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 2a5v_1_C DATA FIRST_RESID 4 DATA SEQUENCE TNPVAAWKAL KEGNERFVAG RPQHPSQSVD HRAGLAAGQK PTAVIFGCAD DATA SEQUENCE SRVAAEIIFD QGLGDMFVVR TAGHVIDSAV LGSIEYAVTV LNVPLIVVLG DATA SEQUENCE HDSCGAVNAA LAAINDGTLP GGYVRDVVER VAPSVLLGRR DGLSRVDEFE DATA SEQUENCE QRHVHETVAI LMARSSAISE RIAGGSLAIV GVTYQLDDGR AVLRDHIGNI DATA SEQUENCE G 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.703 174.700 0.005 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.873 68.868 0.008 0.000 0.612 5 N N 0.751 119.457 118.700 0.011 0.000 2.494 5 N HA 0.586 5.331 4.740 0.009 0.000 0.270 5 N C -2.727 172.798 175.510 0.024 0.000 1.285 5 N CA -1.342 51.716 53.050 0.013 0.000 0.812 5 N CB 1.601 40.095 38.487 0.012 0.000 1.557 5 N HN 0.110 nan 8.380 nan 0.000 0.487 6 P HA -0.181 nan 4.420 nan 0.000 0.216 6 P C 1.225 178.569 177.300 0.073 0.000 1.153 6 P CA 1.014 64.137 63.100 0.039 0.000 0.858 6 P CB 0.229 31.942 31.700 0.020 0.000 0.789 7 V N 0.194 120.144 119.914 0.060 0.000 2.261 7 V HA -0.269 3.856 4.120 0.009 0.000 0.246 7 V C 2.497 178.640 176.094 0.081 0.000 1.047 7 V CA 2.408 64.756 62.300 0.080 0.000 1.015 7 V CB -1.810 30.043 31.823 0.049 0.000 0.642 7 V HN 0.116 nan 8.190 nan 0.000 0.446 8 A N -0.260 122.587 122.820 0.046 0.000 1.969 8 A HA -0.015 4.310 4.320 0.009 0.000 0.218 8 A C 2.406 180.002 177.584 0.021 0.000 1.169 8 A CA 1.838 53.888 52.037 0.022 0.000 0.635 8 A CB -0.689 18.318 19.000 0.012 0.000 0.810 8 A HN 0.563 nan 8.150 nan 0.000 0.445 9 A N -0.960 121.887 122.820 0.046 0.000 1.858 9 A HA -0.212 4.113 4.320 0.009 0.000 0.216 9 A C 2.163 179.793 177.584 0.077 0.000 1.190 9 A CA 1.432 53.498 52.037 0.048 0.000 0.617 9 A CB -0.982 18.053 19.000 0.058 0.000 0.827 9 A HN 0.878 nan 8.150 nan 0.000 0.443 10 W N 1.130 122.392 121.300 -0.063 0.000 2.402 10 W HA -0.137 4.527 4.660 0.007 0.000 0.286 10 W C 2.044 178.539 176.519 -0.039 0.000 1.221 10 W CA 1.759 59.063 57.345 -0.068 0.000 1.257 10 W CB -0.091 29.327 29.460 -0.070 0.000 1.120 10 W HN 0.448 nan 8.180 nan 0.000 0.551 11 K N 1.077 121.368 120.400 -0.181 0.000 2.032 11 K HA -0.218 4.107 4.320 0.009 0.000 0.209 11 K C 2.155 178.597 176.600 -0.263 0.000 1.048 11 K CA 2.142 58.278 56.287 -0.251 0.000 0.927 11 K CB -0.647 31.797 32.500 -0.093 0.000 0.712 11 K HN 0.029 nan 8.250 nan 0.000 0.441 12 A N 1.603 124.324 122.820 -0.166 0.000 1.908 12 A HA -0.132 4.193 4.320 0.009 0.000 0.218 12 A C 2.223 179.706 177.584 -0.169 0.000 1.181 12 A CA 1.493 53.453 52.037 -0.129 0.000 0.627 12 A CB -0.571 18.383 19.000 -0.076 0.000 0.818 12 A HN 0.370 nan 8.150 nan 0.000 0.445 13 L N -0.813 120.250 121.223 -0.266 0.000 2.044 13 L HA -0.154 4.191 4.340 0.009 0.000 0.205 13 L C 2.674 179.390 176.870 -0.256 0.000 1.075 13 L CA 1.793 56.460 54.840 -0.289 0.000 0.747 13 L CB -0.476 41.296 42.059 -0.479 0.000 0.903 13 L HN 0.497 nan 8.230 nan 0.000 0.435 14 K N 0.789 120.777 120.400 -0.687 0.000 2.032 14 K HA -0.231 4.094 4.320 0.009 0.000 0.209 14 K C 1.842 178.314 176.600 -0.213 0.000 1.048 14 K CA 1.774 57.722 56.287 -0.564 0.000 0.927 14 K CB -0.020 31.959 32.500 -0.868 0.000 0.712 14 K HN 0.339 nan 8.250 nan 0.000 0.441 15 E N -0.521 119.562 120.200 -0.194 0.000 2.110 15 E HA -0.137 4.218 4.350 0.009 0.000 0.193 15 E C 2.008 178.586 176.600 -0.037 0.000 0.988 15 E CA 0.998 57.341 56.400 -0.095 0.000 0.804 15 E CB -0.203 29.443 29.700 -0.090 0.000 0.745 15 E HN 0.574 nan 8.360 nan 0.000 0.458 16 G N 1.608 110.397 108.800 -0.019 0.000 2.446 16 G HA2 -0.340 3.625 3.960 0.009 0.000 0.217 16 G HA3 -0.340 3.625 3.960 0.009 0.000 0.217 16 G C 1.392 176.343 174.900 0.085 0.000 1.168 16 G CA 0.808 45.931 45.100 0.038 0.000 0.771 16 G HN 0.229 nan 8.290 nan 0.000 0.551 17 N N 0.616 119.384 118.700 0.114 0.000 2.289 17 N HA -0.089 4.656 4.740 0.009 0.000 0.184 17 N C 2.057 177.635 175.510 0.114 0.000 1.016 17 N CA 1.108 54.215 53.050 0.096 0.000 0.872 17 N CB -0.080 38.429 38.487 0.036 0.000 0.973 17 N HN 0.497 nan 8.380 nan 0.000 0.433 18 E N 0.271 120.502 120.200 0.051 0.000 2.107 18 E HA -0.090 4.265 4.350 0.009 0.000 0.191 18 E C 2.131 178.746 176.600 0.025 0.000 0.982 18 E CA 0.563 56.979 56.400 0.027 0.000 0.809 18 E CB 0.055 29.752 29.700 -0.005 0.000 0.756 18 E HN 0.344 nan 8.360 nan 0.000 0.459 19 R N 0.103 120.623 120.500 0.032 0.000 2.091 19 R HA -0.158 4.187 4.340 0.009 0.000 0.238 19 R C 2.278 178.606 176.300 0.047 0.000 1.136 19 R CA 1.347 57.459 56.100 0.020 0.000 0.959 19 R CB -0.423 29.881 30.300 0.007 0.000 0.856 19 R HN 0.169 nan 8.270 nan 0.000 0.437 20 F N 1.207 121.122 119.950 -0.059 0.000 2.102 20 F HA -0.184 4.346 4.527 0.006 0.000 0.298 20 F C 2.109 177.891 175.800 -0.029 0.000 1.105 20 F CA 1.216 59.186 58.000 -0.050 0.000 1.239 20 F CB -0.352 38.618 39.000 -0.050 0.000 0.991 20 F HN -0.284 nan 8.300 nan 0.000 0.474 21 V N 0.306 120.177 119.914 -0.070 0.000 2.407 21 V HA -0.266 3.859 4.120 0.009 0.000 0.248 21 V C 2.580 178.573 176.094 -0.169 0.000 1.055 21 V CA 1.758 63.964 62.300 -0.156 0.000 1.049 21 V CB -1.391 30.415 31.823 -0.029 0.000 0.662 21 V HN 0.470 nan 8.190 nan 0.000 0.455 22 A N -0.684 122.071 122.820 -0.109 0.000 2.167 22 A HA 0.350 4.675 4.320 0.009 0.000 0.214 22 A C 1.928 179.447 177.584 -0.109 0.000 1.151 22 A CA 0.997 52.980 52.037 -0.089 0.000 0.735 22 A CB -0.507 18.462 19.000 -0.052 0.000 0.802 22 A HN 1.259 nan 8.150 nan 0.000 0.467 23 G N -0.869 107.834 108.800 -0.162 0.000 2.198 23 G HA2 -0.222 3.743 3.960 0.009 0.000 0.257 23 G HA3 -0.222 3.743 3.960 0.009 0.000 0.257 23 G C 0.191 175.046 174.900 -0.075 0.000 1.042 23 G CA 0.260 45.273 45.100 -0.146 0.000 0.791 23 G HN 0.345 nan 8.290 nan 0.000 0.502 24 R N 0.132 120.595 120.500 -0.061 0.000 2.886 24 R HA 0.258 4.603 4.340 0.009 0.000 0.306 24 R C -2.520 173.743 176.300 -0.062 0.000 1.300 24 R CA -1.339 54.734 56.100 -0.044 0.000 1.441 24 R CB 0.986 31.265 30.300 -0.035 0.000 1.328 24 R HN 0.398 nan 8.270 nan 0.000 0.629 25 P HA 0.144 nan 4.420 nan 0.000 0.275 25 P C 0.172 177.292 177.300 -0.299 0.000 1.227 25 P CA -0.132 62.823 63.100 -0.243 0.000 0.781 25 P CB 1.201 32.631 31.700 -0.450 0.000 0.906 26 Q N 0.307 119.975 119.800 -0.220 0.000 2.331 26 Q HA -0.069 4.276 4.340 0.009 0.000 0.203 26 Q C -0.231 175.733 176.000 -0.060 0.000 0.944 26 Q CA 0.301 56.040 55.803 -0.107 0.000 0.892 26 Q CB -0.556 28.148 28.738 -0.057 0.000 0.983 26 Q HN 0.655 nan 8.270 nan 0.000 0.482 27 H N -0.215 118.863 119.070 0.013 0.000 2.496 27 H HA -0.139 4.422 4.556 0.008 0.000 0.323 27 H C -2.345 172.967 175.328 -0.026 0.000 1.054 27 H CA 0.025 56.073 56.048 -0.000 0.000 1.095 27 H CB -1.294 28.471 29.762 0.005 0.000 1.595 27 H HN 0.344 nan 8.280 nan 0.000 0.388 28 P HA 0.157 nan 4.420 nan 0.000 0.279 28 P C 0.154 177.393 177.300 -0.102 0.000 1.276 28 P CA -0.331 62.743 63.100 -0.043 0.000 0.801 28 P CB 1.222 32.887 31.700 -0.059 0.000 1.127 29 S N -1.039 114.511 115.700 -0.250 0.000 3.614 29 S HA -0.188 4.287 4.470 0.009 0.000 0.360 29 S C 0.637 175.085 174.600 -0.253 0.000 1.023 29 S CA 1.306 59.170 58.200 -0.560 0.000 1.114 29 S CB -2.204 60.722 63.200 -0.457 0.000 0.907 29 S HN 0.771 nan 8.310 nan 0.000 0.470 30 Q N -0.914 118.826 119.800 -0.099 0.000 2.064 30 Q HA 0.297 4.642 4.340 0.009 0.000 0.213 30 Q C 0.321 176.346 176.000 0.041 0.000 0.779 30 Q CA 0.210 56.023 55.803 0.017 0.000 1.032 30 Q CB 0.561 29.313 28.738 0.023 0.000 1.203 30 Q HN 0.601 nan 8.270 nan 0.000 0.457 31 S N -0.335 115.392 115.700 0.044 0.000 2.576 31 S HA 0.118 4.593 4.470 0.009 0.000 0.272 31 S C 1.374 176.021 174.600 0.078 0.000 1.352 31 S CA -0.352 57.882 58.200 0.058 0.000 1.021 31 S CB 1.238 64.472 63.200 0.056 0.000 0.887 31 S HN 0.102 nan 8.310 nan 0.000 0.542 32 V N 1.536 121.480 119.914 0.051 0.000 2.332 32 V HA -0.168 3.958 4.120 0.009 0.000 0.248 32 V C 2.272 178.394 176.094 0.047 0.000 1.055 32 V CA 2.399 64.723 62.300 0.041 0.000 1.038 32 V CB -0.892 30.945 31.823 0.025 0.000 0.651 32 V HN 0.875 nan 8.190 nan 0.000 0.450 33 D N -1.477 118.957 120.400 0.056 0.000 2.123 33 D HA -0.151 4.494 4.640 0.009 0.000 0.200 33 D C 2.009 178.348 176.300 0.064 0.000 0.976 33 D CA 1.611 55.641 54.000 0.050 0.000 0.831 33 D CB -0.223 40.605 40.800 0.047 0.000 0.974 33 D HN 0.634 nan 8.370 nan 0.000 0.469 34 H N 1.224 120.301 119.070 0.011 0.000 2.293 34 H HA -0.023 4.539 4.556 0.009 0.000 0.300 34 H C 2.169 177.504 175.328 0.012 0.000 1.082 34 H CA 1.921 57.977 56.048 0.012 0.000 1.308 34 H CB 0.140 29.911 29.762 0.015 0.000 1.375 34 H HN -0.110 nan 8.280 nan 0.000 0.495 35 R N 0.286 120.851 120.500 0.108 0.000 2.096 35 R HA -0.203 4.142 4.340 0.009 0.000 0.240 35 R C 2.370 178.658 176.300 -0.020 0.000 1.139 35 R CA 1.455 57.581 56.100 0.044 0.000 0.952 35 R CB -0.624 29.715 30.300 0.064 0.000 0.854 35 R HN 0.453 nan 8.270 nan 0.000 0.436 36 A N 0.180 122.993 122.820 -0.012 0.000 1.917 36 A HA -0.141 4.184 4.320 0.009 0.000 0.219 36 A C 2.336 179.891 177.584 -0.049 0.000 1.182 36 A CA 1.932 53.956 52.037 -0.021 0.000 0.633 36 A CB -1.216 17.779 19.000 -0.008 0.000 0.819 36 A HN 0.617 nan 8.150 nan 0.000 0.448 37 G N -0.747 107.999 108.800 -0.090 0.000 2.534 37 G HA2 0.010 3.975 3.960 0.009 0.000 0.217 37 G HA3 0.010 3.975 3.960 0.009 0.000 0.217 37 G C 1.411 176.233 174.900 -0.131 0.000 1.128 37 G CA 0.784 45.814 45.100 -0.117 0.000 0.784 37 G HN 0.461 nan 8.290 nan 0.000 0.542 38 L N 0.460 121.597 121.223 -0.144 0.000 2.240 38 L HA 0.081 4.426 4.340 0.009 0.000 0.211 38 L C 3.248 180.093 176.870 -0.041 0.000 1.106 38 L CA 0.583 55.365 54.840 -0.097 0.000 0.793 38 L CB -0.293 41.722 42.059 -0.073 0.000 0.927 38 L HN 0.253 nan 8.230 nan 0.000 0.446 39 A N 0.610 123.410 122.820 -0.033 0.000 2.032 39 A HA -0.229 4.096 4.320 0.009 0.000 0.221 39 A C 2.557 180.134 177.584 -0.012 0.000 1.165 39 A CA 1.781 53.808 52.037 -0.016 0.000 0.645 39 A CB -0.517 18.475 19.000 -0.014 0.000 0.807 39 A HN 0.416 nan 8.150 nan 0.000 0.453 40 A N -1.059 121.749 122.820 -0.020 0.000 1.841 40 A HA 0.377 4.702 4.320 0.009 0.000 0.216 40 A C 1.447 179.029 177.584 -0.004 0.000 1.199 40 A CA 1.917 53.946 52.037 -0.014 0.000 0.621 40 A CB -0.858 18.128 19.000 -0.022 0.000 0.835 40 A HN 1.502 nan 8.150 nan 0.000 0.445 41 G N -2.370 106.428 108.800 -0.004 0.000 2.600 41 G HA2 0.522 4.487 3.960 0.009 0.000 0.293 41 G HA3 0.522 4.487 3.960 0.009 0.000 0.293 41 G C -1.458 173.454 174.900 0.020 0.000 1.408 41 G CA -0.101 45.007 45.100 0.014 0.000 0.782 41 G HN 0.755 nan 8.290 nan 0.000 0.482 42 Q N -0.887 118.940 119.800 0.046 0.000 2.342 42 Q HA 0.749 5.094 4.340 0.009 0.000 0.267 42 Q C -0.934 175.100 176.000 0.057 0.000 1.038 42 Q CA -1.017 54.823 55.803 0.062 0.000 0.832 42 Q CB 2.832 31.633 28.738 0.104 0.000 1.323 42 Q HN 0.396 nan 8.270 nan 0.000 0.448 43 K N 2.273 122.706 120.400 0.055 0.000 3.253 43 K HA 0.285 4.610 4.320 0.009 0.000 0.174 43 K C -2.462 174.169 176.600 0.051 0.000 1.071 43 K CA -1.565 54.746 56.287 0.041 0.000 0.836 43 K CB 0.903 33.418 32.500 0.025 0.000 0.922 43 K HN 0.616 nan 8.250 nan 0.000 0.565 44 P HA -0.008 nan 4.420 nan 0.000 0.270 44 P C 0.576 177.905 177.300 0.048 0.000 1.223 44 P CA 0.112 63.260 63.100 0.080 0.000 0.785 44 P CB 1.041 32.821 31.700 0.134 0.000 0.923 45 T N -2.748 111.830 114.554 0.040 0.000 3.060 45 T HA 0.483 4.838 4.350 0.009 0.000 0.249 45 T C 0.510 175.222 174.700 0.021 0.000 1.079 45 T CA 0.213 62.327 62.100 0.023 0.000 1.013 45 T CB -0.069 68.807 68.868 0.014 0.000 0.975 45 T HN 0.695 nan 8.240 nan 0.000 0.518 46 A N 0.241 123.081 122.820 0.034 0.000 2.594 46 A HA 0.676 5.001 4.320 0.009 0.000 0.296 46 A C -1.275 176.361 177.584 0.087 0.000 1.061 46 A CA -0.715 51.343 52.037 0.035 0.000 0.689 46 A CB 1.590 20.587 19.000 -0.004 0.000 1.280 46 A HN 0.522 nan 8.150 nan 0.000 0.406 47 V N 2.586 122.560 119.914 0.100 0.000 2.394 47 V HA 0.675 4.800 4.120 0.009 0.000 0.282 47 V C -1.076 175.103 176.094 0.142 0.000 1.031 47 V CA -0.526 61.889 62.300 0.191 0.000 0.881 47 V CB 0.894 32.856 31.823 0.232 0.000 0.982 47 V HN 0.664 nan 8.190 nan 0.000 0.451 48 I N 8.128 128.786 120.570 0.148 0.000 2.312 48 I HA 0.338 4.514 4.170 0.009 0.000 0.290 48 I C -0.469 175.788 176.117 0.232 0.000 1.008 48 I CA -0.116 61.265 61.300 0.135 0.000 1.226 48 I CB 1.160 39.216 38.000 0.094 0.000 1.371 48 I HN 0.604 nan 8.210 nan 0.000 0.468 49 F N 7.277 127.253 119.950 0.043 0.000 2.335 49 F HA 0.747 5.280 4.527 0.010 0.000 0.365 49 F C 0.420 176.242 175.800 0.037 0.000 1.122 49 F CA -0.949 57.078 58.000 0.045 0.000 1.151 49 F CB 0.048 39.070 39.000 0.037 0.000 1.282 49 F HN 0.426 nan 8.300 nan 0.000 0.513 50 G N 3.771 112.572 108.800 0.002 0.000 2.788 50 G HA2 0.434 4.399 3.960 0.009 0.000 0.293 50 G HA3 0.434 4.399 3.960 0.009 0.000 0.293 50 G C -1.257 173.608 174.900 -0.058 0.000 1.305 50 G CA -0.746 44.304 45.100 -0.082 0.000 1.005 50 G HN 0.751 nan 8.290 nan 0.000 0.496 51 C N -0.102 119.226 119.300 0.046 0.000 2.604 51 C HA 0.555 5.020 4.460 0.009 0.000 0.396 51 C C 2.139 177.144 174.990 0.025 0.000 1.282 51 C CA 0.317 59.386 59.018 0.085 0.000 2.292 51 C CB 0.543 28.421 27.740 0.230 0.000 2.633 51 C HN 0.938 nan 8.230 nan 0.000 0.620 52 A N 2.410 125.254 122.820 0.041 0.000 2.119 52 A HA 0.031 4.356 4.320 0.009 0.000 0.217 52 A C 1.083 178.661 177.584 -0.010 0.000 1.153 52 A CA 0.698 52.746 52.037 0.020 0.000 0.692 52 A CB -0.592 18.430 19.000 0.037 0.000 0.799 52 A HN 0.983 nan 8.150 nan 0.000 0.458 53 D N 0.932 121.322 120.400 -0.016 0.000 2.923 53 D HA -0.079 4.566 4.640 0.009 0.000 0.220 53 D C 1.529 177.777 176.300 -0.086 0.000 1.099 53 D CA 0.912 54.879 54.000 -0.055 0.000 0.807 53 D CB 0.612 41.312 40.800 -0.166 0.000 1.155 53 D HN 0.413 nan 8.370 nan 0.000 0.524 54 S N 4.050 119.723 115.700 -0.045 0.000 2.465 54 S HA -0.173 4.302 4.470 0.009 0.000 0.241 54 S C 1.515 176.081 174.600 -0.056 0.000 1.000 54 S CA 0.728 58.903 58.200 -0.042 0.000 0.964 54 S CB 0.047 63.239 63.200 -0.014 0.000 0.763 54 S HN 0.574 nan 8.310 nan 0.000 0.512 55 R N 0.373 120.833 120.500 -0.066 0.000 2.300 55 R HA 0.243 4.588 4.340 0.009 0.000 0.199 55 R C -0.159 176.056 176.300 -0.142 0.000 0.920 55 R CA 0.302 56.377 56.100 -0.040 0.000 1.046 55 R CB 0.288 30.610 30.300 0.037 0.000 0.984 55 R HN 0.343 nan 8.270 nan 0.000 0.493 56 V N 1.241 120.992 119.914 -0.272 0.000 2.622 56 V HA 0.328 4.453 4.120 0.009 0.000 0.296 56 V C 0.053 175.933 176.094 -0.356 0.000 1.174 56 V CA -0.723 61.298 62.300 -0.466 0.000 1.391 56 V CB 0.622 32.159 31.823 -0.477 0.000 1.553 56 V HN 0.120 nan 8.190 nan 0.000 0.581 57 A N 1.193 123.828 122.820 -0.309 0.000 2.457 57 A HA 0.641 4.966 4.320 0.009 0.000 0.298 57 A C 1.671 179.105 177.584 -0.249 0.000 1.288 57 A CA 0.499 52.407 52.037 -0.217 0.000 0.956 57 A CB 0.347 19.254 19.000 -0.156 0.000 1.135 57 A HN 0.866 nan 8.150 nan 0.000 0.535 58 A N 2.789 125.520 122.820 -0.148 0.000 1.908 58 A HA -0.175 4.150 4.320 0.009 0.000 0.218 58 A C 1.787 179.391 177.584 0.033 0.000 1.181 58 A CA 2.121 54.142 52.037 -0.026 0.000 0.627 58 A CB -0.359 18.694 19.000 0.087 0.000 0.818 58 A HN 0.773 nan 8.150 nan 0.000 0.445 59 E N -0.038 120.152 120.200 -0.018 0.000 2.106 59 E HA -0.104 4.251 4.350 0.009 0.000 0.192 59 E C 1.807 178.366 176.600 -0.068 0.000 0.984 59 E CA 1.298 57.696 56.400 -0.003 0.000 0.806 59 E CB -0.315 29.382 29.700 -0.004 0.000 0.750 59 E HN 0.743 nan 8.360 nan 0.000 0.458 60 I N 1.216 121.686 120.570 -0.168 0.000 2.202 60 I HA -0.192 3.983 4.170 0.009 0.000 0.242 60 I C 2.464 178.165 176.117 -0.692 0.000 1.091 60 I CA 0.964 62.098 61.300 -0.277 0.000 1.368 60 I CB -0.534 37.334 38.000 -0.220 0.000 1.058 60 I HN 0.160 nan 8.210 nan 0.000 0.410 61 I N -1.844 118.178 120.570 -0.914 0.000 2.614 61 I HA -0.187 3.988 4.170 0.009 0.000 0.258 61 I C 1.657 177.269 176.117 -0.843 0.000 1.189 61 I CA 1.735 62.179 61.300 -1.426 0.000 1.462 61 I CB -0.431 36.855 38.000 -1.190 0.000 1.092 61 I HN 0.023 nan 8.210 nan 0.000 0.442 62 F N 1.674 121.433 119.950 -0.318 0.000 2.695 62 F HA 0.202 4.735 4.527 0.010 0.000 0.303 62 F C 0.518 176.246 175.800 -0.121 0.000 1.091 62 F CA -0.387 57.523 58.000 -0.149 0.000 1.300 62 F CB -0.455 38.486 39.000 -0.099 0.000 1.071 62 F HN 0.113 nan 8.300 nan 0.000 0.578 63 D N 1.370 121.755 120.400 -0.025 0.000 2.697 63 D HA -0.192 4.453 4.640 0.009 0.000 0.235 63 D C -0.077 176.225 176.300 0.003 0.000 1.167 63 D CA 0.448 54.434 54.000 -0.023 0.000 0.656 63 D CB -0.372 40.423 40.800 -0.009 0.000 1.025 63 D HN 0.135 nan 8.370 nan 0.000 0.419 64 Q N -0.435 119.377 119.800 0.021 0.000 2.252 64 Q HA 0.821 5.166 4.340 0.009 0.000 0.256 64 Q C 0.889 176.897 176.000 0.014 0.000 1.020 64 Q CA -0.176 55.636 55.803 0.016 0.000 0.913 64 Q CB 1.429 30.184 28.738 0.028 0.000 1.286 64 Q HN 0.289 nan 8.270 nan 0.000 0.480 65 G N -0.558 108.246 108.800 0.005 0.000 3.211 65 G HA2 0.583 4.548 3.960 0.009 0.000 0.167 65 G HA3 0.583 4.548 3.960 0.009 0.000 0.167 65 G C -0.991 173.930 174.900 0.035 0.000 1.212 65 G CA -0.733 44.372 45.100 0.009 0.000 0.928 65 G HN 0.340 nan 8.290 nan 0.000 0.607 66 L N 1.009 122.269 121.223 0.062 0.000 2.319 66 L HA 0.471 4.816 4.340 0.009 0.000 0.280 66 L C 1.339 178.305 176.870 0.159 0.000 1.099 66 L CA 0.918 55.821 54.840 0.106 0.000 0.828 66 L CB 1.176 43.315 42.059 0.134 0.000 1.150 66 L HN 1.053 nan 8.230 nan 0.000 0.442 67 G N 1.653 110.522 108.800 0.116 0.000 2.141 67 G HA2 -0.236 3.729 3.960 0.009 0.000 0.242 67 G HA3 -0.236 3.729 3.960 0.009 0.000 0.242 67 G C 0.502 175.470 174.900 0.113 0.000 0.982 67 G CA 0.160 45.333 45.100 0.121 0.000 0.662 67 G HN 0.689 nan 8.290 nan 0.000 0.527 68 D N -0.262 120.192 120.400 0.090 0.000 2.262 68 D HA 0.177 4.822 4.640 0.009 0.000 0.212 68 D C 1.676 178.013 176.300 0.063 0.000 0.964 68 D CA 1.390 55.428 54.000 0.064 0.000 0.875 68 D CB 0.131 40.952 40.800 0.036 0.000 0.996 68 D HN 0.733 nan 8.370 nan 0.000 0.497 69 M N -1.110 118.535 119.600 0.074 0.000 2.324 69 M HA 0.380 4.865 4.480 0.009 0.000 0.288 69 M C -1.444 174.939 176.300 0.138 0.000 1.097 69 M CA -0.845 54.510 55.300 0.092 0.000 0.928 69 M CB 2.580 35.203 32.600 0.038 0.000 1.648 69 M HN -0.292 nan 8.290 nan 0.000 0.460 70 F N 3.531 123.496 119.950 0.025 0.000 2.456 70 F HA 0.574 5.106 4.527 0.010 0.000 0.358 70 F C -1.042 174.779 175.800 0.035 0.000 1.095 70 F CA 0.149 58.167 58.000 0.031 0.000 1.216 70 F CB 0.964 39.992 39.000 0.045 0.000 1.125 70 F HN 0.441 nan 8.300 nan 0.000 0.549 71 V N 7.108 126.847 119.914 -0.292 0.000 2.407 71 V HA 0.395 4.520 4.120 0.009 0.000 0.291 71 V C -0.773 175.225 176.094 -0.161 0.000 1.018 71 V CA -0.833 61.393 62.300 -0.122 0.000 0.842 71 V CB 1.462 33.237 31.823 -0.080 0.000 0.996 71 V HN 0.537 nan 8.190 nan 0.000 0.426 72 V N 6.005 125.946 119.914 0.045 0.000 2.459 72 V HA 0.637 4.762 4.120 0.009 0.000 0.295 72 V C -0.081 176.188 176.094 0.292 0.000 1.029 72 V CA -0.671 61.701 62.300 0.119 0.000 0.874 72 V CB 1.838 33.730 31.823 0.116 0.000 0.985 72 V HN 0.851 nan 8.190 nan 0.000 0.438 73 R N 2.416 123.043 120.500 0.213 0.000 2.515 73 R HA 0.663 5.009 4.340 0.009 0.000 0.291 73 R C -0.748 175.665 176.300 0.188 0.000 1.046 73 R CA -0.459 55.755 56.100 0.191 0.000 0.914 73 R CB 2.415 32.759 30.300 0.074 0.000 1.191 73 R HN 0.911 nan 8.270 nan 0.000 0.435 74 T N -1.196 113.495 114.554 0.229 0.000 2.906 74 T HA 0.652 5.007 4.350 0.009 0.000 0.295 74 T C 0.001 174.766 174.700 0.109 0.000 1.075 74 T CA -0.953 61.253 62.100 0.176 0.000 1.005 74 T CB 1.887 70.909 68.868 0.256 0.000 1.136 74 T HN 0.549 nan 8.240 nan 0.000 0.498 75 A N 0.642 123.512 122.820 0.083 0.000 2.553 75 A HA 0.487 4.813 4.320 0.009 0.000 0.258 75 A C 1.681 179.287 177.584 0.036 0.000 1.069 75 A CA 0.446 52.519 52.037 0.060 0.000 0.767 75 A CB -1.585 17.446 19.000 0.051 0.000 0.997 75 A HN 2.484 nan 8.150 nan 0.000 0.512 76 G N 3.470 112.281 108.800 0.019 0.000 2.225 76 G HA2 -0.155 3.810 3.960 0.009 0.000 0.267 76 G HA3 -0.155 3.810 3.960 0.009 0.000 0.267 76 G C 0.341 175.029 174.900 -0.354 0.000 1.024 76 G CA 1.039 46.082 45.100 -0.095 0.000 0.784 76 G HN 2.975 nan 8.290 nan 0.000 0.507 77 H N -4.126 114.892 119.070 -0.086 0.000 2.557 77 H HA -0.044 4.517 4.556 0.008 0.000 0.319 77 H C 0.433 175.707 175.328 -0.091 0.000 1.102 77 H CA 1.217 56.959 56.048 -0.510 0.000 1.126 77 H CB -2.560 26.575 29.762 -1.045 0.000 1.498 77 H HN 1.739 nan 8.280 nan 0.000 0.411 78 V N -1.693 118.337 119.914 0.194 0.000 2.686 78 V HA 0.571 4.696 4.120 0.009 0.000 0.295 78 V C 0.942 177.297 176.094 0.434 0.000 1.057 78 V CA -0.867 61.608 62.300 0.290 0.000 1.012 78 V CB 1.523 33.451 31.823 0.176 0.000 1.006 78 V HN 0.392 nan 8.190 nan 0.000 0.477 79 I N 3.411 124.171 120.570 0.316 0.000 2.392 79 I HA 0.558 4.734 4.170 0.009 0.000 0.295 79 I C -0.003 176.181 176.117 0.112 0.000 0.985 79 I CA 0.072 61.487 61.300 0.192 0.000 1.221 79 I CB 1.522 39.608 38.000 0.143 0.000 1.366 79 I HN 0.795 nan 8.210 nan 0.000 0.467 80 D N 1.708 122.146 120.400 0.063 0.000 2.758 80 D HA 0.263 4.908 4.640 0.009 0.000 0.279 80 D C 0.877 177.184 176.300 0.012 0.000 1.111 80 D CA -0.242 53.785 54.000 0.044 0.000 1.109 80 D CB 1.798 42.629 40.800 0.051 0.000 1.428 80 D HN 0.436 nan 8.370 nan 0.000 0.586 81 S N -0.463 115.244 115.700 0.012 0.000 2.423 81 S HA -0.036 4.439 4.470 0.009 0.000 0.231 81 S C 1.844 176.439 174.600 -0.008 0.000 1.014 81 S CA 1.172 59.373 58.200 0.001 0.000 0.965 81 S CB -0.242 62.963 63.200 0.008 0.000 0.785 81 S HN 0.466 nan 8.310 nan 0.000 0.495 82 A N 1.682 124.498 122.820 -0.006 0.000 1.929 82 A HA 0.139 4.464 4.320 0.009 0.000 0.216 82 A C 2.363 179.932 177.584 -0.026 0.000 1.176 82 A CA 1.385 53.416 52.037 -0.010 0.000 0.628 82 A CB -1.018 17.977 19.000 -0.009 0.000 0.816 82 A HN 0.430 nan 8.150 nan 0.000 0.444 83 V N -0.122 119.762 119.914 -0.050 0.000 2.261 83 V HA -0.236 3.889 4.120 0.009 0.000 0.246 83 V C 2.458 178.444 176.094 -0.180 0.000 1.047 83 V CA 1.917 64.133 62.300 -0.139 0.000 1.015 83 V CB -0.901 30.818 31.823 -0.172 0.000 0.642 83 V HN 0.519 nan 8.190 nan 0.000 0.446 84 L N 1.457 122.603 121.223 -0.130 0.000 2.042 84 L HA -0.073 4.272 4.340 0.009 0.000 0.210 84 L C 2.415 179.252 176.870 -0.054 0.000 1.076 84 L CA 2.411 57.188 54.840 -0.106 0.000 0.749 84 L CB -1.621 40.403 42.059 -0.058 0.000 0.893 84 L HN 0.334 nan 8.230 nan 0.000 0.432 85 G N -2.029 106.759 108.800 -0.020 0.000 2.422 85 G HA2 -0.232 3.733 3.960 0.009 0.000 0.218 85 G HA3 -0.232 3.733 3.960 0.009 0.000 0.218 85 G C 1.591 176.532 174.900 0.067 0.000 1.146 85 G CA 0.931 46.044 45.100 0.022 0.000 0.769 85 G HN 0.493 nan 8.290 nan 0.000 0.547 86 S N 0.622 116.360 115.700 0.064 0.000 2.355 86 S HA -0.036 4.439 4.470 0.009 0.000 0.222 86 S C 2.263 176.995 174.600 0.219 0.000 1.031 86 S CA 0.931 59.237 58.200 0.177 0.000 0.993 86 S CB -0.219 63.062 63.200 0.135 0.000 0.859 86 S HN 0.390 nan 8.310 nan 0.000 0.453 87 I N 1.611 122.223 120.570 0.069 0.000 2.226 87 I HA -0.172 4.003 4.170 0.009 0.000 0.245 87 I C 2.537 178.638 176.117 -0.027 0.000 1.100 87 I CA 1.234 62.547 61.300 0.021 0.000 1.374 87 I CB -0.377 37.573 38.000 -0.082 0.000 1.057 87 I HN 0.308 nan 8.210 nan 0.000 0.413 88 E N -0.084 120.104 120.200 -0.020 0.000 2.150 88 E HA -0.243 4.112 4.350 0.009 0.000 0.193 88 E C 2.028 178.590 176.600 -0.063 0.000 0.985 88 E CA 1.030 57.405 56.400 -0.042 0.000 0.814 88 E CB -0.110 29.574 29.700 -0.028 0.000 0.752 88 E HN 0.519 nan 8.360 nan 0.000 0.466 89 Y N 1.181 121.397 120.300 -0.140 0.000 2.114 89 Y HA -0.286 4.269 4.550 0.009 0.000 0.284 89 Y C 2.297 177.979 175.900 -0.365 0.000 1.143 89 Y CA 1.741 59.723 58.100 -0.196 0.000 1.135 89 Y CB -0.195 38.189 38.460 -0.126 0.000 0.980 89 Y HN 0.009 nan 8.280 nan 0.000 0.499 90 A N -0.734 121.858 122.820 -0.381 0.000 1.902 90 A HA -0.173 4.152 4.320 0.009 0.000 0.217 90 A C 2.296 179.704 177.584 -0.294 0.000 1.181 90 A CA 1.992 53.686 52.037 -0.572 0.000 0.623 90 A CB -1.328 17.204 19.000 -0.780 0.000 0.818 90 A HN 0.354 nan 8.150 nan 0.000 0.443 91 V N 0.294 120.086 119.914 -0.203 0.000 2.343 91 V HA -0.207 3.918 4.120 0.009 0.000 0.247 91 V C 2.863 178.864 176.094 -0.154 0.000 1.051 91 V CA 2.469 64.685 62.300 -0.140 0.000 1.036 91 V CB -0.976 30.791 31.823 -0.094 0.000 0.654 91 V HN 0.867 nan 8.190 nan 0.000 0.451 92 T N -4.369 110.066 114.554 -0.198 0.000 3.015 92 T HA 0.105 4.460 4.350 0.009 0.000 0.250 92 T C 1.493 176.037 174.700 -0.261 0.000 1.057 92 T CA 0.895 62.879 62.100 -0.194 0.000 1.066 92 T CB 0.661 69.428 68.868 -0.168 0.000 0.959 92 T HN 0.189 nan 8.240 nan 0.000 0.488 93 V N 0.666 120.332 119.914 -0.414 0.000 2.922 93 V HA 0.388 4.513 4.120 0.009 0.000 0.242 93 V C 2.122 178.019 176.094 -0.327 0.000 1.094 93 V CA 0.551 62.556 62.300 -0.491 0.000 1.106 93 V CB -0.050 31.141 31.823 -1.053 0.000 0.799 93 V HN 0.384 nan 8.190 nan 0.000 0.474 94 L N -0.461 120.585 121.223 -0.296 0.000 2.590 94 L HA 0.321 4.666 4.340 0.009 0.000 0.227 94 L C 0.550 177.345 176.870 -0.125 0.000 1.099 94 L CA 0.200 54.941 54.840 -0.165 0.000 0.872 94 L CB -0.381 41.589 42.059 -0.148 0.000 1.088 94 L HN 0.405 nan 8.230 nan 0.000 0.479 95 N N -0.090 118.524 118.700 -0.142 0.000 2.708 95 N HA -0.165 4.580 4.740 0.009 0.000 0.249 95 N C 0.146 175.613 175.510 -0.072 0.000 1.097 95 N CA 0.466 53.457 53.050 -0.099 0.000 0.710 95 N CB -1.412 37.030 38.487 -0.076 0.000 1.032 95 N HN 0.285 nan 8.380 nan 0.000 0.551 96 V N -1.721 118.145 119.914 -0.080 0.000 2.644 96 V HA 0.109 4.234 4.120 0.009 0.000 0.305 96 V C -0.729 175.345 176.094 -0.032 0.000 1.053 96 V CA -0.522 61.751 62.300 -0.044 0.000 1.186 96 V CB 0.844 32.644 31.823 -0.039 0.000 0.895 96 V HN 0.077 nan 8.190 nan 0.000 0.490 97 P HA 0.247 nan 4.420 nan 0.000 0.255 97 P C -0.313 176.988 177.300 0.002 0.000 1.248 97 P CA 0.174 63.270 63.100 -0.007 0.000 0.807 97 P CB 0.372 32.073 31.700 0.003 0.000 1.150 98 L N 0.012 121.238 121.223 0.005 0.000 2.464 98 L HA 0.482 4.827 4.340 0.009 0.000 0.266 98 L C -1.213 175.664 176.870 0.011 0.000 0.965 98 L CA -0.975 53.871 54.840 0.010 0.000 0.833 98 L CB 2.227 44.309 42.059 0.039 0.000 1.296 98 L HN -0.290 nan 8.230 nan 0.000 0.405 99 I N 5.062 125.634 120.570 0.002 0.000 2.354 99 I HA 0.495 4.670 4.170 0.009 0.000 0.292 99 I C -0.777 175.342 176.117 0.003 0.000 0.989 99 I CA -0.895 60.417 61.300 0.021 0.000 1.188 99 I CB 1.868 39.881 38.000 0.023 0.000 1.342 99 I HN 0.217 nan 8.210 nan 0.000 0.457 100 V N 7.278 127.209 119.914 0.028 0.000 2.357 100 V HA 0.260 4.386 4.120 0.009 0.000 0.284 100 V C 0.034 176.152 176.094 0.040 0.000 1.018 100 V CA -0.718 61.587 62.300 0.009 0.000 0.841 100 V CB 1.710 33.536 31.823 0.005 0.000 0.991 100 V HN 0.384 nan 8.190 nan 0.000 0.437 101 V N 6.749 126.652 119.914 -0.019 0.000 2.389 101 V HA 0.285 4.410 4.120 0.009 0.000 0.264 101 V C -0.104 175.889 176.094 -0.168 0.000 1.049 101 V CA -0.260 61.966 62.300 -0.123 0.000 0.932 101 V CB 1.231 32.956 31.823 -0.164 0.000 1.011 101 V HN 0.631 nan 8.190 nan 0.000 0.475 102 L N 6.560 127.670 121.223 -0.189 0.000 2.283 102 L HA 0.790 5.135 4.340 0.009 0.000 0.281 102 L C 0.550 177.386 176.870 -0.058 0.000 1.033 102 L CA 0.426 55.249 54.840 -0.029 0.000 0.848 102 L CB 0.670 42.791 42.059 0.104 0.000 1.226 102 L HN 0.607 nan 8.230 nan 0.000 0.429 103 G N 2.635 111.444 108.800 0.016 0.000 2.557 103 G HA2 0.633 4.598 3.960 0.009 0.000 0.302 103 G HA3 0.633 4.598 3.960 0.009 0.000 0.302 103 G C -1.242 173.869 174.900 0.353 0.000 1.311 103 G CA -0.188 45.054 45.100 0.237 0.000 1.030 103 G HN 0.918 nan 8.290 nan 0.000 0.509 104 H N -2.452 116.739 119.070 0.201 0.000 2.967 104 H HA 0.449 5.009 4.556 0.006 0.000 0.318 104 H C -1.224 174.191 175.328 0.145 0.000 1.375 104 H CA -0.949 55.218 56.048 0.199 0.000 1.132 104 H CB 1.040 30.968 29.762 0.277 0.000 1.848 104 H HN 0.527 nan 8.280 nan 0.000 0.524 105 D N 0.365 120.792 120.400 0.045 0.000 2.329 105 D HA 0.237 4.882 4.640 0.009 0.000 0.246 105 D C 0.129 176.404 176.300 -0.041 0.000 1.111 105 D CA 0.216 54.200 54.000 -0.028 0.000 0.941 105 D CB 1.472 42.287 40.800 0.025 0.000 1.169 105 D HN 0.840 nan 8.370 nan 0.000 0.441 106 S N -0.236 115.439 115.700 -0.042 0.000 3.749 106 S HA -0.216 4.259 4.470 0.009 0.000 0.348 106 S C -0.206 174.384 174.600 -0.016 0.000 1.045 106 S CA 0.189 58.395 58.200 0.009 0.000 1.051 106 S CB -1.881 61.369 63.200 0.084 0.000 0.898 106 S HN 0.740 nan 8.310 nan 0.000 0.472 107 C N 1.808 120.990 119.300 -0.197 0.000 2.464 107 C HA 0.619 5.084 4.460 0.009 0.000 0.370 107 C C 2.163 177.128 174.990 -0.043 0.000 1.267 107 C CA 0.107 59.009 59.018 -0.194 0.000 1.781 107 C CB -0.612 26.925 27.740 -0.339 0.000 2.431 107 C HN 0.861 nan 8.230 nan 0.000 0.556 108 G N 3.866 112.685 108.800 0.031 0.000 2.470 108 G HA2 -0.059 3.907 3.960 0.009 0.000 0.220 108 G HA3 -0.059 3.907 3.960 0.009 0.000 0.220 108 G C 1.508 176.397 174.900 -0.019 0.000 1.121 108 G CA 0.992 46.100 45.100 0.014 0.000 0.766 108 G HN 0.983 nan 8.290 nan 0.000 0.553 109 A N 0.014 122.816 122.820 -0.031 0.000 1.903 109 A HA 0.240 4.565 4.320 0.009 0.000 0.213 109 A C 2.537 180.039 177.584 -0.137 0.000 1.185 109 A CA 1.345 53.339 52.037 -0.072 0.000 0.628 109 A CB -0.403 18.556 19.000 -0.069 0.000 0.830 109 A HN 0.189 nan 8.150 nan 0.000 0.446 110 V N 0.776 120.597 119.914 -0.155 0.000 2.343 110 V HA -0.272 3.853 4.120 0.009 0.000 0.247 110 V C 2.352 178.360 176.094 -0.143 0.000 1.051 110 V CA 2.343 64.534 62.300 -0.180 0.000 1.036 110 V CB -1.119 30.635 31.823 -0.116 0.000 0.654 110 V HN 0.694 nan 8.190 nan 0.000 0.451 111 N N 0.215 118.856 118.700 -0.098 0.000 2.069 111 N HA -0.167 4.578 4.740 0.009 0.000 0.191 111 N C 1.783 177.239 175.510 -0.090 0.000 1.031 111 N CA 1.590 54.591 53.050 -0.081 0.000 0.852 111 N CB -0.338 38.122 38.487 -0.046 0.000 1.018 111 N HN 0.439 nan 8.380 nan 0.000 0.423 112 A N -0.051 122.721 122.820 -0.080 0.000 1.972 112 A HA 0.055 4.380 4.320 0.009 0.000 0.219 112 A C 2.187 179.714 177.584 -0.095 0.000 1.169 112 A CA 1.685 53.678 52.037 -0.072 0.000 0.635 112 A CB -0.861 18.107 19.000 -0.053 0.000 0.810 112 A HN 0.425 nan 8.150 nan 0.000 0.446 113 A N -0.440 122.303 122.820 -0.129 0.000 1.929 113 A HA 0.114 4.439 4.320 0.009 0.000 0.216 113 A C 2.114 179.589 177.584 -0.182 0.000 1.176 113 A CA 1.104 53.050 52.037 -0.152 0.000 0.628 113 A CB -0.458 18.427 19.000 -0.192 0.000 0.816 113 A HN 0.445 nan 8.150 nan 0.000 0.444 114 L N -0.620 120.476 121.223 -0.211 0.000 2.017 114 L HA -0.227 4.118 4.340 0.009 0.000 0.208 114 L C 3.118 179.891 176.870 -0.162 0.000 1.073 114 L CA 1.260 55.952 54.840 -0.247 0.000 0.745 114 L CB -0.503 41.410 42.059 -0.243 0.000 0.894 114 L HN 0.439 nan 8.230 nan 0.000 0.432 115 A N -0.307 122.445 122.820 -0.114 0.000 1.933 115 A HA -0.176 4.149 4.320 0.009 0.000 0.218 115 A C 2.471 180.011 177.584 -0.073 0.000 1.175 115 A CA 1.733 53.722 52.037 -0.079 0.000 0.628 115 A CB -0.653 18.311 19.000 -0.060 0.000 0.814 115 A HN 0.445 nan 8.150 nan 0.000 0.444 116 A N -0.250 122.522 122.820 -0.080 0.000 1.898 116 A HA -0.026 4.299 4.320 0.009 0.000 0.216 116 A C 2.106 179.648 177.584 -0.069 0.000 1.181 116 A CA 1.499 53.495 52.037 -0.067 0.000 0.620 116 A CB -0.516 18.444 19.000 -0.067 0.000 0.819 116 A HN 0.468 nan 8.150 nan 0.000 0.442 117 I N 0.057 120.572 120.570 -0.092 0.000 2.353 117 I HA -0.194 3.981 4.170 0.009 0.000 0.248 117 I C 1.998 178.072 176.117 -0.072 0.000 1.119 117 I CA 0.935 62.183 61.300 -0.086 0.000 1.417 117 I CB -0.247 37.682 38.000 -0.118 0.000 1.078 117 I HN 0.288 nan 8.210 nan 0.000 0.421 118 N N 0.386 119.037 118.700 -0.081 0.000 2.250 118 N HA -0.105 4.640 4.740 0.009 0.000 0.181 118 N C 1.008 176.492 175.510 -0.042 0.000 1.017 118 N CA 1.245 54.259 53.050 -0.059 0.000 0.866 118 N CB -0.082 38.367 38.487 -0.064 0.000 0.985 118 N HN 0.370 nan 8.380 nan 0.000 0.429 119 D N -1.355 119.019 120.400 -0.044 0.000 2.473 119 D HA 0.160 4.805 4.640 0.009 0.000 0.230 119 D C 0.958 177.240 176.300 -0.030 0.000 1.097 119 D CA 0.499 54.479 54.000 -0.033 0.000 0.861 119 D CB 0.697 41.477 40.800 -0.032 0.000 1.114 119 D HN 0.227 nan 8.370 nan 0.000 0.500 120 G N 1.606 110.385 108.800 -0.035 0.000 2.147 120 G HA2 -0.256 3.709 3.960 0.009 0.000 0.244 120 G HA3 -0.256 3.709 3.960 0.009 0.000 0.244 120 G C 0.249 175.131 174.900 -0.030 0.000 1.005 120 G CA 0.454 45.535 45.100 -0.031 0.000 0.713 120 G HN 0.244 nan 8.290 nan 0.000 0.515 121 T N 0.819 115.352 114.554 -0.034 0.000 2.729 121 T HA 0.595 4.950 4.350 0.009 0.000 0.296 121 T C 0.218 174.898 174.700 -0.034 0.000 0.928 121 T CA 0.229 62.310 62.100 -0.031 0.000 1.045 121 T CB 1.204 70.053 68.868 -0.031 0.000 0.902 121 T HN 0.358 nan 8.240 nan 0.000 0.500 122 L N 5.524 126.729 121.223 -0.030 0.000 2.401 122 L HA 0.531 4.876 4.340 0.009 0.000 0.266 122 L C -1.937 174.918 176.870 -0.026 0.000 0.991 122 L CA -2.033 52.789 54.840 -0.031 0.000 0.818 122 L CB 2.069 44.109 42.059 -0.032 0.000 1.321 122 L HN 0.456 nan 8.230 nan 0.000 0.413 123 P HA 0.393 nan 4.420 nan 0.000 0.276 123 P C -0.238 177.047 177.300 -0.024 0.000 1.261 123 P CA -0.392 62.697 63.100 -0.018 0.000 0.800 123 P CB 0.705 32.399 31.700 -0.010 0.000 1.066 124 G N -1.858 106.929 108.800 -0.021 0.000 2.568 124 G HA2 0.540 4.505 3.960 0.009 0.000 0.293 124 G HA3 0.540 4.505 3.960 0.009 0.000 0.293 124 G C 0.252 175.126 174.900 -0.043 0.000 1.347 124 G CA -0.239 44.839 45.100 -0.036 0.000 1.039 124 G HN 0.797 nan 8.290 nan 0.000 0.523 125 G N -0.854 107.897 108.800 -0.081 0.000 2.594 125 G HA2 -0.326 3.639 3.960 0.009 0.000 0.297 125 G HA3 -0.326 3.639 3.960 0.009 0.000 0.297 125 G C 0.720 175.501 174.900 -0.198 0.000 1.273 125 G CA 1.037 46.062 45.100 -0.126 0.000 0.974 125 G HN 0.757 nan 8.290 nan 0.000 0.552 126 Y N 0.234 120.537 120.300 0.005 0.000 2.544 126 Y HA 0.166 4.720 4.550 0.007 0.000 0.286 126 Y C 2.898 178.802 175.900 0.007 0.000 1.141 126 Y CA 0.943 59.047 58.100 0.007 0.000 1.299 126 Y CB -0.060 38.406 38.460 0.010 0.000 1.030 126 Y HN 0.275 nan 8.280 nan 0.000 0.543 127 V N 0.087 120.068 119.914 0.111 0.000 2.427 127 V HA -0.303 3.822 4.120 0.009 0.000 0.248 127 V C 2.467 178.580 176.094 0.032 0.000 1.051 127 V CA 1.953 64.293 62.300 0.066 0.000 1.048 127 V CB -0.581 31.267 31.823 0.042 0.000 0.666 127 V HN 0.327 nan 8.190 nan 0.000 0.456 128 R N 0.640 121.143 120.500 0.004 0.000 2.103 128 R HA -0.252 4.093 4.340 0.009 0.000 0.242 128 R C 1.895 178.195 176.300 -0.000 0.000 1.142 128 R CA 2.449 58.540 56.100 -0.015 0.000 0.960 128 R CB -0.409 29.864 30.300 -0.044 0.000 0.858 128 R HN 0.546 nan 8.270 nan 0.000 0.439 129 D N -0.366 120.049 120.400 0.024 0.000 2.144 129 D HA -0.130 4.515 4.640 0.009 0.000 0.199 129 D C 1.865 178.201 176.300 0.060 0.000 0.984 129 D CA 1.195 55.228 54.000 0.055 0.000 0.834 129 D CB -0.017 40.855 40.800 0.120 0.000 0.955 129 D HN 0.084 nan 8.370 nan 0.000 0.465 130 V N 0.260 120.210 119.914 0.060 0.000 2.261 130 V HA -0.209 3.916 4.120 0.009 0.000 0.246 130 V C 2.510 178.608 176.094 0.006 0.000 1.047 130 V CA 1.115 63.442 62.300 0.044 0.000 1.015 130 V CB -0.508 31.340 31.823 0.042 0.000 0.642 130 V HN 0.103 nan 8.190 nan 0.000 0.446 131 V N -0.112 119.795 119.914 -0.012 0.000 2.287 131 V HA -0.300 3.826 4.120 0.009 0.000 0.248 131 V C 2.414 178.483 176.094 -0.042 0.000 1.053 131 V CA 2.185 64.459 62.300 -0.044 0.000 1.027 131 V CB -0.766 31.031 31.823 -0.044 0.000 0.646 131 V HN 0.615 nan 8.190 nan 0.000 0.447 132 E N -0.252 119.938 120.200 -0.017 0.000 2.171 132 E HA -0.259 4.096 4.350 0.009 0.000 0.197 132 E C 2.420 179.023 176.600 0.004 0.000 0.997 132 E CA 1.330 57.725 56.400 -0.008 0.000 0.810 132 E CB -0.172 29.531 29.700 0.004 0.000 0.738 132 E HN 0.544 nan 8.360 nan 0.000 0.467 133 R N -0.194 120.317 120.500 0.018 0.000 2.153 133 R HA -0.013 4.332 4.340 0.009 0.000 0.218 133 R C 2.133 178.459 176.300 0.044 0.000 1.072 133 R CA 0.521 56.652 56.100 0.052 0.000 0.990 133 R CB 0.267 30.619 30.300 0.086 0.000 0.889 133 R HN 0.034 nan 8.270 nan 0.000 0.452 134 V N 0.356 120.237 119.914 -0.055 0.000 2.878 134 V HA -0.019 4.106 4.120 0.009 0.000 0.250 134 V C 2.260 178.264 176.094 -0.151 0.000 1.075 134 V CA 1.361 63.522 62.300 -0.232 0.000 1.096 134 V CB -0.143 31.439 31.823 -0.402 0.000 0.724 134 V HN 0.304 nan 8.190 nan 0.000 0.467 135 A N 1.119 123.886 122.820 -0.087 0.000 1.917 135 A HA -0.152 4.173 4.320 0.009 0.000 0.219 135 A C 0.504 178.073 177.584 -0.024 0.000 1.182 135 A CA 2.211 54.206 52.037 -0.070 0.000 0.633 135 A CB -1.841 17.128 19.000 -0.052 0.000 0.819 135 A HN 0.537 nan 8.150 nan 0.000 0.448 136 P HA -0.064 nan 4.420 nan 0.000 0.218 136 P C 1.603 178.958 177.300 0.092 0.000 1.149 136 P CA 1.577 64.708 63.100 0.053 0.000 0.817 136 P CB -0.104 31.636 31.700 0.067 0.000 0.785 137 S N -0.542 115.229 115.700 0.118 0.000 2.370 137 S HA -0.124 4.351 4.470 0.009 0.000 0.226 137 S C 1.989 176.712 174.600 0.204 0.000 1.033 137 S CA 1.374 59.689 58.200 0.192 0.000 1.011 137 S CB -1.326 62.043 63.200 0.282 0.000 0.852 137 S HN -0.003 nan 8.310 nan 0.000 0.457 138 V N 1.940 121.907 119.914 0.088 0.000 2.427 138 V HA -0.096 4.029 4.120 0.009 0.000 0.248 138 V C 2.160 178.314 176.094 0.101 0.000 1.051 138 V CA 1.324 63.628 62.300 0.007 0.000 1.048 138 V CB -0.716 30.925 31.823 -0.302 0.000 0.666 138 V HN 0.401 nan 8.190 nan 0.000 0.456 139 L N -0.820 120.438 121.223 0.060 0.000 2.027 139 L HA -0.164 4.181 4.340 0.009 0.000 0.206 139 L C 2.410 179.348 176.870 0.114 0.000 1.074 139 L CA 1.508 56.389 54.840 0.069 0.000 0.745 139 L CB -0.505 41.576 42.059 0.037 0.000 0.898 139 L HN 0.285 nan 8.230 nan 0.000 0.433 140 L N -0.552 120.746 121.223 0.124 0.000 2.046 140 L HA -0.128 4.218 4.340 0.009 0.000 0.208 140 L C 2.652 179.593 176.870 0.118 0.000 1.077 140 L CA 1.411 56.319 54.840 0.112 0.000 0.747 140 L CB -1.068 41.059 42.059 0.113 0.000 0.896 140 L HN 0.321 nan 8.230 nan 0.000 0.432 141 G N -0.734 108.176 108.800 0.184 0.000 2.408 141 G HA2 -0.244 3.721 3.960 0.009 0.000 0.217 141 G HA3 -0.244 3.721 3.960 0.009 0.000 0.217 141 G C 1.767 176.734 174.900 0.111 0.000 1.150 141 G CA 0.348 45.507 45.100 0.099 0.000 0.776 141 G HN 0.212 nan 8.290 nan 0.000 0.542 142 R N 0.123 120.829 120.500 0.344 0.000 2.075 142 R HA 0.023 4.368 4.340 0.009 0.000 0.232 142 R C 2.602 178.973 176.300 0.119 0.000 1.126 142 R CA 1.104 57.371 56.100 0.279 0.000 0.963 142 R CB -0.256 30.202 30.300 0.263 0.000 0.858 142 R HN 0.294 nan 8.270 nan 0.000 0.435 143 R N 0.419 120.975 120.500 0.092 0.000 2.127 143 R HA -0.134 4.211 4.340 0.009 0.000 0.238 143 R C 0.210 176.525 176.300 0.026 0.000 1.134 143 R CA 1.960 58.090 56.100 0.051 0.000 0.975 143 R CB 0.029 30.356 30.300 0.045 0.000 0.865 143 R HN 0.200 nan 8.270 nan 0.000 0.447 144 D N -1.176 119.231 120.400 0.013 0.000 2.325 144 D HA 0.152 4.797 4.640 0.009 0.000 0.225 144 D C 0.713 176.990 176.300 -0.038 0.000 1.096 144 D CA 0.797 54.785 54.000 -0.020 0.000 0.844 144 D CB 0.738 41.513 40.800 -0.042 0.000 0.925 144 D HN 0.455 nan 8.370 nan 0.000 0.513 145 G N 0.829 109.618 108.800 -0.020 0.000 2.143 145 G HA2 -0.291 3.674 3.960 0.009 0.000 0.248 145 G HA3 -0.291 3.674 3.960 0.009 0.000 0.248 145 G C 0.238 175.094 174.900 -0.073 0.000 0.991 145 G CA -0.251 44.834 45.100 -0.025 0.000 0.689 145 G HN 0.357 nan 8.290 nan 0.000 0.522 146 L N 0.680 121.808 121.223 -0.158 0.000 2.426 146 L HA 0.448 4.793 4.340 0.009 0.000 0.271 146 L C 1.596 178.305 176.870 -0.268 0.000 1.169 146 L CA 0.665 55.285 54.840 -0.367 0.000 0.836 146 L CB 1.288 42.882 42.059 -0.774 0.000 1.112 146 L HN 0.443 nan 8.230 nan 0.000 0.465 147 S N 0.926 116.515 115.700 -0.185 0.000 2.648 147 S HA 0.187 4.662 4.470 0.009 0.000 0.270 147 S C 0.628 175.311 174.600 0.138 0.000 1.082 147 S CA -0.632 57.616 58.200 0.081 0.000 1.116 147 S CB 0.397 63.628 63.200 0.051 0.000 1.040 147 S HN 0.549 nan 8.310 nan 0.000 0.572 148 R N 1.011 121.510 120.500 -0.002 0.000 2.410 148 R HA 0.511 4.856 4.340 0.009 0.000 0.288 148 R C 0.925 177.306 176.300 0.136 0.000 1.051 148 R CA -0.096 56.033 56.100 0.047 0.000 1.021 148 R CB 1.195 31.488 30.300 -0.012 0.000 1.032 148 R HN 0.059 nan 8.270 nan 0.000 0.481 149 V N 2.400 122.413 119.914 0.164 0.000 2.427 149 V HA -0.254 3.871 4.120 0.009 0.000 0.248 149 V C 1.947 178.127 176.094 0.143 0.000 1.051 149 V CA 2.147 64.570 62.300 0.204 0.000 1.048 149 V CB -0.596 31.289 31.823 0.103 0.000 0.666 149 V HN 0.889 nan 8.190 nan 0.000 0.456 150 D N 0.420 120.862 120.400 0.069 0.000 2.182 150 D HA -0.258 4.387 4.640 0.009 0.000 0.201 150 D C 1.743 178.057 176.300 0.023 0.000 0.986 150 D CA 1.469 55.492 54.000 0.039 0.000 0.847 150 D CB -0.243 40.568 40.800 0.018 0.000 0.942 150 D HN 0.575 nan 8.370 nan 0.000 0.467 151 E N -0.478 119.704 120.200 -0.030 0.000 2.072 151 E HA -0.078 4.277 4.350 0.009 0.000 0.190 151 E C 1.996 178.509 176.600 -0.145 0.000 0.982 151 E CA 0.668 56.985 56.400 -0.137 0.000 0.803 151 E CB -0.214 29.315 29.700 -0.286 0.000 0.755 151 E HN 0.278 nan 8.360 nan 0.000 0.453 152 F N 1.500 121.461 119.950 0.019 0.000 2.113 152 F HA -0.119 4.412 4.527 0.008 0.000 0.297 152 F C 2.273 178.113 175.800 0.067 0.000 1.103 152 F CA 1.108 59.127 58.000 0.030 0.000 1.248 152 F CB -0.403 38.598 39.000 0.001 0.000 0.999 152 F HN -0.042 nan 8.300 nan 0.000 0.475 153 E N 0.043 120.378 120.200 0.225 0.000 2.108 153 E HA -0.331 4.024 4.350 0.009 0.000 0.203 153 E C 2.166 178.879 176.600 0.188 0.000 1.022 153 E CA 2.136 58.639 56.400 0.172 0.000 0.823 153 E CB -0.264 29.488 29.700 0.087 0.000 0.744 153 E HN 0.534 nan 8.360 nan 0.000 0.456 154 Q N -0.420 119.454 119.800 0.124 0.000 2.079 154 Q HA -0.149 4.196 4.340 0.009 0.000 0.200 154 Q C 2.259 178.336 176.000 0.130 0.000 0.974 154 Q CA 1.067 56.931 55.803 0.102 0.000 0.840 154 Q CB -0.081 28.683 28.738 0.044 0.000 0.898 154 Q HN -0.010 nan 8.270 nan 0.000 0.430 155 R N 0.209 120.782 120.500 0.121 0.000 2.105 155 R HA -0.194 4.151 4.340 0.009 0.000 0.239 155 R C 1.936 178.396 176.300 0.266 0.000 1.135 155 R CA 1.747 57.937 56.100 0.151 0.000 0.967 155 R CB -0.494 29.870 30.300 0.108 0.000 0.861 155 R HN 0.347 nan 8.270 nan 0.000 0.442 156 H N -0.715 118.462 119.070 0.178 0.000 2.395 156 H HA 0.042 4.603 4.556 0.008 0.000 0.299 156 H C 1.695 177.183 175.328 0.266 0.000 1.070 156 H CA 1.681 57.842 56.048 0.187 0.000 1.356 156 H CB -0.105 29.730 29.762 0.123 0.000 1.401 156 H HN 0.044 nan 8.280 nan 0.000 0.524 157 V N 0.333 120.341 119.914 0.157 0.000 2.295 157 V HA -0.281 3.844 4.120 0.009 0.000 0.246 157 V C 2.370 178.476 176.094 0.020 0.000 1.049 157 V CA 2.346 64.659 62.300 0.022 0.000 1.024 157 V CB -0.767 31.064 31.823 0.013 0.000 0.648 157 V HN 0.626 nan 8.190 nan 0.000 0.447 158 H N 0.344 119.421 119.070 0.012 0.000 2.319 158 H HA -0.180 4.381 4.556 0.008 0.000 0.299 158 H C 2.271 177.611 175.328 0.020 0.000 1.092 158 H CA 2.127 58.180 56.048 0.008 0.000 1.302 158 H CB 0.028 29.798 29.762 0.014 0.000 1.373 158 H HN 0.340 nan 8.280 nan 0.000 0.497 159 E N -0.184 120.046 120.200 0.050 0.000 2.110 159 E HA -0.127 4.228 4.350 0.009 0.000 0.193 159 E C 2.343 178.922 176.600 -0.035 0.000 0.988 159 E CA 1.545 57.954 56.400 0.015 0.000 0.804 159 E CB -0.501 29.302 29.700 0.172 0.000 0.745 159 E HN 0.587 nan 8.360 nan 0.000 0.458 160 T N 1.345 115.879 114.554 -0.033 0.000 2.708 160 T HA -0.109 4.246 4.350 0.009 0.000 0.266 160 T C 2.204 176.905 174.700 0.002 0.000 1.037 160 T CA 1.369 63.480 62.100 0.018 0.000 1.146 160 T CB -0.365 68.514 68.868 0.019 0.000 0.865 160 T HN -0.031 nan 8.240 nan 0.000 0.435 161 V N 1.916 121.787 119.914 -0.073 0.000 2.282 161 V HA -0.258 3.867 4.120 0.009 0.000 0.249 161 V C 2.906 178.928 176.094 -0.119 0.000 1.057 161 V CA 1.954 64.198 62.300 -0.094 0.000 1.032 161 V CB -1.295 30.447 31.823 -0.136 0.000 0.645 161 V HN 0.564 nan 8.190 nan 0.000 0.447 162 A N -0.197 122.498 122.820 -0.208 0.000 1.902 162 A HA -0.181 4.145 4.320 0.009 0.000 0.217 162 A C 2.160 179.704 177.584 -0.067 0.000 1.181 162 A CA 2.052 53.987 52.037 -0.170 0.000 0.623 162 A CB -0.585 18.270 19.000 -0.242 0.000 0.818 162 A HN 0.536 nan 8.150 nan 0.000 0.443 163 I N -0.297 120.253 120.570 -0.032 0.000 2.163 163 I HA -0.294 3.881 4.170 0.009 0.000 0.243 163 I C 2.398 178.518 176.117 0.006 0.000 1.085 163 I CA 1.253 62.558 61.300 0.009 0.000 1.347 163 I CB -0.438 37.591 38.000 0.048 0.000 1.044 163 I HN 0.289 nan 8.210 nan 0.000 0.408 164 L N -0.496 120.731 121.223 0.007 0.000 2.017 164 L HA -0.239 4.106 4.340 0.009 0.000 0.208 164 L C 2.751 179.611 176.870 -0.017 0.000 1.073 164 L CA 1.169 56.008 54.840 -0.003 0.000 0.745 164 L CB -0.529 41.535 42.059 0.008 0.000 0.894 164 L HN 0.278 nan 8.230 nan 0.000 0.432 165 M N -0.401 119.184 119.600 -0.026 0.000 2.080 165 M HA -0.207 4.278 4.480 0.009 0.000 0.260 165 M C 2.528 178.815 176.300 -0.021 0.000 1.068 165 M CA 2.196 57.479 55.300 -0.028 0.000 1.109 165 M CB -1.257 31.320 32.600 -0.040 0.000 1.342 165 M HN 0.335 nan 8.290 nan 0.000 0.405 166 A N -0.523 122.286 122.820 -0.018 0.000 1.968 166 A HA -0.089 4.237 4.320 0.009 0.000 0.217 166 A C 2.280 179.860 177.584 -0.006 0.000 1.169 166 A CA 1.034 53.066 52.037 -0.010 0.000 0.638 166 A CB -0.322 18.675 19.000 -0.005 0.000 0.812 166 A HN 0.408 nan 8.150 nan 0.000 0.446 167 R N -0.840 119.657 120.500 -0.006 0.000 2.223 167 R HA 0.107 4.452 4.340 0.009 0.000 0.198 167 R C 0.220 176.514 176.300 -0.010 0.000 0.984 167 R CA 0.667 56.764 56.100 -0.004 0.000 1.018 167 R CB -0.007 30.292 30.300 -0.001 0.000 0.945 167 R HN 0.369 nan 8.270 nan 0.000 0.479 168 S N 0.741 116.432 115.700 -0.015 0.000 2.594 168 S HA 0.134 4.609 4.470 0.009 0.000 0.322 168 S C 0.914 175.501 174.600 -0.021 0.000 1.085 168 S CA -0.578 57.609 58.200 -0.020 0.000 1.116 168 S CB 1.187 64.371 63.200 -0.027 0.000 0.979 168 S HN 0.268 nan 8.310 nan 0.000 0.465 169 S N 4.536 120.224 115.700 -0.020 0.000 2.406 169 S HA 0.007 4.482 4.470 0.009 0.000 0.228 169 S C 2.119 176.704 174.600 -0.025 0.000 1.020 169 S CA 0.639 58.827 58.200 -0.020 0.000 0.965 169 S CB -0.572 62.617 63.200 -0.017 0.000 0.798 169 S HN 0.867 nan 8.310 nan 0.000 0.488 170 A N 2.217 125.019 122.820 -0.029 0.000 1.917 170 A HA -0.036 4.289 4.320 0.009 0.000 0.219 170 A C 2.181 179.742 177.584 -0.038 0.000 1.182 170 A CA 1.747 53.762 52.037 -0.038 0.000 0.633 170 A CB -0.847 18.125 19.000 -0.045 0.000 0.819 170 A HN 0.591 nan 8.150 nan 0.000 0.448 171 I N 0.085 120.634 120.570 -0.035 0.000 2.193 171 I HA -0.207 3.968 4.170 0.009 0.000 0.240 171 I C 2.950 179.051 176.117 -0.027 0.000 1.084 171 I CA 1.476 62.757 61.300 -0.032 0.000 1.365 171 I CB -0.310 37.672 38.000 -0.030 0.000 1.064 171 I HN 0.509 nan 8.210 nan 0.000 0.410 172 S N 0.527 116.212 115.700 -0.024 0.000 2.382 172 S HA -0.214 4.261 4.470 0.009 0.000 0.228 172 S C 1.768 176.356 174.600 -0.020 0.000 1.027 172 S CA 1.334 59.521 58.200 -0.021 0.000 0.991 172 S CB -0.572 62.617 63.200 -0.019 0.000 0.823 172 S HN 0.481 nan 8.310 nan 0.000 0.469 173 E N 1.061 121.249 120.200 -0.021 0.000 2.106 173 E HA -0.033 4.322 4.350 0.009 0.000 0.192 173 E C 2.478 179.066 176.600 -0.020 0.000 0.984 173 E CA 0.861 57.249 56.400 -0.020 0.000 0.806 173 E CB -0.123 29.565 29.700 -0.021 0.000 0.750 173 E HN 0.537 nan 8.360 nan 0.000 0.458 174 R N 0.363 120.849 120.500 -0.024 0.000 2.090 174 R HA -0.019 4.326 4.340 0.009 0.000 0.228 174 R C 2.308 178.598 176.300 -0.018 0.000 1.110 174 R CA 0.798 56.883 56.100 -0.024 0.000 0.973 174 R CB -0.118 30.163 30.300 -0.031 0.000 0.869 174 R HN 0.166 nan 8.270 nan 0.000 0.440 175 I N 0.378 120.938 120.570 -0.017 0.000 2.315 175 I HA -0.243 3.932 4.170 0.009 0.000 0.248 175 I C 2.442 178.555 176.117 -0.008 0.000 1.117 175 I CA 1.085 62.378 61.300 -0.011 0.000 1.404 175 I CB -0.252 37.741 38.000 -0.013 0.000 1.071 175 I HN 0.203 nan 8.210 nan 0.000 0.419 176 A N 0.633 123.447 122.820 -0.011 0.000 1.898 176 A HA -0.090 4.235 4.320 0.009 0.000 0.216 176 A C 2.389 179.969 177.584 -0.007 0.000 1.181 176 A CA 1.760 53.791 52.037 -0.009 0.000 0.620 176 A CB -1.255 17.739 19.000 -0.011 0.000 0.819 176 A HN 0.446 nan 8.150 nan 0.000 0.442 177 G N -2.048 106.746 108.800 -0.010 0.000 2.572 177 G HA2 0.309 4.274 3.960 0.009 0.000 0.216 177 G HA3 0.309 4.274 3.960 0.009 0.000 0.216 177 G C 1.219 176.115 174.900 -0.007 0.000 1.133 177 G CA 0.805 45.899 45.100 -0.009 0.000 0.791 177 G HN 1.704 nan 8.290 nan 0.000 0.538 178 G N -0.463 108.334 108.800 -0.005 0.000 2.176 178 G HA2 -0.273 3.692 3.960 0.009 0.000 0.232 178 G HA3 -0.273 3.692 3.960 0.009 0.000 0.232 178 G C 1.407 176.305 174.900 -0.002 0.000 0.986 178 G CA 1.021 46.120 45.100 -0.000 0.000 0.643 178 G HN 1.255 nan 8.290 nan 0.000 0.522 179 S N -1.281 114.415 115.700 -0.008 0.000 2.501 179 S HA 0.596 5.071 4.470 0.009 0.000 0.220 179 S C 0.601 175.194 174.600 -0.011 0.000 0.997 179 S CA 0.984 59.177 58.200 -0.010 0.000 0.919 179 S CB 0.608 63.797 63.200 -0.018 0.000 0.778 179 S HN 1.228 nan 8.310 nan 0.000 0.523 180 L N 0.915 122.132 121.223 -0.011 0.000 2.370 180 L HA 0.869 5.214 4.340 0.009 0.000 0.266 180 L C -0.941 175.926 176.870 -0.006 0.000 1.002 180 L CA -0.812 54.021 54.840 -0.012 0.000 0.818 180 L CB 1.758 43.805 42.059 -0.020 0.000 1.325 180 L HN 0.160 nan 8.230 nan 0.000 0.418 181 A N 4.433 127.249 122.820 -0.007 0.000 2.498 181 A HA 0.779 5.104 4.320 0.009 0.000 0.298 181 A C -1.557 176.013 177.584 -0.024 0.000 1.075 181 A CA -0.487 51.545 52.037 -0.008 0.000 0.714 181 A CB 1.342 20.333 19.000 -0.016 0.000 1.299 181 A HN 0.810 nan 8.150 nan 0.000 0.407 182 I N 1.694 122.250 120.570 -0.024 0.000 2.433 182 I HA 0.659 4.834 4.170 0.009 0.000 0.292 182 I C -1.433 174.642 176.117 -0.070 0.000 1.001 182 I CA -0.778 60.498 61.300 -0.041 0.000 1.119 182 I CB 1.593 39.576 38.000 -0.029 0.000 1.289 182 I HN 0.393 nan 8.210 nan 0.000 0.438 183 V N 6.688 126.521 119.914 -0.135 0.000 2.495 183 V HA 0.717 4.842 4.120 0.009 0.000 0.298 183 V C 0.291 176.287 176.094 -0.163 0.000 1.031 183 V CA -0.363 61.789 62.300 -0.247 0.000 0.871 183 V CB 1.766 33.238 31.823 -0.585 0.000 0.988 183 V HN 0.864 nan 8.190 nan 0.000 0.432 184 G N 4.104 112.830 108.800 -0.123 0.000 2.417 184 G HA2 0.626 4.591 3.960 0.009 0.000 0.320 184 G HA3 0.626 4.591 3.960 0.009 0.000 0.320 184 G C -1.312 173.567 174.900 -0.035 0.000 1.204 184 G CA -0.323 44.734 45.100 -0.071 0.000 0.923 184 G HN 0.582 nan 8.290 nan 0.000 0.466 185 V N 1.521 121.444 119.914 0.015 0.000 2.789 185 V HA 0.686 4.811 4.120 0.009 0.000 0.311 185 V C 0.018 176.192 176.094 0.133 0.000 1.073 185 V CA -0.813 61.558 62.300 0.117 0.000 0.921 185 V CB 2.494 34.472 31.823 0.259 0.000 1.009 185 V HN 1.006 nan 8.190 nan 0.000 0.426 186 T N 0.958 115.605 114.554 0.155 0.000 2.770 186 T HA 0.570 4.925 4.350 0.009 0.000 0.283 186 T C -0.879 173.945 174.700 0.208 0.000 0.988 186 T CA -0.501 61.703 62.100 0.173 0.000 0.957 186 T CB 0.869 69.811 68.868 0.124 0.000 0.930 186 T HN 0.510 nan 8.240 nan 0.000 0.443 187 Y N 2.994 123.371 120.300 0.128 0.000 2.335 187 Y HA 0.343 4.896 4.550 0.006 0.000 0.331 187 Y C 0.229 176.200 175.900 0.118 0.000 1.094 187 Y CA -0.555 57.602 58.100 0.094 0.000 1.253 187 Y CB 0.885 39.379 38.460 0.058 0.000 1.203 187 Y HN 0.698 nan 8.280 nan 0.000 0.508 188 Q N 6.651 126.098 119.800 -0.590 0.000 2.340 188 Q HA 0.262 4.607 4.340 0.009 0.000 0.259 188 Q C 0.723 176.306 176.000 -0.695 0.000 0.964 188 Q CA -0.358 55.180 55.803 -0.442 0.000 0.900 188 Q CB 1.417 30.017 28.738 -0.230 0.000 1.228 188 Q HN 0.906 nan 8.270 nan 0.000 0.449 189 L N 1.709 122.734 121.223 -0.329 0.000 2.191 189 L HA -0.218 4.127 4.340 0.009 0.000 0.212 189 L C 1.305 178.119 176.870 -0.094 0.000 1.103 189 L CA 0.966 55.731 54.840 -0.124 0.000 0.769 189 L CB -0.140 41.966 42.059 0.078 0.000 0.908 189 L HN 0.729 nan 8.230 nan 0.000 0.438 190 D N 0.337 120.670 120.400 -0.113 0.000 2.120 190 D HA -0.139 4.506 4.640 0.009 0.000 0.202 190 D C 1.314 177.559 176.300 -0.090 0.000 0.972 190 D CA 1.759 55.715 54.000 -0.074 0.000 0.837 190 D CB 0.116 40.882 40.800 -0.057 0.000 0.989 190 D HN 0.545 nan 8.370 nan 0.000 0.469 191 D N -1.979 118.345 120.400 -0.128 0.000 2.449 191 D HA 0.162 4.807 4.640 0.009 0.000 0.210 191 D C 1.481 177.698 176.300 -0.139 0.000 1.094 191 D CA 0.779 54.706 54.000 -0.120 0.000 0.846 191 D CB 0.276 41.021 40.800 -0.092 0.000 1.003 191 D HN 0.195 nan 8.370 nan 0.000 0.504 192 G N 0.619 109.308 108.800 -0.186 0.000 2.179 192 G HA2 -0.327 3.638 3.960 0.009 0.000 0.260 192 G HA3 -0.327 3.638 3.960 0.009 0.000 0.260 192 G C 0.164 175.112 174.900 0.079 0.000 0.977 192 G CA -0.152 44.947 45.100 -0.001 0.000 0.641 192 G HN 0.383 nan 8.290 nan 0.000 0.533 193 R N 0.667 121.125 120.500 -0.071 0.000 2.449 193 R HA 0.478 4.823 4.340 0.009 0.000 0.296 193 R C 0.622 176.946 176.300 0.041 0.000 1.047 193 R CA 0.560 56.667 56.100 0.011 0.000 1.018 193 R CB 0.751 31.047 30.300 -0.006 0.000 0.962 193 R HN 0.502 nan 8.270 nan 0.000 0.428 194 A N 4.003 126.901 122.820 0.129 0.000 2.279 194 A HA 0.326 4.651 4.320 0.009 0.000 0.306 194 A C -0.160 177.574 177.584 0.250 0.000 1.300 194 A CA -0.571 51.585 52.037 0.198 0.000 0.925 194 A CB 0.708 19.764 19.000 0.092 0.000 1.152 194 A HN 0.467 nan 8.150 nan 0.000 0.544 195 V N 4.456 124.500 119.914 0.217 0.000 2.370 195 V HA 0.213 4.338 4.120 0.009 0.000 0.283 195 V C 0.056 176.273 176.094 0.206 0.000 1.023 195 V CA -0.576 61.839 62.300 0.191 0.000 0.857 195 V CB 1.194 33.086 31.823 0.114 0.000 0.985 195 V HN 0.837 nan 8.190 nan 0.000 0.443 196 L N 6.992 128.358 121.223 0.238 0.000 2.462 196 L HA 0.315 4.660 4.340 0.009 0.000 0.272 196 L C 1.172 178.099 176.870 0.096 0.000 1.166 196 L CA 0.976 55.909 54.840 0.154 0.000 0.880 196 L CB 0.142 42.306 42.059 0.176 0.000 1.142 196 L HN 0.553 nan 8.230 nan 0.000 0.473 197 R N 2.155 122.690 120.500 0.059 0.000 2.412 197 R HA 0.337 4.682 4.340 0.009 0.000 0.212 197 R C -0.466 175.860 176.300 0.044 0.000 0.878 197 R CA -0.104 56.028 56.100 0.053 0.000 1.022 197 R CB 0.457 30.790 30.300 0.054 0.000 1.265 197 R HN 0.655 nan 8.270 nan 0.000 0.620 198 D N 0.107 120.526 120.400 0.032 0.000 2.654 198 D HA 0.258 4.903 4.640 0.009 0.000 0.231 198 D C -1.591 174.727 176.300 0.031 0.000 1.239 198 D CA -0.430 53.582 54.000 0.019 0.000 0.790 198 D CB 1.536 42.358 40.800 0.036 0.000 1.480 198 D HN 0.182 nan 8.370 nan 0.000 0.442 199 H N -0.378 118.638 119.070 -0.091 0.000 3.068 199 H HA 0.631 5.192 4.556 0.008 0.000 0.342 199 H C -1.466 173.813 175.328 -0.081 0.000 1.284 199 H CA -0.812 55.160 56.048 -0.128 0.000 1.181 199 H CB 0.461 30.101 29.762 -0.204 0.000 1.898 199 H HN 0.190 nan 8.280 nan 0.000 0.540 200 I N 2.281 122.822 120.570 -0.048 0.000 2.404 200 I HA 0.668 4.843 4.170 0.009 0.000 0.293 200 I C 0.556 176.719 176.117 0.076 0.000 0.992 200 I CA 0.116 61.385 61.300 -0.052 0.000 1.149 200 I CB 1.486 39.454 38.000 -0.053 0.000 1.315 200 I HN 1.192 nan 8.210 nan 0.000 0.446 201 G N 4.382 113.239 108.800 0.095 0.000 2.662 201 G HA2 -0.213 3.752 3.960 0.009 0.000 0.686 201 G HA3 -0.213 3.752 3.960 0.009 0.000 0.686 201 G C -0.962 174.034 174.900 0.161 0.000 1.271 201 G CA -0.961 44.199 45.100 0.100 0.000 0.816 201 G HN 0.785 nan 8.290 nan 0.000 0.608 202 N N -0.260 118.485 118.700 0.074 0.000 2.442 202 N HA 0.451 5.196 4.740 0.009 0.000 0.265 202 N C 1.202 176.695 175.510 -0.028 0.000 1.138 202 N CA 0.073 53.146 53.050 0.039 0.000 0.956 202 N CB 0.295 38.803 38.487 0.035 0.000 1.067 202 N HN 1.065 nan 8.380 nan 0.000 0.474 203 I N 0.939 121.428 120.570 -0.133 0.000 3.762 203 I HA 0.572 4.748 4.170 0.009 0.000 0.333 203 I C 0.833 176.964 176.117 0.023 0.000 1.566 203 I CA -0.518 60.719 61.300 -0.105 0.000 1.129 203 I CB -0.151 37.642 38.000 -0.346 0.000 1.218 203 I HN 0.549 nan 8.210 nan 0.000 0.456 204 G N 0.000 108.809 108.800 0.015 0.000 5.446 204 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 204 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 204 G CA 0.000 45.125 45.100 0.042 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925