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 3phu_1_B DATA FIRST_RESID 3 DATA SEQUENCE FLRSLDWTQV IAGQYVSNPR FNISDYFEIV RQPGDGNXFY HSIAELTMPN DATA SEQUENCE KTDHSYHYIK RLTESAARKY YQEEPEARLV GLSLEDYLKR MLSDNEWGST DATA SEQUENCE LEASMLAKEM GITIIIWTVX XXDEVEAGIK FGDGDVFTAV NLLHSGQTHF DATA SEQUENCE DALRILPQFE TXXXEALSLM DRVIAVDQLT SSSSDELQDY ED 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.802 175.800 0.004 0.000 0.967 3 F CA 0.000 58.042 58.000 0.071 0.000 1.383 3 F CB 0.000 39.019 39.000 0.031 0.000 1.145 4 L N 1.229 122.429 121.223 -0.039 0.000 2.187 4 L HA 0.128 4.468 4.340 -0.000 0.000 0.213 4 L C 2.461 179.366 176.870 0.059 0.000 1.100 4 L CA 4.195 58.956 54.840 -0.131 0.000 0.765 4 L CB -2.934 38.936 42.059 -0.314 0.000 0.904 4 L HN 1.520 nan 8.230 nan 0.000 0.437 5 R N 0.804 121.403 120.500 0.164 0.000 2.112 5 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 5 R C 2.065 178.439 176.300 0.124 0.000 1.137 5 R CA 2.157 58.366 56.100 0.182 0.000 0.944 5 R CB -1.803 28.582 30.300 0.141 0.000 0.857 5 R HN 1.459 nan 8.270 nan 0.000 0.435 6 S N -0.335 115.410 115.700 0.075 0.000 2.312 6 S HA 0.545 5.015 4.470 -0.000 0.000 0.211 6 S C -0.182 174.422 174.600 0.008 0.000 1.315 6 S CA -0.676 57.554 58.200 0.050 0.000 1.267 6 S CB -0.163 63.060 63.200 0.039 0.000 1.072 6 S HN 0.357 nan 8.310 nan 0.000 0.490 7 L N 1.869 123.093 121.223 0.001 0.000 2.349 7 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 7 L C 0.053 176.790 176.870 -0.221 0.000 1.115 7 L CA -0.393 54.357 54.840 -0.150 0.000 0.820 7 L CB 0.769 42.698 42.059 -0.218 0.000 1.135 7 L HN 0.349 nan 8.230 nan 0.000 0.445 8 D N 3.670 123.897 120.400 -0.289 0.000 2.453 8 D HA 0.127 4.767 4.640 -0.000 0.000 0.223 8 D C -0.963 175.183 176.300 -0.258 0.000 1.183 8 D CA -0.142 53.748 54.000 -0.184 0.000 0.933 8 D CB 0.077 40.809 40.800 -0.113 0.000 1.038 8 D HN 0.149 nan 8.370 nan 0.000 0.513 9 W N 2.601 123.890 121.300 -0.019 0.000 2.332 9 W HA 0.243 4.903 4.660 -0.000 0.000 0.306 9 W C 0.436 176.978 176.519 0.038 0.000 1.149 9 W CA -0.750 56.579 57.345 -0.026 0.000 1.271 9 W CB 1.179 30.537 29.460 -0.171 0.000 1.243 9 W HN 0.086 nan 8.180 nan 0.000 0.459 10 T N 3.741 118.492 114.554 0.328 0.000 2.762 10 T HA 0.078 4.428 4.350 -0.000 0.000 0.303 10 T C -0.097 174.786 174.700 0.303 0.000 0.977 10 T CA -0.632 61.612 62.100 0.241 0.000 0.961 10 T CB 0.674 69.615 68.868 0.121 0.000 0.944 10 T HN 0.362 nan 8.240 nan 0.000 0.481 11 Q N 3.222 123.228 119.800 0.344 0.000 2.247 11 Q HA 0.140 4.480 4.340 -0.000 0.000 0.288 11 Q C 1.062 177.046 176.000 -0.026 0.000 1.079 11 Q CA -0.123 55.753 55.803 0.122 0.000 0.932 11 Q CB 0.564 29.384 28.738 0.137 0.000 1.133 11 Q HN 0.658 nan 8.270 nan 0.000 0.377 12 V N 4.385 124.218 119.914 -0.135 0.000 2.672 12 V HA 0.234 4.354 4.120 -0.000 0.000 0.242 12 V C 0.601 176.619 176.094 -0.126 0.000 1.059 12 V CA 1.191 63.431 62.300 -0.101 0.000 1.081 12 V CB -0.210 31.556 31.823 -0.094 0.000 0.752 12 V HN 0.752 nan 8.190 nan 0.000 0.472 13 I N -2.089 118.358 120.570 -0.205 0.000 3.095 13 I HA 0.877 5.047 4.170 -0.000 0.000 0.310 13 I C 0.197 176.155 176.117 -0.265 0.000 1.196 13 I CA -1.030 60.163 61.300 -0.179 0.000 0.985 13 I CB 1.676 39.597 38.000 -0.132 0.000 1.250 13 I HN 0.172 nan 8.210 nan 0.000 0.446 14 A N 2.661 125.371 122.820 -0.184 0.000 2.581 14 A HA 0.350 4.670 4.320 -0.000 0.000 0.257 14 A C 1.428 178.857 177.584 -0.259 0.000 1.022 14 A CA 1.063 52.992 52.037 -0.180 0.000 0.812 14 A CB -1.534 17.406 19.000 -0.100 0.000 0.918 14 A HN 2.296 nan 8.150 nan 0.000 0.516 15 G N 1.116 109.699 108.800 -0.361 0.000 2.148 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 15 G C 0.067 174.671 174.900 -0.494 0.000 0.981 15 G CA 0.786 45.713 45.100 -0.288 0.000 0.670 15 G HN 1.432 nan 8.290 nan 0.000 0.528 16 Q N -0.864 118.387 119.800 -0.914 0.000 2.305 16 Q HA 0.721 5.061 4.340 -0.000 0.000 0.271 16 Q C -1.434 173.991 176.000 -0.958 0.000 1.046 16 Q CA -1.041 54.291 55.803 -0.786 0.000 0.798 16 Q CB 1.547 30.018 28.738 -0.446 0.000 1.286 16 Q HN 0.330 nan 8.270 nan 0.000 0.435 17 Y N 0.812 120.922 120.300 -0.317 0.000 2.544 17 Y HA 0.666 5.216 4.550 0.000 0.000 0.342 17 Y C -1.006 174.886 175.900 -0.012 0.000 1.062 17 Y CA -0.893 57.133 58.100 -0.122 0.000 1.023 17 Y CB 2.133 40.514 38.460 -0.132 0.000 1.308 17 Y HN 0.437 nan 8.280 nan 0.000 0.457 18 V N 2.049 122.156 119.914 0.323 0.000 3.001 18 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 18 V C -0.985 175.251 176.094 0.237 0.000 1.099 18 V CA -0.335 62.135 62.300 0.283 0.000 0.989 18 V CB 2.214 34.083 31.823 0.077 0.000 1.040 18 V HN 0.949 nan 8.190 nan 0.000 0.434 19 S N 3.161 118.857 115.700 -0.008 0.000 2.638 19 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 19 S C -0.868 173.638 174.600 -0.156 0.000 1.157 19 S CA -0.778 57.251 58.200 -0.284 0.000 0.826 19 S CB 2.101 64.720 63.200 -0.969 0.000 1.139 19 S HN 0.701 nan 8.310 nan 0.000 0.474 20 N N 1.261 119.873 118.700 -0.147 0.000 2.536 20 N HA 0.300 5.040 4.740 -0.000 0.000 0.286 20 N C -2.719 172.729 175.510 -0.103 0.000 1.577 20 N CA -0.551 52.447 53.050 -0.087 0.000 0.883 20 N CB 0.892 39.343 38.487 -0.060 0.000 1.390 20 N HN 0.536 nan 8.380 nan 0.000 0.491 21 P HA 0.315 nan 4.420 nan 0.000 0.275 21 P C -0.010 177.174 177.300 -0.192 0.000 1.266 21 P CA -0.059 62.966 63.100 -0.124 0.000 0.793 21 P CB 0.671 32.316 31.700 -0.093 0.000 1.074 22 R N 0.422 120.841 120.500 -0.135 0.000 2.494 22 R HA 0.797 5.137 4.340 -0.000 0.000 0.305 22 R C -0.480 175.780 176.300 -0.068 0.000 0.959 22 R CA -0.526 55.475 56.100 -0.165 0.000 0.864 22 R CB 0.188 30.448 30.300 -0.067 0.000 1.159 22 R HN 0.738 nan 8.270 nan 0.000 0.446 23 F N -1.178 118.711 119.950 -0.102 0.000 2.878 23 F HA 0.513 5.040 4.527 -0.000 0.000 0.322 23 F C -1.299 174.460 175.800 -0.068 0.000 1.154 23 F CA -1.656 56.292 58.000 -0.086 0.000 0.896 23 F CB 0.902 39.805 39.000 -0.161 0.000 1.313 23 F HN 0.513 nan 8.300 nan 0.000 0.451 24 N N 1.396 120.311 118.700 0.357 0.000 2.509 24 N HA 0.384 5.124 4.740 -0.000 0.000 0.287 24 N C 0.730 176.467 175.510 0.380 0.000 1.121 24 N CA -0.597 52.593 53.050 0.234 0.000 0.977 24 N CB 1.019 39.600 38.487 0.158 0.000 1.167 24 N HN 0.689 nan 8.380 nan 0.000 0.476 25 I N 1.395 122.109 120.570 0.239 0.000 2.113 25 I HA -0.244 3.926 4.170 -0.000 0.000 0.238 25 I C 1.984 178.280 176.117 0.299 0.000 1.070 25 I CA 1.414 62.890 61.300 0.293 0.000 1.332 25 I CB -1.594 36.505 38.000 0.164 0.000 1.044 25 I HN 0.696 nan 8.210 nan 0.000 0.402 26 S N 0.082 115.902 115.700 0.200 0.000 2.528 26 S HA -0.159 4.311 4.470 -0.000 0.000 0.244 26 S C 1.504 176.187 174.600 0.138 0.000 0.982 26 S CA 0.817 59.113 58.200 0.159 0.000 0.953 26 S CB -0.460 62.805 63.200 0.108 0.000 0.754 26 S HN 0.373 nan 8.310 nan 0.000 0.529 27 D N 1.697 122.209 120.400 0.187 0.000 2.078 27 D HA -0.073 4.567 4.640 -0.000 0.000 0.193 27 D C 1.011 177.347 176.300 0.059 0.000 0.990 27 D CA 1.380 55.478 54.000 0.162 0.000 0.827 27 D CB -0.200 40.806 40.800 0.345 0.000 0.975 27 D HN 0.731 nan 8.370 nan 0.000 0.451 28 Y N -2.178 117.921 120.300 -0.335 0.000 2.557 28 Y HA 0.278 4.828 4.550 0.000 0.000 0.247 28 Y C -0.257 175.166 175.900 -0.795 0.000 1.164 28 Y CA -0.846 56.863 58.100 -0.651 0.000 1.218 28 Y CB 0.595 38.368 38.460 -1.146 0.000 1.210 28 Y HN -0.236 nan 8.280 nan 0.000 0.529 29 F N 0.744 120.751 119.950 0.095 0.000 2.561 29 F HA 0.300 4.827 4.527 -0.000 0.000 0.313 29 F C -0.210 175.638 175.800 0.081 0.000 1.126 29 F CA -1.647 56.396 58.000 0.071 0.000 0.918 29 F CB 1.513 40.537 39.000 0.041 0.000 1.199 29 F HN -0.196 nan 8.300 nan 0.000 0.444 30 E N 3.772 124.145 120.200 0.288 0.000 2.167 30 E HA 0.318 4.668 4.350 -0.000 0.000 0.284 30 E C -0.952 175.760 176.600 0.187 0.000 1.016 30 E CA -0.654 55.862 56.400 0.194 0.000 0.817 30 E CB 1.169 30.958 29.700 0.148 0.000 1.080 30 E HN 0.628 nan 8.360 nan 0.000 0.397 31 I N 2.411 123.068 120.570 0.146 0.000 2.365 31 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 31 I C -0.957 175.214 176.117 0.091 0.000 1.004 31 I CA -0.530 60.838 61.300 0.113 0.000 1.311 31 I CB 1.425 39.484 38.000 0.097 0.000 1.401 31 I HN 0.021 nan 8.210 nan 0.000 0.491 32 V N 7.154 127.118 119.914 0.083 0.000 2.347 32 V HA 0.536 4.656 4.120 -0.000 0.000 0.280 32 V C 0.375 176.510 176.094 0.069 0.000 1.021 32 V CA -0.744 61.598 62.300 0.070 0.000 0.847 32 V CB 0.655 32.517 31.823 0.065 0.000 0.990 32 V HN 0.687 nan 8.190 nan 0.000 0.444 33 R N 3.697 124.238 120.500 0.068 0.000 2.539 33 R HA 0.488 4.828 4.340 -0.000 0.000 0.275 33 R C -0.416 175.922 176.300 0.064 0.000 1.077 33 R CA -0.396 55.757 56.100 0.088 0.000 1.097 33 R CB 0.959 31.305 30.300 0.076 0.000 1.018 33 R HN 0.632 nan 8.270 nan 0.000 0.483 34 Q N 2.056 121.908 119.800 0.086 0.000 2.387 34 Q HA 0.463 4.803 4.340 -0.000 0.000 0.273 34 Q C -2.231 173.793 176.000 0.041 0.000 1.089 34 Q CA -2.174 53.626 55.803 -0.005 0.000 0.824 34 Q CB 1.635 30.361 28.738 -0.019 0.000 1.367 34 Q HN 0.365 nan 8.270 nan 0.000 0.443 35 P HA 0.044 nan 4.420 nan 0.000 0.268 35 P C 0.113 177.478 177.300 0.108 0.000 1.205 35 P CA -0.035 63.065 63.100 -0.001 0.000 0.771 35 P CB 0.414 32.044 31.700 -0.117 0.000 0.858 36 G N 2.022 110.940 108.800 0.197 0.000 3.541 36 G HA2 0.034 3.994 3.960 -0.000 0.000 0.253 36 G HA3 0.034 3.994 3.960 -0.000 0.000 0.253 36 G C 0.522 175.517 174.900 0.158 0.000 1.017 36 G CA -0.371 44.881 45.100 0.253 0.000 1.832 36 G HN 0.514 nan 8.290 nan 0.000 0.649 37 D N -0.487 119.987 120.400 0.124 0.000 2.340 37 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 37 D C 1.745 178.131 176.300 0.144 0.000 1.039 37 D CA 0.322 54.390 54.000 0.112 0.000 0.866 37 D CB -0.106 40.741 40.800 0.078 0.000 0.913 37 D HN 0.478 nan 8.370 nan 0.000 0.523 38 G N -0.121 108.777 108.800 0.164 0.000 2.199 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 38 G C 0.136 175.136 174.900 0.167 0.000 0.982 38 G CA 0.150 45.397 45.100 0.245 0.000 0.632 38 G HN 0.523 nan 8.290 nan 0.000 0.529 42 Y N 1.391 121.590 120.300 -0.168 0.000 2.220 42 Y HA -0.101 4.448 4.550 -0.000 0.000 0.291 42 Y C 2.642 178.436 175.900 -0.176 0.000 1.129 42 Y CA 1.926 59.919 58.100 -0.179 0.000 1.161 42 Y CB -0.777 37.673 38.460 -0.015 0.000 0.997 42 Y HN 0.173 nan 8.280 nan 0.000 0.522 43 H N -0.617 118.471 119.070 0.031 0.000 2.352 43 H HA -0.146 4.410 4.556 0.000 0.000 0.299 43 H C 2.353 177.651 175.328 -0.050 0.000 1.097 43 H CA 1.661 57.713 56.048 0.007 0.000 1.311 43 H CB -0.522 29.212 29.762 -0.047 0.000 1.377 43 H HN 0.263 nan 8.280 nan 0.000 0.504 44 S N 0.310 116.004 115.700 -0.010 0.000 2.382 44 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 44 S C 2.430 176.946 174.600 -0.139 0.000 1.027 44 S CA 0.745 58.898 58.200 -0.077 0.000 0.991 44 S CB -0.121 62.999 63.200 -0.133 0.000 0.823 44 S HN 0.267 nan 8.310 nan 0.000 0.469 45 I N 1.418 121.830 120.570 -0.264 0.000 2.353 45 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 45 I C 2.634 178.704 176.117 -0.079 0.000 1.119 45 I CA 0.798 61.954 61.300 -0.240 0.000 1.417 45 I CB -0.471 37.294 38.000 -0.392 0.000 1.078 45 I HN 0.248 nan 8.210 nan 0.000 0.421 46 A N 0.850 123.666 122.820 -0.007 0.000 1.841 46 A HA -0.319 4.001 4.320 -0.000 0.000 0.216 46 A C 2.177 179.784 177.584 0.037 0.000 1.199 46 A CA 2.255 54.322 52.037 0.050 0.000 0.621 46 A CB -0.850 18.233 19.000 0.138 0.000 0.835 46 A HN 0.417 nan 8.150 nan 0.000 0.445 47 E N -0.029 120.202 120.200 0.053 0.000 2.164 47 E HA -0.224 4.126 4.350 -0.000 0.000 0.206 47 E C 1.468 178.086 176.600 0.030 0.000 1.032 47 E CA 1.948 58.375 56.400 0.045 0.000 0.832 47 E CB -0.412 29.315 29.700 0.044 0.000 0.742 47 E HN 0.611 nan 8.360 nan 0.000 0.460 48 L N -0.668 120.562 121.223 0.013 0.000 2.607 48 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 48 L C 1.293 178.171 176.870 0.014 0.000 1.123 48 L CA 0.869 55.721 54.840 0.019 0.000 0.890 48 L CB 0.162 42.228 42.059 0.013 0.000 1.103 48 L HN 0.247 nan 8.230 nan 0.000 0.468 49 T N -5.095 109.461 114.554 0.003 0.000 3.130 49 T HA 0.351 4.701 4.350 -0.000 0.000 0.288 49 T C 0.381 175.070 174.700 -0.018 0.000 0.936 49 T CA -0.231 61.865 62.100 -0.005 0.000 0.897 49 T CB 0.266 69.126 68.868 -0.014 0.000 1.178 49 T HN -0.007 nan 8.240 nan 0.000 0.543 50 M N 1.935 121.526 119.600 -0.014 0.000 2.007 50 M HA 0.391 4.871 4.480 -0.000 0.000 0.285 50 M C -2.462 173.832 176.300 -0.010 0.000 0.893 50 M CA -2.075 53.205 55.300 -0.034 0.000 0.925 50 M CB 2.408 34.976 32.600 -0.053 0.000 1.568 50 M HN -0.221 nan 8.290 nan 0.000 0.414 51 P HA -0.163 nan 4.420 nan 0.000 0.217 51 P C 0.286 177.591 177.300 0.008 0.000 1.151 51 P CA 1.423 64.525 63.100 0.004 0.000 0.849 51 P CB 0.147 31.846 31.700 -0.002 0.000 0.787 52 N N -0.724 117.975 118.700 -0.002 0.000 2.376 52 N HA -0.002 4.738 4.740 -0.000 0.000 0.249 52 N C 0.286 175.814 175.510 0.031 0.000 1.140 52 N CA -0.119 52.938 53.050 0.013 0.000 0.870 52 N CB 0.003 38.494 38.487 0.006 0.000 1.124 52 N HN 0.092 nan 8.380 nan 0.000 0.505 53 K N 2.583 123.006 120.400 0.037 0.000 2.477 53 K HA -0.083 4.237 4.320 -0.000 0.000 0.275 53 K C 0.438 177.099 176.600 0.100 0.000 1.054 53 K CA 0.669 56.999 56.287 0.073 0.000 1.135 53 K CB 0.224 32.769 32.500 0.075 0.000 0.854 53 K HN 0.268 nan 8.250 nan 0.000 0.484 54 T N 0.403 115.047 114.554 0.150 0.000 2.864 54 T HA 0.252 4.602 4.350 -0.000 0.000 0.276 54 T C 0.676 175.510 174.700 0.224 0.000 1.006 54 T CA -0.602 61.608 62.100 0.183 0.000 0.970 54 T CB 0.630 69.637 68.868 0.231 0.000 1.420 54 T HN 0.420 nan 8.240 nan 0.000 0.601 55 D N -0.342 120.186 120.400 0.213 0.000 2.363 55 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 55 D C 1.177 177.604 176.300 0.210 0.000 1.020 55 D CA 0.658 54.740 54.000 0.138 0.000 0.892 55 D CB -0.116 40.669 40.800 -0.025 0.000 0.900 55 D HN 0.607 nan 8.370 nan 0.000 0.531 56 H N -1.506 117.751 119.070 0.311 0.000 2.986 56 H HA 0.216 4.772 4.556 -0.000 0.000 0.267 56 H C 1.580 176.991 175.328 0.140 0.000 1.072 56 H CA 0.005 56.209 56.048 0.261 0.000 1.202 56 H CB 0.766 30.681 29.762 0.255 0.000 1.535 56 H HN -0.039 nan 8.280 nan 0.000 0.522 57 S N 1.438 117.348 115.700 0.351 0.000 2.419 57 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 57 S C 1.962 176.704 174.600 0.236 0.000 1.019 57 S CA 1.361 59.756 58.200 0.325 0.000 0.982 57 S CB -0.517 62.824 63.200 0.235 0.000 0.789 57 S HN 0.643 nan 8.310 nan 0.000 0.490 58 Y N 1.268 121.622 120.300 0.091 0.000 2.315 58 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 58 Y C 2.029 177.863 175.900 -0.108 0.000 1.154 58 Y CA 1.369 59.435 58.100 -0.058 0.000 1.229 58 Y CB -1.176 37.093 38.460 -0.318 0.000 0.980 58 Y HN 0.336 nan 8.280 nan 0.000 0.540 59 H N -0.608 117.985 119.070 -0.795 0.000 2.426 59 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 59 H C 1.627 176.787 175.328 -0.281 0.000 1.107 59 H CA 2.179 57.876 56.048 -0.585 0.000 1.298 59 H CB -0.666 28.753 29.762 -0.571 0.000 1.377 59 H HN 0.532 nan 8.280 nan 0.000 0.519 60 Y N 0.403 120.669 120.300 -0.056 0.000 2.163 60 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 60 Y C 2.703 178.591 175.900 -0.019 0.000 1.136 60 Y CA 0.523 58.606 58.100 -0.028 0.000 1.147 60 Y CB -0.098 38.357 38.460 -0.009 0.000 0.987 60 Y HN 0.086 nan 8.280 nan 0.000 0.509 61 I N 0.418 121.087 120.570 0.167 0.000 2.286 61 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 61 I C 1.935 178.112 176.117 0.099 0.000 1.115 61 I CA 1.534 62.929 61.300 0.157 0.000 1.392 61 I CB -1.211 36.924 38.000 0.225 0.000 1.065 61 I HN 0.272 nan 8.210 nan 0.000 0.418 62 K N 0.380 120.723 120.400 -0.094 0.000 2.057 62 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 62 K C 2.214 178.750 176.600 -0.107 0.000 1.049 62 K CA 0.846 56.963 56.287 -0.282 0.000 0.931 62 K CB -0.107 32.125 32.500 -0.447 0.000 0.714 62 K HN 0.203 nan 8.250 nan 0.000 0.440 63 R N 0.999 121.455 120.500 -0.073 0.000 2.115 63 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 63 R C 2.265 178.567 176.300 0.003 0.000 1.111 63 R CA 0.883 56.953 56.100 -0.049 0.000 0.976 63 R CB -0.616 29.635 30.300 -0.082 0.000 0.870 63 R HN 0.259 nan 8.270 nan 0.000 0.445 64 L N 0.165 121.413 121.223 0.042 0.000 2.217 64 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 64 L C 2.065 178.996 176.870 0.102 0.000 1.107 64 L CA 1.153 56.034 54.840 0.069 0.000 0.783 64 L CB -0.514 41.597 42.059 0.087 0.000 0.919 64 L HN 0.141 nan 8.230 nan 0.000 0.442 65 T N -1.062 113.568 114.554 0.127 0.000 2.821 65 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 65 T C 1.738 176.530 174.700 0.153 0.000 1.046 65 T CA 1.328 63.538 62.100 0.184 0.000 1.139 65 T CB -0.065 68.962 68.868 0.264 0.000 0.871 65 T HN 0.388 nan 8.240 nan 0.000 0.454 66 E N 0.859 121.108 120.200 0.082 0.000 2.051 66 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 66 E C 2.418 179.050 176.600 0.053 0.000 0.991 66 E CA 1.359 57.792 56.400 0.056 0.000 0.799 66 E CB -0.201 29.496 29.700 -0.005 0.000 0.748 66 E HN 0.390 nan 8.360 nan 0.000 0.449 67 S N -0.160 115.566 115.700 0.043 0.000 2.356 67 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 67 S C 2.084 176.702 174.600 0.031 0.000 1.032 67 S CA 1.449 59.668 58.200 0.031 0.000 1.005 67 S CB -0.406 62.812 63.200 0.030 0.000 0.867 67 S HN 0.447 nan 8.310 nan 0.000 0.449 68 A N 1.637 124.513 122.820 0.094 0.000 1.892 68 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 68 A C 2.523 180.185 177.584 0.129 0.000 1.188 68 A CA 2.217 54.353 52.037 0.166 0.000 0.631 68 A CB -1.572 17.585 19.000 0.261 0.000 0.822 68 A HN 0.848 nan 8.150 nan 0.000 0.447 69 A N -0.137 122.769 122.820 0.143 0.000 1.883 69 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 69 A C 2.196 179.824 177.584 0.073 0.000 1.186 69 A CA 1.627 53.748 52.037 0.141 0.000 0.624 69 A CB -0.549 18.556 19.000 0.176 0.000 0.822 69 A HN 0.581 nan 8.150 nan 0.000 0.444 70 R N -0.431 120.079 120.500 0.018 0.000 2.159 70 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 70 R C 1.980 178.238 176.300 -0.070 0.000 1.131 70 R CA 1.615 57.706 56.100 -0.015 0.000 0.982 70 R CB -0.218 30.070 30.300 -0.019 0.000 0.868 70 R HN 0.527 nan 8.270 nan 0.000 0.453 71 K N -1.095 119.190 120.400 -0.191 0.000 2.168 71 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 71 K C 1.052 177.440 176.600 -0.354 0.000 1.049 71 K CA 0.830 56.871 56.287 -0.410 0.000 0.974 71 K CB 0.319 32.291 32.500 -0.881 0.000 0.792 71 K HN 0.128 nan 8.250 nan 0.000 0.463 72 Y N -1.672 118.665 120.300 0.061 0.000 2.444 72 Y HA 0.063 4.613 4.550 -0.000 0.000 0.252 72 Y C 1.745 177.662 175.900 0.029 0.000 1.091 72 Y CA -0.925 57.197 58.100 0.036 0.000 1.276 72 Y CB -0.381 38.094 38.460 0.025 0.000 1.170 72 Y HN 0.047 nan 8.280 nan 0.000 0.517 73 Y N 1.599 121.920 120.300 0.036 0.000 2.097 73 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 73 Y C 2.158 178.028 175.900 -0.050 0.000 1.152 73 Y CA 1.951 60.011 58.100 -0.067 0.000 1.136 73 Y CB -0.171 38.211 38.460 -0.130 0.000 0.975 73 Y HN -0.028 nan 8.280 nan 0.000 0.498 74 Q N 0.297 120.123 119.800 0.043 0.000 2.368 74 Q HA -0.148 4.192 4.340 -0.000 0.000 0.210 74 Q C 1.299 177.248 176.000 -0.085 0.000 0.982 74 Q CA 1.422 57.201 55.803 -0.039 0.000 0.884 74 Q CB -0.117 28.654 28.738 0.055 0.000 0.933 74 Q HN 0.678 nan 8.270 nan 0.000 0.460 75 E N -0.020 120.150 120.200 -0.050 0.000 2.511 75 E HA 0.059 4.409 4.350 -0.000 0.000 0.209 75 E C -0.196 176.357 176.600 -0.078 0.000 0.986 75 E CA -0.066 56.308 56.400 -0.042 0.000 0.974 75 E CB 0.630 30.342 29.700 0.020 0.000 1.030 75 E HN 0.259 nan 8.360 nan 0.000 0.490 76 E N 2.114 122.237 120.200 -0.129 0.000 2.366 76 E HA 0.032 4.382 4.350 -0.000 0.000 0.266 76 E C -1.679 174.821 176.600 -0.166 0.000 1.015 76 E CA -1.652 54.662 56.400 -0.143 0.000 0.906 76 E CB 0.956 30.548 29.700 -0.181 0.000 0.979 76 E HN -0.080 nan 8.360 nan 0.000 0.443 77 P HA -0.209 nan 4.420 nan 0.000 0.213 77 P C 1.248 178.481 177.300 -0.110 0.000 1.170 77 P CA 1.246 64.287 63.100 -0.098 0.000 0.902 77 P CB 0.246 31.904 31.700 -0.071 0.000 0.789 78 E N -0.586 119.554 120.200 -0.100 0.000 2.233 78 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 78 E C 1.792 178.299 176.600 -0.154 0.000 1.004 78 E CA 1.155 57.498 56.400 -0.096 0.000 0.819 78 E CB -0.516 29.147 29.700 -0.062 0.000 0.738 78 E HN 0.111 nan 8.360 nan 0.000 0.478 79 A N 0.725 123.376 122.820 -0.282 0.000 2.067 79 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 79 A C 1.976 179.398 177.584 -0.270 0.000 1.158 79 A CA 0.889 52.651 52.037 -0.458 0.000 0.661 79 A CB -0.273 18.088 19.000 -1.065 0.000 0.801 79 A HN 0.168 nan 8.150 nan 0.000 0.452 80 R N -0.423 119.968 120.500 -0.183 0.000 2.081 80 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 80 R C 1.900 178.165 176.300 -0.058 0.000 1.131 80 R CA 1.444 57.482 56.100 -0.104 0.000 0.960 80 R CB -0.510 29.741 30.300 -0.082 0.000 0.856 80 R HN 0.528 nan 8.270 nan 0.000 0.436 81 L N 0.082 121.274 121.223 -0.052 0.000 2.072 81 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 81 L C 2.429 179.299 176.870 0.000 0.000 1.079 81 L CA 0.806 55.633 54.840 -0.021 0.000 0.752 81 L CB -0.517 41.533 42.059 -0.016 0.000 0.906 81 L HN -0.019 nan 8.230 nan 0.000 0.436 82 V N 0.319 120.233 119.914 -0.000 0.000 2.490 82 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 82 V C 2.123 178.266 176.094 0.081 0.000 1.061 82 V CA 1.784 64.121 62.300 0.061 0.000 1.064 82 V CB -1.011 30.878 31.823 0.111 0.000 0.670 82 V HN 0.765 nan 8.190 nan 0.000 0.461 83 G N -0.207 108.623 108.800 0.051 0.000 2.451 83 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 83 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 83 G C 0.331 175.300 174.900 0.115 0.000 1.033 83 G CA 0.770 45.907 45.100 0.061 0.000 0.633 83 G HN 0.489 nan 8.290 nan 0.000 0.537 84 L N 1.918 123.249 121.223 0.180 0.000 2.482 84 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 84 L C 1.681 178.688 176.870 0.228 0.000 1.228 84 L CA 0.132 55.080 54.840 0.180 0.000 0.827 84 L CB 0.555 42.729 42.059 0.192 0.000 1.099 84 L HN 0.523 nan 8.230 nan 0.000 0.494 85 S N 1.268 117.053 115.700 0.141 0.000 2.576 85 S HA 0.022 4.492 4.470 -0.000 0.000 0.272 85 S C 0.940 175.571 174.600 0.052 0.000 1.352 85 S CA -0.653 57.625 58.200 0.130 0.000 1.021 85 S CB 0.790 64.029 63.200 0.064 0.000 0.887 85 S HN 0.563 nan 8.310 nan 0.000 0.542 86 L N 1.404 122.624 121.223 -0.005 0.000 1.997 86 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 86 L C 2.333 179.127 176.870 -0.128 0.000 1.074 86 L CA 2.284 56.980 54.840 -0.239 0.000 0.763 86 L CB -1.476 40.537 42.059 -0.076 0.000 0.890 86 L HN 0.857 nan 8.230 nan 0.000 0.434 87 E N -0.155 120.014 120.200 -0.053 0.000 2.097 87 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 87 E C 1.992 178.562 176.600 -0.051 0.000 1.000 87 E CA 1.631 58.005 56.400 -0.044 0.000 0.804 87 E CB -0.460 29.225 29.700 -0.024 0.000 0.740 87 E HN 0.573 nan 8.360 nan 0.000 0.454 88 D N -0.771 119.612 120.400 -0.028 0.000 2.149 88 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 88 D C 1.807 178.083 176.300 -0.040 0.000 0.972 88 D CA 0.695 54.681 54.000 -0.024 0.000 0.835 88 D CB -0.360 40.447 40.800 0.013 0.000 0.966 88 D HN 0.225 nan 8.370 nan 0.000 0.476 89 Y N 1.726 121.928 120.300 -0.163 0.000 2.165 89 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 89 Y C 2.111 177.913 175.900 -0.164 0.000 1.155 89 Y CA 1.370 59.350 58.100 -0.200 0.000 1.164 89 Y CB -0.403 37.759 38.460 -0.496 0.000 0.978 89 Y HN -0.091 nan 8.280 nan 0.000 0.513 90 L N 0.025 121.083 121.223 -0.276 0.000 2.056 90 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 90 L C 2.428 179.151 176.870 -0.245 0.000 1.078 90 L CA 1.702 56.374 54.840 -0.279 0.000 0.749 90 L CB -0.577 41.409 42.059 -0.122 0.000 0.901 90 L HN 0.141 nan 8.230 nan 0.000 0.433 91 K N -0.196 120.102 120.400 -0.169 0.000 2.113 91 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 91 K C 2.247 178.759 176.600 -0.147 0.000 1.047 91 K CA 1.507 57.718 56.287 -0.127 0.000 0.928 91 K CB -0.199 32.249 32.500 -0.087 0.000 0.716 91 K HN 0.246 nan 8.250 nan 0.000 0.446 92 R N 0.572 120.954 120.500 -0.198 0.000 2.066 92 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 92 R C 2.383 178.542 176.300 -0.236 0.000 1.122 92 R CA 0.793 56.780 56.100 -0.188 0.000 0.974 92 R CB -0.081 30.118 30.300 -0.168 0.000 0.871 92 R HN 0.107 nan 8.270 nan 0.000 0.435 93 M N 1.072 120.419 119.600 -0.421 0.000 2.117 93 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 93 M C 1.849 178.021 176.300 -0.213 0.000 1.065 93 M CA 1.635 56.709 55.300 -0.377 0.000 1.114 93 M CB -0.357 31.849 32.600 -0.658 0.000 1.361 93 M HN 0.295 nan 8.290 nan 0.000 0.408 94 L N 0.246 121.348 121.223 -0.202 0.000 2.201 94 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 94 L C 1.481 178.303 176.870 -0.080 0.000 1.105 94 L CA 0.277 55.037 54.840 -0.134 0.000 0.775 94 L CB -0.575 41.414 42.059 -0.115 0.000 0.913 94 L HN 0.338 nan 8.230 nan 0.000 0.440 95 S N 0.119 115.772 115.700 -0.079 0.000 2.533 95 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 95 S C 0.015 174.614 174.600 -0.003 0.000 1.304 95 S CA -0.737 57.441 58.200 -0.038 0.000 1.063 95 S CB 0.493 63.664 63.200 -0.047 0.000 0.881 95 S HN 0.173 nan 8.310 nan 0.000 0.493 96 D N 2.774 123.195 120.400 0.034 0.000 2.449 96 D HA 0.120 4.760 4.640 -0.000 0.000 0.236 96 D C 0.918 177.258 176.300 0.066 0.000 1.149 96 D CA 1.054 55.099 54.000 0.074 0.000 0.878 96 D CB 0.215 41.079 40.800 0.107 0.000 1.198 96 D HN 0.740 nan 8.370 nan 0.000 0.446 97 N N -0.081 118.667 118.700 0.081 0.000 2.900 97 N HA -0.267 4.473 4.740 -0.000 0.000 0.240 97 N C -0.400 175.224 175.510 0.191 0.000 0.953 97 N CA 0.742 53.867 53.050 0.125 0.000 0.950 97 N CB -0.951 37.600 38.487 0.106 0.000 1.102 97 N HN 0.549 nan 8.380 nan 0.000 0.593 98 E N 0.691 120.968 120.200 0.129 0.000 2.384 98 E HA 0.054 4.403 4.350 -0.000 0.000 0.266 98 E C -0.369 176.432 176.600 0.334 0.000 1.012 98 E CA -0.183 56.287 56.400 0.117 0.000 0.901 98 E CB 0.329 30.043 29.700 0.023 0.000 0.967 98 E HN 0.043 nan 8.360 nan 0.000 0.435 99 W N 3.133 124.468 121.300 0.058 0.000 2.266 99 W HA 0.447 5.107 4.660 -0.000 0.000 0.317 99 W C 0.734 177.225 176.519 -0.047 0.000 1.310 99 W CA -0.936 56.436 57.345 0.045 0.000 1.207 99 W CB 0.882 30.367 29.460 0.042 0.000 1.199 99 W HN 0.599 nan 8.180 nan 0.000 0.544 100 G N 1.447 110.202 108.800 -0.075 0.000 2.400 100 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 100 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 100 G C -0.600 173.691 174.900 -1.014 0.000 1.154 100 G CA -0.154 44.492 45.100 -0.756 0.000 0.852 100 G HN 0.443 nan 8.290 nan 0.000 0.511 101 S N -1.354 113.728 115.700 -1.029 0.000 3.287 101 S HA 0.487 4.957 4.470 -0.000 0.000 0.324 101 S C 1.912 176.205 174.600 -0.513 0.000 1.205 101 S CA 0.631 58.498 58.200 -0.555 0.000 1.020 101 S CB 0.388 63.484 63.200 -0.173 0.000 1.398 101 S HN 0.974 nan 8.310 nan 0.000 0.679 102 T N 1.019 115.432 114.554 -0.234 0.000 2.904 102 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 102 T C 1.898 176.397 174.700 -0.335 0.000 1.059 102 T CA 1.595 63.571 62.100 -0.207 0.000 1.137 102 T CB -0.497 68.426 68.868 0.092 0.000 0.879 102 T HN 0.309 nan 8.240 nan 0.000 0.467 103 L N 1.599 122.703 121.223 -0.199 0.000 2.027 103 L HA 0.075 4.415 4.340 -0.000 0.000 0.206 103 L C 2.360 179.117 176.870 -0.189 0.000 1.074 103 L CA 1.837 56.584 54.840 -0.155 0.000 0.745 103 L CB -0.952 41.065 42.059 -0.070 0.000 0.898 103 L HN 0.103 nan 8.230 nan 0.000 0.433 104 E N 0.286 120.365 120.200 -0.202 0.000 2.058 104 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 104 E C 2.260 178.768 176.600 -0.152 0.000 0.997 104 E CA 1.628 57.953 56.400 -0.125 0.000 0.801 104 E CB -0.758 28.806 29.700 -0.227 0.000 0.746 104 E HN 0.608 nan 8.360 nan 0.000 0.450 105 A N 0.508 123.124 122.820 -0.340 0.000 1.892 105 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 105 A C 2.355 179.558 177.584 -0.635 0.000 1.188 105 A CA 2.358 54.122 52.037 -0.456 0.000 0.631 105 A CB -1.130 17.347 19.000 -0.873 0.000 0.822 105 A HN 0.288 nan 8.150 nan 0.000 0.447 106 S N -0.993 114.234 115.700 -0.789 0.000 2.356 106 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 106 S C 2.123 176.627 174.600 -0.160 0.000 1.032 106 S CA 1.893 59.877 58.200 -0.360 0.000 1.005 106 S CB -0.422 62.689 63.200 -0.148 0.000 0.867 106 S HN 0.535 nan 8.310 nan 0.000 0.449 107 M N 0.395 119.932 119.600 -0.105 0.000 2.200 107 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 107 M C 2.158 178.496 176.300 0.062 0.000 1.066 107 M CA 1.139 56.450 55.300 0.018 0.000 1.127 107 M CB -0.411 32.258 32.600 0.116 0.000 1.379 107 M HN 0.331 nan 8.290 nan 0.000 0.420 108 L N -0.205 121.046 121.223 0.046 0.000 2.093 108 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 108 L C 2.833 179.719 176.870 0.026 0.000 1.085 108 L CA 0.993 55.873 54.840 0.068 0.000 0.755 108 L CB -0.768 41.337 42.059 0.076 0.000 0.904 108 L HN 0.290 nan 8.230 nan 0.000 0.435 109 A N 0.295 123.104 122.820 -0.019 0.000 1.883 109 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 109 A C 2.307 179.877 177.584 -0.023 0.000 1.186 109 A CA 1.833 53.866 52.037 -0.007 0.000 0.624 109 A CB -0.357 18.659 19.000 0.027 0.000 0.822 109 A HN 0.330 nan 8.150 nan 0.000 0.444 110 K N -0.865 119.481 120.400 -0.089 0.000 2.057 110 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 110 K C 2.156 178.771 176.600 0.026 0.000 1.049 110 K CA 1.578 57.757 56.287 -0.180 0.000 0.931 110 K CB -0.085 32.013 32.500 -0.670 0.000 0.714 110 K HN 0.578 nan 8.250 nan 0.000 0.440 111 E N 1.116 121.405 120.200 0.149 0.000 2.046 111 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 111 E C 1.635 178.316 176.600 0.136 0.000 0.982 111 E CA 1.306 57.853 56.400 0.244 0.000 0.800 111 E CB 0.043 29.880 29.700 0.228 0.000 0.756 111 E HN 0.157 nan 8.360 nan 0.000 0.449 112 M N -0.419 119.234 119.600 0.088 0.000 2.618 112 M HA 0.202 4.682 4.480 -0.000 0.000 0.240 112 M C 0.938 177.268 176.300 0.049 0.000 1.123 112 M CA 0.642 55.977 55.300 0.059 0.000 1.060 112 M CB 0.328 32.953 32.600 0.041 0.000 1.535 112 M HN 0.312 nan 8.290 nan 0.000 0.507 113 G N 3.061 111.891 108.800 0.050 0.000 2.356 113 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 113 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 113 G C 0.033 174.949 174.900 0.027 0.000 1.022 113 G CA 0.805 45.927 45.100 0.036 0.000 0.961 113 G HN 0.671 nan 8.290 nan 0.000 0.510 114 I N -4.373 116.209 120.570 0.021 0.000 3.617 114 I HA 0.954 5.123 4.170 -0.000 0.000 0.283 114 I C -0.055 176.072 176.117 0.016 0.000 1.160 114 I CA -1.266 60.046 61.300 0.019 0.000 1.084 114 I CB 1.974 39.984 38.000 0.016 0.000 1.365 114 I HN -0.058 nan 8.210 nan 0.000 0.494 115 T N 2.652 117.215 114.554 0.015 0.000 2.840 115 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 115 T C -0.484 174.224 174.700 0.013 0.000 0.991 115 T CA -0.266 61.839 62.100 0.008 0.000 0.964 115 T CB 1.073 69.928 68.868 -0.022 0.000 0.954 115 T HN 0.332 nan 8.240 nan 0.000 0.438 116 I N 4.128 124.727 120.570 0.049 0.000 2.441 116 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 116 I C -0.498 175.653 176.117 0.056 0.000 0.994 116 I CA -0.968 60.365 61.300 0.055 0.000 1.144 116 I CB 1.796 39.834 38.000 0.063 0.000 1.314 116 I HN 0.443 nan 8.210 nan 0.000 0.445 117 I N 6.514 127.063 120.570 -0.036 0.000 2.436 117 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 117 I C -0.568 175.420 176.117 -0.215 0.000 1.010 117 I CA -0.531 60.638 61.300 -0.219 0.000 1.098 117 I CB 2.290 40.088 38.000 -0.337 0.000 1.266 117 I HN 0.377 nan 8.210 nan 0.000 0.434 118 I N 5.026 125.479 120.570 -0.195 0.000 2.354 118 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 118 I C -1.092 174.899 176.117 -0.211 0.000 0.989 118 I CA -0.272 60.999 61.300 -0.048 0.000 1.188 118 I CB 1.027 39.150 38.000 0.205 0.000 1.342 118 I HN 0.432 nan 8.210 nan 0.000 0.457 119 W N 4.389 125.757 121.300 0.112 0.000 2.529 119 W HA 0.522 5.182 4.660 0.000 0.000 0.321 119 W C -0.186 176.359 176.519 0.043 0.000 1.047 119 W CA -0.607 56.772 57.345 0.057 0.000 1.216 119 W CB 2.068 31.527 29.460 -0.002 0.000 1.357 119 W HN 0.339 nan 8.180 nan 0.000 0.489 120 T N 0.287 114.992 114.554 0.251 0.000 2.794 120 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 120 T C -0.342 174.397 174.700 0.065 0.000 0.987 120 T CA -0.817 61.356 62.100 0.121 0.000 0.993 120 T CB 1.598 70.515 68.868 0.083 0.000 0.939 120 T HN 0.373 nan 8.240 nan 0.000 0.449 126 E N 0.309 120.484 120.200 -0.042 0.000 2.314 126 E HA 0.465 4.815 4.350 -0.000 0.000 0.262 126 E C -0.124 176.388 176.600 -0.147 0.000 1.093 126 E CA -0.831 55.517 56.400 -0.087 0.000 0.908 126 E CB 2.000 31.657 29.700 -0.071 0.000 1.091 126 E HN -0.159 nan 8.360 nan 0.000 0.425 127 V N 2.614 122.356 119.914 -0.287 0.000 2.368 127 V HA -0.006 4.114 4.120 -0.000 0.000 0.266 127 V C 1.052 177.030 176.094 -0.193 0.000 1.045 127 V CA 0.048 62.152 62.300 -0.326 0.000 0.899 127 V CB 0.538 31.886 31.823 -0.791 0.000 1.006 127 V HN 0.727 nan 8.190 nan 0.000 0.470 128 E N 3.509 123.661 120.200 -0.080 0.000 2.028 128 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 128 E C 0.698 177.289 176.600 -0.014 0.000 0.988 128 E CA 1.350 57.724 56.400 -0.043 0.000 0.799 128 E CB 0.253 29.943 29.700 -0.017 0.000 0.755 128 E HN 0.817 nan 8.360 nan 0.000 0.447 129 A N -0.390 122.465 122.820 0.057 0.000 2.540 129 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 129 A C -1.043 176.656 177.584 0.192 0.000 1.083 129 A CA -0.196 51.894 52.037 0.088 0.000 0.650 129 A CB 1.461 20.480 19.000 0.031 0.000 1.292 129 A HN 0.161 nan 8.150 nan 0.000 0.435 130 G N -0.341 108.480 108.800 0.035 0.000 2.638 130 G HA2 0.626 4.586 3.960 -0.000 0.000 0.302 130 G HA3 0.626 4.586 3.960 -0.000 0.000 0.302 130 G C -1.161 173.666 174.900 -0.121 0.000 1.365 130 G CA -0.470 44.414 45.100 -0.359 0.000 0.987 130 G HN 0.731 nan 8.290 nan 0.000 0.495 131 I N 0.822 121.250 120.570 -0.237 0.000 2.433 131 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 131 I C -0.197 175.634 176.117 -0.476 0.000 1.001 131 I CA -0.853 60.296 61.300 -0.253 0.000 1.119 131 I CB 2.392 40.276 38.000 -0.193 0.000 1.289 131 I HN 0.283 nan 8.210 nan 0.000 0.438 132 K N 6.166 126.173 120.400 -0.656 0.000 2.376 132 K HA 0.582 4.902 4.320 -0.000 0.000 0.257 132 K C -1.689 174.483 176.600 -0.713 0.000 0.939 132 K CA -0.432 55.452 56.287 -0.672 0.000 0.809 132 K CB 1.210 33.129 32.500 -0.967 0.000 1.121 132 K HN 0.350 nan 8.250 nan 0.000 0.425 133 F N 2.617 122.469 119.950 -0.163 0.000 2.426 133 F HA 0.600 5.127 4.527 -0.000 0.000 0.348 133 F C 0.742 176.485 175.800 -0.096 0.000 1.124 133 F CA -0.287 57.642 58.000 -0.119 0.000 1.008 133 F CB 2.098 41.038 39.000 -0.100 0.000 1.139 133 F HN 0.739 nan 8.300 nan 0.000 0.452 134 G N 2.414 111.256 108.800 0.071 0.000 2.697 134 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 134 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 134 G C -1.224 173.708 174.900 0.053 0.000 1.179 134 G CA -1.309 43.818 45.100 0.045 0.000 0.765 134 G HN 0.542 nan 8.290 nan 0.000 0.649 135 D N 0.277 120.710 120.400 0.055 0.000 2.380 135 D HA 0.608 5.248 4.640 -0.000 0.000 0.254 135 D C 1.221 177.468 176.300 -0.087 0.000 1.288 135 D CA 1.495 55.478 54.000 -0.028 0.000 1.008 135 D CB 0.635 41.437 40.800 0.003 0.000 1.099 135 D HN 2.021 nan 8.370 nan 0.000 0.537 136 G N -0.102 108.630 108.800 -0.113 0.000 2.661 136 G HA2 0.149 4.109 3.960 -0.000 0.000 0.685 136 G HA3 0.149 4.109 3.960 -0.000 0.000 0.685 136 G C -1.277 173.553 174.900 -0.117 0.000 1.298 136 G CA -0.094 44.965 45.100 -0.068 0.000 0.855 136 G HN 0.806 nan 8.290 nan 0.000 0.560 137 D N -2.133 118.251 120.400 -0.027 0.000 2.566 137 D HA 0.563 5.203 4.640 -0.000 0.000 0.254 137 D C 1.370 177.690 176.300 0.033 0.000 1.090 137 D CA 0.094 54.092 54.000 -0.004 0.000 1.034 137 D CB 1.189 42.048 40.800 0.098 0.000 1.434 137 D HN 1.448 nan 8.370 nan 0.000 0.509 138 V N 0.126 120.049 119.914 0.014 0.000 2.867 138 V HA -0.125 3.995 4.120 -0.000 0.000 0.260 138 V C 1.191 177.258 176.094 -0.045 0.000 1.099 138 V CA 1.429 63.746 62.300 0.028 0.000 1.122 138 V CB -1.002 30.854 31.823 0.055 0.000 0.708 138 V HN 0.473 nan 8.190 nan 0.000 0.490 139 F N 1.812 121.835 119.950 0.121 0.000 2.149 139 F HA 0.003 4.530 4.527 -0.000 0.000 0.294 139 F C 2.770 178.627 175.800 0.096 0.000 1.095 139 F CA 1.945 59.995 58.000 0.085 0.000 1.276 139 F CB -1.341 37.694 39.000 0.059 0.000 1.023 139 F HN 0.291 nan 8.300 nan 0.000 0.480 140 T N -0.986 113.722 114.554 0.255 0.000 2.915 140 T HA 0.140 4.490 4.350 -0.000 0.000 0.269 140 T C 1.198 175.973 174.700 0.124 0.000 1.071 140 T CA 0.511 62.707 62.100 0.160 0.000 1.132 140 T CB -0.917 68.018 68.868 0.112 0.000 0.878 140 T HN 0.189 nan 8.240 nan 0.000 0.479 141 A N 1.517 124.408 122.820 0.117 0.000 2.448 141 A HA 0.452 4.771 4.320 -0.000 0.000 0.239 141 A C 0.324 177.966 177.584 0.097 0.000 1.080 141 A CA -0.468 51.620 52.037 0.084 0.000 0.779 141 A CB 0.092 19.134 19.000 0.069 0.000 1.026 141 A HN 0.284 nan 8.150 nan 0.000 0.499 142 V N 3.912 123.857 119.914 0.052 0.000 2.389 142 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 142 V C 0.023 176.135 176.094 0.030 0.000 1.049 142 V CA -0.382 61.936 62.300 0.030 0.000 0.932 142 V CB 0.142 31.949 31.823 -0.025 0.000 1.011 142 V HN 0.790 nan 8.190 nan 0.000 0.475 143 N N 5.293 124.028 118.700 0.057 0.000 2.437 143 N HA 0.472 5.212 4.740 -0.000 0.000 0.259 143 N C -0.968 174.550 175.510 0.014 0.000 0.983 143 N CA -0.567 52.522 53.050 0.066 0.000 0.937 143 N CB 2.262 40.773 38.487 0.041 0.000 1.122 143 N HN 0.313 nan 8.380 nan 0.000 0.499 144 L N 1.972 123.230 121.223 0.058 0.000 2.334 144 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 144 L C -0.363 176.630 176.870 0.204 0.000 1.020 144 L CA -0.911 53.990 54.840 0.101 0.000 0.812 144 L CB 1.427 43.547 42.059 0.101 0.000 1.264 144 L HN 0.385 nan 8.230 nan 0.000 0.439 145 L N 2.462 123.812 121.223 0.212 0.000 2.343 145 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 145 L C -1.092 175.886 176.870 0.179 0.000 0.996 145 L CA -0.250 54.705 54.840 0.192 0.000 0.831 145 L CB 0.921 43.044 42.059 0.107 0.000 1.232 145 L HN 0.597 nan 8.230 nan 0.000 0.413 146 H N 3.267 122.322 119.070 -0.025 0.000 2.488 146 H HA 0.787 5.343 4.556 -0.000 0.000 0.322 146 H C -0.878 174.330 175.328 -0.199 0.000 1.078 146 H CA 0.018 55.874 56.048 -0.320 0.000 1.260 146 H CB 1.241 30.778 29.762 -0.375 0.000 1.425 146 H HN 0.722 nan 8.280 nan 0.000 0.471 147 S N 2.572 117.953 115.700 -0.533 0.000 2.546 147 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 147 S C 0.715 175.038 174.600 -0.462 0.000 1.121 147 S CA -0.324 57.631 58.200 -0.408 0.000 0.887 147 S CB 1.444 64.544 63.200 -0.167 0.000 1.094 147 S HN 1.281 nan 8.310 nan 0.000 0.474 148 G N 1.555 110.148 108.800 -0.346 0.000 2.168 148 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 148 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 148 G C 0.576 175.314 174.900 -0.269 0.000 0.997 148 G CA 0.433 45.386 45.100 -0.245 0.000 0.708 148 G HN 1.285 nan 8.290 nan 0.000 0.520 149 Q N -2.505 117.002 119.800 -0.488 0.000 2.450 149 Q HA -0.318 4.022 4.340 -0.000 0.000 0.255 149 Q C 1.418 177.340 176.000 -0.129 0.000 1.003 149 Q CA 2.617 58.254 55.803 -0.277 0.000 1.097 149 Q CB -2.749 25.976 28.738 -0.022 0.000 1.544 149 Q HN 1.680 nan 8.270 nan 0.000 0.531 150 T N -5.937 108.439 114.554 -0.296 0.000 3.073 150 T HA 0.206 4.556 4.350 -0.000 0.000 0.264 150 T C -0.034 174.360 174.700 -0.511 0.000 0.893 150 T CA 0.455 62.257 62.100 -0.496 0.000 0.863 150 T CB 0.375 69.123 68.868 -0.201 0.000 1.247 150 T HN 0.421 nan 8.240 nan 0.000 0.546 151 H N -0.375 118.436 119.070 -0.431 0.000 2.771 151 H HA 0.639 5.195 4.556 -0.000 0.000 0.361 151 H C -1.935 173.228 175.328 -0.275 0.000 1.108 151 H CA -0.979 54.904 56.048 -0.274 0.000 1.201 151 H CB 1.338 30.991 29.762 -0.182 0.000 1.681 151 H HN 0.114 nan 8.280 nan 0.000 0.534 152 F N 2.465 122.179 119.950 -0.393 0.000 2.522 152 F HA 0.426 4.953 4.527 -0.000 0.000 0.324 152 F C -0.289 175.364 175.800 -0.244 0.000 1.077 152 F CA -0.495 57.406 58.000 -0.164 0.000 0.944 152 F CB 1.853 40.784 39.000 -0.115 0.000 1.175 152 F HN 0.490 nan 8.300 nan 0.000 0.468 153 D N 0.573 121.066 120.400 0.155 0.000 2.581 153 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 153 D C -1.050 175.303 176.300 0.089 0.000 1.143 153 D CA -0.537 53.528 54.000 0.110 0.000 0.881 153 D CB 2.348 43.238 40.800 0.150 0.000 1.500 153 D HN 0.577 nan 8.370 nan 0.000 0.458 154 A N 1.209 124.062 122.820 0.056 0.000 2.331 154 A HA 0.576 4.896 4.320 -0.000 0.000 0.283 154 A C -0.298 177.306 177.584 0.035 0.000 1.142 154 A CA -0.388 51.668 52.037 0.032 0.000 0.812 154 A CB 0.235 19.251 19.000 0.027 0.000 1.074 154 A HN 0.467 nan 8.150 nan 0.000 0.497 155 L N 2.839 124.057 121.223 -0.009 0.000 2.277 155 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 155 L C 0.500 177.444 176.870 0.123 0.000 1.028 155 L CA -0.350 54.464 54.840 -0.043 0.000 0.835 155 L CB 1.029 42.791 42.059 -0.496 0.000 1.215 155 L HN 0.802 nan 8.230 nan 0.000 0.425 156 R N 3.496 124.127 120.500 0.218 0.000 2.234 156 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 156 R C -0.169 176.359 176.300 0.380 0.000 1.054 156 R CA -0.446 55.806 56.100 0.253 0.000 0.912 156 R CB 0.616 31.018 30.300 0.170 0.000 1.030 156 R HN 0.520 nan 8.270 nan 0.000 0.455 157 I N 5.311 126.107 120.570 0.377 0.000 2.775 157 I HA -0.114 4.056 4.170 -0.000 0.000 0.290 157 I C 0.446 176.693 176.117 0.216 0.000 1.203 157 I CA 0.356 61.799 61.300 0.239 0.000 1.433 157 I CB 0.409 38.532 38.000 0.205 0.000 1.354 157 I HN 0.484 nan 8.210 nan 0.000 0.579 158 L N 8.434 129.774 121.223 0.196 0.000 2.426 158 L HA 0.082 4.422 4.340 -0.000 0.000 0.271 158 L C -1.271 175.793 176.870 0.324 0.000 1.169 158 L CA -1.222 53.774 54.840 0.260 0.000 0.836 158 L CB 0.108 42.315 42.059 0.245 0.000 1.112 158 L HN 0.436 nan 8.230 nan 0.000 0.465 159 P HA -0.242 nan 4.420 nan 0.000 0.218 159 P C 1.039 178.292 177.300 -0.078 0.000 1.150 159 P CA 1.113 64.241 63.100 0.047 0.000 0.841 159 P CB 0.130 31.830 31.700 0.000 0.000 0.784 160 Q N -1.578 118.039 119.800 -0.305 0.000 2.325 160 Q HA -0.113 4.227 4.340 -0.000 0.000 0.211 160 Q C 0.338 175.787 176.000 -0.919 0.000 0.988 160 Q CA 1.219 56.520 55.803 -0.836 0.000 0.887 160 Q CB -0.694 27.168 28.738 -1.460 0.000 0.915 160 Q HN 0.399 nan 8.270 nan 0.000 0.440 161 F N -2.830 117.086 119.950 -0.056 0.000 2.613 161 F HA 0.823 5.350 4.527 0.000 0.000 0.314 161 F C 0.377 176.161 175.800 -0.026 0.000 1.075 161 F CA -0.775 57.175 58.000 -0.082 0.000 0.945 161 F CB 1.459 40.407 39.000 -0.087 0.000 1.310 161 F HN -0.195 nan 8.300 nan 0.000 0.467 162 E N -0.705 119.582 120.200 0.144 0.000 2.368 162 E HA 0.802 5.152 4.350 -0.000 0.000 0.267 162 E C -1.091 175.551 176.600 0.070 0.000 1.216 162 E CA -0.547 55.920 56.400 0.112 0.000 0.891 162 E CB 1.691 31.435 29.700 0.073 0.000 1.524 162 E HN 0.873 nan 8.360 nan 0.000 0.445 168 A N 1.329 124.157 122.820 0.013 0.000 2.583 168 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 168 A C -1.344 176.235 177.584 -0.008 0.000 1.151 168 A CA -0.681 51.356 52.037 0.001 0.000 0.695 168 A CB 1.030 20.027 19.000 -0.005 0.000 1.290 168 A HN 0.596 nan 8.150 nan 0.000 0.419 169 L N 1.880 123.088 121.223 -0.026 0.000 2.477 169 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 169 L C 0.995 177.837 176.870 -0.046 0.000 1.157 169 L CA 0.206 55.023 54.840 -0.039 0.000 0.889 169 L CB 0.544 42.559 42.059 -0.073 0.000 1.158 169 L HN 0.918 nan 8.230 nan 0.000 0.473 170 S N 4.392 120.074 115.700 -0.030 0.000 2.655 170 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 170 S C 1.169 175.746 174.600 -0.038 0.000 1.240 170 S CA -0.783 57.401 58.200 -0.026 0.000 0.986 170 S CB 0.943 64.138 63.200 -0.009 0.000 0.985 170 S HN 0.694 nan 8.310 nan 0.000 0.562 171 L N -0.212 120.994 121.223 -0.028 0.000 2.141 171 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 171 L C 2.623 179.476 176.870 -0.028 0.000 1.094 171 L CA 1.100 55.924 54.840 -0.026 0.000 0.763 171 L CB -0.514 41.537 42.059 -0.013 0.000 0.908 171 L HN 0.686 nan 8.230 nan 0.000 0.437 172 M N 0.060 119.642 119.600 -0.031 0.000 2.229 172 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 172 M C 1.564 177.795 176.300 -0.115 0.000 1.063 172 M CA 1.596 56.857 55.300 -0.065 0.000 1.114 172 M CB -0.349 32.230 32.600 -0.034 0.000 1.387 172 M HN 0.074 nan 8.290 nan 0.000 0.420 173 D N -0.219 120.140 120.400 -0.067 0.000 2.117 173 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 173 D C 2.077 178.370 176.300 -0.012 0.000 0.987 173 D CA 1.180 55.150 54.000 -0.050 0.000 0.829 173 D CB -0.242 40.548 40.800 -0.017 0.000 0.961 173 D HN 0.411 nan 8.370 nan 0.000 0.460 174 R N 0.233 120.741 120.500 0.013 0.000 2.096 174 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 174 R C 2.376 178.709 176.300 0.054 0.000 1.127 174 R CA 0.682 56.850 56.100 0.113 0.000 0.968 174 R CB -0.318 30.032 30.300 0.083 0.000 0.861 174 R HN 0.100 nan 8.270 nan 0.000 0.440 175 V N 1.119 121.013 119.914 -0.034 0.000 2.427 175 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 175 V C 2.183 178.191 176.094 -0.143 0.000 1.051 175 V CA 1.543 63.799 62.300 -0.074 0.000 1.048 175 V CB -0.333 31.435 31.823 -0.092 0.000 0.666 175 V HN 0.252 nan 8.190 nan 0.000 0.456 176 I N 0.535 120.961 120.570 -0.240 0.000 2.226 176 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 176 I C 2.659 178.710 176.117 -0.110 0.000 1.100 176 I CA 1.490 62.623 61.300 -0.280 0.000 1.374 176 I CB -0.537 37.270 38.000 -0.321 0.000 1.057 176 I HN 0.279 nan 8.210 nan 0.000 0.413 177 A N 0.268 123.058 122.820 -0.050 0.000 1.883 177 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 177 A C 2.409 179.949 177.584 -0.074 0.000 1.186 177 A CA 1.971 53.988 52.037 -0.034 0.000 0.624 177 A CB -0.995 18.026 19.000 0.036 0.000 0.822 177 A HN 0.248 nan 8.150 nan 0.000 0.444 178 V N 0.475 120.350 119.914 -0.065 0.000 2.427 178 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 178 V C 2.286 178.347 176.094 -0.056 0.000 1.051 178 V CA 2.338 64.593 62.300 -0.075 0.000 1.048 178 V CB -0.832 30.962 31.823 -0.048 0.000 0.666 178 V HN 0.750 nan 8.190 nan 0.000 0.456 179 D N -0.582 119.793 120.400 -0.043 0.000 2.182 179 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 179 D C 2.215 178.504 176.300 -0.019 0.000 0.986 179 D CA 1.136 55.126 54.000 -0.016 0.000 0.847 179 D CB 0.032 40.838 40.800 0.010 0.000 0.942 179 D HN 0.307 nan 8.370 nan 0.000 0.467 180 Q N -0.403 119.377 119.800 -0.034 0.000 2.079 180 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 180 Q C 2.347 178.318 176.000 -0.048 0.000 0.974 180 Q CA 0.865 56.648 55.803 -0.034 0.000 0.840 180 Q CB -0.454 28.261 28.738 -0.038 0.000 0.898 180 Q HN 0.526 nan 8.270 nan 0.000 0.430 181 L N -0.701 120.481 121.223 -0.069 0.000 2.552 181 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 181 L C 0.704 177.534 176.870 -0.067 0.000 1.146 181 L CA 0.400 55.191 54.840 -0.082 0.000 0.858 181 L CB -0.690 41.297 42.059 -0.120 0.000 0.969 181 L HN -0.078 nan 8.230 nan 0.000 0.451 182 T N -3.237 111.286 114.554 -0.051 0.000 2.940 182 T HA 0.588 4.938 4.350 -0.000 0.000 0.288 182 T C -0.001 174.681 174.700 -0.029 0.000 1.033 182 T CA -0.475 61.601 62.100 -0.041 0.000 1.033 182 T CB 1.555 70.403 68.868 -0.033 0.000 1.079 182 T HN 0.133 nan 8.240 nan 0.000 0.496 183 S N 0.248 115.933 115.700 -0.026 0.000 2.525 183 S HA 0.394 4.864 4.470 -0.000 0.000 0.278 183 S C 0.604 175.197 174.600 -0.013 0.000 1.234 183 S CA -0.762 57.426 58.200 -0.020 0.000 1.058 183 S CB 0.444 63.632 63.200 -0.021 0.000 0.983 183 S HN 0.680 nan 8.310 nan 0.000 0.495 184 S N 2.754 118.450 115.700 -0.008 0.000 2.574 184 S HA 0.059 4.529 4.470 -0.000 0.000 0.242 184 S C 1.656 176.253 174.600 -0.006 0.000 0.982 184 S CA 0.045 58.243 58.200 -0.003 0.000 0.977 184 S CB 0.011 63.213 63.200 0.003 0.000 0.814 184 S HN 0.856 nan 8.310 nan 0.000 0.464 185 S N 0.815 116.510 115.700 -0.009 0.000 2.442 185 S HA -0.009 4.461 4.470 -0.000 0.000 0.236 185 S C 1.092 175.687 174.600 -0.008 0.000 1.007 185 S CA 0.292 58.487 58.200 -0.009 0.000 0.965 185 S CB -0.274 62.919 63.200 -0.011 0.000 0.773 185 S HN 0.351 nan 8.310 nan 0.000 0.504 186 S N 1.212 116.908 115.700 -0.007 0.000 2.558 186 S HA 0.053 4.523 4.470 -0.000 0.000 0.288 186 S C 0.725 175.322 174.600 -0.005 0.000 1.318 186 S CA -0.377 57.820 58.200 -0.006 0.000 1.056 186 S CB 0.241 63.438 63.200 -0.006 0.000 0.853 186 S HN 0.358 nan 8.310 nan 0.000 0.505 187 D N 2.783 123.180 120.400 -0.005 0.000 2.224 187 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 187 D C 1.626 177.924 176.300 -0.004 0.000 0.965 187 D CA 1.173 55.170 54.000 -0.005 0.000 0.852 187 D CB -0.020 40.777 40.800 -0.005 0.000 0.947 187 D HN 0.870 nan 8.370 nan 0.000 0.494 188 E N -0.011 120.187 120.200 -0.003 0.000 2.478 188 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 188 E C 0.459 177.059 176.600 0.000 0.000 1.046 188 E CA 0.445 56.844 56.400 -0.002 0.000 0.870 188 E CB 0.104 29.803 29.700 -0.002 0.000 0.818 188 E HN 0.209 nan 8.360 nan 0.000 0.527 189 L N 1.705 122.928 121.223 0.000 0.000 2.365 189 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 189 L C -0.230 176.643 176.870 0.005 0.000 1.000 189 L CA -1.113 53.729 54.840 0.004 0.000 0.819 189 L CB 1.782 43.843 42.059 0.004 0.000 1.284 189 L HN -0.012 nan 8.230 nan 0.000 0.418 190 Q N 1.512 121.318 119.800 0.011 0.000 2.257 190 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 190 Q C -1.182 174.833 176.000 0.025 0.000 0.997 190 Q CA -0.847 54.961 55.803 0.008 0.000 0.873 190 Q CB 2.198 30.935 28.738 -0.002 0.000 1.312 190 Q HN 0.420 nan 8.270 nan 0.000 0.450 191 D N 1.329 121.740 120.400 0.019 0.000 2.351 191 D HA -0.024 4.616 4.640 -0.000 0.000 0.251 191 D C 0.813 177.146 176.300 0.055 0.000 1.137 191 D CA 0.031 54.056 54.000 0.042 0.000 0.879 191 D CB 0.723 41.536 40.800 0.022 0.000 1.181 191 D HN 0.555 nan 8.370 nan 0.000 0.448 192 Y N 2.570 122.863 120.300 -0.012 0.000 2.151 192 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 192 Y C 2.356 178.249 175.900 -0.011 0.000 1.166 192 Y CA 2.966 61.061 58.100 -0.008 0.000 1.163 192 Y CB -0.048 38.411 38.460 -0.003 0.000 0.974 192 Y HN 0.530 nan 8.280 nan 0.000 0.511 193 E N 1.015 121.245 120.200 0.049 0.000 2.153 193 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 193 E C 1.009 177.540 176.600 -0.115 0.000 0.988 193 E CA 2.269 58.638 56.400 -0.051 0.000 0.811 193 E CB -1.605 28.106 29.700 0.018 0.000 0.746 193 E HN 0.890 nan 8.360 nan 0.000 0.466 194 D N 0.000 120.352 120.400 -0.080 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 194 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683