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 3fdf_1_D DATA FIRST_RESID 5 DATA SEQUENCE SKLAVAVVCS SNXNRSXEAH NFLAKKGFNV RSYGTGERVK LPGXAFDKPN DATA SEQUENCE VYEFGTKYED IYRDLESKDK EFYTQNGLLH XLDRNRRIKK CPERFQDTKE DATA SEQUENCE QFDIIVTVEE RVYDLVVXHX ESXESVDNRP VHVLNVDVVD NAEDALXGAF DATA SEQUENCE VITDXINXXA KSTDLDNDID ELIQEFEERR KRVILHSVLF Y 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.612 174.600 0.019 0.000 1.055 5 S CA 0.000 58.208 58.200 0.014 0.000 1.107 5 S CB 0.000 63.208 63.200 0.013 0.000 0.593 6 K N 3.594 124.011 120.400 0.028 0.000 2.299 6 K HA 0.432 4.752 4.320 -0.000 0.000 0.268 6 K C 0.011 176.651 176.600 0.067 0.000 1.075 6 K CA -0.518 55.795 56.287 0.044 0.000 0.936 6 K CB 1.003 33.526 32.500 0.038 0.000 1.228 6 K HN 0.761 nan 8.250 nan 0.000 0.454 7 L N -0.649 120.627 121.223 0.088 0.000 2.312 7 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 7 L C 0.168 177.133 176.870 0.159 0.000 1.070 7 L CA -0.773 54.134 54.840 0.112 0.000 0.805 7 L CB 1.305 43.426 42.059 0.103 0.000 1.174 7 L HN 0.390 nan 8.230 nan 0.000 0.434 8 A N 4.179 127.112 122.820 0.188 0.000 2.457 8 A HA 0.559 4.879 4.320 -0.000 0.000 0.298 8 A C 0.051 177.925 177.584 0.483 0.000 1.288 8 A CA -0.329 51.889 52.037 0.302 0.000 0.956 8 A CB -0.400 18.720 19.000 0.200 0.000 1.135 8 A HN 0.583 nan 8.150 nan 0.000 0.535 9 V N 1.379 121.491 119.914 0.329 0.000 2.713 9 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 9 V C 0.471 176.499 176.094 -0.111 0.000 1.052 9 V CA -0.075 62.301 62.300 0.127 0.000 0.967 9 V CB 1.670 33.506 31.823 0.023 0.000 1.019 9 V HN 1.141 nan 8.190 nan 0.000 0.459 10 A N 3.016 125.597 122.820 -0.397 0.000 2.476 10 A HA 0.704 5.024 4.320 -0.000 0.000 0.280 10 A C -0.915 176.515 177.584 -0.257 0.000 1.081 10 A CA -0.399 51.333 52.037 -0.509 0.000 0.753 10 A CB 1.130 19.282 19.000 -1.414 0.000 1.248 10 A HN 0.571 nan 8.150 nan 0.000 0.424 11 V N 1.870 121.695 119.914 -0.148 0.000 3.003 11 V HA 0.562 4.681 4.120 -0.000 0.000 0.305 11 V C 0.245 176.313 176.094 -0.044 0.000 1.078 11 V CA -0.162 62.072 62.300 -0.110 0.000 1.083 11 V CB 1.461 33.225 31.823 -0.099 0.000 1.039 11 V HN 0.698 nan 8.190 nan 0.000 0.481 12 V N 1.759 121.625 119.914 -0.079 0.000 3.049 12 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 12 V C -0.158 175.904 176.094 -0.054 0.000 1.148 12 V CA -0.356 61.900 62.300 -0.074 0.000 0.990 12 V CB 1.801 33.462 31.823 -0.270 0.000 1.039 12 V HN 1.275 nan 8.190 nan 0.000 0.430 13 C N 0.552 119.851 119.300 -0.002 0.000 3.175 13 C HA 0.732 5.192 4.460 -0.000 0.000 0.375 13 C C 1.702 176.732 174.990 0.067 0.000 2.777 13 C CA 0.387 59.416 59.018 0.019 0.000 1.221 13 C CB 0.822 28.579 27.740 0.029 0.000 3.182 13 C HN 0.844 nan 8.230 nan 0.000 0.440 14 S N 0.239 115.992 115.700 0.088 0.000 2.311 14 S HA -0.024 4.446 4.470 -0.000 0.000 0.209 14 S C 1.577 176.324 174.600 0.244 0.000 1.029 14 S CA 1.948 60.229 58.200 0.134 0.000 0.968 14 S CB -0.539 62.723 63.200 0.102 0.000 0.946 14 S HN 0.989 nan 8.310 nan 0.000 0.450 15 S N 0.988 116.806 115.700 0.196 0.000 2.583 15 S HA 0.329 4.799 4.470 -0.000 0.000 0.239 15 S C 0.230 174.919 174.600 0.148 0.000 0.966 15 S CA -0.157 58.150 58.200 0.178 0.000 0.973 15 S CB -1.351 61.880 63.200 0.050 0.000 0.794 15 S HN 0.633 nan 8.310 nan 0.000 0.463 19 R N 1.308 121.790 120.500 -0.031 0.000 2.190 19 R HA -0.177 4.163 4.340 -0.000 0.000 0.255 19 R C 1.201 177.467 176.300 -0.057 0.000 1.143 19 R CA 2.236 58.297 56.100 -0.065 0.000 0.965 19 R CB -0.812 29.453 30.300 -0.058 0.000 0.889 19 R HN 0.434 nan 8.270 nan 0.000 0.448 23 A N -0.844 121.951 122.820 -0.042 0.000 1.857 23 A HA 0.114 4.433 4.320 -0.000 0.000 0.198 23 A C 1.574 179.185 177.584 0.046 0.000 1.775 23 A CA 0.474 52.441 52.037 -0.116 0.000 1.281 23 A CB -0.398 18.505 19.000 -0.162 0.000 1.355 23 A HN 0.275 nan 8.150 nan 0.000 0.417 24 H N 1.438 120.498 119.070 -0.017 0.000 2.423 24 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 24 H C 1.710 177.070 175.328 0.053 0.000 1.075 24 H CA 1.760 57.803 56.048 -0.008 0.000 1.342 24 H CB -0.206 29.544 29.762 -0.020 0.000 1.395 24 H HN 0.666 nan 8.280 nan 0.000 0.530 25 N N -0.512 118.396 118.700 0.348 0.000 2.092 25 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 25 N C 1.619 177.285 175.510 0.259 0.000 1.040 25 N CA 0.873 54.086 53.050 0.272 0.000 0.845 25 N CB -0.178 38.424 38.487 0.192 0.000 1.017 25 N HN 0.089 nan 8.380 nan 0.000 0.426 26 F N 1.355 121.336 119.950 0.050 0.000 2.271 26 F HA -0.164 4.363 4.527 -0.000 0.000 0.302 26 F C 1.972 177.823 175.800 0.086 0.000 1.063 26 F CA 0.927 58.965 58.000 0.063 0.000 1.362 26 F CB -0.256 38.765 39.000 0.035 0.000 1.060 26 F HN 0.140 nan 8.300 nan 0.000 0.521 27 L N -1.749 119.600 121.223 0.210 0.000 2.296 27 L HA 0.146 4.486 4.340 -0.000 0.000 0.193 27 L C 2.687 179.727 176.870 0.284 0.000 1.123 27 L CA 0.697 55.616 54.840 0.133 0.000 0.805 27 L CB -1.399 40.463 42.059 -0.329 0.000 1.004 27 L HN -0.051 nan 8.230 nan 0.000 0.478 28 A N 1.039 123.958 122.820 0.166 0.000 1.941 28 A HA -0.385 3.935 4.320 -0.000 0.000 0.233 28 A C 2.235 179.930 177.584 0.185 0.000 1.649 28 A CA 2.930 55.081 52.037 0.190 0.000 0.726 28 A CB -0.877 18.311 19.000 0.313 0.000 0.843 28 A HN 0.459 nan 8.150 nan 0.000 0.511 29 K N -0.632 119.864 120.400 0.160 0.000 2.057 29 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 29 K C 1.019 177.679 176.600 0.100 0.000 1.050 29 K CA 1.255 57.606 56.287 0.106 0.000 0.935 29 K CB -0.164 32.376 32.500 0.067 0.000 0.715 29 K HN 0.424 nan 8.250 nan 0.000 0.439 30 K N 1.034 121.523 120.400 0.148 0.000 3.277 30 K HA -0.001 4.319 4.320 -0.000 0.000 0.291 30 K C 0.761 177.347 176.600 -0.023 0.000 0.994 30 K CA 0.252 56.592 56.287 0.088 0.000 1.147 30 K CB -0.227 32.373 32.500 0.166 0.000 1.185 30 K HN 0.451 nan 8.250 nan 0.000 0.422 31 G N 1.427 110.234 108.800 0.012 0.000 5.155 31 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.239 31 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.239 31 G C 0.154 175.084 174.900 0.050 0.000 1.409 31 G CA -0.132 44.949 45.100 -0.031 0.000 0.927 31 G HN 0.386 nan 8.290 nan 0.000 0.710 32 F N 2.285 122.247 119.950 0.020 0.000 2.000 32 F HA -0.072 4.455 4.527 -0.000 0.000 0.460 32 F C 1.071 176.876 175.800 0.009 0.000 0.781 32 F CA 0.938 58.945 58.000 0.010 0.000 1.019 32 F CB 0.031 39.029 39.000 -0.004 0.000 0.804 32 F HN 0.423 nan 8.300 nan 0.000 0.523 33 N N 4.350 123.188 118.700 0.230 0.000 2.719 33 N HA 0.292 5.032 4.740 -0.000 0.000 0.243 33 N C -0.961 174.639 175.510 0.151 0.000 1.104 33 N CA 0.006 53.153 53.050 0.161 0.000 0.981 33 N CB 0.678 39.250 38.487 0.142 0.000 1.290 33 N HN 0.431 nan 8.380 nan 0.000 0.513 34 V N 3.368 123.313 119.914 0.053 0.000 3.113 34 V HA 0.692 4.812 4.120 -0.000 0.000 0.316 34 V C -0.881 175.158 176.094 -0.092 0.000 1.125 34 V CA -0.682 61.572 62.300 -0.077 0.000 1.026 34 V CB 2.038 33.685 31.823 -0.293 0.000 1.080 34 V HN 0.534 nan 8.190 nan 0.000 0.444 35 R N 1.934 122.394 120.500 -0.066 0.000 2.855 35 R HA 0.674 5.014 4.340 -0.000 0.000 0.266 35 R C -1.177 175.116 176.300 -0.011 0.000 1.034 35 R CA -0.486 55.656 56.100 0.070 0.000 0.944 35 R CB 1.729 32.234 30.300 0.341 0.000 1.219 35 R HN 0.891 nan 8.270 nan 0.000 0.474 36 S N 0.035 115.639 115.700 -0.159 0.000 2.526 36 S HA 0.819 5.289 4.470 -0.000 0.000 0.293 36 S C -1.239 173.001 174.600 -0.600 0.000 1.092 36 S CA -0.632 57.485 58.200 -0.139 0.000 0.980 36 S CB 1.328 64.593 63.200 0.108 0.000 1.048 36 S HN 0.491 nan 8.310 nan 0.000 0.483 37 Y N -0.087 120.309 120.300 0.160 0.000 2.597 37 Y HA 0.741 5.290 4.550 -0.000 0.000 0.340 37 Y C 0.556 176.564 175.900 0.179 0.000 1.097 37 Y CA -0.789 57.435 58.100 0.208 0.000 1.037 37 Y CB 2.090 40.738 38.460 0.313 0.000 1.305 37 Y HN 1.071 nan 8.280 nan 0.000 0.463 38 G N -0.769 108.262 108.800 0.386 0.000 2.511 38 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 38 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 38 G C 0.098 175.085 174.900 0.145 0.000 1.210 38 G CA -0.257 45.044 45.100 0.336 0.000 0.969 38 G HN 0.733 nan 8.290 nan 0.000 0.484 39 T N -2.597 112.033 114.554 0.126 0.000 2.958 39 T HA 0.323 4.673 4.350 -0.000 0.000 0.256 39 T C 1.267 176.005 174.700 0.063 0.000 0.983 39 T CA 0.733 62.864 62.100 0.052 0.000 0.924 39 T CB 0.115 69.001 68.868 0.029 0.000 1.136 39 T HN 0.883 nan 8.240 nan 0.000 0.506 40 G N 1.176 110.088 108.800 0.185 0.000 2.664 40 G HA2 0.294 4.254 3.960 -0.000 0.000 0.242 40 G HA3 0.294 4.254 3.960 -0.000 0.000 0.242 40 G C 0.678 175.710 174.900 0.220 0.000 1.225 40 G CA -0.346 44.881 45.100 0.213 0.000 0.849 40 G HN 0.091 nan 8.290 nan 0.000 0.581 41 E N 0.549 120.863 120.200 0.190 0.000 2.015 41 E HA -0.040 4.309 4.350 -0.000 0.000 0.191 41 E C 1.248 178.071 176.600 0.371 0.000 0.991 41 E CA 1.061 57.563 56.400 0.171 0.000 0.802 41 E CB 0.056 29.825 29.700 0.115 0.000 0.759 41 E HN 0.486 nan 8.360 nan 0.000 0.447 42 R N -0.690 120.033 120.500 0.371 0.000 2.873 42 R HA 0.448 4.788 4.340 -0.000 0.000 0.264 42 R C -0.684 175.688 176.300 0.119 0.000 1.026 42 R CA -0.797 55.503 56.100 0.333 0.000 1.002 42 R CB 1.983 32.363 30.300 0.133 0.000 1.174 42 R HN -0.182 nan 8.270 nan 0.000 0.488 43 V N 3.204 122.953 119.914 -0.274 0.000 2.421 43 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 43 V C 0.141 176.191 176.094 -0.074 0.000 1.031 43 V CA 0.126 62.190 62.300 -0.393 0.000 1.032 43 V CB -0.382 31.159 31.823 -0.470 0.000 1.009 43 V HN 0.661 nan 8.190 nan 0.000 0.477 44 K N 5.757 126.144 120.400 -0.022 0.000 2.318 44 K HA 0.926 5.245 4.320 -0.000 0.000 0.249 44 K C -1.521 175.111 176.600 0.054 0.000 0.942 44 K CA -0.961 55.339 56.287 0.021 0.000 0.808 44 K CB 2.668 35.184 32.500 0.026 0.000 1.189 44 K HN 0.389 nan 8.250 nan 0.000 0.428 45 L N -2.374 118.892 121.223 0.072 0.000 2.653 45 L HA 0.459 4.799 4.340 -0.000 0.000 0.257 45 L C -2.992 173.947 176.870 0.114 0.000 0.969 45 L CA -2.116 52.780 54.840 0.094 0.000 0.869 45 L CB 0.587 42.709 42.059 0.106 0.000 1.439 45 L HN 0.510 nan 8.230 nan 0.000 0.414 46 P HA 0.081 nan 4.420 nan 0.000 0.255 46 P C 0.134 177.599 177.300 0.275 0.000 1.161 46 P CA 0.719 63.937 63.100 0.197 0.000 0.768 46 P CB 0.303 32.139 31.700 0.226 0.000 0.746 50 F N 0.594 120.563 119.950 0.033 0.000 2.773 50 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 50 F C 1.016 176.830 175.800 0.024 0.000 1.204 50 F CA 1.021 59.043 58.000 0.037 0.000 1.454 50 F CB -0.440 38.580 39.000 0.032 0.000 1.117 50 F HN 0.541 nan 8.300 nan 0.000 0.590 51 D N -0.566 119.946 120.400 0.186 0.000 2.266 51 D HA 0.002 4.642 4.640 -0.000 0.000 0.304 51 D C -0.030 176.295 176.300 0.041 0.000 1.080 51 D CA -0.129 53.956 54.000 0.142 0.000 0.850 51 D CB -0.255 40.658 40.800 0.188 0.000 1.515 51 D HN 0.293 nan 8.370 nan 0.000 0.531 52 K N 2.998 123.383 120.400 -0.024 0.000 2.290 52 K HA 0.357 4.676 4.320 -0.000 0.000 0.250 52 K C -2.296 174.274 176.600 -0.051 0.000 1.092 52 K CA -1.364 54.891 56.287 -0.054 0.000 1.006 52 K CB 2.112 34.553 32.500 -0.099 0.000 1.549 52 K HN 0.170 nan 8.250 nan 0.000 0.436 53 P HA 0.146 nan 4.420 nan 0.000 0.345 53 P C -0.798 176.468 177.300 -0.057 0.000 1.344 53 P CA -0.533 62.563 63.100 -0.007 0.000 0.803 53 P CB 0.680 32.387 31.700 0.011 0.000 1.876 54 N N -1.850 116.800 118.700 -0.083 0.000 2.238 54 N HA 0.474 5.214 4.740 -0.000 0.000 0.302 54 N C -1.379 173.885 175.510 -0.410 0.000 1.072 54 N CA -0.782 52.117 53.050 -0.252 0.000 0.792 54 N CB 2.108 40.502 38.487 -0.156 0.000 1.425 54 N HN 0.019 nan 8.380 nan 0.000 0.478 55 V N 1.974 121.484 119.914 -0.673 0.000 2.735 55 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 55 V C -1.369 174.205 176.094 -0.868 0.000 1.061 55 V CA -0.680 61.288 62.300 -0.552 0.000 0.913 55 V CB 1.015 32.681 31.823 -0.261 0.000 1.005 55 V HN 0.608 nan 8.190 nan 0.000 0.428 56 Y N 1.470 121.713 120.300 -0.095 0.000 2.482 56 Y HA 0.468 5.017 4.550 -0.000 0.000 0.334 56 Y C 0.027 175.858 175.900 -0.115 0.000 1.091 56 Y CA -1.060 56.977 58.100 -0.106 0.000 1.027 56 Y CB 1.427 39.799 38.460 -0.147 0.000 1.306 56 Y HN 0.745 nan 8.280 nan 0.000 0.446 57 E N 2.313 122.566 120.200 0.088 0.000 2.374 57 E HA 0.064 4.414 4.350 -0.000 0.000 0.260 57 E C -0.210 176.438 176.600 0.081 0.000 1.101 57 E CA -0.254 56.212 56.400 0.111 0.000 0.907 57 E CB 0.607 30.377 29.700 0.117 0.000 1.014 57 E HN 0.692 nan 8.360 nan 0.000 0.427 58 F N 1.590 121.558 119.950 0.030 0.000 2.667 58 F HA 0.011 4.538 4.527 -0.000 0.000 0.295 58 F C 1.946 177.727 175.800 -0.033 0.000 1.185 58 F CA 1.319 59.319 58.000 0.000 0.000 1.479 58 F CB -0.315 38.700 39.000 0.025 0.000 1.116 58 F HN 0.674 nan 8.300 nan 0.000 0.606 59 G N -0.670 108.192 108.800 0.104 0.000 2.417 59 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 59 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 59 G C 0.617 175.494 174.900 -0.038 0.000 1.187 59 G CA 0.448 45.574 45.100 0.042 0.000 0.804 59 G HN 0.332 nan 8.290 nan 0.000 0.534 60 T N 0.722 115.245 114.554 -0.053 0.000 2.860 60 T HA 0.067 4.417 4.350 -0.000 0.000 0.295 60 T C 0.076 174.650 174.700 -0.209 0.000 1.041 60 T CA 0.219 62.254 62.100 -0.108 0.000 1.132 60 T CB 0.513 69.323 68.868 -0.096 0.000 1.072 60 T HN 0.318 nan 8.240 nan 0.000 0.504 61 K N 2.071 122.369 120.400 -0.169 0.000 2.237 61 K HA 0.186 4.505 4.320 -0.000 0.000 0.270 61 K C 0.531 177.011 176.600 -0.199 0.000 1.015 61 K CA -0.572 55.613 56.287 -0.169 0.000 0.949 61 K CB 0.430 32.886 32.500 -0.073 0.000 0.976 61 K HN 0.535 nan 8.250 nan 0.000 0.472 62 Y N 1.188 121.430 120.300 -0.097 0.000 2.145 62 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 62 Y C 2.362 178.223 175.900 -0.066 0.000 1.145 62 Y CA 1.562 59.601 58.100 -0.102 0.000 1.148 62 Y CB -0.147 38.272 38.460 -0.068 0.000 0.981 62 Y HN 0.742 nan 8.280 nan 0.000 0.507 63 E N -0.121 120.154 120.200 0.125 0.000 2.267 63 E HA -0.259 4.090 4.350 -0.000 0.000 0.197 63 E C 1.383 177.983 176.600 0.001 0.000 0.998 63 E CA 1.363 57.790 56.400 0.045 0.000 0.830 63 E CB -0.089 29.604 29.700 -0.012 0.000 0.751 63 E HN 0.420 nan 8.360 nan 0.000 0.491 64 D N -0.274 120.107 120.400 -0.032 0.000 2.213 64 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 64 D C 1.810 178.063 176.300 -0.079 0.000 0.961 64 D CA 0.429 54.397 54.000 -0.054 0.000 0.853 64 D CB 0.127 40.885 40.800 -0.071 0.000 0.967 64 D HN 0.150 nan 8.370 nan 0.000 0.496 65 I N 0.521 120.997 120.570 -0.156 0.000 2.252 65 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 65 I C 2.102 178.166 176.117 -0.089 0.000 1.102 65 I CA 0.840 61.958 61.300 -0.303 0.000 1.385 65 I CB -1.459 36.270 38.000 -0.451 0.000 1.064 65 I HN 0.120 nan 8.210 nan 0.000 0.414 66 Y N 2.843 123.067 120.300 -0.126 0.000 2.139 66 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 66 Y C 2.791 178.655 175.900 -0.061 0.000 1.179 66 Y CA 1.818 59.873 58.100 -0.075 0.000 1.161 66 Y CB -0.269 38.164 38.460 -0.045 0.000 0.970 66 Y HN 0.108 nan 8.280 nan 0.000 0.511 67 R N -0.315 120.326 120.500 0.235 0.000 2.061 67 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 67 R C 1.992 178.342 176.300 0.084 0.000 1.140 67 R CA 1.475 57.663 56.100 0.146 0.000 0.940 67 R CB -1.229 29.102 30.300 0.050 0.000 0.839 67 R HN 0.328 nan 8.270 nan 0.000 0.429 68 D N 0.920 121.343 120.400 0.037 0.000 2.172 68 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 68 D C 1.775 178.073 176.300 -0.003 0.000 0.999 68 D CA 1.001 55.021 54.000 0.035 0.000 0.856 68 D CB 0.096 40.940 40.800 0.074 0.000 0.934 68 D HN 0.007 nan 8.370 nan 0.000 0.453 69 L N 0.466 121.636 121.223 -0.088 0.000 2.072 69 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 69 L C 2.417 179.290 176.870 0.006 0.000 1.079 69 L CA 1.267 55.939 54.840 -0.279 0.000 0.752 69 L CB -1.338 40.427 42.059 -0.491 0.000 0.906 69 L HN 0.231 nan 8.230 nan 0.000 0.436 70 E N -0.018 120.219 120.200 0.062 0.000 2.077 70 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 70 E C 2.274 178.957 176.600 0.137 0.000 0.989 70 E CA 1.709 58.188 56.400 0.133 0.000 0.800 70 E CB 0.201 29.990 29.700 0.148 0.000 0.746 70 E HN 0.476 nan 8.360 nan 0.000 0.452 71 S N 0.020 115.784 115.700 0.107 0.000 2.414 71 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 71 S C 1.984 176.640 174.600 0.095 0.000 1.022 71 S CA 0.860 59.113 58.200 0.088 0.000 0.958 71 S CB -0.115 63.124 63.200 0.065 0.000 0.797 71 S HN 0.144 nan 8.310 nan 0.000 0.493 72 K N 0.784 121.252 120.400 0.114 0.000 2.148 72 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 72 K C -0.214 176.477 176.600 0.153 0.000 1.050 72 K CA 1.410 57.772 56.287 0.124 0.000 0.942 72 K CB 0.105 32.691 32.500 0.143 0.000 0.724 72 K HN 0.448 nan 8.250 nan 0.000 0.446 73 D N -0.503 120.036 120.400 0.232 0.000 2.540 73 D HA -0.026 4.613 4.640 -0.000 0.000 0.194 73 D C -0.077 176.375 176.300 0.254 0.000 1.291 73 D CA -0.031 54.073 54.000 0.174 0.000 1.158 73 D CB 0.354 41.182 40.800 0.046 0.000 1.474 73 D HN -0.076 nan 8.370 nan 0.000 0.578 74 K N 1.492 122.002 120.400 0.183 0.000 2.063 74 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 74 K C 1.562 178.244 176.600 0.136 0.000 1.048 74 K CA 1.601 57.992 56.287 0.173 0.000 0.928 74 K CB 0.269 32.837 32.500 0.113 0.000 0.713 74 K HN 0.269 nan 8.250 nan 0.000 0.442 75 E N 0.497 120.750 120.200 0.089 0.000 2.033 75 E HA -0.247 4.102 4.350 -0.000 0.000 0.199 75 E C 1.752 178.366 176.600 0.022 0.000 1.011 75 E CA 1.901 58.329 56.400 0.047 0.000 0.815 75 E CB -0.606 29.116 29.700 0.037 0.000 0.755 75 E HN 0.339 nan 8.360 nan 0.000 0.451 76 F N -0.304 119.538 119.950 -0.181 0.000 2.171 76 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 76 F C 0.901 176.498 175.800 -0.338 0.000 1.090 76 F CA 1.127 58.928 58.000 -0.332 0.000 1.293 76 F CB -0.159 38.506 39.000 -0.559 0.000 1.013 76 F HN 0.074 nan 8.300 nan 0.000 0.486 77 Y N 0.499 120.954 120.300 0.259 0.000 2.881 77 Y HA 0.214 4.763 4.550 -0.000 0.000 0.369 77 Y C 0.984 176.899 175.900 0.024 0.000 1.066 77 Y CA 0.246 58.436 58.100 0.150 0.000 1.616 77 Y CB -0.866 37.679 38.460 0.142 0.000 1.436 77 Y HN 0.144 nan 8.280 nan 0.000 0.505 78 T N -6.442 108.156 114.554 0.073 0.000 3.416 78 T HA 0.046 4.396 4.350 -0.000 0.000 0.298 78 T C 1.094 175.773 174.700 -0.036 0.000 0.874 78 T CA -0.129 61.987 62.100 0.028 0.000 0.901 78 T CB 0.034 68.922 68.868 0.033 0.000 1.215 78 T HN 0.115 nan 8.240 nan 0.000 0.677 79 Q N 2.637 122.370 119.800 -0.112 0.000 2.297 79 Q HA 0.214 4.554 4.340 -0.000 0.000 0.203 79 Q C 1.514 177.406 176.000 -0.179 0.000 0.931 79 Q CA 1.178 56.866 55.803 -0.192 0.000 0.885 79 Q CB 0.234 28.748 28.738 -0.373 0.000 0.991 79 Q HN 0.653 nan 8.270 nan 0.000 0.498 80 N N -1.677 116.933 118.700 -0.151 0.000 2.235 80 N HA 0.146 4.885 4.740 -0.000 0.000 0.231 80 N C 0.309 175.798 175.510 -0.035 0.000 1.177 80 N CA 0.536 53.529 53.050 -0.095 0.000 0.874 80 N CB 0.653 39.087 38.487 -0.088 0.000 1.097 80 N HN 0.199 nan 8.380 nan 0.000 0.518 81 G N 1.285 110.069 108.800 -0.026 0.000 2.283 81 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.280 81 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.280 81 G C 0.647 175.563 174.900 0.028 0.000 1.029 81 G CA 0.446 45.538 45.100 -0.013 0.000 0.840 81 G HN 0.351 nan 8.290 nan 0.000 0.505 82 L N -0.517 120.740 121.223 0.057 0.000 1.973 82 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 82 L C 3.049 179.911 176.870 -0.014 0.000 1.073 82 L CA 2.298 57.170 54.840 0.054 0.000 0.746 82 L CB -1.113 41.024 42.059 0.131 0.000 0.891 82 L HN 0.458 nan 8.230 nan 0.000 0.433 83 L N -0.641 120.538 121.223 -0.074 0.000 2.051 83 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 83 L C 1.849 178.596 176.870 -0.204 0.000 1.076 83 L CA 0.826 55.492 54.840 -0.289 0.000 0.758 83 L CB -0.751 41.085 42.059 -0.370 0.000 0.890 83 L HN 0.417 nan 8.230 nan 0.000 0.433 87 D N 0.739 121.134 120.400 -0.009 0.000 2.224 87 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 87 D C 2.123 178.401 176.300 -0.036 0.000 0.965 87 D CA 0.938 54.978 54.000 0.067 0.000 0.852 87 D CB 0.334 41.164 40.800 0.049 0.000 0.947 87 D HN 0.044 nan 8.370 nan 0.000 0.494 88 R N 0.409 120.864 120.500 -0.074 0.000 2.073 88 R HA -0.038 4.301 4.340 -0.000 0.000 0.229 88 R C 1.276 177.465 176.300 -0.186 0.000 1.120 88 R CA 0.979 57.024 56.100 -0.092 0.000 0.967 88 R CB -0.419 29.859 30.300 -0.036 0.000 0.862 88 R HN 0.116 nan 8.270 nan 0.000 0.436 89 N N 1.024 119.534 118.700 -0.317 0.000 2.381 89 N HA -0.134 4.605 4.740 -0.000 0.000 0.182 89 N C 1.616 176.778 175.510 -0.580 0.000 1.025 89 N CA 1.242 53.902 53.050 -0.649 0.000 0.888 89 N CB -0.136 37.614 38.487 -1.229 0.000 0.965 89 N HN 0.425 nan 8.380 nan 0.000 0.438 90 R N -0.033 120.296 120.500 -0.285 0.000 2.240 90 R HA 0.203 4.542 4.340 -0.000 0.000 0.203 90 R C 1.173 177.421 176.300 -0.087 0.000 1.011 90 R CA 0.322 56.359 56.100 -0.104 0.000 1.007 90 R CB -0.086 30.213 30.300 -0.002 0.000 0.911 90 R HN 0.057 nan 8.270 nan 0.000 0.468 91 R N 0.635 121.068 120.500 -0.110 0.000 2.346 91 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 91 R C 0.439 176.692 176.300 -0.078 0.000 1.015 91 R CA 0.461 56.515 56.100 -0.076 0.000 1.058 91 R CB 0.038 30.297 30.300 -0.069 0.000 0.921 91 R HN 0.268 nan 8.270 nan 0.000 0.475 92 I N -0.779 119.721 120.570 -0.116 0.000 2.690 92 I HA 0.083 4.253 4.170 -0.000 0.000 0.265 92 I C 1.067 177.148 176.117 -0.061 0.000 0.453 92 I CA -0.600 60.633 61.300 -0.112 0.000 3.219 92 I CB -1.017 36.825 38.000 -0.263 0.000 1.527 92 I HN -0.152 nan 8.210 nan 0.000 0.543 93 K N 0.730 121.087 120.400 -0.071 0.000 2.351 93 K HA -0.139 4.181 4.320 -0.000 0.000 0.255 93 K C 0.733 177.397 176.600 0.107 0.000 1.108 93 K CA 0.792 57.103 56.287 0.040 0.000 0.813 93 K CB 0.395 32.947 32.500 0.087 0.000 1.073 93 K HN 0.161 nan 8.250 nan 0.000 0.511 94 K N -1.085 119.397 120.400 0.136 0.000 2.399 94 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 94 K C -0.691 175.971 176.600 0.102 0.000 1.117 94 K CA 0.304 56.658 56.287 0.113 0.000 0.965 94 K CB 0.296 32.826 32.500 0.050 0.000 0.983 94 K HN 0.685 nan 8.250 nan 0.000 0.531 95 C N -1.417 117.895 119.300 0.020 0.000 3.289 95 C HA 0.452 4.912 4.460 -0.000 0.000 0.354 95 C C -2.919 171.753 174.990 -0.529 0.000 1.201 95 C CA -1.867 56.873 59.018 -0.463 0.000 1.199 95 C CB 1.383 28.960 27.740 -0.272 0.000 1.511 95 C HN 0.142 nan 8.230 nan 0.000 0.506 96 P HA 0.230 nan 4.420 nan 0.000 0.271 96 P C -0.125 177.213 177.300 0.064 0.000 1.380 96 P CA 0.983 63.887 63.100 -0.326 0.000 0.992 96 P CB 0.167 31.607 31.700 -0.433 0.000 1.230 97 E N 3.530 123.835 120.200 0.175 0.000 2.318 97 E HA 0.387 4.737 4.350 -0.000 0.000 0.265 97 E C -0.133 176.701 176.600 0.391 0.000 1.069 97 E CA -1.094 55.478 56.400 0.287 0.000 0.893 97 E CB 1.348 31.151 29.700 0.171 0.000 1.076 97 E HN 0.283 nan 8.360 nan 0.000 0.414 98 R N 0.193 120.770 120.500 0.128 0.000 2.560 98 R HA 0.113 4.453 4.340 -0.000 0.000 0.270 98 R C 0.476 176.818 176.300 0.070 0.000 1.074 98 R CA -0.260 55.675 56.100 -0.275 0.000 1.140 98 R CB 0.398 30.326 30.300 -0.620 0.000 1.073 98 R HN 0.639 nan 8.270 nan 0.000 0.527 99 F N 1.631 121.517 119.950 -0.107 0.000 2.187 99 F HA -0.084 4.442 4.527 -0.000 0.000 0.295 99 F C 1.721 177.333 175.800 -0.314 0.000 1.091 99 F CA 1.333 59.265 58.000 -0.114 0.000 1.308 99 F CB 0.113 39.048 39.000 -0.107 0.000 1.030 99 F HN 0.537 nan 8.300 nan 0.000 0.487 100 Q N 0.553 120.086 119.800 -0.446 0.000 2.135 100 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 100 Q C 1.561 177.247 176.000 -0.523 0.000 0.981 100 Q CA 1.983 57.379 55.803 -0.677 0.000 0.856 100 Q CB -0.482 28.109 28.738 -0.245 0.000 0.902 100 Q HN 0.427 nan 8.270 nan 0.000 0.425 101 D N -0.479 119.758 120.400 -0.272 0.000 2.349 101 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 101 D C 0.519 176.756 176.300 -0.105 0.000 1.016 101 D CA 0.292 54.217 54.000 -0.125 0.000 0.870 101 D CB -0.128 40.638 40.800 -0.057 0.000 0.917 101 D HN 0.142 nan 8.370 nan 0.000 0.524 102 T N 0.285 114.725 114.554 -0.189 0.000 2.724 102 T HA -0.007 4.343 4.350 -0.000 0.000 0.324 102 T C 1.089 175.733 174.700 -0.093 0.000 1.071 102 T CA 0.252 62.291 62.100 -0.102 0.000 1.061 102 T CB 0.689 69.414 68.868 -0.239 0.000 0.990 102 T HN -0.178 nan 8.240 nan 0.000 0.543 103 K N 0.718 121.089 120.400 -0.049 0.000 2.517 103 K HA 0.237 4.557 4.320 -0.000 0.000 0.210 103 K C 0.210 176.730 176.600 -0.132 0.000 1.166 103 K CA -0.065 56.184 56.287 -0.063 0.000 1.030 103 K CB 0.614 33.093 32.500 -0.036 0.000 0.974 103 K HN 0.607 nan 8.250 nan 0.000 0.585 104 E N 2.103 122.218 120.200 -0.142 0.000 2.390 104 E HA 0.104 4.453 4.350 -0.000 0.000 0.261 104 E C 0.057 176.308 176.600 -0.582 0.000 1.076 104 E CA 0.187 56.385 56.400 -0.336 0.000 0.905 104 E CB 0.836 30.390 29.700 -0.243 0.000 0.984 104 E HN 0.033 nan 8.360 nan 0.000 0.427 105 Q N 1.144 120.419 119.800 -0.874 0.000 2.351 105 Q HA 0.588 4.927 4.340 -0.000 0.000 0.273 105 Q C -0.730 174.703 176.000 -0.946 0.000 1.077 105 Q CA -0.569 54.684 55.803 -0.917 0.000 0.843 105 Q CB 1.508 29.718 28.738 -0.881 0.000 1.367 105 Q HN 0.332 nan 8.270 nan 0.000 0.449 106 F N -0.763 119.303 119.950 0.194 0.000 2.715 106 F HA 0.280 4.807 4.527 -0.000 0.000 0.318 106 F C 0.726 176.677 175.800 0.251 0.000 1.141 106 F CA -0.751 57.375 58.000 0.210 0.000 0.950 106 F CB 1.259 40.387 39.000 0.214 0.000 1.374 106 F HN 0.370 nan 8.300 nan 0.000 0.477 107 D N 0.302 120.951 120.400 0.415 0.000 2.628 107 D HA 0.198 4.838 4.640 -0.000 0.000 0.258 107 D C 0.022 176.497 176.300 0.292 0.000 1.165 107 D CA 1.386 55.566 54.000 0.301 0.000 0.991 107 D CB 0.339 41.252 40.800 0.189 0.000 1.104 107 D HN 0.127 nan 8.370 nan 0.000 0.438 108 I N 1.650 122.336 120.570 0.193 0.000 2.354 108 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 108 I C -0.239 175.924 176.117 0.076 0.000 1.007 108 I CA -0.164 61.211 61.300 0.126 0.000 1.167 108 I CB 1.541 39.547 38.000 0.011 0.000 1.320 108 I HN -0.094 nan 8.210 nan 0.000 0.458 109 I N 6.939 127.558 120.570 0.082 0.000 2.287 109 I HA 0.266 4.435 4.170 -0.000 0.000 0.290 109 I C -0.343 175.744 176.117 -0.049 0.000 1.069 109 I CA -0.614 60.671 61.300 -0.025 0.000 1.237 109 I CB 0.682 38.696 38.000 0.023 0.000 1.418 109 I HN 0.221 nan 8.210 nan 0.000 0.481 110 V N 5.377 125.234 119.914 -0.096 0.000 2.465 110 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 110 V C 0.680 176.709 176.094 -0.108 0.000 1.045 110 V CA -0.407 61.839 62.300 -0.090 0.000 0.938 110 V CB 1.416 33.167 31.823 -0.120 0.000 0.986 110 V HN 0.818 nan 8.190 nan 0.000 0.467 111 T N 0.986 115.494 114.554 -0.075 0.000 2.952 111 T HA 0.577 4.927 4.350 -0.000 0.000 0.286 111 T C 0.417 175.076 174.700 -0.069 0.000 1.024 111 T CA -0.059 61.995 62.100 -0.077 0.000 1.029 111 T CB 1.819 70.673 68.868 -0.024 0.000 1.094 111 T HN 0.744 nan 8.240 nan 0.000 0.515 112 V N -2.514 117.364 119.914 -0.060 0.000 3.380 112 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 112 V C -0.002 176.068 176.094 -0.041 0.000 1.434 112 V CA -0.043 62.223 62.300 -0.057 0.000 1.075 112 V CB -0.996 30.791 31.823 -0.060 0.000 0.954 112 V HN 1.078 nan 8.190 nan 0.000 0.444 113 E N -0.331 119.853 120.200 -0.027 0.000 2.407 113 E HA 0.274 4.623 4.350 -0.000 0.000 0.279 113 E C 0.363 176.972 176.600 0.016 0.000 1.012 113 E CA -0.241 56.153 56.400 -0.010 0.000 0.800 113 E CB 2.044 31.745 29.700 0.001 0.000 1.276 113 E HN 0.126 nan 8.360 nan 0.000 0.452 114 E N 2.078 122.288 120.200 0.018 0.000 2.028 114 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 114 E C 1.747 178.415 176.600 0.113 0.000 0.988 114 E CA 1.627 58.063 56.400 0.060 0.000 0.799 114 E CB 0.093 29.811 29.700 0.031 0.000 0.755 114 E HN 0.540 nan 8.360 nan 0.000 0.447 115 R N 0.154 120.694 120.500 0.067 0.000 2.159 115 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 115 R C 2.218 178.550 176.300 0.053 0.000 1.131 115 R CA 1.351 57.486 56.100 0.058 0.000 0.982 115 R CB -0.643 29.683 30.300 0.042 0.000 0.868 115 R HN 0.059 nan 8.270 nan 0.000 0.453 116 V N 1.061 121.004 119.914 0.049 0.000 2.270 116 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 116 V C 2.180 178.290 176.094 0.027 0.000 1.043 116 V CA 1.797 64.105 62.300 0.013 0.000 1.014 116 V CB -0.890 30.926 31.823 -0.012 0.000 0.645 116 V HN 0.255 nan 8.190 nan 0.000 0.447 117 Y N 1.810 122.068 120.300 -0.070 0.000 1.938 117 Y HA -0.370 4.179 4.550 -0.000 0.000 0.253 117 Y C 2.421 178.290 175.900 -0.051 0.000 1.163 117 Y CA 2.372 60.432 58.100 -0.066 0.000 1.086 117 Y CB -0.821 37.613 38.460 -0.043 0.000 0.928 117 Y HN 0.306 nan 8.280 nan 0.000 0.493 118 D N -0.370 119.933 120.400 -0.162 0.000 2.310 118 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 118 D C 1.951 178.181 176.300 -0.117 0.000 0.965 118 D CA 0.846 54.697 54.000 -0.248 0.000 0.879 118 D CB -0.167 40.564 40.800 -0.115 0.000 0.921 118 D HN 0.356 nan 8.370 nan 0.000 0.510 119 L N 0.010 121.205 121.223 -0.048 0.000 2.554 119 L HA -0.003 4.336 4.340 -0.000 0.000 0.226 119 L C 1.758 178.658 176.870 0.050 0.000 1.137 119 L CA 0.678 55.523 54.840 0.008 0.000 0.863 119 L CB 0.351 42.424 42.059 0.023 0.000 0.985 119 L HN -0.197 nan 8.230 nan 0.000 0.451 120 V N -2.235 117.663 119.914 -0.025 0.000 2.672 120 V HA 0.074 4.194 4.120 -0.000 0.000 0.242 120 V C 1.360 177.504 176.094 0.083 0.000 1.059 120 V CA 0.317 62.636 62.300 0.031 0.000 1.081 120 V CB 0.428 32.093 31.823 -0.263 0.000 0.752 120 V HN -0.015 nan 8.190 nan 0.000 0.472 129 S N 0.250 115.979 115.700 0.048 0.000 2.798 129 S HA 0.579 5.049 4.470 -0.000 0.000 0.312 129 S C 0.311 174.922 174.600 0.020 0.000 1.122 129 S CA -0.295 57.923 58.200 0.029 0.000 0.949 129 S CB 1.311 64.530 63.200 0.033 0.000 1.235 129 S HN 0.299 nan 8.310 nan 0.000 0.552 130 V N 0.809 120.724 119.914 0.003 0.000 2.836 130 V HA 0.533 4.653 4.120 -0.000 0.000 0.368 130 V C -0.643 175.447 176.094 -0.007 0.000 1.452 130 V CA 0.217 62.513 62.300 -0.008 0.000 1.586 130 V CB -1.012 30.802 31.823 -0.015 0.000 1.436 130 V HN 0.683 nan 8.190 nan 0.000 0.541 131 D N 0.394 120.801 120.400 0.012 0.000 2.434 131 D HA 0.102 4.741 4.640 -0.000 0.000 0.288 131 D C 1.009 177.341 176.300 0.053 0.000 1.083 131 D CA 0.264 54.274 54.000 0.015 0.000 0.903 131 D CB -0.123 40.671 40.800 -0.010 0.000 1.476 131 D HN 0.498 nan 8.370 nan 0.000 0.502 132 N N 1.719 120.471 118.700 0.087 0.000 2.702 132 N HA -0.230 4.510 4.740 -0.000 0.000 0.261 132 N C -0.870 174.750 175.510 0.183 0.000 0.965 132 N CA 0.331 53.433 53.050 0.087 0.000 0.795 132 N CB -0.590 37.826 38.487 -0.118 0.000 0.909 132 N HN 0.320 nan 8.380 nan 0.000 0.546 133 R N 0.005 120.688 120.500 0.306 0.000 2.349 133 R HA 0.522 4.862 4.340 -0.000 0.000 0.299 133 R C -2.448 174.128 176.300 0.461 0.000 1.027 133 R CA -1.709 54.586 56.100 0.325 0.000 0.958 133 R CB 0.762 31.204 30.300 0.236 0.000 1.047 133 R HN 0.111 nan 8.270 nan 0.000 0.468 134 P HA -0.021 nan 4.420 nan 0.000 0.271 134 P C -0.743 176.649 177.300 0.152 0.000 1.216 134 P CA -0.226 62.988 63.100 0.191 0.000 0.771 134 P CB 1.399 33.228 31.700 0.214 0.000 0.864 135 V N 4.951 124.829 119.914 -0.060 0.000 2.588 135 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 135 V C -1.142 174.937 176.094 -0.025 0.000 1.042 135 V CA -0.657 61.699 62.300 0.093 0.000 0.877 135 V CB 1.341 33.180 31.823 0.027 0.000 0.996 135 V HN 0.526 nan 8.190 nan 0.000 0.425 136 H N 4.737 123.840 119.070 0.055 0.000 2.638 136 H HA 0.519 5.075 4.556 -0.000 0.000 0.303 136 H C -0.340 175.059 175.328 0.119 0.000 1.034 136 H CA -0.571 55.554 56.048 0.129 0.000 1.225 136 H CB 1.476 31.391 29.762 0.255 0.000 1.394 136 H HN 0.438 nan 8.280 nan 0.000 0.477 137 V N 5.902 125.905 119.914 0.149 0.000 2.368 137 V HA 0.186 4.306 4.120 -0.000 0.000 0.266 137 V C 0.432 176.683 176.094 0.261 0.000 1.045 137 V CA -0.351 62.036 62.300 0.144 0.000 0.899 137 V CB -0.179 31.673 31.823 0.049 0.000 1.006 137 V HN 0.576 nan 8.190 nan 0.000 0.470 138 L N 3.780 125.111 121.223 0.179 0.000 2.492 138 L HA 0.713 5.053 4.340 -0.000 0.000 0.263 138 L C -0.116 176.767 176.870 0.021 0.000 1.062 138 L CA -0.905 54.002 54.840 0.110 0.000 0.817 138 L CB 1.259 43.325 42.059 0.012 0.000 1.441 138 L HN 0.630 nan 8.230 nan 0.000 0.493 139 N N -0.847 117.808 118.700 -0.075 0.000 2.537 139 N HA 0.375 5.115 4.740 -0.000 0.000 0.281 139 N C -1.741 173.707 175.510 -0.104 0.000 1.097 139 N CA -0.366 52.613 53.050 -0.118 0.000 0.964 139 N CB 1.794 40.119 38.487 -0.270 0.000 1.588 139 N HN 0.292 nan 8.380 nan 0.000 0.511 140 V N 2.433 122.300 119.914 -0.079 0.000 2.266 140 V HA 0.315 4.435 4.120 -0.000 0.000 0.266 140 V C -0.405 175.659 176.094 -0.049 0.000 1.036 140 V CA -0.922 61.349 62.300 -0.048 0.000 0.828 140 V CB 0.564 32.363 31.823 -0.040 0.000 1.081 140 V HN 0.656 nan 8.190 nan 0.000 0.449 141 D N 2.603 122.973 120.400 -0.050 0.000 2.662 141 D HA 0.042 4.681 4.640 -0.000 0.000 0.237 141 D C -0.016 176.262 176.300 -0.038 0.000 1.154 141 D CA 0.917 54.891 54.000 -0.043 0.000 0.861 141 D CB 1.982 42.758 40.800 -0.040 0.000 1.146 141 D HN 0.428 nan 8.370 nan 0.000 0.518 142 V N 4.366 124.253 119.914 -0.044 0.000 2.498 142 V HA 0.105 4.225 4.120 -0.000 0.000 0.283 142 V C -0.204 175.865 176.094 -0.043 0.000 1.015 142 V CA -0.726 61.544 62.300 -0.051 0.000 0.867 142 V CB 1.461 33.236 31.823 -0.081 0.000 1.025 142 V HN 0.280 nan 8.190 nan 0.000 0.441 143 V N 4.500 124.396 119.914 -0.030 0.000 2.953 143 V HA -0.024 4.096 4.120 -0.000 0.000 0.304 143 V C 0.799 176.879 176.094 -0.023 0.000 1.138 143 V CA 0.655 62.943 62.300 -0.020 0.000 1.266 143 V CB 0.435 32.250 31.823 -0.013 0.000 0.923 143 V HN 1.063 nan 8.190 nan 0.000 0.505 144 D N 4.017 124.411 120.400 -0.010 0.000 2.402 144 D HA 0.372 5.012 4.640 -0.000 0.000 0.235 144 D C -0.218 176.079 176.300 -0.004 0.000 1.226 144 D CA 0.005 54.001 54.000 -0.007 0.000 0.918 144 D CB -0.313 40.493 40.800 0.011 0.000 1.043 144 D HN 0.850 nan 8.370 nan 0.000 0.506 145 N N 0.757 119.446 118.700 -0.017 0.000 3.043 145 N HA 0.317 5.056 4.740 -0.000 0.000 0.243 145 N C 0.241 175.732 175.510 -0.031 0.000 1.347 145 N CA -0.500 52.541 53.050 -0.015 0.000 0.896 145 N CB 0.618 39.099 38.487 -0.011 0.000 1.501 145 N HN -0.003 nan 8.380 nan 0.000 0.504 146 A N 0.199 123.002 122.820 -0.029 0.000 1.948 146 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 146 A C 1.792 179.348 177.584 -0.046 0.000 1.177 146 A CA 2.133 54.146 52.037 -0.040 0.000 0.636 146 A CB -0.911 18.063 19.000 -0.043 0.000 0.815 146 A HN 0.844 nan 8.150 nan 0.000 0.449 147 E N -0.901 119.277 120.200 -0.037 0.000 2.014 147 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 147 E C 1.812 178.382 176.600 -0.051 0.000 0.980 147 E CA 0.836 57.218 56.400 -0.030 0.000 0.807 147 E CB -0.178 29.514 29.700 -0.013 0.000 0.770 147 E HN 0.480 nan 8.360 nan 0.000 0.451 148 D N 0.184 120.554 120.400 -0.049 0.000 2.123 148 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 148 D C 1.768 177.995 176.300 -0.121 0.000 0.992 148 D CA 1.428 55.390 54.000 -0.063 0.000 0.833 148 D CB -0.178 40.595 40.800 -0.044 0.000 0.954 148 D HN 0.254 nan 8.370 nan 0.000 0.455 149 A N 0.763 123.509 122.820 -0.125 0.000 1.933 149 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 149 A C 1.467 178.863 177.584 -0.313 0.000 1.175 149 A CA 0.409 52.339 52.037 -0.179 0.000 0.628 149 A CB -0.404 18.523 19.000 -0.121 0.000 0.814 149 A HN 0.308 nan 8.150 nan 0.000 0.444 153 A N 1.227 123.620 122.820 -0.712 0.000 1.859 153 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 153 A C 2.020 179.099 177.584 -0.842 0.000 1.198 153 A CA 2.117 53.462 52.037 -1.154 0.000 0.629 153 A CB -0.726 16.986 19.000 -2.146 0.000 0.830 153 A HN 0.363 nan 8.150 nan 0.000 0.446 154 F N 0.200 119.923 119.950 -0.378 0.000 2.010 154 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 154 F C 2.533 178.325 175.800 -0.012 0.000 1.146 154 F CA 1.145 59.100 58.000 -0.075 0.000 1.181 154 F CB -1.604 37.406 39.000 0.016 0.000 0.965 154 F HN 0.028 nan 8.300 nan 0.000 0.480 155 V N 1.299 121.351 119.914 0.230 0.000 2.226 155 V HA -0.379 3.741 4.120 -0.000 0.000 0.254 155 V C 2.395 178.597 176.094 0.180 0.000 1.065 155 V CA 2.476 64.929 62.300 0.256 0.000 1.039 155 V CB -1.047 30.895 31.823 0.198 0.000 0.653 155 V HN 0.379 nan 8.190 nan 0.000 0.450 156 I N -0.158 120.412 120.570 -0.000 0.000 2.264 156 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 156 I C 2.457 178.492 176.117 -0.137 0.000 1.111 156 I CA 2.045 63.278 61.300 -0.111 0.000 1.382 156 I CB -0.755 37.149 38.000 -0.160 0.000 1.060 156 I HN 0.354 nan 8.210 nan 0.000 0.418 157 T N -0.669 113.837 114.554 -0.080 0.000 2.904 157 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 157 T C 0.741 175.476 174.700 0.059 0.000 1.059 157 T CA 0.693 62.759 62.100 -0.057 0.000 1.137 157 T CB -0.338 68.591 68.868 0.102 0.000 0.879 157 T HN 0.359 nan 8.240 nan 0.000 0.467 165 K N 0.271 120.689 120.400 0.029 0.000 2.417 165 K HA 0.380 4.699 4.320 -0.000 0.000 0.196 165 K C 0.373 176.979 176.600 0.009 0.000 1.023 165 K CA 0.694 56.985 56.287 0.006 0.000 1.122 165 K CB 0.326 32.826 32.500 0.001 0.000 0.850 165 K HN 0.177 nan 8.250 nan 0.000 0.521 166 S N 1.177 116.883 115.700 0.011 0.000 2.525 166 S HA 0.119 4.589 4.470 -0.000 0.000 0.278 166 S C 0.931 175.536 174.600 0.008 0.000 1.234 166 S CA -0.465 57.739 58.200 0.007 0.000 1.058 166 S CB 1.295 64.495 63.200 -0.000 0.000 0.983 166 S HN 0.442 nan 8.310 nan 0.000 0.495 167 T N 1.730 116.290 114.554 0.011 0.000 2.671 167 T HA -0.018 4.332 4.350 -0.000 0.000 0.250 167 T C 0.935 175.647 174.700 0.020 0.000 1.068 167 T CA 0.988 63.096 62.100 0.015 0.000 1.177 167 T CB -0.881 67.996 68.868 0.015 0.000 0.876 167 T HN 0.589 nan 8.240 nan 0.000 0.405 168 D N 1.868 122.281 120.400 0.022 0.000 2.977 168 D HA 0.076 4.716 4.640 -0.000 0.000 0.241 168 D C 1.549 177.868 176.300 0.031 0.000 1.206 168 D CA -0.218 53.800 54.000 0.031 0.000 0.902 168 D CB -0.730 40.088 40.800 0.031 0.000 1.131 168 D HN 0.192 nan 8.370 nan 0.000 0.447 169 L N 0.359 121.593 121.223 0.019 0.000 2.085 169 L HA -0.266 4.073 4.340 -0.000 0.000 0.218 169 L C 0.954 177.837 176.870 0.022 0.000 1.080 169 L CA 2.043 56.879 54.840 -0.007 0.000 0.776 169 L CB -0.455 41.581 42.059 -0.039 0.000 0.891 169 L HN 0.333 nan 8.230 nan 0.000 0.437 170 D N -0.336 120.115 120.400 0.085 0.000 2.075 170 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 170 D C 1.730 178.113 176.300 0.139 0.000 0.985 170 D CA 1.320 55.427 54.000 0.179 0.000 0.834 170 D CB -0.350 40.562 40.800 0.187 0.000 0.987 170 D HN 0.473 nan 8.370 nan 0.000 0.452 171 N N 1.259 120.016 118.700 0.095 0.000 2.520 171 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 171 N C 0.132 175.677 175.510 0.059 0.000 1.068 171 N CA 0.878 53.973 53.050 0.074 0.000 0.911 171 N CB 0.099 38.622 38.487 0.060 0.000 0.961 171 N HN 0.423 nan 8.380 nan 0.000 0.446 172 D N -1.145 119.286 120.400 0.052 0.000 2.620 172 D HA 0.059 4.699 4.640 -0.000 0.000 0.260 172 D C 1.157 177.470 176.300 0.021 0.000 1.367 172 D CA -0.429 53.592 54.000 0.034 0.000 0.805 172 D CB -0.321 40.495 40.800 0.026 0.000 1.096 172 D HN -0.028 nan 8.370 nan 0.000 0.488 173 I N 0.791 121.380 120.570 0.032 0.000 2.315 173 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 173 I C 0.943 177.037 176.117 -0.038 0.000 1.117 173 I CA 1.562 62.856 61.300 -0.010 0.000 1.404 173 I CB -0.048 37.979 38.000 0.045 0.000 1.071 173 I HN -0.089 nan 8.210 nan 0.000 0.419 174 D N 0.224 120.625 120.400 0.003 0.000 2.378 174 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 174 D C 1.773 178.076 176.300 0.004 0.000 0.980 174 D CA 0.692 54.692 54.000 0.000 0.000 0.907 174 D CB 0.144 40.967 40.800 0.039 0.000 0.899 174 D HN 0.497 nan 8.370 nan 0.000 0.527 175 E N 0.515 120.720 120.200 0.007 0.000 2.140 175 E HA 0.026 4.375 4.350 -0.000 0.000 0.191 175 E C 1.964 178.572 176.600 0.014 0.000 0.973 175 E CA 0.358 56.766 56.400 0.014 0.000 0.829 175 E CB -0.066 29.645 29.700 0.018 0.000 0.781 175 E HN 0.202 nan 8.360 nan 0.000 0.466 176 L N 0.385 121.609 121.223 0.001 0.000 2.492 176 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 176 L C 1.671 178.550 176.870 0.015 0.000 1.132 176 L CA -0.099 54.747 54.840 0.010 0.000 0.850 176 L CB -0.095 41.953 42.059 -0.018 0.000 0.966 176 L HN 0.189 nan 8.230 nan 0.000 0.454 177 I N -0.015 120.546 120.570 -0.015 0.000 2.353 177 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 177 I C 2.456 178.601 176.117 0.047 0.000 1.119 177 I CA 1.341 62.632 61.300 -0.015 0.000 1.417 177 I CB -0.625 37.342 38.000 -0.055 0.000 1.078 177 I HN 0.336 nan 8.210 nan 0.000 0.421 178 Q N 0.790 120.614 119.800 0.040 0.000 2.269 178 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 178 Q C 1.915 177.950 176.000 0.059 0.000 0.946 178 Q CA 0.966 56.795 55.803 0.043 0.000 0.877 178 Q CB 0.036 28.790 28.738 0.027 0.000 0.963 178 Q HN 0.250 nan 8.270 nan 0.000 0.472 179 E N -1.021 119.226 120.200 0.077 0.000 2.333 179 E HA -0.135 4.214 4.350 -0.000 0.000 0.198 179 E C 0.659 177.355 176.600 0.160 0.000 1.007 179 E CA 0.665 57.122 56.400 0.095 0.000 0.845 179 E CB 0.070 29.829 29.700 0.098 0.000 0.766 179 E HN 0.353 nan 8.360 nan 0.000 0.507 180 F N 0.216 120.154 119.950 -0.020 0.000 2.711 180 F HA 0.150 4.677 4.527 -0.000 0.000 0.296 180 F C 1.911 177.699 175.800 -0.020 0.000 1.096 180 F CA -0.025 57.964 58.000 -0.019 0.000 1.280 180 F CB 0.551 39.535 39.000 -0.027 0.000 1.060 180 F HN -0.131 nan 8.300 nan 0.000 0.608 181 E N -0.006 120.262 120.200 0.114 0.000 2.267 181 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 181 E C 1.276 177.859 176.600 -0.029 0.000 0.998 181 E CA 1.385 57.809 56.400 0.040 0.000 0.830 181 E CB 0.043 29.765 29.700 0.038 0.000 0.751 181 E HN 0.311 nan 8.360 nan 0.000 0.491 182 E N -0.389 119.782 120.200 -0.048 0.000 2.490 182 E HA 0.093 4.442 4.350 -0.000 0.000 0.209 182 E C 1.447 177.979 176.600 -0.114 0.000 0.971 182 E CA -0.007 56.353 56.400 -0.065 0.000 0.988 182 E CB 0.401 30.080 29.700 -0.035 0.000 1.029 182 E HN -0.078 nan 8.360 nan 0.000 0.496 183 R N -0.169 120.216 120.500 -0.192 0.000 2.300 183 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 183 R C 0.763 176.856 176.300 -0.344 0.000 0.920 183 R CA 0.434 56.386 56.100 -0.246 0.000 1.046 183 R CB 0.365 30.506 30.300 -0.266 0.000 0.984 183 R HN -0.079 nan 8.270 nan 0.000 0.493 184 R N -0.828 119.443 120.500 -0.382 0.000 2.612 184 R HA 0.111 4.451 4.340 -0.000 0.000 0.260 184 R C -0.160 176.038 176.300 -0.170 0.000 0.943 184 R CA -0.225 55.675 56.100 -0.333 0.000 1.036 184 R CB 0.470 30.437 30.300 -0.555 0.000 1.520 184 R HN -0.133 nan 8.270 nan 0.000 0.563 185 K N 1.551 121.872 120.400 -0.133 0.000 3.244 185 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 185 K C -0.632 175.944 176.600 -0.040 0.000 1.016 185 K CA 0.637 56.883 56.287 -0.067 0.000 0.754 185 K CB -0.850 31.616 32.500 -0.057 0.000 1.326 185 K HN 0.184 nan 8.250 nan 0.000 0.465 186 R N -1.108 119.380 120.500 -0.019 0.000 2.930 186 R HA 0.579 4.918 4.340 -0.000 0.000 0.257 186 R C -0.622 175.685 176.300 0.012 0.000 1.107 186 R CA -1.151 54.951 56.100 0.003 0.000 0.999 186 R CB 1.582 31.898 30.300 0.026 0.000 1.209 186 R HN -0.068 nan 8.270 nan 0.000 0.486 187 V N 3.078 122.989 119.914 -0.004 0.000 2.322 187 V HA 0.218 4.338 4.120 -0.000 0.000 0.258 187 V C -0.483 175.586 176.094 -0.042 0.000 1.074 187 V CA -0.187 62.100 62.300 -0.023 0.000 0.909 187 V CB 0.360 32.160 31.823 -0.038 0.000 1.090 187 V HN 0.422 nan 8.190 nan 0.000 0.486 188 I N 6.323 126.877 120.570 -0.027 0.000 2.361 188 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 188 I C 0.242 176.310 176.117 -0.083 0.000 1.075 188 I CA 0.090 61.359 61.300 -0.052 0.000 1.205 188 I CB 0.665 38.665 38.000 -0.000 0.000 1.406 188 I HN 0.352 nan 8.210 nan 0.000 0.481 189 L N 4.866 125.966 121.223 -0.205 0.000 2.473 189 L HA 0.327 4.666 4.340 -0.000 0.000 0.268 189 L C -0.020 176.820 176.870 -0.050 0.000 1.215 189 L CA 0.027 54.717 54.840 -0.251 0.000 0.823 189 L CB 0.218 41.829 42.059 -0.746 0.000 1.099 189 L HN 0.561 nan 8.230 nan 0.000 0.483 190 H N 0.530 119.593 119.070 -0.011 0.000 3.037 190 H HA 0.675 5.231 4.556 -0.000 0.000 0.355 190 H C -1.143 174.270 175.328 0.142 0.000 1.263 190 H CA -0.292 55.808 56.048 0.088 0.000 1.129 190 H CB 1.938 31.724 29.762 0.041 0.000 1.861 190 H HN 0.697 nan 8.280 nan 0.000 0.546 191 S N 1.852 117.164 115.700 -0.647 0.000 2.633 191 S HA 0.538 5.007 4.470 -0.000 0.000 0.271 191 S C -1.543 172.721 174.600 -0.560 0.000 1.112 191 S CA -0.376 57.520 58.200 -0.507 0.000 0.828 191 S CB 0.238 63.326 63.200 -0.186 0.000 1.086 191 S HN 1.140 nan 8.310 nan 0.000 0.461 192 V N -0.342 119.306 119.914 -0.444 0.000 2.960 192 V HA 0.947 5.067 4.120 -0.000 0.000 0.315 192 V C -1.160 174.692 176.094 -0.405 0.000 1.087 192 V CA -0.855 61.169 62.300 -0.460 0.000 0.982 192 V CB 1.438 32.928 31.823 -0.557 0.000 1.039 192 V HN 1.010 nan 8.190 nan 0.000 0.437 193 L N 1.561 122.509 121.223 -0.459 0.000 2.491 193 L HA 0.683 5.022 4.340 -0.000 0.000 0.254 193 L C -1.311 175.275 176.870 -0.473 0.000 1.048 193 L CA -0.218 54.399 54.840 -0.373 0.000 0.855 193 L CB 2.116 44.013 42.059 -0.270 0.000 1.466 193 L HN 0.731 nan 8.230 nan 0.000 0.409 194 F N -0.222 119.646 119.950 -0.137 0.000 2.540 194 F HA 0.571 5.098 4.527 -0.000 0.000 0.317 194 F C 0.227 175.975 175.800 -0.087 0.000 1.104 194 F CA -0.632 57.321 58.000 -0.079 0.000 0.913 194 F CB 1.610 40.592 39.000 -0.030 0.000 1.170 194 F HN 0.189 nan 8.300 nan 0.000 0.450 195 Y N 0.000 120.438 120.300 0.231 0.000 2.660 195 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 195 Y CA 0.000 58.167 58.100 0.112 0.000 1.940 195 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758