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 1jiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 4.610 125.062 120.400 0.087 0.000 2.482 2 K HA 0.866 5.154 4.320 -0.052 0.000 0.251 2 K C -1.916 174.855 176.600 0.285 0.000 0.936 2 K CA -0.279 56.110 56.287 0.170 0.000 0.791 2 K CB 1.581 34.148 32.500 0.112 0.000 1.213 2 K HN 0.765 nan 8.250 nan 0.000 0.428 3 I N 2.533 123.256 120.570 0.254 0.000 2.530 3 I HA 0.681 4.820 4.170 -0.052 0.000 0.297 3 I C -0.574 175.536 176.117 -0.012 0.000 1.011 3 I CA -1.259 60.121 61.300 0.133 0.000 1.107 3 I CB 2.176 40.198 38.000 0.037 0.000 1.285 3 I HN 0.694 nan 8.210 nan 0.000 0.436 4 A N 6.915 129.584 122.820 -0.253 0.000 2.356 4 A HA 0.792 5.081 4.320 -0.052 0.000 0.310 4 A C -1.084 176.382 177.584 -0.197 0.000 1.075 4 A CA -0.475 51.258 52.037 -0.507 0.000 0.746 4 A CB 1.354 19.710 19.000 -1.074 0.000 1.221 4 A HN 0.738 nan 8.150 nan 0.000 0.443 5 I N 4.404 124.903 120.570 -0.119 0.000 2.509 5 I HA 0.695 4.834 4.170 -0.052 0.000 0.293 5 I C -1.195 174.888 176.117 -0.057 0.000 1.020 5 I CA -0.994 60.287 61.300 -0.032 0.000 1.088 5 I CB 1.396 39.414 38.000 0.030 0.000 1.267 5 I HN 0.725 nan 8.210 nan 0.000 0.430 6 I N 5.156 125.727 120.570 0.001 0.000 2.994 6 I HA 0.485 4.623 4.170 -0.052 0.000 0.306 6 I C -1.872 174.287 176.117 0.070 0.000 1.195 6 I CA -0.704 60.594 61.300 -0.003 0.000 1.001 6 I CB 1.797 39.833 38.000 0.059 0.000 1.244 6 I HN 0.594 nan 8.210 nan 0.000 0.437 7 N N 3.515 122.258 118.700 0.072 0.000 2.479 7 N HA 0.283 4.991 4.740 -0.052 0.000 0.285 7 N C 0.338 175.951 175.510 0.172 0.000 1.075 7 N CA -0.394 52.717 53.050 0.103 0.000 0.967 7 N CB 2.009 40.537 38.487 0.068 0.000 1.137 7 N HN 0.908 nan 8.380 nan 0.000 0.472 8 M N 2.360 122.076 119.600 0.194 0.000 2.349 8 M HA 0.122 4.571 4.480 -0.052 0.000 0.266 8 M C 0.943 177.340 176.300 0.161 0.000 1.076 8 M CA 1.400 56.838 55.300 0.229 0.000 1.126 8 M CB 0.244 33.041 32.600 0.327 0.000 1.392 8 M HN 0.649 nan 8.290 nan 0.000 0.440 9 G N -0.092 108.784 108.800 0.127 0.000 4.165 9 G HA2 0.258 4.187 3.960 -0.052 0.000 0.287 9 G HA3 0.258 4.187 3.960 -0.052 0.000 0.287 9 G C -1.176 173.771 174.900 0.078 0.000 1.019 9 G CA -0.490 44.652 45.100 0.071 0.000 0.806 9 G HN 0.385 nan 8.290 nan 0.000 0.447 10 N N 0.117 118.873 118.700 0.095 0.000 2.277 10 N HA 0.320 5.029 4.740 -0.052 0.000 0.286 10 N C -1.203 174.349 175.510 0.070 0.000 1.140 10 N CA -0.825 52.274 53.050 0.081 0.000 0.799 10 N CB 1.444 39.978 38.487 0.078 0.000 1.596 10 N HN 0.017 nan 8.380 nan 0.000 0.473 11 N N 0.258 118.991 118.700 0.055 0.000 2.508 11 N HA 0.295 5.004 4.740 -0.052 0.000 0.264 11 N C -1.363 174.141 175.510 -0.009 0.000 1.216 11 N CA -0.104 52.965 53.050 0.031 0.000 0.943 11 N CB 0.699 39.204 38.487 0.029 0.000 1.113 11 N HN 0.240 nan 8.380 nan 0.000 0.447 12 V N 4.894 124.776 119.914 -0.054 0.000 2.409 12 V HA 0.445 4.533 4.120 -0.052 0.000 0.291 12 V C 0.751 176.783 176.094 -0.105 0.000 1.020 12 V CA -0.341 61.902 62.300 -0.096 0.000 0.848 12 V CB 0.996 32.736 31.823 -0.138 0.000 0.990 12 V HN 0.706 nan 8.190 nan 0.000 0.430 13 I N 2.500 123.007 120.570 -0.104 0.000 3.486 13 I HA 0.234 4.373 4.170 -0.052 0.000 0.263 13 I C 0.349 176.424 176.117 -0.070 0.000 1.088 13 I CA 0.027 61.285 61.300 -0.071 0.000 1.548 13 I CB 0.767 38.742 38.000 -0.042 0.000 1.776 13 I HN 0.747 nan 8.210 nan 0.000 0.397 14 N N 0.220 118.844 118.700 -0.126 0.000 3.439 14 N HA 0.315 5.023 4.740 -0.052 0.000 0.343 14 N C -0.553 174.740 175.510 -0.363 0.000 1.597 14 N CA -0.593 52.343 53.050 -0.191 0.000 0.733 14 N CB 0.150 38.650 38.487 0.022 0.000 1.973 14 N HN -0.078 nan 8.380 nan 0.000 0.646 15 F N -0.202 119.780 119.950 0.054 0.000 2.664 15 F HA 0.450 4.945 4.527 -0.054 0.000 0.301 15 F C 1.539 177.386 175.800 0.079 0.000 1.126 15 F CA -0.289 57.748 58.000 0.062 0.000 1.373 15 F CB -0.019 39.016 39.000 0.059 0.000 1.042 15 F HN 0.324 nan 8.300 nan 0.000 0.535 16 K N -0.045 120.453 120.400 0.163 0.000 2.103 16 K HA -0.031 4.257 4.320 -0.052 0.000 0.204 16 K C 1.119 177.794 176.600 0.125 0.000 1.052 16 K CA 1.294 57.662 56.287 0.135 0.000 0.945 16 K CB -0.119 32.436 32.500 0.092 0.000 0.722 16 K HN 0.273 nan 8.250 nan 0.000 0.443 17 T N -2.859 111.757 114.554 0.103 0.000 2.940 17 T HA 0.260 4.579 4.350 -0.052 0.000 0.288 17 T C 1.246 176.018 174.700 0.121 0.000 1.033 17 T CA -1.017 61.143 62.100 0.100 0.000 1.033 17 T CB 1.970 70.880 68.868 0.071 0.000 1.079 17 T HN -0.225 nan 8.240 nan 0.000 0.496 18 V N 2.179 122.167 119.914 0.124 0.000 2.307 18 V HA -0.001 4.087 4.120 -0.052 0.000 0.245 18 V C -0.306 175.866 176.094 0.130 0.000 1.045 18 V CA 1.311 63.695 62.300 0.140 0.000 1.024 18 V CB -1.469 30.429 31.823 0.125 0.000 0.651 18 V HN 0.806 nan 8.190 nan 0.000 0.449 19 P HA -0.129 nan 4.420 nan 0.000 0.219 19 P C 1.976 179.312 177.300 0.060 0.000 1.150 19 P CA 1.807 64.962 63.100 0.092 0.000 0.814 19 P CB 0.051 31.804 31.700 0.088 0.000 0.787 20 S N -0.518 115.202 115.700 0.034 0.000 2.371 20 S HA -0.075 4.363 4.470 -0.052 0.000 0.224 20 S C 2.172 176.727 174.600 -0.075 0.000 1.029 20 S CA 1.512 59.688 58.200 -0.040 0.000 0.978 20 S CB -0.847 62.314 63.200 -0.064 0.000 0.833 20 S HN 0.065 nan 8.310 nan 0.000 0.466 21 S N 1.777 117.499 115.700 0.037 0.000 2.348 21 S HA -0.146 4.293 4.470 -0.052 0.000 0.221 21 S C 1.909 176.723 174.600 0.356 0.000 1.033 21 S CA 1.526 59.850 58.200 0.205 0.000 1.010 21 S CB -0.558 62.913 63.200 0.452 0.000 0.891 21 S HN 0.871 nan 8.310 nan 0.000 0.442 22 E N 0.789 121.149 120.200 0.268 0.000 2.204 22 E HA -0.142 4.177 4.350 -0.052 0.000 0.195 22 E C 1.524 178.174 176.600 0.083 0.000 0.990 22 E CA 1.540 58.079 56.400 0.231 0.000 0.821 22 E CB -0.626 29.203 29.700 0.216 0.000 0.750 22 E HN 0.357 nan 8.360 nan 0.000 0.477 23 T N 1.418 115.998 114.554 0.044 0.000 2.857 23 T HA 0.031 4.349 4.350 -0.052 0.000 0.266 23 T C 1.918 176.595 174.700 -0.038 0.000 1.048 23 T CA 0.972 63.063 62.100 -0.015 0.000 1.139 23 T CB -0.101 68.745 68.868 -0.038 0.000 0.874 23 T HN 0.169 nan 8.240 nan 0.000 0.455 24 I N -0.321 120.182 120.570 -0.111 0.000 2.439 24 I HA -0.092 4.047 4.170 -0.052 0.000 0.251 24 I C 2.029 178.127 176.117 -0.032 0.000 1.139 24 I CA 1.164 62.341 61.300 -0.206 0.000 1.438 24 I CB -0.294 37.301 38.000 -0.674 0.000 1.085 24 I HN 0.200 nan 8.210 nan 0.000 0.427 25 Y N 0.861 121.134 120.300 -0.044 0.000 2.145 25 Y HA -0.197 4.321 4.550 -0.053 0.000 0.286 25 Y C 2.408 178.146 175.900 -0.270 0.000 1.145 25 Y CA 1.506 59.551 58.100 -0.092 0.000 1.148 25 Y CB -0.330 38.057 38.460 -0.122 0.000 0.981 25 Y HN 0.037 nan 8.280 nan 0.000 0.507 26 L N -1.533 119.567 121.223 -0.205 0.000 2.083 26 L HA -0.241 4.068 4.340 -0.052 0.000 0.209 26 L C 2.284 179.112 176.870 -0.070 0.000 1.083 26 L CA 1.246 55.944 54.840 -0.235 0.000 0.752 26 L CB -0.619 41.333 42.059 -0.180 0.000 0.899 26 L HN 0.250 nan 8.230 nan 0.000 0.433 27 F N 1.050 120.923 119.950 -0.129 0.000 2.075 27 F HA -0.232 4.263 4.527 -0.052 0.000 0.297 27 F C 2.427 178.191 175.800 -0.059 0.000 1.113 27 F CA 1.662 59.609 58.000 -0.088 0.000 1.218 27 F CB -0.217 38.721 39.000 -0.104 0.000 0.984 27 F HN -0.158 nan 8.300 nan 0.000 0.472 28 K N 0.286 120.572 120.400 -0.190 0.000 2.026 28 K HA -0.131 4.157 4.320 -0.052 0.000 0.208 28 K C 1.975 178.468 176.600 -0.179 0.000 1.048 28 K CA 1.981 58.116 56.287 -0.254 0.000 0.929 28 K CB -0.555 31.913 32.500 -0.054 0.000 0.713 28 K HN 0.337 nan 8.250 nan 0.000 0.439 29 V N 0.749 120.613 119.914 -0.083 0.000 2.407 29 V HA -0.225 3.864 4.120 -0.052 0.000 0.248 29 V C 2.119 178.170 176.094 -0.072 0.000 1.055 29 V CA 1.582 63.877 62.300 -0.009 0.000 1.049 29 V CB -0.730 31.149 31.823 0.092 0.000 0.662 29 V HN 0.238 nan 8.190 nan 0.000 0.455 30 I N 0.782 121.262 120.570 -0.150 0.000 2.439 30 I HA -0.146 3.993 4.170 -0.052 0.000 0.251 30 I C 2.575 178.617 176.117 -0.125 0.000 1.139 30 I CA 1.426 62.661 61.300 -0.108 0.000 1.438 30 I CB -0.307 37.664 38.000 -0.050 0.000 1.085 30 I HN 0.273 nan 8.210 nan 0.000 0.427 31 S N 0.399 115.951 115.700 -0.247 0.000 2.371 31 S HA -0.135 4.304 4.470 -0.052 0.000 0.224 31 S C 1.750 176.273 174.600 -0.128 0.000 1.029 31 S CA 1.016 59.071 58.200 -0.241 0.000 0.978 31 S CB -0.246 62.694 63.200 -0.434 0.000 0.833 31 S HN 0.455 nan 8.310 nan 0.000 0.466 32 E N 0.635 120.771 120.200 -0.106 0.000 2.409 32 E HA 0.032 4.350 4.350 -0.052 0.000 0.198 32 E C 1.565 178.158 176.600 -0.010 0.000 1.024 32 E CA 0.398 56.774 56.400 -0.040 0.000 0.861 32 E CB -0.150 29.544 29.700 -0.011 0.000 0.788 32 E HN 0.436 nan 8.360 nan 0.000 0.521 33 M N -0.391 119.200 119.600 -0.015 0.000 2.561 33 M HA 0.090 4.539 4.480 -0.052 0.000 0.238 33 M C 0.485 176.782 176.300 -0.004 0.000 1.131 33 M CA 0.502 55.807 55.300 0.009 0.000 1.046 33 M CB 0.653 33.263 32.600 0.017 0.000 1.532 33 M HN 0.176 nan 8.290 nan 0.000 0.497 34 G N 1.952 110.741 108.800 -0.019 0.000 2.248 34 G HA2 -0.199 3.730 3.960 -0.052 0.000 0.252 34 G HA3 -0.199 3.730 3.960 -0.052 0.000 0.252 34 G C -0.643 174.245 174.900 -0.019 0.000 1.085 34 G CA -0.129 44.961 45.100 -0.018 0.000 0.845 34 G HN 0.460 nan 8.290 nan 0.000 0.494 35 L N -0.610 120.597 121.223 -0.027 0.000 2.409 35 L HA 0.455 4.763 4.340 -0.052 0.000 0.262 35 L C 0.274 177.134 176.870 -0.015 0.000 0.992 35 L CA -0.944 53.885 54.840 -0.018 0.000 0.817 35 L CB 2.201 44.252 42.059 -0.013 0.000 1.350 35 L HN 0.244 nan 8.230 nan 0.000 0.411 36 N N 1.598 120.307 118.700 0.015 0.000 2.415 36 N HA 0.453 5.162 4.740 -0.052 0.000 0.246 36 N C -1.233 174.330 175.510 0.088 0.000 1.078 36 N CA -0.393 52.686 53.050 0.047 0.000 0.942 36 N CB 0.777 39.302 38.487 0.063 0.000 1.140 36 N HN 0.285 nan 8.380 nan 0.000 0.501 37 V N 1.359 121.328 119.914 0.091 0.000 3.001 37 V HA 0.561 4.649 4.120 -0.052 0.000 0.314 37 V C -0.601 175.679 176.094 0.311 0.000 1.099 37 V CA -0.993 61.399 62.300 0.154 0.000 0.989 37 V CB 2.194 34.073 31.823 0.094 0.000 1.040 37 V HN 0.518 nan 8.190 nan 0.000 0.434 38 D N 1.125 121.671 120.400 0.243 0.000 2.819 38 D HA 0.607 5.215 4.640 -0.052 0.000 0.232 38 D C -0.949 175.350 176.300 -0.001 0.000 1.160 38 D CA -0.243 53.862 54.000 0.176 0.000 0.858 38 D CB 2.779 43.674 40.800 0.158 0.000 1.610 38 D HN 0.436 nan 8.370 nan 0.000 0.481 39 I N 2.168 122.639 120.570 -0.164 0.000 2.353 39 I HA 0.304 4.442 4.170 -0.052 0.000 0.293 39 I C -0.202 175.728 176.117 -0.312 0.000 0.992 39 I CA -0.704 60.447 61.300 -0.247 0.000 1.268 39 I CB 1.217 38.996 38.000 -0.370 0.000 1.387 39 I HN 0.085 nan 8.210 nan 0.000 0.478 40 I N 4.951 125.277 120.570 -0.405 0.000 2.404 40 I HA 0.464 4.602 4.170 -0.052 0.000 0.293 40 I C 0.143 175.688 176.117 -0.954 0.000 0.992 40 I CA -0.005 60.898 61.300 -0.661 0.000 1.149 40 I CB 1.293 38.806 38.000 -0.812 0.000 1.315 40 I HN 0.545 nan 8.210 nan 0.000 0.446 41 S N 3.970 119.053 115.700 -1.030 0.000 2.903 41 S HA 0.599 5.037 4.470 -0.052 0.000 0.314 41 S C 1.037 175.205 174.600 -0.719 0.000 1.177 41 S CA -0.576 57.086 58.200 -0.897 0.000 0.859 41 S CB 0.957 63.927 63.200 -0.384 0.000 1.265 41 S HN 0.523 nan 8.310 nan 0.000 0.584 42 L N 0.718 121.850 121.223 -0.151 0.000 2.012 42 L HA 0.046 4.354 4.340 -0.052 0.000 0.210 42 L C 0.717 177.590 176.870 0.005 0.000 1.073 42 L CA 1.396 56.293 54.840 0.095 0.000 0.748 42 L CB -0.333 41.786 42.059 0.100 0.000 0.891 42 L HN 0.432 nan 8.230 nan 0.000 0.431 43 K N -1.126 119.233 120.400 -0.067 0.000 2.409 43 K HA 0.291 4.579 4.320 -0.052 0.000 0.252 43 K C -0.882 175.656 176.600 -0.102 0.000 1.036 43 K CA -0.977 55.274 56.287 -0.060 0.000 0.871 43 K CB 1.395 33.876 32.500 -0.032 0.000 1.374 43 K HN -0.205 nan 8.250 nan 0.000 0.459 44 N N -0.608 118.045 118.700 -0.078 0.000 2.508 44 N HA 0.398 5.107 4.740 -0.052 0.000 0.264 44 N C -0.567 174.886 175.510 -0.095 0.000 1.216 44 N CA 0.711 53.707 53.050 -0.089 0.000 0.943 44 N CB 1.006 39.456 38.487 -0.061 0.000 1.113 44 N HN 0.672 nan 8.380 nan 0.000 0.447 45 G N -0.489 108.239 108.800 -0.119 0.000 2.619 45 G HA2 0.179 4.108 3.960 -0.052 0.000 0.305 45 G HA3 0.179 4.108 3.960 -0.052 0.000 0.305 45 G C 0.502 175.288 174.900 -0.191 0.000 1.330 45 G CA -0.604 44.415 45.100 -0.134 0.000 0.789 45 G HN 0.354 nan 8.290 nan 0.000 0.487 46 V N -0.500 119.254 119.914 -0.267 0.000 2.324 46 V HA -0.177 3.912 4.120 -0.052 0.000 0.250 46 V C 1.774 177.519 176.094 -0.583 0.000 1.060 46 V CA 2.014 64.029 62.300 -0.474 0.000 1.042 46 V CB -0.763 30.628 31.823 -0.722 0.000 0.650 46 V HN 0.602 nan 8.190 nan 0.000 0.450 47 Y N -0.253 119.902 120.300 -0.241 0.000 2.557 47 Y HA 0.353 4.871 4.550 -0.053 0.000 0.247 47 Y C 0.908 176.503 175.900 -0.507 0.000 1.164 47 Y CA 0.021 57.865 58.100 -0.426 0.000 1.218 47 Y CB 0.229 38.392 38.460 -0.494 0.000 1.210 47 Y HN 0.365 nan 8.280 nan 0.000 0.529 48 T N -2.567 111.851 114.554 -0.227 0.000 2.896 48 T HA 0.619 4.938 4.350 -0.052 0.000 0.297 48 T C -0.852 173.731 174.700 -0.194 0.000 1.108 48 T CA -1.098 60.854 62.100 -0.247 0.000 1.004 48 T CB 2.854 71.571 68.868 -0.251 0.000 1.159 48 T HN -0.086 nan 8.240 nan 0.000 0.499 49 K N 0.699 120.976 120.400 -0.205 0.000 2.166 49 K HA 0.643 4.932 4.320 -0.052 0.000 0.245 49 K C -0.150 176.316 176.600 -0.223 0.000 0.967 49 K CA -0.851 55.347 56.287 -0.148 0.000 0.863 49 K CB 1.907 34.366 32.500 -0.069 0.000 1.107 49 K HN 0.668 nan 8.250 nan 0.000 0.436 50 S N 1.051 116.665 115.700 -0.143 0.000 2.545 50 S HA 0.126 4.564 4.470 -0.052 0.000 0.275 50 S C 0.950 175.479 174.600 -0.119 0.000 1.299 50 S CA -0.446 57.670 58.200 -0.140 0.000 1.048 50 S CB 0.177 63.356 63.200 -0.035 0.000 0.938 50 S HN 0.488 nan 8.310 nan 0.000 0.496 51 F N 2.836 122.703 119.950 -0.139 0.000 2.091 51 F HA -0.130 4.365 4.527 -0.053 0.000 0.299 51 F C 1.876 177.676 175.800 -0.001 0.000 1.103 51 F CA 2.127 60.008 58.000 -0.199 0.000 1.228 51 F CB -0.504 38.394 39.000 -0.169 0.000 0.984 51 F HN 0.730 nan 8.300 nan 0.000 0.477 52 D N -1.556 118.982 120.400 0.229 0.000 2.336 52 D HA 0.002 4.610 4.640 -0.052 0.000 0.228 52 D C 0.914 177.295 176.300 0.135 0.000 1.120 52 D CA 0.293 54.401 54.000 0.181 0.000 0.839 52 D CB -0.486 40.397 40.800 0.139 0.000 0.932 52 D HN 0.342 nan 8.370 nan 0.000 0.509 53 E N 0.003 120.276 120.200 0.120 0.000 2.583 53 E HA 0.147 4.466 4.350 -0.052 0.000 0.213 53 E C -0.259 176.411 176.600 0.117 0.000 0.989 53 E CA -0.158 56.298 56.400 0.092 0.000 0.991 53 E CB 1.324 31.055 29.700 0.052 0.000 1.040 53 E HN 0.294 nan 8.360 nan 0.000 0.481 54 V N -1.966 118.059 119.914 0.185 0.000 3.078 54 V HA 0.532 4.620 4.120 -0.052 0.000 0.311 54 V C -1.113 175.170 176.094 0.316 0.000 1.138 54 V CA -1.239 61.205 62.300 0.241 0.000 1.007 54 V CB 2.276 34.293 31.823 0.323 0.000 1.045 54 V HN -0.155 nan 8.190 nan 0.000 0.432 55 D N 1.294 121.845 120.400 0.251 0.000 2.349 55 D HA 0.392 5.000 4.640 -0.052 0.000 0.232 55 D C 0.653 177.096 176.300 0.238 0.000 1.071 55 D CA -0.045 54.079 54.000 0.207 0.000 0.832 55 D CB 1.929 42.789 40.800 0.099 0.000 1.086 55 D HN 0.523 nan 8.370 nan 0.000 0.504 56 V N 4.677 124.688 119.914 0.161 0.000 2.527 56 V HA -0.228 3.861 4.120 -0.052 0.000 0.255 56 V C 1.172 177.407 176.094 0.236 0.000 1.081 56 V CA 1.807 64.084 62.300 -0.038 0.000 1.092 56 V CB -0.398 31.073 31.823 -0.586 0.000 0.673 56 V HN 0.573 nan 8.190 nan 0.000 0.470 57 N N 0.027 118.830 118.700 0.171 0.000 2.461 57 N HA -0.034 4.674 4.740 -0.052 0.000 0.188 57 N C 1.052 176.604 175.510 0.071 0.000 1.134 57 N CA 0.805 53.953 53.050 0.163 0.000 0.878 57 N CB -0.127 38.398 38.487 0.064 0.000 0.972 57 N HN 0.566 nan 8.380 nan 0.000 0.456 58 D N -0.143 120.228 120.400 -0.048 0.000 2.348 58 D HA -0.072 4.536 4.640 -0.052 0.000 0.216 58 D C -0.022 176.058 176.300 -0.367 0.000 0.970 58 D CA 0.768 54.615 54.000 -0.255 0.000 0.889 58 D CB 0.072 40.612 40.800 -0.433 0.000 0.912 58 D HN 0.273 nan 8.370 nan 0.000 0.524 59 Y N 0.499 120.876 120.300 0.127 0.000 2.387 59 Y HA 0.219 4.737 4.550 -0.052 0.000 0.330 59 Y C 1.359 177.376 175.900 0.196 0.000 1.133 59 Y CA -0.772 57.403 58.100 0.126 0.000 1.152 59 Y CB 1.215 39.720 38.460 0.075 0.000 1.215 59 Y HN -0.251 nan 8.280 nan 0.000 0.466 60 D N 1.172 121.750 120.400 0.296 0.000 2.379 60 D HA 0.091 4.700 4.640 -0.052 0.000 0.208 60 D C 0.085 176.552 176.300 0.279 0.000 1.065 60 D CA 0.618 54.759 54.000 0.235 0.000 0.848 60 D CB 0.657 41.528 40.800 0.118 0.000 0.949 60 D HN 0.351 nan 8.370 nan 0.000 0.509 61 R N 0.787 121.449 120.500 0.270 0.000 2.584 61 R HA 0.427 4.735 4.340 -0.052 0.000 0.276 61 R C -1.439 174.906 176.300 0.075 0.000 1.046 61 R CA -0.817 55.400 56.100 0.195 0.000 0.906 61 R CB 2.217 32.501 30.300 -0.027 0.000 1.215 61 R HN -0.031 nan 8.270 nan 0.000 0.449 62 L N 3.945 125.220 121.223 0.087 0.000 2.372 62 L HA 0.595 4.904 4.340 -0.052 0.000 0.274 62 L C -1.123 175.816 176.870 0.115 0.000 0.988 62 L CA -0.310 54.458 54.840 -0.120 0.000 0.833 62 L CB 1.298 43.014 42.059 -0.573 0.000 1.236 62 L HN 0.580 nan 8.230 nan 0.000 0.410 63 I N 5.615 126.223 120.570 0.064 0.000 2.354 63 I HA 0.496 4.634 4.170 -0.052 0.000 0.292 63 I C -0.728 175.454 176.117 0.108 0.000 0.989 63 I CA -0.923 60.450 61.300 0.122 0.000 1.188 63 I CB 1.895 39.945 38.000 0.082 0.000 1.342 63 I HN 0.237 nan 8.210 nan 0.000 0.457 64 V N 6.991 126.987 119.914 0.137 0.000 2.409 64 V HA 0.264 4.353 4.120 -0.052 0.000 0.291 64 V C 0.079 176.186 176.094 0.021 0.000 1.020 64 V CA -0.783 61.602 62.300 0.143 0.000 0.848 64 V CB 1.898 33.891 31.823 0.282 0.000 0.990 64 V HN 0.393 nan 8.190 nan 0.000 0.430 65 V N 6.635 126.569 119.914 0.033 0.000 2.427 65 V HA 0.113 4.201 4.120 -0.052 0.000 0.268 65 V C 0.921 176.994 176.094 -0.035 0.000 1.046 65 V CA -0.430 61.861 62.300 -0.015 0.000 0.970 65 V CB 0.265 32.111 31.823 0.038 0.000 1.001 65 V HN 1.098 nan 8.190 nan 0.000 0.476 66 N N 4.265 122.831 118.700 -0.222 0.000 2.283 66 N HA 0.174 4.883 4.740 -0.052 0.000 0.236 66 N C -0.074 175.535 175.510 0.165 0.000 1.252 66 N CA 0.191 53.206 53.050 -0.057 0.000 0.856 66 N CB 0.468 38.959 38.487 0.007 0.000 1.099 66 N HN 0.754 nan 8.380 nan 0.000 0.444 67 S N -0.167 115.698 115.700 0.275 0.000 2.636 67 S HA 0.253 4.692 4.470 -0.052 0.000 0.266 67 S C -0.997 173.711 174.600 0.180 0.000 1.147 67 S CA -1.144 57.175 58.200 0.197 0.000 0.815 67 S CB 1.089 64.382 63.200 0.155 0.000 1.119 67 S HN 0.692 nan 8.310 nan 0.000 0.470 68 S N 0.755 116.526 115.700 0.117 0.000 2.545 68 S HA 0.438 4.877 4.470 -0.052 0.000 0.275 68 S C 0.804 175.345 174.600 -0.098 0.000 1.299 68 S CA -0.756 57.472 58.200 0.046 0.000 1.048 68 S CB -0.185 63.078 63.200 0.106 0.000 0.938 68 S HN 1.075 nan 8.310 nan 0.000 0.496 69 I N 2.078 122.538 120.570 -0.184 0.000 3.805 69 I HA 0.438 4.576 4.170 -0.052 0.000 0.337 69 I C -0.730 175.009 176.117 -0.630 0.000 1.539 69 I CA -0.578 60.507 61.300 -0.359 0.000 1.176 69 I CB -1.629 36.232 38.000 -0.231 0.000 1.248 69 I HN 0.323 nan 8.210 nan 0.000 0.437 70 N N 1.606 119.886 118.700 -0.700 0.000 2.422 70 N HA 0.395 5.104 4.740 -0.052 0.000 0.266 70 N C -1.037 173.772 175.510 -1.168 0.000 1.007 70 N CA -0.303 52.224 53.050 -0.871 0.000 0.941 70 N CB 0.876 38.848 38.487 -0.859 0.000 1.115 70 N HN 0.093 nan 8.380 nan 0.000 0.492 71 F N 3.272 122.987 119.950 -0.392 0.000 2.567 71 F HA 0.283 4.778 4.527 -0.053 0.000 0.352 71 F C -0.098 175.615 175.800 -0.143 0.000 1.229 71 F CA -0.636 57.246 58.000 -0.195 0.000 1.228 71 F CB -0.696 38.371 39.000 0.112 0.000 1.568 71 F HN 0.332 nan 8.300 nan 0.000 0.634 72 F N 1.506 121.542 119.950 0.143 0.000 2.563 72 F HA 0.420 4.923 4.527 -0.039 0.000 0.363 72 F C 1.224 177.103 175.800 0.131 0.000 1.123 72 F CA 0.029 58.094 58.000 0.109 0.000 1.307 72 F CB -0.352 38.684 39.000 0.060 0.000 1.115 72 F HN 0.676 nan 8.300 nan 0.000 0.592 73 G N 1.722 110.702 108.800 0.301 0.000 2.796 73 G HA2 0.053 3.982 3.960 -0.052 0.000 0.226 73 G HA3 0.053 3.982 3.960 -0.052 0.000 0.226 73 G C 0.332 175.358 174.900 0.210 0.000 1.381 73 G CA -0.596 44.628 45.100 0.207 0.000 0.867 73 G HN 1.373 nan 8.290 nan 0.000 0.552 74 G N -0.115 108.790 108.800 0.174 0.000 4.126 74 G HA2 0.539 4.468 3.960 -0.052 0.000 0.282 74 G HA3 0.539 4.468 3.960 -0.052 0.000 0.282 74 G C 0.119 175.131 174.900 0.188 0.000 1.221 74 G CA 0.781 46.008 45.100 0.211 0.000 1.527 74 G HN 0.663 nan 8.290 nan 0.000 0.612 75 K N 0.674 121.155 120.400 0.135 0.000 2.527 75 K HA 0.483 4.772 4.320 -0.052 0.000 0.260 75 K C -3.106 173.225 176.600 -0.449 0.000 0.937 75 K CA -1.759 54.452 56.287 -0.127 0.000 0.826 75 K CB 3.073 35.542 32.500 -0.053 0.000 1.359 75 K HN -0.053 nan 8.250 nan 0.000 0.434 76 P HA 0.147 nan 4.420 nan 0.000 0.279 76 P C -1.322 175.705 177.300 -0.455 0.000 1.239 76 P CA -0.484 61.818 63.100 -1.330 0.000 0.789 76 P CB 0.536 31.422 31.700 -1.357 0.000 0.933 77 N N 3.470 122.073 118.700 -0.161 0.000 2.501 77 N HA 0.086 4.795 4.740 -0.052 0.000 0.245 77 N C 0.593 176.123 175.510 0.034 0.000 0.974 77 N CA -0.264 52.809 53.050 0.038 0.000 0.941 77 N CB 0.500 39.079 38.487 0.154 0.000 1.122 77 N HN 0.069 nan 8.380 nan 0.000 0.507 78 L N 3.392 124.617 121.223 0.003 0.000 2.131 78 L HA -0.048 4.261 4.340 -0.052 0.000 0.210 78 L C 2.407 179.314 176.870 0.061 0.000 1.092 78 L CA 1.328 56.188 54.840 0.033 0.000 0.759 78 L CB -1.635 40.451 42.059 0.044 0.000 0.903 78 L HN 0.657 nan 8.230 nan 0.000 0.435 79 A N -0.160 122.709 122.820 0.082 0.000 1.883 79 A HA -0.197 4.091 4.320 -0.052 0.000 0.217 79 A C 2.355 179.995 177.584 0.093 0.000 1.186 79 A CA 1.876 53.983 52.037 0.116 0.000 0.624 79 A CB -0.585 18.475 19.000 0.100 0.000 0.822 79 A HN 0.367 nan 8.150 nan 0.000 0.444 80 I N -0.638 119.971 120.570 0.066 0.000 2.162 80 I HA -0.212 3.927 4.170 -0.052 0.000 0.238 80 I C 2.444 178.608 176.117 0.079 0.000 1.076 80 I CA 1.035 62.365 61.300 0.049 0.000 1.353 80 I CB -0.464 37.490 38.000 -0.077 0.000 1.063 80 I HN 0.268 nan 8.210 nan 0.000 0.408 81 L N 0.184 121.468 121.223 0.102 0.000 1.990 81 L HA -0.247 4.061 4.340 -0.052 0.000 0.213 81 L C 2.719 179.576 176.870 -0.023 0.000 1.072 81 L CA 1.570 56.416 54.840 0.011 0.000 0.755 81 L CB -0.677 41.291 42.059 -0.153 0.000 0.889 81 L HN 0.206 nan 8.230 nan 0.000 0.432 82 S N -0.264 115.376 115.700 -0.100 0.000 2.382 82 S HA -0.154 4.284 4.470 -0.052 0.000 0.228 82 S C 2.164 176.360 174.600 -0.673 0.000 1.027 82 S CA 1.116 59.094 58.200 -0.369 0.000 0.991 82 S CB -0.339 62.584 63.200 -0.462 0.000 0.823 82 S HN 0.502 nan 8.310 nan 0.000 0.469 83 A N 1.545 124.119 122.820 -0.411 0.000 1.898 83 A HA -0.123 4.166 4.320 -0.052 0.000 0.216 83 A C 2.155 179.777 177.584 0.064 0.000 1.181 83 A CA 1.075 53.030 52.037 -0.138 0.000 0.620 83 A CB -0.460 18.632 19.000 0.152 0.000 0.819 83 A HN 0.456 nan 8.150 nan 0.000 0.442 84 Q N -0.309 119.537 119.800 0.077 0.000 2.172 84 Q HA -0.114 4.195 4.340 -0.052 0.000 0.200 84 Q C 1.914 177.997 176.000 0.138 0.000 0.964 84 Q CA 1.266 57.158 55.803 0.149 0.000 0.855 84 Q CB -0.174 28.655 28.738 0.152 0.000 0.918 84 Q HN 0.678 nan 8.270 nan 0.000 0.444 85 K N 0.134 120.589 120.400 0.092 0.000 2.025 85 K HA -0.125 4.163 4.320 -0.052 0.000 0.207 85 K C 1.923 178.613 176.600 0.151 0.000 1.049 85 K CA 0.994 57.350 56.287 0.116 0.000 0.933 85 K CB -0.230 32.332 32.500 0.104 0.000 0.714 85 K HN 0.021 nan 8.250 nan 0.000 0.438 86 F N 1.910 121.828 119.950 -0.054 0.000 2.065 86 F HA -0.253 4.243 4.527 -0.052 0.000 0.298 86 F C 2.162 178.028 175.800 0.110 0.000 1.112 86 F CA 1.714 59.736 58.000 0.036 0.000 1.212 86 F CB -0.241 38.788 39.000 0.048 0.000 0.975 86 F HN -0.040 nan 8.300 nan 0.000 0.476 87 M N -0.430 119.303 119.600 0.221 0.000 2.117 87 M HA -0.184 4.264 4.480 -0.052 0.000 0.262 87 M C 2.406 178.784 176.300 0.130 0.000 1.065 87 M CA 1.720 57.113 55.300 0.155 0.000 1.114 87 M CB -0.847 31.879 32.600 0.210 0.000 1.361 87 M HN 0.235 nan 8.290 nan 0.000 0.408 88 A N 1.490 124.384 122.820 0.125 0.000 1.978 88 A HA -0.186 4.103 4.320 -0.052 0.000 0.220 88 A C 2.068 179.687 177.584 0.059 0.000 1.170 88 A CA 1.874 53.967 52.037 0.093 0.000 0.636 88 A CB -0.689 18.365 19.000 0.089 0.000 0.810 88 A HN 0.625 nan 8.150 nan 0.000 0.448 89 K N -2.066 118.363 120.400 0.049 0.000 2.404 89 K HA 0.065 4.354 4.320 -0.052 0.000 0.194 89 K C -0.209 176.410 176.600 0.033 0.000 1.023 89 K CA -0.417 55.885 56.287 0.025 0.000 1.094 89 K CB -0.135 32.378 32.500 0.022 0.000 0.841 89 K HN 0.337 nan 8.250 nan 0.000 0.523 90 Y N 3.178 123.410 120.300 -0.112 0.000 2.316 90 Y HA 0.124 4.642 4.550 -0.052 0.000 0.331 90 Y C 0.830 176.690 175.900 -0.066 0.000 1.083 90 Y CA -0.687 57.344 58.100 -0.114 0.000 1.206 90 Y CB 1.353 39.736 38.460 -0.128 0.000 1.195 90 Y HN -0.092 nan 8.280 nan 0.000 0.497 91 K N 2.049 122.138 120.400 -0.519 0.000 2.116 91 K HA 0.046 4.334 4.320 -0.052 0.000 0.203 91 K C 0.739 177.055 176.600 -0.475 0.000 1.052 91 K CA 0.822 56.864 56.287 -0.408 0.000 0.952 91 K CB 0.000 32.322 32.500 -0.298 0.000 0.729 91 K HN 0.468 nan 8.250 nan 0.000 0.446 92 S N 1.028 116.230 115.700 -0.830 0.000 2.632 92 S HA 0.115 4.554 4.470 -0.052 0.000 0.267 92 S C 0.111 174.579 174.600 -0.221 0.000 1.193 92 S CA -0.727 57.200 58.200 -0.455 0.000 1.003 92 S CB 0.659 63.654 63.200 -0.341 0.000 1.073 92 S HN 0.069 nan 8.310 nan 0.000 0.553 93 K N 0.733 121.073 120.400 -0.100 0.000 2.350 93 K HA 0.261 4.550 4.320 -0.052 0.000 0.279 93 K C -0.961 175.560 176.600 -0.131 0.000 1.027 93 K CA 0.122 56.306 56.287 -0.171 0.000 0.969 93 K CB 0.074 32.394 32.500 -0.299 0.000 0.954 93 K HN 0.365 nan 8.250 nan 0.000 0.474 94 I N 4.500 124.930 120.570 -0.232 0.000 2.392 94 I HA 0.165 4.303 4.170 -0.052 0.000 0.295 94 I C -0.846 175.031 176.117 -0.401 0.000 0.985 94 I CA -0.889 60.320 61.300 -0.151 0.000 1.221 94 I CB 1.004 38.952 38.000 -0.087 0.000 1.366 94 I HN 0.532 nan 8.210 nan 0.000 0.467 95 Y N 5.473 125.769 120.300 -0.007 0.000 2.385 95 Y HA 0.267 4.785 4.550 -0.053 0.000 0.341 95 Y C -0.477 175.464 175.900 0.069 0.000 0.965 95 Y CA -0.545 57.549 58.100 -0.010 0.000 1.180 95 Y CB 0.599 39.025 38.460 -0.057 0.000 1.139 95 Y HN 0.379 nan 8.280 nan 0.000 0.502 96 Y N 4.696 125.007 120.300 0.019 0.000 2.404 96 Y HA 0.395 4.912 4.550 -0.054 0.000 0.344 96 Y C -0.525 175.498 175.900 0.205 0.000 0.970 96 Y CA -1.113 57.042 58.100 0.091 0.000 1.180 96 Y CB 0.445 38.921 38.460 0.027 0.000 1.138 96 Y HN 0.514 nan 8.280 nan 0.000 0.510 97 L N 7.779 128.933 121.223 -0.116 0.000 2.363 97 L HA 0.115 4.423 4.340 -0.052 0.000 0.286 97 L C -0.589 176.290 176.870 0.015 0.000 1.106 97 L CA -0.184 54.675 54.840 0.033 0.000 0.859 97 L CB -0.178 41.925 42.059 0.074 0.000 1.223 97 L HN 0.572 nan 8.230 nan 0.000 0.446 98 F N 3.615 123.612 119.950 0.079 0.000 2.377 98 F HA 0.197 4.693 4.527 -0.052 0.000 0.360 98 F C 1.233 177.195 175.800 0.270 0.000 1.147 98 F CA -0.601 57.540 58.000 0.236 0.000 1.170 98 F CB 0.711 39.961 39.000 0.418 0.000 1.339 98 F HN 0.483 nan 8.300 nan 0.000 0.552 99 T N -0.338 114.223 114.554 0.011 0.000 3.010 99 T HA 0.171 4.489 4.350 -0.052 0.000 0.257 99 T C -0.065 174.676 174.700 0.068 0.000 1.020 99 T CA -0.151 61.992 62.100 0.072 0.000 0.938 99 T CB 0.005 68.950 68.868 0.128 0.000 1.049 99 T HN 0.384 nan 8.240 nan 0.000 0.522 100 D N 0.171 120.476 120.400 -0.160 0.000 2.593 100 D HA 0.386 4.994 4.640 -0.052 0.000 0.251 100 D C 0.801 176.897 176.300 -0.340 0.000 1.140 100 D CA -0.831 53.109 54.000 -0.099 0.000 0.855 100 D CB 1.709 42.548 40.800 0.065 0.000 1.267 100 D HN -0.103 nan 8.370 nan 0.000 0.532 101 I N 3.445 123.864 120.570 -0.252 0.000 2.236 101 I HA -0.258 3.880 4.170 -0.052 0.000 0.249 101 I C 1.873 178.093 176.117 0.172 0.000 1.102 101 I CA 1.499 62.735 61.300 -0.107 0.000 1.365 101 I CB 0.027 38.058 38.000 0.051 0.000 1.051 101 I HN 0.458 nan 8.210 nan 0.000 0.420 102 R N 0.076 120.661 120.500 0.142 0.000 2.568 102 R HA 0.276 4.585 4.340 -0.052 0.000 0.288 102 R C -0.086 176.344 176.300 0.217 0.000 1.077 102 R CA 0.093 56.297 56.100 0.174 0.000 1.102 102 R CB -0.291 30.071 30.300 0.103 0.000 1.278 102 R HN 0.268 nan 8.270 nan 0.000 0.560 103 L N 1.894 123.314 121.223 0.329 0.000 3.059 103 L HA 0.354 4.663 4.340 -0.052 0.000 0.298 103 L C -2.308 174.955 176.870 0.655 0.000 1.304 103 L CA -1.795 53.273 54.840 0.380 0.000 0.855 103 L CB 0.927 43.165 42.059 0.298 0.000 1.266 103 L HN 0.001 nan 8.230 nan 0.000 0.572 104 P HA -0.039 nan 4.420 nan 0.000 0.272 104 P C -0.179 177.168 177.300 0.078 0.000 1.230 104 P CA -0.223 63.050 63.100 0.289 0.000 0.788 104 P CB 0.890 32.395 31.700 -0.325 0.000 0.949 105 F N 1.490 121.224 119.950 -0.360 0.000 2.545 105 F HA 0.348 4.844 4.527 -0.052 0.000 0.348 105 F C 0.407 176.019 175.800 -0.313 0.000 1.163 105 F CA 1.047 58.666 58.000 -0.635 0.000 1.331 105 F CB 0.421 38.809 39.000 -1.020 0.000 1.138 105 F HN 0.413 nan 8.300 nan 0.000 0.602 106 S N 2.878 117.715 115.700 -1.438 0.000 2.580 106 S HA 0.242 4.681 4.470 -0.052 0.000 0.281 106 S C -1.560 172.503 174.600 -0.895 0.000 1.129 106 S CA -0.860 56.756 58.200 -0.973 0.000 0.862 106 S CB 1.071 64.011 63.200 -0.433 0.000 1.090 106 S HN 0.755 nan 8.310 nan 0.000 0.451 107 Q N 1.571 121.061 119.800 -0.516 0.000 2.337 107 Q HA 0.337 4.645 4.340 -0.052 0.000 0.270 107 Q C 1.223 177.167 176.000 -0.093 0.000 1.002 107 Q CA 0.838 56.511 55.803 -0.216 0.000 0.888 107 Q CB 1.092 29.803 28.738 -0.044 0.000 1.222 107 Q HN 0.750 nan 8.270 nan 0.000 0.400 108 S N 3.334 119.047 115.700 0.022 0.000 2.503 108 S HA -0.055 4.384 4.470 -0.052 0.000 0.217 108 S C 1.343 176.041 174.600 0.165 0.000 0.999 108 S CA -0.281 57.979 58.200 0.100 0.000 0.914 108 S CB -0.329 62.977 63.200 0.176 0.000 0.782 108 S HN 0.832 nan 8.310 nan 0.000 0.520 109 W N 3.258 124.562 121.300 0.007 0.000 2.338 109 W HA -0.056 4.574 4.660 -0.050 0.000 0.304 109 W C -1.781 174.719 176.519 -0.032 0.000 1.212 109 W CA 1.520 58.858 57.345 -0.012 0.000 1.264 109 W CB -1.359 28.096 29.460 -0.009 0.000 1.142 109 W HN 0.312 nan 8.180 nan 0.000 0.512 110 P HA -0.172 nan 4.420 nan 0.000 0.216 110 P C 0.737 177.882 177.300 -0.258 0.000 1.150 110 P CA 2.346 65.332 63.100 -0.190 0.000 0.837 110 P CB -0.408 31.260 31.700 -0.053 0.000 0.786 111 N N -1.528 117.079 118.700 -0.154 0.000 2.515 111 N HA -0.014 4.694 4.740 -0.052 0.000 0.185 111 N C 1.055 176.427 175.510 -0.229 0.000 1.109 111 N CA 0.069 53.069 53.050 -0.082 0.000 0.903 111 N CB 0.082 38.642 38.487 0.121 0.000 0.969 111 N HN 0.033 nan 8.380 nan 0.000 0.450 112 V N 1.682 121.307 119.914 -0.481 0.000 2.690 112 V HA -0.113 3.976 4.120 -0.052 0.000 0.240 112 V C 2.167 177.661 176.094 -1.000 0.000 1.078 112 V CA 0.758 62.556 62.300 -0.837 0.000 1.102 112 V CB -0.189 31.224 31.823 -0.683 0.000 0.800 112 V HN 0.268 nan 8.190 nan 0.000 0.479 113 K N 1.272 120.931 120.400 -1.235 0.000 2.144 113 K HA -0.271 4.018 4.320 -0.052 0.000 0.209 113 K C 1.383 177.641 176.600 -0.571 0.000 1.047 113 K CA 2.379 58.040 56.287 -1.042 0.000 0.927 113 K CB -0.536 31.377 32.500 -0.977 0.000 0.716 113 K HN 0.449 nan 8.250 nan 0.000 0.454 114 N N 0.363 118.764 118.700 -0.499 0.000 2.412 114 N HA 0.019 4.727 4.740 -0.052 0.000 0.184 114 N C 0.099 175.374 175.510 -0.391 0.000 1.101 114 N CA 0.215 53.057 53.050 -0.347 0.000 0.881 114 N CB 0.098 38.435 38.487 -0.250 0.000 0.969 114 N HN 0.148 nan 8.380 nan 0.000 0.459 115 R N 1.456 121.586 120.500 -0.617 0.000 2.679 115 R HA 0.127 4.436 4.340 -0.052 0.000 0.269 115 R C -1.192 174.718 176.300 -0.650 0.000 1.076 115 R CA -1.213 54.425 56.100 -0.771 0.000 1.160 115 R CB -0.245 29.128 30.300 -1.545 0.000 1.054 115 R HN 0.049 nan 8.270 nan 0.000 0.507 116 P HA -0.057 nan 4.420 nan 0.000 0.225 116 P C 0.602 177.854 177.300 -0.080 0.000 1.156 116 P CA 1.075 64.073 63.100 -0.170 0.000 0.787 116 P CB 0.091 31.783 31.700 -0.012 0.000 0.802 117 W N -1.213 120.010 121.300 -0.128 0.000 3.400 117 W HA 0.608 5.235 4.660 -0.056 0.000 0.347 117 W C 0.984 177.264 176.519 -0.399 0.000 1.218 117 W CA -0.020 57.120 57.345 -0.342 0.000 1.837 117 W CB -1.296 28.007 29.460 -0.262 0.000 1.067 117 W HN -0.119 nan 8.180 nan 0.000 0.701 118 A N 1.809 124.371 122.820 -0.430 0.000 2.024 118 A HA -0.263 4.025 4.320 -0.052 0.000 0.220 118 A C 1.771 179.353 177.584 -0.004 0.000 1.164 118 A CA 1.717 53.575 52.037 -0.299 0.000 0.643 118 A CB -1.356 17.419 19.000 -0.375 0.000 0.806 118 A HN 0.549 nan 8.150 nan 0.000 0.451 119 Y N -1.352 118.995 120.300 0.079 0.000 2.483 119 Y HA 0.068 4.586 4.550 -0.052 0.000 0.291 119 Y C 1.456 177.419 175.900 0.105 0.000 1.143 119 Y CA 0.833 58.989 58.100 0.093 0.000 1.289 119 Y CB -0.716 37.778 38.460 0.057 0.000 0.983 119 Y HN 0.149 nan 8.280 nan 0.000 0.556 120 L N -0.854 120.230 121.223 -0.231 0.000 2.478 120 L HA 0.028 4.337 4.340 -0.052 0.000 0.223 120 L C -0.456 176.170 176.870 -0.407 0.000 1.140 120 L CA 0.366 55.055 54.840 -0.250 0.000 0.842 120 L CB -0.272 41.589 42.059 -0.330 0.000 0.953 120 L HN 0.209 nan 8.230 nan 0.000 0.452 121 Y N -1.376 118.998 120.300 0.124 0.000 2.576 121 Y HA 0.432 4.951 4.550 -0.052 0.000 0.346 121 Y C 0.472 176.531 175.900 0.265 0.000 1.018 121 Y CA -1.404 56.816 58.100 0.199 0.000 1.050 121 Y CB 1.697 40.321 38.460 0.274 0.000 1.280 121 Y HN -0.223 nan 8.280 nan 0.000 0.474 122 T N -3.128 111.606 114.554 0.299 0.000 2.932 122 T HA 0.319 4.638 4.350 -0.052 0.000 0.289 122 T C 0.669 175.154 174.700 -0.359 0.000 1.039 122 T CA -0.755 61.375 62.100 0.051 0.000 1.024 122 T CB 1.993 70.854 68.868 -0.012 0.000 1.090 122 T HN 0.829 nan 8.240 nan 0.000 0.496 123 E N 0.490 120.114 120.200 -0.959 0.000 2.051 123 E HA -0.230 4.088 4.350 -0.052 0.000 0.192 123 E C 1.803 178.014 176.600 -0.648 0.000 0.991 123 E CA 1.511 56.985 56.400 -1.543 0.000 0.799 123 E CB -0.059 28.863 29.700 -1.296 0.000 0.748 123 E HN 0.889 nan 8.360 nan 0.000 0.449 124 E N 0.259 120.238 120.200 -0.369 0.000 2.209 124 E HA -0.253 4.065 4.350 -0.052 0.000 0.196 124 E C 1.907 178.444 176.600 -0.104 0.000 0.993 124 E CA 1.221 57.507 56.400 -0.189 0.000 0.819 124 E CB 0.025 29.650 29.700 -0.125 0.000 0.745 124 E HN 0.301 nan 8.360 nan 0.000 0.477 125 E N -0.355 119.800 120.200 -0.074 0.000 2.158 125 E HA -0.089 4.229 4.350 -0.052 0.000 0.191 125 E C 1.693 178.342 176.600 0.081 0.000 0.982 125 E CA 0.564 56.985 56.400 0.035 0.000 0.823 125 E CB 0.231 29.994 29.700 0.105 0.000 0.766 125 E HN 0.313 nan 8.360 nan 0.000 0.468 126 L N 0.493 121.754 121.223 0.064 0.000 2.701 126 L HA 0.185 4.494 4.340 -0.052 0.000 0.238 126 L C 0.283 177.211 176.870 0.097 0.000 1.106 126 L CA -0.437 54.483 54.840 0.134 0.000 0.898 126 L CB 0.603 42.823 42.059 0.268 0.000 1.188 126 L HN 0.110 nan 8.230 nan 0.000 0.508 127 L N 2.096 123.311 121.223 -0.013 0.000 2.433 127 L HA 0.212 4.520 4.340 -0.052 0.000 0.284 127 L C 0.054 176.951 176.870 0.045 0.000 1.120 127 L CA 0.259 55.094 54.840 -0.008 0.000 0.879 127 L CB -0.094 41.892 42.059 -0.122 0.000 1.232 127 L HN -0.022 nan 8.230 nan 0.000 0.454 128 I N 6.222 126.864 120.570 0.119 0.000 2.436 128 I HA 0.041 4.180 4.170 -0.052 0.000 0.289 128 I C 1.046 177.230 176.117 0.112 0.000 1.083 128 I CA 0.235 61.626 61.300 0.151 0.000 1.372 128 I CB 0.278 38.458 38.000 0.300 0.000 1.408 128 I HN 0.678 nan 8.210 nan 0.000 0.516 129 K N 2.869 123.301 120.400 0.053 0.000 2.335 129 K HA 0.146 4.435 4.320 -0.052 0.000 0.195 129 K C 0.774 177.368 176.600 -0.010 0.000 1.058 129 K CA 0.015 56.314 56.287 0.019 0.000 0.988 129 K CB 0.324 32.821 32.500 -0.006 0.000 0.880 129 K HN 0.524 nan 8.250 nan 0.000 0.513 130 S N 3.234 118.920 115.700 -0.023 0.000 2.550 130 S HA -0.002 4.437 4.470 -0.052 0.000 0.285 130 S C -2.267 172.275 174.600 -0.096 0.000 1.326 130 S CA -0.653 57.508 58.200 -0.065 0.000 1.037 130 S CB 0.114 63.283 63.200 -0.052 0.000 0.838 130 S HN 0.129 nan 8.310 nan 0.000 0.519 131 P HA 0.248 nan 4.420 nan 0.000 0.271 131 P C -0.933 176.228 177.300 -0.232 0.000 1.218 131 P CA -0.203 62.804 63.100 -0.154 0.000 0.780 131 P CB 0.351 31.963 31.700 -0.147 0.000 0.901 132 I N 2.218 122.625 120.570 -0.271 0.000 2.404 132 I HA 0.327 4.465 4.170 -0.052 0.000 0.293 132 I C 0.515 176.396 176.117 -0.393 0.000 0.992 132 I CA -1.126 59.952 61.300 -0.370 0.000 1.149 132 I CB 1.386 39.109 38.000 -0.462 0.000 1.315 132 I HN 0.340 nan 8.210 nan 0.000 0.446 133 K N 6.195 126.345 120.400 -0.417 0.000 2.316 133 K HA 0.473 4.762 4.320 -0.052 0.000 0.267 133 K C -1.407 175.044 176.600 -0.248 0.000 1.025 133 K CA -0.375 55.686 56.287 -0.376 0.000 0.896 133 K CB 1.128 33.368 32.500 -0.434 0.000 1.124 133 K HN 0.357 nan 8.250 nan 0.000 0.451 134 V N 6.892 126.613 119.914 -0.322 0.000 2.368 134 V HA 0.334 4.422 4.120 -0.052 0.000 0.266 134 V C 0.107 176.235 176.094 0.057 0.000 1.045 134 V CA -0.551 61.674 62.300 -0.126 0.000 0.899 134 V CB 0.591 32.191 31.823 -0.372 0.000 1.006 134 V HN 0.725 nan 8.190 nan 0.000 0.470 135 I N 4.632 125.306 120.570 0.173 0.000 2.291 135 I HA 0.257 4.395 4.170 -0.052 0.000 0.290 135 I C 0.519 176.821 176.117 0.309 0.000 1.050 135 I CA 0.351 61.776 61.300 0.209 0.000 1.245 135 I CB 1.175 39.284 38.000 0.181 0.000 1.405 135 I HN 0.575 nan 8.210 nan 0.000 0.478 136 S N 4.982 120.884 115.700 0.336 0.000 2.489 136 S HA 0.177 4.616 4.470 -0.052 0.000 0.291 136 S C 0.679 175.393 174.600 0.191 0.000 1.151 136 S CA -0.690 57.748 58.200 0.396 0.000 1.082 136 S CB 1.230 64.726 63.200 0.493 0.000 1.019 136 S HN 0.724 nan 8.310 nan 0.000 0.492 137 Q N 3.313 123.056 119.800 -0.094 0.000 2.322 137 Q HA 0.251 4.559 4.340 -0.052 0.000 0.203 137 Q C 0.545 176.225 176.000 -0.533 0.000 0.923 137 Q CA -0.231 55.419 55.803 -0.256 0.000 0.949 137 Q CB -0.141 28.408 28.738 -0.314 0.000 1.039 137 Q HN 0.592 nan 8.270 nan 0.000 0.496 138 G N 1.054 109.536 108.800 -0.531 0.000 2.319 138 G HA2 0.266 4.194 3.960 -0.052 0.000 0.308 138 G HA3 0.266 4.194 3.960 -0.052 0.000 0.308 138 G C 0.586 175.432 174.900 -0.090 0.000 1.117 138 G CA -0.664 44.216 45.100 -0.367 0.000 0.903 138 G HN 0.212 nan 8.290 nan 0.000 0.436 139 I N 1.708 122.081 120.570 -0.328 0.000 2.145 139 I HA -0.159 3.980 4.170 -0.052 0.000 0.244 139 I C 0.628 176.569 176.117 -0.294 0.000 1.075 139 I CA 1.248 62.151 61.300 -0.660 0.000 1.332 139 I CB -0.166 37.555 38.000 -0.466 0.000 1.033 139 I HN 0.402 nan 8.210 nan 0.000 0.410 140 N N 2.273 120.911 118.700 -0.103 0.000 2.602 140 N HA 0.148 4.856 4.740 -0.052 0.000 0.238 140 N C 1.070 176.603 175.510 0.040 0.000 1.084 140 N CA -0.108 52.925 53.050 -0.027 0.000 0.952 140 N CB 1.149 39.632 38.487 -0.008 0.000 1.244 140 N HN 0.262 nan 8.380 nan 0.000 0.512 141 L N 0.407 121.652 121.223 0.038 0.000 2.450 141 L HA -0.190 4.118 4.340 -0.052 0.000 0.225 141 L C 0.766 177.598 176.870 -0.064 0.000 1.145 141 L CA 1.038 55.906 54.840 0.046 0.000 0.801 141 L CB -0.285 41.804 42.059 0.050 0.000 0.924 141 L HN 0.237 nan 8.230 nan 0.000 0.447 142 D N -0.185 120.186 120.400 -0.048 0.000 2.378 142 D HA -0.114 4.495 4.640 -0.052 0.000 0.222 142 D C 2.003 178.291 176.300 -0.020 0.000 0.980 142 D CA 0.664 54.616 54.000 -0.080 0.000 0.907 142 D CB 0.152 40.924 40.800 -0.047 0.000 0.899 142 D HN 0.240 nan 8.370 nan 0.000 0.527 143 I N 0.315 120.935 120.570 0.084 0.000 2.585 143 I HA 0.007 4.145 4.170 -0.052 0.000 0.254 143 I C 2.302 178.536 176.117 0.195 0.000 1.129 143 I CA 0.465 61.866 61.300 0.168 0.000 1.455 143 I CB -1.090 37.075 38.000 0.274 0.000 1.111 143 I HN -0.060 nan 8.210 nan 0.000 0.433 144 A N 2.191 125.116 122.820 0.176 0.000 1.873 144 A HA -0.187 4.101 4.320 -0.052 0.000 0.215 144 A C 2.196 179.708 177.584 -0.119 0.000 1.186 144 A CA 1.555 53.591 52.037 -0.001 0.000 0.616 144 A CB -0.535 18.493 19.000 0.047 0.000 0.823 144 A HN 0.498 nan 8.150 nan 0.000 0.442 145 K N -0.229 119.829 120.400 -0.570 0.000 2.442 145 K HA 0.157 4.446 4.320 -0.052 0.000 0.198 145 K C 1.754 178.244 176.600 -0.183 0.000 1.042 145 K CA 1.074 56.862 56.287 -0.832 0.000 0.958 145 K CB -0.280 31.488 32.500 -1.219 0.000 0.766 145 K HN 0.316 nan 8.250 nan 0.000 0.474 146 A N 1.869 124.650 122.820 -0.064 0.000 1.903 146 A HA 0.218 4.507 4.320 -0.052 0.000 0.213 146 A C 2.426 180.051 177.584 0.069 0.000 1.185 146 A CA 0.966 53.011 52.037 0.014 0.000 0.628 146 A CB -0.427 18.589 19.000 0.026 0.000 0.830 146 A HN 0.372 nan 8.150 nan 0.000 0.446 147 A N -0.840 122.051 122.820 0.118 0.000 2.067 147 A HA -0.061 4.227 4.320 -0.052 0.000 0.219 147 A C 1.415 178.979 177.584 -0.034 0.000 1.158 147 A CA 1.446 53.525 52.037 0.070 0.000 0.661 147 A CB -0.648 18.417 19.000 0.109 0.000 0.801 147 A HN 0.615 nan 8.150 nan 0.000 0.452 148 H N -0.958 118.140 119.070 0.047 0.000 2.524 148 H HA 0.240 4.765 4.556 -0.052 0.000 0.299 148 H C 1.445 176.844 175.328 0.118 0.000 1.074 148 H CA -0.147 55.965 56.048 0.108 0.000 1.115 148 H CB 0.473 30.378 29.762 0.239 0.000 1.522 148 H HN 0.181 nan 8.280 nan 0.000 0.543 149 K N 0.977 121.464 120.400 0.146 0.000 2.103 149 K HA -0.084 4.204 4.320 -0.052 0.000 0.204 149 K C 1.786 178.434 176.600 0.079 0.000 1.052 149 K CA 0.891 57.241 56.287 0.105 0.000 0.945 149 K CB 0.120 32.656 32.500 0.059 0.000 0.722 149 K HN 0.535 nan 8.250 nan 0.000 0.443 150 K N 0.551 120.979 120.400 0.047 0.000 2.365 150 K HA -0.007 4.281 4.320 -0.052 0.000 0.199 150 K C 0.950 177.569 176.600 0.032 0.000 1.045 150 K CA 0.378 56.681 56.287 0.025 0.000 0.962 150 K CB -0.107 32.391 32.500 -0.004 0.000 0.759 150 K HN -0.121 nan 8.250 nan 0.000 0.469 151 V N 2.557 122.505 119.914 0.058 0.000 2.407 151 V HA 0.041 4.130 4.120 -0.052 0.000 0.278 151 V C 0.222 176.377 176.094 0.101 0.000 1.037 151 V CA -0.478 61.868 62.300 0.078 0.000 0.900 151 V CB 1.459 33.351 31.823 0.116 0.000 0.983 151 V HN 0.185 nan 8.190 nan 0.000 0.459 152 D N 4.143 124.589 120.400 0.078 0.000 2.113 152 D HA -0.153 4.455 4.640 -0.052 0.000 0.206 152 D C 1.688 178.015 176.300 0.046 0.000 0.979 152 D CA 1.958 55.993 54.000 0.060 0.000 0.862 152 D CB -0.139 40.686 40.800 0.041 0.000 1.013 152 D HN 0.933 nan 8.370 nan 0.000 0.455 153 N N 0.984 119.709 118.700 0.042 0.000 2.484 153 N HA -0.139 4.569 4.740 -0.052 0.000 0.193 153 N C 0.374 175.850 175.510 -0.056 0.000 1.033 153 N CA 0.114 53.163 53.050 -0.001 0.000 0.906 153 N CB -0.150 38.342 38.487 0.007 0.000 0.947 153 N HN -0.048 nan 8.380 nan 0.000 0.448 154 V N 2.523 122.412 119.914 -0.040 0.000 2.390 154 V HA 0.010 4.099 4.120 -0.052 0.000 0.260 154 V C 1.361 177.345 176.094 -0.183 0.000 1.043 154 V CA 0.037 62.238 62.300 -0.165 0.000 1.047 154 V CB 0.121 31.861 31.823 -0.138 0.000 1.066 154 V HN 0.381 nan 8.190 nan 0.000 0.481 155 I N 1.033 121.470 120.570 -0.222 0.000 3.968 155 I HA 0.474 4.613 4.170 -0.052 0.000 0.328 155 I C 0.505 176.508 176.117 -0.190 0.000 1.290 155 I CA 0.244 61.451 61.300 -0.155 0.000 1.163 155 I CB 0.358 38.288 38.000 -0.117 0.000 1.024 155 I HN 0.477 nan 8.210 nan 0.000 0.413 156 E N 0.600 120.577 120.200 -0.372 0.000 2.356 156 E HA 0.585 4.904 4.350 -0.052 0.000 0.275 156 E C -1.778 174.457 176.600 -0.609 0.000 0.904 156 E CA -0.647 55.559 56.400 -0.323 0.000 0.757 156 E CB 2.610 32.188 29.700 -0.203 0.000 1.232 156 E HN 0.025 nan 8.360 nan 0.000 0.442 157 F N 1.207 121.137 119.950 -0.033 0.000 2.562 157 F HA 0.354 4.849 4.527 -0.053 0.000 0.319 157 F C -0.325 175.493 175.800 0.031 0.000 1.154 157 F CA -0.545 57.444 58.000 -0.017 0.000 0.931 157 F CB 2.128 41.115 39.000 -0.021 0.000 1.198 157 F HN 0.325 nan 8.300 nan 0.000 0.444 158 E N 2.676 123.008 120.200 0.221 0.000 2.308 158 E HA 0.292 4.610 4.350 -0.052 0.000 0.275 158 E C -1.831 174.919 176.600 0.250 0.000 0.890 158 E CA -0.880 55.636 56.400 0.194 0.000 0.754 158 E CB 2.008 31.766 29.700 0.097 0.000 1.207 158 E HN 0.541 nan 8.360 nan 0.000 0.426 159 Y N 4.770 125.162 120.300 0.153 0.000 2.304 159 Y HA 0.552 5.071 4.550 -0.053 0.000 0.327 159 Y C -1.570 174.485 175.900 0.258 0.000 1.209 159 Y CA -0.540 57.654 58.100 0.157 0.000 1.299 159 Y CB 0.738 39.258 38.460 0.100 0.000 1.249 159 Y HN 0.506 nan 8.280 nan 0.000 0.519 160 F N 7.696 127.101 119.950 -0.909 0.000 2.688 160 F HA 0.319 4.815 4.527 -0.053 0.000 0.332 160 F C -2.845 172.661 175.800 -0.490 0.000 1.131 160 F CA -2.202 55.323 58.000 -0.791 0.000 1.113 160 F CB 1.514 40.342 39.000 -0.287 0.000 1.359 160 F HN 0.415 nan 8.300 nan 0.000 0.551 161 P HA 0.147 nan 4.420 nan 0.000 0.252 161 P C 1.220 178.348 177.300 -0.287 0.000 1.694 161 P CA 0.431 63.303 63.100 -0.380 0.000 1.163 161 P CB -0.104 31.530 31.700 -0.110 0.000 1.934 162 I N 1.694 122.206 120.570 -0.098 0.000 2.118 162 I HA -0.261 3.878 4.170 -0.052 0.000 0.241 162 I C 1.954 178.281 176.117 0.350 0.000 1.070 162 I CA 1.646 63.096 61.300 0.249 0.000 1.327 162 I CB -0.600 37.587 38.000 0.312 0.000 1.034 162 I HN 0.229 nan 8.210 nan 0.000 0.405 163 E N 0.735 121.016 120.200 0.136 0.000 2.520 163 E HA -0.184 4.135 4.350 -0.052 0.000 0.201 163 E C 1.536 177.918 176.600 -0.362 0.000 1.122 163 E CA 0.179 56.472 56.400 -0.178 0.000 0.896 163 E CB -0.197 29.460 29.700 -0.072 0.000 0.891 163 E HN 0.606 nan 8.360 nan 0.000 0.533 164 Q N -0.136 119.501 119.800 -0.273 0.000 2.444 164 Q HA -0.096 4.213 4.340 -0.052 0.000 0.206 164 Q C 1.289 176.700 176.000 -0.982 0.000 0.948 164 Q CA 0.266 55.549 55.803 -0.867 0.000 0.946 164 Q CB -0.014 28.194 28.738 -0.882 0.000 1.027 164 Q HN 0.562 nan 8.270 nan 0.000 0.513 165 Y N -0.769 119.288 120.300 -0.404 0.000 2.483 165 Y HA -0.121 4.397 4.550 -0.053 0.000 0.291 165 Y C 1.818 177.527 175.900 -0.318 0.000 1.143 165 Y CA 0.773 58.700 58.100 -0.288 0.000 1.289 165 Y CB -0.347 38.170 38.460 0.095 0.000 0.983 165 Y HN -0.152 nan 8.280 nan 0.000 0.556 166 K N 1.872 121.944 120.400 -0.547 0.000 2.057 166 K HA -0.069 4.219 4.320 -0.052 0.000 0.206 166 K C 1.899 178.220 176.600 -0.465 0.000 1.050 166 K CA 1.814 57.894 56.287 -0.346 0.000 0.935 166 K CB -0.470 31.800 32.500 -0.383 0.000 0.715 166 K HN 0.696 nan 8.250 nan 0.000 0.439 167 I N -2.611 117.351 120.570 -1.014 0.000 3.226 167 I HA 0.008 4.146 4.170 -0.052 0.000 0.277 167 I C 0.842 176.192 176.117 -1.278 0.000 1.243 167 I CA 0.781 61.108 61.300 -1.622 0.000 1.459 167 I CB -0.177 36.793 38.000 -1.717 0.000 1.093 167 I HN 0.079 nan 8.210 nan 0.000 0.453 168 H N 0.801 119.438 119.070 -0.722 0.000 2.551 168 H HA 0.366 4.891 4.556 -0.052 0.000 0.271 168 H C 0.747 175.956 175.328 -0.198 0.000 0.984 168 H CA -0.151 55.601 56.048 -0.494 0.000 1.164 168 H CB 0.104 29.466 29.762 -0.666 0.000 1.437 168 H HN 0.270 nan 8.280 nan 0.000 0.550 169 M N 0.782 120.364 119.600 -0.029 0.000 2.248 169 M HA -0.019 4.429 4.480 -0.052 0.000 0.337 169 M C 1.248 177.609 176.300 0.102 0.000 1.121 169 M CA 0.306 55.666 55.300 0.100 0.000 1.155 169 M CB 0.123 32.840 32.600 0.195 0.000 1.514 169 M HN 0.214 nan 8.290 nan 0.000 0.452 170 N N 0.938 119.688 118.700 0.083 0.000 2.396 170 N HA -0.155 4.553 4.740 -0.052 0.000 0.180 170 N C 0.735 176.289 175.510 0.072 0.000 1.028 170 N CA 0.896 53.986 53.050 0.067 0.000 0.893 170 N CB 0.144 38.656 38.487 0.043 0.000 0.967 170 N HN 0.633 nan 8.380 nan 0.000 0.440 171 D N 0.210 120.658 120.400 0.080 0.000 2.349 171 D HA -0.100 4.508 4.640 -0.052 0.000 0.214 171 D C 0.317 176.646 176.300 0.049 0.000 1.063 171 D CA -0.421 53.607 54.000 0.047 0.000 0.847 171 D CB -0.412 40.401 40.800 0.022 0.000 0.933 171 D HN 0.108 nan 8.370 nan 0.000 0.513 172 F N 2.816 122.746 119.950 -0.033 0.000 2.595 172 F HA 0.175 4.670 4.527 -0.053 0.000 0.359 172 F C 0.168 175.923 175.800 -0.075 0.000 1.147 172 F CA 0.262 58.227 58.000 -0.058 0.000 1.341 172 F CB 0.551 39.492 39.000 -0.098 0.000 1.104 172 F HN 0.085 nan 8.300 nan 0.000 0.603 173 Q N 5.185 124.171 119.800 -1.356 0.000 2.527 173 Q HA 0.410 4.719 4.340 -0.052 0.000 0.280 173 Q C -2.039 173.260 176.000 -1.170 0.000 0.977 173 Q CA -1.106 54.117 55.803 -0.968 0.000 0.837 173 Q CB 1.281 29.768 28.738 -0.418 0.000 1.454 173 Q HN 0.783 nan 8.270 nan 0.000 0.387 174 L N 1.911 122.722 121.223 -0.687 0.000 2.461 174 L HA 0.256 4.565 4.340 -0.052 0.000 0.272 174 L C 0.187 176.846 176.870 -0.352 0.000 1.197 174 L CA -0.173 54.376 54.840 -0.486 0.000 0.836 174 L CB 1.176 42.980 42.059 -0.424 0.000 1.105 174 L HN 0.719 nan 8.230 nan 0.000 0.477 175 S N 1.467 117.014 115.700 -0.255 0.000 2.572 175 S HA 0.191 4.630 4.470 -0.052 0.000 0.279 175 S C -0.051 174.497 174.600 -0.087 0.000 1.341 175 S CA -0.555 57.560 58.200 -0.140 0.000 1.043 175 S CB 0.987 64.150 63.200 -0.062 0.000 0.887 175 S HN 0.327 nan 8.310 nan 0.000 0.516 176 K N 1.846 122.208 120.400 -0.064 0.000 2.106 176 K HA 0.496 4.784 4.320 -0.052 0.000 0.246 176 K C -2.718 173.879 176.600 -0.005 0.000 0.987 176 K CA -2.121 54.146 56.287 -0.033 0.000 0.904 176 K CB -0.060 32.411 32.500 -0.047 0.000 1.071 176 K HN 0.217 nan 8.250 nan 0.000 0.453 177 P HA -0.031 nan 4.420 nan 0.000 0.264 177 P C -0.823 176.470 177.300 -0.012 0.000 1.183 177 P CA 0.185 63.287 63.100 0.004 0.000 0.763 177 P CB 0.548 32.249 31.700 0.002 0.000 0.807 178 T N 1.629 116.173 114.554 -0.015 0.000 2.912 178 T HA 0.298 4.617 4.350 -0.052 0.000 0.299 178 T C -0.639 174.045 174.700 -0.027 0.000 1.052 178 T CA -1.149 60.936 62.100 -0.025 0.000 0.996 178 T CB 0.785 69.633 68.868 -0.033 0.000 1.070 178 T HN 0.193 nan 8.240 nan 0.000 0.465 179 K N 3.548 123.930 120.400 -0.029 0.000 2.402 179 K HA 0.060 4.348 4.320 -0.052 0.000 0.279 179 K C 0.125 176.706 176.600 -0.032 0.000 1.082 179 K CA -0.192 56.078 56.287 -0.029 0.000 1.080 179 K CB 0.229 32.712 32.500 -0.029 0.000 0.899 179 K HN 0.373 nan 8.250 nan 0.000 0.469 180 K N 2.632 123.014 120.400 -0.030 0.000 2.401 180 K HA 0.005 4.293 4.320 -0.052 0.000 0.278 180 K C 0.870 177.451 176.600 -0.033 0.000 1.018 180 K CA 0.193 56.461 56.287 -0.032 0.000 0.981 180 K CB 1.206 33.688 32.500 -0.030 0.000 0.933 180 K HN 0.777 nan 8.250 nan 0.000 0.477 181 T N -0.599 113.933 114.554 -0.036 0.000 3.192 181 T HA 0.355 4.674 4.350 -0.052 0.000 0.295 181 T C 0.220 174.899 174.700 -0.035 0.000 0.947 181 T CA -0.377 61.703 62.100 -0.034 0.000 0.916 181 T CB -0.090 68.756 68.868 -0.037 0.000 1.169 181 T HN 0.340 nan 8.240 nan 0.000 0.540 182 L N 0.365 121.567 121.223 -0.035 0.000 2.465 182 L HA 0.551 4.860 4.340 -0.052 0.000 0.257 182 L C -0.190 176.661 176.870 -0.031 0.000 0.988 182 L CA -1.078 53.742 54.840 -0.034 0.000 0.827 182 L CB 2.296 44.333 42.059 -0.036 0.000 1.397 182 L HN -0.159 nan 8.230 nan 0.000 0.410 183 D N 0.176 120.557 120.400 -0.031 0.000 2.202 183 D HA 0.120 4.729 4.640 -0.052 0.000 0.214 183 D C 0.125 176.406 176.300 -0.031 0.000 0.967 183 D CA 1.346 55.329 54.000 -0.029 0.000 0.871 183 D CB 0.794 41.579 40.800 -0.026 0.000 1.020 183 D HN 0.100 nan 8.370 nan 0.000 0.474 184 V N 0.887 120.782 119.914 -0.032 0.000 2.925 184 V HA 0.499 4.588 4.120 -0.052 0.000 0.311 184 V C -0.521 175.560 176.094 -0.021 0.000 1.104 184 V CA -0.881 61.400 62.300 -0.031 0.000 0.954 184 V CB 3.178 34.980 31.823 -0.034 0.000 1.022 184 V HN -0.024 nan 8.190 nan 0.000 0.427 185 I N 2.542 123.112 120.570 -0.000 0.000 2.894 185 I HA 0.700 4.838 4.170 -0.052 0.000 0.302 185 I C -2.239 173.916 176.117 0.063 0.000 1.188 185 I CA -0.770 60.562 61.300 0.054 0.000 1.014 185 I CB 2.601 40.663 38.000 0.102 0.000 1.242 185 I HN 0.794 nan 8.210 nan 0.000 0.430 186 Y N 4.785 124.994 120.300 -0.151 0.000 2.442 186 Y HA 0.701 5.218 4.550 -0.055 0.000 0.330 186 Y C -0.906 174.561 175.900 -0.722 0.000 1.100 186 Y CA -0.588 57.262 58.100 -0.417 0.000 1.034 186 Y CB 2.105 40.193 38.460 -0.621 0.000 1.285 186 Y HN 0.539 nan 8.280 nan 0.000 0.440 187 G N 2.347 110.194 108.800 -1.589 0.000 2.609 187 G HA2 0.664 4.593 3.960 -0.052 0.000 0.308 187 G HA3 0.664 4.593 3.960 -0.052 0.000 0.308 187 G C -0.790 173.385 174.900 -1.208 0.000 1.369 187 G CA -0.386 43.477 45.100 -2.062 0.000 0.958 187 G HN 1.254 nan 8.290 nan 0.000 0.499 188 G N 0.206 108.707 108.800 -0.499 0.000 2.320 188 G HA2 0.647 4.576 3.960 -0.052 0.000 0.296 188 G HA3 0.647 4.576 3.960 -0.052 0.000 0.296 188 G C -0.164 174.895 174.900 0.265 0.000 1.306 188 G CA 0.273 45.299 45.100 -0.124 0.000 0.836 188 G HN 1.407 nan 8.290 nan 0.000 0.517 189 S N -1.042 114.800 115.700 0.236 0.000 2.666 189 S HA 0.586 5.024 4.470 -0.052 0.000 0.279 189 S C 0.908 175.728 174.600 0.367 0.000 1.149 189 S CA -0.181 58.177 58.200 0.263 0.000 1.020 189 S CB 1.070 64.364 63.200 0.157 0.000 1.127 189 S HN 1.101 nan 8.310 nan 0.000 0.537 190 F N 1.441 121.436 119.950 0.075 0.000 2.558 190 F HA 0.303 4.821 4.527 -0.015 0.000 0.298 190 F C 1.429 177.219 175.800 -0.015 0.000 1.119 190 F CA 0.112 58.103 58.000 -0.016 0.000 1.451 190 F CB -0.655 38.231 39.000 -0.189 0.000 1.091 190 F HN 0.666 nan 8.300 nan 0.000 0.563 191 R N 0.707 121.187 120.500 -0.032 0.000 3.641 191 R HA -0.228 4.081 4.340 -0.052 0.000 0.286 191 R C 0.556 176.700 176.300 -0.260 0.000 1.153 191 R CA 0.675 56.698 56.100 -0.128 0.000 0.775 191 R CB -2.743 27.469 30.300 -0.148 0.000 1.215 191 R HN 0.529 nan 8.270 nan 0.000 0.474 192 S N -2.924 112.648 115.700 -0.213 0.000 3.477 192 S HA -0.234 4.204 4.470 -0.052 0.000 0.371 192 S C 1.158 175.507 174.600 -0.420 0.000 0.965 192 S CA 1.453 59.548 58.200 -0.174 0.000 1.239 192 S CB -1.851 61.319 63.200 -0.050 0.000 0.918 192 S HN 1.576 nan 8.310 nan 0.000 0.498 193 G N 0.282 108.386 108.800 -1.159 0.000 2.196 193 G HA2 -0.401 3.527 3.960 -0.052 0.000 0.268 193 G HA3 -0.401 3.527 3.960 -0.052 0.000 0.268 193 G C 0.762 175.376 174.900 -0.477 0.000 0.975 193 G CA 0.702 45.247 45.100 -0.926 0.000 0.648 193 G HN 0.725 nan 8.290 nan 0.000 0.538 194 Q N -0.600 118.977 119.800 -0.372 0.000 2.508 194 Q HA 0.043 4.351 4.340 -0.052 0.000 0.214 194 Q C 2.076 177.934 176.000 -0.237 0.000 0.979 194 Q CA 1.328 56.992 55.803 -0.233 0.000 0.911 194 Q CB 0.048 28.677 28.738 -0.183 0.000 0.969 194 Q HN 0.770 nan 8.270 nan 0.000 0.504 195 R N -0.186 120.138 120.500 -0.295 0.000 2.599 195 R HA 0.105 4.413 4.340 -0.052 0.000 0.451 195 R C 0.864 177.034 176.300 -0.216 0.000 0.988 195 R CA -0.002 55.959 56.100 -0.231 0.000 1.085 195 R CB 0.484 30.668 30.300 -0.193 0.000 1.452 195 R HN 0.071 nan 8.270 nan 0.000 0.596 196 E N -0.184 119.856 120.200 -0.268 0.000 2.072 196 E HA -0.163 4.155 4.350 -0.052 0.000 0.191 196 E C 1.405 177.814 176.600 -0.319 0.000 0.985 196 E CA 1.534 57.841 56.400 -0.156 0.000 0.801 196 E CB 0.164 29.833 29.700 -0.052 0.000 0.750 196 E HN 0.259 nan 8.360 nan 0.000 0.452 197 S N 0.127 115.393 115.700 -0.723 0.000 2.359 197 S HA -0.175 4.264 4.470 -0.052 0.000 0.224 197 S C 1.873 176.231 174.600 -0.402 0.000 1.035 197 S CA 1.295 58.926 58.200 -0.948 0.000 1.018 197 S CB -0.102 62.493 63.200 -1.009 0.000 0.876 197 S HN 0.125 nan 8.310 nan 0.000 0.448 198 K N 0.704 120.957 120.400 -0.245 0.000 2.097 198 K HA 0.074 4.362 4.320 -0.052 0.000 0.205 198 K C 2.220 178.798 176.600 -0.036 0.000 1.050 198 K CA 1.222 57.464 56.287 -0.074 0.000 0.938 198 K CB -0.579 31.918 32.500 -0.004 0.000 0.718 198 K HN 0.520 nan 8.250 nan 0.000 0.442 199 M N 0.387 119.940 119.600 -0.077 0.000 2.099 199 M HA -0.137 4.312 4.480 -0.052 0.000 0.262 199 M C 2.289 178.573 176.300 -0.026 0.000 1.067 199 M CA 1.234 56.520 55.300 -0.022 0.000 1.124 199 M CB -0.416 32.334 32.600 0.251 0.000 1.353 199 M HN -0.178 nan 8.290 nan 0.000 0.410 200 V N 0.485 120.269 119.914 -0.217 0.000 2.295 200 V HA -0.259 3.829 4.120 -0.052 0.000 0.246 200 V C 2.271 178.293 176.094 -0.120 0.000 1.049 200 V CA 2.265 64.309 62.300 -0.426 0.000 1.024 200 V CB -0.781 30.831 31.823 -0.351 0.000 0.648 200 V HN 0.466 nan 8.190 nan 0.000 0.447 201 E N 0.497 120.582 120.200 -0.192 0.000 2.033 201 E HA -0.239 4.080 4.350 -0.052 0.000 0.199 201 E C 1.736 178.120 176.600 -0.360 0.000 1.011 201 E CA 2.185 58.382 56.400 -0.337 0.000 0.815 201 E CB -0.324 29.013 29.700 -0.606 0.000 0.755 201 E HN 0.574 nan 8.360 nan 0.000 0.451 202 F N -0.808 119.115 119.950 -0.045 0.000 2.754 202 F HA 0.241 4.736 4.527 -0.054 0.000 0.297 202 F C 1.488 177.257 175.800 -0.051 0.000 1.122 202 F CA 0.353 58.317 58.000 -0.059 0.000 1.400 202 F CB 0.346 39.276 39.000 -0.117 0.000 1.117 202 F HN 0.023 nan 8.300 nan 0.000 0.587 203 L N -2.366 118.948 121.223 0.152 0.000 2.781 203 L HA 0.254 4.563 4.340 -0.052 0.000 0.245 203 L C -0.523 176.385 176.870 0.064 0.000 1.118 203 L CA -0.017 54.873 54.840 0.083 0.000 0.918 203 L CB 0.218 42.290 42.059 0.021 0.000 1.246 203 L HN -0.200 nan 8.230 nan 0.000 0.526 204 F N 0.345 120.226 119.950 -0.115 0.000 2.458 204 F HA 0.331 4.822 4.527 -0.060 0.000 0.330 204 F C 0.824 176.617 175.800 -0.012 0.000 1.082 204 F CA -1.400 56.540 58.000 -0.101 0.000 0.995 204 F CB 0.786 39.701 39.000 -0.142 0.000 1.170 204 F HN -0.016 nan 8.300 nan 0.000 0.478 205 D N 0.335 120.835 120.400 0.166 0.000 2.792 205 D HA -0.196 4.413 4.640 -0.052 0.000 0.231 205 D C 1.390 177.736 176.300 0.075 0.000 1.160 205 D CA 1.356 55.437 54.000 0.135 0.000 0.697 205 D CB -0.912 40.000 40.800 0.187 0.000 1.070 205 D HN 0.756 nan 8.370 nan 0.000 0.426 206 T N -4.343 110.236 114.554 0.041 0.000 3.067 206 T HA 0.300 4.619 4.350 -0.052 0.000 0.257 206 T C 1.808 176.519 174.700 0.018 0.000 1.105 206 T CA 1.243 63.360 62.100 0.028 0.000 1.104 206 T CB 0.729 69.609 68.868 0.020 0.000 0.925 206 T HN 0.557 nan 8.240 nan 0.000 0.498 207 G N 1.167 109.974 108.800 0.011 0.000 2.205 207 G HA2 -0.215 3.713 3.960 -0.052 0.000 0.261 207 G HA3 -0.215 3.713 3.960 -0.052 0.000 0.261 207 G C -0.007 174.891 174.900 -0.004 0.000 0.980 207 G CA 0.350 45.454 45.100 0.008 0.000 0.632 207 G HN 0.632 nan 8.290 nan 0.000 0.533 208 L N -0.243 120.973 121.223 -0.012 0.000 2.448 208 L HA 0.536 4.845 4.340 -0.052 0.000 0.258 208 L C 0.662 177.510 176.870 -0.035 0.000 1.104 208 L CA -1.052 53.776 54.840 -0.019 0.000 0.800 208 L CB 0.706 42.755 42.059 -0.017 0.000 1.241 208 L HN 0.096 nan 8.230 nan 0.000 0.472 209 N N 1.319 119.998 118.700 -0.035 0.000 2.602 209 N HA 0.373 5.082 4.740 -0.052 0.000 0.238 209 N C -1.095 174.382 175.510 -0.055 0.000 1.084 209 N CA -0.019 53.005 53.050 -0.044 0.000 0.952 209 N CB -0.061 38.406 38.487 -0.034 0.000 1.244 209 N HN 0.378 nan 8.380 nan 0.000 0.512 210 I N 0.778 121.300 120.570 -0.081 0.000 2.648 210 I HA 0.407 4.546 4.170 -0.052 0.000 0.304 210 I C 0.105 176.150 176.117 -0.119 0.000 1.009 210 I CA -0.960 60.284 61.300 -0.095 0.000 1.114 210 I CB 2.003 39.931 38.000 -0.120 0.000 1.293 210 I HN 0.404 nan 8.210 nan 0.000 0.449 211 E N 3.830 123.982 120.200 -0.082 0.000 2.272 211 E HA 0.373 4.692 4.350 -0.052 0.000 0.269 211 E C -1.884 174.718 176.600 0.003 0.000 0.877 211 E CA -0.584 55.781 56.400 -0.059 0.000 0.755 211 E CB 2.213 31.921 29.700 0.012 0.000 1.192 211 E HN 0.412 nan 8.360 nan 0.000 0.422 212 F N 6.787 126.561 119.950 -0.294 0.000 2.363 212 F HA 0.341 4.846 4.527 -0.036 0.000 0.366 212 F C -1.227 174.536 175.800 -0.062 0.000 1.083 212 F CA -1.528 56.315 58.000 -0.262 0.000 1.176 212 F CB -0.073 38.468 39.000 -0.765 0.000 1.432 212 F HN 0.387 nan 8.300 nan 0.000 0.482 213 F N 2.337 122.436 119.950 0.248 0.000 2.362 213 F HA 0.927 5.423 4.527 -0.052 0.000 0.311 213 F C 0.532 176.525 175.800 0.322 0.000 1.161 213 F CA -0.386 57.741 58.000 0.211 0.000 1.085 213 F CB 0.010 39.060 39.000 0.083 0.000 1.311 213 F HN 0.751 nan 8.300 nan 0.000 0.524 214 G N 1.067 110.077 108.800 0.350 0.000 2.409 214 G HA2 -0.196 3.733 3.960 -0.052 0.000 0.421 214 G HA3 -0.196 3.733 3.960 -0.052 0.000 0.421 214 G C -0.187 174.844 174.900 0.219 0.000 1.259 214 G CA -0.271 44.956 45.100 0.212 0.000 1.011 214 G HN 0.768 nan 8.290 nan 0.000 0.497 215 N N 0.608 119.414 118.700 0.176 0.000 2.396 215 N HA 0.159 4.867 4.740 -0.052 0.000 0.180 215 N C 1.534 177.103 175.510 0.098 0.000 1.028 215 N CA 1.171 54.298 53.050 0.128 0.000 0.893 215 N CB -0.292 38.257 38.487 0.104 0.000 0.967 215 N HN 1.116 nan 8.380 nan 0.000 0.440 216 A N 1.371 124.272 122.820 0.135 0.000 2.466 216 A HA 0.273 4.562 4.320 -0.052 0.000 0.238 216 A C 0.357 177.877 177.584 -0.107 0.000 1.074 216 A CA 0.249 52.293 52.037 0.011 0.000 0.774 216 A CB 0.334 19.321 19.000 -0.021 0.000 1.015 216 A HN 0.211 nan 8.150 nan 0.000 0.498 217 R N 0.492 120.770 120.500 -0.370 0.000 2.795 217 R HA 0.282 4.591 4.340 -0.052 0.000 0.275 217 R C 0.616 176.378 176.300 -0.897 0.000 0.981 217 R CA -0.684 55.051 56.100 -0.609 0.000 0.917 217 R CB 1.587 31.685 30.300 -0.337 0.000 1.202 217 R HN 0.967 nan 8.270 nan 0.000 0.469 218 E N 2.593 122.032 120.200 -1.267 0.000 2.049 218 E HA -0.273 4.046 4.350 -0.052 0.000 0.198 218 E C 1.043 177.564 176.600 -0.132 0.000 1.007 218 E CA 2.133 58.057 56.400 -0.792 0.000 0.809 218 E CB 0.143 29.558 29.700 -0.475 0.000 0.749 218 E HN 0.536 nan 8.360 nan 0.000 0.450 219 K N 0.036 120.348 120.400 -0.147 0.000 2.520 219 K HA -0.211 4.078 4.320 -0.052 0.000 0.197 219 K C 1.729 178.254 176.600 -0.126 0.000 1.044 219 K CA 1.550 57.807 56.287 -0.051 0.000 0.938 219 K CB -0.148 32.305 32.500 -0.078 0.000 0.767 219 K HN 0.293 nan 8.250 nan 0.000 0.481 220 Q N 0.184 119.774 119.800 -0.350 0.000 2.331 220 Q HA 0.054 4.363 4.340 -0.052 0.000 0.203 220 Q C -0.296 175.309 176.000 -0.659 0.000 0.944 220 Q CA 0.318 55.673 55.803 -0.746 0.000 0.892 220 Q CB 0.094 27.866 28.738 -1.610 0.000 0.983 220 Q HN 0.285 nan 8.270 nan 0.000 0.482 221 F N 2.318 122.136 119.950 -0.220 0.000 2.462 221 F HA 0.147 4.645 4.527 -0.049 0.000 0.354 221 F C 0.873 176.873 175.800 0.333 0.000 1.192 221 F CA -0.023 58.048 58.000 0.118 0.000 1.173 221 F CB 0.290 39.312 39.000 0.036 0.000 1.402 221 F HN -0.024 nan 8.300 nan 0.000 0.595 222 K N 0.217 120.811 120.400 0.322 0.000 2.609 222 K HA 0.108 4.396 4.320 -0.052 0.000 0.195 222 K C -0.194 176.499 176.600 0.155 0.000 1.144 222 K CA -0.534 55.890 56.287 0.229 0.000 1.084 222 K CB 0.145 32.717 32.500 0.119 0.000 0.877 222 K HN 0.254 nan 8.250 nan 0.000 0.540 223 N N 3.776 122.600 118.700 0.206 0.000 2.438 223 N HA 0.049 4.757 4.740 -0.052 0.000 0.267 223 N C -1.330 174.196 175.510 0.027 0.000 1.222 223 N CA -1.350 51.772 53.050 0.120 0.000 0.930 223 N CB 1.163 39.775 38.487 0.208 0.000 1.083 223 N HN 0.063 nan 8.380 nan 0.000 0.476 224 P HA -0.181 nan 4.420 nan 0.000 0.218 224 P C 0.558 177.757 177.300 -0.168 0.000 1.146 224 P CA 1.421 64.471 63.100 -0.084 0.000 0.813 224 P CB 0.381 32.034 31.700 -0.077 0.000 0.778 225 K N -1.307 118.889 120.400 -0.339 0.000 2.280 225 K HA -0.101 4.188 4.320 -0.052 0.000 0.202 225 K C 0.231 176.422 176.600 -0.682 0.000 1.047 225 K CA 0.998 56.921 56.287 -0.607 0.000 0.942 225 K CB -0.262 31.645 32.500 -0.988 0.000 0.739 225 K HN 0.307 nan 8.250 nan 0.000 0.457 226 Y N 0.371 120.701 120.300 0.051 0.000 2.638 226 Y HA 0.308 4.822 4.550 -0.059 0.000 0.367 226 Y C -2.546 173.433 175.900 0.130 0.000 1.001 226 Y CA -3.660 54.481 58.100 0.068 0.000 1.133 226 Y CB -0.120 38.379 38.460 0.064 0.000 1.199 226 Y HN -0.091 nan 8.280 nan 0.000 0.642 227 P HA 0.063 nan 4.420 nan 0.000 0.270 227 P C -0.312 177.126 177.300 0.230 0.000 1.223 227 P CA 0.124 63.276 63.100 0.086 0.000 0.785 227 P CB 0.798 32.500 31.700 0.002 0.000 0.923 228 W N -1.117 120.227 121.300 0.073 0.000 3.059 228 W HA 0.385 4.997 4.660 -0.079 0.000 0.329 228 W C -1.108 175.492 176.519 0.136 0.000 1.246 228 W CA -0.663 56.758 57.345 0.127 0.000 1.190 228 W CB 0.516 30.100 29.460 0.207 0.000 1.423 228 W HN 0.164 nan 8.180 nan 0.000 0.571 229 T N 0.530 115.351 114.554 0.444 0.000 3.221 229 T HA 0.087 4.406 4.350 -0.052 0.000 0.250 229 T C -0.268 174.720 174.700 0.479 0.000 0.988 229 T CA 0.538 62.776 62.100 0.231 0.000 1.163 229 T CB 0.162 69.101 68.868 0.119 0.000 1.098 229 T HN 0.042 nan 8.240 nan 0.000 0.422 230 K N 2.230 122.882 120.400 0.420 0.000 2.264 230 K HA 0.739 5.027 4.320 -0.052 0.000 0.277 230 K C -0.564 176.122 176.600 0.144 0.000 1.067 230 K CA -0.279 56.170 56.287 0.271 0.000 0.900 230 K CB 0.978 33.551 32.500 0.123 0.000 1.124 230 K HN 0.380 nan 8.250 nan 0.000 0.469 231 A N 4.825 127.623 122.820 -0.036 0.000 2.264 231 A HA 0.682 4.970 4.320 -0.052 0.000 0.304 231 A C -2.176 175.027 177.584 -0.634 0.000 1.100 231 A CA -1.324 50.227 52.037 -0.809 0.000 0.839 231 A CB -0.013 18.443 19.000 -0.907 0.000 1.121 231 A HN 0.591 nan 8.150 nan 0.000 0.496 232 P HA 0.326 nan 4.420 nan 0.000 0.276 232 P C -0.705 176.324 177.300 -0.452 0.000 1.261 232 P CA -0.303 62.448 63.100 -0.581 0.000 0.800 232 P CB 0.674 31.987 31.700 -0.644 0.000 1.066 233 V N 1.459 121.197 119.914 -0.294 0.000 2.488 233 V HA 0.102 4.191 4.120 -0.052 0.000 0.277 233 V C 0.248 176.209 176.094 -0.221 0.000 1.046 233 V CA 0.163 62.379 62.300 -0.140 0.000 0.986 233 V CB -0.880 30.904 31.823 -0.065 0.000 0.989 233 V HN 0.304 nan 8.190 nan 0.000 0.475 234 F N 3.103 123.035 119.950 -0.031 0.000 2.410 234 F HA 0.401 4.915 4.527 -0.022 0.000 0.349 234 F C 1.279 177.109 175.800 0.049 0.000 1.117 234 F CA -0.484 57.525 58.000 0.015 0.000 1.104 234 F CB 1.721 40.684 39.000 -0.061 0.000 1.122 234 F HN 0.579 nan 8.300 nan 0.000 0.483 235 T N -0.269 114.412 114.554 0.212 0.000 3.084 235 T HA 0.550 4.869 4.350 -0.052 0.000 0.270 235 T C 0.668 175.472 174.700 0.173 0.000 1.008 235 T CA 0.013 62.209 62.100 0.160 0.000 0.900 235 T CB -0.436 68.499 68.868 0.112 0.000 1.084 235 T HN 1.110 nan 8.240 nan 0.000 0.538 236 G N 2.458 111.389 108.800 0.219 0.000 2.796 236 G HA2 -0.115 3.813 3.960 -0.052 0.000 0.571 236 G HA3 -0.115 3.813 3.960 -0.052 0.000 0.571 236 G C -0.499 174.537 174.900 0.227 0.000 1.370 236 G CA -0.515 44.697 45.100 0.187 0.000 0.856 236 G HN 0.851 nan 8.290 nan 0.000 0.538 237 K N -0.552 119.961 120.400 0.187 0.000 2.138 237 K HA 0.752 5.040 4.320 -0.052 0.000 0.251 237 K C 0.714 177.422 176.600 0.180 0.000 1.015 237 K CA -0.007 56.404 56.287 0.205 0.000 0.917 237 K CB 1.225 33.819 32.500 0.156 0.000 1.021 237 K HN 1.549 nan 8.250 nan 0.000 0.485 238 I N -3.758 116.930 120.570 0.197 0.000 3.102 238 I HA 0.438 4.576 4.170 -0.052 0.000 0.310 238 I C -2.931 173.278 176.117 0.153 0.000 1.246 238 I CA -3.138 58.244 61.300 0.137 0.000 0.979 238 I CB 1.986 40.032 38.000 0.078 0.000 1.267 238 I HN 0.410 nan 8.210 nan 0.000 0.451 239 P HA 0.211 nan 4.420 nan 0.000 0.268 239 P C 0.636 178.042 177.300 0.177 0.000 1.205 239 P CA -0.358 62.842 63.100 0.167 0.000 0.771 239 P CB 0.696 32.484 31.700 0.147 0.000 0.858 240 M N 3.460 123.202 119.600 0.237 0.000 2.144 240 M HA -0.260 4.188 4.480 -0.052 0.000 0.260 240 M C 1.007 177.421 176.300 0.191 0.000 1.067 240 M CA 2.250 57.689 55.300 0.231 0.000 1.095 240 M CB -0.435 32.352 32.600 0.312 0.000 1.365 240 M HN 0.336 nan 8.290 nan 0.000 0.406 241 N N -0.420 118.381 118.700 0.168 0.000 2.567 241 N HA -0.081 4.627 4.740 -0.052 0.000 0.195 241 N C 0.500 176.013 175.510 0.005 0.000 1.242 241 N CA 0.679 53.765 53.050 0.060 0.000 0.884 241 N CB -0.206 38.135 38.487 -0.243 0.000 1.007 241 N HN 0.435 nan 8.380 nan 0.000 0.450 242 M N -0.886 118.732 119.600 0.030 0.000 2.300 242 M HA 0.224 4.673 4.480 -0.052 0.000 0.313 242 M C 0.952 177.244 176.300 -0.013 0.000 0.988 242 M CA 0.023 55.318 55.300 -0.009 0.000 1.012 242 M CB 0.404 32.998 32.600 -0.011 0.000 1.586 242 M HN 0.006 nan 8.290 nan 0.000 0.562 243 V N 0.245 120.185 119.914 0.044 0.000 2.343 243 V HA -0.199 3.890 4.120 -0.052 0.000 0.247 243 V C 2.337 178.448 176.094 0.028 0.000 1.051 243 V CA 2.061 64.410 62.300 0.082 0.000 1.036 243 V CB -0.612 31.294 31.823 0.138 0.000 0.654 243 V HN 0.435 nan 8.190 nan 0.000 0.451 244 S N -0.599 115.105 115.700 0.007 0.000 2.406 244 S HA -0.158 4.280 4.470 -0.052 0.000 0.228 244 S C 1.933 176.505 174.600 -0.047 0.000 1.020 244 S CA 1.158 59.352 58.200 -0.010 0.000 0.965 244 S CB -0.179 63.014 63.200 -0.013 0.000 0.798 244 S HN 0.627 nan 8.310 nan 0.000 0.488 245 E N 1.196 121.354 120.200 -0.070 0.000 2.204 245 E HA -0.062 4.257 4.350 -0.052 0.000 0.194 245 E C 1.914 178.440 176.600 -0.122 0.000 0.989 245 E CA 0.781 57.129 56.400 -0.088 0.000 0.824 245 E CB -0.031 29.617 29.700 -0.087 0.000 0.756 245 E HN 0.307 nan 8.360 nan 0.000 0.477 246 K N 0.587 120.880 120.400 -0.179 0.000 2.007 246 K HA -0.054 4.235 4.320 -0.052 0.000 0.206 246 K C 1.658 178.114 176.600 -0.239 0.000 1.047 246 K CA 1.290 57.382 56.287 -0.326 0.000 0.937 246 K CB -0.026 32.074 32.500 -0.668 0.000 0.718 246 K HN -0.026 nan 8.250 nan 0.000 0.438 247 N N 0.419 119.049 118.700 -0.116 0.000 2.149 247 N HA -0.120 4.589 4.740 -0.052 0.000 0.188 247 N C 1.555 177.045 175.510 -0.034 0.000 1.019 247 N CA 1.470 54.511 53.050 -0.015 0.000 0.857 247 N CB -0.440 38.067 38.487 0.034 0.000 0.997 247 N HN 0.138 nan 8.380 nan 0.000 0.426 248 S N 0.696 116.370 115.700 -0.044 0.000 2.537 248 S HA -0.123 4.315 4.470 -0.052 0.000 0.240 248 S C 1.716 176.289 174.600 -0.046 0.000 0.981 248 S CA 0.589 58.769 58.200 -0.034 0.000 0.948 248 S CB -0.080 63.098 63.200 -0.036 0.000 0.759 248 S HN 0.358 nan 8.310 nan 0.000 0.531 249 Q N 0.548 120.307 119.800 -0.067 0.000 2.378 249 Q HA 0.288 4.596 4.340 -0.052 0.000 0.205 249 Q C 0.441 176.411 176.000 -0.051 0.000 0.954 249 Q CA 0.498 56.260 55.803 -0.069 0.000 0.901 249 Q CB 0.099 28.777 28.738 -0.100 0.000 0.981 249 Q HN 0.546 nan 8.270 nan 0.000 0.483 250 A N -0.984 121.811 122.820 -0.041 0.000 2.330 250 A HA 0.412 4.700 4.320 -0.052 0.000 0.329 250 A C 0.365 177.931 177.584 -0.029 0.000 1.135 250 A CA -0.622 51.396 52.037 -0.032 0.000 0.817 250 A CB 0.611 19.596 19.000 -0.024 0.000 1.269 250 A HN 0.277 nan 8.150 nan 0.000 0.469 251 I N 0.364 120.915 120.570 -0.031 0.000 2.286 251 I HA -0.064 4.075 4.170 -0.052 0.000 0.248 251 I C 1.244 177.338 176.117 -0.039 0.000 1.115 251 I CA 1.936 63.216 61.300 -0.034 0.000 1.392 251 I CB 0.003 37.983 38.000 -0.034 0.000 1.065 251 I HN 0.684 nan 8.210 nan 0.000 0.418 252 A N -0.075 122.722 122.820 -0.039 0.000 2.539 252 A HA 0.846 5.135 4.320 -0.052 0.000 0.296 252 A C -1.150 176.409 177.584 -0.042 0.000 1.073 252 A CA -0.339 51.670 52.037 -0.046 0.000 0.700 252 A CB 1.286 20.250 19.000 -0.060 0.000 1.296 252 A HN 0.079 nan 8.150 nan 0.000 0.405 253 A N 0.854 123.644 122.820 -0.051 0.000 2.356 253 A HA 0.675 4.963 4.320 -0.052 0.000 0.310 253 A C -0.873 176.654 177.584 -0.094 0.000 1.075 253 A CA -0.499 51.508 52.037 -0.050 0.000 0.746 253 A CB 0.987 19.966 19.000 -0.036 0.000 1.221 253 A HN 1.802 nan 8.150 nan 0.000 0.443 254 L N 2.357 123.531 121.223 -0.081 0.000 2.349 254 L HA 0.655 4.963 4.340 -0.052 0.000 0.275 254 L C -1.041 175.739 176.870 -0.150 0.000 1.115 254 L CA 0.067 54.822 54.840 -0.142 0.000 0.820 254 L CB 0.600 42.578 42.059 -0.134 0.000 1.135 254 L HN 0.516 nan 8.230 nan 0.000 0.445 255 I N 6.670 127.050 120.570 -0.316 0.000 2.411 255 I HA 0.474 4.613 4.170 -0.052 0.000 0.284 255 I C -0.278 175.481 176.117 -0.596 0.000 1.012 255 I CA -0.022 61.014 61.300 -0.441 0.000 1.119 255 I CB 1.045 38.723 38.000 -0.538 0.000 1.261 255 I HN 0.589 nan 8.210 nan 0.000 0.448 256 I N 2.377 122.658 120.570 -0.482 0.000 3.074 256 I HA 1.068 5.206 4.170 -0.052 0.000 0.310 256 I C -0.119 175.828 176.117 -0.285 0.000 1.153 256 I CA -0.717 60.340 61.300 -0.406 0.000 0.993 256 I CB 2.376 40.228 38.000 -0.246 0.000 1.237 256 I HN 0.515 nan 8.210 nan 0.000 0.443 257 G N 1.126 109.912 108.800 -0.023 0.000 2.788 257 G HA2 0.490 4.419 3.960 -0.052 0.000 0.293 257 G HA3 0.490 4.419 3.960 -0.052 0.000 0.293 257 G C -1.883 172.903 174.900 -0.190 0.000 1.392 257 G CA -0.543 44.557 45.100 0.001 0.000 0.810 257 G HN 0.627 nan 8.290 nan 0.000 0.508 258 D N -0.584 119.433 120.400 -0.639 0.000 2.371 258 D HA 0.298 4.906 4.640 -0.052 0.000 0.242 258 D C 1.400 177.636 176.300 -0.107 0.000 1.218 258 D CA -0.396 53.361 54.000 -0.404 0.000 0.945 258 D CB 1.386 41.858 40.800 -0.548 0.000 1.137 258 D HN 0.324 nan 8.370 nan 0.000 0.464 259 K N 0.455 120.822 120.400 -0.054 0.000 2.044 259 K HA -0.116 4.173 4.320 -0.052 0.000 0.210 259 K C 0.837 177.462 176.600 0.042 0.000 1.049 259 K CA 1.580 57.873 56.287 0.010 0.000 0.927 259 K CB -0.182 32.320 32.500 0.005 0.000 0.713 259 K HN 0.388 nan 8.250 nan 0.000 0.443 260 N N -0.935 117.796 118.700 0.051 0.000 2.449 260 N HA -0.056 4.652 4.740 -0.052 0.000 0.191 260 N C 0.498 176.049 175.510 0.068 0.000 1.161 260 N CA -0.066 53.023 53.050 0.064 0.000 0.863 260 N CB 0.089 38.615 38.487 0.065 0.000 0.980 260 N HN 0.143 nan 8.380 nan 0.000 0.458 261 Y N 1.284 121.482 120.300 -0.170 0.000 2.347 261 Y HA 0.098 4.618 4.550 -0.049 0.000 0.294 261 Y C 0.614 176.378 175.900 -0.227 0.000 1.117 261 Y CA -0.105 57.857 58.100 -0.230 0.000 1.184 261 Y CB -0.302 38.119 38.460 -0.064 0.000 1.047 261 Y HN -0.031 nan 8.280 nan 0.000 0.546 262 N N 2.343 121.031 118.700 -0.020 0.000 2.219 262 N HA -0.123 4.586 4.740 -0.052 0.000 0.263 262 N C -0.114 175.313 175.510 -0.138 0.000 1.269 262 N CA 1.079 54.045 53.050 -0.140 0.000 0.831 262 N CB -0.136 38.353 38.487 0.003 0.000 1.059 262 N HN 0.201 nan 8.380 nan 0.000 0.475 263 D N -0.353 119.921 120.400 -0.211 0.000 2.792 263 D HA -0.228 4.380 4.640 -0.052 0.000 0.231 263 D C 0.490 176.737 176.300 -0.089 0.000 1.160 263 D CA 1.037 54.964 54.000 -0.123 0.000 0.697 263 D CB -0.731 40.036 40.800 -0.056 0.000 1.070 263 D HN 0.718 nan 8.370 nan 0.000 0.426 264 N N -1.644 117.002 118.700 -0.090 0.000 2.690 264 N HA 0.048 4.757 4.740 -0.052 0.000 0.262 264 N C -0.738 174.821 175.510 0.082 0.000 0.936 264 N CA 0.133 53.203 53.050 0.034 0.000 0.990 264 N CB 0.281 38.870 38.487 0.171 0.000 1.677 264 N HN -0.040 nan 8.380 nan 0.000 0.826 265 F N 1.819 121.624 119.950 -0.242 0.000 2.408 265 F HA 0.513 5.010 4.527 -0.050 0.000 0.344 265 F C 0.144 175.833 175.800 -0.186 0.000 1.112 265 F CA -0.641 57.224 58.000 -0.226 0.000 1.096 265 F CB 1.090 39.822 39.000 -0.446 0.000 1.129 265 F HN 0.018 nan 8.300 nan 0.000 0.486 266 I N 4.102 124.694 120.570 0.038 0.000 2.479 266 I HA 0.098 4.236 4.170 -0.052 0.000 0.279 266 I C 0.347 176.484 176.117 0.034 0.000 1.102 266 I CA -0.454 60.867 61.300 0.035 0.000 1.196 266 I CB 0.216 38.194 38.000 -0.037 0.000 1.427 266 I HN 0.629 nan 8.210 nan 0.000 0.503 267 T N 0.693 115.341 114.554 0.157 0.000 2.663 267 T HA -0.038 4.281 4.350 -0.052 0.000 0.325 267 T C 1.138 175.827 174.700 -0.018 0.000 1.059 267 T CA -0.335 61.838 62.100 0.122 0.000 1.039 267 T CB 1.157 70.177 68.868 0.253 0.000 0.996 267 T HN 0.352 nan 8.240 nan 0.000 0.539 268 L N 0.786 122.020 121.223 0.017 0.000 2.093 268 L HA 0.016 4.324 4.340 -0.052 0.000 0.208 268 L C 2.933 179.767 176.870 -0.060 0.000 1.085 268 L CA 1.865 56.692 54.840 -0.022 0.000 0.755 268 L CB -0.903 41.112 42.059 -0.074 0.000 0.904 268 L HN 0.853 nan 8.230 nan 0.000 0.435 269 R N -1.600 118.848 120.500 -0.086 0.000 2.193 269 R HA -0.085 4.223 4.340 -0.052 0.000 0.229 269 R C 1.713 177.900 176.300 -0.188 0.000 1.110 269 R CA 1.470 57.488 56.100 -0.137 0.000 0.988 269 R CB -1.169 29.018 30.300 -0.188 0.000 0.871 269 R HN 0.291 nan 8.270 nan 0.000 0.458 270 V N 0.376 120.121 119.914 -0.282 0.000 2.427 270 V HA -0.168 3.920 4.120 -0.052 0.000 0.248 270 V C 1.698 177.539 176.094 -0.422 0.000 1.051 270 V CA 1.753 63.788 62.300 -0.443 0.000 1.048 270 V CB -0.539 30.896 31.823 -0.646 0.000 0.666 270 V HN 0.441 nan 8.190 nan 0.000 0.456 271 W N 0.083 121.299 121.300 -0.140 0.000 2.494 271 W HA 0.006 4.634 4.660 -0.052 0.000 0.286 271 W C 2.429 178.887 176.519 -0.101 0.000 1.218 271 W CA 0.416 57.663 57.345 -0.162 0.000 1.313 271 W CB -0.129 29.170 29.460 -0.267 0.000 1.105 271 W HN 0.196 nan 8.180 nan 0.000 0.561 272 E N -0.196 120.060 120.200 0.094 0.000 2.204 272 E HA -0.132 4.187 4.350 -0.052 0.000 0.194 272 E C 1.871 178.495 176.600 0.040 0.000 0.989 272 E CA 1.585 58.020 56.400 0.058 0.000 0.824 272 E CB -0.239 29.467 29.700 0.010 0.000 0.756 272 E HN 0.172 nan 8.360 nan 0.000 0.477 273 T N 0.865 115.414 114.554 -0.009 0.000 2.852 273 T HA -0.033 4.285 4.350 -0.052 0.000 0.256 273 T C 1.815 176.525 174.700 0.017 0.000 1.038 273 T CA 0.510 62.597 62.100 -0.023 0.000 1.141 273 T CB -0.092 68.719 68.868 -0.096 0.000 0.869 273 T HN 0.108 nan 8.240 nan 0.000 0.439 274 M N 1.184 120.786 119.600 0.004 0.000 2.202 274 M HA -0.085 4.363 4.480 -0.052 0.000 0.262 274 M C 2.101 178.523 176.300 0.204 0.000 1.063 274 M CA 1.553 56.885 55.300 0.054 0.000 1.097 274 M CB -0.179 32.433 32.600 0.020 0.000 1.382 274 M HN 0.288 nan 8.290 nan 0.000 0.413 275 A N -0.359 122.581 122.820 0.200 0.000 2.178 275 A HA 0.082 4.371 4.320 -0.052 0.000 0.211 275 A C 1.272 178.931 177.584 0.124 0.000 1.157 275 A CA 0.582 52.733 52.037 0.190 0.000 0.780 275 A CB -0.487 18.686 19.000 0.288 0.000 0.828 275 A HN 0.622 nan 8.150 nan 0.000 0.476 276 S N -0.650 115.136 115.700 0.142 0.000 2.652 276 S HA 0.242 4.680 4.470 -0.052 0.000 0.267 276 S C 0.384 175.087 174.600 0.172 0.000 1.201 276 S CA 0.350 58.607 58.200 0.095 0.000 0.996 276 S CB 0.597 63.825 63.200 0.046 0.000 1.054 276 S HN 0.201 nan 8.310 nan 0.000 0.561 277 D N -0.242 120.211 120.400 0.087 0.000 2.325 277 D HA 0.380 4.988 4.640 -0.052 0.000 0.225 277 D C 0.119 176.434 176.300 0.026 0.000 1.096 277 D CA 0.012 54.059 54.000 0.079 0.000 0.844 277 D CB -0.197 40.625 40.800 0.036 0.000 0.925 277 D HN 0.755 nan 8.370 nan 0.000 0.513 278 A N 0.093 122.927 122.820 0.023 0.000 2.292 278 A HA 0.532 4.821 4.320 -0.052 0.000 0.319 278 A C -0.110 177.470 177.584 -0.006 0.000 1.206 278 A CA -0.651 51.384 52.037 -0.003 0.000 0.835 278 A CB 1.179 20.175 19.000 -0.007 0.000 1.164 278 A HN 0.044 nan 8.150 nan 0.000 0.505 279 V N 3.808 123.709 119.914 -0.021 0.000 2.585 279 V HA 0.019 4.108 4.120 -0.052 0.000 0.296 279 V C 0.789 176.887 176.094 0.008 0.000 1.035 279 V CA 0.297 62.596 62.300 -0.002 0.000 1.084 279 V CB 0.756 32.544 31.823 -0.059 0.000 0.953 279 V HN 0.937 nan 8.190 nan 0.000 0.483 280 M N 6.846 126.495 119.600 0.082 0.000 2.143 280 M HA 0.367 4.816 4.480 -0.052 0.000 0.348 280 M C -1.105 175.192 176.300 -0.006 0.000 1.375 280 M CA -0.062 55.241 55.300 0.006 0.000 1.124 280 M CB 0.076 32.645 32.600 -0.052 0.000 1.669 280 M HN 0.515 nan 8.290 nan 0.000 0.469 281 L N 7.344 128.486 121.223 -0.135 0.000 2.295 281 L HA 0.461 4.769 4.340 -0.052 0.000 0.281 281 L C -0.472 176.199 176.870 -0.332 0.000 1.018 281 L CA -0.800 53.918 54.840 -0.204 0.000 0.841 281 L CB 0.998 42.949 42.059 -0.180 0.000 1.218 281 L HN 0.627 nan 8.230 nan 0.000 0.424 282 I N 1.205 121.508 120.570 -0.445 0.000 2.532 282 I HA 0.159 4.298 4.170 -0.052 0.000 0.292 282 I C 0.234 176.137 176.117 -0.357 0.000 1.014 282 I CA -0.252 60.748 61.300 -0.500 0.000 1.340 282 I CB 1.401 38.954 38.000 -0.745 0.000 1.422 282 I HN 0.513 nan 8.210 nan 0.000 0.528 283 D N 4.381 124.591 120.400 -0.316 0.000 2.312 283 D HA 0.041 4.649 4.640 -0.052 0.000 0.252 283 D C 1.123 177.518 176.300 0.158 0.000 1.150 283 D CA -0.041 53.834 54.000 -0.208 0.000 0.870 283 D CB 1.123 41.776 40.800 -0.244 0.000 1.153 283 D HN 0.328 nan 8.370 nan 0.000 0.457 284 E N 2.914 123.263 120.200 0.248 0.000 2.065 284 E HA -0.295 4.024 4.350 -0.052 0.000 0.201 284 E C 1.328 178.097 176.600 0.282 0.000 1.016 284 E CA 1.268 57.870 56.400 0.336 0.000 0.818 284 E CB -0.050 29.802 29.700 0.254 0.000 0.749 284 E HN 0.792 nan 8.360 nan 0.000 0.453 285 E N -0.490 119.850 120.200 0.233 0.000 2.267 285 E HA -0.183 4.135 4.350 -0.052 0.000 0.197 285 E C 1.837 178.566 176.600 0.214 0.000 0.998 285 E CA 0.492 57.005 56.400 0.188 0.000 0.830 285 E CB -0.188 29.611 29.700 0.165 0.000 0.751 285 E HN 0.176 nan 8.360 nan 0.000 0.491 286 F N 0.715 120.728 119.950 0.106 0.000 2.293 286 F HA -0.023 4.473 4.527 -0.053 0.000 0.297 286 F C 0.626 176.501 175.800 0.125 0.000 1.089 286 F CA 1.242 59.300 58.000 0.096 0.000 1.377 286 F CB 0.551 39.581 39.000 0.049 0.000 1.051 286 F HN -0.090 nan 8.300 nan 0.000 0.511 287 D N -0.582 120.001 120.400 0.304 0.000 2.846 287 D HA 0.086 4.695 4.640 -0.052 0.000 0.279 287 D C 1.014 177.475 176.300 0.268 0.000 1.222 287 D CA 0.638 54.782 54.000 0.240 0.000 0.769 287 D CB -0.100 40.943 40.800 0.406 0.000 1.299 287 D HN 0.172 nan 8.370 nan 0.000 0.537 288 T N -1.092 113.540 114.554 0.131 0.000 2.778 288 T HA -0.197 4.121 4.350 -0.052 0.000 0.269 288 T C 1.491 176.121 174.700 -0.117 0.000 1.050 288 T CA 0.824 62.944 62.100 0.033 0.000 1.137 288 T CB -0.028 68.841 68.868 0.002 0.000 0.860 288 T HN 0.034 nan 8.240 nan 0.000 0.468 289 K N 0.553 120.914 120.400 -0.065 0.000 2.487 289 K HA 0.081 4.370 4.320 -0.052 0.000 0.192 289 K C 0.025 176.583 176.600 -0.070 0.000 1.027 289 K CA 0.123 56.338 56.287 -0.120 0.000 1.054 289 K CB -0.585 31.882 32.500 -0.055 0.000 0.824 289 K HN 0.759 nan 8.250 nan 0.000 0.510 290 H N -0.047 118.941 119.070 -0.137 0.000 2.765 290 H HA -0.131 4.393 4.556 -0.053 0.000 0.332 290 H C 0.816 176.158 175.328 0.023 0.000 1.180 290 H CA -0.303 55.660 56.048 -0.140 0.000 1.142 290 H CB -0.540 29.017 29.762 -0.341 0.000 1.576 290 H HN -0.006 nan 8.280 nan 0.000 0.420 291 R N 0.508 121.107 120.500 0.165 0.000 2.127 291 R HA 0.052 4.361 4.340 -0.052 0.000 0.217 291 R C 2.211 178.560 176.300 0.081 0.000 1.074 291 R CA 0.746 56.902 56.100 0.094 0.000 0.991 291 R CB 0.054 30.383 30.300 0.050 0.000 0.895 291 R HN 0.435 nan 8.270 nan 0.000 0.450 292 I N -0.064 120.564 120.570 0.097 0.000 2.113 292 I HA -0.119 4.019 4.170 -0.052 0.000 0.238 292 I C 0.765 176.856 176.117 -0.043 0.000 1.070 292 I CA 1.176 62.464 61.300 -0.020 0.000 1.332 292 I CB -0.404 37.548 38.000 -0.081 0.000 1.044 292 I HN 0.047 nan 8.210 nan 0.000 0.402 293 I N 1.335 121.917 120.570 0.022 0.000 2.586 293 I HA 0.183 4.322 4.170 -0.052 0.000 0.288 293 I C -0.440 175.733 176.117 0.094 0.000 1.147 293 I CA -0.532 60.733 61.300 -0.060 0.000 1.047 293 I CB 1.406 39.172 38.000 -0.392 0.000 1.244 293 I HN 0.032 nan 8.210 nan 0.000 0.429 294 N N 6.020 124.766 118.700 0.077 0.000 3.103 294 N HA 0.098 4.806 4.740 -0.052 0.000 0.305 294 N C -1.068 174.531 175.510 0.149 0.000 1.232 294 N CA 0.418 53.541 53.050 0.121 0.000 1.190 294 N CB -0.138 38.401 38.487 0.086 0.000 1.461 294 N HN 0.436 nan 8.380 nan 0.000 0.538 295 D N 0.264 120.791 120.400 0.213 0.000 2.354 295 D HA 0.144 4.752 4.640 -0.052 0.000 0.230 295 D C 0.390 176.880 176.300 0.317 0.000 1.361 295 D CA -0.447 53.721 54.000 0.279 0.000 0.992 295 D CB 0.876 41.923 40.800 0.412 0.000 1.409 295 D HN 0.197 nan 8.370 nan 0.000 0.573 296 A N 3.771 126.709 122.820 0.196 0.000 2.194 296 A HA -0.187 4.101 4.320 -0.052 0.000 0.220 296 A C 1.896 179.586 177.584 0.177 0.000 1.162 296 A CA 1.092 53.230 52.037 0.170 0.000 0.674 296 A CB -0.247 18.862 19.000 0.182 0.000 0.789 296 A HN 0.609 nan 8.150 nan 0.000 0.470 297 R N -1.876 118.685 120.500 0.101 0.000 2.235 297 R HA -0.009 4.300 4.340 -0.052 0.000 0.213 297 R C 0.611 176.792 176.300 -0.199 0.000 1.059 297 R CA 1.007 57.053 56.100 -0.090 0.000 0.997 297 R CB -0.234 29.921 30.300 -0.242 0.000 0.884 297 R HN 0.606 nan 8.270 nan 0.000 0.462 298 F N -0.995 118.960 119.950 0.009 0.000 2.797 298 F HA 0.127 4.622 4.527 -0.053 0.000 0.302 298 F C -0.075 175.513 175.800 -0.352 0.000 1.130 298 F CA 0.013 57.910 58.000 -0.172 0.000 1.387 298 F CB 0.213 39.059 39.000 -0.256 0.000 1.107 298 F HN -0.137 nan 8.300 nan 0.000 0.577 299 Y N -0.417 119.860 120.300 -0.038 0.000 2.429 299 Y HA 0.557 5.076 4.550 -0.052 0.000 0.342 299 Y C -0.133 175.750 175.900 -0.028 0.000 1.004 299 Y CA -2.178 55.885 58.100 -0.062 0.000 1.075 299 Y CB 1.671 40.068 38.460 -0.106 0.000 1.214 299 Y HN -0.275 nan 8.280 nan 0.000 0.455 300 V N -0.391 119.577 119.914 0.089 0.000 2.531 300 V HA 0.485 4.573 4.120 -0.052 0.000 0.301 300 V C -0.156 176.055 176.094 0.195 0.000 1.034 300 V CA -0.750 61.611 62.300 0.101 0.000 0.865 300 V CB 1.797 33.637 31.823 0.028 0.000 0.995 300 V HN 0.955 nan 8.190 nan 0.000 0.424 301 N N 3.192 122.031 118.700 0.233 0.000 2.376 301 N HA 0.038 4.747 4.740 -0.052 0.000 0.177 301 N C 0.509 176.208 175.510 0.314 0.000 1.024 301 N CA 0.879 54.080 53.050 0.251 0.000 0.893 301 N CB 0.268 38.852 38.487 0.162 0.000 0.980 301 N HN 0.990 nan 8.380 nan 0.000 0.439 302 N N -1.318 117.563 118.700 0.303 0.000 3.364 302 N HA 0.042 4.751 4.740 -0.052 0.000 0.294 302 N C 0.028 175.570 175.510 0.052 0.000 1.562 302 N CA -0.637 52.455 53.050 0.069 0.000 0.862 302 N CB 0.673 39.153 38.487 -0.012 0.000 1.691 302 N HN -0.218 nan 8.380 nan 0.000 0.572 303 R N -0.358 120.029 120.500 -0.188 0.000 2.073 303 R HA -0.014 4.295 4.340 -0.052 0.000 0.234 303 R C 1.815 178.134 176.300 0.031 0.000 1.134 303 R CA 2.084 58.133 56.100 -0.086 0.000 0.952 303 R CB -0.803 29.423 30.300 -0.123 0.000 0.850 303 R HN 0.651 nan 8.270 nan 0.000 0.433 304 A N 0.806 123.636 122.820 0.017 0.000 1.908 304 A HA -0.243 4.045 4.320 -0.052 0.000 0.218 304 A C 2.017 179.630 177.584 0.048 0.000 1.181 304 A CA 1.837 53.891 52.037 0.029 0.000 0.627 304 A CB -0.588 18.424 19.000 0.020 0.000 0.818 304 A HN 0.625 nan 8.150 nan 0.000 0.445 305 E N -0.727 119.518 120.200 0.075 0.000 2.152 305 E HA -0.142 4.176 4.350 -0.052 0.000 0.192 305 E C 1.890 178.538 176.600 0.080 0.000 0.983 305 E CA 1.002 57.449 56.400 0.079 0.000 0.818 305 E CB -0.163 29.599 29.700 0.105 0.000 0.758 305 E HN 0.531 nan 8.360 nan 0.000 0.467 306 L N 0.834 122.134 121.223 0.129 0.000 1.994 306 L HA -0.182 4.126 4.340 -0.052 0.000 0.208 306 L C 2.055 178.957 176.870 0.053 0.000 1.071 306 L CA 1.394 56.298 54.840 0.107 0.000 0.745 306 L CB -0.336 41.851 42.059 0.212 0.000 0.892 306 L HN 0.173 nan 8.230 nan 0.000 0.431 307 I N 0.160 120.763 120.570 0.054 0.000 2.194 307 I HA -0.302 3.836 4.170 -0.052 0.000 0.246 307 I C 2.329 178.455 176.117 0.015 0.000 1.093 307 I CA 1.781 63.098 61.300 0.029 0.000 1.355 307 I CB -1.689 36.326 38.000 0.026 0.000 1.046 307 I HN 0.448 nan 8.210 nan 0.000 0.413 308 D N 0.700 121.109 120.400 0.016 0.000 2.084 308 D HA -0.221 4.388 4.640 -0.052 0.000 0.196 308 D C 2.310 178.603 176.300 -0.011 0.000 0.985 308 D CA 1.197 55.198 54.000 0.002 0.000 0.826 308 D CB 0.015 40.818 40.800 0.005 0.000 0.978 308 D HN -0.053 nan 8.370 nan 0.000 0.456 309 R N 0.056 120.549 120.500 -0.012 0.000 2.091 309 R HA -0.066 4.242 4.340 -0.052 0.000 0.238 309 R C 2.192 178.466 176.300 -0.043 0.000 1.136 309 R CA 1.181 57.258 56.100 -0.038 0.000 0.959 309 R CB -0.865 29.406 30.300 -0.049 0.000 0.856 309 R HN 0.177 nan 8.270 nan 0.000 0.437 310 V N 1.242 121.140 119.914 -0.028 0.000 2.358 310 V HA -0.206 3.883 4.120 -0.052 0.000 0.246 310 V C 1.792 177.879 176.094 -0.013 0.000 1.047 310 V CA 1.953 64.237 62.300 -0.026 0.000 1.035 310 V CB -0.614 31.199 31.823 -0.017 0.000 0.658 310 V HN 0.374 nan 8.190 nan 0.000 0.452 311 N N 0.069 118.766 118.700 -0.004 0.000 2.272 311 N HA -0.172 4.537 4.740 -0.052 0.000 0.185 311 N C 1.825 177.347 175.510 0.021 0.000 1.014 311 N CA 1.260 54.316 53.050 0.010 0.000 0.870 311 N CB -0.128 38.361 38.487 0.004 0.000 0.975 311 N HN 0.616 nan 8.380 nan 0.000 0.433 312 E N 0.465 120.662 120.200 -0.006 0.000 2.046 312 E HA -0.026 4.292 4.350 -0.052 0.000 0.190 312 E C 1.989 178.596 176.600 0.012 0.000 0.982 312 E CA 0.553 56.947 56.400 -0.009 0.000 0.800 312 E CB -0.038 29.636 29.700 -0.043 0.000 0.756 312 E HN 0.277 nan 8.360 nan 0.000 0.449 313 L N 0.978 122.190 121.223 -0.018 0.000 2.201 313 L HA -0.164 4.145 4.340 -0.052 0.000 0.212 313 L C 2.281 179.147 176.870 -0.005 0.000 1.105 313 L CA 0.894 55.717 54.840 -0.028 0.000 0.775 313 L CB -0.303 41.723 42.059 -0.055 0.000 0.913 313 L HN 0.031 nan 8.230 nan 0.000 0.440 314 K N -1.160 119.247 120.400 0.012 0.000 2.167 314 K HA -0.127 4.162 4.320 -0.052 0.000 0.203 314 K C 1.952 178.569 176.600 0.029 0.000 1.052 314 K CA 0.787 57.081 56.287 0.013 0.000 0.956 314 K CB -0.187 32.322 32.500 0.016 0.000 0.735 314 K HN 0.383 nan 8.250 nan 0.000 0.451 315 H N 0.219 119.272 119.070 -0.029 0.000 2.497 315 H HA 0.091 4.616 4.556 -0.053 0.000 0.282 315 H C -0.163 175.149 175.328 -0.026 0.000 1.003 315 H CA 0.633 56.666 56.048 -0.025 0.000 1.307 315 H CB 0.672 30.420 29.762 -0.023 0.000 1.437 315 H HN -0.074 nan 8.280 nan 0.000 0.544 316 S N 0.464 116.222 115.700 0.096 0.000 2.745 316 S HA 0.133 4.571 4.470 -0.052 0.000 0.283 316 S C 0.064 174.664 174.600 -0.001 0.000 1.170 316 S CA -0.718 57.513 58.200 0.051 0.000 1.119 316 S CB 1.112 64.364 63.200 0.087 0.000 1.035 316 S HN 0.299 nan 8.310 nan 0.000 0.483 317 D N 3.271 123.657 120.400 -0.023 0.000 2.269 317 D HA -0.047 4.561 4.640 -0.052 0.000 0.208 317 D C 1.699 177.986 176.300 -0.022 0.000 0.963 317 D CA 0.938 54.921 54.000 -0.027 0.000 0.864 317 D CB 0.289 41.069 40.800 -0.032 0.000 0.936 317 D HN 0.429 nan 8.370 nan 0.000 0.505 318 V N 0.416 120.321 119.914 -0.015 0.000 2.427 318 V HA -0.180 3.908 4.120 -0.052 0.000 0.248 318 V C 2.294 178.378 176.094 -0.017 0.000 1.051 318 V CA 1.198 63.491 62.300 -0.012 0.000 1.048 318 V CB -0.360 31.460 31.823 -0.004 0.000 0.666 318 V HN 0.301 nan 8.190 nan 0.000 0.456 319 L N 0.204 121.415 121.223 -0.020 0.000 2.072 319 L HA -0.064 4.244 4.340 -0.052 0.000 0.205 319 L C 2.514 179.347 176.870 -0.062 0.000 1.079 319 L CA 1.914 56.730 54.840 -0.040 0.000 0.752 319 L CB -0.753 41.282 42.059 -0.040 0.000 0.906 319 L HN 0.174 nan 8.230 nan 0.000 0.436 320 R N -0.325 120.143 120.500 -0.054 0.000 2.081 320 R HA -0.186 4.123 4.340 -0.052 0.000 0.235 320 R C 2.242 178.508 176.300 -0.057 0.000 1.131 320 R CA 1.864 57.925 56.100 -0.064 0.000 0.960 320 R CB -0.097 30.173 30.300 -0.049 0.000 0.856 320 R HN 0.361 nan 8.270 nan 0.000 0.436 321 K N -0.014 120.362 120.400 -0.040 0.000 2.155 321 K HA -0.143 4.146 4.320 -0.052 0.000 0.203 321 K C 2.027 178.611 176.600 -0.027 0.000 1.052 321 K CA 1.261 57.528 56.287 -0.033 0.000 0.948 321 K CB -0.049 32.440 32.500 -0.018 0.000 0.728 321 K HN 0.305 nan 8.250 nan 0.000 0.448 322 E N 1.106 121.293 120.200 -0.022 0.000 2.077 322 E HA -0.193 4.125 4.350 -0.052 0.000 0.193 322 E C 1.964 178.572 176.600 0.014 0.000 0.989 322 E CA 1.136 57.533 56.400 -0.004 0.000 0.800 322 E CB 0.060 29.754 29.700 -0.009 0.000 0.746 322 E HN 0.255 nan 8.360 nan 0.000 0.452 323 M N 0.377 119.966 119.600 -0.017 0.000 2.132 323 M HA -0.125 4.324 4.480 -0.052 0.000 0.263 323 M C 2.409 178.786 176.300 0.128 0.000 1.065 323 M CA 1.021 56.350 55.300 0.049 0.000 1.122 323 M CB -0.108 32.343 32.600 -0.249 0.000 1.365 323 M HN 0.191 nan 8.290 nan 0.000 0.411 324 L N -0.854 120.346 121.223 -0.039 0.000 1.989 324 L HA -0.255 4.054 4.340 -0.052 0.000 0.211 324 L C 2.756 179.437 176.870 -0.316 0.000 1.071 324 L CA 1.611 56.309 54.840 -0.236 0.000 0.749 324 L CB -0.855 41.057 42.059 -0.245 0.000 0.890 324 L HN 0.357 nan 8.230 nan 0.000 0.431 325 S N 0.076 115.708 115.700 -0.112 0.000 2.374 325 S HA -0.190 4.248 4.470 -0.052 0.000 0.227 325 S C 1.971 176.590 174.600 0.031 0.000 1.037 325 S CA 1.187 59.380 58.200 -0.012 0.000 1.024 325 S CB -0.120 63.094 63.200 0.024 0.000 0.861 325 S HN 0.227 nan 8.310 nan 0.000 0.456 326 I N 2.653 123.259 120.570 0.060 0.000 2.133 326 I HA -0.189 3.950 4.170 -0.052 0.000 0.238 326 I C 2.848 178.963 176.117 -0.005 0.000 1.074 326 I CA 1.912 63.260 61.300 0.080 0.000 1.342 326 I CB -1.890 36.234 38.000 0.207 0.000 1.053 326 I HN 0.656 nan 8.210 nan 0.000 0.404 327 Q N 0.163 119.921 119.800 -0.069 0.000 2.135 327 Q HA -0.251 4.058 4.340 -0.052 0.000 0.204 327 Q C 2.116 178.140 176.000 0.040 0.000 0.981 327 Q CA 1.688 57.387 55.803 -0.173 0.000 0.856 327 Q CB -0.627 27.977 28.738 -0.223 0.000 0.902 327 Q HN 0.464 nan 8.270 nan 0.000 0.425 328 H N 0.913 119.988 119.070 0.008 0.000 2.353 328 H HA -0.097 4.428 4.556 -0.053 0.000 0.300 328 H C 1.556 176.897 175.328 0.021 0.000 1.090 328 H CA 1.658 57.723 56.048 0.028 0.000 1.327 328 H CB -0.497 29.286 29.762 0.034 0.000 1.383 328 H HN 0.572 nan 8.280 nan 0.000 0.508 329 D N 0.009 120.494 120.400 0.143 0.000 2.144 329 D HA -0.110 4.499 4.640 -0.052 0.000 0.199 329 D C 2.030 178.360 176.300 0.050 0.000 0.984 329 D CA 0.629 54.677 54.000 0.080 0.000 0.834 329 D CB -0.017 40.819 40.800 0.060 0.000 0.955 329 D HN 0.099 nan 8.370 nan 0.000 0.465 330 I N 0.680 121.269 120.570 0.033 0.000 2.286 330 I HA -0.133 4.005 4.170 -0.052 0.000 0.245 330 I C 2.489 178.639 176.117 0.055 0.000 1.104 330 I CA 0.643 61.955 61.300 0.021 0.000 1.397 330 I CB -1.144 36.834 38.000 -0.035 0.000 1.072 330 I HN 0.262 nan 8.210 nan 0.000 0.417 331 L N 0.886 122.159 121.223 0.083 0.000 2.042 331 L HA -0.245 4.063 4.340 -0.052 0.000 0.210 331 L C 2.098 178.951 176.870 -0.029 0.000 1.076 331 L CA 1.736 56.633 54.840 0.096 0.000 0.749 331 L CB -0.397 41.744 42.059 0.136 0.000 0.893 331 L HN 0.296 nan 8.230 nan 0.000 0.432 332 N N -0.659 118.040 118.700 -0.002 0.000 2.289 332 N HA -0.208 4.501 4.740 -0.052 0.000 0.184 332 N C 1.610 177.098 175.510 -0.037 0.000 1.016 332 N CA 0.955 53.988 53.050 -0.029 0.000 0.872 332 N CB 0.055 38.548 38.487 0.010 0.000 0.973 332 N HN 0.359 nan 8.380 nan 0.000 0.433 333 K N -0.154 120.239 120.400 -0.012 0.000 2.155 333 K HA -0.013 4.275 4.320 -0.052 0.000 0.203 333 K C 1.704 178.292 176.600 -0.020 0.000 1.052 333 K CA 1.050 57.335 56.287 -0.003 0.000 0.948 333 K CB 0.125 32.636 32.500 0.019 0.000 0.728 333 K HN 0.148 nan 8.250 nan 0.000 0.448 334 T N 0.559 115.080 114.554 -0.056 0.000 2.942 334 T HA -0.012 4.306 4.350 -0.052 0.000 0.265 334 T C 1.673 176.272 174.700 -0.168 0.000 1.062 334 T CA 0.723 62.758 62.100 -0.109 0.000 1.139 334 T CB 0.007 68.760 68.868 -0.191 0.000 0.883 334 T HN 0.196 nan 8.240 nan 0.000 0.468 335 R N 1.420 121.773 120.500 -0.245 0.000 2.096 335 R HA 0.079 4.388 4.340 -0.052 0.000 0.235 335 R C 2.540 178.809 176.300 -0.051 0.000 1.127 335 R CA 1.167 57.127 56.100 -0.232 0.000 0.968 335 R CB -0.390 29.738 30.300 -0.286 0.000 0.861 335 R HN 0.303 nan 8.270 nan 0.000 0.440 336 A N 1.215 124.010 122.820 -0.040 0.000 2.248 336 A HA -0.091 4.198 4.320 -0.052 0.000 0.210 336 A C 1.074 178.663 177.584 0.008 0.000 1.174 336 A CA 0.938 52.970 52.037 -0.009 0.000 0.750 336 A CB -0.064 18.934 19.000 -0.003 0.000 0.780 336 A HN 0.198 nan 8.150 nan 0.000 0.478 337 K N -0.655 119.755 120.400 0.016 0.000 2.537 337 K HA 0.131 4.420 4.320 -0.052 0.000 0.206 337 K C 1.225 177.828 176.600 0.005 0.000 1.041 337 K CA -0.138 56.166 56.287 0.029 0.000 1.090 337 K CB 0.414 32.943 32.500 0.048 0.000 0.833 337 K HN 0.426 nan 8.250 nan 0.000 0.493 338 K N 1.826 122.202 120.400 -0.040 0.000 2.059 338 K HA -0.228 4.061 4.320 -0.052 0.000 0.212 338 K C 1.991 178.558 176.600 -0.055 0.000 1.050 338 K CA 1.787 57.951 56.287 -0.206 0.000 0.927 338 K CB -0.073 32.395 32.500 -0.052 0.000 0.714 338 K HN 0.202 nan 8.250 nan 0.000 0.447 339 A N 1.252 124.073 122.820 0.003 0.000 1.883 339 A HA -0.245 4.043 4.320 -0.052 0.000 0.217 339 A C 2.055 179.668 177.584 0.049 0.000 1.186 339 A CA 1.959 54.013 52.037 0.027 0.000 0.624 339 A CB -0.670 18.342 19.000 0.020 0.000 0.822 339 A HN 0.645 nan 8.150 nan 0.000 0.444 340 E N -1.815 118.422 120.200 0.062 0.000 2.153 340 E HA -0.239 4.079 4.350 -0.052 0.000 0.194 340 E C 1.816 178.501 176.600 0.142 0.000 0.988 340 E CA 1.309 57.759 56.400 0.083 0.000 0.811 340 E CB -0.258 29.492 29.700 0.084 0.000 0.746 340 E HN 0.789 nan 8.360 nan 0.000 0.466 341 W N 1.584 122.840 121.300 -0.074 0.000 2.379 341 W HA -0.137 4.491 4.660 -0.053 0.000 0.307 341 W C 2.195 178.774 176.519 0.099 0.000 1.200 341 W CA 1.830 59.153 57.345 -0.036 0.000 1.297 341 W CB -0.139 29.112 29.460 -0.349 0.000 1.140 341 W HN 0.087 nan 8.180 nan 0.000 0.507 342 Q N -0.224 119.662 119.800 0.143 0.000 2.096 342 Q HA -0.245 4.063 4.340 -0.052 0.000 0.204 342 Q C 1.873 177.836 176.000 -0.061 0.000 0.982 342 Q CA 1.861 57.661 55.803 -0.005 0.000 0.850 342 Q CB -0.527 28.254 28.738 0.073 0.000 0.901 342 Q HN 0.297 nan 8.270 nan 0.000 0.422 343 D N 0.098 120.481 120.400 -0.029 0.000 2.117 343 D HA -0.115 4.493 4.640 -0.052 0.000 0.197 343 D C 1.810 178.039 176.300 -0.117 0.000 0.987 343 D CA 1.237 55.200 54.000 -0.060 0.000 0.829 343 D CB 0.061 40.847 40.800 -0.023 0.000 0.961 343 D HN 0.246 nan 8.370 nan 0.000 0.460 344 A N 0.409 123.183 122.820 -0.076 0.000 1.972 344 A HA -0.182 4.106 4.320 -0.052 0.000 0.219 344 A C 1.983 179.285 177.584 -0.470 0.000 1.169 344 A CA 0.856 52.830 52.037 -0.105 0.000 0.635 344 A CB -0.792 18.299 19.000 0.152 0.000 0.810 344 A HN 0.259 nan 8.150 nan 0.000 0.446 345 F N 0.559 120.003 119.950 -0.843 0.000 2.206 345 F HA -0.020 4.476 4.527 -0.053 0.000 0.298 345 F C 2.036 177.411 175.800 -0.709 0.000 1.090 345 F CA 1.726 58.953 58.000 -1.289 0.000 1.323 345 F CB -0.146 38.169 39.000 -1.143 0.000 1.028 345 F HN 0.104 nan 8.300 nan 0.000 0.492 346 K N 0.221 120.315 120.400 -0.511 0.000 2.148 346 K HA -0.201 4.087 4.320 -0.052 0.000 0.204 346 K C 2.182 178.518 176.600 -0.441 0.000 1.050 346 K CA 1.410 57.425 56.287 -0.452 0.000 0.942 346 K CB -0.182 32.182 32.500 -0.227 0.000 0.724 346 K HN 0.245 nan 8.250 nan 0.000 0.446 347 K N 0.985 121.161 120.400 -0.373 0.000 2.062 347 K HA -0.070 4.218 4.320 -0.052 0.000 0.205 347 K C 2.131 178.534 176.600 -0.329 0.000 1.051 347 K CA 1.027 57.148 56.287 -0.277 0.000 0.941 347 K CB -0.066 32.322 32.500 -0.187 0.000 0.719 347 K HN 0.068 nan 8.250 nan 0.000 0.440 348 A N 2.280 124.810 122.820 -0.483 0.000 1.892 348 A HA -0.151 4.137 4.320 -0.052 0.000 0.218 348 A C 1.865 179.202 177.584 -0.412 0.000 1.188 348 A CA 1.764 53.526 52.037 -0.458 0.000 0.631 348 A CB -0.808 17.767 19.000 -0.708 0.000 0.822 348 A HN 0.588 nan 8.150 nan 0.000 0.447 349 I N -4.278 115.863 120.570 -0.715 0.000 3.832 349 I HA 0.184 4.323 4.170 -0.052 0.000 0.324 349 I C -0.851 174.917 176.117 -0.582 0.000 1.447 349 I CA -0.029 60.716 61.300 -0.925 0.000 1.242 349 I CB -0.549 36.716 38.000 -1.226 0.000 1.212 349 I HN 0.108 nan 8.210 nan 0.000 0.415 350 D N 1.258 121.502 120.400 -0.261 0.000 2.792 350 D HA -0.193 4.416 4.640 -0.052 0.000 0.231 350 D C 0.061 176.264 176.300 -0.161 0.000 1.160 350 D CA 0.878 54.799 54.000 -0.131 0.000 0.697 350 D CB -1.019 39.793 40.800 0.021 0.000 1.070 350 D HN 0.528 nan 8.370 nan 0.000 0.426 351 L N 0.000 121.085 121.223 -0.230 0.000 2.949 351 L HA 0.000 4.309 4.340 -0.052 0.000 0.249 351 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 351 L CB 0.000 41.926 42.059 -0.221 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502