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 1pjp_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGTECKPH SRPYMAYLEI NGPSKFcGGF LIRRNFVLTA AHcAGRXSIT DATA SEQUENCE VTLGAHNITE XEETWQKLEV IKQFRHPKYN TSTLHHDIML LKLKEKASLT DATA SEQUENCE LAVGTLPFPS QKNFVPPGRM cRVAGWGRTG VLKXPGSDTL QEVKLRLMDP DATA SEQUENCE QAcSXXHFRD FHNLQLcVGR KTKSAFKGDS GGPLLcAXXX XGAAQGIVSY DATA SEQUENCE GRSDAKXXPP AVFTRISHYQ PWINQILQAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.192 176.117 0.125 0.000 1.063 16 I CA 0.000 61.388 61.300 0.147 0.000 1.566 16 I CB 0.000 38.050 38.000 0.083 0.000 1.214 17 I N 4.296 124.927 120.570 0.101 0.000 2.336 17 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 17 I C 1.190 177.324 176.117 0.029 0.000 0.991 17 I CA -0.041 61.284 61.300 0.042 0.000 1.227 17 I CB 1.738 39.720 38.000 -0.031 0.000 1.366 17 I HN 0.904 nan 8.210 nan 0.000 0.466 18 G N 4.125 112.937 108.800 0.020 0.000 2.160 18 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.251 18 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.251 18 G C 0.352 175.264 174.900 0.020 0.000 1.008 18 G CA 0.129 45.238 45.100 0.015 0.000 0.724 18 G HN 0.966 nan 8.290 nan 0.000 0.514 19 G N -1.205 107.611 108.800 0.027 0.000 2.557 19 G HA2 0.889 4.848 3.960 -0.000 0.000 0.302 19 G HA3 0.889 4.848 3.960 -0.000 0.000 0.302 19 G C 0.101 175.011 174.900 0.015 0.000 1.311 19 G CA 0.453 45.566 45.100 0.022 0.000 1.030 19 G HN 1.286 nan 8.290 nan 0.000 0.509 20 T N -2.352 112.207 114.554 0.009 0.000 2.893 20 T HA 0.536 4.885 4.350 -0.000 0.000 0.291 20 T C -0.355 174.348 174.700 0.004 0.000 1.028 20 T CA -0.703 61.402 62.100 0.009 0.000 0.995 20 T CB 2.312 71.185 68.868 0.009 0.000 1.051 20 T HN 0.579 nan 8.240 nan 0.000 0.470 21 E N 0.651 120.859 120.200 0.014 0.000 2.414 21 E HA 0.190 4.539 4.350 -0.000 0.000 0.263 21 E C -0.299 176.330 176.600 0.048 0.000 1.000 21 E CA -0.633 55.786 56.400 0.031 0.000 0.914 21 E CB 0.308 30.044 29.700 0.060 0.000 0.948 21 E HN 0.705 nan 8.360 nan 0.000 0.444 22 C N 4.249 123.592 119.300 0.071 0.000 2.595 22 C HA 0.156 4.615 4.460 -0.000 0.000 0.384 22 C C 0.605 175.581 174.990 -0.025 0.000 1.289 22 C CA -0.474 58.559 59.018 0.025 0.000 2.372 22 C CB 0.235 27.970 27.740 -0.008 0.000 2.593 22 C HN 0.747 nan 8.230 nan 0.000 0.639 23 K N 2.231 122.575 120.400 -0.093 0.000 2.416 23 K HA 0.127 4.447 4.320 -0.000 0.000 0.283 23 K C -2.393 173.997 176.600 -0.350 0.000 1.037 23 K CA -0.772 55.416 56.287 -0.165 0.000 0.995 23 K CB 0.176 32.621 32.500 -0.092 0.000 0.938 23 K HN 0.319 nan 8.250 nan 0.000 0.475 24 P HA -0.117 nan 4.420 nan 0.000 0.260 24 P C -1.075 175.891 177.300 -0.555 0.000 1.172 24 P CA 0.735 63.214 63.100 -1.034 0.000 0.760 24 P CB 0.199 31.382 31.700 -0.862 0.000 0.773 25 H N 0.319 119.316 119.070 -0.121 0.000 3.211 25 H HA -0.151 4.405 4.556 -0.000 0.000 0.240 25 H C 1.138 176.431 175.328 -0.057 0.000 1.148 25 H CA 1.243 57.271 56.048 -0.033 0.000 1.160 25 H CB -2.175 27.587 29.762 0.000 0.000 1.232 25 H HN 0.549 nan 8.280 nan 0.000 0.321 26 S N -0.232 115.446 115.700 -0.035 0.000 2.561 26 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 26 S C 1.146 175.706 174.600 -0.068 0.000 0.977 26 S CA 0.451 58.633 58.200 -0.030 0.000 0.926 26 S CB 0.279 63.454 63.200 -0.042 0.000 0.769 26 S HN 0.235 nan 8.310 nan 0.000 0.533 27 R N 1.788 122.193 120.500 -0.158 0.000 2.748 27 R HA 0.386 4.726 4.340 -0.000 0.000 0.283 27 R C -2.088 173.883 176.300 -0.550 0.000 1.507 27 R CA -2.159 53.660 56.100 -0.469 0.000 1.666 27 R CB 0.845 30.891 30.300 -0.425 0.000 1.237 27 R HN 0.200 nan 8.270 nan 0.000 0.633 28 P HA -0.230 nan 4.420 nan 0.000 0.220 28 P C 0.432 177.707 177.300 -0.043 0.000 1.144 28 P CA 1.358 64.407 63.100 -0.085 0.000 0.800 28 P CB 0.106 31.827 31.700 0.035 0.000 0.772 29 Y N -3.180 117.221 120.300 0.169 0.000 2.523 29 Y HA 0.289 4.839 4.550 -0.000 0.000 0.279 29 Y C 1.286 177.341 175.900 0.258 0.000 1.139 29 Y CA -0.823 57.401 58.100 0.207 0.000 1.296 29 Y CB -1.237 37.363 38.460 0.233 0.000 1.045 29 Y HN -0.251 nan 8.280 nan 0.000 0.538 30 M N 2.166 121.796 119.600 0.050 0.000 2.252 30 M HA 0.319 4.799 4.480 -0.000 0.000 0.348 30 M C 0.006 176.540 176.300 0.390 0.000 1.334 30 M CA -0.313 55.157 55.300 0.283 0.000 1.071 30 M CB 0.191 32.878 32.600 0.145 0.000 1.763 30 M HN 0.398 nan 8.290 nan 0.000 0.452 31 A N 4.954 128.028 122.820 0.423 0.000 2.342 31 A HA 0.577 4.897 4.320 -0.000 0.000 0.323 31 A C -1.451 176.305 177.584 0.287 0.000 1.125 31 A CA -0.606 51.599 52.037 0.280 0.000 0.785 31 A CB 0.898 20.007 19.000 0.182 0.000 1.221 31 A HN 0.732 nan 8.150 nan 0.000 0.463 32 Y N 3.256 123.463 120.300 -0.155 0.000 2.328 32 Y HA 0.630 5.180 4.550 -0.000 0.000 0.337 32 Y C -0.941 174.832 175.900 -0.211 0.000 1.008 32 Y CA -0.815 57.044 58.100 -0.402 0.000 1.129 32 Y CB 0.949 38.774 38.460 -1.059 0.000 1.185 32 Y HN 0.558 nan 8.280 nan 0.000 0.476 33 L N 6.173 127.061 121.223 -0.559 0.000 2.322 33 L HA 0.494 4.833 4.340 -0.000 0.000 0.281 33 L C -0.624 175.950 176.870 -0.493 0.000 1.014 33 L CA -0.866 53.737 54.840 -0.396 0.000 0.815 33 L CB 1.869 43.801 42.059 -0.212 0.000 1.247 33 L HN 0.624 nan 8.230 nan 0.000 0.421 34 E N 3.164 123.185 120.200 -0.298 0.000 2.129 34 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 34 E C -0.794 175.741 176.600 -0.109 0.000 0.900 34 E CA -0.401 55.892 56.400 -0.178 0.000 0.755 34 E CB 1.299 30.949 29.700 -0.083 0.000 1.117 34 E HN 0.491 nan 8.360 nan 0.000 0.410 35 I N 2.504 123.024 120.570 -0.083 0.000 4.512 35 I HA 0.187 4.357 4.170 -0.000 0.000 0.215 35 I C 0.538 176.631 176.117 -0.040 0.000 1.360 35 I CA -1.134 60.124 61.300 -0.069 0.000 1.370 35 I CB 0.133 38.084 38.000 -0.083 0.000 1.496 35 I HN 0.486 nan 8.210 nan 0.000 0.536 36 N N 1.198 119.897 118.700 -0.002 0.000 2.695 36 N HA -0.020 4.719 4.740 -0.000 0.000 0.271 36 N C -0.305 175.206 175.510 0.002 0.000 1.084 36 N CA 0.725 53.775 53.050 -0.000 0.000 0.891 36 N CB -0.871 37.616 38.487 0.000 0.000 1.006 36 N HN 0.727 nan 8.380 nan 0.000 0.617 37 G N -1.299 107.503 108.800 0.003 0.000 2.451 37 G HA2 0.418 4.378 3.960 -0.000 0.000 0.292 37 G HA3 0.418 4.378 3.960 -0.000 0.000 0.292 37 G C -2.897 172.008 174.900 0.009 0.000 1.427 37 G CA -1.052 44.052 45.100 0.006 0.000 0.792 37 G HN -0.080 nan 8.290 nan 0.000 0.498 38 P HA 0.335 nan 4.420 nan 0.000 0.271 38 P C 0.517 177.830 177.300 0.023 0.000 1.244 38 P CA -0.304 62.808 63.100 0.020 0.000 0.793 38 P CB 0.516 32.233 31.700 0.028 0.000 0.984 39 S N -0.080 115.637 115.700 0.028 0.000 2.579 39 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 39 S C -0.034 174.600 174.600 0.056 0.000 1.345 39 S CA -0.245 57.973 58.200 0.029 0.000 1.031 39 S CB 0.435 63.651 63.200 0.026 0.000 0.892 39 S HN 0.290 nan 8.310 nan 0.000 0.529 40 K N 0.353 120.778 120.400 0.041 0.000 2.306 40 K HA 0.724 5.044 4.320 -0.000 0.000 0.236 40 K C -0.920 175.730 176.600 0.083 0.000 1.013 40 K CA -0.804 55.515 56.287 0.052 0.000 0.857 40 K CB 1.323 33.809 32.500 -0.025 0.000 1.214 40 K HN 0.729 nan 8.250 nan 0.000 0.449 41 F N -1.899 117.976 119.950 -0.126 0.000 2.626 41 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 41 F C -1.181 174.505 175.800 -0.190 0.000 1.088 41 F CA -0.806 57.045 58.000 -0.249 0.000 0.949 41 F CB 1.084 39.895 39.000 -0.316 0.000 1.322 41 F HN 0.462 nan 8.300 nan 0.000 0.461 42 c N 0.314 118.790 118.600 -0.208 0.000 3.314 42 c HA 0.901 5.471 4.570 -0.000 0.000 0.344 42 c C 0.505 174.607 174.090 0.021 0.000 1.461 42 c CA -0.214 56.005 56.329 -0.183 0.000 1.249 42 c CB 1.581 43.961 42.510 -0.216 0.000 1.632 42 c HN 1.333 nan 8.230 nan 0.000 0.452 43 G N -0.642 108.227 108.800 0.116 0.000 2.642 43 G HA2 0.832 4.792 3.960 -0.000 0.000 0.291 43 G HA3 0.832 4.792 3.960 -0.000 0.000 0.291 43 G C -0.296 174.722 174.900 0.197 0.000 1.345 43 G CA 0.124 45.394 45.100 0.284 0.000 1.043 43 G HN 1.634 nan 8.290 nan 0.000 0.528 44 G N -2.154 106.832 108.800 0.310 0.000 2.322 44 G HA2 0.594 4.554 3.960 -0.000 0.000 0.295 44 G HA3 0.594 4.554 3.960 -0.000 0.000 0.295 44 G C -1.594 173.606 174.900 0.500 0.000 1.369 44 G CA -0.246 45.042 45.100 0.314 0.000 0.821 44 G HN 1.504 nan 8.290 nan 0.000 0.536 45 F N -1.402 118.657 119.950 0.182 0.000 2.608 45 F HA 0.781 5.308 4.527 -0.000 0.000 0.309 45 F C -1.118 174.797 175.800 0.190 0.000 1.103 45 F CA -1.750 56.394 58.000 0.241 0.000 0.954 45 F CB 1.565 40.739 39.000 0.289 0.000 1.267 45 F HN 0.497 nan 8.300 nan 0.000 0.444 46 L N 4.853 126.258 121.223 0.303 0.000 2.433 46 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 46 L C 0.685 177.650 176.870 0.158 0.000 1.128 46 L CA 0.173 55.115 54.840 0.170 0.000 0.875 46 L CB 0.345 42.525 42.059 0.202 0.000 1.171 46 L HN 0.822 nan 8.230 nan 0.000 0.463 47 I N 0.730 121.317 120.570 0.028 0.000 3.939 47 I HA 0.371 4.541 4.170 -0.000 0.000 0.313 47 I C 0.428 176.584 176.117 0.064 0.000 1.274 47 I CA -0.089 61.232 61.300 0.036 0.000 1.301 47 I CB -0.003 37.922 38.000 -0.126 0.000 1.105 47 I HN 0.368 nan 8.210 nan 0.000 0.427 48 R N 1.211 121.762 120.500 0.085 0.000 2.774 48 R HA 0.459 4.799 4.340 -0.000 0.000 0.272 48 R C 0.340 176.710 176.300 0.116 0.000 1.000 48 R CA -0.750 55.416 56.100 0.110 0.000 0.906 48 R CB 1.410 31.801 30.300 0.152 0.000 1.227 48 R HN -0.006 nan 8.270 nan 0.000 0.468 49 R N 0.923 121.480 120.500 0.095 0.000 2.211 49 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 49 R C 0.804 177.126 176.300 0.036 0.000 1.144 49 R CA 1.889 58.029 56.100 0.067 0.000 0.992 49 R CB 0.019 30.351 30.300 0.053 0.000 0.869 49 R HN 0.500 nan 8.270 nan 0.000 0.462 50 N N -0.975 117.746 118.700 0.035 0.000 2.291 50 N HA 0.031 4.771 4.740 -0.000 0.000 0.244 50 N C -0.919 174.420 175.510 -0.285 0.000 1.216 50 N CA -0.118 52.869 53.050 -0.105 0.000 0.879 50 N CB 0.385 38.785 38.487 -0.145 0.000 1.167 50 N HN -0.061 nan 8.380 nan 0.000 0.515 51 F N 0.129 120.050 119.950 -0.048 0.000 2.557 51 F HA 0.490 5.016 4.527 -0.000 0.000 0.316 51 F C -0.572 175.165 175.800 -0.105 0.000 1.141 51 F CA -0.862 57.088 58.000 -0.083 0.000 0.922 51 F CB 2.373 41.289 39.000 -0.140 0.000 1.194 51 F HN -0.281 nan 8.300 nan 0.000 0.443 52 V N 4.948 124.903 119.914 0.070 0.000 2.495 52 V HA 0.459 4.578 4.120 -0.000 0.000 0.298 52 V C -0.888 175.151 176.094 -0.093 0.000 1.031 52 V CA -0.786 61.494 62.300 -0.033 0.000 0.871 52 V CB 1.943 33.757 31.823 -0.014 0.000 0.988 52 V HN 0.510 nan 8.190 nan 0.000 0.432 53 L N 4.838 125.864 121.223 -0.329 0.000 2.307 53 L HA 0.850 5.190 4.340 -0.000 0.000 0.282 53 L C 0.047 176.801 176.870 -0.193 0.000 1.051 53 L CA 1.094 55.726 54.840 -0.348 0.000 0.804 53 L CB 1.682 43.312 42.059 -0.715 0.000 1.197 53 L HN 0.871 nan 8.230 nan 0.000 0.431 54 T N 2.774 117.301 114.554 -0.045 0.000 2.626 54 T HA 0.787 5.137 4.350 -0.000 0.000 0.299 54 T C -1.427 173.249 174.700 -0.042 0.000 1.181 54 T CA -0.030 62.069 62.100 -0.002 0.000 1.053 54 T CB 0.937 69.783 68.868 -0.037 0.000 1.566 54 T HN 0.852 nan 8.240 nan 0.000 0.486 55 A N 0.563 123.302 122.820 -0.136 0.000 2.331 55 A HA 0.723 5.043 4.320 -0.000 0.000 0.283 55 A C 1.477 178.863 177.584 -0.330 0.000 1.142 55 A CA 0.287 52.185 52.037 -0.231 0.000 0.812 55 A CB 0.324 19.110 19.000 -0.358 0.000 1.074 55 A HN 1.211 nan 8.150 nan 0.000 0.497 56 A N 1.365 123.964 122.820 -0.369 0.000 1.978 56 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 56 A C 1.745 178.974 177.584 -0.592 0.000 1.170 56 A CA 1.779 53.476 52.037 -0.567 0.000 0.636 56 A CB -1.004 17.387 19.000 -1.015 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.448 57 H N -2.137 116.654 119.070 -0.465 0.000 2.567 57 H HA -0.005 4.550 4.556 -0.000 0.000 0.276 57 H C 1.057 176.299 175.328 -0.144 0.000 1.016 57 H CA 1.162 57.088 56.048 -0.203 0.000 1.186 57 H CB -0.551 29.198 29.762 -0.022 0.000 1.351 57 H HN 0.408 nan 8.280 nan 0.000 0.605 58 c N 1.678 120.023 118.600 -0.425 0.000 2.754 58 c HA 0.566 5.136 4.570 -0.000 0.000 0.276 58 c C 1.652 175.632 174.090 -0.184 0.000 1.264 58 c CA -0.076 56.064 56.329 -0.314 0.000 1.700 58 c CB -1.167 41.123 42.510 -0.367 0.000 1.885 58 c HN 0.692 nan 8.230 nan 0.000 0.607 59 A N 0.794 123.519 122.820 -0.159 0.000 2.406 59 A HA 0.601 4.920 4.320 -0.000 0.000 0.243 59 A C 0.623 178.163 177.584 -0.074 0.000 1.082 59 A CA 0.884 52.855 52.037 -0.110 0.000 0.786 59 A CB -0.041 18.899 19.000 -0.100 0.000 1.029 59 A HN 0.630 nan 8.150 nan 0.000 0.495 60 G N 0.047 108.807 108.800 -0.066 0.000 2.634 60 G HA2 0.494 4.454 3.960 -0.000 0.000 0.309 60 G HA3 0.494 4.454 3.960 -0.000 0.000 0.309 60 G C -0.599 174.272 174.900 -0.049 0.000 1.299 60 G CA -0.751 44.320 45.100 -0.050 0.000 0.798 60 G HN 0.677 nan 8.290 nan 0.000 0.490 64 I N 1.211 121.738 120.570 -0.073 0.000 2.647 64 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 64 I C -0.716 175.356 176.117 -0.076 0.000 1.078 64 I CA -0.580 60.672 61.300 -0.080 0.000 1.048 64 I CB 2.729 40.674 38.000 -0.092 0.000 1.239 64 I HN 0.737 nan 8.210 nan 0.000 0.421 65 T N 4.583 119.091 114.554 -0.077 0.000 2.829 65 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 65 T C -0.423 174.226 174.700 -0.085 0.000 0.999 65 T CA -0.488 61.572 62.100 -0.067 0.000 0.983 65 T CB 2.164 71.003 68.868 -0.047 0.000 0.968 65 T HN 0.165 nan 8.240 nan 0.000 0.446 66 V N 2.975 122.843 119.914 -0.076 0.000 2.547 66 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 66 V C 0.097 176.139 176.094 -0.088 0.000 1.040 66 V CA -0.640 61.612 62.300 -0.079 0.000 0.913 66 V CB 2.020 33.810 31.823 -0.056 0.000 0.992 66 V HN 0.989 nan 8.190 nan 0.000 0.449 67 T N 6.185 120.667 114.554 -0.121 0.000 2.815 67 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 67 T C -0.475 174.108 174.700 -0.194 0.000 1.000 67 T CA -0.246 61.712 62.100 -0.236 0.000 0.958 67 T CB 0.731 69.312 68.868 -0.478 0.000 0.944 67 T HN 0.325 nan 8.240 nan 0.000 0.442 68 L N 1.531 122.679 121.223 -0.125 0.000 2.334 68 L HA 0.726 5.066 4.340 -0.000 0.000 0.270 68 L C 1.362 178.215 176.870 -0.028 0.000 1.018 68 L CA -0.700 54.127 54.840 -0.022 0.000 0.811 68 L CB 1.277 43.355 42.059 0.033 0.000 1.271 68 L HN 0.879 nan 8.230 nan 0.000 0.443 69 G N 0.904 109.751 108.800 0.078 0.000 2.159 69 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 69 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 69 G C 0.183 175.269 174.900 0.309 0.000 0.977 69 G CA 0.101 45.297 45.100 0.160 0.000 0.652 69 G HN 0.925 nan 8.290 nan 0.000 0.531 70 A N -1.005 121.896 122.820 0.135 0.000 2.302 70 A HA 0.825 5.144 4.320 -0.000 0.000 0.285 70 A C 0.506 178.365 177.584 0.459 0.000 1.105 70 A CA 0.918 53.059 52.037 0.172 0.000 0.816 70 A CB 1.040 19.770 19.000 -0.451 0.000 1.067 70 A HN 0.942 nan 8.150 nan 0.000 0.489 71 H N 0.842 120.113 119.070 0.334 0.000 2.654 71 H HA 0.218 4.774 4.556 -0.000 0.000 0.170 71 H C 0.120 175.638 175.328 0.316 0.000 1.045 71 H CA 0.572 56.753 56.048 0.221 0.000 1.178 71 H CB 0.251 29.969 29.762 -0.073 0.000 1.162 71 H HN 0.575 nan 8.280 nan 0.000 0.399 72 N N 1.745 120.517 118.700 0.120 0.000 2.437 72 N HA 0.059 4.799 4.740 -0.000 0.000 0.243 72 N C 0.456 176.050 175.510 0.140 0.000 1.041 72 N CA -0.046 53.031 53.050 0.044 0.000 0.940 72 N CB 0.473 38.996 38.487 0.060 0.000 1.133 72 N HN 0.496 nan 8.380 nan 0.000 0.506 73 I N 1.713 122.246 120.570 -0.062 0.000 3.241 73 I HA -0.031 4.139 4.170 -0.000 0.000 0.280 73 I C 1.707 177.849 176.117 0.040 0.000 1.320 73 I CA 0.691 61.866 61.300 -0.208 0.000 1.413 73 I CB -1.286 36.085 38.000 -1.047 0.000 1.060 73 I HN 0.457 nan 8.210 nan 0.000 0.500 74 T N -1.581 113.004 114.554 0.052 0.000 3.044 74 T HA 0.147 4.497 4.350 -0.000 0.000 0.255 74 T C 0.730 175.449 174.700 0.031 0.000 1.073 74 T CA 0.240 62.363 62.100 0.039 0.000 1.125 74 T CB -0.359 68.503 68.868 -0.010 0.000 0.908 74 T HN 0.715 nan 8.240 nan 0.000 0.480 78 E N 1.288 120.882 120.200 -1.009 0.000 4.003 78 E HA 0.191 4.541 4.350 -0.000 0.000 0.198 78 E C 0.498 176.965 176.600 -0.220 0.000 1.192 78 E CA 0.143 56.310 56.400 -0.388 0.000 0.769 78 E CB -0.145 29.466 29.700 -0.148 0.000 2.961 78 E HN 0.662 nan 8.360 nan 0.000 0.546 79 T N -2.032 112.557 114.554 0.057 0.000 9.072 79 T HA -0.303 4.047 4.350 -0.000 0.000 0.416 79 T C 0.023 174.867 174.700 0.240 0.000 1.465 79 T CA 1.795 63.938 62.100 0.072 0.000 2.470 79 T CB -2.004 66.803 68.868 -0.101 0.000 2.981 79 T HN 0.338 nan 8.240 nan 0.000 1.257 80 W N 2.832 124.133 121.300 0.001 0.000 2.223 80 W HA 0.558 5.218 4.660 -0.000 0.000 0.334 80 W C 0.765 177.287 176.519 0.006 0.000 1.334 80 W CA -0.539 56.814 57.345 0.013 0.000 1.246 80 W CB 0.037 29.501 29.460 0.006 0.000 1.184 80 W HN 0.408 nan 8.180 nan 0.000 0.563 81 Q N 2.905 122.802 119.800 0.161 0.000 2.444 81 Q HA 0.219 4.559 4.340 -0.000 0.000 0.251 81 Q C -0.655 175.363 176.000 0.029 0.000 0.939 81 Q CA -0.691 55.165 55.803 0.088 0.000 0.740 81 Q CB 1.756 30.527 28.738 0.055 0.000 1.308 81 Q HN 0.289 nan 8.270 nan 0.000 0.461 82 K N 3.423 123.851 120.400 0.048 0.000 2.264 82 K HA 0.459 4.779 4.320 -0.000 0.000 0.277 82 K C -0.663 175.937 176.600 -0.001 0.000 1.067 82 K CA -0.199 56.090 56.287 0.004 0.000 0.900 82 K CB 1.060 33.584 32.500 0.041 0.000 1.124 82 K HN 0.372 nan 8.250 nan 0.000 0.469 83 L N 2.200 123.409 121.223 -0.023 0.000 2.334 83 L HA 0.333 4.673 4.340 -0.000 0.000 0.276 83 L C 0.314 177.158 176.870 -0.043 0.000 1.014 83 L CA -0.844 53.978 54.840 -0.029 0.000 0.815 83 L CB 1.750 43.789 42.059 -0.033 0.000 1.268 83 L HN 0.633 nan 8.230 nan 0.000 0.428 84 E N 1.845 122.019 120.200 -0.043 0.000 2.338 84 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 84 E C -1.326 175.230 176.600 -0.072 0.000 1.029 84 E CA -0.558 55.811 56.400 -0.052 0.000 0.872 84 E CB 1.576 31.250 29.700 -0.044 0.000 1.015 84 E HN 0.291 nan 8.360 nan 0.000 0.417 85 V N 6.968 126.834 119.914 -0.080 0.000 2.407 85 V HA 0.107 4.227 4.120 -0.000 0.000 0.278 85 V C 1.109 177.140 176.094 -0.105 0.000 1.037 85 V CA -0.172 62.067 62.300 -0.102 0.000 0.900 85 V CB 1.129 32.892 31.823 -0.100 0.000 0.983 85 V HN 0.728 nan 8.190 nan 0.000 0.459 86 I N 1.227 121.725 120.570 -0.119 0.000 3.265 86 I HA 0.412 4.581 4.170 -0.000 0.000 0.282 86 I C 0.656 176.683 176.117 -0.149 0.000 1.207 86 I CA 0.534 61.767 61.300 -0.112 0.000 1.449 86 I CB 0.213 38.158 38.000 -0.092 0.000 1.121 86 I HN 0.395 nan 8.210 nan 0.000 0.442 87 K N 1.125 121.402 120.400 -0.206 0.000 2.498 87 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 87 K C -1.445 174.887 176.600 -0.447 0.000 0.933 87 K CA -0.330 55.733 56.287 -0.373 0.000 0.806 87 K CB 2.283 34.474 32.500 -0.515 0.000 1.301 87 K HN 0.104 nan 8.250 nan 0.000 0.432 88 Q N 2.274 121.781 119.800 -0.487 0.000 2.333 88 Q HA 0.450 4.789 4.340 -0.000 0.000 0.265 88 Q C -1.069 174.687 176.000 -0.408 0.000 0.989 88 Q CA -0.510 55.106 55.803 -0.312 0.000 0.842 88 Q CB 1.254 29.890 28.738 -0.170 0.000 1.262 88 Q HN 0.371 nan 8.270 nan 0.000 0.451 89 F N 2.346 122.344 119.950 0.079 0.000 2.300 89 F HA 0.355 4.882 4.527 -0.000 0.000 0.364 89 F C 0.473 176.435 175.800 0.269 0.000 1.090 89 F CA -0.668 57.420 58.000 0.147 0.000 1.200 89 F CB 0.511 39.570 39.000 0.099 0.000 1.493 89 F HN 0.196 nan 8.300 nan 0.000 0.518 90 R N 0.469 121.141 120.500 0.287 0.000 2.582 90 R HA 0.126 4.465 4.340 -0.000 0.000 0.271 90 R C 0.280 176.723 176.300 0.239 0.000 1.078 90 R CA -0.677 55.543 56.100 0.199 0.000 1.127 90 R CB 0.612 30.950 30.300 0.062 0.000 1.038 90 R HN 0.490 nan 8.270 nan 0.000 0.500 91 H N 3.677 122.685 119.070 -0.104 0.000 2.964 91 H HA 0.003 4.558 4.556 -0.000 0.000 0.328 91 H C -1.580 173.686 175.328 -0.103 0.000 1.030 91 H CA -1.141 54.642 56.048 -0.441 0.000 1.445 91 H CB 1.196 30.575 29.762 -0.639 0.000 1.449 91 H HN 0.286 nan 8.280 nan 0.000 0.581 92 P HA -0.100 nan 4.420 nan 0.000 0.221 92 P C 0.669 178.005 177.300 0.059 0.000 1.145 92 P CA 1.246 64.329 63.100 -0.028 0.000 0.795 92 P CB 0.367 32.023 31.700 -0.073 0.000 0.775 93 K N -2.297 118.196 120.400 0.155 0.000 2.372 93 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 93 K C -0.074 176.685 176.600 0.266 0.000 1.022 93 K CA -0.696 55.672 56.287 0.135 0.000 1.125 93 K CB -0.961 31.471 32.500 -0.113 0.000 0.855 93 K HN 0.083 nan 8.250 nan 0.000 0.524 94 Y N 1.969 122.373 120.300 0.174 0.000 2.729 94 Y HA -0.007 4.543 4.550 -0.000 0.000 0.331 94 Y C -0.161 175.803 175.900 0.106 0.000 1.208 94 Y CA -0.108 58.079 58.100 0.145 0.000 1.521 94 Y CB 0.026 38.535 38.460 0.080 0.000 1.233 94 Y HN 0.021 nan 8.280 nan 0.000 0.539 95 N N 4.470 122.855 118.700 -0.526 0.000 2.417 95 N HA 0.072 4.811 4.740 -0.000 0.000 0.274 95 N C 0.722 175.746 175.510 -0.809 0.000 0.987 95 N CA 0.415 53.158 53.050 -0.510 0.000 0.912 95 N CB 1.552 39.898 38.487 -0.235 0.000 1.177 95 N HN 0.881 nan 8.380 nan 0.000 0.490 96 T N 0.065 114.228 114.554 -0.650 0.000 2.788 96 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 96 T C 1.815 176.331 174.700 -0.308 0.000 1.044 96 T CA 1.693 63.523 62.100 -0.449 0.000 1.139 96 T CB -0.248 68.499 68.868 -0.201 0.000 0.867 96 T HN 0.475 nan 8.240 nan 0.000 0.454 97 S N 2.195 117.734 115.700 -0.268 0.000 2.371 97 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 97 S C 2.344 176.773 174.600 -0.286 0.000 1.029 97 S CA 1.326 59.390 58.200 -0.227 0.000 0.978 97 S CB -1.277 61.821 63.200 -0.169 0.000 0.833 97 S HN 0.806 nan 8.310 nan 0.000 0.466 98 T N -0.532 113.810 114.554 -0.354 0.000 3.057 98 T HA 0.360 4.710 4.350 -0.000 0.000 0.254 98 T C 0.982 175.398 174.700 -0.474 0.000 1.094 98 T CA 0.347 62.161 62.100 -0.476 0.000 1.088 98 T CB -0.700 67.728 68.868 -0.735 0.000 0.934 98 T HN 0.366 nan 8.240 nan 0.000 0.497 99 L N 0.194 121.186 121.223 -0.385 0.000 4.496 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.419 99 L C 0.069 176.947 176.870 0.012 0.000 1.139 99 L CA 0.208 54.921 54.840 -0.211 0.000 0.975 99 L CB -2.355 39.488 42.059 -0.360 0.000 2.099 99 L HN 0.593 nan 8.230 nan 0.000 0.818 100 H N 0.476 119.443 119.070 -0.173 0.000 2.707 100 H HA 0.165 4.721 4.556 -0.000 0.000 0.359 100 H C 0.693 175.895 175.328 -0.209 0.000 1.113 100 H CA -0.281 55.591 56.048 -0.293 0.000 1.422 100 H CB 0.369 29.860 29.762 -0.451 0.000 1.443 100 H HN 0.140 nan 8.280 nan 0.000 0.591 101 H N 0.819 119.943 119.070 0.090 0.000 2.819 101 H HA -0.183 4.373 4.556 -0.000 0.000 0.315 101 H C -0.437 174.845 175.328 -0.075 0.000 1.242 101 H CA 0.361 56.291 56.048 -0.197 0.000 1.157 101 H CB -1.614 27.969 29.762 -0.297 0.000 1.451 101 H HN 0.662 nan 8.280 nan 0.000 0.430 102 D N 1.092 121.522 120.400 0.051 0.000 2.688 102 D HA 0.396 5.036 4.640 -0.000 0.000 0.228 102 D C 0.270 176.485 176.300 -0.142 0.000 1.116 102 D CA -0.030 54.008 54.000 0.065 0.000 1.023 102 D CB -0.407 40.516 40.800 0.206 0.000 1.100 102 D HN 0.540 nan 8.370 nan 0.000 0.487 103 I N 1.510 121.933 120.570 -0.245 0.000 2.722 103 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 103 I C -1.659 174.415 176.117 -0.071 0.000 1.161 103 I CA -0.909 60.275 61.300 -0.194 0.000 1.032 103 I CB 1.750 39.531 38.000 -0.365 0.000 1.244 103 I HN 0.083 nan 8.210 nan 0.000 0.421 104 M N 7.651 127.296 119.600 0.075 0.000 2.421 104 M HA 0.528 5.007 4.480 -0.000 0.000 0.287 104 M C -2.323 174.116 176.300 0.231 0.000 1.183 104 M CA -0.560 54.861 55.300 0.202 0.000 0.916 104 M CB 2.254 34.864 32.600 0.017 0.000 1.701 104 M HN 0.518 nan 8.290 nan 0.000 0.470 105 L N 4.755 126.174 121.223 0.327 0.000 2.329 105 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 105 L C -1.386 175.676 176.870 0.320 0.000 1.014 105 L CA -0.800 54.185 54.840 0.242 0.000 0.814 105 L CB 1.988 44.104 42.059 0.095 0.000 1.257 105 L HN 0.687 nan 8.230 nan 0.000 0.424 106 L N 3.838 125.195 121.223 0.224 0.000 2.325 106 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 106 L C -0.279 176.568 176.870 -0.038 0.000 1.004 106 L CA -0.552 54.342 54.840 0.091 0.000 0.823 106 L CB 1.799 43.850 42.059 -0.012 0.000 1.236 106 L HN 0.487 nan 8.230 nan 0.000 0.415 107 K N 4.426 124.746 120.400 -0.134 0.000 2.248 107 K HA 0.517 4.837 4.320 -0.000 0.000 0.281 107 K C -0.769 175.622 176.600 -0.347 0.000 1.054 107 K CA -0.530 55.428 56.287 -0.548 0.000 0.903 107 K CB 0.802 33.118 32.500 -0.307 0.000 1.077 107 K HN 0.534 nan 8.250 nan 0.000 0.474 108 L N 4.162 125.159 121.223 -0.377 0.000 2.395 108 L HA 0.162 4.502 4.340 -0.000 0.000 0.269 108 L C 1.461 178.229 176.870 -0.170 0.000 1.133 108 L CA -0.547 54.167 54.840 -0.210 0.000 0.812 108 L CB 0.880 42.843 42.059 -0.160 0.000 1.125 108 L HN 0.689 nan 8.230 nan 0.000 0.452 109 K N 1.801 122.134 120.400 -0.112 0.000 2.074 109 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 109 K C 0.326 176.884 176.600 -0.069 0.000 1.048 109 K CA 1.615 57.854 56.287 -0.081 0.000 0.926 109 K CB 0.165 32.630 32.500 -0.058 0.000 0.713 109 K HN 0.758 nan 8.250 nan 0.000 0.444 110 E N -1.382 118.780 120.200 -0.064 0.000 2.433 110 E HA 0.303 4.653 4.350 -0.000 0.000 0.273 110 E C -1.245 175.328 176.600 -0.044 0.000 0.950 110 E CA -1.147 55.225 56.400 -0.045 0.000 0.796 110 E CB 1.168 30.852 29.700 -0.026 0.000 1.330 110 E HN -0.156 nan 8.360 nan 0.000 0.455 111 K N 0.857 121.242 120.400 -0.025 0.000 2.322 111 K HA 0.427 4.747 4.320 -0.000 0.000 0.283 111 K C -0.136 176.465 176.600 0.002 0.000 1.042 111 K CA -0.336 55.945 56.287 -0.011 0.000 0.958 111 K CB 1.259 33.762 32.500 0.005 0.000 0.984 111 K HN 0.586 nan 8.250 nan 0.000 0.473 112 A N 2.459 125.286 122.820 0.010 0.000 2.406 112 A HA 0.132 4.452 4.320 -0.000 0.000 0.243 112 A C -0.038 177.564 177.584 0.030 0.000 1.082 112 A CA -0.174 51.876 52.037 0.022 0.000 0.786 112 A CB 0.336 19.356 19.000 0.034 0.000 1.029 112 A HN 0.661 nan 8.150 nan 0.000 0.495 113 S N 0.266 115.985 115.700 0.031 0.000 2.562 113 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 113 S C -0.159 174.464 174.600 0.039 0.000 1.281 113 S CA -0.376 57.843 58.200 0.031 0.000 1.045 113 S CB 0.518 63.734 63.200 0.027 0.000 0.962 113 S HN 0.480 nan 8.310 nan 0.000 0.503 114 L N 3.727 124.973 121.223 0.039 0.000 2.281 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.285 114 L C 0.833 177.724 176.870 0.035 0.000 1.074 114 L CA -0.284 54.583 54.840 0.045 0.000 0.817 114 L CB 0.483 42.570 42.059 0.047 0.000 1.168 114 L HN 0.795 nan 8.230 nan 0.000 0.434 115 T N -0.881 113.693 114.554 0.034 0.000 2.669 115 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 115 T C 0.866 175.577 174.700 0.017 0.000 1.019 115 T CA -0.891 61.220 62.100 0.018 0.000 1.039 115 T CB 0.928 69.799 68.868 0.004 0.000 1.374 115 T HN 0.347 nan 8.240 nan 0.000 0.523 116 L N 0.188 121.411 121.223 -0.001 0.000 2.376 116 L HA 0.221 4.561 4.340 -0.000 0.000 0.219 116 L C 2.682 179.552 176.870 -0.001 0.000 1.133 116 L CA 1.140 55.983 54.840 0.005 0.000 0.816 116 L CB -0.589 41.468 42.059 -0.004 0.000 0.933 116 L HN 0.883 nan 8.230 nan 0.000 0.449 117 A N -1.018 121.777 122.820 -0.043 0.000 2.197 117 A HA 0.315 4.635 4.320 -0.000 0.000 0.210 117 A C 0.699 178.307 177.584 0.039 0.000 1.180 117 A CA 0.148 52.153 52.037 -0.053 0.000 0.846 117 A CB 0.487 19.313 19.000 -0.289 0.000 0.884 117 A HN 0.089 nan 8.150 nan 0.000 0.487 118 V N -0.194 119.746 119.914 0.043 0.000 2.531 118 V HA 0.735 4.854 4.120 -0.000 0.000 0.301 118 V C 0.164 176.312 176.094 0.090 0.000 1.034 118 V CA 0.111 62.456 62.300 0.075 0.000 0.865 118 V CB 1.315 33.178 31.823 0.067 0.000 0.995 118 V HN 0.548 nan 8.190 nan 0.000 0.424 119 G N 1.944 110.823 108.800 0.131 0.000 2.646 119 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 119 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 119 G C -0.649 174.386 174.900 0.224 0.000 1.445 119 G CA -0.076 45.116 45.100 0.154 0.000 0.814 119 G HN 0.772 nan 8.290 nan 0.000 0.495 120 T N -1.738 112.935 114.554 0.199 0.000 2.922 120 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 120 T C -0.461 174.375 174.700 0.227 0.000 1.005 120 T CA -0.575 61.655 62.100 0.218 0.000 1.061 120 T CB 1.777 70.738 68.868 0.154 0.000 1.007 120 T HN 0.829 nan 8.240 nan 0.000 0.502 121 L N 3.793 125.147 121.223 0.218 0.000 2.294 121 L HA 0.485 4.824 4.340 -0.000 0.000 0.283 121 L C -2.428 174.537 176.870 0.159 0.000 1.015 121 L CA -2.411 52.482 54.840 0.087 0.000 0.831 121 L CB 1.133 43.115 42.059 -0.129 0.000 1.217 121 L HN 0.506 nan 8.230 nan 0.000 0.420 122 P HA 0.019 nan 4.420 nan 0.000 0.267 122 P C -0.582 176.840 177.300 0.203 0.000 1.209 122 P CA -0.037 63.153 63.100 0.150 0.000 0.763 122 P CB 0.117 31.860 31.700 0.073 0.000 0.816 123 F N 6.513 126.501 119.950 0.063 0.000 2.600 123 F HA 0.279 4.806 4.527 -0.000 0.000 0.345 123 F C -1.306 174.516 175.800 0.036 0.000 1.271 123 F CA -2.517 55.533 58.000 0.084 0.000 1.138 123 F CB -1.060 37.984 39.000 0.073 0.000 1.449 123 F HN 0.236 nan 8.300 nan 0.000 0.645 124 P HA -0.227 nan 4.420 nan 0.000 0.283 124 P C -0.770 176.395 177.300 -0.225 0.000 1.799 124 P CA 1.053 64.068 63.100 -0.142 0.000 1.596 124 P CB -0.072 31.580 31.700 -0.079 0.000 0.399 125 S N -2.611 112.987 115.700 -0.171 0.000 2.288 125 S HA 0.267 4.737 4.470 -0.000 0.000 0.258 125 S C -0.709 173.804 174.600 -0.144 0.000 0.919 125 S CA -1.024 57.073 58.200 -0.172 0.000 1.010 125 S CB -0.238 62.879 63.200 -0.139 0.000 1.231 125 S HN 0.615 nan 8.310 nan 0.000 0.403 126 Q N 2.351 122.048 119.800 -0.171 0.000 2.314 126 Q HA 0.545 4.885 4.340 -0.000 0.000 0.259 126 Q C 0.231 176.106 176.000 -0.209 0.000 0.951 126 Q CA -1.036 54.660 55.803 -0.178 0.000 0.909 126 Q CB 1.814 30.428 28.738 -0.207 0.000 1.236 126 Q HN 0.569 nan 8.270 nan 0.000 0.444 127 K N 1.572 121.879 120.400 -0.155 0.000 2.062 127 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 127 K C 0.139 176.638 176.600 -0.168 0.000 1.051 127 K CA 0.926 57.131 56.287 -0.137 0.000 0.941 127 K CB 0.193 32.642 32.500 -0.086 0.000 0.719 127 K HN 0.602 nan 8.250 nan 0.000 0.440 128 N N -0.443 118.154 118.700 -0.172 0.000 2.329 128 N HA 0.234 4.974 4.740 -0.000 0.000 0.282 128 N C -1.000 174.406 175.510 -0.173 0.000 1.198 128 N CA -0.607 52.352 53.050 -0.151 0.000 0.790 128 N CB 1.123 39.594 38.487 -0.025 0.000 1.579 128 N HN -0.179 nan 8.380 nan 0.000 0.475 129 F N 0.405 120.355 119.950 0.000 0.000 2.518 129 F HA 0.078 4.605 4.527 -0.000 0.000 0.359 129 F C 1.359 177.164 175.800 0.008 0.000 1.118 129 F CA -0.352 57.651 58.000 0.004 0.000 1.287 129 F CB 0.506 39.510 39.000 0.006 0.000 1.132 129 F HN 0.019 nan 8.300 nan 0.000 0.587 130 V N 6.695 126.728 119.914 0.197 0.000 2.485 130 V HA 0.146 4.266 4.120 -0.000 0.000 0.287 130 V C -1.728 174.433 176.094 0.112 0.000 1.022 130 V CA -1.392 60.974 62.300 0.109 0.000 1.067 130 V CB 0.155 32.018 31.823 0.068 0.000 0.967 130 V HN 0.555 nan 8.190 nan 0.000 0.479 131 P HA 0.386 nan 4.420 nan 0.000 0.279 131 P C -2.821 174.507 177.300 0.046 0.000 1.239 131 P CA -1.825 61.316 63.100 0.069 0.000 0.789 131 P CB 0.730 32.462 31.700 0.053 0.000 0.933 132 P HA 0.105 nan 4.420 nan 0.000 0.268 132 P C 1.075 178.383 177.300 0.013 0.000 1.208 132 P CA 1.196 64.311 63.100 0.026 0.000 0.777 132 P CB 0.035 31.749 31.700 0.024 0.000 0.875 133 G N 0.704 109.506 108.800 0.003 0.000 2.284 133 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 133 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 133 G C 0.398 175.296 174.900 -0.004 0.000 1.009 133 G CA -0.218 44.881 45.100 -0.001 0.000 0.625 133 G HN 0.689 nan 8.290 nan 0.000 0.501 134 R N 1.425 121.923 120.500 -0.002 0.000 2.537 134 R HA 0.585 4.925 4.340 -0.000 0.000 0.280 134 R C 0.610 176.898 176.300 -0.019 0.000 1.058 134 R CA 0.034 56.130 56.100 -0.007 0.000 1.057 134 R CB 0.119 30.418 30.300 -0.002 0.000 0.973 134 R HN 0.136 nan 8.270 nan 0.000 0.438 135 M N 4.077 123.666 119.600 -0.018 0.000 2.144 135 M HA 0.280 4.760 4.480 -0.000 0.000 0.356 135 M C -0.527 175.755 176.300 -0.031 0.000 1.217 135 M CA -0.328 54.958 55.300 -0.025 0.000 1.087 135 M CB 0.819 33.410 32.600 -0.015 0.000 1.609 135 M HN 0.636 nan 8.290 nan 0.000 0.467 136 c N 2.676 121.247 118.600 -0.049 0.000 2.967 136 c HA 0.870 5.439 4.570 -0.000 0.000 0.372 136 c C 0.026 174.090 174.090 -0.043 0.000 1.455 136 c CA -0.892 55.404 56.329 -0.055 0.000 1.638 136 c CB 2.648 45.100 42.510 -0.097 0.000 2.096 136 c HN 0.941 nan 8.230 nan 0.000 0.466 137 R N 0.008 120.490 120.500 -0.031 0.000 2.740 137 R HA 0.910 5.250 4.340 -0.000 0.000 0.273 137 R C -1.825 174.490 176.300 0.026 0.000 0.998 137 R CA -0.538 55.562 56.100 -0.000 0.000 0.900 137 R CB 1.621 31.927 30.300 0.011 0.000 1.223 137 R HN 0.512 nan 8.270 nan 0.000 0.466 138 V N 0.334 120.286 119.914 0.063 0.000 2.925 138 V HA 0.891 5.010 4.120 -0.000 0.000 0.311 138 V C -1.328 174.810 176.094 0.073 0.000 1.104 138 V CA -0.504 61.865 62.300 0.116 0.000 0.954 138 V CB 2.056 34.036 31.823 0.261 0.000 1.022 138 V HN 1.114 nan 8.190 nan 0.000 0.427 139 A N 3.452 126.301 122.820 0.049 0.000 2.413 139 A HA 1.081 5.401 4.320 -0.000 0.000 0.307 139 A C -0.078 177.465 177.584 -0.068 0.000 1.087 139 A CA -0.045 51.966 52.037 -0.042 0.000 0.750 139 A CB 1.947 20.886 19.000 -0.101 0.000 1.296 139 A HN 2.153 nan 8.150 nan 0.000 0.423 140 G N -0.985 107.709 108.800 -0.176 0.000 2.451 140 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 140 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 140 G C -0.943 173.870 174.900 -0.145 0.000 1.427 140 G CA -0.471 44.568 45.100 -0.101 0.000 0.792 140 G HN 0.701 nan 8.290 nan 0.000 0.498 141 W N 1.117 122.572 121.300 0.257 0.000 2.926 141 W HA 0.378 5.038 4.660 -0.000 0.000 0.419 141 W C 0.986 177.757 176.519 0.421 0.000 0.993 141 W CA -0.240 57.258 57.345 0.254 0.000 2.025 141 W CB 1.015 30.625 29.460 0.250 0.000 1.152 141 W HN 0.788 nan 8.180 nan 0.000 0.659 142 G N 1.262 110.386 108.800 0.541 0.000 2.588 142 G HA2 0.266 4.226 3.960 -0.000 0.000 0.278 142 G HA3 0.266 4.226 3.960 -0.000 0.000 0.278 142 G C 0.165 175.299 174.900 0.390 0.000 1.307 142 G CA -0.681 44.704 45.100 0.475 0.000 1.016 142 G HN 0.009 nan 8.290 nan 0.000 0.503 143 R N -1.009 119.696 120.500 0.343 0.000 2.640 143 R HA 0.161 4.500 4.340 -0.000 0.000 0.270 143 R C 1.217 177.730 176.300 0.356 0.000 1.024 143 R CA 0.787 57.096 56.100 0.349 0.000 1.085 143 R CB 0.281 30.807 30.300 0.378 0.000 0.963 143 R HN 0.619 nan 8.270 nan 0.000 0.426 144 T N -1.611 113.091 114.554 0.248 0.000 3.105 144 T HA 0.290 4.640 4.350 -0.000 0.000 0.253 144 T C 0.656 175.420 174.700 0.108 0.000 1.047 144 T CA -0.038 62.160 62.100 0.163 0.000 0.944 144 T CB 0.589 69.524 68.868 0.111 0.000 1.016 144 T HN 0.709 nan 8.240 nan 0.000 0.544 145 G N -0.198 108.689 108.800 0.145 0.000 2.601 145 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 145 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 145 G C 0.200 175.164 174.900 0.107 0.000 1.456 145 G CA -0.281 44.838 45.100 0.032 0.000 0.804 145 G HN -0.064 nan 8.290 nan 0.000 0.499 146 V N 0.234 120.136 119.914 -0.020 0.000 2.287 146 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 146 V C 2.321 178.552 176.094 0.229 0.000 1.053 146 V CA 1.770 64.151 62.300 0.136 0.000 1.027 146 V CB -0.649 31.191 31.823 0.027 0.000 0.646 146 V HN 0.517 nan 8.190 nan 0.000 0.447 147 L N -1.007 120.297 121.223 0.134 0.000 2.667 147 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 147 L C 0.925 177.866 176.870 0.117 0.000 1.138 147 L CA -0.071 54.840 54.840 0.118 0.000 0.921 147 L CB -0.096 42.009 42.059 0.078 0.000 1.180 147 L HN 0.181 nan 8.230 nan 0.000 0.487 151 G N 0.002 108.933 108.800 0.219 0.000 2.491 151 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 151 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 151 G C 0.103 175.097 174.900 0.156 0.000 1.266 151 G CA 0.168 45.434 45.100 0.277 0.000 0.844 151 G HN 0.575 nan 8.290 nan 0.000 0.571 152 S N 0.148 115.968 115.700 0.199 0.000 2.564 152 S HA 0.093 4.563 4.470 -0.000 0.000 0.278 152 S C 1.001 175.678 174.600 0.128 0.000 1.333 152 S CA -0.498 57.786 58.200 0.140 0.000 1.048 152 S CB 0.793 64.071 63.200 0.130 0.000 0.900 152 S HN 0.534 nan 8.310 nan 0.000 0.505 153 D N 1.601 122.038 120.400 0.063 0.000 2.162 153 D HA 0.048 4.688 4.640 -0.000 0.000 0.203 153 D C 1.023 177.369 176.300 0.078 0.000 0.967 153 D CA 1.133 55.147 54.000 0.023 0.000 0.840 153 D CB -0.143 40.653 40.800 -0.006 0.000 0.972 153 D HN 0.732 nan 8.370 nan 0.000 0.482 154 T N -1.257 113.310 114.554 0.021 0.000 2.952 154 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 154 T C 0.017 174.568 174.700 -0.248 0.000 1.024 154 T CA -1.018 60.979 62.100 -0.172 0.000 1.029 154 T CB 1.920 70.570 68.868 -0.364 0.000 1.094 154 T HN -0.136 nan 8.240 nan 0.000 0.515 155 L N 2.332 123.240 121.223 -0.525 0.000 2.418 155 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 155 L C -0.051 176.608 176.870 -0.352 0.000 1.135 155 L CA 0.442 54.807 54.840 -0.791 0.000 0.870 155 L CB 0.011 41.665 42.059 -0.676 0.000 1.154 155 L HN 0.579 nan 8.230 nan 0.000 0.462 156 Q N 4.732 124.352 119.800 -0.301 0.000 2.257 156 Q HA 0.447 4.787 4.340 -0.000 0.000 0.262 156 Q C -0.950 174.988 176.000 -0.104 0.000 0.997 156 Q CA -0.441 55.288 55.803 -0.124 0.000 0.873 156 Q CB 2.251 30.958 28.738 -0.052 0.000 1.312 156 Q HN 0.673 nan 8.270 nan 0.000 0.450 157 E N 0.799 120.972 120.200 -0.046 0.000 2.292 157 E HA 0.593 4.943 4.350 -0.000 0.000 0.272 157 E C -1.831 174.773 176.600 0.006 0.000 0.881 157 E CA -0.618 55.769 56.400 -0.021 0.000 0.754 157 E CB 2.336 32.022 29.700 -0.024 0.000 1.201 157 E HN 0.297 nan 8.360 nan 0.000 0.425 158 V N 3.489 123.417 119.914 0.023 0.000 3.007 158 V HA 0.482 4.602 4.120 -0.000 0.000 0.311 158 V C -1.369 174.741 176.094 0.025 0.000 1.120 158 V CA -0.753 61.564 62.300 0.028 0.000 0.980 158 V CB 2.222 34.070 31.823 0.042 0.000 1.033 158 V HN 0.689 nan 8.190 nan 0.000 0.429 159 K N 4.651 125.060 120.400 0.015 0.000 2.240 159 K HA 0.694 5.014 4.320 -0.000 0.000 0.271 159 K C -1.359 175.242 176.600 0.001 0.000 1.018 159 K CA -0.427 55.862 56.287 0.004 0.000 0.874 159 K CB 1.011 33.511 32.500 0.001 0.000 1.098 159 K HN 0.598 nan 8.250 nan 0.000 0.458 160 L N 2.963 124.177 121.223 -0.015 0.000 2.341 160 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 160 L C -0.119 176.723 176.870 -0.046 0.000 1.009 160 L CA -1.174 53.651 54.840 -0.024 0.000 0.819 160 L CB 1.945 43.986 42.059 -0.029 0.000 1.323 160 L HN 0.516 nan 8.230 nan 0.000 0.425 161 R N 1.448 121.927 120.500 -0.036 0.000 2.312 161 R HA 0.425 4.765 4.340 -0.000 0.000 0.311 161 R C -0.957 175.312 176.300 -0.050 0.000 1.004 161 R CA -0.843 55.236 56.100 -0.036 0.000 0.902 161 R CB 1.218 31.506 30.300 -0.019 0.000 1.073 161 R HN 0.439 nan 8.270 nan 0.000 0.457 162 L N 5.239 126.431 121.223 -0.052 0.000 2.410 162 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 162 L C -0.424 176.435 176.870 -0.018 0.000 1.144 162 L CA 0.758 55.568 54.840 -0.049 0.000 0.863 162 L CB 0.853 42.892 42.059 -0.033 0.000 1.140 162 L HN 0.642 nan 8.230 nan 0.000 0.463 163 M N 2.726 122.319 119.600 -0.012 0.000 2.573 163 M HA 0.323 4.803 4.480 -0.000 0.000 0.309 163 M C -0.296 176.009 176.300 0.008 0.000 1.202 163 M CA -0.683 54.614 55.300 -0.006 0.000 0.975 163 M CB 1.060 33.650 32.600 -0.018 0.000 1.600 163 M HN 0.490 nan 8.290 nan 0.000 0.479 164 D N 2.624 123.017 120.400 -0.011 0.000 2.372 164 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 164 D C -1.428 174.849 176.300 -0.037 0.000 1.121 164 D CA -0.786 53.198 54.000 -0.027 0.000 0.898 164 D CB 0.496 41.273 40.800 -0.039 0.000 1.202 164 D HN 0.332 nan 8.370 nan 0.000 0.428 165 P HA -0.220 nan 4.420 nan 0.000 0.218 165 P C 0.806 178.085 177.300 -0.036 0.000 1.146 165 P CA 1.264 64.401 63.100 0.061 0.000 0.813 165 P CB 0.326 32.054 31.700 0.047 0.000 0.778 166 Q N 0.441 120.214 119.800 -0.045 0.000 2.181 166 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 166 Q C 2.432 178.401 176.000 -0.052 0.000 0.980 166 Q CA 1.900 57.684 55.803 -0.032 0.000 0.862 166 Q CB -1.263 27.459 28.738 -0.026 0.000 0.905 166 Q HN 0.264 nan 8.270 nan 0.000 0.429 167 A N -0.864 121.913 122.820 -0.072 0.000 2.125 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 167 A C 1.624 179.172 177.584 -0.062 0.000 1.156 167 A CA 1.100 53.108 52.037 -0.047 0.000 0.671 167 A CB -0.342 18.635 19.000 -0.039 0.000 0.794 167 A HN 0.490 nan 8.150 nan 0.000 0.459 168 c N -0.788 117.641 118.600 -0.284 0.000 3.000 168 c HA 0.378 4.948 4.570 -0.000 0.000 0.286 168 c C 1.575 175.399 174.090 -0.443 0.000 1.343 168 c CA -0.364 55.655 56.329 -0.517 0.000 1.742 168 c CB -1.766 40.055 42.510 -1.147 0.000 2.200 168 c HN 0.616 nan 8.230 nan 0.000 0.621 173 F N 4.496 124.288 119.950 -0.263 0.000 2.406 173 F HA 0.426 4.953 4.527 -0.000 0.000 0.358 173 F C 1.627 177.486 175.800 0.098 0.000 1.161 173 F CA -0.605 57.379 58.000 -0.026 0.000 1.185 173 F CB 0.865 39.874 39.000 0.014 0.000 1.421 173 F HN -0.116 nan 8.300 nan 0.000 0.576 174 R N 0.852 121.486 120.500 0.223 0.000 2.185 174 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 174 R C 0.607 177.007 176.300 0.167 0.000 1.159 174 R CA 1.227 57.422 56.100 0.159 0.000 0.988 174 R CB -0.162 30.192 30.300 0.091 0.000 0.871 174 R HN 0.546 nan 8.270 nan 0.000 0.458 175 D N -0.816 119.700 120.400 0.193 0.000 2.395 175 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 175 D C 0.517 177.003 176.300 0.311 0.000 1.110 175 D CA -0.272 53.807 54.000 0.132 0.000 0.835 175 D CB -0.043 40.694 40.800 -0.106 0.000 0.965 175 D HN 0.011 nan 8.370 nan 0.000 0.505 176 F N 0.957 121.046 119.950 0.232 0.000 2.444 176 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 176 F C 1.765 177.659 175.800 0.156 0.000 1.295 176 F CA 0.574 58.700 58.000 0.211 0.000 1.286 176 F CB 0.714 39.822 39.000 0.179 0.000 1.298 176 F HN -0.146 nan 8.300 nan 0.000 0.531 177 H N -0.332 118.294 119.070 -0.740 0.000 2.926 177 H HA 0.260 4.816 4.556 -0.000 0.000 0.249 177 H C 1.419 176.534 175.328 -0.355 0.000 0.963 177 H CA 0.737 56.508 56.048 -0.461 0.000 1.158 177 H CB -0.143 29.536 29.762 -0.139 0.000 1.445 177 H HN 0.537 nan 8.280 nan 0.000 0.452 178 N N 0.471 118.888 118.700 -0.472 0.000 2.270 178 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 178 N C 1.453 176.631 175.510 -0.553 0.000 1.016 178 N CA 1.055 53.796 53.050 -0.515 0.000 0.870 178 N CB 0.388 38.649 38.487 -0.376 0.000 0.979 178 N HN 0.400 nan 8.380 nan 0.000 0.431 179 L N -0.266 120.620 121.223 -0.563 0.000 2.463 179 L HA 0.165 4.504 4.340 -0.000 0.000 0.219 179 L C 0.273 176.999 176.870 -0.239 0.000 1.088 179 L CA 0.381 54.913 54.840 -0.513 0.000 0.849 179 L CB 0.158 41.861 42.059 -0.594 0.000 1.012 179 L HN -0.006 nan 8.230 nan 0.000 0.468 180 Q N -0.290 119.334 119.800 -0.293 0.000 2.544 180 Q HA 0.661 5.001 4.340 -0.000 0.000 0.291 180 Q C -1.293 174.743 176.000 0.060 0.000 1.068 180 Q CA -0.649 55.100 55.803 -0.090 0.000 0.785 180 Q CB 2.932 31.615 28.738 -0.092 0.000 1.481 180 Q HN -0.001 nan 8.270 nan 0.000 0.430 181 L N 0.146 121.511 121.223 0.237 0.000 2.334 181 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 181 L C -0.938 176.131 176.870 0.332 0.000 1.013 181 L CA -1.012 53.984 54.840 0.261 0.000 0.816 181 L CB 1.825 43.961 42.059 0.128 0.000 1.278 181 L HN 0.616 nan 8.230 nan 0.000 0.431 182 c N 3.887 122.626 118.600 0.233 0.000 2.251 182 c HA 0.724 5.293 4.570 -0.000 0.000 0.323 182 c C -0.165 173.925 174.090 0.000 0.000 1.241 182 c CA -0.344 56.013 56.329 0.046 0.000 1.601 182 c CB -0.141 42.304 42.510 -0.108 0.000 2.251 182 c HN 0.535 nan 8.230 nan 0.000 0.488 183 V N 6.434 126.347 119.914 -0.002 0.000 2.588 183 V HA 0.987 5.107 4.120 -0.000 0.000 0.304 183 V C 0.569 176.673 176.094 0.018 0.000 1.042 183 V CA 0.643 62.892 62.300 -0.085 0.000 0.877 183 V CB 0.985 32.549 31.823 -0.432 0.000 0.996 183 V HN 1.444 nan 8.190 nan 0.000 0.425 184 G N 3.285 112.085 108.800 -0.001 0.000 2.408 184 G HA2 0.001 3.961 3.960 -0.000 0.000 0.682 184 G HA3 0.001 3.961 3.960 -0.000 0.000 0.682 184 G C 0.063 174.980 174.900 0.027 0.000 1.303 184 G CA -0.352 44.769 45.100 0.034 0.000 0.966 184 G HN 0.687 nan 8.290 nan 0.000 0.560 185 R N -1.290 119.201 120.500 -0.016 0.000 3.926 185 R HA -0.260 4.080 4.340 -0.000 0.000 0.317 185 R C 0.764 177.056 176.300 -0.014 0.000 1.299 185 R CA 2.395 58.484 56.100 -0.018 0.000 1.163 185 R CB -0.641 29.649 30.300 -0.016 0.000 1.549 185 R HN 0.545 nan 8.270 nan 0.000 0.582 186 K N -1.644 118.751 120.400 -0.009 0.000 2.306 186 K HA 0.240 4.560 4.320 -0.000 0.000 0.236 186 K C 1.256 177.851 176.600 -0.008 0.000 1.013 186 K CA 0.201 56.484 56.287 -0.007 0.000 0.857 186 K CB 1.202 33.701 32.500 -0.002 0.000 1.214 186 K HN 0.021 nan 8.250 nan 0.000 0.449 187 T N -2.490 112.058 114.554 -0.010 0.000 3.040 187 T HA 0.152 4.501 4.350 -0.000 0.000 0.252 187 T C 0.079 174.774 174.700 -0.010 0.000 1.064 187 T CA 0.081 62.169 62.100 -0.018 0.000 1.110 187 T CB -0.075 68.777 68.868 -0.026 0.000 0.921 187 T HN 0.277 nan 8.240 nan 0.000 0.480 188 K N 2.078 122.481 120.400 0.004 0.000 2.530 188 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 188 K C -0.188 176.437 176.600 0.042 0.000 1.004 188 K CA 0.240 56.539 56.287 0.021 0.000 1.071 188 K CB 0.242 32.756 32.500 0.022 0.000 0.876 188 K HN 0.311 nan 8.250 nan 0.000 0.487 189 S N 0.281 116.021 115.700 0.066 0.000 2.633 189 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 189 S C -1.770 172.927 174.600 0.162 0.000 1.112 189 S CA -0.542 57.728 58.200 0.116 0.000 0.828 189 S CB 1.024 64.282 63.200 0.098 0.000 1.086 189 S HN 0.672 nan 8.310 nan 0.000 0.461 190 A N 1.697 124.651 122.820 0.222 0.000 2.286 190 A HA 0.877 5.196 4.320 -0.000 0.000 0.286 190 A C -0.816 176.942 177.584 0.290 0.000 1.097 190 A CA -0.114 52.054 52.037 0.219 0.000 0.821 190 A CB 0.334 19.436 19.000 0.171 0.000 1.076 190 A HN 0.970 nan 8.150 nan 0.000 0.490 191 F N -0.322 119.658 119.950 0.050 0.000 2.950 191 F HA 0.458 4.985 4.527 -0.000 0.000 0.327 191 F C -0.355 175.462 175.800 0.027 0.000 1.197 191 F CA -1.405 56.623 58.000 0.047 0.000 0.954 191 F CB 0.993 40.033 39.000 0.066 0.000 1.442 191 F HN 0.575 nan 8.300 nan 0.000 0.509 192 K N 1.191 121.081 120.400 -0.850 0.000 2.511 192 K HA 0.378 4.697 4.320 -0.000 0.000 0.280 192 K C 0.611 177.012 176.600 -0.332 0.000 1.008 192 K CA 1.392 57.313 56.287 -0.610 0.000 1.050 192 K CB -0.365 31.645 32.500 -0.816 0.000 0.889 192 K HN 0.914 nan 8.250 nan 0.000 0.484 193 G N 2.807 111.383 108.800 -0.374 0.000 2.254 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.225 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.225 193 G C 0.474 175.279 174.900 -0.159 0.000 1.003 193 G CA 0.108 44.850 45.100 -0.597 0.000 0.622 193 G HN 0.700 nan 8.290 nan 0.000 0.507 194 D N 1.220 121.604 120.400 -0.026 0.000 2.355 194 D HA 0.191 4.831 4.640 -0.000 0.000 0.218 194 D C 1.298 177.601 176.300 0.004 0.000 1.004 194 D CA 0.687 54.724 54.000 0.062 0.000 0.880 194 D CB 0.119 40.966 40.800 0.077 0.000 0.911 194 D HN 0.367 nan 8.370 nan 0.000 0.528 195 S N -0.465 115.205 115.700 -0.050 0.000 2.558 195 S HA 0.268 4.738 4.470 -0.000 0.000 0.293 195 S C 1.577 176.137 174.600 -0.067 0.000 1.292 195 S CA 0.828 58.991 58.200 -0.062 0.000 1.063 195 S CB 0.930 64.108 63.200 -0.037 0.000 0.831 195 S HN 0.484 nan 8.310 nan 0.000 0.499 196 G N 2.301 111.077 108.800 -0.041 0.000 2.241 196 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 196 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 196 G C 0.396 175.419 174.900 0.205 0.000 0.998 196 G CA -0.137 44.996 45.100 0.055 0.000 0.621 196 G HN 1.154 nan 8.290 nan 0.000 0.519 197 G N 1.585 110.476 108.800 0.152 0.000 2.442 197 G HA2 0.550 4.510 3.960 -0.000 0.000 0.249 197 G HA3 0.550 4.510 3.960 -0.000 0.000 0.249 197 G C -1.709 173.272 174.900 0.134 0.000 1.263 197 G CA -0.072 45.139 45.100 0.185 0.000 0.846 197 G HN 0.370 nan 8.290 nan 0.000 0.555 198 P HA 0.232 nan 4.420 nan 0.000 0.282 198 P C -0.802 176.490 177.300 -0.013 0.000 1.249 198 P CA -0.661 62.284 63.100 -0.257 0.000 0.806 198 P CB 1.971 33.033 31.700 -1.064 0.000 0.984 199 L N 3.859 125.121 121.223 0.065 0.000 2.265 199 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 199 L C -1.068 175.768 176.870 -0.056 0.000 1.033 199 L CA -0.441 54.425 54.840 0.044 0.000 0.814 199 L CB 0.245 42.268 42.059 -0.059 0.000 1.203 199 L HN 0.153 nan 8.230 nan 0.000 0.423 200 L N 5.497 126.683 121.223 -0.061 0.000 2.296 200 L HA 0.555 4.895 4.340 -0.000 0.000 0.286 200 L C -0.754 176.087 176.870 -0.048 0.000 1.023 200 L CA -0.022 54.776 54.840 -0.069 0.000 0.812 200 L CB 1.541 43.558 42.059 -0.070 0.000 1.223 200 L HN 0.605 nan 8.230 nan 0.000 0.421 201 c N 3.458 122.032 118.600 -0.043 0.000 2.369 201 c HA 0.911 5.481 4.570 -0.000 0.000 0.322 201 c C 0.648 174.723 174.090 -0.024 0.000 1.258 201 c CA -0.682 55.629 56.329 -0.031 0.000 1.487 201 c CB 0.339 42.833 42.510 -0.028 0.000 2.165 201 c HN 1.182 nan 8.230 nan 0.000 0.483 208 A N 0.275 123.066 122.820 -0.049 0.000 2.365 208 A HA 0.908 5.228 4.320 -0.000 0.000 0.318 208 A C 0.259 177.802 177.584 -0.069 0.000 1.091 208 A CA 0.079 52.081 52.037 -0.058 0.000 0.763 208 A CB 1.404 20.379 19.000 -0.042 0.000 1.248 208 A HN 1.544 nan 8.150 nan 0.000 0.442 209 A N 1.173 123.943 122.820 -0.083 0.000 2.451 209 A HA 0.481 4.801 4.320 -0.000 0.000 0.266 209 A C 0.559 178.155 177.584 0.019 0.000 1.119 209 A CA -0.118 51.864 52.037 -0.092 0.000 0.786 209 A CB 0.171 19.085 19.000 -0.144 0.000 1.061 209 A HN 0.784 nan 8.150 nan 0.000 0.503 210 Q N 1.744 121.561 119.800 0.029 0.000 2.391 210 Q HA 0.213 4.552 4.340 -0.000 0.000 0.243 210 Q C 0.831 176.918 176.000 0.145 0.000 0.874 210 Q CA 1.091 56.943 55.803 0.081 0.000 0.950 210 Q CB 1.005 29.769 28.738 0.043 0.000 1.103 210 Q HN 0.882 nan 8.270 nan 0.000 0.544 211 G N 0.090 108.982 108.800 0.154 0.000 2.727 211 G HA2 0.700 4.660 3.960 -0.000 0.000 0.289 211 G HA3 0.700 4.660 3.960 -0.000 0.000 0.289 211 G C -1.451 173.658 174.900 0.348 0.000 1.418 211 G CA -0.588 44.679 45.100 0.277 0.000 0.818 211 G HN 0.003 nan 8.290 nan 0.000 0.486 212 I N 0.487 121.287 120.570 0.383 0.000 2.533 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 212 I C -0.069 176.029 176.117 -0.031 0.000 1.056 212 I CA -1.034 60.415 61.300 0.247 0.000 1.057 212 I CB 2.377 40.505 38.000 0.215 0.000 1.240 212 I HN 0.164 nan 8.210 nan 0.000 0.423 213 V N 4.792 124.500 119.914 -0.343 0.000 2.557 213 V HA -0.041 4.079 4.120 -0.000 0.000 0.301 213 V C 0.894 176.768 176.094 -0.367 0.000 1.026 213 V CA 0.816 62.586 62.300 -0.885 0.000 1.137 213 V CB 0.907 32.416 31.823 -0.523 0.000 0.917 213 V HN 0.986 nan 8.190 nan 0.000 0.484 214 S N 3.835 119.327 115.700 -0.347 0.000 3.249 214 S HA 0.323 4.793 4.470 -0.000 0.000 0.237 214 S C -0.092 174.557 174.600 0.083 0.000 1.007 214 S CA 0.409 58.608 58.200 -0.002 0.000 0.811 214 S CB 0.427 63.670 63.200 0.071 0.000 0.832 214 S HN 0.870 nan 8.310 nan 0.000 0.573 215 Y N -1.580 118.606 120.300 -0.190 0.000 2.725 215 Y HA 0.781 5.331 4.550 -0.000 0.000 0.333 215 Y C -0.198 175.571 175.900 -0.218 0.000 1.242 215 Y CA -0.550 57.422 58.100 -0.213 0.000 1.059 215 Y CB 0.636 38.953 38.460 -0.239 0.000 1.306 215 Y HN 0.337 nan 8.280 nan 0.000 0.454 216 G N 0.649 109.519 108.800 0.116 0.000 2.588 216 G HA2 0.525 4.485 3.960 -0.000 0.000 0.281 216 G HA3 0.525 4.485 3.960 -0.000 0.000 0.281 216 G C -1.846 173.315 174.900 0.435 0.000 1.223 216 G CA -1.563 43.624 45.100 0.144 0.000 0.871 216 G HN 0.668 nan 8.290 nan 0.000 0.492 217 R N 0.319 121.119 120.500 0.500 0.000 2.428 217 R HA 0.422 4.761 4.340 -0.000 0.000 0.294 217 R C 1.640 178.153 176.300 0.355 0.000 1.000 217 R CA 0.238 56.587 56.100 0.416 0.000 0.960 217 R CB 1.623 32.116 30.300 0.322 0.000 1.076 217 R HN 0.608 nan 8.270 nan 0.000 0.475 218 S N 0.527 116.393 115.700 0.278 0.000 2.442 218 S HA -0.164 4.305 4.470 -0.000 0.000 0.236 218 S C 1.080 175.864 174.600 0.306 0.000 1.007 218 S CA 1.457 59.831 58.200 0.290 0.000 0.965 218 S CB -0.166 63.136 63.200 0.170 0.000 0.773 218 S HN 0.774 nan 8.310 nan 0.000 0.504 219 D N 0.752 121.261 120.400 0.182 0.000 2.339 219 D HA 0.385 5.025 4.640 -0.000 0.000 0.217 219 D C 1.043 177.314 176.300 -0.050 0.000 1.050 219 D CA 0.476 54.517 54.000 0.068 0.000 0.856 219 D CB -0.296 40.526 40.800 0.037 0.000 0.922 219 D HN 0.646 nan 8.370 nan 0.000 0.518 220 A N -0.649 122.158 122.820 -0.022 0.000 2.979 220 A HA -0.301 4.019 4.320 -0.000 0.000 0.260 220 A C 0.678 178.218 177.584 -0.074 0.000 1.282 220 A CA 1.218 53.119 52.037 -0.227 0.000 0.971 220 A CB -2.401 16.072 19.000 -0.878 0.000 1.124 220 A HN 0.402 nan 8.150 nan 0.000 0.826 225 P HA 0.557 nan 4.420 nan 0.000 0.276 225 P C -0.920 176.555 177.300 0.291 0.000 1.261 225 P CA -0.232 62.984 63.100 0.193 0.000 0.800 225 P CB 0.522 32.300 31.700 0.130 0.000 1.066 226 A N 0.204 123.147 122.820 0.204 0.000 2.350 226 A HA 0.651 4.971 4.320 -0.000 0.000 0.318 226 A C -0.979 176.595 177.584 -0.017 0.000 1.132 226 A CA -0.699 51.390 52.037 0.086 0.000 0.811 226 A CB 0.946 20.051 19.000 0.174 0.000 1.313 226 A HN 0.301 nan 8.150 nan 0.000 0.454 227 V N 1.091 120.764 119.914 -0.402 0.000 2.398 227 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 227 V C -1.120 174.910 176.094 -0.106 0.000 1.026 227 V CA -0.090 61.997 62.300 -0.356 0.000 0.868 227 V CB 0.643 31.804 31.823 -1.103 0.000 0.982 227 V HN 0.646 nan 8.190 nan 0.000 0.443 228 F N 1.417 121.318 119.950 -0.083 0.000 2.492 228 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 228 F C 0.885 176.709 175.800 0.040 0.000 1.079 228 F CA -0.706 57.294 58.000 -0.001 0.000 0.967 228 F CB 1.854 40.874 39.000 0.034 0.000 1.169 228 F HN 0.337 nan 8.300 nan 0.000 0.472 229 T N 2.708 117.390 114.554 0.213 0.000 2.851 229 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 229 T C 0.275 175.129 174.700 0.257 0.000 0.977 229 T CA -0.427 61.779 62.100 0.177 0.000 1.126 229 T CB 0.243 69.158 68.868 0.078 0.000 0.916 229 T HN 0.411 nan 8.240 nan 0.000 0.529 230 R N 4.029 124.686 120.500 0.261 0.000 2.248 230 R HA 0.220 4.560 4.340 -0.000 0.000 0.337 230 R C 1.162 177.703 176.300 0.402 0.000 1.085 230 R CA -0.286 55.969 56.100 0.259 0.000 0.934 230 R CB -0.148 30.229 30.300 0.127 0.000 1.034 230 R HN 0.705 nan 8.270 nan 0.000 0.465 231 I N 2.359 123.151 120.570 0.370 0.000 2.163 231 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 231 I C 2.323 178.691 176.117 0.419 0.000 1.085 231 I CA 1.761 63.319 61.300 0.430 0.000 1.347 231 I CB -0.361 37.862 38.000 0.371 0.000 1.044 231 I HN 0.726 nan 8.210 nan 0.000 0.408 232 S N 0.200 116.091 115.700 0.317 0.000 2.389 232 S HA -0.394 4.076 4.470 -0.000 0.000 0.231 232 S C 1.964 176.700 174.600 0.227 0.000 1.052 232 S CA 2.121 60.473 58.200 0.253 0.000 1.053 232 S CB -1.064 62.318 63.200 0.304 0.000 0.886 232 S HN 0.618 nan 8.310 nan 0.000 0.456 233 H N 0.518 119.648 119.070 0.099 0.000 2.456 233 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 233 H C 0.973 176.129 175.328 -0.287 0.000 1.079 233 H CA 1.789 57.743 56.048 -0.158 0.000 1.322 233 H CB -0.254 29.278 29.762 -0.383 0.000 1.388 233 H HN 0.645 nan 8.280 nan 0.000 0.538 234 Y N -0.880 119.540 120.300 0.201 0.000 2.458 234 Y HA 0.130 4.680 4.550 -0.000 0.000 0.256 234 Y C 2.186 178.279 175.900 0.323 0.000 1.159 234 Y CA -0.065 58.191 58.100 0.259 0.000 1.261 234 Y CB 0.144 38.817 38.460 0.355 0.000 1.119 234 Y HN 0.191 nan 8.280 nan 0.000 0.524 235 Q N 1.610 121.627 119.800 0.361 0.000 2.096 235 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 235 Q C -0.534 175.653 176.000 0.313 0.000 0.993 235 Q CA 2.639 58.689 55.803 0.412 0.000 0.862 235 Q CB -0.901 27.980 28.738 0.239 0.000 0.915 235 Q HN 0.278 nan 8.270 nan 0.000 0.416 236 P HA -0.181 nan 4.420 nan 0.000 0.217 236 P C 0.681 178.065 177.300 0.140 0.000 1.150 236 P CA 1.334 64.509 63.100 0.124 0.000 0.832 236 P CB -0.451 31.286 31.700 0.061 0.000 0.787 237 W N 1.267 122.594 121.300 0.044 0.000 2.381 237 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 237 W C 2.170 178.662 176.519 -0.046 0.000 1.205 237 W CA 1.088 58.443 57.345 0.017 0.000 1.285 237 W CB -0.993 28.543 29.460 0.125 0.000 1.133 237 W HN -0.269 nan 8.180 nan 0.000 0.521 238 I N 1.245 121.776 120.570 -0.065 0.000 2.163 238 I HA -0.409 3.760 4.170 -0.000 0.000 0.243 238 I C 2.294 178.073 176.117 -0.564 0.000 1.085 238 I CA 1.688 62.694 61.300 -0.491 0.000 1.347 238 I CB -0.853 36.970 38.000 -0.296 0.000 1.044 238 I HN 0.060 nan 8.210 nan 0.000 0.408 239 N N 0.587 119.133 118.700 -0.257 0.000 2.069 239 N HA -0.266 4.474 4.740 -0.000 0.000 0.191 239 N C 1.782 177.119 175.510 -0.288 0.000 1.031 239 N CA 1.375 54.312 53.050 -0.189 0.000 0.852 239 N CB -0.471 38.027 38.487 0.018 0.000 1.018 239 N HN 0.444 nan 8.380 nan 0.000 0.423 240 Q N 0.266 119.900 119.800 -0.276 0.000 2.029 240 Q HA -0.158 4.182 4.340 -0.000 0.000 0.209 240 Q C 1.858 177.603 176.000 -0.425 0.000 0.999 240 Q CA 1.452 57.085 55.803 -0.285 0.000 0.857 240 Q CB -0.018 28.582 28.738 -0.229 0.000 0.926 240 Q HN 0.229 nan 8.270 nan 0.000 0.415 241 I N 0.789 120.953 120.570 -0.676 0.000 2.226 241 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 241 I C 2.400 178.053 176.117 -0.772 0.000 1.100 241 I CA 1.252 62.055 61.300 -0.828 0.000 1.374 241 I CB -1.280 36.014 38.000 -1.177 0.000 1.057 241 I HN 0.376 nan 8.210 nan 0.000 0.413 242 L N 0.055 120.801 121.223 -0.795 0.000 2.042 242 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 242 L C 2.688 179.305 176.870 -0.422 0.000 1.076 242 L CA 1.240 55.618 54.840 -0.769 0.000 0.749 242 L CB -0.665 40.985 42.059 -0.681 0.000 0.893 242 L HN 0.293 nan 8.230 nan 0.000 0.432 243 Q N -0.226 119.381 119.800 -0.321 0.000 2.224 243 Q HA -0.097 4.242 4.340 -0.000 0.000 0.203 243 Q C 2.103 178.006 176.000 -0.162 0.000 0.970 243 Q CA 1.544 57.230 55.803 -0.195 0.000 0.865 243 Q CB -0.288 28.358 28.738 -0.154 0.000 0.922 243 Q HN 0.519 nan 8.270 nan 0.000 0.445 244 A N 0.197 122.893 122.820 -0.206 0.000 2.275 244 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 244 A C 0.578 178.100 177.584 -0.103 0.000 1.201 244 A CA -0.098 51.852 52.037 -0.144 0.000 0.843 244 A CB 0.188 19.095 19.000 -0.155 0.000 0.873 244 A HN 0.179 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.637 118.700 -0.104 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.070 53.050 0.034 0.000 0.885 245 N CB 0.000 38.546 38.487 0.099 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667