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 1zsx_1_A DATA FIRST_RESID -1 DATA SEQUENCE QFXXXXXXXX XXXXXXXXXX XXXXXXYRNL GKSGLRVSCL GLGTWVTFGG DATA SEQUENCE QITDEMAEQL MTLAYDNGIN LFDTAEVYAA GKAEVVLGNI IKKKGWRRSS DATA SEQUENCE LVITTKIFWG GKAETERGLS RKHIIEGLKA SLERLQLEYV DVVFANRPDP DATA SEQUENCE NTPMEETVRA MTHVINQGMA MYWGTSRWSS MEIMEAYSVA RQFNLTPPIC DATA SEQUENCE EQAEYHMFQR EKVEVQLPEL FHKIGVGAMT WSPLACGIVS GKYDSGIPPY DATA SEQUENCE SRASLKGYQW LKDKILSEEG RRQQAKLKEL QAIAERLGCT LPQLAIAWCL DATA SEQUENCE RNEGVSSVLL GASNADQLME NIGAIQVLPK LSSSIIHEID SILGNKP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.017 176.000 0.028 0.000 1.003 -1 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 -1 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 26 R N 0.694 121.228 120.500 0.055 0.000 2.764 26 R HA 0.537 4.866 4.340 -0.020 0.000 0.270 26 R C -1.676 174.625 176.300 0.001 0.000 1.014 26 R CA -1.166 54.940 56.100 0.010 0.000 0.904 26 R CB 1.048 31.316 30.300 -0.053 0.000 1.236 26 R HN 0.641 nan 8.270 nan 0.000 0.466 27 N N 0.344 119.040 118.700 -0.007 0.000 2.492 27 N HA 0.093 4.821 4.740 -0.020 0.000 0.262 27 N C -0.492 174.999 175.510 -0.031 0.000 1.202 27 N CA -0.352 52.690 53.050 -0.013 0.000 0.926 27 N CB 0.370 38.863 38.487 0.010 0.000 1.078 27 N HN 0.410 nan 8.380 nan 0.000 0.454 28 L N 3.122 124.311 121.223 -0.057 0.000 2.385 28 L HA 0.328 4.656 4.340 -0.020 0.000 0.285 28 L C 1.073 177.917 176.870 -0.043 0.000 1.125 28 L CA 0.828 55.628 54.840 -0.066 0.000 0.890 28 L CB -1.167 40.825 42.059 -0.112 0.000 1.251 28 L HN 0.804 nan 8.230 nan 0.000 0.445 29 G N 3.964 112.786 108.800 0.036 0.000 2.528 29 G HA2 -0.359 3.589 3.960 -0.020 0.000 0.262 29 G HA3 -0.359 3.589 3.960 -0.020 0.000 0.262 29 G C 0.768 175.817 174.900 0.249 0.000 1.200 29 G CA 0.330 45.544 45.100 0.190 0.000 0.951 29 G HN 0.660 nan 8.290 nan 0.000 0.566 30 K N 0.985 121.460 120.400 0.125 0.000 2.418 30 K HA 0.197 4.505 4.320 -0.020 0.000 0.195 30 K C 1.991 178.589 176.600 -0.004 0.000 1.035 30 K CA 1.109 57.413 56.287 0.028 0.000 1.003 30 K CB -0.369 32.040 32.500 -0.150 0.000 0.793 30 K HN 0.849 nan 8.250 nan 0.000 0.494 31 S N -1.292 114.382 115.700 -0.043 0.000 2.598 31 S HA 0.073 4.531 4.470 -0.020 0.000 0.256 31 S C 1.223 175.795 174.600 -0.048 0.000 1.350 31 S CA -0.017 58.139 58.200 -0.074 0.000 0.984 31 S CB 1.197 64.248 63.200 -0.249 0.000 0.930 31 S HN 0.208 nan 8.310 nan 0.000 0.577 32 G N -0.654 108.137 108.800 -0.014 0.000 2.985 32 G HA2 0.195 4.144 3.960 -0.020 0.000 0.209 32 G HA3 0.195 4.144 3.960 -0.020 0.000 0.209 32 G C 0.164 175.061 174.900 -0.004 0.000 1.165 32 G CA -0.228 44.883 45.100 0.018 0.000 0.776 32 G HN 0.622 nan 8.290 nan 0.000 0.541 33 L N 1.468 122.629 121.223 -0.104 0.000 2.361 33 L HA 0.416 4.744 4.340 -0.020 0.000 0.278 33 L C 0.201 177.034 176.870 -0.063 0.000 1.113 33 L CA -0.518 54.258 54.840 -0.106 0.000 0.849 33 L CB 0.413 42.270 42.059 -0.336 0.000 1.155 33 L HN -0.014 nan 8.230 nan 0.000 0.452 34 R N 4.657 125.147 120.500 -0.016 0.000 2.255 34 R HA 0.595 4.923 4.340 -0.020 0.000 0.326 34 R C -0.968 175.359 176.300 0.044 0.000 0.986 34 R CA -0.653 55.451 56.100 0.006 0.000 0.847 34 R CB 1.404 31.698 30.300 -0.009 0.000 1.111 34 R HN 0.622 nan 8.270 nan 0.000 0.452 35 V N -0.073 119.876 119.914 0.059 0.000 2.769 35 V HA 0.541 4.649 4.120 -0.020 0.000 0.312 35 V C 0.337 176.471 176.094 0.066 0.000 1.058 35 V CA -1.121 61.216 62.300 0.062 0.000 0.952 35 V CB 1.896 33.713 31.823 -0.011 0.000 1.019 35 V HN 0.810 nan 8.190 nan 0.000 0.445 36 S N 1.290 116.976 115.700 -0.023 0.000 2.568 36 S HA 0.039 4.497 4.470 -0.020 0.000 0.282 36 S C 1.341 175.608 174.600 -0.556 0.000 1.338 36 S CA -0.011 57.853 58.200 -0.559 0.000 1.045 36 S CB 0.519 63.391 63.200 -0.547 0.000 0.873 36 S HN 1.803 nan 8.310 nan 0.000 0.516 37 C N 2.245 121.063 119.300 -0.802 0.000 2.437 37 C HA 0.295 4.743 4.460 -0.020 0.000 0.283 37 C C 0.632 175.423 174.990 -0.332 0.000 1.424 37 C CA -0.546 58.196 59.018 -0.460 0.000 1.782 37 C CB -1.759 25.732 27.740 -0.415 0.000 1.833 37 C HN 0.713 nan 8.230 nan 0.000 0.532 38 L N 1.038 122.028 121.223 -0.388 0.000 2.346 38 L HA 0.740 5.068 4.340 -0.020 0.000 0.274 38 L C 0.585 177.339 176.870 -0.193 0.000 1.007 38 L CA 0.083 54.810 54.840 -0.188 0.000 0.818 38 L CB 1.598 43.602 42.059 -0.092 0.000 1.284 38 L HN 0.329 nan 8.230 nan 0.000 0.424 39 G N 1.418 110.140 108.800 -0.130 0.000 2.685 39 G HA2 0.666 4.615 3.960 -0.020 0.000 0.298 39 G HA3 0.666 4.615 3.960 -0.020 0.000 0.298 39 G C -1.930 172.905 174.900 -0.109 0.000 1.277 39 G CA -0.545 44.444 45.100 -0.184 0.000 0.986 39 G HN 0.335 nan 8.290 nan 0.000 0.487 40 L N 0.867 121.997 121.223 -0.154 0.000 2.325 40 L HA 0.767 5.095 4.340 -0.020 0.000 0.281 40 L C 0.571 177.488 176.870 0.078 0.000 1.004 40 L CA -0.314 54.552 54.840 0.043 0.000 0.823 40 L CB 1.260 43.447 42.059 0.215 0.000 1.236 40 L HN 0.711 nan 8.230 nan 0.000 0.415 41 G N 1.528 110.372 108.800 0.073 0.000 2.511 41 G HA2 0.480 4.428 3.960 -0.020 0.000 0.316 41 G HA3 0.480 4.428 3.960 -0.020 0.000 0.316 41 G C 0.222 175.080 174.900 -0.070 0.000 1.210 41 G CA 0.242 45.377 45.100 0.058 0.000 0.969 41 G HN 0.724 nan 8.290 nan 0.000 0.492 42 T N -4.057 110.456 114.554 -0.068 0.000 3.058 42 T HA 0.077 4.415 4.350 -0.020 0.000 0.278 42 T C 0.166 174.831 174.700 -0.057 0.000 0.974 42 T CA -0.492 61.462 62.100 -0.244 0.000 0.893 42 T CB -0.099 68.517 68.868 -0.421 0.000 1.138 42 T HN 0.416 nan 8.240 nan 0.000 0.529 43 W N 3.163 124.170 121.300 -0.489 0.000 2.257 43 W HA 0.355 5.003 4.660 -0.018 0.000 0.337 43 W C 0.974 177.301 176.519 -0.321 0.000 1.321 43 W CA 0.215 57.022 57.345 -0.897 0.000 1.267 43 W CB 0.006 28.951 29.460 -0.859 0.000 1.187 43 W HN 0.146 nan 8.180 nan 0.000 0.565 44 V N 2.107 121.677 119.914 -0.574 0.000 0.449 44 V HA -0.513 3.595 4.120 -0.020 0.000 0.092 44 V C 1.902 177.891 176.094 -0.175 0.000 2.531 44 V CA 3.124 65.132 62.300 -0.487 0.000 3.708 44 V CB -2.321 28.994 31.823 -0.847 0.000 0.981 44 V HN 0.833 nan 8.190 nan 0.000 1.031 45 T N -2.175 112.344 114.554 -0.057 0.000 2.755 45 T HA 0.150 4.488 4.350 -0.020 0.000 0.251 45 T C 0.514 175.351 174.700 0.228 0.000 1.044 45 T CA 1.087 63.242 62.100 0.092 0.000 1.154 45 T CB -0.297 68.687 68.868 0.193 0.000 0.866 45 T HN 0.265 nan 8.240 nan 0.000 0.416 46 F N 2.943 122.913 119.950 0.032 0.000 2.538 46 F HA 0.474 4.990 4.527 -0.019 0.000 0.371 46 F C 1.882 177.728 175.800 0.076 0.000 1.087 46 F CA -0.039 58.002 58.000 0.068 0.000 1.250 46 F CB -0.264 38.807 39.000 0.119 0.000 1.110 46 F HN 0.622 nan 8.300 nan 0.000 0.570 47 G N 2.054 110.952 108.800 0.163 0.000 2.180 47 G HA2 -0.190 3.758 3.960 -0.020 0.000 0.263 47 G HA3 -0.190 3.758 3.960 -0.020 0.000 0.263 47 G C 0.689 175.651 174.900 0.102 0.000 0.989 47 G CA 0.512 45.686 45.100 0.123 0.000 0.692 47 G HN 1.258 nan 8.290 nan 0.000 0.526 48 G N -1.558 107.292 108.800 0.084 0.000 2.673 48 G HA2 0.373 4.321 3.960 -0.020 0.000 0.185 48 G HA3 0.373 4.321 3.960 -0.020 0.000 0.185 48 G C 0.887 175.798 174.900 0.017 0.000 1.731 48 G CA 1.109 46.247 45.100 0.063 0.000 0.788 48 G HN 0.438 nan 8.290 nan 0.000 0.793 49 Q N 0.028 119.819 119.800 -0.015 0.000 2.119 49 Q HA 0.071 4.399 4.340 -0.020 0.000 0.201 49 Q C 1.119 177.087 176.000 -0.053 0.000 0.972 49 Q CA 0.862 56.635 55.803 -0.051 0.000 0.847 49 Q CB -0.228 28.446 28.738 -0.105 0.000 0.903 49 Q HN 0.595 nan 8.270 nan 0.000 0.433 50 I N -1.602 118.941 120.570 -0.045 0.000 2.750 50 I HA 0.453 4.611 4.170 -0.020 0.000 0.308 50 I C 0.071 176.133 176.117 -0.091 0.000 1.016 50 I CA -1.053 60.202 61.300 -0.075 0.000 1.098 50 I CB 1.832 39.785 38.000 -0.077 0.000 1.279 50 I HN -0.126 nan 8.210 nan 0.000 0.454 51 T N -0.382 114.110 114.554 -0.104 0.000 2.828 51 T HA 0.176 4.514 4.350 -0.020 0.000 0.290 51 T C 0.529 175.140 174.700 -0.148 0.000 1.019 51 T CA -0.261 61.778 62.100 -0.102 0.000 1.031 51 T CB 0.976 69.791 68.868 -0.088 0.000 1.001 51 T HN 0.656 nan 8.240 nan 0.000 0.531 52 D N 0.062 120.383 120.400 -0.131 0.000 2.144 52 D HA -0.077 4.551 4.640 -0.020 0.000 0.199 52 D C 1.882 178.080 176.300 -0.171 0.000 0.984 52 D CA 1.276 55.176 54.000 -0.167 0.000 0.834 52 D CB -0.270 40.465 40.800 -0.108 0.000 0.955 52 D HN 0.893 nan 8.370 nan 0.000 0.465 53 E N -0.031 120.096 120.200 -0.123 0.000 2.085 53 E HA -0.161 4.177 4.350 -0.020 0.000 0.194 53 E C 2.034 178.567 176.600 -0.110 0.000 0.994 53 E CA 0.980 57.318 56.400 -0.103 0.000 0.801 53 E CB -0.014 29.641 29.700 -0.075 0.000 0.743 53 E HN 0.194 nan 8.360 nan 0.000 0.453 54 M N -0.029 119.497 119.600 -0.123 0.000 2.175 54 M HA -0.105 4.363 4.480 -0.020 0.000 0.264 54 M C 2.389 178.592 176.300 -0.161 0.000 1.063 54 M CA 1.391 56.625 55.300 -0.110 0.000 1.119 54 M CB -0.124 32.415 32.600 -0.103 0.000 1.377 54 M HN 0.241 nan 8.290 nan 0.000 0.415 55 A N 0.113 122.738 122.820 -0.324 0.000 1.908 55 A HA -0.235 4.074 4.320 -0.020 0.000 0.218 55 A C 2.035 179.435 177.584 -0.306 0.000 1.181 55 A CA 2.048 53.697 52.037 -0.646 0.000 0.627 55 A CB -0.813 17.473 19.000 -1.191 0.000 0.818 55 A HN 0.575 nan 8.150 nan 0.000 0.445 56 E N -0.442 119.644 120.200 -0.191 0.000 2.072 56 E HA -0.250 4.089 4.350 -0.020 0.000 0.191 56 E C 2.170 178.782 176.600 0.020 0.000 0.985 56 E CA 1.316 57.671 56.400 -0.076 0.000 0.801 56 E CB -0.150 29.490 29.700 -0.099 0.000 0.750 56 E HN 0.777 nan 8.360 nan 0.000 0.452 57 Q N 0.309 120.112 119.800 0.004 0.000 2.061 57 Q HA -0.169 4.160 4.340 -0.020 0.000 0.204 57 Q C 2.462 178.533 176.000 0.118 0.000 0.984 57 Q CA 1.588 57.423 55.803 0.054 0.000 0.846 57 Q CB -0.106 28.645 28.738 0.021 0.000 0.902 57 Q HN 0.350 nan 8.270 nan 0.000 0.421 58 L N -0.224 121.072 121.223 0.122 0.000 2.012 58 L HA -0.214 4.114 4.340 -0.020 0.000 0.210 58 L C 2.514 179.574 176.870 0.317 0.000 1.073 58 L CA 0.800 55.769 54.840 0.215 0.000 0.748 58 L CB -0.441 41.777 42.059 0.265 0.000 0.891 58 L HN 0.379 nan 8.230 nan 0.000 0.431 59 M N -0.777 119.031 119.600 0.347 0.000 2.117 59 M HA -0.157 4.311 4.480 -0.020 0.000 0.262 59 M C 2.365 178.950 176.300 0.474 0.000 1.065 59 M CA 1.866 57.421 55.300 0.425 0.000 1.114 59 M CB -1.330 31.472 32.600 0.337 0.000 1.361 59 M HN 0.260 nan 8.290 nan 0.000 0.408 60 T N 1.483 116.291 114.554 0.424 0.000 2.708 60 T HA -0.092 4.246 4.350 -0.020 0.000 0.266 60 T C 2.048 176.951 174.700 0.338 0.000 1.037 60 T CA 1.100 63.473 62.100 0.455 0.000 1.146 60 T CB -0.347 68.710 68.868 0.314 0.000 0.865 60 T HN 0.279 nan 8.240 nan 0.000 0.435 61 L N 0.674 122.050 121.223 0.256 0.000 2.046 61 L HA -0.122 4.206 4.340 -0.020 0.000 0.208 61 L C 3.001 179.997 176.870 0.209 0.000 1.077 61 L CA 1.266 56.223 54.840 0.195 0.000 0.747 61 L CB -0.654 41.498 42.059 0.156 0.000 0.896 61 L HN 0.250 nan 8.230 nan 0.000 0.432 62 A N -0.708 122.283 122.820 0.284 0.000 1.845 62 A HA -0.305 4.003 4.320 -0.020 0.000 0.215 62 A C 2.199 179.947 177.584 0.274 0.000 1.195 62 A CA 1.812 54.026 52.037 0.294 0.000 0.616 62 A CB -1.063 18.203 19.000 0.444 0.000 0.832 62 A HN 0.444 nan 8.150 nan 0.000 0.443 63 Y N 1.121 121.529 120.300 0.180 0.000 2.181 63 Y HA -0.219 4.319 4.550 -0.020 0.000 0.288 63 Y C 1.788 177.656 175.900 -0.053 0.000 1.146 63 Y CA 2.127 60.206 58.100 -0.035 0.000 1.164 63 Y CB -0.235 37.862 38.460 -0.604 0.000 0.982 63 Y HN 0.367 nan 8.280 nan 0.000 0.515 64 D N -0.359 120.108 120.400 0.112 0.000 2.218 64 D HA -0.162 4.466 4.640 -0.020 0.000 0.204 64 D C 1.194 177.478 176.300 -0.027 0.000 0.976 64 D CA 1.097 55.124 54.000 0.045 0.000 0.853 64 D CB -0.326 40.553 40.800 0.132 0.000 0.939 64 D HN 0.427 nan 8.370 nan 0.000 0.481 65 N N -0.444 118.252 118.700 -0.006 0.000 2.322 65 N HA 0.078 4.807 4.740 -0.020 0.000 0.194 65 N C 1.069 176.508 175.510 -0.118 0.000 1.126 65 N CA 0.639 53.655 53.050 -0.056 0.000 0.845 65 N CB 1.222 39.709 38.487 0.000 0.000 0.976 65 N HN 0.214 nan 8.380 nan 0.000 0.475 66 G N 0.998 109.743 108.800 -0.091 0.000 2.175 66 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.244 66 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.244 66 G C 0.175 175.222 174.900 0.244 0.000 0.982 66 G CA -0.418 44.690 45.100 0.014 0.000 0.641 66 G HN 0.300 nan 8.290 nan 0.000 0.527 67 I N 2.024 122.688 120.570 0.156 0.000 2.598 67 I HA 0.108 4.266 4.170 -0.020 0.000 0.284 67 I C 1.336 177.459 176.117 0.010 0.000 1.140 67 I CA 0.434 61.768 61.300 0.056 0.000 1.420 67 I CB 0.721 38.700 38.000 -0.034 0.000 1.387 67 I HN 0.365 nan 8.210 nan 0.000 0.553 68 N N 6.464 125.160 118.700 -0.007 0.000 2.197 68 N HA 0.047 4.776 4.740 -0.020 0.000 0.201 68 N C -0.326 175.159 175.510 -0.041 0.000 1.148 68 N CA -0.197 52.914 53.050 0.103 0.000 0.883 68 N CB 0.399 38.992 38.487 0.176 0.000 1.012 68 N HN 0.416 nan 8.380 nan 0.000 0.507 69 L N 0.786 121.760 121.223 -0.414 0.000 2.305 69 L HA 0.612 4.940 4.340 -0.020 0.000 0.284 69 L C -1.767 174.712 176.870 -0.652 0.000 1.013 69 L CA -0.720 53.939 54.840 -0.301 0.000 0.819 69 L CB 0.502 42.465 42.059 -0.161 0.000 1.227 69 L HN -0.051 nan 8.230 nan 0.000 0.417 70 F N 3.290 123.313 119.950 0.121 0.000 2.536 70 F HA 0.439 4.954 4.527 -0.020 0.000 0.322 70 F C -0.328 175.526 175.800 0.090 0.000 1.144 70 F CA -0.761 57.298 58.000 0.099 0.000 0.924 70 F CB 1.826 40.899 39.000 0.122 0.000 1.181 70 F HN 0.448 nan 8.300 nan 0.000 0.438 71 D N 1.517 122.034 120.400 0.194 0.000 2.362 71 D HA 0.645 5.274 4.640 -0.020 0.000 0.247 71 D C -0.578 175.814 176.300 0.153 0.000 1.050 71 D CA 0.056 54.145 54.000 0.148 0.000 0.839 71 D CB 1.974 42.828 40.800 0.088 0.000 1.283 71 D HN 0.559 nan 8.370 nan 0.000 0.477 72 T N 1.105 115.739 114.554 0.134 0.000 2.645 72 T HA 0.845 5.183 4.350 -0.020 0.000 0.300 72 T C -1.898 172.699 174.700 -0.172 0.000 1.210 72 T CA -0.180 61.991 62.100 0.120 0.000 1.034 72 T CB 0.951 69.895 68.868 0.125 0.000 1.537 72 T HN 0.609 nan 8.240 nan 0.000 0.492 73 A N 0.334 122.908 122.820 -0.410 0.000 2.589 73 A HA 0.598 4.906 4.320 -0.020 0.000 0.296 73 A C 0.541 177.986 177.584 -0.233 0.000 1.062 73 A CA 0.130 51.851 52.037 -0.526 0.000 0.686 73 A CB 1.045 19.285 19.000 -1.266 0.000 1.282 73 A HN 0.941 nan 8.150 nan 0.000 0.404 74 E N 1.122 121.294 120.200 -0.046 0.000 2.204 74 E HA -0.124 4.214 4.350 -0.020 0.000 0.194 74 E C 1.181 177.856 176.600 0.124 0.000 0.989 74 E CA 1.475 57.918 56.400 0.072 0.000 0.824 74 E CB -0.123 29.655 29.700 0.130 0.000 0.756 74 E HN 0.430 nan 8.360 nan 0.000 0.477 75 V N 0.708 120.701 119.914 0.132 0.000 3.041 75 V HA -0.095 4.013 4.120 -0.020 0.000 0.260 75 V C 0.005 176.280 176.094 0.302 0.000 1.105 75 V CA 0.521 62.960 62.300 0.232 0.000 1.125 75 V CB -0.547 31.469 31.823 0.322 0.000 0.730 75 V HN 0.193 nan 8.190 nan 0.000 0.479 76 Y N 0.661 121.079 120.300 0.197 0.000 2.605 76 Y HA 0.438 4.976 4.550 -0.019 0.000 0.336 76 Y C 1.144 177.161 175.900 0.196 0.000 1.111 76 Y CA -0.629 57.609 58.100 0.230 0.000 1.422 76 Y CB -0.702 37.906 38.460 0.247 0.000 1.193 76 Y HN 0.326 nan 8.280 nan 0.000 0.526 77 A N 3.230 126.258 122.820 0.347 0.000 2.783 77 A HA -0.019 4.290 4.320 -0.020 0.000 0.292 77 A C 1.290 178.988 177.584 0.190 0.000 1.495 77 A CA 1.056 53.231 52.037 0.231 0.000 0.787 77 A CB -1.965 17.165 19.000 0.217 0.000 1.017 77 A HN 2.163 nan 8.150 nan 0.000 0.516 78 A N -2.078 120.855 122.820 0.189 0.000 2.745 78 A HA 0.346 4.654 4.320 -0.020 0.000 0.296 78 A C 1.650 179.320 177.584 0.143 0.000 1.500 78 A CA 1.577 53.705 52.037 0.151 0.000 0.766 78 A CB -1.962 17.108 19.000 0.117 0.000 1.030 78 A HN 3.132 nan 8.150 nan 0.000 0.489 79 G N -2.815 106.083 108.800 0.162 0.000 2.217 79 G HA2 -0.250 3.699 3.960 -0.020 0.000 0.246 79 G HA3 -0.250 3.699 3.960 -0.020 0.000 0.246 79 G C 1.052 176.039 174.900 0.145 0.000 0.990 79 G CA 1.012 46.197 45.100 0.141 0.000 0.627 79 G HN 1.618 nan 8.290 nan 0.000 0.522 80 K N 0.120 120.613 120.400 0.155 0.000 2.211 80 K HA 0.385 4.693 4.320 -0.020 0.000 0.203 80 K C 3.039 179.757 176.600 0.196 0.000 1.050 80 K CA 2.041 58.418 56.287 0.149 0.000 0.945 80 K CB -0.708 31.871 32.500 0.131 0.000 0.732 80 K HN 1.290 nan 8.250 nan 0.000 0.451 81 A N 1.364 124.340 122.820 0.261 0.000 1.902 81 A HA -0.206 4.102 4.320 -0.020 0.000 0.217 81 A C 2.182 179.939 177.584 0.289 0.000 1.181 81 A CA 1.775 54.019 52.037 0.344 0.000 0.623 81 A CB -0.430 18.815 19.000 0.408 0.000 0.818 81 A HN 0.581 nan 8.150 nan 0.000 0.443 82 E N -0.492 119.832 120.200 0.207 0.000 2.072 82 E HA -0.103 4.235 4.350 -0.020 0.000 0.191 82 E C 1.994 178.675 176.600 0.134 0.000 0.985 82 E CA 1.171 57.663 56.400 0.153 0.000 0.801 82 E CB -0.210 29.558 29.700 0.113 0.000 0.750 82 E HN 0.395 nan 8.360 nan 0.000 0.452 83 V N 0.781 120.769 119.914 0.123 0.000 2.295 83 V HA -0.246 3.862 4.120 -0.020 0.000 0.246 83 V C 2.316 178.464 176.094 0.090 0.000 1.049 83 V CA 1.385 63.737 62.300 0.088 0.000 1.024 83 V CB -0.387 31.480 31.823 0.074 0.000 0.648 83 V HN 0.140 nan 8.190 nan 0.000 0.447 84 V N -0.202 119.790 119.914 0.129 0.000 2.295 84 V HA -0.250 3.858 4.120 -0.020 0.000 0.246 84 V C 2.396 178.585 176.094 0.159 0.000 1.049 84 V CA 2.173 64.541 62.300 0.113 0.000 1.024 84 V CB -0.683 31.209 31.823 0.115 0.000 0.648 84 V HN 0.529 nan 8.190 nan 0.000 0.447 85 L N 1.459 122.859 121.223 0.295 0.000 2.042 85 L HA -0.049 4.279 4.340 -0.020 0.000 0.210 85 L C 2.272 179.205 176.870 0.105 0.000 1.076 85 L CA 2.495 57.500 54.840 0.275 0.000 0.749 85 L CB -1.283 40.921 42.059 0.242 0.000 0.893 85 L HN 0.268 nan 8.230 nan 0.000 0.432 86 G N -1.064 107.781 108.800 0.076 0.000 2.403 86 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.216 86 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.216 86 G C 1.409 176.297 174.900 -0.019 0.000 1.154 86 G CA 0.645 45.758 45.100 0.022 0.000 0.784 86 G HN 0.440 nan 8.290 nan 0.000 0.538 87 N N 0.803 119.494 118.700 -0.015 0.000 2.120 87 N HA -0.055 4.673 4.740 -0.020 0.000 0.188 87 N C 2.188 177.634 175.510 -0.107 0.000 1.024 87 N CA 0.788 53.807 53.050 -0.053 0.000 0.852 87 N CB -0.268 38.195 38.487 -0.041 0.000 1.003 87 N HN 0.359 nan 8.380 nan 0.000 0.424 88 I N 0.812 121.319 120.570 -0.106 0.000 2.179 88 I HA -0.204 3.954 4.170 -0.020 0.000 0.242 88 I C 1.981 177.890 176.117 -0.347 0.000 1.088 88 I CA 0.809 61.988 61.300 -0.201 0.000 1.357 88 I CB -0.206 37.719 38.000 -0.126 0.000 1.051 88 I HN 0.038 nan 8.210 nan 0.000 0.409 89 I N 0.471 120.902 120.570 -0.231 0.000 2.208 89 I HA -0.305 3.853 4.170 -0.020 0.000 0.245 89 I C 2.536 178.489 176.117 -0.273 0.000 1.097 89 I CA 1.332 62.488 61.300 -0.241 0.000 1.363 89 I CB -0.412 37.555 38.000 -0.055 0.000 1.051 89 I HN 0.177 nan 8.210 nan 0.000 0.413 90 K N 0.818 121.104 120.400 -0.190 0.000 2.062 90 K HA -0.173 4.135 4.320 -0.020 0.000 0.205 90 K C 2.078 178.559 176.600 -0.199 0.000 1.051 90 K CA 1.126 57.320 56.287 -0.154 0.000 0.941 90 K CB -0.320 32.120 32.500 -0.099 0.000 0.719 90 K HN 0.294 nan 8.250 nan 0.000 0.440 91 K N 1.095 121.356 120.400 -0.231 0.000 2.097 91 K HA -0.116 4.193 4.320 -0.020 0.000 0.205 91 K C 1.699 178.101 176.600 -0.329 0.000 1.050 91 K CA 1.188 57.336 56.287 -0.233 0.000 0.938 91 K CB 0.207 32.583 32.500 -0.206 0.000 0.718 91 K HN -0.160 nan 8.250 nan 0.000 0.442 92 K N -0.571 119.494 120.400 -0.558 0.000 2.228 92 K HA 0.029 4.337 4.320 -0.020 0.000 0.202 92 K C 1.227 177.446 176.600 -0.634 0.000 1.051 92 K CA 1.045 56.837 56.287 -0.824 0.000 0.960 92 K CB 0.025 31.380 32.500 -1.908 0.000 0.743 92 K HN 0.491 nan 8.250 nan 0.000 0.458 93 G N 1.003 109.543 108.800 -0.435 0.000 2.148 93 G HA2 -0.184 3.764 3.960 -0.020 0.000 0.254 93 G HA3 -0.184 3.764 3.960 -0.020 0.000 0.254 93 G C -0.237 174.638 174.900 -0.042 0.000 0.981 93 G CA -0.008 44.982 45.100 -0.183 0.000 0.670 93 G HN 0.086 nan 8.290 nan 0.000 0.528 94 W N 1.154 122.381 121.300 -0.122 0.000 2.231 94 W HA 0.375 5.024 4.660 -0.020 0.000 0.341 94 W C 1.200 177.700 176.519 -0.030 0.000 1.298 94 W CA -0.719 56.549 57.345 -0.129 0.000 1.266 94 W CB 0.189 29.418 29.460 -0.385 0.000 1.172 94 W HN 0.157 nan 8.180 nan 0.000 0.568 95 R N 2.229 122.901 120.500 0.286 0.000 2.484 95 R HA -0.051 4.277 4.340 -0.020 0.000 0.293 95 R C 1.559 177.975 176.300 0.193 0.000 1.023 95 R CA -0.250 55.968 56.100 0.197 0.000 1.037 95 R CB 0.399 30.806 30.300 0.178 0.000 0.951 95 R HN 0.286 nan 8.270 nan 0.000 0.418 96 R N 2.277 122.862 120.500 0.141 0.000 2.105 96 R HA -0.157 4.171 4.340 -0.020 0.000 0.239 96 R C 1.740 178.141 176.300 0.169 0.000 1.135 96 R CA 2.337 58.511 56.100 0.123 0.000 0.967 96 R CB -0.265 30.070 30.300 0.059 0.000 0.861 96 R HN 0.733 nan 8.270 nan 0.000 0.442 97 S N -1.018 114.784 115.700 0.169 0.000 2.507 97 S HA -0.094 4.364 4.470 -0.020 0.000 0.235 97 S C 1.642 176.333 174.600 0.152 0.000 0.988 97 S CA 0.789 59.087 58.200 0.164 0.000 0.944 97 S CB -0.263 63.015 63.200 0.129 0.000 0.762 97 S HN 0.454 nan 8.310 nan 0.000 0.526 98 S N 0.224 116.031 115.700 0.179 0.000 2.556 98 S HA 0.403 4.861 4.470 -0.020 0.000 0.216 98 S C 0.256 175.003 174.600 0.244 0.000 0.970 98 S CA -0.662 57.648 58.200 0.183 0.000 0.912 98 S CB -0.380 62.958 63.200 0.231 0.000 0.790 98 S HN 0.455 nan 8.310 nan 0.000 0.504 99 L N 1.623 123.004 121.223 0.263 0.000 2.334 99 L HA 0.647 4.975 4.340 -0.020 0.000 0.273 99 L C -1.116 175.918 176.870 0.274 0.000 1.013 99 L CA -1.026 54.006 54.840 0.320 0.000 0.816 99 L CB 2.272 44.515 42.059 0.306 0.000 1.278 99 L HN -0.057 nan 8.230 nan 0.000 0.431 100 V N 4.301 124.391 119.914 0.293 0.000 2.304 100 V HA 0.379 4.488 4.120 -0.020 0.000 0.278 100 V C -0.162 176.102 176.094 0.284 0.000 1.018 100 V CA -0.416 62.031 62.300 0.246 0.000 0.814 100 V CB 1.331 33.258 31.823 0.172 0.000 1.021 100 V HN 0.392 nan 8.190 nan 0.000 0.440 101 I N 4.569 125.301 120.570 0.269 0.000 2.359 101 I HA 0.561 4.719 4.170 -0.020 0.000 0.294 101 I C 0.503 176.765 176.117 0.241 0.000 0.987 101 I CA -0.057 61.401 61.300 0.262 0.000 1.225 101 I CB 1.862 39.979 38.000 0.195 0.000 1.366 101 I HN 0.686 nan 8.210 nan 0.000 0.466 102 T N 1.373 116.078 114.554 0.252 0.000 2.861 102 T HA 0.677 5.016 4.350 -0.020 0.000 0.287 102 T C -0.318 174.533 174.700 0.251 0.000 1.003 102 T CA -0.676 61.603 62.100 0.298 0.000 0.977 102 T CB 2.385 71.510 68.868 0.428 0.000 0.996 102 T HN 0.602 nan 8.240 nan 0.000 0.448 103 T N 1.288 115.997 114.554 0.259 0.000 2.883 103 T HA 0.624 4.962 4.350 -0.020 0.000 0.296 103 T C -1.602 173.230 174.700 0.221 0.000 1.117 103 T CA -0.856 61.347 62.100 0.172 0.000 1.006 103 T CB 1.371 70.301 68.868 0.103 0.000 1.191 103 T HN 0.735 nan 8.240 nan 0.000 0.508 104 K N 2.865 123.327 120.400 0.104 0.000 2.397 104 K HA 0.578 4.887 4.320 -0.020 0.000 0.253 104 K C -1.024 175.631 176.600 0.092 0.000 0.932 104 K CA -0.965 55.396 56.287 0.124 0.000 0.795 104 K CB 1.701 34.204 32.500 0.005 0.000 1.159 104 K HN 0.361 nan 8.250 nan 0.000 0.424 105 I N 3.649 124.299 120.570 0.133 0.000 2.404 105 I HA 0.362 4.520 4.170 -0.020 0.000 0.293 105 I C 0.032 176.252 176.117 0.172 0.000 0.992 105 I CA -0.171 61.200 61.300 0.118 0.000 1.149 105 I CB 0.990 39.006 38.000 0.025 0.000 1.315 105 I HN 0.863 nan 8.210 nan 0.000 0.446 106 F N 5.023 124.957 119.950 -0.027 0.000 1.753 106 F HA 0.148 4.663 4.527 -0.020 0.000 0.316 106 F C -0.836 174.752 175.800 -0.352 0.000 1.113 106 F CA -0.090 57.712 58.000 -0.330 0.000 1.244 106 F CB 0.410 38.836 39.000 -0.957 0.000 1.722 106 F HN 0.270 nan 8.300 nan 0.000 0.357 107 W N 2.504 124.004 121.300 0.334 0.000 2.288 107 W HA 0.555 5.204 4.660 -0.017 0.000 0.325 107 W C 0.712 177.293 176.519 0.103 0.000 1.019 107 W CA -0.334 57.105 57.345 0.158 0.000 1.403 107 W CB 0.810 30.377 29.460 0.177 0.000 1.226 107 W HN 0.341 nan 8.180 nan 0.000 0.391 108 G N 1.113 110.004 108.800 0.153 0.000 3.453 108 G HA2 0.447 4.395 3.960 -0.020 0.000 0.263 108 G HA3 0.447 4.395 3.960 -0.020 0.000 0.263 108 G C 0.351 175.330 174.900 0.132 0.000 1.060 108 G CA 0.199 45.430 45.100 0.219 0.000 0.793 108 G HN 0.647 nan 8.290 nan 0.000 0.532 109 G N -0.376 108.479 108.800 0.092 0.000 2.356 109 G HA2 0.144 4.092 3.960 -0.020 0.000 0.300 109 G HA3 0.144 4.092 3.960 -0.020 0.000 0.300 109 G C 0.049 174.979 174.900 0.049 0.000 1.331 109 G CA -0.578 44.563 45.100 0.068 0.000 0.905 109 G HN 0.005 nan 8.290 nan 0.000 0.587 110 K N -0.147 120.278 120.400 0.042 0.000 2.314 110 K HA 0.410 4.718 4.320 -0.020 0.000 0.198 110 K C 1.474 178.086 176.600 0.019 0.000 1.045 110 K CA 0.705 57.014 56.287 0.037 0.000 0.988 110 K CB 0.380 32.901 32.500 0.036 0.000 0.783 110 K HN 0.749 nan 8.250 nan 0.000 0.484 111 A N 1.629 124.453 122.820 0.006 0.000 2.425 111 A HA -0.034 4.274 4.320 -0.020 0.000 0.242 111 A C 1.114 178.682 177.584 -0.026 0.000 1.077 111 A CA -0.062 51.972 52.037 -0.005 0.000 0.781 111 A CB 0.495 19.492 19.000 -0.004 0.000 1.020 111 A HN 0.196 nan 8.150 nan 0.000 0.494 112 E N 0.383 120.569 120.200 -0.024 0.000 2.118 112 E HA -0.173 4.165 4.350 -0.020 0.000 0.195 112 E C 1.735 178.293 176.600 -0.071 0.000 0.992 112 E CA 2.467 58.846 56.400 -0.036 0.000 0.804 112 E CB -0.275 29.410 29.700 -0.024 0.000 0.741 112 E HN 0.792 nan 8.360 nan 0.000 0.458 113 T N -2.354 112.162 114.554 -0.063 0.000 3.129 113 T HA 0.119 4.457 4.350 -0.020 0.000 0.251 113 T C 0.903 175.537 174.700 -0.111 0.000 1.117 113 T CA 0.267 62.323 62.100 -0.073 0.000 1.034 113 T CB -0.031 68.817 68.868 -0.033 0.000 0.968 113 T HN 0.140 nan 8.240 nan 0.000 0.526 114 E N 1.326 121.426 120.200 -0.167 0.000 2.419 114 E HA 0.152 4.490 4.350 -0.020 0.000 0.190 114 E C 0.561 176.718 176.600 -0.739 0.000 1.040 114 E CA -0.325 55.891 56.400 -0.307 0.000 0.900 114 E CB 0.259 29.898 29.700 -0.102 0.000 1.054 114 E HN 0.655 nan 8.360 nan 0.000 0.462 115 R N -1.143 118.964 120.500 -0.655 0.000 2.771 115 R HA 0.730 5.059 4.340 -0.020 0.000 0.274 115 R C -0.027 175.821 176.300 -0.753 0.000 0.987 115 R CA -0.428 55.245 56.100 -0.711 0.000 0.908 115 R CB 1.576 31.703 30.300 -0.288 0.000 1.213 115 R HN 0.027 nan 8.270 nan 0.000 0.468 116 G N 0.673 108.741 108.800 -1.220 0.000 2.483 116 G HA2 -0.095 3.854 3.960 -0.020 0.000 0.521 116 G HA3 -0.095 3.854 3.960 -0.020 0.000 0.521 116 G C -0.528 173.983 174.900 -0.649 0.000 1.278 116 G CA -0.408 43.939 45.100 -1.255 0.000 0.965 116 G HN 0.500 nan 8.290 nan 0.000 0.504 117 L N 1.482 122.489 121.223 -0.359 0.000 3.062 117 L HA 0.343 4.671 4.340 -0.020 0.000 0.255 117 L C 1.573 178.390 176.870 -0.089 0.000 1.274 117 L CA 0.275 55.045 54.840 -0.118 0.000 1.047 117 L CB 0.052 42.136 42.059 0.041 0.000 1.402 117 L HN 0.778 nan 8.230 nan 0.000 0.550 118 S N -0.893 114.746 115.700 -0.102 0.000 2.589 118 S HA 0.078 4.536 4.470 -0.020 0.000 0.265 118 S C 1.270 175.822 174.600 -0.081 0.000 1.342 118 S CA -0.383 57.769 58.200 -0.080 0.000 1.005 118 S CB 1.413 64.570 63.200 -0.072 0.000 0.909 118 S HN 0.444 nan 8.310 nan 0.000 0.555 119 R N 1.300 121.745 120.500 -0.092 0.000 2.083 119 R HA -0.170 4.158 4.340 -0.020 0.000 0.237 119 R C 2.343 178.586 176.300 -0.095 0.000 1.137 119 R CA 1.925 57.959 56.100 -0.110 0.000 0.951 119 R CB -0.484 29.738 30.300 -0.130 0.000 0.851 119 R HN 0.868 nan 8.270 nan 0.000 0.434 120 K N -0.746 119.612 120.400 -0.071 0.000 2.020 120 K HA -0.281 4.027 4.320 -0.020 0.000 0.212 120 K C 2.139 178.722 176.600 -0.029 0.000 1.050 120 K CA 2.222 58.481 56.287 -0.045 0.000 0.929 120 K CB -0.339 32.144 32.500 -0.027 0.000 0.714 120 K HN 0.309 nan 8.250 nan 0.000 0.443 121 H N 0.193 119.203 119.070 -0.100 0.000 2.428 121 H HA 0.060 4.604 4.556 -0.020 0.000 0.296 121 H C 1.829 177.104 175.328 -0.088 0.000 1.062 121 H CA 1.599 57.584 56.048 -0.104 0.000 1.350 121 H CB 0.001 29.668 29.762 -0.159 0.000 1.403 121 H HN 0.216 nan 8.280 nan 0.000 0.533 122 I N -0.283 120.129 120.570 -0.263 0.000 2.179 122 I HA -0.253 3.905 4.170 -0.020 0.000 0.242 122 I C 2.086 178.078 176.117 -0.207 0.000 1.088 122 I CA 1.280 62.429 61.300 -0.253 0.000 1.357 122 I CB -0.172 37.733 38.000 -0.158 0.000 1.051 122 I HN 0.267 nan 8.210 nan 0.000 0.409 123 I N 0.334 120.822 120.570 -0.136 0.000 2.202 123 I HA -0.260 3.898 4.170 -0.020 0.000 0.242 123 I C 2.453 178.516 176.117 -0.090 0.000 1.091 123 I CA 1.482 62.740 61.300 -0.071 0.000 1.368 123 I CB -0.399 37.587 38.000 -0.024 0.000 1.058 123 I HN 0.221 nan 8.210 nan 0.000 0.410 124 E N 0.788 120.921 120.200 -0.112 0.000 2.077 124 E HA -0.162 4.177 4.350 -0.020 0.000 0.193 124 E C 2.296 178.821 176.600 -0.124 0.000 0.989 124 E CA 1.240 57.592 56.400 -0.080 0.000 0.800 124 E CB -0.332 29.357 29.700 -0.019 0.000 0.746 124 E HN 0.589 nan 8.360 nan 0.000 0.452 125 G N 1.437 110.037 108.800 -0.334 0.000 2.421 125 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.216 125 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.216 125 G C 1.549 176.363 174.900 -0.143 0.000 1.171 125 G CA 0.523 45.424 45.100 -0.332 0.000 0.775 125 G HN 0.135 nan 8.290 nan 0.000 0.543 126 L N 0.807 121.945 121.223 -0.141 0.000 2.056 126 L HA 0.102 4.430 4.340 -0.020 0.000 0.207 126 L C 2.627 179.483 176.870 -0.024 0.000 1.078 126 L CA 2.312 57.118 54.840 -0.056 0.000 0.749 126 L CB -0.621 41.409 42.059 -0.048 0.000 0.901 126 L HN 0.200 nan 8.230 nan 0.000 0.433 127 K N 0.142 120.525 120.400 -0.029 0.000 2.032 127 K HA -0.126 4.182 4.320 -0.020 0.000 0.209 127 K C 1.988 178.591 176.600 0.005 0.000 1.048 127 K CA 1.912 58.196 56.287 -0.006 0.000 0.927 127 K CB -0.716 31.780 32.500 -0.006 0.000 0.712 127 K HN 0.412 nan 8.250 nan 0.000 0.441 128 A N -0.267 122.556 122.820 0.005 0.000 1.930 128 A HA -0.093 4.215 4.320 -0.020 0.000 0.217 128 A C 2.292 179.896 177.584 0.032 0.000 1.175 128 A CA 1.990 54.041 52.037 0.024 0.000 0.627 128 A CB -0.789 18.234 19.000 0.038 0.000 0.815 128 A HN 0.368 nan 8.150 nan 0.000 0.443 129 S N -0.137 115.580 115.700 0.028 0.000 2.368 129 S HA -0.101 4.358 4.470 -0.020 0.000 0.225 129 S C 1.813 176.435 174.600 0.037 0.000 1.030 129 S CA 1.447 59.671 58.200 0.040 0.000 0.999 129 S CB -0.425 62.797 63.200 0.038 0.000 0.844 129 S HN 0.520 nan 8.310 nan 0.000 0.459 130 L N 1.059 122.298 121.223 0.027 0.000 2.093 130 L HA -0.119 4.210 4.340 -0.020 0.000 0.208 130 L C 2.513 179.392 176.870 0.016 0.000 1.085 130 L CA 1.211 56.064 54.840 0.021 0.000 0.755 130 L CB -0.526 41.545 42.059 0.021 0.000 0.904 130 L HN 0.342 nan 8.230 nan 0.000 0.435 131 E N -0.143 120.069 120.200 0.020 0.000 2.077 131 E HA -0.209 4.129 4.350 -0.020 0.000 0.193 131 E C 2.358 178.972 176.600 0.023 0.000 0.989 131 E CA 1.004 57.416 56.400 0.018 0.000 0.800 131 E CB -0.018 29.694 29.700 0.020 0.000 0.746 131 E HN 0.387 nan 8.360 nan 0.000 0.452 132 R N 0.380 120.900 120.500 0.034 0.000 2.075 132 R HA -0.074 4.254 4.340 -0.020 0.000 0.232 132 R C 2.388 178.712 176.300 0.041 0.000 1.126 132 R CA 0.911 57.036 56.100 0.043 0.000 0.963 132 R CB -0.280 30.055 30.300 0.060 0.000 0.858 132 R HN 0.173 nan 8.270 nan 0.000 0.435 133 L N 0.874 122.120 121.223 0.038 0.000 2.362 133 L HA -0.101 4.227 4.340 -0.020 0.000 0.219 133 L C 0.457 177.331 176.870 0.007 0.000 1.134 133 L CA 0.678 55.538 54.840 0.032 0.000 0.807 133 L CB -0.289 41.789 42.059 0.031 0.000 0.927 133 L HN 0.284 nan 8.230 nan 0.000 0.447 134 Q N -0.014 119.787 119.800 0.002 0.000 2.468 134 Q HA -0.195 4.133 4.340 -0.020 0.000 0.289 134 Q C -0.640 175.340 176.000 -0.032 0.000 1.299 134 Q CA 0.445 56.241 55.803 -0.012 0.000 0.838 134 Q CB -1.814 26.915 28.738 -0.016 0.000 1.195 134 Q HN 0.460 nan 8.270 nan 0.000 0.456 135 L N -0.816 120.382 121.223 -0.042 0.000 2.341 135 L HA 0.296 4.624 4.340 -0.020 0.000 0.267 135 L C 1.396 178.217 176.870 -0.081 0.000 1.009 135 L CA -0.733 54.048 54.840 -0.098 0.000 0.819 135 L CB 1.348 43.329 42.059 -0.130 0.000 1.323 135 L HN 0.084 nan 8.230 nan 0.000 0.425 136 E N 0.877 121.006 120.200 -0.118 0.000 2.285 136 E HA -0.037 4.301 4.350 -0.020 0.000 0.194 136 E C -1.089 175.582 176.600 0.118 0.000 0.997 136 E CA 0.867 57.278 56.400 0.019 0.000 0.845 136 E CB 0.347 30.127 29.700 0.132 0.000 0.782 136 E HN 0.495 nan 8.360 nan 0.000 0.491 137 Y N -2.483 117.832 120.300 0.024 0.000 2.624 137 Y HA 0.446 4.985 4.550 -0.018 0.000 0.334 137 Y C -0.680 175.250 175.900 0.050 0.000 1.155 137 Y CA -1.860 56.254 58.100 0.023 0.000 1.046 137 Y CB 0.643 39.108 38.460 0.007 0.000 1.316 137 Y HN -0.247 nan 8.280 nan 0.000 0.457 138 V N -1.321 118.726 119.914 0.221 0.000 2.834 138 V HA 0.466 4.574 4.120 -0.020 0.000 0.313 138 V C 0.116 176.404 176.094 0.324 0.000 1.060 138 V CA -0.437 61.984 62.300 0.202 0.000 0.989 138 V CB 1.899 33.816 31.823 0.157 0.000 1.041 138 V HN 0.991 nan 8.190 nan 0.000 0.459 139 D N 0.776 121.356 120.400 0.301 0.000 2.137 139 D HA 0.054 4.682 4.640 -0.020 0.000 0.202 139 D C 0.278 176.756 176.300 0.297 0.000 0.970 139 D CA 1.562 55.759 54.000 0.329 0.000 0.837 139 D CB 0.658 41.646 40.800 0.313 0.000 0.981 139 D HN 0.443 nan 8.370 nan 0.000 0.475 140 V N 1.525 121.566 119.914 0.212 0.000 2.569 140 V HA 0.229 4.338 4.120 -0.020 0.000 0.301 140 V C -0.330 175.789 176.094 0.041 0.000 1.044 140 V CA -0.862 61.484 62.300 0.077 0.000 0.874 140 V CB 2.720 34.500 31.823 -0.072 0.000 1.002 140 V HN -0.184 nan 8.190 nan 0.000 0.424 141 V N 6.017 125.931 119.914 0.001 0.000 2.427 141 V HA 0.658 4.766 4.120 -0.020 0.000 0.286 141 V C -0.988 175.080 176.094 -0.043 0.000 1.034 141 V CA -0.144 62.189 62.300 0.055 0.000 0.893 141 V CB 1.218 33.083 31.823 0.071 0.000 0.982 141 V HN 0.641 nan 8.190 nan 0.000 0.452 142 F N 4.763 124.787 119.950 0.125 0.000 2.450 142 F HA 0.719 5.236 4.527 -0.018 0.000 0.332 142 F C 0.756 176.632 175.800 0.127 0.000 1.093 142 F CA -0.442 57.626 58.000 0.114 0.000 1.003 142 F CB 1.731 40.759 39.000 0.047 0.000 1.151 142 F HN 0.628 nan 8.300 nan 0.000 0.474 143 A N 2.610 125.637 122.820 0.345 0.000 2.444 143 A HA 0.116 4.425 4.320 -0.020 0.000 0.273 143 A C 0.999 178.791 177.584 0.347 0.000 1.136 143 A CA -0.189 52.070 52.037 0.370 0.000 0.799 143 A CB -0.369 18.947 19.000 0.526 0.000 1.081 143 A HN 1.034 nan 8.150 nan 0.000 0.509 144 N N 1.577 120.429 118.700 0.253 0.000 2.396 144 N HA -0.062 4.667 4.740 -0.020 0.000 0.180 144 N C 0.570 176.105 175.510 0.042 0.000 1.028 144 N CA 0.919 54.028 53.050 0.099 0.000 0.893 144 N CB 0.043 38.545 38.487 0.025 0.000 0.967 144 N HN 0.854 nan 8.380 nan 0.000 0.440 145 R N -1.259 119.264 120.500 0.039 0.000 2.747 145 R HA 0.460 4.789 4.340 -0.020 0.000 0.272 145 R C -3.108 173.316 176.300 0.207 0.000 1.032 145 R CA -1.651 54.465 56.100 0.026 0.000 0.896 145 R CB 0.595 30.650 30.300 -0.409 0.000 1.253 145 R HN -0.219 nan 8.270 nan 0.000 0.461 146 P HA 0.148 nan 4.420 nan 0.000 0.276 146 P C -1.137 176.126 177.300 -0.061 0.000 1.244 146 P CA -0.044 62.823 63.100 -0.387 0.000 0.801 146 P CB 0.530 31.829 31.700 -0.669 0.000 1.006 147 D N 1.277 121.655 120.400 -0.037 0.000 2.420 147 D HA 0.204 4.832 4.640 -0.020 0.000 0.255 147 D C -1.616 174.667 176.300 -0.029 0.000 1.185 147 D CA -2.292 51.767 54.000 0.099 0.000 0.904 147 D CB 0.793 41.664 40.800 0.120 0.000 1.102 147 D HN 0.104 nan 8.370 nan 0.000 0.534 148 P HA -0.032 nan 4.420 nan 0.000 0.230 148 P C 0.473 177.758 177.300 -0.026 0.000 1.158 148 P CA 0.388 63.462 63.100 -0.043 0.000 0.769 148 P CB 0.554 32.236 31.700 -0.030 0.000 0.807 149 N N -0.501 118.191 118.700 -0.014 0.000 2.398 149 N HA 0.034 4.762 4.740 -0.020 0.000 0.188 149 N C 0.029 175.516 175.510 -0.038 0.000 1.122 149 N CA 0.604 53.640 53.050 -0.023 0.000 0.866 149 N CB 0.189 38.663 38.487 -0.021 0.000 0.970 149 N HN 0.138 nan 8.380 nan 0.000 0.462 150 T N 2.084 116.613 114.554 -0.042 0.000 2.848 150 T HA 0.387 4.725 4.350 -0.020 0.000 0.285 150 T C -2.652 172.026 174.700 -0.038 0.000 0.995 150 T CA -1.334 60.739 62.100 -0.046 0.000 0.970 150 T CB 2.647 71.483 68.868 -0.054 0.000 0.976 150 T HN -0.104 nan 8.240 nan 0.000 0.441 151 P HA 0.174 nan 4.420 nan 0.000 0.268 151 P C 0.865 178.161 177.300 -0.005 0.000 1.205 151 P CA -0.512 62.575 63.100 -0.022 0.000 0.771 151 P CB 0.513 32.196 31.700 -0.028 0.000 0.858 152 M N 2.505 122.117 119.600 0.021 0.000 2.149 152 M HA -0.190 4.278 4.480 -0.020 0.000 0.261 152 M C 1.810 178.158 176.300 0.080 0.000 1.064 152 M CA 1.795 57.141 55.300 0.077 0.000 1.102 152 M CB -0.921 31.749 32.600 0.117 0.000 1.369 152 M HN 0.531 nan 8.290 nan 0.000 0.408 153 E N -0.409 119.818 120.200 0.045 0.000 2.085 153 E HA -0.294 4.045 4.350 -0.020 0.000 0.194 153 E C 1.957 178.519 176.600 -0.063 0.000 0.994 153 E CA 1.709 58.107 56.400 -0.003 0.000 0.801 153 E CB -0.284 29.362 29.700 -0.090 0.000 0.743 153 E HN 0.767 nan 8.360 nan 0.000 0.453 154 E N -0.493 119.665 120.200 -0.070 0.000 2.077 154 E HA -0.167 4.171 4.350 -0.020 0.000 0.193 154 E C 1.899 178.443 176.600 -0.094 0.000 0.989 154 E CA 1.766 58.110 56.400 -0.093 0.000 0.800 154 E CB -0.014 29.636 29.700 -0.084 0.000 0.746 154 E HN 0.190 nan 8.360 nan 0.000 0.452 155 T N 0.307 114.827 114.554 -0.058 0.000 2.708 155 T HA -0.112 4.226 4.350 -0.020 0.000 0.266 155 T C 1.882 176.458 174.700 -0.207 0.000 1.037 155 T CA 1.350 63.402 62.100 -0.080 0.000 1.146 155 T CB -0.118 68.782 68.868 0.052 0.000 0.865 155 T HN 0.039 nan 8.240 nan 0.000 0.435 156 V N 1.249 121.092 119.914 -0.117 0.000 2.453 156 V HA -0.098 4.010 4.120 -0.020 0.000 0.247 156 V C 2.582 178.563 176.094 -0.188 0.000 1.048 156 V CA 1.424 63.616 62.300 -0.180 0.000 1.049 156 V CB -0.544 31.344 31.823 0.107 0.000 0.672 156 V HN 0.360 nan 8.190 nan 0.000 0.457 157 R N 0.133 120.561 120.500 -0.121 0.000 2.096 157 R HA -0.120 4.208 4.340 -0.020 0.000 0.235 157 R C 2.432 178.659 176.300 -0.122 0.000 1.127 157 R CA 1.483 57.519 56.100 -0.107 0.000 0.968 157 R CB -0.516 29.713 30.300 -0.119 0.000 0.861 157 R HN 0.539 nan 8.270 nan 0.000 0.440 158 A N 0.888 123.610 122.820 -0.165 0.000 1.898 158 A HA -0.137 4.171 4.320 -0.020 0.000 0.216 158 A C 2.135 179.607 177.584 -0.186 0.000 1.181 158 A CA 1.123 53.072 52.037 -0.147 0.000 0.620 158 A CB -0.253 18.652 19.000 -0.159 0.000 0.819 158 A HN 0.095 nan 8.150 nan 0.000 0.442 159 M N -0.231 119.127 119.600 -0.403 0.000 2.086 159 M HA -0.111 4.357 4.480 -0.020 0.000 0.261 159 M C 2.210 178.284 176.300 -0.377 0.000 1.067 159 M CA 2.089 57.032 55.300 -0.596 0.000 1.116 159 M CB -2.028 29.652 32.600 -1.533 0.000 1.348 159 M HN 0.448 nan 8.290 nan 0.000 0.407 160 T N -0.910 113.476 114.554 -0.280 0.000 2.699 160 T HA -0.220 4.118 4.350 -0.020 0.000 0.268 160 T C 1.724 176.388 174.700 -0.060 0.000 1.036 160 T CA 2.033 64.075 62.100 -0.097 0.000 1.147 160 T CB -0.556 68.292 68.868 -0.034 0.000 0.862 160 T HN 0.485 nan 8.240 nan 0.000 0.446 161 H N 1.357 120.348 119.070 -0.131 0.000 2.321 161 H HA -0.051 4.492 4.556 -0.022 0.000 0.300 161 H C 2.217 177.488 175.328 -0.095 0.000 1.087 161 H CA 1.967 57.954 56.048 -0.102 0.000 1.319 161 H CB -0.483 29.216 29.762 -0.104 0.000 1.379 161 H HN 0.229 nan 8.280 nan 0.000 0.501 162 V N -0.989 118.838 119.914 -0.145 0.000 2.626 162 V HA -0.138 3.970 4.120 -0.020 0.000 0.252 162 V C 2.340 178.338 176.094 -0.161 0.000 1.067 162 V CA 1.836 64.033 62.300 -0.171 0.000 1.081 162 V CB -0.787 30.989 31.823 -0.078 0.000 0.686 162 V HN 0.457 nan 8.190 nan 0.000 0.468 163 I N 1.082 121.571 120.570 -0.135 0.000 2.202 163 I HA -0.141 4.017 4.170 -0.020 0.000 0.242 163 I C 2.534 178.559 176.117 -0.152 0.000 1.091 163 I CA 1.813 63.042 61.300 -0.118 0.000 1.368 163 I CB -0.581 37.377 38.000 -0.069 0.000 1.058 163 I HN 0.325 nan 8.210 nan 0.000 0.410 164 N N 0.498 119.101 118.700 -0.161 0.000 2.289 164 N HA -0.157 4.571 4.740 -0.020 0.000 0.184 164 N C 1.647 177.040 175.510 -0.196 0.000 1.016 164 N CA 0.932 53.887 53.050 -0.158 0.000 0.872 164 N CB -0.212 38.203 38.487 -0.121 0.000 0.973 164 N HN 0.372 nan 8.380 nan 0.000 0.433 165 Q N -0.407 119.224 119.800 -0.282 0.000 2.444 165 Q HA 0.147 4.476 4.340 -0.020 0.000 0.206 165 Q C 0.726 176.635 176.000 -0.153 0.000 0.948 165 Q CA 0.365 56.019 55.803 -0.248 0.000 0.946 165 Q CB 0.115 28.640 28.738 -0.355 0.000 1.027 165 Q HN 0.435 nan 8.270 nan 0.000 0.513 166 G N 0.953 109.666 108.800 -0.145 0.000 2.137 166 G HA2 -0.299 3.650 3.960 -0.020 0.000 0.237 166 G HA3 -0.299 3.650 3.960 -0.020 0.000 0.237 166 G C 0.680 175.557 174.900 -0.038 0.000 1.002 166 G CA 0.649 45.676 45.100 -0.121 0.000 0.702 166 G HN 0.355 nan 8.290 nan 0.000 0.515 167 M N -0.323 119.260 119.600 -0.027 0.000 2.510 167 M HA 0.494 4.962 4.480 -0.020 0.000 0.256 167 M C 1.130 177.487 176.300 0.095 0.000 1.132 167 M CA 1.412 56.741 55.300 0.049 0.000 1.105 167 M CB 0.537 33.137 32.600 0.000 0.000 1.375 167 M HN 0.749 nan 8.290 nan 0.000 0.477 168 A N -0.538 122.301 122.820 0.032 0.000 2.587 168 A HA 0.644 4.952 4.320 -0.020 0.000 0.293 168 A C 0.119 177.668 177.584 -0.058 0.000 1.087 168 A CA -0.705 51.366 52.037 0.056 0.000 0.692 168 A CB 1.258 20.289 19.000 0.051 0.000 1.291 168 A HN 0.060 nan 8.150 nan 0.000 0.407 169 M N -0.491 119.067 119.600 -0.070 0.000 2.447 169 M HA 0.226 4.694 4.480 -0.020 0.000 0.266 169 M C -0.518 175.453 176.300 -0.549 0.000 1.120 169 M CA 1.487 56.570 55.300 -0.363 0.000 1.166 169 M CB -0.669 31.704 32.600 -0.378 0.000 1.349 169 M HN 0.697 nan 8.290 nan 0.000 0.463 170 Y N -1.155 119.159 120.300 0.023 0.000 2.655 170 Y HA 0.474 5.012 4.550 -0.021 0.000 0.336 170 Y C -0.727 175.208 175.900 0.057 0.000 1.154 170 Y CA -1.658 56.455 58.100 0.021 0.000 1.055 170 Y CB 1.139 39.568 38.460 -0.051 0.000 1.295 170 Y HN 0.220 nan 8.280 nan 0.000 0.465 171 W N 0.174 121.453 121.300 -0.035 0.000 3.029 171 W HA 0.897 5.542 4.660 -0.026 0.000 0.339 171 W C -1.264 175.040 176.519 -0.359 0.000 1.198 171 W CA -1.348 55.861 57.345 -0.225 0.000 1.148 171 W CB 1.497 30.866 29.460 -0.152 0.000 1.451 171 W HN 0.804 nan 8.180 nan 0.000 0.564 172 G N 0.645 109.132 108.800 -0.522 0.000 2.708 172 G HA2 0.638 4.586 3.960 -0.020 0.000 0.289 172 G HA3 0.638 4.586 3.960 -0.020 0.000 0.289 172 G C -1.308 173.405 174.900 -0.311 0.000 1.416 172 G CA -0.615 44.052 45.100 -0.722 0.000 0.829 172 G HN 0.718 nan 8.290 nan 0.000 0.480 173 T N -2.501 111.886 114.554 -0.279 0.000 2.942 173 T HA 0.769 5.107 4.350 -0.020 0.000 0.289 173 T C -0.458 174.214 174.700 -0.048 0.000 1.044 173 T CA -0.812 60.980 62.100 -0.513 0.000 1.023 173 T CB 1.911 70.020 68.868 -1.265 0.000 1.123 173 T HN 1.074 nan 8.240 nan 0.000 0.512 174 S N 0.183 115.856 115.700 -0.046 0.000 2.619 174 S HA 0.470 4.929 4.470 -0.020 0.000 0.280 174 S C -0.156 174.654 174.600 0.350 0.000 1.150 174 S CA -0.788 57.508 58.200 0.160 0.000 0.978 174 S CB 0.460 63.707 63.200 0.078 0.000 1.041 174 S HN 0.914 nan 8.310 nan 0.000 0.485 175 R N 0.897 121.619 120.500 0.370 0.000 3.770 175 R HA -0.159 4.170 4.340 -0.020 0.000 0.305 175 R C -1.252 175.307 176.300 0.433 0.000 1.184 175 R CA 1.059 57.381 56.100 0.370 0.000 0.823 175 R CB -1.881 28.609 30.300 0.317 0.000 1.285 175 R HN 0.508 nan 8.270 nan 0.000 0.499 176 W N 1.425 122.790 121.300 0.108 0.000 2.381 176 W HA 0.346 4.992 4.660 -0.023 0.000 0.329 176 W C 1.076 177.634 176.519 0.065 0.000 1.157 176 W CA -0.689 56.709 57.345 0.088 0.000 1.240 176 W CB 0.660 30.184 29.460 0.105 0.000 1.199 176 W HN 0.097 nan 8.180 nan 0.000 0.579 177 S N 0.416 116.262 115.700 0.244 0.000 2.579 177 S HA 0.048 4.506 4.470 -0.020 0.000 0.275 177 S C 1.242 175.949 174.600 0.178 0.000 1.345 177 S CA 0.060 58.353 58.200 0.155 0.000 1.031 177 S CB 0.983 64.232 63.200 0.083 0.000 0.892 177 S HN 0.498 nan 8.310 nan 0.000 0.529 178 S N 2.400 118.168 115.700 0.114 0.000 2.399 178 S HA -0.187 4.271 4.470 -0.020 0.000 0.231 178 S C 1.764 176.426 174.600 0.102 0.000 1.022 178 S CA 1.066 59.323 58.200 0.096 0.000 0.983 178 S CB -0.655 62.575 63.200 0.051 0.000 0.803 178 S HN 0.747 nan 8.310 nan 0.000 0.480 179 M N 1.719 121.373 119.600 0.090 0.000 2.132 179 M HA -0.083 4.385 4.480 -0.020 0.000 0.263 179 M C 1.872 178.243 176.300 0.118 0.000 1.065 179 M CA 1.775 57.124 55.300 0.082 0.000 1.122 179 M CB -0.697 31.935 32.600 0.054 0.000 1.365 179 M HN 0.393 nan 8.290 nan 0.000 0.411 180 E N 0.222 120.506 120.200 0.140 0.000 2.106 180 E HA -0.146 4.192 4.350 -0.020 0.000 0.192 180 E C 1.940 178.807 176.600 0.445 0.000 0.984 180 E CA 1.463 57.968 56.400 0.176 0.000 0.806 180 E CB -0.168 29.537 29.700 0.008 0.000 0.750 180 E HN 0.565 nan 8.360 nan 0.000 0.458 181 I N 0.315 121.156 120.570 0.452 0.000 2.252 181 I HA -0.253 3.905 4.170 -0.020 0.000 0.245 181 I C 2.412 178.676 176.117 0.245 0.000 1.102 181 I CA 0.784 62.297 61.300 0.355 0.000 1.385 181 I CB -0.110 37.990 38.000 0.167 0.000 1.064 181 I HN 0.173 nan 8.210 nan 0.000 0.414 182 M N 0.754 120.463 119.600 0.180 0.000 2.229 182 M HA -0.190 4.278 4.480 -0.020 0.000 0.264 182 M C 2.096 178.527 176.300 0.219 0.000 1.063 182 M CA 1.683 57.078 55.300 0.158 0.000 1.114 182 M CB -0.533 32.120 32.600 0.087 0.000 1.387 182 M HN 0.161 nan 8.290 nan 0.000 0.420 183 E N -0.559 119.769 120.200 0.213 0.000 2.077 183 E HA -0.187 4.151 4.350 -0.020 0.000 0.193 183 E C 1.869 178.628 176.600 0.266 0.000 0.989 183 E CA 1.241 57.765 56.400 0.205 0.000 0.800 183 E CB -0.133 29.663 29.700 0.161 0.000 0.746 183 E HN 0.597 nan 8.360 nan 0.000 0.452 184 A N 0.424 123.468 122.820 0.374 0.000 1.908 184 A HA -0.234 4.074 4.320 -0.020 0.000 0.218 184 A C 2.041 179.815 177.584 0.318 0.000 1.181 184 A CA 1.629 53.927 52.037 0.435 0.000 0.627 184 A CB -0.984 18.358 19.000 0.570 0.000 0.818 184 A HN 0.570 nan 8.150 nan 0.000 0.445 185 Y N 0.488 120.876 120.300 0.147 0.000 2.181 185 Y HA -0.171 4.373 4.550 -0.010 0.000 0.288 185 Y C 2.977 178.922 175.900 0.075 0.000 1.146 185 Y CA 1.801 59.947 58.100 0.077 0.000 1.164 185 Y CB -0.410 38.059 38.460 0.016 0.000 0.982 185 Y HN 0.334 nan 8.280 nan 0.000 0.515 186 S N -0.990 114.813 115.700 0.171 0.000 2.359 186 S HA -0.185 4.273 4.470 -0.020 0.000 0.224 186 S C 2.079 176.675 174.600 -0.007 0.000 1.035 186 S CA 1.636 59.875 58.200 0.066 0.000 1.018 186 S CB -0.852 62.410 63.200 0.103 0.000 0.876 186 S HN 0.302 nan 8.310 nan 0.000 0.448 187 V N 2.080 122.052 119.914 0.095 0.000 2.343 187 V HA -0.122 3.986 4.120 -0.020 0.000 0.247 187 V C 2.857 179.038 176.094 0.145 0.000 1.051 187 V CA 1.747 64.155 62.300 0.179 0.000 1.036 187 V CB -1.340 30.643 31.823 0.267 0.000 0.654 187 V HN 0.619 nan 8.190 nan 0.000 0.451 188 A N -0.088 122.775 122.820 0.071 0.000 1.908 188 A HA -0.212 4.096 4.320 -0.020 0.000 0.218 188 A C 2.315 179.834 177.584 -0.108 0.000 1.181 188 A CA 1.597 53.642 52.037 0.014 0.000 0.627 188 A CB -0.422 18.567 19.000 -0.017 0.000 0.818 188 A HN 0.412 nan 8.150 nan 0.000 0.445 189 R N -0.577 119.768 120.500 -0.258 0.000 2.115 189 R HA -0.081 4.247 4.340 -0.020 0.000 0.226 189 R C 2.248 178.421 176.300 -0.212 0.000 1.100 189 R CA 1.458 57.402 56.100 -0.259 0.000 0.980 189 R CB -0.840 29.261 30.300 -0.333 0.000 0.875 189 R HN 0.856 nan 8.270 nan 0.000 0.445 190 Q N -0.445 119.186 119.800 -0.282 0.000 2.119 190 Q HA -0.050 4.278 4.340 -0.020 0.000 0.201 190 Q C 0.528 176.149 176.000 -0.631 0.000 0.972 190 Q CA 1.320 56.811 55.803 -0.519 0.000 0.847 190 Q CB 0.168 28.434 28.738 -0.788 0.000 0.903 190 Q HN 0.292 nan 8.270 nan 0.000 0.433 191 F N -0.204 119.728 119.950 -0.031 0.000 2.654 191 F HA 0.285 4.806 4.527 -0.011 0.000 0.303 191 F C 0.190 175.974 175.800 -0.026 0.000 1.099 191 F CA -0.524 57.462 58.000 -0.023 0.000 1.270 191 F CB 0.498 39.489 39.000 -0.016 0.000 1.024 191 F HN 0.007 nan 8.300 nan 0.000 0.548 192 N N 1.951 120.682 118.700 0.052 0.000 2.738 192 N HA -0.193 4.535 4.740 -0.020 0.000 0.249 192 N C -0.773 174.766 175.510 0.047 0.000 1.047 192 N CA 0.446 53.510 53.050 0.024 0.000 0.707 192 N CB -1.210 37.291 38.487 0.022 0.000 0.937 192 N HN 0.319 nan 8.380 nan 0.000 0.545 193 L N -1.021 120.241 121.223 0.064 0.000 2.492 193 L HA 0.518 4.846 4.340 -0.020 0.000 0.263 193 L C 0.965 177.880 176.870 0.075 0.000 1.062 193 L CA -0.903 53.981 54.840 0.074 0.000 0.817 193 L CB 0.789 42.911 42.059 0.106 0.000 1.441 193 L HN -0.021 nan 8.230 nan 0.000 0.493 194 T N 1.462 116.092 114.554 0.127 0.000 2.743 194 T HA 0.319 4.658 4.350 -0.020 0.000 0.293 194 T C -2.416 172.487 174.700 0.338 0.000 0.945 194 T CA -1.032 61.179 62.100 0.186 0.000 1.030 194 T CB 1.006 70.000 68.868 0.209 0.000 0.912 194 T HN 0.242 nan 8.240 nan 0.000 0.483 195 P HA 0.279 nan 4.420 nan 0.000 0.274 195 P C -2.504 174.684 177.300 -0.186 0.000 1.237 195 P CA -1.781 61.387 63.100 0.112 0.000 0.793 195 P CB -0.312 31.434 31.700 0.076 0.000 0.977 196 P HA 0.147 nan 4.420 nan 0.000 0.274 196 P C 0.366 177.311 177.300 -0.592 0.000 1.231 196 P CA -0.030 62.246 63.100 -1.373 0.000 0.790 196 P CB 0.719 31.381 31.700 -1.730 0.000 0.951 197 I N -0.709 119.566 120.570 -0.492 0.000 4.070 197 I HA 0.251 4.409 4.170 -0.020 0.000 0.328 197 I C 0.426 176.412 176.117 -0.217 0.000 1.298 197 I CA -0.193 60.943 61.300 -0.272 0.000 1.173 197 I CB 0.031 37.888 38.000 -0.238 0.000 1.051 197 I HN 0.278 nan 8.210 nan 0.000 0.409 198 C N -0.214 118.938 119.300 -0.248 0.000 3.307 198 C HA 0.760 5.208 4.460 -0.020 0.000 0.333 198 C C -0.785 174.191 174.990 -0.024 0.000 1.291 198 C CA -0.716 58.251 59.018 -0.085 0.000 1.273 198 C CB 1.232 28.984 27.740 0.021 0.000 1.580 198 C HN 0.430 nan 8.230 nan 0.000 0.481 199 E N 0.921 121.144 120.200 0.038 0.000 2.171 199 E HA 0.456 4.794 4.350 -0.020 0.000 0.271 199 E C -0.861 175.811 176.600 0.120 0.000 0.916 199 E CA 0.012 56.449 56.400 0.062 0.000 0.774 199 E CB 1.429 31.137 29.700 0.013 0.000 1.128 199 E HN 0.728 nan 8.360 nan 0.000 0.403 200 Q N 2.968 122.845 119.800 0.128 0.000 2.390 200 Q HA 0.596 4.924 4.340 -0.020 0.000 0.249 200 Q C -1.361 174.842 176.000 0.339 0.000 0.996 200 Q CA -0.612 55.259 55.803 0.113 0.000 0.899 200 Q CB 1.093 29.683 28.738 -0.247 0.000 1.216 200 Q HN 0.643 nan 8.270 nan 0.000 0.465 201 A N 3.546 126.442 122.820 0.125 0.000 2.374 201 A HA 0.376 4.684 4.320 -0.020 0.000 0.317 201 A C -0.762 176.306 177.584 -0.860 0.000 1.094 201 A CA -0.712 51.228 52.037 -0.162 0.000 0.765 201 A CB 1.322 20.247 19.000 -0.125 0.000 1.268 201 A HN 0.780 nan 8.150 nan 0.000 0.438 202 E N 0.418 119.786 120.200 -1.387 0.000 2.384 202 E HA 0.287 4.625 4.350 -0.020 0.000 0.266 202 E C -1.712 174.608 176.600 -0.467 0.000 1.012 202 E CA 0.264 55.800 56.400 -1.440 0.000 0.901 202 E CB 0.395 29.261 29.700 -1.390 0.000 0.967 202 E HN 0.524 nan 8.360 nan 0.000 0.435 203 Y N 4.513 124.579 120.300 -0.390 0.000 2.358 203 Y HA 0.296 4.835 4.550 -0.019 0.000 0.324 203 Y C -1.421 174.480 175.900 0.002 0.000 1.123 203 Y CA -0.578 57.398 58.100 -0.208 0.000 1.067 203 Y CB 0.797 39.185 38.460 -0.120 0.000 1.230 203 Y HN 0.776 nan 8.280 nan 0.000 0.429 204 H N 1.986 120.928 119.070 -0.213 0.000 2.902 204 H HA 0.412 4.956 4.556 -0.019 0.000 0.297 204 H C 0.044 175.121 175.328 -0.418 0.000 1.406 204 H CA -0.980 54.896 56.048 -0.287 0.000 1.134 204 H CB 0.659 30.351 29.762 -0.117 0.000 1.833 204 H HN 0.458 nan 8.280 nan 0.000 0.527 205 M N -0.458 118.787 119.600 -0.591 0.000 2.346 205 M HA -0.011 4.457 4.480 -0.020 0.000 0.263 205 M C 0.215 176.051 176.300 -0.774 0.000 1.064 205 M CA 1.933 56.556 55.300 -1.127 0.000 1.083 205 M CB -0.313 31.412 32.600 -1.459 0.000 1.399 205 M HN 0.451 nan 8.290 nan 0.000 0.435 206 F N -1.071 118.923 119.950 0.072 0.000 2.641 206 F HA 0.214 4.729 4.527 -0.020 0.000 0.302 206 F C 0.586 176.344 175.800 -0.069 0.000 1.098 206 F CA -0.427 57.615 58.000 0.070 0.000 1.318 206 F CB 0.385 39.495 39.000 0.184 0.000 1.035 206 F HN 0.038 nan 8.300 nan 0.000 0.551 207 Q N 0.681 120.324 119.800 -0.261 0.000 2.961 207 Q HA 0.336 4.664 4.340 -0.020 0.000 0.223 207 Q C -0.094 175.842 176.000 -0.107 0.000 0.859 207 Q CA -0.062 55.573 55.803 -0.279 0.000 0.771 207 Q CB 0.643 29.013 28.738 -0.614 0.000 1.389 207 Q HN 0.299 nan 8.270 nan 0.000 0.460 208 R N 1.185 121.723 120.500 0.064 0.000 2.435 208 R HA 0.165 4.493 4.340 -0.020 0.000 0.221 208 R C 1.226 177.603 176.300 0.129 0.000 0.885 208 R CA -0.100 56.151 56.100 0.252 0.000 1.018 208 R CB 0.501 30.956 30.300 0.257 0.000 1.259 208 R HN 0.434 nan 8.270 nan 0.000 0.597 209 E N 2.328 122.560 120.200 0.055 0.000 2.051 209 E HA -0.206 4.132 4.350 -0.020 0.000 0.192 209 E C 1.613 178.202 176.600 -0.019 0.000 0.991 209 E CA 1.440 57.852 56.400 0.020 0.000 0.799 209 E CB 0.227 29.939 29.700 0.020 0.000 0.748 209 E HN 0.114 nan 8.360 nan 0.000 0.449 210 K N 0.132 120.512 120.400 -0.034 0.000 2.032 210 K HA -0.113 4.196 4.320 -0.020 0.000 0.209 210 K C 2.179 178.708 176.600 -0.118 0.000 1.048 210 K CA 1.548 57.801 56.287 -0.057 0.000 0.927 210 K CB -0.009 32.459 32.500 -0.053 0.000 0.712 210 K HN -0.004 nan 8.250 nan 0.000 0.441 211 V N 1.323 121.112 119.914 -0.208 0.000 2.548 211 V HA -0.153 3.956 4.120 -0.020 0.000 0.249 211 V C 1.740 177.620 176.094 -0.356 0.000 1.055 211 V CA 1.756 63.818 62.300 -0.397 0.000 1.065 211 V CB -0.280 31.022 31.823 -0.868 0.000 0.681 211 V HN 0.363 nan 8.190 nan 0.000 0.462 212 E N -0.903 119.157 120.200 -0.233 0.000 2.340 212 E HA -0.002 4.336 4.350 -0.020 0.000 0.194 212 E C 1.912 178.451 176.600 -0.101 0.000 0.996 212 E CA 0.599 56.901 56.400 -0.162 0.000 0.869 212 E CB 0.605 30.270 29.700 -0.057 0.000 0.835 212 E HN 0.454 nan 8.360 nan 0.000 0.493 213 V N 0.432 120.302 119.914 -0.073 0.000 2.840 213 V HA -0.075 4.033 4.120 -0.020 0.000 0.234 213 V C 1.926 177.997 176.094 -0.037 0.000 1.159 213 V CA 0.698 62.973 62.300 -0.043 0.000 1.194 213 V CB -0.043 31.768 31.823 -0.020 0.000 0.971 213 V HN 0.056 nan 8.190 nan 0.000 0.494 214 Q N -0.256 119.522 119.800 -0.037 0.000 2.033 214 Q HA -0.079 4.250 4.340 -0.020 0.000 0.196 214 Q C 2.230 178.218 176.000 -0.020 0.000 0.970 214 Q CA 1.196 56.987 55.803 -0.019 0.000 0.828 214 Q CB -0.159 28.573 28.738 -0.010 0.000 0.895 214 Q HN 0.324 nan 8.270 nan 0.000 0.440 215 L N 0.780 121.974 121.223 -0.047 0.000 2.042 215 L HA -0.128 4.200 4.340 -0.020 0.000 0.210 215 L C -0.756 176.115 176.870 0.001 0.000 1.076 215 L CA 1.895 56.712 54.840 -0.038 0.000 0.749 215 L CB -1.633 40.371 42.059 -0.092 0.000 0.893 215 L HN 0.106 nan 8.230 nan 0.000 0.432 216 P HA -0.203 nan 4.420 nan 0.000 0.216 216 P C 1.788 179.147 177.300 0.098 0.000 1.153 216 P CA 1.446 64.555 63.100 0.015 0.000 0.858 216 P CB 0.098 31.770 31.700 -0.048 0.000 0.789 217 E N -0.818 119.416 120.200 0.056 0.000 2.106 217 E HA -0.148 4.191 4.350 -0.020 0.000 0.192 217 E C 1.963 178.599 176.600 0.061 0.000 0.984 217 E CA 0.711 57.156 56.400 0.075 0.000 0.806 217 E CB -1.187 28.535 29.700 0.037 0.000 0.750 217 E HN 0.072 nan 8.360 nan 0.000 0.458 218 L N -0.329 120.912 121.223 0.030 0.000 2.093 218 L HA 0.114 4.442 4.340 -0.020 0.000 0.208 218 L C 2.123 178.972 176.870 -0.035 0.000 1.085 218 L CA 1.928 56.753 54.840 -0.024 0.000 0.755 218 L CB -0.677 41.375 42.059 -0.012 0.000 0.904 218 L HN 0.436 nan 8.230 nan 0.000 0.435 219 F N -0.917 118.994 119.950 -0.065 0.000 2.146 219 F HA -0.233 4.285 4.527 -0.016 0.000 0.298 219 F C 2.667 178.450 175.800 -0.029 0.000 1.096 219 F CA 1.975 59.937 58.000 -0.063 0.000 1.275 219 F CB -0.461 38.504 39.000 -0.058 0.000 1.008 219 F HN 0.304 nan 8.300 nan 0.000 0.480 220 H N 0.232 119.279 119.070 -0.039 0.000 2.389 220 H HA -0.105 4.441 4.556 -0.017 0.000 0.299 220 H C 1.840 177.038 175.328 -0.216 0.000 1.081 220 H CA 1.618 57.602 56.048 -0.107 0.000 1.345 220 H CB 0.144 29.913 29.762 0.011 0.000 1.393 220 H HN 0.312 nan 8.280 nan 0.000 0.520 221 K N 0.283 120.492 120.400 -0.319 0.000 2.098 221 K HA 0.045 4.353 4.320 -0.020 0.000 0.203 221 K C 1.790 178.115 176.600 -0.458 0.000 1.051 221 K CA 1.398 57.444 56.287 -0.401 0.000 0.957 221 K CB 0.427 32.769 32.500 -0.264 0.000 0.738 221 K HN 0.423 nan 8.250 nan 0.000 0.447 222 I N -4.742 115.532 120.570 -0.492 0.000 4.160 222 I HA 0.425 4.584 4.170 -0.020 0.000 0.325 222 I C 0.485 176.319 176.117 -0.471 0.000 1.455 222 I CA -0.194 60.716 61.300 -0.650 0.000 1.142 222 I CB 1.216 38.587 38.000 -1.048 0.000 1.262 222 I HN 0.198 nan 8.210 nan 0.000 0.483 223 G N 1.872 110.356 108.800 -0.528 0.000 2.155 223 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.257 223 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.257 223 G C 0.168 174.875 174.900 -0.322 0.000 0.983 223 G CA 0.258 44.995 45.100 -0.604 0.000 0.676 223 G HN 0.328 nan 8.290 nan 0.000 0.528 224 V N 0.956 120.751 119.914 -0.199 0.000 2.555 224 V HA 0.580 4.689 4.120 -0.020 0.000 0.286 224 V C 1.387 177.545 176.094 0.108 0.000 1.044 224 V CA 0.563 62.819 62.300 -0.074 0.000 1.026 224 V CB 1.193 32.950 31.823 -0.111 0.000 0.981 224 V HN 0.640 nan 8.190 nan 0.000 0.480 225 G N 3.306 112.161 108.800 0.092 0.000 2.557 225 G HA2 0.708 4.656 3.960 -0.020 0.000 0.302 225 G HA3 0.708 4.656 3.960 -0.020 0.000 0.302 225 G C -0.659 174.254 174.900 0.021 0.000 1.311 225 G CA -0.170 44.995 45.100 0.108 0.000 1.030 225 G HN 1.104 nan 8.290 nan 0.000 0.509 226 A N -0.160 122.644 122.820 -0.027 0.000 2.343 226 A HA 0.678 4.986 4.320 -0.020 0.000 0.308 226 A C -0.568 176.998 177.584 -0.031 0.000 1.092 226 A CA -0.521 51.489 52.037 -0.045 0.000 0.751 226 A CB 1.336 20.263 19.000 -0.121 0.000 1.203 226 A HN 0.723 nan 8.150 nan 0.000 0.452 227 M N 3.957 123.569 119.600 0.020 0.000 2.078 227 M HA 0.442 4.910 4.480 -0.020 0.000 0.320 227 M C -0.147 176.193 176.300 0.067 0.000 0.969 227 M CA -0.179 55.144 55.300 0.039 0.000 0.929 227 M CB 1.242 33.889 32.600 0.077 0.000 1.504 227 M HN 0.831 nan 8.290 nan 0.000 0.419 228 T N 2.385 116.981 114.554 0.071 0.000 2.943 228 T HA 0.723 5.062 4.350 -0.020 0.000 0.284 228 T C -0.692 174.144 174.700 0.227 0.000 1.015 228 T CA -0.704 61.449 62.100 0.089 0.000 1.042 228 T CB 1.202 70.125 68.868 0.092 0.000 1.055 228 T HN 0.833 nan 8.240 nan 0.000 0.500 229 W N -1.374 119.993 121.300 0.112 0.000 2.992 229 W HA 0.564 5.211 4.660 -0.021 0.000 0.342 229 W C -0.646 175.996 176.519 0.205 0.000 1.176 229 W CA -1.263 56.157 57.345 0.126 0.000 1.118 229 W CB 0.286 29.791 29.460 0.074 0.000 1.457 229 W HN 0.828 nan 8.180 nan 0.000 0.573 230 S N 1.835 117.906 115.700 0.618 0.000 3.524 230 S HA -0.171 4.287 4.470 -0.020 0.000 0.377 230 S C -1.165 173.629 174.600 0.325 0.000 0.949 230 S CA 0.846 59.343 58.200 0.495 0.000 1.264 230 S CB -1.213 62.382 63.200 0.658 0.000 0.918 230 S HN 0.486 nan 8.310 nan 0.000 0.517 231 P HA -0.009 nan 4.420 nan 0.000 0.226 231 P C 0.781 178.144 177.300 0.105 0.000 1.153 231 P CA 0.806 64.013 63.100 0.179 0.000 0.777 231 P CB 0.046 31.835 31.700 0.148 0.000 0.794 232 L N -1.257 120.015 121.223 0.080 0.000 2.818 232 L HA 0.426 4.754 4.340 -0.020 0.000 0.243 232 L C 0.735 177.576 176.870 -0.047 0.000 1.185 232 L CA -0.258 54.592 54.840 0.017 0.000 0.988 232 L CB -0.548 41.538 42.059 0.046 0.000 1.292 232 L HN -0.136 nan 8.230 nan 0.000 0.519 233 A N -1.011 121.710 122.820 -0.165 0.000 2.610 233 A HA -0.295 4.013 4.320 -0.020 0.000 0.299 233 A C 1.202 178.802 177.584 0.028 0.000 1.487 233 A CA 0.525 52.394 52.037 -0.280 0.000 0.743 233 A CB -2.203 16.440 19.000 -0.595 0.000 1.070 233 A HN 0.693 nan 8.150 nan 0.000 0.439 234 C N -3.661 115.733 119.300 0.157 0.000 4.497 234 C HA 0.022 4.470 4.460 -0.020 0.000 0.268 234 C C 2.583 177.631 174.990 0.096 0.000 1.343 234 C CA 1.548 60.664 59.018 0.164 0.000 1.742 234 C CB -1.910 25.942 27.740 0.187 0.000 1.450 234 C HN 2.948 nan 8.230 nan 0.000 0.733 235 G N -1.015 107.843 108.800 0.098 0.000 2.218 235 G HA2 -0.250 3.699 3.960 -0.020 0.000 0.216 235 G HA3 -0.250 3.699 3.960 -0.020 0.000 0.216 235 G C 0.514 175.511 174.900 0.162 0.000 0.994 235 G CA 0.346 45.507 45.100 0.102 0.000 0.637 235 G HN 0.580 nan 8.290 nan 0.000 0.505 236 I N 0.880 121.567 120.570 0.194 0.000 2.248 236 I HA -0.221 3.938 4.170 -0.020 0.000 0.248 236 I C 2.672 178.872 176.117 0.138 0.000 1.107 236 I CA 1.721 63.151 61.300 0.216 0.000 1.373 236 I CB -0.316 37.718 38.000 0.058 0.000 1.055 236 I HN 0.178 nan 8.210 nan 0.000 0.418 237 V N 0.857 120.821 119.914 0.084 0.000 2.759 237 V HA -0.222 3.887 4.120 -0.020 0.000 0.256 237 V C 2.491 178.604 176.094 0.031 0.000 1.080 237 V CA 1.868 64.207 62.300 0.066 0.000 1.101 237 V CB -0.725 31.102 31.823 0.007 0.000 0.698 237 V HN 0.620 nan 8.190 nan 0.000 0.477 238 S N 0.398 116.109 115.700 0.018 0.000 2.469 238 S HA 0.003 4.461 4.470 -0.020 0.000 0.238 238 S C 1.848 176.433 174.600 -0.025 0.000 0.998 238 S CA 1.118 59.309 58.200 -0.015 0.000 0.957 238 S CB -0.209 62.963 63.200 -0.046 0.000 0.764 238 S HN 1.174 nan 8.310 nan 0.000 0.514 239 G N 2.179 110.977 108.800 -0.002 0.000 2.179 239 G HA2 -0.397 3.551 3.960 -0.020 0.000 0.260 239 G HA3 -0.397 3.551 3.960 -0.020 0.000 0.260 239 G C 0.761 175.624 174.900 -0.062 0.000 0.977 239 G CA 0.611 45.706 45.100 -0.008 0.000 0.641 239 G HN 0.820 nan 8.290 nan 0.000 0.533 240 K N -0.492 119.805 120.400 -0.170 0.000 2.360 240 K HA 0.035 4.344 4.320 -0.020 0.000 0.201 240 K C 1.484 177.851 176.600 -0.388 0.000 1.046 240 K CA 1.432 57.526 56.287 -0.322 0.000 0.945 240 K CB -0.209 32.007 32.500 -0.473 0.000 0.750 240 K HN 0.446 nan 8.250 nan 0.000 0.464 241 Y N 1.140 121.412 120.300 -0.046 0.000 2.532 241 Y HA 0.082 4.620 4.550 -0.020 0.000 0.283 241 Y C 1.190 177.061 175.900 -0.048 0.000 1.181 241 Y CA -0.412 57.656 58.100 -0.054 0.000 1.256 241 Y CB 0.141 38.562 38.460 -0.065 0.000 1.112 241 Y HN 0.179 nan 8.280 nan 0.000 0.521 242 D N 0.121 120.550 120.400 0.047 0.000 2.149 242 D HA -0.156 4.472 4.640 -0.020 0.000 0.198 242 D C 1.416 177.726 176.300 0.016 0.000 0.990 242 D CA 1.666 55.680 54.000 0.023 0.000 0.839 242 D CB 0.179 40.977 40.800 -0.003 0.000 0.948 242 D HN 0.061 nan 8.370 nan 0.000 0.460 243 S N -0.863 114.842 115.700 0.008 0.000 2.601 243 S HA 0.578 5.037 4.470 -0.020 0.000 0.244 243 S C 0.373 174.978 174.600 0.009 0.000 1.001 243 S CA -0.002 58.199 58.200 0.000 0.000 0.984 243 S CB 0.900 64.091 63.200 -0.014 0.000 0.842 243 S HN 0.585 nan 8.310 nan 0.000 0.474 244 G N 1.755 110.578 108.800 0.039 0.000 2.342 244 G HA2 -0.080 3.869 3.960 -0.020 0.000 0.220 244 G HA3 -0.080 3.869 3.960 -0.020 0.000 0.220 244 G C -1.375 173.597 174.900 0.120 0.000 1.243 244 G CA -1.052 44.078 45.100 0.050 0.000 1.083 244 G HN 0.150 nan 8.290 nan 0.000 0.500 245 I N 2.577 123.202 120.570 0.092 0.000 2.287 245 I HA 0.344 4.502 4.170 -0.020 0.000 0.290 245 I C -1.913 174.229 176.117 0.041 0.000 1.069 245 I CA -1.966 59.425 61.300 0.151 0.000 1.237 245 I CB 0.174 38.213 38.000 0.065 0.000 1.418 245 I HN 0.186 nan 8.210 nan 0.000 0.481 246 P HA 0.238 nan 4.420 nan 0.000 0.271 246 P C -2.462 174.778 177.300 -0.100 0.000 1.218 246 P CA -1.098 61.952 63.100 -0.083 0.000 0.780 246 P CB -0.238 31.377 31.700 -0.142 0.000 0.901 247 P HA -0.043 nan 4.420 nan 0.000 0.269 247 P C -0.222 176.906 177.300 -0.285 0.000 1.209 247 P CA 0.360 63.257 63.100 -0.339 0.000 0.776 247 P CB 0.100 31.468 31.700 -0.553 0.000 0.876 248 Y N -2.151 118.119 120.300 -0.050 0.000 4.936 248 Y HA -0.289 4.249 4.550 -0.020 0.000 0.260 248 Y C 1.128 176.977 175.900 -0.085 0.000 0.928 248 Y CA 0.480 58.541 58.100 -0.065 0.000 1.869 248 Y CB -2.154 36.269 38.460 -0.062 0.000 1.344 248 Y HN 0.486 nan 8.280 nan 0.000 0.521 249 S N 1.124 116.844 115.700 0.033 0.000 2.593 249 S HA 0.260 4.718 4.470 -0.020 0.000 0.269 249 S C 1.044 175.627 174.600 -0.028 0.000 1.334 249 S CA -0.180 58.016 58.200 -0.006 0.000 1.015 249 S CB 1.867 65.062 63.200 -0.008 0.000 0.912 249 S HN 0.414 nan 8.310 nan 0.000 0.541 250 R N 1.042 121.499 120.500 -0.072 0.000 2.117 250 R HA -0.150 4.178 4.340 -0.020 0.000 0.243 250 R C 2.148 178.292 176.300 -0.259 0.000 1.143 250 R CA 1.583 57.520 56.100 -0.271 0.000 0.968 250 R CB -0.991 29.105 30.300 -0.339 0.000 0.863 250 R HN 0.868 nan 8.270 nan 0.000 0.444 251 A N 0.022 122.783 122.820 -0.098 0.000 2.119 251 A HA -0.081 4.227 4.320 -0.020 0.000 0.217 251 A C 1.965 179.496 177.584 -0.089 0.000 1.153 251 A CA 1.321 53.254 52.037 -0.173 0.000 0.692 251 A CB -0.301 18.524 19.000 -0.292 0.000 0.799 251 A HN 0.565 nan 8.150 nan 0.000 0.458 252 S N -0.620 115.058 115.700 -0.037 0.000 2.527 252 S HA 0.225 4.684 4.470 -0.020 0.000 0.222 252 S C 0.606 175.196 174.600 -0.017 0.000 0.985 252 S CA -0.271 57.911 58.200 -0.031 0.000 0.921 252 S CB -0.577 62.601 63.200 -0.037 0.000 0.772 252 S HN 0.375 nan 8.310 nan 0.000 0.529 253 L N 1.766 122.978 121.223 -0.019 0.000 2.436 253 L HA 0.473 4.801 4.340 -0.020 0.000 0.265 253 L C 0.918 177.871 176.870 0.137 0.000 1.168 253 L CA -0.517 54.345 54.840 0.038 0.000 0.815 253 L CB 0.133 42.166 42.059 -0.043 0.000 1.109 253 L HN 0.234 nan 8.230 nan 0.000 0.462 254 K N 1.489 121.960 120.400 0.119 0.000 2.466 254 K HA 0.368 4.677 4.320 -0.020 0.000 0.278 254 K C 1.039 177.735 176.600 0.160 0.000 1.048 254 K CA 0.499 56.852 56.287 0.109 0.000 1.088 254 K CB -0.593 31.954 32.500 0.078 0.000 0.884 254 K HN 0.995 nan 8.250 nan 0.000 0.478 255 G N 0.824 109.666 108.800 0.070 0.000 2.179 255 G HA2 -0.196 3.752 3.960 -0.020 0.000 0.220 255 G HA3 -0.196 3.752 3.960 -0.020 0.000 0.220 255 G C 0.412 175.143 174.900 -0.281 0.000 0.990 255 G CA 0.488 45.550 45.100 -0.064 0.000 0.646 255 G HN 0.919 nan 8.290 nan 0.000 0.517 256 Y N 0.057 120.328 120.300 -0.049 0.000 2.696 256 Y HA 0.386 4.924 4.550 -0.020 0.000 0.260 256 Y C 2.006 177.621 175.900 -0.475 0.000 1.165 256 Y CA 0.431 58.310 58.100 -0.369 0.000 1.189 256 Y CB 0.681 38.903 38.460 -0.396 0.000 1.180 256 Y HN 0.287 nan 8.280 nan 0.000 0.538 257 Q N 1.158 120.883 119.800 -0.124 0.000 2.181 257 Q HA -0.194 4.134 4.340 -0.020 0.000 0.205 257 Q C 2.080 178.028 176.000 -0.087 0.000 0.980 257 Q CA 2.486 58.238 55.803 -0.085 0.000 0.862 257 Q CB -0.384 28.353 28.738 -0.002 0.000 0.905 257 Q HN 0.684 nan 8.270 nan 0.000 0.429 258 W N -0.216 121.081 121.300 -0.005 0.000 2.325 258 W HA -0.204 4.445 4.660 -0.019 0.000 0.299 258 W C 1.309 177.841 176.519 0.021 0.000 1.215 258 W CA 0.906 58.254 57.345 0.005 0.000 1.244 258 W CB -0.993 28.469 29.460 0.003 0.000 1.140 258 W HN 0.325 nan 8.180 nan 0.000 0.523 259 L N 1.839 122.544 121.223 -0.864 0.000 2.162 259 L HA 0.045 4.373 4.340 -0.020 0.000 0.205 259 L C 2.800 179.409 176.870 -0.434 0.000 1.086 259 L CA 2.062 56.408 54.840 -0.823 0.000 0.778 259 L CB -0.964 40.306 42.059 -1.314 0.000 0.928 259 L HN -0.126 nan 8.230 nan 0.000 0.446 260 K N -0.414 119.763 120.400 -0.371 0.000 2.074 260 K HA -0.233 4.075 4.320 -0.020 0.000 0.209 260 K C 1.610 178.108 176.600 -0.171 0.000 1.048 260 K CA 2.026 58.159 56.287 -0.255 0.000 0.926 260 K CB -0.140 32.258 32.500 -0.170 0.000 0.713 260 K HN 0.394 nan 8.250 nan 0.000 0.444 261 D N 0.101 120.439 120.400 -0.104 0.000 2.117 261 D HA -0.120 4.509 4.640 -0.020 0.000 0.198 261 D C 2.042 178.320 176.300 -0.036 0.000 0.982 261 D CA 0.926 54.903 54.000 -0.039 0.000 0.828 261 D CB -0.102 40.712 40.800 0.023 0.000 0.967 261 D HN 0.054 nan 8.370 nan 0.000 0.464 262 K N 0.384 120.770 120.400 -0.023 0.000 2.032 262 K HA -0.064 4.244 4.320 -0.020 0.000 0.209 262 K C 2.428 178.971 176.600 -0.095 0.000 1.048 262 K CA 0.552 56.830 56.287 -0.015 0.000 0.927 262 K CB -0.826 31.704 32.500 0.050 0.000 0.712 262 K HN 0.321 nan 8.250 nan 0.000 0.441 263 I N 0.461 120.920 120.570 -0.184 0.000 2.208 263 I HA -0.181 3.977 4.170 -0.020 0.000 0.245 263 I C 1.960 177.983 176.117 -0.157 0.000 1.097 263 I CA 1.423 62.577 61.300 -0.244 0.000 1.363 263 I CB -0.188 37.526 38.000 -0.478 0.000 1.051 263 I HN 0.118 nan 8.210 nan 0.000 0.413 264 L N 0.345 121.492 121.223 -0.125 0.000 2.611 264 L HA 0.113 4.441 4.340 -0.020 0.000 0.229 264 L C 1.161 177.996 176.870 -0.059 0.000 1.137 264 L CA -0.349 54.442 54.840 -0.082 0.000 0.901 264 L CB -0.409 41.607 42.059 -0.071 0.000 1.098 264 L HN 0.247 nan 8.230 nan 0.000 0.456 265 S N -1.510 114.155 115.700 -0.058 0.000 2.603 265 S HA 0.032 4.490 4.470 -0.020 0.000 0.268 265 S C 1.104 175.676 174.600 -0.047 0.000 1.317 265 S CA -0.524 57.651 58.200 -0.040 0.000 1.012 265 S CB 1.638 64.821 63.200 -0.028 0.000 0.926 265 S HN 0.279 nan 8.310 nan 0.000 0.539 266 E N 1.283 121.462 120.200 -0.035 0.000 2.086 266 E HA -0.275 4.063 4.350 -0.020 0.000 0.200 266 E C 2.408 178.977 176.600 -0.052 0.000 1.012 266 E CA 2.033 58.411 56.400 -0.036 0.000 0.812 266 E CB -0.607 29.078 29.700 -0.024 0.000 0.743 266 E HN 0.925 nan 8.360 nan 0.000 0.453 267 E N -0.002 120.166 120.200 -0.052 0.000 2.106 267 E HA -0.108 4.231 4.350 -0.020 0.000 0.192 267 E C 2.099 178.623 176.600 -0.127 0.000 0.984 267 E CA 1.289 57.644 56.400 -0.076 0.000 0.806 267 E CB -1.451 28.218 29.700 -0.052 0.000 0.750 267 E HN 0.519 nan 8.360 nan 0.000 0.458 268 G N 0.682 109.413 108.800 -0.115 0.000 2.440 268 G HA2 -0.306 3.642 3.960 -0.020 0.000 0.218 268 G HA3 -0.306 3.642 3.960 -0.020 0.000 0.218 268 G C 1.896 176.707 174.900 -0.149 0.000 1.154 268 G CA 0.993 46.003 45.100 -0.149 0.000 0.767 268 G HN 0.377 nan 8.290 nan 0.000 0.552 269 R N 0.009 120.446 120.500 -0.104 0.000 2.115 269 R HA 0.119 4.447 4.340 -0.020 0.000 0.226 269 R C 2.396 178.642 176.300 -0.090 0.000 1.100 269 R CA 0.739 56.790 56.100 -0.082 0.000 0.980 269 R CB -0.853 29.415 30.300 -0.054 0.000 0.875 269 R HN 0.388 nan 8.270 nan 0.000 0.445 270 R N 1.592 122.031 120.500 -0.102 0.000 2.083 270 R HA -0.172 4.156 4.340 -0.020 0.000 0.237 270 R C 2.314 178.526 176.300 -0.146 0.000 1.137 270 R CA 1.983 58.025 56.100 -0.097 0.000 0.951 270 R CB -0.000 30.249 30.300 -0.085 0.000 0.851 270 R HN 0.449 nan 8.270 nan 0.000 0.434 271 Q N -0.742 118.884 119.800 -0.291 0.000 2.172 271 Q HA -0.205 4.123 4.340 -0.020 0.000 0.200 271 Q C 1.955 177.800 176.000 -0.259 0.000 0.964 271 Q CA 1.179 56.658 55.803 -0.540 0.000 0.855 271 Q CB -0.242 27.676 28.738 -1.367 0.000 0.918 271 Q HN 0.216 nan 8.270 nan 0.000 0.444 272 Q N 1.572 121.272 119.800 -0.167 0.000 2.135 272 Q HA -0.147 4.181 4.340 -0.020 0.000 0.204 272 Q C 2.058 178.047 176.000 -0.018 0.000 0.981 272 Q CA 2.160 57.930 55.803 -0.056 0.000 0.856 272 Q CB -0.518 28.196 28.738 -0.040 0.000 0.902 272 Q HN 0.513 nan 8.270 nan 0.000 0.425 273 A N 0.248 123.050 122.820 -0.030 0.000 1.933 273 A HA -0.198 4.110 4.320 -0.020 0.000 0.218 273 A C 1.942 179.534 177.584 0.014 0.000 1.175 273 A CA 1.694 53.725 52.037 -0.009 0.000 0.628 273 A CB -0.406 18.584 19.000 -0.016 0.000 0.814 273 A HN 0.407 nan 8.150 nan 0.000 0.444 274 K N -0.261 120.162 120.400 0.037 0.000 2.148 274 K HA 0.029 4.337 4.320 -0.020 0.000 0.204 274 K C 1.726 178.374 176.600 0.079 0.000 1.050 274 K CA 1.102 57.438 56.287 0.081 0.000 0.942 274 K CB -0.342 32.266 32.500 0.179 0.000 0.724 274 K HN 0.462 nan 8.250 nan 0.000 0.446 275 L N 0.824 122.106 121.223 0.098 0.000 2.083 275 L HA -0.245 4.083 4.340 -0.020 0.000 0.209 275 L C 2.470 179.353 176.870 0.022 0.000 1.083 275 L CA 1.174 56.054 54.840 0.066 0.000 0.752 275 L CB -0.458 41.647 42.059 0.077 0.000 0.899 275 L HN 0.006 nan 8.230 nan 0.000 0.433 276 K N -0.055 120.355 120.400 0.016 0.000 2.032 276 K HA -0.187 4.121 4.320 -0.020 0.000 0.209 276 K C 1.912 178.512 176.600 -0.000 0.000 1.048 276 K CA 1.606 57.895 56.287 0.004 0.000 0.927 276 K CB -0.505 31.997 32.500 0.002 0.000 0.712 276 K HN 0.573 nan 8.250 nan 0.000 0.441 277 E N 0.348 120.549 120.200 0.002 0.000 2.077 277 E HA -0.089 4.249 4.350 -0.020 0.000 0.193 277 E C 2.201 178.792 176.600 -0.015 0.000 0.989 277 E CA 1.342 57.740 56.400 -0.005 0.000 0.800 277 E CB -0.283 29.415 29.700 -0.003 0.000 0.746 277 E HN 0.288 nan 8.360 nan 0.000 0.452 278 L N 0.892 122.100 121.223 -0.024 0.000 2.083 278 L HA -0.220 4.108 4.340 -0.020 0.000 0.209 278 L C 2.749 179.599 176.870 -0.034 0.000 1.083 278 L CA 0.988 55.800 54.840 -0.047 0.000 0.752 278 L CB -0.348 41.661 42.059 -0.083 0.000 0.899 278 L HN 0.136 nan 8.230 nan 0.000 0.433 279 Q N 0.736 120.523 119.800 -0.021 0.000 2.152 279 Q HA -0.224 4.104 4.340 -0.020 0.000 0.206 279 Q C 2.170 178.162 176.000 -0.012 0.000 0.985 279 Q CA 2.215 58.008 55.803 -0.016 0.000 0.863 279 Q CB -0.290 28.441 28.738 -0.011 0.000 0.904 279 Q HN 0.432 nan 8.270 nan 0.000 0.422 280 A N 0.173 122.987 122.820 -0.010 0.000 1.940 280 A HA -0.160 4.149 4.320 -0.020 0.000 0.219 280 A C 2.151 179.732 177.584 -0.005 0.000 1.176 280 A CA 1.615 53.649 52.037 -0.006 0.000 0.631 280 A CB -0.754 18.244 19.000 -0.004 0.000 0.814 280 A HN 0.508 nan 8.150 nan 0.000 0.446 281 I N -0.356 120.209 120.570 -0.008 0.000 2.226 281 I HA -0.265 3.893 4.170 -0.020 0.000 0.245 281 I C 2.991 179.107 176.117 -0.002 0.000 1.100 281 I CA 0.961 62.259 61.300 -0.004 0.000 1.374 281 I CB -0.414 37.581 38.000 -0.008 0.000 1.057 281 I HN 0.357 nan 8.210 nan 0.000 0.413 282 A N 0.942 123.757 122.820 -0.008 0.000 1.892 282 A HA -0.309 3.999 4.320 -0.020 0.000 0.218 282 A C 2.454 180.037 177.584 -0.001 0.000 1.188 282 A CA 2.638 54.672 52.037 -0.004 0.000 0.631 282 A CB -1.245 17.749 19.000 -0.010 0.000 0.822 282 A HN 0.459 nan 8.150 nan 0.000 0.447 283 E N -0.156 120.043 120.200 -0.003 0.000 2.085 283 E HA -0.265 4.073 4.350 -0.020 0.000 0.194 283 E C 2.128 178.728 176.600 0.001 0.000 0.994 283 E CA 1.762 58.161 56.400 -0.001 0.000 0.801 283 E CB -0.599 29.099 29.700 -0.003 0.000 0.743 283 E HN 0.728 nan 8.360 nan 0.000 0.453 284 R N -0.797 119.705 120.500 0.003 0.000 2.115 284 R HA 0.131 4.459 4.340 -0.020 0.000 0.230 284 R C 2.425 178.729 176.300 0.007 0.000 1.111 284 R CA 1.152 57.255 56.100 0.005 0.000 0.976 284 R CB -0.216 30.088 30.300 0.007 0.000 0.870 284 R HN 0.421 nan 8.270 nan 0.000 0.445 285 L N -0.778 120.450 121.223 0.008 0.000 2.554 285 L HA 0.180 4.508 4.340 -0.020 0.000 0.226 285 L C 0.989 177.864 176.870 0.008 0.000 1.137 285 L CA 0.370 55.216 54.840 0.010 0.000 0.863 285 L CB 0.052 42.120 42.059 0.014 0.000 0.985 285 L HN 0.420 nan 8.230 nan 0.000 0.451 286 G N 0.939 109.742 108.800 0.005 0.000 2.221 286 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.265 286 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.265 286 G C 0.153 175.056 174.900 0.004 0.000 1.041 286 G CA 0.278 45.380 45.100 0.004 0.000 0.807 286 G HN 0.507 nan 8.290 nan 0.000 0.502 287 C N -1.435 117.868 119.300 0.005 0.000 2.973 287 C HA 0.993 5.441 4.460 -0.020 0.000 0.329 287 C C 0.953 175.944 174.990 0.002 0.000 1.327 287 C CA 0.041 59.063 59.018 0.006 0.000 1.632 287 C CB 1.462 29.209 27.740 0.011 0.000 2.098 287 C HN 1.325 nan 8.230 nan 0.000 0.469 288 T N -0.425 114.130 114.554 0.003 0.000 2.849 288 T HA 0.339 4.677 4.350 -0.020 0.000 0.284 288 T C 0.787 175.484 174.700 -0.005 0.000 1.004 288 T CA -0.310 61.788 62.100 -0.002 0.000 1.021 288 T CB 0.733 69.600 68.868 -0.002 0.000 1.013 288 T HN 0.974 nan 8.240 nan 0.000 0.527 289 L N 1.824 123.040 121.223 -0.012 0.000 2.046 289 L HA 0.175 4.503 4.340 -0.020 0.000 0.208 289 L C -0.894 175.965 176.870 -0.019 0.000 1.077 289 L CA 1.485 56.313 54.840 -0.021 0.000 0.747 289 L CB -1.788 40.257 42.059 -0.023 0.000 0.896 289 L HN 0.540 nan 8.230 nan 0.000 0.432 290 P HA -0.190 nan 4.420 nan 0.000 0.215 290 P C 1.558 178.868 177.300 0.016 0.000 1.153 290 P CA 1.485 64.586 63.100 0.003 0.000 0.853 290 P CB -0.038 31.667 31.700 0.008 0.000 0.788 291 Q N -1.019 118.791 119.800 0.017 0.000 2.061 291 Q HA -0.179 4.150 4.340 -0.020 0.000 0.204 291 Q C 2.118 178.140 176.000 0.035 0.000 0.984 291 Q CA 1.142 56.961 55.803 0.027 0.000 0.846 291 Q CB -0.904 27.847 28.738 0.022 0.000 0.902 291 Q HN 0.157 nan 8.270 nan 0.000 0.421 292 L N 0.642 121.879 121.223 0.023 0.000 2.012 292 L HA -0.155 4.174 4.340 -0.020 0.000 0.210 292 L C 2.144 179.048 176.870 0.056 0.000 1.073 292 L CA 2.205 57.065 54.840 0.033 0.000 0.748 292 L CB -0.800 41.259 42.059 0.000 0.000 0.891 292 L HN 0.135 nan 8.230 nan 0.000 0.431 293 A N -0.474 122.350 122.820 0.007 0.000 1.898 293 A HA -0.143 4.165 4.320 -0.020 0.000 0.216 293 A C 2.263 179.915 177.584 0.112 0.000 1.181 293 A CA 2.055 54.085 52.037 -0.012 0.000 0.620 293 A CB -0.818 18.136 19.000 -0.076 0.000 0.819 293 A HN 0.526 nan 8.150 nan 0.000 0.442 294 I N -0.432 120.192 120.570 0.089 0.000 2.286 294 I HA -0.197 3.962 4.170 -0.020 0.000 0.245 294 I C 2.961 179.141 176.117 0.105 0.000 1.104 294 I CA 0.884 62.243 61.300 0.097 0.000 1.397 294 I CB -0.314 37.728 38.000 0.069 0.000 1.072 294 I HN 0.330 nan 8.210 nan 0.000 0.417 295 A N 0.296 123.175 122.820 0.097 0.000 1.908 295 A HA -0.293 4.015 4.320 -0.020 0.000 0.218 295 A C 2.129 179.776 177.584 0.105 0.000 1.181 295 A CA 1.751 53.837 52.037 0.081 0.000 0.627 295 A CB -1.346 17.696 19.000 0.071 0.000 0.818 295 A HN 0.676 nan 8.150 nan 0.000 0.445 296 W N 0.243 121.515 121.300 -0.046 0.000 2.335 296 W HA -0.276 4.372 4.660 -0.019 0.000 0.311 296 W C 2.283 178.774 176.519 -0.048 0.000 1.213 296 W CA 2.065 59.373 57.345 -0.061 0.000 1.274 296 W CB -0.648 28.748 29.460 -0.106 0.000 1.148 296 W HN 0.369 nan 8.180 nan 0.000 0.498 297 C N 0.135 119.520 119.300 0.141 0.000 2.413 297 C HA -0.169 4.279 4.460 -0.020 0.000 0.277 297 C C 2.590 177.586 174.990 0.010 0.000 1.265 297 C CA 1.050 60.090 59.018 0.036 0.000 1.752 297 C CB -1.521 26.307 27.740 0.147 0.000 1.998 297 C HN 0.332 nan 8.230 nan 0.000 0.489 298 L N 1.111 122.319 121.223 -0.025 0.000 2.591 298 L HA 0.023 4.352 4.340 -0.020 0.000 0.228 298 L C 2.755 179.560 176.870 -0.107 0.000 1.133 298 L CA 0.292 55.096 54.840 -0.060 0.000 0.880 298 L CB -0.543 41.490 42.059 -0.043 0.000 1.033 298 L HN 0.462 nan 8.230 nan 0.000 0.450 299 R N -0.213 120.193 120.500 -0.156 0.000 2.096 299 R HA -0.092 4.236 4.340 -0.020 0.000 0.235 299 R C 0.307 176.502 176.300 -0.176 0.000 1.127 299 R CA 0.889 56.889 56.100 -0.166 0.000 0.968 299 R CB -0.511 29.652 30.300 -0.228 0.000 0.861 299 R HN 0.225 nan 8.270 nan 0.000 0.440 300 N N 1.596 120.167 118.700 -0.215 0.000 2.411 300 N HA 0.037 4.765 4.740 -0.020 0.000 0.259 300 N C 0.782 176.177 175.510 -0.192 0.000 1.103 300 N CA 0.741 53.666 53.050 -0.208 0.000 0.954 300 N CB 1.572 39.912 38.487 -0.246 0.000 1.085 300 N HN 0.469 nan 8.380 nan 0.000 0.485 301 E N 1.748 121.838 120.200 -0.184 0.000 2.265 301 E HA -0.087 4.252 4.350 -0.020 0.000 0.196 301 E C 1.789 178.231 176.600 -0.264 0.000 0.996 301 E CA 1.282 57.568 56.400 -0.190 0.000 0.832 301 E CB -0.742 28.860 29.700 -0.163 0.000 0.756 301 E HN 0.685 nan 8.360 nan 0.000 0.491 302 G N -0.095 108.520 108.800 -0.308 0.000 2.498 302 G HA2 0.104 4.052 3.960 -0.020 0.000 0.219 302 G HA3 0.104 4.052 3.960 -0.020 0.000 0.219 302 G C 0.767 175.474 174.900 -0.322 0.000 1.119 302 G CA 0.698 45.558 45.100 -0.400 0.000 0.766 302 G HN 0.426 nan 8.290 nan 0.000 0.552 303 V N 1.435 121.196 119.914 -0.255 0.000 2.408 303 V HA 0.152 4.260 4.120 -0.020 0.000 0.267 303 V C 1.190 177.187 176.094 -0.161 0.000 1.047 303 V CA 0.002 62.184 62.300 -0.197 0.000 0.937 303 V CB 1.274 33.003 31.823 -0.156 0.000 0.999 303 V HN 0.238 nan 8.190 nan 0.000 0.472 304 S N 3.037 118.655 115.700 -0.137 0.000 2.371 304 S HA -0.023 4.436 4.470 -0.020 0.000 0.224 304 S C 0.822 175.357 174.600 -0.109 0.000 1.029 304 S CA 1.099 59.230 58.200 -0.115 0.000 0.978 304 S CB 0.107 63.259 63.200 -0.080 0.000 0.833 304 S HN 0.744 nan 8.310 nan 0.000 0.466 305 S N -0.482 115.168 115.700 -0.082 0.000 2.547 305 S HA 0.543 5.002 4.470 -0.020 0.000 0.270 305 S C -1.691 172.890 174.600 -0.031 0.000 1.150 305 S CA -0.693 57.455 58.200 -0.086 0.000 0.850 305 S CB 1.569 64.715 63.200 -0.089 0.000 1.118 305 S HN -0.062 nan 8.310 nan 0.000 0.461 306 V N 4.204 124.104 119.914 -0.023 0.000 2.409 306 V HA 0.470 4.579 4.120 -0.020 0.000 0.291 306 V C -0.371 175.750 176.094 0.046 0.000 1.020 306 V CA -0.641 61.686 62.300 0.045 0.000 0.848 306 V CB 1.315 33.172 31.823 0.058 0.000 0.990 306 V HN 0.787 nan 8.190 nan 0.000 0.430 307 L N 6.166 127.449 121.223 0.100 0.000 2.313 307 L HA 0.399 4.727 4.340 -0.020 0.000 0.282 307 L C -0.133 176.817 176.870 0.132 0.000 1.092 307 L CA -0.042 54.859 54.840 0.103 0.000 0.831 307 L CB 0.539 42.681 42.059 0.138 0.000 1.159 307 L HN 0.420 nan 8.230 nan 0.000 0.442 308 L N 2.765 124.046 121.223 0.097 0.000 2.375 308 L HA 0.576 4.904 4.340 -0.020 0.000 0.271 308 L C 0.717 177.664 176.870 0.129 0.000 1.107 308 L CA -0.349 54.558 54.840 0.111 0.000 0.806 308 L CB 1.164 43.276 42.059 0.088 0.000 1.146 308 L HN 0.624 nan 8.230 nan 0.000 0.447 309 G N 0.873 109.753 108.800 0.133 0.000 2.448 309 G HA2 0.757 4.705 3.960 -0.020 0.000 0.324 309 G HA3 0.757 4.705 3.960 -0.020 0.000 0.324 309 G C -1.488 173.467 174.900 0.093 0.000 1.203 309 G CA -0.404 44.768 45.100 0.119 0.000 0.954 309 G HN 0.784 nan 8.290 nan 0.000 0.480 310 A N 0.704 123.581 122.820 0.095 0.000 2.488 310 A HA 0.637 4.945 4.320 -0.020 0.000 0.295 310 A C 0.513 178.138 177.584 0.068 0.000 1.045 310 A CA 0.168 52.250 52.037 0.076 0.000 0.703 310 A CB 1.346 20.404 19.000 0.097 0.000 1.271 310 A HN 1.586 nan 8.150 nan 0.000 0.400 311 S N 0.765 116.476 115.700 0.018 0.000 2.535 311 S HA 0.207 4.666 4.470 -0.020 0.000 0.214 311 S C 0.331 174.925 174.600 -0.011 0.000 0.980 311 S CA 0.646 58.841 58.200 -0.008 0.000 0.907 311 S CB -0.625 62.544 63.200 -0.052 0.000 0.790 311 S HN 1.423 nan 8.310 nan 0.000 0.510 312 N N -0.997 117.706 118.700 0.006 0.000 2.823 312 N HA 0.635 5.363 4.740 -0.020 0.000 0.251 312 N C 0.275 175.800 175.510 0.026 0.000 1.392 312 N CA -0.350 52.700 53.050 0.000 0.000 0.864 312 N CB 0.763 39.236 38.487 -0.024 0.000 1.481 312 N HN -0.056 nan 8.380 nan 0.000 0.508 313 A N -0.158 122.676 122.820 0.025 0.000 1.968 313 A HA -0.095 4.214 4.320 -0.020 0.000 0.217 313 A C 1.227 178.834 177.584 0.038 0.000 1.169 313 A CA 1.421 53.484 52.037 0.044 0.000 0.638 313 A CB -0.775 18.249 19.000 0.040 0.000 0.812 313 A HN 0.783 nan 8.150 nan 0.000 0.446 314 D N -0.151 120.261 120.400 0.020 0.000 2.117 314 D HA -0.186 4.442 4.640 -0.020 0.000 0.197 314 D C 2.086 178.399 176.300 0.020 0.000 0.987 314 D CA 1.595 55.605 54.000 0.016 0.000 0.829 314 D CB -0.263 40.540 40.800 0.004 0.000 0.961 314 D HN 0.625 nan 8.370 nan 0.000 0.460 315 Q N 0.133 119.944 119.800 0.019 0.000 2.061 315 Q HA -0.158 4.170 4.340 -0.020 0.000 0.204 315 Q C 2.323 178.348 176.000 0.042 0.000 0.984 315 Q CA 0.783 56.600 55.803 0.024 0.000 0.846 315 Q CB -0.141 28.608 28.738 0.020 0.000 0.902 315 Q HN 0.173 nan 8.270 nan 0.000 0.421 316 L N 0.282 121.539 121.223 0.058 0.000 2.017 316 L HA -0.155 4.173 4.340 -0.020 0.000 0.208 316 L C 2.107 179.018 176.870 0.068 0.000 1.073 316 L CA 1.734 56.621 54.840 0.078 0.000 0.745 316 L CB -0.320 41.803 42.059 0.108 0.000 0.894 316 L HN 0.226 nan 8.230 nan 0.000 0.432 317 M N -0.781 118.854 119.600 0.058 0.000 2.117 317 M HA -0.234 4.234 4.480 -0.020 0.000 0.262 317 M C 2.251 178.574 176.300 0.038 0.000 1.065 317 M CA 2.144 57.473 55.300 0.048 0.000 1.114 317 M CB -0.577 32.046 32.600 0.039 0.000 1.361 317 M HN 0.393 nan 8.290 nan 0.000 0.408 318 E N 0.700 120.919 120.200 0.032 0.000 2.058 318 E HA -0.236 4.102 4.350 -0.020 0.000 0.194 318 E C 1.628 178.248 176.600 0.032 0.000 0.997 318 E CA 1.514 57.929 56.400 0.025 0.000 0.801 318 E CB 0.046 29.757 29.700 0.018 0.000 0.746 318 E HN 0.445 nan 8.360 nan 0.000 0.450 319 N N 0.587 119.311 118.700 0.041 0.000 2.188 319 N HA -0.116 4.612 4.740 -0.020 0.000 0.184 319 N C 1.888 177.430 175.510 0.052 0.000 1.018 319 N CA 0.949 54.027 53.050 0.047 0.000 0.858 319 N CB -0.229 38.292 38.487 0.055 0.000 0.989 319 N HN 0.291 nan 8.380 nan 0.000 0.426 320 I N 0.347 120.952 120.570 0.058 0.000 2.454 320 I HA -0.147 4.012 4.170 -0.020 0.000 0.254 320 I C 2.049 178.198 176.117 0.054 0.000 1.156 320 I CA 0.910 62.250 61.300 0.067 0.000 1.433 320 I CB -0.443 37.599 38.000 0.070 0.000 1.082 320 I HN 0.143 nan 8.210 nan 0.000 0.432 321 G N 0.412 109.235 108.800 0.039 0.000 2.559 321 G HA2 -0.138 3.811 3.960 -0.020 0.000 0.216 321 G HA3 -0.138 3.811 3.960 -0.020 0.000 0.216 321 G C 1.819 176.738 174.900 0.032 0.000 1.126 321 G CA 0.641 45.758 45.100 0.028 0.000 0.778 321 G HN 0.482 nan 8.290 nan 0.000 0.543 322 A N 1.190 124.034 122.820 0.040 0.000 1.986 322 A HA -0.069 4.239 4.320 -0.020 0.000 0.220 322 A C 2.254 179.863 177.584 0.042 0.000 1.171 322 A CA 1.223 53.286 52.037 0.042 0.000 0.640 322 A CB -0.237 18.792 19.000 0.048 0.000 0.811 322 A HN 0.305 nan 8.150 nan 0.000 0.451 323 I N 0.007 120.608 120.570 0.051 0.000 2.264 323 I HA -0.209 3.949 4.170 -0.020 0.000 0.248 323 I C 2.202 178.339 176.117 0.034 0.000 1.111 323 I CA 1.268 62.602 61.300 0.057 0.000 1.382 323 I CB -1.377 36.682 38.000 0.100 0.000 1.060 323 I HN 0.381 nan 8.210 nan 0.000 0.418 324 Q N 0.047 119.861 119.800 0.023 0.000 2.369 324 Q HA 0.008 4.336 4.340 -0.020 0.000 0.206 324 Q C 2.366 178.375 176.000 0.015 0.000 0.963 324 Q CA 0.703 56.513 55.803 0.012 0.000 0.894 324 Q CB -0.474 28.267 28.738 0.006 0.000 0.965 324 Q HN 0.387 nan 8.270 nan 0.000 0.475 325 V N 0.425 120.352 119.914 0.022 0.000 2.788 325 V HA -0.101 4.008 4.120 -0.020 0.000 0.251 325 V C 2.240 178.349 176.094 0.025 0.000 1.068 325 V CA 0.521 62.836 62.300 0.024 0.000 1.090 325 V CB -0.427 31.415 31.823 0.032 0.000 0.710 325 V HN 0.231 nan 8.190 nan 0.000 0.467 326 L N 0.353 121.589 121.223 0.023 0.000 2.013 326 L HA -0.174 4.154 4.340 -0.020 0.000 0.212 326 L C 0.084 176.959 176.870 0.009 0.000 1.073 326 L CA 2.081 56.929 54.840 0.015 0.000 0.753 326 L CB -1.470 40.594 42.059 0.009 0.000 0.890 326 L HN 0.376 nan 8.230 nan 0.000 0.432 327 P HA -0.181 nan 4.420 nan 0.000 0.221 327 P C 0.800 178.105 177.300 0.007 0.000 1.145 327 P CA 1.344 64.446 63.100 0.005 0.000 0.795 327 P CB -0.026 31.677 31.700 0.004 0.000 0.775 328 K N -1.309 119.098 120.400 0.013 0.000 2.404 328 K HA 0.117 4.425 4.320 -0.020 0.000 0.194 328 K C 0.124 176.737 176.600 0.022 0.000 1.023 328 K CA -0.041 56.256 56.287 0.016 0.000 1.094 328 K CB 0.072 32.583 32.500 0.017 0.000 0.841 328 K HN 0.114 nan 8.250 nan 0.000 0.523 329 L N 2.877 124.114 121.223 0.023 0.000 2.422 329 L HA 0.043 4.371 4.340 -0.020 0.000 0.256 329 L C 0.323 177.207 176.870 0.024 0.000 1.202 329 L CA 0.012 54.873 54.840 0.034 0.000 1.119 329 L CB -0.241 41.840 42.059 0.035 0.000 1.383 329 L HN 0.064 nan 8.230 nan 0.000 0.411 330 S N -0.771 114.945 115.700 0.027 0.000 2.608 330 S HA 0.399 4.858 4.470 -0.020 0.000 0.261 330 S C 1.716 176.335 174.600 0.031 0.000 1.314 330 S CA -0.076 58.136 58.200 0.021 0.000 0.992 330 S CB 0.699 63.910 63.200 0.018 0.000 0.935 330 S HN 0.576 nan 8.310 nan 0.000 0.564 331 S N 1.018 116.731 115.700 0.022 0.000 2.400 331 S HA -0.136 4.323 4.470 -0.020 0.000 0.232 331 S C 2.113 176.749 174.600 0.060 0.000 1.025 331 S CA 2.049 60.268 58.200 0.031 0.000 0.993 331 S CB -1.172 62.033 63.200 0.009 0.000 0.808 331 S HN 1.081 nan 8.310 nan 0.000 0.478 332 S N 0.519 116.246 115.700 0.046 0.000 2.377 332 S HA 0.026 4.485 4.470 -0.020 0.000 0.223 332 S C 1.869 176.529 174.600 0.100 0.000 1.030 332 S CA 0.896 59.133 58.200 0.063 0.000 0.970 332 S CB -0.394 62.822 63.200 0.028 0.000 0.830 332 S HN 0.394 nan 8.310 nan 0.000 0.473 333 I N 2.194 122.809 120.570 0.076 0.000 2.163 333 I HA -0.107 4.052 4.170 -0.020 0.000 0.243 333 I C 2.453 178.633 176.117 0.105 0.000 1.085 333 I CA 1.195 62.542 61.300 0.078 0.000 1.347 333 I CB -1.179 36.859 38.000 0.064 0.000 1.044 333 I HN 0.346 nan 8.210 nan 0.000 0.408 334 I N -0.187 120.455 120.570 0.120 0.000 2.286 334 I HA -0.328 3.830 4.170 -0.020 0.000 0.248 334 I C 2.718 178.925 176.117 0.150 0.000 1.115 334 I CA 1.219 62.610 61.300 0.152 0.000 1.392 334 I CB -0.589 37.477 38.000 0.110 0.000 1.065 334 I HN 0.325 nan 8.210 nan 0.000 0.418 335 H N 1.000 120.103 119.070 0.056 0.000 2.389 335 H HA -0.172 4.372 4.556 -0.020 0.000 0.299 335 H C 2.051 177.402 175.328 0.038 0.000 1.081 335 H CA 1.735 57.809 56.048 0.044 0.000 1.345 335 H CB 0.213 29.991 29.762 0.027 0.000 1.393 335 H HN 0.404 nan 8.280 nan 0.000 0.520 336 E N 0.355 120.609 120.200 0.090 0.000 2.085 336 E HA -0.136 4.202 4.350 -0.020 0.000 0.194 336 E C 2.510 179.088 176.600 -0.038 0.000 0.994 336 E CA 1.244 57.658 56.400 0.023 0.000 0.801 336 E CB 0.016 29.751 29.700 0.058 0.000 0.743 336 E HN 0.501 nan 8.360 nan 0.000 0.453 337 I N 1.244 121.806 120.570 -0.014 0.000 2.179 337 I HA -0.274 3.885 4.170 -0.020 0.000 0.242 337 I C 1.963 178.033 176.117 -0.079 0.000 1.088 337 I CA 1.099 62.365 61.300 -0.057 0.000 1.357 337 I CB -0.251 37.729 38.000 -0.033 0.000 1.051 337 I HN 0.106 nan 8.210 nan 0.000 0.409 338 D N 0.494 120.866 120.400 -0.048 0.000 2.123 338 D HA -0.143 4.485 4.640 -0.020 0.000 0.196 338 D C 2.395 178.620 176.300 -0.124 0.000 0.992 338 D CA 1.285 55.245 54.000 -0.066 0.000 0.833 338 D CB -0.136 40.627 40.800 -0.062 0.000 0.954 338 D HN 0.178 nan 8.370 nan 0.000 0.455 339 S N 0.219 115.799 115.700 -0.201 0.000 2.368 339 S HA -0.100 4.358 4.470 -0.020 0.000 0.225 339 S C 2.179 176.733 174.600 -0.078 0.000 1.030 339 S CA 0.539 58.643 58.200 -0.159 0.000 0.999 339 S CB -0.088 63.009 63.200 -0.171 0.000 0.844 339 S HN 0.259 nan 8.310 nan 0.000 0.459 340 I N 1.134 121.662 120.570 -0.069 0.000 2.202 340 I HA -0.164 3.994 4.170 -0.020 0.000 0.242 340 I C 2.032 178.134 176.117 -0.025 0.000 1.091 340 I CA 1.100 62.375 61.300 -0.042 0.000 1.368 340 I CB -0.316 37.654 38.000 -0.050 0.000 1.058 340 I HN 0.223 nan 8.210 nan 0.000 0.410 341 L N 0.330 121.519 121.223 -0.057 0.000 2.093 341 L HA -0.050 4.278 4.340 -0.020 0.000 0.208 341 L C 1.775 178.657 176.870 0.019 0.000 1.085 341 L CA 1.059 55.880 54.840 -0.031 0.000 0.755 341 L CB -0.988 40.981 42.059 -0.150 0.000 0.904 341 L HN 0.538 nan 8.230 nan 0.000 0.435 342 G N 1.091 109.887 108.800 -0.007 0.000 2.203 342 G HA2 -0.319 3.629 3.960 -0.020 0.000 0.263 342 G HA3 -0.319 3.629 3.960 -0.020 0.000 0.263 342 G C 0.269 175.183 174.900 0.024 0.000 1.012 342 G CA 0.706 45.809 45.100 0.006 0.000 0.749 342 G HN 0.628 nan 8.290 nan 0.000 0.512 343 N N -0.631 118.086 118.700 0.028 0.000 2.305 343 N HA 0.115 4.843 4.740 -0.020 0.000 0.248 343 N C 0.196 175.739 175.510 0.055 0.000 1.290 343 N CA -0.130 52.949 53.050 0.048 0.000 0.873 343 N CB 0.292 38.822 38.487 0.072 0.000 1.261 343 N HN 0.445 nan 8.380 nan 0.000 0.504 344 K N 2.374 122.803 120.400 0.049 0.000 2.472 344 K HA 0.101 4.410 4.320 -0.020 0.000 0.280 344 K C -1.735 174.897 176.600 0.052 0.000 1.028 344 K CA -0.745 55.580 56.287 0.063 0.000 1.045 344 K CB 0.503 33.032 32.500 0.049 0.000 0.902 344 K HN 0.207 nan 8.250 nan 0.000 0.478 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.124 63.100 0.040 0.000 0.800 345 P CB 0.000 31.726 31.700 0.043 0.000 0.726