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 3h9q_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTEXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QXXXXDLYGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 D N 3.016 123.360 120.400 -0.093 0.000 2.362 2 D HA 0.518 5.158 4.640 0.001 0.000 0.242 2 D C -1.077 175.075 176.300 -0.247 0.000 1.132 2 D CA 0.650 54.634 54.000 -0.027 0.000 0.907 2 D CB 0.881 41.678 40.800 -0.004 0.000 1.195 2 D HN 0.425 nan 8.370 nan 0.000 0.429 3 Y N -0.518 119.868 120.300 0.142 0.000 2.588 3 Y HA 0.566 5.117 4.550 0.001 0.000 0.343 3 Y C -0.193 175.749 175.900 0.071 0.000 1.065 3 Y CA -0.972 57.128 58.100 0.000 0.000 1.038 3 Y CB 2.408 40.765 38.460 -0.172 0.000 1.297 3 Y HN 0.218 nan 8.280 nan 0.000 0.467 4 I N 1.538 122.189 120.570 0.136 0.000 2.908 4 I HA 0.363 4.534 4.170 0.001 0.000 0.300 4 I C -1.985 174.168 176.117 0.061 0.000 1.385 4 I CA -1.077 60.315 61.300 0.153 0.000 1.004 4 I CB 1.753 39.828 38.000 0.125 0.000 1.309 4 I HN 0.573 nan 8.210 nan 0.000 0.449 5 L N 5.366 126.637 121.223 0.081 0.000 2.360 5 L HA 0.524 4.865 4.340 0.001 0.000 0.276 5 L C 0.544 177.363 176.870 -0.085 0.000 1.121 5 L CA 0.504 55.344 54.840 -0.000 0.000 0.845 5 L CB 0.852 42.923 42.059 0.021 0.000 1.143 5 L HN 0.644 nan 8.230 nan 0.000 0.452 6 G N 4.459 113.122 108.800 -0.229 0.000 2.441 6 G HA2 0.110 4.071 3.960 0.001 0.000 0.243 6 G HA3 0.110 4.071 3.960 0.001 0.000 0.243 6 G C 0.595 175.183 174.900 -0.520 0.000 1.281 6 G CA -0.500 44.298 45.100 -0.505 0.000 0.854 6 G HN 0.803 nan 8.290 nan 0.000 0.560 7 R N 1.023 121.369 120.500 -0.258 0.000 2.339 7 R HA -0.045 4.296 4.340 0.001 0.000 0.199 7 R C 0.660 176.919 176.300 -0.068 0.000 1.018 7 R CA 0.699 56.737 56.100 -0.104 0.000 1.036 7 R CB -0.063 30.253 30.300 0.027 0.000 0.899 7 R HN 0.895 nan 8.270 nan 0.000 0.473 8 Y N -2.680 117.661 120.300 0.069 0.000 2.524 8 Y HA 0.298 4.848 4.550 0.001 0.000 0.266 8 Y C 0.336 176.266 175.900 0.050 0.000 1.180 8 Y CA -0.791 57.349 58.100 0.066 0.000 1.244 8 Y CB 0.006 38.517 38.460 0.085 0.000 1.125 8 Y HN -0.239 nan 8.280 nan 0.000 0.524 9 V N 4.239 124.024 119.914 -0.215 0.000 2.328 9 V HA 0.396 4.516 4.120 0.001 0.000 0.278 9 V C -0.428 175.590 176.094 -0.128 0.000 1.021 9 V CA -0.942 61.252 62.300 -0.176 0.000 0.838 9 V CB 0.441 32.071 31.823 -0.322 0.000 0.999 9 V HN 0.469 nan 8.190 nan 0.000 0.447 10 K N 6.734 127.092 120.400 -0.071 0.000 2.166 10 K HA 0.780 5.100 4.320 0.001 0.000 0.245 10 K C -1.022 175.571 176.600 -0.011 0.000 0.967 10 K CA -0.884 55.389 56.287 -0.024 0.000 0.863 10 K CB 2.372 34.884 32.500 0.019 0.000 1.107 10 K HN 0.540 nan 8.250 nan 0.000 0.436 11 I N 0.512 121.110 120.570 0.046 0.000 2.693 11 I HA 0.668 4.839 4.170 0.001 0.000 0.303 11 I C -0.906 175.348 176.117 0.228 0.000 1.025 11 I CA -1.127 60.260 61.300 0.145 0.000 1.086 11 I CB 2.211 40.268 38.000 0.095 0.000 1.268 11 I HN 0.937 nan 8.210 nan 0.000 0.440 12 A N 2.647 125.694 122.820 0.380 0.000 2.582 12 A HA 0.769 5.089 4.320 0.001 0.000 0.297 12 A C -0.474 177.251 177.584 0.234 0.000 1.059 12 A CA -0.668 51.550 52.037 0.302 0.000 0.705 12 A CB 1.194 20.283 19.000 0.149 0.000 1.279 12 A HN 0.788 nan 8.150 nan 0.000 0.404 13 R N 0.540 121.112 120.500 0.120 0.000 2.442 13 R HA 0.614 4.954 4.340 0.001 0.000 0.291 13 R C -0.742 175.523 176.300 -0.057 0.000 1.069 13 R CA 0.511 56.466 56.100 -0.242 0.000 1.022 13 R CB 0.080 30.331 30.300 -0.083 0.000 0.976 13 R HN 1.796 nan 8.270 nan 0.000 0.443 14 Y N 1.224 121.341 120.300 -0.306 0.000 2.436 14 Y HA 0.443 4.993 4.550 0.000 0.000 0.327 14 Y C 0.724 176.595 175.900 -0.048 0.000 1.138 14 Y CA 0.182 58.201 58.100 -0.135 0.000 1.042 14 Y CB 1.379 39.788 38.460 -0.086 0.000 1.302 14 Y HN 1.428 nan 8.280 nan 0.000 0.439 15 G N 2.771 111.127 108.800 -0.740 0.000 2.582 15 G HA2 -0.372 3.588 3.960 0.001 0.000 0.288 15 G HA3 -0.372 3.588 3.960 0.001 0.000 0.288 15 G C 1.177 175.954 174.900 -0.204 0.000 1.247 15 G CA 1.026 45.823 45.100 -0.505 0.000 0.972 15 G HN 1.705 nan 8.290 nan 0.000 0.557 16 S N -0.255 115.398 115.700 -0.078 0.000 2.440 16 S HA 0.289 4.760 4.470 0.001 0.000 0.238 16 S C 1.614 176.121 174.600 -0.155 0.000 1.010 16 S CA 1.845 59.990 58.200 -0.091 0.000 0.972 16 S CB -0.258 62.907 63.200 -0.059 0.000 0.774 16 S HN 2.258 nan 8.310 nan 0.000 0.501 17 G N -0.138 108.523 108.800 -0.232 0.000 3.433 17 G HA2 0.624 4.584 3.960 0.001 0.000 0.173 17 G HA3 0.624 4.584 3.960 0.001 0.000 0.173 17 G C -0.303 174.056 174.900 -0.902 0.000 1.196 17 G CA -0.139 44.683 45.100 -0.463 0.000 1.062 17 G HN 0.779 nan 8.290 nan 0.000 0.699 18 G N -0.928 107.044 108.800 -1.381 0.000 2.694 18 G HA2 0.662 4.623 3.960 0.001 0.000 0.290 18 G HA3 0.662 4.623 3.960 0.001 0.000 0.290 18 G C -1.587 173.150 174.900 -0.271 0.000 1.386 18 G CA -0.522 43.729 45.100 -1.414 0.000 0.872 18 G HN 1.223 nan 8.290 nan 0.000 0.475 19 L N -0.626 120.684 121.223 0.145 0.000 2.324 19 L HA 0.684 5.025 4.340 0.001 0.000 0.274 19 L C -0.262 176.768 176.870 0.267 0.000 1.012 19 L CA -1.111 53.895 54.840 0.277 0.000 0.859 19 L CB 1.236 43.419 42.059 0.207 0.000 1.224 19 L HN 0.193 nan 8.230 nan 0.000 0.429 20 V N 3.436 123.534 119.914 0.306 0.000 2.529 20 V HA 0.663 4.784 4.120 0.001 0.000 0.292 20 V C 1.247 177.256 176.094 -0.142 0.000 1.028 20 V CA 0.769 63.130 62.300 0.102 0.000 1.074 20 V CB -0.187 31.732 31.823 0.160 0.000 0.958 20 V HN 1.254 nan 8.190 nan 0.000 0.481 21 G N 3.476 112.087 108.800 -0.314 0.000 2.712 21 G HA2 0.320 4.280 3.960 0.001 0.000 0.686 21 G HA3 0.320 4.280 3.960 0.001 0.000 0.686 21 G C -0.174 174.727 174.900 0.002 0.000 1.321 21 G CA -0.530 44.400 45.100 -0.283 0.000 0.813 21 G HN 1.355 nan 8.290 nan 0.000 0.599 22 G N -0.599 108.247 108.800 0.077 0.000 2.453 22 G HA2 1.008 4.968 3.960 0.001 0.000 0.323 22 G HA3 1.008 4.968 3.960 0.001 0.000 0.323 22 G C 0.868 175.837 174.900 0.114 0.000 1.198 22 G CA 1.195 46.349 45.100 0.089 0.000 0.959 22 G HN 2.667 nan 8.290 nan 0.000 0.482 23 G N 0.033 108.883 108.800 0.084 0.000 2.598 23 G HA2 0.184 4.144 3.960 0.001 0.000 0.244 23 G HA3 0.184 4.144 3.960 0.001 0.000 0.244 23 G C 1.445 176.394 174.900 0.083 0.000 1.302 23 G CA 0.532 45.682 45.100 0.082 0.000 0.903 23 G HN 1.913 nan 8.290 nan 0.000 0.575 24 G N -0.244 108.602 108.800 0.075 0.000 2.681 24 G HA2 0.057 4.018 3.960 0.001 0.000 0.220 24 G HA3 0.057 4.018 3.960 0.001 0.000 0.220 24 G C 2.077 177.013 174.900 0.061 0.000 1.210 24 G CA 3.780 48.919 45.100 0.065 0.000 0.783 24 G HN 2.102 nan 8.290 nan 0.000 0.609 25 K N 0.862 121.290 120.400 0.046 0.000 2.585 25 K HA 0.102 4.423 4.320 0.001 0.000 0.194 25 K C 1.136 177.876 176.600 0.233 0.000 1.037 25 K CA 1.380 57.714 56.287 0.078 0.000 0.964 25 K CB -0.556 31.968 32.500 0.041 0.000 0.787 25 K HN 0.689 nan 8.250 nan 0.000 0.488 26 E N 1.547 121.871 120.200 0.205 0.000 2.652 26 E HA -0.066 4.284 4.350 0.001 0.000 0.255 26 E C -0.664 176.078 176.600 0.236 0.000 0.952 26 E CA 0.217 56.743 56.400 0.211 0.000 0.947 26 E CB 0.280 30.050 29.700 0.116 0.000 0.912 26 E HN 0.440 nan 8.360 nan 0.000 0.489 27 Q N 3.178 123.164 119.800 0.310 0.000 2.353 27 Q HA 0.189 4.530 4.340 0.001 0.000 0.268 27 Q C -1.333 174.879 176.000 0.353 0.000 1.045 27 Q CA -0.768 55.242 55.803 0.345 0.000 0.811 27 Q CB 1.774 30.811 28.738 0.499 0.000 1.305 27 Q HN 0.550 nan 8.270 nan 0.000 0.447 28 Y N 1.895 122.297 120.300 0.171 0.000 2.331 28 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 28 Y C -1.051 174.920 175.900 0.118 0.000 0.992 28 Y CA -0.832 57.348 58.100 0.134 0.000 1.121 28 Y CB 1.042 39.574 38.460 0.121 0.000 1.184 28 Y HN 0.277 nan 8.280 nan 0.000 0.469 29 V N 6.531 126.197 119.914 -0.414 0.000 2.378 29 V HA 0.405 4.526 4.120 0.001 0.000 0.288 29 V C 0.664 176.328 176.094 -0.717 0.000 1.016 29 V CA 0.141 62.192 62.300 -0.416 0.000 0.840 29 V CB 0.429 32.164 31.823 -0.147 0.000 0.994 29 V HN 0.957 nan 8.190 nan 0.000 0.431 30 E N 3.644 123.453 120.200 -0.652 0.000 2.072 30 E HA -0.145 4.206 4.350 0.001 0.000 0.190 30 E C 1.141 177.598 176.600 -0.238 0.000 0.982 30 E CA 1.152 57.262 56.400 -0.484 0.000 0.803 30 E CB -0.243 29.302 29.700 -0.258 0.000 0.755 30 E HN 0.762 nan 8.360 nan 0.000 0.453 31 N N 0.973 119.576 118.700 -0.162 0.000 2.406 31 N HA 0.052 4.792 4.740 0.001 0.000 0.274 31 N C 0.956 176.449 175.510 -0.027 0.000 1.249 31 N CA -0.017 52.985 53.050 -0.080 0.000 0.951 31 N CB 0.237 38.686 38.487 -0.063 0.000 1.241 31 N HN 0.365 nan 8.380 nan 0.000 0.485 32 L N 4.137 125.356 121.223 -0.007 0.000 1.997 32 L HA -0.274 4.067 4.340 0.001 0.000 0.216 32 L C 2.064 179.018 176.870 0.140 0.000 1.074 32 L CA 2.069 56.959 54.840 0.083 0.000 0.763 32 L CB -0.748 41.344 42.059 0.055 0.000 0.890 32 L HN 0.642 nan 8.230 nan 0.000 0.434 33 V N -0.953 119.000 119.914 0.065 0.000 2.688 33 V HA -0.286 3.835 4.120 0.001 0.000 0.256 33 V C 2.287 178.401 176.094 0.033 0.000 1.084 33 V CA 2.337 64.665 62.300 0.047 0.000 1.103 33 V CB -0.482 31.353 31.823 0.020 0.000 0.688 33 V HN 0.402 nan 8.190 nan 0.000 0.480 34 L N -1.827 119.411 121.223 0.025 0.000 2.127 34 L HA 0.081 4.421 4.340 0.001 0.000 0.203 34 L C 2.110 178.981 176.870 0.001 0.000 1.080 34 L CA 1.745 56.571 54.840 -0.023 0.000 0.768 34 L CB -0.630 41.381 42.059 -0.080 0.000 0.924 34 L HN 0.696 nan 8.230 nan 0.000 0.444 35 W N 1.203 122.425 121.300 -0.130 0.000 2.332 35 W HA -0.215 4.446 4.660 0.002 0.000 0.321 35 W C 2.336 178.824 176.519 -0.051 0.000 1.219 35 W CA 2.248 59.532 57.345 -0.101 0.000 1.277 35 W CB -0.306 29.109 29.460 -0.074 0.000 1.161 35 W HN 0.233 nan 8.180 nan 0.000 0.476 36 E N -0.365 119.824 120.200 -0.019 0.000 2.160 36 E HA -0.266 4.085 4.350 0.001 0.000 0.195 36 E C 1.898 178.392 176.600 -0.177 0.000 0.991 36 E CA 1.283 57.557 56.400 -0.210 0.000 0.810 36 E CB -0.505 29.181 29.700 -0.023 0.000 0.742 36 E HN 0.336 nan 8.360 nan 0.000 0.466 37 N N 0.445 119.093 118.700 -0.087 0.000 2.354 37 N HA -0.068 4.672 4.740 0.001 0.000 0.179 37 N C 1.637 177.118 175.510 -0.049 0.000 1.021 37 N CA 0.565 53.587 53.050 -0.045 0.000 0.887 37 N CB 0.200 38.681 38.487 -0.010 0.000 0.974 37 N HN 0.147 nan 8.380 nan 0.000 0.437 38 I N 1.143 121.649 120.570 -0.106 0.000 2.233 38 I HA -0.164 4.007 4.170 0.001 0.000 0.243 38 I C 2.261 178.342 176.117 -0.061 0.000 1.093 38 I CA 0.739 62.006 61.300 -0.056 0.000 1.380 38 I CB -0.958 37.000 38.000 -0.070 0.000 1.067 38 I HN 0.069 nan 8.210 nan 0.000 0.413 39 I N 0.305 120.738 120.570 -0.228 0.000 2.928 39 I HA -0.042 4.129 4.170 0.001 0.000 0.266 39 I C 2.264 178.333 176.117 -0.079 0.000 1.234 39 I CA 1.505 62.682 61.300 -0.205 0.000 1.483 39 I CB -0.882 36.848 38.000 -0.451 0.000 1.097 39 I HN 0.026 nan 8.210 nan 0.000 0.455 40 K N 0.742 121.095 120.400 -0.079 0.000 2.305 40 K HA 0.086 4.407 4.320 0.001 0.000 0.199 40 K C 1.972 178.645 176.600 0.122 0.000 1.047 40 K CA 1.366 57.639 56.287 -0.022 0.000 0.976 40 K CB -1.637 30.828 32.500 -0.057 0.000 0.765 40 K HN 0.727 nan 8.250 nan 0.000 0.474 41 T N -3.443 111.199 114.554 0.146 0.000 3.033 41 T HA 0.341 4.691 4.350 0.001 0.000 0.248 41 T C 2.368 177.238 174.700 0.283 0.000 1.040 41 T CA 0.991 63.229 62.100 0.231 0.000 1.133 41 T CB 0.070 68.979 68.868 0.069 0.000 0.895 41 T HN 0.327 nan 8.240 nan 0.000 0.465 42 A N 0.873 123.833 122.820 0.233 0.000 1.902 42 A HA -0.025 4.296 4.320 0.001 0.000 0.217 42 A C 2.128 179.863 177.584 0.251 0.000 1.181 42 A CA 1.641 53.834 52.037 0.260 0.000 0.623 42 A CB -1.413 17.664 19.000 0.128 0.000 0.818 42 A HN 0.623 nan 8.150 nan 0.000 0.443 43 Y N 0.365 120.707 120.300 0.070 0.000 2.151 43 Y HA -0.324 4.226 4.550 0.001 0.000 0.284 43 Y C 2.351 178.268 175.900 0.028 0.000 1.166 43 Y CA 1.784 59.903 58.100 0.032 0.000 1.163 43 Y CB -0.672 37.781 38.460 -0.011 0.000 0.974 43 Y HN 0.368 nan 8.280 nan 0.000 0.511 44 C N 0.087 119.470 119.300 0.139 0.000 2.443 44 C HA -0.094 4.367 4.460 0.001 0.000 0.290 44 C C 1.670 176.470 174.990 -0.315 0.000 1.476 44 C CA 0.659 59.624 59.018 -0.089 0.000 1.772 44 C CB -2.203 25.485 27.740 -0.087 0.000 1.714 44 C HN 0.532 nan 8.230 nan 0.000 0.562 45 F N -0.700 119.278 119.950 0.047 0.000 2.654 45 F HA 0.359 4.886 4.527 0.001 0.000 0.303 45 F C 1.652 177.443 175.800 -0.015 0.000 1.099 45 F CA -0.291 57.742 58.000 0.055 0.000 1.270 45 F CB -0.457 38.604 39.000 0.102 0.000 1.024 45 F HN 0.117 nan 8.300 nan 0.000 0.548 46 I N -0.376 120.202 120.570 0.013 0.000 2.657 46 I HA -0.172 3.999 4.170 0.001 0.000 0.261 46 I C 0.409 176.526 176.117 -0.001 0.000 1.212 46 I CA 1.190 62.464 61.300 -0.043 0.000 1.453 46 I CB -0.453 37.430 38.000 -0.196 0.000 1.092 46 I HN -0.035 nan 8.210 nan 0.000 0.452 47 T N 2.137 116.702 114.554 0.018 0.000 2.856 47 T HA 0.286 4.636 4.350 0.001 0.000 0.283 47 T C -2.429 172.339 174.700 0.114 0.000 1.008 47 T CA -1.287 60.836 62.100 0.037 0.000 0.997 47 T CB 1.826 70.691 68.868 -0.005 0.000 0.992 47 T HN -0.093 nan 8.240 nan 0.000 0.454 48 P HA 0.129 nan 4.420 nan 0.000 0.254 48 P C -0.869 176.536 177.300 0.175 0.000 1.186 48 P CA 0.110 63.301 63.100 0.151 0.000 0.868 48 P CB -0.089 31.664 31.700 0.089 0.000 0.856 49 S N 1.618 117.504 115.700 0.311 0.000 2.599 49 S HA 0.531 5.002 4.470 0.001 0.000 0.287 49 S C 0.232 175.116 174.600 0.473 0.000 1.105 49 S CA -0.639 57.727 58.200 0.277 0.000 0.899 49 S CB 1.528 64.796 63.200 0.113 0.000 1.100 49 S HN 0.515 nan 8.310 nan 0.000 0.482 50 S N 0.784 116.689 115.700 0.342 0.000 2.686 50 S HA 0.341 4.812 4.470 0.001 0.000 0.270 50 S C 0.819 175.727 174.600 0.514 0.000 1.194 50 S CA -0.404 58.057 58.200 0.435 0.000 0.990 50 S CB -0.095 63.261 63.200 0.259 0.000 1.029 50 S HN 0.707 nan 8.310 nan 0.000 0.560 51 Y N 1.668 122.181 120.300 0.356 0.000 2.128 51 Y HA -0.156 4.395 4.550 0.001 0.000 0.284 51 Y C 2.817 178.796 175.900 0.131 0.000 1.154 51 Y CA 2.546 60.777 58.100 0.218 0.000 1.149 51 Y CB -1.219 37.205 38.460 -0.060 0.000 0.976 51 Y HN 0.902 nan 8.280 nan 0.000 0.505 52 T N -1.719 112.864 114.554 0.050 0.000 2.851 52 T HA -0.039 4.311 4.350 0.001 0.000 0.262 52 T C 2.185 176.790 174.700 -0.159 0.000 1.043 52 T CA 1.011 63.041 62.100 -0.116 0.000 1.140 52 T CB -1.145 67.720 68.868 -0.006 0.000 0.872 52 T HN 0.326 nan 8.240 nan 0.000 0.446 53 A N 2.273 125.060 122.820 -0.056 0.000 1.892 53 A HA 0.121 4.441 4.320 0.001 0.000 0.218 53 A C 2.798 180.284 177.584 -0.165 0.000 1.188 53 A CA 2.325 54.318 52.037 -0.073 0.000 0.631 53 A CB -1.462 17.538 19.000 -0.000 0.000 0.822 53 A HN 0.733 nan 8.150 nan 0.000 0.447 54 A N -0.896 121.792 122.820 -0.219 0.000 1.930 54 A HA 0.044 4.365 4.320 0.001 0.000 0.217 54 A C 2.103 179.407 177.584 -0.467 0.000 1.175 54 A CA 1.617 53.430 52.037 -0.373 0.000 0.627 54 A CB -0.561 17.964 19.000 -0.792 0.000 0.815 54 A HN 0.783 nan 8.150 nan 0.000 0.443 55 L N 0.284 121.075 121.223 -0.720 0.000 2.131 55 L HA -0.041 4.300 4.340 0.001 0.000 0.210 55 L C 2.318 178.815 176.870 -0.622 0.000 1.092 55 L CA 2.680 56.810 54.840 -1.185 0.000 0.759 55 L CB -0.846 40.497 42.059 -1.193 0.000 0.903 55 L HN 0.485 nan 8.230 nan 0.000 0.435 56 E N -1.237 118.730 120.200 -0.388 0.000 2.516 56 E HA -0.034 4.317 4.350 0.001 0.000 0.199 56 E C 1.644 178.127 176.600 -0.195 0.000 1.069 56 E CA 0.959 57.212 56.400 -0.244 0.000 0.876 56 E CB -1.163 28.437 29.700 -0.167 0.000 0.843 56 E HN 0.714 nan 8.360 nan 0.000 0.530 57 T N -4.695 109.728 114.554 -0.219 0.000 3.111 57 T HA 0.661 5.012 4.350 0.001 0.000 0.284 57 T C 0.627 175.258 174.700 -0.115 0.000 0.983 57 T CA 0.453 62.473 62.100 -0.133 0.000 0.900 57 T CB 0.524 69.336 68.868 -0.093 0.000 1.132 57 T HN 0.608 nan 8.240 nan 0.000 0.531 58 A N 1.154 123.859 122.820 -0.193 0.000 2.317 58 A HA 0.672 4.992 4.320 0.001 0.000 0.327 58 A C -0.008 177.501 177.584 -0.124 0.000 1.178 58 A CA -0.943 51.015 52.037 -0.132 0.000 0.817 58 A CB 0.568 19.472 19.000 -0.160 0.000 1.189 58 A HN 0.467 nan 8.150 nan 0.000 0.489 59 N N 1.705 120.364 118.700 -0.070 0.000 2.994 59 N HA 0.285 5.025 4.740 0.001 0.000 0.306 59 N C -0.471 175.016 175.510 -0.038 0.000 1.348 59 N CA -0.144 52.869 53.050 -0.062 0.000 1.109 59 N CB 0.231 38.684 38.487 -0.055 0.000 1.415 59 N HN 0.680 nan 8.380 nan 0.000 0.529 60 I N -2.979 117.572 120.570 -0.031 0.000 2.994 60 I HA 0.640 4.810 4.170 0.001 0.000 0.306 60 I C -2.935 173.186 176.117 0.008 0.000 1.195 60 I CA -2.830 58.477 61.300 0.011 0.000 1.001 60 I CB 0.606 38.647 38.000 0.069 0.000 1.244 60 I HN -0.137 nan 8.210 nan 0.000 0.437 61 P HA 0.260 nan 4.420 nan 0.000 0.264 61 P C 0.978 178.317 177.300 0.065 0.000 1.183 61 P CA 0.721 63.839 63.100 0.030 0.000 0.763 61 P CB 0.423 32.145 31.700 0.036 0.000 0.807 62 E N 2.696 122.918 120.200 0.037 0.000 2.209 62 E HA -0.233 4.117 4.350 0.001 0.000 0.196 62 E C 2.087 178.782 176.600 0.159 0.000 0.993 62 E CA 2.261 58.706 56.400 0.074 0.000 0.819 62 E CB -1.284 28.435 29.700 0.032 0.000 0.745 62 E HN 0.542 nan 8.360 nan 0.000 0.477 63 K N 1.033 121.501 120.400 0.113 0.000 2.062 63 K HA -0.114 4.206 4.320 0.001 0.000 0.205 63 K C 2.030 178.710 176.600 0.133 0.000 1.051 63 K CA 1.506 57.860 56.287 0.112 0.000 0.941 63 K CB -0.539 32.003 32.500 0.070 0.000 0.719 63 K HN 0.509 nan 8.250 nan 0.000 0.440 64 D N -1.130 119.349 120.400 0.131 0.000 2.194 64 D HA 0.004 4.645 4.640 0.001 0.000 0.204 64 D C 1.726 178.137 176.300 0.186 0.000 0.964 64 D CA 0.742 54.817 54.000 0.125 0.000 0.846 64 D CB -0.041 40.813 40.800 0.091 0.000 0.962 64 D HN 0.414 nan 8.370 nan 0.000 0.490 65 F N 1.461 121.458 119.950 0.077 0.000 2.146 65 F HA -0.144 4.384 4.527 0.001 0.000 0.298 65 F C 2.547 178.485 175.800 0.230 0.000 1.096 65 F CA 1.052 59.116 58.000 0.107 0.000 1.275 65 F CB -0.165 38.837 39.000 0.004 0.000 1.008 65 F HN -0.210 nan 8.300 nan 0.000 0.480 66 S N 0.151 116.093 115.700 0.402 0.000 2.368 66 S HA -0.248 4.223 4.470 0.001 0.000 0.225 66 S C 1.965 176.707 174.600 0.236 0.000 1.030 66 S CA 1.714 60.133 58.200 0.366 0.000 0.999 66 S CB -0.636 62.741 63.200 0.296 0.000 0.844 66 S HN 0.562 nan 8.310 nan 0.000 0.459 67 N N 0.597 119.400 118.700 0.171 0.000 2.080 67 N HA -0.060 4.680 4.740 0.001 0.000 0.189 67 N C 1.831 177.425 175.510 0.140 0.000 1.036 67 N CA 1.919 55.046 53.050 0.128 0.000 0.846 67 N CB -0.867 37.670 38.487 0.083 0.000 1.015 67 N HN 0.443 nan 8.380 nan 0.000 0.423 68 C N -0.188 119.177 119.300 0.109 0.000 2.425 68 C HA -0.044 4.416 4.460 0.001 0.000 0.277 68 C C 2.451 177.538 174.990 0.162 0.000 1.280 68 C CA 0.381 59.466 59.018 0.111 0.000 1.744 68 C CB -1.706 26.059 27.740 0.042 0.000 1.989 68 C HN 0.515 nan 8.230 nan 0.000 0.491 69 F N 2.559 122.443 119.950 -0.110 0.000 2.026 69 F HA -0.165 4.363 4.527 0.001 0.000 0.296 69 F C 2.722 178.464 175.800 -0.098 0.000 1.133 69 F CA 2.885 60.795 58.000 -0.150 0.000 1.188 69 F CB -0.796 38.143 39.000 -0.101 0.000 0.968 69 F HN 0.115 nan 8.300 nan 0.000 0.476 70 R N 0.227 120.815 120.500 0.147 0.000 2.185 70 R HA -0.244 4.097 4.340 0.001 0.000 0.247 70 R C 2.077 178.314 176.300 -0.104 0.000 1.159 70 R CA 1.966 58.051 56.100 -0.025 0.000 0.988 70 R CB -2.593 27.761 30.300 0.090 0.000 0.871 70 R HN 0.660 nan 8.270 nan 0.000 0.458 71 F N 0.636 120.510 119.950 -0.128 0.000 2.128 71 F HA 0.072 4.599 4.527 0.001 0.000 0.295 71 F C 2.021 177.728 175.800 -0.156 0.000 1.100 71 F CA 1.466 59.400 58.000 -0.111 0.000 1.260 71 F CB -0.123 38.862 39.000 -0.025 0.000 1.009 71 F HN 0.108 nan 8.300 nan 0.000 0.476 72 L N 0.346 121.425 121.223 -0.239 0.000 2.093 72 L HA -0.167 4.174 4.340 0.001 0.000 0.208 72 L C 2.518 179.102 176.870 -0.477 0.000 1.085 72 L CA 1.593 56.261 54.840 -0.287 0.000 0.755 72 L CB -0.675 41.319 42.059 -0.109 0.000 0.904 72 L HN 0.146 nan 8.230 nan 0.000 0.435 73 K N 0.420 120.449 120.400 -0.617 0.000 2.057 73 K HA -0.171 4.149 4.320 0.001 0.000 0.206 73 K C 1.949 178.229 176.600 -0.534 0.000 1.050 73 K CA 1.237 57.160 56.287 -0.606 0.000 0.935 73 K CB 0.096 32.108 32.500 -0.814 0.000 0.715 73 K HN 0.258 nan 8.250 nan 0.000 0.439 74 E N 0.290 120.129 120.200 -0.600 0.000 2.051 74 E HA -0.138 4.212 4.350 0.001 0.000 0.192 74 E C 1.501 177.379 176.600 -1.203 0.000 0.991 74 E CA 1.041 57.001 56.400 -0.733 0.000 0.799 74 E CB -0.021 29.380 29.700 -0.498 0.000 0.748 74 E HN 0.354 nan 8.360 nan 0.000 0.449 75 N N 0.092 118.104 118.700 -1.146 0.000 2.571 75 N HA -0.080 4.660 4.740 0.001 0.000 0.189 75 N C -0.329 174.471 175.510 -1.184 0.000 1.154 75 N CA 0.550 52.787 53.050 -1.355 0.000 0.907 75 N CB 0.157 37.503 38.487 -1.902 0.000 0.977 75 N HN 0.107 nan 8.380 nan 0.000 0.449 76 F N -2.154 117.458 119.950 -0.563 0.000 2.926 76 F HA -0.223 4.305 4.527 0.001 0.000 0.288 76 F C 0.714 176.474 175.800 -0.066 0.000 0.756 76 F CA -0.327 57.523 58.000 -0.250 0.000 1.292 76 F CB -2.729 36.187 39.000 -0.139 0.000 1.482 76 F HN -0.028 nan 8.300 nan 0.000 0.400 77 F N 0.384 120.316 119.950 -0.030 0.000 2.325 77 F HA 0.151 4.678 4.527 0.001 0.000 0.299 77 F C 1.671 177.395 175.800 -0.127 0.000 1.090 77 F CA 0.742 58.696 58.000 -0.076 0.000 1.392 77 F CB -0.244 38.663 39.000 -0.156 0.000 1.053 77 F HN 0.140 nan 8.300 nan 0.000 0.521 78 I N -0.655 119.919 120.570 0.006 0.000 2.569 78 I HA 0.618 4.788 4.170 0.001 0.000 0.296 78 I C -0.493 175.612 176.117 -0.021 0.000 1.028 78 I CA -1.191 60.047 61.300 -0.103 0.000 1.082 78 I CB 2.453 40.219 38.000 -0.390 0.000 1.264 78 I HN -0.033 nan 8.210 nan 0.000 0.429 79 I N 1.587 122.192 120.570 0.058 0.000 3.264 79 I HA 0.735 4.906 4.170 0.001 0.000 0.315 79 I C -2.900 173.226 176.117 0.015 0.000 1.154 79 I CA -2.877 58.490 61.300 0.112 0.000 0.962 79 I CB 2.078 40.197 38.000 0.199 0.000 1.265 79 I HN 0.265 nan 8.210 nan 0.000 0.463 80 P HA 0.111 nan 4.420 nan 0.000 0.267 80 P C 0.778 177.855 177.300 -0.372 0.000 1.205 80 P CA 0.255 62.981 63.100 -0.623 0.000 0.765 80 P CB 0.913 31.968 31.700 -1.074 0.000 0.828 81 G N 2.454 111.102 108.800 -0.253 0.000 2.470 81 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 81 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 81 G C 1.528 176.403 174.900 -0.042 0.000 1.121 81 G CA 0.990 46.043 45.100 -0.078 0.000 0.766 81 G HN 0.560 nan 8.290 nan 0.000 0.553 82 E N 0.555 120.689 120.200 -0.109 0.000 2.106 82 E HA -0.120 4.230 4.350 0.001 0.000 0.192 82 E C 2.100 178.803 176.600 0.171 0.000 0.984 82 E CA 0.978 57.383 56.400 0.008 0.000 0.806 82 E CB -0.767 28.922 29.700 -0.019 0.000 0.750 82 E HN 0.494 nan 8.360 nan 0.000 0.458 83 Y N 0.625 120.924 120.300 -0.001 0.000 2.256 83 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 83 Y C 2.104 178.052 175.900 0.080 0.000 1.155 83 Y CA 1.120 59.225 58.100 0.009 0.000 1.203 83 Y CB -0.877 37.579 38.460 -0.007 0.000 0.980 83 Y HN 0.322 nan 8.280 nan 0.000 0.530 84 N N 0.724 119.572 118.700 0.246 0.000 2.421 84 N HA -0.080 4.661 4.740 0.001 0.000 0.201 84 N C -0.350 175.270 175.510 0.183 0.000 1.198 84 N CA 0.020 53.199 53.050 0.214 0.000 0.838 84 N CB -0.297 38.285 38.487 0.157 0.000 1.011 84 N HN 0.028 nan 8.380 nan 0.000 0.463 85 N N 0.493 119.305 118.700 0.186 0.000 2.462 85 N HA 0.377 5.118 4.740 0.001 0.000 0.242 85 N C -1.131 174.490 175.510 0.186 0.000 1.010 85 N CA 0.297 53.436 53.050 0.149 0.000 0.939 85 N CB 0.793 39.349 38.487 0.116 0.000 1.127 85 N HN 0.338 nan 8.380 nan 0.000 0.509 86 S N 0.835 116.623 115.700 0.147 0.000 2.727 86 S HA 0.275 4.746 4.470 0.001 0.000 0.278 86 S C 0.064 174.693 174.600 0.048 0.000 1.186 86 S CA -0.544 57.732 58.200 0.126 0.000 0.836 86 S CB 0.841 64.121 63.200 0.133 0.000 1.186 86 S HN 0.191 nan 8.310 nan 0.000 0.499 87 T N 1.801 116.359 114.554 0.007 0.000 3.327 87 T HA 0.416 4.766 4.350 0.001 0.000 0.241 87 T C 0.123 174.797 174.700 -0.043 0.000 0.907 87 T CA -0.087 62.006 62.100 -0.011 0.000 0.931 87 T CB -1.127 67.734 68.868 -0.011 0.000 1.112 87 T HN 0.503 nan 8.240 nan 0.000 0.589 91 R N 1.504 121.754 120.500 -0.417 0.000 2.237 91 R HA -0.073 4.268 4.340 0.001 0.000 0.219 91 R C -0.134 175.827 176.300 -0.565 0.000 1.080 91 R CA 1.266 57.053 56.100 -0.522 0.000 0.995 91 R CB -0.312 29.588 30.300 -0.666 0.000 0.875 91 R HN 0.524 nan 8.270 nan 0.000 0.462 92 Y N 1.121 121.333 120.300 -0.147 0.000 2.625 92 Y HA 0.364 4.914 4.550 0.001 0.000 0.285 92 Y C 1.752 177.451 175.900 -0.335 0.000 1.168 92 Y CA -0.684 57.335 58.100 -0.134 0.000 1.250 92 Y CB 0.482 38.953 38.460 0.017 0.000 1.130 92 Y HN -0.007 nan 8.280 nan 0.000 0.526 93 S N 0.583 116.125 115.700 -0.264 0.000 2.392 93 S HA -0.265 4.206 4.470 0.001 0.000 0.225 93 S C 2.129 176.678 174.600 -0.085 0.000 1.041 93 S CA 1.689 59.728 58.200 -0.268 0.000 1.100 93 S CB -0.213 62.890 63.200 -0.161 0.000 1.029 93 S HN 0.503 nan 8.310 nan 0.000 0.424 94 R N 1.090 121.573 120.500 -0.028 0.000 2.200 94 R HA 0.017 4.358 4.340 0.001 0.000 0.234 94 R C 1.961 178.275 176.300 0.022 0.000 1.127 94 R CA 1.071 57.181 56.100 0.017 0.000 0.989 94 R CB -0.417 29.883 30.300 0.001 0.000 0.869 94 R HN 0.505 nan 8.270 nan 0.000 0.459 95 N N -0.528 118.197 118.700 0.040 0.000 2.381 95 N HA -0.123 4.617 4.740 0.001 0.000 0.182 95 N C 0.959 176.405 175.510 -0.108 0.000 1.025 95 N CA 0.496 53.509 53.050 -0.062 0.000 0.888 95 N CB 0.019 38.579 38.487 0.121 0.000 0.965 95 N HN 0.071 nan 8.380 nan 0.000 0.438 96 F N 1.332 121.237 119.950 -0.076 0.000 2.206 96 F HA 0.031 4.558 4.527 0.001 0.000 0.298 96 F C 2.035 177.817 175.800 -0.031 0.000 1.090 96 F CA 0.483 58.508 58.000 0.042 0.000 1.323 96 F CB -0.710 38.361 39.000 0.118 0.000 1.028 96 F HN -0.003 nan 8.300 nan 0.000 0.492 97 L N -0.886 120.441 121.223 0.175 0.000 2.187 97 L HA -0.266 4.075 4.340 0.001 0.000 0.213 97 L C 2.587 179.334 176.870 -0.206 0.000 1.100 97 L CA 1.619 56.512 54.840 0.087 0.000 0.765 97 L CB -1.017 41.163 42.059 0.201 0.000 0.904 97 L HN 0.318 nan 8.230 nan 0.000 0.437 98 H N 0.081 118.976 119.070 -0.292 0.000 2.276 98 H HA -0.205 4.351 4.556 0.001 0.000 0.301 98 H C 2.385 177.576 175.328 -0.228 0.000 1.073 98 H CA 2.212 58.077 56.048 -0.305 0.000 1.311 98 H CB -0.029 29.491 29.762 -0.403 0.000 1.379 98 H HN 0.190 nan 8.280 nan 0.000 0.494 99 Y N 1.457 121.581 120.300 -0.294 0.000 2.165 99 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 99 Y C 2.983 178.650 175.900 -0.388 0.000 1.155 99 Y CA 1.220 58.982 58.100 -0.565 0.000 1.164 99 Y CB -0.938 37.130 38.460 -0.653 0.000 0.978 99 Y HN 0.334 nan 8.280 nan 0.000 0.513 100 Q N -0.278 119.444 119.800 -0.129 0.000 2.096 100 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 100 Q C 2.360 178.284 176.000 -0.125 0.000 0.982 100 Q CA 1.940 57.711 55.803 -0.052 0.000 0.850 100 Q CB -0.350 28.506 28.738 0.196 0.000 0.901 100 Q HN 0.413 nan 8.270 nan 0.000 0.422 101 S N -0.011 115.424 115.700 -0.441 0.000 2.420 101 S HA -0.159 4.311 4.470 0.001 0.000 0.237 101 S C 0.982 175.406 174.600 -0.293 0.000 1.023 101 S CA 1.166 59.077 58.200 -0.482 0.000 0.991 101 S CB -0.188 62.568 63.200 -0.740 0.000 0.792 101 S HN 0.407 nan 8.310 nan 0.000 0.488 102 Y N 0.626 120.750 120.300 -0.292 0.000 2.468 102 Y HA 0.379 4.929 4.550 0.001 0.000 0.268 102 Y C 1.591 176.956 175.900 -0.891 0.000 1.177 102 Y CA -0.190 57.737 58.100 -0.289 0.000 1.265 102 Y CB -0.056 38.346 38.460 -0.098 0.000 1.103 102 Y HN 0.278 nan 8.280 nan 0.000 0.522 103 G N 0.469 108.598 108.800 -1.118 0.000 2.182 103 G HA2 -0.096 3.864 3.960 0.001 0.000 0.248 103 G HA3 -0.096 3.864 3.960 0.001 0.000 0.248 103 G C 0.007 174.563 174.900 -0.574 0.000 1.042 103 G CA 0.082 44.330 45.100 -1.421 0.000 0.775 103 G HN 0.622 nan 8.290 nan 0.000 0.501 104 A N -0.479 122.075 122.820 -0.443 0.000 2.337 104 A HA 0.761 5.082 4.320 0.001 0.000 0.331 104 A C 0.219 177.299 177.584 -0.840 0.000 1.137 104 A CA -0.468 51.278 52.037 -0.484 0.000 0.807 104 A CB 0.978 19.750 19.000 -0.381 0.000 1.250 104 A HN 0.529 nan 8.150 nan 0.000 0.468 105 N N 2.375 120.467 118.700 -1.014 0.000 2.420 105 N HA 0.148 4.889 4.740 0.001 0.000 0.262 105 N C -1.516 173.519 175.510 -0.793 0.000 1.144 105 N CA -1.904 50.356 53.050 -1.316 0.000 0.952 105 N CB 1.177 39.167 38.487 -0.828 0.000 1.081 105 N HN 0.312 nan 8.380 nan 0.000 0.480 106 P HA -0.156 nan 4.420 nan 0.000 0.218 106 P C 1.362 178.090 177.300 -0.954 0.000 1.148 106 P CA 0.855 63.360 63.100 -0.991 0.000 0.822 106 P CB 0.456 31.356 31.700 -1.333 0.000 0.784 107 V N 0.267 119.847 119.914 -0.557 0.000 2.343 107 V HA -0.210 3.911 4.120 0.001 0.000 0.247 107 V C 2.844 178.784 176.094 -0.257 0.000 1.051 107 V CA 1.526 63.672 62.300 -0.256 0.000 1.036 107 V CB -1.148 30.632 31.823 -0.071 0.000 0.654 107 V HN 0.018 nan 8.190 nan 0.000 0.451 108 L N -0.682 120.359 121.223 -0.303 0.000 2.027 108 L HA -0.132 4.209 4.340 0.001 0.000 0.206 108 L C 2.484 179.169 176.870 -0.308 0.000 1.074 108 L CA 1.081 55.767 54.840 -0.256 0.000 0.745 108 L CB -0.694 41.218 42.059 -0.245 0.000 0.898 108 L HN 0.184 nan 8.230 nan 0.000 0.433 109 V N -0.335 119.306 119.914 -0.454 0.000 2.233 109 V HA -0.334 3.786 4.120 0.001 0.000 0.247 109 V C 2.455 178.269 176.094 -0.468 0.000 1.050 109 V CA 2.050 64.026 62.300 -0.539 0.000 1.010 109 V CB -0.553 30.680 31.823 -0.984 0.000 0.637 109 V HN 0.444 nan 8.190 nan 0.000 0.444 110 Q N 0.023 119.537 119.800 -0.477 0.000 2.297 110 Q HA -0.243 4.098 4.340 0.001 0.000 0.208 110 Q C 1.654 177.534 176.000 -0.199 0.000 0.981 110 Q CA 2.122 57.753 55.803 -0.286 0.000 0.876 110 Q CB -0.416 28.272 28.738 -0.084 0.000 0.921 110 Q HN 0.738 nan 8.270 nan 0.000 0.446 111 D N -1.103 119.188 120.400 -0.181 0.000 2.240 111 D HA -0.016 4.625 4.640 0.001 0.000 0.206 111 D C 1.286 177.515 176.300 -0.119 0.000 0.963 111 D CA 0.687 54.616 54.000 -0.119 0.000 0.863 111 D CB 0.244 40.985 40.800 -0.098 0.000 0.973 111 D HN 0.158 nan 8.370 nan 0.000 0.501 112 K N -0.077 120.230 120.400 -0.154 0.000 2.103 112 K HA -0.020 4.301 4.320 0.001 0.000 0.204 112 K C 2.099 178.633 176.600 -0.110 0.000 1.052 112 K CA 0.553 56.760 56.287 -0.133 0.000 0.945 112 K CB 0.014 32.417 32.500 -0.160 0.000 0.722 112 K HN 0.258 nan 8.250 nan 0.000 0.443 113 L N 1.019 122.165 121.223 -0.128 0.000 2.093 113 L HA -0.157 4.184 4.340 0.001 0.000 0.208 113 L C 2.579 179.408 176.870 -0.067 0.000 1.085 113 L CA 1.145 55.931 54.840 -0.091 0.000 0.755 113 L CB -0.353 41.636 42.059 -0.116 0.000 0.904 113 L HN 0.155 nan 8.230 nan 0.000 0.435 114 K N 0.380 120.732 120.400 -0.081 0.000 2.057 114 K HA -0.133 4.188 4.320 0.001 0.000 0.207 114 K C 1.422 178.009 176.600 -0.022 0.000 1.049 114 K CA 1.361 57.620 56.287 -0.047 0.000 0.931 114 K CB 0.101 32.575 32.500 -0.045 0.000 0.714 114 K HN 0.305 nan 8.250 nan 0.000 0.440 115 N N 0.257 118.939 118.700 -0.031 0.000 2.383 115 N HA 0.048 4.788 4.740 0.001 0.000 0.192 115 N C -0.331 175.173 175.510 -0.009 0.000 1.141 115 N CA 0.245 53.284 53.050 -0.018 0.000 0.851 115 N CB 0.589 39.059 38.487 -0.028 0.000 0.976 115 N HN 0.143 nan 8.380 nan 0.000 0.465 116 A N 0.810 123.626 122.820 -0.007 0.000 2.279 116 A HA 0.500 4.821 4.320 0.001 0.000 0.303 116 A C 0.255 177.862 177.584 0.039 0.000 1.108 116 A CA -0.506 51.540 52.037 0.015 0.000 0.830 116 A CB 1.101 20.108 19.000 0.013 0.000 1.106 116 A HN 0.106 nan 8.150 nan 0.000 0.493 117 K N 1.490 121.929 120.400 0.065 0.000 2.541 117 K HA 0.576 4.897 4.320 0.001 0.000 0.250 117 K C -1.965 174.703 176.600 0.113 0.000 0.950 117 K CA -0.378 55.956 56.287 0.078 0.000 0.805 117 K CB 1.687 34.233 32.500 0.077 0.000 1.166 117 K HN 0.437 nan 8.250 nan 0.000 0.430 118 V N 3.625 123.600 119.914 0.103 0.000 2.581 118 V HA 0.423 4.543 4.120 0.001 0.000 0.303 118 V C -0.461 175.691 176.094 0.096 0.000 1.041 118 V CA -0.947 61.430 62.300 0.129 0.000 0.907 118 V CB 1.896 33.788 31.823 0.115 0.000 0.994 118 V HN 0.544 nan 8.190 nan 0.000 0.442 119 V N 5.234 125.216 119.914 0.113 0.000 2.398 119 V HA 0.447 4.568 4.120 0.001 0.000 0.286 119 V C -0.497 175.583 176.094 -0.023 0.000 1.026 119 V CA -0.382 61.905 62.300 -0.022 0.000 0.868 119 V CB 1.558 33.244 31.823 -0.228 0.000 0.982 119 V HN 0.646 nan 8.190 nan 0.000 0.443 120 I N 6.237 126.776 120.570 -0.051 0.000 2.337 120 I HA 0.295 4.466 4.170 0.001 0.000 0.285 120 I C -0.280 175.786 176.117 -0.086 0.000 1.041 120 I CA -0.200 61.084 61.300 -0.027 0.000 1.199 120 I CB 1.254 39.252 38.000 -0.003 0.000 1.370 120 I HN 0.388 nan 8.210 nan 0.000 0.470 121 L N 7.252 128.412 121.223 -0.105 0.000 2.328 121 L HA 0.758 5.099 4.340 0.001 0.000 0.280 121 L C 0.379 177.204 176.870 -0.075 0.000 1.111 121 L CA -0.059 54.688 54.840 -0.155 0.000 0.909 121 L CB -0.411 41.508 42.059 -0.234 0.000 1.277 121 L HN 0.708 nan 8.230 nan 0.000 0.433 122 G N 3.257 112.023 108.800 -0.057 0.000 3.393 122 G HA2 -0.127 3.834 3.960 0.001 0.000 0.676 122 G HA3 -0.127 3.834 3.960 0.001 0.000 0.676 122 G C -0.215 174.691 174.900 0.010 0.000 1.224 122 G CA -0.470 44.618 45.100 -0.019 0.000 1.109 122 G HN 0.587 nan 8.290 nan 0.000 0.519 123 C N 3.482 122.800 119.300 0.029 0.000 2.336 123 C HA 0.614 5.074 4.460 0.001 0.000 0.332 123 C C 2.002 177.049 174.990 0.095 0.000 1.375 123 C CA 0.112 59.166 59.018 0.060 0.000 1.785 123 C CB -1.052 26.738 27.740 0.082 0.000 2.407 123 C HN 1.124 nan 8.230 nan 0.000 0.562 124 G N 1.034 109.883 108.800 0.081 0.000 2.711 124 G HA2 0.366 4.327 3.960 0.001 0.000 0.186 124 G HA3 0.366 4.327 3.960 0.001 0.000 0.186 124 G C 1.342 176.298 174.900 0.093 0.000 1.635 124 G CA 0.636 45.799 45.100 0.106 0.000 1.065 124 G HN 0.425 nan 8.290 nan 0.000 0.545 125 G N -0.530 108.345 108.800 0.125 0.000 2.394 125 G HA2 -0.051 3.909 3.960 0.001 0.000 0.214 125 G HA3 -0.051 3.909 3.960 0.001 0.000 0.214 125 G C 1.741 176.712 174.900 0.118 0.000 1.176 125 G CA 0.975 46.143 45.100 0.114 0.000 0.786 125 G HN 0.311 nan 8.290 nan 0.000 0.533 126 I N 1.815 122.474 120.570 0.148 0.000 2.133 126 I HA 0.027 4.197 4.170 0.001 0.000 0.238 126 I C 3.089 179.262 176.117 0.094 0.000 1.074 126 I CA 1.335 62.711 61.300 0.126 0.000 1.342 126 I CB -0.930 37.147 38.000 0.130 0.000 1.053 126 I HN 0.167 nan 8.210 nan 0.000 0.404 127 G N 0.370 109.212 108.800 0.070 0.000 2.505 127 G HA2 -0.356 3.605 3.960 0.001 0.000 0.220 127 G HA3 -0.356 3.605 3.960 0.001 0.000 0.220 127 G C 1.664 176.578 174.900 0.024 0.000 1.145 127 G CA 1.170 46.298 45.100 0.046 0.000 0.761 127 G HN 0.397 nan 8.290 nan 0.000 0.571 128 N N 0.101 118.800 118.700 -0.003 0.000 2.013 128 N HA -0.155 4.586 4.740 0.001 0.000 0.195 128 N C 1.994 177.460 175.510 -0.073 0.000 1.051 128 N CA 1.624 54.616 53.050 -0.097 0.000 0.851 128 N CB -0.319 38.051 38.487 -0.194 0.000 1.044 128 N HN 0.450 nan 8.380 nan 0.000 0.422 129 H N -0.013 119.008 119.070 -0.081 0.000 2.387 129 H HA -0.017 4.540 4.556 0.001 0.000 0.299 129 H C 2.143 177.450 175.328 -0.035 0.000 1.090 129 H CA 1.240 57.250 56.048 -0.063 0.000 1.332 129 H CB 0.020 29.748 29.762 -0.056 0.000 1.386 129 H HN -0.002 nan 8.280 nan 0.000 0.516 130 V N 0.130 120.109 119.914 0.108 0.000 2.261 130 V HA -0.289 3.832 4.120 0.001 0.000 0.246 130 V C 2.502 178.623 176.094 0.044 0.000 1.047 130 V CA 1.942 64.285 62.300 0.073 0.000 1.015 130 V CB -0.743 31.123 31.823 0.072 0.000 0.642 130 V HN 0.641 nan 8.190 nan 0.000 0.446 131 S N 0.298 116.013 115.700 0.025 0.000 2.374 131 S HA -0.210 4.260 4.470 0.001 0.000 0.227 131 S C 1.946 176.546 174.600 0.001 0.000 1.037 131 S CA 1.793 60.001 58.200 0.015 0.000 1.024 131 S CB -0.941 62.261 63.200 0.003 0.000 0.861 131 S HN 0.339 nan 8.310 nan 0.000 0.456 132 V N 2.720 122.613 119.914 -0.035 0.000 2.255 132 V HA -0.179 3.942 4.120 0.001 0.000 0.247 132 V C 2.505 178.591 176.094 -0.014 0.000 1.051 132 V CA 2.065 64.332 62.300 -0.054 0.000 1.018 132 V CB -0.959 30.778 31.823 -0.143 0.000 0.641 132 V HN 0.497 nan 8.190 nan 0.000 0.445 133 I N -0.397 120.174 120.570 0.003 0.000 2.286 133 I HA -0.248 3.922 4.170 0.001 0.000 0.248 133 I C 2.356 178.503 176.117 0.051 0.000 1.115 133 I CA 1.549 62.867 61.300 0.031 0.000 1.392 133 I CB -0.380 37.646 38.000 0.043 0.000 1.065 133 I HN 0.260 nan 8.210 nan 0.000 0.418 134 L N 0.395 121.649 121.223 0.051 0.000 2.044 134 L HA -0.132 4.209 4.340 0.001 0.000 0.205 134 L C 2.946 179.857 176.870 0.068 0.000 1.075 134 L CA 1.201 56.079 54.840 0.063 0.000 0.747 134 L CB -0.823 41.273 42.059 0.062 0.000 0.903 134 L HN 0.223 nan 8.230 nan 0.000 0.435 135 A N 0.730 123.584 122.820 0.056 0.000 1.865 135 A HA -0.273 4.048 4.320 0.001 0.000 0.217 135 A C 2.411 180.057 177.584 0.104 0.000 1.191 135 A CA 2.699 54.775 52.037 0.065 0.000 0.623 135 A CB -1.230 17.795 19.000 0.041 0.000 0.826 135 A HN 0.528 nan 8.150 nan 0.000 0.444 136 T N -3.407 111.201 114.554 0.090 0.000 2.977 136 T HA -0.044 4.307 4.350 0.001 0.000 0.271 136 T C 1.667 176.504 174.700 0.229 0.000 1.105 136 T CA 1.830 64.003 62.100 0.122 0.000 1.116 136 T CB -0.336 68.569 68.868 0.062 0.000 0.878 136 T HN 0.224 nan 8.240 nan 0.000 0.509 137 S N -0.081 115.730 115.700 0.186 0.000 2.524 137 S HA 0.467 4.938 4.470 0.001 0.000 0.216 137 S C 1.718 176.343 174.600 0.041 0.000 0.987 137 S CA 0.364 58.676 58.200 0.187 0.000 0.909 137 S CB 0.038 63.316 63.200 0.130 0.000 0.781 137 S HN 0.968 nan 8.310 nan 0.000 0.521 138 G N 1.178 110.019 108.800 0.068 0.000 2.255 138 G HA2 -0.167 3.793 3.960 0.001 0.000 0.196 138 G HA3 -0.167 3.793 3.960 0.001 0.000 0.196 138 G C 0.159 175.033 174.900 -0.044 0.000 0.998 138 G CA -0.585 44.440 45.100 -0.126 0.000 0.656 138 G HN 0.426 nan 8.290 nan 0.000 0.490 139 I N 2.663 123.234 120.570 0.003 0.000 2.943 139 I HA 0.125 4.296 4.170 0.001 0.000 0.296 139 I C 1.984 178.118 176.117 0.028 0.000 1.220 139 I CA 1.067 62.377 61.300 0.016 0.000 1.409 139 I CB 0.781 38.807 38.000 0.042 0.000 1.374 139 I HN 0.201 nan 8.210 nan 0.000 0.545 140 G N 5.681 114.491 108.800 0.017 0.000 2.559 140 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 140 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 140 G C 0.547 175.466 174.900 0.033 0.000 1.126 140 G CA 0.308 45.424 45.100 0.027 0.000 0.778 140 G HN 0.709 nan 8.290 nan 0.000 0.543 141 E N -0.472 119.749 120.200 0.036 0.000 2.307 141 E HA 0.452 4.803 4.350 0.001 0.000 0.280 141 E C -1.455 175.169 176.600 0.040 0.000 0.900 141 E CA -0.585 55.837 56.400 0.036 0.000 0.790 141 E CB 1.525 31.246 29.700 0.035 0.000 1.261 141 E HN 0.033 nan 8.360 nan 0.000 0.405 142 I N 4.713 125.303 120.570 0.033 0.000 2.465 142 I HA 0.413 4.583 4.170 0.001 0.000 0.291 142 I C -0.743 175.382 176.117 0.014 0.000 1.014 142 I CA -1.028 60.290 61.300 0.029 0.000 1.093 142 I CB 1.628 39.645 38.000 0.028 0.000 1.267 142 I HN 0.432 nan 8.210 nan 0.000 0.431 143 I N 6.881 127.452 120.570 0.001 0.000 2.382 143 I HA 0.311 4.482 4.170 0.001 0.000 0.285 143 I C -0.329 175.760 176.117 -0.047 0.000 1.007 143 I CA -0.063 61.222 61.300 -0.025 0.000 1.142 143 I CB 1.210 39.185 38.000 -0.041 0.000 1.289 143 I HN 0.290 nan 8.210 nan 0.000 0.453 144 L N 7.067 128.269 121.223 -0.036 0.000 2.290 144 L HA 0.528 4.869 4.340 0.001 0.000 0.284 144 L C -0.377 176.455 176.870 -0.063 0.000 1.078 144 L CA -0.212 54.606 54.840 -0.037 0.000 0.815 144 L CB 0.522 42.577 42.059 -0.007 0.000 1.162 144 L HN 0.444 nan 8.230 nan 0.000 0.435 145 I N 3.503 124.022 120.570 -0.086 0.000 2.439 145 I HA 0.469 4.640 4.170 0.001 0.000 0.285 145 I C -0.955 175.111 176.117 -0.085 0.000 1.021 145 I CA -0.225 61.008 61.300 -0.111 0.000 1.091 145 I CB 1.785 39.672 38.000 -0.189 0.000 1.242 145 I HN 0.591 nan 8.210 nan 0.000 0.439 146 D N 4.143 124.504 120.400 -0.066 0.000 2.766 146 D HA 0.110 4.750 4.640 0.001 0.000 0.244 146 D C -1.180 175.092 176.300 -0.045 0.000 1.198 146 D CA -0.390 53.582 54.000 -0.047 0.000 0.739 146 D CB 1.906 42.697 40.800 -0.014 0.000 1.379 146 D HN 0.490 nan 8.370 nan 0.000 0.437 147 N N 1.115 119.788 118.700 -0.045 0.000 2.365 147 N HA 0.170 4.911 4.740 0.001 0.000 0.257 147 N C -1.234 174.250 175.510 -0.043 0.000 1.287 147 N CA -0.219 52.803 53.050 -0.046 0.000 0.882 147 N CB 0.466 38.922 38.487 -0.051 0.000 1.250 147 N HN 0.192 nan 8.380 nan 0.000 0.507 148 D N -0.040 120.339 120.400 -0.035 0.000 2.440 148 D HA 0.359 5.000 4.640 0.001 0.000 0.258 148 D C -0.223 176.049 176.300 -0.047 0.000 1.092 148 D CA -0.104 53.873 54.000 -0.037 0.000 1.016 148 D CB 1.065 41.851 40.800 -0.024 0.000 1.141 148 D HN 0.067 nan 8.370 nan 0.000 0.552 149 Q N -0.296 119.470 119.800 -0.057 0.000 2.399 149 Q HA 0.540 4.880 4.340 0.001 0.000 0.276 149 Q C -0.517 175.419 176.000 -0.107 0.000 1.098 149 Q CA -0.589 55.160 55.803 -0.090 0.000 0.827 149 Q CB 2.091 30.782 28.738 -0.079 0.000 1.386 149 Q HN 0.309 nan 8.270 nan 0.000 0.443 150 I N 1.785 122.240 120.570 -0.190 0.000 2.533 150 I HA 0.095 4.265 4.170 0.001 0.000 0.284 150 I C 0.237 176.288 176.117 -0.110 0.000 1.109 150 I CA 0.195 61.364 61.300 -0.218 0.000 1.412 150 I CB 0.346 38.060 38.000 -0.475 0.000 1.396 150 I HN 0.420 nan 8.210 nan 0.000 0.543 151 E N 4.476 124.649 120.200 -0.045 0.000 2.222 151 E HA 0.176 4.527 4.350 0.001 0.000 0.267 151 E C 0.423 177.024 176.600 0.002 0.000 0.963 151 E CA -0.635 55.753 56.400 -0.020 0.000 0.837 151 E CB 1.246 30.944 29.700 -0.003 0.000 1.183 151 E HN 0.678 nan 8.360 nan 0.000 0.403 152 N N -0.057 118.644 118.700 0.002 0.000 2.205 152 N HA -0.214 4.527 4.740 0.001 0.000 0.186 152 N C 1.403 176.932 175.510 0.033 0.000 1.015 152 N CA 1.662 54.721 53.050 0.015 0.000 0.862 152 N CB -0.310 38.182 38.487 0.008 0.000 0.986 152 N HN 0.416 nan 8.380 nan 0.000 0.429 153 T N -1.422 113.151 114.554 0.031 0.000 2.915 153 T HA -0.040 4.311 4.350 0.001 0.000 0.269 153 T C 1.456 176.193 174.700 0.062 0.000 1.071 153 T CA 0.879 63.002 62.100 0.039 0.000 1.132 153 T CB -0.339 68.547 68.868 0.029 0.000 0.878 153 T HN 0.198 nan 8.240 nan 0.000 0.479 154 N N 1.685 120.435 118.700 0.084 0.000 2.364 154 N HA 0.063 4.803 4.740 0.001 0.000 0.183 154 N C 1.436 177.038 175.510 0.154 0.000 1.022 154 N CA 0.503 53.635 53.050 0.137 0.000 0.883 154 N CB -0.568 38.039 38.487 0.201 0.000 0.965 154 N HN 0.442 nan 8.380 nan 0.000 0.438 155 L N 0.514 121.813 121.223 0.127 0.000 2.700 155 L HA -0.035 4.306 4.340 0.001 0.000 0.240 155 L C 1.324 178.234 176.870 0.066 0.000 1.162 155 L CA 0.544 55.452 54.840 0.113 0.000 0.874 155 L CB -0.464 41.649 42.059 0.090 0.000 1.001 155 L HN 0.124 nan 8.230 nan 0.000 0.447 156 T N -1.327 113.260 114.554 0.055 0.000 3.010 156 T HA 0.036 4.386 4.350 0.001 0.000 0.252 156 T C 1.916 176.619 174.700 0.006 0.000 1.047 156 T CA 0.655 62.772 62.100 0.029 0.000 1.140 156 T CB 0.202 69.091 68.868 0.034 0.000 0.885 156 T HN 0.380 nan 8.240 nan 0.000 0.464 157 R N 0.918 121.426 120.500 0.014 0.000 2.221 157 R HA 0.235 4.576 4.340 0.001 0.000 0.195 157 R C 0.726 177.035 176.300 0.015 0.000 0.956 157 R CA 0.069 56.168 56.100 -0.002 0.000 1.064 157 R CB 0.181 30.477 30.300 -0.006 0.000 1.049 157 R HN 0.330 nan 8.270 nan 0.000 0.534 158 Q N 2.390 122.177 119.800 -0.020 0.000 3.004 158 Q HA 0.055 4.395 4.340 0.001 0.000 0.256 158 Q C 1.010 176.839 176.000 -0.285 0.000 1.387 158 Q CA -0.077 55.605 55.803 -0.202 0.000 0.962 158 Q CB 0.954 29.564 28.738 -0.214 0.000 1.676 158 Q HN 0.045 nan 8.270 nan 0.000 0.568 159 V N 2.401 122.199 119.914 -0.193 0.000 2.613 159 V HA -0.276 3.845 4.120 0.001 0.000 0.259 159 V C 1.407 177.360 176.094 -0.236 0.000 1.099 159 V CA 1.857 64.041 62.300 -0.194 0.000 1.115 159 V CB -0.086 31.557 31.823 -0.299 0.000 0.686 159 V HN 0.705 nan 8.190 nan 0.000 0.481 160 L N -1.187 119.808 121.223 -0.381 0.000 2.567 160 L HA 0.213 4.554 4.340 0.001 0.000 0.225 160 L C 0.203 177.057 176.870 -0.026 0.000 1.119 160 L CA -0.232 54.454 54.840 -0.256 0.000 0.871 160 L CB -0.136 41.742 42.059 -0.301 0.000 1.036 160 L HN 0.210 nan 8.230 nan 0.000 0.459 161 F N 0.254 120.191 119.950 -0.021 0.000 2.399 161 F HA 0.375 4.903 4.527 0.001 0.000 0.334 161 F C 0.857 176.650 175.800 -0.012 0.000 1.097 161 F CA -1.696 56.296 58.000 -0.013 0.000 1.076 161 F CB 1.248 40.245 39.000 -0.006 0.000 1.162 161 F HN -0.154 nan 8.300 nan 0.000 0.495 162 S N 0.976 116.793 115.700 0.195 0.000 2.689 162 S HA 0.426 4.897 4.470 0.001 0.000 0.306 162 S C 0.655 175.290 174.600 0.059 0.000 1.104 162 S CA -0.783 57.474 58.200 0.095 0.000 0.973 162 S CB 1.705 64.941 63.200 0.059 0.000 1.121 162 S HN 0.619 nan 8.310 nan 0.000 0.523 163 E N 0.717 120.938 120.200 0.035 0.000 2.118 163 E HA -0.153 4.198 4.350 0.001 0.000 0.195 163 E C 1.735 178.332 176.600 -0.005 0.000 0.992 163 E CA 1.628 58.036 56.400 0.015 0.000 0.804 163 E CB -0.811 28.896 29.700 0.012 0.000 0.741 163 E HN 0.945 nan 8.360 nan 0.000 0.458 164 D N 1.430 121.828 120.400 -0.003 0.000 2.371 164 D HA -0.088 4.553 4.640 0.001 0.000 0.234 164 D C 1.027 177.306 176.300 -0.035 0.000 1.049 164 D CA 0.827 54.818 54.000 -0.016 0.000 0.907 164 D CB -0.290 40.505 40.800 -0.008 0.000 0.891 164 D HN 0.054 nan 8.370 nan 0.000 0.531 165 D N -0.793 119.577 120.400 -0.051 0.000 2.407 165 D HA 0.127 4.768 4.640 0.001 0.000 0.208 165 D C 1.101 177.296 176.300 -0.176 0.000 1.083 165 D CA -0.135 53.794 54.000 -0.117 0.000 0.844 165 D CB 0.579 41.296 40.800 -0.139 0.000 0.967 165 D HN 0.382 nan 8.370 nan 0.000 0.506 166 V N 0.571 120.414 119.914 -0.118 0.000 2.814 166 V HA 0.260 4.380 4.120 0.001 0.000 0.307 166 V C 1.592 177.620 176.094 -0.109 0.000 1.089 166 V CA 1.734 63.967 62.300 -0.112 0.000 1.212 166 V CB 0.647 32.435 31.823 -0.058 0.000 0.912 166 V HN 0.590 nan 8.190 nan 0.000 0.497 167 G N 4.357 113.090 108.800 -0.111 0.000 2.234 167 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 167 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 167 G C 0.352 175.190 174.900 -0.104 0.000 0.987 167 G CA 0.649 45.694 45.100 -0.090 0.000 0.625 167 G HN 0.800 nan 8.290 nan 0.000 0.532 168 K N 0.531 120.844 120.400 -0.144 0.000 2.098 168 K HA 0.392 4.713 4.320 0.001 0.000 0.244 168 K C 0.052 176.557 176.600 -0.159 0.000 1.014 168 K CA -0.846 55.357 56.287 -0.140 0.000 0.917 168 K CB 0.342 32.753 32.500 -0.149 0.000 1.072 168 K HN 0.115 nan 8.250 nan 0.000 0.477 169 N N 2.080 120.710 118.700 -0.116 0.000 2.475 169 N HA -0.009 4.732 4.740 0.001 0.000 0.267 169 N C 0.543 175.987 175.510 -0.110 0.000 1.169 169 N CA 0.274 53.268 53.050 -0.094 0.000 0.947 169 N CB 0.983 39.435 38.487 -0.058 0.000 1.061 169 N HN 0.439 nan 8.380 nan 0.000 0.466 170 K N 0.566 120.913 120.400 -0.088 0.000 2.063 170 K HA -0.157 4.163 4.320 0.001 0.000 0.208 170 K C 1.861 178.516 176.600 0.092 0.000 1.048 170 K CA 1.755 58.040 56.287 -0.003 0.000 0.928 170 K CB -0.119 32.456 32.500 0.125 0.000 0.713 170 K HN 0.678 nan 8.250 nan 0.000 0.442 171 T N -1.029 113.550 114.554 0.040 0.000 2.915 171 T HA -0.144 4.207 4.350 0.001 0.000 0.269 171 T C 1.819 176.538 174.700 0.031 0.000 1.071 171 T CA 1.135 63.258 62.100 0.038 0.000 1.132 171 T CB 0.020 68.891 68.868 0.004 0.000 0.878 171 T HN 0.302 nan 8.240 nan 0.000 0.479 172 E N 0.645 120.849 120.200 0.008 0.000 2.046 172 E HA -0.082 4.268 4.350 0.001 0.000 0.190 172 E C 2.144 178.756 176.600 0.021 0.000 0.982 172 E CA 1.027 57.427 56.400 0.001 0.000 0.800 172 E CB -0.035 29.651 29.700 -0.024 0.000 0.756 172 E HN 0.463 nan 8.360 nan 0.000 0.449 173 V N 1.367 121.297 119.914 0.027 0.000 2.453 173 V HA -0.202 3.919 4.120 0.001 0.000 0.247 173 V C 2.412 178.613 176.094 0.178 0.000 1.048 173 V CA 1.216 63.563 62.300 0.078 0.000 1.049 173 V CB -0.332 31.495 31.823 0.007 0.000 0.672 173 V HN 0.301 nan 8.190 nan 0.000 0.457 174 I N 0.115 120.820 120.570 0.226 0.000 2.252 174 I HA -0.242 3.929 4.170 0.001 0.000 0.245 174 I C 2.591 178.753 176.117 0.074 0.000 1.102 174 I CA 1.732 63.127 61.300 0.157 0.000 1.385 174 I CB -0.344 37.733 38.000 0.128 0.000 1.064 174 I HN 0.276 nan 8.210 nan 0.000 0.414 175 K N 1.765 122.201 120.400 0.060 0.000 2.032 175 K HA -0.253 4.067 4.320 0.001 0.000 0.209 175 K C 2.281 178.898 176.600 0.030 0.000 1.048 175 K CA 2.084 58.392 56.287 0.034 0.000 0.927 175 K CB -0.104 32.410 32.500 0.023 0.000 0.712 175 K HN 0.323 nan 8.250 nan 0.000 0.441 176 R N -0.133 120.387 120.500 0.034 0.000 2.153 176 R HA 0.009 4.350 4.340 0.001 0.000 0.218 176 R C 1.700 178.016 176.300 0.026 0.000 1.072 176 R CA 1.139 57.255 56.100 0.025 0.000 0.990 176 R CB -0.128 30.185 30.300 0.021 0.000 0.889 176 R HN 0.130 nan 8.270 nan 0.000 0.452 177 E N 1.156 121.379 120.200 0.038 0.000 2.208 177 E HA -0.050 4.300 4.350 0.001 0.000 0.193 177 E C 2.002 178.606 176.600 0.007 0.000 0.988 177 E CA 0.822 57.237 56.400 0.025 0.000 0.828 177 E CB -0.001 29.720 29.700 0.036 0.000 0.763 177 E HN 0.440 nan 8.360 nan 0.000 0.478 178 L N 0.102 121.332 121.223 0.011 0.000 2.095 178 L HA -0.072 4.269 4.340 0.001 0.000 0.204 178 L C 2.431 179.308 176.870 0.012 0.000 1.080 178 L CA 0.577 55.421 54.840 0.008 0.000 0.759 178 L CB -0.292 41.774 42.059 0.013 0.000 0.914 178 L HN 0.092 nan 8.230 nan 0.000 0.439 179 L N -0.290 120.942 121.223 0.014 0.000 2.275 179 L HA -0.171 4.170 4.340 0.001 0.000 0.215 179 L C 2.185 179.060 176.870 0.008 0.000 1.119 179 L CA 1.040 55.888 54.840 0.013 0.000 0.790 179 L CB -0.342 41.725 42.059 0.013 0.000 0.919 179 L HN 0.224 nan 8.230 nan 0.000 0.443 180 K N -0.140 120.263 120.400 0.005 0.000 2.459 180 K HA 0.007 4.328 4.320 0.001 0.000 0.193 180 K C 1.660 178.256 176.600 -0.007 0.000 1.030 180 K CA 0.410 56.697 56.287 -0.001 0.000 1.026 180 K CB 0.253 32.753 32.500 -0.000 0.000 0.809 180 K HN 0.325 nan 8.250 nan 0.000 0.504 181 R N -0.483 120.014 120.500 -0.005 0.000 2.316 181 R HA 0.104 4.444 4.340 0.001 0.000 0.201 181 R C 0.170 176.467 176.300 -0.005 0.000 0.888 181 R CA 0.058 56.151 56.100 -0.010 0.000 1.041 181 R CB 0.472 30.766 30.300 -0.011 0.000 1.115 181 R HN -0.078 nan 8.270 nan 0.000 0.559 182 N N 0.077 118.783 118.700 0.009 0.000 2.793 182 N HA -0.005 4.736 4.740 0.001 0.000 0.251 182 N C -0.285 175.241 175.510 0.027 0.000 1.308 182 N CA -0.103 52.961 53.050 0.023 0.000 0.781 182 N CB 1.318 39.842 38.487 0.060 0.000 1.439 182 N HN -0.001 nan 8.380 nan 0.000 0.562 183 S N 1.119 116.829 115.700 0.016 0.000 2.603 183 S HA 0.015 4.485 4.470 0.001 0.000 0.229 183 S C 0.749 175.365 174.600 0.026 0.000 0.972 183 S CA 0.457 58.667 58.200 0.017 0.000 0.935 183 S CB -0.092 63.113 63.200 0.008 0.000 0.769 183 S HN 0.561 nan 8.310 nan 0.000 0.536 184 E N 1.171 121.395 120.200 0.040 0.000 2.476 184 E HA 0.279 4.630 4.350 0.001 0.000 0.191 184 E C 0.525 177.160 176.600 0.060 0.000 1.064 184 E CA -0.057 56.375 56.400 0.053 0.000 0.866 184 E CB -0.064 29.683 29.700 0.077 0.000 0.952 184 E HN 0.834 nan 8.360 nan 0.000 0.492 185 I N -4.052 116.549 120.570 0.052 0.000 3.002 185 I HA 0.530 4.701 4.170 0.001 0.000 0.310 185 I C -0.421 175.717 176.117 0.034 0.000 1.087 185 I CA -1.123 60.206 61.300 0.048 0.000 1.017 185 I CB 2.271 40.304 38.000 0.055 0.000 1.226 185 I HN -0.330 nan 8.210 nan 0.000 0.443 186 S N 2.468 118.187 115.700 0.031 0.000 2.442 186 S HA 0.705 5.176 4.470 0.001 0.000 0.297 186 S C -0.695 173.919 174.600 0.023 0.000 1.131 186 S CA -0.464 57.751 58.200 0.024 0.000 1.092 186 S CB 1.049 64.262 63.200 0.022 0.000 0.998 186 S HN 0.449 nan 8.310 nan 0.000 0.478 187 V N 4.465 124.390 119.914 0.018 0.000 2.487 187 V HA 0.607 4.727 4.120 0.001 0.000 0.298 187 V C -0.281 175.818 176.094 0.009 0.000 1.028 187 V CA -0.686 61.623 62.300 0.015 0.000 0.860 187 V CB 1.833 33.666 31.823 0.016 0.000 0.991 187 V HN 0.892 nan 8.190 nan 0.000 0.427 188 S N 3.221 118.923 115.700 0.003 0.000 2.600 188 S HA 0.740 5.211 4.470 0.001 0.000 0.300 188 S C -0.804 173.788 174.600 -0.013 0.000 1.087 188 S CA -0.976 57.222 58.200 -0.005 0.000 0.965 188 S CB 2.234 65.430 63.200 -0.006 0.000 1.089 188 S HN 0.784 nan 8.310 nan 0.000 0.496 189 E N 0.671 120.860 120.200 -0.018 0.000 2.277 189 E HA 0.594 4.945 4.350 0.001 0.000 0.266 189 E C -1.198 175.379 176.600 -0.039 0.000 0.901 189 E CA -0.771 55.613 56.400 -0.026 0.000 0.782 189 E CB 1.560 31.248 29.700 -0.020 0.000 1.228 189 E HN 0.319 nan 8.360 nan 0.000 0.424 190 I N 1.748 122.286 120.570 -0.054 0.000 2.563 190 I HA 0.213 4.383 4.170 0.001 0.000 0.281 190 I C -0.557 175.518 176.117 -0.071 0.000 1.110 190 I CA -0.627 60.632 61.300 -0.068 0.000 1.073 190 I CB 1.382 39.325 38.000 -0.096 0.000 1.215 190 I HN 0.565 nan 8.210 nan 0.000 0.460 191 A N 7.173 129.957 122.820 -0.059 0.000 2.770 191 A HA 0.440 4.761 4.320 0.001 0.000 0.292 191 A C -0.495 177.046 177.584 -0.071 0.000 1.604 191 A CA 0.312 52.314 52.037 -0.058 0.000 1.271 191 A CB -0.322 18.650 19.000 -0.047 0.000 1.075 191 A HN 0.572 nan 8.150 nan 0.000 0.573 192 L N 2.031 123.205 121.223 -0.083 0.000 2.545 192 L HA 0.460 4.801 4.340 0.001 0.000 0.258 192 L C -1.175 175.637 176.870 -0.097 0.000 0.942 192 L CA -0.281 54.499 54.840 -0.099 0.000 0.855 192 L CB 1.897 43.877 42.059 -0.131 0.000 1.374 192 L HN 0.593 nan 8.230 nan 0.000 0.411 193 N N 4.550 123.199 118.700 -0.085 0.000 2.284 193 N HA 0.566 5.307 4.740 0.001 0.000 0.300 193 N C -1.144 174.329 175.510 -0.062 0.000 1.047 193 N CA -0.878 52.133 53.050 -0.065 0.000 0.821 193 N CB 1.800 40.259 38.487 -0.047 0.000 1.337 193 N HN 0.423 nan 8.380 nan 0.000 0.482 194 I N 2.998 123.541 120.570 -0.045 0.000 2.347 194 I HA 0.058 4.228 4.170 0.001 0.000 0.294 194 I C 0.657 176.825 176.117 0.085 0.000 1.090 194 I CA 0.104 61.388 61.300 -0.028 0.000 1.314 194 I CB -0.099 37.888 38.000 -0.021 0.000 1.423 194 I HN 0.579 nan 8.210 nan 0.000 0.503 195 N N 4.197 122.921 118.700 0.040 0.000 2.368 195 N HA 0.084 4.824 4.740 0.001 0.000 0.178 195 N C -0.018 175.528 175.510 0.061 0.000 1.076 195 N CA 0.321 53.441 53.050 0.118 0.000 0.889 195 N CB 1.060 39.581 38.487 0.056 0.000 1.040 195 N HN 0.545 nan 8.380 nan 0.000 0.463 196 D N -1.110 119.168 120.400 -0.205 0.000 2.596 196 D HA 0.049 4.689 4.640 0.001 0.000 0.234 196 D C 0.178 176.027 176.300 -0.753 0.000 1.181 196 D CA -0.635 53.009 54.000 -0.592 0.000 0.856 196 D CB 1.612 42.222 40.800 -0.315 0.000 1.498 196 D HN -0.128 nan 8.370 nan 0.000 0.446 197 Y N 1.413 120.943 120.300 -1.283 0.000 2.298 197 Y HA -0.295 4.256 4.550 0.001 0.000 0.287 197 Y C 2.207 177.863 175.900 -0.407 0.000 1.164 197 Y CA 2.601 60.177 58.100 -0.874 0.000 1.229 197 Y CB -0.139 37.821 38.460 -0.833 0.000 0.977 197 Y HN 0.431 nan 8.280 nan 0.000 0.538 198 T N -2.141 112.278 114.554 -0.225 0.000 2.788 198 T HA -0.195 4.156 4.350 0.001 0.000 0.268 198 T C 1.415 175.940 174.700 -0.292 0.000 1.044 198 T CA 1.429 63.463 62.100 -0.111 0.000 1.139 198 T CB -0.426 68.410 68.868 -0.053 0.000 0.867 198 T HN 0.349 nan 8.240 nan 0.000 0.454 199 D N 1.409 121.597 120.400 -0.353 0.000 2.264 199 D HA 0.043 4.684 4.640 0.001 0.000 0.208 199 D C 2.090 178.070 176.300 -0.534 0.000 0.966 199 D CA 0.403 54.157 54.000 -0.409 0.000 0.864 199 D CB -0.312 40.320 40.800 -0.279 0.000 0.933 199 D HN 0.364 nan 8.370 nan 0.000 0.499 200 L N 0.790 121.661 121.223 -0.585 0.000 2.043 200 L HA -0.234 4.106 4.340 0.001 0.000 0.212 200 L C 2.333 178.777 176.870 -0.710 0.000 1.075 200 L CA 1.565 55.970 54.840 -0.725 0.000 0.752 200 L CB -0.800 40.623 42.059 -1.061 0.000 0.891 200 L HN 0.260 nan 8.230 nan 0.000 0.432 201 H N -0.815 117.977 119.070 -0.464 0.000 2.543 201 H HA -0.111 4.446 4.556 0.001 0.000 0.286 201 H C 1.763 177.062 175.328 -0.049 0.000 1.037 201 H CA 0.851 56.836 56.048 -0.105 0.000 1.250 201 H CB -0.465 29.341 29.762 0.073 0.000 1.373 201 H HN 0.272 nan 8.280 nan 0.000 0.580 202 K N 0.632 120.805 120.400 -0.379 0.000 2.366 202 K HA 0.090 4.411 4.320 0.001 0.000 0.198 202 K C -0.057 176.448 176.600 -0.157 0.000 1.044 202 K CA 0.391 56.541 56.287 -0.228 0.000 0.973 202 K CB 0.559 32.873 32.500 -0.309 0.000 0.767 202 K HN 0.128 nan 8.250 nan 0.000 0.475 203 V N 4.903 124.691 119.914 -0.210 0.000 2.508 203 V HA 0.065 4.186 4.120 0.001 0.000 0.281 203 V C -1.785 174.315 176.094 0.011 0.000 1.041 203 V CA -1.639 60.506 62.300 -0.258 0.000 1.016 203 V CB 0.540 31.948 31.823 -0.691 0.000 0.984 203 V HN 0.160 nan 8.190 nan 0.000 0.478 204 P HA 0.164 nan 4.420 nan 0.000 0.272 204 P C -0.423 177.079 177.300 0.337 0.000 1.230 204 P CA -0.462 62.725 63.100 0.144 0.000 0.788 204 P CB 0.754 32.497 31.700 0.073 0.000 0.949 205 E N 0.786 121.184 120.200 0.331 0.000 2.349 205 E HA 0.594 4.945 4.350 0.001 0.000 0.262 205 E C -0.659 176.135 176.600 0.324 0.000 1.088 205 E CA -0.998 55.641 56.400 0.398 0.000 0.899 205 E CB 0.877 30.716 29.700 0.232 0.000 1.044 205 E HN 0.560 nan 8.360 nan 0.000 0.420 206 A N 1.639 124.667 122.820 0.348 0.000 2.515 206 A HA 0.209 4.530 4.320 0.001 0.000 0.299 206 A C -0.003 177.717 177.584 0.226 0.000 1.179 206 A CA -0.413 51.782 52.037 0.264 0.000 0.656 206 A CB 0.905 20.083 19.000 0.297 0.000 1.306 206 A HN 0.763 nan 8.150 nan 0.000 0.459 207 D N -0.561 119.957 120.400 0.196 0.000 2.144 207 D HA 0.023 4.664 4.640 0.001 0.000 0.199 207 D C 0.235 176.707 176.300 0.287 0.000 0.984 207 D CA 2.130 56.248 54.000 0.198 0.000 0.834 207 D CB 0.319 41.208 40.800 0.149 0.000 0.955 207 D HN 0.412 nan 8.370 nan 0.000 0.465 208 I N -1.129 119.617 120.570 0.294 0.000 2.882 208 I HA 0.153 4.323 4.170 0.001 0.000 0.298 208 I C -1.847 174.528 176.117 0.430 0.000 1.462 208 I CA -0.779 60.693 61.300 0.287 0.000 1.000 208 I CB 1.920 40.053 38.000 0.222 0.000 1.340 208 I HN -0.266 nan 8.210 nan 0.000 0.462 209 W N 6.032 127.416 121.300 0.141 0.000 2.376 209 W HA 0.550 5.211 4.660 0.001 0.000 0.312 209 W C -0.701 175.897 176.519 0.133 0.000 1.060 209 W CA -0.929 56.495 57.345 0.131 0.000 1.221 209 W CB 1.566 31.115 29.460 0.149 0.000 1.281 209 W HN 0.021 nan 8.180 nan 0.000 0.456 210 V N 5.526 125.607 119.914 0.278 0.000 2.348 210 V HA 0.266 4.387 4.120 0.001 0.000 0.270 210 V C -0.113 176.077 176.094 0.159 0.000 1.037 210 V CA -0.853 61.566 62.300 0.199 0.000 0.872 210 V CB 0.679 32.582 31.823 0.133 0.000 1.002 210 V HN 0.206 nan 8.190 nan 0.000 0.464 211 V N 4.738 124.759 119.914 0.178 0.000 2.328 211 V HA 0.371 4.491 4.120 0.001 0.000 0.278 211 V C 0.828 176.958 176.094 0.061 0.000 1.021 211 V CA 0.270 62.627 62.300 0.095 0.000 0.838 211 V CB 1.168 33.035 31.823 0.073 0.000 0.999 211 V HN 0.975 nan 8.190 nan 0.000 0.447 212 S N 2.916 118.634 115.700 0.030 0.000 2.604 212 S HA 0.351 4.821 4.470 0.001 0.000 0.235 212 S C 0.970 175.561 174.600 -0.015 0.000 1.043 212 S CA 0.390 58.601 58.200 0.018 0.000 0.997 212 S CB 0.417 63.644 63.200 0.044 0.000 0.956 212 S HN 1.019 nan 8.310 nan 0.000 0.535 213 A N 2.625 125.434 122.820 -0.018 0.000 2.565 213 A HA 0.358 4.679 4.320 0.001 0.000 0.237 213 A C 0.284 177.849 177.584 -0.031 0.000 1.053 213 A CA 0.471 52.499 52.037 -0.016 0.000 0.755 213 A CB -0.194 18.795 19.000 -0.020 0.000 0.980 213 A HN 0.629 nan 8.150 nan 0.000 0.506 214 D N -0.101 120.298 120.400 -0.003 0.000 2.788 214 D HA 0.319 4.960 4.640 0.001 0.000 0.289 214 D C -0.260 176.079 176.300 0.065 0.000 1.340 214 D CA 0.058 54.052 54.000 -0.011 0.000 0.831 214 D CB -0.270 40.511 40.800 -0.032 0.000 1.103 214 D HN 0.672 nan 8.370 nan 0.000 0.476 215 H N -0.122 118.921 119.070 -0.046 0.000 3.042 215 H HA 0.355 4.912 4.556 0.001 0.000 0.345 215 H C -2.797 172.509 175.328 -0.037 0.000 1.052 215 H CA -1.420 54.617 56.048 -0.018 0.000 1.311 215 H CB 2.190 31.969 29.762 0.028 0.000 1.810 215 H HN -0.112 nan 8.280 nan 0.000 0.505 216 P HA 0.017 nan 4.420 nan 0.000 0.277 216 P C 1.064 178.093 177.300 -0.452 0.000 1.271 216 P CA -0.486 62.333 63.100 -0.469 0.000 0.795 216 P CB 0.787 32.280 31.700 -0.344 0.000 1.101 217 F N 0.652 120.364 119.950 -0.397 0.000 2.141 217 F HA -0.240 4.287 4.527 0.001 0.000 0.300 217 F C 1.201 176.743 175.800 -0.429 0.000 1.079 217 F CA 1.824 59.620 58.000 -0.341 0.000 1.264 217 F CB -2.086 36.730 39.000 -0.307 0.000 1.011 217 F HN 0.226 nan 8.300 nan 0.000 0.487 218 N N 1.450 119.060 118.700 -1.816 0.000 2.327 218 N HA 0.008 4.749 4.740 0.001 0.000 0.231 218 N C 1.217 175.909 175.510 -1.362 0.000 1.130 218 N CA 0.270 52.417 53.050 -1.505 0.000 0.845 218 N CB -0.010 37.422 38.487 -1.757 0.000 1.073 218 N HN 0.474 nan 8.380 nan 0.000 0.496 219 L N 0.780 121.433 121.223 -0.949 0.000 1.976 219 L HA -0.061 4.280 4.340 0.001 0.000 0.209 219 L C 2.085 178.704 176.870 -0.418 0.000 1.071 219 L CA 1.315 55.812 54.840 -0.571 0.000 0.746 219 L CB -0.759 41.136 42.059 -0.273 0.000 0.890 219 L HN 0.154 nan 8.230 nan 0.000 0.432 220 I N 0.388 120.684 120.570 -0.457 0.000 2.300 220 I HA -0.363 3.807 4.170 0.001 0.000 0.252 220 I C 1.991 177.784 176.117 -0.541 0.000 1.119 220 I CA 1.837 62.814 61.300 -0.538 0.000 1.384 220 I CB -0.739 36.824 38.000 -0.728 0.000 1.062 220 I HN 0.489 nan 8.210 nan 0.000 0.426 221 N N -0.714 117.691 118.700 -0.491 0.000 2.142 221 N HA -0.202 4.539 4.740 0.001 0.000 0.186 221 N C 1.498 176.988 175.510 -0.034 0.000 1.023 221 N CA 1.657 54.538 53.050 -0.281 0.000 0.852 221 N CB -0.385 37.911 38.487 -0.317 0.000 0.998 221 N HN 0.371 nan 8.380 nan 0.000 0.424 222 W N 0.971 122.214 121.300 -0.095 0.000 2.355 222 W HA 0.003 4.664 4.660 0.001 0.000 0.309 222 W C 2.120 178.663 176.519 0.039 0.000 1.206 222 W CA 0.270 57.677 57.345 0.103 0.000 1.284 222 W CB -1.218 28.289 29.460 0.078 0.000 1.145 222 W HN -0.098 nan 8.180 nan 0.000 0.502 223 V N 1.195 121.170 119.914 0.101 0.000 2.287 223 V HA -0.348 3.773 4.120 0.001 0.000 0.248 223 V C 2.444 178.399 176.094 -0.233 0.000 1.053 223 V CA 2.287 64.547 62.300 -0.067 0.000 1.027 223 V CB -1.004 30.670 31.823 -0.249 0.000 0.646 223 V HN 0.273 nan 8.190 nan 0.000 0.447 224 N N 0.565 119.075 118.700 -0.316 0.000 2.043 224 N HA -0.258 4.483 4.740 0.001 0.000 0.193 224 N C 2.072 177.519 175.510 -0.105 0.000 1.037 224 N CA 2.209 55.109 53.050 -0.248 0.000 0.851 224 N CB -0.160 38.274 38.487 -0.089 0.000 1.027 224 N HN 0.555 nan 8.380 nan 0.000 0.422 225 K N -0.455 119.972 120.400 0.045 0.000 2.032 225 K HA -0.232 4.089 4.320 0.001 0.000 0.209 225 K C 2.270 178.963 176.600 0.154 0.000 1.048 225 K CA 1.274 57.633 56.287 0.118 0.000 0.927 225 K CB -0.490 32.141 32.500 0.218 0.000 0.712 225 K HN 0.251 nan 8.250 nan 0.000 0.441 226 Y N 1.120 121.499 120.300 0.131 0.000 2.145 226 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 226 Y C 2.223 178.061 175.900 -0.103 0.000 1.145 226 Y CA 1.793 59.899 58.100 0.010 0.000 1.148 226 Y CB -0.490 37.862 38.460 -0.181 0.000 0.981 226 Y HN 0.188 nan 8.280 nan 0.000 0.507 227 C N -1.021 118.176 119.300 -0.172 0.000 2.432 227 C HA -0.096 4.364 4.460 0.001 0.000 0.280 227 C C 2.768 177.648 174.990 -0.183 0.000 1.353 227 C CA 0.835 59.687 59.018 -0.276 0.000 1.766 227 C CB -1.184 26.452 27.740 -0.174 0.000 1.924 227 C HN 0.495 nan 8.230 nan 0.000 0.509 228 V N 1.170 120.967 119.914 -0.195 0.000 2.295 228 V HA -0.225 3.896 4.120 0.001 0.000 0.246 228 V C 2.564 178.635 176.094 -0.038 0.000 1.049 228 V CA 1.924 64.184 62.300 -0.067 0.000 1.024 228 V CB -0.602 31.179 31.823 -0.071 0.000 0.648 228 V HN 0.520 nan 8.190 nan 0.000 0.447 229 R N 0.437 120.869 120.500 -0.113 0.000 2.075 229 R HA -0.014 4.327 4.340 0.001 0.000 0.232 229 R C 2.279 178.478 176.300 -0.168 0.000 1.126 229 R CA 1.369 57.398 56.100 -0.119 0.000 0.963 229 R CB -0.571 29.655 30.300 -0.122 0.000 0.858 229 R HN 0.500 nan 8.270 nan 0.000 0.435 230 A N 1.065 123.697 122.820 -0.313 0.000 2.209 230 A HA -0.102 4.219 4.320 0.001 0.000 0.212 230 A C 0.617 178.114 177.584 -0.145 0.000 1.158 230 A CA 0.689 52.552 52.037 -0.291 0.000 0.742 230 A CB -0.482 18.209 19.000 -0.515 0.000 0.790 230 A HN 0.565 nan 8.150 nan 0.000 0.472 231 N N -1.425 117.226 118.700 -0.082 0.000 2.754 231 N HA -0.169 4.572 4.740 0.001 0.000 0.248 231 N C -0.165 175.336 175.510 -0.016 0.000 1.093 231 N CA 0.944 53.990 53.050 -0.008 0.000 0.699 231 N CB -1.447 37.030 38.487 -0.016 0.000 1.016 231 N HN 0.711 nan 8.380 nan 0.000 0.552 232 Q N -1.662 118.105 119.800 -0.056 0.000 2.325 232 Q HA 0.672 5.012 4.340 0.001 0.000 0.262 232 Q C -2.850 173.129 176.000 -0.034 0.000 0.968 232 Q CA -1.794 53.929 55.803 -0.133 0.000 0.877 232 Q CB 1.647 30.132 28.738 -0.422 0.000 1.253 232 Q HN 0.189 nan 8.270 nan 0.000 0.448 233 P HA 0.417 nan 4.420 nan 0.000 0.275 233 P C -1.055 176.242 177.300 -0.006 0.000 1.228 233 P CA -0.228 62.835 63.100 -0.062 0.000 0.786 233 P CB 0.210 31.811 31.700 -0.165 0.000 0.927 234 Y N 0.825 121.118 120.300 -0.011 0.000 2.670 234 Y HA 0.798 5.349 4.550 0.001 0.000 0.334 234 Y C -1.800 174.120 175.900 0.033 0.000 1.185 234 Y CA -1.641 56.485 58.100 0.043 0.000 1.053 234 Y CB 1.047 39.550 38.460 0.071 0.000 1.298 234 Y HN 0.320 nan 8.280 nan 0.000 0.459 235 I N 2.009 122.755 120.570 0.294 0.000 2.686 235 I HA 0.448 4.618 4.170 0.001 0.000 0.295 235 I C -1.745 174.572 176.117 0.334 0.000 1.114 235 I CA -0.768 60.641 61.300 0.181 0.000 1.038 235 I CB 2.057 40.107 38.000 0.083 0.000 1.238 235 I HN 0.949 nan 8.210 nan 0.000 0.420 236 N N 5.156 124.028 118.700 0.287 0.000 2.417 236 N HA 0.832 5.573 4.740 0.001 0.000 0.300 236 N C -1.429 174.199 175.510 0.196 0.000 1.102 236 N CA -0.343 52.844 53.050 0.228 0.000 0.886 236 N CB 1.906 40.527 38.487 0.223 0.000 1.203 236 N HN 0.750 nan 8.380 nan 0.000 0.496 237 A N 1.345 124.258 122.820 0.155 0.000 2.594 237 A HA 0.752 5.072 4.320 0.001 0.000 0.296 237 A C -0.448 177.194 177.584 0.097 0.000 1.061 237 A CA -0.048 52.094 52.037 0.176 0.000 0.689 237 A CB 1.405 20.524 19.000 0.199 0.000 1.280 237 A HN 0.908 nan 8.150 nan 0.000 0.406 238 G N -0.395 108.465 108.800 0.101 0.000 2.498 238 G HA2 0.693 4.654 3.960 0.001 0.000 0.181 238 G HA3 0.693 4.654 3.960 0.001 0.000 0.181 238 G C -1.380 173.557 174.900 0.061 0.000 1.169 238 G CA 0.638 45.706 45.100 -0.052 0.000 0.992 238 G HN 2.306 nan 8.290 nan 0.000 0.490 239 Y N -2.486 117.853 120.300 0.064 0.000 2.638 239 Y HA 0.618 5.169 4.550 0.001 0.000 0.334 239 Y C -1.169 174.759 175.900 0.046 0.000 1.182 239 Y CA -1.456 56.670 58.100 0.042 0.000 1.102 239 Y CB 1.253 39.736 38.460 0.039 0.000 1.343 239 Y HN 0.554 nan 8.280 nan 0.000 0.463 240 V N 4.359 124.370 119.914 0.162 0.000 2.275 240 V HA 0.306 4.427 4.120 0.001 0.000 0.272 240 V C 0.285 176.474 176.094 0.158 0.000 1.028 240 V CA -0.049 62.323 62.300 0.120 0.000 0.810 240 V CB -0.469 31.363 31.823 0.015 0.000 1.043 240 V HN 1.026 nan 8.190 nan 0.000 0.453 241 N N 2.980 121.846 118.700 0.276 0.000 1.518 241 N HA -0.293 4.447 4.740 0.001 0.000 0.146 241 N C 0.724 176.297 175.510 0.105 0.000 0.621 241 N CA 1.857 55.019 53.050 0.187 0.000 1.108 241 N CB -0.623 37.934 38.487 0.117 0.000 1.310 241 N HN 0.868 nan 8.380 nan 0.000 0.457 242 D N 1.407 121.817 120.400 0.017 0.000 2.328 242 D HA 0.106 4.746 4.640 0.001 0.000 0.226 242 D C 0.107 176.366 176.300 -0.069 0.000 1.066 242 D CA 0.594 54.588 54.000 -0.010 0.000 0.861 242 D CB -0.017 40.761 40.800 -0.036 0.000 0.912 242 D HN 0.356 nan 8.370 nan 0.000 0.521 243 I N 1.298 121.795 120.570 -0.122 0.000 2.362 243 I HA 0.322 4.492 4.170 0.001 0.000 0.289 243 I C 0.119 176.206 176.117 -0.051 0.000 0.994 243 I CA -0.996 60.143 61.300 -0.268 0.000 1.158 243 I CB 1.892 39.508 38.000 -0.639 0.000 1.315 243 I HN -0.103 nan 8.210 nan 0.000 0.451 244 A N 6.954 129.780 122.820 0.010 0.000 2.409 244 A HA 0.602 4.922 4.320 0.001 0.000 0.267 244 A C -0.349 177.332 177.584 0.161 0.000 1.127 244 A CA -0.169 51.940 52.037 0.122 0.000 0.795 244 A CB 0.339 19.402 19.000 0.106 0.000 1.061 244 A HN 0.487 nan 8.150 nan 0.000 0.502 245 V N 3.459 123.501 119.914 0.212 0.000 2.656 245 V HA 0.732 4.853 4.120 0.001 0.000 0.307 245 V C -0.696 175.595 176.094 0.329 0.000 1.051 245 V CA -0.355 62.075 62.300 0.217 0.000 0.893 245 V CB 1.266 33.159 31.823 0.116 0.000 0.999 245 V HN 0.954 nan 8.190 nan 0.000 0.426 246 F N 1.516 121.515 119.950 0.082 0.000 2.619 246 F HA 0.982 5.510 4.527 0.001 0.000 0.308 246 F C -0.058 175.790 175.800 0.080 0.000 1.097 246 F CA -0.333 57.715 58.000 0.080 0.000 0.953 246 F CB 1.609 40.651 39.000 0.070 0.000 1.287 246 F HN 1.174 nan 8.300 nan 0.000 0.446 247 G N 1.958 110.761 108.800 0.004 0.000 2.663 247 G HA2 0.150 4.111 3.960 0.001 0.000 0.686 247 G HA3 0.150 4.111 3.960 0.001 0.000 0.686 247 G C -3.415 171.507 174.900 0.035 0.000 1.288 247 G CA -0.700 44.334 45.100 -0.110 0.000 0.836 247 G HN 0.701 nan 8.290 nan 0.000 0.584 248 P HA 0.478 nan 4.420 nan 0.000 0.274 248 P C -0.528 176.738 177.300 -0.056 0.000 1.256 248 P CA -0.495 62.594 63.100 -0.018 0.000 0.795 248 P CB 1.307 33.022 31.700 0.025 0.000 1.038 249 L N 2.736 123.878 121.223 -0.135 0.000 2.283 249 L HA 0.341 4.682 4.340 0.001 0.000 0.281 249 L C -0.997 175.674 176.870 -0.331 0.000 1.033 249 L CA -1.213 53.485 54.840 -0.237 0.000 0.848 249 L CB -0.750 41.184 42.059 -0.209 0.000 1.226 249 L HN 0.231 nan 8.230 nan 0.000 0.429 250 Y N 5.028 124.931 120.300 -0.661 0.000 2.436 250 Y HA 0.505 5.055 4.550 0.001 0.000 0.336 250 Y C -0.747 174.857 175.900 -0.493 0.000 1.049 250 Y CA -0.144 57.584 58.100 -0.620 0.000 1.294 250 Y CB 0.847 38.688 38.460 -1.032 0.000 1.179 250 Y HN 0.364 nan 8.280 nan 0.000 0.520 251 V N 9.843 129.202 119.914 -0.926 0.000 2.349 251 V HA 0.291 4.411 4.120 0.001 0.000 0.284 251 V C -2.252 173.383 176.094 -0.766 0.000 1.014 251 V CA -2.302 59.595 62.300 -0.673 0.000 0.826 251 V CB 1.343 32.986 31.823 -0.299 0.000 1.009 251 V HN 0.761 nan 8.190 nan 0.000 0.431 252 P HA 0.035 nan 4.420 nan 0.000 0.255 252 P C 1.152 178.322 177.300 -0.216 0.000 1.151 252 P CA 1.904 64.765 63.100 -0.399 0.000 0.767 252 P CB 0.221 31.838 31.700 -0.139 0.000 0.736 253 G N 3.227 111.931 108.800 -0.160 0.000 2.284 253 G HA2 -0.369 3.592 3.960 0.001 0.000 0.261 253 G HA3 -0.369 3.592 3.960 0.001 0.000 0.261 253 G C 1.067 175.910 174.900 -0.095 0.000 0.997 253 G CA 0.758 45.806 45.100 -0.087 0.000 0.621 253 G HN 0.601 nan 8.290 nan 0.000 0.534 254 K N 0.507 120.819 120.400 -0.145 0.000 2.335 254 K HA 0.261 4.582 4.320 0.001 0.000 0.195 254 K C 1.444 177.974 176.600 -0.116 0.000 1.058 254 K CA 1.489 57.709 56.287 -0.112 0.000 0.988 254 K CB 0.336 32.778 32.500 -0.097 0.000 0.880 254 K HN 0.622 nan 8.250 nan 0.000 0.513 255 T N -2.703 111.747 114.554 -0.174 0.000 2.807 255 T HA 0.632 4.982 4.350 0.001 0.000 0.277 255 T C 0.507 175.173 174.700 -0.057 0.000 1.006 255 T CA -0.809 61.216 62.100 -0.125 0.000 1.006 255 T CB 1.378 70.147 68.868 -0.165 0.000 1.274 255 T HN 0.096 nan 8.240 nan 0.000 0.569 256 G N -0.967 107.826 108.800 -0.012 0.000 2.528 256 G HA2 0.512 4.473 3.960 0.001 0.000 0.289 256 G HA3 0.512 4.473 3.960 0.001 0.000 0.289 256 G C 0.289 175.282 174.900 0.155 0.000 1.192 256 G CA -0.312 44.817 45.100 0.048 0.000 0.921 256 G HN 1.296 nan 8.290 nan 0.000 0.512 257 C N -0.775 118.640 119.300 0.193 0.000 2.531 257 C HA 0.569 5.030 4.460 0.001 0.000 0.369 257 C C 1.535 176.628 174.990 0.172 0.000 1.258 257 C CA -1.014 58.159 59.018 0.259 0.000 1.876 257 C CB 0.496 28.330 27.740 0.156 0.000 2.256 257 C HN 0.767 nan 8.230 nan 0.000 0.510 258 Y N 0.575 120.925 120.300 0.083 0.000 2.241 258 Y HA -0.116 4.435 4.550 0.002 0.000 0.286 258 Y C 2.359 178.275 175.900 0.026 0.000 1.166 258 Y CA 2.622 60.762 58.100 0.066 0.000 1.203 258 Y CB -0.022 38.491 38.460 0.089 0.000 0.977 258 Y HN 0.895 nan 8.280 nan 0.000 0.529 259 E N -1.645 118.636 120.200 0.135 0.000 2.474 259 E HA -0.008 4.343 4.350 0.001 0.000 0.194 259 E C 1.967 178.571 176.600 0.007 0.000 1.041 259 E CA 0.374 56.809 56.400 0.057 0.000 0.874 259 E CB -0.375 29.378 29.700 0.089 0.000 0.914 259 E HN 0.463 nan 8.360 nan 0.000 0.498 260 C N 1.043 120.350 119.300 0.011 0.000 2.403 260 C HA -0.087 4.374 4.460 0.001 0.000 0.282 260 C C 0.962 175.938 174.990 -0.023 0.000 1.297 260 C CA 0.623 59.643 59.018 0.003 0.000 1.785 260 C CB -0.500 27.248 27.740 0.013 0.000 1.963 260 C HN 0.375 nan 8.230 nan 0.000 0.507 267 L N -0.041 121.239 121.223 0.095 0.000 2.643 267 L HA 0.835 5.176 4.340 0.001 0.000 0.256 267 L C -1.892 175.105 176.870 0.212 0.000 0.931 267 L CA -0.729 54.174 54.840 0.105 0.000 0.895 267 L CB 1.405 43.499 42.059 0.058 0.000 1.430 267 L HN 0.587 nan 8.230 nan 0.000 0.419 268 Y N 1.726 122.003 120.300 -0.037 0.000 2.282 268 Y HA 0.670 5.221 4.550 0.001 0.000 0.317 268 Y C 0.353 176.205 175.900 -0.081 0.000 1.236 268 Y CA 0.479 58.533 58.100 -0.077 0.000 1.134 268 Y CB 2.027 40.427 38.460 -0.100 0.000 1.267 268 Y HN 2.487 nan 8.280 nan 0.000 0.410 269 G N 1.931 110.615 108.800 -0.193 0.000 2.217 269 G HA2 0.361 4.322 3.960 0.001 0.000 0.173 269 G HA3 0.361 4.322 3.960 0.001 0.000 0.173 269 G C -1.222 173.605 174.900 -0.123 0.000 1.324 269 G CA -0.284 44.732 45.100 -0.140 0.000 1.225 269 G HN 1.189 nan 8.290 nan 0.000 0.494 270 S N -1.107 114.551 115.700 -0.070 0.000 2.548 270 S HA 0.527 4.997 4.470 0.001 0.000 0.278 270 S C 0.468 175.050 174.600 -0.030 0.000 1.150 270 S CA 0.880 59.044 58.200 -0.059 0.000 0.907 270 S CB 1.791 64.947 63.200 -0.073 0.000 1.108 270 S HN 1.106 nan 8.310 nan 0.000 0.459 271 E N 3.065 123.251 120.200 -0.023 0.000 2.007 271 E HA 0.059 4.409 4.350 0.001 0.000 0.194 271 E C 0.899 177.495 176.600 -0.007 0.000 0.999 271 E CA 2.217 58.611 56.400 -0.011 0.000 0.811 271 E CB -0.322 29.372 29.700 -0.010 0.000 0.762 271 E HN 0.806 nan 8.360 nan 0.000 0.450 272 K N 1.650 122.045 120.400 -0.009 0.000 2.383 272 K HA 0.065 4.385 4.320 0.001 0.000 0.286 272 K C 0.623 177.226 176.600 0.004 0.000 1.051 272 K CA 0.211 56.497 56.287 -0.001 0.000 0.974 272 K CB 0.091 32.589 32.500 -0.004 0.000 0.968 272 K HN 0.197 nan 8.250 nan 0.000 0.475 273 E N 1.373 121.585 120.200 0.021 0.000 2.274 273 E HA -0.149 4.201 4.350 0.001 0.000 0.194 273 E C 1.379 178.033 176.600 0.091 0.000 0.996 273 E CA 0.996 57.422 56.400 0.042 0.000 0.840 273 E CB 0.047 29.772 29.700 0.041 0.000 0.772 273 E HN 0.825 nan 8.360 nan 0.000 0.491 274 N N 0.720 119.470 118.700 0.082 0.000 2.364 274 N HA -0.077 4.664 4.740 0.001 0.000 0.183 274 N C 1.519 177.069 175.510 0.066 0.000 1.022 274 N CA 0.702 53.836 53.050 0.140 0.000 0.883 274 N CB 0.054 38.587 38.487 0.076 0.000 0.965 274 N HN 0.151 nan 8.380 nan 0.000 0.438 275 I N -1.239 119.322 120.570 -0.015 0.000 3.081 275 I HA -0.006 4.165 4.170 0.001 0.000 0.274 275 I C 1.580 177.612 176.117 -0.142 0.000 1.178 275 I CA 0.337 61.578 61.300 -0.098 0.000 1.460 275 I CB -0.112 37.846 38.000 -0.069 0.000 1.137 275 I HN 0.076 nan 8.210 nan 0.000 0.443 276 D N 1.127 121.483 120.400 -0.072 0.000 2.097 276 D HA -0.287 4.354 4.640 0.001 0.000 0.195 276 D C 2.139 178.397 176.300 -0.069 0.000 0.989 276 D CA 1.953 55.913 54.000 -0.067 0.000 0.827 276 D CB -0.009 40.782 40.800 -0.016 0.000 0.966 276 D HN 0.550 nan 8.370 nan 0.000 0.456 277 H N -0.087 118.962 119.070 -0.034 0.000 2.387 277 H HA 0.003 4.559 4.556 0.001 0.000 0.299 277 H C 1.763 177.073 175.328 -0.031 0.000 1.099 277 H CA 1.627 57.659 56.048 -0.027 0.000 1.315 277 H CB -0.178 29.575 29.762 -0.016 0.000 1.380 277 H HN 0.064 nan 8.280 nan 0.000 0.513 278 K N 0.246 120.168 120.400 -0.796 0.000 2.097 278 K HA -0.043 4.278 4.320 0.001 0.000 0.205 278 K C 2.211 178.667 176.600 -0.239 0.000 1.050 278 K CA 1.543 57.504 56.287 -0.543 0.000 0.938 278 K CB -0.004 32.197 32.500 -0.498 0.000 0.718 278 K HN 0.392 nan 8.250 nan 0.000 0.442 279 I N 1.153 121.597 120.570 -0.209 0.000 2.233 279 I HA -0.252 3.919 4.170 0.001 0.000 0.243 279 I C 2.105 178.137 176.117 -0.143 0.000 1.093 279 I CA 1.267 62.463 61.300 -0.173 0.000 1.380 279 I CB -0.153 37.725 38.000 -0.203 0.000 1.067 279 I HN 0.075 nan 8.210 nan 0.000 0.413 280 K N 0.352 120.684 120.400 -0.114 0.000 2.147 280 K HA -0.195 4.126 4.320 0.001 0.000 0.205 280 K C 2.033 178.616 176.600 -0.028 0.000 1.049 280 K CA 1.167 57.411 56.287 -0.071 0.000 0.936 280 K CB -0.189 32.293 32.500 -0.031 0.000 0.722 280 K HN 0.133 nan 8.250 nan 0.000 0.446 281 L N 1.438 122.651 121.223 -0.017 0.000 2.005 281 L HA -0.104 4.237 4.340 0.001 0.000 0.207 281 L C 1.864 178.740 176.870 0.009 0.000 1.072 281 L CA 1.521 56.370 54.840 0.014 0.000 0.744 281 L CB -0.332 41.744 42.059 0.029 0.000 0.895 281 L HN 0.112 nan 8.230 nan 0.000 0.433 282 I N 0.241 120.800 120.570 -0.018 0.000 2.194 282 I HA -0.338 3.832 4.170 0.001 0.000 0.246 282 I C 1.885 178.021 176.117 0.031 0.000 1.093 282 I CA 1.433 62.732 61.300 -0.002 0.000 1.355 282 I CB -0.563 37.417 38.000 -0.034 0.000 1.046 282 I HN 0.407 nan 8.210 nan 0.000 0.413 283 N N 0.362 119.055 118.700 -0.012 0.000 2.459 283 N HA -0.109 4.632 4.740 0.001 0.000 0.181 283 N C 1.972 177.532 175.510 0.084 0.000 1.046 283 N CA 1.488 54.538 53.050 0.000 0.000 0.904 283 N CB -0.134 38.288 38.487 -0.109 0.000 0.964 283 N HN 0.431 nan 8.380 nan 0.000 0.444 284 S N 0.108 115.851 115.700 0.071 0.000 2.446 284 S HA 0.098 4.569 4.470 0.001 0.000 0.225 284 S C 1.694 176.364 174.600 0.116 0.000 1.016 284 S CA 0.133 58.390 58.200 0.095 0.000 0.943 284 S CB 0.105 63.346 63.200 0.068 0.000 0.786 284 S HN 0.121 nan 8.310 nan 0.000 0.508 285 R N -0.165 120.398 120.500 0.104 0.000 2.313 285 R HA 0.289 4.630 4.340 0.001 0.000 0.199 285 R C -0.125 176.238 176.300 0.105 0.000 0.958 285 R CA -0.302 55.849 56.100 0.084 0.000 1.047 285 R CB -0.223 30.111 30.300 0.056 0.000 0.955 285 R HN 0.493 nan 8.270 nan 0.000 0.481 286 F N 1.769 121.731 119.950 0.021 0.000 2.602 286 F HA 0.033 4.560 4.527 0.001 0.000 0.367 286 F C -0.010 175.815 175.800 0.042 0.000 1.126 286 F CA 0.451 58.466 58.000 0.025 0.000 1.321 286 F CB 0.460 39.473 39.000 0.021 0.000 1.094 286 F HN -0.332 nan 8.300 nan 0.000 0.594 287 K N 7.017 126.746 120.400 -1.118 0.000 2.565 287 K HA 0.401 4.722 4.320 0.001 0.000 0.251 287 K C -2.828 173.118 176.600 -1.089 0.000 0.956 287 K CA -1.850 53.970 56.287 -0.778 0.000 0.809 287 K CB 1.494 33.800 32.500 -0.324 0.000 1.267 287 K HN 0.306 nan 8.250 nan 0.000 0.438 288 P HA 0.139 nan 4.420 nan 0.000 0.271 288 P C -0.813 176.437 177.300 -0.083 0.000 1.216 288 P CA -0.475 62.467 63.100 -0.264 0.000 0.776 288 P CB 1.243 33.021 31.700 0.130 0.000 0.881 289 A N 2.883 125.703 122.820 -0.000 0.000 3.026 289 A HA 0.268 4.589 4.320 0.001 0.000 0.272 289 A C 1.117 178.722 177.584 0.036 0.000 1.782 289 A CA -0.224 51.811 52.037 -0.002 0.000 1.451 289 A CB -1.540 17.452 19.000 -0.015 0.000 1.081 289 A HN 0.655 nan 8.150 nan 0.000 0.611 290 T N -1.454 113.130 114.554 0.050 0.000 2.856 290 T HA 0.290 4.641 4.350 0.001 0.000 0.329 290 T C -0.491 174.261 174.700 0.086 0.000 1.094 290 T CA 0.307 62.417 62.100 0.018 0.000 1.112 290 T CB 0.311 69.203 68.868 0.039 0.000 1.009 290 T HN 0.981 nan 8.240 nan 0.000 0.550 291 F N 1.577 121.396 119.950 -0.218 0.000 3.102 291 F HA 0.564 5.092 4.527 0.001 0.000 0.359 291 F C 0.651 176.334 175.800 -0.194 0.000 1.243 291 F CA -1.003 56.901 58.000 -0.161 0.000 1.215 291 F CB 0.164 39.082 39.000 -0.136 0.000 1.549 291 F HN 0.888 nan 8.300 nan 0.000 0.657 292 A N 6.085 128.726 122.820 -0.298 0.000 1.929 292 A HA -0.172 4.148 4.320 0.001 0.000 0.221 292 A C -0.963 176.338 177.584 -0.472 0.000 1.211 292 A CA 2.642 54.474 52.037 -0.342 0.000 0.657 292 A CB -1.809 17.035 19.000 -0.259 0.000 0.827 292 A HN 0.621 nan 8.150 nan 0.000 0.462 293 P HA -0.105 nan 4.420 nan 0.000 0.215 293 P C 1.615 178.704 177.300 -0.352 0.000 1.153 293 P CA 1.453 64.206 63.100 -0.579 0.000 0.853 293 P CB -0.111 31.110 31.700 -0.798 0.000 0.788 294 V N 0.330 120.073 119.914 -0.285 0.000 2.427 294 V HA -0.211 3.910 4.120 0.001 0.000 0.248 294 V C 2.393 178.352 176.094 -0.224 0.000 1.051 294 V CA 1.857 64.067 62.300 -0.150 0.000 1.048 294 V CB -1.258 30.524 31.823 -0.069 0.000 0.666 294 V HN 0.265 nan 8.190 nan 0.000 0.456 295 N N 0.910 119.390 118.700 -0.367 0.000 2.120 295 N HA -0.202 4.539 4.740 0.001 0.000 0.188 295 N C 1.588 176.961 175.510 -0.228 0.000 1.024 295 N CA 2.109 54.983 53.050 -0.294 0.000 0.852 295 N CB -0.281 38.025 38.487 -0.301 0.000 1.003 295 N HN 0.653 nan 8.380 nan 0.000 0.424 296 N N -0.033 118.456 118.700 -0.351 0.000 2.142 296 N HA -0.095 4.646 4.740 0.001 0.000 0.186 296 N C 1.894 177.233 175.510 -0.284 0.000 1.023 296 N CA 0.974 53.731 53.050 -0.488 0.000 0.852 296 N CB 0.085 38.251 38.487 -0.535 0.000 0.998 296 N HN 0.014 nan 8.380 nan 0.000 0.424 297 V N 1.905 121.703 119.914 -0.194 0.000 2.287 297 V HA -0.270 3.851 4.120 0.001 0.000 0.248 297 V C 2.491 178.511 176.094 -0.125 0.000 1.053 297 V CA 2.006 64.229 62.300 -0.129 0.000 1.027 297 V CB -0.909 30.876 31.823 -0.064 0.000 0.646 297 V HN 0.326 nan 8.190 nan 0.000 0.447 298 A N 0.144 122.928 122.820 -0.059 0.000 1.851 298 A HA -0.174 4.147 4.320 0.001 0.000 0.216 298 A C 2.460 180.013 177.584 -0.052 0.000 1.195 298 A CA 2.455 54.501 52.037 0.014 0.000 0.622 298 A CB -1.077 18.017 19.000 0.155 0.000 0.831 298 A HN 0.596 nan 8.150 nan 0.000 0.444 299 A N -0.381 122.412 122.820 -0.047 0.000 1.908 299 A HA 0.128 4.448 4.320 0.001 0.000 0.218 299 A C 2.511 180.054 177.584 -0.070 0.000 1.181 299 A CA 2.327 54.347 52.037 -0.030 0.000 0.627 299 A CB -1.057 17.935 19.000 -0.013 0.000 0.818 299 A HN 1.131 nan 8.150 nan 0.000 0.445 300 A N -0.311 122.433 122.820 -0.126 0.000 1.877 300 A HA -0.044 4.277 4.320 0.001 0.000 0.216 300 A C 2.198 179.675 177.584 -0.178 0.000 1.186 300 A CA 1.535 53.505 52.037 -0.112 0.000 0.620 300 A CB -0.606 18.323 19.000 -0.117 0.000 0.822 300 A HN 0.470 nan 8.150 nan 0.000 0.443 301 L N -0.957 120.064 121.223 -0.338 0.000 2.027 301 L HA -0.219 4.122 4.340 0.001 0.000 0.206 301 L C 2.851 179.417 176.870 -0.506 0.000 1.074 301 L CA 1.349 55.825 54.840 -0.607 0.000 0.745 301 L CB -0.726 40.569 42.059 -1.273 0.000 0.898 301 L HN 0.679 nan 8.230 nan 0.000 0.433 302 C N 0.314 119.405 119.300 -0.348 0.000 2.398 302 C HA -0.254 4.207 4.460 0.001 0.000 0.276 302 C C 3.113 178.112 174.990 0.016 0.000 1.222 302 C CA 1.067 60.076 59.018 -0.014 0.000 1.746 302 C CB -0.787 27.003 27.740 0.082 0.000 2.039 302 C HN 0.572 nan 8.230 nan 0.000 0.470 303 A N 0.309 123.123 122.820 -0.010 0.000 1.933 303 A HA 0.145 4.466 4.320 0.001 0.000 0.218 303 A C 2.517 180.118 177.584 0.029 0.000 1.175 303 A CA 2.303 54.356 52.037 0.028 0.000 0.628 303 A CB -1.188 17.830 19.000 0.029 0.000 0.814 303 A HN 0.939 nan 8.150 nan 0.000 0.444 304 A N 0.261 123.072 122.820 -0.015 0.000 1.865 304 A HA -0.241 4.080 4.320 0.001 0.000 0.217 304 A C 1.794 179.399 177.584 0.036 0.000 1.191 304 A CA 2.035 54.076 52.037 0.006 0.000 0.623 304 A CB -0.764 18.213 19.000 -0.037 0.000 0.826 304 A HN 0.435 nan 8.150 nan 0.000 0.444 305 D N -0.555 119.874 120.400 0.048 0.000 2.218 305 D HA -0.084 4.556 4.640 0.001 0.000 0.204 305 D C 2.017 178.373 176.300 0.093 0.000 0.976 305 D CA 1.206 55.257 54.000 0.085 0.000 0.853 305 D CB -0.267 40.633 40.800 0.167 0.000 0.939 305 D HN 0.226 nan 8.370 nan 0.000 0.481 306 V N 1.283 121.257 119.914 0.100 0.000 2.283 306 V HA -0.193 3.928 4.120 0.001 0.000 0.243 306 V C 2.477 178.656 176.094 0.141 0.000 1.039 306 V CA 0.848 63.229 62.300 0.135 0.000 1.016 306 V CB -0.211 31.684 31.823 0.121 0.000 0.650 306 V HN 0.181 nan 8.190 nan 0.000 0.449 307 I N 0.217 120.857 120.570 0.116 0.000 2.248 307 I HA -0.284 3.887 4.170 0.001 0.000 0.248 307 I C 2.396 178.575 176.117 0.102 0.000 1.107 307 I CA 1.904 63.289 61.300 0.142 0.000 1.373 307 I CB -1.120 37.003 38.000 0.206 0.000 1.055 307 I HN 0.410 nan 8.210 nan 0.000 0.418 308 K N -0.103 120.287 120.400 -0.017 0.000 2.062 308 K HA -0.161 4.160 4.320 0.001 0.000 0.205 308 K C 2.154 178.662 176.600 -0.153 0.000 1.051 308 K CA 1.058 57.164 56.287 -0.302 0.000 0.941 308 K CB -0.329 31.967 32.500 -0.340 0.000 0.719 308 K HN 0.095 nan 8.250 nan 0.000 0.440 309 F N 2.180 122.047 119.950 -0.139 0.000 2.102 309 F HA -0.224 4.304 4.527 0.001 0.000 0.298 309 F C 1.837 177.584 175.800 -0.089 0.000 1.105 309 F CA 1.269 59.205 58.000 -0.106 0.000 1.239 309 F CB -0.077 38.886 39.000 -0.061 0.000 0.991 309 F HN -0.128 nan 8.300 nan 0.000 0.474 310 I N 0.596 121.131 120.570 -0.059 0.000 2.163 310 I HA -0.177 3.994 4.170 0.001 0.000 0.240 310 I C 2.873 178.880 176.117 -0.183 0.000 1.081 310 I CA 1.580 62.786 61.300 -0.156 0.000 1.353 310 I CB -2.310 35.681 38.000 -0.015 0.000 1.054 310 I HN 0.274 nan 8.210 nan 0.000 0.407 311 G N 0.400 109.142 108.800 -0.097 0.000 2.450 311 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 311 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 311 G C 1.106 175.948 174.900 -0.096 0.000 1.130 311 G CA 0.869 45.942 45.100 -0.045 0.000 0.760 311 G HN 0.407 nan 8.290 nan 0.000 0.557 312 K N -1.581 118.693 120.400 -0.210 0.000 3.407 312 K HA -0.272 4.049 4.320 0.001 0.000 0.312 312 K C 1.082 177.584 176.600 -0.164 0.000 1.302 312 K CA 1.550 57.709 56.287 -0.213 0.000 0.931 312 K CB -2.300 30.084 32.500 -0.193 0.000 1.257 312 K HN 0.839 nan 8.250 nan 0.000 0.454 313 Y N -0.906 119.268 120.300 -0.210 0.000 2.466 313 Y HA 0.477 5.028 4.550 0.001 0.000 0.272 313 Y C 0.526 176.303 175.900 -0.205 0.000 1.169 313 Y CA 0.192 58.159 58.100 -0.221 0.000 1.285 313 Y CB 0.687 38.981 38.460 -0.275 0.000 1.078 313 Y HN 0.069 nan 8.280 nan 0.000 0.523 314 S N 0.270 115.630 115.700 -0.566 0.000 2.556 314 S HA 0.476 4.946 4.470 0.001 0.000 0.280 314 S C -1.109 173.313 174.600 -0.297 0.000 1.141 314 S CA -0.101 57.858 58.200 -0.402 0.000 0.883 314 S CB 0.578 63.394 63.200 -0.639 0.000 1.103 314 S HN 0.629 nan 8.310 nan 0.000 0.453 315 E N 3.503 123.625 120.200 -0.131 0.000 2.366 315 E HA 0.454 4.804 4.350 0.001 0.000 0.266 315 E C -2.738 173.828 176.600 -0.058 0.000 1.015 315 E CA -1.133 55.224 56.400 -0.072 0.000 0.906 315 E CB -0.786 28.901 29.700 -0.023 0.000 0.979 315 E HN 0.572 nan 8.360 nan 0.000 0.443 316 P HA 0.041 nan 4.420 nan 0.000 0.268 316 P C 0.547 177.871 177.300 0.040 0.000 1.208 316 P CA -0.541 62.566 63.100 0.010 0.000 0.777 316 P CB 0.681 32.402 31.700 0.035 0.000 0.875 317 L N 1.825 123.113 121.223 0.108 0.000 2.131 317 L HA -0.089 4.252 4.340 0.001 0.000 0.206 317 L C 1.886 178.784 176.870 0.047 0.000 1.087 317 L CA 1.902 56.817 54.840 0.125 0.000 0.767 317 L CB -1.412 40.805 42.059 0.264 0.000 0.917 317 L HN 0.376 nan 8.230 nan 0.000 0.441 318 S N -1.472 114.251 115.700 0.038 0.000 2.671 318 S HA 0.091 4.562 4.470 0.001 0.000 0.220 318 S C 0.647 175.180 174.600 -0.111 0.000 0.951 318 S CA -0.424 57.693 58.200 -0.139 0.000 0.932 318 S CB -0.581 62.495 63.200 -0.207 0.000 0.777 318 S HN 0.036 nan 8.310 nan 0.000 0.508 319 L N 3.429 124.608 121.223 -0.073 0.000 2.513 319 L HA 0.232 4.572 4.340 0.001 0.000 0.272 319 L C 0.679 177.499 176.870 -0.083 0.000 1.187 319 L CA 0.664 55.453 54.840 -0.086 0.000 0.895 319 L CB -0.838 41.185 42.059 -0.060 0.000 1.147 319 L HN 0.318 nan 8.230 nan 0.000 0.483 320 N N 1.772 120.421 118.700 -0.086 0.000 2.753 320 N HA -0.237 4.504 4.740 0.001 0.000 0.251 320 N C -0.484 174.978 175.510 -0.079 0.000 1.097 320 N CA 1.088 54.096 53.050 -0.069 0.000 0.786 320 N CB -0.676 37.776 38.487 -0.058 0.000 1.137 320 N HN 0.647 nan 8.380 nan 0.000 0.566 321 K N -0.083 120.255 120.400 -0.104 0.000 2.527 321 K HA 0.435 4.756 4.320 0.001 0.000 0.260 321 K C -0.358 176.143 176.600 -0.166 0.000 0.937 321 K CA -0.667 55.543 56.287 -0.128 0.000 0.826 321 K CB 2.659 35.076 32.500 -0.138 0.000 1.359 321 K HN 0.014 nan 8.250 nan 0.000 0.434 322 R N 3.135 123.548 120.500 -0.144 0.000 2.288 322 R HA 0.407 4.748 4.340 0.001 0.000 0.326 322 R C -1.039 175.173 176.300 -0.147 0.000 0.959 322 R CA -0.369 55.649 56.100 -0.136 0.000 0.834 322 R CB 0.434 30.697 30.300 -0.062 0.000 1.157 322 R HN 0.570 nan 8.270 nan 0.000 0.470 323 I N 3.258 123.655 120.570 -0.288 0.000 2.359 323 I HA 0.432 4.602 4.170 0.001 0.000 0.294 323 I C 0.626 176.766 176.117 0.039 0.000 0.987 323 I CA -0.731 60.463 61.300 -0.176 0.000 1.225 323 I CB 2.072 39.838 38.000 -0.390 0.000 1.366 323 I HN 0.689 nan 8.210 nan 0.000 0.466 324 G N 6.610 115.536 108.800 0.211 0.000 2.452 324 G HA2 0.781 4.741 3.960 0.001 0.000 0.324 324 G HA3 0.781 4.741 3.960 0.001 0.000 0.324 324 G C -0.951 174.200 174.900 0.418 0.000 1.214 324 G CA -0.458 44.784 45.100 0.237 0.000 0.947 324 G HN 0.482 nan 8.290 nan 0.000 0.478 325 I N 1.607 122.357 120.570 0.299 0.000 2.447 325 I HA 0.286 4.456 4.170 0.001 0.000 0.287 325 I C -0.287 176.030 176.117 0.334 0.000 1.023 325 I CA -0.723 60.819 61.300 0.403 0.000 1.083 325 I CB 1.848 40.012 38.000 0.274 0.000 1.245 325 I HN 0.399 nan 8.210 nan 0.000 0.434 326 W N 4.056 125.418 121.300 0.104 0.000 2.237 326 W HA 0.141 4.803 4.660 0.003 0.000 0.335 326 W C 1.003 177.573 176.519 0.085 0.000 1.230 326 W CA -0.303 57.094 57.345 0.088 0.000 1.253 326 W CB 1.514 31.015 29.460 0.067 0.000 1.129 326 W HN 0.568 nan 8.180 nan 0.000 0.590 327 S N -1.367 114.485 115.700 0.254 0.000 2.578 327 S HA -0.083 4.388 4.470 0.001 0.000 0.228 327 S C 0.588 175.299 174.600 0.184 0.000 1.022 327 S CA 0.015 58.335 58.200 0.201 0.000 0.967 327 S CB -0.037 63.283 63.200 0.199 0.000 0.914 327 S HN 0.599 nan 8.310 nan 0.000 0.515 328 D N 0.798 121.320 120.400 0.204 0.000 2.379 328 D HA 0.196 4.837 4.640 0.001 0.000 0.208 328 D C 0.223 176.617 176.300 0.156 0.000 1.065 328 D CA 0.095 54.188 54.000 0.155 0.000 0.848 328 D CB 0.300 41.185 40.800 0.143 0.000 0.949 328 D HN 0.518 nan 8.370 nan 0.000 0.509 329 E N -0.263 120.054 120.200 0.196 0.000 2.430 329 E HA 0.328 4.678 4.350 0.001 0.000 0.279 329 E C -0.827 175.841 176.600 0.113 0.000 1.003 329 E CA -0.862 55.606 56.400 0.114 0.000 0.801 329 E CB 2.132 31.860 29.700 0.046 0.000 1.313 329 E HN -0.123 nan 8.360 nan 0.000 0.459 330 I N 2.739 123.339 120.570 0.051 0.000 2.260 330 I HA 0.208 4.379 4.170 0.001 0.000 0.297 330 I C -0.231 175.890 176.117 0.007 0.000 1.143 330 I CA 0.467 61.796 61.300 0.049 0.000 1.271 330 I CB -0.928 37.090 38.000 0.029 0.000 1.461 330 I HN 0.440 nan 8.210 nan 0.000 0.530 331 K N 6.518 126.942 120.400 0.040 0.000 2.569 331 K HA 0.495 4.816 4.320 0.001 0.000 0.259 331 K C -2.017 174.648 176.600 0.109 0.000 0.932 331 K CA -0.615 55.642 56.287 -0.050 0.000 0.833 331 K CB 2.314 34.591 32.500 -0.372 0.000 1.340 331 K HN 0.166 nan 8.250 nan 0.000 0.429 332 I N 3.689 124.318 120.570 0.099 0.000 2.498 332 I HA 0.410 4.581 4.170 0.001 0.000 0.290 332 I C -0.547 175.687 176.117 0.196 0.000 1.032 332 I CA -0.523 60.917 61.300 0.233 0.000 1.073 332 I CB 1.436 39.548 38.000 0.186 0.000 1.251 332 I HN 0.688 nan 8.210 nan 0.000 0.426 333 H N 4.364 123.557 119.070 0.204 0.000 2.895 333 H HA 0.649 5.205 4.556 0.000 0.000 0.373 333 H C -1.310 174.114 175.328 0.160 0.000 1.174 333 H CA -0.329 55.794 56.048 0.126 0.000 1.144 333 H CB 2.490 32.296 29.762 0.073 0.000 1.793 333 H HN 0.661 nan 8.280 nan 0.000 0.551 334 S N 3.613 119.055 115.700 -0.429 0.000 2.571 334 S HA 0.351 4.822 4.470 0.001 0.000 0.284 334 S C -1.013 173.419 174.600 -0.280 0.000 1.128 334 S CA -0.995 57.068 58.200 -0.228 0.000 0.970 334 S CB 2.347 65.452 63.200 -0.158 0.000 1.039 334 S HN 0.649 nan 8.310 nan 0.000 0.485 335 Q N 2.516 122.255 119.800 -0.102 0.000 2.261 335 Q HA 0.310 4.650 4.340 0.001 0.000 0.252 335 Q C -0.042 175.906 176.000 -0.088 0.000 0.915 335 Q CA -0.498 55.270 55.803 -0.059 0.000 0.915 335 Q CB 0.927 29.663 28.738 -0.004 0.000 1.204 335 Q HN 0.774 nan 8.270 nan 0.000 0.421 336 N N 3.008 121.663 118.700 -0.077 0.000 2.520 336 N HA 0.103 4.844 4.740 0.001 0.000 0.273 336 N C -0.543 174.923 175.510 -0.072 0.000 1.155 336 N CA 0.235 53.242 53.050 -0.072 0.000 0.967 336 N CB 0.589 39.042 38.487 -0.056 0.000 1.092 336 N HN 0.617 nan 8.380 nan 0.000 0.457 337 M N 2.698 122.255 119.600 -0.071 0.000 3.320 337 M HA 0.206 4.686 4.480 0.001 0.000 0.414 337 M C 0.563 176.838 176.300 -0.041 0.000 1.553 337 M CA -0.615 54.646 55.300 -0.066 0.000 0.742 337 M CB 1.132 33.686 32.600 -0.077 0.000 1.434 337 M HN 0.463 nan 8.290 nan 0.000 0.505 338 G N 1.137 109.915 108.800 -0.038 0.000 2.667 338 G HA2 0.276 4.236 3.960 0.001 0.000 0.250 338 G HA3 0.276 4.236 3.960 0.001 0.000 0.250 338 G C -0.221 174.670 174.900 -0.015 0.000 1.212 338 G CA -0.362 44.721 45.100 -0.029 0.000 0.874 338 G HN 0.504 nan 8.290 nan 0.000 0.561 339 R N -0.646 119.847 120.500 -0.011 0.000 2.590 339 R HA 0.342 4.682 4.340 0.001 0.000 0.274 339 R C -0.024 176.276 176.300 0.000 0.000 1.061 339 R CA 0.134 56.236 56.100 0.002 0.000 1.081 339 R CB 0.450 30.750 30.300 -0.000 0.000 0.984 339 R HN 0.451 nan 8.270 nan 0.000 0.448 340 S N 4.006 119.711 115.700 0.007 0.000 2.532 340 S HA 0.408 4.879 4.470 0.001 0.000 0.299 340 S C -1.718 172.887 174.600 0.008 0.000 1.105 340 S CA -1.637 56.565 58.200 0.004 0.000 1.018 340 S CB 1.791 64.991 63.200 0.001 0.000 1.021 340 S HN 0.650 nan 8.310 nan 0.000 0.483 341 P HA -0.002 nan 4.420 nan 0.000 0.223 341 P C 0.974 178.278 177.300 0.007 0.000 1.151 341 P CA 0.866 63.970 63.100 0.006 0.000 0.787 341 P CB -0.213 31.488 31.700 0.002 0.000 0.788 342 V N -2.546 117.371 119.914 0.006 0.000 3.189 342 V HA 0.255 4.376 4.120 0.001 0.000 0.366 342 V C 0.751 176.850 176.094 0.008 0.000 1.313 342 V CA -1.173 61.130 62.300 0.006 0.000 1.302 342 V CB -1.792 30.033 31.823 0.004 0.000 1.260 342 V HN 0.032 nan 8.190 nan 0.000 0.484 343 C N 2.177 121.485 119.300 0.012 0.000 2.593 343 C HA 0.455 4.916 4.460 0.001 0.000 0.409 343 C C 2.181 177.181 174.990 0.017 0.000 1.304 343 C CA 0.680 59.708 59.018 0.017 0.000 2.007 343 C CB 0.826 28.582 27.740 0.026 0.000 2.614 343 C HN 0.857 nan 8.230 nan 0.000 0.585 344 S N 3.371 119.081 115.700 0.017 0.000 2.660 344 S HA 0.025 4.496 4.470 0.001 0.000 0.223 344 S C 0.685 175.295 174.600 0.016 0.000 0.963 344 S CA 0.699 58.908 58.200 0.014 0.000 0.932 344 S CB -0.134 63.074 63.200 0.013 0.000 0.775 344 S HN 0.759 nan 8.310 nan 0.000 0.531 345 V N 0.291 120.219 119.914 0.023 0.000 3.102 345 V HA 0.080 4.201 4.120 0.001 0.000 0.225 345 V C 2.157 178.267 176.094 0.027 0.000 1.301 345 V CA 0.529 62.843 62.300 0.023 0.000 1.308 345 V CB 0.123 31.963 31.823 0.027 0.000 1.129 345 V HN 0.796 nan 8.190 nan 0.000 0.502 346 C N 0.522 119.847 119.300 0.043 0.000 2.906 346 C HA 0.458 4.918 4.460 0.001 0.000 0.274 346 C C 2.534 177.552 174.990 0.046 0.000 1.257 346 C CA -0.074 58.981 59.018 0.061 0.000 1.695 346 C CB -0.964 26.846 27.740 0.116 0.000 1.958 346 C HN 0.479 nan 8.230 nan 0.000 0.619 347 G N 1.491 110.309 108.800 0.031 0.000 2.513 347 G HA2 0.048 4.009 3.960 0.001 0.000 0.219 347 G HA3 0.048 4.009 3.960 0.001 0.000 0.219 347 G C 0.950 175.861 174.900 0.018 0.000 1.160 347 G CA 1.954 47.066 45.100 0.022 0.000 0.767 347 G HN 1.604 nan 8.290 nan 0.000 0.571 348 N N 0.000 118.710 118.700 0.016 0.000 1.763 348 N HA 0.000 4.741 4.740 0.001 0.000 0.220 348 N CA 0.000 53.057 53.050 0.012 0.000 0.885 348 N CB 0.000 38.496 38.487 0.015 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667