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 1szo_1_F DATA FIRST_RESID 5 DATA SEQUENCE ATPFQEYSQK YENIRLERDG GVLLVTVHTE GKSLVWTSTA HDELAYCFHD DATA SEQUENCE IACDRENKVV ILTGTGPSFC NEIDFTSFNL GTPHDWDEII FEGQRLLNNL DATA SEQUENCE LSIEVPVIAA VNGPVTNAPE IPVMSDIVLA AESATFQDGP HFPSGIVPGD DATA SEQUENCE GAHVVWPHVL GSNRGRYFLL TGQELDARTA LDYGAVNEVL SEQELLPRAW DATA SEQUENCE ELARGIAEKP LLARRYARKV LTRQLRRVME ADLSLGLAHE ALAAIDLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.652 177.584 0.113 0.000 1.274 5 A CA 0.000 52.085 52.037 0.081 0.000 0.836 5 A CB 0.000 19.037 19.000 0.062 0.000 0.831 6 T N 4.696 119.333 114.554 0.138 0.000 2.817 6 T HA 0.465 4.814 4.350 -0.002 0.000 0.295 6 T C -2.067 172.825 174.700 0.320 0.000 0.958 6 T CA 0.089 62.311 62.100 0.202 0.000 1.157 6 T CB 0.138 69.141 68.868 0.225 0.000 0.898 6 T HN 0.542 nan 8.240 nan 0.000 0.536 7 P HA 0.196 nan 4.420 nan 0.000 0.279 7 P C 0.736 178.117 177.300 0.136 0.000 1.252 7 P CA -0.798 62.437 63.100 0.224 0.000 0.811 7 P CB 0.760 32.533 31.700 0.123 0.000 1.035 8 F N 1.671 121.531 119.950 -0.150 0.000 2.154 8 F HA -0.262 4.264 4.527 -0.002 0.000 0.301 8 F C 2.292 177.805 175.800 -0.478 0.000 1.087 8 F CA 2.054 59.665 58.000 -0.648 0.000 1.274 8 F CB -0.458 38.345 39.000 -0.328 0.000 1.009 8 F HN 0.297 nan 8.300 nan 0.000 0.485 9 Q N 0.218 119.907 119.800 -0.185 0.000 2.226 9 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 9 Q C 1.921 177.771 176.000 -0.250 0.000 0.975 9 Q CA 1.914 57.593 55.803 -0.207 0.000 0.866 9 Q CB -0.940 27.779 28.738 -0.032 0.000 0.915 9 Q HN 0.659 nan 8.270 nan 0.000 0.440 10 E N 0.521 120.609 120.200 -0.185 0.000 2.060 10 E HA -0.124 4.225 4.350 -0.002 0.000 0.189 10 E C 1.819 178.334 176.600 -0.143 0.000 0.974 10 E CA 0.972 57.301 56.400 -0.118 0.000 0.808 10 E CB -0.050 29.645 29.700 -0.007 0.000 0.768 10 E HN 0.587 nan 8.360 nan 0.000 0.453 11 Y N -0.382 119.829 120.300 -0.148 0.000 2.519 11 Y HA 0.140 4.689 4.550 -0.002 0.000 0.287 11 Y C 2.064 177.855 175.900 -0.181 0.000 1.128 11 Y CA 0.694 58.718 58.100 -0.126 0.000 1.282 11 Y CB -0.698 37.795 38.460 0.056 0.000 1.027 11 Y HN -0.028 nan 8.280 nan 0.000 0.551 12 S N -0.492 114.812 115.700 -0.659 0.000 2.442 12 S HA -0.158 4.311 4.470 -0.002 0.000 0.236 12 S C 1.334 175.785 174.600 -0.249 0.000 1.007 12 S CA 1.039 58.857 58.200 -0.638 0.000 0.965 12 S CB -0.315 62.088 63.200 -1.329 0.000 0.773 12 S HN 0.555 nan 8.310 nan 0.000 0.504 13 Q N 0.251 119.914 119.800 -0.229 0.000 2.179 13 Q HA 0.337 4.676 4.340 -0.002 0.000 0.213 13 Q C 1.311 177.209 176.000 -0.170 0.000 0.833 13 Q CA 0.161 55.875 55.803 -0.148 0.000 0.990 13 Q CB 0.465 29.117 28.738 -0.144 0.000 1.132 13 Q HN 0.759 nan 8.270 nan 0.000 0.493 14 K N -0.280 119.946 120.400 -0.290 0.000 2.314 14 K HA 0.020 4.339 4.320 -0.002 0.000 0.198 14 K C -0.470 175.786 176.600 -0.573 0.000 1.045 14 K CA 0.569 56.538 56.287 -0.530 0.000 0.988 14 K CB 0.471 32.475 32.500 -0.827 0.000 0.783 14 K HN -0.096 nan 8.250 nan 0.000 0.484 15 Y N 1.461 121.748 120.300 -0.022 0.000 2.328 15 Y HA 0.145 4.694 4.550 -0.002 0.000 0.333 15 Y C 0.658 176.538 175.900 -0.034 0.000 0.958 15 Y CA -1.250 56.828 58.100 -0.037 0.000 1.167 15 Y CB 1.669 40.116 38.460 -0.021 0.000 1.151 15 Y HN 0.143 nan 8.280 nan 0.000 0.470 16 E N 0.435 120.668 120.200 0.056 0.000 2.204 16 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 16 E C 0.124 176.643 176.600 -0.135 0.000 0.989 16 E CA 1.340 57.736 56.400 -0.006 0.000 0.824 16 E CB 0.082 29.754 29.700 -0.047 0.000 0.756 16 E HN 0.514 nan 8.360 nan 0.000 0.477 17 N N 0.481 119.076 118.700 -0.174 0.000 2.230 17 N HA 0.225 4.964 4.740 -0.002 0.000 0.202 17 N C -0.429 174.930 175.510 -0.252 0.000 1.119 17 N CA 0.243 53.050 53.050 -0.405 0.000 0.851 17 N CB 1.020 39.338 38.487 -0.281 0.000 0.990 17 N HN 0.241 nan 8.380 nan 0.000 0.497 18 I N 0.834 121.414 120.570 0.017 0.000 2.497 18 I HA 0.258 4.427 4.170 -0.002 0.000 0.284 18 I C -0.044 176.227 176.117 0.257 0.000 1.060 18 I CA -0.719 60.663 61.300 0.135 0.000 1.071 18 I CB 2.165 40.175 38.000 0.016 0.000 1.216 18 I HN -0.243 nan 8.210 nan 0.000 0.442 19 R N 6.850 127.519 120.500 0.281 0.000 2.357 19 R HA 0.717 5.056 4.340 -0.002 0.000 0.296 19 R C -1.538 174.869 176.300 0.178 0.000 1.052 19 R CA -0.337 55.868 56.100 0.175 0.000 0.988 19 R CB 0.909 31.239 30.300 0.051 0.000 1.025 19 R HN 0.646 nan 8.270 nan 0.000 0.469 20 L N 4.228 125.557 121.223 0.177 0.000 2.406 20 L HA 0.428 4.767 4.340 -0.002 0.000 0.270 20 L C -0.957 176.113 176.870 0.332 0.000 0.982 20 L CA -0.430 54.565 54.840 0.257 0.000 0.843 20 L CB 2.088 44.299 42.059 0.253 0.000 1.225 20 L HN 0.680 nan 8.230 nan 0.000 0.412 21 E N 3.227 123.641 120.200 0.356 0.000 2.256 21 E HA 0.591 4.940 4.350 -0.002 0.000 0.268 21 E C -1.150 175.599 176.600 0.248 0.000 0.877 21 E CA -0.926 55.675 56.400 0.335 0.000 0.757 21 E CB 3.314 33.155 29.700 0.234 0.000 1.183 21 E HN 0.345 nan 8.360 nan 0.000 0.418 22 R N 2.363 122.923 120.500 0.101 0.000 2.575 22 R HA 0.331 4.669 4.340 -0.002 0.000 0.293 22 R C -1.724 174.563 176.300 -0.021 0.000 0.983 22 R CA -0.429 55.604 56.100 -0.112 0.000 0.887 22 R CB 1.361 31.274 30.300 -0.646 0.000 1.184 22 R HN 0.512 nan 8.270 nan 0.000 0.445 23 D N 2.513 122.967 120.400 0.088 0.000 2.936 23 D HA 0.237 4.876 4.640 -0.002 0.000 0.238 23 D C -0.002 176.368 176.300 0.116 0.000 1.248 23 D CA 0.361 54.433 54.000 0.119 0.000 0.903 23 D CB 1.749 42.659 40.800 0.183 0.000 1.544 23 D HN 0.834 nan 8.370 nan 0.000 0.543 24 G N 2.456 111.283 108.800 0.046 0.000 2.341 24 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.292 24 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.292 24 G C 1.075 175.976 174.900 0.002 0.000 1.021 24 G CA 0.917 46.036 45.100 0.032 0.000 0.905 24 G HN 1.378 nan 8.290 nan 0.000 0.508 25 G N -3.153 105.622 108.800 -0.042 0.000 2.184 25 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.264 25 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.264 25 G C 0.487 175.335 174.900 -0.086 0.000 0.975 25 G CA 0.575 45.631 45.100 -0.072 0.000 0.642 25 G HN 1.686 nan 8.290 nan 0.000 0.536 26 V N 1.634 121.499 119.914 -0.081 0.000 2.408 26 V HA 0.561 4.680 4.120 -0.002 0.000 0.267 26 V C 0.458 176.457 176.094 -0.159 0.000 1.047 26 V CA -0.388 61.803 62.300 -0.182 0.000 0.937 26 V CB 1.374 32.986 31.823 -0.351 0.000 0.999 26 V HN 0.441 nan 8.190 nan 0.000 0.472 27 L N 6.984 128.128 121.223 -0.131 0.000 2.257 27 L HA 0.567 4.906 4.340 -0.002 0.000 0.290 27 L C -0.621 176.236 176.870 -0.021 0.000 1.044 27 L CA -0.157 54.662 54.840 -0.035 0.000 0.810 27 L CB 1.250 43.333 42.059 0.039 0.000 1.193 27 L HN 0.609 nan 8.230 nan 0.000 0.425 28 L N 6.717 127.977 121.223 0.062 0.000 2.265 28 L HA 0.541 4.880 4.340 -0.002 0.000 0.289 28 L C -0.975 175.995 176.870 0.167 0.000 1.033 28 L CA -0.118 54.779 54.840 0.095 0.000 0.814 28 L CB 1.452 43.636 42.059 0.208 0.000 1.203 28 L HN 0.406 nan 8.230 nan 0.000 0.423 29 V N 4.412 124.420 119.914 0.157 0.000 2.328 29 V HA 0.454 4.573 4.120 -0.002 0.000 0.278 29 V C 0.063 176.251 176.094 0.158 0.000 1.021 29 V CA -0.374 62.034 62.300 0.180 0.000 0.838 29 V CB 1.181 33.128 31.823 0.207 0.000 0.999 29 V HN 0.823 nan 8.190 nan 0.000 0.447 30 T N 4.767 119.409 114.554 0.147 0.000 2.809 30 T HA 0.454 4.803 4.350 -0.002 0.000 0.296 30 T C -0.094 174.685 174.700 0.133 0.000 1.015 30 T CA -0.396 61.774 62.100 0.117 0.000 0.954 30 T CB 1.381 70.310 68.868 0.103 0.000 0.950 30 T HN 0.609 nan 8.240 nan 0.000 0.450 31 V N 2.537 122.467 119.914 0.027 0.000 2.607 31 V HA 0.875 4.994 4.120 -0.002 0.000 0.289 31 V C -0.413 175.712 176.094 0.052 0.000 1.053 31 V CA -0.569 61.729 62.300 -0.004 0.000 0.996 31 V CB 0.466 32.216 31.823 -0.121 0.000 0.995 31 V HN 1.133 nan 8.190 nan 0.000 0.476 32 H N 0.188 119.226 119.070 -0.053 0.000 3.024 32 H HA 0.662 5.217 4.556 -0.002 0.000 0.324 32 H C -1.165 174.151 175.328 -0.021 0.000 1.347 32 H CA -0.502 55.525 56.048 -0.035 0.000 1.182 32 H CB 1.414 31.165 29.762 -0.018 0.000 1.889 32 H HN 0.568 nan 8.280 nan 0.000 0.528 33 T N 2.629 117.151 114.554 -0.053 0.000 2.864 33 T HA 0.229 4.578 4.350 -0.002 0.000 0.310 33 T C -0.513 174.239 174.700 0.087 0.000 1.040 33 T CA -0.598 61.454 62.100 -0.080 0.000 0.977 33 T CB 0.485 69.325 68.868 -0.046 0.000 0.976 33 T HN 0.777 nan 8.240 nan 0.000 0.459 34 E N 2.052 122.339 120.200 0.144 0.000 2.269 34 E HA -0.282 4.067 4.350 -0.002 0.000 0.223 34 E C 1.147 177.859 176.600 0.187 0.000 1.244 34 E CA 0.595 57.102 56.400 0.178 0.000 0.713 34 E CB -1.505 28.237 29.700 0.070 0.000 1.178 34 E HN 1.228 nan 8.360 nan 0.000 0.370 35 G N -0.272 108.716 108.800 0.313 0.000 2.189 35 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.267 35 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.267 35 G C 0.331 175.272 174.900 0.070 0.000 0.975 35 G CA 1.218 46.349 45.100 0.053 0.000 0.644 35 G HN 0.350 nan 8.290 nan 0.000 0.537 36 K N 0.178 120.643 120.400 0.108 0.000 2.288 36 K HA 0.621 4.940 4.320 -0.002 0.000 0.234 36 K C 0.537 177.184 176.600 0.078 0.000 1.037 36 K CA -0.470 55.859 56.287 0.071 0.000 0.914 36 K CB 0.902 33.432 32.500 0.051 0.000 1.197 36 K HN 0.091 nan 8.250 nan 0.000 0.471 37 S N 1.302 117.033 115.700 0.052 0.000 2.558 37 S HA -0.049 4.419 4.470 -0.002 0.000 0.293 37 S C -0.058 174.562 174.600 0.034 0.000 1.292 37 S CA -0.378 57.845 58.200 0.038 0.000 1.063 37 S CB 0.058 63.283 63.200 0.040 0.000 0.831 37 S HN 0.334 nan 8.310 nan 0.000 0.499 38 L N 5.168 126.397 121.223 0.010 0.000 2.559 38 L HA 0.124 4.463 4.340 -0.002 0.000 0.274 38 L C -0.577 176.335 176.870 0.071 0.000 1.205 38 L CA 0.600 55.449 54.840 0.016 0.000 0.907 38 L CB 0.090 42.150 42.059 0.000 0.000 1.153 38 L HN 0.417 nan 8.230 nan 0.000 0.490 39 V N 6.607 126.554 119.914 0.055 0.000 2.370 39 V HA 0.136 4.255 4.120 -0.002 0.000 0.279 39 V C -0.096 176.073 176.094 0.126 0.000 1.029 39 V CA -0.765 61.587 62.300 0.086 0.000 0.870 39 V CB 1.120 32.961 31.823 0.030 0.000 0.984 39 V HN 0.802 nan 8.190 nan 0.000 0.451 40 W N 6.137 127.433 121.300 -0.008 0.000 2.368 40 W HA 0.373 5.032 4.660 -0.001 0.000 0.316 40 W C 0.150 176.685 176.519 0.027 0.000 1.375 40 W CA 0.191 57.553 57.345 0.027 0.000 1.261 40 W CB 1.127 30.611 29.460 0.040 0.000 1.298 40 W HN 0.764 nan 8.180 nan 0.000 0.539 41 T N 0.879 115.118 114.554 -0.524 0.000 2.865 41 T HA 0.147 4.495 4.350 -0.002 0.000 0.294 41 T C 0.681 174.794 174.700 -0.977 0.000 1.119 41 T CA -0.455 61.259 62.100 -0.642 0.000 1.007 41 T CB 1.593 70.186 68.868 -0.458 0.000 1.225 41 T HN 0.286 nan 8.240 nan 0.000 0.515 42 S N 0.017 114.856 115.700 -1.435 0.000 2.370 42 S HA -0.139 4.330 4.470 -0.002 0.000 0.226 42 S C 1.944 176.286 174.600 -0.430 0.000 1.033 42 S CA 2.478 60.076 58.200 -1.004 0.000 1.011 42 S CB -1.258 61.419 63.200 -0.873 0.000 0.852 42 S HN 0.813 nan 8.310 nan 0.000 0.457 43 T N 1.928 116.241 114.554 -0.402 0.000 2.684 43 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 43 T C 2.050 176.600 174.700 -0.249 0.000 1.036 43 T CA 1.480 63.431 62.100 -0.248 0.000 1.148 43 T CB -0.736 68.001 68.868 -0.217 0.000 0.863 43 T HN 0.543 nan 8.240 nan 0.000 0.436 44 A N 1.337 123.928 122.820 -0.381 0.000 1.898 44 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 44 A C 2.146 179.458 177.584 -0.454 0.000 1.181 44 A CA 1.783 53.572 52.037 -0.414 0.000 0.620 44 A CB -0.971 17.729 19.000 -0.500 0.000 0.819 44 A HN 0.702 nan 8.150 nan 0.000 0.442 45 H N 0.097 118.728 119.070 -0.731 0.000 2.290 45 H HA -0.166 4.389 4.556 -0.002 0.000 0.298 45 H C 1.237 176.490 175.328 -0.126 0.000 1.087 45 H CA 2.136 57.939 56.048 -0.409 0.000 1.291 45 H CB -0.129 29.503 29.762 -0.218 0.000 1.369 45 H HN 0.387 nan 8.280 nan 0.000 0.492 46 D N 0.361 120.758 120.400 -0.006 0.000 2.149 46 D HA -0.080 4.559 4.640 -0.002 0.000 0.201 46 D C 2.276 178.633 176.300 0.095 0.000 0.972 46 D CA 0.635 54.674 54.000 0.064 0.000 0.835 46 D CB -0.241 40.683 40.800 0.207 0.000 0.966 46 D HN 0.564 nan 8.370 nan 0.000 0.476 47 E N 0.320 120.514 120.200 -0.009 0.000 2.085 47 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 47 E C 2.282 178.657 176.600 -0.375 0.000 0.994 47 E CA 0.536 56.893 56.400 -0.072 0.000 0.801 47 E CB -0.119 29.538 29.700 -0.072 0.000 0.743 47 E HN 0.273 nan 8.360 nan 0.000 0.453 48 L N 0.500 121.479 121.223 -0.406 0.000 2.046 48 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 48 L C 2.594 179.040 176.870 -0.706 0.000 1.077 48 L CA 1.028 55.456 54.840 -0.686 0.000 0.747 48 L CB -0.458 41.304 42.059 -0.495 0.000 0.896 48 L HN 0.147 nan 8.230 nan 0.000 0.432 49 A N -0.588 122.012 122.820 -0.366 0.000 1.883 49 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 49 A C 2.033 179.487 177.584 -0.217 0.000 1.186 49 A CA 1.721 53.609 52.037 -0.249 0.000 0.624 49 A CB -0.952 17.863 19.000 -0.307 0.000 0.822 49 A HN 0.387 nan 8.150 nan 0.000 0.444 50 Y N -1.224 118.992 120.300 -0.141 0.000 2.242 50 Y HA -0.214 4.335 4.550 -0.002 0.000 0.291 50 Y C 2.938 178.807 175.900 -0.053 0.000 1.137 50 Y CA 1.134 59.229 58.100 -0.008 0.000 1.181 50 Y CB -0.796 37.748 38.460 0.141 0.000 0.989 50 Y HN 0.492 nan 8.280 nan 0.000 0.527 51 C N -0.271 118.850 119.300 -0.298 0.000 2.446 51 C HA -0.191 4.268 4.460 -0.002 0.000 0.277 51 C C 2.601 177.510 174.990 -0.135 0.000 1.275 51 C CA 0.718 59.464 59.018 -0.454 0.000 1.727 51 C CB -1.581 25.581 27.740 -0.965 0.000 2.010 51 C HN 0.487 nan 8.230 nan 0.000 0.486 52 F N 0.468 120.361 119.950 -0.094 0.000 2.216 52 F HA -0.049 4.477 4.527 -0.002 0.000 0.300 52 F C 2.498 178.272 175.800 -0.043 0.000 1.085 52 F CA 1.694 59.660 58.000 -0.056 0.000 1.326 52 F CB -1.538 37.436 39.000 -0.043 0.000 1.027 52 F HN 0.499 nan 8.300 nan 0.000 0.497 53 H N 0.401 119.515 119.070 0.073 0.000 2.321 53 H HA -0.139 4.416 4.556 -0.002 0.000 0.300 53 H C 1.470 176.774 175.328 -0.040 0.000 1.087 53 H CA 1.889 57.945 56.048 0.012 0.000 1.319 53 H CB -0.107 29.652 29.762 -0.005 0.000 1.379 53 H HN 0.101 nan 8.280 nan 0.000 0.501 54 D N 0.746 121.059 120.400 -0.144 0.000 2.123 54 D HA -0.132 4.507 4.640 -0.002 0.000 0.196 54 D C 2.507 178.489 176.300 -0.530 0.000 0.992 54 D CA 1.049 54.769 54.000 -0.466 0.000 0.833 54 D CB -0.251 40.117 40.800 -0.720 0.000 0.954 54 D HN 0.480 nan 8.370 nan 0.000 0.455 55 I N 1.047 121.458 120.570 -0.266 0.000 2.226 55 I HA -0.236 3.932 4.170 -0.002 0.000 0.245 55 I C 2.475 178.573 176.117 -0.031 0.000 1.100 55 I CA 0.982 62.263 61.300 -0.032 0.000 1.374 55 I CB -0.210 37.870 38.000 0.133 0.000 1.057 55 I HN -0.078 nan 8.210 nan 0.000 0.413 56 A N -0.366 122.410 122.820 -0.073 0.000 1.933 56 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 56 A C 2.264 179.787 177.584 -0.102 0.000 1.175 56 A CA 1.678 53.670 52.037 -0.076 0.000 0.628 56 A CB -1.045 17.910 19.000 -0.076 0.000 0.814 56 A HN 0.568 nan 8.150 nan 0.000 0.444 57 C N -0.171 119.014 119.300 -0.191 0.000 2.618 57 C HA 0.123 4.582 4.460 -0.002 0.000 0.264 57 C C 0.748 175.712 174.990 -0.043 0.000 1.334 57 C CA -0.082 58.843 59.018 -0.155 0.000 1.731 57 C CB -1.114 26.459 27.740 -0.279 0.000 1.852 57 C HN 0.571 nan 8.230 nan 0.000 0.566 58 D N 0.402 120.805 120.400 0.005 0.000 2.443 58 D HA 0.165 4.804 4.640 -0.002 0.000 0.221 58 D C 1.173 177.519 176.300 0.077 0.000 1.097 58 D CA -0.160 53.906 54.000 0.110 0.000 0.865 58 D CB 0.359 41.332 40.800 0.288 0.000 1.034 58 D HN 0.239 nan 8.370 nan 0.000 0.511 59 R N 2.015 122.546 120.500 0.051 0.000 2.285 59 R HA -0.052 4.287 4.340 -0.002 0.000 0.213 59 R C 0.788 177.097 176.300 0.016 0.000 1.068 59 R CA 0.624 56.739 56.100 0.024 0.000 1.004 59 R CB 0.371 30.680 30.300 0.015 0.000 0.873 59 R HN 0.416 nan 8.270 nan 0.000 0.467 60 E N 0.449 120.667 120.200 0.030 0.000 2.481 60 E HA 0.009 4.358 4.350 -0.002 0.000 0.195 60 E C -0.207 176.377 176.600 -0.027 0.000 1.047 60 E CA 0.253 56.652 56.400 -0.003 0.000 0.867 60 E CB -0.079 29.617 29.700 -0.007 0.000 0.858 60 E HN 0.202 nan 8.360 nan 0.000 0.513 61 N N 1.568 120.271 118.700 0.005 0.000 2.420 61 N HA 0.026 4.765 4.740 -0.002 0.000 0.262 61 N C 0.884 176.379 175.510 -0.025 0.000 1.144 61 N CA 0.210 53.255 53.050 -0.009 0.000 0.952 61 N CB 1.025 39.541 38.487 0.048 0.000 1.081 61 N HN 0.056 nan 8.380 nan 0.000 0.480 62 K N 0.538 120.909 120.400 -0.047 0.000 2.242 62 K HA 0.148 4.467 4.320 -0.002 0.000 0.200 62 K C 0.266 176.831 176.600 -0.057 0.000 1.050 62 K CA 0.407 56.664 56.287 -0.051 0.000 0.981 62 K CB 0.755 33.224 32.500 -0.053 0.000 0.795 62 K HN 0.282 nan 8.250 nan 0.000 0.477 63 V N 0.657 120.528 119.914 -0.071 0.000 3.098 63 V HA 0.288 4.407 4.120 -0.002 0.000 0.294 63 V C -1.963 174.074 176.094 -0.095 0.000 1.351 63 V CA -0.866 61.383 62.300 -0.084 0.000 0.999 63 V CB 2.299 34.060 31.823 -0.104 0.000 1.104 63 V HN -0.223 nan 8.190 nan 0.000 0.438 64 V N 6.788 126.655 119.914 -0.078 0.000 2.495 64 V HA 0.610 4.729 4.120 -0.002 0.000 0.298 64 V C -0.294 175.756 176.094 -0.074 0.000 1.031 64 V CA -0.457 61.812 62.300 -0.052 0.000 0.871 64 V CB 1.754 33.576 31.823 -0.002 0.000 0.988 64 V HN 0.710 nan 8.190 nan 0.000 0.432 65 I N 5.441 125.960 120.570 -0.084 0.000 2.378 65 I HA 0.451 4.620 4.170 -0.002 0.000 0.291 65 I C -0.685 175.461 176.117 0.049 0.000 0.992 65 I CA -0.389 60.871 61.300 -0.067 0.000 1.154 65 I CB 1.630 39.519 38.000 -0.186 0.000 1.315 65 I HN 0.324 nan 8.210 nan 0.000 0.448 66 L N 5.969 127.258 121.223 0.110 0.000 2.296 66 L HA 0.625 4.964 4.340 -0.002 0.000 0.286 66 L C -0.003 177.045 176.870 0.296 0.000 1.023 66 L CA -0.104 54.867 54.840 0.218 0.000 0.812 66 L CB 1.760 43.980 42.059 0.268 0.000 1.223 66 L HN 0.588 nan 8.230 nan 0.000 0.421 67 T N 1.378 116.105 114.554 0.288 0.000 2.787 67 T HA 0.723 5.072 4.350 -0.002 0.000 0.297 67 T C -0.279 174.466 174.700 0.074 0.000 1.221 67 T CA -0.087 62.207 62.100 0.323 0.000 1.006 67 T CB 1.960 70.963 68.868 0.224 0.000 1.328 67 T HN 0.686 nan 8.240 nan 0.000 0.509 68 G N -0.106 108.705 108.800 0.018 0.000 2.938 68 G HA2 0.663 4.622 3.960 -0.002 0.000 0.258 68 G HA3 0.663 4.622 3.960 -0.002 0.000 0.258 68 G C -0.829 174.070 174.900 -0.002 0.000 1.356 68 G CA -0.343 44.638 45.100 -0.199 0.000 1.052 68 G HN 0.789 nan 8.290 nan 0.000 0.550 69 T N -2.234 112.318 114.554 -0.003 0.000 2.896 69 T HA 0.632 4.981 4.350 -0.002 0.000 0.297 69 T C 0.385 175.110 174.700 0.041 0.000 1.108 69 T CA 1.398 63.520 62.100 0.037 0.000 1.004 69 T CB 0.915 69.805 68.868 0.036 0.000 1.159 69 T HN 2.382 nan 8.240 nan 0.000 0.499 70 G N 3.879 112.705 108.800 0.044 0.000 2.598 70 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.244 70 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.244 70 G C -1.812 173.117 174.900 0.048 0.000 1.302 70 G CA 0.003 45.128 45.100 0.041 0.000 0.903 70 G HN 0.676 nan 8.290 nan 0.000 0.575 71 P HA 0.163 nan 4.420 nan 0.000 0.225 71 P C 0.660 177.991 177.300 0.052 0.000 1.156 71 P CA 1.348 64.474 63.100 0.043 0.000 0.787 71 P CB 0.162 31.883 31.700 0.034 0.000 0.802 72 S N -0.969 114.767 115.700 0.060 0.000 2.536 72 S HA 0.344 4.813 4.470 -0.002 0.000 0.298 72 S C 0.155 174.828 174.600 0.123 0.000 1.083 72 S CA -0.548 57.701 58.200 0.082 0.000 0.995 72 S CB 1.305 64.546 63.200 0.068 0.000 1.058 72 S HN -0.072 nan 8.310 nan 0.000 0.488 73 F N 1.684 121.635 119.950 0.001 0.000 2.098 73 F HA 0.205 4.732 4.527 -0.001 0.000 0.294 73 F C 0.908 176.740 175.800 0.054 0.000 1.107 73 F CA 0.682 58.698 58.000 0.026 0.000 1.234 73 F CB 0.252 39.247 39.000 -0.008 0.000 1.002 73 F HN 0.579 nan 8.300 nan 0.000 0.472 74 C N 2.647 122.124 119.300 0.295 0.000 3.044 74 C HA 0.315 4.774 4.460 -0.002 0.000 0.382 74 C C -0.534 174.534 174.990 0.130 0.000 1.071 74 C CA -0.369 58.755 59.018 0.175 0.000 1.296 74 C CB -0.444 27.424 27.740 0.214 0.000 1.730 74 C HN 0.619 nan 8.230 nan 0.000 0.513 75 N N 3.139 121.893 118.700 0.091 0.000 2.377 75 N HA 0.208 4.947 4.740 -0.002 0.000 0.259 75 N C -0.483 175.061 175.510 0.056 0.000 1.332 75 N CA 0.023 53.109 53.050 0.059 0.000 0.877 75 N CB 0.481 38.994 38.487 0.043 0.000 1.299 75 N HN 0.873 nan 8.380 nan 0.000 0.501 76 E N 0.562 120.808 120.200 0.077 0.000 2.314 76 E HA 0.505 4.854 4.350 -0.002 0.000 0.272 76 E C -1.666 175.000 176.600 0.110 0.000 0.884 76 E CA -0.752 55.694 56.400 0.078 0.000 0.753 76 E CB 2.469 32.210 29.700 0.069 0.000 1.213 76 E HN 0.270 nan 8.360 nan 0.000 0.432 77 I N 2.376 122.998 120.570 0.086 0.000 2.647 77 I HA 0.330 4.499 4.170 -0.002 0.000 0.295 77 I C -1.572 174.581 176.117 0.060 0.000 1.078 77 I CA -0.640 60.709 61.300 0.081 0.000 1.048 77 I CB 1.863 39.812 38.000 -0.084 0.000 1.239 77 I HN 0.452 nan 8.210 nan 0.000 0.421 78 D N 6.030 126.468 120.400 0.064 0.000 2.493 78 D HA 0.206 4.845 4.640 -0.002 0.000 0.235 78 D C 0.515 176.905 176.300 0.150 0.000 1.117 78 D CA -0.156 53.889 54.000 0.075 0.000 0.930 78 D CB 0.302 41.105 40.800 0.005 0.000 1.010 78 D HN 0.445 nan 8.370 nan 0.000 0.514 79 F N 0.902 120.976 119.950 0.206 0.000 2.250 79 F HA -0.192 4.334 4.527 -0.002 0.000 0.301 79 F C 2.688 178.621 175.800 0.221 0.000 1.077 79 F CA 1.594 59.751 58.000 0.261 0.000 1.348 79 F CB 0.009 39.084 39.000 0.124 0.000 1.040 79 F HN 0.395 nan 8.300 nan 0.000 0.509 80 T N -3.011 111.709 114.554 0.276 0.000 3.007 80 T HA -0.161 4.188 4.350 -0.002 0.000 0.270 80 T C 1.974 176.700 174.700 0.044 0.000 1.107 80 T CA 1.095 63.279 62.100 0.139 0.000 1.118 80 T CB -0.725 68.189 68.868 0.077 0.000 0.889 80 T HN 0.308 nan 8.240 nan 0.000 0.506 81 S N -0.064 115.607 115.700 -0.049 0.000 2.515 81 S HA 0.211 4.680 4.470 -0.002 0.000 0.231 81 S C 0.163 174.515 174.600 -0.414 0.000 0.987 81 S CA -0.560 57.472 58.200 -0.281 0.000 0.936 81 S CB -0.766 62.155 63.200 -0.464 0.000 0.766 81 S HN 0.507 nan 8.310 nan 0.000 0.528 82 F N 2.007 121.916 119.950 -0.067 0.000 2.425 82 F HA 0.469 4.995 4.527 -0.001 0.000 0.331 82 F C 0.357 176.099 175.800 -0.095 0.000 1.085 82 F CA -1.271 56.663 58.000 -0.110 0.000 1.028 82 F CB 0.996 39.924 39.000 -0.120 0.000 1.177 82 F HN -0.006 nan 8.300 nan 0.000 0.487 83 N N 3.192 121.913 118.700 0.035 0.000 2.501 83 N HA 0.405 5.144 4.740 -0.002 0.000 0.245 83 N C -0.401 175.005 175.510 -0.173 0.000 0.974 83 N CA -0.310 52.717 53.050 -0.038 0.000 0.941 83 N CB 0.982 39.443 38.487 -0.045 0.000 1.122 83 N HN 0.530 nan 8.380 nan 0.000 0.507 84 L N 0.960 122.120 121.223 -0.106 0.000 3.014 84 L HA 0.358 4.697 4.340 -0.002 0.000 0.263 84 L C 1.719 178.736 176.870 0.245 0.000 1.207 84 L CA -0.147 54.623 54.840 -0.117 0.000 1.017 84 L CB 0.537 42.633 42.059 0.061 0.000 1.360 84 L HN 0.634 nan 8.230 nan 0.000 0.560 85 G N -0.030 108.842 108.800 0.120 0.000 2.595 85 G HA2 0.037 3.996 3.960 -0.002 0.000 0.213 85 G HA3 0.037 3.996 3.960 -0.002 0.000 0.213 85 G C 0.673 175.649 174.900 0.126 0.000 1.141 85 G CA 0.876 46.053 45.100 0.128 0.000 0.806 85 G HN 0.335 nan 8.290 nan 0.000 0.530 86 T N -3.673 110.936 114.554 0.092 0.000 2.906 86 T HA 0.567 4.916 4.350 -0.002 0.000 0.295 86 T C -2.376 172.362 174.700 0.063 0.000 1.075 86 T CA -1.542 60.557 62.100 -0.002 0.000 1.005 86 T CB 2.658 71.385 68.868 -0.235 0.000 1.136 86 T HN -0.204 nan 8.240 nan 0.000 0.498 87 P HA -0.139 nan 4.420 nan 0.000 0.215 87 P C 1.283 178.656 177.300 0.123 0.000 1.153 87 P CA 1.853 65.021 63.100 0.114 0.000 0.853 87 P CB -0.275 31.479 31.700 0.090 0.000 0.788 88 H N -2.019 117.133 119.070 0.137 0.000 2.428 88 H HA -0.017 4.538 4.556 -0.002 0.000 0.296 88 H C 1.396 176.792 175.328 0.113 0.000 1.062 88 H CA 1.257 57.370 56.048 0.107 0.000 1.350 88 H CB -1.339 28.463 29.762 0.066 0.000 1.403 88 H HN 0.055 nan 8.280 nan 0.000 0.533 89 D N 0.491 120.761 120.400 -0.217 0.000 2.117 89 D HA -0.147 4.492 4.640 -0.002 0.000 0.198 89 D C 1.479 177.769 176.300 -0.017 0.000 0.982 89 D CA 0.983 54.936 54.000 -0.079 0.000 0.828 89 D CB -0.542 40.157 40.800 -0.168 0.000 0.967 89 D HN 0.497 nan 8.370 nan 0.000 0.464 90 W N 1.309 122.609 121.300 -0.000 0.000 2.374 90 W HA -0.121 4.538 4.660 -0.002 0.000 0.288 90 W C 2.054 178.629 176.519 0.094 0.000 1.218 90 W CA 0.788 58.165 57.345 0.053 0.000 1.245 90 W CB -0.168 29.313 29.460 0.035 0.000 1.126 90 W HN -0.019 nan 8.180 nan 0.000 0.545 91 D N 0.104 120.682 120.400 0.297 0.000 2.178 91 D HA -0.176 4.463 4.640 -0.002 0.000 0.202 91 D C 1.669 178.119 176.300 0.251 0.000 0.974 91 D CA 1.435 55.590 54.000 0.258 0.000 0.841 91 D CB -0.011 40.907 40.800 0.198 0.000 0.953 91 D HN 0.175 nan 8.370 nan 0.000 0.478 92 E N -0.415 119.902 120.200 0.195 0.000 2.077 92 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 92 E C 2.243 178.985 176.600 0.237 0.000 0.989 92 E CA 0.706 57.221 56.400 0.193 0.000 0.800 92 E CB 0.009 29.786 29.700 0.128 0.000 0.746 92 E HN 0.419 nan 8.360 nan 0.000 0.452 93 I N 0.768 121.443 120.570 0.175 0.000 2.252 93 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 93 I C 2.248 178.546 176.117 0.302 0.000 1.102 93 I CA 0.903 62.307 61.300 0.172 0.000 1.385 93 I CB -0.141 37.802 38.000 -0.095 0.000 1.064 93 I HN 0.107 nan 8.210 nan 0.000 0.414 94 I N -0.040 120.735 120.570 0.342 0.000 2.179 94 I HA -0.335 3.834 4.170 -0.002 0.000 0.242 94 I C 2.500 178.778 176.117 0.268 0.000 1.088 94 I CA 1.635 63.129 61.300 0.323 0.000 1.357 94 I CB -0.400 37.785 38.000 0.308 0.000 1.051 94 I HN 0.140 nan 8.210 nan 0.000 0.409 95 F N 1.866 121.909 119.950 0.156 0.000 2.102 95 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 95 F C 2.549 178.401 175.800 0.088 0.000 1.105 95 F CA 1.705 59.768 58.000 0.105 0.000 1.239 95 F CB -0.112 38.939 39.000 0.084 0.000 0.991 95 F HN -0.017 nan 8.300 nan 0.000 0.474 96 E N 0.010 120.343 120.200 0.222 0.000 2.208 96 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 96 E C 2.480 179.110 176.600 0.050 0.000 0.988 96 E CA 0.894 57.353 56.400 0.097 0.000 0.828 96 E CB -1.038 28.803 29.700 0.234 0.000 0.763 96 E HN 0.508 nan 8.360 nan 0.000 0.478 97 G N 1.041 109.986 108.800 0.243 0.000 2.418 97 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 97 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 97 G C 1.560 176.525 174.900 0.108 0.000 1.158 97 G CA 0.554 45.821 45.100 0.277 0.000 0.771 97 G HN 0.263 nan 8.290 nan 0.000 0.545 98 Q N -0.260 119.556 119.800 0.026 0.000 2.050 98 Q HA -0.012 4.327 4.340 -0.002 0.000 0.202 98 Q C 2.869 178.792 176.000 -0.129 0.000 0.980 98 Q CA 0.913 56.680 55.803 -0.060 0.000 0.840 98 Q CB -0.123 28.538 28.738 -0.128 0.000 0.898 98 Q HN 0.276 nan 8.270 nan 0.000 0.424 99 R N 0.293 120.655 120.500 -0.230 0.000 2.096 99 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 99 R C 2.324 178.558 176.300 -0.109 0.000 1.127 99 R CA 0.797 56.756 56.100 -0.235 0.000 0.968 99 R CB -0.570 29.517 30.300 -0.356 0.000 0.861 99 R HN 0.237 nan 8.270 nan 0.000 0.440 100 L N 1.162 122.335 121.223 -0.084 0.000 1.989 100 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 100 L C 2.075 179.024 176.870 0.131 0.000 1.071 100 L CA 1.787 56.639 54.840 0.020 0.000 0.749 100 L CB -0.465 41.556 42.059 -0.063 0.000 0.890 100 L HN 0.086 nan 8.230 nan 0.000 0.431 101 L N -1.082 120.176 121.223 0.057 0.000 2.162 101 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 101 L C 2.146 178.992 176.870 -0.039 0.000 1.086 101 L CA 1.266 56.115 54.840 0.015 0.000 0.778 101 L CB -0.652 41.409 42.059 0.002 0.000 0.928 101 L HN 0.371 nan 8.230 nan 0.000 0.446 102 N N 0.334 119.009 118.700 -0.043 0.000 2.188 102 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 102 N C 1.506 176.991 175.510 -0.042 0.000 1.018 102 N CA 1.214 54.230 53.050 -0.057 0.000 0.858 102 N CB -0.107 38.338 38.487 -0.069 0.000 0.989 102 N HN 0.378 nan 8.380 nan 0.000 0.426 103 N N 0.534 119.230 118.700 -0.006 0.000 2.142 103 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 103 N C 1.667 177.169 175.510 -0.013 0.000 1.023 103 N CA 0.392 53.471 53.050 0.048 0.000 0.852 103 N CB -0.034 38.531 38.487 0.130 0.000 0.998 103 N HN 0.104 nan 8.380 nan 0.000 0.424 104 L N 1.561 122.713 121.223 -0.118 0.000 2.012 104 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 104 L C 1.764 178.466 176.870 -0.280 0.000 1.073 104 L CA 1.537 56.100 54.840 -0.462 0.000 0.748 104 L CB -0.529 41.168 42.059 -0.603 0.000 0.891 104 L HN 0.183 nan 8.230 nan 0.000 0.431 105 L N -1.211 119.907 121.223 -0.176 0.000 2.362 105 L HA -0.097 4.242 4.340 -0.002 0.000 0.219 105 L C 2.188 179.001 176.870 -0.096 0.000 1.134 105 L CA 0.780 55.540 54.840 -0.133 0.000 0.807 105 L CB -0.455 41.536 42.059 -0.113 0.000 0.927 105 L HN 0.197 nan 8.230 nan 0.000 0.447 106 S N -0.439 115.215 115.700 -0.076 0.000 2.527 106 S HA 0.168 4.637 4.470 -0.002 0.000 0.222 106 S C 0.959 175.530 174.600 -0.048 0.000 0.985 106 S CA -0.051 58.123 58.200 -0.045 0.000 0.921 106 S CB -0.132 63.059 63.200 -0.014 0.000 0.772 106 S HN 0.172 nan 8.310 nan 0.000 0.529 107 I N 2.381 122.905 120.570 -0.076 0.000 2.668 107 I HA -0.012 4.157 4.170 -0.002 0.000 0.285 107 I C 0.861 176.947 176.117 -0.051 0.000 1.168 107 I CA 0.570 61.830 61.300 -0.067 0.000 1.424 107 I CB 0.459 38.398 38.000 -0.103 0.000 1.377 107 I HN 0.151 nan 8.210 nan 0.000 0.560 108 E N 5.756 125.941 120.200 -0.025 0.000 2.499 108 E HA 0.155 4.504 4.350 -0.002 0.000 0.207 108 E C -0.636 175.960 176.600 -0.005 0.000 1.034 108 E CA -0.165 56.234 56.400 -0.002 0.000 1.098 108 E CB 0.580 30.298 29.700 0.031 0.000 1.148 108 E HN 0.539 nan 8.360 nan 0.000 0.447 109 V N -3.012 116.887 119.914 -0.025 0.000 3.001 109 V HA 0.615 4.734 4.120 -0.002 0.000 0.314 109 V C -2.901 173.168 176.094 -0.043 0.000 1.099 109 V CA -3.272 59.009 62.300 -0.032 0.000 0.989 109 V CB 1.749 33.551 31.823 -0.035 0.000 1.040 109 V HN -0.140 nan 8.190 nan 0.000 0.434 110 P HA 0.262 nan 4.420 nan 0.000 0.266 110 P C -0.803 176.460 177.300 -0.061 0.000 1.195 110 P CA 0.170 63.239 63.100 -0.051 0.000 0.768 110 P CB 0.685 32.356 31.700 -0.048 0.000 0.838 111 V N 5.248 125.122 119.914 -0.067 0.000 2.448 111 V HA 0.408 4.527 4.120 -0.002 0.000 0.295 111 V C 0.234 176.294 176.094 -0.058 0.000 1.025 111 V CA -0.417 61.842 62.300 -0.068 0.000 0.859 111 V CB 1.479 33.247 31.823 -0.092 0.000 0.988 111 V HN 0.376 nan 8.190 nan 0.000 0.431 112 I N 3.795 124.336 120.570 -0.049 0.000 2.378 112 I HA 0.713 4.882 4.170 -0.002 0.000 0.291 112 I C 0.369 176.485 176.117 -0.002 0.000 0.992 112 I CA -0.493 60.785 61.300 -0.037 0.000 1.154 112 I CB 1.892 39.858 38.000 -0.057 0.000 1.315 112 I HN 0.685 nan 8.210 nan 0.000 0.448 113 A N 5.047 127.874 122.820 0.012 0.000 2.301 113 A HA 0.849 5.168 4.320 -0.002 0.000 0.312 113 A C -0.182 177.443 177.584 0.068 0.000 1.182 113 A CA -0.485 51.583 52.037 0.052 0.000 0.826 113 A CB 0.953 19.966 19.000 0.022 0.000 1.134 113 A HN 0.798 nan 8.150 nan 0.000 0.501 114 A N 2.716 125.611 122.820 0.124 0.000 2.536 114 A HA 0.555 4.874 4.320 -0.002 0.000 0.329 114 A C -0.595 177.098 177.584 0.181 0.000 1.321 114 A CA -0.357 51.761 52.037 0.134 0.000 0.804 114 A CB 0.265 19.349 19.000 0.140 0.000 1.126 114 A HN 0.893 nan 8.150 nan 0.000 0.480 115 V N 4.699 124.673 119.914 0.099 0.000 2.356 115 V HA 0.058 4.177 4.120 -0.002 0.000 0.258 115 V C 1.161 177.314 176.094 0.099 0.000 1.065 115 V CA -0.210 62.107 62.300 0.029 0.000 0.935 115 V CB 0.111 31.832 31.823 -0.170 0.000 1.061 115 V HN 0.961 nan 8.190 nan 0.000 0.484 116 N N 3.986 122.816 118.700 0.217 0.000 2.467 116 N HA 0.115 4.854 4.740 -0.002 0.000 0.184 116 N C 0.559 176.128 175.510 0.098 0.000 1.106 116 N CA 0.895 54.035 53.050 0.151 0.000 0.892 116 N CB 1.199 39.785 38.487 0.165 0.000 0.969 116 N HN 0.680 nan 8.380 nan 0.000 0.454 117 G N -0.268 108.579 108.800 0.078 0.000 2.348 117 G HA2 0.266 4.225 3.960 -0.002 0.000 0.296 117 G HA3 0.266 4.225 3.960 -0.002 0.000 0.296 117 G C -3.287 171.589 174.900 -0.039 0.000 1.258 117 G CA -0.887 44.224 45.100 0.020 0.000 0.868 117 G HN -0.100 nan 8.290 nan 0.000 0.488 118 P HA 0.302 nan 4.420 nan 0.000 0.262 118 P C -0.477 176.801 177.300 -0.036 0.000 1.182 118 P CA 0.144 63.197 63.100 -0.079 0.000 0.761 118 P CB 1.282 32.969 31.700 -0.023 0.000 0.795 119 V N 4.251 124.082 119.914 -0.139 0.000 2.409 119 V HA 0.287 4.406 4.120 -0.002 0.000 0.290 119 V C 0.317 176.410 176.094 -0.003 0.000 1.017 119 V CA 0.219 62.502 62.300 -0.028 0.000 0.841 119 V CB 1.453 33.209 31.823 -0.112 0.000 1.003 119 V HN 0.510 nan 8.190 nan 0.000 0.426 120 T N 5.268 119.833 114.554 0.018 0.000 3.040 120 T HA 0.355 4.704 4.350 -0.002 0.000 0.266 120 T C 0.270 174.941 174.700 -0.049 0.000 1.005 120 T CA -0.012 62.089 62.100 0.002 0.000 0.906 120 T CB -0.120 68.745 68.868 -0.004 0.000 1.082 120 T HN 0.645 nan 8.240 nan 0.000 0.531 121 N N 1.323 119.957 118.700 -0.109 0.000 2.296 121 N HA 0.501 5.240 4.740 -0.002 0.000 0.294 121 N C 0.006 175.232 175.510 -0.473 0.000 1.033 121 N CA -0.068 52.766 53.050 -0.360 0.000 0.839 121 N CB 1.889 40.093 38.487 -0.472 0.000 1.395 121 N HN 0.155 nan 8.380 nan 0.000 0.479 122 A N 2.194 124.724 122.820 -0.484 0.000 2.704 122 A HA -0.135 4.184 4.320 -0.002 0.000 0.299 122 A C -1.215 176.388 177.584 0.032 0.000 1.507 122 A CA 0.363 52.236 52.037 -0.273 0.000 0.776 122 A CB -1.265 17.336 19.000 -0.664 0.000 1.027 122 A HN 0.609 nan 8.150 nan 0.000 0.475 123 P HA -0.159 nan 4.420 nan 0.000 0.226 123 P C 1.365 178.886 177.300 0.369 0.000 1.153 123 P CA 1.235 64.552 63.100 0.362 0.000 0.777 123 P CB 0.038 32.097 31.700 0.599 0.000 0.794 124 E N 0.835 121.207 120.200 0.287 0.000 2.204 124 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 124 E C 1.971 178.525 176.600 -0.078 0.000 0.989 124 E CA 0.777 57.130 56.400 -0.078 0.000 0.824 124 E CB -1.157 28.498 29.700 -0.075 0.000 0.756 124 E HN 0.283 nan 8.360 nan 0.000 0.477 125 I N 2.166 122.769 120.570 0.055 0.000 2.113 125 I HA -0.187 3.982 4.170 -0.002 0.000 0.238 125 I C -0.291 175.843 176.117 0.029 0.000 1.070 125 I CA 1.643 62.994 61.300 0.084 0.000 1.332 125 I CB -1.521 36.631 38.000 0.253 0.000 1.044 125 I HN 0.142 nan 8.210 nan 0.000 0.402 126 P HA -0.130 nan 4.420 nan 0.000 0.217 126 P C 1.770 179.027 177.300 -0.072 0.000 1.150 126 P CA 1.608 64.686 63.100 -0.038 0.000 0.832 126 P CB -0.348 31.225 31.700 -0.211 0.000 0.787 127 V N -4.301 115.535 119.914 -0.129 0.000 3.217 127 V HA -0.020 4.099 4.120 -0.002 0.000 0.264 127 V C 2.158 178.095 176.094 -0.261 0.000 1.135 127 V CA 1.154 63.301 62.300 -0.254 0.000 1.142 127 V CB -1.524 30.003 31.823 -0.493 0.000 0.754 127 V HN -0.076 nan 8.190 nan 0.000 0.484 128 M N 0.961 120.431 119.600 -0.216 0.000 2.557 128 M HA 0.067 4.546 4.480 -0.002 0.000 0.259 128 M C 1.084 177.299 176.300 -0.142 0.000 1.086 128 M CA 0.321 55.512 55.300 -0.183 0.000 1.096 128 M CB -0.167 32.327 32.600 -0.176 0.000 1.424 128 M HN 0.419 nan 8.290 nan 0.000 0.488 129 S N 0.846 116.474 115.700 -0.122 0.000 2.589 129 S HA -0.022 4.447 4.470 -0.002 0.000 0.265 129 S C 0.784 175.331 174.600 -0.088 0.000 1.342 129 S CA -0.528 57.614 58.200 -0.096 0.000 1.005 129 S CB 0.546 63.706 63.200 -0.065 0.000 0.909 129 S HN 0.303 nan 8.310 nan 0.000 0.555 130 D N 0.233 120.588 120.400 -0.074 0.000 2.224 130 D HA 0.077 4.716 4.640 -0.002 0.000 0.205 130 D C 0.249 176.516 176.300 -0.055 0.000 0.965 130 D CA 1.172 55.134 54.000 -0.062 0.000 0.852 130 D CB 0.139 40.906 40.800 -0.055 0.000 0.947 130 D HN 0.351 nan 8.370 nan 0.000 0.494 131 I N 0.832 121.372 120.570 -0.050 0.000 2.499 131 I HA 0.163 4.332 4.170 -0.002 0.000 0.288 131 I C -0.988 175.110 176.117 -0.032 0.000 1.048 131 I CA -0.707 60.570 61.300 -0.039 0.000 1.062 131 I CB 3.125 41.106 38.000 -0.031 0.000 1.238 131 I HN -0.398 nan 8.210 nan 0.000 0.426 132 V N 7.196 127.093 119.914 -0.030 0.000 2.376 132 V HA 0.475 4.594 4.120 -0.002 0.000 0.287 132 V C -0.208 175.895 176.094 0.015 0.000 1.015 132 V CA -0.462 61.830 62.300 -0.013 0.000 0.834 132 V CB 1.522 33.316 31.823 -0.047 0.000 1.001 132 V HN 0.454 nan 8.190 nan 0.000 0.428 133 L N 4.160 125.407 121.223 0.040 0.000 2.329 133 L HA 0.950 5.289 4.340 -0.002 0.000 0.279 133 L C 0.150 177.074 176.870 0.089 0.000 1.014 133 L CA -0.598 54.276 54.840 0.058 0.000 0.814 133 L CB 1.904 43.996 42.059 0.054 0.000 1.257 133 L HN 0.681 nan 8.230 nan 0.000 0.424 134 A N 1.966 124.845 122.820 0.098 0.000 2.371 134 A HA 0.852 5.171 4.320 -0.002 0.000 0.311 134 A C -0.184 177.449 177.584 0.082 0.000 1.068 134 A CA -0.529 51.577 52.037 0.115 0.000 0.744 134 A CB 1.537 20.652 19.000 0.191 0.000 1.239 134 A HN 0.789 nan 8.150 nan 0.000 0.435 135 A N 1.266 124.127 122.820 0.067 0.000 2.466 135 A HA 0.379 4.698 4.320 -0.002 0.000 0.238 135 A C 0.827 178.439 177.584 0.047 0.000 1.074 135 A CA 0.348 52.419 52.037 0.056 0.000 0.774 135 A CB -0.160 18.872 19.000 0.053 0.000 1.015 135 A HN 0.942 nan 8.150 nan 0.000 0.498 136 E N 0.506 120.731 120.200 0.042 0.000 2.219 136 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 136 E C 1.934 178.551 176.600 0.029 0.000 0.998 136 E CA 1.788 58.210 56.400 0.036 0.000 0.818 136 E CB -0.074 29.644 29.700 0.030 0.000 0.741 136 E HN 0.823 nan 8.360 nan 0.000 0.477 137 S N -0.108 115.606 115.700 0.023 0.000 2.593 137 S HA 0.268 4.736 4.470 -0.002 0.000 0.217 137 S C 0.868 175.461 174.600 -0.013 0.000 0.966 137 S CA -0.104 58.103 58.200 0.012 0.000 0.914 137 S CB 0.272 63.482 63.200 0.016 0.000 0.776 137 S HN 0.218 nan 8.310 nan 0.000 0.523 138 A N 2.246 125.049 122.820 -0.027 0.000 2.498 138 A HA 0.515 4.834 4.320 -0.002 0.000 0.239 138 A C 0.699 178.195 177.584 -0.147 0.000 1.068 138 A CA 0.289 52.247 52.037 -0.133 0.000 0.766 138 A CB -0.091 18.819 19.000 -0.150 0.000 1.003 138 A HN 0.700 nan 8.150 nan 0.000 0.497 139 T N -1.219 113.161 114.554 -0.289 0.000 2.883 139 T HA 0.775 5.124 4.350 -0.002 0.000 0.296 139 T C -0.860 173.584 174.700 -0.427 0.000 1.117 139 T CA -0.595 61.400 62.100 -0.175 0.000 1.006 139 T CB 1.153 69.993 68.868 -0.045 0.000 1.191 139 T HN 0.425 nan 8.240 nan 0.000 0.508 140 F N 0.412 120.397 119.950 0.057 0.000 2.561 140 F HA 0.719 5.245 4.527 -0.002 0.000 0.313 140 F C -0.011 175.876 175.800 0.145 0.000 1.126 140 F CA -0.631 57.431 58.000 0.102 0.000 0.918 140 F CB 2.524 41.592 39.000 0.114 0.000 1.199 140 F HN 0.799 nan 8.300 nan 0.000 0.444 141 Q N 1.655 121.607 119.800 0.254 0.000 2.352 141 Q HA 0.221 4.560 4.340 -0.002 0.000 0.270 141 Q C -1.975 173.999 176.000 -0.044 0.000 1.006 141 Q CA -0.718 55.096 55.803 0.018 0.000 0.880 141 Q CB 2.433 31.144 28.738 -0.045 0.000 1.392 141 Q HN 0.632 nan 8.270 nan 0.000 0.401 142 D N 2.526 122.732 120.400 -0.323 0.000 2.558 142 D HA 0.238 4.877 4.640 -0.002 0.000 0.221 142 D C 0.950 177.209 176.300 -0.067 0.000 1.143 142 D CA 0.516 54.450 54.000 -0.111 0.000 1.010 142 D CB 0.347 41.059 40.800 -0.146 0.000 1.068 142 D HN 0.714 nan 8.370 nan 0.000 0.511 143 G N 3.168 111.937 108.800 -0.052 0.000 2.414 143 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.215 143 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.215 143 G C -0.775 174.111 174.900 -0.022 0.000 1.188 143 G CA 0.183 45.255 45.100 -0.047 0.000 0.783 143 G HN 0.474 nan 8.290 nan 0.000 0.537 144 P HA 0.193 nan 4.420 nan 0.000 0.262 144 P C -0.021 177.239 177.300 -0.068 0.000 1.304 144 P CA 0.453 63.542 63.100 -0.019 0.000 0.859 144 P CB 0.209 31.782 31.700 -0.212 0.000 1.310 145 H N -1.777 117.381 119.070 0.147 0.000 4.055 145 H HA 0.208 4.763 4.556 -0.002 0.000 0.197 145 H C 1.220 176.641 175.328 0.155 0.000 1.410 145 H CA -0.151 55.997 56.048 0.167 0.000 1.675 145 H CB -0.811 29.051 29.762 0.166 0.000 1.589 145 H HN -0.199 nan 8.280 nan 0.000 0.467 146 F N 1.831 121.857 119.950 0.127 0.000 2.202 146 F HA -0.055 4.471 4.527 -0.002 0.000 0.301 146 F C -0.984 174.809 175.800 -0.011 0.000 1.082 146 F CA 0.584 58.600 58.000 0.027 0.000 1.313 146 F CB -0.877 38.110 39.000 -0.022 0.000 1.024 146 F HN 0.201 nan 8.300 nan 0.000 0.495 147 P HA -0.106 nan 4.420 nan 0.000 0.219 147 P C 1.236 178.473 177.300 -0.104 0.000 1.146 147 P CA 1.601 64.657 63.100 -0.073 0.000 0.808 147 P CB -0.039 31.642 31.700 -0.032 0.000 0.779 148 S N -1.622 114.037 115.700 -0.068 0.000 2.597 148 S HA 0.343 4.812 4.470 -0.002 0.000 0.224 148 S C 1.346 175.852 174.600 -0.156 0.000 0.955 148 S CA 0.399 58.532 58.200 -0.112 0.000 0.933 148 S CB -0.573 62.568 63.200 -0.099 0.000 0.788 148 S HN 0.323 nan 8.310 nan 0.000 0.488 149 G N 1.776 110.443 108.800 -0.221 0.000 2.176 149 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.252 149 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.252 149 G C -0.103 174.745 174.900 -0.087 0.000 1.024 149 G CA -0.046 44.903 45.100 -0.252 0.000 0.755 149 G HN 0.522 nan 8.290 nan 0.000 0.507 150 I N 0.161 120.755 120.570 0.039 0.000 2.474 150 I HA 0.372 4.541 4.170 -0.002 0.000 0.294 150 I C 0.858 177.150 176.117 0.292 0.000 1.005 150 I CA -1.355 60.049 61.300 0.174 0.000 1.113 150 I CB 2.087 40.235 38.000 0.247 0.000 1.289 150 I HN -0.106 nan 8.210 nan 0.000 0.436 151 V N 7.824 127.870 119.914 0.220 0.000 2.673 151 V HA 0.062 4.181 4.120 -0.002 0.000 0.303 151 V C -1.712 174.436 176.094 0.091 0.000 1.046 151 V CA -0.799 61.601 62.300 0.167 0.000 1.126 151 V CB 0.350 32.201 31.823 0.047 0.000 0.934 151 V HN 0.613 nan 8.190 nan 0.000 0.487 152 P HA 0.152 nan 4.420 nan 0.000 0.226 152 P C 0.687 177.891 177.300 -0.160 0.000 1.783 152 P CA 0.142 63.073 63.100 -0.282 0.000 0.980 152 P CB 0.144 31.797 31.700 -0.079 0.000 1.967 153 G N 1.434 110.154 108.800 -0.134 0.000 3.337 153 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.246 153 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.246 153 G C 0.550 175.570 174.900 0.200 0.000 1.131 153 G CA -0.168 44.873 45.100 -0.099 0.000 0.773 153 G HN 0.328 nan 8.290 nan 0.000 0.544 154 D N -1.009 119.522 120.400 0.218 0.000 2.388 154 D HA 0.264 4.903 4.640 -0.002 0.000 0.221 154 D C 1.519 177.953 176.300 0.223 0.000 1.133 154 D CA 0.133 54.294 54.000 0.270 0.000 0.831 154 D CB -0.099 40.899 40.800 0.330 0.000 0.962 154 D HN 0.337 nan 8.370 nan 0.000 0.502 155 G N -0.227 108.670 108.800 0.162 0.000 2.253 155 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.209 155 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.209 155 G C 1.352 176.199 174.900 -0.088 0.000 0.997 155 G CA 0.224 45.248 45.100 -0.127 0.000 0.640 155 G HN 0.669 nan 8.290 nan 0.000 0.496 156 A N 1.285 124.179 122.820 0.124 0.000 1.917 156 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 156 A C 2.029 179.788 177.584 0.291 0.000 1.182 156 A CA 2.556 54.782 52.037 0.314 0.000 0.633 156 A CB -1.051 18.131 19.000 0.303 0.000 0.819 156 A HN 1.349 nan 8.150 nan 0.000 0.448 157 H N -1.346 117.785 119.070 0.102 0.000 2.489 157 H HA -0.001 4.553 4.556 -0.002 0.000 0.293 157 H C 1.775 177.140 175.328 0.060 0.000 1.066 157 H CA 1.623 57.715 56.048 0.073 0.000 1.305 157 H CB -0.793 28.971 29.762 0.004 0.000 1.386 157 H HN 0.285 nan 8.280 nan 0.000 0.551 158 V N 0.893 120.559 119.914 -0.412 0.000 2.374 158 V HA -0.131 3.988 4.120 -0.002 0.000 0.241 158 V C 2.962 178.966 176.094 -0.151 0.000 1.034 158 V CA 0.986 63.100 62.300 -0.309 0.000 1.037 158 V CB -0.262 31.301 31.823 -0.434 0.000 0.682 158 V HN 0.224 nan 8.190 nan 0.000 0.463 159 V N -1.051 118.743 119.914 -0.201 0.000 2.307 159 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 159 V C 2.129 178.068 176.094 -0.258 0.000 1.045 159 V CA 2.119 64.246 62.300 -0.289 0.000 1.024 159 V CB -0.732 30.791 31.823 -0.500 0.000 0.651 159 V HN 0.626 nan 8.190 nan 0.000 0.449 160 W N -0.097 121.208 121.300 0.008 0.000 2.379 160 W HA -0.036 4.623 4.660 -0.002 0.000 0.307 160 W C -0.024 176.484 176.519 -0.018 0.000 1.200 160 W CA 1.063 58.395 57.345 -0.020 0.000 1.297 160 W CB -1.936 27.569 29.460 0.075 0.000 1.140 160 W HN 0.321 nan 8.180 nan 0.000 0.507 161 P HA -0.211 nan 4.420 nan 0.000 0.218 161 P C 1.041 178.381 177.300 0.067 0.000 1.149 161 P CA 1.872 65.044 63.100 0.121 0.000 0.817 161 P CB -0.102 31.663 31.700 0.109 0.000 0.785 162 H N -0.000 119.040 119.070 -0.050 0.000 2.357 162 H HA -0.091 4.464 4.556 -0.002 0.000 0.301 162 H C 1.535 176.800 175.328 -0.105 0.000 1.082 162 H CA 1.926 57.921 56.048 -0.089 0.000 1.342 162 H CB -0.613 29.073 29.762 -0.126 0.000 1.389 162 H HN -0.052 nan 8.280 nan 0.000 0.511 163 V N -1.530 118.289 119.914 -0.158 0.000 2.500 163 V HA 0.011 4.130 4.120 -0.002 0.000 0.243 163 V C 2.119 178.126 176.094 -0.145 0.000 1.039 163 V CA 1.313 63.478 62.300 -0.225 0.000 1.053 163 V CB -0.517 31.148 31.823 -0.263 0.000 0.695 163 V HN 0.349 nan 8.190 nan 0.000 0.463 164 L N 1.212 122.401 121.223 -0.056 0.000 2.375 164 L HA 0.582 4.921 4.340 -0.002 0.000 0.215 164 L C 1.259 178.060 176.870 -0.114 0.000 1.108 164 L CA 0.759 55.566 54.840 -0.055 0.000 0.830 164 L CB -0.673 41.397 42.059 0.017 0.000 0.959 164 L HN 0.704 nan 8.230 nan 0.000 0.457 165 G N -0.397 108.352 108.800 -0.085 0.000 2.619 165 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.686 165 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.686 165 G C 0.353 175.232 174.900 -0.036 0.000 1.256 165 G CA -0.138 44.913 45.100 -0.082 0.000 0.826 165 G HN -0.033 nan 8.290 nan 0.000 0.619 166 S N -0.135 115.548 115.700 -0.028 0.000 2.359 166 S HA -0.165 4.304 4.470 -0.002 0.000 0.224 166 S C 2.138 176.745 174.600 0.011 0.000 1.035 166 S CA 2.516 60.716 58.200 0.000 0.000 1.018 166 S CB -0.290 62.905 63.200 -0.009 0.000 0.876 166 S HN 0.660 nan 8.310 nan 0.000 0.448 167 N N 0.655 119.344 118.700 -0.017 0.000 2.251 167 N HA 0.153 4.892 4.740 -0.002 0.000 0.181 167 N C 1.905 177.426 175.510 0.018 0.000 1.019 167 N CA 0.736 53.782 53.050 -0.007 0.000 0.862 167 N CB -0.358 38.100 38.487 -0.047 0.000 0.992 167 N HN 0.382 nan 8.380 nan 0.000 0.429 168 R N 0.096 120.568 120.500 -0.047 0.000 2.081 168 R HA 0.000 4.339 4.340 -0.002 0.000 0.235 168 R C 2.188 178.581 176.300 0.155 0.000 1.131 168 R CA 1.406 57.492 56.100 -0.023 0.000 0.960 168 R CB -0.599 29.533 30.300 -0.279 0.000 0.856 168 R HN 0.246 nan 8.270 nan 0.000 0.436 169 G N 0.684 109.559 108.800 0.126 0.000 2.421 169 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 169 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 169 G C 1.398 176.451 174.900 0.255 0.000 1.171 169 G CA 0.427 45.664 45.100 0.228 0.000 0.775 169 G HN 0.231 nan 8.290 nan 0.000 0.543 170 R N -1.098 119.503 120.500 0.169 0.000 2.075 170 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 170 R C 2.324 178.695 176.300 0.118 0.000 1.126 170 R CA 1.232 57.399 56.100 0.112 0.000 0.963 170 R CB -0.573 29.765 30.300 0.065 0.000 0.858 170 R HN 0.500 nan 8.270 nan 0.000 0.435 171 Y N 0.744 121.072 120.300 0.046 0.000 2.165 171 Y HA -0.302 4.247 4.550 -0.001 0.000 0.286 171 Y C 2.057 177.996 175.900 0.065 0.000 1.155 171 Y CA 1.640 59.766 58.100 0.043 0.000 1.164 171 Y CB -0.445 38.046 38.460 0.052 0.000 0.978 171 Y HN 0.017 nan 8.280 nan 0.000 0.513 172 F N 0.424 120.413 119.950 0.064 0.000 2.126 172 F HA -0.258 4.267 4.527 -0.002 0.000 0.299 172 F C 1.735 177.425 175.800 -0.183 0.000 1.096 172 F CA 1.949 59.903 58.000 -0.076 0.000 1.255 172 F CB -0.526 38.437 39.000 -0.062 0.000 0.997 172 F HN 0.069 nan 8.300 nan 0.000 0.479 173 L N -0.492 120.657 121.223 -0.125 0.000 2.240 173 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 173 L C 2.082 178.803 176.870 -0.249 0.000 1.106 173 L CA 0.612 55.325 54.840 -0.212 0.000 0.793 173 L CB -0.425 41.622 42.059 -0.019 0.000 0.927 173 L HN 0.217 nan 8.230 nan 0.000 0.446 174 L N -0.901 120.161 121.223 -0.270 0.000 2.477 174 L HA 0.024 4.363 4.340 -0.002 0.000 0.220 174 L C 1.879 178.670 176.870 -0.131 0.000 1.106 174 L CA 0.833 55.486 54.840 -0.311 0.000 0.851 174 L CB -0.073 41.797 42.059 -0.315 0.000 0.994 174 L HN 0.321 nan 8.230 nan 0.000 0.462 175 T N -5.035 109.348 114.554 -0.286 0.000 3.084 175 T HA 0.304 4.653 4.350 -0.002 0.000 0.270 175 T C 1.272 175.824 174.700 -0.247 0.000 1.008 175 T CA 0.344 62.266 62.100 -0.296 0.000 0.900 175 T CB 0.889 69.383 68.868 -0.622 0.000 1.084 175 T HN 0.274 nan 8.240 nan 0.000 0.538 176 G N 1.679 110.329 108.800 -0.250 0.000 2.143 176 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.248 176 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.248 176 G C -0.123 174.618 174.900 -0.266 0.000 0.991 176 G CA 0.228 45.193 45.100 -0.225 0.000 0.689 176 G HN 0.888 nan 8.290 nan 0.000 0.522 177 Q N 0.336 119.928 119.800 -0.346 0.000 2.315 177 Q HA 0.293 4.632 4.340 -0.002 0.000 0.289 177 Q C 0.116 176.046 176.000 -0.116 0.000 1.044 177 Q CA 0.347 56.052 55.803 -0.163 0.000 0.920 177 Q CB 0.319 29.063 28.738 0.010 0.000 1.214 177 Q HN 0.540 nan 8.270 nan 0.000 0.392 178 E N 4.920 125.129 120.200 0.015 0.000 2.129 178 E HA 0.257 4.605 4.350 -0.002 0.000 0.268 178 E C -1.165 175.512 176.600 0.127 0.000 0.900 178 E CA -0.482 55.963 56.400 0.074 0.000 0.755 178 E CB 0.746 30.465 29.700 0.032 0.000 1.117 178 E HN 0.609 nan 8.360 nan 0.000 0.410 179 L N 4.959 126.304 121.223 0.203 0.000 2.281 179 L HA 0.201 4.540 4.340 -0.002 0.000 0.285 179 L C 0.363 177.320 176.870 0.144 0.000 1.074 179 L CA -0.829 54.080 54.840 0.115 0.000 0.817 179 L CB 0.510 42.608 42.059 0.066 0.000 1.168 179 L HN 0.642 nan 8.230 nan 0.000 0.434 180 D N 2.556 122.992 120.400 0.060 0.000 2.398 180 D HA 0.169 4.808 4.640 -0.002 0.000 0.247 180 D C 1.002 177.362 176.300 0.099 0.000 1.227 180 D CA -0.140 53.901 54.000 0.067 0.000 0.980 180 D CB 0.942 41.759 40.800 0.028 0.000 1.106 180 D HN 0.454 nan 8.370 nan 0.000 0.493 181 A N 0.053 122.933 122.820 0.100 0.000 1.902 181 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 181 A C 2.141 179.761 177.584 0.061 0.000 1.181 181 A CA 1.147 53.264 52.037 0.134 0.000 0.623 181 A CB -0.443 18.616 19.000 0.099 0.000 0.818 181 A HN 0.458 nan 8.150 nan 0.000 0.443 182 R N -0.726 119.786 120.500 0.020 0.000 2.153 182 R HA -0.028 4.311 4.340 -0.002 0.000 0.218 182 R C 2.075 178.342 176.300 -0.055 0.000 1.072 182 R CA 1.566 57.662 56.100 -0.006 0.000 0.990 182 R CB -1.173 29.126 30.300 -0.002 0.000 0.889 182 R HN 0.566 nan 8.270 nan 0.000 0.452 183 T N 1.312 115.801 114.554 -0.108 0.000 2.777 183 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 183 T C 1.970 176.430 174.700 -0.399 0.000 1.040 183 T CA 1.385 63.314 62.100 -0.286 0.000 1.141 183 T CB -0.179 68.479 68.868 -0.350 0.000 0.868 183 T HN 0.312 nan 8.240 nan 0.000 0.444 184 A N 1.357 124.030 122.820 -0.245 0.000 1.940 184 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 184 A C 2.245 179.757 177.584 -0.119 0.000 1.176 184 A CA 1.360 53.264 52.037 -0.222 0.000 0.631 184 A CB -0.820 18.043 19.000 -0.228 0.000 0.814 184 A HN 0.415 nan 8.150 nan 0.000 0.446 185 L N 0.229 121.414 121.223 -0.065 0.000 2.017 185 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 185 L C 2.008 178.878 176.870 0.000 0.000 1.073 185 L CA 2.832 57.657 54.840 -0.025 0.000 0.745 185 L CB -0.616 41.440 42.059 -0.005 0.000 0.894 185 L HN 0.456 nan 8.230 nan 0.000 0.432 186 D N -1.863 118.541 120.400 0.007 0.000 2.178 186 D HA -0.251 4.388 4.640 -0.002 0.000 0.201 186 D C 1.793 178.210 176.300 0.194 0.000 0.980 186 D CA 1.306 55.351 54.000 0.075 0.000 0.842 186 D CB -0.121 40.723 40.800 0.074 0.000 0.948 186 D HN 0.443 nan 8.370 nan 0.000 0.472 187 Y N -0.370 119.900 120.300 -0.051 0.000 2.561 187 Y HA 0.252 4.801 4.550 -0.002 0.000 0.291 187 Y C 2.164 178.013 175.900 -0.085 0.000 1.141 187 Y CA 0.638 58.698 58.100 -0.065 0.000 1.303 187 Y CB -0.030 38.385 38.460 -0.076 0.000 1.015 187 Y HN 0.152 nan 8.280 nan 0.000 0.547 188 G N -0.927 107.914 108.800 0.067 0.000 2.157 188 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 188 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 188 G C 1.386 176.246 174.900 -0.067 0.000 0.979 188 G CA 0.527 45.617 45.100 -0.017 0.000 0.650 188 G HN 0.545 nan 8.290 nan 0.000 0.529 189 A N -0.986 121.784 122.820 -0.084 0.000 1.970 189 A HA 0.598 4.917 4.320 -0.002 0.000 0.216 189 A C 1.239 178.703 177.584 -0.200 0.000 1.170 189 A CA 1.755 53.683 52.037 -0.182 0.000 0.645 189 A CB 0.283 19.133 19.000 -0.250 0.000 0.816 189 A HN 1.083 nan 8.150 nan 0.000 0.447 190 V N 0.426 120.248 119.914 -0.154 0.000 2.581 190 V HA 0.202 4.321 4.120 -0.002 0.000 0.303 190 V C 0.291 176.357 176.094 -0.047 0.000 1.041 190 V CA -0.428 61.818 62.300 -0.090 0.000 0.907 190 V CB 1.525 33.320 31.823 -0.047 0.000 0.994 190 V HN 0.568 nan 8.190 nan 0.000 0.442 191 N N 2.015 120.698 118.700 -0.027 0.000 2.432 191 N HA 0.148 4.887 4.740 -0.002 0.000 0.174 191 N C -0.240 175.270 175.510 -0.001 0.000 1.037 191 N CA 0.225 53.264 53.050 -0.018 0.000 0.892 191 N CB 0.575 39.050 38.487 -0.020 0.000 1.049 191 N HN 0.723 nan 8.380 nan 0.000 0.442 192 E N 0.226 120.434 120.200 0.013 0.000 2.331 192 E HA 0.411 4.760 4.350 -0.002 0.000 0.275 192 E C -1.495 175.128 176.600 0.038 0.000 0.895 192 E CA -0.663 55.750 56.400 0.023 0.000 0.753 192 E CB 3.104 32.818 29.700 0.024 0.000 1.216 192 E HN -0.237 nan 8.360 nan 0.000 0.434 193 V N 3.599 123.535 119.914 0.037 0.000 2.417 193 V HA 0.408 4.527 4.120 -0.002 0.000 0.291 193 V C -0.633 175.486 176.094 0.042 0.000 1.024 193 V CA -0.691 61.636 62.300 0.046 0.000 0.861 193 V CB 1.061 32.910 31.823 0.043 0.000 0.985 193 V HN 0.469 nan 8.190 nan 0.000 0.436 194 L N 2.978 124.230 121.223 0.048 0.000 2.309 194 L HA 0.612 4.951 4.340 -0.002 0.000 0.261 194 L C 0.527 177.423 176.870 0.044 0.000 1.021 194 L CA -0.341 54.526 54.840 0.045 0.000 0.823 194 L CB 2.272 44.362 42.059 0.052 0.000 1.366 194 L HN 0.804 nan 8.230 nan 0.000 0.423 195 S N 0.059 115.783 115.700 0.040 0.000 2.576 195 S HA 0.090 4.559 4.470 -0.002 0.000 0.272 195 S C 0.848 175.475 174.600 0.045 0.000 1.352 195 S CA -0.214 58.009 58.200 0.038 0.000 1.021 195 S CB 0.822 64.042 63.200 0.033 0.000 0.887 195 S HN 0.541 nan 8.310 nan 0.000 0.542 196 E N 1.528 121.753 120.200 0.043 0.000 2.118 196 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 196 E C 2.122 178.753 176.600 0.052 0.000 0.992 196 E CA 1.778 58.208 56.400 0.049 0.000 0.804 196 E CB -0.537 29.189 29.700 0.043 0.000 0.741 196 E HN 0.800 nan 8.360 nan 0.000 0.458 197 Q N 0.170 119.996 119.800 0.043 0.000 2.172 197 Q HA -0.035 4.304 4.340 -0.002 0.000 0.200 197 Q C 1.814 177.843 176.000 0.048 0.000 0.964 197 Q CA 1.175 57.003 55.803 0.041 0.000 0.855 197 Q CB 0.008 28.764 28.738 0.030 0.000 0.918 197 Q HN 0.326 nan 8.270 nan 0.000 0.444 198 E N -0.289 119.941 120.200 0.050 0.000 2.385 198 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 198 E C 1.407 178.053 176.600 0.076 0.000 1.013 198 E CA -0.105 56.329 56.400 0.057 0.000 0.866 198 E CB 0.163 29.891 29.700 0.048 0.000 0.832 198 E HN 0.193 nan 8.360 nan 0.000 0.500 199 L N 0.821 122.093 121.223 0.081 0.000 1.955 199 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 199 L C 1.943 178.891 176.870 0.129 0.000 1.072 199 L CA 1.815 56.712 54.840 0.096 0.000 0.755 199 L CB -0.530 41.587 42.059 0.097 0.000 0.888 199 L HN 0.173 nan 8.230 nan 0.000 0.432 200 L N -0.706 120.610 121.223 0.154 0.000 2.046 200 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 200 L C -0.079 176.979 176.870 0.313 0.000 1.077 200 L CA 1.222 56.209 54.840 0.244 0.000 0.747 200 L CB -1.925 40.291 42.059 0.261 0.000 0.896 200 L HN 0.251 nan 8.230 nan 0.000 0.432 201 P HA -0.223 nan 4.420 nan 0.000 0.216 201 P C 1.418 178.835 177.300 0.194 0.000 1.154 201 P CA 1.322 64.524 63.100 0.170 0.000 0.865 201 P CB -0.005 31.746 31.700 0.086 0.000 0.789 202 R N 0.111 120.697 120.500 0.144 0.000 2.075 202 R HA 0.009 4.348 4.340 -0.002 0.000 0.232 202 R C 2.058 178.425 176.300 0.111 0.000 1.126 202 R CA 1.839 58.006 56.100 0.111 0.000 0.963 202 R CB -1.543 28.805 30.300 0.080 0.000 0.858 202 R HN 0.039 nan 8.270 nan 0.000 0.435 203 A N -0.543 122.348 122.820 0.118 0.000 1.883 203 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 203 A C 2.117 179.688 177.584 -0.022 0.000 1.186 203 A CA 1.550 53.609 52.037 0.036 0.000 0.624 203 A CB -1.171 17.840 19.000 0.019 0.000 0.822 203 A HN 0.563 nan 8.150 nan 0.000 0.444 204 W N -0.147 121.170 121.300 0.030 0.000 2.355 204 W HA -0.129 4.530 4.660 -0.002 0.000 0.309 204 W C 2.395 178.923 176.519 0.016 0.000 1.206 204 W CA 1.675 59.033 57.345 0.023 0.000 1.284 204 W CB -0.217 29.256 29.460 0.021 0.000 1.145 204 W HN 0.573 nan 8.180 nan 0.000 0.502 205 E N 0.269 120.617 120.200 0.246 0.000 2.058 205 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 205 E C 2.053 178.700 176.600 0.077 0.000 0.997 205 E CA 1.646 58.133 56.400 0.146 0.000 0.801 205 E CB -0.482 29.284 29.700 0.109 0.000 0.746 205 E HN 0.248 nan 8.360 nan 0.000 0.450 206 L N 0.354 121.605 121.223 0.046 0.000 2.017 206 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 206 L C 2.716 179.572 176.870 -0.024 0.000 1.073 206 L CA 1.126 55.970 54.840 0.006 0.000 0.745 206 L CB -0.488 41.569 42.059 -0.004 0.000 0.894 206 L HN 0.253 nan 8.230 nan 0.000 0.432 207 A N -0.325 122.455 122.820 -0.068 0.000 1.877 207 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 207 A C 2.389 179.930 177.584 -0.071 0.000 1.186 207 A CA 1.263 53.222 52.037 -0.129 0.000 0.620 207 A CB -0.424 18.389 19.000 -0.311 0.000 0.822 207 A HN 0.243 nan 8.150 nan 0.000 0.443 208 R N -0.760 119.741 120.500 0.002 0.000 2.083 208 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 208 R C 2.414 178.729 176.300 0.025 0.000 1.137 208 R CA 1.467 57.597 56.100 0.052 0.000 0.951 208 R CB -1.285 29.090 30.300 0.125 0.000 0.851 208 R HN 0.547 nan 8.270 nan 0.000 0.434 209 G N 1.007 109.820 108.800 0.021 0.000 2.422 209 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 209 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 209 G C 1.606 176.503 174.900 -0.005 0.000 1.146 209 G CA 0.472 45.579 45.100 0.011 0.000 0.769 209 G HN 0.226 nan 8.290 nan 0.000 0.547 210 I N 1.216 121.775 120.570 -0.017 0.000 2.252 210 I HA -0.109 4.060 4.170 -0.002 0.000 0.245 210 I C 3.227 179.325 176.117 -0.032 0.000 1.102 210 I CA 0.838 62.121 61.300 -0.028 0.000 1.385 210 I CB -0.147 37.828 38.000 -0.041 0.000 1.064 210 I HN 0.235 nan 8.210 nan 0.000 0.414 211 A N 0.253 123.054 122.820 -0.033 0.000 2.019 211 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 211 A C 2.091 179.662 177.584 -0.021 0.000 1.164 211 A CA 1.485 53.503 52.037 -0.032 0.000 0.644 211 A CB -0.502 18.480 19.000 -0.031 0.000 0.805 211 A HN 0.458 nan 8.150 nan 0.000 0.449 212 E N -0.039 120.154 120.200 -0.012 0.000 2.435 212 E HA -0.017 4.332 4.350 -0.002 0.000 0.195 212 E C 0.099 176.690 176.600 -0.015 0.000 1.029 212 E CA -0.010 56.385 56.400 -0.008 0.000 0.865 212 E CB 0.153 29.853 29.700 0.001 0.000 0.833 212 E HN 0.358 nan 8.360 nan 0.000 0.510 213 K N 1.685 122.073 120.400 -0.021 0.000 2.276 213 K HA 0.134 4.453 4.320 -0.002 0.000 0.259 213 K C -2.321 174.258 176.600 -0.035 0.000 1.001 213 K CA -1.647 54.624 56.287 -0.025 0.000 0.927 213 K CB -0.461 32.023 32.500 -0.028 0.000 0.969 213 K HN -0.114 nan 8.250 nan 0.000 0.490 214 P HA -0.056 nan 4.420 nan 0.000 0.266 214 P C 0.982 178.237 177.300 -0.075 0.000 1.195 214 P CA -0.225 62.846 63.100 -0.049 0.000 0.768 214 P CB 0.393 32.066 31.700 -0.045 0.000 0.838 215 L N 4.387 125.560 121.223 -0.083 0.000 1.976 215 L HA -0.244 4.095 4.340 -0.002 0.000 0.223 215 L C 1.853 178.611 176.870 -0.186 0.000 1.081 215 L CA 2.086 56.859 54.840 -0.110 0.000 0.784 215 L CB -1.217 40.783 42.059 -0.098 0.000 0.896 215 L HN 0.358 nan 8.230 nan 0.000 0.438 216 L N -0.919 120.158 121.223 -0.244 0.000 2.156 216 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 216 L C 2.672 179.296 176.870 -0.410 0.000 1.095 216 L CA 0.873 55.421 54.840 -0.487 0.000 0.770 216 L CB -0.894 40.863 42.059 -0.503 0.000 0.914 216 L HN 0.466 nan 8.230 nan 0.000 0.439 217 A N 0.573 123.283 122.820 -0.183 0.000 1.902 217 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 217 A C 2.445 179.994 177.584 -0.060 0.000 1.181 217 A CA 1.874 53.863 52.037 -0.080 0.000 0.623 217 A CB -0.544 18.430 19.000 -0.043 0.000 0.818 217 A HN 0.397 nan 8.150 nan 0.000 0.443 218 R N -0.480 119.971 120.500 -0.082 0.000 2.066 218 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 218 R C 2.323 178.592 176.300 -0.051 0.000 1.131 218 R CA 1.484 57.549 56.100 -0.058 0.000 0.955 218 R CB -0.277 29.985 30.300 -0.063 0.000 0.851 218 R HN 0.505 nan 8.270 nan 0.000 0.432 219 R N -0.688 119.751 120.500 -0.102 0.000 2.075 219 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 219 R C 2.201 178.567 176.300 0.111 0.000 1.126 219 R CA 1.783 57.851 56.100 -0.053 0.000 0.963 219 R CB -0.383 29.835 30.300 -0.137 0.000 0.858 219 R HN 0.421 nan 8.270 nan 0.000 0.435 220 Y N 0.197 120.483 120.300 -0.022 0.000 2.439 220 Y HA -0.069 4.480 4.550 -0.002 0.000 0.292 220 Y C 2.551 178.437 175.900 -0.025 0.000 1.130 220 Y CA -0.156 57.930 58.100 -0.022 0.000 1.254 220 Y CB -0.052 38.397 38.460 -0.018 0.000 1.000 220 Y HN 0.174 nan 8.280 nan 0.000 0.554 221 A N 1.014 123.905 122.820 0.119 0.000 1.877 221 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 221 A C 2.092 179.695 177.584 0.031 0.000 1.186 221 A CA 1.998 54.067 52.037 0.053 0.000 0.620 221 A CB -0.624 18.389 19.000 0.021 0.000 0.822 221 A HN 0.362 nan 8.150 nan 0.000 0.443 222 R N 0.248 120.764 120.500 0.027 0.000 2.083 222 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 222 R C 2.126 178.431 176.300 0.008 0.000 1.137 222 R CA 2.376 58.479 56.100 0.005 0.000 0.951 222 R CB -0.517 29.781 30.300 -0.005 0.000 0.851 222 R HN 0.512 nan 8.270 nan 0.000 0.434 223 K N -0.189 120.235 120.400 0.040 0.000 2.057 223 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 223 K C 1.809 178.399 176.600 -0.017 0.000 1.049 223 K CA 1.696 57.991 56.287 0.013 0.000 0.931 223 K CB -0.067 32.451 32.500 0.031 0.000 0.714 223 K HN 0.255 nan 8.250 nan 0.000 0.440 224 V N -1.101 118.809 119.914 -0.008 0.000 2.970 224 V HA -0.050 4.069 4.120 -0.002 0.000 0.260 224 V C 1.673 177.754 176.094 -0.021 0.000 1.100 224 V CA 1.153 63.439 62.300 -0.024 0.000 1.122 224 V CB -0.395 31.418 31.823 -0.017 0.000 0.721 224 V HN 0.195 nan 8.190 nan 0.000 0.483 225 L N 1.322 122.535 121.223 -0.016 0.000 2.446 225 L HA 0.084 4.423 4.340 -0.002 0.000 0.219 225 L C 2.314 179.169 176.870 -0.025 0.000 1.116 225 L CA 1.248 56.076 54.840 -0.020 0.000 0.844 225 L CB -0.254 41.793 42.059 -0.020 0.000 0.970 225 L HN 0.593 nan 8.230 nan 0.000 0.457 226 T N -4.784 109.749 114.554 -0.035 0.000 3.145 226 T HA 0.115 4.464 4.350 -0.002 0.000 0.255 226 T C 1.753 176.419 174.700 -0.057 0.000 1.039 226 T CA -0.478 61.593 62.100 -0.049 0.000 0.928 226 T CB 0.091 68.922 68.868 -0.063 0.000 1.029 226 T HN 0.034 nan 8.240 nan 0.000 0.554 227 R N 1.334 121.807 120.500 -0.046 0.000 2.094 227 R HA -0.111 4.228 4.340 -0.002 0.000 0.239 227 R C 2.385 178.649 176.300 -0.060 0.000 1.137 227 R CA 1.828 57.899 56.100 -0.050 0.000 0.943 227 R CB -0.710 29.566 30.300 -0.040 0.000 0.850 227 R HN 0.430 nan 8.270 nan 0.000 0.433 228 Q N 0.740 120.513 119.800 -0.045 0.000 2.119 228 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 228 Q C 1.931 177.825 176.000 -0.177 0.000 0.972 228 Q CA 1.080 56.850 55.803 -0.055 0.000 0.847 228 Q CB -0.403 28.360 28.738 0.042 0.000 0.903 228 Q HN 0.172 nan 8.270 nan 0.000 0.433 229 L N 0.305 121.394 121.223 -0.222 0.000 2.046 229 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 229 L C 2.026 178.752 176.870 -0.241 0.000 1.077 229 L CA 1.794 56.413 54.840 -0.368 0.000 0.747 229 L CB -0.448 41.452 42.059 -0.264 0.000 0.896 229 L HN 0.138 nan 8.230 nan 0.000 0.432 230 R N -1.078 119.329 120.500 -0.155 0.000 2.096 230 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 230 R C 2.413 178.648 176.300 -0.108 0.000 1.127 230 R CA 1.538 57.567 56.100 -0.119 0.000 0.968 230 R CB -0.348 29.899 30.300 -0.087 0.000 0.861 230 R HN 0.313 nan 8.270 nan 0.000 0.440 231 R N 0.413 120.850 120.500 -0.105 0.000 2.073 231 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 231 R C 2.197 178.442 176.300 -0.091 0.000 1.134 231 R CA 1.419 57.470 56.100 -0.082 0.000 0.952 231 R CB -0.422 29.837 30.300 -0.067 0.000 0.850 231 R HN 0.129 nan 8.270 nan 0.000 0.433 232 V N 0.354 120.187 119.914 -0.136 0.000 2.453 232 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 232 V C 2.120 178.135 176.094 -0.133 0.000 1.048 232 V CA 1.839 64.057 62.300 -0.136 0.000 1.049 232 V CB -0.106 31.603 31.823 -0.189 0.000 0.672 232 V HN 0.428 nan 8.190 nan 0.000 0.457 233 M N 0.508 120.011 119.600 -0.161 0.000 2.080 233 M HA -0.155 4.324 4.480 -0.002 0.000 0.260 233 M C 1.967 178.223 176.300 -0.073 0.000 1.068 233 M CA 2.564 57.783 55.300 -0.134 0.000 1.109 233 M CB -0.641 31.874 32.600 -0.141 0.000 1.342 233 M HN 0.478 nan 8.290 nan 0.000 0.405 234 E N -0.101 120.060 120.200 -0.064 0.000 2.085 234 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 234 E C 1.823 178.413 176.600 -0.016 0.000 0.994 234 E CA 1.954 58.333 56.400 -0.035 0.000 0.801 234 E CB -0.521 29.157 29.700 -0.036 0.000 0.743 234 E HN 0.519 nan 8.360 nan 0.000 0.453 235 A N 0.294 123.100 122.820 -0.023 0.000 1.902 235 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 235 A C 1.580 179.179 177.584 0.024 0.000 1.181 235 A CA 2.062 54.097 52.037 -0.003 0.000 0.623 235 A CB -0.281 18.711 19.000 -0.013 0.000 0.818 235 A HN 0.311 nan 8.150 nan 0.000 0.443 236 D N -2.141 118.279 120.400 0.034 0.000 2.489 236 D HA 0.099 4.738 4.640 -0.002 0.000 0.231 236 D C 1.575 178.017 176.300 0.237 0.000 1.114 236 D CA -0.054 54.015 54.000 0.115 0.000 0.842 236 D CB 0.024 40.890 40.800 0.110 0.000 1.133 236 D HN 0.261 nan 8.370 nan 0.000 0.506 237 L N 1.303 122.598 121.223 0.120 0.000 1.970 237 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 237 L C 2.006 178.996 176.870 0.201 0.000 1.071 237 L CA 1.912 56.846 54.840 0.157 0.000 0.751 237 L CB -0.797 41.289 42.059 0.046 0.000 0.889 237 L HN -0.172 nan 8.230 nan 0.000 0.432 238 S N -0.363 115.413 115.700 0.127 0.000 2.382 238 S HA -0.188 4.281 4.470 -0.002 0.000 0.228 238 S C 1.939 176.614 174.600 0.125 0.000 1.027 238 S CA 1.493 59.763 58.200 0.118 0.000 0.991 238 S CB -0.649 62.603 63.200 0.086 0.000 0.823 238 S HN 0.545 nan 8.310 nan 0.000 0.469 239 L N 1.552 122.852 121.223 0.129 0.000 2.012 239 L HA -0.130 4.208 4.340 -0.002 0.000 0.210 239 L C 2.375 179.344 176.870 0.164 0.000 1.073 239 L CA 1.803 56.736 54.840 0.155 0.000 0.748 239 L CB -1.021 41.102 42.059 0.106 0.000 0.891 239 L HN 0.406 nan 8.230 nan 0.000 0.431 240 G N -0.142 108.673 108.800 0.025 0.000 2.440 240 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 240 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 240 G C 1.545 176.440 174.900 -0.008 0.000 1.154 240 G CA 1.110 46.073 45.100 -0.228 0.000 0.767 240 G HN 0.406 nan 8.290 nan 0.000 0.552 241 L N 0.498 121.786 121.223 0.108 0.000 2.109 241 L HA 0.042 4.381 4.340 -0.002 0.000 0.207 241 L C 3.368 180.271 176.870 0.055 0.000 1.086 241 L CA 0.919 55.843 54.840 0.140 0.000 0.760 241 L CB -0.260 41.924 42.059 0.208 0.000 0.910 241 L HN 0.304 nan 8.230 nan 0.000 0.437 242 A N -0.715 122.131 122.820 0.043 0.000 1.898 242 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 242 A C 1.956 179.435 177.584 -0.174 0.000 1.181 242 A CA 1.492 53.492 52.037 -0.061 0.000 0.620 242 A CB -0.734 18.230 19.000 -0.060 0.000 0.819 242 A HN 0.415 nan 8.150 nan 0.000 0.442 243 H N -0.666 118.330 119.070 -0.124 0.000 2.353 243 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 243 H C 2.058 177.265 175.328 -0.202 0.000 1.090 243 H CA 1.651 57.612 56.048 -0.146 0.000 1.327 243 H CB -0.038 29.646 29.762 -0.129 0.000 1.383 243 H HN 0.710 nan 8.280 nan 0.000 0.508 244 E N 0.500 120.643 120.200 -0.095 0.000 2.058 244 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 244 E C 2.342 178.589 176.600 -0.589 0.000 0.997 244 E CA 1.004 57.282 56.400 -0.203 0.000 0.801 244 E CB -0.114 29.542 29.700 -0.073 0.000 0.746 244 E HN 0.484 nan 8.360 nan 0.000 0.450 245 A N 1.143 123.454 122.820 -0.848 0.000 1.877 245 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 245 A C 2.254 179.306 177.584 -0.887 0.000 1.186 245 A CA 1.277 52.378 52.037 -1.559 0.000 0.620 245 A CB -0.775 17.681 19.000 -0.908 0.000 0.822 245 A HN 0.339 nan 8.150 nan 0.000 0.443 246 L N -0.783 120.157 121.223 -0.472 0.000 2.013 246 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 246 L C 3.129 179.862 176.870 -0.228 0.000 1.073 246 L CA 1.338 56.005 54.840 -0.289 0.000 0.753 246 L CB -0.513 41.414 42.059 -0.220 0.000 0.890 246 L HN 0.465 nan 8.230 nan 0.000 0.432 247 A N -0.440 122.257 122.820 -0.206 0.000 1.933 247 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 247 A C 2.471 179.986 177.584 -0.116 0.000 1.175 247 A CA 1.699 53.666 52.037 -0.118 0.000 0.628 247 A CB -0.672 18.292 19.000 -0.060 0.000 0.814 247 A HN 0.439 nan 8.150 nan 0.000 0.444 248 A N -0.124 122.579 122.820 -0.196 0.000 1.898 248 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 248 A C 2.070 179.654 177.584 -0.001 0.000 1.181 248 A CA 1.418 53.424 52.037 -0.053 0.000 0.620 248 A CB -0.582 18.454 19.000 0.060 0.000 0.819 248 A HN 0.471 nan 8.150 nan 0.000 0.442 249 I N -0.205 120.307 120.570 -0.097 0.000 2.361 249 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 249 I C 2.073 178.182 176.117 -0.014 0.000 1.133 249 I CA 1.608 62.901 61.300 -0.011 0.000 1.413 249 I CB -0.293 37.674 38.000 -0.055 0.000 1.073 249 I HN 0.279 nan 8.210 nan 0.000 0.424 250 D N 0.784 121.158 120.400 -0.043 0.000 2.178 250 D HA -0.140 4.498 4.640 -0.002 0.000 0.201 250 D C 2.235 178.525 176.300 -0.016 0.000 0.980 250 D CA 1.060 55.042 54.000 -0.030 0.000 0.842 250 D CB 0.009 40.786 40.800 -0.038 0.000 0.948 250 D HN 0.234 nan 8.370 nan 0.000 0.472 251 L N -0.455 120.761 121.223 -0.012 0.000 1.970 251 L HA 0.000 4.339 4.340 -0.002 0.000 0.212 251 L C 1.718 178.586 176.870 -0.003 0.000 1.071 251 L CA 1.252 56.086 54.840 -0.010 0.000 0.751 251 L CB -0.877 41.178 42.059 -0.007 0.000 0.889 251 L HN 0.065 nan 8.230 nan 0.000 0.432 252 G N 0.000 108.809 108.800 0.014 0.000 5.446 252 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 252 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 252 G CA 0.000 45.110 45.100 0.017 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925