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 1ypl_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQX XXXXXXXXXF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.327 61.300 0.045 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 5.815 125.762 119.914 0.054 0.000 2.439 17 V HA 0.430 4.515 4.120 -0.057 0.000 0.282 17 V C 0.890 177.014 176.094 0.050 0.000 1.039 17 V CA -0.309 62.019 62.300 0.047 0.000 0.913 17 V CB 1.229 33.080 31.823 0.046 0.000 0.983 17 V HN 0.847 nan 8.190 nan 0.000 0.460 18 E N 1.675 121.899 120.200 0.039 0.000 2.513 18 E HA -0.182 4.133 4.350 -0.057 0.000 0.257 18 E C 0.612 177.238 176.600 0.043 0.000 1.098 18 E CA 0.933 57.355 56.400 0.037 0.000 0.752 18 E CB -1.175 28.549 29.700 0.039 0.000 1.324 18 E HN 1.001 nan 8.360 nan 0.000 0.403 19 G N 0.062 108.883 108.800 0.035 0.000 2.695 19 G HA2 0.671 4.597 3.960 -0.057 0.000 0.213 19 G HA3 0.671 4.597 3.960 -0.057 0.000 0.213 19 G C 0.055 174.964 174.900 0.015 0.000 1.406 19 G CA 0.424 45.541 45.100 0.029 0.000 1.049 19 G HN 0.374 nan 8.290 nan 0.000 0.573 20 S N -1.406 114.295 115.700 0.003 0.000 2.651 20 S HA 0.480 4.916 4.470 -0.057 0.000 0.279 20 S C -1.681 172.909 174.600 -0.016 0.000 1.148 20 S CA -0.815 57.385 58.200 -0.001 0.000 0.837 20 S CB 1.887 65.091 63.200 0.007 0.000 1.138 20 S HN 0.320 nan 8.310 nan 0.000 0.478 21 D N 1.826 122.222 120.400 -0.006 0.000 2.450 21 D HA 0.492 5.098 4.640 -0.057 0.000 0.247 21 D C 0.637 176.942 176.300 0.009 0.000 1.162 21 D CA 0.544 54.542 54.000 -0.004 0.000 0.879 21 D CB 0.748 41.568 40.800 0.033 0.000 1.163 21 D HN 0.859 nan 8.370 nan 0.000 0.472 22 A N 3.197 126.013 122.820 -0.006 0.000 2.406 22 A HA 0.146 4.432 4.320 -0.057 0.000 0.243 22 A C 0.553 178.191 177.584 0.091 0.000 1.082 22 A CA -0.245 51.795 52.037 0.006 0.000 0.786 22 A CB 0.255 19.223 19.000 -0.054 0.000 1.029 22 A HN 0.566 nan 8.150 nan 0.000 0.495 23 E N 0.400 120.604 120.200 0.007 0.000 2.349 23 E HA 0.268 4.583 4.350 -0.057 0.000 0.262 23 E C -0.287 176.266 176.600 -0.078 0.000 1.088 23 E CA -0.725 55.659 56.400 -0.027 0.000 0.899 23 E CB 0.555 30.226 29.700 -0.048 0.000 1.044 23 E HN 0.453 nan 8.360 nan 0.000 0.420 24 I N 1.989 122.462 120.570 -0.162 0.000 2.752 24 I HA -0.041 4.095 4.170 -0.057 0.000 0.289 24 I C 1.550 177.612 176.117 -0.091 0.000 1.197 24 I CA 1.011 62.199 61.300 -0.186 0.000 1.432 24 I CB -0.681 37.223 38.000 -0.160 0.000 1.359 24 I HN 0.916 nan 8.210 nan 0.000 0.571 25 G N 5.577 114.346 108.800 -0.052 0.000 2.166 25 G HA2 -0.365 3.560 3.960 -0.057 0.000 0.260 25 G HA3 -0.365 3.560 3.960 -0.057 0.000 0.260 25 G C 0.994 175.731 174.900 -0.272 0.000 0.986 25 G CA 0.695 45.716 45.100 -0.132 0.000 0.683 25 G HN 0.680 nan 8.290 nan 0.000 0.527 26 M N -0.034 119.409 119.600 -0.262 0.000 2.394 26 M HA 0.272 4.718 4.480 -0.057 0.000 0.264 26 M C 1.287 177.231 176.300 -0.594 0.000 1.073 26 M CA 1.933 57.028 55.300 -0.342 0.000 1.111 26 M CB 0.298 32.764 32.600 -0.223 0.000 1.401 26 M HN 0.423 nan 8.290 nan 0.000 0.448 27 S N 0.709 116.017 115.700 -0.653 0.000 2.359 27 S HA 0.355 4.791 4.470 -0.057 0.000 0.148 27 S C -2.136 171.856 174.600 -1.014 0.000 1.610 27 S CA -1.157 56.437 58.200 -1.010 0.000 1.274 27 S CB 0.603 63.466 63.200 -0.561 0.000 1.380 27 S HN 0.238 nan 8.310 nan 0.000 0.380 28 P HA 0.061 nan 4.420 nan 0.000 0.237 28 P C 0.695 177.803 177.300 -0.320 0.000 1.178 28 P CA 0.335 63.108 63.100 -0.545 0.000 0.766 28 P CB -0.372 31.076 31.700 -0.421 0.000 0.876 29 W N -0.958 120.330 121.300 -0.020 0.000 3.256 29 W HA 0.386 5.017 4.660 -0.049 0.000 0.269 29 W C 0.604 177.152 176.519 0.049 0.000 1.310 29 W CA -0.623 56.724 57.345 0.004 0.000 1.673 29 W CB -1.442 28.012 29.460 -0.010 0.000 1.115 29 W HN -0.154 nan 8.180 nan 0.000 0.686 30 Q N 2.157 121.988 119.800 0.052 0.000 2.289 30 Q HA 0.289 4.595 4.340 -0.057 0.000 0.273 30 Q C -0.735 175.417 176.000 0.252 0.000 1.029 30 Q CA 0.254 56.140 55.803 0.139 0.000 0.896 30 Q CB 0.869 29.581 28.738 -0.043 0.000 1.182 30 Q HN 0.115 nan 8.270 nan 0.000 0.385 31 V N 5.590 125.686 119.914 0.304 0.000 2.680 31 V HA 0.464 4.549 4.120 -0.057 0.000 0.309 31 V C -0.407 175.913 176.094 0.378 0.000 1.052 31 V CA -0.872 61.608 62.300 0.300 0.000 0.908 31 V CB 1.911 33.873 31.823 0.232 0.000 1.001 31 V HN 0.929 nan 8.190 nan 0.000 0.431 32 M N 5.095 124.852 119.600 0.262 0.000 2.167 32 M HA 0.537 4.983 4.480 -0.057 0.000 0.333 32 M C -1.602 174.779 176.300 0.136 0.000 1.030 32 M CA -0.520 54.879 55.300 0.164 0.000 0.963 32 M CB 1.025 33.496 32.600 -0.214 0.000 1.589 32 M HN 0.523 nan 8.290 nan 0.000 0.431 33 L N 5.697 127.018 121.223 0.163 0.000 2.281 33 L HA 0.423 4.729 4.340 -0.057 0.000 0.285 33 L C -1.239 175.741 176.870 0.183 0.000 1.074 33 L CA -0.246 54.682 54.840 0.147 0.000 0.817 33 L CB 0.856 42.980 42.059 0.108 0.000 1.168 33 L HN 0.688 nan 8.230 nan 0.000 0.434 34 F N 4.584 124.527 119.950 -0.011 0.000 2.518 34 F HA 0.454 4.958 4.527 -0.038 0.000 0.323 34 F C 0.400 176.185 175.800 -0.024 0.000 1.129 34 F CA -0.697 57.284 58.000 -0.031 0.000 0.920 34 F CB 1.224 40.194 39.000 -0.051 0.000 1.160 34 F HN 0.414 nan 8.300 nan 0.000 0.440 35 R N 2.143 122.346 120.500 -0.496 0.000 2.896 35 R HA 0.298 4.604 4.340 -0.057 0.000 0.258 35 R C -0.200 175.751 176.300 -0.583 0.000 1.240 35 R CA -0.365 55.485 56.100 -0.416 0.000 1.109 35 R CB 0.504 30.612 30.300 -0.320 0.000 1.081 35 R HN 0.677 nan 8.270 nan 0.000 0.562 36 S N 1.670 117.284 115.700 -0.143 0.000 2.498 36 S HA 0.139 4.574 4.470 -0.057 0.000 0.281 36 S C -2.031 172.500 174.600 -0.115 0.000 1.265 36 S CA -1.219 56.911 58.200 -0.117 0.000 1.071 36 S CB 0.433 63.589 63.200 -0.073 0.000 0.894 36 S HN 0.322 nan 8.310 nan 0.000 0.491 37 P HA 0.120 nan 4.420 nan 0.000 0.275 37 P C -0.880 176.284 177.300 -0.227 0.000 1.227 37 P CA -0.513 62.510 63.100 -0.129 0.000 0.781 37 P CB 0.479 32.123 31.700 -0.093 0.000 0.906 38 Q N 2.622 122.277 119.800 -0.241 0.000 2.318 38 Q HA -0.004 4.302 4.340 -0.057 0.000 0.270 38 Q C 0.541 176.248 176.000 -0.489 0.000 1.237 38 Q CA 0.960 56.492 55.803 -0.452 0.000 0.937 38 Q CB -0.252 28.454 28.738 -0.054 0.000 1.375 38 Q HN 0.606 nan 8.270 nan 0.000 0.452 39 E N 0.873 120.595 120.200 -0.797 0.000 2.445 39 E HA 0.394 4.709 4.350 -0.057 0.000 0.279 39 E C -1.300 175.169 176.600 -0.219 0.000 1.018 39 E CA -1.100 55.111 56.400 -0.315 0.000 0.816 39 E CB 0.899 30.497 29.700 -0.169 0.000 1.356 39 E HN 0.230 nan 8.360 nan 0.000 0.462 40 L N 2.211 123.456 121.223 0.036 0.000 2.477 40 L HA 0.152 4.458 4.340 -0.057 0.000 0.272 40 L C -0.187 176.707 176.870 0.041 0.000 1.157 40 L CA 0.297 55.196 54.840 0.098 0.000 0.889 40 L CB 0.229 42.354 42.059 0.109 0.000 1.158 40 L HN 0.792 nan 8.230 nan 0.000 0.473 41 L N 3.909 125.161 121.223 0.049 0.000 2.286 41 L HA 0.218 4.524 4.340 -0.057 0.000 0.203 41 L C 0.398 177.306 176.870 0.064 0.000 1.068 41 L CA 0.211 55.069 54.840 0.030 0.000 0.811 41 L CB 0.329 42.389 42.059 0.002 0.000 0.989 41 L HN 0.665 nan 8.230 nan 0.000 0.467 42 c N -2.238 116.423 118.600 0.102 0.000 3.216 42 c HA 0.545 5.081 4.570 -0.057 0.000 0.346 42 c C 0.264 174.466 174.090 0.187 0.000 1.384 42 c CA -0.987 55.411 56.329 0.115 0.000 1.208 42 c CB 0.928 43.466 42.510 0.047 0.000 1.483 42 c HN 0.421 nan 8.230 nan 0.000 0.453 43 G N 0.071 108.992 108.800 0.202 0.000 2.531 43 G HA2 0.924 4.849 3.960 -0.057 0.000 0.313 43 G HA3 0.924 4.849 3.960 -0.057 0.000 0.313 43 G C -0.584 174.434 174.900 0.198 0.000 1.238 43 G CA 0.417 45.668 45.100 0.251 0.000 0.994 43 G HN 1.859 nan 8.290 nan 0.000 0.493 44 A N -1.192 121.761 122.820 0.221 0.000 2.456 44 A HA 0.750 5.036 4.320 -0.057 0.000 0.294 44 A C -0.542 177.181 177.584 0.231 0.000 1.057 44 A CA 0.236 52.396 52.037 0.205 0.000 0.623 44 A CB 0.712 19.825 19.000 0.188 0.000 1.338 44 A HN 2.178 nan 8.150 nan 0.000 0.464 45 S N -0.318 115.520 115.700 0.229 0.000 2.538 45 S HA 0.655 5.091 4.470 -0.057 0.000 0.288 45 S C -1.148 173.596 174.600 0.241 0.000 1.108 45 S CA -0.502 57.846 58.200 0.247 0.000 0.971 45 S CB 1.372 64.694 63.200 0.204 0.000 1.041 45 S HN 1.937 nan 8.310 nan 0.000 0.483 46 L N 4.909 126.291 121.223 0.266 0.000 2.281 46 L HA 0.552 4.858 4.340 -0.057 0.000 0.285 46 L C 0.522 177.504 176.870 0.187 0.000 1.074 46 L CA -0.168 54.811 54.840 0.232 0.000 0.817 46 L CB 0.475 42.666 42.059 0.220 0.000 1.168 46 L HN 0.869 nan 8.230 nan 0.000 0.434 47 I N 0.916 121.603 120.570 0.195 0.000 4.187 47 I HA 0.403 4.538 4.170 -0.057 0.000 0.326 47 I C 0.441 176.655 176.117 0.161 0.000 1.302 47 I CA 0.269 61.653 61.300 0.139 0.000 1.196 47 I CB 0.150 38.231 38.000 0.134 0.000 1.095 47 I HN 0.579 nan 8.210 nan 0.000 0.411 48 S N 0.514 116.371 115.700 0.263 0.000 2.790 48 S HA 0.260 4.696 4.470 -0.057 0.000 0.292 48 S C -0.131 174.716 174.600 0.412 0.000 1.197 48 S CA 0.015 58.412 58.200 0.328 0.000 0.851 48 S CB 0.983 64.383 63.200 0.333 0.000 1.217 48 S HN 0.244 nan 8.310 nan 0.000 0.526 49 D N -0.237 120.387 120.400 0.374 0.000 2.363 49 D HA 0.061 4.667 4.640 -0.057 0.000 0.220 49 D C 1.016 177.382 176.300 0.111 0.000 0.994 49 D CA 0.407 54.531 54.000 0.207 0.000 0.890 49 D CB -0.104 40.592 40.800 -0.174 0.000 0.906 49 D HN 0.439 nan 8.370 nan 0.000 0.530 50 R N -1.389 119.177 120.500 0.110 0.000 2.549 50 R HA 0.181 4.487 4.340 -0.057 0.000 0.361 50 R C -0.867 175.273 176.300 -0.268 0.000 0.969 50 R CA -0.280 55.760 56.100 -0.100 0.000 1.158 50 R CB 0.442 30.615 30.300 -0.212 0.000 1.456 50 R HN 0.099 nan 8.270 nan 0.000 0.540 51 W N 0.431 121.797 121.300 0.110 0.000 2.739 51 W HA 0.476 5.101 4.660 -0.057 0.000 0.331 51 W C -0.517 176.074 176.519 0.121 0.000 1.049 51 W CA -0.684 56.724 57.345 0.105 0.000 1.234 51 W CB 1.907 31.414 29.460 0.078 0.000 1.404 51 W HN -0.378 nan 8.180 nan 0.000 0.477 52 V N 4.875 125.007 119.914 0.364 0.000 2.540 52 V HA 0.451 4.537 4.120 -0.057 0.000 0.302 52 V C -0.827 175.444 176.094 0.295 0.000 1.035 52 V CA -1.018 61.449 62.300 0.280 0.000 0.873 52 V CB 1.547 33.493 31.823 0.204 0.000 0.992 52 V HN 0.383 nan 8.190 nan 0.000 0.428 53 L N 4.501 125.878 121.223 0.258 0.000 2.325 53 L HA 0.916 5.221 4.340 -0.057 0.000 0.278 53 L C -0.055 176.945 176.870 0.216 0.000 1.023 53 L CA 0.897 55.888 54.840 0.252 0.000 0.811 53 L CB 2.013 44.212 42.059 0.233 0.000 1.249 53 L HN 0.824 nan 8.230 nan 0.000 0.431 54 T N 2.591 117.265 114.554 0.201 0.000 2.671 54 T HA 0.789 5.104 4.350 -0.057 0.000 0.300 54 T C -1.367 173.393 174.700 0.101 0.000 1.238 54 T CA -0.073 62.112 62.100 0.141 0.000 1.020 54 T CB 1.138 70.071 68.868 0.109 0.000 1.503 54 T HN 0.916 nan 8.240 nan 0.000 0.497 55 A N 0.706 123.537 122.820 0.018 0.000 2.327 55 A HA 0.707 4.993 4.320 -0.057 0.000 0.283 55 A C 1.547 179.038 177.584 -0.156 0.000 1.127 55 A CA 0.292 52.306 52.037 -0.039 0.000 0.810 55 A CB 0.199 19.164 19.000 -0.059 0.000 1.066 55 A HN 1.219 nan 8.150 nan 0.000 0.492 56 A N 1.333 124.007 122.820 -0.243 0.000 1.940 56 A HA -0.204 4.082 4.320 -0.057 0.000 0.219 56 A C 1.814 179.171 177.584 -0.379 0.000 1.176 56 A CA 1.935 53.684 52.037 -0.480 0.000 0.631 56 A CB -1.044 17.221 19.000 -1.225 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.880 117.059 119.070 -0.220 0.000 2.545 57 H HA -0.056 4.466 4.556 -0.057 0.000 0.282 57 H C 1.818 177.167 175.328 0.035 0.000 1.020 57 H CA 1.300 57.372 56.048 0.040 0.000 1.243 57 H CB -0.773 29.088 29.762 0.166 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 c N 1.091 119.446 118.600 -0.408 0.000 2.432 58 c HA 0.171 4.706 4.570 -0.057 0.000 0.280 58 c C 1.537 175.573 174.090 -0.090 0.000 1.353 58 c CA 0.030 56.207 56.329 -0.252 0.000 1.766 58 c CB -0.691 41.686 42.510 -0.223 0.000 1.924 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N -0.593 120.585 121.223 -0.075 0.000 2.298 59 L HA 0.438 4.744 4.340 -0.057 0.000 0.268 59 L C 0.531 177.386 176.870 -0.025 0.000 1.010 59 L CA -0.168 54.649 54.840 -0.039 0.000 0.812 59 L CB 1.126 43.167 42.059 -0.029 0.000 1.331 59 L HN 0.000 nan 8.230 nan 0.000 0.450 60 T N -2.323 112.203 114.554 -0.046 0.000 2.902 60 T HA 0.185 4.500 4.350 -0.057 0.000 0.280 60 T C 0.863 175.533 174.700 -0.050 0.000 0.992 60 T CA -0.349 61.720 62.100 -0.051 0.000 1.015 60 T CB 1.293 70.131 68.868 -0.049 0.000 1.044 60 T HN 0.613 nan 8.240 nan 0.000 0.520 61 E N 1.492 121.656 120.200 -0.061 0.000 2.108 61 E HA -0.174 4.142 4.350 -0.057 0.000 0.203 61 E C 1.725 178.301 176.600 -0.041 0.000 1.022 61 E CA 1.992 58.358 56.400 -0.057 0.000 0.823 61 E CB -0.271 29.384 29.700 -0.074 0.000 0.744 61 E HN 0.612 nan 8.360 nan 0.000 0.456 62 N N 0.531 119.207 118.700 -0.041 0.000 2.521 62 N HA -0.053 4.653 4.740 -0.057 0.000 0.188 62 N C 0.271 175.761 175.510 -0.033 0.000 1.146 62 N CA 0.491 53.521 53.050 -0.033 0.000 0.893 62 N CB 0.151 38.618 38.487 -0.033 0.000 0.975 62 N HN 0.165 nan 8.380 nan 0.000 0.451 63 D N 0.188 120.566 120.400 -0.038 0.000 2.317 63 D HA 0.053 4.659 4.640 -0.057 0.000 0.211 63 D C 0.889 177.161 176.300 -0.047 0.000 0.966 63 D CA 0.412 54.385 54.000 -0.046 0.000 0.876 63 D CB 0.452 41.222 40.800 -0.050 0.000 0.927 63 D HN 0.359 nan 8.370 nan 0.000 0.519 64 L N -3.080 118.128 121.223 -0.025 0.000 2.389 64 L HA 0.618 4.923 4.340 -0.057 0.000 0.249 64 L C -1.266 175.626 176.870 0.037 0.000 1.083 64 L CA -1.147 53.690 54.840 -0.006 0.000 0.876 64 L CB 1.795 43.853 42.059 -0.002 0.000 1.489 64 L HN -0.349 nan 8.230 nan 0.000 0.412 65 L N 1.211 122.491 121.223 0.095 0.000 2.371 65 L HA 0.783 5.089 4.340 -0.057 0.000 0.262 65 L C -0.715 176.228 176.870 0.123 0.000 1.006 65 L CA -1.206 53.703 54.840 0.115 0.000 0.818 65 L CB 2.374 44.537 42.059 0.173 0.000 1.354 65 L HN 0.629 nan 8.230 nan 0.000 0.415 66 V N -0.174 119.793 119.914 0.087 0.000 2.435 66 V HA 0.638 4.724 4.120 -0.057 0.000 0.290 66 V C -0.570 175.561 176.094 0.061 0.000 1.030 66 V CA -0.585 61.769 62.300 0.090 0.000 0.881 66 V CB 1.553 33.433 31.823 0.094 0.000 0.983 66 V HN 0.767 nan 8.190 nan 0.000 0.445 67 R N 5.515 126.037 120.500 0.037 0.000 2.393 67 R HA 0.745 5.050 4.340 -0.057 0.000 0.315 67 R C -1.003 175.315 176.300 0.030 0.000 0.952 67 R CA -0.518 55.572 56.100 -0.017 0.000 0.842 67 R CB 1.879 32.089 30.300 -0.150 0.000 1.163 67 R HN 0.795 nan 8.270 nan 0.000 0.450 68 I N 0.569 121.173 120.570 0.056 0.000 2.530 68 I HA 0.467 4.603 4.170 -0.057 0.000 0.297 68 I C 1.010 177.178 176.117 0.084 0.000 1.011 68 I CA -0.622 60.740 61.300 0.102 0.000 1.107 68 I CB 2.072 40.148 38.000 0.126 0.000 1.285 68 I HN 0.879 nan 8.210 nan 0.000 0.436 69 G N 3.254 112.122 108.800 0.113 0.000 2.141 69 G HA2 -0.214 3.712 3.960 -0.057 0.000 0.242 69 G HA3 -0.214 3.712 3.960 -0.057 0.000 0.242 69 G C 0.074 175.012 174.900 0.065 0.000 0.982 69 G CA -0.361 44.801 45.100 0.104 0.000 0.662 69 G HN 0.601 nan 8.290 nan 0.000 0.527 70 K N -1.133 119.339 120.400 0.121 0.000 2.098 70 K HA 0.601 4.887 4.320 -0.057 0.000 0.257 70 K C 0.729 177.546 176.600 0.361 0.000 0.999 70 K CA -0.294 56.073 56.287 0.132 0.000 0.924 70 K CB 1.249 33.736 32.500 -0.022 0.000 1.028 70 K HN 0.319 nan 8.250 nan 0.000 0.466 71 H N -0.261 118.919 119.070 0.182 0.000 2.027 71 H HA 0.113 4.622 4.556 -0.079 0.000 0.209 71 H C 0.082 175.592 175.328 0.303 0.000 0.903 71 H CA 0.244 56.419 56.048 0.212 0.000 1.078 71 H CB 0.318 30.104 29.762 0.040 0.000 1.248 71 H HN 0.478 nan 8.280 nan 0.000 0.432 72 S N 1.177 116.939 115.700 0.102 0.000 2.537 72 S HA 0.025 4.461 4.470 -0.057 0.000 0.286 72 S C 1.496 176.024 174.600 -0.120 0.000 1.299 72 S CA -0.069 58.129 58.200 -0.003 0.000 1.067 72 S CB 0.472 63.659 63.200 -0.022 0.000 0.864 72 S HN 0.534 nan 8.310 nan 0.000 0.494 73 R N 2.457 122.883 120.500 -0.123 0.000 2.070 73 R HA -0.095 4.210 4.340 -0.057 0.000 0.233 73 R C 2.209 178.323 176.300 -0.309 0.000 1.137 73 R CA 2.267 58.138 56.100 -0.381 0.000 0.945 73 R CB -0.809 29.464 30.300 -0.045 0.000 0.845 73 R HN 0.857 nan 8.270 nan 0.000 0.430 74 T N -1.728 112.740 114.554 -0.143 0.000 3.031 74 T HA 0.026 4.342 4.350 -0.057 0.000 0.254 74 T C 1.070 175.712 174.700 -0.097 0.000 1.060 74 T CA -0.186 61.856 62.100 -0.096 0.000 1.135 74 T CB -0.115 68.735 68.868 -0.031 0.000 0.896 74 T HN 0.236 nan 8.240 nan 0.000 0.472 75 R N 0.079 120.526 120.500 -0.089 0.000 2.594 75 R HA 0.287 4.593 4.340 -0.057 0.000 0.272 75 R C 0.309 176.574 176.300 -0.059 0.000 1.074 75 R CA -0.709 55.357 56.100 -0.056 0.000 1.105 75 R CB 0.172 30.442 30.300 -0.051 0.000 1.008 75 R HN 0.340 nan 8.270 nan 0.000 0.472 76 Y N 2.823 123.044 120.300 -0.132 0.000 2.675 76 Y HA 0.344 4.869 4.550 -0.041 0.000 0.446 76 Y C -0.336 175.494 175.900 -0.116 0.000 1.418 76 Y CA -0.425 57.589 58.100 -0.145 0.000 1.932 76 Y CB 0.537 38.925 38.460 -0.120 0.000 1.777 76 Y HN 0.674 nan 8.280 nan 0.000 0.650 77 R N 0.825 120.876 120.500 -0.749 0.000 2.563 77 R HA 0.197 4.503 4.340 -0.057 0.000 0.262 77 R C -1.035 175.099 176.300 -0.278 0.000 1.128 77 R CA -0.175 55.620 56.100 -0.508 0.000 0.969 77 R CB 0.497 30.690 30.300 -0.178 0.000 1.251 77 R HN 0.837 nan 8.270 nan 0.000 0.442 78 N N 2.124 120.713 118.700 -0.184 0.000 2.909 78 N HA -0.211 4.494 4.740 -0.057 0.000 0.242 78 N C 0.130 175.565 175.510 -0.124 0.000 0.975 78 N CA 2.014 55.003 53.050 -0.101 0.000 0.921 78 N CB -1.022 37.424 38.487 -0.069 0.000 1.112 78 N HN 0.643 nan 8.380 nan 0.000 0.581 79 I N -0.443 119.997 120.570 -0.217 0.000 3.669 79 I HA 0.020 4.156 4.170 -0.057 0.000 0.255 79 I C 0.976 176.991 176.117 -0.171 0.000 1.144 79 I CA -0.144 60.996 61.300 -0.266 0.000 1.447 79 I CB 0.032 37.752 38.000 -0.468 0.000 1.622 79 I HN 0.123 nan 8.210 nan 0.000 0.435 80 E N 3.100 123.172 120.200 -0.214 0.000 2.374 80 E HA 0.238 4.553 4.350 -0.057 0.000 0.260 80 E C -0.826 175.746 176.600 -0.047 0.000 1.101 80 E CA -0.385 55.944 56.400 -0.118 0.000 0.907 80 E CB 0.855 30.459 29.700 -0.160 0.000 1.014 80 E HN -0.085 nan 8.360 nan 0.000 0.427 81 K N 1.973 122.383 120.400 0.017 0.000 2.324 81 K HA 0.489 4.774 4.320 -0.057 0.000 0.253 81 K C -0.741 175.890 176.600 0.051 0.000 0.932 81 K CA -0.745 55.573 56.287 0.051 0.000 0.799 81 K CB 1.641 34.182 32.500 0.069 0.000 1.154 81 K HN 0.553 nan 8.250 nan 0.000 0.425 82 I N 1.722 122.328 120.570 0.059 0.000 2.362 82 I HA 0.294 4.430 4.170 -0.057 0.000 0.289 82 I C -0.260 175.879 176.117 0.037 0.000 0.994 82 I CA -0.428 60.897 61.300 0.041 0.000 1.158 82 I CB 1.714 39.735 38.000 0.035 0.000 1.315 82 I HN 0.336 nan 8.210 nan 0.000 0.451 83 S N 6.600 122.323 115.700 0.038 0.000 2.536 83 S HA 0.641 5.077 4.470 -0.057 0.000 0.298 83 S C -0.389 174.223 174.600 0.021 0.000 1.083 83 S CA -0.806 57.410 58.200 0.027 0.000 0.995 83 S CB 2.113 65.330 63.200 0.028 0.000 1.058 83 S HN 0.457 nan 8.310 nan 0.000 0.488 84 M N 2.345 121.948 119.600 0.004 0.000 2.342 84 M HA 0.454 4.900 4.480 -0.057 0.000 0.332 84 M C -0.890 175.395 176.300 -0.024 0.000 1.166 84 M CA -0.454 54.843 55.300 -0.005 0.000 1.086 84 M CB 0.661 33.254 32.600 -0.012 0.000 1.541 84 M HN 0.432 nan 8.290 nan 0.000 0.462 85 L N 1.034 122.240 121.223 -0.028 0.000 2.292 85 L HA 0.353 4.658 4.340 -0.057 0.000 0.284 85 L C 0.880 177.705 176.870 -0.074 0.000 1.065 85 L CA -0.379 54.429 54.840 -0.052 0.000 0.806 85 L CB 0.762 42.795 42.059 -0.043 0.000 1.175 85 L HN 0.836 nan 8.230 nan 0.000 0.431 86 E N 2.179 122.317 120.200 -0.103 0.000 2.075 86 E HA -0.017 4.299 4.350 -0.057 0.000 0.190 86 E C 0.048 176.565 176.600 -0.138 0.000 0.969 86 E CA 0.697 57.033 56.400 -0.107 0.000 0.815 86 E CB 0.637 30.267 29.700 -0.116 0.000 0.776 86 E HN 0.546 nan 8.360 nan 0.000 0.457 87 K N 0.018 120.310 120.400 -0.181 0.000 2.572 87 K HA 0.387 4.673 4.320 -0.057 0.000 0.263 87 K C -1.805 174.579 176.600 -0.360 0.000 0.932 87 K CA -0.330 55.768 56.287 -0.315 0.000 0.838 87 K CB 1.372 33.616 32.500 -0.427 0.000 1.366 87 K HN 0.041 nan 8.250 nan 0.000 0.425 88 I N 3.789 124.106 120.570 -0.421 0.000 2.437 88 I HA 0.419 4.555 4.170 -0.057 0.000 0.298 88 I C -0.869 174.959 176.117 -0.483 0.000 0.984 88 I CA -0.887 60.257 61.300 -0.260 0.000 1.214 88 I CB 1.135 39.066 38.000 -0.115 0.000 1.365 88 I HN 0.550 nan 8.210 nan 0.000 0.469 89 Y N 5.881 126.274 120.300 0.155 0.000 2.333 89 Y HA 0.501 5.016 4.550 -0.058 0.000 0.324 89 Y C -0.326 175.813 175.900 0.399 0.000 1.033 89 Y CA -0.503 57.744 58.100 0.245 0.000 1.224 89 Y CB 1.267 39.879 38.460 0.252 0.000 1.120 89 Y HN 0.291 nan 8.280 nan 0.000 0.457 90 I N 3.011 123.828 120.570 0.412 0.000 2.437 90 I HA 0.199 4.334 4.170 -0.057 0.000 0.298 90 I C 0.329 176.562 176.117 0.192 0.000 0.984 90 I CA -0.974 60.486 61.300 0.267 0.000 1.214 90 I CB 0.905 38.998 38.000 0.155 0.000 1.365 90 I HN 0.582 nan 8.210 nan 0.000 0.469 91 H N 8.184 127.068 119.070 -0.310 0.000 3.157 91 H HA 0.013 4.535 4.556 -0.058 0.000 0.299 91 H C -1.550 173.698 175.328 -0.134 0.000 0.961 91 H CA -0.851 54.802 56.048 -0.658 0.000 1.428 91 H CB 1.172 30.423 29.762 -0.853 0.000 1.459 91 H HN 0.366 nan 8.280 nan 0.000 0.566 92 P HA -0.090 nan 4.420 nan 0.000 0.222 92 P C 0.601 177.999 177.300 0.164 0.000 1.147 92 P CA 1.103 64.278 63.100 0.126 0.000 0.790 92 P CB 0.289 32.048 31.700 0.098 0.000 0.780 93 R N -1.667 118.967 120.500 0.224 0.000 2.427 93 R HA 0.105 4.411 4.340 -0.057 0.000 0.262 93 R C 0.376 176.722 176.300 0.076 0.000 0.943 93 R CA -0.668 55.507 56.100 0.126 0.000 1.081 93 R CB -0.415 29.948 30.300 0.105 0.000 1.166 93 R HN 0.145 nan 8.270 nan 0.000 0.534 94 Y N 2.421 122.733 120.300 0.020 0.000 2.805 94 Y HA -0.101 4.415 4.550 -0.056 0.000 0.331 94 Y C 0.121 176.015 175.900 -0.010 0.000 1.241 94 Y CA -0.389 57.706 58.100 -0.010 0.000 1.546 94 Y CB 0.087 38.593 38.460 0.078 0.000 1.248 94 Y HN -0.104 nan 8.280 nan 0.000 0.559 95 N N 8.672 127.126 118.700 -0.409 0.000 3.083 95 N HA 0.025 4.730 4.740 -0.057 0.000 0.260 95 N C -0.428 174.641 175.510 -0.736 0.000 1.163 95 N CA -0.520 52.190 53.050 -0.566 0.000 1.060 95 N CB -0.260 38.028 38.487 -0.332 0.000 1.345 95 N HN 0.807 nan 8.380 nan 0.000 0.515 96 W N 3.328 124.073 121.300 -0.925 0.000 1.830 96 W HA 0.198 4.823 4.660 -0.057 0.000 0.461 96 W C 0.883 177.213 176.519 -0.315 0.000 0.613 96 W CA -0.628 56.337 57.345 -0.633 0.000 2.422 96 W CB -0.673 28.487 29.460 -0.501 0.000 1.059 96 W HN 0.454 nan 8.180 nan 0.000 0.479 97 E N 3.119 123.114 120.200 -0.341 0.000 2.164 97 E HA -0.348 3.967 4.350 -0.057 0.000 0.233 97 E C 0.978 177.394 176.600 -0.306 0.000 1.073 97 E CA 3.024 59.258 56.400 -0.278 0.000 0.941 97 E CB -0.147 29.398 29.700 -0.259 0.000 0.820 97 E HN 0.483 nan 8.360 nan 0.000 0.486 98 N N -1.112 117.395 118.700 -0.322 0.000 2.232 98 N HA 0.073 4.778 4.740 -0.057 0.000 0.240 98 N C 0.245 175.525 175.510 -0.384 0.000 1.307 98 N CA 0.095 52.885 53.050 -0.433 0.000 0.859 98 N CB 0.085 38.349 38.487 -0.371 0.000 1.260 98 N HN 0.324 nan 8.380 nan 0.000 0.501 99 L N -0.375 120.722 121.223 -0.212 0.000 4.040 99 L HA -0.226 4.080 4.340 -0.057 0.000 0.410 99 L C -0.539 176.403 176.870 0.119 0.000 1.187 99 L CA 0.657 55.522 54.840 0.041 0.000 0.956 99 L CB -1.705 40.399 42.059 0.076 0.000 2.022 99 L HN 0.263 nan 8.230 nan 0.000 0.897 100 D N 1.480 121.876 120.400 -0.008 0.000 2.472 100 D HA 0.147 4.753 4.640 -0.057 0.000 0.237 100 D C 0.931 177.259 176.300 0.048 0.000 1.141 100 D CA 0.499 54.508 54.000 0.016 0.000 0.875 100 D CB 0.438 41.202 40.800 -0.060 0.000 1.192 100 D HN 0.206 nan 8.370 nan 0.000 0.450 101 R N 1.536 122.032 120.500 -0.007 0.000 3.336 101 R HA -0.207 4.099 4.340 -0.057 0.000 0.260 101 R C -0.769 175.535 176.300 0.007 0.000 1.032 101 R CA 0.384 56.393 56.100 -0.152 0.000 0.693 101 R CB -1.728 28.297 30.300 -0.458 0.000 1.134 101 R HN 0.436 nan 8.270 nan 0.000 0.433 102 D N 1.401 121.872 120.400 0.117 0.000 2.498 102 D HA 0.363 4.968 4.640 -0.057 0.000 0.229 102 D C -0.165 176.143 176.300 0.014 0.000 1.188 102 D CA 0.255 54.320 54.000 0.108 0.000 1.028 102 D CB 0.112 41.066 40.800 0.257 0.000 1.087 102 D HN 0.388 nan 8.370 nan 0.000 0.510 103 I N 1.204 121.712 120.570 -0.104 0.000 2.787 103 I HA 0.605 4.741 4.170 -0.057 0.000 0.294 103 I C -1.881 174.228 176.117 -0.014 0.000 1.365 103 I CA -0.477 60.821 61.300 -0.003 0.000 1.029 103 I CB 1.634 39.675 38.000 0.068 0.000 1.313 103 I HN 0.291 nan 8.210 nan 0.000 0.431 104 A N 6.918 129.849 122.820 0.185 0.000 2.594 104 A HA 0.842 5.128 4.320 -0.057 0.000 0.295 104 A C -2.168 175.684 177.584 0.446 0.000 1.071 104 A CA -0.502 51.740 52.037 0.343 0.000 0.685 104 A CB 1.723 20.816 19.000 0.154 0.000 1.285 104 A HN 0.595 nan 8.150 nan 0.000 0.405 105 L N 0.996 122.550 121.223 0.552 0.000 2.342 105 L HA 0.744 5.049 4.340 -0.057 0.000 0.271 105 L C -0.442 176.725 176.870 0.496 0.000 1.008 105 L CA -0.377 54.762 54.840 0.498 0.000 0.818 105 L CB 2.071 44.395 42.059 0.441 0.000 1.296 105 L HN 0.762 nan 8.230 nan 0.000 0.427 106 M N 2.772 122.629 119.600 0.428 0.000 2.259 106 M HA 0.405 4.850 4.480 -0.057 0.000 0.304 106 M C -0.828 175.510 176.300 0.064 0.000 1.019 106 M CA -0.494 54.944 55.300 0.229 0.000 0.922 106 M CB 2.318 34.995 32.600 0.128 0.000 1.600 106 M HN 0.345 nan 8.290 nan 0.000 0.433 107 K N 3.853 124.128 120.400 -0.208 0.000 2.201 107 K HA 0.643 4.929 4.320 -0.057 0.000 0.278 107 K C -1.263 175.122 176.600 -0.357 0.000 1.027 107 K CA -0.458 55.398 56.287 -0.719 0.000 0.909 107 K CB 0.934 32.869 32.500 -0.942 0.000 1.062 107 K HN 0.702 nan 8.250 nan 0.000 0.465 108 L N 4.426 125.455 121.223 -0.325 0.000 2.399 108 L HA 0.256 4.562 4.340 -0.057 0.000 0.266 108 L C 1.361 178.140 176.870 -0.152 0.000 1.114 108 L CA -0.639 54.102 54.840 -0.164 0.000 0.804 108 L CB 0.998 43.000 42.059 -0.094 0.000 1.146 108 L HN 0.714 nan 8.230 nan 0.000 0.451 109 K N 0.796 121.140 120.400 -0.093 0.000 2.097 109 K HA -0.016 4.270 4.320 -0.057 0.000 0.205 109 K C -0.020 176.541 176.600 -0.064 0.000 1.050 109 K CA 1.306 57.548 56.287 -0.073 0.000 0.938 109 K CB 0.083 32.554 32.500 -0.049 0.000 0.718 109 K HN 0.505 nan 8.250 nan 0.000 0.442 110 K N 0.428 120.795 120.400 -0.055 0.000 2.482 110 K HA 0.326 4.612 4.320 -0.057 0.000 0.257 110 K C -2.833 173.739 176.600 -0.048 0.000 0.969 110 K CA -2.231 54.029 56.287 -0.046 0.000 0.842 110 K CB 1.867 34.349 32.500 -0.030 0.000 1.359 110 K HN -0.205 nan 8.250 nan 0.000 0.441 111 P HA 0.020 nan 4.420 nan 0.000 0.271 111 P C -0.474 176.797 177.300 -0.048 0.000 1.216 111 P CA -0.410 62.653 63.100 -0.062 0.000 0.776 111 P CB 0.754 32.400 31.700 -0.089 0.000 0.881 112 V N 2.465 122.368 119.914 -0.018 0.000 2.686 112 V HA 0.537 4.622 4.120 -0.057 0.000 0.295 112 V C 0.030 176.096 176.094 -0.046 0.000 1.057 112 V CA -0.688 61.627 62.300 0.026 0.000 1.012 112 V CB 0.920 32.818 31.823 0.125 0.000 1.006 112 V HN 0.747 nan 8.190 nan 0.000 0.477 113 A N 6.463 129.283 122.820 -0.001 0.000 2.366 113 A HA 0.609 4.895 4.320 -0.057 0.000 0.272 113 A C -0.384 177.303 177.584 0.171 0.000 1.135 113 A CA -0.345 51.678 52.037 -0.024 0.000 0.804 113 A CB -0.106 18.900 19.000 0.010 0.000 1.064 113 A HN 0.668 nan 8.150 nan 0.000 0.499 114 F N 1.738 121.720 119.950 0.055 0.000 2.450 114 F HA 0.485 4.976 4.527 -0.060 0.000 0.339 114 F C 1.298 177.144 175.800 0.077 0.000 1.146 114 F CA -0.072 57.975 58.000 0.079 0.000 1.267 114 F CB 0.893 39.945 39.000 0.086 0.000 1.178 114 F HN 0.759 nan 8.300 nan 0.000 0.585 115 S N -0.099 115.758 115.700 0.262 0.000 2.752 115 S HA 0.339 4.775 4.470 -0.057 0.000 0.284 115 S C 0.107 174.676 174.600 -0.052 0.000 1.189 115 S CA -0.781 57.483 58.200 0.107 0.000 0.835 115 S CB 1.289 64.571 63.200 0.136 0.000 1.192 115 S HN 0.336 nan 8.310 nan 0.000 0.506 116 D N 0.051 120.276 120.400 -0.292 0.000 2.265 116 D HA -0.007 4.598 4.640 -0.057 0.000 0.208 116 D C 0.789 176.721 176.300 -0.613 0.000 0.977 116 D CA 1.664 55.327 54.000 -0.562 0.000 0.871 116 D CB -0.312 39.954 40.800 -0.890 0.000 0.925 116 D HN 0.615 nan 8.370 nan 0.000 0.485 117 Y N -0.748 119.530 120.300 -0.037 0.000 2.442 117 Y HA 0.356 4.891 4.550 -0.025 0.000 0.250 117 Y C 0.749 176.621 175.900 -0.046 0.000 1.113 117 Y CA -0.233 57.830 58.100 -0.063 0.000 1.273 117 Y CB 0.747 39.181 38.460 -0.043 0.000 1.138 117 Y HN -0.181 nan 8.280 nan 0.000 0.522 118 I N 0.529 121.169 120.570 0.116 0.000 2.439 118 I HA 0.370 4.505 4.170 -0.057 0.000 0.283 118 I C -1.259 174.901 176.117 0.072 0.000 1.023 118 I CA -0.497 60.876 61.300 0.122 0.000 1.100 118 I CB 1.494 39.619 38.000 0.209 0.000 1.238 118 I HN 0.050 nan 8.210 nan 0.000 0.445 119 H N 6.980 125.949 119.070 -0.169 0.000 3.123 119 H HA 0.379 4.900 4.556 -0.059 0.000 0.346 119 H C -2.925 172.327 175.328 -0.127 0.000 1.138 119 H CA -0.911 54.922 56.048 -0.359 0.000 1.273 119 H CB 3.079 32.718 29.762 -0.205 0.000 1.926 119 H HN 0.222 nan 8.280 nan 0.000 0.524 120 P HA 0.103 nan 4.420 nan 0.000 0.278 120 P C -0.576 176.765 177.300 0.069 0.000 1.238 120 P CA -0.307 62.714 63.100 -0.132 0.000 0.794 120 P CB 1.672 33.210 31.700 -0.269 0.000 0.955 121 V N 3.197 123.071 119.914 -0.065 0.000 2.785 121 V HA 0.182 4.268 4.120 -0.057 0.000 0.300 121 V C 0.109 176.017 176.094 -0.311 0.000 1.062 121 V CA -0.349 61.627 62.300 -0.540 0.000 1.029 121 V CB 0.972 32.170 31.823 -1.042 0.000 1.024 121 V HN 0.703 nan 8.190 nan 0.000 0.477 122 C N 5.813 124.882 119.300 -0.384 0.000 2.595 122 C HA 0.452 4.877 4.460 -0.057 0.000 0.384 122 C C 0.256 175.223 174.990 -0.040 0.000 1.289 122 C CA -0.829 58.035 59.018 -0.258 0.000 2.372 122 C CB -0.151 27.219 27.740 -0.618 0.000 2.593 122 C HN 0.711 nan 8.230 nan 0.000 0.639 123 L N 3.569 124.859 121.223 0.110 0.000 2.334 123 L HA 0.458 4.763 4.340 -0.057 0.000 0.275 123 L C -2.020 175.055 176.870 0.342 0.000 1.036 123 L CA -1.416 53.553 54.840 0.215 0.000 0.807 123 L CB 1.316 43.467 42.059 0.152 0.000 1.231 123 L HN 0.439 nan 8.230 nan 0.000 0.438 124 P HA 0.196 nan 4.420 nan 0.000 0.282 124 P C -1.595 175.776 177.300 0.118 0.000 1.249 124 P CA -0.487 62.664 63.100 0.085 0.000 0.806 124 P CB 1.070 32.761 31.700 -0.014 0.000 0.984 125 D N 0.196 120.546 120.400 -0.083 0.000 2.440 125 D HA 0.235 4.840 4.640 -0.057 0.000 0.258 125 D C 1.337 177.283 176.300 -0.591 0.000 1.092 125 D CA -0.880 53.065 54.000 -0.090 0.000 1.016 125 D CB 0.714 41.498 40.800 -0.026 0.000 1.141 125 D HN 0.230 nan 8.370 nan 0.000 0.552 126 R N -0.582 119.540 120.500 -0.631 0.000 2.119 126 R HA -0.252 4.054 4.340 -0.057 0.000 0.246 126 R C 2.190 178.171 176.300 -0.531 0.000 1.146 126 R CA 2.669 58.273 56.100 -0.826 0.000 0.962 126 R CB -0.663 29.509 30.300 -0.215 0.000 0.863 126 R HN 0.667 nan 8.270 nan 0.000 0.442 127 E N -0.007 119.993 120.200 -0.335 0.000 2.107 127 E HA -0.046 4.269 4.350 -0.057 0.000 0.191 127 E C 0.787 177.210 176.600 -0.295 0.000 0.982 127 E CA 1.235 57.484 56.400 -0.250 0.000 0.809 127 E CB -0.841 28.757 29.700 -0.170 0.000 0.756 127 E HN 0.535 nan 8.360 nan 0.000 0.459 128 T N 0.954 115.281 114.554 -0.379 0.000 2.793 128 T HA 0.391 4.707 4.350 -0.057 0.000 0.289 128 T C 1.019 175.494 174.700 -0.374 0.000 0.956 128 T CA 0.724 62.559 62.100 -0.442 0.000 1.177 128 T CB 0.307 68.740 68.868 -0.724 0.000 0.897 128 T HN 0.547 nan 8.240 nan 0.000 0.533 129 L N 0.208 121.370 121.223 -0.101 0.000 2.208 129 L HA -0.124 4.182 4.340 -0.057 0.000 0.478 129 L C 0.444 177.249 176.870 -0.109 0.000 0.724 129 L CA 0.106 54.954 54.840 0.014 0.000 2.975 129 L CB -1.000 41.038 42.059 -0.034 0.000 0.837 129 L HN 0.440 nan 8.230 nan 0.000 0.703 130 L N 3.217 124.297 121.223 -0.239 0.000 2.416 130 L HA 0.246 4.552 4.340 -0.057 0.000 0.243 130 L C 0.501 177.150 176.870 -0.367 0.000 1.373 130 L CA 1.419 56.058 54.840 -0.335 0.000 1.227 130 L CB -0.540 41.315 42.059 -0.340 0.000 1.428 130 L HN 0.183 nan 8.230 nan 0.000 0.425 131 Q N 1.034 120.539 119.800 -0.491 0.000 2.353 131 Q HA 0.609 4.914 4.340 -0.057 0.000 0.268 131 Q C -0.066 175.692 176.000 -0.403 0.000 1.045 131 Q CA -0.871 54.561 55.803 -0.619 0.000 0.811 131 Q CB 2.212 30.170 28.738 -1.300 0.000 1.305 131 Q HN 0.497 nan 8.270 nan 0.000 0.447 132 A N 1.084 123.748 122.820 -0.259 0.000 2.566 132 A HA 0.359 4.645 4.320 -0.057 0.000 0.245 132 A C 1.207 178.757 177.584 -0.057 0.000 1.056 132 A CA 1.347 53.300 52.037 -0.139 0.000 0.757 132 A CB -0.667 18.267 19.000 -0.109 0.000 0.979 132 A HN 1.060 nan 8.150 nan 0.000 0.508 133 G N 1.265 110.075 108.800 0.016 0.000 2.308 133 G HA2 -0.221 3.704 3.960 -0.057 0.000 0.221 133 G HA3 -0.221 3.704 3.960 -0.057 0.000 0.221 133 G C 0.134 175.161 174.900 0.211 0.000 1.032 133 G CA 0.170 45.333 45.100 0.106 0.000 0.623 133 G HN 0.788 nan 8.290 nan 0.000 0.506 134 Y N 2.338 122.605 120.300 -0.055 0.000 2.610 134 Y HA 0.482 4.998 4.550 -0.058 0.000 0.332 134 Y C 1.223 177.102 175.900 -0.035 0.000 1.201 134 Y CA -0.235 57.833 58.100 -0.054 0.000 1.465 134 Y CB 0.480 38.895 38.460 -0.075 0.000 1.283 134 Y HN 0.171 nan 8.280 nan 0.000 0.563 135 K N 1.840 122.270 120.400 0.050 0.000 2.130 135 K HA 0.630 4.916 4.320 -0.057 0.000 0.268 135 K C 0.380 176.947 176.600 -0.055 0.000 0.983 135 K CA -0.531 55.760 56.287 0.007 0.000 0.893 135 K CB 1.370 33.853 32.500 -0.028 0.000 1.066 135 K HN 0.852 nan 8.250 nan 0.000 0.450 136 G N 1.048 109.729 108.800 -0.198 0.000 2.735 136 G HA2 0.515 4.441 3.960 -0.057 0.000 0.301 136 G HA3 0.515 4.441 3.960 -0.057 0.000 0.301 136 G C -1.305 173.186 174.900 -0.681 0.000 1.279 136 G CA -0.622 44.008 45.100 -0.784 0.000 1.019 136 G HN 0.517 nan 8.290 nan 0.000 0.497 137 R N -0.294 119.808 120.500 -0.664 0.000 2.513 137 R HA 0.588 4.894 4.340 -0.057 0.000 0.301 137 R C -1.542 174.611 176.300 -0.246 0.000 0.968 137 R CA -0.404 55.532 56.100 -0.273 0.000 0.872 137 R CB 1.941 32.232 30.300 -0.015 0.000 1.177 137 R HN 0.329 nan 8.270 nan 0.000 0.444 138 V N 3.053 122.912 119.914 -0.090 0.000 2.628 138 V HA 0.581 4.666 4.120 -0.057 0.000 0.306 138 V C -0.202 175.904 176.094 0.021 0.000 1.045 138 V CA -0.666 61.667 62.300 0.055 0.000 0.905 138 V CB 1.960 33.919 31.823 0.225 0.000 0.997 138 V HN 0.988 nan 8.190 nan 0.000 0.436 139 T N 0.221 114.781 114.554 0.009 0.000 2.903 139 T HA 0.951 5.266 4.350 -0.057 0.000 0.299 139 T C -0.219 174.391 174.700 -0.150 0.000 1.093 139 T CA -0.316 61.720 62.100 -0.107 0.000 1.002 139 T CB 2.116 70.885 68.868 -0.166 0.000 1.127 139 T HN 1.435 nan 8.240 nan 0.000 0.488 140 G N -0.229 108.395 108.800 -0.294 0.000 2.356 140 G HA2 0.423 4.349 3.960 -0.057 0.000 0.294 140 G HA3 0.423 4.349 3.960 -0.057 0.000 0.294 140 G C -1.310 173.373 174.900 -0.361 0.000 1.423 140 G CA -0.845 44.074 45.100 -0.301 0.000 0.806 140 G HN 0.662 nan 8.290 nan 0.000 0.527 141 W N 1.101 122.423 121.300 0.036 0.000 3.102 141 W HA 0.376 5.004 4.660 -0.054 0.000 0.401 141 W C 1.108 177.648 176.519 0.035 0.000 1.070 141 W CA -0.180 57.177 57.345 0.021 0.000 1.921 141 W CB 0.745 30.215 29.460 0.018 0.000 1.118 141 W HN 0.806 nan 8.180 nan 0.000 0.647 142 G N 1.537 110.460 108.800 0.205 0.000 2.683 142 G HA2 -0.019 3.906 3.960 -0.057 0.000 0.260 142 G HA3 -0.019 3.906 3.960 -0.057 0.000 0.260 142 G C 0.295 175.263 174.900 0.113 0.000 1.238 142 G CA -0.446 44.745 45.100 0.151 0.000 0.934 142 G HN -0.081 nan 8.290 nan 0.000 0.534 143 N N -0.634 118.123 118.700 0.094 0.000 2.407 143 N HA 0.008 4.713 4.740 -0.057 0.000 0.250 143 N C 1.306 176.853 175.510 0.062 0.000 1.236 143 N CA -0.108 52.986 53.050 0.074 0.000 0.879 143 N CB 1.092 39.617 38.487 0.065 0.000 1.088 143 N HN 0.336 nan 8.380 nan 0.000 0.450 144 L N 0.414 121.669 121.223 0.053 0.000 2.492 144 L HA 0.094 4.400 4.340 -0.057 0.000 0.223 144 L C 0.571 177.464 176.870 0.039 0.000 1.132 144 L CA 0.930 55.795 54.840 0.042 0.000 0.850 144 L CB -0.095 41.986 42.059 0.037 0.000 0.966 144 L HN 0.302 nan 8.230 nan 0.000 0.454 145 K N -0.477 119.947 120.400 0.040 0.000 2.502 145 K HA 0.132 4.417 4.320 -0.057 0.000 0.257 145 K C 0.217 176.840 176.600 0.037 0.000 0.938 145 K CA -0.435 55.873 56.287 0.035 0.000 0.819 145 K CB 2.727 35.245 32.500 0.030 0.000 1.333 145 K HN -0.195 nan 8.250 nan 0.000 0.434 146 E N 1.038 121.258 120.200 0.034 0.000 2.077 146 E HA -0.087 4.229 4.350 -0.057 0.000 0.193 146 E C -0.189 176.431 176.600 0.033 0.000 0.989 146 E CA 1.427 57.848 56.400 0.035 0.000 0.800 146 E CB 0.411 30.130 29.700 0.032 0.000 0.746 146 E HN 0.575 nan 8.360 nan 0.000 0.452 151 Q N 2.172 122.002 119.800 0.051 0.000 2.290 151 Q HA 0.439 4.744 4.340 -0.057 0.000 0.259 151 Q C -2.529 173.512 176.000 0.067 0.000 0.941 151 Q CA -1.591 54.251 55.803 0.065 0.000 0.912 151 Q CB 2.659 31.432 28.738 0.058 0.000 1.244 151 Q HN 0.335 nan 8.270 nan 0.000 0.441 152 P HA 0.107 nan 4.420 nan 0.000 0.281 152 P C 0.369 177.719 177.300 0.084 0.000 1.249 152 P CA -0.222 62.925 63.100 0.079 0.000 0.810 152 P CB 1.591 33.342 31.700 0.086 0.000 1.008 153 S N 1.178 116.908 115.700 0.050 0.000 2.348 153 S HA 0.020 4.455 4.470 -0.057 0.000 0.219 153 S C 0.981 175.601 174.600 0.033 0.000 1.033 153 S CA 1.093 59.315 58.200 0.036 0.000 0.974 153 S CB -0.489 62.724 63.200 0.021 0.000 0.868 153 S HN 0.468 nan 8.310 nan 0.000 0.459 154 V N -0.620 119.284 119.914 -0.016 0.000 3.158 154 V HA 0.681 4.767 4.120 -0.057 0.000 0.315 154 V C -0.105 175.929 176.094 -0.100 0.000 1.148 154 V CA -1.440 60.778 62.300 -0.138 0.000 1.042 154 V CB 0.972 32.459 31.823 -0.560 0.000 1.101 154 V HN 0.324 nan 8.190 nan 0.000 0.448 155 L N 2.522 123.611 121.223 -0.222 0.000 2.593 155 L HA 0.193 4.498 4.340 -0.057 0.000 0.287 155 L C 0.198 176.853 176.870 -0.360 0.000 1.243 155 L CA 1.277 55.756 54.840 -0.603 0.000 0.890 155 L CB -0.194 41.501 42.059 -0.606 0.000 1.134 155 L HN 0.847 nan 8.230 nan 0.000 0.502 156 Q N 3.998 123.590 119.800 -0.347 0.000 2.301 156 Q HA 0.623 4.928 4.340 -0.057 0.000 0.267 156 Q C -1.049 174.854 176.000 -0.162 0.000 1.035 156 Q CA -0.583 55.114 55.803 -0.178 0.000 0.856 156 Q CB 2.362 31.038 28.738 -0.103 0.000 1.337 156 Q HN 0.572 nan 8.270 nan 0.000 0.450 157 V N 0.985 120.844 119.914 -0.092 0.000 2.925 157 V HA 0.798 4.883 4.120 -0.057 0.000 0.311 157 V C -1.557 174.527 176.094 -0.016 0.000 1.104 157 V CA -0.684 61.575 62.300 -0.068 0.000 0.954 157 V CB 2.387 34.162 31.823 -0.080 0.000 1.022 157 V HN 0.535 nan 8.190 nan 0.000 0.427 158 V N 5.420 125.337 119.914 0.004 0.000 2.891 158 V HA 0.611 4.697 4.120 -0.057 0.000 0.304 158 V C -1.230 174.887 176.094 0.038 0.000 1.171 158 V CA -0.696 61.630 62.300 0.044 0.000 0.943 158 V CB 2.586 34.454 31.823 0.075 0.000 1.037 158 V HN 1.020 nan 8.190 nan 0.000 0.427 159 N N 5.610 124.347 118.700 0.061 0.000 2.456 159 N HA 0.762 5.468 4.740 -0.057 0.000 0.288 159 N C -1.133 174.404 175.510 0.045 0.000 1.059 159 N CA -0.168 52.900 53.050 0.030 0.000 0.946 159 N CB 1.843 40.359 38.487 0.049 0.000 1.150 159 N HN 0.598 nan 8.380 nan 0.000 0.479 160 L N 2.376 123.576 121.223 -0.038 0.000 2.455 160 L HA 0.473 4.779 4.340 -0.057 0.000 0.264 160 L C -2.468 174.350 176.870 -0.086 0.000 0.968 160 L CA -1.811 52.961 54.840 -0.115 0.000 0.827 160 L CB 3.298 45.387 42.059 0.050 0.000 1.317 160 L HN 0.283 nan 8.230 nan 0.000 0.407 161 P HA 0.218 nan 4.420 nan 0.000 0.279 161 P C -0.397 176.893 177.300 -0.017 0.000 1.239 161 P CA -0.190 62.846 63.100 -0.106 0.000 0.789 161 P CB 1.098 32.679 31.700 -0.199 0.000 0.933 162 I N 2.421 123.015 120.570 0.040 0.000 2.648 162 I HA 0.029 4.165 4.170 -0.057 0.000 0.284 162 I C 0.708 176.771 176.117 -0.090 0.000 1.153 162 I CA 0.048 61.330 61.300 -0.030 0.000 1.426 162 I CB 0.457 38.394 38.000 -0.105 0.000 1.381 162 I HN 0.076 nan 8.210 nan 0.000 0.571 163 V N 5.558 125.384 119.914 -0.146 0.000 2.612 163 V HA 0.191 4.277 4.120 -0.057 0.000 0.301 163 V C -0.033 175.947 176.094 -0.190 0.000 1.046 163 V CA -0.921 61.247 62.300 -0.221 0.000 0.946 163 V CB 1.669 33.217 31.823 -0.458 0.000 1.003 163 V HN 0.632 nan 8.190 nan 0.000 0.459 164 E N 1.798 121.901 120.200 -0.162 0.000 2.502 164 E HA 0.023 4.339 4.350 -0.057 0.000 0.261 164 E C 0.985 177.520 176.600 -0.108 0.000 0.974 164 E CA 0.217 56.548 56.400 -0.114 0.000 0.936 164 E CB 0.273 29.923 29.700 -0.084 0.000 0.926 164 E HN 0.497 nan 8.360 nan 0.000 0.459 165 R N 4.348 124.813 120.500 -0.058 0.000 2.096 165 R HA -0.136 4.170 4.340 -0.057 0.000 0.240 165 R C -0.818 175.481 176.300 -0.001 0.000 1.139 165 R CA 1.727 57.819 56.100 -0.012 0.000 0.952 165 R CB -0.927 29.381 30.300 0.012 0.000 0.854 165 R HN 0.492 nan 8.270 nan 0.000 0.436 166 P HA -0.104 nan 4.420 nan 0.000 0.218 166 P C 1.012 178.314 177.300 0.003 0.000 1.149 166 P CA 0.956 64.061 63.100 0.008 0.000 0.817 166 P CB 0.110 31.812 31.700 0.004 0.000 0.785 167 V N -0.748 119.138 119.914 -0.045 0.000 2.358 167 V HA -0.255 3.830 4.120 -0.057 0.000 0.246 167 V C 2.495 178.537 176.094 -0.087 0.000 1.047 167 V CA 1.810 64.066 62.300 -0.074 0.000 1.035 167 V CB -1.457 30.272 31.823 -0.157 0.000 0.658 167 V HN 0.208 nan 8.190 nan 0.000 0.452 168 c N -0.162 118.356 118.600 -0.136 0.000 2.393 168 c HA -0.225 4.311 4.570 -0.057 0.000 0.276 168 c C 2.786 177.012 174.090 0.226 0.000 1.215 168 c CA 1.608 57.921 56.329 -0.027 0.000 1.743 168 c CB -0.956 41.530 42.510 -0.040 0.000 2.044 168 c HN 0.577 nan 8.230 nan 0.000 0.464 169 K N 0.561 121.062 120.400 0.169 0.000 2.044 169 K HA -0.201 4.085 4.320 -0.057 0.000 0.210 169 K C 1.334 178.022 176.600 0.147 0.000 1.049 169 K CA 2.039 58.425 56.287 0.165 0.000 0.927 169 K CB -0.243 32.320 32.500 0.104 0.000 0.713 169 K HN 0.401 nan 8.250 nan 0.000 0.443 170 D N -0.467 120.005 120.400 0.120 0.000 2.347 170 D HA -0.071 4.535 4.640 -0.057 0.000 0.215 170 D C 1.641 178.029 176.300 0.146 0.000 0.976 170 D CA 0.870 54.935 54.000 0.109 0.000 0.884 170 D CB 0.180 41.029 40.800 0.082 0.000 0.915 170 D HN 0.279 nan 8.370 nan 0.000 0.526 171 S N -1.540 114.286 115.700 0.211 0.000 2.558 171 S HA 0.049 4.484 4.470 -0.057 0.000 0.217 171 S C 0.877 175.624 174.600 0.245 0.000 0.975 171 S CA 0.060 58.422 58.200 0.269 0.000 0.912 171 S CB 0.390 63.861 63.200 0.453 0.000 0.776 171 S HN 0.071 nan 8.310 nan 0.000 0.526 172 T N -0.160 114.525 114.554 0.219 0.000 2.843 172 T HA 0.499 4.814 4.350 -0.057 0.000 0.302 172 T C -0.142 174.622 174.700 0.107 0.000 1.232 172 T CA -0.817 61.393 62.100 0.184 0.000 1.009 172 T CB 1.586 70.611 68.868 0.261 0.000 1.254 172 T HN 0.164 nan 8.240 nan 0.000 0.504 173 R N 1.207 121.742 120.500 0.058 0.000 2.280 173 R HA 0.316 4.622 4.340 -0.057 0.000 0.195 173 R C 0.750 177.028 176.300 -0.037 0.000 0.935 173 R CA -0.084 56.023 56.100 0.011 0.000 1.033 173 R CB 0.118 30.416 30.300 -0.004 0.000 0.964 173 R HN 0.464 nan 8.270 nan 0.000 0.489 174 I N 1.963 122.491 120.570 -0.070 0.000 2.754 174 I HA -0.001 4.135 4.170 -0.057 0.000 0.285 174 I C 0.779 176.826 176.117 -0.116 0.000 1.166 174 I CA -0.032 61.152 61.300 -0.192 0.000 1.417 174 I CB 0.285 38.001 38.000 -0.473 0.000 1.382 174 I HN 0.066 nan 8.210 nan 0.000 0.588 175 R N 5.235 125.648 120.500 -0.145 0.000 2.248 175 R HA 0.274 4.580 4.340 -0.057 0.000 0.328 175 R C -0.736 175.539 176.300 -0.041 0.000 1.067 175 R CA -0.641 55.413 56.100 -0.075 0.000 0.924 175 R CB 0.415 30.663 30.300 -0.087 0.000 1.013 175 R HN 0.341 nan 8.270 nan 0.000 0.454 176 I N 4.538 125.133 120.570 0.042 0.000 2.441 176 I HA 0.112 4.247 4.170 -0.057 0.000 0.287 176 I C 0.992 177.170 176.117 0.103 0.000 1.049 176 I CA -0.007 61.370 61.300 0.127 0.000 1.381 176 I CB 1.049 39.173 38.000 0.206 0.000 1.409 176 I HN 0.727 nan 8.210 nan 0.000 0.523 177 T N 0.770 115.397 114.554 0.122 0.000 2.938 177 T HA 0.383 4.698 4.350 -0.057 0.000 0.285 177 T C 0.587 175.354 174.700 0.112 0.000 1.028 177 T CA -0.663 61.486 62.100 0.082 0.000 1.005 177 T CB 1.525 70.419 68.868 0.044 0.000 1.157 177 T HN 0.403 nan 8.240 nan 0.000 0.550 178 D N 0.331 120.770 120.400 0.065 0.000 2.350 178 D HA -0.014 4.591 4.640 -0.057 0.000 0.216 178 D C 1.115 177.446 176.300 0.052 0.000 0.968 178 D CA 0.564 54.597 54.000 0.055 0.000 0.894 178 D CB -0.155 40.643 40.800 -0.003 0.000 0.909 178 D HN 0.456 nan 8.370 nan 0.000 0.520 179 N N -0.020 118.723 118.700 0.072 0.000 2.370 179 N HA 0.057 4.763 4.740 -0.057 0.000 0.198 179 N C 0.229 175.889 175.510 0.249 0.000 1.156 179 N CA 0.281 53.397 53.050 0.110 0.000 0.839 179 N CB 0.429 38.937 38.487 0.035 0.000 0.989 179 N HN 0.305 nan 8.380 nan 0.000 0.468 180 M N -0.025 119.753 119.600 0.295 0.000 2.619 180 M HA 0.514 4.959 4.480 -0.057 0.000 0.297 180 M C -1.047 175.481 176.300 0.381 0.000 1.229 180 M CA -1.090 54.395 55.300 0.309 0.000 0.860 180 M CB 2.461 35.266 32.600 0.341 0.000 1.741 180 M HN -0.065 nan 8.290 nan 0.000 0.462 181 F N -0.284 119.741 119.950 0.124 0.000 2.662 181 F HA 0.884 5.376 4.527 -0.058 0.000 0.312 181 F C -1.073 174.592 175.800 -0.224 0.000 1.113 181 F CA -1.428 56.545 58.000 -0.046 0.000 0.951 181 F CB 0.902 39.803 39.000 -0.164 0.000 1.344 181 F HN 0.871 nan 8.300 nan 0.000 0.462 182 c N 1.828 120.249 118.600 -0.298 0.000 2.667 182 c HA 1.027 5.562 4.570 -0.057 0.000 0.323 182 c C -0.545 173.393 174.090 -0.254 0.000 1.214 182 c CA -0.038 55.900 56.329 -0.653 0.000 1.721 182 c CB 0.716 42.407 42.510 -1.366 0.000 2.275 182 c HN 1.582 nan 8.230 nan 0.000 0.491 183 A N 1.732 124.471 122.820 -0.135 0.000 2.488 183 A HA 0.726 5.012 4.320 -0.057 0.000 0.298 183 A C -1.524 176.144 177.584 0.141 0.000 1.044 183 A CA -0.445 51.591 52.037 -0.003 0.000 0.693 183 A CB 0.639 19.633 19.000 -0.010 0.000 1.272 183 A HN 0.900 nan 8.150 nan 0.000 0.402 184 Y N 1.100 121.508 120.300 0.179 0.000 2.304 184 Y HA 0.277 4.792 4.550 -0.058 0.000 0.327 184 Y C 1.426 177.438 175.900 0.187 0.000 1.209 184 Y CA 0.275 58.471 58.100 0.160 0.000 1.299 184 Y CB 1.161 39.673 38.460 0.087 0.000 1.249 184 Y HN 0.745 nan 8.280 nan 0.000 0.519 185 K N 1.313 121.937 120.400 0.373 0.000 2.459 185 K HA 0.024 4.310 4.320 -0.057 0.000 0.193 185 K C -0.107 176.589 176.600 0.159 0.000 1.030 185 K CA 0.107 56.563 56.287 0.281 0.000 1.026 185 K CB -0.057 32.602 32.500 0.265 0.000 0.809 185 K HN 0.546 nan 8.250 nan 0.000 0.504 186 K N 1.093 121.308 120.400 -0.308 0.000 2.734 186 K HA -0.269 4.016 4.320 -0.057 0.000 0.553 186 K C -0.262 176.130 176.600 -0.347 0.000 2.461 186 K CA 1.109 57.089 56.287 -0.512 0.000 1.892 186 K CB -0.175 31.620 32.500 -1.175 0.000 1.781 186 K HN 0.232 nan 8.250 nan 0.000 0.604 187 R N -0.487 119.914 120.500 -0.166 0.000 2.922 187 R HA 0.788 5.093 4.340 -0.057 0.000 0.256 187 R C -0.271 176.143 176.300 0.190 0.000 1.138 187 R CA -0.707 55.430 56.100 0.062 0.000 0.995 187 R CB 2.228 32.540 30.300 0.019 0.000 1.226 187 R HN 0.886 nan 8.270 nan 0.000 0.481 188 G N 0.675 109.577 108.800 0.171 0.000 2.316 188 G HA2 0.263 4.189 3.960 -0.057 0.000 0.468 188 G HA3 0.263 4.189 3.960 -0.057 0.000 0.468 188 G C -2.072 172.916 174.900 0.146 0.000 1.523 188 G CA -0.680 44.516 45.100 0.160 0.000 0.972 188 G HN 0.543 nan 8.290 nan 0.000 0.667 189 D N -0.848 119.624 120.400 0.120 0.000 2.728 189 D HA 0.697 5.303 4.640 -0.057 0.000 0.249 189 D C 0.390 176.757 176.300 0.112 0.000 1.225 189 D CA 0.668 54.737 54.000 0.116 0.000 0.748 189 D CB 1.717 42.560 40.800 0.072 0.000 1.326 189 D HN 1.165 nan 8.370 nan 0.000 0.426 190 A N 0.377 123.273 122.820 0.126 0.000 2.310 190 A HA 0.681 4.966 4.320 -0.057 0.000 0.260 190 A C 0.176 177.800 177.584 0.067 0.000 1.112 190 A CA -0.037 52.061 52.037 0.102 0.000 0.804 190 A CB 0.565 19.629 19.000 0.106 0.000 1.081 190 A HN 0.693 nan 8.150 nan 0.000 0.499 191 c N -1.275 117.367 118.600 0.071 0.000 3.293 191 c HA 0.480 5.015 4.570 -0.057 0.000 0.362 191 c C -0.173 173.968 174.090 0.086 0.000 1.539 191 c CA -0.556 55.814 56.329 0.069 0.000 1.201 191 c CB 0.667 43.215 42.510 0.065 0.000 1.770 191 c HN 1.031 nan 8.230 nan 0.000 0.440 192 E N 0.247 120.499 120.200 0.087 0.000 2.652 192 E HA 0.308 4.624 4.350 -0.057 0.000 0.255 192 E C 1.109 177.776 176.600 0.113 0.000 0.952 192 E CA 1.672 58.132 56.400 0.101 0.000 0.947 192 E CB 0.049 29.800 29.700 0.085 0.000 0.912 192 E HN 1.498 nan 8.360 nan 0.000 0.489 193 G N 4.597 113.476 108.800 0.132 0.000 2.241 193 G HA2 -0.257 3.668 3.960 -0.057 0.000 0.244 193 G HA3 -0.257 3.668 3.960 -0.057 0.000 0.244 193 G C 0.639 175.641 174.900 0.170 0.000 0.998 193 G CA 0.315 45.503 45.100 0.147 0.000 0.621 193 G HN 0.672 nan 8.290 nan 0.000 0.519 194 D N 0.984 121.474 120.400 0.150 0.000 2.323 194 D HA 0.162 4.767 4.640 -0.057 0.000 0.209 194 D C 1.473 177.864 176.300 0.152 0.000 0.973 194 D CA 0.810 54.895 54.000 0.142 0.000 0.874 194 D CB -0.070 40.798 40.800 0.114 0.000 0.930 194 D HN 0.359 nan 8.370 nan 0.000 0.521 195 S N -0.431 115.366 115.700 0.163 0.000 2.817 195 S HA 0.163 4.599 4.470 -0.057 0.000 0.333 195 S C 1.555 176.220 174.600 0.107 0.000 1.227 195 S CA 1.041 59.348 58.200 0.178 0.000 1.027 195 S CB 0.394 63.732 63.200 0.230 0.000 0.732 195 S HN 0.523 nan 8.310 nan 0.000 0.499 196 G N 2.435 111.293 108.800 0.098 0.000 2.199 196 G HA2 -0.198 3.727 3.960 -0.057 0.000 0.254 196 G HA3 -0.198 3.727 3.960 -0.057 0.000 0.254 196 G C 0.418 175.410 174.900 0.154 0.000 0.982 196 G CA 0.095 45.246 45.100 0.084 0.000 0.632 196 G HN 1.150 nan 8.290 nan 0.000 0.529 197 G N 0.473 109.379 108.800 0.177 0.000 2.599 197 G HA2 0.634 4.559 3.960 -0.057 0.000 0.264 197 G HA3 0.634 4.559 3.960 -0.057 0.000 0.264 197 G C -2.166 172.876 174.900 0.237 0.000 1.200 197 G CA -0.420 44.797 45.100 0.195 0.000 0.896 197 G HN 0.316 nan 8.290 nan 0.000 0.536 198 P HA 0.278 nan 4.420 nan 0.000 0.288 198 P C -1.354 176.124 177.300 0.296 0.000 1.267 198 P CA -0.576 62.679 63.100 0.259 0.000 0.815 198 P CB 1.445 33.276 31.700 0.220 0.000 0.989 199 F N 5.042 125.092 119.950 0.167 0.000 2.334 199 F HA 0.364 4.857 4.527 -0.057 0.000 0.367 199 F C -0.321 175.546 175.800 0.112 0.000 1.115 199 F CA -0.458 57.593 58.000 0.086 0.000 1.116 199 F CB 0.497 39.452 39.000 -0.076 0.000 1.230 199 F HN 0.148 nan 8.300 nan 0.000 0.484 200 V N 4.269 124.141 119.914 -0.071 0.000 2.919 200 V HA 0.699 4.784 4.120 -0.057 0.000 0.316 200 V C -0.593 175.543 176.094 0.071 0.000 1.077 200 V CA -1.008 61.354 62.300 0.103 0.000 0.977 200 V CB 2.086 34.044 31.823 0.226 0.000 1.039 200 V HN 0.788 nan 8.190 nan 0.000 0.441 201 M N 2.384 122.085 119.600 0.168 0.000 2.457 201 M HA 0.534 4.979 4.480 -0.057 0.000 0.300 201 M C -0.900 175.299 176.300 -0.169 0.000 1.141 201 M CA -0.544 54.760 55.300 0.007 0.000 0.901 201 M CB 2.729 35.332 32.600 0.005 0.000 1.687 201 M HN 0.808 nan 8.290 nan 0.000 0.449 202 K N 1.406 121.451 120.400 -0.591 0.000 2.281 202 K HA 0.382 4.668 4.320 -0.057 0.000 0.272 202 K C 0.194 176.539 176.600 -0.425 0.000 1.048 202 K CA -0.167 55.556 56.287 -0.939 0.000 0.898 202 K CB 1.505 33.018 32.500 -1.644 0.000 1.128 202 K HN 0.743 nan 8.250 nan 0.000 0.460 203 S N 3.738 119.316 115.700 -0.202 0.000 2.138 203 S HA -0.189 4.246 4.470 -0.057 0.000 0.186 203 S C 0.783 175.301 174.600 -0.137 0.000 1.409 203 S CA 1.581 59.730 58.200 -0.086 0.000 2.447 203 S CB -0.233 63.032 63.200 0.108 0.000 0.289 203 S HN 1.068 nan 8.310 nan 0.000 0.349 204 N N 1.127 119.823 118.700 -0.007 0.000 2.231 204 N HA -0.320 4.385 4.740 -0.057 0.000 0.232 204 N C -0.075 175.430 175.510 -0.008 0.000 1.357 204 N CA 1.784 54.839 53.050 0.010 0.000 0.795 204 N CB -2.491 36.027 38.487 0.052 0.000 1.266 204 N HN 0.676 nan 8.380 nan 0.000 0.616 205 N N -1.920 116.750 118.700 -0.049 0.000 2.725 205 N HA -0.217 4.489 4.740 -0.057 0.000 0.249 205 N C -0.972 174.469 175.510 -0.114 0.000 1.103 205 N CA 1.319 54.310 53.050 -0.099 0.000 0.707 205 N CB -0.669 37.784 38.487 -0.056 0.000 1.043 205 N HN 0.646 nan 8.380 nan 0.000 0.553 206 R N -0.905 119.529 120.500 -0.110 0.000 2.604 206 R HA 0.415 4.721 4.340 -0.057 0.000 0.287 206 R C -0.580 175.541 176.300 -0.298 0.000 0.970 206 R CA -0.629 55.376 56.100 -0.159 0.000 0.946 206 R CB 0.823 30.987 30.300 -0.226 0.000 1.127 206 R HN 0.116 nan 8.270 nan 0.000 0.473 207 W N 1.856 122.998 121.300 -0.264 0.000 2.316 207 W HA 0.271 4.901 4.660 -0.051 0.000 0.311 207 W C -0.501 175.659 176.519 -0.598 0.000 1.217 207 W CA 0.055 57.217 57.345 -0.305 0.000 1.199 207 W CB 0.520 29.802 29.460 -0.297 0.000 1.202 207 W HN 0.394 nan 8.180 nan 0.000 0.528 208 Y N 1.504 121.792 120.300 -0.021 0.000 2.376 208 Y HA 0.217 4.733 4.550 -0.056 0.000 0.340 208 Y C 0.161 176.041 175.900 -0.033 0.000 0.965 208 Y CA -1.338 56.726 58.100 -0.061 0.000 1.078 208 Y CB 1.787 40.220 38.460 -0.044 0.000 1.193 208 Y HN 0.308 nan 8.280 nan 0.000 0.452 209 Q N 3.651 123.507 119.800 0.092 0.000 2.349 209 Q HA 0.218 4.524 4.340 -0.057 0.000 0.254 209 Q C -0.036 176.094 176.000 0.217 0.000 0.980 209 Q CA -0.403 55.473 55.803 0.121 0.000 0.924 209 Q CB 0.670 29.441 28.738 0.054 0.000 1.209 209 Q HN 0.766 nan 8.270 nan 0.000 0.445 210 M N 2.029 121.792 119.600 0.272 0.000 2.501 210 M HA 0.289 4.734 4.480 -0.057 0.000 0.261 210 M C 0.667 177.167 176.300 0.334 0.000 1.129 210 M CA 0.469 55.906 55.300 0.227 0.000 1.126 210 M CB 0.287 32.958 32.600 0.119 0.000 1.359 210 M HN 0.571 nan 8.290 nan 0.000 0.471 211 G N 0.339 109.415 108.800 0.460 0.000 2.690 211 G HA2 0.731 4.656 3.960 -0.057 0.000 0.291 211 G HA3 0.731 4.656 3.960 -0.057 0.000 0.291 211 G C -1.501 173.630 174.900 0.385 0.000 1.403 211 G CA -0.588 44.784 45.100 0.454 0.000 0.864 211 G HN 0.121 nan 8.290 nan 0.000 0.480 212 I N 0.616 121.382 120.570 0.327 0.000 2.465 212 I HA 0.263 4.398 4.170 -0.057 0.000 0.291 212 I C 0.032 176.311 176.117 0.271 0.000 1.014 212 I CA -1.099 60.380 61.300 0.298 0.000 1.093 212 I CB 2.370 40.506 38.000 0.226 0.000 1.267 212 I HN 0.137 nan 8.210 nan 0.000 0.431 213 V N 5.074 125.147 119.914 0.266 0.000 2.475 213 V HA -0.052 4.034 4.120 -0.057 0.000 0.292 213 V C 0.908 177.048 176.094 0.077 0.000 1.003 213 V CA 0.823 63.151 62.300 0.048 0.000 1.120 213 V CB 0.601 32.496 31.823 0.120 0.000 0.937 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.291 120.950 115.700 -0.069 0.000 2.979 214 S HA 0.318 4.753 4.470 -0.057 0.000 0.243 214 S C -0.009 174.676 174.600 0.142 0.000 1.036 214 S CA -0.004 58.289 58.200 0.155 0.000 0.846 214 S CB 0.547 63.837 63.200 0.151 0.000 0.806 214 S HN 0.879 nan 8.310 nan 0.000 0.568 215 W N -0.259 120.963 121.300 -0.130 0.000 2.989 215 W HA 0.621 5.246 4.660 -0.058 0.000 0.344 215 W C -0.617 175.880 176.519 -0.036 0.000 1.233 215 W CA -0.584 56.684 57.345 -0.127 0.000 1.187 215 W CB 0.334 29.694 29.460 -0.168 0.000 1.443 215 W HN 0.471 nan 8.180 nan 0.000 0.573 216 G N 0.377 109.353 108.800 0.293 0.000 2.523 216 G HA2 0.490 4.415 3.960 -0.057 0.000 0.291 216 G HA3 0.490 4.415 3.960 -0.057 0.000 0.291 216 G C -1.929 173.133 174.900 0.269 0.000 1.450 216 G CA -0.883 44.328 45.100 0.184 0.000 0.790 216 G HN 0.514 nan 8.290 nan 0.000 0.496 220 c N 0.389 119.010 118.600 0.036 0.000 3.370 220 c HA 0.826 5.362 4.570 -0.057 0.000 0.190 220 c C 0.174 174.278 174.090 0.023 0.000 1.647 220 c CA -0.636 55.713 56.329 0.033 0.000 1.277 220 c CB -1.276 41.260 42.510 0.042 0.000 2.037 220 c HN 0.649 nan 8.230 nan 0.000 0.537 221 R N 0.132 120.615 120.500 -0.027 0.000 2.833 221 R HA 0.179 4.484 4.340 -0.057 0.000 0.259 221 R C -2.102 174.150 176.300 -0.079 0.000 1.047 221 R CA -0.688 55.392 56.100 -0.035 0.000 0.916 221 R CB 0.915 31.204 30.300 -0.018 0.000 1.259 221 R HN 0.205 nan 8.270 nan 0.000 0.482 222 D N 0.479 120.844 120.400 -0.057 0.000 2.458 222 D HA 0.271 4.877 4.640 -0.057 0.000 0.243 222 D C 1.332 177.576 176.300 -0.094 0.000 1.146 222 D CA 2.249 56.208 54.000 -0.069 0.000 0.877 222 D CB 0.969 41.754 40.800 -0.026 0.000 1.176 222 D HN 0.720 nan 8.370 nan 0.000 0.461 223 G N 2.095 110.802 108.800 -0.156 0.000 2.234 223 G HA2 -0.260 3.665 3.960 -0.057 0.000 0.260 223 G HA3 -0.260 3.665 3.960 -0.057 0.000 0.260 223 G C 0.455 175.215 174.900 -0.234 0.000 0.987 223 G CA 0.194 45.224 45.100 -0.117 0.000 0.625 223 G HN 0.441 nan 8.290 nan 0.000 0.532 224 K N -0.400 119.786 120.400 -0.355 0.000 2.139 224 K HA 0.750 5.036 4.320 -0.057 0.000 0.243 224 K C -0.892 175.315 176.600 -0.655 0.000 0.983 224 K CA -0.531 55.591 56.287 -0.274 0.000 0.890 224 K CB 1.476 33.940 32.500 -0.060 0.000 1.090 224 K HN 0.241 nan 8.250 nan 0.000 0.445 225 Y N -1.574 118.734 120.300 0.012 0.000 2.534 225 Y HA 0.352 4.868 4.550 -0.058 0.000 0.345 225 Y C 0.623 176.396 175.900 -0.213 0.000 1.031 225 Y CA -1.093 56.933 58.100 -0.122 0.000 1.022 225 Y CB 1.986 40.288 38.460 -0.263 0.000 1.292 225 Y HN 0.704 nan 8.280 nan 0.000 0.459 226 G N 1.357 110.112 108.800 -0.074 0.000 2.467 226 G HA2 0.468 4.393 3.960 -0.057 0.000 0.257 226 G HA3 0.468 4.393 3.960 -0.057 0.000 0.257 226 G C -1.429 173.091 174.900 -0.633 0.000 1.227 226 G CA -0.115 44.828 45.100 -0.262 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 F N -0.005 119.365 119.950 -0.968 0.000 2.480 227 F HA 0.563 5.055 4.527 -0.058 0.000 0.329 227 F C -0.514 174.592 175.800 -1.156 0.000 1.091 227 F CA -0.482 56.883 58.000 -1.057 0.000 0.972 227 F CB 2.203 40.209 39.000 -1.657 0.000 1.150 227 F HN 0.328 nan 8.300 nan 0.000 0.467 228 Y N -0.007 119.901 120.300 -0.653 0.000 2.425 228 Y HA 0.387 4.902 4.550 -0.059 0.000 0.344 228 Y C 0.174 175.821 175.900 -0.422 0.000 0.969 228 Y CA -1.382 56.320 58.100 -0.664 0.000 1.052 228 Y CB 1.683 39.347 38.460 -1.326 0.000 1.215 228 Y HN 0.439 nan 8.280 nan 0.000 0.451 229 T N 2.855 117.427 114.554 0.029 0.000 2.902 229 T HA -0.079 4.237 4.350 -0.057 0.000 0.301 229 T C -0.074 174.788 174.700 0.270 0.000 1.012 229 T CA 0.072 62.267 62.100 0.158 0.000 1.151 229 T CB -0.124 68.852 68.868 0.180 0.000 0.946 229 T HN 0.478 nan 8.240 nan 0.000 0.542 230 H N 4.218 123.447 119.070 0.264 0.000 3.205 230 H HA 0.161 4.683 4.556 -0.057 0.000 0.262 230 H C 1.025 176.509 175.328 0.261 0.000 1.333 230 H CA -0.490 55.776 56.048 0.363 0.000 1.499 230 H CB -0.117 29.820 29.762 0.292 0.000 1.609 230 H HN 0.397 nan 8.280 nan 0.000 0.498 231 V N 5.684 125.847 119.914 0.416 0.000 2.343 231 V HA -0.285 3.801 4.120 -0.057 0.000 0.247 231 V C 2.214 178.516 176.094 0.346 0.000 1.051 231 V CA 1.780 64.284 62.300 0.341 0.000 1.036 231 V CB -0.862 31.140 31.823 0.298 0.000 0.654 231 V HN 0.584 nan 8.190 nan 0.000 0.451 232 F N 1.071 121.221 119.950 0.333 0.000 2.216 232 F HA -0.111 4.381 4.527 -0.058 0.000 0.300 232 F C 2.464 178.371 175.800 0.179 0.000 1.085 232 F CA 1.471 59.614 58.000 0.237 0.000 1.326 232 F CB -0.267 38.860 39.000 0.211 0.000 1.027 232 F HN -0.059 nan 8.300 nan 0.000 0.497 233 R N 0.339 120.786 120.500 -0.087 0.000 2.237 233 R HA 0.032 4.338 4.340 -0.057 0.000 0.219 233 R C 1.482 177.672 176.300 -0.183 0.000 1.080 233 R CA 0.874 56.789 56.100 -0.310 0.000 0.995 233 R CB -0.493 29.608 30.300 -0.331 0.000 0.875 233 R HN 0.382 nan 8.270 nan 0.000 0.462 234 L N -0.331 120.874 121.223 -0.029 0.000 2.857 234 L HA 0.196 4.502 4.340 -0.057 0.000 0.249 234 L C 1.930 178.912 176.870 0.186 0.000 1.172 234 L CA -0.079 54.831 54.840 0.116 0.000 0.980 234 L CB 0.206 42.368 42.059 0.170 0.000 1.299 234 L HN -0.099 nan 8.230 nan 0.000 0.535 235 K N 0.938 121.337 120.400 -0.001 0.000 2.148 235 K HA -0.152 4.133 4.320 -0.057 0.000 0.204 235 K C 1.977 178.587 176.600 0.017 0.000 1.050 235 K CA 1.125 57.426 56.287 0.023 0.000 0.942 235 K CB 0.219 32.700 32.500 -0.031 0.000 0.724 235 K HN 0.192 nan 8.250 nan 0.000 0.446 236 K N -0.381 120.014 120.400 -0.009 0.000 2.097 236 K HA -0.204 4.081 4.320 -0.057 0.000 0.206 236 K C 1.835 178.464 176.600 0.049 0.000 1.049 236 K CA 1.584 57.875 56.287 0.007 0.000 0.933 236 K CB -0.228 32.275 32.500 0.005 0.000 0.717 236 K HN 0.274 nan 8.250 nan 0.000 0.442 237 W N 1.588 122.870 121.300 -0.030 0.000 2.355 237 W HA -0.171 4.454 4.660 -0.059 0.000 0.309 237 W C 1.481 177.954 176.519 -0.077 0.000 1.206 237 W CA 1.370 58.683 57.345 -0.052 0.000 1.284 237 W CB -0.297 29.151 29.460 -0.020 0.000 1.145 237 W HN -0.050 nan 8.180 nan 0.000 0.502 238 I N 0.637 121.135 120.570 -0.119 0.000 2.179 238 I HA -0.386 3.750 4.170 -0.057 0.000 0.242 238 I C 2.599 178.433 176.117 -0.471 0.000 1.088 238 I CA 1.853 62.904 61.300 -0.416 0.000 1.357 238 I CB -0.812 37.138 38.000 -0.083 0.000 1.051 238 I HN 0.111 nan 8.210 nan 0.000 0.409 239 Q N 0.554 120.191 119.800 -0.272 0.000 2.050 239 Q HA -0.285 4.021 4.340 -0.057 0.000 0.202 239 Q C 2.256 178.071 176.000 -0.308 0.000 0.980 239 Q CA 1.763 57.418 55.803 -0.247 0.000 0.840 239 Q CB -0.234 28.425 28.738 -0.131 0.000 0.898 239 Q HN 0.405 nan 8.270 nan 0.000 0.424 240 K N 0.488 120.708 120.400 -0.301 0.000 2.057 240 K HA -0.151 4.135 4.320 -0.057 0.000 0.207 240 K C 1.952 178.306 176.600 -0.410 0.000 1.049 240 K CA 1.195 57.306 56.287 -0.294 0.000 0.931 240 K CB 0.012 32.389 32.500 -0.205 0.000 0.714 240 K HN 0.004 nan 8.250 nan 0.000 0.440 241 V N 1.152 120.689 119.914 -0.627 0.000 2.358 241 V HA -0.217 3.869 4.120 -0.057 0.000 0.246 241 V C 2.199 177.959 176.094 -0.557 0.000 1.047 241 V CA 1.689 63.618 62.300 -0.619 0.000 1.035 241 V CB -0.254 30.966 31.823 -1.005 0.000 0.658 241 V HN 0.324 nan 8.190 nan 0.000 0.452 242 I N -0.234 119.903 120.570 -0.722 0.000 2.406 242 I HA -0.151 3.985 4.170 -0.057 0.000 0.249 242 I C 2.139 178.051 176.117 -0.340 0.000 1.122 242 I CA 1.113 61.962 61.300 -0.752 0.000 1.431 242 I CB -0.342 37.104 38.000 -0.923 0.000 1.087 242 I HN 0.276 nan 8.210 nan 0.000 0.424 243 D N 0.610 120.827 120.400 -0.306 0.000 2.149 243 D HA -0.187 4.419 4.640 -0.057 0.000 0.198 243 D C 1.367 177.534 176.300 -0.221 0.000 0.990 243 D CA 0.888 54.762 54.000 -0.210 0.000 0.839 243 D CB -0.142 40.542 40.800 -0.193 0.000 0.948 243 D HN 0.409 nan 8.370 nan 0.000 0.460 255 F N 0.000 119.924 119.950 -0.043 0.000 2.286 255 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 255 F CA 0.000 58.066 58.000 0.110 0.000 1.383 255 F CB 0.000 39.077 39.000 0.128 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574