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 1o8u_1_F DATA FIRST_RESID 5 DATA SEQUENCE ATPFQEYSQK YENIRLERDG GVLLVTVHTE GKSLVWTSTA HDELAYCFHD DATA SEQUENCE IACDRENKVV ILTGTGPSFC NEIDFTSFNL GTPHDWDEII FEGQRLLNNL DATA SEQUENCE LSIEVPVIAA VNGPVTNHPE 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 0.000 177.657 177.584 0.122 0.000 1.274 5 A CA 0.000 52.098 52.037 0.102 0.000 0.836 5 A CB 0.000 19.049 19.000 0.082 0.000 0.831 6 T N 5.788 120.434 114.554 0.154 0.000 2.749 6 T HA 0.567 4.915 4.350 -0.004 0.000 0.295 6 T C -2.133 172.751 174.700 0.306 0.000 0.936 6 T CA -0.568 61.655 62.100 0.205 0.000 1.060 6 T CB 0.641 69.648 68.868 0.231 0.000 0.904 6 T HN 0.567 nan 8.240 nan 0.000 0.500 7 P HA 0.145 nan 4.420 nan 0.000 0.274 7 P C 0.730 178.115 177.300 0.142 0.000 1.231 7 P CA -0.660 62.565 63.100 0.207 0.000 0.790 7 P CB 0.758 32.525 31.700 0.113 0.000 0.951 8 F N 2.330 122.201 119.950 -0.132 0.000 2.120 8 F HA -0.297 4.228 4.527 -0.003 0.000 0.300 8 F C 2.808 178.343 175.800 -0.442 0.000 1.095 8 F CA 3.145 60.777 58.000 -0.613 0.000 1.249 8 F CB -1.278 37.525 39.000 -0.327 0.000 0.995 8 F HN 0.397 nan 8.300 nan 0.000 0.480 9 Q N 0.295 120.011 119.800 -0.139 0.000 2.135 9 Q HA -0.245 4.093 4.340 -0.004 0.000 0.204 9 Q C 1.997 177.850 176.000 -0.246 0.000 0.981 9 Q CA 2.097 57.795 55.803 -0.176 0.000 0.856 9 Q CB -1.040 27.688 28.738 -0.017 0.000 0.902 9 Q HN 0.746 nan 8.270 nan 0.000 0.425 10 E N -0.771 119.323 120.200 -0.177 0.000 2.021 10 E HA -0.049 4.299 4.350 -0.004 0.000 0.189 10 E C 2.084 178.594 176.600 -0.150 0.000 0.980 10 E CA 1.053 57.380 56.400 -0.122 0.000 0.803 10 E CB -0.256 29.430 29.700 -0.024 0.000 0.766 10 E HN 0.949 nan 8.360 nan 0.000 0.449 11 Y N 1.299 121.517 120.300 -0.136 0.000 2.352 11 Y HA -0.084 4.464 4.550 -0.004 0.000 0.292 11 Y C 2.219 178.031 175.900 -0.146 0.000 1.136 11 Y CA 0.954 58.986 58.100 -0.114 0.000 1.227 11 Y CB -0.918 37.583 38.460 0.067 0.000 0.991 11 Y HN -0.043 nan 8.280 nan 0.000 0.545 12 S N -0.588 114.735 115.700 -0.629 0.000 2.465 12 S HA -0.189 4.279 4.470 -0.004 0.000 0.241 12 S C 1.349 175.817 174.600 -0.221 0.000 1.000 12 S CA 1.270 59.129 58.200 -0.569 0.000 0.964 12 S CB -0.355 62.078 63.200 -1.278 0.000 0.763 12 S HN 0.650 nan 8.310 nan 0.000 0.512 13 Q N 0.575 120.251 119.800 -0.206 0.000 2.189 13 Q HA 0.220 4.558 4.340 -0.004 0.000 0.223 13 Q C 1.302 177.209 176.000 -0.155 0.000 0.828 13 Q CA 0.331 56.052 55.803 -0.136 0.000 0.967 13 Q CB 0.383 29.038 28.738 -0.140 0.000 1.139 13 Q HN 0.948 nan 8.270 nan 0.000 0.497 14 K N -1.069 119.167 120.400 -0.273 0.000 2.404 14 K HA 0.085 4.403 4.320 -0.004 0.000 0.194 14 K C -0.546 175.716 176.600 -0.562 0.000 1.023 14 K CA 0.158 56.169 56.287 -0.459 0.000 1.094 14 K CB 0.352 32.519 32.500 -0.556 0.000 0.841 14 K HN -0.154 nan 8.250 nan 0.000 0.523 15 Y N 2.227 122.511 120.300 -0.027 0.000 2.338 15 Y HA 0.150 4.698 4.550 -0.003 0.000 0.328 15 Y C 0.779 176.648 175.900 -0.051 0.000 0.965 15 Y CA -1.554 56.518 58.100 -0.047 0.000 1.208 15 Y CB 1.758 40.199 38.460 -0.032 0.000 1.132 15 Y HN 0.193 nan 8.280 nan 0.000 0.469 16 E N 0.508 120.734 120.200 0.043 0.000 2.265 16 E HA -0.185 4.163 4.350 -0.004 0.000 0.196 16 E C 0.049 176.565 176.600 -0.140 0.000 0.996 16 E CA 1.369 57.761 56.400 -0.012 0.000 0.832 16 E CB 0.106 29.778 29.700 -0.047 0.000 0.756 16 E HN 0.491 nan 8.360 nan 0.000 0.491 17 N N 0.418 118.993 118.700 -0.208 0.000 2.214 17 N HA 0.243 4.981 4.740 -0.004 0.000 0.214 17 N C -0.544 174.741 175.510 -0.375 0.000 1.132 17 N CA 0.188 52.949 53.050 -0.482 0.000 0.856 17 N CB 1.098 39.389 38.487 -0.327 0.000 1.020 17 N HN 0.227 nan 8.380 nan 0.000 0.509 18 I N 0.868 121.391 120.570 -0.078 0.000 2.531 18 I HA 0.240 4.408 4.170 -0.004 0.000 0.283 18 I C -0.132 176.112 176.117 0.213 0.000 1.083 18 I CA -0.713 60.625 61.300 0.064 0.000 1.071 18 I CB 2.090 40.061 38.000 -0.048 0.000 1.210 18 I HN -0.246 nan 8.210 nan 0.000 0.450 19 R N 6.475 127.140 120.500 0.275 0.000 2.390 19 R HA 0.686 5.024 4.340 -0.004 0.000 0.291 19 R C -1.447 174.951 176.300 0.163 0.000 1.070 19 R CA -0.128 56.083 56.100 0.186 0.000 1.014 19 R CB 0.763 31.124 30.300 0.101 0.000 1.007 19 R HN 0.632 nan 8.270 nan 0.000 0.466 20 L N 4.353 125.667 121.223 0.152 0.000 2.457 20 L HA 0.392 4.730 4.340 -0.004 0.000 0.266 20 L C -0.993 176.021 176.870 0.240 0.000 0.979 20 L CA -0.329 54.632 54.840 0.200 0.000 0.857 20 L CB 1.997 44.171 42.059 0.192 0.000 1.213 20 L HN 0.693 nan 8.230 nan 0.000 0.418 21 E N 3.218 123.594 120.200 0.293 0.000 2.224 21 E HA 0.528 4.876 4.350 -0.004 0.000 0.265 21 E C -1.052 175.738 176.600 0.316 0.000 0.878 21 E CA -0.848 55.740 56.400 0.314 0.000 0.759 21 E CB 3.116 32.960 29.700 0.240 0.000 1.164 21 E HN 0.326 nan 8.360 nan 0.000 0.414 22 R N 2.231 122.887 120.500 0.259 0.000 2.534 22 R HA 0.383 4.721 4.340 -0.004 0.000 0.301 22 R C -1.655 174.696 176.300 0.084 0.000 0.961 22 R CA -0.521 55.621 56.100 0.070 0.000 0.871 22 R CB 1.222 31.318 30.300 -0.340 0.000 1.170 22 R HN 0.516 nan 8.270 nan 0.000 0.446 23 D N 2.060 122.564 120.400 0.173 0.000 2.863 23 D HA 0.316 4.954 4.640 -0.004 0.000 0.245 23 D C -0.081 176.302 176.300 0.139 0.000 1.211 23 D CA 0.286 54.368 54.000 0.136 0.000 0.888 23 D CB 1.549 42.428 40.800 0.132 0.000 1.483 23 D HN 0.743 nan 8.370 nan 0.000 0.533 24 G N 2.696 111.529 108.800 0.054 0.000 2.395 24 G HA2 0.008 3.966 3.960 -0.004 0.000 0.300 24 G HA3 0.008 3.966 3.960 -0.004 0.000 0.300 24 G C 1.157 176.079 174.900 0.035 0.000 0.998 24 G CA 0.815 45.941 45.100 0.042 0.000 1.046 24 G HN 1.672 nan 8.290 nan 0.000 0.513 25 G N -3.011 105.785 108.800 -0.006 0.000 2.212 25 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.266 25 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.266 25 G C 0.555 175.447 174.900 -0.014 0.000 0.978 25 G CA 0.629 45.712 45.100 -0.027 0.000 0.632 25 G HN 1.696 nan 8.290 nan 0.000 0.537 26 V N 1.661 121.595 119.914 0.033 0.000 2.408 26 V HA 0.549 4.667 4.120 -0.004 0.000 0.267 26 V C 0.479 176.559 176.094 -0.022 0.000 1.047 26 V CA -0.355 61.932 62.300 -0.022 0.000 0.937 26 V CB 1.390 33.196 31.823 -0.029 0.000 0.999 26 V HN 0.424 nan 8.190 nan 0.000 0.472 27 L N 6.851 128.049 121.223 -0.043 0.000 2.257 27 L HA 0.526 4.864 4.340 -0.004 0.000 0.290 27 L C -0.526 176.336 176.870 -0.014 0.000 1.044 27 L CA -0.148 54.714 54.840 0.036 0.000 0.810 27 L CB 1.225 43.348 42.059 0.105 0.000 1.193 27 L HN 0.618 nan 8.230 nan 0.000 0.425 28 L N 6.675 127.925 121.223 0.044 0.000 2.257 28 L HA 0.505 4.843 4.340 -0.004 0.000 0.290 28 L C -0.899 176.047 176.870 0.128 0.000 1.044 28 L CA 0.017 54.881 54.840 0.040 0.000 0.810 28 L CB 1.300 43.444 42.059 0.140 0.000 1.193 28 L HN 0.398 nan 8.230 nan 0.000 0.425 29 V N 4.609 124.590 119.914 0.111 0.000 2.328 29 V HA 0.459 4.577 4.120 -0.004 0.000 0.278 29 V C 0.006 176.166 176.094 0.111 0.000 1.021 29 V CA -0.379 62.002 62.300 0.135 0.000 0.838 29 V CB 1.311 33.228 31.823 0.157 0.000 0.999 29 V HN 0.842 nan 8.190 nan 0.000 0.447 30 T N 4.710 119.332 114.554 0.113 0.000 2.791 30 T HA 0.483 4.831 4.350 -0.004 0.000 0.288 30 T C -0.137 174.626 174.700 0.107 0.000 0.999 30 T CA -0.420 61.734 62.100 0.090 0.000 0.952 30 T CB 1.476 70.402 68.868 0.097 0.000 0.938 30 T HN 0.610 nan 8.240 nan 0.000 0.444 31 V N 2.300 122.210 119.914 -0.006 0.000 2.686 31 V HA 0.921 5.039 4.120 -0.004 0.000 0.295 31 V C -0.494 175.615 176.094 0.025 0.000 1.057 31 V CA -0.574 61.699 62.300 -0.045 0.000 1.012 31 V CB 0.649 32.388 31.823 -0.141 0.000 1.006 31 V HN 1.156 nan 8.190 nan 0.000 0.477 32 H N 0.059 119.096 119.070 -0.056 0.000 3.005 32 H HA 0.638 5.191 4.556 -0.004 0.000 0.311 32 H C -1.209 174.107 175.328 -0.019 0.000 1.366 32 H CA -0.416 55.612 56.048 -0.033 0.000 1.210 32 H CB 1.269 31.019 29.762 -0.019 0.000 1.894 32 H HN 0.588 nan 8.280 nan 0.000 0.520 33 T N 2.508 117.083 114.554 0.035 0.000 2.864 33 T HA 0.270 4.617 4.350 -0.004 0.000 0.310 33 T C -0.488 174.308 174.700 0.159 0.000 1.040 33 T CA -0.535 61.569 62.100 0.007 0.000 0.977 33 T CB 0.427 69.291 68.868 -0.006 0.000 0.976 33 T HN 0.791 nan 8.240 nan 0.000 0.459 34 E N 1.894 122.238 120.200 0.240 0.000 2.297 34 E HA -0.244 4.104 4.350 -0.004 0.000 0.228 34 E C 1.117 177.801 176.600 0.139 0.000 1.213 34 E CA 0.624 57.131 56.400 0.178 0.000 0.712 34 E CB -1.442 28.304 29.700 0.077 0.000 1.202 34 E HN 1.208 nan 8.360 nan 0.000 0.376 35 G N -1.796 107.105 108.800 0.169 0.000 2.180 35 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.263 35 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.263 35 G C 0.328 175.251 174.900 0.039 0.000 0.989 35 G CA 1.465 46.549 45.100 -0.028 0.000 0.692 35 G HN 0.774 nan 8.290 nan 0.000 0.526 36 K N -0.255 120.199 120.400 0.091 0.000 2.354 36 K HA 0.892 5.209 4.320 -0.004 0.000 0.238 36 K C 0.815 177.465 176.600 0.083 0.000 1.068 36 K CA 0.313 56.640 56.287 0.067 0.000 0.925 36 K CB 0.228 32.760 32.500 0.054 0.000 1.286 36 K HN 0.918 nan 8.250 nan 0.000 0.500 37 S N 0.642 116.379 115.700 0.061 0.000 2.563 37 S HA 0.128 4.596 4.470 -0.004 0.000 0.294 37 S C 0.442 175.075 174.600 0.055 0.000 1.279 37 S CA -0.331 57.901 58.200 0.053 0.000 1.069 37 S CB -0.162 63.070 63.200 0.055 0.000 0.828 37 S HN 0.606 nan 8.310 nan 0.000 0.497 38 L N 5.369 126.614 121.223 0.036 0.000 2.578 38 L HA 0.079 4.417 4.340 -0.004 0.000 0.279 38 L C -0.501 176.427 176.870 0.097 0.000 1.227 38 L CA 0.597 55.463 54.840 0.042 0.000 0.900 38 L CB 0.124 42.205 42.059 0.037 0.000 1.144 38 L HN 0.436 nan 8.230 nan 0.000 0.496 39 V N 6.823 126.784 119.914 0.079 0.000 2.364 39 V HA 0.095 4.213 4.120 -0.004 0.000 0.272 39 V C 0.074 176.266 176.094 0.163 0.000 1.036 39 V CA -0.737 61.631 62.300 0.113 0.000 0.880 39 V CB 0.818 32.675 31.823 0.057 0.000 0.991 39 V HN 0.791 nan 8.190 nan 0.000 0.460 40 W N 5.816 127.137 121.300 0.034 0.000 2.322 40 W HA 0.307 4.966 4.660 -0.003 0.000 0.328 40 W C 0.249 176.822 176.519 0.090 0.000 1.395 40 W CA 0.440 57.834 57.345 0.081 0.000 1.267 40 W CB 1.043 30.568 29.460 0.109 0.000 1.259 40 W HN 0.743 nan 8.180 nan 0.000 0.560 41 T N 0.915 115.202 114.554 -0.445 0.000 2.864 41 T HA 0.131 4.479 4.350 -0.004 0.000 0.299 41 T C 0.622 174.799 174.700 -0.873 0.000 1.166 41 T CA -0.460 61.317 62.100 -0.538 0.000 1.007 41 T CB 1.592 70.215 68.868 -0.410 0.000 1.219 41 T HN 0.327 nan 8.240 nan 0.000 0.506 42 S N 0.330 115.195 115.700 -1.391 0.000 2.380 42 S HA -0.165 4.303 4.470 -0.004 0.000 0.229 42 S C 1.948 176.269 174.600 -0.464 0.000 1.043 42 S CA 2.583 60.198 58.200 -0.976 0.000 1.038 42 S CB -1.177 61.467 63.200 -0.926 0.000 0.872 42 S HN 0.832 nan 8.310 nan 0.000 0.456 43 T N 1.768 116.068 114.554 -0.423 0.000 2.708 43 T HA -0.022 4.326 4.350 -0.004 0.000 0.266 43 T C 2.047 176.576 174.700 -0.284 0.000 1.037 43 T CA 1.380 63.314 62.100 -0.277 0.000 1.146 43 T CB -0.690 68.034 68.868 -0.240 0.000 0.865 43 T HN 0.539 nan 8.240 nan 0.000 0.435 44 A N 1.513 124.079 122.820 -0.424 0.000 1.902 44 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 44 A C 2.144 179.398 177.584 -0.549 0.000 1.181 44 A CA 1.854 53.598 52.037 -0.488 0.000 0.623 44 A CB -0.984 17.651 19.000 -0.608 0.000 0.818 44 A HN 0.654 nan 8.150 nan 0.000 0.443 45 H N 0.412 118.994 119.070 -0.813 0.000 2.289 45 H HA -0.169 4.385 4.556 -0.004 0.000 0.296 45 H C 1.362 176.576 175.328 -0.189 0.000 1.091 45 H CA 2.225 57.991 56.048 -0.471 0.000 1.274 45 H CB -0.267 29.373 29.762 -0.204 0.000 1.364 45 H HN 0.394 nan 8.280 nan 0.000 0.490 46 D N 0.428 120.891 120.400 0.106 0.000 2.144 46 D HA -0.092 4.546 4.640 -0.004 0.000 0.200 46 D C 2.311 178.691 176.300 0.133 0.000 0.978 46 D CA 0.764 54.873 54.000 0.182 0.000 0.833 46 D CB -0.280 40.647 40.800 0.213 0.000 0.961 46 D HN 0.577 nan 8.370 nan 0.000 0.470 47 E N 0.157 120.345 120.200 -0.020 0.000 2.085 47 E HA -0.126 4.222 4.350 -0.004 0.000 0.194 47 E C 2.250 178.630 176.600 -0.367 0.000 0.994 47 E CA 0.446 56.809 56.400 -0.063 0.000 0.801 47 E CB -0.074 29.585 29.700 -0.070 0.000 0.743 47 E HN 0.269 nan 8.360 nan 0.000 0.453 48 L N 0.389 121.352 121.223 -0.434 0.000 2.093 48 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 48 L C 2.515 178.912 176.870 -0.789 0.000 1.085 48 L CA 0.850 55.241 54.840 -0.747 0.000 0.755 48 L CB -0.335 41.344 42.059 -0.633 0.000 0.904 48 L HN 0.132 nan 8.230 nan 0.000 0.435 49 A N -0.615 121.966 122.820 -0.399 0.000 1.877 49 A HA -0.252 4.066 4.320 -0.004 0.000 0.216 49 A C 2.025 179.460 177.584 -0.249 0.000 1.186 49 A CA 1.616 53.492 52.037 -0.268 0.000 0.620 49 A CB -0.886 17.957 19.000 -0.261 0.000 0.822 49 A HN 0.367 nan 8.150 nan 0.000 0.443 50 Y N -1.140 119.084 120.300 -0.126 0.000 2.200 50 Y HA -0.223 4.325 4.550 -0.003 0.000 0.290 50 Y C 2.954 178.829 175.900 -0.042 0.000 1.137 50 Y CA 1.170 59.273 58.100 0.004 0.000 1.163 50 Y CB -0.864 37.682 38.460 0.143 0.000 0.988 50 Y HN 0.483 nan 8.280 nan 0.000 0.518 51 C N -0.219 118.910 119.300 -0.285 0.000 2.429 51 C HA -0.214 4.243 4.460 -0.004 0.000 0.277 51 C C 2.641 177.543 174.990 -0.147 0.000 1.262 51 C CA 0.816 59.558 59.018 -0.461 0.000 1.733 51 C CB -1.591 25.565 27.740 -0.973 0.000 2.010 51 C HN 0.492 nan 8.230 nan 0.000 0.483 52 F N 0.557 120.426 119.950 -0.135 0.000 2.171 52 F HA -0.076 4.449 4.527 -0.003 0.000 0.300 52 F C 2.499 178.247 175.800 -0.087 0.000 1.090 52 F CA 1.766 59.707 58.000 -0.097 0.000 1.293 52 F CB -1.673 37.276 39.000 -0.085 0.000 1.013 52 F HN 0.491 nan 8.300 nan 0.000 0.486 53 H N 0.471 119.571 119.070 0.050 0.000 2.290 53 H HA -0.172 4.382 4.556 -0.004 0.000 0.298 53 H C 1.601 176.896 175.328 -0.055 0.000 1.087 53 H CA 2.118 58.158 56.048 -0.013 0.000 1.291 53 H CB -0.196 29.542 29.762 -0.040 0.000 1.369 53 H HN 0.115 nan 8.280 nan 0.000 0.492 54 D N 0.670 120.972 120.400 -0.163 0.000 2.104 54 D HA -0.136 4.502 4.640 -0.004 0.000 0.194 54 D C 2.565 178.538 176.300 -0.544 0.000 0.994 54 D CA 1.122 54.849 54.000 -0.455 0.000 0.830 54 D CB -0.389 40.005 40.800 -0.677 0.000 0.959 54 D HN 0.465 nan 8.370 nan 0.000 0.452 55 I N 1.086 121.462 120.570 -0.323 0.000 2.208 55 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 55 I C 2.442 178.528 176.117 -0.052 0.000 1.097 55 I CA 1.234 62.495 61.300 -0.066 0.000 1.363 55 I CB -0.203 37.851 38.000 0.090 0.000 1.051 55 I HN -0.060 nan 8.210 nan 0.000 0.413 56 A N -0.559 122.200 122.820 -0.102 0.000 1.930 56 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 56 A C 2.254 179.771 177.584 -0.113 0.000 1.175 56 A CA 1.569 53.548 52.037 -0.097 0.000 0.627 56 A CB -1.017 17.917 19.000 -0.109 0.000 0.815 56 A HN 0.569 nan 8.150 nan 0.000 0.443 57 C N 0.052 119.234 119.300 -0.197 0.000 2.562 57 C HA 0.116 4.574 4.460 -0.004 0.000 0.266 57 C C 0.709 175.678 174.990 -0.035 0.000 1.382 57 C CA -0.054 58.875 59.018 -0.149 0.000 1.742 57 C CB -1.196 26.391 27.740 -0.255 0.000 1.812 57 C HN 0.562 nan 8.230 nan 0.000 0.559 58 D N 0.273 120.681 120.400 0.012 0.000 2.443 58 D HA 0.339 4.977 4.640 -0.004 0.000 0.221 58 D C 1.149 177.495 176.300 0.076 0.000 1.097 58 D CA -0.057 54.012 54.000 0.115 0.000 0.865 58 D CB 0.767 41.751 40.800 0.307 0.000 1.034 58 D HN 0.267 nan 8.370 nan 0.000 0.511 59 R N 3.019 123.548 120.500 0.048 0.000 2.280 59 R HA -0.004 4.334 4.340 -0.004 0.000 0.207 59 R C 1.567 177.874 176.300 0.011 0.000 1.043 59 R CA 1.158 57.270 56.100 0.020 0.000 1.006 59 R CB -0.850 29.457 30.300 0.012 0.000 0.885 59 R HN 0.609 nan 8.270 nan 0.000 0.467 60 E N 0.761 120.972 120.200 0.019 0.000 2.435 60 E HA 0.017 4.365 4.350 -0.004 0.000 0.195 60 E C -0.260 176.320 176.600 -0.033 0.000 1.029 60 E CA -0.349 56.041 56.400 -0.017 0.000 0.865 60 E CB 0.175 29.854 29.700 -0.035 0.000 0.833 60 E HN 0.449 nan 8.360 nan 0.000 0.510 61 N N 1.766 120.469 118.700 0.006 0.000 2.438 61 N HA -0.013 4.725 4.740 -0.004 0.000 0.267 61 N C 0.435 175.939 175.510 -0.009 0.000 1.222 61 N CA 0.460 53.514 53.050 0.007 0.000 0.930 61 N CB 0.998 39.523 38.487 0.063 0.000 1.083 61 N HN 0.110 nan 8.380 nan 0.000 0.476 62 K N 0.559 120.946 120.400 -0.022 0.000 2.284 62 K HA 0.141 4.459 4.320 -0.004 0.000 0.198 62 K C 0.284 176.866 176.600 -0.029 0.000 1.048 62 K CA 0.344 56.615 56.287 -0.026 0.000 0.987 62 K CB 0.750 33.235 32.500 -0.024 0.000 0.800 62 K HN 0.315 nan 8.250 nan 0.000 0.486 63 V N 0.307 120.201 119.914 -0.033 0.000 3.108 63 V HA 0.264 4.381 4.120 -0.004 0.000 0.287 63 V C -2.031 174.027 176.094 -0.060 0.000 1.436 63 V CA -0.887 61.385 62.300 -0.048 0.000 1.001 63 V CB 2.185 33.974 31.823 -0.057 0.000 1.141 63 V HN -0.244 nan 8.190 nan 0.000 0.443 64 V N 6.601 126.479 119.914 -0.060 0.000 2.555 64 V HA 0.619 4.737 4.120 -0.004 0.000 0.302 64 V C -0.251 175.793 176.094 -0.083 0.000 1.038 64 V CA -0.481 61.790 62.300 -0.048 0.000 0.887 64 V CB 1.794 33.613 31.823 -0.006 0.000 0.991 64 V HN 0.723 nan 8.190 nan 0.000 0.434 65 I N 5.148 125.650 120.570 -0.113 0.000 2.378 65 I HA 0.424 4.592 4.170 -0.004 0.000 0.291 65 I C -0.858 175.260 176.117 0.002 0.000 0.992 65 I CA -0.663 60.570 61.300 -0.111 0.000 1.154 65 I CB 1.752 39.588 38.000 -0.274 0.000 1.315 65 I HN 0.369 nan 8.210 nan 0.000 0.448 66 L N 6.708 127.974 121.223 0.072 0.000 2.287 66 L HA 0.672 5.010 4.340 -0.004 0.000 0.287 66 L C -0.264 176.749 176.870 0.239 0.000 1.022 66 L CA 0.533 55.476 54.840 0.172 0.000 0.814 66 L CB 1.465 43.665 42.059 0.236 0.000 1.217 66 L HN 0.673 nan 8.230 nan 0.000 0.420 67 T N 2.393 117.065 114.554 0.198 0.000 2.787 67 T HA 0.834 5.182 4.350 -0.004 0.000 0.297 67 T C -0.291 174.388 174.700 -0.035 0.000 1.221 67 T CA -0.002 62.227 62.100 0.215 0.000 1.006 67 T CB 1.323 70.285 68.868 0.157 0.000 1.328 67 T HN 0.797 nan 8.240 nan 0.000 0.509 68 G N -0.099 108.651 108.800 -0.083 0.000 2.971 68 G HA2 0.670 4.628 3.960 -0.004 0.000 0.235 68 G HA3 0.670 4.628 3.960 -0.004 0.000 0.235 68 G C -0.797 174.089 174.900 -0.024 0.000 1.351 68 G CA -0.340 44.616 45.100 -0.240 0.000 1.039 68 G HN 0.805 nan 8.290 nan 0.000 0.563 69 T N -2.332 112.218 114.554 -0.007 0.000 2.883 69 T HA 0.629 4.977 4.350 -0.004 0.000 0.301 69 T C 0.276 175.002 174.700 0.042 0.000 1.158 69 T CA 1.395 63.516 62.100 0.035 0.000 1.007 69 T CB 0.943 69.832 68.868 0.036 0.000 1.186 69 T HN 2.424 nan 8.240 nan 0.000 0.499 70 G N 3.992 112.819 108.800 0.045 0.000 2.642 70 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.231 70 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.231 70 G C -2.072 172.858 174.900 0.050 0.000 1.338 70 G CA -0.059 45.067 45.100 0.043 0.000 0.883 70 G HN 0.694 nan 8.290 nan 0.000 0.570 71 P HA 0.176 nan 4.420 nan 0.000 0.221 71 P C 0.766 178.099 177.300 0.054 0.000 1.150 71 P CA 1.529 64.656 63.100 0.045 0.000 0.800 71 P CB 0.131 31.854 31.700 0.037 0.000 0.787 72 S N -1.565 114.175 115.700 0.065 0.000 2.532 72 S HA 0.361 4.828 4.470 -0.004 0.000 0.301 72 S C 0.134 174.813 174.600 0.132 0.000 1.083 72 S CA -0.571 57.683 58.200 0.089 0.000 1.025 72 S CB 1.143 64.391 63.200 0.080 0.000 1.056 72 S HN -0.061 nan 8.310 nan 0.000 0.494 73 F N 1.630 121.586 119.950 0.011 0.000 2.074 73 F HA 0.202 4.727 4.527 -0.003 0.000 0.293 73 F C 0.943 176.786 175.800 0.071 0.000 1.116 73 F CA 0.745 58.768 58.000 0.038 0.000 1.212 73 F CB 0.231 39.237 39.000 0.010 0.000 0.998 73 F HN 0.567 nan 8.300 nan 0.000 0.471 74 C N 2.698 122.207 119.300 0.347 0.000 3.044 74 C HA 0.316 4.773 4.460 -0.004 0.000 0.382 74 C C -0.448 174.640 174.990 0.164 0.000 1.071 74 C CA -0.337 58.814 59.018 0.223 0.000 1.296 74 C CB -0.623 27.282 27.740 0.276 0.000 1.730 74 C HN 0.629 nan 8.230 nan 0.000 0.513 75 N N 1.829 120.598 118.700 0.115 0.000 2.299 75 N HA 0.205 4.943 4.740 -0.004 0.000 0.246 75 N C -0.605 174.949 175.510 0.073 0.000 1.254 75 N CA -0.002 53.092 53.050 0.074 0.000 0.879 75 N CB 0.641 39.157 38.487 0.049 0.000 1.214 75 N HN 0.570 nan 8.380 nan 0.000 0.510 76 E N 0.267 120.527 120.200 0.100 0.000 2.343 76 E HA 0.605 4.953 4.350 -0.004 0.000 0.270 76 E C -1.162 175.521 176.600 0.139 0.000 0.895 76 E CA -0.806 55.654 56.400 0.101 0.000 0.767 76 E CB 2.811 32.564 29.700 0.090 0.000 1.248 76 E HN 0.388 nan 8.360 nan 0.000 0.440 77 I N 0.758 121.401 120.570 0.121 0.000 2.769 77 I HA 0.465 4.633 4.170 -0.004 0.000 0.298 77 I C -1.672 174.508 176.117 0.105 0.000 1.128 77 I CA -0.687 60.688 61.300 0.124 0.000 1.031 77 I CB 2.314 40.299 38.000 -0.024 0.000 1.235 77 I HN 0.556 nan 8.210 nan 0.000 0.423 78 D N 5.533 125.996 120.400 0.105 0.000 2.477 78 D HA 0.216 4.854 4.640 -0.004 0.000 0.239 78 D C 0.318 176.721 176.300 0.171 0.000 1.102 78 D CA -0.109 53.955 54.000 0.107 0.000 0.901 78 D CB 0.381 41.204 40.800 0.039 0.000 1.026 78 D HN 0.438 nan 8.370 nan 0.000 0.515 79 F N 1.206 121.289 119.950 0.222 0.000 2.333 79 F HA -0.142 4.383 4.527 -0.004 0.000 0.300 79 F C 2.598 178.537 175.800 0.231 0.000 1.083 79 F CA 1.465 59.626 58.000 0.269 0.000 1.395 79 F CB 0.224 39.310 39.000 0.144 0.000 1.056 79 F HN 0.429 nan 8.300 nan 0.000 0.529 80 T N -3.338 111.391 114.554 0.291 0.000 3.118 80 T HA -0.093 4.255 4.350 -0.004 0.000 0.260 80 T C 1.865 176.599 174.700 0.057 0.000 1.139 80 T CA 0.880 63.074 62.100 0.158 0.000 1.085 80 T CB -0.541 68.383 68.868 0.093 0.000 0.934 80 T HN 0.256 nan 8.240 nan 0.000 0.518 81 S N -0.295 115.392 115.700 -0.021 0.000 2.562 81 S HA 0.289 4.757 4.470 -0.004 0.000 0.221 81 S C 0.018 174.352 174.600 -0.443 0.000 0.975 81 S CA -0.755 57.282 58.200 -0.273 0.000 0.918 81 S CB -0.630 62.312 63.200 -0.430 0.000 0.772 81 S HN 0.464 nan 8.310 nan 0.000 0.531 82 F N 2.186 122.110 119.950 -0.043 0.000 2.443 82 F HA 0.460 4.985 4.527 -0.003 0.000 0.335 82 F C 0.160 175.921 175.800 -0.065 0.000 1.104 82 F CA -1.229 56.722 58.000 -0.083 0.000 1.013 82 F CB 1.116 40.074 39.000 -0.070 0.000 1.136 82 F HN 0.000 nan 8.300 nan 0.000 0.470 83 N N 4.178 122.903 118.700 0.042 0.000 2.462 83 N HA 0.349 5.087 4.740 -0.004 0.000 0.242 83 N C -0.090 175.353 175.510 -0.112 0.000 1.010 83 N CA -0.247 52.797 53.050 -0.009 0.000 0.939 83 N CB 0.930 39.396 38.487 -0.035 0.000 1.127 83 N HN 0.585 nan 8.380 nan 0.000 0.509 84 L N 1.189 122.394 121.223 -0.030 0.000 2.959 84 L HA 0.297 4.635 4.340 -0.004 0.000 0.259 84 L C 1.658 178.707 176.870 0.298 0.000 1.185 84 L CA -0.011 54.810 54.840 -0.032 0.000 0.998 84 L CB 0.517 42.665 42.059 0.149 0.000 1.337 84 L HN 0.663 nan 8.230 nan 0.000 0.555 85 G N -0.043 108.870 108.800 0.189 0.000 2.719 85 G HA2 0.016 3.974 3.960 -0.004 0.000 0.211 85 G HA3 0.016 3.974 3.960 -0.004 0.000 0.211 85 G C 0.690 175.718 174.900 0.214 0.000 1.140 85 G CA 0.748 45.967 45.100 0.198 0.000 0.790 85 G HN 0.326 nan 8.290 nan 0.000 0.529 86 T N -3.395 111.300 114.554 0.235 0.000 2.916 86 T HA 0.574 4.922 4.350 -0.004 0.000 0.292 86 T C -2.308 172.554 174.700 0.271 0.000 1.055 86 T CA -1.613 60.604 62.100 0.196 0.000 1.009 86 T CB 2.752 71.690 68.868 0.116 0.000 1.118 86 T HN -0.203 nan 8.240 nan 0.000 0.497 87 P HA -0.073 nan 4.420 nan 0.000 0.215 87 P C 1.928 179.342 177.300 0.189 0.000 1.153 87 P CA 2.582 65.795 63.100 0.190 0.000 0.853 87 P CB -0.471 31.288 31.700 0.098 0.000 0.788 88 H N 0.241 119.387 119.070 0.125 0.000 2.289 88 H HA -0.209 4.344 4.556 -0.004 0.000 0.294 88 H C 1.748 177.132 175.328 0.093 0.000 1.095 88 H CA 2.340 58.441 56.048 0.088 0.000 1.256 88 H CB -1.799 27.997 29.762 0.057 0.000 1.359 88 H HN 0.161 nan 8.280 nan 0.000 0.487 89 D N -0.974 119.481 120.400 0.093 0.000 2.123 89 D HA -0.099 4.539 4.640 -0.004 0.000 0.200 89 D C 2.045 178.348 176.300 0.004 0.000 0.976 89 D CA 0.846 54.863 54.000 0.028 0.000 0.831 89 D CB -0.569 40.226 40.800 -0.009 0.000 0.974 89 D HN 0.841 nan 8.370 nan 0.000 0.469 90 W N 1.385 122.731 121.300 0.077 0.000 2.374 90 W HA -0.130 4.528 4.660 -0.003 0.000 0.288 90 W C 2.047 178.626 176.519 0.100 0.000 1.218 90 W CA 0.792 58.190 57.345 0.089 0.000 1.245 90 W CB -0.159 29.345 29.460 0.074 0.000 1.126 90 W HN -0.018 nan 8.180 nan 0.000 0.545 91 D N 0.162 120.730 120.400 0.279 0.000 2.178 91 D HA -0.186 4.452 4.640 -0.004 0.000 0.201 91 D C 1.652 178.083 176.300 0.219 0.000 0.980 91 D CA 1.487 55.623 54.000 0.226 0.000 0.842 91 D CB -0.009 40.878 40.800 0.146 0.000 0.948 91 D HN 0.198 nan 8.370 nan 0.000 0.472 92 E N -0.540 119.752 120.200 0.153 0.000 2.107 92 E HA -0.073 4.275 4.350 -0.004 0.000 0.191 92 E C 2.252 178.963 176.600 0.184 0.000 0.982 92 E CA 0.497 56.989 56.400 0.154 0.000 0.809 92 E CB 0.061 29.806 29.700 0.075 0.000 0.756 92 E HN 0.412 nan 8.360 nan 0.000 0.459 93 I N 0.858 121.493 120.570 0.108 0.000 2.315 93 I HA -0.258 3.910 4.170 -0.004 0.000 0.248 93 I C 2.215 178.495 176.117 0.271 0.000 1.117 93 I CA 0.983 62.335 61.300 0.086 0.000 1.404 93 I CB -0.135 37.778 38.000 -0.146 0.000 1.071 93 I HN 0.107 nan 8.210 nan 0.000 0.419 94 I N -0.158 120.615 120.570 0.338 0.000 2.202 94 I HA -0.306 3.862 4.170 -0.004 0.000 0.242 94 I C 2.475 178.763 176.117 0.286 0.000 1.091 94 I CA 1.478 62.978 61.300 0.334 0.000 1.368 94 I CB -0.355 37.833 38.000 0.313 0.000 1.058 94 I HN 0.132 nan 8.210 nan 0.000 0.410 95 F N 1.880 121.924 119.950 0.157 0.000 2.134 95 F HA -0.214 4.311 4.527 -0.003 0.000 0.299 95 F C 2.498 178.369 175.800 0.119 0.000 1.097 95 F CA 1.670 59.739 58.000 0.116 0.000 1.264 95 F CB -0.064 38.990 39.000 0.089 0.000 1.001 95 F HN -0.014 nan 8.300 nan 0.000 0.479 96 E N -0.065 120.271 120.200 0.227 0.000 2.230 96 E HA 0.005 4.352 4.350 -0.004 0.000 0.192 96 E C 2.466 179.178 176.600 0.188 0.000 0.987 96 E CA 0.848 57.346 56.400 0.164 0.000 0.841 96 E CB -0.897 29.003 29.700 0.333 0.000 0.783 96 E HN 0.508 nan 8.360 nan 0.000 0.481 97 G N 1.106 110.098 108.800 0.320 0.000 2.408 97 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.217 97 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.217 97 G C 1.541 176.519 174.900 0.130 0.000 1.150 97 G CA 0.426 45.712 45.100 0.310 0.000 0.776 97 G HN 0.251 nan 8.290 nan 0.000 0.542 98 Q N -0.202 119.626 119.800 0.047 0.000 2.046 98 Q HA -0.080 4.258 4.340 -0.004 0.000 0.200 98 Q C 3.092 179.025 176.000 -0.112 0.000 0.975 98 Q CA 1.371 57.153 55.803 -0.034 0.000 0.836 98 Q CB -0.099 28.585 28.738 -0.090 0.000 0.896 98 Q HN 0.306 nan 8.270 nan 0.000 0.428 99 R N 0.250 120.620 120.500 -0.218 0.000 2.096 99 R HA -0.093 4.245 4.340 -0.004 0.000 0.235 99 R C 2.221 178.456 176.300 -0.110 0.000 1.127 99 R CA 1.073 57.032 56.100 -0.237 0.000 0.968 99 R CB -1.217 28.848 30.300 -0.391 0.000 0.861 99 R HN 0.342 nan 8.270 nan 0.000 0.440 100 L N 0.546 121.719 121.223 -0.083 0.000 1.989 100 L HA -0.067 4.271 4.340 -0.004 0.000 0.211 100 L C 2.058 178.986 176.870 0.097 0.000 1.071 100 L CA 1.966 56.790 54.840 -0.026 0.000 0.749 100 L CB -0.392 41.557 42.059 -0.182 0.000 0.890 100 L HN 0.215 nan 8.230 nan 0.000 0.431 101 L N -1.346 119.897 121.223 0.033 0.000 2.249 101 L HA -0.023 4.315 4.340 -0.004 0.000 0.207 101 L C 2.090 178.932 176.870 -0.046 0.000 1.090 101 L CA 1.018 55.861 54.840 0.005 0.000 0.802 101 L CB -0.549 41.523 42.059 0.022 0.000 0.947 101 L HN 0.361 nan 8.230 nan 0.000 0.453 102 N N 0.344 119.017 118.700 -0.045 0.000 2.188 102 N HA -0.138 4.600 4.740 -0.004 0.000 0.184 102 N C 1.488 176.965 175.510 -0.054 0.000 1.018 102 N CA 1.101 54.115 53.050 -0.060 0.000 0.858 102 N CB -0.045 38.402 38.487 -0.066 0.000 0.989 102 N HN 0.365 nan 8.380 nan 0.000 0.426 103 N N 0.524 119.211 118.700 -0.022 0.000 2.188 103 N HA -0.102 4.636 4.740 -0.004 0.000 0.184 103 N C 1.626 177.106 175.510 -0.050 0.000 1.018 103 N CA 0.323 53.387 53.050 0.023 0.000 0.858 103 N CB -0.001 38.550 38.487 0.106 0.000 0.989 103 N HN 0.097 nan 8.380 nan 0.000 0.426 104 L N 1.573 122.693 121.223 -0.171 0.000 2.012 104 L HA -0.108 4.230 4.340 -0.004 0.000 0.210 104 L C 1.750 178.432 176.870 -0.314 0.000 1.073 104 L CA 1.541 56.053 54.840 -0.547 0.000 0.748 104 L CB -0.557 41.097 42.059 -0.674 0.000 0.891 104 L HN 0.188 nan 8.230 nan 0.000 0.431 105 L N -0.653 120.452 121.223 -0.196 0.000 2.376 105 L HA -0.090 4.247 4.340 -0.004 0.000 0.219 105 L C 2.404 179.209 176.870 -0.109 0.000 1.133 105 L CA 1.027 55.779 54.840 -0.147 0.000 0.816 105 L CB -0.628 41.357 42.059 -0.123 0.000 0.933 105 L HN 0.499 nan 8.230 nan 0.000 0.449 106 S N -0.553 115.091 115.700 -0.092 0.000 2.522 106 S HA 0.063 4.531 4.470 -0.004 0.000 0.227 106 S C 0.904 175.465 174.600 -0.064 0.000 0.986 106 S CA -0.259 57.905 58.200 -0.060 0.000 0.929 106 S CB -0.510 62.672 63.200 -0.030 0.000 0.769 106 S HN 0.237 nan 8.310 nan 0.000 0.529 107 I N 2.413 122.926 120.570 -0.095 0.000 2.662 107 I HA 0.048 4.216 4.170 -0.004 0.000 0.285 107 I C 0.876 176.957 176.117 -0.061 0.000 1.161 107 I CA 0.449 61.699 61.300 -0.084 0.000 1.415 107 I CB 0.428 38.354 38.000 -0.124 0.000 1.385 107 I HN 0.325 nan 8.210 nan 0.000 0.552 108 E N 5.759 125.940 120.200 -0.032 0.000 2.411 108 E HA 0.161 4.509 4.350 -0.004 0.000 0.204 108 E C -0.681 175.915 176.600 -0.006 0.000 1.059 108 E CA -0.204 56.192 56.400 -0.006 0.000 1.112 108 E CB 0.477 30.192 29.700 0.025 0.000 1.168 108 E HN 0.541 nan 8.360 nan 0.000 0.445 109 V N -3.242 116.658 119.914 -0.025 0.000 3.102 109 V HA 0.623 4.741 4.120 -0.004 0.000 0.312 109 V C -2.840 173.231 176.094 -0.038 0.000 1.135 109 V CA -3.240 59.044 62.300 -0.027 0.000 1.022 109 V CB 1.604 33.411 31.823 -0.027 0.000 1.056 109 V HN -0.109 nan 8.190 nan 0.000 0.436 110 P HA 0.266 nan 4.420 nan 0.000 0.266 110 P C -0.811 176.456 177.300 -0.055 0.000 1.195 110 P CA 0.173 63.246 63.100 -0.044 0.000 0.768 110 P CB 0.651 32.328 31.700 -0.037 0.000 0.838 111 V N 5.113 124.989 119.914 -0.063 0.000 2.487 111 V HA 0.412 4.530 4.120 -0.004 0.000 0.298 111 V C 0.193 176.253 176.094 -0.056 0.000 1.028 111 V CA -0.419 61.841 62.300 -0.067 0.000 0.860 111 V CB 1.563 33.330 31.823 -0.093 0.000 0.991 111 V HN 0.373 nan 8.190 nan 0.000 0.427 112 I N 3.776 124.317 120.570 -0.050 0.000 2.433 112 I HA 0.726 4.894 4.170 -0.004 0.000 0.292 112 I C 0.345 176.457 176.117 -0.008 0.000 1.001 112 I CA -0.495 60.782 61.300 -0.040 0.000 1.119 112 I CB 1.918 39.880 38.000 -0.062 0.000 1.289 112 I HN 0.687 nan 8.210 nan 0.000 0.438 113 A N 5.054 127.881 122.820 0.011 0.000 2.301 113 A HA 0.858 5.176 4.320 -0.004 0.000 0.312 113 A C -0.242 177.387 177.584 0.074 0.000 1.182 113 A CA -0.497 51.577 52.037 0.061 0.000 0.826 113 A CB 0.996 20.021 19.000 0.041 0.000 1.134 113 A HN 0.791 nan 8.150 nan 0.000 0.501 114 A N 2.661 125.559 122.820 0.129 0.000 2.431 114 A HA 0.561 4.879 4.320 -0.004 0.000 0.318 114 A C -0.623 177.087 177.584 0.211 0.000 1.330 114 A CA -0.363 51.755 52.037 0.135 0.000 0.804 114 A CB 0.315 19.381 19.000 0.109 0.000 1.135 114 A HN 0.922 nan 8.150 nan 0.000 0.483 115 V N 4.721 124.724 119.914 0.148 0.000 2.339 115 V HA 0.079 4.196 4.120 -0.004 0.000 0.261 115 V C 1.117 177.289 176.094 0.131 0.000 1.058 115 V CA -0.282 62.084 62.300 0.111 0.000 0.897 115 V CB 0.181 31.965 31.823 -0.065 0.000 1.052 115 V HN 0.963 nan 8.190 nan 0.000 0.480 116 N N 3.884 122.720 118.700 0.228 0.000 2.467 116 N HA 0.135 4.873 4.740 -0.004 0.000 0.184 116 N C 0.542 176.111 175.510 0.098 0.000 1.106 116 N CA 0.876 54.015 53.050 0.149 0.000 0.892 116 N CB 1.287 39.865 38.487 0.153 0.000 0.969 116 N HN 0.690 nan 8.380 nan 0.000 0.454 117 G N -0.214 108.635 108.800 0.081 0.000 2.325 117 G HA2 0.269 4.227 3.960 -0.004 0.000 0.295 117 G HA3 0.269 4.227 3.960 -0.004 0.000 0.295 117 G C -3.313 171.565 174.900 -0.038 0.000 1.274 117 G CA -0.917 44.196 45.100 0.022 0.000 0.857 117 G HN -0.102 nan 8.290 nan 0.000 0.499 118 P HA 0.316 nan 4.420 nan 0.000 0.264 118 P C -0.509 176.767 177.300 -0.040 0.000 1.183 118 P CA 0.086 63.135 63.100 -0.086 0.000 0.763 118 P CB 1.287 32.970 31.700 -0.028 0.000 0.807 119 V N 3.665 123.499 119.914 -0.133 0.000 2.482 119 V HA 0.351 4.469 4.120 -0.004 0.000 0.295 119 V C 0.687 176.786 176.094 0.008 0.000 1.026 119 V CA 0.124 62.414 62.300 -0.016 0.000 0.856 119 V CB 1.642 33.420 31.823 -0.076 0.000 1.001 119 V HN 0.731 nan 8.190 nan 0.000 0.424 120 T N 1.851 116.418 114.554 0.022 0.000 2.975 120 T HA 0.336 4.684 4.350 -0.004 0.000 0.257 120 T C 0.401 175.048 174.700 -0.089 0.000 1.003 120 T CA -0.150 61.941 62.100 -0.015 0.000 0.932 120 T CB -0.038 68.813 68.868 -0.028 0.000 1.087 120 T HN 0.518 nan 8.240 nan 0.000 0.512 121 N N 2.457 121.080 118.700 -0.127 0.000 2.417 121 N HA 0.209 4.946 4.740 -0.004 0.000 0.274 121 N C -0.752 174.500 175.510 -0.430 0.000 0.987 121 N CA -0.440 52.370 53.050 -0.400 0.000 0.912 121 N CB 0.521 38.698 38.487 -0.516 0.000 1.177 121 N HN 0.266 nan 8.380 nan 0.000 0.490 122 H N 0.648 119.455 119.070 -0.439 0.000 2.506 122 H HA -0.081 4.473 4.556 -0.003 0.000 0.323 122 H C -1.359 173.999 175.328 0.052 0.000 1.076 122 H CA 0.131 56.080 56.048 -0.166 0.000 1.108 122 H CB -0.525 29.042 29.762 -0.325 0.000 1.569 122 H HN 0.567 nan 8.280 nan 0.000 0.399 123 P HA -0.125 nan 4.420 nan 0.000 0.229 123 P C 1.499 179.074 177.300 0.457 0.000 1.160 123 P CA 1.091 64.438 63.100 0.412 0.000 0.777 123 P CB 0.234 32.283 31.700 0.582 0.000 0.814 124 E N 0.912 121.321 120.200 0.349 0.000 2.268 124 E HA -0.133 4.215 4.350 -0.004 0.000 0.195 124 E C 1.931 178.474 176.600 -0.095 0.000 0.995 124 E CA 0.651 56.978 56.400 -0.120 0.000 0.836 124 E CB -1.166 28.439 29.700 -0.159 0.000 0.763 124 E HN 0.281 nan 8.360 nan 0.000 0.491 125 I N 2.092 122.714 120.570 0.087 0.000 2.099 125 I HA -0.199 3.968 4.170 -0.004 0.000 0.239 125 I C -0.337 175.792 176.117 0.020 0.000 1.066 125 I CA 1.753 63.108 61.300 0.092 0.000 1.324 125 I CB -1.459 36.688 38.000 0.245 0.000 1.037 125 I HN 0.153 nan 8.210 nan 0.000 0.401 126 P HA -0.133 nan 4.420 nan 0.000 0.216 126 P C 1.712 178.958 177.300 -0.089 0.000 1.150 126 P CA 1.656 64.735 63.100 -0.035 0.000 0.837 126 P CB -0.373 31.229 31.700 -0.163 0.000 0.786 127 V N -4.592 115.215 119.914 -0.179 0.000 3.380 127 V HA -0.014 4.104 4.120 -0.004 0.000 0.268 127 V C 2.172 178.097 176.094 -0.282 0.000 1.168 127 V CA 1.118 63.233 62.300 -0.308 0.000 1.156 127 V CB -1.589 29.884 31.823 -0.584 0.000 0.785 127 V HN -0.062 nan 8.190 nan 0.000 0.487 128 M N 0.865 120.326 119.600 -0.233 0.000 2.557 128 M HA 0.074 4.552 4.480 -0.004 0.000 0.259 128 M C 1.066 177.278 176.300 -0.147 0.000 1.086 128 M CA 0.305 55.490 55.300 -0.191 0.000 1.096 128 M CB -0.151 32.340 32.600 -0.182 0.000 1.424 128 M HN 0.394 nan 8.290 nan 0.000 0.488 129 S N 0.967 116.593 115.700 -0.124 0.000 2.584 129 S HA -0.024 4.444 4.470 -0.004 0.000 0.270 129 S C 0.777 175.325 174.600 -0.086 0.000 1.346 129 S CA -0.527 57.616 58.200 -0.096 0.000 1.018 129 S CB 0.560 63.722 63.200 -0.064 0.000 0.899 129 S HN 0.301 nan 8.310 nan 0.000 0.542 130 D N 0.375 120.732 120.400 -0.072 0.000 2.183 130 D HA 0.063 4.700 4.640 -0.004 0.000 0.203 130 D C 0.309 176.579 176.300 -0.050 0.000 0.969 130 D CA 1.172 55.137 54.000 -0.059 0.000 0.842 130 D CB 0.132 40.901 40.800 -0.051 0.000 0.957 130 D HN 0.371 nan 8.370 nan 0.000 0.484 131 I N 0.866 121.408 120.570 -0.046 0.000 2.533 131 I HA 0.175 4.342 4.170 -0.004 0.000 0.290 131 I C -0.909 175.190 176.117 -0.031 0.000 1.056 131 I CA -0.764 60.515 61.300 -0.036 0.000 1.057 131 I CB 3.101 41.085 38.000 -0.028 0.000 1.240 131 I HN -0.398 nan 8.210 nan 0.000 0.423 132 V N 7.173 127.071 119.914 -0.028 0.000 2.350 132 V HA 0.451 4.568 4.120 -0.004 0.000 0.285 132 V C -0.168 175.935 176.094 0.016 0.000 1.014 132 V CA -0.466 61.825 62.300 -0.015 0.000 0.831 132 V CB 1.395 33.187 31.823 -0.052 0.000 1.000 132 V HN 0.453 nan 8.190 nan 0.000 0.433 133 L N 4.175 125.421 121.223 0.040 0.000 2.317 133 L HA 0.948 5.286 4.340 -0.004 0.000 0.281 133 L C 0.190 177.115 176.870 0.091 0.000 1.024 133 L CA -0.548 54.326 54.840 0.057 0.000 0.810 133 L CB 1.807 43.896 42.059 0.050 0.000 1.240 133 L HN 0.676 nan 8.230 nan 0.000 0.427 134 A N 2.026 124.905 122.820 0.097 0.000 2.393 134 A HA 0.848 5.166 4.320 -0.004 0.000 0.306 134 A C -0.173 177.460 177.584 0.081 0.000 1.050 134 A CA -0.534 51.571 52.037 0.113 0.000 0.724 134 A CB 1.525 20.630 19.000 0.176 0.000 1.248 134 A HN 0.795 nan 8.150 nan 0.000 0.424 135 A N 1.085 123.946 122.820 0.069 0.000 2.466 135 A HA 0.372 4.690 4.320 -0.004 0.000 0.238 135 A C 1.075 178.685 177.584 0.045 0.000 1.074 135 A CA 0.023 52.093 52.037 0.055 0.000 0.774 135 A CB 0.045 19.077 19.000 0.053 0.000 1.015 135 A HN 0.869 nan 8.150 nan 0.000 0.498 136 E N 0.937 121.161 120.200 0.039 0.000 2.147 136 E HA -0.200 4.148 4.350 -0.004 0.000 0.199 136 E C 2.111 178.725 176.600 0.022 0.000 1.005 136 E CA 1.950 58.368 56.400 0.031 0.000 0.810 136 E CB -0.350 29.366 29.700 0.027 0.000 0.736 136 E HN 0.838 nan 8.360 nan 0.000 0.460 137 S N -0.187 115.523 115.700 0.017 0.000 2.593 137 S HA 0.287 4.755 4.470 -0.004 0.000 0.217 137 S C 0.908 175.494 174.600 -0.023 0.000 0.966 137 S CA 0.107 58.310 58.200 0.005 0.000 0.914 137 S CB 0.136 63.343 63.200 0.012 0.000 0.776 137 S HN 0.218 nan 8.310 nan 0.000 0.523 138 A N 2.146 124.943 122.820 -0.037 0.000 2.425 138 A HA 0.559 4.877 4.320 -0.004 0.000 0.249 138 A C 0.614 178.082 177.584 -0.193 0.000 1.084 138 A CA 0.093 52.044 52.037 -0.144 0.000 0.781 138 A CB 0.064 18.980 19.000 -0.141 0.000 1.019 138 A HN 0.675 nan 8.150 nan 0.000 0.490 139 T N -1.114 113.222 114.554 -0.363 0.000 2.883 139 T HA 0.745 5.093 4.350 -0.004 0.000 0.301 139 T C -0.890 173.493 174.700 -0.530 0.000 1.158 139 T CA -0.569 61.379 62.100 -0.254 0.000 1.007 139 T CB 1.063 69.883 68.868 -0.080 0.000 1.186 139 T HN 0.389 nan 8.240 nan 0.000 0.499 140 F N 0.641 120.619 119.950 0.046 0.000 2.540 140 F HA 0.773 5.298 4.527 -0.004 0.000 0.317 140 F C 0.163 176.046 175.800 0.139 0.000 1.104 140 F CA -0.677 57.376 58.000 0.089 0.000 0.913 140 F CB 2.373 41.424 39.000 0.086 0.000 1.170 140 F HN 0.655 nan 8.300 nan 0.000 0.450 141 Q N 1.505 121.450 119.800 0.242 0.000 2.438 141 Q HA 0.172 4.509 4.340 -0.004 0.000 0.272 141 Q C -1.763 174.156 176.000 -0.136 0.000 0.994 141 Q CA -0.349 55.451 55.803 -0.005 0.000 0.887 141 Q CB 2.607 31.321 28.738 -0.040 0.000 1.432 141 Q HN 0.763 nan 8.270 nan 0.000 0.392 142 D N 1.337 121.472 120.400 -0.442 0.000 2.615 142 D HA 0.267 4.905 4.640 -0.004 0.000 0.236 142 D C 1.310 177.488 176.300 -0.203 0.000 1.233 142 D CA 0.598 54.430 54.000 -0.279 0.000 0.829 142 D CB 0.152 40.748 40.800 -0.339 0.000 1.024 142 D HN 0.781 nan 8.370 nan 0.000 0.490 143 G N 1.409 110.103 108.800 -0.176 0.000 2.505 143 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.220 143 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.220 143 G C -0.577 174.274 174.900 -0.082 0.000 1.145 143 G CA 0.411 45.442 45.100 -0.114 0.000 0.761 143 G HN 0.354 nan 8.290 nan 0.000 0.571 144 P HA -0.025 nan 4.420 nan 0.000 0.223 144 P C 0.609 177.823 177.300 -0.143 0.000 1.144 144 P CA 1.023 64.059 63.100 -0.106 0.000 0.783 144 P CB 0.016 31.563 31.700 -0.255 0.000 0.771 145 H N -3.026 116.068 119.070 0.039 0.000 3.372 145 H HA 0.159 4.713 4.556 -0.004 0.000 0.263 145 H C 1.352 176.721 175.328 0.069 0.000 1.418 145 H CA -0.237 55.853 56.048 0.070 0.000 1.956 145 H CB -0.948 28.859 29.762 0.076 0.000 1.572 145 H HN -0.155 nan 8.280 nan 0.000 0.571 146 F N 1.784 121.784 119.950 0.083 0.000 2.134 146 F HA -0.031 4.494 4.527 -0.004 0.000 0.299 146 F C -0.980 174.798 175.800 -0.037 0.000 1.097 146 F CA 0.605 58.605 58.000 -0.000 0.000 1.264 146 F CB -0.881 38.095 39.000 -0.040 0.000 1.001 146 F HN 0.161 nan 8.300 nan 0.000 0.479 147 P HA -0.130 nan 4.420 nan 0.000 0.218 147 P C 1.156 178.372 177.300 -0.140 0.000 1.146 147 P CA 1.794 64.831 63.100 -0.105 0.000 0.813 147 P CB -0.062 31.594 31.700 -0.074 0.000 0.778 148 S N -2.031 113.603 115.700 -0.110 0.000 2.577 148 S HA 0.348 4.816 4.470 -0.004 0.000 0.219 148 S C 1.399 175.912 174.600 -0.145 0.000 0.962 148 S CA 0.411 58.547 58.200 -0.107 0.000 0.921 148 S CB -0.316 62.856 63.200 -0.047 0.000 0.789 148 S HN 0.316 nan 8.310 nan 0.000 0.497 149 G N 1.786 110.449 108.800 -0.228 0.000 2.137 149 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.237 149 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.237 149 G C -0.160 174.673 174.900 -0.113 0.000 1.002 149 G CA -0.313 44.641 45.100 -0.242 0.000 0.702 149 G HN 0.435 nan 8.290 nan 0.000 0.515 150 I N 0.993 121.557 120.570 -0.009 0.000 2.465 150 I HA 0.342 4.510 4.170 -0.004 0.000 0.291 150 I C 0.988 177.227 176.117 0.203 0.000 1.014 150 I CA -1.084 60.287 61.300 0.119 0.000 1.093 150 I CB 1.748 39.876 38.000 0.214 0.000 1.267 150 I HN -0.121 nan 8.210 nan 0.000 0.431 151 V N 8.410 128.409 119.914 0.142 0.000 2.617 151 V HA 0.027 4.145 4.120 -0.004 0.000 0.304 151 V C -1.646 174.441 176.094 -0.013 0.000 1.040 151 V CA -0.607 61.753 62.300 0.099 0.000 1.149 151 V CB 0.023 31.845 31.823 -0.002 0.000 0.914 151 V HN 0.581 nan 8.190 nan 0.000 0.487 152 P HA 0.161 nan 4.420 nan 0.000 0.226 152 P C 0.697 177.815 177.300 -0.303 0.000 1.783 152 P CA 0.195 63.045 63.100 -0.416 0.000 0.980 152 P CB 0.160 31.776 31.700 -0.140 0.000 1.967 153 G N 1.429 110.048 108.800 -0.301 0.000 3.453 153 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.263 153 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.263 153 G C 0.559 175.408 174.900 -0.085 0.000 1.060 153 G CA -0.189 44.680 45.100 -0.385 0.000 0.793 153 G HN 0.321 nan 8.290 nan 0.000 0.532 154 D N -0.669 119.781 120.400 0.085 0.000 2.342 154 D HA 0.259 4.897 4.640 -0.004 0.000 0.221 154 D C 1.536 178.035 176.300 0.331 0.000 1.101 154 D CA 0.282 54.441 54.000 0.264 0.000 0.837 154 D CB -0.074 40.919 40.800 0.320 0.000 0.938 154 D HN 0.372 nan 8.370 nan 0.000 0.508 155 G N -0.304 108.722 108.800 0.378 0.000 2.316 155 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.203 155 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.203 155 G C 1.325 176.273 174.900 0.079 0.000 0.999 155 G CA 0.225 45.408 45.100 0.139 0.000 0.649 155 G HN 0.631 nan 8.290 nan 0.000 0.489 156 A N 1.315 124.267 122.820 0.220 0.000 1.908 156 A HA -0.069 4.249 4.320 -0.004 0.000 0.218 156 A C 2.052 179.820 177.584 0.308 0.000 1.181 156 A CA 2.514 54.750 52.037 0.331 0.000 0.627 156 A CB -1.018 18.171 19.000 0.315 0.000 0.818 156 A HN 1.301 nan 8.150 nan 0.000 0.445 157 H N -0.876 118.250 119.070 0.092 0.000 2.456 157 H HA -0.024 4.530 4.556 -0.004 0.000 0.296 157 H C 1.772 177.137 175.328 0.061 0.000 1.079 157 H CA 1.707 57.797 56.048 0.069 0.000 1.322 157 H CB -1.041 28.723 29.762 0.002 0.000 1.388 157 H HN 0.268 nan 8.280 nan 0.000 0.538 158 V N 0.781 120.383 119.914 -0.521 0.000 2.379 158 V HA -0.124 3.994 4.120 -0.004 0.000 0.243 158 V C 2.940 178.930 176.094 -0.173 0.000 1.035 158 V CA 1.097 63.173 62.300 -0.374 0.000 1.035 158 V CB -0.285 31.269 31.823 -0.448 0.000 0.673 158 V HN 0.255 nan 8.190 nan 0.000 0.457 159 V N -1.448 118.352 119.914 -0.189 0.000 2.446 159 V HA -0.150 3.968 4.120 -0.004 0.000 0.244 159 V C 2.094 178.042 176.094 -0.244 0.000 1.039 159 V CA 1.590 63.731 62.300 -0.265 0.000 1.045 159 V CB -0.623 30.945 31.823 -0.426 0.000 0.681 159 V HN 0.597 nan 8.190 nan 0.000 0.459 160 W N 0.208 121.518 121.300 0.016 0.000 2.355 160 W HA -0.057 4.601 4.660 -0.004 0.000 0.309 160 W C -0.069 176.443 176.519 -0.011 0.000 1.206 160 W CA 1.214 58.556 57.345 -0.005 0.000 1.284 160 W CB -1.888 27.632 29.460 0.100 0.000 1.145 160 W HN 0.322 nan 8.180 nan 0.000 0.502 161 P HA -0.205 nan 4.420 nan 0.000 0.218 161 P C 0.998 178.328 177.300 0.050 0.000 1.149 161 P CA 1.834 65.001 63.100 0.111 0.000 0.817 161 P CB -0.110 31.646 31.700 0.094 0.000 0.785 162 H N -0.037 118.999 119.070 -0.055 0.000 2.353 162 H HA -0.101 4.453 4.556 -0.003 0.000 0.300 162 H C 1.534 176.800 175.328 -0.103 0.000 1.090 162 H CA 2.024 58.017 56.048 -0.092 0.000 1.327 162 H CB -0.495 29.189 29.762 -0.130 0.000 1.383 162 H HN -0.043 nan 8.280 nan 0.000 0.508 163 V N -1.854 118.004 119.914 -0.094 0.000 2.825 163 V HA 0.058 4.176 4.120 -0.004 0.000 0.246 163 V C 1.996 178.029 176.094 -0.101 0.000 1.068 163 V CA 1.058 63.265 62.300 -0.154 0.000 1.088 163 V CB -0.310 31.381 31.823 -0.219 0.000 0.733 163 V HN 0.337 nan 8.190 nan 0.000 0.468 164 L N 1.270 122.479 121.223 -0.024 0.000 2.416 164 L HA 0.609 4.947 4.340 -0.004 0.000 0.216 164 L C 1.267 178.077 176.870 -0.099 0.000 1.098 164 L CA 0.763 55.586 54.840 -0.028 0.000 0.840 164 L CB -0.528 41.555 42.059 0.041 0.000 0.981 164 L HN 0.681 nan 8.230 nan 0.000 0.462 165 G N -0.309 108.441 108.800 -0.082 0.000 2.662 165 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.686 165 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.686 165 G C 0.370 175.243 174.900 -0.046 0.000 1.271 165 G CA -0.126 44.919 45.100 -0.091 0.000 0.816 165 G HN -0.017 nan 8.290 nan 0.000 0.608 166 S N -0.188 115.487 115.700 -0.042 0.000 2.359 166 S HA -0.148 4.319 4.470 -0.004 0.000 0.224 166 S C 2.101 176.701 174.600 -0.000 0.000 1.035 166 S CA 2.452 60.644 58.200 -0.013 0.000 1.018 166 S CB -0.283 62.904 63.200 -0.022 0.000 0.876 166 S HN 0.654 nan 8.310 nan 0.000 0.448 167 N N 0.744 119.426 118.700 -0.029 0.000 2.305 167 N HA 0.163 4.901 4.740 -0.004 0.000 0.179 167 N C 1.887 177.400 175.510 0.004 0.000 1.019 167 N CA 0.712 53.751 53.050 -0.018 0.000 0.869 167 N CB -0.370 38.083 38.487 -0.056 0.000 1.000 167 N HN 0.397 nan 8.380 nan 0.000 0.431 168 R N 0.096 120.558 120.500 -0.063 0.000 2.096 168 R HA 0.002 4.340 4.340 -0.004 0.000 0.235 168 R C 2.135 178.519 176.300 0.139 0.000 1.127 168 R CA 1.377 57.454 56.100 -0.039 0.000 0.968 168 R CB -0.521 29.599 30.300 -0.299 0.000 0.861 168 R HN 0.239 nan 8.270 nan 0.000 0.440 169 G N 0.784 109.656 108.800 0.120 0.000 2.394 169 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.214 169 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.214 169 G C 1.379 176.427 174.900 0.245 0.000 1.176 169 G CA 0.244 45.478 45.100 0.222 0.000 0.786 169 G HN 0.216 nan 8.290 nan 0.000 0.533 170 R N -0.988 119.608 120.500 0.159 0.000 2.081 170 R HA -0.072 4.266 4.340 -0.004 0.000 0.235 170 R C 2.320 178.690 176.300 0.117 0.000 1.131 170 R CA 1.332 57.496 56.100 0.107 0.000 0.960 170 R CB -0.619 29.714 30.300 0.056 0.000 0.856 170 R HN 0.489 nan 8.270 nan 0.000 0.436 171 Y N 0.844 121.168 120.300 0.039 0.000 2.145 171 Y HA -0.297 4.251 4.550 -0.003 0.000 0.286 171 Y C 2.099 178.040 175.900 0.069 0.000 1.145 171 Y CA 1.631 59.754 58.100 0.039 0.000 1.148 171 Y CB -0.453 38.035 38.460 0.048 0.000 0.981 171 Y HN 0.016 nan 8.280 nan 0.000 0.507 172 F N 0.389 120.387 119.950 0.080 0.000 2.120 172 F HA -0.281 4.244 4.527 -0.004 0.000 0.300 172 F C 1.750 177.445 175.800 -0.176 0.000 1.095 172 F CA 1.990 59.945 58.000 -0.075 0.000 1.249 172 F CB -0.527 38.424 39.000 -0.081 0.000 0.995 172 F HN 0.077 nan 8.300 nan 0.000 0.480 173 L N -0.526 120.632 121.223 -0.109 0.000 2.179 173 L HA -0.120 4.218 4.340 -0.004 0.000 0.208 173 L C 2.280 179.019 176.870 -0.218 0.000 1.096 173 L CA 0.679 55.400 54.840 -0.198 0.000 0.779 173 L CB -0.486 41.578 42.059 0.008 0.000 0.922 173 L HN 0.226 nan 8.230 nan 0.000 0.443 174 L N -0.737 120.337 121.223 -0.247 0.000 2.270 174 L HA -0.051 4.287 4.340 -0.004 0.000 0.210 174 L C 2.434 179.223 176.870 -0.135 0.000 1.104 174 L CA 1.325 55.989 54.840 -0.294 0.000 0.804 174 L CB -0.378 41.482 42.059 -0.332 0.000 0.937 174 L HN 0.367 nan 8.230 nan 0.000 0.450 175 T N -4.617 109.750 114.554 -0.312 0.000 3.022 175 T HA 0.215 4.563 4.350 -0.004 0.000 0.250 175 T C 1.447 175.998 174.700 -0.249 0.000 1.060 175 T CA 0.446 62.355 62.100 -0.318 0.000 1.013 175 T CB 0.623 69.105 68.868 -0.644 0.000 0.982 175 T HN 0.356 nan 8.240 nan 0.000 0.508 176 G N 1.651 110.276 108.800 -0.292 0.000 2.153 176 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.252 176 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.252 176 G C -0.120 174.613 174.900 -0.279 0.000 0.994 176 G CA 0.278 45.207 45.100 -0.286 0.000 0.698 176 G HN 0.916 nan 8.290 nan 0.000 0.521 177 Q N 0.260 119.880 119.800 -0.299 0.000 2.304 177 Q HA 0.150 4.488 4.340 -0.004 0.000 0.315 177 Q C 0.341 176.325 176.000 -0.026 0.000 1.075 177 Q CA 0.650 56.401 55.803 -0.085 0.000 0.988 177 Q CB 0.274 29.082 28.738 0.118 0.000 1.146 177 Q HN 0.590 nan 8.270 nan 0.000 0.383 178 E N 4.678 124.903 120.200 0.041 0.000 2.146 178 E HA 0.235 4.583 4.350 -0.004 0.000 0.282 178 E C -1.095 175.580 176.600 0.126 0.000 0.989 178 E CA -0.441 56.009 56.400 0.083 0.000 0.799 178 E CB 0.627 30.348 29.700 0.034 0.000 1.088 178 E HN 0.575 nan 8.360 nan 0.000 0.397 179 L N 5.253 126.588 121.223 0.187 0.000 2.260 179 L HA 0.230 4.568 4.340 -0.004 0.000 0.289 179 L C 0.278 177.220 176.870 0.121 0.000 1.057 179 L CA -0.934 53.965 54.840 0.098 0.000 0.811 179 L CB 0.497 42.584 42.059 0.047 0.000 1.184 179 L HN 0.638 nan 8.230 nan 0.000 0.429 180 D N 2.614 123.039 120.400 0.041 0.000 2.414 180 D HA 0.209 4.846 4.640 -0.004 0.000 0.251 180 D C 1.055 177.401 176.300 0.077 0.000 1.252 180 D CA -0.180 53.848 54.000 0.047 0.000 0.999 180 D CB 0.894 41.702 40.800 0.014 0.000 1.093 180 D HN 0.423 nan 8.370 nan 0.000 0.515 181 A N -0.171 122.693 122.820 0.074 0.000 1.902 181 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 181 A C 2.175 179.791 177.584 0.054 0.000 1.181 181 A CA 1.312 53.415 52.037 0.109 0.000 0.623 181 A CB -0.540 18.507 19.000 0.079 0.000 0.818 181 A HN 0.556 nan 8.150 nan 0.000 0.443 182 R N -1.223 119.284 120.500 0.012 0.000 2.161 182 R HA 0.003 4.341 4.340 -0.004 0.000 0.213 182 R C 2.039 178.301 176.300 -0.063 0.000 1.055 182 R CA 1.332 57.425 56.100 -0.012 0.000 0.996 182 R CB -0.396 29.901 30.300 -0.005 0.000 0.901 182 R HN 0.500 nan 8.270 nan 0.000 0.456 183 T N 1.087 115.569 114.554 -0.121 0.000 2.777 183 T HA -0.083 4.264 4.350 -0.004 0.000 0.266 183 T C 2.013 176.470 174.700 -0.405 0.000 1.040 183 T CA 1.332 63.244 62.100 -0.314 0.000 1.141 183 T CB -0.160 68.480 68.868 -0.380 0.000 0.868 183 T HN 0.312 nan 8.240 nan 0.000 0.444 184 A N 1.273 123.961 122.820 -0.219 0.000 1.972 184 A HA -0.018 4.299 4.320 -0.004 0.000 0.219 184 A C 2.235 179.771 177.584 -0.080 0.000 1.169 184 A CA 1.250 53.188 52.037 -0.166 0.000 0.635 184 A CB -0.744 18.192 19.000 -0.105 0.000 0.810 184 A HN 0.416 nan 8.150 nan 0.000 0.446 185 L N 0.176 121.373 121.223 -0.043 0.000 2.005 185 L HA -0.131 4.207 4.340 -0.004 0.000 0.207 185 L C 1.968 178.846 176.870 0.012 0.000 1.072 185 L CA 2.804 57.639 54.840 -0.010 0.000 0.744 185 L CB -0.656 41.404 42.059 0.003 0.000 0.895 185 L HN 0.437 nan 8.230 nan 0.000 0.433 186 D N -1.805 118.603 120.400 0.014 0.000 2.178 186 D HA -0.258 4.380 4.640 -0.004 0.000 0.201 186 D C 1.751 178.172 176.300 0.202 0.000 0.980 186 D CA 1.294 55.342 54.000 0.079 0.000 0.842 186 D CB -0.119 40.728 40.800 0.078 0.000 0.948 186 D HN 0.441 nan 8.370 nan 0.000 0.472 187 Y N -0.312 119.963 120.300 -0.041 0.000 2.583 187 Y HA 0.236 4.784 4.550 -0.004 0.000 0.293 187 Y C 2.149 178.007 175.900 -0.070 0.000 1.157 187 Y CA 0.615 58.682 58.100 -0.055 0.000 1.315 187 Y CB -0.151 38.271 38.460 -0.063 0.000 1.021 187 Y HN 0.144 nan 8.280 nan 0.000 0.536 188 G N -0.789 108.059 108.800 0.081 0.000 2.159 188 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.256 188 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.256 188 G C 1.374 176.249 174.900 -0.042 0.000 0.977 188 G CA 0.562 45.662 45.100 0.001 0.000 0.652 188 G HN 0.555 nan 8.290 nan 0.000 0.531 189 A N -1.089 121.701 122.820 -0.050 0.000 1.975 189 A HA 0.631 4.948 4.320 -0.004 0.000 0.215 189 A C 1.229 178.709 177.584 -0.173 0.000 1.170 189 A CA 1.658 53.608 52.037 -0.144 0.000 0.656 189 A CB 0.352 19.244 19.000 -0.180 0.000 0.821 189 A HN 1.052 nan 8.150 nan 0.000 0.449 190 V N 0.328 120.170 119.914 -0.120 0.000 2.667 190 V HA 0.214 4.332 4.120 -0.004 0.000 0.308 190 V C 0.325 176.401 176.094 -0.030 0.000 1.048 190 V CA -0.409 61.851 62.300 -0.066 0.000 0.928 190 V CB 1.584 33.399 31.823 -0.014 0.000 1.004 190 V HN 0.562 nan 8.190 nan 0.000 0.444 191 N N 1.569 120.260 118.700 -0.016 0.000 2.454 191 N HA 0.181 4.919 4.740 -0.004 0.000 0.177 191 N C -0.256 175.258 175.510 0.005 0.000 1.049 191 N CA 0.135 53.179 53.050 -0.009 0.000 0.887 191 N CB 0.666 39.145 38.487 -0.014 0.000 1.095 191 N HN 0.698 nan 8.380 nan 0.000 0.446 192 E N 0.388 120.598 120.200 0.017 0.000 2.321 192 E HA 0.368 4.716 4.350 -0.004 0.000 0.278 192 E C -1.521 175.102 176.600 0.039 0.000 0.902 192 E CA -0.569 55.846 56.400 0.026 0.000 0.758 192 E CB 3.136 32.851 29.700 0.026 0.000 1.213 192 E HN -0.226 nan 8.360 nan 0.000 0.426 193 V N 4.096 124.033 119.914 0.038 0.000 2.417 193 V HA 0.424 4.542 4.120 -0.004 0.000 0.291 193 V C -0.477 175.642 176.094 0.041 0.000 1.024 193 V CA -0.655 61.673 62.300 0.045 0.000 0.861 193 V CB 1.116 32.963 31.823 0.041 0.000 0.985 193 V HN 0.477 nan 8.190 nan 0.000 0.436 194 L N 2.983 124.234 121.223 0.047 0.000 2.309 194 L HA 0.605 4.943 4.340 -0.004 0.000 0.261 194 L C 0.571 177.467 176.870 0.044 0.000 1.021 194 L CA -0.315 54.551 54.840 0.045 0.000 0.823 194 L CB 2.317 44.407 42.059 0.052 0.000 1.366 194 L HN 0.801 nan 8.230 nan 0.000 0.423 195 S N -0.112 115.612 115.700 0.040 0.000 2.580 195 S HA 0.016 4.483 4.470 -0.004 0.000 0.266 195 S C 0.990 175.617 174.600 0.046 0.000 1.354 195 S CA 0.124 58.347 58.200 0.039 0.000 1.008 195 S CB 1.076 64.297 63.200 0.034 0.000 0.898 195 S HN 0.650 nan 8.310 nan 0.000 0.555 196 E N 1.186 121.412 120.200 0.045 0.000 2.077 196 E HA -0.096 4.252 4.350 -0.004 0.000 0.193 196 E C 2.728 179.362 176.600 0.057 0.000 0.989 196 E CA 2.223 58.654 56.400 0.052 0.000 0.800 196 E CB -1.026 28.702 29.700 0.047 0.000 0.746 196 E HN 0.852 nan 8.360 nan 0.000 0.452 197 Q N 0.768 120.598 119.800 0.049 0.000 2.084 197 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 197 Q C 1.915 177.950 176.000 0.058 0.000 0.978 197 Q CA 2.012 57.844 55.803 0.049 0.000 0.844 197 Q CB -0.939 27.822 28.738 0.038 0.000 0.898 197 Q HN 0.667 nan 8.270 nan 0.000 0.426 198 E N -0.120 120.113 120.200 0.056 0.000 2.358 198 E HA 0.041 4.389 4.350 -0.004 0.000 0.195 198 E C 1.976 178.623 176.600 0.078 0.000 1.010 198 E CA 0.542 56.980 56.400 0.062 0.000 0.856 198 E CB -0.046 29.685 29.700 0.051 0.000 0.795 198 E HN 0.473 nan 8.360 nan 0.000 0.504 199 L N 1.149 122.421 121.223 0.082 0.000 1.961 199 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 199 L C 2.040 178.978 176.870 0.113 0.000 1.072 199 L CA 1.726 56.620 54.840 0.090 0.000 0.749 199 L CB -0.499 41.614 42.059 0.090 0.000 0.889 199 L HN 0.113 nan 8.230 nan 0.000 0.432 200 L N -0.546 120.762 121.223 0.142 0.000 2.017 200 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 200 L C -0.063 176.989 176.870 0.303 0.000 1.073 200 L CA 1.327 56.296 54.840 0.215 0.000 0.745 200 L CB -1.857 40.356 42.059 0.257 0.000 0.894 200 L HN 0.254 nan 8.230 nan 0.000 0.432 201 P HA -0.217 nan 4.420 nan 0.000 0.216 201 P C 1.372 178.791 177.300 0.198 0.000 1.153 201 P CA 1.263 64.489 63.100 0.209 0.000 0.858 201 P CB -0.011 31.758 31.700 0.114 0.000 0.789 202 R N 0.248 120.831 120.500 0.139 0.000 2.075 202 R HA -0.007 4.330 4.340 -0.004 0.000 0.232 202 R C 2.055 178.410 176.300 0.092 0.000 1.126 202 R CA 1.881 58.043 56.100 0.103 0.000 0.963 202 R CB -1.555 28.789 30.300 0.073 0.000 0.858 202 R HN 0.049 nan 8.270 nan 0.000 0.435 203 A N -0.755 122.113 122.820 0.080 0.000 1.902 203 A HA -0.153 4.164 4.320 -0.004 0.000 0.217 203 A C 2.104 179.651 177.584 -0.061 0.000 1.181 203 A CA 1.445 53.474 52.037 -0.014 0.000 0.623 203 A CB -1.081 17.881 19.000 -0.063 0.000 0.818 203 A HN 0.566 nan 8.150 nan 0.000 0.443 204 W N -0.103 121.218 121.300 0.035 0.000 2.381 204 W HA -0.081 4.577 4.660 -0.004 0.000 0.301 204 W C 2.369 178.901 176.519 0.021 0.000 1.205 204 W CA 1.391 58.753 57.345 0.028 0.000 1.285 204 W CB -0.055 29.420 29.460 0.026 0.000 1.133 204 W HN 0.553 nan 8.180 nan 0.000 0.521 205 E N 0.471 120.816 120.200 0.242 0.000 2.051 205 E HA -0.225 4.123 4.350 -0.004 0.000 0.192 205 E C 2.026 178.681 176.600 0.093 0.000 0.991 205 E CA 1.468 57.958 56.400 0.150 0.000 0.799 205 E CB -0.464 29.302 29.700 0.110 0.000 0.748 205 E HN 0.251 nan 8.360 nan 0.000 0.449 206 L N 0.469 121.727 121.223 0.060 0.000 2.046 206 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 206 L C 2.712 179.586 176.870 0.007 0.000 1.077 206 L CA 1.071 55.925 54.840 0.024 0.000 0.747 206 L CB -0.443 41.619 42.059 0.005 0.000 0.896 206 L HN 0.237 nan 8.230 nan 0.000 0.432 207 A N -0.117 122.693 122.820 -0.016 0.000 1.898 207 A HA -0.168 4.150 4.320 -0.004 0.000 0.216 207 A C 2.391 179.983 177.584 0.015 0.000 1.181 207 A CA 1.195 53.201 52.037 -0.052 0.000 0.620 207 A CB -0.394 18.490 19.000 -0.194 0.000 0.819 207 A HN 0.277 nan 8.150 nan 0.000 0.442 208 R N -0.770 119.784 120.500 0.089 0.000 2.096 208 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 208 R C 2.384 178.719 176.300 0.058 0.000 1.127 208 R CA 1.223 57.388 56.100 0.108 0.000 0.968 208 R CB -0.859 29.532 30.300 0.152 0.000 0.861 208 R HN 0.538 nan 8.270 nan 0.000 0.440 209 G N 1.501 110.329 108.800 0.046 0.000 2.421 209 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 209 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 209 G C 1.548 176.456 174.900 0.013 0.000 1.171 209 G CA 0.482 45.598 45.100 0.027 0.000 0.775 209 G HN 0.174 nan 8.290 nan 0.000 0.543 210 I N 1.408 121.981 120.570 0.005 0.000 2.226 210 I HA -0.169 3.999 4.170 -0.004 0.000 0.245 210 I C 3.230 179.343 176.117 -0.008 0.000 1.100 210 I CA 0.964 62.260 61.300 -0.007 0.000 1.374 210 I CB -0.150 37.840 38.000 -0.018 0.000 1.057 210 I HN 0.241 nan 8.210 nan 0.000 0.413 211 A N 0.120 122.940 122.820 -0.000 0.000 2.070 211 A HA -0.198 4.119 4.320 -0.004 0.000 0.220 211 A C 2.113 179.697 177.584 0.000 0.000 1.159 211 A CA 1.449 53.485 52.037 -0.000 0.000 0.656 211 A CB -0.518 18.492 19.000 0.016 0.000 0.800 211 A HN 0.471 nan 8.150 nan 0.000 0.453 212 E N -0.133 120.070 120.200 0.005 0.000 2.285 212 E HA -0.045 4.302 4.350 -0.004 0.000 0.194 212 E C 0.172 176.769 176.600 -0.007 0.000 0.997 212 E CA 0.156 56.557 56.400 0.002 0.000 0.845 212 E CB 0.103 29.808 29.700 0.008 0.000 0.782 212 E HN 0.252 nan 8.360 nan 0.000 0.491 213 K N 1.439 121.833 120.400 -0.011 0.000 2.276 213 K HA 0.142 4.460 4.320 -0.004 0.000 0.259 213 K C -2.301 174.282 176.600 -0.028 0.000 1.001 213 K CA -2.176 54.101 56.287 -0.017 0.000 0.927 213 K CB -0.629 31.860 32.500 -0.019 0.000 0.969 213 K HN -0.142 nan 8.250 nan 0.000 0.490 214 P HA -0.065 nan 4.420 nan 0.000 0.266 214 P C 0.948 178.206 177.300 -0.069 0.000 1.193 214 P CA -0.213 62.860 63.100 -0.045 0.000 0.770 214 P CB 0.419 32.093 31.700 -0.043 0.000 0.836 215 L N 4.124 125.299 121.223 -0.080 0.000 1.963 215 L HA -0.224 4.114 4.340 -0.004 0.000 0.220 215 L C 1.807 178.567 176.870 -0.184 0.000 1.076 215 L CA 2.054 56.830 54.840 -0.107 0.000 0.772 215 L CB -1.187 40.814 42.059 -0.096 0.000 0.892 215 L HN 0.359 nan 8.230 nan 0.000 0.435 216 L N -0.857 120.216 121.223 -0.250 0.000 2.291 216 L HA -0.086 4.252 4.340 -0.004 0.000 0.214 216 L C 2.600 179.239 176.870 -0.385 0.000 1.120 216 L CA 0.746 55.282 54.840 -0.506 0.000 0.799 216 L CB -0.898 40.842 42.059 -0.531 0.000 0.925 216 L HN 0.447 nan 8.230 nan 0.000 0.446 217 A N 0.295 123.013 122.820 -0.169 0.000 1.873 217 A HA -0.210 4.108 4.320 -0.004 0.000 0.215 217 A C 2.435 179.990 177.584 -0.049 0.000 1.186 217 A CA 1.392 53.389 52.037 -0.067 0.000 0.616 217 A CB -0.437 18.540 19.000 -0.038 0.000 0.823 217 A HN 0.268 nan 8.150 nan 0.000 0.442 218 R N -0.592 119.866 120.500 -0.070 0.000 2.080 218 R HA -0.109 4.229 4.340 -0.004 0.000 0.236 218 R C 2.546 178.822 176.300 -0.041 0.000 1.137 218 R CA 1.707 57.778 56.100 -0.049 0.000 0.943 218 R CB -0.221 30.046 30.300 -0.056 0.000 0.846 218 R HN 0.495 nan 8.270 nan 0.000 0.431 219 R N -0.954 119.492 120.500 -0.090 0.000 2.066 219 R HA -0.147 4.191 4.340 -0.004 0.000 0.232 219 R C 2.154 178.528 176.300 0.123 0.000 1.131 219 R CA 1.735 57.809 56.100 -0.043 0.000 0.955 219 R CB -0.352 29.860 30.300 -0.146 0.000 0.851 219 R HN 0.451 nan 8.270 nan 0.000 0.432 220 Y N -0.126 120.162 120.300 -0.020 0.000 2.516 220 Y HA -0.010 4.538 4.550 -0.004 0.000 0.291 220 Y C 2.441 178.327 175.900 -0.023 0.000 1.131 220 Y CA -0.229 57.859 58.100 -0.021 0.000 1.281 220 Y CB 0.058 38.509 38.460 -0.016 0.000 1.013 220 Y HN 0.181 nan 8.280 nan 0.000 0.554 221 A N 1.000 123.893 122.820 0.120 0.000 1.873 221 A HA -0.239 4.079 4.320 -0.004 0.000 0.215 221 A C 2.091 179.694 177.584 0.033 0.000 1.186 221 A CA 1.829 53.898 52.037 0.054 0.000 0.616 221 A CB -0.531 18.484 19.000 0.024 0.000 0.823 221 A HN 0.344 nan 8.150 nan 0.000 0.442 222 R N 0.262 120.780 120.500 0.030 0.000 2.081 222 R HA -0.106 4.232 4.340 -0.004 0.000 0.235 222 R C 2.056 178.359 176.300 0.005 0.000 1.131 222 R CA 2.302 58.405 56.100 0.004 0.000 0.960 222 R CB -0.531 29.765 30.300 -0.006 0.000 0.856 222 R HN 0.494 nan 8.270 nan 0.000 0.436 223 K N -0.195 120.226 120.400 0.035 0.000 2.026 223 K HA -0.100 4.218 4.320 -0.004 0.000 0.208 223 K C 1.828 178.415 176.600 -0.021 0.000 1.048 223 K CA 1.791 58.081 56.287 0.006 0.000 0.929 223 K CB -0.108 32.400 32.500 0.015 0.000 0.713 223 K HN 0.247 nan 8.250 nan 0.000 0.439 224 V N -0.980 118.928 119.914 -0.010 0.000 2.970 224 V HA -0.059 4.059 4.120 -0.004 0.000 0.260 224 V C 1.623 177.705 176.094 -0.020 0.000 1.100 224 V CA 1.206 63.492 62.300 -0.024 0.000 1.122 224 V CB -0.434 31.380 31.823 -0.015 0.000 0.721 224 V HN 0.199 nan 8.190 nan 0.000 0.483 225 L N 1.266 122.480 121.223 -0.016 0.000 2.509 225 L HA 0.095 4.433 4.340 -0.004 0.000 0.222 225 L C 2.192 179.047 176.870 -0.025 0.000 1.123 225 L CA 1.263 56.091 54.840 -0.019 0.000 0.856 225 L CB -0.314 41.734 42.059 -0.019 0.000 0.985 225 L HN 0.596 nan 8.230 nan 0.000 0.456 226 T N -5.054 109.477 114.554 -0.037 0.000 3.085 226 T HA 0.148 4.496 4.350 -0.004 0.000 0.264 226 T C 1.728 176.391 174.700 -0.062 0.000 1.019 226 T CA -0.523 61.545 62.100 -0.055 0.000 0.910 226 T CB 0.170 68.996 68.868 -0.069 0.000 1.059 226 T HN 0.018 nan 8.240 nan 0.000 0.542 227 R N 1.468 121.940 120.500 -0.047 0.000 2.094 227 R HA -0.119 4.219 4.340 -0.004 0.000 0.239 227 R C 2.363 178.629 176.300 -0.056 0.000 1.137 227 R CA 1.814 57.885 56.100 -0.049 0.000 0.943 227 R CB -0.624 29.653 30.300 -0.038 0.000 0.850 227 R HN 0.429 nan 8.270 nan 0.000 0.433 228 Q N 0.713 120.491 119.800 -0.037 0.000 2.083 228 Q HA -0.070 4.267 4.340 -0.004 0.000 0.198 228 Q C 1.949 177.860 176.000 -0.148 0.000 0.969 228 Q CA 1.028 56.813 55.803 -0.031 0.000 0.838 228 Q CB -0.375 28.407 28.738 0.073 0.000 0.900 228 Q HN 0.175 nan 8.270 nan 0.000 0.436 229 L N 0.343 121.424 121.223 -0.238 0.000 2.046 229 L HA -0.104 4.233 4.340 -0.004 0.000 0.208 229 L C 2.017 178.734 176.870 -0.256 0.000 1.077 229 L CA 1.805 56.391 54.840 -0.422 0.000 0.747 229 L CB -0.388 41.455 42.059 -0.360 0.000 0.896 229 L HN 0.141 nan 8.230 nan 0.000 0.432 230 R N -1.175 119.227 120.500 -0.164 0.000 2.092 230 R HA -0.108 4.229 4.340 -0.004 0.000 0.231 230 R C 2.412 178.649 176.300 -0.104 0.000 1.119 230 R CA 1.357 57.384 56.100 -0.121 0.000 0.970 230 R CB -0.306 29.940 30.300 -0.089 0.000 0.864 230 R HN 0.336 nan 8.270 nan 0.000 0.440 231 R N 0.052 120.495 120.500 -0.096 0.000 2.073 231 R HA -0.103 4.235 4.340 -0.004 0.000 0.234 231 R C 2.338 178.591 176.300 -0.080 0.000 1.134 231 R CA 1.432 57.490 56.100 -0.071 0.000 0.952 231 R CB -0.489 29.779 30.300 -0.053 0.000 0.850 231 R HN 0.109 nan 8.270 nan 0.000 0.433 232 V N 0.666 120.510 119.914 -0.117 0.000 2.515 232 V HA -0.218 3.900 4.120 -0.004 0.000 0.250 232 V C 2.087 178.106 176.094 -0.125 0.000 1.058 232 V CA 1.597 63.826 62.300 -0.118 0.000 1.064 232 V CB -0.089 31.648 31.823 -0.143 0.000 0.675 232 V HN 0.283 nan 8.190 nan 0.000 0.461 233 M N 0.474 119.984 119.600 -0.149 0.000 2.086 233 M HA -0.130 4.348 4.480 -0.004 0.000 0.261 233 M C 1.945 178.208 176.300 -0.062 0.000 1.067 233 M CA 2.510 57.737 55.300 -0.122 0.000 1.116 233 M CB -0.548 31.974 32.600 -0.130 0.000 1.348 233 M HN 0.457 nan 8.290 nan 0.000 0.407 234 E N -0.011 120.157 120.200 -0.055 0.000 2.110 234 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 234 E C 1.793 178.389 176.600 -0.007 0.000 0.988 234 E CA 1.856 58.241 56.400 -0.026 0.000 0.804 234 E CB -0.459 29.224 29.700 -0.028 0.000 0.745 234 E HN 0.528 nan 8.360 nan 0.000 0.458 235 A N 0.259 123.070 122.820 -0.016 0.000 1.930 235 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 235 A C 1.489 179.089 177.584 0.027 0.000 1.175 235 A CA 1.871 53.909 52.037 0.001 0.000 0.627 235 A CB -0.172 18.822 19.000 -0.010 0.000 0.815 235 A HN 0.278 nan 8.150 nan 0.000 0.443 236 D N -1.926 118.491 120.400 0.028 0.000 2.489 236 D HA 0.093 4.731 4.640 -0.004 0.000 0.231 236 D C 1.570 178.010 176.300 0.233 0.000 1.114 236 D CA -0.064 53.995 54.000 0.099 0.000 0.842 236 D CB 0.011 40.843 40.800 0.052 0.000 1.133 236 D HN 0.263 nan 8.370 nan 0.000 0.506 237 L N 1.297 122.603 121.223 0.137 0.000 1.976 237 L HA -0.101 4.236 4.340 -0.004 0.000 0.209 237 L C 2.019 179.017 176.870 0.215 0.000 1.071 237 L CA 1.871 56.836 54.840 0.208 0.000 0.746 237 L CB -0.797 41.318 42.059 0.094 0.000 0.890 237 L HN -0.173 nan 8.230 nan 0.000 0.432 238 S N -0.349 115.435 115.700 0.140 0.000 2.383 238 S HA -0.207 4.260 4.470 -0.004 0.000 0.229 238 S C 1.946 176.621 174.600 0.126 0.000 1.030 238 S CA 1.606 59.880 58.200 0.124 0.000 1.002 238 S CB -0.663 62.595 63.200 0.095 0.000 0.829 238 S HN 0.546 nan 8.310 nan 0.000 0.467 239 L N 1.415 122.720 121.223 0.138 0.000 2.042 239 L HA -0.099 4.239 4.340 -0.004 0.000 0.210 239 L C 2.324 179.294 176.870 0.168 0.000 1.076 239 L CA 1.692 56.633 54.840 0.168 0.000 0.749 239 L CB -0.898 41.243 42.059 0.136 0.000 0.893 239 L HN 0.400 nan 8.230 nan 0.000 0.432 240 G N -0.210 108.608 108.800 0.031 0.000 2.418 240 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.217 240 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.217 240 G C 1.540 176.376 174.900 -0.107 0.000 1.158 240 G CA 0.955 45.871 45.100 -0.306 0.000 0.771 240 G HN 0.389 nan 8.290 nan 0.000 0.545 241 L N 0.540 121.786 121.223 0.039 0.000 2.056 241 L HA 0.008 4.346 4.340 -0.004 0.000 0.207 241 L C 3.385 180.271 176.870 0.027 0.000 1.078 241 L CA 0.959 55.856 54.840 0.095 0.000 0.749 241 L CB -0.303 41.872 42.059 0.192 0.000 0.901 241 L HN 0.305 nan 8.230 nan 0.000 0.433 242 A N -0.631 122.201 122.820 0.020 0.000 1.898 242 A HA -0.232 4.086 4.320 -0.004 0.000 0.216 242 A C 1.968 179.435 177.584 -0.194 0.000 1.181 242 A CA 1.581 53.573 52.037 -0.075 0.000 0.620 242 A CB -0.771 18.182 19.000 -0.078 0.000 0.819 242 A HN 0.411 nan 8.150 nan 0.000 0.442 243 H N -0.724 118.271 119.070 -0.125 0.000 2.321 243 H HA -0.101 4.453 4.556 -0.003 0.000 0.300 243 H C 2.075 177.275 175.328 -0.214 0.000 1.087 243 H CA 1.714 57.673 56.048 -0.148 0.000 1.319 243 H CB -0.074 29.612 29.762 -0.127 0.000 1.379 243 H HN 0.700 nan 8.280 nan 0.000 0.501 244 E N 0.461 120.587 120.200 -0.124 0.000 2.097 244 E HA -0.241 4.107 4.350 -0.004 0.000 0.196 244 E C 2.292 178.529 176.600 -0.606 0.000 1.000 244 E CA 1.004 57.260 56.400 -0.240 0.000 0.804 244 E CB -0.109 29.506 29.700 -0.143 0.000 0.740 244 E HN 0.503 nan 8.360 nan 0.000 0.454 245 A N 1.086 123.396 122.820 -0.851 0.000 1.873 245 A HA -0.140 4.178 4.320 -0.004 0.000 0.215 245 A C 2.242 179.333 177.584 -0.822 0.000 1.186 245 A CA 1.081 52.231 52.037 -1.477 0.000 0.616 245 A CB -0.707 17.796 19.000 -0.829 0.000 0.823 245 A HN 0.341 nan 8.150 nan 0.000 0.442 246 L N -0.774 120.183 121.223 -0.443 0.000 2.012 246 L HA -0.256 4.082 4.340 -0.004 0.000 0.210 246 L C 3.121 179.862 176.870 -0.216 0.000 1.073 246 L CA 1.309 55.987 54.840 -0.270 0.000 0.748 246 L CB -0.481 41.451 42.059 -0.212 0.000 0.891 246 L HN 0.476 nan 8.230 nan 0.000 0.431 247 A N -0.480 122.217 122.820 -0.204 0.000 1.898 247 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 247 A C 2.454 179.968 177.584 -0.117 0.000 1.181 247 A CA 1.638 53.603 52.037 -0.120 0.000 0.620 247 A CB -0.641 18.315 19.000 -0.073 0.000 0.819 247 A HN 0.447 nan 8.150 nan 0.000 0.442 248 A N -0.105 122.596 122.820 -0.198 0.000 1.898 248 A HA -0.034 4.284 4.320 -0.004 0.000 0.216 248 A C 2.081 179.677 177.584 0.020 0.000 1.181 248 A CA 1.443 53.448 52.037 -0.053 0.000 0.620 248 A CB -0.581 18.448 19.000 0.047 0.000 0.819 248 A HN 0.481 nan 8.150 nan 0.000 0.442 249 I N -0.296 120.235 120.570 -0.064 0.000 2.286 249 I HA -0.225 3.943 4.170 -0.004 0.000 0.248 249 I C 2.120 178.243 176.117 0.010 0.000 1.115 249 I CA 1.593 62.910 61.300 0.028 0.000 1.392 249 I CB -0.343 37.653 38.000 -0.007 0.000 1.065 249 I HN 0.253 nan 8.210 nan 0.000 0.418 250 D N 1.003 121.386 120.400 -0.028 0.000 2.182 250 D HA -0.171 4.467 4.640 -0.004 0.000 0.201 250 D C 2.238 178.534 176.300 -0.007 0.000 0.986 250 D CA 1.087 55.075 54.000 -0.019 0.000 0.847 250 D CB -0.081 40.700 40.800 -0.031 0.000 0.942 250 D HN 0.249 nan 8.370 nan 0.000 0.467 251 L N -0.495 120.727 121.223 -0.002 0.000 2.127 251 L HA -0.022 4.316 4.340 -0.004 0.000 0.211 251 L C 1.580 178.453 176.870 0.005 0.000 1.089 251 L CA 0.937 55.776 54.840 -0.002 0.000 0.757 251 L CB -0.526 41.534 42.059 0.001 0.000 0.899 251 L HN 0.065 nan 8.230 nan 0.000 0.434 252 G N 0.000 108.813 108.800 0.022 0.000 5.446 252 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 252 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 252 G CA 0.000 45.114 45.100 0.024 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925