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 2wgs_1_K DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.554 176.600 -0.077 0.000 0.988 4 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 4 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 5 T N -1.248 113.239 114.554 -0.111 0.000 2.950 5 T HA 0.424 4.767 4.350 -0.012 0.000 0.288 5 T C -2.139 172.369 174.700 -0.320 0.000 1.035 5 T CA -2.088 59.910 62.100 -0.169 0.000 1.028 5 T CB 1.727 70.514 68.868 -0.135 0.000 1.109 5 T HN 0.086 nan 8.240 nan 0.000 0.514 6 P HA -0.142 nan 4.420 nan 0.000 0.216 6 P C 1.175 178.049 177.300 -0.709 0.000 1.157 6 P CA 1.212 63.649 63.100 -1.106 0.000 0.880 6 P CB -0.007 30.965 31.700 -1.214 0.000 0.791 7 D N -0.855 119.391 120.400 -0.257 0.000 2.144 7 D HA -0.155 4.478 4.640 -0.012 0.000 0.199 7 D C 1.481 177.761 176.300 -0.033 0.000 0.984 7 D CA 1.053 55.055 54.000 0.003 0.000 0.834 7 D CB -0.549 40.266 40.800 0.024 0.000 0.955 7 D HN 0.213 nan 8.370 nan 0.000 0.465 8 D N 0.472 120.810 120.400 -0.103 0.000 2.133 8 D HA -0.121 4.511 4.640 -0.012 0.000 0.195 8 D C 2.324 178.582 176.300 -0.069 0.000 0.997 8 D CA 0.579 54.535 54.000 -0.073 0.000 0.840 8 D CB -0.176 40.572 40.800 -0.086 0.000 0.947 8 D HN 0.117 nan 8.370 nan 0.000 0.452 9 V N 0.847 120.667 119.914 -0.158 0.000 2.307 9 V HA -0.220 3.893 4.120 -0.012 0.000 0.245 9 V C 2.239 178.335 176.094 0.005 0.000 1.045 9 V CA 1.251 63.487 62.300 -0.106 0.000 1.024 9 V CB -0.638 31.125 31.823 -0.100 0.000 0.651 9 V HN 0.026 nan 8.190 nan 0.000 0.449 10 F N 0.727 120.753 119.950 0.125 0.000 2.171 10 F HA -0.118 4.401 4.527 -0.012 0.000 0.300 10 F C 2.367 178.211 175.800 0.073 0.000 1.090 10 F CA 1.657 59.732 58.000 0.125 0.000 1.293 10 F CB -0.688 38.335 39.000 0.038 0.000 1.013 10 F HN 0.089 nan 8.300 nan 0.000 0.486 11 K N 0.405 120.922 120.400 0.196 0.000 2.057 11 K HA -0.171 4.142 4.320 -0.012 0.000 0.206 11 K C 2.161 178.807 176.600 0.077 0.000 1.050 11 K CA 1.011 57.363 56.287 0.109 0.000 0.935 11 K CB -0.418 32.118 32.500 0.061 0.000 0.715 11 K HN 0.217 nan 8.250 nan 0.000 0.439 12 L N 1.206 122.464 121.223 0.058 0.000 2.017 12 L HA -0.110 4.222 4.340 -0.012 0.000 0.208 12 L C 2.236 179.136 176.870 0.049 0.000 1.073 12 L CA 2.102 56.961 54.840 0.032 0.000 0.745 12 L CB -0.729 41.331 42.059 0.002 0.000 0.894 12 L HN 0.228 nan 8.230 nan 0.000 0.432 13 A N -0.696 122.183 122.820 0.098 0.000 1.883 13 A HA -0.287 4.026 4.320 -0.012 0.000 0.217 13 A C 2.477 180.117 177.584 0.092 0.000 1.186 13 A CA 2.184 54.287 52.037 0.110 0.000 0.624 13 A CB -0.640 18.498 19.000 0.230 0.000 0.822 13 A HN 0.494 nan 8.150 nan 0.000 0.444 14 K N -0.795 119.671 120.400 0.109 0.000 2.025 14 K HA -0.166 4.147 4.320 -0.012 0.000 0.207 14 K C 1.510 178.134 176.600 0.041 0.000 1.049 14 K CA 1.543 57.873 56.287 0.072 0.000 0.933 14 K CB -0.184 32.360 32.500 0.074 0.000 0.714 14 K HN 0.378 nan 8.250 nan 0.000 0.438 15 D N 0.769 121.191 120.400 0.037 0.000 2.144 15 D HA -0.141 4.491 4.640 -0.012 0.000 0.199 15 D C 1.519 177.825 176.300 0.010 0.000 0.984 15 D CA 1.077 55.089 54.000 0.019 0.000 0.834 15 D CB 0.019 40.828 40.800 0.014 0.000 0.955 15 D HN 0.216 nan 8.370 nan 0.000 0.465 16 E N 0.240 120.445 120.200 0.009 0.000 2.489 16 E HA 0.011 4.354 4.350 -0.012 0.000 0.193 16 E C 0.105 176.702 176.600 -0.005 0.000 1.057 16 E CA 0.001 56.400 56.400 -0.002 0.000 0.866 16 E CB 0.253 29.948 29.700 -0.008 0.000 0.916 16 E HN 0.263 nan 8.360 nan 0.000 0.500 17 K N 0.272 120.673 120.400 0.001 0.000 3.150 17 K HA -0.141 4.172 4.320 -0.012 0.000 0.267 17 K C -0.491 176.093 176.600 -0.026 0.000 1.028 17 K CA 0.025 56.307 56.287 -0.009 0.000 0.753 17 K CB -1.599 30.893 32.500 -0.013 0.000 1.288 17 K HN -0.065 nan 8.250 nan 0.000 0.473 18 V N 1.219 121.122 119.914 -0.018 0.000 2.599 18 V HA -0.083 4.030 4.120 -0.012 0.000 0.300 18 V C 1.759 177.799 176.094 -0.089 0.000 1.034 18 V CA 0.760 63.037 62.300 -0.039 0.000 1.115 18 V CB 1.408 33.220 31.823 -0.019 0.000 0.934 18 V HN 0.431 nan 8.190 nan 0.000 0.485 19 E N 2.884 122.977 120.200 -0.178 0.000 2.251 19 E HA 0.085 4.428 4.350 -0.012 0.000 0.194 19 E C -0.622 175.621 176.600 -0.596 0.000 0.964 19 E CA 0.352 56.497 56.400 -0.425 0.000 0.868 19 E CB 0.462 29.824 29.700 -0.563 0.000 0.828 19 E HN 0.705 nan 8.360 nan 0.000 0.481 20 Y N -0.983 119.321 120.300 0.007 0.000 2.553 20 Y HA 0.429 4.972 4.550 -0.012 0.000 0.347 20 Y C -0.590 175.274 175.900 -0.060 0.000 1.019 20 Y CA -1.147 56.950 58.100 -0.006 0.000 1.032 20 Y CB 1.862 40.325 38.460 0.004 0.000 1.284 20 Y HN -0.345 nan 8.280 nan 0.000 0.466 21 V N 1.766 121.735 119.914 0.091 0.000 2.495 21 V HA 0.302 4.415 4.120 -0.012 0.000 0.298 21 V C -1.031 175.002 176.094 -0.101 0.000 1.031 21 V CA -0.802 61.434 62.300 -0.107 0.000 0.871 21 V CB 1.763 33.396 31.823 -0.318 0.000 0.988 21 V HN 0.690 nan 8.190 nan 0.000 0.432 22 D N 3.210 123.534 120.400 -0.126 0.000 2.359 22 D HA 0.384 5.016 4.640 -0.012 0.000 0.230 22 D C -0.440 175.717 176.300 -0.239 0.000 1.118 22 D CA -0.084 53.827 54.000 -0.149 0.000 0.844 22 D CB 1.574 42.328 40.800 -0.076 0.000 1.059 22 D HN 0.279 nan 8.370 nan 0.000 0.493 23 V N 5.812 125.416 119.914 -0.516 0.000 2.372 23 V HA 0.292 4.405 4.120 -0.012 0.000 0.261 23 V C 0.623 176.403 176.094 -0.524 0.000 1.055 23 V CA -0.274 61.550 62.300 -0.793 0.000 0.930 23 V CB 0.177 30.969 31.823 -1.718 0.000 1.031 23 V HN 0.398 nan 8.190 nan 0.000 0.479 24 R N 5.220 125.625 120.500 -0.158 0.000 2.532 24 R HA 0.780 5.113 4.340 -0.012 0.000 0.295 24 R C -0.899 175.454 176.300 0.089 0.000 0.968 24 R CA -0.416 55.619 56.100 -0.108 0.000 0.916 24 R CB 1.956 32.167 30.300 -0.148 0.000 1.124 24 R HN 0.696 nan 8.270 nan 0.000 0.463 25 F N -1.523 118.359 119.950 -0.113 0.000 2.631 25 F HA 0.514 5.034 4.527 -0.012 0.000 0.308 25 F C -0.842 174.915 175.800 -0.072 0.000 1.097 25 F CA -1.406 56.539 58.000 -0.092 0.000 0.952 25 F CB 0.803 39.763 39.000 -0.067 0.000 1.307 25 F HN 0.404 nan 8.300 nan 0.000 0.450 26 C N 3.391 122.700 119.300 0.014 0.000 2.350 26 C HA 0.561 5.014 4.460 -0.012 0.000 0.348 26 C C -0.170 174.854 174.990 0.056 0.000 1.260 26 C CA -0.313 58.685 59.018 -0.033 0.000 1.966 26 C CB -0.292 27.401 27.740 -0.078 0.000 2.380 26 C HN 0.962 nan 8.230 nan 0.000 0.535 27 D N 3.641 124.061 120.400 0.033 0.000 2.423 27 D HA 0.100 4.733 4.640 -0.012 0.000 0.255 27 D C 0.914 177.267 176.300 0.089 0.000 1.174 27 D CA -0.684 53.370 54.000 0.091 0.000 1.008 27 D CB 0.385 41.225 40.800 0.067 0.000 1.101 27 D HN 0.361 nan 8.370 nan 0.000 0.516 28 L N 0.449 121.722 121.223 0.084 0.000 1.970 28 L HA -0.038 4.294 4.340 -0.012 0.000 0.212 28 L C -0.859 176.117 176.870 0.177 0.000 1.071 28 L CA 1.901 56.810 54.840 0.115 0.000 0.751 28 L CB -1.562 40.520 42.059 0.038 0.000 0.889 28 L HN 0.478 nan 8.230 nan 0.000 0.432 29 P HA -0.023 nan 4.420 nan 0.000 0.220 29 P C 0.716 178.108 177.300 0.153 0.000 1.148 29 P CA 1.949 65.068 63.100 0.032 0.000 0.803 29 P CB 0.018 31.683 31.700 -0.059 0.000 0.782 30 G N -1.793 107.077 108.800 0.117 0.000 2.200 30 G HA2 -0.094 3.858 3.960 -0.012 0.000 0.145 30 G HA3 -0.094 3.858 3.960 -0.012 0.000 0.145 30 G C -0.158 174.774 174.900 0.054 0.000 1.021 30 G CA -0.541 44.626 45.100 0.112 0.000 0.720 30 G HN 0.127 nan 8.290 nan 0.000 0.494 31 I N 2.342 122.928 120.570 0.028 0.000 2.365 31 I HA 0.424 4.587 4.170 -0.012 0.000 0.291 31 I C 0.745 176.826 176.117 -0.059 0.000 1.004 31 I CA -0.585 60.707 61.300 -0.014 0.000 1.311 31 I CB 1.125 39.117 38.000 -0.013 0.000 1.401 31 I HN -0.019 nan 8.210 nan 0.000 0.491 32 M N 5.524 125.067 119.600 -0.095 0.000 2.217 32 M HA 0.197 4.670 4.480 -0.012 0.000 0.354 32 M C 0.172 176.309 176.300 -0.272 0.000 1.225 32 M CA -0.113 55.077 55.300 -0.183 0.000 1.137 32 M CB 0.498 32.987 32.600 -0.186 0.000 1.576 32 M HN 0.436 nan 8.290 nan 0.000 0.461 33 Q N 2.489 121.990 119.800 -0.498 0.000 2.215 33 Q HA 0.612 4.945 4.340 -0.012 0.000 0.256 33 Q C -0.610 175.042 176.000 -0.580 0.000 0.972 33 Q CA -0.457 54.978 55.803 -0.614 0.000 0.889 33 Q CB 2.077 30.138 28.738 -1.129 0.000 1.281 33 Q HN 0.892 nan 8.270 nan 0.000 0.456 34 H N -1.677 117.111 119.070 -0.471 0.000 3.042 34 H HA 0.727 5.276 4.556 -0.012 0.000 0.346 34 H C -1.307 173.944 175.328 -0.128 0.000 1.294 34 H CA -1.013 54.829 56.048 -0.344 0.000 1.141 34 H CB 1.171 30.753 29.762 -0.301 0.000 1.872 34 H HN 0.512 nan 8.280 nan 0.000 0.541 35 F N -0.860 118.855 119.950 -0.391 0.000 2.650 35 F HA 0.821 5.340 4.527 -0.013 0.000 0.320 35 F C -1.469 174.149 175.800 -0.302 0.000 1.091 35 F CA -1.022 56.698 58.000 -0.465 0.000 0.962 35 F CB 1.930 40.623 39.000 -0.511 0.000 1.363 35 F HN 0.635 nan 8.300 nan 0.000 0.482 36 T N 2.726 117.250 114.554 -0.051 0.000 2.863 36 T HA 0.703 5.046 4.350 -0.012 0.000 0.285 36 T C -0.544 174.178 174.700 0.036 0.000 1.009 36 T CA -0.543 61.505 62.100 -0.086 0.000 0.989 36 T CB 1.614 70.401 68.868 -0.135 0.000 1.004 36 T HN 0.798 nan 8.240 nan 0.000 0.455 37 I N 0.146 120.747 120.570 0.053 0.000 2.846 37 I HA 0.763 4.926 4.170 -0.012 0.000 0.307 37 I C -2.840 173.422 176.117 0.241 0.000 1.053 37 I CA -3.365 58.023 61.300 0.147 0.000 1.050 37 I CB 2.292 40.394 38.000 0.170 0.000 1.239 37 I HN 0.286 nan 8.210 nan 0.000 0.439 38 P HA 0.121 nan 4.420 nan 0.000 0.271 38 P C 0.388 177.819 177.300 0.219 0.000 1.218 38 P CA -0.164 63.134 63.100 0.330 0.000 0.780 38 P CB 1.388 33.232 31.700 0.240 0.000 0.901 39 A N 3.151 126.054 122.820 0.139 0.000 1.940 39 A HA -0.188 4.124 4.320 -0.012 0.000 0.219 39 A C 2.128 179.830 177.584 0.195 0.000 1.176 39 A CA 2.253 54.378 52.037 0.145 0.000 0.631 39 A CB -1.754 17.277 19.000 0.053 0.000 0.814 39 A HN 0.655 nan 8.150 nan 0.000 0.446 40 S N -0.566 115.210 115.700 0.127 0.000 2.493 40 S HA 0.166 4.629 4.470 -0.012 0.000 0.243 40 S C 1.377 176.054 174.600 0.127 0.000 0.991 40 S CA 1.042 59.307 58.200 0.108 0.000 0.957 40 S CB -0.349 62.892 63.200 0.068 0.000 0.756 40 S HN 0.992 nan 8.310 nan 0.000 0.521 41 A N -0.064 122.863 122.820 0.178 0.000 2.430 41 A HA 0.513 4.825 4.320 -0.012 0.000 0.243 41 A C 0.102 177.841 177.584 0.258 0.000 1.254 41 A CA -0.551 51.591 52.037 0.176 0.000 0.914 41 A CB -0.240 18.859 19.000 0.164 0.000 0.998 41 A HN 0.499 nan 8.150 nan 0.000 0.515 42 F N 2.639 122.675 119.950 0.144 0.000 2.334 42 F HA 0.486 5.006 4.527 -0.012 0.000 0.365 42 F C -0.343 175.628 175.800 0.285 0.000 1.124 42 F CA -1.428 56.706 58.000 0.224 0.000 1.166 42 F CB 0.229 39.371 39.000 0.236 0.000 1.355 42 F HN 0.376 nan 8.300 nan 0.000 0.532 43 D N 2.947 123.276 120.400 -0.118 0.000 2.837 43 D HA 0.276 4.909 4.640 -0.012 0.000 0.294 43 D C 0.578 176.850 176.300 -0.048 0.000 1.158 43 D CA -0.689 53.181 54.000 -0.217 0.000 1.073 43 D CB 0.693 41.401 40.800 -0.153 0.000 1.419 43 D HN 0.191 nan 8.370 nan 0.000 0.584 44 K N -0.344 119.993 120.400 -0.106 0.000 2.147 44 K HA -0.102 4.211 4.320 -0.012 0.000 0.205 44 K C 1.843 178.532 176.600 0.149 0.000 1.049 44 K CA 1.654 58.012 56.287 0.118 0.000 0.936 44 K CB -0.312 32.181 32.500 -0.011 0.000 0.722 44 K HN 0.512 nan 8.250 nan 0.000 0.446 45 S N 0.517 116.254 115.700 0.062 0.000 2.500 45 S HA -0.068 4.395 4.470 -0.012 0.000 0.239 45 S C 1.980 176.625 174.600 0.075 0.000 0.989 45 S CA 0.772 59.009 58.200 0.061 0.000 0.951 45 S CB -0.377 62.843 63.200 0.034 0.000 0.759 45 S HN -0.004 nan 8.310 nan 0.000 0.523 46 V N 0.466 120.424 119.914 0.074 0.000 2.379 46 V HA -0.020 4.093 4.120 -0.012 0.000 0.245 46 V C 2.105 178.175 176.094 -0.040 0.000 1.044 46 V CA 1.594 63.912 62.300 0.030 0.000 1.036 46 V CB -0.964 30.836 31.823 -0.038 0.000 0.664 46 V HN 0.475 nan 8.190 nan 0.000 0.453 47 F N 0.475 120.430 119.950 0.008 0.000 2.259 47 F HA -0.081 4.439 4.527 -0.012 0.000 0.298 47 F C 2.252 178.054 175.800 0.004 0.000 1.088 47 F CA 1.414 59.412 58.000 -0.003 0.000 1.358 47 F CB -0.285 38.699 39.000 -0.026 0.000 1.040 47 F HN 0.211 nan 8.300 nan 0.000 0.505 48 D N -0.199 120.307 120.400 0.177 0.000 2.144 48 D HA -0.085 4.548 4.640 -0.012 0.000 0.207 48 D C 1.556 177.880 176.300 0.041 0.000 0.970 48 D CA 1.349 55.404 54.000 0.091 0.000 0.853 48 D CB -0.363 40.480 40.800 0.072 0.000 1.007 48 D HN 0.218 nan 8.370 nan 0.000 0.469 49 D N -0.246 120.179 120.400 0.041 0.000 2.324 49 D HA 0.241 4.874 4.640 -0.012 0.000 0.212 49 D C 1.396 177.708 176.300 0.019 0.000 0.984 49 D CA 0.897 54.909 54.000 0.020 0.000 0.885 49 D CB 0.618 41.432 40.800 0.023 0.000 0.996 49 D HN 0.268 nan 8.370 nan 0.000 0.505 50 G N 0.229 109.056 108.800 0.047 0.000 2.728 50 G HA2 -0.156 3.797 3.960 -0.012 0.000 0.294 50 G HA3 -0.156 3.797 3.960 -0.012 0.000 0.294 50 G C -1.009 173.949 174.900 0.097 0.000 1.342 50 G CA -0.702 44.448 45.100 0.084 0.000 0.866 50 G HN 0.172 nan 8.290 nan 0.000 0.534 51 L N 0.399 121.694 121.223 0.121 0.000 2.322 51 L HA 0.720 5.052 4.340 -0.012 0.000 0.281 51 L C 0.927 177.841 176.870 0.075 0.000 1.014 51 L CA -0.593 54.312 54.840 0.107 0.000 0.815 51 L CB 1.862 43.996 42.059 0.126 0.000 1.247 51 L HN 1.173 nan 8.230 nan 0.000 0.421 52 A N 3.183 126.035 122.820 0.052 0.000 2.354 52 A HA 0.692 5.005 4.320 -0.012 0.000 0.269 52 A C -1.109 176.506 177.584 0.052 0.000 1.109 52 A CA -0.017 52.024 52.037 0.008 0.000 0.800 52 A CB 0.496 19.477 19.000 -0.033 0.000 1.045 52 A HN 0.526 nan 8.150 nan 0.000 0.489 53 F N 0.762 120.576 119.950 -0.227 0.000 2.628 53 F HA 0.353 4.872 4.527 -0.013 0.000 0.309 53 F C -0.464 175.163 175.800 -0.288 0.000 1.108 53 F CA -0.983 56.815 58.000 -0.337 0.000 0.971 53 F CB 1.586 40.321 39.000 -0.442 0.000 1.279 53 F HN 0.724 nan 8.300 nan 0.000 0.441 54 D N 2.416 122.248 120.400 -0.948 0.000 2.586 54 D HA 0.235 4.867 4.640 -0.012 0.000 0.234 54 D C 1.154 177.172 176.300 -0.470 0.000 1.132 54 D CA 1.411 55.017 54.000 -0.658 0.000 0.860 54 D CB 1.112 41.486 40.800 -0.710 0.000 1.159 54 D HN 0.754 nan 8.370 nan 0.000 0.490 55 G N 2.137 110.742 108.800 -0.326 0.000 2.985 55 G HA2 -0.095 3.858 3.960 -0.012 0.000 0.209 55 G HA3 -0.095 3.858 3.960 -0.012 0.000 0.209 55 G C 1.213 175.930 174.900 -0.304 0.000 1.165 55 G CA 0.239 45.162 45.100 -0.295 0.000 0.776 55 G HN 0.484 nan 8.290 nan 0.000 0.541 56 S N -0.091 115.445 115.700 -0.273 0.000 2.486 56 S HA 0.035 4.498 4.470 -0.012 0.000 0.220 56 S C 2.433 176.919 174.600 -0.190 0.000 1.011 56 S CA 1.182 59.224 58.200 -0.264 0.000 0.921 56 S CB 0.011 63.098 63.200 -0.187 0.000 0.785 56 S HN 0.250 nan 8.310 nan 0.000 0.517 57 S N 1.512 117.115 115.700 -0.161 0.000 2.377 57 S HA 0.179 4.641 4.470 -0.012 0.000 0.223 57 S C 1.664 176.364 174.600 0.166 0.000 1.030 57 S CA 0.817 59.015 58.200 -0.004 0.000 0.970 57 S CB -0.316 62.831 63.200 -0.088 0.000 0.830 57 S HN 0.495 nan 8.310 nan 0.000 0.473 58 I N 1.230 121.833 120.570 0.056 0.000 2.439 58 I HA -0.093 4.070 4.170 -0.012 0.000 0.251 58 I C 2.509 178.644 176.117 0.030 0.000 1.139 58 I CA 1.010 62.297 61.300 -0.022 0.000 1.438 58 I CB -0.126 37.699 38.000 -0.292 0.000 1.085 58 I HN 0.165 nan 8.210 nan 0.000 0.427 59 R N 0.217 120.637 120.500 -0.132 0.000 2.210 59 R HA 0.093 4.426 4.340 -0.012 0.000 0.203 59 R C 1.678 177.916 176.300 -0.103 0.000 1.010 59 R CA 0.789 56.767 56.100 -0.204 0.000 1.008 59 R CB 0.103 30.022 30.300 -0.635 0.000 0.923 59 R HN 0.467 nan 8.270 nan 0.000 0.469 60 G N 0.880 109.652 108.800 -0.047 0.000 2.225 60 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.254 60 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.254 60 G C 0.123 175.118 174.900 0.159 0.000 0.988 60 G CA 0.573 45.732 45.100 0.099 0.000 0.625 60 G HN 0.385 nan 8.290 nan 0.000 0.527 61 F N -0.699 119.310 119.950 0.098 0.000 2.611 61 F HA 0.940 5.460 4.527 -0.013 0.000 0.324 61 F C -0.041 175.790 175.800 0.051 0.000 1.061 61 F CA -1.688 56.361 58.000 0.083 0.000 0.954 61 F CB 0.879 39.938 39.000 0.098 0.000 1.301 61 F HN 0.070 nan 8.300 nan 0.000 0.482 68 D N 2.288 122.579 120.400 -0.181 0.000 2.304 68 D HA 0.615 5.248 4.640 -0.012 0.000 0.250 68 D C -0.415 175.715 176.300 -0.283 0.000 1.107 68 D CA 0.355 54.215 54.000 -0.234 0.000 0.885 68 D CB 0.715 41.390 40.800 -0.210 0.000 1.192 68 D HN 0.231 nan 8.370 nan 0.000 0.436 69 M N 2.206 121.654 119.600 -0.254 0.000 2.598 69 M HA 0.434 4.907 4.480 -0.012 0.000 0.317 69 M C -0.999 175.210 176.300 -0.151 0.000 1.179 69 M CA -1.031 54.126 55.300 -0.239 0.000 0.936 69 M CB 1.642 34.070 32.600 -0.286 0.000 1.713 69 M HN 0.282 nan 8.290 nan 0.000 0.460 70 L N 2.672 123.835 121.223 -0.100 0.000 2.322 70 L HA 0.649 4.982 4.340 -0.012 0.000 0.281 70 L C -1.607 175.306 176.870 0.071 0.000 1.014 70 L CA -0.208 54.621 54.840 -0.018 0.000 0.815 70 L CB 1.180 43.227 42.059 -0.019 0.000 1.247 70 L HN 0.614 nan 8.230 nan 0.000 0.421 71 L N 6.107 127.387 121.223 0.096 0.000 2.333 71 L HA 0.547 4.880 4.340 -0.012 0.000 0.280 71 L C -0.949 176.170 176.870 0.416 0.000 1.004 71 L CA -0.468 54.495 54.840 0.205 0.000 0.820 71 L CB 1.660 43.699 42.059 -0.033 0.000 1.247 71 L HN 0.499 nan 8.230 nan 0.000 0.416 72 L N 5.456 126.970 121.223 0.485 0.000 2.341 72 L HA 0.567 4.900 4.340 -0.012 0.000 0.278 72 L C -2.229 174.647 176.870 0.009 0.000 1.005 72 L CA -1.771 53.236 54.840 0.279 0.000 0.818 72 L CB 2.378 44.543 42.059 0.176 0.000 1.259 72 L HN 0.324 nan 8.230 nan 0.000 0.418 73 P HA 0.075 nan 4.420 nan 0.000 0.278 73 P C -1.364 175.687 177.300 -0.416 0.000 1.238 73 P CA -0.308 62.065 63.100 -1.212 0.000 0.794 73 P CB 1.188 31.991 31.700 -1.496 0.000 0.955 74 D N 3.427 123.613 120.400 -0.357 0.000 2.427 74 D HA 0.170 4.802 4.640 -0.012 0.000 0.226 74 D C -1.497 174.785 176.300 -0.029 0.000 1.076 74 D CA -2.607 51.386 54.000 -0.012 0.000 0.849 74 D CB 1.064 41.848 40.800 -0.025 0.000 1.052 74 D HN 0.104 nan 8.370 nan 0.000 0.515 75 P HA -0.158 nan 4.420 nan 0.000 0.219 75 P C 1.005 178.279 177.300 -0.044 0.000 1.146 75 P CA 0.755 63.917 63.100 0.104 0.000 0.808 75 P CB 0.581 32.339 31.700 0.098 0.000 0.779 76 E N 0.468 120.609 120.200 -0.097 0.000 2.338 76 E HA -0.111 4.232 4.350 -0.012 0.000 0.197 76 E C 1.594 178.031 176.600 -0.272 0.000 1.007 76 E CA 1.481 57.729 56.400 -0.254 0.000 0.849 76 E CB -0.880 28.491 29.700 -0.549 0.000 0.774 76 E HN 0.287 nan 8.360 nan 0.000 0.506 77 T N -2.691 111.743 114.554 -0.200 0.000 3.086 77 T HA 0.407 4.750 4.350 -0.012 0.000 0.250 77 T C 0.722 175.329 174.700 -0.154 0.000 1.074 77 T CA 0.074 62.068 62.100 -0.177 0.000 0.988 77 T CB 0.144 68.928 68.868 -0.141 0.000 0.988 77 T HN 0.177 nan 8.240 nan 0.000 0.530 78 A N 2.422 125.159 122.820 -0.138 0.000 2.492 78 A HA 0.606 4.919 4.320 -0.012 0.000 0.254 78 A C 0.208 177.722 177.584 -0.117 0.000 1.091 78 A CA -0.345 51.620 52.037 -0.121 0.000 0.768 78 A CB 0.124 19.071 19.000 -0.088 0.000 1.028 78 A HN 0.401 nan 8.150 nan 0.000 0.498 79 R N 2.051 122.485 120.500 -0.110 0.000 2.604 79 R HA 0.308 4.641 4.340 -0.012 0.000 0.270 79 R C -1.202 175.052 176.300 -0.076 0.000 1.052 79 R CA -0.936 55.109 56.100 -0.091 0.000 0.902 79 R CB 1.030 31.279 30.300 -0.084 0.000 1.233 79 R HN 0.605 nan 8.270 nan 0.000 0.455 80 I N 2.065 122.597 120.570 -0.064 0.000 2.533 80 I HA 0.002 4.164 4.170 -0.012 0.000 0.284 80 I C 0.871 176.955 176.117 -0.054 0.000 1.109 80 I CA -0.055 61.211 61.300 -0.056 0.000 1.412 80 I CB 0.148 38.116 38.000 -0.054 0.000 1.396 80 I HN 0.375 nan 8.210 nan 0.000 0.543 81 D N 9.651 130.033 120.400 -0.030 0.000 2.371 81 D HA 0.109 4.741 4.640 -0.012 0.000 0.256 81 D C -1.635 174.595 176.300 -0.118 0.000 1.193 81 D CA -1.203 52.798 54.000 0.001 0.000 0.881 81 D CB 1.684 42.541 40.800 0.096 0.000 1.143 81 D HN 0.300 nan 8.370 nan 0.000 0.473 82 P HA 0.073 nan 4.420 nan 0.000 0.249 82 P C 0.470 177.453 177.300 -0.529 0.000 1.229 82 P CA 0.238 63.026 63.100 -0.519 0.000 0.788 82 P CB 0.071 31.335 31.700 -0.727 0.000 1.072 83 F N -0.668 119.309 119.950 0.044 0.000 2.637 83 F HA 0.321 4.842 4.527 -0.011 0.000 0.284 83 F C 1.417 177.247 175.800 0.049 0.000 1.105 83 F CA -0.495 57.522 58.000 0.028 0.000 1.356 83 F CB -0.386 38.603 39.000 -0.017 0.000 1.096 83 F HN -0.294 nan 8.300 nan 0.000 0.616 84 R N 1.250 121.882 120.500 0.220 0.000 2.401 84 R HA 0.385 4.718 4.340 -0.012 0.000 0.299 84 R C 1.274 177.650 176.300 0.126 0.000 1.064 84 R CA 0.369 56.572 56.100 0.172 0.000 1.000 84 R CB 0.976 31.373 30.300 0.162 0.000 0.973 84 R HN 0.230 nan 8.270 nan 0.000 0.438 85 A N 4.485 127.378 122.820 0.122 0.000 1.883 85 A HA -0.064 4.248 4.320 -0.012 0.000 0.217 85 A C 0.917 178.558 177.584 0.096 0.000 1.186 85 A CA 1.523 53.619 52.037 0.098 0.000 0.624 85 A CB -0.464 18.592 19.000 0.093 0.000 0.822 85 A HN 0.776 nan 8.150 nan 0.000 0.444 86 A N -0.102 122.799 122.820 0.135 0.000 2.450 86 A HA 0.444 4.756 4.320 -0.012 0.000 0.255 86 A C 0.263 177.918 177.584 0.119 0.000 1.096 86 A CA -0.307 51.822 52.037 0.153 0.000 0.778 86 A CB -0.079 19.121 19.000 0.334 0.000 1.031 86 A HN 0.295 nan 8.150 nan 0.000 0.494 87 K N 2.023 122.447 120.400 0.040 0.000 2.419 87 K HA 0.243 4.555 4.320 -0.012 0.000 0.282 87 K C -0.413 176.201 176.600 0.025 0.000 1.056 87 K CA 0.940 57.236 56.287 0.015 0.000 1.035 87 K CB -0.045 32.444 32.500 -0.019 0.000 0.921 87 K HN 0.663 nan 8.250 nan 0.000 0.472 88 T N 4.549 119.128 114.554 0.041 0.000 2.886 88 T HA 0.378 4.721 4.350 -0.012 0.000 0.292 88 T C -1.393 173.302 174.700 -0.009 0.000 1.012 88 T CA -0.745 61.386 62.100 0.052 0.000 0.982 88 T CB 1.065 69.995 68.868 0.103 0.000 1.018 88 T HN 0.379 nan 8.240 nan 0.000 0.451 89 L N 3.931 125.123 121.223 -0.052 0.000 2.265 89 L HA 0.545 4.878 4.340 -0.012 0.000 0.289 89 L C -0.721 176.066 176.870 -0.138 0.000 1.033 89 L CA -0.461 54.314 54.840 -0.108 0.000 0.814 89 L CB 0.574 42.535 42.059 -0.163 0.000 1.203 89 L HN 0.437 nan 8.230 nan 0.000 0.423 90 N N 6.727 125.353 118.700 -0.124 0.000 2.434 90 N HA 0.532 5.265 4.740 -0.012 0.000 0.272 90 N C -0.920 174.507 175.510 -0.139 0.000 1.040 90 N CA -0.027 52.938 53.050 -0.141 0.000 0.956 90 N CB 1.408 39.793 38.487 -0.170 0.000 1.108 90 N HN 0.535 nan 8.380 nan 0.000 0.481 91 I N 1.106 121.617 120.570 -0.099 0.000 2.647 91 I HA 0.323 4.486 4.170 -0.012 0.000 0.295 91 I C -0.417 175.701 176.117 0.001 0.000 1.078 91 I CA -1.065 60.173 61.300 -0.103 0.000 1.048 91 I CB 1.903 39.794 38.000 -0.181 0.000 1.239 91 I HN 0.170 nan 8.210 nan 0.000 0.421 92 N N 4.207 122.841 118.700 -0.111 0.000 2.515 92 N HA 0.605 5.338 4.740 -0.012 0.000 0.279 92 N C -1.135 174.256 175.510 -0.199 0.000 1.164 92 N CA -0.042 52.973 53.050 -0.058 0.000 0.982 92 N CB 1.046 39.451 38.487 -0.136 0.000 1.170 92 N HN 0.344 nan 8.380 nan 0.000 0.474 93 F N 0.053 119.850 119.950 -0.255 0.000 2.593 93 F HA 0.526 5.045 4.527 -0.012 0.000 0.320 93 F C -0.288 175.313 175.800 -0.331 0.000 1.060 93 F CA -0.965 56.901 58.000 -0.224 0.000 0.940 93 F CB 1.315 40.262 39.000 -0.088 0.000 1.268 93 F HN 0.215 nan 8.300 nan 0.000 0.475 94 F N 0.995 121.052 119.950 0.179 0.000 2.425 94 F HA 0.585 5.105 4.527 -0.012 0.000 0.331 94 F C -0.220 175.642 175.800 0.103 0.000 1.085 94 F CA -1.096 56.950 58.000 0.076 0.000 1.028 94 F CB 1.340 40.379 39.000 0.065 0.000 1.177 94 F HN -0.082 nan 8.300 nan 0.000 0.487 95 V N 3.428 123.433 119.914 0.152 0.000 2.383 95 V HA 0.289 4.402 4.120 -0.012 0.000 0.275 95 V C -0.157 175.904 176.094 -0.054 0.000 1.036 95 V CA -0.514 61.828 62.300 0.070 0.000 0.889 95 V CB 0.459 32.329 31.823 0.078 0.000 0.985 95 V HN 0.669 nan 8.190 nan 0.000 0.459 96 H N 1.941 121.042 119.070 0.052 0.000 2.679 96 H HA 0.328 4.877 4.556 -0.012 0.000 0.367 96 H C -0.805 174.489 175.328 -0.057 0.000 1.162 96 H CA -0.771 55.293 56.048 0.027 0.000 1.181 96 H CB 2.433 32.206 29.762 0.018 0.000 1.693 96 H HN 0.739 nan 8.280 nan 0.000 0.538 97 D N 2.135 122.575 120.400 0.067 0.000 2.390 97 D HA 0.042 4.674 4.640 -0.012 0.000 0.249 97 D C -1.567 174.644 176.300 -0.148 0.000 1.144 97 D CA -1.284 52.676 54.000 -0.068 0.000 0.880 97 D CB 1.389 42.204 40.800 0.024 0.000 1.182 97 D HN 0.160 nan 8.370 nan 0.000 0.451 98 P HA -0.084 nan 4.420 nan 0.000 0.216 98 P C 0.729 177.841 177.300 -0.313 0.000 1.153 98 P CA 1.028 63.875 63.100 -0.421 0.000 0.844 98 P CB 0.018 31.330 31.700 -0.647 0.000 0.787 99 F N 0.147 120.101 119.950 0.006 0.000 2.084 99 F HA -0.090 4.430 4.527 -0.012 0.000 0.296 99 F C 2.376 178.185 175.800 0.014 0.000 1.111 99 F CA 1.801 59.805 58.000 0.006 0.000 1.224 99 F CB -2.509 36.492 39.000 0.003 0.000 0.991 99 F HN -0.057 nan 8.300 nan 0.000 0.471 100 T N -2.335 112.343 114.554 0.207 0.000 3.081 100 T HA 0.149 4.492 4.350 -0.012 0.000 0.255 100 T C 1.238 175.993 174.700 0.091 0.000 1.113 100 T CA 0.317 62.501 62.100 0.140 0.000 1.082 100 T CB -0.437 68.517 68.868 0.144 0.000 0.939 100 T HN 0.323 nan 8.240 nan 0.000 0.506 101 L N -0.496 120.769 121.223 0.070 0.000 4.625 101 L HA -0.151 4.182 4.340 -0.012 0.000 0.428 101 L C -0.175 176.816 176.870 0.201 0.000 1.129 101 L CA 0.477 55.357 54.840 0.067 0.000 0.978 101 L CB -1.523 40.530 42.059 -0.010 0.000 2.043 101 L HN 0.416 nan 8.230 nan 0.000 0.847 102 E N 0.995 121.298 120.200 0.172 0.000 2.384 102 E HA 0.199 4.542 4.350 -0.012 0.000 0.266 102 E C -1.970 174.719 176.600 0.148 0.000 1.012 102 E CA -1.764 54.730 56.400 0.157 0.000 0.901 102 E CB 0.450 30.212 29.700 0.104 0.000 0.967 102 E HN 0.036 nan 8.360 nan 0.000 0.435 103 P HA -0.080 nan 4.420 nan 0.000 0.263 103 P C -0.428 176.828 177.300 -0.073 0.000 1.195 103 P CA 0.096 63.031 63.100 -0.276 0.000 0.762 103 P CB -0.050 31.504 31.700 -0.243 0.000 0.799 104 Y N 3.667 123.849 120.300 -0.196 0.000 2.650 104 Y HA -0.011 4.531 4.550 -0.012 0.000 0.331 104 Y C 1.544 177.389 175.900 -0.092 0.000 1.165 104 Y CA -0.153 57.887 58.100 -0.100 0.000 1.473 104 Y CB 0.252 38.661 38.460 -0.085 0.000 1.224 104 Y HN 0.439 nan 8.280 nan 0.000 0.533 105 S N 4.743 120.243 115.700 -0.334 0.000 2.507 105 S HA -0.067 4.396 4.470 -0.012 0.000 0.235 105 S C 1.233 175.506 174.600 -0.546 0.000 0.988 105 S CA 0.911 58.889 58.200 -0.370 0.000 0.944 105 S CB -0.164 62.918 63.200 -0.197 0.000 0.762 105 S HN 0.838 nan 8.310 nan 0.000 0.526 106 R N 0.760 120.637 120.500 -1.039 0.000 2.432 106 R HA 0.240 4.573 4.340 -0.012 0.000 0.260 106 R C -0.570 175.473 176.300 -0.429 0.000 0.935 106 R CA 0.041 55.728 56.100 -0.689 0.000 1.080 106 R CB 0.098 30.060 30.300 -0.564 0.000 1.155 106 R HN 0.342 nan 8.270 nan 0.000 0.531 107 D N 1.603 121.775 120.400 -0.380 0.000 2.336 107 D HA 0.089 4.722 4.640 -0.012 0.000 0.249 107 D C -1.731 174.452 176.300 -0.196 0.000 1.213 107 D CA -2.483 51.448 54.000 -0.116 0.000 0.870 107 D CB 1.649 42.456 40.800 0.011 0.000 1.076 107 D HN -0.160 nan 8.370 nan 0.000 0.483 108 P HA -0.141 nan 4.420 nan 0.000 0.217 108 P C 1.202 178.280 177.300 -0.370 0.000 1.148 108 P CA 1.118 64.066 63.100 -0.253 0.000 0.828 108 P CB 0.234 31.848 31.700 -0.144 0.000 0.783 109 R N -0.948 119.250 120.500 -0.504 0.000 2.075 109 R HA -0.071 4.262 4.340 -0.012 0.000 0.232 109 R C 1.972 178.264 176.300 -0.013 0.000 1.126 109 R CA 1.214 57.036 56.100 -0.464 0.000 0.963 109 R CB -0.834 29.111 30.300 -0.593 0.000 0.858 109 R HN 0.237 nan 8.270 nan 0.000 0.435 110 N N 1.065 119.780 118.700 0.025 0.000 2.149 110 N HA -0.140 4.592 4.740 -0.012 0.000 0.188 110 N C 1.863 177.290 175.510 -0.138 0.000 1.019 110 N CA 1.212 54.251 53.050 -0.018 0.000 0.857 110 N CB -0.211 38.210 38.487 -0.110 0.000 0.997 110 N HN 0.216 nan 8.380 nan 0.000 0.426 111 I N 0.956 121.382 120.570 -0.239 0.000 2.226 111 I HA -0.232 3.931 4.170 -0.012 0.000 0.245 111 I C 2.245 178.201 176.117 -0.268 0.000 1.100 111 I CA 1.034 62.110 61.300 -0.374 0.000 1.374 111 I CB -0.213 37.410 38.000 -0.629 0.000 1.057 111 I HN 0.070 nan 8.210 nan 0.000 0.413 112 A N 0.486 123.220 122.820 -0.143 0.000 1.930 112 A HA -0.213 4.099 4.320 -0.012 0.000 0.217 112 A C 2.423 180.003 177.584 -0.007 0.000 1.175 112 A CA 1.544 53.562 52.037 -0.031 0.000 0.627 112 A CB -0.556 18.513 19.000 0.114 0.000 0.815 112 A HN 0.337 nan 8.150 nan 0.000 0.443 113 R N -0.065 120.438 120.500 0.005 0.000 2.066 113 R HA -0.104 4.228 4.340 -0.012 0.000 0.232 113 R C 2.086 178.359 176.300 -0.046 0.000 1.131 113 R CA 1.727 57.817 56.100 -0.017 0.000 0.955 113 R CB -0.236 30.025 30.300 -0.065 0.000 0.851 113 R HN 0.470 nan 8.270 nan 0.000 0.432 114 K N -0.122 120.231 120.400 -0.079 0.000 2.103 114 K HA -0.130 4.183 4.320 -0.012 0.000 0.207 114 K C 2.057 178.658 176.600 0.001 0.000 1.048 114 K CA 1.362 57.611 56.287 -0.063 0.000 0.930 114 K CB -0.141 32.285 32.500 -0.123 0.000 0.716 114 K HN 0.245 nan 8.250 nan 0.000 0.444 115 A N 1.634 124.444 122.820 -0.017 0.000 1.902 115 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 115 A C 1.922 179.585 177.584 0.132 0.000 1.181 115 A CA 1.559 53.638 52.037 0.070 0.000 0.623 115 A CB -0.375 18.650 19.000 0.042 0.000 0.818 115 A HN 0.306 nan 8.150 nan 0.000 0.443 116 E N -0.249 119.995 120.200 0.073 0.000 2.072 116 E HA -0.172 4.171 4.350 -0.012 0.000 0.191 116 E C 1.800 178.431 176.600 0.052 0.000 0.985 116 E CA 1.110 57.546 56.400 0.060 0.000 0.801 116 E CB -0.195 29.515 29.700 0.017 0.000 0.750 116 E HN 0.543 nan 8.360 nan 0.000 0.452 117 N N 0.357 119.084 118.700 0.044 0.000 2.120 117 N HA -0.183 4.550 4.740 -0.012 0.000 0.188 117 N C 1.627 177.178 175.510 0.069 0.000 1.024 117 N CA 0.908 53.981 53.050 0.038 0.000 0.852 117 N CB -0.502 37.996 38.487 0.020 0.000 1.003 117 N HN 0.245 nan 8.380 nan 0.000 0.424 118 Y N 1.623 121.921 120.300 -0.003 0.000 2.128 118 Y HA -0.175 4.368 4.550 -0.012 0.000 0.284 118 Y C 2.296 178.211 175.900 0.025 0.000 1.154 118 Y CA 1.086 59.191 58.100 0.009 0.000 1.149 118 Y CB -0.695 37.770 38.460 0.009 0.000 0.976 118 Y HN -0.001 nan 8.280 nan 0.000 0.505 119 L N 0.612 121.825 121.223 -0.017 0.000 1.997 119 L HA -0.295 4.038 4.340 -0.012 0.000 0.216 119 L C 2.312 179.107 176.870 -0.126 0.000 1.074 119 L CA 2.267 57.058 54.840 -0.082 0.000 0.763 119 L CB -1.021 41.072 42.059 0.057 0.000 0.890 119 L HN 0.411 nan 8.230 nan 0.000 0.434 120 I N -0.538 119.994 120.570 -0.064 0.000 2.151 120 I HA -0.361 3.802 4.170 -0.012 0.000 0.243 120 I C 2.614 178.680 176.117 -0.086 0.000 1.080 120 I CA 1.771 63.041 61.300 -0.051 0.000 1.339 120 I CB -0.581 37.407 38.000 -0.020 0.000 1.039 120 I HN 0.570 nan 8.210 nan 0.000 0.409 121 S N -0.225 115.406 115.700 -0.116 0.000 2.469 121 S HA -0.166 4.297 4.470 -0.012 0.000 0.238 121 S C 1.912 176.408 174.600 -0.173 0.000 0.998 121 S CA 1.435 59.567 58.200 -0.115 0.000 0.957 121 S CB -0.942 62.215 63.200 -0.071 0.000 0.764 121 S HN 0.624 nan 8.310 nan 0.000 0.514 122 T N -3.154 111.231 114.554 -0.282 0.000 3.081 122 T HA 0.409 4.752 4.350 -0.012 0.000 0.255 122 T C 1.805 176.432 174.700 -0.122 0.000 1.113 122 T CA 0.892 62.843 62.100 -0.247 0.000 1.082 122 T CB -0.658 68.001 68.868 -0.349 0.000 0.939 122 T HN 1.177 nan 8.240 nan 0.000 0.506 123 G N 1.435 110.179 108.800 -0.092 0.000 2.189 123 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.267 123 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.267 123 G C 0.855 175.738 174.900 -0.029 0.000 0.975 123 G CA 0.541 45.613 45.100 -0.046 0.000 0.644 123 G HN 0.596 nan 8.290 nan 0.000 0.537 124 I N 0.623 121.171 120.570 -0.037 0.000 2.226 124 I HA 0.239 4.402 4.170 -0.012 0.000 0.245 124 I C 1.616 177.744 176.117 0.018 0.000 1.100 124 I CA 1.683 62.982 61.300 -0.002 0.000 1.374 124 I CB -0.254 37.752 38.000 0.009 0.000 1.057 124 I HN 0.691 nan 8.210 nan 0.000 0.413 125 A N 0.201 123.032 122.820 0.018 0.000 2.586 125 A HA 0.403 4.715 4.320 -0.012 0.000 0.290 125 A C -0.826 176.780 177.584 0.036 0.000 1.086 125 A CA -0.198 51.866 52.037 0.045 0.000 0.665 125 A CB 0.619 19.665 19.000 0.077 0.000 1.279 125 A HN 0.192 nan 8.150 nan 0.000 0.423 126 D N -1.185 119.249 120.400 0.057 0.000 2.449 126 D HA 0.290 4.922 4.640 -0.012 0.000 0.210 126 D C 0.181 176.489 176.300 0.012 0.000 1.094 126 D CA 0.814 54.835 54.000 0.036 0.000 0.846 126 D CB 0.637 41.463 40.800 0.043 0.000 1.003 126 D HN 0.364 nan 8.370 nan 0.000 0.504 127 T N 0.059 114.616 114.554 0.005 0.000 2.971 127 T HA 0.722 5.065 4.350 -0.012 0.000 0.304 127 T C -1.236 173.359 174.700 -0.175 0.000 1.038 127 T CA -0.801 61.208 62.100 -0.151 0.000 1.007 127 T CB 1.922 70.601 68.868 -0.314 0.000 1.055 127 T HN 0.193 nan 8.240 nan 0.000 0.451 128 A N 2.716 125.428 122.820 -0.179 0.000 2.304 128 A HA 0.757 5.069 4.320 -0.012 0.000 0.314 128 A C -1.434 176.076 177.584 -0.122 0.000 1.187 128 A CA -0.625 51.382 52.037 -0.049 0.000 0.810 128 A CB 0.407 19.543 19.000 0.226 0.000 1.183 128 A HN 0.767 nan 8.150 nan 0.000 0.487 129 Y N 1.146 121.432 120.300 -0.023 0.000 2.330 129 Y HA 0.570 5.113 4.550 -0.012 0.000 0.336 129 Y C -0.489 175.274 175.900 -0.228 0.000 1.036 129 Y CA -0.350 57.721 58.100 -0.048 0.000 1.125 129 Y CB 1.251 39.549 38.460 -0.271 0.000 1.194 129 Y HN 0.577 nan 8.280 nan 0.000 0.469 130 F N 1.307 121.305 119.950 0.080 0.000 2.507 130 F HA 0.687 5.206 4.527 -0.012 0.000 0.325 130 F C 0.514 176.310 175.800 -0.007 0.000 1.116 130 F CA -0.911 57.008 58.000 -0.136 0.000 0.930 130 F CB 2.151 40.805 39.000 -0.578 0.000 1.146 130 F HN 0.565 nan 8.300 nan 0.000 0.447 131 G N 1.589 110.463 108.800 0.123 0.000 2.530 131 G HA2 0.718 4.671 3.960 -0.012 0.000 0.316 131 G HA3 0.718 4.671 3.960 -0.012 0.000 0.316 131 G C -1.765 173.225 174.900 0.150 0.000 1.298 131 G CA -0.802 44.389 45.100 0.152 0.000 0.948 131 G HN 0.852 nan 8.290 nan 0.000 0.486 132 A N 2.306 125.158 122.820 0.052 0.000 2.386 132 A HA 0.824 5.136 4.320 -0.012 0.000 0.311 132 A C -0.496 177.037 177.584 -0.086 0.000 1.068 132 A CA -0.748 51.351 52.037 0.103 0.000 0.743 132 A CB 1.495 20.647 19.000 0.254 0.000 1.258 132 A HN 0.598 nan 8.150 nan 0.000 0.429 133 E N 1.230 121.452 120.200 0.037 0.000 2.141 133 E HA 0.522 4.865 4.350 -0.012 0.000 0.259 133 E C -0.664 175.942 176.600 0.011 0.000 0.883 133 E CA -0.491 55.892 56.400 -0.029 0.000 0.744 133 E CB 1.875 31.619 29.700 0.073 0.000 1.150 133 E HN 0.726 nan 8.360 nan 0.000 0.420 134 A N 3.842 126.701 122.820 0.064 0.000 2.287 134 A HA 0.384 4.697 4.320 -0.012 0.000 0.317 134 A C -0.224 177.602 177.584 0.403 0.000 1.220 134 A CA -0.676 51.527 52.037 0.276 0.000 0.835 134 A CB 0.723 19.997 19.000 0.456 0.000 1.180 134 A HN 0.561 nan 8.150 nan 0.000 0.500 135 E N 0.671 120.994 120.200 0.206 0.000 2.314 135 E HA 0.664 5.006 4.350 -0.012 0.000 0.262 135 E C -0.799 175.790 176.600 -0.017 0.000 1.093 135 E CA -0.141 56.258 56.400 -0.002 0.000 0.908 135 E CB 1.248 30.857 29.700 -0.152 0.000 1.091 135 E HN 0.648 nan 8.360 nan 0.000 0.425 136 F N -1.612 118.096 119.950 -0.403 0.000 2.711 136 F HA 0.522 5.042 4.527 -0.013 0.000 0.313 136 F C -1.657 173.800 175.800 -0.571 0.000 1.141 136 F CA -1.259 56.352 58.000 -0.648 0.000 0.941 136 F CB 0.843 39.057 39.000 -1.310 0.000 1.349 136 F HN 0.268 nan 8.300 nan 0.000 0.464 137 Y N 1.582 121.751 120.300 -0.219 0.000 2.409 137 Y HA 0.697 5.240 4.550 -0.012 0.000 0.339 137 Y C -0.267 175.418 175.900 -0.358 0.000 1.033 137 Y CA -0.893 56.964 58.100 -0.405 0.000 1.094 137 Y CB 1.978 40.137 38.460 -0.502 0.000 1.210 137 Y HN 0.471 nan 8.280 nan 0.000 0.456 138 I N 4.513 124.852 120.570 -0.385 0.000 2.312 138 I HA 0.301 4.464 4.170 -0.012 0.000 0.290 138 I C -1.021 174.899 176.117 -0.328 0.000 1.008 138 I CA -0.250 60.886 61.300 -0.274 0.000 1.226 138 I CB 0.469 38.254 38.000 -0.360 0.000 1.371 138 I HN 0.365 nan 8.210 nan 0.000 0.468 139 F N 3.333 123.384 119.950 0.167 0.000 2.594 139 F HA 0.372 4.893 4.527 -0.011 0.000 0.335 139 F C 1.118 177.021 175.800 0.172 0.000 1.058 139 F CA -0.669 57.450 58.000 0.198 0.000 0.981 139 F CB 1.050 40.160 39.000 0.182 0.000 1.289 139 F HN 0.361 nan 8.300 nan 0.000 0.490 140 D N -0.508 120.130 120.400 0.396 0.000 2.301 140 D HA 0.075 4.708 4.640 -0.012 0.000 0.206 140 D C 0.100 176.494 176.300 0.156 0.000 0.979 140 D CA 0.893 55.024 54.000 0.217 0.000 0.874 140 D CB 0.344 41.246 40.800 0.170 0.000 0.968 140 D HN 0.364 nan 8.370 nan 0.000 0.510 141 S N -0.888 114.922 115.700 0.184 0.000 2.565 141 S HA 0.591 5.054 4.470 -0.012 0.000 0.269 141 S C -1.234 173.405 174.600 0.065 0.000 1.153 141 S CA -0.884 57.379 58.200 0.106 0.000 0.835 141 S CB 2.539 65.781 63.200 0.071 0.000 1.122 141 S HN -0.083 nan 8.310 nan 0.000 0.462 142 V N 1.402 121.357 119.914 0.070 0.000 2.851 142 V HA 0.926 5.039 4.120 -0.012 0.000 0.307 142 V C -1.200 174.934 176.094 0.067 0.000 1.129 142 V CA 0.397 62.740 62.300 0.073 0.000 0.932 142 V CB 1.833 33.737 31.823 0.135 0.000 1.024 142 V HN 1.802 nan 8.190 nan 0.000 0.426 143 S N 5.388 121.138 115.700 0.084 0.000 2.570 143 S HA 0.990 5.452 4.470 -0.012 0.000 0.270 143 S C -1.068 173.398 174.600 -0.223 0.000 1.149 143 S CA -0.601 57.534 58.200 -0.108 0.000 0.837 143 S CB 1.962 65.201 63.200 0.065 0.000 1.124 143 S HN 2.007 nan 8.310 nan 0.000 0.465 144 F N -1.396 118.220 119.950 -0.557 0.000 2.769 144 F HA 0.832 5.354 4.527 -0.009 0.000 0.313 144 F C -1.814 173.574 175.800 -0.687 0.000 1.146 144 F CA -0.800 56.604 58.000 -0.993 0.000 0.934 144 F CB 0.544 39.270 39.000 -0.457 0.000 1.283 144 F HN 0.863 nan 8.300 nan 0.000 0.443 145 D N -0.206 119.945 120.400 -0.415 0.000 2.692 145 D HA 0.605 5.238 4.640 -0.012 0.000 0.290 145 D C -1.748 174.556 176.300 0.007 0.000 1.281 145 D CA -0.590 53.374 54.000 -0.060 0.000 0.804 145 D CB 1.526 42.329 40.800 0.005 0.000 1.331 145 D HN 0.808 nan 8.370 nan 0.000 0.432 146 S N -0.452 115.272 115.700 0.041 0.000 2.737 146 S HA 0.636 5.099 4.470 -0.012 0.000 0.269 146 S C -1.164 173.459 174.600 0.038 0.000 1.150 146 S CA -0.678 57.543 58.200 0.035 0.000 1.077 146 S CB 0.363 63.575 63.200 0.020 0.000 1.075 146 S HN 0.531 nan 8.310 nan 0.000 0.476 147 R N 1.765 122.290 120.500 0.042 0.000 2.960 147 R HA 0.747 5.079 4.340 -0.012 0.000 0.249 147 R C 1.337 177.657 176.300 0.035 0.000 1.192 147 R CA -0.399 55.723 56.100 0.037 0.000 1.035 147 R CB 0.737 31.061 30.300 0.041 0.000 1.234 147 R HN 0.589 nan 8.270 nan 0.000 0.493 148 A N 1.019 123.858 122.820 0.032 0.000 1.902 148 A HA -0.183 4.129 4.320 -0.012 0.000 0.217 148 A C 1.195 178.806 177.584 0.046 0.000 1.181 148 A CA 1.942 54.002 52.037 0.039 0.000 0.623 148 A CB -0.485 18.535 19.000 0.034 0.000 0.818 148 A HN 0.791 nan 8.150 nan 0.000 0.443 149 N N -1.088 117.630 118.700 0.030 0.000 2.187 149 N HA 0.339 5.072 4.740 -0.012 0.000 0.212 149 N C 0.378 175.867 175.510 -0.035 0.000 1.152 149 N CA 0.940 54.002 53.050 0.020 0.000 0.872 149 N CB 0.597 39.094 38.487 0.017 0.000 1.025 149 N HN 0.503 nan 8.380 nan 0.000 0.514 150 G N -1.154 107.628 108.800 -0.031 0.000 2.356 150 G HA2 0.432 4.385 3.960 -0.012 0.000 0.294 150 G HA3 0.432 4.385 3.960 -0.012 0.000 0.294 150 G C -2.108 172.793 174.900 0.003 0.000 1.423 150 G CA -0.431 44.627 45.100 -0.070 0.000 0.806 150 G HN 0.177 nan 8.290 nan 0.000 0.527 151 S N -1.251 114.464 115.700 0.024 0.000 2.558 151 S HA 0.807 5.269 4.470 -0.012 0.000 0.277 151 S C -1.541 173.164 174.600 0.174 0.000 1.143 151 S CA -0.325 57.923 58.200 0.079 0.000 0.865 151 S CB 0.915 64.127 63.200 0.020 0.000 1.102 151 S HN 1.969 nan 8.310 nan 0.000 0.454 152 F N 2.529 122.481 119.950 0.004 0.000 2.713 152 F HA 0.864 5.386 4.527 -0.009 0.000 0.311 152 F C -1.769 174.112 175.800 0.134 0.000 1.141 152 F CA -1.117 56.879 58.000 -0.006 0.000 0.939 152 F CB 0.799 39.758 39.000 -0.069 0.000 1.325 152 F HN 0.694 nan 8.300 nan 0.000 0.453 153 Y N 0.343 120.568 120.300 -0.124 0.000 2.588 153 Y HA 0.830 5.373 4.550 -0.012 0.000 0.343 153 Y C -1.729 174.214 175.900 0.072 0.000 1.065 153 Y CA -1.167 56.813 58.100 -0.199 0.000 1.038 153 Y CB 2.084 40.433 38.460 -0.185 0.000 1.297 153 Y HN 0.940 nan 8.280 nan 0.000 0.467 154 E N 2.056 122.297 120.200 0.067 0.000 2.343 154 E HA 0.545 4.888 4.350 -0.012 0.000 0.288 154 E C -2.096 174.480 176.600 -0.039 0.000 0.907 154 E CA -0.827 55.525 56.400 -0.080 0.000 0.792 154 E CB 1.987 31.718 29.700 0.052 0.000 1.275 154 E HN 1.017 nan 8.360 nan 0.000 0.402 155 V N 0.931 120.718 119.914 -0.211 0.000 2.667 155 V HA 0.878 4.991 4.120 -0.012 0.000 0.308 155 V C -0.549 175.374 176.094 -0.285 0.000 1.048 155 V CA -0.567 61.477 62.300 -0.428 0.000 0.928 155 V CB 1.873 33.055 31.823 -1.069 0.000 1.004 155 V HN 0.733 nan 8.190 nan 0.000 0.444 156 D N 1.108 121.476 120.400 -0.052 0.000 2.602 156 D HA 0.844 5.477 4.640 -0.012 0.000 0.236 156 D C -1.057 175.541 176.300 0.496 0.000 1.209 156 D CA 0.196 54.385 54.000 0.315 0.000 0.831 156 D CB 2.422 43.351 40.800 0.215 0.000 1.478 156 D HN 1.237 nan 8.370 nan 0.000 0.438 157 A N 2.127 125.256 122.820 0.515 0.000 2.517 157 A HA 0.439 4.752 4.320 -0.012 0.000 0.297 157 A C 0.851 178.498 177.584 0.105 0.000 1.050 157 A CA -0.568 51.677 52.037 0.346 0.000 0.694 157 A CB 0.653 19.916 19.000 0.439 0.000 1.277 157 A HN 0.552 nan 8.150 nan 0.000 0.400 158 I N 1.391 121.999 120.570 0.064 0.000 2.185 158 I HA -0.299 3.864 4.170 -0.012 0.000 0.246 158 I C 2.438 178.495 176.117 -0.099 0.000 1.088 158 I CA 2.408 63.695 61.300 -0.022 0.000 1.347 158 I CB 0.096 38.079 38.000 -0.028 0.000 1.041 158 I HN 0.772 nan 8.210 nan 0.000 0.415 159 S N 0.169 115.812 115.700 -0.095 0.000 2.605 159 S HA 0.177 4.640 4.470 -0.012 0.000 0.217 159 S C 1.106 175.568 174.600 -0.229 0.000 0.958 159 S CA -0.128 58.001 58.200 -0.118 0.000 0.919 159 S CB -0.699 62.452 63.200 -0.081 0.000 0.780 159 S HN 0.321 nan 8.310 nan 0.000 0.507 160 G N 1.788 110.277 108.800 -0.517 0.000 2.414 160 G HA2 0.166 4.119 3.960 -0.012 0.000 0.236 160 G HA3 0.166 4.119 3.960 -0.012 0.000 0.236 160 G C 0.853 175.030 174.900 -1.204 0.000 1.293 160 G CA -0.281 44.020 45.100 -1.332 0.000 0.869 160 G HN 0.676 nan 8.290 nan 0.000 0.556 161 W N 1.336 122.179 121.300 -0.763 0.000 2.525 161 W HA -0.023 4.631 4.660 -0.009 0.000 0.259 161 W C 1.120 177.544 176.519 -0.160 0.000 1.253 161 W CA 0.358 57.522 57.345 -0.301 0.000 1.262 161 W CB -0.687 28.727 29.460 -0.077 0.000 1.122 161 W HN 0.813 nan 8.180 nan 0.000 0.607 162 W N 1.463 122.529 121.300 -0.390 0.000 3.180 162 W HA 0.251 4.903 4.660 -0.014 0.000 0.254 162 W C 0.718 177.171 176.519 -0.110 0.000 1.318 162 W CA 0.103 57.262 57.345 -0.310 0.000 1.608 162 W CB -1.373 27.739 29.460 -0.581 0.000 1.124 162 W HN -0.292 nan 8.180 nan 0.000 0.694 163 N N 0.675 119.178 118.700 -0.328 0.000 2.234 163 N HA -0.028 4.705 4.740 -0.012 0.000 0.227 163 N C 1.527 176.986 175.510 -0.084 0.000 1.151 163 N CA 1.125 54.071 53.050 -0.173 0.000 0.865 163 N CB -0.005 38.310 38.487 -0.285 0.000 1.066 163 N HN 0.320 nan 8.380 nan 0.000 0.515 164 T N -3.481 111.050 114.554 -0.039 0.000 2.929 164 T HA -0.055 4.288 4.350 -0.012 0.000 0.271 164 T C 1.763 176.463 174.700 -0.001 0.000 1.085 164 T CA 1.239 63.331 62.100 -0.014 0.000 1.125 164 T CB -0.184 68.691 68.868 0.012 0.000 0.874 164 T HN 0.139 nan 8.240 nan 0.000 0.494 165 G N 0.692 109.499 108.800 0.012 0.000 2.939 165 G HA2 0.495 4.448 3.960 -0.012 0.000 0.210 165 G HA3 0.495 4.448 3.960 -0.012 0.000 0.210 165 G C 0.602 175.508 174.900 0.010 0.000 1.160 165 G CA -0.018 45.091 45.100 0.016 0.000 0.770 165 G HN 0.822 nan 8.290 nan 0.000 0.543 166 A N 0.605 123.427 122.820 0.004 0.000 2.548 166 A HA 0.544 4.857 4.320 -0.012 0.000 0.247 166 A C 1.795 179.379 177.584 0.000 0.000 1.067 166 A CA 0.613 52.651 52.037 0.003 0.000 0.757 166 A CB 0.447 19.445 19.000 -0.003 0.000 0.996 166 A HN 0.712 nan 8.150 nan 0.000 0.504 167 A N 2.843 125.664 122.820 0.001 0.000 1.902 167 A HA 0.237 4.550 4.320 -0.012 0.000 0.217 167 A C 1.415 178.998 177.584 -0.002 0.000 1.181 167 A CA 2.034 54.071 52.037 -0.000 0.000 0.623 167 A CB -0.570 18.430 19.000 -0.001 0.000 0.818 167 A HN 1.618 nan 8.150 nan 0.000 0.443 168 T N -3.662 110.890 114.554 -0.002 0.000 2.864 168 T HA 0.555 4.897 4.350 -0.012 0.000 0.299 168 T C -0.758 173.939 174.700 -0.005 0.000 1.166 168 T CA -1.002 61.096 62.100 -0.004 0.000 1.007 168 T CB 1.622 70.488 68.868 -0.004 0.000 1.219 168 T HN 0.119 nan 8.240 nan 0.000 0.506 169 E N 0.231 120.427 120.200 -0.007 0.000 2.397 169 E HA 0.426 4.769 4.350 -0.012 0.000 0.254 169 E C 1.648 178.247 176.600 -0.003 0.000 1.231 169 E CA 0.072 56.468 56.400 -0.007 0.000 0.954 169 E CB 0.414 30.108 29.700 -0.012 0.000 1.024 169 E HN 0.856 nan 8.360 nan 0.000 0.481 170 A N 1.439 124.260 122.820 0.002 0.000 1.986 170 A HA -0.206 4.106 4.320 -0.012 0.000 0.220 170 A C 1.298 178.880 177.584 -0.003 0.000 1.171 170 A CA 2.123 54.162 52.037 0.003 0.000 0.640 170 A CB -0.477 18.530 19.000 0.012 0.000 0.811 170 A HN 0.639 nan 8.150 nan 0.000 0.451 171 D N -2.334 118.062 120.400 -0.006 0.000 2.328 171 D HA 0.241 4.874 4.640 -0.012 0.000 0.226 171 D C 1.153 177.447 176.300 -0.010 0.000 1.066 171 D CA 0.907 54.901 54.000 -0.010 0.000 0.861 171 D CB -0.283 40.510 40.800 -0.013 0.000 0.912 171 D HN 0.750 nan 8.370 nan 0.000 0.521 172 G N 1.197 109.992 108.800 -0.008 0.000 2.176 172 G HA2 -0.320 3.632 3.960 -0.012 0.000 0.253 172 G HA3 -0.320 3.632 3.960 -0.012 0.000 0.253 172 G C 0.444 175.339 174.900 -0.008 0.000 0.979 172 G CA 0.458 45.553 45.100 -0.008 0.000 0.641 172 G HN 0.730 nan 8.290 nan 0.000 0.530 173 S N 0.521 116.216 115.700 -0.009 0.000 2.614 173 S HA 0.693 5.156 4.470 -0.012 0.000 0.265 173 S C -2.038 172.557 174.600 -0.008 0.000 1.303 173 S CA -0.905 57.289 58.200 -0.009 0.000 1.000 173 S CB 1.925 65.117 63.200 -0.013 0.000 0.935 173 S HN 0.185 nan 8.310 nan 0.000 0.551 174 P HA 0.254 nan 4.420 nan 0.000 0.274 174 P C -0.659 176.640 177.300 -0.001 0.000 1.231 174 P CA -0.606 62.493 63.100 -0.002 0.000 0.790 174 P CB 0.292 31.993 31.700 0.001 0.000 0.951 175 N N 2.097 120.797 118.700 0.000 0.000 2.452 175 N HA 0.013 4.746 4.740 -0.012 0.000 0.266 175 N C 0.458 175.977 175.510 0.016 0.000 1.209 175 N CA 0.321 53.372 53.050 0.002 0.000 0.929 175 N CB 0.070 38.556 38.487 -0.001 0.000 1.063 175 N HN 0.250 nan 8.380 nan 0.000 0.472 176 R N 2.435 122.952 120.500 0.029 0.000 2.432 176 R HA 0.216 4.549 4.340 -0.012 0.000 0.260 176 R C 1.089 177.469 176.300 0.133 0.000 0.935 176 R CA 0.141 56.280 56.100 0.066 0.000 1.080 176 R CB 0.057 30.387 30.300 0.051 0.000 1.155 176 R HN 0.822 nan 8.270 nan 0.000 0.531 177 G N 0.985 109.835 108.800 0.085 0.000 2.562 177 G HA2 -0.383 3.570 3.960 -0.012 0.000 0.250 177 G HA3 -0.383 3.570 3.960 -0.012 0.000 0.250 177 G C -0.206 174.800 174.900 0.177 0.000 1.269 177 G CA 0.041 45.182 45.100 0.068 0.000 0.919 177 G HN 0.405 nan 8.290 nan 0.000 0.574 178 Y N -0.641 119.662 120.300 0.004 0.000 3.929 178 Y HA -0.230 4.313 4.550 -0.013 0.000 0.225 178 Y C 1.940 177.843 175.900 0.005 0.000 1.200 178 Y CA 1.687 59.796 58.100 0.016 0.000 1.791 178 Y CB -1.527 36.936 38.460 0.005 0.000 1.561 178 Y HN 0.590 nan 8.280 nan 0.000 0.657 179 K N -0.284 120.152 120.400 0.061 0.000 2.276 179 K HA 0.223 4.535 4.320 -0.012 0.000 0.198 179 K C 0.929 177.549 176.600 0.033 0.000 1.052 179 K CA 0.677 56.980 56.287 0.026 0.000 0.984 179 K CB 0.533 33.009 32.500 -0.039 0.000 0.836 179 K HN 0.147 nan 8.250 nan 0.000 0.490 180 V N 2.765 122.662 119.914 -0.028 0.000 2.585 180 V HA 0.065 4.177 4.120 -0.012 0.000 0.296 180 V C -0.311 175.646 176.094 -0.229 0.000 1.035 180 V CA -0.370 61.856 62.300 -0.124 0.000 1.084 180 V CB 0.279 31.956 31.823 -0.243 0.000 0.953 180 V HN 0.158 nan 8.190 nan 0.000 0.483 181 R N 5.697 126.071 120.500 -0.210 0.000 2.347 181 R HA 0.343 4.676 4.340 -0.012 0.000 0.304 181 R C -0.196 175.886 176.300 -0.362 0.000 1.072 181 R CA -0.320 55.646 56.100 -0.223 0.000 0.980 181 R CB 0.279 30.429 30.300 -0.251 0.000 0.986 181 R HN 0.827 nan 8.270 nan 0.000 0.448 182 H N 2.157 121.163 119.070 -0.107 0.000 2.483 182 H HA 0.206 4.755 4.556 -0.012 0.000 0.338 182 H C 0.111 175.338 175.328 -0.167 0.000 1.152 182 H CA -0.490 55.484 56.048 -0.122 0.000 1.264 182 H CB 1.211 30.913 29.762 -0.101 0.000 1.510 182 H HN 0.170 nan 8.280 nan 0.000 0.530 183 K N 0.548 120.935 120.400 -0.022 0.000 2.382 183 K HA 0.122 4.435 4.320 -0.012 0.000 0.275 183 K C 1.042 177.557 176.600 -0.142 0.000 1.009 183 K CA 0.679 56.904 56.287 -0.102 0.000 0.970 183 K CB 0.894 33.354 32.500 -0.068 0.000 0.934 183 K HN 1.028 nan 8.250 nan 0.000 0.479 184 G N 0.856 109.503 108.800 -0.254 0.000 2.213 184 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.226 184 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.226 184 G C 0.333 175.026 174.900 -0.344 0.000 0.992 184 G CA -0.183 44.765 45.100 -0.253 0.000 0.632 184 G HN 0.927 nan 8.290 nan 0.000 0.511 185 G N -1.154 107.373 108.800 -0.454 0.000 2.552 185 G HA2 0.577 4.530 3.960 -0.012 0.000 0.288 185 G HA3 0.577 4.530 3.960 -0.012 0.000 0.288 185 G C -0.118 174.484 174.900 -0.497 0.000 1.358 185 G CA -0.104 44.743 45.100 -0.423 0.000 1.305 185 G HN 0.279 nan 8.290 nan 0.000 0.602 186 Y N 1.206 121.223 120.300 -0.472 0.000 2.517 186 Y HA 0.239 4.781 4.550 -0.012 0.000 0.281 186 Y C 0.773 176.215 175.900 -0.763 0.000 1.125 186 Y CA 0.084 57.734 58.100 -0.750 0.000 1.283 186 Y CB 0.387 38.140 38.460 -1.178 0.000 1.042 186 Y HN 0.467 nan 8.280 nan 0.000 0.547 187 F N 1.184 121.203 119.950 0.116 0.000 2.739 187 F HA 0.389 4.909 4.527 -0.012 0.000 0.345 187 F C -2.292 173.536 175.800 0.046 0.000 1.373 187 F CA -3.083 54.959 58.000 0.071 0.000 1.160 187 F CB -0.681 38.347 39.000 0.047 0.000 1.137 187 F HN -0.154 nan 8.300 nan 0.000 0.524 188 P HA 0.226 nan 4.420 nan 0.000 0.272 188 P C 0.140 177.507 177.300 0.111 0.000 1.230 188 P CA -0.143 63.022 63.100 0.108 0.000 0.788 188 P CB 1.590 33.348 31.700 0.096 0.000 0.949 189 V N -1.428 118.536 119.914 0.082 0.000 3.385 189 V HA 0.597 4.710 4.120 -0.012 0.000 0.301 189 V C 0.522 176.641 176.094 0.043 0.000 1.082 189 V CA -0.918 61.417 62.300 0.059 0.000 1.085 189 V CB -0.463 31.383 31.823 0.038 0.000 1.152 189 V HN 0.777 nan 8.190 nan 0.000 0.465 190 A N 1.976 124.802 122.820 0.011 0.000 2.483 190 A HA 0.484 4.797 4.320 -0.012 0.000 0.238 190 A C -1.058 176.474 177.584 -0.087 0.000 1.070 190 A CA -0.399 51.615 52.037 -0.038 0.000 0.770 190 A CB -0.658 18.311 19.000 -0.050 0.000 1.008 190 A HN 0.926 nan 8.150 nan 0.000 0.497 191 P HA 0.064 nan 4.420 nan 0.000 0.249 191 P C 0.519 177.748 177.300 -0.119 0.000 1.229 191 P CA 0.402 63.329 63.100 -0.289 0.000 0.788 191 P CB 0.042 31.340 31.700 -0.670 0.000 1.072 192 N N -0.019 118.717 118.700 0.059 0.000 2.166 192 N HA -0.122 4.611 4.740 -0.012 0.000 0.186 192 N C 0.704 176.281 175.510 0.110 0.000 1.019 192 N CA 0.997 54.155 53.050 0.180 0.000 0.856 192 N CB -0.454 38.159 38.487 0.209 0.000 0.993 192 N HN 0.094 nan 8.380 nan 0.000 0.426 193 D N 0.635 121.083 120.400 0.080 0.000 2.336 193 D HA 0.064 4.697 4.640 -0.012 0.000 0.249 193 D C -0.150 176.165 176.300 0.025 0.000 1.213 193 D CA 0.249 54.305 54.000 0.094 0.000 0.870 193 D CB 0.627 41.485 40.800 0.095 0.000 1.076 193 D HN 0.184 nan 8.370 nan 0.000 0.483 194 Q N 2.718 122.509 119.800 -0.015 0.000 2.247 194 Q HA 0.055 4.388 4.340 -0.012 0.000 0.204 194 Q C -0.149 175.580 176.000 -0.452 0.000 0.872 194 Q CA 0.005 55.657 55.803 -0.252 0.000 0.951 194 Q CB 0.574 29.108 28.738 -0.340 0.000 1.099 194 Q HN 0.588 nan 8.270 nan 0.000 0.501 195 Y N -1.913 118.392 120.300 0.009 0.000 2.682 195 Y HA 0.103 4.646 4.550 -0.013 0.000 0.251 195 Y C 1.455 177.366 175.900 0.017 0.000 1.172 195 Y CA -0.313 57.794 58.100 0.012 0.000 1.186 195 Y CB 0.610 39.075 38.460 0.009 0.000 1.216 195 Y HN -0.110 nan 8.280 nan 0.000 0.540 196 V N 0.160 120.139 119.914 0.108 0.000 2.231 196 V HA -0.338 3.774 4.120 -0.012 0.000 0.248 196 V C 1.782 177.920 176.094 0.073 0.000 1.054 196 V CA 2.426 64.774 62.300 0.080 0.000 1.015 196 V CB -0.210 31.637 31.823 0.041 0.000 0.638 196 V HN 0.392 nan 8.190 nan 0.000 0.444 197 D N -0.395 120.036 120.400 0.052 0.000 2.144 197 D HA -0.124 4.509 4.640 -0.012 0.000 0.199 197 D C 1.975 178.316 176.300 0.068 0.000 0.984 197 D CA 1.062 55.090 54.000 0.047 0.000 0.834 197 D CB -0.285 40.530 40.800 0.025 0.000 0.955 197 D HN 0.335 nan 8.370 nan 0.000 0.465 198 L N 1.325 122.605 121.223 0.095 0.000 2.017 198 L HA -0.107 4.225 4.340 -0.012 0.000 0.208 198 L C 2.198 179.140 176.870 0.120 0.000 1.073 198 L CA 1.633 56.544 54.840 0.118 0.000 0.745 198 L CB -0.358 41.804 42.059 0.172 0.000 0.894 198 L HN -0.152 nan 8.230 nan 0.000 0.432 199 R N -0.388 120.194 120.500 0.137 0.000 2.091 199 R HA -0.170 4.162 4.340 -0.012 0.000 0.238 199 R C 1.903 178.263 176.300 0.100 0.000 1.136 199 R CA 1.614 57.790 56.100 0.127 0.000 0.959 199 R CB -0.544 29.825 30.300 0.115 0.000 0.856 199 R HN 0.464 nan 8.270 nan 0.000 0.437 200 D N 0.412 120.862 120.400 0.083 0.000 2.144 200 D HA -0.131 4.501 4.640 -0.012 0.000 0.199 200 D C 1.698 178.034 176.300 0.060 0.000 0.984 200 D CA 1.227 55.267 54.000 0.066 0.000 0.834 200 D CB -0.048 40.783 40.800 0.053 0.000 0.955 200 D HN 0.181 nan 8.370 nan 0.000 0.465 201 K N -0.162 120.276 120.400 0.064 0.000 2.097 201 K HA -0.055 4.257 4.320 -0.012 0.000 0.206 201 K C 2.233 178.870 176.600 0.061 0.000 1.049 201 K CA 0.926 57.249 56.287 0.061 0.000 0.933 201 K CB -0.057 32.484 32.500 0.069 0.000 0.717 201 K HN 0.155 nan 8.250 nan 0.000 0.442 202 M N 0.552 120.191 119.600 0.065 0.000 2.099 202 M HA -0.164 4.309 4.480 -0.012 0.000 0.262 202 M C 2.257 178.576 176.300 0.032 0.000 1.067 202 M CA 1.388 56.714 55.300 0.043 0.000 1.124 202 M CB -0.306 32.321 32.600 0.045 0.000 1.353 202 M HN 0.176 nan 8.290 nan 0.000 0.410 203 L N -0.067 121.191 121.223 0.058 0.000 1.990 203 L HA -0.259 4.074 4.340 -0.012 0.000 0.213 203 L C 2.413 179.306 176.870 0.038 0.000 1.072 203 L CA 1.758 56.632 54.840 0.056 0.000 0.755 203 L CB -0.542 41.559 42.059 0.071 0.000 0.889 203 L HN 0.360 nan 8.230 nan 0.000 0.432 204 T N -0.261 114.316 114.554 0.037 0.000 2.720 204 T HA -0.164 4.178 4.350 -0.012 0.000 0.268 204 T C 1.622 176.332 174.700 0.017 0.000 1.037 204 T CA 1.540 63.657 62.100 0.028 0.000 1.144 204 T CB -0.305 68.578 68.868 0.025 0.000 0.864 204 T HN 0.356 nan 8.240 nan 0.000 0.444 205 N N 1.193 119.899 118.700 0.011 0.000 2.166 205 N HA 0.036 4.769 4.740 -0.012 0.000 0.186 205 N C 1.874 177.394 175.510 0.016 0.000 1.019 205 N CA 0.749 53.792 53.050 -0.011 0.000 0.856 205 N CB -0.520 37.961 38.487 -0.010 0.000 0.993 205 N HN 0.355 nan 8.380 nan 0.000 0.426 206 L N 0.606 121.828 121.223 -0.002 0.000 2.017 206 L HA -0.096 4.237 4.340 -0.012 0.000 0.208 206 L C 2.172 179.145 176.870 0.172 0.000 1.073 206 L CA 0.929 55.763 54.840 -0.010 0.000 0.745 206 L CB -0.394 41.509 42.059 -0.259 0.000 0.894 206 L HN 0.085 nan 8.230 nan 0.000 0.432 207 I N 0.032 120.657 120.570 0.092 0.000 2.179 207 I HA -0.295 3.868 4.170 -0.012 0.000 0.242 207 I C 2.038 178.193 176.117 0.064 0.000 1.088 207 I CA 1.146 62.498 61.300 0.088 0.000 1.357 207 I CB -0.450 37.582 38.000 0.054 0.000 1.051 207 I HN 0.341 nan 8.210 nan 0.000 0.409 208 N N 0.156 118.880 118.700 0.039 0.000 2.443 208 N HA -0.120 4.613 4.740 -0.012 0.000 0.184 208 N C 1.522 177.039 175.510 0.010 0.000 1.037 208 N CA 0.944 54.000 53.050 0.009 0.000 0.896 208 N CB -0.175 38.301 38.487 -0.018 0.000 0.959 208 N HN 0.138 nan 8.380 nan 0.000 0.442 209 S N -1.140 114.600 115.700 0.067 0.000 2.597 209 S HA 0.335 4.798 4.470 -0.012 0.000 0.224 209 S C 1.142 175.733 174.600 -0.015 0.000 0.955 209 S CA 0.296 58.535 58.200 0.064 0.000 0.933 209 S CB 0.069 63.380 63.200 0.184 0.000 0.788 209 S HN 0.556 nan 8.310 nan 0.000 0.488 210 G N 0.883 109.667 108.800 -0.026 0.000 2.175 210 G HA2 -0.235 3.717 3.960 -0.012 0.000 0.244 210 G HA3 -0.235 3.717 3.960 -0.012 0.000 0.244 210 G C 0.007 174.776 174.900 -0.219 0.000 0.982 210 G CA -0.491 44.525 45.100 -0.139 0.000 0.641 210 G HN 0.446 nan 8.290 nan 0.000 0.527 211 F N 0.504 120.377 119.950 -0.128 0.000 2.484 211 F HA 0.559 5.079 4.527 -0.012 0.000 0.360 211 F C 1.185 176.914 175.800 -0.119 0.000 1.101 211 F CA -0.130 57.766 58.000 -0.174 0.000 1.251 211 F CB 0.654 39.513 39.000 -0.234 0.000 1.132 211 F HN -0.028 nan 8.300 nan 0.000 0.570 212 I N 4.751 125.334 120.570 0.021 0.000 2.321 212 I HA 0.219 4.381 4.170 -0.012 0.000 0.291 212 I C -0.855 175.228 176.117 -0.057 0.000 0.998 212 I CA -0.254 61.031 61.300 -0.025 0.000 1.227 212 I CB 0.844 38.795 38.000 -0.082 0.000 1.368 212 I HN 0.233 nan 8.210 nan 0.000 0.466 213 L N 7.193 128.425 121.223 0.015 0.000 2.319 213 L HA 0.556 4.889 4.340 -0.012 0.000 0.281 213 L C -0.117 176.868 176.870 0.192 0.000 1.005 213 L CA -0.156 54.728 54.840 0.073 0.000 0.828 213 L CB 1.383 43.494 42.059 0.087 0.000 1.227 213 L HN 0.725 nan 8.230 nan 0.000 0.415 214 E N 1.713 122.170 120.200 0.430 0.000 2.489 214 E HA 0.332 4.675 4.350 -0.012 0.000 0.201 214 E C -0.608 176.013 176.600 0.035 0.000 0.752 214 E CA -1.012 55.494 56.400 0.176 0.000 0.948 214 E CB 1.521 31.285 29.700 0.108 0.000 1.871 214 E HN 0.272 nan 8.360 nan 0.000 0.383 215 K N 0.569 120.933 120.400 -0.059 0.000 2.504 215 K HA -0.034 4.279 4.320 -0.012 0.000 0.278 215 K C 0.383 176.792 176.600 -0.318 0.000 1.025 215 K CA 1.453 57.665 56.287 -0.125 0.000 1.093 215 K CB -0.086 32.361 32.500 -0.089 0.000 0.873 215 K HN 0.748 nan 8.250 nan 0.000 0.483 216 G N 3.233 111.890 108.800 -0.238 0.000 2.176 216 G HA2 -0.247 3.705 3.960 -0.012 0.000 0.253 216 G HA3 -0.247 3.705 3.960 -0.012 0.000 0.253 216 G C -0.425 174.197 174.900 -0.464 0.000 0.979 216 G CA 0.217 45.139 45.100 -0.298 0.000 0.641 216 G HN 0.829 nan 8.290 nan 0.000 0.530 217 H N 0.756 119.721 119.070 -0.174 0.000 2.457 217 H HA 0.740 5.289 4.556 -0.012 0.000 0.335 217 H C 0.544 175.755 175.328 -0.195 0.000 1.115 217 H CA -0.262 55.615 56.048 -0.285 0.000 1.219 217 H CB 0.988 30.683 29.762 -0.112 0.000 1.471 217 H HN 0.646 nan 8.280 nan 0.000 0.491 218 H N 0.492 119.639 119.070 0.128 0.000 2.990 218 H HA 0.342 4.891 4.556 -0.012 0.000 0.336 218 H C -1.184 174.172 175.328 0.048 0.000 1.306 218 H CA -1.086 54.995 56.048 0.055 0.000 1.118 218 H CB 2.066 31.822 29.762 -0.010 0.000 1.856 218 H HN 0.568 nan 8.280 nan 0.000 0.538 219 E N 1.901 122.227 120.200 0.211 0.000 2.133 219 E HA 0.461 4.803 4.350 -0.012 0.000 0.274 219 E C -1.354 175.269 176.600 0.038 0.000 0.930 219 E CA -0.774 55.705 56.400 0.132 0.000 0.770 219 E CB 1.741 31.504 29.700 0.105 0.000 1.104 219 E HN 0.425 nan 8.360 nan 0.000 0.403 220 V N 2.140 122.048 119.914 -0.010 0.000 2.876 220 V HA 0.802 4.915 4.120 -0.012 0.000 0.312 220 V C 0.209 176.250 176.094 -0.089 0.000 1.085 220 V CA -0.817 61.395 62.300 -0.147 0.000 0.945 220 V CB 1.952 33.582 31.823 -0.321 0.000 1.017 220 V HN 0.745 nan 8.190 nan 0.000 0.428 221 G N 0.528 109.325 108.800 -0.006 0.000 2.638 221 G HA2 0.613 4.566 3.960 -0.012 0.000 0.302 221 G HA3 0.613 4.566 3.960 -0.012 0.000 0.302 221 G C -1.256 173.774 174.900 0.216 0.000 1.365 221 G CA -0.574 44.545 45.100 0.033 0.000 0.987 221 G HN 0.786 nan 8.290 nan 0.000 0.495 222 S N 0.800 116.555 115.700 0.091 0.000 2.737 222 S HA 0.610 5.073 4.470 -0.012 0.000 0.269 222 S C 0.894 175.517 174.600 0.038 0.000 1.150 222 S CA 0.912 59.170 58.200 0.097 0.000 1.077 222 S CB 0.201 63.429 63.200 0.047 0.000 1.075 222 S HN 2.466 nan 8.310 nan 0.000 0.476 223 G N 4.409 113.278 108.800 0.115 0.000 2.651 223 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.315 223 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.315 223 G C 0.982 175.951 174.900 0.115 0.000 1.258 223 G CA 0.432 45.639 45.100 0.178 0.000 1.002 223 G HN 1.633 nan 8.290 nan 0.000 0.551 224 G N 0.292 109.121 108.800 0.049 0.000 2.920 224 G HA2 0.365 4.318 3.960 -0.012 0.000 0.208 224 G HA3 0.365 4.318 3.960 -0.012 0.000 0.208 224 G C 0.761 175.328 174.900 -0.556 0.000 1.159 224 G CA 1.268 46.156 45.100 -0.353 0.000 0.784 224 G HN 0.797 nan 8.290 nan 0.000 0.535 225 Q N 0.090 119.553 119.800 -0.562 0.000 2.259 225 Q HA 0.638 4.970 4.340 -0.012 0.000 0.246 225 Q C -0.564 175.012 176.000 -0.707 0.000 0.920 225 Q CA -0.385 54.848 55.803 -0.950 0.000 0.895 225 Q CB 1.373 29.506 28.738 -1.008 0.000 1.220 225 Q HN 0.187 nan 8.270 nan 0.000 0.439 226 A N 2.917 125.149 122.820 -0.980 0.000 2.609 226 A HA 0.660 4.973 4.320 -0.012 0.000 0.291 226 A C -1.712 175.329 177.584 -0.905 0.000 1.096 226 A CA -0.596 50.918 52.037 -0.873 0.000 0.684 226 A CB 2.120 20.591 19.000 -0.881 0.000 1.282 226 A HN 0.758 nan 8.150 nan 0.000 0.412 227 E N 0.461 120.447 120.200 -0.356 0.000 2.354 227 E HA 0.585 4.928 4.350 -0.012 0.000 0.283 227 E C -2.080 174.628 176.600 0.180 0.000 0.938 227 E CA -0.446 55.950 56.400 -0.006 0.000 0.777 227 E CB 1.611 31.304 29.700 -0.011 0.000 1.222 227 E HN 0.573 nan 8.360 nan 0.000 0.423 228 I N 4.462 125.267 120.570 0.390 0.000 2.439 228 I HA 0.293 4.455 4.170 -0.012 0.000 0.285 228 I C -0.275 175.963 176.117 0.202 0.000 1.021 228 I CA -0.963 60.525 61.300 0.314 0.000 1.091 228 I CB 1.350 39.571 38.000 0.368 0.000 1.242 228 I HN 0.427 nan 8.210 nan 0.000 0.439 229 N N 6.394 125.113 118.700 0.032 0.000 2.482 229 N HA 0.563 5.295 4.740 -0.012 0.000 0.279 229 N C -1.169 174.256 175.510 -0.140 0.000 1.182 229 N CA -0.335 52.599 53.050 -0.192 0.000 0.969 229 N CB 1.692 40.057 38.487 -0.203 0.000 1.201 229 N HN 0.531 nan 8.380 nan 0.000 0.523 230 Y N -3.591 116.555 120.300 -0.257 0.000 2.689 230 Y HA 0.351 4.894 4.550 -0.012 0.000 0.333 230 Y C -0.286 175.259 175.900 -0.592 0.000 1.208 230 Y CA -1.378 56.390 58.100 -0.554 0.000 1.055 230 Y CB 0.493 38.869 38.460 -0.139 0.000 1.304 230 Y HN 0.617 nan 8.280 nan 0.000 0.455 231 Q N 2.103 121.622 119.800 -0.468 0.000 2.330 231 Q HA 0.240 4.573 4.340 -0.012 0.000 0.279 231 Q C -0.413 175.525 176.000 -0.104 0.000 1.024 231 Q CA -0.438 55.208 55.803 -0.263 0.000 0.900 231 Q CB 0.344 28.901 28.738 -0.302 0.000 1.221 231 Q HN 0.580 nan 8.270 nan 0.000 0.396 232 F N 2.109 122.078 119.950 0.030 0.000 2.514 232 F HA 0.381 4.901 4.527 -0.012 0.000 0.309 232 F C 0.121 175.987 175.800 0.111 0.000 1.279 232 F CA -0.614 57.420 58.000 0.057 0.000 1.304 232 F CB 0.251 39.246 39.000 -0.008 0.000 1.223 232 F HN 0.553 nan 8.300 nan 0.000 0.563 233 N N -1.653 117.331 118.700 0.473 0.000 3.020 233 N HA 0.249 4.982 4.740 -0.012 0.000 0.248 233 N C -1.633 174.208 175.510 0.552 0.000 1.480 233 N CA -0.244 53.053 53.050 0.411 0.000 0.874 233 N CB 2.004 40.650 38.487 0.264 0.000 1.433 233 N HN 0.885 nan 8.380 nan 0.000 0.530 234 S N 0.244 116.185 115.700 0.401 0.000 2.579 234 S HA 0.148 4.611 4.470 -0.012 0.000 0.275 234 S C 1.865 176.589 174.600 0.207 0.000 1.345 234 S CA -0.491 57.805 58.200 0.160 0.000 1.031 234 S CB 0.608 63.812 63.200 0.006 0.000 0.892 234 S HN 0.613 nan 8.310 nan 0.000 0.529 235 L N 1.292 122.636 121.223 0.202 0.000 1.987 235 L HA -0.221 4.112 4.340 -0.012 0.000 0.230 235 L C 2.502 179.471 176.870 0.165 0.000 1.089 235 L CA 2.253 57.207 54.840 0.190 0.000 0.802 235 L CB -0.580 41.552 42.059 0.122 0.000 0.905 235 L HN 0.824 nan 8.230 nan 0.000 0.441 236 L N -0.465 120.801 121.223 0.073 0.000 1.990 236 L HA -0.323 4.010 4.340 -0.012 0.000 0.213 236 L C 2.311 179.280 176.870 0.165 0.000 1.072 236 L CA 2.310 57.203 54.840 0.089 0.000 0.755 236 L CB -0.884 41.149 42.059 -0.043 0.000 0.889 236 L HN 0.400 nan 8.230 nan 0.000 0.432 237 H N -1.264 117.913 119.070 0.179 0.000 2.495 237 H HA 0.098 4.647 4.556 -0.012 0.000 0.287 237 H C 2.125 177.541 175.328 0.148 0.000 1.033 237 H CA 0.469 56.597 56.048 0.134 0.000 1.307 237 H CB 0.020 29.836 29.762 0.091 0.000 1.401 237 H HN 0.556 nan 8.280 nan 0.000 0.555 238 A N 1.112 124.130 122.820 0.330 0.000 1.898 238 A HA -0.083 4.230 4.320 -0.012 0.000 0.216 238 A C 2.497 180.331 177.584 0.416 0.000 1.181 238 A CA 1.267 53.538 52.037 0.390 0.000 0.620 238 A CB -0.740 18.507 19.000 0.412 0.000 0.819 238 A HN 0.449 nan 8.150 nan 0.000 0.442 239 A N -0.044 122.937 122.820 0.269 0.000 1.898 239 A HA -0.148 4.165 4.320 -0.012 0.000 0.216 239 A C 1.783 179.158 177.584 -0.350 0.000 1.181 239 A CA 1.677 53.547 52.037 -0.279 0.000 0.620 239 A CB -0.521 18.035 19.000 -0.740 0.000 0.819 239 A HN 0.461 nan 8.150 nan 0.000 0.442 240 D N 0.416 120.794 120.400 -0.037 0.000 2.123 240 D HA -0.150 4.483 4.640 -0.012 0.000 0.196 240 D C 1.252 177.578 176.300 0.043 0.000 0.992 240 D CA 1.513 55.559 54.000 0.075 0.000 0.833 240 D CB -0.386 40.521 40.800 0.179 0.000 0.954 240 D HN 0.365 nan 8.370 nan 0.000 0.455 241 D N 0.141 120.588 120.400 0.078 0.000 2.123 241 D HA -0.151 4.482 4.640 -0.012 0.000 0.196 241 D C 1.983 178.461 176.300 0.296 0.000 0.992 241 D CA 0.630 54.689 54.000 0.099 0.000 0.833 241 D CB -0.250 40.625 40.800 0.124 0.000 0.954 241 D HN 0.137 nan 8.370 nan 0.000 0.455 242 M N 0.763 120.514 119.600 0.252 0.000 2.086 242 M HA -0.139 4.334 4.480 -0.012 0.000 0.261 242 M C 1.769 178.151 176.300 0.137 0.000 1.067 242 M CA 1.464 56.910 55.300 0.243 0.000 1.116 242 M CB -0.371 32.291 32.600 0.103 0.000 1.348 242 M HN -0.178 nan 8.290 nan 0.000 0.407 243 Q N -0.290 119.513 119.800 0.006 0.000 2.124 243 Q HA -0.145 4.187 4.340 -0.012 0.000 0.202 243 Q C 2.191 178.238 176.000 0.078 0.000 0.977 243 Q CA 1.548 57.344 55.803 -0.011 0.000 0.850 243 Q CB -0.965 27.759 28.738 -0.023 0.000 0.901 243 Q HN 0.535 nan 8.270 nan 0.000 0.429 244 L N -0.211 121.106 121.223 0.157 0.000 2.109 244 L HA -0.131 4.202 4.340 -0.012 0.000 0.207 244 L C 2.237 179.312 176.870 0.341 0.000 1.086 244 L CA 1.456 56.447 54.840 0.250 0.000 0.760 244 L CB -0.794 41.404 42.059 0.232 0.000 0.910 244 L HN 0.135 nan 8.230 nan 0.000 0.437 245 Y N 0.688 121.105 120.300 0.195 0.000 2.097 245 Y HA -0.299 4.245 4.550 -0.012 0.000 0.282 245 Y C 2.427 178.298 175.900 -0.048 0.000 1.152 245 Y CA 2.304 60.372 58.100 -0.053 0.000 1.136 245 Y CB -0.231 38.234 38.460 0.007 0.000 0.975 245 Y HN 0.166 nan 8.280 nan 0.000 0.498 246 K N -1.119 119.206 120.400 -0.124 0.000 2.026 246 K HA -0.259 4.053 4.320 -0.012 0.000 0.208 246 K C 2.037 178.525 176.600 -0.187 0.000 1.048 246 K CA 1.822 57.862 56.287 -0.412 0.000 0.929 246 K CB -0.735 31.406 32.500 -0.598 0.000 0.713 246 K HN 0.415 nan 8.250 nan 0.000 0.439 247 Y N 1.654 121.857 120.300 -0.161 0.000 2.114 247 Y HA -0.238 4.305 4.550 -0.012 0.000 0.282 247 Y C 1.861 177.716 175.900 -0.074 0.000 1.165 247 Y CA 1.477 59.512 58.100 -0.109 0.000 1.148 247 Y CB -0.164 38.272 38.460 -0.040 0.000 0.972 247 Y HN -0.034 nan 8.280 nan 0.000 0.504 248 I N -0.726 119.845 120.570 0.002 0.000 2.286 248 I HA -0.285 3.877 4.170 -0.012 0.000 0.245 248 I C 2.042 178.071 176.117 -0.147 0.000 1.104 248 I CA 0.554 61.886 61.300 0.053 0.000 1.397 248 I CB -0.302 37.768 38.000 0.117 0.000 1.072 248 I HN 0.221 nan 8.210 nan 0.000 0.417 249 I N 1.042 121.407 120.570 -0.340 0.000 2.179 249 I HA -0.277 3.886 4.170 -0.012 0.000 0.242 249 I C 2.411 178.312 176.117 -0.359 0.000 1.088 249 I CA 1.745 62.760 61.300 -0.475 0.000 1.357 249 I CB -1.210 36.250 38.000 -0.901 0.000 1.051 249 I HN 0.239 nan 8.210 nan 0.000 0.409 250 K N 0.497 120.721 120.400 -0.293 0.000 2.057 250 K HA -0.130 4.183 4.320 -0.012 0.000 0.207 250 K C 1.822 178.249 176.600 -0.288 0.000 1.049 250 K CA 1.205 57.365 56.287 -0.211 0.000 0.931 250 K CB -0.076 32.322 32.500 -0.169 0.000 0.714 250 K HN 0.384 nan 8.250 nan 0.000 0.440 251 N N -0.151 118.182 118.700 -0.611 0.000 2.368 251 N HA -0.041 4.692 4.740 -0.012 0.000 0.176 251 N C 1.568 176.624 175.510 -0.757 0.000 1.021 251 N CA 0.983 53.471 53.050 -0.936 0.000 0.888 251 N CB 0.094 37.462 38.487 -1.864 0.000 0.995 251 N HN 0.123 nan 8.380 nan 0.000 0.437 252 T N 1.487 115.783 114.554 -0.431 0.000 2.720 252 T HA -0.103 4.239 4.350 -0.012 0.000 0.268 252 T C 2.089 176.780 174.700 -0.014 0.000 1.037 252 T CA 1.404 63.499 62.100 -0.008 0.000 1.144 252 T CB -0.232 68.690 68.868 0.089 0.000 0.864 252 T HN 0.288 nan 8.240 nan 0.000 0.444 253 A N 1.176 123.971 122.820 -0.041 0.000 1.877 253 A HA -0.111 4.202 4.320 -0.012 0.000 0.216 253 A C 2.172 179.790 177.584 0.058 0.000 1.186 253 A CA 1.254 53.308 52.037 0.028 0.000 0.620 253 A CB -1.097 17.927 19.000 0.039 0.000 0.822 253 A HN 0.710 nan 8.150 nan 0.000 0.443 254 W N 0.634 121.845 121.300 -0.149 0.000 2.355 254 W HA -0.185 4.468 4.660 -0.012 0.000 0.309 254 W C 2.090 178.555 176.519 -0.090 0.000 1.206 254 W CA 1.996 59.266 57.345 -0.124 0.000 1.284 254 W CB -0.346 28.997 29.460 -0.195 0.000 1.145 254 W HN 0.485 nan 8.180 nan 0.000 0.502 255 Q N -0.517 119.334 119.800 0.084 0.000 2.364 255 Q HA -0.131 4.202 4.340 -0.012 0.000 0.209 255 Q C 0.855 176.859 176.000 0.006 0.000 0.977 255 Q CA 0.830 56.667 55.803 0.056 0.000 0.885 255 Q CB -0.250 28.558 28.738 0.117 0.000 0.941 255 Q HN 0.321 nan 8.270 nan 0.000 0.464 256 N N -0.611 118.085 118.700 -0.007 0.000 2.321 256 N HA 0.088 4.821 4.740 -0.012 0.000 0.242 256 N C 0.223 175.704 175.510 -0.049 0.000 1.141 256 N CA 0.546 53.591 53.050 -0.009 0.000 0.864 256 N CB 1.387 39.892 38.487 0.029 0.000 1.100 256 N HN 0.259 nan 8.380 nan 0.000 0.510 257 G N 1.158 109.878 108.800 -0.133 0.000 2.160 257 G HA2 -0.263 3.689 3.960 -0.012 0.000 0.251 257 G HA3 -0.263 3.689 3.960 -0.012 0.000 0.251 257 G C 0.228 175.038 174.900 -0.149 0.000 1.008 257 G CA 0.537 45.529 45.100 -0.180 0.000 0.724 257 G HN 0.219 nan 8.290 nan 0.000 0.514 258 K N -0.986 119.348 120.400 -0.111 0.000 2.279 258 K HA 0.850 5.163 4.320 -0.012 0.000 0.238 258 K C -0.462 176.148 176.600 0.017 0.000 1.084 258 K CA -0.186 56.100 56.287 -0.002 0.000 0.885 258 K CB 1.658 34.214 32.500 0.094 0.000 1.319 258 K HN 0.300 nan 8.250 nan 0.000 0.494 259 T N -0.249 114.395 114.554 0.149 0.000 3.105 259 T HA 0.416 4.758 4.350 -0.012 0.000 0.321 259 T C -1.597 173.268 174.700 0.275 0.000 1.135 259 T CA -0.544 61.715 62.100 0.264 0.000 1.053 259 T CB 1.038 70.082 68.868 0.293 0.000 1.133 259 T HN 0.141 nan 8.240 nan 0.000 0.463 260 V N 3.889 123.943 119.914 0.234 0.000 2.581 260 V HA 0.803 4.916 4.120 -0.012 0.000 0.303 260 V C 0.375 176.598 176.094 0.214 0.000 1.041 260 V CA -0.530 61.867 62.300 0.162 0.000 0.907 260 V CB 2.041 33.858 31.823 -0.009 0.000 0.994 260 V HN 1.006 nan 8.190 nan 0.000 0.442 261 T N 3.336 118.027 114.554 0.228 0.000 2.861 261 T HA 0.538 4.881 4.350 -0.012 0.000 0.287 261 T C -0.208 174.580 174.700 0.147 0.000 1.003 261 T CA -0.240 62.010 62.100 0.250 0.000 0.977 261 T CB 0.772 69.821 68.868 0.302 0.000 0.996 261 T HN 0.385 nan 8.240 nan 0.000 0.448 262 F N 3.650 123.708 119.950 0.180 0.000 2.641 262 F HA 0.339 4.859 4.527 -0.012 0.000 0.302 262 F C 1.336 177.229 175.800 0.155 0.000 1.098 262 F CA -0.675 57.438 58.000 0.187 0.000 1.318 262 F CB 0.174 39.258 39.000 0.139 0.000 1.035 262 F HN 0.523 nan 8.300 nan 0.000 0.551 263 M N 0.075 119.832 119.600 0.261 0.000 2.249 263 M HA 0.175 4.648 4.480 -0.012 0.000 0.340 263 M C -1.966 174.425 176.300 0.151 0.000 1.166 263 M CA -1.212 54.185 55.300 0.161 0.000 1.115 263 M CB 0.262 32.906 32.600 0.073 0.000 1.606 263 M HN -0.219 nan 8.290 nan 0.000 0.448 264 P HA -0.082 nan 4.420 nan 0.000 0.216 264 P C -0.237 177.107 177.300 0.074 0.000 1.150 264 P CA 1.674 64.820 63.100 0.076 0.000 0.837 264 P CB 0.133 31.841 31.700 0.013 0.000 0.786 265 K N -1.237 119.187 120.400 0.039 0.000 2.950 265 K HA 0.211 4.524 4.320 -0.012 0.000 0.199 265 K C -2.281 174.300 176.600 -0.032 0.000 1.144 265 K CA -1.491 54.808 56.287 0.021 0.000 0.983 265 K CB 0.509 33.014 32.500 0.009 0.000 1.187 265 K HN -0.114 nan 8.250 nan 0.000 0.595 266 P HA 0.016 nan 4.420 nan 0.000 0.226 266 P C -0.286 176.956 177.300 -0.098 0.000 1.161 266 P CA 0.347 63.387 63.100 -0.100 0.000 0.804 266 P CB 0.709 32.414 31.700 0.008 0.000 0.829 267 L N 0.053 121.223 121.223 -0.088 0.000 2.313 267 L HA 0.403 4.736 4.340 -0.012 0.000 0.283 267 L C -0.107 176.831 176.870 0.113 0.000 1.013 267 L CA -1.364 53.464 54.840 -0.021 0.000 0.816 267 L CB 1.426 43.455 42.059 -0.050 0.000 1.236 267 L HN -0.166 nan 8.230 nan 0.000 0.419 268 F N 3.072 123.024 119.950 0.004 0.000 2.467 268 F HA 0.494 5.014 4.527 -0.013 0.000 0.362 268 F C 1.086 176.949 175.800 0.105 0.000 1.090 268 F CA 0.001 58.020 58.000 0.032 0.000 1.202 268 F CB 0.846 39.863 39.000 0.027 0.000 1.113 268 F HN 0.691 nan 8.300 nan 0.000 0.541 269 G N 3.752 112.242 108.800 -0.518 0.000 2.182 269 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.248 269 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.248 269 G C -0.618 174.241 174.900 -0.067 0.000 1.042 269 G CA 0.206 45.034 45.100 -0.454 0.000 0.775 269 G HN 0.888 nan 8.290 nan 0.000 0.501 270 D N -1.067 119.351 120.400 0.030 0.000 2.583 270 D HA 0.381 5.014 4.640 -0.012 0.000 0.248 270 D C -0.013 176.353 176.300 0.109 0.000 1.209 270 D CA -0.762 53.324 54.000 0.143 0.000 0.848 270 D CB 1.068 42.090 40.800 0.371 0.000 1.431 270 D HN 0.018 nan 8.370 nan 0.000 0.436 271 N N -0.186 118.596 118.700 0.135 0.000 2.356 271 N HA 0.236 4.969 4.740 -0.012 0.000 0.252 271 N C 0.237 175.854 175.510 0.177 0.000 1.241 271 N CA 0.618 53.725 53.050 0.095 0.000 0.861 271 N CB 0.652 39.160 38.487 0.035 0.000 1.075 271 N HN 0.395 nan 8.380 nan 0.000 0.461 272 G N 1.146 110.001 108.800 0.091 0.000 2.621 272 G HA2 0.308 4.261 3.960 -0.012 0.000 0.271 272 G HA3 0.308 4.261 3.960 -0.012 0.000 0.271 272 G C -0.845 174.126 174.900 0.118 0.000 1.236 272 G CA -0.474 44.696 45.100 0.117 0.000 0.958 272 G HN 0.540 nan 8.290 nan 0.000 0.512 273 S N -0.761 115.012 115.700 0.121 0.000 2.474 273 S HA 0.650 5.113 4.470 -0.012 0.000 0.321 273 S C 0.459 175.089 174.600 0.049 0.000 1.080 273 S CA -0.332 57.909 58.200 0.069 0.000 1.106 273 S CB 1.365 64.634 63.200 0.116 0.000 0.984 273 S HN 0.952 nan 8.310 nan 0.000 0.464 274 G N 1.605 110.394 108.800 -0.019 0.000 2.537 274 G HA2 0.696 4.649 3.960 -0.012 0.000 0.323 274 G HA3 0.696 4.649 3.960 -0.012 0.000 0.323 274 G C -1.006 173.862 174.900 -0.053 0.000 1.207 274 G CA -0.744 44.330 45.100 -0.043 0.000 0.976 274 G HN 0.611 nan 8.290 nan 0.000 0.487 275 M N 1.535 121.132 119.600 -0.005 0.000 2.007 275 M HA 0.324 4.797 4.480 -0.012 0.000 0.285 275 M C -1.103 175.268 176.300 0.119 0.000 0.893 275 M CA -0.524 54.814 55.300 0.062 0.000 0.925 275 M CB 0.513 33.218 32.600 0.174 0.000 1.568 275 M HN 0.702 nan 8.290 nan 0.000 0.414 276 H N 2.975 122.099 119.070 0.090 0.000 2.899 276 H HA 0.209 4.758 4.556 -0.012 0.000 0.303 276 H C -0.594 174.792 175.328 0.096 0.000 1.042 276 H CA -0.507 55.569 56.048 0.045 0.000 1.479 276 H CB 0.525 30.304 29.762 0.029 0.000 1.493 276 H HN 0.632 nan 8.280 nan 0.000 0.534 277 C N 5.453 124.876 119.300 0.204 0.000 2.264 277 C HA 0.166 4.619 4.460 -0.012 0.000 0.322 277 C C 0.381 175.402 174.990 0.052 0.000 1.210 277 C CA -0.924 58.224 59.018 0.217 0.000 1.539 277 C CB -0.869 27.091 27.740 0.365 0.000 2.167 277 C HN 0.824 nan 8.230 nan 0.000 0.463 278 H N 2.421 121.507 119.070 0.028 0.000 2.683 278 H HA 0.309 4.858 4.556 -0.012 0.000 0.339 278 H C -0.269 174.895 175.328 -0.274 0.000 1.081 278 H CA 0.421 56.420 56.048 -0.082 0.000 1.432 278 H CB 1.018 30.733 29.762 -0.078 0.000 1.462 278 H HN 0.658 nan 8.280 nan 0.000 0.557 279 Q N 1.410 121.048 119.800 -0.270 0.000 2.315 279 Q HA 0.411 4.744 4.340 -0.012 0.000 0.273 279 Q C -1.083 174.660 176.000 -0.428 0.000 1.053 279 Q CA -0.841 54.616 55.803 -0.577 0.000 0.817 279 Q CB 2.819 31.163 28.738 -0.657 0.000 1.326 279 Q HN 0.780 nan 8.270 nan 0.000 0.423 280 S N 1.482 116.966 115.700 -0.360 0.000 2.550 280 S HA 0.707 5.170 4.470 -0.012 0.000 0.270 280 S C -1.357 173.256 174.600 0.021 0.000 1.145 280 S CA -0.825 57.284 58.200 -0.153 0.000 0.852 280 S CB 0.992 64.231 63.200 0.065 0.000 1.119 280 S HN 0.502 nan 8.310 nan 0.000 0.465 281 L N 1.435 122.694 121.223 0.060 0.000 2.325 281 L HA 0.700 5.033 4.340 -0.012 0.000 0.278 281 L C -1.243 175.817 176.870 0.316 0.000 1.023 281 L CA -0.517 54.423 54.840 0.168 0.000 0.811 281 L CB 1.263 43.365 42.059 0.072 0.000 1.249 281 L HN 0.728 nan 8.230 nan 0.000 0.431 282 W N 2.018 123.330 121.300 0.020 0.000 2.936 282 W HA 0.591 5.244 4.660 -0.012 0.000 0.338 282 W C -0.461 176.079 176.519 0.035 0.000 1.121 282 W CA -0.692 56.692 57.345 0.065 0.000 1.209 282 W CB 1.810 31.385 29.460 0.192 0.000 1.420 282 W HN 0.195 nan 8.180 nan 0.000 0.516 283 K N 2.049 122.567 120.400 0.197 0.000 2.482 283 K HA 0.204 4.517 4.320 -0.012 0.000 0.251 283 K C -0.687 175.990 176.600 0.128 0.000 0.936 283 K CA -0.419 55.944 56.287 0.127 0.000 0.791 283 K CB 1.296 33.828 32.500 0.053 0.000 1.213 283 K HN 0.584 nan 8.250 nan 0.000 0.428 284 D N 3.061 123.536 120.400 0.126 0.000 2.686 284 D HA -0.199 4.434 4.640 -0.012 0.000 0.235 284 D C 0.585 176.978 176.300 0.154 0.000 1.160 284 D CA 1.702 55.769 54.000 0.111 0.000 0.645 284 D CB -1.012 39.828 40.800 0.067 0.000 1.039 284 D HN 1.102 nan 8.370 nan 0.000 0.423 285 G N -1.290 107.663 108.800 0.255 0.000 2.166 285 G HA2 -0.115 3.837 3.960 -0.012 0.000 0.260 285 G HA3 -0.115 3.837 3.960 -0.012 0.000 0.260 285 G C 0.334 175.489 174.900 0.424 0.000 0.986 285 G CA 0.839 46.150 45.100 0.352 0.000 0.683 285 G HN 1.215 nan 8.290 nan 0.000 0.527 286 A N 0.276 123.239 122.820 0.238 0.000 2.365 286 A HA 0.910 5.223 4.320 -0.012 0.000 0.318 286 A C -2.277 174.928 177.584 -0.632 0.000 1.091 286 A CA -1.499 50.457 52.037 -0.135 0.000 0.763 286 A CB 2.220 21.163 19.000 -0.096 0.000 1.248 286 A HN 0.132 nan 8.150 nan 0.000 0.442 287 P HA 0.288 nan 4.420 nan 0.000 0.274 287 P C -0.149 176.753 177.300 -0.663 0.000 1.231 287 P CA -0.055 62.090 63.100 -1.592 0.000 0.790 287 P CB 0.990 31.926 31.700 -1.274 0.000 0.951 288 L N 1.040 121.973 121.223 -0.482 0.000 2.966 288 L HA 0.200 4.533 4.340 -0.012 0.000 0.262 288 L C 1.795 178.572 176.870 -0.154 0.000 1.165 288 L CA 0.112 54.817 54.840 -0.225 0.000 0.978 288 L CB -0.056 41.924 42.059 -0.132 0.000 1.337 288 L HN 0.221 nan 8.230 nan 0.000 0.563 289 M N -0.975 118.527 119.600 -0.163 0.000 2.510 289 M HA 0.116 4.589 4.480 -0.012 0.000 0.256 289 M C 0.378 176.657 176.300 -0.034 0.000 1.132 289 M CA 0.506 55.747 55.300 -0.099 0.000 1.105 289 M CB -0.293 32.246 32.600 -0.102 0.000 1.375 289 M HN 0.015 nan 8.290 nan 0.000 0.477 290 Y N 1.598 121.801 120.300 -0.162 0.000 2.320 290 Y HA 0.391 4.934 4.550 -0.012 0.000 0.324 290 Y C -0.706 175.132 175.900 -0.105 0.000 1.190 290 Y CA -0.562 57.462 58.100 -0.127 0.000 1.215 290 Y CB 0.777 39.158 38.460 -0.133 0.000 1.221 290 Y HN 0.025 nan 8.280 nan 0.000 0.486 291 D N 3.902 123.758 120.400 -0.906 0.000 2.688 291 D HA 0.100 4.733 4.640 -0.012 0.000 0.210 291 D C -0.155 175.634 176.300 -0.852 0.000 1.333 291 D CA -0.288 53.293 54.000 -0.698 0.000 0.920 291 D CB 1.105 41.711 40.800 -0.324 0.000 1.554 291 D HN 0.803 nan 8.370 nan 0.000 0.579 292 E N 0.711 120.470 120.200 -0.736 0.000 2.160 292 E HA -0.184 4.159 4.350 -0.012 0.000 0.195 292 E C 1.706 178.169 176.600 -0.229 0.000 0.991 292 E CA 1.834 57.997 56.400 -0.396 0.000 0.810 292 E CB 0.086 29.715 29.700 -0.118 0.000 0.742 292 E HN 0.621 nan 8.360 nan 0.000 0.466 293 T N -1.164 113.274 114.554 -0.194 0.000 2.985 293 T HA 0.041 4.383 4.350 -0.012 0.000 0.266 293 T C 1.205 175.852 174.700 -0.088 0.000 1.076 293 T CA 0.385 62.420 62.100 -0.108 0.000 1.135 293 T CB -0.241 68.578 68.868 -0.081 0.000 0.890 293 T HN 0.129 nan 8.240 nan 0.000 0.480 294 G N 0.324 109.049 108.800 -0.124 0.000 2.569 294 G HA2 0.386 4.338 3.960 -0.012 0.000 0.249 294 G HA3 0.386 4.338 3.960 -0.012 0.000 0.249 294 G C -0.760 174.130 174.900 -0.016 0.000 1.216 294 G CA -0.851 44.213 45.100 -0.059 0.000 0.845 294 G HN 0.502 nan 8.290 nan 0.000 0.568 295 Y N 1.364 121.646 120.300 -0.030 0.000 2.717 295 Y HA 0.251 4.794 4.550 -0.012 0.000 0.330 295 Y C 1.067 176.978 175.900 0.018 0.000 1.217 295 Y CA 0.564 58.664 58.100 -0.001 0.000 1.506 295 Y CB 0.366 38.841 38.460 0.024 0.000 1.268 295 Y HN 1.389 nan 8.280 nan 0.000 0.561 296 A N 3.998 126.322 122.820 -0.827 0.000 2.826 296 A HA -0.139 4.174 4.320 -0.012 0.000 0.274 296 A C 1.594 179.031 177.584 -0.244 0.000 1.443 296 A CA 1.430 53.097 52.037 -0.618 0.000 0.833 296 A CB -2.369 16.168 19.000 -0.772 0.000 1.023 296 A HN 2.624 nan 8.150 nan 0.000 0.600 297 G N -2.802 105.874 108.800 -0.207 0.000 2.160 297 G HA2 -0.191 3.762 3.960 -0.012 0.000 0.251 297 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.251 297 G C -0.021 174.737 174.900 -0.236 0.000 1.008 297 G CA 0.521 45.482 45.100 -0.231 0.000 0.724 297 G HN 1.492 nan 8.290 nan 0.000 0.514 298 L N 1.708 122.840 121.223 -0.151 0.000 2.275 298 L HA 0.556 4.889 4.340 -0.012 0.000 0.288 298 L C 1.355 178.144 176.870 -0.136 0.000 1.046 298 L CA -0.240 54.538 54.840 -0.102 0.000 0.805 298 L CB 1.540 43.587 42.059 -0.019 0.000 1.193 298 L HN 0.399 nan 8.230 nan 0.000 0.426 299 S N 0.641 116.255 115.700 -0.144 0.000 2.617 299 S HA 0.070 4.532 4.470 -0.012 0.000 0.259 299 S C 0.671 175.179 174.600 -0.153 0.000 1.301 299 S CA -0.530 57.585 58.200 -0.142 0.000 0.984 299 S CB 0.924 64.054 63.200 -0.117 0.000 0.954 299 S HN 0.617 nan 8.310 nan 0.000 0.572 300 D N 1.110 121.415 120.400 -0.158 0.000 2.123 300 D HA -0.048 4.585 4.640 -0.012 0.000 0.196 300 D C 2.060 178.189 176.300 -0.285 0.000 0.992 300 D CA 1.911 55.750 54.000 -0.268 0.000 0.833 300 D CB -1.004 39.716 40.800 -0.134 0.000 0.954 300 D HN 0.737 nan 8.370 nan 0.000 0.455 301 T N 0.472 114.977 114.554 -0.082 0.000 2.746 301 T HA -0.108 4.235 4.350 -0.012 0.000 0.267 301 T C 2.029 176.739 174.700 0.017 0.000 1.039 301 T CA 1.482 63.596 62.100 0.024 0.000 1.142 301 T CB -0.321 68.562 68.868 0.026 0.000 0.866 301 T HN 0.195 nan 8.240 nan 0.000 0.444 302 A N 1.815 124.597 122.820 -0.063 0.000 1.858 302 A HA -0.098 4.214 4.320 -0.012 0.000 0.216 302 A C 2.328 179.861 177.584 -0.084 0.000 1.190 302 A CA 1.835 53.826 52.037 -0.077 0.000 0.617 302 A CB -0.649 18.285 19.000 -0.109 0.000 0.827 302 A HN 0.426 nan 8.150 nan 0.000 0.443 303 R N -1.054 119.342 120.500 -0.174 0.000 2.081 303 R HA -0.193 4.139 4.340 -0.012 0.000 0.235 303 R C 1.999 178.205 176.300 -0.157 0.000 1.131 303 R CA 1.992 57.949 56.100 -0.240 0.000 0.960 303 R CB -0.475 29.670 30.300 -0.259 0.000 0.856 303 R HN 0.788 nan 8.270 nan 0.000 0.436 304 H N -1.915 117.139 119.070 -0.026 0.000 2.389 304 H HA -0.159 4.390 4.556 -0.012 0.000 0.299 304 H C 1.707 177.039 175.328 0.007 0.000 1.081 304 H CA 1.494 57.532 56.048 -0.016 0.000 1.345 304 H CB -0.114 29.646 29.762 -0.003 0.000 1.393 304 H HN 0.284 nan 8.280 nan 0.000 0.520 305 Y N 1.220 121.536 120.300 0.028 0.000 2.128 305 Y HA -0.254 4.288 4.550 -0.012 0.000 0.284 305 Y C 2.254 178.113 175.900 -0.068 0.000 1.154 305 Y CA 1.465 59.559 58.100 -0.011 0.000 1.149 305 Y CB -0.182 38.260 38.460 -0.030 0.000 0.976 305 Y HN 0.086 nan 8.280 nan 0.000 0.505 306 I N -0.315 120.323 120.570 0.113 0.000 2.208 306 I HA -0.319 3.844 4.170 -0.012 0.000 0.245 306 I C 2.681 178.750 176.117 -0.080 0.000 1.097 306 I CA 1.398 62.663 61.300 -0.058 0.000 1.363 306 I CB -1.064 36.731 38.000 -0.342 0.000 1.051 306 I HN 0.396 nan 8.210 nan 0.000 0.413 307 G N 0.644 109.407 108.800 -0.060 0.000 2.476 307 G HA2 -0.253 3.700 3.960 -0.012 0.000 0.218 307 G HA3 -0.253 3.700 3.960 -0.012 0.000 0.218 307 G C 1.701 176.578 174.900 -0.038 0.000 1.164 307 G CA 1.002 46.084 45.100 -0.029 0.000 0.768 307 G HN 0.511 nan 8.290 nan 0.000 0.560 308 G N 0.680 109.448 108.800 -0.053 0.000 2.421 308 G HA2 -0.131 3.822 3.960 -0.012 0.000 0.216 308 G HA3 -0.131 3.822 3.960 -0.012 0.000 0.216 308 G C 1.831 176.681 174.900 -0.084 0.000 1.171 308 G CA 0.771 45.838 45.100 -0.055 0.000 0.775 308 G HN 0.425 nan 8.290 nan 0.000 0.543 309 L N -0.135 121.002 121.223 -0.143 0.000 1.989 309 L HA -0.048 4.284 4.340 -0.012 0.000 0.211 309 L C 2.950 179.739 176.870 -0.135 0.000 1.071 309 L CA 0.851 55.563 54.840 -0.213 0.000 0.749 309 L CB -0.402 41.484 42.059 -0.289 0.000 0.890 309 L HN 0.192 nan 8.230 nan 0.000 0.431 310 L N -1.339 119.850 121.223 -0.057 0.000 2.093 310 L HA -0.225 4.108 4.340 -0.012 0.000 0.208 310 L C 2.638 179.504 176.870 -0.006 0.000 1.085 310 L CA 0.998 55.846 54.840 0.014 0.000 0.755 310 L CB -0.674 41.421 42.059 0.060 0.000 0.904 310 L HN 0.337 nan 8.230 nan 0.000 0.435 311 H N -0.694 118.275 119.070 -0.167 0.000 2.357 311 H HA -0.120 4.429 4.556 -0.012 0.000 0.301 311 H C 2.077 177.183 175.328 -0.370 0.000 1.082 311 H CA 1.615 57.490 56.048 -0.289 0.000 1.342 311 H CB 0.142 29.653 29.762 -0.419 0.000 1.389 311 H HN 0.253 nan 8.280 nan 0.000 0.511 312 H N -0.531 118.343 119.070 -0.327 0.000 2.553 312 H HA 0.289 4.838 4.556 -0.012 0.000 0.265 312 H C 2.149 177.366 175.328 -0.185 0.000 0.964 312 H CA 0.603 56.383 56.048 -0.447 0.000 1.156 312 H CB -0.054 29.215 29.762 -0.822 0.000 1.411 312 H HN 0.517 nan 8.280 nan 0.000 0.558 313 A N 2.334 125.156 122.820 0.002 0.000 1.915 313 A HA -0.178 4.135 4.320 -0.012 0.000 0.220 313 A C -0.134 177.549 177.584 0.165 0.000 1.198 313 A CA 1.712 53.830 52.037 0.135 0.000 0.647 313 A CB -1.404 17.705 19.000 0.181 0.000 0.825 313 A HN 0.300 nan 8.150 nan 0.000 0.456 314 P HA -0.141 nan 4.420 nan 0.000 0.219 314 P C 1.786 179.164 177.300 0.129 0.000 1.146 314 P CA 1.971 65.132 63.100 0.102 0.000 0.808 314 P CB -0.111 31.614 31.700 0.041 0.000 0.779 315 S N -1.810 113.979 115.700 0.149 0.000 2.470 315 S HA 0.015 4.478 4.470 -0.012 0.000 0.222 315 S C 1.792 176.545 174.600 0.255 0.000 1.024 315 S CA 0.061 58.380 58.200 0.198 0.000 0.931 315 S CB -1.313 62.045 63.200 0.264 0.000 0.791 315 S HN -0.040 nan 8.310 nan 0.000 0.513 316 L N 2.054 123.453 121.223 0.293 0.000 2.083 316 L HA 0.179 4.511 4.340 -0.012 0.000 0.209 316 L C 2.123 179.212 176.870 0.365 0.000 1.083 316 L CA 1.541 56.592 54.840 0.351 0.000 0.752 316 L CB -0.712 41.522 42.059 0.292 0.000 0.899 316 L HN 0.373 nan 8.230 nan 0.000 0.433 317 L N -0.635 120.788 121.223 0.333 0.000 2.353 317 L HA -0.161 4.172 4.340 -0.012 0.000 0.220 317 L C 2.506 179.550 176.870 0.289 0.000 1.133 317 L CA 0.834 55.875 54.840 0.335 0.000 0.798 317 L CB -1.160 41.114 42.059 0.358 0.000 0.922 317 L HN 0.390 nan 8.230 nan 0.000 0.445 318 A N -0.291 122.639 122.820 0.182 0.000 2.070 318 A HA -0.144 4.169 4.320 -0.012 0.000 0.220 318 A C 1.847 179.377 177.584 -0.091 0.000 1.159 318 A CA 1.458 53.516 52.037 0.036 0.000 0.656 318 A CB -0.397 18.514 19.000 -0.148 0.000 0.800 318 A HN 0.407 nan 8.150 nan 0.000 0.453 319 F N -1.240 118.843 119.950 0.220 0.000 2.637 319 F HA 0.036 4.556 4.527 -0.012 0.000 0.284 319 F C 2.625 178.549 175.800 0.206 0.000 1.105 319 F CA 1.032 59.117 58.000 0.141 0.000 1.356 319 F CB 0.009 38.964 39.000 -0.076 0.000 1.096 319 F HN 0.231 nan 8.300 nan 0.000 0.616 320 T N -2.873 111.917 114.554 0.393 0.000 3.054 320 T HA 0.077 4.420 4.350 -0.012 0.000 0.259 320 T C 0.462 175.294 174.700 0.221 0.000 1.092 320 T CA 0.663 62.959 62.100 0.328 0.000 1.121 320 T CB -0.377 68.731 68.868 0.400 0.000 0.912 320 T HN 0.028 nan 8.240 nan 0.000 0.489 321 N N 1.931 120.757 118.700 0.211 0.000 2.703 321 N HA 0.310 5.043 4.740 -0.012 0.000 0.283 321 N C -2.589 173.025 175.510 0.173 0.000 1.851 321 N CA -1.215 51.889 53.050 0.089 0.000 0.826 321 N CB 1.847 40.292 38.487 -0.070 0.000 1.239 321 N HN 0.243 nan 8.380 nan 0.000 0.495 322 P HA 0.009 nan 4.420 nan 0.000 0.253 322 P C -0.215 177.197 177.300 0.186 0.000 1.260 322 P CA 0.525 63.790 63.100 0.275 0.000 0.800 322 P CB 0.084 32.030 31.700 0.410 0.000 1.162 323 T N -4.548 110.105 114.554 0.165 0.000 2.932 323 T HA 0.357 4.700 4.350 -0.012 0.000 0.289 323 T C 1.228 176.044 174.700 0.192 0.000 1.039 323 T CA -0.685 61.487 62.100 0.120 0.000 1.024 323 T CB 1.412 70.318 68.868 0.064 0.000 1.090 323 T HN -0.285 nan 8.240 nan 0.000 0.496 324 V N 1.740 121.732 119.914 0.131 0.000 2.343 324 V HA -0.180 3.933 4.120 -0.012 0.000 0.247 324 V C 2.889 179.077 176.094 0.157 0.000 1.051 324 V CA 2.187 64.582 62.300 0.159 0.000 1.036 324 V CB -1.033 30.824 31.823 0.057 0.000 0.654 324 V HN 1.022 nan 8.190 nan 0.000 0.451 325 N N 0.170 118.903 118.700 0.055 0.000 2.289 325 N HA -0.165 4.567 4.740 -0.012 0.000 0.184 325 N C 1.873 177.372 175.510 -0.018 0.000 1.016 325 N CA 1.464 54.519 53.050 0.007 0.000 0.872 325 N CB 0.032 38.495 38.487 -0.040 0.000 0.973 325 N HN 0.486 nan 8.380 nan 0.000 0.433 326 S N -0.100 115.559 115.700 -0.069 0.000 2.402 326 S HA -0.150 4.313 4.470 -0.012 0.000 0.233 326 S C 1.132 175.461 174.600 -0.452 0.000 1.030 326 S CA 1.115 59.136 58.200 -0.297 0.000 1.003 326 S CB -0.359 62.543 63.200 -0.497 0.000 0.813 326 S HN 0.497 nan 8.310 nan 0.000 0.477 327 Y N 0.749 121.074 120.300 0.041 0.000 2.490 327 Y HA 0.219 4.762 4.550 -0.012 0.000 0.281 327 Y C 1.908 177.832 175.900 0.040 0.000 1.174 327 Y CA 0.212 58.339 58.100 0.045 0.000 1.295 327 Y CB -0.031 38.456 38.460 0.045 0.000 1.062 327 Y HN 0.015 nan 8.280 nan 0.000 0.522 328 K N 0.040 120.482 120.400 0.070 0.000 2.365 328 K HA 0.007 4.320 4.320 -0.012 0.000 0.197 328 K C 2.075 178.675 176.600 0.000 0.000 1.042 328 K CA 0.420 56.735 56.287 0.046 0.000 0.987 328 K CB 0.125 32.645 32.500 0.034 0.000 0.779 328 K HN 0.186 nan 8.250 nan 0.000 0.484 329 R N -0.020 120.462 120.500 -0.030 0.000 2.105 329 R HA 0.162 4.494 4.340 -0.012 0.000 0.214 329 R C 0.171 176.454 176.300 -0.029 0.000 1.091 329 R CA 0.338 56.411 56.100 -0.045 0.000 1.007 329 R CB 0.190 30.464 30.300 -0.043 0.000 0.912 329 R HN 0.050 nan 8.270 nan 0.000 0.450 330 L N 4.035 125.243 121.223 -0.024 0.000 2.416 330 L HA 0.183 4.516 4.340 -0.012 0.000 0.243 330 L C -0.617 176.335 176.870 0.138 0.000 1.373 330 L CA -0.558 54.311 54.840 0.048 0.000 1.227 330 L CB 0.565 42.638 42.059 0.024 0.000 1.428 330 L HN 0.060 nan 8.230 nan 0.000 0.425 331 V N -1.033 118.965 119.914 0.141 0.000 2.394 331 V HA 0.321 4.433 4.120 -0.012 0.000 0.282 331 V C -1.639 174.668 176.094 0.356 0.000 1.031 331 V CA -2.005 60.435 62.300 0.234 0.000 0.881 331 V CB 1.088 33.020 31.823 0.182 0.000 0.982 331 V HN 0.205 nan 8.190 nan 0.000 0.451 332 P HA -0.055 nan 4.420 nan 0.000 0.228 332 P C 0.991 178.341 177.300 0.083 0.000 1.143 332 P CA 1.747 64.942 63.100 0.159 0.000 0.771 332 P CB -0.047 31.723 31.700 0.117 0.000 0.764 333 G N -3.458 105.365 108.800 0.038 0.000 4.683 333 G HA2 0.347 4.300 3.960 -0.012 0.000 0.273 333 G HA3 0.347 4.300 3.960 -0.012 0.000 0.273 333 G C -0.616 173.839 174.900 -0.741 0.000 1.065 333 G CA -0.102 44.774 45.100 -0.373 0.000 0.837 333 G HN 0.105 nan 8.290 nan 0.000 0.526 334 Y N -0.779 119.546 120.300 0.041 0.000 3.320 334 Y HA 0.360 4.903 4.550 -0.012 0.000 0.276 334 Y C 1.281 177.201 175.900 0.033 0.000 2.015 334 Y CA -0.952 57.169 58.100 0.035 0.000 0.982 334 Y CB 0.395 38.877 38.460 0.036 0.000 1.555 334 Y HN -0.029 nan 8.280 nan 0.000 0.545 335 E N 0.855 121.198 120.200 0.238 0.000 2.502 335 E HA 0.195 4.538 4.350 -0.012 0.000 0.194 335 E C 0.177 176.849 176.600 0.121 0.000 1.062 335 E CA 0.398 56.879 56.400 0.134 0.000 0.867 335 E CB -0.155 29.606 29.700 0.102 0.000 0.888 335 E HN 0.468 nan 8.360 nan 0.000 0.510 336 A N 4.213 127.129 122.820 0.159 0.000 2.583 336 A HA -0.007 4.306 4.320 -0.012 0.000 0.249 336 A C -1.802 175.839 177.584 0.095 0.000 1.035 336 A CA -0.691 51.420 52.037 0.124 0.000 0.777 336 A CB -0.294 18.804 19.000 0.164 0.000 0.942 336 A HN -0.041 nan 8.150 nan 0.000 0.516 337 P HA 0.039 nan 4.420 nan 0.000 0.238 337 P C 0.329 177.667 177.300 0.064 0.000 1.679 337 P CA 0.484 63.615 63.100 0.051 0.000 1.080 337 P CB -0.641 31.068 31.700 0.015 0.000 1.961 338 I N -2.941 117.684 120.570 0.091 0.000 4.227 338 I HA 0.271 4.434 4.170 -0.012 0.000 0.334 338 I C 0.190 176.376 176.117 0.116 0.000 1.341 338 I CA -0.355 61.013 61.300 0.112 0.000 1.123 338 I CB -0.176 37.898 38.000 0.124 0.000 1.097 338 I HN -0.175 nan 8.210 nan 0.000 0.399 339 N N 3.392 122.154 118.700 0.104 0.000 2.420 339 N HA 0.278 5.010 4.740 -0.012 0.000 0.262 339 N C -0.083 175.500 175.510 0.120 0.000 1.144 339 N CA 0.027 53.136 53.050 0.098 0.000 0.952 339 N CB 1.865 40.398 38.487 0.077 0.000 1.081 339 N HN 0.334 nan 8.380 nan 0.000 0.480 340 L N 2.950 124.244 121.223 0.118 0.000 2.697 340 L HA 0.067 4.400 4.340 -0.012 0.000 0.239 340 L C 0.261 177.211 176.870 0.134 0.000 1.430 340 L CA -0.305 54.617 54.840 0.136 0.000 1.193 340 L CB -0.821 41.306 42.059 0.112 0.000 1.516 340 L HN 0.255 nan 8.230 nan 0.000 0.439 341 V N -2.675 117.328 119.914 0.147 0.000 3.102 341 V HA 0.574 4.686 4.120 -0.012 0.000 0.312 341 V C -0.643 175.593 176.094 0.237 0.000 1.135 341 V CA -1.114 61.280 62.300 0.157 0.000 1.022 341 V CB 1.673 33.536 31.823 0.066 0.000 1.056 341 V HN 0.284 nan 8.190 nan 0.000 0.436 342 Y N 0.212 120.553 120.300 0.068 0.000 2.457 342 Y HA 0.917 5.460 4.550 -0.012 0.000 0.333 342 Y C 0.059 176.017 175.900 0.097 0.000 1.119 342 Y CA -0.227 57.928 58.100 0.091 0.000 1.143 342 Y CB 1.922 40.444 38.460 0.103 0.000 1.230 342 Y HN 0.991 nan 8.280 nan 0.000 0.469 343 S N 0.941 116.707 115.700 0.110 0.000 2.615 343 S HA 0.237 4.700 4.470 -0.012 0.000 0.269 343 S C -0.474 174.195 174.600 0.115 0.000 1.161 343 S CA -0.665 57.563 58.200 0.046 0.000 0.817 343 S CB 2.183 65.401 63.200 0.029 0.000 1.131 343 S HN 0.931 nan 8.310 nan 0.000 0.467 344 Q N -0.406 119.453 119.800 0.098 0.000 2.322 344 Q HA 0.389 4.722 4.340 -0.012 0.000 0.250 344 Q C 1.472 177.497 176.000 0.042 0.000 0.853 344 Q CA -0.033 55.807 55.803 0.061 0.000 0.951 344 Q CB 0.287 29.040 28.738 0.025 0.000 1.114 344 Q HN 0.646 nan 8.270 nan 0.000 0.523 345 R N -0.792 119.734 120.500 0.044 0.000 2.412 345 R HA 0.184 4.516 4.340 -0.012 0.000 0.212 345 R C 0.138 176.457 176.300 0.032 0.000 0.878 345 R CA -0.151 55.970 56.100 0.034 0.000 1.022 345 R CB 0.455 30.775 30.300 0.033 0.000 1.265 345 R HN -0.058 nan 8.270 nan 0.000 0.620 346 N N 2.673 121.391 118.700 0.031 0.000 2.399 346 N HA -0.013 4.720 4.740 -0.012 0.000 0.259 346 N C -0.345 175.182 175.510 0.029 0.000 1.160 346 N CA 0.259 53.327 53.050 0.029 0.000 0.946 346 N CB 0.646 39.148 38.487 0.025 0.000 1.156 346 N HN 0.039 nan 8.380 nan 0.000 0.489 347 R N 2.432 122.948 120.500 0.028 0.000 4.779 347 R HA 0.057 4.390 4.340 -0.012 0.000 0.217 347 R C 0.314 176.632 176.300 0.030 0.000 1.934 347 R CA 0.071 56.183 56.100 0.020 0.000 1.623 347 R CB -0.342 29.974 30.300 0.027 0.000 1.364 347 R HN 0.453 nan 8.270 nan 0.000 0.799 348 S N -1.373 114.348 115.700 0.035 0.000 2.760 348 S HA 0.260 4.723 4.470 -0.012 0.000 0.263 348 S C -0.476 174.158 174.600 0.058 0.000 1.007 348 S CA -0.078 58.152 58.200 0.049 0.000 1.358 348 S CB 0.605 63.836 63.200 0.051 0.000 1.228 348 S HN 0.371 nan 8.310 nan 0.000 0.684 349 A N 0.510 123.364 122.820 0.058 0.000 2.312 349 A HA 0.585 4.898 4.320 -0.012 0.000 0.326 349 A C 1.453 179.101 177.584 0.106 0.000 1.172 349 A CA -0.325 51.764 52.037 0.088 0.000 0.821 349 A CB 0.229 19.286 19.000 0.094 0.000 1.166 349 A HN 0.507 nan 8.150 nan 0.000 0.493 350 C N 0.880 120.278 119.300 0.163 0.000 2.398 350 C HA -0.029 4.423 4.460 -0.012 0.000 0.276 350 C C 1.137 176.320 174.990 0.321 0.000 1.222 350 C CA 0.826 59.990 59.018 0.244 0.000 1.746 350 C CB -0.920 27.067 27.740 0.413 0.000 2.039 350 C HN 0.532 nan 8.230 nan 0.000 0.470 351 V N 1.196 121.290 119.914 0.301 0.000 2.384 351 V HA 0.426 4.539 4.120 -0.012 0.000 0.287 351 V C -0.010 176.203 176.094 0.199 0.000 1.020 351 V CA -0.297 62.171 62.300 0.279 0.000 0.850 351 V CB 1.284 33.261 31.823 0.257 0.000 0.987 351 V HN 0.339 nan 8.190 nan 0.000 0.436 352 R N 4.222 124.790 120.500 0.112 0.000 2.637 352 R HA 0.624 4.957 4.340 -0.012 0.000 0.291 352 R C -1.338 175.004 176.300 0.070 0.000 0.963 352 R CA -0.848 55.298 56.100 0.077 0.000 0.901 352 R CB 1.689 31.986 30.300 -0.005 0.000 1.160 352 R HN 0.515 nan 8.270 nan 0.000 0.457 353 I N 5.737 126.363 120.570 0.092 0.000 2.337 353 I HA 0.279 4.442 4.170 -0.012 0.000 0.285 353 I C -2.085 174.054 176.117 0.036 0.000 1.041 353 I CA -2.967 58.373 61.300 0.066 0.000 1.199 353 I CB 0.794 38.846 38.000 0.088 0.000 1.370 353 I HN 0.347 nan 8.210 nan 0.000 0.470 354 P HA 0.173 nan 4.420 nan 0.000 0.268 354 P C -0.081 177.235 177.300 0.026 0.000 1.205 354 P CA -0.047 63.081 63.100 0.047 0.000 0.771 354 P CB 0.942 32.699 31.700 0.096 0.000 0.858 355 I N 2.780 123.361 120.570 0.019 0.000 2.379 355 I HA 0.074 4.237 4.170 -0.012 0.000 0.290 355 I C 1.313 177.433 176.117 0.003 0.000 1.063 355 I CA 0.359 61.661 61.300 0.004 0.000 1.351 355 I CB 0.230 38.230 38.000 -0.000 0.000 1.410 355 I HN 0.412 nan 8.210 nan 0.000 0.505 356 T N 1.194 115.747 114.554 -0.002 0.000 3.111 356 T HA 0.438 4.781 4.350 -0.012 0.000 0.284 356 T C 0.926 175.610 174.700 -0.027 0.000 0.983 356 T CA -0.015 62.076 62.100 -0.015 0.000 0.900 356 T CB 0.413 69.269 68.868 -0.019 0.000 1.132 356 T HN 0.896 nan 8.240 nan 0.000 0.531 357 G N 2.586 111.380 108.800 -0.011 0.000 2.566 357 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.280 357 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.280 357 G C 0.973 175.873 174.900 -0.001 0.000 1.225 357 G CA 0.860 45.956 45.100 -0.007 0.000 0.966 357 G HN 1.325 nan 8.290 nan 0.000 0.560 358 S N -0.020 115.656 115.700 -0.040 0.000 2.540 358 S HA 0.236 4.698 4.470 -0.012 0.000 0.218 358 S C 0.705 175.090 174.600 -0.358 0.000 0.977 358 S CA 0.918 59.068 58.200 -0.083 0.000 0.918 358 S CB 0.177 63.386 63.200 0.014 0.000 0.806 358 S HN 1.028 nan 8.310 nan 0.000 0.496 359 N N 4.140 122.667 118.700 -0.289 0.000 2.416 359 N HA 0.185 4.918 4.740 -0.012 0.000 0.271 359 N C -1.263 173.943 175.510 -0.506 0.000 1.245 359 N CA -1.920 50.943 53.050 -0.311 0.000 0.940 359 N CB 1.048 39.440 38.487 -0.160 0.000 1.175 359 N HN 0.109 nan 8.380 nan 0.000 0.483 360 P HA -0.140 nan 4.420 nan 0.000 0.218 360 P C 0.539 177.647 177.300 -0.321 0.000 1.149 360 P CA 1.329 63.976 63.100 -0.755 0.000 0.817 360 P CB 0.376 31.777 31.700 -0.498 0.000 0.785 361 K N 0.147 120.439 120.400 -0.180 0.000 2.097 361 K HA -0.020 4.292 4.320 -0.012 0.000 0.206 361 K C 2.205 178.864 176.600 0.100 0.000 1.049 361 K CA 1.439 57.751 56.287 0.041 0.000 0.933 361 K CB -0.496 32.113 32.500 0.182 0.000 0.717 361 K HN 0.060 nan 8.250 nan 0.000 0.442 362 A N 1.560 124.368 122.820 -0.020 0.000 2.167 362 A HA -0.046 4.267 4.320 -0.012 0.000 0.214 362 A C 0.900 178.468 177.584 -0.026 0.000 1.151 362 A CA 0.309 52.331 52.037 -0.025 0.000 0.735 362 A CB -0.073 18.900 19.000 -0.046 0.000 0.802 362 A HN 0.005 nan 8.150 nan 0.000 0.467 363 K N 1.639 122.022 120.400 -0.027 0.000 2.412 363 K HA 0.231 4.543 4.320 -0.012 0.000 0.281 363 K C 0.304 176.898 176.600 -0.011 0.000 1.027 363 K CA 0.286 56.579 56.287 0.010 0.000 0.989 363 K CB 0.033 32.591 32.500 0.097 0.000 0.935 363 K HN 0.664 nan 8.250 nan 0.000 0.475 364 R N 2.346 122.833 120.500 -0.022 0.000 2.728 364 R HA 0.480 4.812 4.340 -0.012 0.000 0.274 364 R C -1.523 174.742 176.300 -0.058 0.000 1.030 364 R CA -1.127 54.935 56.100 -0.064 0.000 0.876 364 R CB 0.153 30.418 30.300 -0.060 0.000 1.259 364 R HN 0.310 nan 8.270 nan 0.000 0.468 365 L N -1.743 119.412 121.223 -0.113 0.000 2.346 365 L HA 0.642 4.974 4.340 -0.012 0.000 0.276 365 L C -0.420 176.397 176.870 -0.089 0.000 1.006 365 L CA -0.623 54.171 54.840 -0.077 0.000 0.817 365 L CB 1.920 43.927 42.059 -0.086 0.000 1.272 365 L HN 0.772 nan 8.230 nan 0.000 0.421 366 E N 2.385 122.530 120.200 -0.092 0.000 2.092 366 E HA 0.280 4.623 4.350 -0.012 0.000 0.271 366 E C -1.621 174.995 176.600 0.028 0.000 0.919 366 E CA -0.751 55.519 56.400 -0.217 0.000 0.760 366 E CB 0.867 30.309 29.700 -0.431 0.000 1.106 366 E HN 0.607 nan 8.360 nan 0.000 0.408 367 F N 4.737 124.648 119.950 -0.064 0.000 2.413 367 F HA 0.268 4.788 4.527 -0.012 0.000 0.359 367 F C 0.750 176.585 175.800 0.059 0.000 1.122 367 F CA -0.562 57.464 58.000 0.044 0.000 1.160 367 F CB 0.583 39.664 39.000 0.135 0.000 1.146 367 F HN 0.556 nan 8.300 nan 0.000 0.514 368 R N 1.909 122.299 120.500 -0.183 0.000 2.265 368 R HA 0.035 4.367 4.340 -0.012 0.000 0.194 368 R C 1.957 178.163 176.300 -0.158 0.000 0.931 368 R CA 0.684 56.691 56.100 -0.154 0.000 1.032 368 R CB 0.175 30.345 30.300 -0.217 0.000 0.980 368 R HN 0.546 nan 8.270 nan 0.000 0.497 369 S N 1.175 116.559 115.700 -0.526 0.000 2.383 369 S HA 0.009 4.472 4.470 -0.012 0.000 0.227 369 S C -1.810 172.646 174.600 -0.241 0.000 1.026 369 S CA 0.573 58.542 58.200 -0.385 0.000 0.981 369 S CB -0.688 62.220 63.200 -0.488 0.000 0.818 369 S HN 0.185 nan 8.310 nan 0.000 0.472 370 P HA 0.203 nan 4.420 nan 0.000 0.271 370 P C -0.551 176.768 177.300 0.032 0.000 1.233 370 P CA 0.013 63.099 63.100 -0.024 0.000 0.789 370 P CB 0.385 32.150 31.700 0.109 0.000 0.951 371 D N -2.186 118.254 120.400 0.068 0.000 2.687 371 D HA 0.317 4.950 4.640 -0.012 0.000 0.264 371 D C -0.232 176.152 176.300 0.141 0.000 1.091 371 D CA -0.678 53.376 54.000 0.089 0.000 1.123 371 D CB 0.080 40.910 40.800 0.051 0.000 1.407 371 D HN -0.015 nan 8.370 nan 0.000 0.591 372 S N -1.131 114.680 115.700 0.185 0.000 2.660 372 S HA 0.067 4.530 4.470 -0.012 0.000 0.227 372 S C 1.191 175.880 174.600 0.148 0.000 0.948 372 S CA 0.088 58.406 58.200 0.196 0.000 0.948 372 S CB -0.504 62.912 63.200 0.361 0.000 0.779 372 S HN 0.525 nan 8.310 nan 0.000 0.487 373 S N 0.445 116.228 115.700 0.138 0.000 2.593 373 S HA 0.290 4.753 4.470 -0.012 0.000 0.217 373 S C 1.088 175.762 174.600 0.124 0.000 0.966 373 S CA 0.214 58.489 58.200 0.125 0.000 0.914 373 S CB 0.255 63.516 63.200 0.102 0.000 0.776 373 S HN 0.467 nan 8.310 nan 0.000 0.523 374 G N 1.191 110.074 108.800 0.138 0.000 3.267 374 G HA2 0.394 4.347 3.960 -0.012 0.000 0.200 374 G HA3 0.394 4.347 3.960 -0.012 0.000 0.200 374 G C -0.983 174.006 174.900 0.149 0.000 1.603 374 G CA -0.495 44.723 45.100 0.196 0.000 0.753 374 G HN 0.341 nan 8.290 nan 0.000 0.755 375 N N 0.979 119.781 118.700 0.169 0.000 2.540 375 N HA 0.342 5.075 4.740 -0.012 0.000 0.275 375 N C -1.938 173.513 175.510 -0.099 0.000 1.053 375 N CA -1.789 51.315 53.050 0.089 0.000 0.876 375 N CB 2.843 41.461 38.487 0.219 0.000 1.284 375 N HN -0.035 nan 8.380 nan 0.000 0.518 376 P HA -0.079 nan 4.420 nan 0.000 0.219 376 P C 0.863 177.616 177.300 -0.912 0.000 1.150 376 P CA 1.039 63.628 63.100 -0.850 0.000 0.814 376 P CB 0.246 31.363 31.700 -0.972 0.000 0.787 377 Y N 0.341 120.405 120.300 -0.394 0.000 2.128 377 Y HA -0.138 4.404 4.550 -0.012 0.000 0.284 377 Y C 2.699 178.442 175.900 -0.262 0.000 1.154 377 Y CA 1.138 59.069 58.100 -0.282 0.000 1.149 377 Y CB -1.571 36.777 38.460 -0.186 0.000 0.976 377 Y HN -0.183 nan 8.280 nan 0.000 0.505 378 L N -1.077 120.102 121.223 -0.073 0.000 2.095 378 L HA -0.105 4.228 4.340 -0.012 0.000 0.204 378 L C 2.681 179.493 176.870 -0.097 0.000 1.080 378 L CA 0.854 55.595 54.840 -0.164 0.000 0.759 378 L CB -0.922 40.994 42.059 -0.238 0.000 0.914 378 L HN 0.208 nan 8.230 nan 0.000 0.439 379 A N 0.522 123.321 122.820 -0.035 0.000 1.858 379 A HA -0.200 4.113 4.320 -0.012 0.000 0.216 379 A C 2.058 179.775 177.584 0.223 0.000 1.190 379 A CA 1.507 53.618 52.037 0.125 0.000 0.617 379 A CB -0.723 18.359 19.000 0.136 0.000 0.827 379 A HN 0.262 nan 8.150 nan 0.000 0.443 380 F N 0.994 120.870 119.950 -0.123 0.000 2.102 380 F HA -0.122 4.398 4.527 -0.012 0.000 0.298 380 F C 2.877 178.496 175.800 -0.302 0.000 1.105 380 F CA 0.918 58.638 58.000 -0.467 0.000 1.239 380 F CB -1.420 37.044 39.000 -0.894 0.000 0.991 380 F HN 0.159 nan 8.300 nan 0.000 0.474 381 S N 0.366 116.083 115.700 0.028 0.000 2.353 381 S HA -0.214 4.249 4.470 -0.012 0.000 0.222 381 S C 2.401 177.107 174.600 0.177 0.000 1.035 381 S CA 1.335 59.584 58.200 0.082 0.000 1.025 381 S CB -0.858 62.337 63.200 -0.008 0.000 0.902 381 S HN 0.369 nan 8.310 nan 0.000 0.440 382 A N 1.295 124.191 122.820 0.126 0.000 1.940 382 A HA -0.092 4.221 4.320 -0.012 0.000 0.219 382 A C 2.167 179.835 177.584 0.140 0.000 1.176 382 A CA 1.593 53.610 52.037 -0.033 0.000 0.631 382 A CB -0.634 18.245 19.000 -0.201 0.000 0.814 382 A HN 0.480 nan 8.150 nan 0.000 0.446 383 M N -1.443 118.301 119.600 0.240 0.000 2.117 383 M HA -0.125 4.348 4.480 -0.012 0.000 0.262 383 M C 2.202 178.662 176.300 0.266 0.000 1.065 383 M CA 1.522 56.995 55.300 0.289 0.000 1.114 383 M CB -0.347 32.554 32.600 0.502 0.000 1.361 383 M HN 0.492 nan 8.290 nan 0.000 0.408 384 L N 0.378 121.826 121.223 0.375 0.000 2.027 384 L HA -0.183 4.150 4.340 -0.012 0.000 0.206 384 L C 2.270 179.227 176.870 0.144 0.000 1.074 384 L CA 1.747 56.799 54.840 0.353 0.000 0.745 384 L CB -0.423 41.886 42.059 0.418 0.000 0.898 384 L HN 0.237 nan 8.230 nan 0.000 0.433 385 M N -0.452 119.239 119.600 0.152 0.000 2.149 385 M HA -0.140 4.332 4.480 -0.012 0.000 0.261 385 M C 2.437 178.828 176.300 0.152 0.000 1.064 385 M CA 1.746 57.124 55.300 0.130 0.000 1.102 385 M CB -1.889 30.728 32.600 0.028 0.000 1.369 385 M HN 0.446 nan 8.290 nan 0.000 0.408 386 A N 0.372 123.264 122.820 0.120 0.000 1.877 386 A HA -0.020 4.293 4.320 -0.012 0.000 0.216 386 A C 2.487 179.943 177.584 -0.212 0.000 1.186 386 A CA 2.067 54.054 52.037 -0.083 0.000 0.620 386 A CB -1.499 17.435 19.000 -0.110 0.000 0.822 386 A HN 0.501 nan 8.150 nan 0.000 0.443 387 G N -0.288 108.195 108.800 -0.528 0.000 2.418 387 G HA2 -0.164 3.789 3.960 -0.012 0.000 0.217 387 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.217 387 G C 1.550 176.159 174.900 -0.485 0.000 1.158 387 G CA 1.053 45.445 45.100 -1.179 0.000 0.771 387 G HN 0.427 nan 8.290 nan 0.000 0.545 388 L N 0.157 121.270 121.223 -0.183 0.000 2.093 388 L HA -0.025 4.307 4.340 -0.012 0.000 0.208 388 L C 2.503 179.410 176.870 0.061 0.000 1.085 388 L CA 1.444 56.306 54.840 0.035 0.000 0.755 388 L CB -0.423 41.747 42.059 0.185 0.000 0.904 388 L HN 0.222 nan 8.230 nan 0.000 0.435 389 D N 0.137 120.578 120.400 0.067 0.000 2.144 389 D HA -0.151 4.482 4.640 -0.012 0.000 0.199 389 D C 2.142 178.469 176.300 0.044 0.000 0.984 389 D CA 1.301 55.356 54.000 0.091 0.000 0.834 389 D CB 0.043 40.926 40.800 0.138 0.000 0.955 389 D HN 0.222 nan 8.370 nan 0.000 0.465 390 G N 0.034 108.832 108.800 -0.003 0.000 2.422 390 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.218 390 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.218 390 G C 1.678 176.569 174.900 -0.015 0.000 1.146 390 G CA 0.715 45.801 45.100 -0.023 0.000 0.769 390 G HN 0.333 nan 8.290 nan 0.000 0.547 391 I N 0.134 120.716 120.570 0.019 0.000 2.193 391 I HA -0.064 4.099 4.170 -0.012 0.000 0.240 391 I C 2.760 178.853 176.117 -0.039 0.000 1.084 391 I CA 0.965 62.290 61.300 0.042 0.000 1.365 391 I CB -0.159 37.903 38.000 0.103 0.000 1.064 391 I HN 0.014 nan 8.210 nan 0.000 0.410 392 K N 0.706 121.102 120.400 -0.007 0.000 2.074 392 K HA -0.168 4.145 4.320 -0.012 0.000 0.209 392 K C 1.101 177.668 176.600 -0.055 0.000 1.048 392 K CA 1.379 57.658 56.287 -0.013 0.000 0.926 392 K CB -0.265 32.255 32.500 0.033 0.000 0.713 392 K HN 0.378 nan 8.250 nan 0.000 0.444 393 N N 0.902 119.558 118.700 -0.074 0.000 2.251 393 N HA 0.030 4.763 4.740 -0.012 0.000 0.217 393 N C -0.737 174.653 175.510 -0.200 0.000 1.124 393 N CA 0.111 53.097 53.050 -0.106 0.000 0.843 393 N CB 0.695 39.138 38.487 -0.073 0.000 1.024 393 N HN 0.079 nan 8.380 nan 0.000 0.501 394 K N 0.918 121.116 120.400 -0.335 0.000 3.177 394 K HA -0.174 4.138 4.320 -0.012 0.000 0.266 394 K C -0.299 176.036 176.600 -0.441 0.000 0.937 394 K CA 0.418 56.261 56.287 -0.740 0.000 0.702 394 K CB -1.462 30.680 32.500 -0.597 0.000 1.365 394 K HN 0.377 nan 8.250 nan 0.000 0.466 395 I N 1.847 122.280 120.570 -0.227 0.000 2.668 395 I HA -0.056 4.107 4.170 -0.012 0.000 0.285 395 I C 0.982 177.118 176.117 0.032 0.000 1.168 395 I CA 0.319 61.549 61.300 -0.116 0.000 1.424 395 I CB 0.351 38.260 38.000 -0.151 0.000 1.377 395 I HN 0.083 nan 8.210 nan 0.000 0.560 396 E N 8.583 128.792 120.200 0.015 0.000 2.167 396 E HA 0.321 4.664 4.350 -0.012 0.000 0.284 396 E C -2.045 174.573 176.600 0.031 0.000 1.016 396 E CA -1.747 54.692 56.400 0.065 0.000 0.817 396 E CB 0.860 30.591 29.700 0.052 0.000 1.080 396 E HN 0.360 nan 8.360 nan 0.000 0.397 397 P HA 0.103 nan 4.420 nan 0.000 0.274 397 P C -0.157 177.214 177.300 0.117 0.000 1.237 397 P CA -0.394 62.751 63.100 0.075 0.000 0.793 397 P CB 0.976 32.709 31.700 0.055 0.000 0.977 398 Q N 0.042 119.909 119.800 0.113 0.000 2.469 398 Q HA 0.236 4.568 4.340 -0.012 0.000 0.279 398 Q C 0.400 176.448 176.000 0.080 0.000 1.097 398 Q CA -0.131 55.718 55.803 0.077 0.000 0.951 398 Q CB 0.116 28.890 28.738 0.060 0.000 1.297 398 Q HN 0.587 nan 8.270 nan 0.000 0.465 399 A N 3.543 126.358 122.820 -0.009 0.000 2.546 399 A HA 0.155 4.468 4.320 -0.012 0.000 0.243 399 A C -1.952 175.497 177.584 -0.226 0.000 1.063 399 A CA -1.039 50.931 52.037 -0.111 0.000 0.757 399 A CB -0.524 18.407 19.000 -0.115 0.000 0.991 399 A HN 0.431 nan 8.150 nan 0.000 0.503 400 P HA 0.222 nan 4.420 nan 0.000 0.268 400 P C -0.759 176.306 177.300 -0.392 0.000 1.208 400 P CA -0.036 62.630 63.100 -0.724 0.000 0.777 400 P CB 0.574 31.519 31.700 -1.259 0.000 0.875 401 V N 2.258 122.018 119.914 -0.257 0.000 2.409 401 V HA 0.149 4.261 4.120 -0.012 0.000 0.290 401 V C 0.430 176.480 176.094 -0.074 0.000 1.017 401 V CA -0.069 62.153 62.300 -0.131 0.000 0.841 401 V CB 1.317 33.097 31.823 -0.071 0.000 1.003 401 V HN 0.412 nan 8.190 nan 0.000 0.426 402 D N 2.176 122.546 120.400 -0.049 0.000 2.366 402 D HA 0.134 4.767 4.640 -0.012 0.000 0.205 402 D C 0.678 176.981 176.300 0.004 0.000 1.022 402 D CA 0.595 54.595 54.000 0.001 0.000 0.868 402 D CB 0.560 41.380 40.800 0.034 0.000 0.953 402 D HN 0.486 nan 8.370 nan 0.000 0.514 403 K N 1.012 121.407 120.400 -0.007 0.000 2.098 403 K HA 0.201 4.514 4.320 -0.012 0.000 0.261 403 K C -0.079 176.522 176.600 0.002 0.000 0.987 403 K CA -0.791 55.496 56.287 -0.001 0.000 0.916 403 K CB 1.227 33.724 32.500 -0.006 0.000 1.039 403 K HN -0.164 nan 8.250 nan 0.000 0.455 414 A N 0.168 122.993 122.820 0.008 0.000 2.235 414 A HA 0.322 4.635 4.320 -0.012 0.000 0.208 414 A C 1.974 179.566 177.584 0.013 0.000 1.172 414 A CA 1.959 54.002 52.037 0.012 0.000 0.786 414 A CB -0.577 18.428 19.000 0.010 0.000 0.804 414 A HN 0.885 nan 8.150 nan 0.000 0.479 415 S N -0.387 115.319 115.700 0.010 0.000 2.383 415 S HA 0.047 4.510 4.470 -0.012 0.000 0.227 415 S C 0.706 175.315 174.600 0.015 0.000 1.026 415 S CA 0.395 58.601 58.200 0.009 0.000 0.981 415 S CB -0.354 62.848 63.200 0.003 0.000 0.818 415 S HN 0.486 nan 8.310 nan 0.000 0.472 416 I N 3.652 124.234 120.570 0.019 0.000 2.352 416 I HA 0.272 4.434 4.170 -0.012 0.000 0.290 416 I C -2.087 174.052 176.117 0.037 0.000 1.036 416 I CA -2.277 59.039 61.300 0.028 0.000 1.336 416 I CB 1.175 39.192 38.000 0.028 0.000 1.407 416 I HN 0.174 nan 8.210 nan 0.000 0.497 417 P HA 0.135 nan 4.420 nan 0.000 0.274 417 P C -1.165 176.173 177.300 0.064 0.000 1.231 417 P CA -0.396 62.733 63.100 0.049 0.000 0.790 417 P CB 0.767 32.497 31.700 0.049 0.000 0.951 418 Q N 0.310 120.150 119.800 0.066 0.000 2.248 418 Q HA 0.345 4.678 4.340 -0.012 0.000 0.263 418 Q C 0.143 176.199 176.000 0.095 0.000 1.007 418 Q CA -0.545 55.307 55.803 0.082 0.000 0.877 418 Q CB 1.343 30.127 28.738 0.077 0.000 1.315 418 Q HN 0.509 nan 8.270 nan 0.000 0.454 419 T N -0.997 113.630 114.554 0.122 0.000 2.918 419 T HA 0.326 4.669 4.350 -0.012 0.000 0.302 419 T C -2.239 172.539 174.700 0.130 0.000 1.045 419 T CA -1.273 60.914 62.100 0.145 0.000 1.114 419 T CB 0.003 68.987 68.868 0.192 0.000 0.965 419 T HN 0.217 nan 8.240 nan 0.000 0.540 420 P HA 0.146 nan 4.420 nan 0.000 0.269 420 P C 1.029 178.368 177.300 0.065 0.000 1.217 420 P CA -0.326 62.805 63.100 0.052 0.000 0.783 420 P CB 0.294 31.993 31.700 -0.001 0.000 0.898 421 T N -3.265 111.296 114.554 0.012 0.000 3.054 421 T HA 0.167 4.509 4.350 -0.012 0.000 0.255 421 T C 0.313 174.976 174.700 -0.061 0.000 1.035 421 T CA 0.014 62.158 62.100 0.073 0.000 0.941 421 T CB -0.077 68.845 68.868 0.091 0.000 1.026 421 T HN 0.235 nan 8.240 nan 0.000 0.533 422 Q N 0.246 119.830 119.800 -0.360 0.000 2.389 422 Q HA 0.430 4.763 4.340 -0.012 0.000 0.277 422 Q C 0.298 175.806 176.000 -0.821 0.000 1.082 422 Q CA -0.711 54.814 55.803 -0.462 0.000 0.810 422 Q CB 2.438 31.061 28.738 -0.191 0.000 1.374 422 Q HN 0.132 nan 8.270 nan 0.000 0.422 423 L N 2.321 123.114 121.223 -0.717 0.000 2.079 423 L HA -0.227 4.106 4.340 -0.012 0.000 0.210 423 L C 1.983 178.727 176.870 -0.211 0.000 1.081 423 L CA 2.735 57.326 54.840 -0.415 0.000 0.752 423 L CB -0.521 41.522 42.059 -0.028 0.000 0.896 423 L HN 0.806 nan 8.230 nan 0.000 0.433 424 S N -1.631 113.973 115.700 -0.161 0.000 2.382 424 S HA -0.184 4.279 4.470 -0.012 0.000 0.228 424 S C 1.730 176.279 174.600 -0.085 0.000 1.027 424 S CA 1.092 59.236 58.200 -0.093 0.000 0.991 424 S CB -0.786 62.374 63.200 -0.068 0.000 0.823 424 S HN 0.506 nan 8.310 nan 0.000 0.469 425 D N 1.868 122.198 120.400 -0.118 0.000 2.097 425 D HA -0.092 4.541 4.640 -0.012 0.000 0.195 425 D C 2.337 178.600 176.300 -0.061 0.000 0.989 425 D CA 1.680 55.630 54.000 -0.083 0.000 0.827 425 D CB -0.740 40.005 40.800 -0.091 0.000 0.966 425 D HN 0.527 nan 8.370 nan 0.000 0.456 426 V N -0.545 119.311 119.914 -0.098 0.000 2.667 426 V HA -0.130 3.982 4.120 -0.012 0.000 0.252 426 V C 2.120 178.227 176.094 0.021 0.000 1.065 426 V CA 0.866 63.159 62.300 -0.011 0.000 1.083 426 V CB -0.421 31.427 31.823 0.042 0.000 0.692 426 V HN 0.016 nan 8.190 nan 0.000 0.468 427 I N 1.136 121.704 120.570 -0.002 0.000 2.252 427 I HA -0.120 4.043 4.170 -0.012 0.000 0.245 427 I C 2.406 178.540 176.117 0.029 0.000 1.102 427 I CA 1.788 63.100 61.300 0.020 0.000 1.385 427 I CB -1.328 36.672 38.000 -0.000 0.000 1.064 427 I HN 0.346 nan 8.210 nan 0.000 0.414 428 D N 0.888 121.297 120.400 0.014 0.000 2.104 428 D HA -0.175 4.457 4.640 -0.012 0.000 0.194 428 D C 2.270 178.600 176.300 0.051 0.000 0.994 428 D CA 1.074 55.090 54.000 0.027 0.000 0.830 428 D CB -0.225 40.582 40.800 0.011 0.000 0.959 428 D HN 0.207 nan 8.370 nan 0.000 0.452 429 R N 0.257 120.787 120.500 0.049 0.000 2.096 429 R HA -0.088 4.245 4.340 -0.012 0.000 0.235 429 R C 2.362 178.731 176.300 0.115 0.000 1.127 429 R CA 0.274 56.415 56.100 0.070 0.000 0.968 429 R CB -1.059 29.276 30.300 0.058 0.000 0.861 429 R HN 0.261 nan 8.270 nan 0.000 0.440 430 L N 1.587 122.878 121.223 0.115 0.000 2.046 430 L HA -0.115 4.218 4.340 -0.012 0.000 0.208 430 L C 2.297 179.292 176.870 0.209 0.000 1.077 430 L CA 1.843 56.772 54.840 0.147 0.000 0.747 430 L CB -0.496 41.607 42.059 0.073 0.000 0.896 430 L HN 0.188 nan 8.230 nan 0.000 0.432 431 E N -0.628 119.662 120.200 0.150 0.000 2.110 431 E HA -0.232 4.111 4.350 -0.012 0.000 0.193 431 E C 1.963 178.724 176.600 0.267 0.000 0.988 431 E CA 1.137 57.644 56.400 0.178 0.000 0.804 431 E CB -0.141 29.617 29.700 0.096 0.000 0.745 431 E HN 0.631 nan 8.360 nan 0.000 0.458 432 A N 0.314 123.237 122.820 0.172 0.000 2.123 432 A HA -0.052 4.260 4.320 -0.012 0.000 0.214 432 A C 0.644 178.280 177.584 0.086 0.000 1.152 432 A CA 1.070 53.174 52.037 0.111 0.000 0.728 432 A CB 0.227 19.271 19.000 0.073 0.000 0.814 432 A HN 0.299 nan 8.150 nan 0.000 0.464 433 D N -1.028 119.459 120.400 0.145 0.000 2.668 433 D HA 0.128 4.761 4.640 -0.012 0.000 0.247 433 D C 0.026 176.465 176.300 0.232 0.000 1.268 433 D CA -0.420 53.659 54.000 0.132 0.000 0.842 433 D CB -0.001 40.893 40.800 0.157 0.000 1.399 433 D HN 0.426 nan 8.370 nan 0.000 0.530 434 H N 1.450 120.570 119.070 0.084 0.000 2.916 434 H HA 0.206 4.755 4.556 -0.012 0.000 0.262 434 H C 1.103 176.324 175.328 -0.177 0.000 1.178 434 H CA -0.120 55.867 56.048 -0.102 0.000 1.090 434 H CB 0.285 29.976 29.762 -0.119 0.000 1.657 434 H HN 0.333 nan 8.280 nan 0.000 0.601 435 E N 2.787 122.879 120.200 -0.180 0.000 2.070 435 E HA -0.262 4.081 4.350 -0.012 0.000 0.197 435 E C 1.943 178.498 176.600 -0.075 0.000 1.004 435 E CA 2.163 58.497 56.400 -0.109 0.000 0.805 435 E CB -0.789 28.887 29.700 -0.039 0.000 0.744 435 E HN 0.701 nan 8.360 nan 0.000 0.451 436 Y N -0.381 119.811 120.300 -0.181 0.000 2.403 436 Y HA 0.006 4.548 4.550 -0.012 0.000 0.291 436 Y C 1.806 177.565 175.900 -0.236 0.000 1.143 436 Y CA 0.922 58.880 58.100 -0.236 0.000 1.257 436 Y CB -0.430 37.740 38.460 -0.482 0.000 0.984 436 Y HN 0.027 nan 8.280 nan 0.000 0.550 437 L N 0.696 121.374 121.223 -0.908 0.000 2.341 437 L HA -0.045 4.288 4.340 -0.012 0.000 0.214 437 L C 2.332 179.030 176.870 -0.287 0.000 1.115 437 L CA 1.356 55.731 54.840 -0.776 0.000 0.820 437 L CB -0.507 40.851 42.059 -1.168 0.000 0.944 437 L HN 0.446 nan 8.230 nan 0.000 0.452 438 T N -4.382 110.047 114.554 -0.210 0.000 3.081 438 T HA 0.057 4.400 4.350 -0.012 0.000 0.255 438 T C 0.781 175.391 174.700 -0.149 0.000 1.113 438 T CA -0.282 61.757 62.100 -0.102 0.000 1.082 438 T CB -0.141 68.709 68.868 -0.030 0.000 0.939 438 T HN 0.012 nan 8.240 nan 0.000 0.506 439 E N 1.770 121.844 120.200 -0.211 0.000 2.529 439 E HA 0.244 4.587 4.350 -0.012 0.000 0.259 439 E C 1.467 177.757 176.600 -0.518 0.000 0.966 439 E CA 1.081 57.318 56.400 -0.272 0.000 0.937 439 E CB 0.092 29.639 29.700 -0.256 0.000 0.923 439 E HN 0.600 nan 8.360 nan 0.000 0.468 440 G N 2.919 111.564 108.800 -0.258 0.000 2.175 440 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.265 440 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.265 440 G C 0.939 175.766 174.900 -0.122 0.000 0.979 440 G CA 0.596 45.613 45.100 -0.138 0.000 0.663 440 G HN 1.242 nan 8.290 nan 0.000 0.533 441 G N -2.118 106.603 108.800 -0.132 0.000 2.203 441 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.263 441 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.263 441 G C 1.381 176.203 174.900 -0.130 0.000 1.012 441 G CA 1.244 46.287 45.100 -0.096 0.000 0.749 441 G HN 1.485 nan 8.290 nan 0.000 0.512 442 V N -0.879 118.923 119.914 -0.185 0.000 2.220 442 V HA 0.060 4.173 4.120 -0.012 0.000 0.246 442 V C 1.621 177.541 176.094 -0.290 0.000 1.049 442 V CA 1.938 64.112 62.300 -0.210 0.000 1.003 442 V CB -0.486 31.223 31.823 -0.190 0.000 0.634 442 V HN 0.349 nan 8.190 nan 0.000 0.444 443 F N 0.265 120.057 119.950 -0.264 0.000 2.397 443 F HA 0.470 4.989 4.527 -0.012 0.000 0.331 443 F C 0.720 176.414 175.800 -0.177 0.000 1.090 443 F CA -0.529 57.321 58.000 -0.249 0.000 1.065 443 F CB 1.256 40.068 39.000 -0.314 0.000 1.184 443 F HN 0.053 nan 8.300 nan 0.000 0.499 444 T N -1.398 113.170 114.554 0.023 0.000 2.929 444 T HA 0.262 4.605 4.350 -0.012 0.000 0.284 444 T C 0.834 175.556 174.700 0.037 0.000 1.014 444 T CA -0.949 61.159 62.100 0.012 0.000 1.051 444 T CB 1.265 70.121 68.868 -0.019 0.000 1.028 444 T HN 0.446 nan 8.240 nan 0.000 0.485 445 N N 1.234 119.960 118.700 0.044 0.000 2.104 445 N HA -0.162 4.571 4.740 -0.012 0.000 0.190 445 N C 1.489 177.007 175.510 0.014 0.000 1.024 445 N CA 1.852 54.928 53.050 0.043 0.000 0.853 445 N CB -0.598 37.940 38.487 0.085 0.000 1.008 445 N HN 0.944 nan 8.380 nan 0.000 0.424 446 D N 0.600 121.015 120.400 0.025 0.000 2.116 446 D HA -0.170 4.462 4.640 -0.012 0.000 0.193 446 D C 2.043 178.365 176.300 0.037 0.000 0.998 446 D CA 0.888 54.905 54.000 0.028 0.000 0.836 446 D CB -0.256 40.562 40.800 0.031 0.000 0.951 446 D HN 0.151 nan 8.370 nan 0.000 0.449 447 L N -0.017 121.228 121.223 0.036 0.000 2.046 447 L HA 0.004 4.337 4.340 -0.012 0.000 0.208 447 L C 2.281 179.239 176.870 0.147 0.000 1.077 447 L CA 1.452 56.336 54.840 0.074 0.000 0.747 447 L CB -0.460 41.618 42.059 0.033 0.000 0.896 447 L HN 0.226 nan 8.230 nan 0.000 0.432 448 I N -0.422 120.203 120.570 0.092 0.000 2.226 448 I HA -0.290 3.873 4.170 -0.012 0.000 0.245 448 I C 2.385 178.532 176.117 0.049 0.000 1.100 448 I CA 1.459 62.793 61.300 0.057 0.000 1.374 448 I CB -0.288 37.602 38.000 -0.184 0.000 1.057 448 I HN 0.331 nan 8.210 nan 0.000 0.413 449 E N 0.035 120.232 120.200 -0.004 0.000 2.118 449 E HA -0.198 4.145 4.350 -0.012 0.000 0.195 449 E C 2.121 178.767 176.600 0.076 0.000 0.992 449 E CA 1.897 58.307 56.400 0.017 0.000 0.804 449 E CB -0.089 29.615 29.700 0.007 0.000 0.741 449 E HN 0.450 nan 8.360 nan 0.000 0.458 450 T N 0.403 115.021 114.554 0.106 0.000 2.737 450 T HA -0.181 4.162 4.350 -0.012 0.000 0.265 450 T C 1.244 176.067 174.700 0.205 0.000 1.038 450 T CA 0.898 63.071 62.100 0.123 0.000 1.144 450 T CB -0.339 68.593 68.868 0.108 0.000 0.866 450 T HN 0.410 nan 8.240 nan 0.000 0.434 451 W N 1.627 122.958 121.300 0.050 0.000 2.338 451 W HA -0.110 4.543 4.660 -0.011 0.000 0.304 451 W C 1.818 178.368 176.519 0.052 0.000 1.212 451 W CA 0.969 58.347 57.345 0.055 0.000 1.264 451 W CB -0.481 29.016 29.460 0.063 0.000 1.142 451 W HN 0.254 nan 8.180 nan 0.000 0.512 452 I N 0.115 120.805 120.570 0.201 0.000 2.252 452 I HA -0.320 3.843 4.170 -0.012 0.000 0.245 452 I C 2.765 178.897 176.117 0.025 0.000 1.102 452 I CA 1.430 62.779 61.300 0.080 0.000 1.385 452 I CB -0.826 37.212 38.000 0.063 0.000 1.064 452 I HN -0.207 nan 8.210 nan 0.000 0.414 453 S N 0.403 116.130 115.700 0.046 0.000 2.353 453 S HA -0.229 4.234 4.470 -0.012 0.000 0.222 453 S C 1.947 176.550 174.600 0.005 0.000 1.035 453 S CA 1.613 59.825 58.200 0.020 0.000 1.025 453 S CB -0.423 62.796 63.200 0.031 0.000 0.902 453 S HN 0.398 nan 8.310 nan 0.000 0.440 454 F N 2.464 122.341 119.950 -0.121 0.000 2.065 454 F HA -0.190 4.330 4.527 -0.012 0.000 0.298 454 F C 2.233 177.907 175.800 -0.211 0.000 1.112 454 F CA 1.620 59.521 58.000 -0.165 0.000 1.212 454 F CB -0.133 38.743 39.000 -0.207 0.000 0.975 454 F HN 0.045 nan 8.300 nan 0.000 0.476 455 K N 0.203 120.553 120.400 -0.084 0.000 2.097 455 K HA -0.107 4.206 4.320 -0.012 0.000 0.205 455 K C 2.221 178.730 176.600 -0.151 0.000 1.050 455 K CA 1.255 57.443 56.287 -0.165 0.000 0.938 455 K CB -0.476 31.896 32.500 -0.214 0.000 0.718 455 K HN 0.348 nan 8.250 nan 0.000 0.442 456 R N 0.870 121.301 120.500 -0.115 0.000 2.062 456 R HA -0.078 4.255 4.340 -0.012 0.000 0.229 456 R C 2.216 178.445 176.300 -0.118 0.000 1.128 456 R CA 1.374 57.418 56.100 -0.094 0.000 0.960 456 R CB -0.028 30.236 30.300 -0.060 0.000 0.855 456 R HN 0.281 nan 8.270 nan 0.000 0.432 457 E N -0.351 119.759 120.200 -0.150 0.000 2.170 457 E HA -0.048 4.295 4.350 -0.012 0.000 0.191 457 E C 1.184 177.652 176.600 -0.219 0.000 0.981 457 E CA 0.880 57.185 56.400 -0.159 0.000 0.830 457 E CB 0.170 29.784 29.700 -0.143 0.000 0.775 457 E HN 0.413 nan 8.360 nan 0.000 0.470 458 N N -0.552 117.938 118.700 -0.350 0.000 2.322 458 N HA 0.032 4.765 4.740 -0.012 0.000 0.181 458 N C 1.078 176.409 175.510 -0.297 0.000 1.088 458 N CA 0.260 53.063 53.050 -0.412 0.000 0.885 458 N CB 0.568 38.567 38.487 -0.814 0.000 1.013 458 N HN 0.045 nan 8.380 nan 0.000 0.472 459 E N 0.366 120.422 120.200 -0.239 0.000 2.756 459 E HA 0.197 4.539 4.350 -0.012 0.000 0.192 459 E C 1.475 178.015 176.600 -0.100 0.000 1.022 459 E CA -0.143 56.166 56.400 -0.152 0.000 1.224 459 E CB 0.353 29.976 29.700 -0.129 0.000 1.252 459 E HN 0.036 nan 8.360 nan 0.000 0.494 460 I N 2.073 122.588 120.570 -0.092 0.000 2.099 460 I HA -0.258 3.905 4.170 -0.012 0.000 0.239 460 I C 2.711 178.795 176.117 -0.054 0.000 1.066 460 I CA 1.329 62.591 61.300 -0.062 0.000 1.324 460 I CB -0.098 37.865 38.000 -0.061 0.000 1.037 460 I HN 0.157 nan 8.210 nan 0.000 0.401 461 E N 1.035 121.195 120.200 -0.066 0.000 2.047 461 E HA -0.187 4.156 4.350 -0.012 0.000 0.191 461 E C -0.402 176.170 176.600 -0.047 0.000 0.987 461 E CA 1.562 57.931 56.400 -0.052 0.000 0.799 461 E CB -1.058 28.607 29.700 -0.058 0.000 0.752 461 E HN 0.275 nan 8.360 nan 0.000 0.449 462 P HA -0.117 nan 4.420 nan 0.000 0.218 462 P C 1.663 178.941 177.300 -0.036 0.000 1.148 462 P CA 0.948 64.016 63.100 -0.053 0.000 0.822 462 P CB 0.047 31.701 31.700 -0.077 0.000 0.784 463 V N -0.499 119.393 119.914 -0.037 0.000 2.323 463 V HA -0.219 3.893 4.120 -0.012 0.000 0.244 463 V C 2.128 178.228 176.094 0.010 0.000 1.041 463 V CA 1.988 64.278 62.300 -0.017 0.000 1.025 463 V CB -1.470 30.343 31.823 -0.017 0.000 0.656 463 V HN 0.082 nan 8.190 nan 0.000 0.451 464 N N 0.341 119.043 118.700 0.003 0.000 2.132 464 N HA -0.198 4.535 4.740 -0.012 0.000 0.191 464 N C 1.590 177.113 175.510 0.021 0.000 1.015 464 N CA 1.962 55.020 53.050 0.013 0.000 0.864 464 N CB -0.262 38.223 38.487 -0.003 0.000 1.006 464 N HN 0.728 nan 8.380 nan 0.000 0.430 465 I N -2.863 117.715 120.570 0.013 0.000 3.578 465 I HA 0.136 4.299 4.170 -0.012 0.000 0.295 465 I C -0.172 175.967 176.117 0.038 0.000 1.280 465 I CA 0.248 61.559 61.300 0.018 0.000 1.347 465 I CB 0.152 38.154 38.000 0.005 0.000 1.051 465 I HN -0.104 nan 8.210 nan 0.000 0.460 466 R N 2.597 123.125 120.500 0.046 0.000 2.255 466 R HA 0.460 4.793 4.340 -0.012 0.000 0.326 466 R C -2.359 174.010 176.300 0.116 0.000 0.986 466 R CA -1.800 54.342 56.100 0.068 0.000 0.847 466 R CB 0.636 30.961 30.300 0.041 0.000 1.111 466 R HN 0.026 nan 8.270 nan 0.000 0.452 467 P HA -0.124 nan 4.420 nan 0.000 0.264 467 P C -0.768 176.709 177.300 0.295 0.000 1.183 467 P CA 0.340 63.593 63.100 0.253 0.000 0.763 467 P CB 0.408 32.332 31.700 0.373 0.000 0.807 468 H N 5.196 124.394 119.070 0.214 0.000 2.548 468 H HA 0.137 4.686 4.556 -0.011 0.000 0.331 468 H C -1.598 173.907 175.328 0.294 0.000 1.093 468 H CA -1.992 54.176 56.048 0.200 0.000 1.367 468 H CB 1.020 30.875 29.762 0.155 0.000 1.455 468 H HN 0.243 nan 8.280 nan 0.000 0.519 469 P HA -0.203 nan 4.420 nan 0.000 0.217 469 P C 1.040 178.620 177.300 0.467 0.000 1.151 469 P CA 1.283 64.560 63.100 0.295 0.000 0.849 469 P CB -0.129 31.629 31.700 0.097 0.000 0.787 470 Y N 0.621 121.211 120.300 0.484 0.000 2.439 470 Y HA -0.100 4.442 4.550 -0.013 0.000 0.292 470 Y C 1.977 177.920 175.900 0.072 0.000 1.130 470 Y CA 1.162 59.375 58.100 0.188 0.000 1.254 470 Y CB -0.458 38.016 38.460 0.024 0.000 1.000 470 Y HN 0.036 nan 8.280 nan 0.000 0.554 471 E N -0.913 119.411 120.200 0.207 0.000 2.153 471 E HA -0.206 4.137 4.350 -0.012 0.000 0.194 471 E C 1.720 178.273 176.600 -0.078 0.000 0.988 471 E CA 1.275 57.702 56.400 0.045 0.000 0.811 471 E CB -0.323 29.502 29.700 0.209 0.000 0.746 471 E HN 0.484 nan 8.360 nan 0.000 0.466 472 F N 0.790 120.761 119.950 0.035 0.000 2.146 472 F HA -0.119 4.402 4.527 -0.009 0.000 0.298 472 F C 2.463 178.227 175.800 -0.060 0.000 1.096 472 F CA 0.854 58.888 58.000 0.057 0.000 1.275 472 F CB -0.296 38.746 39.000 0.069 0.000 1.008 472 F HN 0.014 nan 8.300 nan 0.000 0.480 473 A N 0.120 122.901 122.820 -0.064 0.000 1.902 473 A HA -0.142 4.171 4.320 -0.012 0.000 0.217 473 A C 2.175 179.536 177.584 -0.371 0.000 1.181 473 A CA 1.498 53.379 52.037 -0.260 0.000 0.623 473 A CB -0.985 17.711 19.000 -0.507 0.000 0.818 473 A HN 0.409 nan 8.150 nan 0.000 0.443 474 L N -2.902 117.962 121.223 -0.598 0.000 2.209 474 L HA -0.046 4.287 4.340 -0.012 0.000 0.207 474 L C 1.676 178.208 176.870 -0.563 0.000 1.094 474 L CA 0.953 55.321 54.840 -0.788 0.000 0.790 474 L CB -0.082 41.117 42.059 -1.433 0.000 0.932 474 L HN 0.525 nan 8.230 nan 0.000 0.447 475 Y N -4.191 116.051 120.300 -0.097 0.000 2.499 475 Y HA 0.066 4.609 4.550 -0.012 0.000 0.253 475 Y C 1.722 177.569 175.900 -0.088 0.000 1.105 475 Y CA -1.338 56.700 58.100 -0.103 0.000 1.240 475 Y CB -0.621 37.747 38.460 -0.154 0.000 1.289 475 Y HN -0.038 nan 8.280 nan 0.000 0.534 476 Y N 2.732 123.020 120.300 -0.019 0.000 2.193 476 Y HA -0.255 4.288 4.550 -0.011 0.000 0.285 476 Y C 1.594 177.502 175.900 0.014 0.000 1.166 476 Y CA 2.222 60.318 58.100 -0.007 0.000 1.181 476 Y CB 0.084 38.590 38.460 0.077 0.000 0.976 476 Y HN 0.227 nan 8.280 nan 0.000 0.520 477 D N 0.030 120.508 120.400 0.130 0.000 2.427 477 D HA 0.055 4.688 4.640 -0.012 0.000 0.224 477 D C 0.529 176.837 176.300 0.014 0.000 1.157 477 D CA 0.405 54.446 54.000 0.069 0.000 0.828 477 D CB -1.269 39.613 40.800 0.137 0.000 0.974 477 D HN 0.215 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.914 119.914 -0.001 0.000 2.409 478 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 478 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 478 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556