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 3neh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRVIDTHCD ALYKLQAGKG KYTFQDAEEL DVNFERLIEA KMLLQGFAIF DATA SEQUENCE LDEDIPVEHK WKKAVEQVNI FKQHVLHKGG IIHHVKKWCD LENLPEDKIG DATA SEQUENCE AMLTLEGIEP IGRDLDKLTQ LLDGGVLSVG LTWNNANLAA DGIMEERGAG DATA SEQUENCE LTRFGKDIIH LLNERKVFTD VSHLSVKAFW ETLEQAEFVI ASHSNAKAIC DATA SEQUENCE SHPRNLDDEQ IKAMIEHDAM IHVVFYPLFT TNNGVADTED VIRHIDHICE DATA SEQUENCE LGGLKNIGFG SDFDGIPDHV KGLEHVGKYQ SFLETLEKHY TKEEIEGFAS DATA SEQUENCE RNFLNHLPK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.039 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 3 L N 0.902 122.155 121.223 0.049 0.000 2.422 3 L HA 0.652 4.987 4.340 -0.009 0.000 0.264 3 L C -0.145 176.756 176.870 0.051 0.000 0.984 3 L CA -1.134 53.736 54.840 0.051 0.000 0.819 3 L CB 1.947 44.043 42.059 0.062 0.000 1.330 3 L HN 0.622 nan 8.230 nan 0.000 0.410 4 R N 1.195 121.723 120.500 0.046 0.000 2.694 4 R HA 0.434 4.768 4.340 -0.009 0.000 0.268 4 R C -0.691 175.630 176.300 0.035 0.000 1.061 4 R CA -0.398 55.725 56.100 0.039 0.000 1.133 4 R CB 0.830 31.158 30.300 0.047 0.000 1.020 4 R HN 0.282 nan 8.270 nan 0.000 0.475 5 V N 3.818 123.728 119.914 -0.007 0.000 2.604 5 V HA 0.468 4.582 4.120 -0.009 0.000 0.305 5 V C 0.305 176.375 176.094 -0.039 0.000 1.043 5 V CA -0.706 61.554 62.300 -0.066 0.000 0.888 5 V CB 2.104 33.722 31.823 -0.341 0.000 0.995 5 V HN 0.523 nan 8.190 nan 0.000 0.429 6 I N 3.848 124.419 120.570 0.002 0.000 2.389 6 I HA 0.446 4.611 4.170 -0.009 0.000 0.288 6 I C -0.802 175.317 176.117 0.002 0.000 0.999 6 I CA -0.207 61.071 61.300 -0.038 0.000 1.129 6 I CB 1.682 39.625 38.000 -0.095 0.000 1.288 6 I HN 0.603 nan 8.210 nan 0.000 0.444 7 D N 4.721 125.106 120.400 -0.025 0.000 2.492 7 D HA 0.179 4.814 4.640 -0.009 0.000 0.248 7 D C 0.725 176.977 176.300 -0.079 0.000 1.101 7 D CA -0.300 53.737 54.000 0.062 0.000 0.840 7 D CB 2.174 43.077 40.800 0.172 0.000 1.209 7 D HN 0.646 nan 8.370 nan 0.000 0.524 8 T N 0.596 115.069 114.554 -0.134 0.000 3.113 8 T HA 0.039 4.384 4.350 -0.009 0.000 0.256 8 T C 0.570 175.216 174.700 -0.090 0.000 1.131 8 T CA 0.480 62.434 62.100 -0.243 0.000 1.074 8 T CB -0.051 68.497 68.868 -0.534 0.000 0.944 8 T HN 0.488 nan 8.240 nan 0.000 0.516 9 H N 0.212 119.159 119.070 -0.204 0.000 3.224 9 H HA 0.497 5.048 4.556 -0.007 0.000 0.331 9 H C -1.040 174.132 175.328 -0.261 0.000 1.002 9 H CA -1.337 54.554 56.048 -0.262 0.000 1.473 9 H CB 0.918 30.438 29.762 -0.403 0.000 1.830 9 H HN 0.490 nan 8.280 nan 0.000 0.485 10 C N 2.822 121.826 119.300 -0.494 0.000 2.889 10 C HA 0.552 5.007 4.460 -0.009 0.000 0.307 10 C C -0.139 174.644 174.990 -0.344 0.000 1.251 10 C CA -0.724 58.105 59.018 -0.314 0.000 1.593 10 C CB 2.212 29.832 27.740 -0.201 0.000 2.104 10 C HN 0.855 nan 8.230 nan 0.000 0.476 11 D N 1.193 121.514 120.400 -0.131 0.000 2.738 11 D HA 0.229 4.864 4.640 -0.009 0.000 0.246 11 D C 1.641 178.032 176.300 0.152 0.000 1.270 11 D CA 0.410 54.400 54.000 -0.017 0.000 0.833 11 D CB 1.009 41.789 40.800 -0.035 0.000 1.040 11 D HN 0.811 nan 8.370 nan 0.000 0.487 12 A N 0.274 123.200 122.820 0.178 0.000 1.948 12 A HA -0.173 4.142 4.320 -0.009 0.000 0.220 12 A C 2.184 179.938 177.584 0.284 0.000 1.177 12 A CA 0.979 53.192 52.037 0.292 0.000 0.636 12 A CB -0.349 18.946 19.000 0.493 0.000 0.815 12 A HN 0.317 nan 8.150 nan 0.000 0.449 13 L N -2.399 118.993 121.223 0.281 0.000 2.027 13 L HA -0.175 4.160 4.340 -0.009 0.000 0.206 13 L C 2.602 179.580 176.870 0.180 0.000 1.074 13 L CA 1.850 56.808 54.840 0.198 0.000 0.745 13 L CB -0.813 41.340 42.059 0.158 0.000 0.898 13 L HN 0.597 nan 8.230 nan 0.000 0.433 14 Y N 1.237 121.600 120.300 0.104 0.000 2.165 14 Y HA -0.352 4.194 4.550 -0.007 0.000 0.286 14 Y C 2.700 178.664 175.900 0.107 0.000 1.155 14 Y CA 2.107 60.270 58.100 0.104 0.000 1.164 14 Y CB -0.062 38.504 38.460 0.176 0.000 0.978 14 Y HN 0.003 nan 8.280 nan 0.000 0.513 15 K N 0.061 120.603 120.400 0.237 0.000 2.031 15 K HA -0.099 4.215 4.320 -0.009 0.000 0.205 15 K C 2.029 178.742 176.600 0.189 0.000 1.049 15 K CA 1.499 57.892 56.287 0.176 0.000 0.939 15 K CB -0.321 32.291 32.500 0.186 0.000 0.717 15 K HN 0.405 nan 8.250 nan 0.000 0.438 16 L N 0.854 122.193 121.223 0.193 0.000 2.042 16 L HA -0.255 4.080 4.340 -0.009 0.000 0.210 16 L C 2.834 179.738 176.870 0.057 0.000 1.076 16 L CA 1.594 56.549 54.840 0.192 0.000 0.749 16 L CB -0.463 41.679 42.059 0.138 0.000 0.893 16 L HN 0.419 nan 8.230 nan 0.000 0.432 17 Q N -0.190 119.604 119.800 -0.011 0.000 2.050 17 Q HA -0.229 4.105 4.340 -0.009 0.000 0.202 17 Q C 2.284 178.201 176.000 -0.139 0.000 0.980 17 Q CA 1.795 57.545 55.803 -0.087 0.000 0.840 17 Q CB -0.095 28.574 28.738 -0.116 0.000 0.898 17 Q HN 0.534 nan 8.270 nan 0.000 0.424 18 A N 0.071 122.771 122.820 -0.200 0.000 1.969 18 A HA -0.073 4.242 4.320 -0.009 0.000 0.218 18 A C 2.152 179.661 177.584 -0.124 0.000 1.169 18 A CA 1.417 53.328 52.037 -0.210 0.000 0.635 18 A CB -0.932 17.887 19.000 -0.301 0.000 0.810 18 A HN 0.584 nan 8.150 nan 0.000 0.445 19 G N -1.170 107.581 108.800 -0.082 0.000 2.484 19 G HA2 -0.030 3.925 3.960 -0.009 0.000 0.218 19 G HA3 -0.030 3.925 3.960 -0.009 0.000 0.218 19 G C 0.782 175.501 174.900 -0.302 0.000 1.130 19 G CA 0.665 45.577 45.100 -0.314 0.000 0.784 19 G HN 0.527 nan 8.290 nan 0.000 0.543 20 K N -1.235 119.052 120.400 -0.187 0.000 3.096 20 K HA -0.204 4.110 4.320 -0.009 0.000 0.266 20 K C 1.239 177.735 176.600 -0.173 0.000 1.043 20 K CA 0.304 56.495 56.287 -0.160 0.000 0.758 20 K CB -1.617 30.797 32.500 -0.143 0.000 1.260 20 K HN 1.076 nan 8.250 nan 0.000 0.481 21 G N 0.258 108.944 108.800 -0.189 0.000 2.175 21 G HA2 -0.383 3.572 3.960 -0.009 0.000 0.244 21 G HA3 -0.383 3.572 3.960 -0.009 0.000 0.244 21 G C 0.611 175.399 174.900 -0.187 0.000 0.982 21 G CA 0.754 45.745 45.100 -0.182 0.000 0.641 21 G HN 0.523 nan 8.290 nan 0.000 0.527 22 K N -0.798 119.425 120.400 -0.295 0.000 2.296 22 K HA 0.168 4.483 4.320 -0.009 0.000 0.200 22 K C 0.183 176.636 176.600 -0.246 0.000 1.048 22 K CA 0.405 56.496 56.287 -0.327 0.000 0.966 22 K CB 0.130 32.340 32.500 -0.483 0.000 0.754 22 K HN 0.309 nan 8.250 nan 0.000 0.466 23 Y N 1.676 121.955 120.300 -0.035 0.000 2.328 23 Y HA 0.226 4.771 4.550 -0.009 0.000 0.337 23 Y C -0.014 175.882 175.900 -0.006 0.000 1.008 23 Y CA -1.328 56.766 58.100 -0.010 0.000 1.129 23 Y CB 1.806 40.277 38.460 0.018 0.000 1.185 23 Y HN -0.136 nan 8.280 nan 0.000 0.476 24 T N 4.287 118.943 114.554 0.170 0.000 2.728 24 T HA 0.119 4.464 4.350 -0.009 0.000 0.296 24 T C 0.852 175.644 174.700 0.152 0.000 0.940 24 T CA -0.340 61.831 62.100 0.118 0.000 1.013 24 T CB -0.097 68.811 68.868 0.067 0.000 0.912 24 T HN 0.566 nan 8.240 nan 0.000 0.484 25 F N 4.316 124.295 119.950 0.049 0.000 2.333 25 F HA -0.043 4.479 4.527 -0.009 0.000 0.300 25 F C 2.267 178.123 175.800 0.093 0.000 1.083 25 F CA 1.796 59.837 58.000 0.069 0.000 1.395 25 F CB -0.122 38.918 39.000 0.066 0.000 1.056 25 F HN 0.759 nan 8.300 nan 0.000 0.529 26 Q N 0.928 120.773 119.800 0.076 0.000 2.112 26 Q HA -0.248 4.087 4.340 -0.009 0.000 0.206 26 Q C 0.665 176.655 176.000 -0.016 0.000 0.987 26 Q CA 2.399 58.233 55.803 0.051 0.000 0.858 26 Q CB -0.165 28.612 28.738 0.066 0.000 0.905 26 Q HN 0.575 nan 8.270 nan 0.000 0.420 27 D N -2.617 117.749 120.400 -0.056 0.000 2.672 27 D HA 0.162 4.797 4.640 -0.009 0.000 0.321 27 D C -0.731 175.516 176.300 -0.089 0.000 1.496 27 D CA 0.255 54.206 54.000 -0.082 0.000 0.901 27 D CB -0.883 39.895 40.800 -0.036 0.000 1.441 27 D HN 0.319 nan 8.370 nan 0.000 0.423 28 A N 0.961 123.740 122.820 -0.069 0.000 2.545 28 A HA 0.233 4.548 4.320 -0.009 0.000 0.253 28 A C 1.118 178.633 177.584 -0.116 0.000 1.074 28 A CA 0.115 52.126 52.037 -0.043 0.000 0.760 28 A CB 0.297 19.311 19.000 0.025 0.000 1.005 28 A HN 0.072 nan 8.150 nan 0.000 0.506 29 E N 1.804 121.946 120.200 -0.097 0.000 2.204 29 E HA -0.143 4.202 4.350 -0.009 0.000 0.195 29 E C 1.372 177.887 176.600 -0.142 0.000 0.990 29 E CA 1.843 58.161 56.400 -0.137 0.000 0.821 29 E CB -0.036 29.607 29.700 -0.095 0.000 0.750 29 E HN 0.882 nan 8.360 nan 0.000 0.477 30 E N -0.140 119.983 120.200 -0.129 0.000 2.427 30 E HA 0.006 4.351 4.350 -0.009 0.000 0.196 30 E C -0.134 176.308 176.600 -0.264 0.000 1.028 30 E CA 0.189 56.490 56.400 -0.166 0.000 0.864 30 E CB 0.120 29.726 29.700 -0.158 0.000 0.813 30 E HN 0.191 nan 8.360 nan 0.000 0.514 31 L N 1.973 123.032 121.223 -0.273 0.000 2.260 31 L HA 0.108 4.443 4.340 -0.009 0.000 0.289 31 L C 0.477 177.244 176.870 -0.171 0.000 1.057 31 L CA -0.598 54.112 54.840 -0.217 0.000 0.811 31 L CB 1.051 43.009 42.059 -0.169 0.000 1.184 31 L HN -0.076 nan 8.230 nan 0.000 0.429 32 D N 1.813 122.149 120.400 -0.107 0.000 2.149 32 D HA -0.082 4.553 4.640 -0.009 0.000 0.198 32 D C 0.514 176.651 176.300 -0.272 0.000 0.990 32 D CA 1.258 55.143 54.000 -0.192 0.000 0.839 32 D CB 0.220 40.996 40.800 -0.040 0.000 0.948 32 D HN 0.160 nan 8.370 nan 0.000 0.460 33 V N 1.867 121.720 119.914 -0.102 0.000 2.357 33 V HA 0.348 4.463 4.120 -0.009 0.000 0.284 33 V C -0.187 175.851 176.094 -0.094 0.000 1.018 33 V CA -0.783 61.492 62.300 -0.041 0.000 0.841 33 V CB 1.374 33.269 31.823 0.120 0.000 0.991 33 V HN 0.194 nan 8.190 nan 0.000 0.437 34 N N 3.084 121.600 118.700 -0.308 0.000 2.774 34 N HA 0.396 5.131 4.740 -0.009 0.000 0.264 34 N C 0.255 175.406 175.510 -0.598 0.000 1.415 34 N CA -0.968 51.630 53.050 -0.753 0.000 0.815 34 N CB 0.867 39.052 38.487 -0.502 0.000 1.514 34 N HN 0.225 nan 8.380 nan 0.000 0.523 35 F N 0.575 120.006 119.950 -0.865 0.000 2.069 35 F HA -0.044 4.477 4.527 -0.009 0.000 0.298 35 F C 1.736 177.439 175.800 -0.163 0.000 1.113 35 F CA 1.854 59.659 58.000 -0.324 0.000 1.214 35 F CB -0.210 38.698 39.000 -0.153 0.000 0.978 35 F HN 0.665 nan 8.300 nan 0.000 0.474 36 E N -0.189 119.851 120.200 -0.267 0.000 2.085 36 E HA -0.241 4.103 4.350 -0.009 0.000 0.194 36 E C 2.344 178.788 176.600 -0.261 0.000 0.994 36 E CA 1.377 57.595 56.400 -0.303 0.000 0.801 36 E CB -0.262 29.340 29.700 -0.162 0.000 0.743 36 E HN 0.457 nan 8.360 nan 0.000 0.453 37 R N 0.403 120.767 120.500 -0.227 0.000 2.090 37 R HA -0.037 4.298 4.340 -0.009 0.000 0.228 37 R C 2.464 178.712 176.300 -0.086 0.000 1.110 37 R CA 0.663 56.672 56.100 -0.152 0.000 0.973 37 R CB -0.162 30.025 30.300 -0.188 0.000 0.869 37 R HN 0.143 nan 8.270 nan 0.000 0.440 38 L N 0.409 121.571 121.223 -0.102 0.000 2.083 38 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 38 L C 2.183 179.009 176.870 -0.074 0.000 1.083 38 L CA 0.864 55.691 54.840 -0.022 0.000 0.752 38 L CB -0.338 41.761 42.059 0.065 0.000 0.899 38 L HN 0.189 nan 8.230 nan 0.000 0.433 39 I N -0.019 120.422 120.570 -0.215 0.000 2.179 39 I HA -0.306 3.859 4.170 -0.009 0.000 0.242 39 I C 2.524 178.580 176.117 -0.101 0.000 1.088 39 I CA 1.572 62.747 61.300 -0.208 0.000 1.357 39 I CB -0.973 36.814 38.000 -0.355 0.000 1.051 39 I HN 0.429 nan 8.210 nan 0.000 0.409 40 E N 1.001 121.148 120.200 -0.087 0.000 2.118 40 E HA -0.209 4.136 4.350 -0.009 0.000 0.195 40 E C 2.184 178.799 176.600 0.025 0.000 0.992 40 E CA 1.407 57.792 56.400 -0.026 0.000 0.804 40 E CB 0.050 29.743 29.700 -0.011 0.000 0.741 40 E HN 0.451 nan 8.360 nan 0.000 0.458 41 A N 0.845 123.695 122.820 0.049 0.000 2.121 41 A HA -0.109 4.206 4.320 -0.009 0.000 0.218 41 A C 0.683 178.302 177.584 0.058 0.000 1.154 41 A CA 1.024 53.128 52.037 0.111 0.000 0.679 41 A CB -0.224 18.878 19.000 0.171 0.000 0.795 41 A HN 0.303 nan 8.150 nan 0.000 0.458 42 K N -2.135 118.280 120.400 0.025 0.000 3.096 42 K HA -0.206 4.109 4.320 -0.009 0.000 0.266 42 K C -0.078 176.532 176.600 0.016 0.000 1.043 42 K CA 0.728 57.025 56.287 0.017 0.000 0.758 42 K CB -1.858 30.658 32.500 0.026 0.000 1.260 42 K HN 0.543 nan 8.250 nan 0.000 0.481 43 M N 1.116 120.728 119.600 0.020 0.000 2.251 43 M HA 0.018 4.493 4.480 -0.009 0.000 0.343 43 M C 1.005 177.336 176.300 0.052 0.000 1.245 43 M CA 0.110 55.425 55.300 0.024 0.000 1.061 43 M CB 0.722 33.360 32.600 0.063 0.000 1.723 43 M HN 0.347 nan 8.290 nan 0.000 0.449 44 L N 5.606 126.860 121.223 0.051 0.000 2.362 44 L HA 0.508 4.842 4.340 -0.009 0.000 0.204 44 L C -0.744 176.193 176.870 0.112 0.000 1.060 44 L CA 0.844 55.733 54.840 0.081 0.000 0.827 44 L CB 0.374 42.481 42.059 0.079 0.000 1.027 44 L HN 0.673 nan 8.230 nan 0.000 0.474 45 L N 0.328 121.606 121.223 0.092 0.000 2.562 45 L HA 0.506 4.841 4.340 -0.009 0.000 0.266 45 L C -1.354 175.556 176.870 0.068 0.000 0.949 45 L CA -0.283 54.626 54.840 0.115 0.000 0.879 45 L CB 1.454 43.579 42.059 0.110 0.000 1.278 45 L HN 0.182 nan 8.230 nan 0.000 0.404 46 Q N 2.794 122.674 119.800 0.134 0.000 2.322 46 Q HA 0.752 5.087 4.340 -0.009 0.000 0.265 46 Q C -0.371 175.648 176.000 0.032 0.000 0.985 46 Q CA -0.159 55.662 55.803 0.030 0.000 0.849 46 Q CB 2.080 30.823 28.738 0.007 0.000 1.274 46 Q HN 0.871 nan 8.270 nan 0.000 0.449 47 G N 3.147 111.884 108.800 -0.105 0.000 2.339 47 G HA2 0.476 4.431 3.960 -0.009 0.000 0.287 47 G HA3 0.476 4.431 3.960 -0.009 0.000 0.287 47 G C -1.174 173.574 174.900 -0.253 0.000 1.163 47 G CA -0.315 44.745 45.100 -0.068 0.000 0.872 47 G HN 0.529 nan 8.290 nan 0.000 0.464 48 F N 2.120 122.013 119.950 -0.095 0.000 2.347 48 F HA 0.512 5.034 4.527 -0.008 0.000 0.366 48 F C 0.860 176.529 175.800 -0.219 0.000 1.107 48 F CA -0.710 57.207 58.000 -0.138 0.000 1.058 48 F CB 1.670 40.618 39.000 -0.087 0.000 1.236 48 F HN 0.624 nan 8.300 nan 0.000 0.456 49 A N 4.739 127.450 122.820 -0.181 0.000 2.425 49 A HA 0.517 4.832 4.320 -0.009 0.000 0.249 49 A C -0.094 177.491 177.584 0.001 0.000 1.084 49 A CA -0.274 51.676 52.037 -0.145 0.000 0.781 49 A CB 0.077 18.855 19.000 -0.370 0.000 1.019 49 A HN 0.735 nan 8.150 nan 0.000 0.490 50 I N 2.220 122.814 120.570 0.040 0.000 2.304 50 I HA 0.408 4.573 4.170 -0.009 0.000 0.291 50 I C -0.675 175.538 176.117 0.160 0.000 1.018 50 I CA 0.186 61.523 61.300 0.061 0.000 1.260 50 I CB 0.495 38.499 38.000 0.008 0.000 1.390 50 I HN 0.616 nan 8.210 nan 0.000 0.475 51 F N 7.879 127.824 119.950 -0.008 0.000 2.605 51 F HA 0.589 5.110 4.527 -0.010 0.000 0.320 51 F C -1.885 173.916 175.800 0.000 0.000 1.159 51 F CA -0.625 57.341 58.000 -0.057 0.000 0.999 51 F CB 1.221 40.132 39.000 -0.148 0.000 1.258 51 F HN 0.123 nan 8.300 nan 0.000 0.464 52 L N 4.855 125.501 121.223 -0.963 0.000 2.329 52 L HA 0.417 4.752 4.340 -0.009 0.000 0.279 52 L C -0.228 175.971 176.870 -1.119 0.000 1.014 52 L CA -1.173 53.244 54.840 -0.705 0.000 0.814 52 L CB 1.233 43.087 42.059 -0.342 0.000 1.257 52 L HN 0.522 nan 8.230 nan 0.000 0.424 53 D N 1.984 122.098 120.400 -0.477 0.000 2.601 53 D HA -0.097 4.538 4.640 -0.009 0.000 0.229 53 D C 1.112 177.230 176.300 -0.303 0.000 1.140 53 D CA 0.412 54.243 54.000 -0.282 0.000 0.862 53 D CB 0.979 41.803 40.800 0.040 0.000 1.192 53 D HN 0.682 nan 8.370 nan 0.000 0.480 54 E N 1.276 121.339 120.200 -0.228 0.000 2.401 54 E HA -0.199 4.146 4.350 -0.009 0.000 0.199 54 E C 0.727 177.325 176.600 -0.003 0.000 1.023 54 E CA 0.767 57.125 56.400 -0.070 0.000 0.859 54 E CB 0.021 29.800 29.700 0.133 0.000 0.780 54 E HN 0.400 nan 8.360 nan 0.000 0.523 55 D N 0.886 121.283 120.400 -0.005 0.000 2.354 55 D HA -0.042 4.592 4.640 -0.009 0.000 0.209 55 D C 0.604 176.913 176.300 0.016 0.000 1.015 55 D CA -0.239 53.775 54.000 0.023 0.000 0.867 55 D CB -0.036 40.788 40.800 0.040 0.000 0.933 55 D HN 0.059 nan 8.370 nan 0.000 0.520 56 I N 2.961 123.523 120.570 -0.012 0.000 2.742 56 I HA 0.091 4.255 4.170 -0.009 0.000 0.287 56 I C -1.980 174.156 176.117 0.032 0.000 1.186 56 I CA -2.043 59.264 61.300 0.012 0.000 1.417 56 I CB -0.384 37.601 38.000 -0.025 0.000 1.377 56 I HN -0.132 nan 8.210 nan 0.000 0.556 57 P HA 0.066 nan 4.420 nan 0.000 0.270 57 P C 1.273 178.569 177.300 -0.007 0.000 1.223 57 P CA -0.316 62.797 63.100 0.023 0.000 0.785 57 P CB 0.773 32.475 31.700 0.004 0.000 0.923 58 V N 1.415 121.316 119.914 -0.021 0.000 2.469 58 V HA -0.234 3.881 4.120 -0.009 0.000 0.251 58 V C 2.142 178.211 176.094 -0.041 0.000 1.064 58 V CA 2.248 64.541 62.300 -0.011 0.000 1.066 58 V CB -1.215 30.604 31.823 -0.006 0.000 0.667 58 V HN 0.715 nan 8.190 nan 0.000 0.461 59 E N -0.164 119.945 120.200 -0.152 0.000 2.427 59 E HA -0.197 4.148 4.350 -0.009 0.000 0.196 59 E C 1.218 177.671 176.600 -0.244 0.000 1.028 59 E CA 1.336 57.598 56.400 -0.229 0.000 0.864 59 E CB -0.381 29.120 29.700 -0.332 0.000 0.813 59 E HN 0.838 nan 8.360 nan 0.000 0.514 60 H N -0.342 118.756 119.070 0.046 0.000 2.893 60 H HA 0.293 4.844 4.556 -0.009 0.000 0.270 60 H C 1.451 176.806 175.328 0.045 0.000 1.095 60 H CA -0.276 55.796 56.048 0.041 0.000 1.186 60 H CB 0.742 30.510 29.762 0.010 0.000 1.562 60 H HN -0.017 nan 8.280 nan 0.000 0.536 61 K N 0.753 121.241 120.400 0.146 0.000 2.057 61 K HA -0.176 4.139 4.320 -0.009 0.000 0.207 61 K C 1.713 178.407 176.600 0.156 0.000 1.049 61 K CA 1.301 57.655 56.287 0.111 0.000 0.931 61 K CB -0.006 32.549 32.500 0.091 0.000 0.714 61 K HN 0.437 nan 8.250 nan 0.000 0.440 62 W N 2.424 123.739 121.300 0.025 0.000 2.354 62 W HA -0.239 4.415 4.660 -0.009 0.000 0.315 62 W C 1.890 178.423 176.519 0.024 0.000 1.206 62 W CA 1.420 58.779 57.345 0.024 0.000 1.290 62 W CB -0.088 29.388 29.460 0.027 0.000 1.152 62 W HN 0.001 nan 8.180 nan 0.000 0.489 63 K N 0.730 121.130 120.400 -0.000 0.000 2.044 63 K HA -0.246 4.069 4.320 -0.009 0.000 0.210 63 K C 2.036 178.531 176.600 -0.175 0.000 1.049 63 K CA 1.919 58.135 56.287 -0.120 0.000 0.927 63 K CB -0.217 32.302 32.500 0.032 0.000 0.713 63 K HN -0.114 nan 8.250 nan 0.000 0.443 64 K N 0.102 120.444 120.400 -0.096 0.000 2.148 64 K HA -0.061 4.254 4.320 -0.009 0.000 0.204 64 K C 2.076 178.587 176.600 -0.149 0.000 1.050 64 K CA 1.183 57.406 56.287 -0.107 0.000 0.942 64 K CB -0.312 32.148 32.500 -0.068 0.000 0.724 64 K HN 0.281 nan 8.250 nan 0.000 0.446 65 A N 1.110 123.818 122.820 -0.188 0.000 1.873 65 A HA -0.103 4.212 4.320 -0.009 0.000 0.215 65 A C 2.496 179.885 177.584 -0.324 0.000 1.186 65 A CA 1.454 53.360 52.037 -0.220 0.000 0.616 65 A CB -0.675 18.211 19.000 -0.190 0.000 0.823 65 A HN 0.044 nan 8.150 nan 0.000 0.442 66 V N 0.159 119.761 119.914 -0.521 0.000 2.407 66 V HA -0.286 3.829 4.120 -0.009 0.000 0.248 66 V C 2.503 178.445 176.094 -0.254 0.000 1.055 66 V CA 2.337 64.350 62.300 -0.478 0.000 1.049 66 V CB -0.733 30.725 31.823 -0.608 0.000 0.662 66 V HN 0.775 nan 8.190 nan 0.000 0.455 67 E N -0.241 119.835 120.200 -0.206 0.000 2.085 67 E HA -0.292 4.053 4.350 -0.009 0.000 0.194 67 E C 2.300 178.846 176.600 -0.091 0.000 0.994 67 E CA 1.642 57.967 56.400 -0.126 0.000 0.801 67 E CB -0.083 29.551 29.700 -0.109 0.000 0.743 67 E HN 0.677 nan 8.360 nan 0.000 0.453 68 Q N -0.233 119.509 119.800 -0.097 0.000 2.119 68 Q HA -0.132 4.203 4.340 -0.009 0.000 0.201 68 Q C 2.349 178.321 176.000 -0.047 0.000 0.972 68 Q CA 1.440 57.212 55.803 -0.053 0.000 0.847 68 Q CB 0.120 28.833 28.738 -0.041 0.000 0.903 68 Q HN 0.241 nan 8.270 nan 0.000 0.433 69 V N 1.845 121.702 119.914 -0.095 0.000 2.407 69 V HA -0.246 3.869 4.120 -0.009 0.000 0.248 69 V C 1.730 177.815 176.094 -0.014 0.000 1.055 69 V CA 1.630 63.886 62.300 -0.074 0.000 1.049 69 V CB -0.504 31.250 31.823 -0.115 0.000 0.662 69 V HN 0.380 nan 8.190 nan 0.000 0.455 70 N N 0.119 118.786 118.700 -0.054 0.000 2.188 70 N HA -0.025 4.709 4.740 -0.009 0.000 0.184 70 N C 1.771 177.246 175.510 -0.057 0.000 1.018 70 N CA 1.316 54.330 53.050 -0.059 0.000 0.858 70 N CB -0.268 38.176 38.487 -0.071 0.000 0.989 70 N HN 0.425 nan 8.380 nan 0.000 0.426 71 I N 0.191 120.760 120.570 -0.002 0.000 2.163 71 I HA -0.292 3.873 4.170 -0.009 0.000 0.243 71 I C 2.085 178.182 176.117 -0.033 0.000 1.085 71 I CA 0.982 62.325 61.300 0.071 0.000 1.347 71 I CB -0.297 37.747 38.000 0.074 0.000 1.044 71 I HN -0.008 nan 8.210 nan 0.000 0.408 72 F N 2.037 121.848 119.950 -0.231 0.000 2.095 72 F HA -0.276 4.247 4.527 -0.008 0.000 0.298 72 F C 2.443 178.014 175.800 -0.382 0.000 1.104 72 F CA 1.875 59.643 58.000 -0.386 0.000 1.232 72 F CB -0.237 38.529 39.000 -0.389 0.000 0.987 72 F HN -0.136 nan 8.300 nan 0.000 0.475 73 K N -0.508 119.757 120.400 -0.226 0.000 2.103 73 K HA -0.144 4.171 4.320 -0.009 0.000 0.204 73 K C 2.039 178.449 176.600 -0.316 0.000 1.052 73 K CA 1.706 57.830 56.287 -0.272 0.000 0.945 73 K CB -0.213 32.223 32.500 -0.107 0.000 0.722 73 K HN 0.444 nan 8.250 nan 0.000 0.443 74 Q N -1.123 118.455 119.800 -0.370 0.000 2.297 74 Q HA -0.018 4.317 4.340 -0.009 0.000 0.203 74 Q C 1.086 176.680 176.000 -0.677 0.000 0.931 74 Q CA 0.971 56.445 55.803 -0.548 0.000 0.885 74 Q CB 0.349 28.657 28.738 -0.717 0.000 0.991 74 Q HN 0.510 nan 8.270 nan 0.000 0.498 75 H N -1.864 117.061 119.070 -0.243 0.000 2.927 75 H HA 0.133 4.684 4.556 -0.009 0.000 0.255 75 H C 1.619 176.710 175.328 -0.395 0.000 0.974 75 H CA 0.054 55.963 56.048 -0.231 0.000 1.199 75 H CB 0.979 30.650 29.762 -0.150 0.000 1.447 75 H HN -0.087 nan 8.280 nan 0.000 0.467 76 V N 0.482 120.050 119.914 -0.578 0.000 2.403 76 V HA 0.007 4.121 4.120 -0.009 0.000 0.239 76 V C 0.601 176.276 176.094 -0.698 0.000 1.041 76 V CA 0.308 62.036 62.300 -0.953 0.000 1.051 76 V CB -0.044 30.976 31.823 -1.339 0.000 0.704 76 V HN 0.097 nan 8.190 nan 0.000 0.472 77 L N 0.560 121.300 121.223 -0.806 0.000 2.483 77 L HA 0.192 4.527 4.340 -0.009 0.000 0.276 77 L C 0.818 177.503 176.870 -0.309 0.000 1.213 77 L CA 0.604 55.048 54.840 -0.660 0.000 0.843 77 L CB -1.033 40.627 42.059 -0.665 0.000 1.107 77 L HN 0.569 nan 8.230 nan 0.000 0.487 78 H N -0.708 118.206 119.070 -0.259 0.000 2.776 78 H HA -0.202 4.349 4.556 -0.008 0.000 0.300 78 H C 0.149 175.351 175.328 -0.210 0.000 1.161 78 H CA 0.946 56.889 56.048 -0.176 0.000 1.147 78 H CB -1.209 28.458 29.762 -0.157 0.000 1.366 78 H HN 0.294 nan 8.280 nan 0.000 0.397 79 K N 0.980 121.256 120.400 -0.208 0.000 2.349 79 K HA 0.373 4.688 4.320 -0.009 0.000 0.289 79 K C 1.253 177.496 176.600 -0.596 0.000 1.064 79 K CA 0.552 56.599 56.287 -0.400 0.000 0.947 79 K CB 0.347 32.651 32.500 -0.328 0.000 1.007 79 K HN 0.478 nan 8.250 nan 0.000 0.478 80 G N 3.212 111.660 108.800 -0.586 0.000 2.180 80 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.263 80 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.263 80 G C 0.990 175.901 174.900 0.019 0.000 0.989 80 G CA 0.670 45.619 45.100 -0.252 0.000 0.692 80 G HN 1.527 nan 8.290 nan 0.000 0.526 81 G N -0.603 108.195 108.800 -0.002 0.000 2.270 81 G HA2 -0.425 3.529 3.960 -0.009 0.000 0.268 81 G HA3 -0.425 3.529 3.960 -0.009 0.000 0.268 81 G C 1.360 176.321 174.900 0.102 0.000 0.982 81 G CA 1.283 46.428 45.100 0.076 0.000 0.628 81 G HN 1.117 nan 8.290 nan 0.000 0.544 82 I N 0.952 121.610 120.570 0.147 0.000 2.333 82 I HA 0.081 4.246 4.170 -0.009 0.000 0.246 82 I C 1.060 177.292 176.117 0.191 0.000 1.106 82 I CA 0.314 61.738 61.300 0.207 0.000 1.411 82 I CB -0.162 38.039 38.000 0.336 0.000 1.082 82 I HN 0.052 nan 8.210 nan 0.000 0.420 83 I N 1.974 122.645 120.570 0.169 0.000 2.578 83 I HA -0.037 4.128 4.170 -0.009 0.000 0.286 83 I C 0.040 176.131 176.117 -0.043 0.000 1.126 83 I CA 0.628 61.984 61.300 0.094 0.000 1.380 83 I CB -0.906 37.109 38.000 0.024 0.000 1.408 83 I HN 0.161 nan 8.210 nan 0.000 0.532 84 H N 5.708 124.750 119.070 -0.048 0.000 2.466 84 H HA 0.279 4.830 4.556 -0.009 0.000 0.338 84 H C -0.238 175.107 175.328 0.029 0.000 1.091 84 H CA -0.532 55.475 56.048 -0.068 0.000 1.207 84 H CB 0.880 30.646 29.762 0.007 0.000 1.466 84 H HN 0.584 nan 8.280 nan 0.000 0.493 85 H N 5.164 123.947 119.070 -0.477 0.000 2.944 85 H HA 0.207 4.758 4.556 -0.009 0.000 0.278 85 H C -0.588 174.696 175.328 -0.072 0.000 1.083 85 H CA -0.644 55.293 56.048 -0.186 0.000 1.479 85 H CB 0.399 30.055 29.762 -0.176 0.000 1.486 85 H HN 0.316 nan 8.280 nan 0.000 0.493 86 V N 7.555 127.638 119.914 0.281 0.000 2.389 86 V HA 0.002 4.117 4.120 -0.009 0.000 0.264 86 V C 0.703 176.742 176.094 -0.092 0.000 1.049 86 V CA 0.272 62.644 62.300 0.121 0.000 0.932 86 V CB 1.005 32.938 31.823 0.183 0.000 1.011 86 V HN 0.882 nan 8.190 nan 0.000 0.475 87 K N 3.674 123.901 120.400 -0.289 0.000 2.370 87 K HA 0.225 4.540 4.320 -0.009 0.000 0.194 87 K C 0.384 176.771 176.600 -0.356 0.000 1.070 87 K CA 0.228 56.270 56.287 -0.408 0.000 0.998 87 K CB 0.545 32.749 32.500 -0.493 0.000 0.911 87 K HN 0.699 nan 8.250 nan 0.000 0.533 88 K N -1.324 118.889 120.400 -0.312 0.000 2.509 88 K HA 0.195 4.510 4.320 -0.009 0.000 0.266 88 K C -0.381 176.060 176.600 -0.264 0.000 0.987 88 K CA -0.863 55.199 56.287 -0.376 0.000 0.868 88 K CB 0.564 32.945 32.500 -0.198 0.000 1.421 88 K HN -0.128 nan 8.250 nan 0.000 0.444 89 W N 0.495 121.793 121.300 -0.004 0.000 2.392 89 W HA -0.170 4.485 4.660 -0.009 0.000 0.279 89 W C 2.173 178.707 176.519 0.025 0.000 1.225 89 W CA 0.671 58.024 57.345 0.014 0.000 1.233 89 W CB -0.413 29.015 29.460 -0.053 0.000 1.122 89 W HN 0.794 nan 8.180 nan 0.000 0.561 90 C N -0.754 118.654 119.300 0.180 0.000 2.422 90 C HA -0.174 4.281 4.460 -0.009 0.000 0.279 90 C C 2.009 177.062 174.990 0.104 0.000 1.305 90 C CA 0.876 59.965 59.018 0.118 0.000 1.757 90 C CB -1.196 26.585 27.740 0.069 0.000 1.962 90 C HN 0.230 nan 8.230 nan 0.000 0.499 91 D N 1.102 121.557 120.400 0.091 0.000 2.182 91 D HA -0.096 4.539 4.640 -0.009 0.000 0.201 91 D C 1.967 178.349 176.300 0.135 0.000 0.986 91 D CA 1.253 55.317 54.000 0.107 0.000 0.847 91 D CB -0.386 40.475 40.800 0.101 0.000 0.942 91 D HN 0.562 nan 8.370 nan 0.000 0.467 92 L N 0.946 122.281 121.223 0.187 0.000 2.162 92 L HA 0.007 4.342 4.340 -0.009 0.000 0.205 92 L C 1.760 178.735 176.870 0.175 0.000 1.086 92 L CA 1.512 56.488 54.840 0.226 0.000 0.778 92 L CB -0.307 41.975 42.059 0.372 0.000 0.928 92 L HN -0.111 nan 8.230 nan 0.000 0.446 93 E N -0.426 119.872 120.200 0.164 0.000 2.204 93 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 93 E C 0.759 177.405 176.600 0.076 0.000 0.989 93 E CA 0.897 57.366 56.400 0.116 0.000 0.824 93 E CB -0.050 29.711 29.700 0.103 0.000 0.756 93 E HN 0.525 nan 8.360 nan 0.000 0.477 94 N N 0.528 119.267 118.700 0.066 0.000 2.203 94 N HA 0.045 4.780 4.740 -0.009 0.000 0.207 94 N C -0.136 175.376 175.510 0.002 0.000 1.130 94 N CA -0.133 52.936 53.050 0.032 0.000 0.861 94 N CB 0.333 38.836 38.487 0.028 0.000 1.005 94 N HN 0.056 nan 8.380 nan 0.000 0.507 95 L N 3.006 124.236 121.223 0.011 0.000 2.628 95 L HA 0.091 4.426 4.340 -0.009 0.000 0.274 95 L C -1.998 174.845 176.870 -0.045 0.000 1.209 95 L CA -0.886 53.930 54.840 -0.041 0.000 0.930 95 L CB -0.136 41.937 42.059 0.023 0.000 1.183 95 L HN -0.018 nan 8.230 nan 0.000 0.492 96 P HA 0.018 nan 4.420 nan 0.000 0.266 96 P C 0.157 177.447 177.300 -0.018 0.000 1.195 96 P CA 0.020 63.089 63.100 -0.052 0.000 0.768 96 P CB 0.456 32.111 31.700 -0.075 0.000 0.838 97 E N 1.250 121.451 120.200 0.002 0.000 2.409 97 E HA -0.155 4.190 4.350 -0.009 0.000 0.198 97 E C 0.808 177.422 176.600 0.023 0.000 1.024 97 E CA 0.746 57.156 56.400 0.017 0.000 0.861 97 E CB 0.033 29.744 29.700 0.018 0.000 0.788 97 E HN 0.578 nan 8.360 nan 0.000 0.521 98 D N 0.047 120.460 120.400 0.022 0.000 2.339 98 D HA -0.027 4.608 4.640 -0.009 0.000 0.217 98 D C 0.345 176.677 176.300 0.053 0.000 1.050 98 D CA 0.174 54.196 54.000 0.036 0.000 0.856 98 D CB 0.238 41.061 40.800 0.038 0.000 0.922 98 D HN -0.155 nan 8.370 nan 0.000 0.518 99 K N 0.684 121.109 120.400 0.043 0.000 2.098 99 K HA 0.475 4.790 4.320 -0.009 0.000 0.258 99 K C 0.084 176.742 176.600 0.095 0.000 0.973 99 K CA -0.735 55.593 56.287 0.069 0.000 0.898 99 K CB 2.226 34.734 32.500 0.013 0.000 1.057 99 K HN 0.066 nan 8.250 nan 0.000 0.447 100 I N 1.180 121.835 120.570 0.142 0.000 2.362 100 I HA 0.201 4.366 4.170 -0.009 0.000 0.289 100 I C 0.736 176.973 176.117 0.201 0.000 0.994 100 I CA -0.688 60.707 61.300 0.158 0.000 1.158 100 I CB 1.797 39.903 38.000 0.176 0.000 1.315 100 I HN 0.549 nan 8.210 nan 0.000 0.451 101 G N 4.629 113.550 108.800 0.202 0.000 2.432 101 G HA2 0.589 4.544 3.960 -0.009 0.000 0.257 101 G HA3 0.589 4.544 3.960 -0.009 0.000 0.257 101 G C -0.599 174.476 174.900 0.291 0.000 1.238 101 G CA -0.227 45.022 45.100 0.247 0.000 0.838 101 G HN 0.740 nan 8.290 nan 0.000 0.547 102 A N 2.517 125.535 122.820 0.330 0.000 2.359 102 A HA 0.739 5.054 4.320 -0.009 0.000 0.303 102 A C -0.139 177.733 177.584 0.481 0.000 1.066 102 A CA -0.718 51.599 52.037 0.467 0.000 0.730 102 A CB 1.210 20.448 19.000 0.396 0.000 1.211 102 A HN 1.086 nan 8.150 nan 0.000 0.439 103 M N 1.897 121.738 119.600 0.403 0.000 2.602 103 M HA 0.789 5.264 4.480 -0.009 0.000 0.312 103 M C -1.562 174.768 176.300 0.049 0.000 1.181 103 M CA -0.596 54.847 55.300 0.238 0.000 0.910 103 M CB 1.412 34.106 32.600 0.157 0.000 1.723 103 M HN 0.411 nan 8.290 nan 0.000 0.459 104 L N 2.163 123.307 121.223 -0.132 0.000 2.334 104 L HA 0.668 5.003 4.340 -0.009 0.000 0.277 104 L C 0.275 177.113 176.870 -0.053 0.000 1.075 104 L CA -0.338 54.348 54.840 -0.256 0.000 0.804 104 L CB 1.656 43.491 42.059 -0.373 0.000 1.174 104 L HN 0.979 nan 8.230 nan 0.000 0.438 105 T N 0.474 115.015 114.554 -0.023 0.000 2.901 105 T HA 0.641 4.986 4.350 -0.009 0.000 0.293 105 T C -0.975 173.766 174.700 0.069 0.000 1.084 105 T CA -0.812 61.326 62.100 0.063 0.000 1.008 105 T CB 1.956 70.888 68.868 0.108 0.000 1.170 105 T HN 0.295 nan 8.240 nan 0.000 0.509 106 L N 1.483 122.779 121.223 0.122 0.000 2.316 106 L HA 0.550 4.885 4.340 -0.009 0.000 0.280 106 L C -0.037 176.948 176.870 0.192 0.000 1.006 106 L CA -0.448 54.473 54.840 0.135 0.000 0.836 106 L CB 1.262 43.396 42.059 0.125 0.000 1.221 106 L HN 0.951 nan 8.230 nan 0.000 0.418 107 E N 4.896 125.235 120.200 0.231 0.000 1.932 107 E HA 0.546 4.891 4.350 -0.009 0.000 0.259 107 E C -0.090 176.693 176.600 0.304 0.000 1.099 107 E CA 0.130 56.711 56.400 0.302 0.000 0.970 107 E CB -0.060 29.847 29.700 0.345 0.000 1.143 107 E HN 0.954 nan 8.360 nan 0.000 0.441 108 G N 3.166 112.114 108.800 0.246 0.000 3.039 108 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.686 108 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.686 108 G C 0.118 175.122 174.900 0.173 0.000 1.066 108 G CA -0.280 44.955 45.100 0.225 0.000 0.774 108 G HN 0.611 nan 8.290 nan 0.000 0.591 109 I N -1.025 119.632 120.570 0.144 0.000 3.680 109 I HA 0.354 4.519 4.170 -0.009 0.000 0.306 109 I C 1.624 177.833 176.117 0.153 0.000 1.260 109 I CA 0.429 61.807 61.300 0.130 0.000 1.201 109 I CB -0.092 37.949 38.000 0.068 0.000 1.009 109 I HN 0.531 nan 8.210 nan 0.000 0.467 110 E N 2.062 122.349 120.200 0.145 0.000 2.136 110 E HA -0.196 4.149 4.350 -0.009 0.000 0.202 110 E C -0.370 176.315 176.600 0.142 0.000 1.019 110 E CA 2.233 58.711 56.400 0.129 0.000 0.819 110 E CB -1.735 28.017 29.700 0.087 0.000 0.739 110 E HN 0.485 nan 8.360 nan 0.000 0.458 111 P HA -0.096 nan 4.420 nan 0.000 0.225 111 P C 1.234 178.727 177.300 0.322 0.000 1.148 111 P CA 0.945 64.198 63.100 0.256 0.000 0.779 111 P CB -0.176 31.689 31.700 0.275 0.000 0.780 112 I N -5.548 115.155 120.570 0.222 0.000 3.684 112 I HA 0.240 4.404 4.170 -0.009 0.000 0.304 112 I C 1.258 177.407 176.117 0.055 0.000 1.278 112 I CA 0.369 61.728 61.300 0.099 0.000 1.272 112 I CB -0.979 37.092 38.000 0.119 0.000 1.029 112 I HN -0.010 nan 8.210 nan 0.000 0.458 113 G N 2.787 111.646 108.800 0.098 0.000 2.611 113 G HA2 -0.382 3.573 3.960 -0.009 0.000 0.301 113 G HA3 -0.382 3.573 3.960 -0.009 0.000 0.301 113 G C 0.693 175.628 174.900 0.058 0.000 1.233 113 G CA 0.664 45.795 45.100 0.052 0.000 0.993 113 G HN 0.530 nan 8.290 nan 0.000 0.553 114 R N 0.788 121.233 120.500 -0.091 0.000 2.427 114 R HA 0.236 4.571 4.340 -0.009 0.000 0.262 114 R C -0.225 175.907 176.300 -0.279 0.000 0.943 114 R CA 0.206 56.101 56.100 -0.342 0.000 1.081 114 R CB 0.292 30.391 30.300 -0.336 0.000 1.166 114 R HN 0.379 nan 8.270 nan 0.000 0.534 115 D N 0.778 121.145 120.400 -0.055 0.000 2.412 115 D HA 0.013 4.648 4.640 -0.009 0.000 0.224 115 D C 0.685 177.033 176.300 0.081 0.000 1.093 115 D CA -0.360 53.613 54.000 -0.045 0.000 0.850 115 D CB 1.329 42.041 40.800 -0.147 0.000 1.046 115 D HN -0.080 nan 8.370 nan 0.000 0.507 116 L N 3.913 125.235 121.223 0.165 0.000 2.191 116 L HA -0.055 4.280 4.340 -0.009 0.000 0.212 116 L C 1.502 178.409 176.870 0.063 0.000 1.103 116 L CA 1.607 56.560 54.840 0.190 0.000 0.769 116 L CB -0.380 41.809 42.059 0.217 0.000 0.908 116 L HN 0.460 nan 8.230 nan 0.000 0.438 117 D N -0.965 119.437 120.400 0.004 0.000 2.219 117 D HA -0.197 4.438 4.640 -0.009 0.000 0.205 117 D C 2.087 178.339 176.300 -0.079 0.000 0.970 117 D CA 1.150 55.133 54.000 -0.030 0.000 0.851 117 D CB 0.126 40.897 40.800 -0.050 0.000 0.943 117 D HN 0.287 nan 8.370 nan 0.000 0.488 118 K N -0.522 119.767 120.400 -0.185 0.000 2.097 118 K HA -0.088 4.227 4.320 -0.009 0.000 0.205 118 K C 1.927 178.503 176.600 -0.040 0.000 1.050 118 K CA 0.549 56.614 56.287 -0.371 0.000 0.938 118 K CB -0.110 31.897 32.500 -0.821 0.000 0.718 118 K HN 0.166 nan 8.250 nan 0.000 0.442 119 L N 1.276 122.514 121.223 0.026 0.000 2.056 119 L HA -0.145 4.189 4.340 -0.009 0.000 0.207 119 L C 1.957 178.878 176.870 0.085 0.000 1.078 119 L CA 1.923 56.815 54.840 0.088 0.000 0.749 119 L CB -0.769 41.326 42.059 0.060 0.000 0.901 119 L HN 0.082 nan 8.230 nan 0.000 0.433 120 T N -0.634 113.955 114.554 0.059 0.000 2.720 120 T HA -0.256 4.089 4.350 -0.009 0.000 0.268 120 T C 1.817 176.561 174.700 0.074 0.000 1.037 120 T CA 1.850 63.983 62.100 0.055 0.000 1.144 120 T CB -0.229 68.663 68.868 0.040 0.000 0.864 120 T HN 0.479 nan 8.240 nan 0.000 0.444 121 Q N 0.286 120.146 119.800 0.101 0.000 2.096 121 Q HA -0.050 4.285 4.340 -0.009 0.000 0.204 121 Q C 2.419 178.521 176.000 0.171 0.000 0.982 121 Q CA 1.246 57.143 55.803 0.155 0.000 0.850 121 Q CB -0.401 28.488 28.738 0.252 0.000 0.901 121 Q HN 0.483 nan 8.270 nan 0.000 0.422 122 L N 0.174 121.521 121.223 0.208 0.000 2.056 122 L HA -0.184 4.151 4.340 -0.009 0.000 0.207 122 L C 2.285 179.204 176.870 0.081 0.000 1.078 122 L CA 0.820 55.753 54.840 0.155 0.000 0.749 122 L CB -0.389 41.782 42.059 0.186 0.000 0.901 122 L HN 0.278 nan 8.230 nan 0.000 0.433 123 L N -0.573 120.692 121.223 0.071 0.000 2.046 123 L HA -0.214 4.121 4.340 -0.009 0.000 0.208 123 L C 2.167 179.042 176.870 0.007 0.000 1.077 123 L CA 1.049 55.907 54.840 0.032 0.000 0.747 123 L CB -0.689 41.389 42.059 0.032 0.000 0.896 123 L HN 0.261 nan 8.230 nan 0.000 0.432 124 D N 0.402 120.817 120.400 0.025 0.000 2.178 124 D HA -0.128 4.507 4.640 -0.009 0.000 0.201 124 D C 2.106 178.407 176.300 0.002 0.000 0.980 124 D CA 1.425 55.431 54.000 0.010 0.000 0.842 124 D CB -0.264 40.552 40.800 0.028 0.000 0.948 124 D HN 0.343 nan 8.370 nan 0.000 0.472 125 G N -0.796 108.020 108.800 0.027 0.000 2.679 125 G HA2 0.185 4.140 3.960 -0.009 0.000 0.212 125 G HA3 0.185 4.140 3.960 -0.009 0.000 0.212 125 G C 1.158 176.070 174.900 0.020 0.000 1.137 125 G CA 0.675 45.797 45.100 0.036 0.000 0.787 125 G HN 0.483 nan 8.290 nan 0.000 0.534 126 G N -1.478 107.304 108.800 -0.031 0.000 2.154 126 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.186 126 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.186 126 G C 0.172 175.036 174.900 -0.061 0.000 1.000 126 G CA -0.103 44.941 45.100 -0.093 0.000 0.664 126 G HN 0.573 nan 8.290 nan 0.000 0.513 127 V N 1.403 121.303 119.914 -0.024 0.000 2.493 127 V HA 0.246 4.360 4.120 -0.009 0.000 0.292 127 V C 1.649 177.737 176.094 -0.009 0.000 1.016 127 V CA 0.919 63.215 62.300 -0.006 0.000 1.097 127 V CB 1.247 33.089 31.823 0.032 0.000 0.947 127 V HN 0.336 nan 8.190 nan 0.000 0.479 128 L N 3.986 125.215 121.223 0.011 0.000 2.766 128 L HA 0.320 4.655 4.340 -0.009 0.000 0.242 128 L C 0.701 177.785 176.870 0.357 0.000 1.136 128 L CA 0.461 55.324 54.840 0.038 0.000 0.933 128 L CB 0.722 42.603 42.059 -0.297 0.000 1.241 128 L HN 0.660 nan 8.230 nan 0.000 0.522 129 S N -0.273 115.610 115.700 0.306 0.000 2.546 129 S HA 0.651 5.116 4.470 -0.009 0.000 0.272 129 S C -1.165 173.583 174.600 0.246 0.000 1.140 129 S CA -0.420 58.005 58.200 0.375 0.000 0.920 129 S CB 2.023 65.457 63.200 0.390 0.000 1.083 129 S HN -0.196 nan 8.310 nan 0.000 0.476 130 V N 3.538 123.593 119.914 0.235 0.000 2.482 130 V HA 0.650 4.765 4.120 -0.009 0.000 0.295 130 V C 0.718 176.916 176.094 0.174 0.000 1.026 130 V CA -0.504 61.904 62.300 0.179 0.000 0.856 130 V CB 1.507 33.412 31.823 0.137 0.000 1.001 130 V HN 1.004 nan 8.190 nan 0.000 0.424 131 G N 3.576 112.486 108.800 0.183 0.000 2.333 131 G HA2 0.469 4.424 3.960 -0.009 0.000 0.290 131 G HA3 0.469 4.424 3.960 -0.009 0.000 0.290 131 G C 0.740 175.728 174.900 0.147 0.000 1.150 131 G CA -0.422 44.783 45.100 0.175 0.000 0.895 131 G HN 0.738 nan 8.290 nan 0.000 0.444 132 L N 1.566 122.856 121.223 0.110 0.000 2.131 132 L HA 0.039 4.374 4.340 -0.009 0.000 0.210 132 L C 1.894 178.833 176.870 0.115 0.000 1.092 132 L CA 1.458 56.347 54.840 0.081 0.000 0.759 132 L CB -0.414 41.672 42.059 0.046 0.000 0.903 132 L HN 0.678 nan 8.230 nan 0.000 0.435 133 T N -5.308 109.332 114.554 0.143 0.000 2.906 133 T HA 0.271 4.616 4.350 -0.009 0.000 0.295 133 T C -0.717 174.116 174.700 0.222 0.000 1.075 133 T CA -0.855 61.349 62.100 0.174 0.000 1.005 133 T CB 2.394 71.342 68.868 0.134 0.000 1.136 133 T HN 0.140 nan 8.240 nan 0.000 0.498 134 W N 1.332 122.646 121.300 0.024 0.000 1.756 134 W HA 0.449 5.108 4.660 -0.002 0.000 0.638 134 W C 1.210 177.734 176.519 0.008 0.000 1.472 134 W CA -0.211 57.050 57.345 -0.140 0.000 1.437 134 W CB 0.072 29.551 29.460 0.031 0.000 3.368 134 W HN 0.643 nan 8.180 nan 0.000 0.771 135 N N 0.695 118.988 118.700 -0.678 0.000 2.494 135 N HA -0.039 4.696 4.740 -0.009 0.000 0.182 135 N C -0.523 174.899 175.510 -0.148 0.000 1.076 135 N CA 0.569 53.302 53.050 -0.528 0.000 0.908 135 N CB -0.364 37.546 38.487 -0.961 0.000 0.967 135 N HN 0.191 nan 8.380 nan 0.000 0.449 136 N N 0.260 118.997 118.700 0.060 0.000 2.485 136 N HA 0.364 5.099 4.740 -0.009 0.000 0.280 136 N C -0.339 175.238 175.510 0.112 0.000 1.205 136 N CA -0.519 52.602 53.050 0.117 0.000 0.959 136 N CB 0.910 39.529 38.487 0.220 0.000 1.206 136 N HN -0.044 nan 8.380 nan 0.000 0.545 137 A N 0.934 123.811 122.820 0.095 0.000 2.520 137 A HA 0.251 4.565 4.320 -0.009 0.000 0.245 137 A C 0.420 178.072 177.584 0.113 0.000 1.072 137 A CA 0.018 52.110 52.037 0.092 0.000 0.761 137 A CB -0.725 18.320 19.000 0.075 0.000 1.004 137 A HN 0.863 nan 8.150 nan 0.000 0.499 138 N N 0.465 119.236 118.700 0.117 0.000 3.157 138 N HA 0.358 5.093 4.740 -0.009 0.000 0.291 138 N C -0.050 175.545 175.510 0.141 0.000 1.515 138 N CA -0.841 52.288 53.050 0.132 0.000 0.807 138 N CB 0.227 38.804 38.487 0.151 0.000 1.672 138 N HN 0.227 nan 8.380 nan 0.000 0.592 139 L N -0.865 120.466 121.223 0.180 0.000 2.456 139 L HA 0.128 4.463 4.340 -0.009 0.000 0.224 139 L C 1.771 178.831 176.870 0.316 0.000 1.148 139 L CA 1.300 56.282 54.840 0.236 0.000 0.825 139 L CB -0.585 41.633 42.059 0.264 0.000 0.937 139 L HN 0.769 nan 8.230 nan 0.000 0.450 140 A N -0.631 122.317 122.820 0.213 0.000 2.014 140 A HA 0.617 4.931 4.320 -0.009 0.000 0.210 140 A C 0.943 178.580 177.584 0.089 0.000 1.188 140 A CA 0.780 52.884 52.037 0.112 0.000 0.731 140 A CB 0.238 19.228 19.000 -0.017 0.000 0.858 140 A HN 0.306 nan 8.150 nan 0.000 0.464 141 A N -0.922 121.954 122.820 0.094 0.000 2.490 141 A HA 0.526 4.841 4.320 -0.009 0.000 0.292 141 A C -2.235 175.398 177.584 0.082 0.000 1.047 141 A CA -0.672 51.413 52.037 0.080 0.000 0.632 141 A CB 0.012 19.051 19.000 0.065 0.000 1.323 141 A HN -0.011 nan 8.150 nan 0.000 0.448 142 D N 0.849 121.291 120.400 0.070 0.000 2.264 142 D HA 0.499 5.133 4.640 -0.009 0.000 0.250 142 D C 0.756 177.089 176.300 0.055 0.000 1.113 142 D CA 1.019 55.057 54.000 0.062 0.000 0.871 142 D CB 1.491 42.321 40.800 0.051 0.000 1.167 142 D HN 0.850 nan 8.370 nan 0.000 0.447 143 G N 0.786 109.617 108.800 0.052 0.000 2.616 143 G HA2 0.125 4.079 3.960 -0.009 0.000 0.268 143 G HA3 0.125 4.079 3.960 -0.009 0.000 0.268 143 G C 1.022 175.913 174.900 -0.015 0.000 1.213 143 G CA -0.465 44.651 45.100 0.026 0.000 0.926 143 G HN 0.457 nan 8.290 nan 0.000 0.523 144 I N -0.158 120.380 120.570 -0.053 0.000 2.614 144 I HA -0.035 4.130 4.170 -0.009 0.000 0.258 144 I C 2.197 178.265 176.117 -0.082 0.000 1.189 144 I CA 0.976 62.228 61.300 -0.081 0.000 1.462 144 I CB 0.030 37.949 38.000 -0.134 0.000 1.092 144 I HN 0.239 nan 8.210 nan 0.000 0.442 145 M N -0.254 119.291 119.600 -0.092 0.000 2.556 145 M HA 0.117 4.591 4.480 -0.009 0.000 0.245 145 M C 0.606 176.885 176.300 -0.035 0.000 1.128 145 M CA 0.179 55.434 55.300 -0.075 0.000 1.069 145 M CB -1.179 31.361 32.600 -0.100 0.000 1.469 145 M HN 0.138 nan 8.290 nan 0.000 0.494 146 E N 2.548 122.738 120.200 -0.018 0.000 2.257 146 E HA 0.005 4.349 4.350 -0.009 0.000 0.278 146 E C 1.026 177.628 176.600 0.004 0.000 1.049 146 E CA 0.154 56.558 56.400 0.007 0.000 0.876 146 E CB 0.604 30.320 29.700 0.025 0.000 1.035 146 E HN 0.468 nan 8.360 nan 0.000 0.419 147 E N 5.011 125.214 120.200 0.006 0.000 2.160 147 E HA -0.319 4.026 4.350 -0.009 0.000 0.195 147 E C 1.699 178.305 176.600 0.009 0.000 0.991 147 E CA 0.919 57.320 56.400 0.003 0.000 0.810 147 E CB -0.161 29.542 29.700 0.004 0.000 0.742 147 E HN 0.569 nan 8.360 nan 0.000 0.466 148 R N 1.178 121.688 120.500 0.017 0.000 2.105 148 R HA -0.118 4.217 4.340 -0.009 0.000 0.239 148 R C 1.388 177.702 176.300 0.023 0.000 1.135 148 R CA 1.519 57.632 56.100 0.021 0.000 0.967 148 R CB -0.705 29.612 30.300 0.027 0.000 0.861 148 R HN 0.383 nan 8.270 nan 0.000 0.442 149 G N -0.269 108.545 108.800 0.024 0.000 2.283 149 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.280 149 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.280 149 G C 0.075 175.001 174.900 0.043 0.000 1.029 149 G CA 0.402 45.519 45.100 0.028 0.000 0.840 149 G HN 0.699 nan 8.290 nan 0.000 0.505 150 A N -0.787 122.060 122.820 0.045 0.000 2.327 150 A HA 0.827 5.142 4.320 -0.009 0.000 0.255 150 A C 1.413 179.035 177.584 0.063 0.000 1.099 150 A CA 0.918 52.987 52.037 0.053 0.000 0.801 150 A CB 0.412 19.442 19.000 0.049 0.000 1.062 150 A HN 1.584 nan 8.150 nan 0.000 0.496 151 G N -0.935 107.905 108.800 0.067 0.000 2.783 151 G HA2 0.481 4.436 3.960 -0.009 0.000 0.182 151 G HA3 0.481 4.436 3.960 -0.009 0.000 0.182 151 G C -0.088 174.850 174.900 0.065 0.000 1.516 151 G CA -0.857 44.287 45.100 0.073 0.000 1.079 151 G HN 0.695 nan 8.290 nan 0.000 0.573 152 L N 1.050 122.308 121.223 0.060 0.000 2.350 152 L HA 0.342 4.677 4.340 -0.009 0.000 0.275 152 L C 1.227 178.136 176.870 0.065 0.000 1.099 152 L CA -0.702 54.172 54.840 0.057 0.000 0.808 152 L CB 1.370 43.455 42.059 0.043 0.000 1.149 152 L HN 0.660 nan 8.230 nan 0.000 0.442 153 T N -1.216 113.388 114.554 0.083 0.000 2.788 153 T HA 0.163 4.508 4.350 -0.009 0.000 0.280 153 T C 1.039 175.802 174.700 0.106 0.000 0.984 153 T CA -0.650 61.510 62.100 0.101 0.000 0.972 153 T CB 1.237 70.190 68.868 0.143 0.000 1.039 153 T HN 0.564 nan 8.240 nan 0.000 0.530 154 R N -0.114 120.452 120.500 0.109 0.000 2.117 154 R HA -0.086 4.249 4.340 -0.009 0.000 0.243 154 R C 1.897 178.301 176.300 0.173 0.000 1.143 154 R CA 1.559 57.724 56.100 0.109 0.000 0.968 154 R CB -1.563 28.789 30.300 0.087 0.000 0.863 154 R HN 0.722 nan 8.270 nan 0.000 0.444 155 F N 0.325 120.290 119.950 0.025 0.000 2.134 155 F HA 0.052 4.573 4.527 -0.010 0.000 0.299 155 F C 2.021 177.847 175.800 0.043 0.000 1.097 155 F CA 1.750 59.769 58.000 0.030 0.000 1.264 155 F CB -1.022 37.995 39.000 0.028 0.000 1.001 155 F HN 0.145 nan 8.300 nan 0.000 0.479 156 G N 0.168 108.980 108.800 0.020 0.000 2.446 156 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.217 156 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.217 156 G C 1.812 176.687 174.900 -0.042 0.000 1.168 156 G CA 0.913 45.969 45.100 -0.074 0.000 0.771 156 G HN 0.365 nan 8.290 nan 0.000 0.551 157 K N 0.315 120.726 120.400 0.017 0.000 2.057 157 K HA -0.061 4.254 4.320 -0.009 0.000 0.207 157 K C 2.160 178.786 176.600 0.042 0.000 1.049 157 K CA 1.334 57.639 56.287 0.029 0.000 0.931 157 K CB -0.126 32.396 32.500 0.037 0.000 0.714 157 K HN 0.122 nan 8.250 nan 0.000 0.440 158 D N 0.994 121.422 120.400 0.047 0.000 2.144 158 D HA -0.127 4.508 4.640 -0.009 0.000 0.199 158 D C 1.868 178.196 176.300 0.047 0.000 0.984 158 D CA 0.992 55.036 54.000 0.073 0.000 0.834 158 D CB -0.174 40.701 40.800 0.125 0.000 0.955 158 D HN 0.178 nan 8.370 nan 0.000 0.465 159 I N 0.671 121.191 120.570 -0.083 0.000 2.179 159 I HA -0.237 3.928 4.170 -0.009 0.000 0.242 159 I C 2.399 178.510 176.117 -0.010 0.000 1.088 159 I CA 0.800 62.031 61.300 -0.115 0.000 1.357 159 I CB -0.164 37.674 38.000 -0.271 0.000 1.051 159 I HN -0.041 nan 8.210 nan 0.000 0.409 160 I N 0.023 120.598 120.570 0.007 0.000 2.208 160 I HA -0.357 3.808 4.170 -0.009 0.000 0.245 160 I C 2.660 178.817 176.117 0.067 0.000 1.097 160 I CA 1.619 62.942 61.300 0.038 0.000 1.363 160 I CB -0.636 37.382 38.000 0.029 0.000 1.051 160 I HN 0.316 nan 8.210 nan 0.000 0.413 161 H N 0.933 120.006 119.070 0.004 0.000 2.352 161 H HA -0.226 4.325 4.556 -0.009 0.000 0.299 161 H C 1.936 177.283 175.328 0.033 0.000 1.097 161 H CA 1.820 57.878 56.048 0.016 0.000 1.311 161 H CB -0.062 29.710 29.762 0.016 0.000 1.377 161 H HN 0.180 nan 8.280 nan 0.000 0.504 162 L N 0.156 121.404 121.223 0.042 0.000 2.046 162 L HA -0.109 4.226 4.340 -0.009 0.000 0.208 162 L C 2.074 178.941 176.870 -0.006 0.000 1.077 162 L CA 1.467 56.309 54.840 0.003 0.000 0.747 162 L CB -0.709 41.378 42.059 0.048 0.000 0.896 162 L HN 0.402 nan 8.230 nan 0.000 0.432 163 L N -0.463 120.777 121.223 0.029 0.000 2.012 163 L HA -0.239 4.096 4.340 -0.009 0.000 0.210 163 L C 2.384 179.322 176.870 0.115 0.000 1.073 163 L CA 1.392 56.278 54.840 0.077 0.000 0.748 163 L CB -1.087 41.035 42.059 0.105 0.000 0.891 163 L HN 0.356 nan 8.230 nan 0.000 0.431 164 N N 0.220 118.961 118.700 0.069 0.000 2.069 164 N HA -0.248 4.487 4.740 -0.009 0.000 0.191 164 N C 1.784 177.357 175.510 0.105 0.000 1.031 164 N CA 1.532 54.639 53.050 0.095 0.000 0.852 164 N CB -0.299 38.133 38.487 -0.092 0.000 1.018 164 N HN 0.419 nan 8.380 nan 0.000 0.423 165 E N 0.501 120.657 120.200 -0.073 0.000 2.110 165 E HA -0.107 4.238 4.350 -0.009 0.000 0.193 165 E C 1.119 177.726 176.600 0.012 0.000 0.988 165 E CA 0.830 57.188 56.400 -0.071 0.000 0.804 165 E CB 0.222 29.829 29.700 -0.155 0.000 0.745 165 E HN 0.137 nan 8.360 nan 0.000 0.458 166 R N 0.373 120.888 120.500 0.025 0.000 2.310 166 R HA 0.044 4.378 4.340 -0.009 0.000 0.202 166 R C 0.028 176.339 176.300 0.018 0.000 0.933 166 R CA 0.143 56.256 56.100 0.021 0.000 1.054 166 R CB 0.281 30.591 30.300 0.017 0.000 0.985 166 R HN 0.048 nan 8.270 nan 0.000 0.489 167 K N 0.032 120.452 120.400 0.033 0.000 3.162 167 K HA -0.112 4.203 4.320 -0.009 0.000 0.268 167 K C -0.597 175.939 176.600 -0.106 0.000 1.062 167 K CA 0.396 56.565 56.287 -0.196 0.000 0.769 167 K CB -2.478 29.917 32.500 -0.175 0.000 1.274 167 K HN 0.011 nan 8.250 nan 0.000 0.478 168 V N 0.942 120.870 119.914 0.024 0.000 2.667 168 V HA 0.487 4.602 4.120 -0.009 0.000 0.308 168 V C 0.758 176.943 176.094 0.151 0.000 1.048 168 V CA -0.876 61.499 62.300 0.125 0.000 0.928 168 V CB 1.218 33.122 31.823 0.136 0.000 1.004 168 V HN 0.143 nan 8.190 nan 0.000 0.444 169 F N 1.505 121.635 119.950 0.299 0.000 2.459 169 F HA 0.303 4.825 4.527 -0.009 0.000 0.346 169 F C 1.102 177.024 175.800 0.203 0.000 1.128 169 F CA 0.254 58.410 58.000 0.260 0.000 1.268 169 F CB 0.752 39.898 39.000 0.244 0.000 1.161 169 F HN 0.366 nan 8.300 nan 0.000 0.583 170 T N 2.406 117.194 114.554 0.389 0.000 2.743 170 T HA 0.146 4.491 4.350 -0.009 0.000 0.292 170 T C -0.807 174.008 174.700 0.192 0.000 0.972 170 T CA -0.568 61.668 62.100 0.227 0.000 0.967 170 T CB 0.600 69.546 68.868 0.129 0.000 0.926 170 T HN 0.341 nan 8.240 nan 0.000 0.459 171 D N 2.669 123.166 120.400 0.162 0.000 2.274 171 D HA 0.225 4.860 4.640 -0.009 0.000 0.239 171 D C 1.192 177.539 176.300 0.079 0.000 1.104 171 D CA -0.853 53.219 54.000 0.121 0.000 0.840 171 D CB 1.338 42.231 40.800 0.155 0.000 1.100 171 D HN 0.306 nan 8.370 nan 0.000 0.477 172 V N 1.223 121.161 119.914 0.039 0.000 3.506 172 V HA 0.185 4.300 4.120 -0.009 0.000 0.263 172 V C 0.769 176.862 176.094 -0.001 0.000 1.203 172 V CA -0.134 62.188 62.300 0.037 0.000 1.133 172 V CB -0.558 31.311 31.823 0.076 0.000 0.802 172 V HN 0.355 nan 8.190 nan 0.000 0.459 173 S N 1.485 117.140 115.700 -0.075 0.000 2.546 173 S HA 0.195 4.660 4.470 -0.009 0.000 0.290 173 S C 0.805 175.320 174.600 -0.141 0.000 1.290 173 S CA 0.793 58.829 58.200 -0.273 0.000 1.069 173 S CB -0.441 62.435 63.200 -0.539 0.000 0.846 173 S HN 0.829 nan 8.310 nan 0.000 0.495 174 H N -1.481 117.445 119.070 -0.241 0.000 4.251 174 H HA -0.152 4.398 4.556 -0.010 0.000 0.125 174 H C -0.053 175.201 175.328 -0.123 0.000 0.689 174 H CA 0.682 56.610 56.048 -0.200 0.000 1.244 174 H CB -1.256 28.424 29.762 -0.138 0.000 0.672 174 H HN 0.449 nan 8.280 nan 0.000 0.576 175 L N 2.995 124.230 121.223 0.020 0.000 2.461 175 L HA 0.101 4.436 4.340 -0.009 0.000 0.272 175 L C 1.391 178.259 176.870 -0.003 0.000 1.197 175 L CA 0.596 55.456 54.840 0.034 0.000 0.836 175 L CB 0.700 42.794 42.059 0.059 0.000 1.105 175 L HN 0.276 nan 8.230 nan 0.000 0.477 176 S N 1.501 117.212 115.700 0.018 0.000 2.572 176 S HA 0.025 4.490 4.470 -0.009 0.000 0.267 176 S C 1.186 175.807 174.600 0.035 0.000 1.361 176 S CA -0.810 57.398 58.200 0.013 0.000 1.009 176 S CB 1.014 64.236 63.200 0.036 0.000 0.888 176 S HN 0.358 nan 8.310 nan 0.000 0.553 177 V N 1.705 121.636 119.914 0.029 0.000 2.287 177 V HA -0.155 3.960 4.120 -0.009 0.000 0.248 177 V C 2.749 178.994 176.094 0.252 0.000 1.053 177 V CA 2.411 64.759 62.300 0.079 0.000 1.027 177 V CB -1.091 30.788 31.823 0.093 0.000 0.646 177 V HN 0.964 nan 8.190 nan 0.000 0.447 178 K N 0.951 121.479 120.400 0.214 0.000 2.032 178 K HA -0.110 4.205 4.320 -0.009 0.000 0.209 178 K C 2.090 178.817 176.600 0.211 0.000 1.048 178 K CA 1.824 58.255 56.287 0.241 0.000 0.927 178 K CB -0.852 31.733 32.500 0.143 0.000 0.712 178 K HN 0.406 nan 8.250 nan 0.000 0.441 179 A N -0.133 122.769 122.820 0.137 0.000 1.933 179 A HA -0.118 4.197 4.320 -0.009 0.000 0.218 179 A C 2.167 179.789 177.584 0.063 0.000 1.175 179 A CA 1.493 53.584 52.037 0.091 0.000 0.628 179 A CB -0.882 18.159 19.000 0.068 0.000 0.814 179 A HN 0.479 nan 8.150 nan 0.000 0.444 180 F N -0.628 119.260 119.950 -0.103 0.000 2.065 180 F HA -0.247 4.275 4.527 -0.007 0.000 0.298 180 F C 2.002 177.633 175.800 -0.283 0.000 1.112 180 F CA 2.111 59.950 58.000 -0.268 0.000 1.212 180 F CB -0.545 38.179 39.000 -0.461 0.000 0.975 180 F HN 0.388 nan 8.300 nan 0.000 0.476 181 W N 0.944 122.299 121.300 0.091 0.000 2.358 181 W HA -0.102 4.549 4.660 -0.014 0.000 0.303 181 W C 2.473 178.910 176.519 -0.137 0.000 1.208 181 W CA 1.418 58.734 57.345 -0.048 0.000 1.274 181 W CB -0.548 28.979 29.460 0.111 0.000 1.138 181 W HN 0.066 nan 8.180 nan 0.000 0.515 182 E N -0.618 119.663 120.200 0.135 0.000 2.106 182 E HA -0.162 4.183 4.350 -0.009 0.000 0.192 182 E C 1.973 178.554 176.600 -0.032 0.000 0.984 182 E CA 1.705 58.141 56.400 0.060 0.000 0.806 182 E CB -0.423 29.317 29.700 0.068 0.000 0.750 182 E HN 0.160 nan 8.360 nan 0.000 0.458 183 T N 1.223 115.710 114.554 -0.113 0.000 2.821 183 T HA -0.107 4.238 4.350 -0.009 0.000 0.267 183 T C 1.733 176.295 174.700 -0.230 0.000 1.046 183 T CA 0.613 62.620 62.100 -0.155 0.000 1.139 183 T CB -0.099 68.667 68.868 -0.171 0.000 0.871 183 T HN -0.012 nan 8.240 nan 0.000 0.454 184 L N 1.064 122.044 121.223 -0.405 0.000 2.131 184 L HA -0.017 4.317 4.340 -0.009 0.000 0.210 184 L C 2.459 179.215 176.870 -0.191 0.000 1.092 184 L CA 1.479 56.022 54.840 -0.496 0.000 0.759 184 L CB -0.516 41.011 42.059 -0.886 0.000 0.903 184 L HN 0.171 nan 8.230 nan 0.000 0.435 185 E N -1.214 118.947 120.200 -0.065 0.000 2.152 185 E HA -0.163 4.182 4.350 -0.009 0.000 0.192 185 E C 2.035 178.647 176.600 0.020 0.000 0.983 185 E CA 1.073 57.499 56.400 0.043 0.000 0.818 185 E CB 0.094 29.828 29.700 0.057 0.000 0.758 185 E HN 0.414 nan 8.360 nan 0.000 0.467 186 Q N -0.215 119.578 119.800 -0.013 0.000 2.259 186 Q HA 0.265 4.599 4.340 -0.009 0.000 0.201 186 Q C 0.332 176.319 176.000 -0.021 0.000 0.938 186 Q CA 0.858 56.659 55.803 -0.003 0.000 0.872 186 Q CB 0.092 28.831 28.738 0.003 0.000 0.971 186 Q HN 0.232 nan 8.270 nan 0.000 0.494 187 A N 1.191 123.982 122.820 -0.048 0.000 2.331 187 A HA 0.166 4.481 4.320 -0.009 0.000 0.283 187 A C 0.863 178.371 177.584 -0.127 0.000 1.142 187 A CA -0.221 51.779 52.037 -0.061 0.000 0.812 187 A CB 0.855 19.834 19.000 -0.035 0.000 1.074 187 A HN 0.220 nan 8.150 nan 0.000 0.497 188 E N 1.149 121.183 120.200 -0.277 0.000 2.140 188 E HA 0.066 4.411 4.350 -0.009 0.000 0.191 188 E C -0.855 175.324 176.600 -0.700 0.000 0.973 188 E CA 0.643 56.673 56.400 -0.617 0.000 0.829 188 E CB 0.084 29.135 29.700 -1.082 0.000 0.781 188 E HN 0.643 nan 8.360 nan 0.000 0.466 189 F N 1.126 121.085 119.950 0.014 0.000 2.434 189 F HA 0.351 4.873 4.527 -0.009 0.000 0.367 189 F C -0.650 175.300 175.800 0.250 0.000 1.093 189 F CA -0.878 57.143 58.000 0.034 0.000 1.085 189 F CB 1.400 40.254 39.000 -0.244 0.000 1.322 189 F HN -0.283 nan 8.300 nan 0.000 0.452 190 V N 4.856 124.981 119.914 0.352 0.000 2.472 190 V HA 0.534 4.649 4.120 -0.009 0.000 0.290 190 V C -0.130 176.091 176.094 0.212 0.000 1.037 190 V CA -0.826 61.612 62.300 0.231 0.000 0.908 190 V CB 2.183 34.032 31.823 0.042 0.000 0.985 190 V HN 0.701 nan 8.190 nan 0.000 0.454 191 I N 2.654 123.288 120.570 0.107 0.000 2.894 191 I HA 0.804 4.969 4.170 -0.009 0.000 0.302 191 I C -0.625 175.490 176.117 -0.002 0.000 1.188 191 I CA -0.799 60.478 61.300 -0.040 0.000 1.014 191 I CB 2.146 39.938 38.000 -0.347 0.000 1.242 191 I HN 0.666 nan 8.210 nan 0.000 0.430 192 A N 3.707 126.532 122.820 0.008 0.000 2.293 192 A HA 0.440 4.755 4.320 -0.009 0.000 0.312 192 A C 0.581 178.169 177.584 0.008 0.000 1.309 192 A CA 0.005 52.034 52.037 -0.013 0.000 0.839 192 A CB 0.667 19.647 19.000 -0.034 0.000 1.155 192 A HN 0.831 nan 8.150 nan 0.000 0.501 193 S N 1.427 117.127 115.700 0.001 0.000 2.481 193 S HA -0.040 4.425 4.470 -0.009 0.000 0.231 193 S C 0.660 175.346 174.600 0.145 0.000 0.996 193 S CA 1.187 59.406 58.200 0.032 0.000 0.942 193 S CB -0.318 62.959 63.200 0.128 0.000 0.768 193 S HN 1.123 nan 8.310 nan 0.000 0.520 194 H N -1.114 117.859 119.070 -0.162 0.000 3.022 194 H HA 0.619 5.171 4.556 -0.007 0.000 0.307 194 H C -1.622 173.587 175.328 -0.199 0.000 1.490 194 H CA -0.699 55.233 56.048 -0.194 0.000 1.584 194 H CB -0.421 29.163 29.762 -0.296 0.000 2.045 194 H HN 0.083 nan 8.280 nan 0.000 0.672 195 S N 2.373 117.955 115.700 -0.196 0.000 2.541 195 S HA 0.465 4.930 4.470 -0.009 0.000 0.271 195 S C -0.339 174.159 174.600 -0.170 0.000 1.133 195 S CA -0.768 57.278 58.200 -0.257 0.000 0.876 195 S CB 2.261 65.288 63.200 -0.288 0.000 1.105 195 S HN 0.549 nan 8.310 nan 0.000 0.470 196 N N 0.859 119.442 118.700 -0.195 0.000 2.725 196 N HA 0.740 5.475 4.740 -0.009 0.000 0.312 196 N C -0.635 174.868 175.510 -0.011 0.000 1.295 196 N CA -0.709 52.244 53.050 -0.161 0.000 0.914 196 N CB 0.686 38.906 38.487 -0.444 0.000 1.177 196 N HN 0.736 nan 8.380 nan 0.000 0.601 197 A N 0.267 123.250 122.820 0.271 0.000 2.260 197 A HA 0.236 4.551 4.320 -0.009 0.000 0.308 197 A C 1.068 178.682 177.584 0.050 0.000 1.254 197 A CA -0.377 51.754 52.037 0.156 0.000 0.874 197 A CB 0.258 19.362 19.000 0.173 0.000 1.153 197 A HN 0.681 nan 8.150 nan 0.000 0.527 198 K N 2.407 122.784 120.400 -0.040 0.000 2.211 198 K HA -0.089 4.226 4.320 -0.009 0.000 0.203 198 K C 1.822 178.362 176.600 -0.100 0.000 1.050 198 K CA 1.332 57.579 56.287 -0.067 0.000 0.945 198 K CB -0.062 32.381 32.500 -0.095 0.000 0.732 198 K HN 0.802 nan 8.250 nan 0.000 0.451 199 A N 0.922 123.643 122.820 -0.165 0.000 2.019 199 A HA -0.111 4.204 4.320 -0.009 0.000 0.219 199 A C 1.815 179.222 177.584 -0.294 0.000 1.164 199 A CA 1.046 52.942 52.037 -0.235 0.000 0.644 199 A CB -0.239 18.567 19.000 -0.324 0.000 0.805 199 A HN 0.214 nan 8.150 nan 0.000 0.449 200 I N -1.808 118.549 120.570 -0.355 0.000 2.628 200 I HA 0.060 4.225 4.170 -0.009 0.000 0.255 200 I C 0.951 176.977 176.117 -0.152 0.000 1.119 200 I CA 0.591 61.677 61.300 -0.356 0.000 1.448 200 I CB -0.932 36.640 38.000 -0.714 0.000 1.133 200 I HN 0.379 nan 8.210 nan 0.000 0.438 201 C N 1.921 121.215 119.300 -0.010 0.000 2.381 201 C HA 0.432 4.887 4.460 -0.009 0.000 0.328 201 C C 1.555 176.567 174.990 0.036 0.000 1.190 201 C CA -0.383 58.673 59.018 0.064 0.000 1.369 201 C CB 0.344 28.192 27.740 0.179 0.000 2.029 201 C HN 0.479 nan 8.230 nan 0.000 0.448 202 S N 3.583 119.287 115.700 0.007 0.000 2.701 202 S HA 0.017 4.482 4.470 -0.009 0.000 0.220 202 S C 0.629 175.209 174.600 -0.033 0.000 0.954 202 S CA 0.167 58.350 58.200 -0.028 0.000 0.936 202 S CB -0.672 62.502 63.200 -0.044 0.000 0.777 202 S HN 0.929 nan 8.310 nan 0.000 0.518 203 H N 3.135 122.158 119.070 -0.079 0.000 3.001 203 H HA 0.109 4.665 4.556 -0.001 0.000 0.334 203 H C -1.895 173.302 175.328 -0.218 0.000 1.034 203 H CA -0.902 55.077 56.048 -0.116 0.000 1.420 203 H CB 1.151 30.869 29.762 -0.074 0.000 1.405 203 H HN 0.089 nan 8.280 nan 0.000 0.593 204 P HA -0.110 nan 4.420 nan 0.000 0.223 204 P C 1.392 178.563 177.300 -0.215 0.000 1.144 204 P CA 1.003 63.952 63.100 -0.252 0.000 0.783 204 P CB 0.124 31.650 31.700 -0.289 0.000 0.771 205 R N -0.670 119.752 120.500 -0.130 0.000 2.235 205 R HA 0.017 4.352 4.340 -0.009 0.000 0.213 205 R C 0.692 176.665 176.300 -0.546 0.000 1.059 205 R CA 0.659 56.468 56.100 -0.485 0.000 0.997 205 R CB -0.627 29.022 30.300 -1.085 0.000 0.884 205 R HN 0.146 nan 8.270 nan 0.000 0.462 206 N N -0.304 118.157 118.700 -0.397 0.000 2.413 206 N HA 0.197 4.932 4.740 -0.009 0.000 0.266 206 N C -0.793 174.551 175.510 -0.278 0.000 1.238 206 N CA -0.300 52.561 53.050 -0.314 0.000 0.972 206 N CB 0.601 38.974 38.487 -0.190 0.000 1.210 206 N HN 0.023 nan 8.380 nan 0.000 0.547 207 L N 1.127 122.210 121.223 -0.234 0.000 2.282 207 L HA 0.257 4.591 4.340 -0.009 0.000 0.288 207 L C 0.215 176.982 176.870 -0.171 0.000 1.033 207 L CA -1.043 53.632 54.840 -0.276 0.000 0.807 207 L CB 1.108 43.013 42.059 -0.255 0.000 1.209 207 L HN 0.606 nan 8.230 nan 0.000 0.423 208 D N 0.539 120.832 120.400 -0.178 0.000 2.398 208 D HA 0.007 4.642 4.640 -0.009 0.000 0.247 208 D C 0.431 176.731 176.300 0.001 0.000 1.227 208 D CA -0.417 53.543 54.000 -0.066 0.000 0.980 208 D CB 0.774 41.549 40.800 -0.041 0.000 1.106 208 D HN 0.352 nan 8.370 nan 0.000 0.493 209 D N -0.476 119.964 120.400 0.066 0.000 2.117 209 D HA -0.149 4.486 4.640 -0.009 0.000 0.197 209 D C 1.695 178.057 176.300 0.104 0.000 0.987 209 D CA 1.208 55.271 54.000 0.105 0.000 0.829 209 D CB -0.093 40.782 40.800 0.124 0.000 0.961 209 D HN 0.589 nan 8.370 nan 0.000 0.460 210 E N 0.371 120.651 120.200 0.134 0.000 2.058 210 E HA -0.198 4.147 4.350 -0.009 0.000 0.194 210 E C 2.178 178.979 176.600 0.334 0.000 0.997 210 E CA 0.835 57.378 56.400 0.239 0.000 0.801 210 E CB -0.081 29.788 29.700 0.283 0.000 0.746 210 E HN 0.413 nan 8.360 nan 0.000 0.450 211 Q N 0.326 120.219 119.800 0.156 0.000 2.084 211 Q HA -0.148 4.187 4.340 -0.009 0.000 0.202 211 Q C 2.328 178.336 176.000 0.014 0.000 0.978 211 Q CA 1.096 56.813 55.803 -0.144 0.000 0.844 211 Q CB -0.110 28.177 28.738 -0.753 0.000 0.898 211 Q HN 0.339 nan 8.270 nan 0.000 0.426 212 I N 0.799 121.375 120.570 0.009 0.000 2.226 212 I HA -0.296 3.869 4.170 -0.009 0.000 0.245 212 I C 2.172 178.341 176.117 0.086 0.000 1.100 212 I CA 1.245 62.568 61.300 0.039 0.000 1.374 212 I CB -0.203 37.819 38.000 0.037 0.000 1.057 212 I HN 0.145 nan 8.210 nan 0.000 0.413 213 K N 0.791 121.260 120.400 0.114 0.000 2.097 213 K HA -0.136 4.179 4.320 -0.009 0.000 0.206 213 K C 2.245 178.956 176.600 0.185 0.000 1.049 213 K CA 1.479 57.843 56.287 0.128 0.000 0.933 213 K CB -0.230 32.346 32.500 0.126 0.000 0.717 213 K HN 0.316 nan 8.250 nan 0.000 0.442 214 A N 1.254 124.232 122.820 0.262 0.000 1.930 214 A HA -0.127 4.188 4.320 -0.009 0.000 0.217 214 A C 2.121 179.865 177.584 0.265 0.000 1.175 214 A CA 1.154 53.395 52.037 0.340 0.000 0.627 214 A CB -0.296 18.983 19.000 0.465 0.000 0.815 214 A HN 0.113 nan 8.150 nan 0.000 0.443 215 M N -0.357 119.341 119.600 0.163 0.000 2.080 215 M HA -0.115 4.360 4.480 -0.009 0.000 0.260 215 M C 2.187 178.563 176.300 0.127 0.000 1.068 215 M CA 1.473 56.836 55.300 0.104 0.000 1.109 215 M CB -1.153 31.494 32.600 0.079 0.000 1.342 215 M HN 0.434 nan 8.290 nan 0.000 0.405 216 I N -0.124 120.514 120.570 0.114 0.000 2.179 216 I HA -0.282 3.882 4.170 -0.009 0.000 0.242 216 I C 2.430 178.616 176.117 0.115 0.000 1.088 216 I CA 1.380 62.737 61.300 0.096 0.000 1.357 216 I CB -0.489 37.555 38.000 0.074 0.000 1.051 216 I HN 0.264 nan 8.210 nan 0.000 0.409 217 E N 0.831 121.116 120.200 0.142 0.000 2.160 217 E HA -0.251 4.093 4.350 -0.009 0.000 0.195 217 E C 1.614 178.231 176.600 0.028 0.000 0.991 217 E CA 1.652 58.108 56.400 0.093 0.000 0.810 217 E CB -0.167 29.605 29.700 0.120 0.000 0.742 217 E HN 0.554 nan 8.360 nan 0.000 0.466 218 H N -0.073 119.024 119.070 0.044 0.000 2.536 218 H HA 0.158 4.709 4.556 -0.008 0.000 0.276 218 H C -0.145 175.211 175.328 0.047 0.000 1.019 218 H CA 0.651 56.714 56.048 0.025 0.000 1.159 218 H CB -0.039 29.718 29.762 -0.007 0.000 1.373 218 H HN 0.125 nan 8.280 nan 0.000 0.584 219 D N 0.068 120.558 120.400 0.149 0.000 2.692 219 D HA -0.199 4.435 4.640 -0.009 0.000 0.233 219 D C -0.091 176.323 176.300 0.190 0.000 1.172 219 D CA 0.675 54.787 54.000 0.187 0.000 0.636 219 D CB -0.986 39.926 40.800 0.187 0.000 1.028 219 D HN 0.545 nan 8.370 nan 0.000 0.419 220 A N 0.418 123.295 122.820 0.096 0.000 2.252 220 A HA 0.732 5.047 4.320 -0.009 0.000 0.305 220 A C 0.420 177.922 177.584 -0.138 0.000 1.097 220 A CA -0.554 51.503 52.037 0.034 0.000 0.849 220 A CB 0.812 19.840 19.000 0.046 0.000 1.142 220 A HN 0.231 nan 8.150 nan 0.000 0.499 221 M N 0.867 120.385 119.600 -0.137 0.000 2.300 221 M HA 0.451 4.925 4.480 -0.009 0.000 0.348 221 M C -0.950 175.335 176.300 -0.025 0.000 1.151 221 M CA -0.094 55.109 55.300 -0.160 0.000 1.046 221 M CB 0.823 33.397 32.600 -0.042 0.000 1.647 221 M HN 0.493 nan 8.290 nan 0.000 0.451 222 I N 3.295 123.809 120.570 -0.093 0.000 2.362 222 I HA 0.270 4.435 4.170 -0.009 0.000 0.289 222 I C -0.183 175.846 176.117 -0.146 0.000 0.994 222 I CA -0.477 60.792 61.300 -0.052 0.000 1.158 222 I CB 1.076 39.037 38.000 -0.065 0.000 1.315 222 I HN 0.468 nan 8.210 nan 0.000 0.451 223 H N 6.030 125.052 119.070 -0.079 0.000 2.581 223 H HA 0.310 4.860 4.556 -0.009 0.000 0.308 223 H C -0.365 174.926 175.328 -0.063 0.000 1.040 223 H CA -0.676 55.335 56.048 -0.062 0.000 1.231 223 H CB 1.898 31.631 29.762 -0.047 0.000 1.396 223 H HN 0.419 nan 8.280 nan 0.000 0.467 224 V N 2.196 122.123 119.914 0.021 0.000 2.811 224 V HA 0.232 4.347 4.120 -0.009 0.000 0.302 224 V C 0.575 176.581 176.094 -0.147 0.000 1.063 224 V CA -0.567 61.730 62.300 -0.005 0.000 1.088 224 V CB 1.331 33.211 31.823 0.095 0.000 0.982 224 V HN 0.377 nan 8.190 nan 0.000 0.485 225 V N 5.138 124.947 119.914 -0.176 0.000 2.628 225 V HA 0.573 4.688 4.120 -0.009 0.000 0.306 225 V C -0.404 175.601 176.094 -0.149 0.000 1.045 225 V CA -0.632 61.496 62.300 -0.287 0.000 0.905 225 V CB 1.664 33.457 31.823 -0.050 0.000 0.997 225 V HN 0.754 nan 8.190 nan 0.000 0.436 226 F N 7.173 126.982 119.950 -0.234 0.000 2.894 226 F HA 0.398 4.920 4.527 -0.009 0.000 0.310 226 F C -0.276 175.432 175.800 -0.155 0.000 1.204 226 F CA -1.024 56.798 58.000 -0.297 0.000 1.290 226 F CB -0.681 37.994 39.000 -0.542 0.000 1.317 226 F HN 0.495 nan 8.300 nan 0.000 0.545 227 Y N 2.624 122.839 120.300 -0.142 0.000 2.334 227 Y HA 0.456 5.000 4.550 -0.009 0.000 0.336 227 Y C -1.977 173.773 175.900 -0.251 0.000 0.960 227 Y CA -4.084 53.850 58.100 -0.276 0.000 1.164 227 Y CB 1.693 39.831 38.460 -0.537 0.000 1.155 227 Y HN -0.043 nan 8.280 nan 0.000 0.478 228 P HA -0.244 nan 4.420 nan 0.000 0.216 228 P C 1.737 178.752 177.300 -0.476 0.000 1.154 228 P CA 1.378 64.300 63.100 -0.297 0.000 0.865 228 P CB 0.330 31.907 31.700 -0.205 0.000 0.789 229 L N -1.740 118.874 121.223 -1.014 0.000 2.187 229 L HA -0.076 4.259 4.340 -0.009 0.000 0.213 229 L C 1.755 178.406 176.870 -0.366 0.000 1.100 229 L CA 1.726 56.073 54.840 -0.821 0.000 0.765 229 L CB -0.974 40.336 42.059 -1.250 0.000 0.904 229 L HN -0.044 nan 8.230 nan 0.000 0.437 230 F N -2.631 117.009 119.950 -0.517 0.000 2.695 230 F HA 0.098 4.620 4.527 -0.008 0.000 0.303 230 F C 1.614 177.282 175.800 -0.220 0.000 1.091 230 F CA -0.064 57.751 58.000 -0.309 0.000 1.300 230 F CB 0.001 38.835 39.000 -0.276 0.000 1.071 230 F HN -0.032 nan 8.300 nan 0.000 0.578 231 T N -1.439 113.096 114.554 -0.032 0.000 3.056 231 T HA 0.039 4.384 4.350 -0.009 0.000 0.241 231 T C 0.813 175.622 174.700 0.181 0.000 1.006 231 T CA 0.832 62.945 62.100 0.021 0.000 1.115 231 T CB 0.268 69.111 68.868 -0.041 0.000 0.939 231 T HN 0.156 nan 8.240 nan 0.000 0.462 232 T N -0.196 114.387 114.554 0.050 0.000 2.900 232 T HA 0.431 4.776 4.350 -0.009 0.000 0.295 232 T C 0.381 175.087 174.700 0.010 0.000 1.044 232 T CA -0.894 61.227 62.100 0.036 0.000 0.995 232 T CB 1.667 70.537 68.868 0.004 0.000 1.072 232 T HN -0.235 nan 8.240 nan 0.000 0.473 233 N N 1.855 120.560 118.700 0.009 0.000 2.289 233 N HA -0.122 4.613 4.740 -0.009 0.000 0.184 233 N C 1.468 176.973 175.510 -0.008 0.000 1.016 233 N CA 1.500 54.552 53.050 0.003 0.000 0.872 233 N CB -0.340 38.144 38.487 -0.006 0.000 0.973 233 N HN 0.852 nan 8.380 nan 0.000 0.433 234 N N -0.349 118.342 118.700 -0.016 0.000 2.412 234 N HA 0.041 4.776 4.740 -0.009 0.000 0.184 234 N C 1.118 176.607 175.510 -0.034 0.000 1.101 234 N CA 0.989 54.027 53.050 -0.021 0.000 0.881 234 N CB -0.188 38.288 38.487 -0.017 0.000 0.969 234 N HN 0.159 nan 8.380 nan 0.000 0.459 235 G N -1.183 107.586 108.800 -0.053 0.000 2.176 235 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.253 235 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.253 235 G C -0.504 174.342 174.900 -0.090 0.000 0.979 235 G CA 0.366 45.410 45.100 -0.095 0.000 0.641 235 G HN 0.331 nan 8.290 nan 0.000 0.530 236 V N 0.612 120.492 119.914 -0.058 0.000 2.417 236 V HA 0.879 4.994 4.120 -0.009 0.000 0.291 236 V C 0.367 176.437 176.094 -0.041 0.000 1.024 236 V CA 0.029 62.301 62.300 -0.046 0.000 0.861 236 V CB 1.474 33.280 31.823 -0.029 0.000 0.985 236 V HN 1.417 nan 8.190 nan 0.000 0.436 237 A N 3.995 126.789 122.820 -0.045 0.000 2.549 237 A HA 0.909 5.224 4.320 -0.009 0.000 0.297 237 A C -1.300 176.255 177.584 -0.050 0.000 1.061 237 A CA -0.610 51.403 52.037 -0.041 0.000 0.690 237 A CB 1.998 20.968 19.000 -0.050 0.000 1.287 237 A HN 0.857 nan 8.150 nan 0.000 0.402 238 D N -0.848 119.523 120.400 -0.048 0.000 2.687 238 D HA 0.498 5.133 4.640 -0.009 0.000 0.264 238 D C 1.090 177.335 176.300 -0.092 0.000 1.091 238 D CA 0.386 54.344 54.000 -0.069 0.000 1.123 238 D CB -0.015 40.763 40.800 -0.038 0.000 1.407 238 D HN 0.458 nan 8.370 nan 0.000 0.591 239 T N -2.615 111.875 114.554 -0.107 0.000 2.833 239 T HA -0.147 4.198 4.350 -0.009 0.000 0.269 239 T C 1.257 175.980 174.700 0.037 0.000 1.054 239 T CA 0.971 63.007 62.100 -0.107 0.000 1.135 239 T CB -0.341 68.522 68.868 -0.008 0.000 0.869 239 T HN 0.358 nan 8.240 nan 0.000 0.466 240 E N 1.616 121.843 120.200 0.045 0.000 2.110 240 E HA -0.133 4.212 4.350 -0.009 0.000 0.193 240 E C 2.006 178.632 176.600 0.045 0.000 0.988 240 E CA 1.158 57.591 56.400 0.054 0.000 0.804 240 E CB -0.372 29.371 29.700 0.072 0.000 0.745 240 E HN 0.637 nan 8.360 nan 0.000 0.458 241 D N 0.314 120.735 120.400 0.036 0.000 2.144 241 D HA -0.102 4.533 4.640 -0.009 0.000 0.200 241 D C 2.112 178.494 176.300 0.138 0.000 0.978 241 D CA 0.606 54.642 54.000 0.060 0.000 0.833 241 D CB -0.048 40.775 40.800 0.039 0.000 0.961 241 D HN 0.040 nan 8.370 nan 0.000 0.470 242 V N 1.542 121.510 119.914 0.090 0.000 2.343 242 V HA -0.209 3.906 4.120 -0.009 0.000 0.247 242 V C 2.526 178.751 176.094 0.217 0.000 1.051 242 V CA 1.032 63.416 62.300 0.141 0.000 1.036 242 V CB -0.358 31.439 31.823 -0.044 0.000 0.654 242 V HN 0.178 nan 8.190 nan 0.000 0.451 243 I N -0.332 120.333 120.570 0.158 0.000 2.361 243 I HA -0.250 3.915 4.170 -0.009 0.000 0.251 243 I C 2.653 178.823 176.117 0.088 0.000 1.133 243 I CA 1.399 62.756 61.300 0.096 0.000 1.413 243 I CB -0.435 37.505 38.000 -0.100 0.000 1.073 243 I HN 0.232 nan 8.210 nan 0.000 0.424 244 R N -0.298 120.247 120.500 0.075 0.000 2.120 244 R HA -0.149 4.186 4.340 -0.009 0.000 0.234 244 R C 2.243 178.526 176.300 -0.029 0.000 1.123 244 R CA 1.071 57.178 56.100 0.012 0.000 0.975 244 R CB -0.407 29.859 30.300 -0.057 0.000 0.866 244 R HN 0.523 nan 8.270 nan 0.000 0.446 245 H N 0.186 119.287 119.070 0.052 0.000 2.363 245 H HA -0.022 4.528 4.556 -0.010 0.000 0.301 245 H C 2.263 177.618 175.328 0.045 0.000 1.074 245 H CA 1.352 57.433 56.048 0.054 0.000 1.354 245 H CB 0.001 29.784 29.762 0.035 0.000 1.397 245 H HN 0.156 nan 8.280 nan 0.000 0.516 246 I N 1.227 121.867 120.570 0.117 0.000 2.127 246 I HA -0.293 3.871 4.170 -0.009 0.000 0.241 246 I C 2.136 178.263 176.117 0.015 0.000 1.075 246 I CA 1.333 62.581 61.300 -0.087 0.000 1.334 246 I CB -0.250 37.584 38.000 -0.277 0.000 1.040 246 I HN 0.119 nan 8.210 nan 0.000 0.405 247 D N -0.176 120.314 120.400 0.151 0.000 2.126 247 D HA -0.282 4.353 4.640 -0.009 0.000 0.190 247 D C 2.028 178.415 176.300 0.145 0.000 1.001 247 D CA 1.832 55.962 54.000 0.216 0.000 0.841 247 D CB -0.594 40.311 40.800 0.175 0.000 0.949 247 D HN 0.439 nan 8.370 nan 0.000 0.446 248 H N 0.176 119.261 119.070 0.024 0.000 2.321 248 H HA -0.019 4.532 4.556 -0.008 0.000 0.300 248 H C 2.175 177.514 175.328 0.019 0.000 1.087 248 H CA 1.356 57.406 56.048 0.002 0.000 1.319 248 H CB -0.333 29.398 29.762 -0.051 0.000 1.379 248 H HN 0.103 nan 8.280 nan 0.000 0.501 249 I N -0.841 119.754 120.570 0.043 0.000 2.315 249 I HA -0.314 3.851 4.170 -0.009 0.000 0.248 249 I C 2.425 178.528 176.117 -0.023 0.000 1.117 249 I CA 0.816 62.107 61.300 -0.015 0.000 1.404 249 I CB -0.321 37.679 38.000 0.000 0.000 1.071 249 I HN 0.401 nan 8.210 nan 0.000 0.419 250 C N 0.767 120.081 119.300 0.024 0.000 2.429 250 C HA -0.154 4.301 4.460 -0.009 0.000 0.277 250 C C 2.652 177.666 174.990 0.040 0.000 1.262 250 C CA 0.893 59.960 59.018 0.081 0.000 1.733 250 C CB -1.054 26.810 27.740 0.206 0.000 2.010 250 C HN 0.495 nan 8.230 nan 0.000 0.483 251 E N 0.421 120.616 120.200 -0.009 0.000 2.204 251 E HA -0.131 4.213 4.350 -0.009 0.000 0.195 251 E C 1.516 178.061 176.600 -0.091 0.000 0.990 251 E CA 0.880 57.249 56.400 -0.051 0.000 0.821 251 E CB -0.127 29.517 29.700 -0.093 0.000 0.750 251 E HN 0.654 nan 8.360 nan 0.000 0.477 252 L N -0.534 120.608 121.223 -0.135 0.000 2.612 252 L HA 0.181 4.515 4.340 -0.009 0.000 0.230 252 L C 1.131 177.985 176.870 -0.026 0.000 1.140 252 L CA 0.257 55.037 54.840 -0.099 0.000 0.896 252 L CB 0.149 42.130 42.059 -0.129 0.000 1.065 252 L HN 0.276 nan 8.230 nan 0.000 0.447 253 G N -0.134 108.664 108.800 -0.005 0.000 2.141 253 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.231 253 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.231 253 G C 0.651 175.572 174.900 0.035 0.000 0.984 253 G CA -0.105 45.009 45.100 0.022 0.000 0.660 253 G HN 0.467 nan 8.290 nan 0.000 0.525 254 G N -0.142 108.676 108.800 0.031 0.000 3.707 254 G HA2 0.461 4.416 3.960 -0.009 0.000 0.286 254 G HA3 0.461 4.416 3.960 -0.009 0.000 0.286 254 G C 1.360 176.297 174.900 0.061 0.000 1.112 254 G CA 0.657 45.778 45.100 0.035 0.000 0.861 254 G HN 0.872 nan 8.290 nan 0.000 0.534 255 L N 0.109 121.390 121.223 0.096 0.000 2.081 255 L HA 0.001 4.336 4.340 -0.009 0.000 0.212 255 L C 2.150 179.105 176.870 0.143 0.000 1.080 255 L CA 1.881 56.818 54.840 0.161 0.000 0.754 255 L CB -0.014 42.124 42.059 0.132 0.000 0.893 255 L HN 0.114 nan 8.230 nan 0.000 0.433 256 K N -0.705 119.749 120.400 0.090 0.000 2.417 256 K HA 0.128 4.443 4.320 -0.009 0.000 0.196 256 K C 0.359 177.020 176.600 0.101 0.000 1.023 256 K CA 0.406 56.749 56.287 0.092 0.000 1.122 256 K CB 0.012 32.570 32.500 0.097 0.000 0.850 256 K HN 0.420 nan 8.250 nan 0.000 0.521 257 N N 0.171 118.887 118.700 0.026 0.000 2.200 257 N HA 0.199 4.934 4.740 -0.009 0.000 0.224 257 N C -0.730 174.687 175.510 -0.155 0.000 1.179 257 N CA -0.069 52.919 53.050 -0.103 0.000 0.877 257 N CB 0.856 39.302 38.487 -0.069 0.000 1.072 257 N HN -0.013 nan 8.380 nan 0.000 0.519 258 I N 0.296 120.803 120.570 -0.106 0.000 2.412 258 I HA 0.598 4.763 4.170 -0.009 0.000 0.296 258 I C 0.700 176.607 176.117 -0.350 0.000 0.987 258 I CA -0.668 60.498 61.300 -0.223 0.000 1.180 258 I CB 1.704 39.558 38.000 -0.245 0.000 1.340 258 I HN 0.028 nan 8.210 nan 0.000 0.455 259 G N 4.582 112.981 108.800 -0.668 0.000 2.975 259 G HA2 0.693 4.648 3.960 -0.009 0.000 0.291 259 G HA3 0.693 4.648 3.960 -0.009 0.000 0.291 259 G C -1.629 172.887 174.900 -0.641 0.000 1.334 259 G CA -0.401 44.184 45.100 -0.859 0.000 0.843 259 G HN 0.222 nan 8.290 nan 0.000 0.548 260 F N -0.113 119.878 119.950 0.067 0.000 2.495 260 F HA 0.692 5.213 4.527 -0.009 0.000 0.327 260 F C 0.682 176.580 175.800 0.163 0.000 1.103 260 F CA -1.377 56.716 58.000 0.155 0.000 0.949 260 F CB 2.527 41.749 39.000 0.370 0.000 1.142 260 F HN 0.594 nan 8.300 nan 0.000 0.457 261 G N 0.434 109.290 108.800 0.094 0.000 3.881 261 G HA2 0.335 4.290 3.960 -0.009 0.000 0.319 261 G HA3 0.335 4.290 3.960 -0.009 0.000 0.319 261 G C 0.559 175.247 174.900 -0.354 0.000 1.472 261 G CA -0.130 44.948 45.100 -0.038 0.000 0.851 261 G HN 0.697 nan 8.290 nan 0.000 0.495 262 S N 1.139 116.500 115.700 -0.564 0.000 2.374 262 S HA -0.162 4.302 4.470 -0.009 0.000 0.227 262 S C 1.323 175.522 174.600 -0.669 0.000 1.037 262 S CA 1.413 58.947 58.200 -1.110 0.000 1.024 262 S CB -0.118 62.496 63.200 -0.977 0.000 0.861 262 S HN 0.619 nan 8.310 nan 0.000 0.456 263 D N -0.766 119.440 120.400 -0.324 0.000 3.041 263 D HA -0.144 4.491 4.640 -0.009 0.000 0.220 263 D C -0.900 175.328 176.300 -0.121 0.000 1.157 263 D CA 0.361 54.264 54.000 -0.161 0.000 0.876 263 D CB -2.171 38.532 40.800 -0.160 0.000 1.107 263 D HN 0.384 nan 8.370 nan 0.000 0.422 264 F N 0.987 120.918 119.950 -0.030 0.000 2.642 264 F HA 0.069 4.591 4.527 -0.007 0.000 0.371 264 F C 1.913 177.712 175.800 -0.003 0.000 1.120 264 F CA 0.842 58.856 58.000 0.024 0.000 1.331 264 F CB 0.255 39.278 39.000 0.038 0.000 1.044 264 F HN 0.005 nan 8.300 nan 0.000 0.594 265 D N 0.931 121.497 120.400 0.277 0.000 2.946 265 D HA -0.175 4.460 4.640 -0.009 0.000 0.202 265 D C 1.236 177.578 176.300 0.071 0.000 1.068 265 D CA 1.397 55.486 54.000 0.148 0.000 1.011 265 D CB -1.283 39.600 40.800 0.138 0.000 1.105 265 D HN 0.810 nan 8.370 nan 0.000 0.425 266 G N 0.241 109.032 108.800 -0.014 0.000 3.519 266 G HA2 0.454 4.408 3.960 -0.009 0.000 0.269 266 G HA3 0.454 4.408 3.960 -0.009 0.000 0.269 266 G C 0.668 175.417 174.900 -0.252 0.000 1.028 266 G CA 0.096 45.115 45.100 -0.135 0.000 0.809 266 G HN 0.445 nan 8.290 nan 0.000 0.521 267 I N -3.283 117.138 120.570 -0.248 0.000 2.619 267 I HA 0.535 4.699 4.170 -0.009 0.000 0.292 267 I C -2.295 173.637 176.117 -0.309 0.000 1.100 267 I CA -2.783 58.238 61.300 -0.466 0.000 1.043 267 I CB 2.526 40.178 38.000 -0.580 0.000 1.239 267 I HN -0.223 nan 8.210 nan 0.000 0.420 268 P HA 0.091 nan 4.420 nan 0.000 0.231 268 P C -0.737 176.476 177.300 -0.144 0.000 1.168 268 P CA 0.969 63.999 63.100 -0.116 0.000 0.779 268 P CB -0.039 31.647 31.700 -0.023 0.000 0.844 269 D N -2.041 118.245 120.400 -0.191 0.000 2.665 269 D HA 0.217 4.852 4.640 -0.009 0.000 0.287 269 D C -1.084 175.033 176.300 -0.304 0.000 1.266 269 D CA -0.715 53.140 54.000 -0.242 0.000 0.830 269 D CB 0.569 41.335 40.800 -0.058 0.000 1.356 269 D HN 0.005 nan 8.370 nan 0.000 0.437 270 H N -1.400 117.703 119.070 0.055 0.000 2.731 270 H HA 0.612 5.163 4.556 -0.008 0.000 0.368 270 H C -0.452 174.865 175.328 -0.018 0.000 1.168 270 H CA -1.275 54.798 56.048 0.041 0.000 1.181 270 H CB 2.121 31.914 29.762 0.052 0.000 1.743 270 H HN 0.109 nan 8.280 nan 0.000 0.547 271 V N 2.375 122.344 119.914 0.091 0.000 2.529 271 V HA -0.039 4.075 4.120 -0.009 0.000 0.292 271 V C 0.547 176.597 176.094 -0.074 0.000 1.028 271 V CA -0.156 62.112 62.300 -0.053 0.000 1.074 271 V CB 0.417 32.127 31.823 -0.189 0.000 0.958 271 V HN 0.606 nan 8.190 nan 0.000 0.481 272 K N 3.683 124.041 120.400 -0.069 0.000 2.447 272 K HA 0.304 4.619 4.320 -0.009 0.000 0.281 272 K C 1.173 177.696 176.600 -0.128 0.000 1.031 272 K CA 0.969 57.213 56.287 -0.072 0.000 1.019 272 K CB 0.020 32.492 32.500 -0.045 0.000 0.918 272 K HN 1.070 nan 8.250 nan 0.000 0.476 273 G N 3.388 112.099 108.800 -0.148 0.000 2.213 273 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.236 273 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.236 273 G C 0.179 174.897 174.900 -0.304 0.000 0.991 273 G CA 0.050 45.039 45.100 -0.184 0.000 0.629 273 G HN 0.583 nan 8.290 nan 0.000 0.517 274 L N 0.580 121.596 121.223 -0.345 0.000 2.913 274 L HA 0.411 4.745 4.340 -0.009 0.000 0.283 274 L C 1.231 177.990 176.870 -0.185 0.000 1.336 274 L CA -0.366 54.226 54.840 -0.413 0.000 0.815 274 L CB 0.985 42.567 42.059 -0.795 0.000 1.188 274 L HN 0.089 nan 8.230 nan 0.000 0.551 275 E N -0.164 119.834 120.200 -0.337 0.000 2.216 275 E HA -0.038 4.307 4.350 -0.009 0.000 0.192 275 E C -0.118 176.083 176.600 -0.665 0.000 0.988 275 E CA 0.828 56.930 56.400 -0.496 0.000 0.834 275 E CB 0.188 29.694 29.700 -0.323 0.000 0.772 275 E HN 0.670 nan 8.360 nan 0.000 0.479 276 H N -5.217 113.492 119.070 -0.602 0.000 2.948 276 H HA 0.269 4.820 4.556 -0.009 0.000 0.315 276 H C 0.235 174.897 175.328 -1.111 0.000 1.360 276 H CA -0.706 54.720 56.048 -1.037 0.000 1.125 276 H CB 0.661 30.065 29.762 -0.596 0.000 1.844 276 H HN -0.189 nan 8.280 nan 0.000 0.529 277 V N 1.045 120.397 119.914 -0.937 0.000 2.759 277 V HA 0.003 4.118 4.120 -0.009 0.000 0.256 277 V C 1.920 178.035 176.094 0.035 0.000 1.080 277 V CA 2.353 64.441 62.300 -0.353 0.000 1.101 277 V CB -0.978 30.802 31.823 -0.071 0.000 0.698 277 V HN 1.003 nan 8.190 nan 0.000 0.477 278 G N -0.679 108.223 108.800 0.170 0.000 2.559 278 G HA2 -0.138 3.816 3.960 -0.009 0.000 0.216 278 G HA3 -0.138 3.816 3.960 -0.009 0.000 0.216 278 G C 1.422 176.320 174.900 -0.005 0.000 1.126 278 G CA 0.171 45.370 45.100 0.165 0.000 0.778 278 G HN 0.438 nan 8.290 nan 0.000 0.543 279 K N -0.104 120.117 120.400 -0.299 0.000 2.459 279 K HA 0.086 4.401 4.320 -0.009 0.000 0.193 279 K C 1.530 178.081 176.600 -0.081 0.000 1.030 279 K CA -0.205 55.913 56.287 -0.281 0.000 1.026 279 K CB -0.217 31.992 32.500 -0.485 0.000 0.809 279 K HN 0.371 nan 8.250 nan 0.000 0.504 280 Y N 2.317 122.612 120.300 -0.010 0.000 2.114 280 Y HA -0.254 4.290 4.550 -0.009 0.000 0.282 280 Y C 2.419 178.373 175.900 0.090 0.000 1.165 280 Y CA 1.628 59.778 58.100 0.083 0.000 1.148 280 Y CB 0.011 38.542 38.460 0.119 0.000 0.972 280 Y HN 0.113 nan 8.280 nan 0.000 0.504 281 Q N -0.606 119.330 119.800 0.226 0.000 2.119 281 Q HA -0.143 4.192 4.340 -0.009 0.000 0.201 281 Q C 2.513 178.574 176.000 0.102 0.000 0.972 281 Q CA 1.641 57.530 55.803 0.143 0.000 0.847 281 Q CB -0.819 27.975 28.738 0.094 0.000 0.903 281 Q HN 0.609 nan 8.270 nan 0.000 0.433 282 S N -0.027 115.721 115.700 0.080 0.000 2.402 282 S HA -0.111 4.354 4.470 -0.009 0.000 0.229 282 S C 1.818 176.474 174.600 0.093 0.000 1.021 282 S CA 0.713 58.947 58.200 0.057 0.000 0.974 282 S CB -0.520 62.691 63.200 0.019 0.000 0.800 282 S HN 0.326 nan 8.310 nan 0.000 0.484 283 F N 2.795 122.705 119.950 -0.067 0.000 2.146 283 F HA 0.175 4.697 4.527 -0.008 0.000 0.298 283 F C 1.845 177.649 175.800 0.005 0.000 1.096 283 F CA 0.784 58.723 58.000 -0.102 0.000 1.275 283 F CB -0.600 38.237 39.000 -0.271 0.000 1.008 283 F HN 0.148 nan 8.300 nan 0.000 0.480 284 L N 0.496 121.646 121.223 -0.122 0.000 2.083 284 L HA -0.204 4.130 4.340 -0.009 0.000 0.209 284 L C 2.467 179.299 176.870 -0.062 0.000 1.083 284 L CA 1.863 56.617 54.840 -0.143 0.000 0.752 284 L CB -0.981 41.106 42.059 0.046 0.000 0.899 284 L HN 0.318 nan 8.230 nan 0.000 0.433 285 E N -0.885 119.312 120.200 -0.006 0.000 2.150 285 E HA -0.165 4.180 4.350 -0.009 0.000 0.193 285 E C 1.857 178.475 176.600 0.031 0.000 0.985 285 E CA 1.499 57.912 56.400 0.021 0.000 0.814 285 E CB -0.535 29.184 29.700 0.031 0.000 0.752 285 E HN 0.270 nan 8.360 nan 0.000 0.466 286 T N 1.316 115.883 114.554 0.022 0.000 2.803 286 T HA -0.104 4.241 4.350 -0.009 0.000 0.269 286 T C 1.554 176.332 174.700 0.130 0.000 1.052 286 T CA 0.820 62.964 62.100 0.073 0.000 1.136 286 T CB -0.143 68.784 68.868 0.098 0.000 0.864 286 T HN 0.032 nan 8.240 nan 0.000 0.467 287 L N 1.319 122.555 121.223 0.021 0.000 2.275 287 L HA 0.030 4.365 4.340 -0.009 0.000 0.215 287 L C 2.225 179.257 176.870 0.270 0.000 1.119 287 L CA 1.402 56.331 54.840 0.149 0.000 0.790 287 L CB -0.918 41.160 42.059 0.032 0.000 0.919 287 L HN 0.377 nan 8.230 nan 0.000 0.443 288 E N -0.620 119.672 120.200 0.154 0.000 2.265 288 E HA -0.224 4.121 4.350 -0.009 0.000 0.196 288 E C 1.784 178.431 176.600 0.078 0.000 0.996 288 E CA 0.793 57.262 56.400 0.114 0.000 0.832 288 E CB -0.044 29.694 29.700 0.063 0.000 0.756 288 E HN 0.490 nan 8.360 nan 0.000 0.491 289 K N -0.148 120.290 120.400 0.063 0.000 2.439 289 K HA -0.060 4.255 4.320 -0.009 0.000 0.197 289 K C 1.489 177.921 176.600 -0.280 0.000 1.041 289 K CA 0.784 56.996 56.287 -0.124 0.000 0.970 289 K CB 0.103 32.471 32.500 -0.219 0.000 0.773 289 K HN 0.329 nan 8.250 nan 0.000 0.479 290 H N -1.982 117.071 119.070 -0.028 0.000 2.800 290 H HA 0.156 4.707 4.556 -0.008 0.000 0.257 290 H C -0.100 174.947 175.328 -0.468 0.000 0.967 290 H CA 0.338 56.256 56.048 -0.217 0.000 1.192 290 H CB 0.730 30.419 29.762 -0.122 0.000 1.441 290 H HN -0.020 nan 8.280 nan 0.000 0.461 291 Y N 0.773 121.190 120.300 0.195 0.000 2.581 291 Y HA 0.220 4.765 4.550 -0.009 0.000 0.345 291 Y C 0.575 176.506 175.900 0.051 0.000 1.036 291 Y CA -1.135 57.043 58.100 0.130 0.000 1.042 291 Y CB 1.341 39.917 38.460 0.193 0.000 1.289 291 Y HN -0.089 nan 8.280 nan 0.000 0.471 292 T N -2.165 112.491 114.554 0.170 0.000 2.828 292 T HA 0.151 4.496 4.350 -0.009 0.000 0.290 292 T C 1.140 175.865 174.700 0.041 0.000 1.019 292 T CA -0.495 61.648 62.100 0.073 0.000 1.031 292 T CB 1.090 69.981 68.868 0.038 0.000 1.001 292 T HN 0.818 nan 8.240 nan 0.000 0.531 293 K N 0.357 120.768 120.400 0.020 0.000 2.103 293 K HA -0.202 4.112 4.320 -0.009 0.000 0.207 293 K C 2.220 178.797 176.600 -0.038 0.000 1.048 293 K CA 1.875 58.162 56.287 0.001 0.000 0.930 293 K CB -0.218 32.285 32.500 0.006 0.000 0.716 293 K HN 0.845 nan 8.250 nan 0.000 0.444 294 E N 0.495 120.669 120.200 -0.043 0.000 2.077 294 E HA -0.237 4.108 4.350 -0.009 0.000 0.193 294 E C 1.586 178.092 176.600 -0.157 0.000 0.989 294 E CA 1.496 57.853 56.400 -0.072 0.000 0.800 294 E CB 0.048 29.719 29.700 -0.049 0.000 0.746 294 E HN 0.450 nan 8.360 nan 0.000 0.452 295 E N 0.312 120.399 120.200 -0.189 0.000 2.072 295 E HA -0.145 4.200 4.350 -0.009 0.000 0.191 295 E C 2.213 178.323 176.600 -0.816 0.000 0.985 295 E CA 1.192 57.329 56.400 -0.438 0.000 0.801 295 E CB -0.044 29.507 29.700 -0.250 0.000 0.750 295 E HN 0.380 nan 8.360 nan 0.000 0.452 296 I N 1.065 121.382 120.570 -0.421 0.000 2.252 296 I HA -0.245 3.920 4.170 -0.009 0.000 0.245 296 I C 2.579 178.592 176.117 -0.173 0.000 1.102 296 I CA 1.090 62.235 61.300 -0.259 0.000 1.385 296 I CB -0.218 37.791 38.000 0.014 0.000 1.064 296 I HN 0.132 nan 8.210 nan 0.000 0.414 297 E N 1.250 121.368 120.200 -0.137 0.000 2.153 297 E HA -0.185 4.159 4.350 -0.009 0.000 0.194 297 E C 2.267 178.804 176.600 -0.105 0.000 0.988 297 E CA 1.230 57.588 56.400 -0.069 0.000 0.811 297 E CB -0.151 29.523 29.700 -0.044 0.000 0.746 297 E HN 0.515 nan 8.360 nan 0.000 0.466 298 G N 0.443 109.100 108.800 -0.238 0.000 2.459 298 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.217 298 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.217 298 G C 1.138 175.945 174.900 -0.155 0.000 1.183 298 G CA 0.884 45.849 45.100 -0.224 0.000 0.776 298 G HN 0.236 nan 8.290 nan 0.000 0.552 299 F N 1.814 121.642 119.950 -0.204 0.000 2.134 299 F HA 0.109 4.632 4.527 -0.007 0.000 0.299 299 F C 2.993 178.477 175.800 -0.526 0.000 1.097 299 F CA 0.265 57.998 58.000 -0.445 0.000 1.264 299 F CB -1.073 37.654 39.000 -0.457 0.000 1.001 299 F HN 0.270 nan 8.300 nan 0.000 0.479 300 A N -0.744 122.093 122.820 0.028 0.000 1.929 300 A HA -0.032 4.283 4.320 -0.009 0.000 0.216 300 A C 2.081 179.723 177.584 0.097 0.000 1.176 300 A CA 2.421 54.569 52.037 0.184 0.000 0.628 300 A CB -0.577 18.568 19.000 0.242 0.000 0.816 300 A HN 0.426 nan 8.150 nan 0.000 0.444 301 S N -3.190 112.552 115.700 0.070 0.000 2.660 301 S HA 0.085 4.550 4.470 -0.009 0.000 0.262 301 S C 1.474 176.162 174.600 0.148 0.000 1.006 301 S CA 0.517 58.788 58.200 0.117 0.000 1.174 301 S CB -0.394 62.869 63.200 0.106 0.000 0.939 301 S HN 0.300 nan 8.310 nan 0.000 0.438 302 R N 2.712 123.260 120.500 0.080 0.000 2.092 302 R HA 0.231 4.566 4.340 -0.009 0.000 0.231 302 R C 1.695 178.054 176.300 0.097 0.000 1.119 302 R CA 2.001 58.142 56.100 0.070 0.000 0.970 302 R CB -1.130 29.179 30.300 0.014 0.000 0.864 302 R HN 0.492 nan 8.270 nan 0.000 0.440 303 N N -0.014 118.745 118.700 0.098 0.000 2.058 303 N HA -0.181 4.553 4.740 -0.009 0.000 0.191 303 N C 1.514 177.193 175.510 0.282 0.000 1.037 303 N CA 1.551 54.699 53.050 0.164 0.000 0.848 303 N CB -0.595 37.940 38.487 0.080 0.000 1.021 303 N HN 0.218 nan 8.380 nan 0.000 0.422 304 F N 1.653 121.666 119.950 0.105 0.000 2.126 304 F HA -0.061 4.460 4.527 -0.009 0.000 0.299 304 F C 2.087 177.976 175.800 0.147 0.000 1.096 304 F CA 1.077 59.168 58.000 0.152 0.000 1.255 304 F CB -0.267 38.837 39.000 0.174 0.000 0.997 304 F HN -0.039 nan 8.300 nan 0.000 0.479 305 L N 0.089 121.449 121.223 0.227 0.000 2.131 305 L HA -0.233 4.101 4.340 -0.009 0.000 0.210 305 L C 1.764 178.612 176.870 -0.037 0.000 1.092 305 L CA 0.985 55.883 54.840 0.098 0.000 0.759 305 L CB -0.732 41.412 42.059 0.141 0.000 0.903 305 L HN 0.146 nan 8.230 nan 0.000 0.435 306 N N -0.856 117.834 118.700 -0.016 0.000 2.515 306 N HA -0.095 4.640 4.740 -0.009 0.000 0.185 306 N C 0.715 176.037 175.510 -0.314 0.000 1.109 306 N CA 0.839 53.806 53.050 -0.138 0.000 0.903 306 N CB -0.073 38.333 38.487 -0.135 0.000 0.969 306 N HN 0.437 nan 8.380 nan 0.000 0.450 307 H N -0.753 118.207 119.070 -0.184 0.000 2.512 307 H HA 0.323 4.874 4.556 -0.008 0.000 0.276 307 H C -0.058 175.065 175.328 -0.341 0.000 1.126 307 H CA -0.372 55.569 56.048 -0.180 0.000 1.060 307 H CB 0.256 29.965 29.762 -0.088 0.000 1.646 307 H HN -0.037 nan 8.280 nan 0.000 0.571 308 L N 2.007 122.969 121.223 -0.435 0.000 2.456 308 L HA 0.159 4.494 4.340 -0.009 0.000 0.272 308 L C -1.939 174.445 176.870 -0.810 0.000 1.189 308 L CA -1.893 52.456 54.840 -0.819 0.000 0.846 308 L CB 0.293 41.948 42.059 -0.674 0.000 1.111 308 L HN 0.015 nan 8.230 nan 0.000 0.475 309 P HA 0.150 nan 4.420 nan 0.000 0.267 309 P C -0.895 175.959 177.300 -0.744 0.000 1.205 309 P CA 0.251 62.559 63.100 -1.320 0.000 0.765 309 P CB 0.668 31.227 31.700 -1.901 0.000 0.828 310 K N 0.000 120.172 120.400 -0.380 0.000 2.780 310 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 310 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 310 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543