290 T N 3.231 117.669 114.554 -0.193 0.000 2.716 290 T HA 0.494 4.849 4.350 0.008 0.000 0.286 290 T C -0.647 173.997 174.700 -0.094 0.000 1.052 290 T CA -0.886 61.136 62.100 -0.130 0.000 1.024 290 T CB 1.677 70.486 68.868 -0.098 0.000 1.349 290 T HN 0.628 nan 8.240 nan 0.000 0.525 291 K N 1.851 122.215 120.400 -0.059 0.000 2.540 291 K HA 0.457 4.782 4.320 0.008 0.000 0.218 291 K C -2.675 173.900 176.600 -0.041 0.000 1.017 291 K CA -1.642 54.627 56.287 -0.029 0.000 1.029 291 K CB 0.448 32.949 32.500 0.001 0.000 1.348 291 K HN 0.418 nan 8.250 nan 0.000 0.508 292 P HA 0.029 nan 4.420 nan 0.000 0.274 292 P C -1.030 176.232 177.300 -0.064 0.000 1.237 292 P CA -0.722 62.337 63.100 -0.068 0.000 0.793 292 P CB 1.009 32.658 31.700 -0.084 0.000 0.977 293 V N 3.226 123.101 119.914 -0.066 0.000 2.432 293 V HA 0.417 4.542 4.120 0.008 0.000 0.275 293 V C -2.075 173.972 176.094 -0.078 0.000 1.043 293 V CA -1.961 60.298 62.300 -0.068 0.000 0.925 293 V CB 0.716 32.492 31.823 -0.078 0.000 0.985 293 V HN 0.561 nan 8.190 nan 0.000 0.466 294 P HA 0.298 nan 4.420 nan 0.000 0.278 294 P C -1.038 176.286 177.300 0.040 0.000 1.266 294 P CA -0.441 62.679 63.100 0.033 0.000 0.807 294 P CB 0.679 32.359 31.700 -0.034 0.000 1.094 295 H N 1.101 120.292 119.070 0.203 0.000 2.787 295 H HA 0.364 4.925 4.556 0.008 0.000 0.275 295 H C -0.390 175.081 175.328 0.238 0.000 1.183 295 H CA -0.148 56.001 56.048 0.168 0.000 1.290 295 H CB -0.263 29.580 29.762 0.135 0.000 1.438 295 H HN 0.245 nan 8.280 nan 0.000 0.487 296 L N 4.076 125.459 121.223 0.268 0.000 2.305 296 L HA 0.351 4.696 4.340 0.008 0.000 0.284 296 L C 0.314 177.281 176.870 0.162 0.000 1.013 296 L CA -0.762 54.204 54.840 0.210 0.000 0.819 296 L CB 1.487 43.600 42.059 0.091 0.000 1.227 296 L HN 0.255 nan 8.230 nan 0.000 0.417 297 R N 3.891 124.485 120.500 0.158 0.000 2.287 297 R HA 0.535 4.880 4.340 0.008 0.000 0.316 297 R C -0.829 175.534 176.300 0.105 0.000 1.050 297 R CA -0.177 55.990 56.100 0.112 0.000 0.983 297 R CB 0.386 30.741 30.300 0.091 0.000 1.140 297 R HN 0.498 nan 8.270 nan 0.000 0.528 298 L N 0.000 121.278 121.223 0.092 0.000 2.949 298 L HA 0.000 4.345 4.340 0.008 0.000 0.249 298 L CA 0.000 54.905 54.840 0.108 0.000 0.813 298 L CB 0.000 42.118 42.059 0.098 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502