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 1fmu_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTS KDXXXXGEAT FGGIDESKFK GDITWLPVRR KAYWEVKFEG DATA SEQUENCE IGLGDEYAEL ESHGAAIDTG TSLITLPSGL AEMINAEIGA KKGXXXQYTL DATA SEQUENCE DcNTRDNLPD LIFNFNGYNF TIGPYDYTLE VSGScISAIT PMDFPEPVGP DATA SEQUENCE LAIVGDAFLR KYYSIYDLGN NAVGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.909 174.900 0.015 0.000 0.946 0 G CA 0.000 45.118 45.100 0.029 0.000 0.502 1 G N -1.400 107.399 108.800 -0.001 0.000 3.481 1 G HA2 0.503 4.462 3.960 -0.001 0.000 0.180 1 G HA3 0.503 4.462 3.960 -0.001 0.000 0.180 1 G C -1.356 173.402 174.900 -0.237 0.000 1.345 1 G CA -0.094 44.980 45.100 -0.044 0.000 1.104 1 G HN 0.761 nan 8.290 nan 0.000 0.749 2 H N 1.251 120.413 119.070 0.152 0.000 2.887 2 H HA 0.500 5.056 4.556 -0.001 0.000 0.300 2 H C -1.470 173.953 175.328 0.159 0.000 1.038 2 H CA -0.718 55.419 56.048 0.148 0.000 1.352 2 H CB 1.212 31.077 29.762 0.172 0.000 1.473 2 H HN 0.180 nan 8.280 nan 0.000 0.503 3 D N 2.186 122.687 120.400 0.168 0.000 2.304 3 D HA 0.286 4.926 4.640 -0.001 0.000 0.250 3 D C -0.190 176.182 176.300 0.119 0.000 1.107 3 D CA -0.209 53.858 54.000 0.110 0.000 0.885 3 D CB 1.503 42.341 40.800 0.062 0.000 1.192 3 D HN 0.160 nan 8.370 nan 0.000 0.436 4 V N 4.011 123.977 119.914 0.087 0.000 2.540 4 V HA 0.383 4.502 4.120 -0.001 0.000 0.302 4 V C -2.325 173.789 176.094 0.033 0.000 1.035 4 V CA -1.821 60.528 62.300 0.081 0.000 0.873 4 V CB 2.147 34.051 31.823 0.134 0.000 0.992 4 V HN 0.417 nan 8.190 nan 0.000 0.428 5 P HA 0.398 nan 4.420 nan 0.000 0.281 5 P C -0.965 176.343 177.300 0.014 0.000 1.252 5 P CA -0.174 62.945 63.100 0.031 0.000 0.778 5 P CB 0.618 32.334 31.700 0.026 0.000 0.895 6 L N 2.771 124.013 121.223 0.032 0.000 2.295 6 L HA 0.411 4.750 4.340 -0.001 0.000 0.285 6 L C 0.497 177.331 176.870 -0.060 0.000 1.035 6 L CA -0.347 54.506 54.840 0.021 0.000 0.806 6 L CB 1.364 43.510 42.059 0.144 0.000 1.214 6 L HN 0.226 nan 8.230 nan 0.000 0.426 7 T N 1.906 116.279 114.554 -0.300 0.000 2.767 7 T HA 0.155 4.505 4.350 -0.001 0.000 0.288 7 T C -0.028 174.435 174.700 -0.395 0.000 0.963 7 T CA -0.310 61.530 62.100 -0.434 0.000 1.019 7 T CB 0.552 68.933 68.868 -0.812 0.000 0.923 7 T HN 0.396 nan 8.240 nan 0.000 0.468 8 N N 3.015 121.573 118.700 -0.236 0.000 2.527 8 N HA 0.097 4.836 4.740 -0.001 0.000 0.236 8 N C -1.380 174.040 175.510 -0.150 0.000 0.999 8 N CA -0.643 52.172 53.050 -0.392 0.000 0.935 8 N CB 0.085 38.301 38.487 -0.452 0.000 1.132 8 N HN 0.549 nan 8.380 nan 0.000 0.511 9 Y N 5.925 126.141 120.300 -0.140 0.000 2.556 9 Y HA 0.283 4.832 4.550 -0.001 0.000 0.352 9 Y C 0.684 176.568 175.900 -0.027 0.000 1.006 9 Y CA -0.627 57.486 58.100 0.023 0.000 1.277 9 Y CB -0.076 38.512 38.460 0.213 0.000 1.136 9 Y HN 0.546 nan 8.280 nan 0.000 0.523 10 L N 4.870 125.860 121.223 -0.387 0.000 3.843 10 L HA -0.486 3.854 4.340 -0.001 0.000 0.411 10 L C 0.590 177.323 176.870 -0.228 0.000 1.205 10 L CA 1.027 55.638 54.840 -0.383 0.000 0.945 10 L CB -2.132 39.538 42.059 -0.649 0.000 1.929 10 L HN 0.905 nan 8.230 nan 0.000 0.934 11 N N -2.788 115.771 118.700 -0.236 0.000 2.713 11 N HA -0.293 4.447 4.740 -0.001 0.000 0.251 11 N C 0.938 176.469 175.510 0.036 0.000 1.117 11 N CA 0.890 53.876 53.050 -0.106 0.000 0.770 11 N CB -0.430 38.075 38.487 0.029 0.000 1.137 11 N HN 0.732 nan 8.380 nan 0.000 0.566 12 A N -0.784 122.010 122.820 -0.044 0.000 2.192 12 A HA 0.215 4.535 4.320 -0.001 0.000 0.208 12 A C 0.377 178.086 177.584 0.209 0.000 1.220 12 A CA 0.481 52.575 52.037 0.095 0.000 0.900 12 A CB 0.625 19.645 19.000 0.033 0.000 0.937 12 A HN 0.298 nan 8.150 nan 0.000 0.487 13 Q N -0.818 119.089 119.800 0.178 0.000 2.271 13 Q HA 0.539 4.879 4.340 -0.001 0.000 0.268 13 Q C -2.157 173.995 176.000 0.253 0.000 1.021 13 Q CA -0.414 55.595 55.803 0.344 0.000 0.802 13 Q CB 2.163 31.195 28.738 0.490 0.000 1.282 13 Q HN 0.408 nan 8.270 nan 0.000 0.431 14 Y N 2.119 122.575 120.300 0.260 0.000 2.326 14 Y HA 0.431 4.980 4.550 -0.001 0.000 0.331 14 Y C -0.681 175.366 175.900 0.246 0.000 0.962 14 Y CA -0.853 57.359 58.100 0.187 0.000 1.167 14 Y CB 0.893 39.423 38.460 0.116 0.000 1.148 14 Y HN 0.558 nan 8.280 nan 0.000 0.463 15 Y N -0.526 119.912 120.300 0.231 0.000 2.698 15 Y HA 0.931 5.480 4.550 -0.000 0.000 0.332 15 Y C -0.629 175.350 175.900 0.132 0.000 1.119 15 Y CA -1.487 56.711 58.100 0.163 0.000 1.109 15 Y CB 1.721 40.269 38.460 0.146 0.000 1.308 15 Y HN 0.408 nan 8.280 nan 0.000 0.499 16 T N 0.042 114.741 114.554 0.241 0.000 2.821 16 T HA 0.294 4.644 4.350 -0.001 0.000 0.306 16 T C -1.973 172.838 174.700 0.185 0.000 1.313 16 T CA -0.800 61.373 62.100 0.123 0.000 1.012 16 T CB 1.297 70.213 68.868 0.080 0.000 1.298 16 T HN 0.738 nan 8.240 nan 0.000 0.502 17 D N 2.318 122.793 120.400 0.125 0.000 2.256 17 D HA 0.556 5.195 4.640 -0.001 0.000 0.250 17 D C 0.070 176.410 176.300 0.067 0.000 1.093 17 D CA 0.021 54.088 54.000 0.111 0.000 0.882 17 D CB 1.294 42.145 40.800 0.085 0.000 1.185 17 D HN 0.626 nan 8.370 nan 0.000 0.437 18 I N -2.001 118.611 120.570 0.070 0.000 3.095 18 I HA 0.557 4.727 4.170 -0.001 0.000 0.310 18 I C -0.676 175.491 176.117 0.084 0.000 1.196 18 I CA -0.813 60.505 61.300 0.030 0.000 0.985 18 I CB 2.585 40.559 38.000 -0.043 0.000 1.250 18 I HN 0.178 nan 8.210 nan 0.000 0.446 19 T N 2.962 117.542 114.554 0.044 0.000 2.841 19 T HA 0.716 5.065 4.350 -0.001 0.000 0.285 19 T C -1.318 173.401 174.700 0.031 0.000 0.991 19 T CA -0.480 61.678 62.100 0.096 0.000 0.966 19 T CB 1.386 70.293 68.868 0.065 0.000 0.962 19 T HN 0.592 nan 8.240 nan 0.000 0.438 20 L N 4.096 125.367 121.223 0.080 0.000 2.329 20 L HA 0.850 5.190 4.340 -0.001 0.000 0.279 20 L C 0.801 177.783 176.870 0.186 0.000 1.014 20 L CA 1.232 56.031 54.840 -0.069 0.000 0.814 20 L CB 1.092 42.818 42.059 -0.555 0.000 1.257 20 L HN 1.367 nan 8.230 nan 0.000 0.424 21 G N 2.495 111.409 108.800 0.191 0.000 2.795 21 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.664 21 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.664 21 G C -0.656 174.350 174.900 0.176 0.000 1.381 21 G CA -0.434 44.829 45.100 0.272 0.000 0.853 21 G HN 0.675 nan 8.290 nan 0.000 0.545 22 T N 3.292 117.943 114.554 0.160 0.000 2.928 22 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 22 T C -2.430 172.321 174.700 0.085 0.000 1.000 22 T CA -0.421 61.741 62.100 0.103 0.000 0.989 22 T CB 2.768 71.686 68.868 0.084 0.000 1.005 22 T HN 0.693 nan 8.240 nan 0.000 0.442 23 P HA 0.217 nan 4.420 nan 0.000 0.271 23 P C -2.620 174.718 177.300 0.065 0.000 1.218 23 P CA -1.469 61.661 63.100 0.049 0.000 0.780 23 P CB -0.410 31.306 31.700 0.027 0.000 0.901 24 P HA -0.075 nan 4.420 nan 0.000 0.261 24 P C -0.526 176.815 177.300 0.067 0.000 1.165 24 P CA 0.907 64.050 63.100 0.072 0.000 0.759 24 P CB 0.385 32.112 31.700 0.045 0.000 0.772 25 Q N 2.343 122.222 119.800 0.131 0.000 2.333 25 Q HA 0.337 4.677 4.340 -0.001 0.000 0.267 25 Q C -0.132 175.875 176.000 0.011 0.000 1.012 25 Q CA -0.817 55.025 55.803 0.065 0.000 0.824 25 Q CB 1.755 30.653 28.738 0.266 0.000 1.290 25 Q HN 0.433 nan 8.270 nan 0.000 0.449 26 N N 1.863 120.406 118.700 -0.261 0.000 2.487 26 N HA 0.564 5.303 4.740 -0.001 0.000 0.292 26 N C -1.105 174.075 175.510 -0.550 0.000 1.108 26 N CA 0.128 53.062 53.050 -0.193 0.000 0.956 26 N CB 0.938 39.349 38.487 -0.126 0.000 1.176 26 N HN 0.334 nan 8.380 nan 0.000 0.484 27 F N -0.205 119.715 119.950 -0.050 0.000 2.619 27 F HA 0.346 4.872 4.527 -0.001 0.000 0.308 27 F C 0.117 175.889 175.800 -0.048 0.000 1.097 27 F CA -0.903 57.055 58.000 -0.070 0.000 0.953 27 F CB 1.735 40.657 39.000 -0.129 0.000 1.287 27 F HN -0.008 nan 8.300 nan 0.000 0.446 28 K N 2.750 123.224 120.400 0.123 0.000 2.234 28 K HA 0.691 5.011 4.320 -0.001 0.000 0.277 28 K C -0.918 175.713 176.600 0.051 0.000 1.038 28 K CA -0.720 55.635 56.287 0.113 0.000 0.888 28 K CB 1.833 34.308 32.500 -0.042 0.000 1.091 28 K HN 0.497 nan 8.250 nan 0.000 0.467 29 V N 0.832 120.807 119.914 0.102 0.000 2.914 29 V HA 0.569 4.688 4.120 -0.001 0.000 0.314 29 V C -0.245 175.895 176.094 0.076 0.000 1.084 29 V CA -1.151 61.137 62.300 -0.020 0.000 0.963 29 V CB 1.510 33.242 31.823 -0.152 0.000 1.025 29 V HN 0.593 nan 8.190 nan 0.000 0.432 30 I N 3.304 123.838 120.570 -0.060 0.000 2.428 30 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 30 I C -0.592 175.517 176.117 -0.015 0.000 1.019 30 I CA -0.538 60.769 61.300 0.011 0.000 1.351 30 I CB 1.523 39.439 38.000 -0.140 0.000 1.412 30 I HN 0.419 nan 8.210 nan 0.000 0.513 31 L N 5.942 127.227 121.223 0.103 0.000 2.328 31 L HA 0.232 4.572 4.340 -0.001 0.000 0.280 31 L C -0.197 176.692 176.870 0.031 0.000 1.111 31 L CA 0.033 54.948 54.840 0.124 0.000 0.909 31 L CB -0.368 41.884 42.059 0.322 0.000 1.277 31 L HN 0.407 nan 8.230 nan 0.000 0.433 32 D N 0.997 121.375 120.400 -0.037 0.000 2.347 32 D HA 0.144 4.784 4.640 -0.001 0.000 0.235 32 D C 1.183 177.458 176.300 -0.042 0.000 1.149 32 D CA -0.013 53.958 54.000 -0.048 0.000 0.850 32 D CB 1.152 41.958 40.800 0.009 0.000 1.061 32 D HN 0.553 nan 8.370 nan 0.000 0.487 33 T N -0.061 114.409 114.554 -0.140 0.000 3.129 33 T HA 0.183 4.533 4.350 -0.001 0.000 0.251 33 T C 1.363 176.191 174.700 0.213 0.000 1.117 33 T CA -0.066 62.013 62.100 -0.035 0.000 1.034 33 T CB 0.290 68.853 68.868 -0.509 0.000 0.968 33 T HN 0.292 nan 8.240 nan 0.000 0.526 34 G N 0.914 109.804 108.800 0.151 0.000 3.502 34 G HA2 0.480 4.439 3.960 -0.001 0.000 0.267 34 G HA3 0.480 4.439 3.960 -0.001 0.000 0.267 34 G C 0.126 175.198 174.900 0.288 0.000 1.090 34 G CA 0.063 45.307 45.100 0.240 0.000 0.795 34 G HN 0.765 nan 8.290 nan 0.000 0.535 35 S N -1.932 113.907 115.700 0.232 0.000 2.615 35 S HA 0.629 5.099 4.470 -0.001 0.000 0.269 35 S C -0.304 174.397 174.600 0.169 0.000 1.161 35 S CA -0.341 57.985 58.200 0.210 0.000 0.817 35 S CB 1.685 65.031 63.200 0.244 0.000 1.131 35 S HN -0.019 nan 8.310 nan 0.000 0.467 36 S N 0.493 116.282 115.700 0.147 0.000 3.031 36 S HA 0.411 4.881 4.470 -0.001 0.000 0.253 36 S C -0.648 174.029 174.600 0.128 0.000 0.996 36 S CA -0.514 57.764 58.200 0.129 0.000 1.098 36 S CB -0.509 62.742 63.200 0.084 0.000 1.042 36 S HN 0.692 nan 8.310 nan 0.000 0.593 37 N N 1.262 120.063 118.700 0.167 0.000 2.292 37 N HA 0.499 5.238 4.740 -0.001 0.000 0.303 37 N C -1.469 174.112 175.510 0.119 0.000 1.140 37 N CA -0.714 52.453 53.050 0.194 0.000 0.788 37 N CB 1.581 40.300 38.487 0.387 0.000 1.361 37 N HN 0.088 nan 8.380 nan 0.000 0.489 38 L N 3.334 124.586 121.223 0.048 0.000 2.301 38 L HA 0.523 4.863 4.340 -0.001 0.000 0.278 38 L C -1.327 175.499 176.870 -0.073 0.000 1.022 38 L CA -0.485 54.302 54.840 -0.088 0.000 0.854 38 L CB 0.087 42.077 42.059 -0.114 0.000 1.226 38 L HN 0.748 nan 8.230 nan 0.000 0.429 39 W N 5.967 127.148 121.300 -0.198 0.000 2.706 39 W HA 0.747 5.406 4.660 -0.000 0.000 0.346 39 W C -1.601 174.742 176.519 -0.294 0.000 1.071 39 W CA -0.988 56.202 57.345 -0.258 0.000 1.206 39 W CB 1.198 30.526 29.460 -0.219 0.000 1.413 39 W HN 0.301 nan 8.180 nan 0.000 0.542 40 V N -1.557 118.390 119.914 0.055 0.000 3.012 40 V HA 0.542 4.661 4.120 -0.001 0.000 0.307 40 V C -2.686 173.472 176.094 0.108 0.000 1.166 40 V CA -2.699 59.540 62.300 -0.101 0.000 0.974 40 V CB 1.872 33.274 31.823 -0.701 0.000 1.040 40 V HN 0.427 nan 8.190 nan 0.000 0.428 41 P HA 0.164 nan 4.420 nan 0.000 0.271 41 P C 0.006 177.417 177.300 0.185 0.000 1.226 41 P CA 0.649 63.852 63.100 0.172 0.000 0.765 41 P CB 1.376 33.190 31.700 0.190 0.000 0.835 42 S N 3.062 118.827 115.700 0.109 0.000 2.652 42 S HA 0.146 4.615 4.470 -0.001 0.000 0.270 42 S C 1.378 176.042 174.600 0.106 0.000 1.243 42 S CA -0.465 57.804 58.200 0.115 0.000 0.999 42 S CB 0.194 63.403 63.200 0.015 0.000 0.973 42 S HN 0.454 nan 8.310 nan 0.000 0.544 43 N N 1.407 120.158 118.700 0.084 0.000 2.515 43 N HA -0.009 4.731 4.740 -0.001 0.000 0.185 43 N C 0.750 176.303 175.510 0.072 0.000 1.109 43 N CA 0.589 53.682 53.050 0.071 0.000 0.903 43 N CB -0.444 38.070 38.487 0.045 0.000 0.969 43 N HN 0.782 nan 8.380 nan 0.000 0.450 44 E N -0.429 119.815 120.200 0.074 0.000 2.481 44 E HA 0.018 4.367 4.350 -0.001 0.000 0.195 44 E C -0.202 176.445 176.600 0.079 0.000 1.047 44 E CA -0.021 56.428 56.400 0.083 0.000 0.867 44 E CB 0.047 29.813 29.700 0.109 0.000 0.858 44 E HN 0.329 nan 8.360 nan 0.000 0.513 45 c N 1.198 119.844 118.600 0.076 0.000 2.464 45 c HA 0.442 5.012 4.570 -0.001 0.000 0.370 45 c C 1.348 175.489 174.090 0.084 0.000 1.267 45 c CA -0.492 55.880 56.329 0.072 0.000 1.781 45 c CB -0.630 41.915 42.510 0.059 0.000 2.431 45 c HN 0.406 nan 8.230 nan 0.000 0.556 46 G N 5.430 114.274 108.800 0.074 0.000 4.084 46 G HA2 0.414 4.374 3.960 -0.001 0.000 0.293 46 G HA3 0.414 4.374 3.960 -0.001 0.000 0.293 46 G C 0.103 175.046 174.900 0.071 0.000 1.303 46 G CA -0.080 45.064 45.100 0.072 0.000 1.289 46 G HN 0.772 nan 8.290 nan 0.000 0.609 47 S N -0.275 115.481 115.700 0.093 0.000 2.664 47 S HA 0.392 4.862 4.470 -0.001 0.000 0.304 47 S C 1.037 175.717 174.600 0.133 0.000 1.099 47 S CA -0.737 57.522 58.200 0.099 0.000 1.003 47 S CB 1.969 65.234 63.200 0.107 0.000 1.092 47 S HN 0.136 nan 8.310 nan 0.000 0.525 48 L N 2.090 123.389 121.223 0.127 0.000 2.012 48 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 48 L C 2.345 179.341 176.870 0.210 0.000 1.073 48 L CA 2.461 57.391 54.840 0.151 0.000 0.748 48 L CB -1.223 40.901 42.059 0.108 0.000 0.891 48 L HN 0.865 nan 8.230 nan 0.000 0.431 49 A N -1.444 121.512 122.820 0.226 0.000 2.024 49 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 49 A C 2.373 180.162 177.584 0.342 0.000 1.164 49 A CA 1.838 54.059 52.037 0.307 0.000 0.643 49 A CB -1.489 17.722 19.000 0.352 0.000 0.806 49 A HN 0.674 nan 8.150 nan 0.000 0.451 50 c N -2.327 116.410 118.600 0.229 0.000 2.489 50 c HA -0.013 4.556 4.570 -0.001 0.000 0.279 50 c C 2.374 176.571 174.090 0.178 0.000 1.266 50 c CA 0.911 57.354 56.329 0.189 0.000 1.707 50 c CB -1.492 41.104 42.510 0.144 0.000 2.059 50 c HN 0.739 nan 8.230 nan 0.000 0.481 51 F N 1.330 121.302 119.950 0.037 0.000 2.161 51 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 51 F C 1.879 177.638 175.800 -0.068 0.000 1.089 51 F CA 1.502 59.497 58.000 -0.009 0.000 1.282 51 F CB -0.422 38.569 39.000 -0.015 0.000 1.010 51 F HN 0.097 nan 8.300 nan 0.000 0.485 52 L N -0.856 120.306 121.223 -0.103 0.000 2.551 52 L HA -0.051 4.289 4.340 -0.001 0.000 0.228 52 L C -0.302 176.129 176.870 -0.732 0.000 1.153 52 L CA 0.474 55.058 54.840 -0.425 0.000 0.851 52 L CB -0.560 41.283 42.059 -0.360 0.000 0.959 52 L HN 0.148 nan 8.230 nan 0.000 0.451 53 H N -2.681 116.291 119.070 -0.163 0.000 2.821 53 H HA 0.296 4.851 4.556 -0.001 0.000 0.373 53 H C 0.028 175.282 175.328 -0.123 0.000 1.165 53 H CA -0.963 54.997 56.048 -0.146 0.000 1.154 53 H CB 1.192 30.892 29.762 -0.105 0.000 1.765 53 H HN -0.116 nan 8.280 nan 0.000 0.549 54 S N 2.749 118.433 115.700 -0.027 0.000 2.525 54 S HA 0.143 4.613 4.470 -0.001 0.000 0.285 54 S C 0.098 174.706 174.600 0.013 0.000 1.283 54 S CA -0.820 57.310 58.200 -0.117 0.000 1.072 54 S CB 0.393 63.420 63.200 -0.289 0.000 0.867 54 S HN 0.419 nan 8.310 nan 0.000 0.492 55 K N 1.590 122.015 120.400 0.042 0.000 2.399 55 K HA 0.364 4.684 4.320 -0.001 0.000 0.247 55 K C -0.874 175.992 176.600 0.442 0.000 1.036 55 K CA -0.676 55.765 56.287 0.258 0.000 0.977 55 K CB 0.334 32.925 32.500 0.152 0.000 1.272 55 K HN 0.735 nan 8.250 nan 0.000 0.501 56 Y N 0.202 120.718 120.300 0.361 0.000 2.376 56 Y HA 0.240 4.790 4.550 -0.001 0.000 0.340 56 Y C -1.251 174.742 175.900 0.155 0.000 0.965 56 Y CA -1.048 57.283 58.100 0.384 0.000 1.078 56 Y CB 1.722 40.313 38.460 0.219 0.000 1.193 56 Y HN 0.500 nan 8.280 nan 0.000 0.452 57 D N 5.116 125.169 120.400 -0.578 0.000 2.477 57 D HA 0.132 4.771 4.640 -0.001 0.000 0.239 57 D C 0.882 176.735 176.300 -0.745 0.000 1.102 57 D CA -0.060 53.663 54.000 -0.461 0.000 0.901 57 D CB 0.185 40.861 40.800 -0.207 0.000 1.026 57 D HN 0.987 nan 8.370 nan 0.000 0.515 58 H N 1.951 120.422 119.070 -0.997 0.000 2.267 58 H HA -0.101 4.455 4.556 -0.001 0.000 0.297 58 H C 0.036 174.979 175.328 -0.641 0.000 1.080 58 H CA 0.510 55.922 56.048 -1.060 0.000 1.278 58 H CB -0.217 28.636 29.762 -1.516 0.000 1.365 58 H HN 0.328 nan 8.280 nan 0.000 0.489 59 E N 1.806 121.698 120.200 -0.515 0.000 2.059 59 E HA 0.290 4.640 4.350 -0.001 0.000 0.262 59 E C 0.168 176.663 176.600 -0.176 0.000 1.230 59 E CA 0.311 56.497 56.400 -0.357 0.000 0.951 59 E CB 0.620 30.105 29.700 -0.358 0.000 1.038 59 E HN 0.704 nan 8.360 nan 0.000 0.425 60 A N 2.477 125.228 122.820 -0.115 0.000 2.619 60 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 60 A C 0.160 177.730 177.584 -0.023 0.000 2.813 60 A CA 0.054 52.049 52.037 -0.069 0.000 1.579 60 A CB -0.666 18.278 19.000 -0.094 0.000 0.180 60 A HN 0.448 nan 8.150 nan 0.000 0.550 61 S N 0.582 116.292 115.700 0.017 0.000 2.552 61 S HA 0.550 5.020 4.470 -0.001 0.000 0.314 61 S C 1.352 176.047 174.600 0.159 0.000 1.099 61 S CA 0.526 58.798 58.200 0.120 0.000 1.070 61 S CB 1.324 64.665 63.200 0.234 0.000 0.998 61 S HN 1.349 nan 8.310 nan 0.000 0.474 62 S N 3.414 119.183 115.700 0.116 0.000 2.382 62 S HA -0.111 4.359 4.470 -0.001 0.000 0.228 62 S C 1.614 176.286 174.600 0.119 0.000 1.027 62 S CA 1.405 59.663 58.200 0.097 0.000 0.991 62 S CB -0.621 62.618 63.200 0.066 0.000 0.823 62 S HN 0.821 nan 8.310 nan 0.000 0.469 63 S N -0.176 115.610 115.700 0.145 0.000 2.603 63 S HA 0.171 4.641 4.470 -0.001 0.000 0.220 63 S C 0.249 174.964 174.600 0.192 0.000 0.967 63 S CA -0.573 57.711 58.200 0.140 0.000 0.920 63 S CB -0.825 62.453 63.200 0.130 0.000 0.773 63 S HN 0.632 nan 8.310 nan 0.000 0.529 64 Y N 3.048 123.434 120.300 0.143 0.000 2.336 64 Y HA 0.516 5.065 4.550 -0.001 0.000 0.331 64 Y C 0.042 176.014 175.900 0.121 0.000 1.211 64 Y CA -0.540 57.674 58.100 0.191 0.000 1.346 64 Y CB 0.614 39.223 38.460 0.250 0.000 1.271 64 Y HN -0.065 nan 8.280 nan 0.000 0.538 65 K N 4.886 124.764 120.400 -0.869 0.000 2.427 65 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 65 K C -1.458 174.561 176.600 -0.968 0.000 0.931 65 K CA -0.519 55.347 56.287 -0.701 0.000 0.793 65 K CB 1.665 33.989 32.500 -0.293 0.000 1.211 65 K HN 0.887 nan 8.250 nan 0.000 0.426 66 A N 2.914 125.376 122.820 -0.597 0.000 2.313 66 A HA 0.375 4.695 4.320 -0.001 0.000 0.261 66 A C -0.104 177.426 177.584 -0.090 0.000 1.090 66 A CA -0.287 51.624 52.037 -0.209 0.000 0.807 66 A CB 0.218 19.238 19.000 0.034 0.000 1.055 66 A HN 0.901 nan 8.150 nan 0.000 0.492 67 N N 0.581 119.297 118.700 0.026 0.000 3.560 67 N HA 0.018 4.758 4.740 -0.001 0.000 0.183 67 N C 0.673 176.226 175.510 0.072 0.000 1.495 67 N CA 0.355 53.412 53.050 0.012 0.000 0.793 67 N CB 0.131 38.596 38.487 -0.038 0.000 1.681 67 N HN 0.779 nan 8.380 nan 0.000 0.667 68 G N 0.861 109.681 108.800 0.033 0.000 2.499 68 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.221 68 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.221 68 G C 0.553 175.511 174.900 0.096 0.000 1.109 68 G CA 1.169 46.279 45.100 0.017 0.000 0.749 68 G HN 0.582 nan 8.290 nan 0.000 0.568 69 T N 1.879 116.481 114.554 0.080 0.000 2.510 69 T HA -0.055 4.295 4.350 -0.001 0.000 0.218 69 T C 0.145 174.941 174.700 0.159 0.000 1.031 69 T CA 0.343 62.499 62.100 0.094 0.000 1.169 69 T CB 0.334 69.249 68.868 0.079 0.000 1.007 69 T HN 0.469 nan 8.240 nan 0.000 0.462 70 E N 1.552 121.835 120.200 0.138 0.000 2.398 70 E HA 0.325 4.675 4.350 -0.001 0.000 0.263 70 E C -0.535 176.196 176.600 0.219 0.000 1.046 70 E CA -0.134 56.371 56.400 0.175 0.000 0.908 70 E CB 0.728 30.492 29.700 0.108 0.000 0.963 70 E HN 0.646 nan 8.360 nan 0.000 0.431 71 F N 0.817 120.786 119.950 0.032 0.000 2.547 71 F HA 0.513 5.040 4.527 -0.001 0.000 0.316 71 F C -1.176 174.605 175.800 -0.031 0.000 1.121 71 F CA -0.550 57.445 58.000 -0.009 0.000 0.911 71 F CB 1.516 40.496 39.000 -0.033 0.000 1.179 71 F HN 0.448 nan 8.300 nan 0.000 0.443 72 A N 7.331 129.808 122.820 -0.571 0.000 2.422 72 A HA 0.851 5.171 4.320 -0.001 0.000 0.302 72 A C -1.816 175.376 177.584 -0.654 0.000 1.041 72 A CA -0.620 51.166 52.037 -0.419 0.000 0.708 72 A CB 1.280 20.162 19.000 -0.198 0.000 1.257 72 A HN 0.892 nan 8.150 nan 0.000 0.414 73 I N 0.833 121.163 120.570 -0.401 0.000 2.918 73 I HA 0.385 4.554 4.170 -0.001 0.000 0.301 73 I C -1.376 174.717 176.117 -0.039 0.000 1.312 73 I CA -0.660 60.492 61.300 -0.246 0.000 1.007 73 I CB 2.283 40.174 38.000 -0.181 0.000 1.281 73 I HN 0.759 nan 8.210 nan 0.000 0.440 74 Q N 4.844 124.685 119.800 0.067 0.000 2.297 74 Q HA 0.479 4.819 4.340 -0.001 0.000 0.269 74 Q C -1.607 174.588 176.000 0.326 0.000 1.051 74 Q CA -0.638 55.260 55.803 0.158 0.000 0.869 74 Q CB 2.447 31.247 28.738 0.102 0.000 1.346 74 Q HN 0.646 nan 8.270 nan 0.000 0.457 75 Y N -1.100 119.306 120.300 0.177 0.000 2.399 75 Y HA 0.396 4.945 4.550 -0.001 0.000 0.327 75 Y C 0.742 176.695 175.900 0.088 0.000 1.111 75 Y CA 0.333 58.565 58.100 0.221 0.000 1.047 75 Y CB 1.242 39.996 38.460 0.491 0.000 1.259 75 Y HN 0.890 nan 8.280 nan 0.000 0.434 76 G N 2.886 111.456 108.800 -0.384 0.000 2.672 76 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.332 76 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.332 76 G C 0.616 175.439 174.900 -0.129 0.000 1.213 76 G CA 0.854 45.763 45.100 -0.317 0.000 0.980 76 G HN 1.413 nan 8.290 nan 0.000 0.548 77 T N -0.120 114.356 114.554 -0.130 0.000 3.419 77 T HA 0.587 4.937 4.350 -0.001 0.000 0.228 77 T C 1.602 176.267 174.700 -0.059 0.000 0.939 77 T CA 0.994 63.047 62.100 -0.077 0.000 0.992 77 T CB -0.372 68.451 68.868 -0.074 0.000 1.186 77 T HN 2.581 nan 8.240 nan 0.000 0.612 78 G N 1.135 109.930 108.800 -0.008 0.000 2.598 78 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.269 78 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.269 78 G C 0.123 175.095 174.900 0.119 0.000 1.289 78 G CA -0.017 45.120 45.100 0.062 0.000 0.926 78 G HN 1.523 nan 8.290 nan 0.000 0.567 79 S N -3.677 112.110 115.700 0.144 0.000 4.146 79 S HA 0.043 4.513 4.470 -0.001 0.000 0.628 79 S C -0.007 174.669 174.600 0.126 0.000 1.860 79 S CA 0.662 58.982 58.200 0.199 0.000 4.099 79 S CB -1.549 61.910 63.200 0.433 0.000 0.215 79 S HN 2.644 nan 8.310 nan 0.000 0.512 80 L N 1.902 123.189 121.223 0.106 0.000 4.625 80 L HA -0.121 4.219 4.340 -0.001 0.000 0.580 80 L C -0.381 176.444 176.870 -0.076 0.000 1.001 80 L CA 1.611 56.366 54.840 -0.142 0.000 0.521 80 L CB -0.226 41.581 42.059 -0.418 0.000 0.337 80 L HN 0.535 nan 8.230 nan 0.000 1.151 81 E N 2.696 122.863 120.200 -0.055 0.000 2.343 81 E HA 0.896 5.246 4.350 -0.001 0.000 0.270 81 E C 0.347 176.972 176.600 0.041 0.000 0.895 81 E CA -0.023 56.390 56.400 0.021 0.000 0.767 81 E CB 2.080 31.798 29.700 0.030 0.000 1.248 81 E HN 0.758 nan 8.360 nan 0.000 0.440 82 G N 0.612 109.484 108.800 0.120 0.000 2.392 82 G HA2 0.400 4.359 3.960 -0.001 0.000 0.260 82 G HA3 0.400 4.359 3.960 -0.001 0.000 0.260 82 G C -1.959 173.044 174.900 0.173 0.000 1.226 82 G CA -0.353 44.777 45.100 0.051 0.000 0.913 82 G HN 0.467 nan 8.290 nan 0.000 0.483 83 Y N -1.434 118.881 120.300 0.025 0.000 2.638 83 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 83 Y C -0.562 175.268 175.900 -0.117 0.000 1.155 83 Y CA -1.815 56.293 58.100 0.013 0.000 1.046 83 Y CB 0.794 39.262 38.460 0.013 0.000 1.303 83 Y HN 0.542 nan 8.280 nan 0.000 0.460 84 I N 1.802 122.392 120.570 0.034 0.000 2.713 84 I HA 0.577 4.747 4.170 -0.001 0.000 0.300 84 I C 0.088 176.121 176.117 -0.140 0.000 1.009 84 I CA -0.280 60.903 61.300 -0.194 0.000 1.305 84 I CB 1.238 39.168 38.000 -0.116 0.000 1.430 84 I HN 0.769 nan 8.210 nan 0.000 0.546 85 S N 2.538 117.935 115.700 -0.505 0.000 2.570 85 S HA 0.429 4.899 4.470 -0.001 0.000 0.270 85 S C -0.955 173.223 174.600 -0.702 0.000 1.149 85 S CA -0.712 57.251 58.200 -0.397 0.000 0.837 85 S CB 2.774 65.872 63.200 -0.169 0.000 1.124 85 S HN 0.619 nan 8.310 nan 0.000 0.465 86 Q N 1.258 120.877 119.800 -0.303 0.000 2.353 86 Q HA 0.636 4.976 4.340 -0.001 0.000 0.268 86 Q C -1.909 174.162 176.000 0.118 0.000 1.045 86 Q CA -0.450 55.260 55.803 -0.154 0.000 0.811 86 Q CB 1.484 30.143 28.738 -0.132 0.000 1.305 86 Q HN 0.662 nan 8.270 nan 0.000 0.447 87 D N 0.716 121.296 120.400 0.301 0.000 2.692 87 D HA 0.227 4.866 4.640 -0.001 0.000 0.303 87 D C -1.460 174.956 176.300 0.193 0.000 1.278 87 D CA -0.264 53.936 54.000 0.333 0.000 0.852 87 D CB 2.566 43.681 40.800 0.524 0.000 1.375 87 D HN 0.490 nan 8.370 nan 0.000 0.453 88 T N 0.814 115.451 114.554 0.139 0.000 2.817 88 T HA 0.515 4.864 4.350 -0.001 0.000 0.293 88 T C -0.363 174.345 174.700 0.013 0.000 0.964 88 T CA -0.404 61.734 62.100 0.064 0.000 1.085 88 T CB 0.157 69.057 68.868 0.052 0.000 0.921 88 T HN 0.259 nan 8.240 nan 0.000 0.502 89 L N 4.394 125.597 121.223 -0.033 0.000 2.334 89 L HA 0.777 5.117 4.340 -0.001 0.000 0.275 89 L C -0.576 176.243 176.870 -0.084 0.000 1.036 89 L CA 0.147 54.930 54.840 -0.095 0.000 0.807 89 L CB 2.102 44.079 42.059 -0.136 0.000 1.231 89 L HN 0.558 nan 8.230 nan 0.000 0.438 90 S N 5.445 121.094 115.700 -0.085 0.000 2.756 90 S HA 0.612 5.081 4.470 -0.001 0.000 0.303 90 S C -0.651 173.898 174.600 -0.085 0.000 1.135 90 S CA -0.349 57.808 58.200 -0.073 0.000 1.066 90 S CB 0.645 63.826 63.200 -0.030 0.000 1.008 90 S HN 0.523 nan 8.310 nan 0.000 0.482 91 I N 3.408 123.903 120.570 -0.125 0.000 2.337 91 I HA 0.449 4.619 4.170 -0.001 0.000 0.285 91 I C 1.233 177.312 176.117 -0.063 0.000 1.041 91 I CA -0.456 60.768 61.300 -0.127 0.000 1.199 91 I CB 0.372 38.207 38.000 -0.276 0.000 1.370 91 I HN 0.851 nan 8.210 nan 0.000 0.470 92 G N 5.498 114.293 108.800 -0.008 0.000 2.672 92 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.324 92 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.324 92 G C 0.991 175.906 174.900 0.026 0.000 1.286 92 G CA 0.843 45.960 45.100 0.029 0.000 1.004 92 G HN 0.691 nan 8.290 nan 0.000 0.548 93 D N 0.454 120.895 120.400 0.070 0.000 2.116 93 D HA -0.098 4.542 4.640 -0.001 0.000 0.193 93 D C 1.591 177.908 176.300 0.029 0.000 0.998 93 D CA 1.177 55.234 54.000 0.095 0.000 0.836 93 D CB -0.217 40.722 40.800 0.233 0.000 0.951 93 D HN 0.415 nan 8.370 nan 0.000 0.449 94 L N 0.506 121.687 121.223 -0.070 0.000 2.426 94 L HA 0.141 4.481 4.340 -0.001 0.000 0.271 94 L C 0.423 177.216 176.870 -0.128 0.000 1.169 94 L CA 0.117 54.845 54.840 -0.186 0.000 0.836 94 L CB 1.221 43.072 42.059 -0.347 0.000 1.112 94 L HN 0.089 nan 8.230 nan 0.000 0.465 95 T N 0.859 115.346 114.554 -0.112 0.000 2.890 95 T HA 0.634 4.984 4.350 -0.001 0.000 0.295 95 T C -0.652 173.997 174.700 -0.085 0.000 0.993 95 T CA -0.580 61.473 62.100 -0.079 0.000 0.979 95 T CB 0.870 69.714 68.868 -0.040 0.000 0.967 95 T HN 0.297 nan 8.240 nan 0.000 0.441 96 I N 5.504 126.021 120.570 -0.088 0.000 2.354 96 I HA 0.414 4.584 4.170 -0.001 0.000 0.286 96 I C -2.416 173.677 176.117 -0.039 0.000 1.007 96 I CA -2.491 58.763 61.300 -0.076 0.000 1.167 96 I CB 2.047 39.987 38.000 -0.100 0.000 1.320 96 I HN 0.417 nan 8.210 nan 0.000 0.458 97 P HA 0.237 nan 4.420 nan 0.000 0.280 97 P C -0.882 176.421 177.300 0.005 0.000 1.272 97 P CA -0.770 62.330 63.100 -0.000 0.000 0.819 97 P CB 0.463 32.162 31.700 -0.002 0.000 1.122 98 K N -1.521 118.889 120.400 0.016 0.000 3.311 98 K HA -0.244 4.076 4.320 -0.001 0.000 0.270 98 K C -0.051 176.556 176.600 0.012 0.000 0.927 98 K CA 0.576 56.868 56.287 0.008 0.000 0.706 98 K CB -1.359 31.138 32.500 -0.006 0.000 1.418 98 K HN 0.416 nan 8.250 nan 0.000 0.459 99 Q N 1.469 121.294 119.800 0.042 0.000 2.290 99 Q HA 0.193 4.532 4.340 -0.001 0.000 0.259 99 Q C -0.699 175.354 176.000 0.088 0.000 0.941 99 Q CA -0.497 55.342 55.803 0.060 0.000 0.912 99 Q CB 1.113 29.889 28.738 0.062 0.000 1.244 99 Q HN 0.090 nan 8.270 nan 0.000 0.441 100 D N 3.167 123.574 120.400 0.011 0.000 2.312 100 D HA 0.545 5.184 4.640 -0.001 0.000 0.248 100 D C -0.531 175.741 176.300 -0.047 0.000 1.086 100 D CA 0.246 54.176 54.000 -0.115 0.000 0.948 100 D CB 0.610 41.343 40.800 -0.111 0.000 1.162 100 D HN 0.499 nan 8.370 nan 0.000 0.446 101 F N -1.749 118.092 119.950 -0.181 0.000 2.842 101 F HA 0.636 5.163 4.527 -0.000 0.000 0.319 101 F C -1.826 173.745 175.800 -0.381 0.000 1.159 101 F CA -1.482 56.352 58.000 -0.276 0.000 0.902 101 F CB 0.550 39.365 39.000 -0.310 0.000 1.311 101 F HN 0.287 nan 8.300 nan 0.000 0.453 102 A N 0.565 123.191 122.820 -0.323 0.000 2.312 102 A HA 0.690 5.009 4.320 -0.001 0.000 0.326 102 A C -0.890 176.534 177.584 -0.266 0.000 1.172 102 A CA -0.644 51.032 52.037 -0.602 0.000 0.821 102 A CB 0.789 18.916 19.000 -1.454 0.000 1.166 102 A HN 0.736 nan 8.150 nan 0.000 0.493 103 E N 1.236 121.158 120.200 -0.463 0.000 2.134 103 E HA 0.460 4.809 4.350 -0.001 0.000 0.278 103 E C -0.273 176.117 176.600 -0.350 0.000 0.959 103 E CA -0.502 55.676 56.400 -0.371 0.000 0.783 103 E CB 1.700 30.999 29.700 -0.668 0.000 1.095 103 E HN 0.741 nan 8.360 nan 0.000 0.399 104 A N 2.549 125.282 122.820 -0.146 0.000 2.404 104 A HA 0.148 4.468 4.320 -0.001 0.000 0.273 104 A C 1.137 178.675 177.584 -0.075 0.000 1.144 104 A CA -0.178 51.778 52.037 -0.134 0.000 0.806 104 A CB 0.123 19.037 19.000 -0.144 0.000 1.080 104 A HN 0.755 nan 8.150 nan 0.000 0.509 105 T N -0.723 113.806 114.554 -0.043 0.000 3.039 105 T HA 0.173 4.522 4.350 -0.001 0.000 0.250 105 T C 0.564 175.278 174.700 0.023 0.000 1.052 105 T CA 0.833 62.950 62.100 0.029 0.000 1.125 105 T CB -0.031 68.894 68.868 0.095 0.000 0.908 105 T HN 0.503 nan 8.240 nan 0.000 0.473 106 S N 1.202 116.900 115.700 -0.004 0.000 2.659 106 S HA 0.519 4.989 4.470 -0.001 0.000 0.312 106 S C -0.656 173.922 174.600 -0.037 0.000 1.114 106 S CA -0.752 57.453 58.200 0.008 0.000 1.063 106 S CB 1.974 65.192 63.200 0.030 0.000 0.996 106 S HN 0.468 nan 8.310 nan 0.000 0.478 107 E N 2.211 122.408 120.200 -0.006 0.000 3.388 107 E HA 0.264 4.614 4.350 -0.001 0.000 0.214 107 E C -2.597 174.161 176.600 0.262 0.000 1.040 107 E CA -2.210 54.171 56.400 -0.032 0.000 1.327 107 E CB 0.111 29.722 29.700 -0.148 0.000 1.243 107 E HN 0.323 nan 8.360 nan 0.000 0.444 108 P HA 0.041 nan 4.420 nan 0.000 0.271 108 P C 0.305 177.770 177.300 0.276 0.000 1.212 108 P CA 1.042 64.273 63.100 0.219 0.000 0.788 108 P CB 0.537 32.329 31.700 0.153 0.000 0.865 109 G N -0.021 108.882 108.800 0.171 0.000 2.685 109 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.387 109 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.387 109 G C -0.107 174.881 174.900 0.146 0.000 1.324 109 G CA -0.298 44.873 45.100 0.118 0.000 0.878 109 G HN 0.588 nan 8.290 nan 0.000 0.527 110 L N 0.456 121.744 121.223 0.107 0.000 2.286 110 L HA 0.110 4.450 4.340 -0.001 0.000 0.203 110 L C 3.131 180.123 176.870 0.203 0.000 1.068 110 L CA 3.055 58.010 54.840 0.192 0.000 0.811 110 L CB -1.677 40.484 42.059 0.170 0.000 0.989 110 L HN 1.083 nan 8.230 nan 0.000 0.467 111 T N -0.144 114.431 114.554 0.035 0.000 2.649 111 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 111 T C 1.772 176.578 174.700 0.176 0.000 1.036 111 T CA 2.040 64.151 62.100 0.018 0.000 1.157 111 T CB -0.842 67.899 68.868 -0.212 0.000 0.861 111 T HN 0.192 nan 8.240 nan 0.000 0.445 112 F N 2.284 122.401 119.950 0.279 0.000 2.098 112 F HA 0.341 4.868 4.527 -0.001 0.000 0.294 112 F C 2.984 178.822 175.800 0.063 0.000 1.107 112 F CA -0.074 58.013 58.000 0.145 0.000 1.234 112 F CB -1.543 37.557 39.000 0.166 0.000 1.002 112 F HN 0.220 nan 8.300 nan 0.000 0.472 113 A N 0.229 123.273 122.820 0.374 0.000 1.869 113 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 113 A C 2.217 179.941 177.584 0.233 0.000 1.203 113 A CA 2.013 54.225 52.037 0.292 0.000 0.638 113 A CB -1.563 17.565 19.000 0.213 0.000 0.831 113 A HN 0.312 nan 8.150 nan 0.000 0.450 114 F N 0.692 120.731 119.950 0.148 0.000 2.095 114 F HA 0.042 4.568 4.527 -0.001 0.000 0.298 114 F C 1.936 177.807 175.800 0.118 0.000 1.104 114 F CA 0.706 58.783 58.000 0.128 0.000 1.232 114 F CB -0.783 38.299 39.000 0.137 0.000 0.987 114 F HN 0.294 nan 8.300 nan 0.000 0.475 115 G N 0.207 109.175 108.800 0.280 0.000 2.224 115 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.239 115 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.239 115 G C 0.694 175.501 174.900 -0.155 0.000 1.240 115 G CA -0.292 44.833 45.100 0.042 0.000 0.896 115 G HN 0.151 nan 8.290 nan 0.000 0.496 116 K N 1.685 122.052 120.400 -0.055 0.000 2.097 116 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 116 K C 1.198 177.598 176.600 -0.334 0.000 1.050 116 K CA 0.415 56.574 56.287 -0.213 0.000 0.938 116 K CB -0.301 31.963 32.500 -0.392 0.000 0.718 116 K HN 0.637 nan 8.250 nan 0.000 0.442 117 F N -0.069 119.698 119.950 -0.304 0.000 2.545 117 F HA 0.094 4.620 4.527 -0.001 0.000 0.348 117 F C 0.904 176.453 175.800 -0.418 0.000 1.163 117 F CA -0.457 57.301 58.000 -0.403 0.000 1.331 117 F CB 0.448 39.294 39.000 -0.257 0.000 1.138 117 F HN -0.115 nan 8.300 nan 0.000 0.602 118 D N 0.904 121.168 120.400 -0.227 0.000 2.201 118 D HA 0.230 4.870 4.640 -0.001 0.000 0.209 118 D C 0.887 177.033 176.300 -0.257 0.000 0.961 118 D CA 1.263 55.119 54.000 -0.240 0.000 0.861 118 D CB 0.410 41.231 40.800 0.036 0.000 0.997 118 D HN 0.760 nan 8.370 nan 0.000 0.486 119 G N -0.315 108.265 108.800 -0.366 0.000 2.682 119 G HA2 0.524 4.483 3.960 -0.001 0.000 0.303 119 G HA3 0.524 4.483 3.960 -0.001 0.000 0.303 119 G C -1.586 172.668 174.900 -1.078 0.000 1.341 119 G CA -0.488 43.869 45.100 -1.237 0.000 0.784 119 G HN -0.086 nan 8.290 nan 0.000 0.497 120 I N 0.242 119.864 120.570 -1.581 0.000 2.608 120 I HA 0.481 4.650 4.170 -0.001 0.000 0.295 120 I C -0.817 174.967 176.117 -0.555 0.000 1.049 120 I CA -0.756 60.001 61.300 -0.905 0.000 1.063 120 I CB 1.749 39.262 38.000 -0.812 0.000 1.248 120 I HN 0.408 nan 8.210 nan 0.000 0.424 121 L N 4.392 125.430 121.223 -0.309 0.000 2.337 121 L HA 0.563 4.903 4.340 -0.001 0.000 0.269 121 L C 0.443 177.261 176.870 -0.087 0.000 1.018 121 L CA -0.342 54.387 54.840 -0.185 0.000 0.876 121 L CB 0.987 42.952 42.059 -0.156 0.000 1.236 121 L HN 0.798 nan 8.230 nan 0.000 0.436 122 G N 4.230 113.012 108.800 -0.030 0.000 2.406 122 G HA2 0.351 4.311 3.960 -0.001 0.000 0.251 122 G HA3 0.351 4.311 3.960 -0.001 0.000 0.251 122 G C 0.092 175.037 174.900 0.075 0.000 1.271 122 G CA -0.365 44.762 45.100 0.045 0.000 0.859 122 G HN 0.685 nan 8.290 nan 0.000 0.540 123 L N 3.033 124.310 121.223 0.091 0.000 3.141 123 L HA 0.300 4.640 4.340 -0.001 0.000 0.267 123 L C 1.429 178.566 176.870 0.444 0.000 1.281 123 L CA -0.476 54.446 54.840 0.136 0.000 1.037 123 L CB 0.297 42.233 42.059 -0.205 0.000 1.407 123 L HN 0.629 nan 8.230 nan 0.000 0.566 124 G N -1.388 107.622 108.800 0.351 0.000 2.543 124 G HA2 0.269 4.228 3.960 -0.001 0.000 0.290 124 G HA3 0.269 4.228 3.960 -0.001 0.000 0.290 124 G C -0.989 174.034 174.900 0.206 0.000 1.310 124 G CA -0.360 44.938 45.100 0.329 0.000 1.025 124 G HN -0.073 nan 8.290 nan 0.000 0.502 125 Y N 0.556 120.803 120.300 -0.088 0.000 2.497 125 Y HA 0.037 4.587 4.550 -0.001 0.000 0.334 125 Y C 2.063 177.914 175.900 -0.082 0.000 1.199 125 Y CA 0.339 58.424 58.100 -0.024 0.000 1.425 125 Y CB 0.971 39.307 38.460 -0.206 0.000 1.291 125 Y HN 0.665 nan 8.280 nan 0.000 0.562 126 D N -0.907 119.392 120.400 -0.167 0.000 2.221 126 D HA -0.229 4.410 4.640 -0.001 0.000 0.204 126 D C 1.756 177.961 176.300 -0.157 0.000 0.982 126 D CA 1.704 55.486 54.000 -0.365 0.000 0.857 126 D CB -1.268 39.053 40.800 -0.799 0.000 0.934 126 D HN 0.678 nan 8.370 nan 0.000 0.475 127 T N -0.338 114.168 114.554 -0.080 0.000 2.896 127 T HA -0.215 4.135 4.350 -0.001 0.000 0.270 127 T C 1.858 176.495 174.700 -0.105 0.000 1.104 127 T CA 1.410 63.461 62.100 -0.082 0.000 1.115 127 T CB -0.959 67.858 68.868 -0.084 0.000 0.843 127 T HN 0.627 nan 8.240 nan 0.000 0.523 128 I N -1.131 119.373 120.570 -0.110 0.000 3.927 128 I HA 0.473 4.643 4.170 -0.001 0.000 0.332 128 I C 0.435 176.521 176.117 -0.051 0.000 1.485 128 I CA -0.844 60.387 61.300 -0.115 0.000 1.131 128 I CB 0.353 38.228 38.000 -0.209 0.000 1.092 128 I HN 0.049 nan 8.210 nan 0.000 0.410 129 S N 1.946 117.623 115.700 -0.040 0.000 2.448 129 S HA 0.353 4.823 4.470 -0.001 0.000 0.279 129 S C 0.297 174.912 174.600 0.025 0.000 1.195 129 S CA -0.369 57.839 58.200 0.012 0.000 1.051 129 S CB 0.592 63.784 63.200 -0.012 0.000 0.948 129 S HN 0.227 nan 8.310 nan 0.000 0.493 130 V N 5.968 125.915 119.914 0.056 0.000 2.617 130 V HA 0.049 4.169 4.120 -0.001 0.000 0.304 130 V C 0.651 176.797 176.094 0.087 0.000 1.040 130 V CA 0.636 62.932 62.300 -0.006 0.000 1.149 130 V CB -0.099 31.602 31.823 -0.203 0.000 0.914 130 V HN 1.081 nan 8.190 nan 0.000 0.487 131 D N 2.077 122.494 120.400 0.029 0.000 3.076 131 D HA -0.202 4.438 4.640 -0.001 0.000 0.218 131 D C 0.662 176.989 176.300 0.044 0.000 1.156 131 D CA 1.156 55.194 54.000 0.063 0.000 0.921 131 D CB -1.252 39.644 40.800 0.160 0.000 1.113 131 D HN 0.895 nan 8.370 nan 0.000 0.418 132 K N -1.349 119.062 120.400 0.019 0.000 3.177 132 K HA -0.201 4.118 4.320 -0.001 0.000 0.266 132 K C -0.418 176.177 176.600 -0.008 0.000 0.937 132 K CA 0.625 56.906 56.287 -0.010 0.000 0.702 132 K CB -0.975 31.511 32.500 -0.024 0.000 1.365 132 K HN 0.311 nan 8.250 nan 0.000 0.466 133 V N 1.158 121.087 119.914 0.025 0.000 2.521 133 V HA 0.013 4.132 4.120 -0.001 0.000 0.286 133 V C 0.901 176.981 176.094 -0.023 0.000 1.034 133 V CA -0.562 61.747 62.300 0.015 0.000 1.045 133 V CB 1.342 33.195 31.823 0.051 0.000 0.974 133 V HN 0.122 nan 8.190 nan 0.000 0.480 134 V N 9.678 129.572 119.914 -0.033 0.000 2.452 134 V HA 0.062 4.181 4.120 -0.001 0.000 0.286 134 V C -1.464 174.634 176.094 0.008 0.000 0.995 134 V CA -0.805 61.468 62.300 -0.045 0.000 1.116 134 V CB 0.146 31.967 31.823 -0.004 0.000 0.954 134 V HN 0.791 nan 8.190 nan 0.000 0.473 135 P HA 0.212 nan 4.420 nan 0.000 0.274 135 P C -2.196 175.210 177.300 0.177 0.000 1.231 135 P CA -1.753 61.416 63.100 0.114 0.000 0.790 135 P CB 0.647 32.437 31.700 0.150 0.000 0.951 136 P HA -0.265 nan 4.420 nan 0.000 0.224 136 P C 1.420 178.778 177.300 0.098 0.000 1.153 136 P CA 1.692 64.819 63.100 0.046 0.000 0.947 136 P CB -0.453 31.228 31.700 -0.031 0.000 0.790 137 F N -2.064 117.894 119.950 0.014 0.000 2.102 137 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 137 F C 2.288 178.125 175.800 0.062 0.000 1.105 137 F CA 1.475 59.492 58.000 0.028 0.000 1.239 137 F CB -1.028 38.033 39.000 0.103 0.000 0.991 137 F HN -0.117 nan 8.300 nan 0.000 0.474 138 Y N 0.104 120.500 120.300 0.161 0.000 2.207 138 Y HA -0.277 4.272 4.550 -0.001 0.000 0.287 138 Y C 2.475 178.347 175.900 -0.047 0.000 1.156 138 Y CA 1.922 60.049 58.100 0.045 0.000 1.182 138 Y CB -1.128 37.376 38.460 0.074 0.000 0.979 138 Y HN 0.123 nan 8.280 nan 0.000 0.521 139 N N -0.133 118.649 118.700 0.137 0.000 2.120 139 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 139 N C 1.902 177.381 175.510 -0.052 0.000 1.024 139 N CA 1.332 54.405 53.050 0.038 0.000 0.852 139 N CB -0.447 38.060 38.487 0.033 0.000 1.003 139 N HN 0.318 nan 8.380 nan 0.000 0.424 140 A N 0.511 123.256 122.820 -0.125 0.000 1.902 140 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 140 A C 2.303 179.762 177.584 -0.209 0.000 1.181 140 A CA 1.111 53.030 52.037 -0.196 0.000 0.623 140 A CB -0.732 18.095 19.000 -0.288 0.000 0.818 140 A HN 0.355 nan 8.150 nan 0.000 0.443 141 I N -0.867 119.533 120.570 -0.284 0.000 2.226 141 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 141 I C 2.777 178.830 176.117 -0.107 0.000 1.100 141 I CA 1.168 62.331 61.300 -0.227 0.000 1.374 141 I CB -0.398 37.429 38.000 -0.289 0.000 1.057 141 I HN 0.345 nan 8.210 nan 0.000 0.413 142 Q N 0.776 120.535 119.800 -0.067 0.000 2.112 142 Q HA -0.263 4.077 4.340 -0.001 0.000 0.206 142 Q C 2.006 177.988 176.000 -0.031 0.000 0.987 142 Q CA 1.790 57.579 55.803 -0.024 0.000 0.858 142 Q CB -0.225 28.515 28.738 0.003 0.000 0.905 142 Q HN 0.614 nan 8.270 nan 0.000 0.420 143 Q N -0.067 119.705 119.800 -0.045 0.000 2.444 143 Q HA -0.038 4.302 4.340 -0.001 0.000 0.206 143 Q C -0.494 175.482 176.000 -0.040 0.000 0.948 143 Q CA 0.114 55.893 55.803 -0.040 0.000 0.946 143 Q CB 0.524 29.234 28.738 -0.046 0.000 1.027 143 Q HN 0.275 nan 8.270 nan 0.000 0.513 144 D N -0.764 119.607 120.400 -0.048 0.000 3.041 144 D HA -0.202 4.437 4.640 -0.001 0.000 0.220 144 D C 0.269 176.552 176.300 -0.030 0.000 1.157 144 D CA 0.668 54.647 54.000 -0.035 0.000 0.876 144 D CB -1.344 39.446 40.800 -0.017 0.000 1.107 144 D HN 0.375 nan 8.370 nan 0.000 0.422 145 L N -0.778 120.411 121.223 -0.056 0.000 2.599 145 L HA 0.141 4.481 4.340 -0.001 0.000 0.230 145 L C 0.974 177.837 176.870 -0.013 0.000 1.141 145 L CA 0.563 55.373 54.840 -0.050 0.000 0.877 145 L CB -0.106 41.888 42.059 -0.109 0.000 1.009 145 L HN 0.011 nan 8.230 nan 0.000 0.447 146 L N -1.491 119.728 121.223 -0.006 0.000 2.354 146 L HA 0.364 4.704 4.340 -0.001 0.000 0.264 146 L C 0.311 177.224 176.870 0.071 0.000 1.008 146 L CA -0.625 54.255 54.840 0.066 0.000 0.819 146 L CB 1.981 44.042 42.059 0.004 0.000 1.339 146 L HN -0.233 nan 8.230 nan 0.000 0.420 147 D N 0.304 120.771 120.400 0.113 0.000 2.183 147 D HA 0.028 4.668 4.640 -0.001 0.000 0.205 147 D C -0.134 176.209 176.300 0.072 0.000 0.962 147 D CA 1.233 55.280 54.000 0.079 0.000 0.849 147 D CB 0.525 41.371 40.800 0.077 0.000 0.978 147 D HN 0.499 nan 8.370 nan 0.000 0.488 148 E N -0.080 120.182 120.200 0.103 0.000 2.275 148 E HA 0.261 4.611 4.350 -0.001 0.000 0.270 148 E C -0.705 175.986 176.600 0.151 0.000 0.882 148 E CA -0.511 55.953 56.400 0.106 0.000 0.758 148 E CB 2.089 31.856 29.700 0.112 0.000 1.195 148 E HN -0.188 nan 8.360 nan 0.000 0.419 149 K N 3.442 123.916 120.400 0.124 0.000 2.686 149 K HA 0.074 4.394 4.320 -0.001 0.000 0.244 149 K C -0.509 176.315 176.600 0.374 0.000 1.262 149 K CA 0.129 56.526 56.287 0.183 0.000 1.199 149 K CB -0.491 32.065 32.500 0.093 0.000 1.428 149 K HN 0.330 nan 8.250 nan 0.000 0.247 150 R N 0.076 120.869 120.500 0.488 0.000 2.692 150 R HA 0.544 4.884 4.340 -0.001 0.000 0.269 150 R C -1.068 175.418 176.300 0.309 0.000 1.030 150 R CA -1.091 55.164 56.100 0.258 0.000 0.882 150 R CB 0.567 30.925 30.300 0.096 0.000 1.250 150 R HN 0.108 nan 8.270 nan 0.000 0.465 151 F N -1.082 118.842 119.950 -0.042 0.000 2.626 151 F HA 0.999 5.526 4.527 -0.001 0.000 0.311 151 F C -1.178 174.498 175.800 -0.207 0.000 1.088 151 F CA -1.279 56.605 58.000 -0.195 0.000 0.949 151 F CB 2.040 40.749 39.000 -0.484 0.000 1.322 151 F HN 0.865 nan 8.300 nan 0.000 0.461 152 A N 1.335 124.137 122.820 -0.030 0.000 2.515 152 A HA 0.880 5.200 4.320 -0.001 0.000 0.296 152 A C -2.240 175.258 177.584 -0.143 0.000 1.094 152 A CA -0.690 51.265 52.037 -0.138 0.000 0.718 152 A CB 1.447 20.255 19.000 -0.320 0.000 1.307 152 A HN 0.671 nan 8.150 nan 0.000 0.408 153 F N 0.120 119.810 119.950 -0.432 0.000 2.547 153 F HA 0.523 5.049 4.527 -0.001 0.000 0.316 153 F C -0.764 174.921 175.800 -0.192 0.000 1.121 153 F CA -0.469 57.394 58.000 -0.229 0.000 0.911 153 F CB 2.050 40.952 39.000 -0.163 0.000 1.179 153 F HN 0.593 nan 8.300 nan 0.000 0.443 154 Y N 4.431 124.842 120.300 0.183 0.000 2.335 154 Y HA 0.743 5.292 4.550 -0.001 0.000 0.338 154 Y C -1.646 174.333 175.900 0.131 0.000 0.977 154 Y CA -1.185 57.087 58.100 0.286 0.000 1.114 154 Y CB 1.008 39.676 38.460 0.346 0.000 1.182 154 Y HN 0.488 nan 8.280 nan 0.000 0.463 155 L N 6.595 127.329 121.223 -0.814 0.000 2.322 155 L HA 0.639 4.979 4.340 -0.001 0.000 0.281 155 L C 0.645 177.069 176.870 -0.744 0.000 1.014 155 L CA -1.026 53.408 54.840 -0.676 0.000 0.815 155 L CB 1.674 43.335 42.059 -0.664 0.000 1.247 155 L HN 0.903 nan 8.230 nan 0.000 0.421 156 G N 0.736 109.417 108.800 -0.198 0.000 2.504 156 G HA2 0.267 4.227 3.960 -0.001 0.000 0.288 156 G HA3 0.267 4.227 3.960 -0.001 0.000 0.288 156 G C -1.227 173.766 174.900 0.155 0.000 1.182 156 G CA -0.198 44.919 45.100 0.028 0.000 0.894 156 G HN 0.542 nan 8.290 nan 0.000 0.521 157 D N -0.409 120.052 120.400 0.102 0.000 2.391 157 D HA 0.315 4.954 4.640 -0.001 0.000 0.245 157 D C 1.421 177.754 176.300 0.055 0.000 1.069 157 D CA -0.475 53.573 54.000 0.080 0.000 0.831 157 D CB 1.899 42.728 40.800 0.049 0.000 1.204 157 D HN 0.162 nan 8.370 nan 0.000 0.503 158 T N 1.219 115.791 114.554 0.030 0.000 2.778 158 T HA -0.169 4.181 4.350 -0.001 0.000 0.269 158 T C 1.718 176.426 174.700 0.013 0.000 1.050 158 T CA 2.007 64.113 62.100 0.010 0.000 1.137 158 T CB 0.048 68.909 68.868 -0.012 0.000 0.860 158 T HN 0.512 nan 8.240 nan 0.000 0.468 159 S N 0.197 115.904 115.700 0.011 0.000 2.501 159 S HA 0.136 4.606 4.470 -0.001 0.000 0.220 159 S C 1.818 176.420 174.600 0.003 0.000 0.997 159 S CA 0.401 58.600 58.200 -0.001 0.000 0.919 159 S CB -0.069 63.120 63.200 -0.018 0.000 0.778 159 S HN 0.449 nan 8.310 nan 0.000 0.523 160 K N 1.219 121.632 120.400 0.021 0.000 2.243 160 K HA 0.016 4.336 4.320 -0.001 0.000 0.201 160 K C 0.373 176.993 176.600 0.035 0.000 1.051 160 K CA 1.208 57.513 56.287 0.031 0.000 0.970 160 K CB 0.162 32.699 32.500 0.062 0.000 0.755 160 K HN 0.662 nan 8.250 nan 0.000 0.465 167 E N -0.559 119.812 120.200 0.285 0.000 2.314 167 E HA 0.616 4.966 4.350 -0.001 0.000 0.272 167 E C -1.117 175.465 176.600 -0.030 0.000 0.884 167 E CA -0.967 55.519 56.400 0.144 0.000 0.753 167 E CB 2.120 31.925 29.700 0.175 0.000 1.213 167 E HN 0.931 nan 8.360 nan 0.000 0.432 168 A N 3.075 125.763 122.820 -0.220 0.000 2.291 168 A HA 0.521 4.840 4.320 -0.001 0.000 0.311 168 A C -0.565 176.750 177.584 -0.448 0.000 1.224 168 A CA -0.523 51.133 52.037 -0.636 0.000 0.821 168 A CB 1.199 19.610 19.000 -0.982 0.000 1.172 168 A HN 0.488 nan 8.150 nan 0.000 0.494 169 T N 2.158 116.479 114.554 -0.389 0.000 2.837 169 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 169 T C -0.864 173.632 174.700 -0.341 0.000 0.984 169 T CA 0.191 62.184 62.100 -0.179 0.000 1.049 169 T CB 0.331 69.217 68.868 0.031 0.000 0.947 169 T HN 0.328 nan 8.240 nan 0.000 0.472 170 F N 1.494 121.558 119.950 0.190 0.000 2.427 170 F HA 0.564 5.090 4.527 -0.000 0.000 0.348 170 F C 1.165 177.195 175.800 0.383 0.000 1.125 170 F CA -0.571 57.618 58.000 0.314 0.000 0.989 170 F CB 1.488 40.627 39.000 0.232 0.000 1.165 170 F HN 0.861 nan 8.300 nan 0.000 0.442 171 G N 1.748 110.874 108.800 0.543 0.000 2.137 171 G HA2 0.167 4.127 3.960 -0.001 0.000 0.237 171 G HA3 0.167 4.127 3.960 -0.001 0.000 0.237 171 G C 0.161 175.215 174.900 0.256 0.000 1.002 171 G CA -0.064 45.267 45.100 0.384 0.000 0.702 171 G HN 1.402 nan 8.290 nan 0.000 0.515 172 G N -0.902 108.035 108.800 0.227 0.000 2.428 172 G HA2 0.742 4.701 3.960 -0.001 0.000 0.305 172 G HA3 0.742 4.701 3.960 -0.001 0.000 0.305 172 G C -1.034 173.965 174.900 0.165 0.000 1.260 172 G CA -0.059 45.139 45.100 0.164 0.000 0.853 172 G HN 1.570 nan 8.290 nan 0.000 0.480 173 I N -2.296 118.382 120.570 0.180 0.000 2.752 173 I HA 0.587 4.757 4.170 -0.001 0.000 0.295 173 I C -2.001 174.259 176.117 0.239 0.000 1.219 173 I CA -0.917 60.546 61.300 0.271 0.000 1.030 173 I CB 2.712 40.914 38.000 0.338 0.000 1.259 173 I HN 0.371 nan 8.210 nan 0.000 0.423 174 D N 5.560 126.115 120.400 0.257 0.000 2.393 174 D HA 0.122 4.761 4.640 -0.001 0.000 0.232 174 D C 0.940 177.229 176.300 -0.018 0.000 1.192 174 D CA 0.059 54.110 54.000 0.085 0.000 0.882 174 D CB 1.140 41.973 40.800 0.056 0.000 1.038 174 D HN 0.549 nan 8.370 nan 0.000 0.499 175 E N 1.579 121.760 120.200 -0.032 0.000 2.160 175 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 175 E C 1.672 177.973 176.600 -0.498 0.000 0.991 175 E CA 0.852 57.103 56.400 -0.248 0.000 0.810 175 E CB -0.080 29.508 29.700 -0.186 0.000 0.742 175 E HN 0.568 nan 8.360 nan 0.000 0.466 176 S N 0.442 115.955 115.700 -0.311 0.000 2.584 176 S HA -0.066 4.404 4.470 -0.001 0.000 0.240 176 S C 1.446 175.822 174.600 -0.373 0.000 0.975 176 S CA 0.740 58.755 58.200 -0.308 0.000 0.949 176 S CB -0.059 63.014 63.200 -0.212 0.000 0.761 176 S HN 0.069 nan 8.310 nan 0.000 0.536 177 K N 0.594 120.733 120.400 -0.435 0.000 2.440 177 K HA 0.367 4.687 4.320 -0.001 0.000 0.206 177 K C -0.657 175.792 176.600 -0.252 0.000 1.025 177 K CA -0.400 55.615 56.287 -0.454 0.000 1.135 177 K CB 0.361 32.572 32.500 -0.481 0.000 0.856 177 K HN 0.645 nan 8.250 nan 0.000 0.502 178 F N -1.490 118.235 119.950 -0.374 0.000 2.725 178 F HA 0.373 4.900 4.527 -0.000 0.000 0.309 178 F C -1.251 174.468 175.800 -0.135 0.000 1.132 178 F CA -1.455 56.422 58.000 -0.205 0.000 0.957 178 F CB 0.834 39.713 39.000 -0.202 0.000 1.286 178 F HN -0.289 nan 8.300 nan 0.000 0.440 179 K N 1.763 122.161 120.400 -0.005 0.000 2.400 179 K HA 0.881 5.201 4.320 -0.001 0.000 0.249 179 K C 0.441 177.119 176.600 0.130 0.000 1.069 179 K CA -0.519 55.726 56.287 -0.071 0.000 0.965 179 K CB 0.891 33.363 32.500 -0.046 0.000 1.365 179 K HN 1.795 nan 8.250 nan 0.000 0.539 180 G N 0.541 109.388 108.800 0.079 0.000 2.649 180 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.281 180 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.281 180 G C -1.023 173.991 174.900 0.190 0.000 1.325 180 G CA 0.254 45.428 45.100 0.124 0.000 0.916 180 G HN 0.762 nan 8.290 nan 0.000 0.562 181 D N -0.421 120.077 120.400 0.163 0.000 2.294 181 D HA 0.497 5.136 4.640 -0.001 0.000 0.250 181 D C 0.710 177.080 176.300 0.116 0.000 1.058 181 D CA -0.243 53.857 54.000 0.166 0.000 0.950 181 D CB 1.182 42.056 40.800 0.123 0.000 1.158 181 D HN 0.430 nan 8.370 nan 0.000 0.453 182 I N 1.111 121.711 120.570 0.051 0.000 2.371 182 I HA 0.075 4.244 4.170 -0.001 0.000 0.290 182 I C 0.444 176.352 176.117 -0.349 0.000 1.028 182 I CA -0.069 61.105 61.300 -0.211 0.000 1.345 182 I CB 0.865 38.703 38.000 -0.270 0.000 1.407 182 I HN -0.006 nan 8.210 nan 0.000 0.501 183 T N 4.903 119.198 114.554 -0.433 0.000 2.799 183 T HA 0.276 4.625 4.350 -0.001 0.000 0.286 183 T C -0.741 173.510 174.700 -0.749 0.000 0.973 183 T CA -0.336 61.491 62.100 -0.455 0.000 1.035 183 T CB 0.477 69.189 68.868 -0.259 0.000 0.932 183 T HN 0.302 nan 8.240 nan 0.000 0.469 184 W N 3.013 124.203 121.300 -0.184 0.000 2.361 184 W HA 0.542 5.201 4.660 -0.000 0.000 0.309 184 W C -0.906 175.567 176.519 -0.076 0.000 1.122 184 W CA -0.931 56.343 57.345 -0.118 0.000 1.208 184 W CB 0.665 30.086 29.460 -0.065 0.000 1.246 184 W HN 0.218 nan 8.180 nan 0.000 0.490 185 L N 7.005 128.291 121.223 0.106 0.000 2.318 185 L HA 0.391 4.731 4.340 -0.001 0.000 0.277 185 L C -1.974 174.987 176.870 0.151 0.000 1.008 185 L CA -2.958 51.948 54.840 0.109 0.000 0.846 185 L CB 0.599 42.651 42.059 -0.012 0.000 1.220 185 L HN 0.146 nan 8.230 nan 0.000 0.423 186 P HA 0.051 nan 4.420 nan 0.000 0.268 186 P C -0.185 177.179 177.300 0.106 0.000 1.204 186 P CA -0.167 63.020 63.100 0.146 0.000 0.768 186 P CB 1.071 32.846 31.700 0.126 0.000 0.842 187 V N 5.632 125.609 119.914 0.105 0.000 2.446 187 V HA 0.009 4.129 4.120 -0.001 0.000 0.276 187 V C 2.203 178.284 176.094 -0.021 0.000 1.030 187 V CA 0.173 62.500 62.300 0.045 0.000 1.033 187 V CB 0.060 31.904 31.823 0.034 0.000 0.993 187 V HN 0.637 nan 8.190 nan 0.000 0.477 188 R N 4.646 125.132 120.500 -0.024 0.000 2.240 188 R HA 0.156 4.496 4.340 -0.001 0.000 0.203 188 R C 0.907 177.162 176.300 -0.076 0.000 1.011 188 R CA 0.387 56.472 56.100 -0.026 0.000 1.007 188 R CB 0.491 30.798 30.300 0.012 0.000 0.911 188 R HN 0.517 nan 8.270 nan 0.000 0.468 189 R N 1.216 121.629 120.500 -0.145 0.000 2.549 189 R HA 0.160 4.499 4.340 -0.001 0.000 0.291 189 R C -1.208 174.845 176.300 -0.412 0.000 1.164 189 R CA -0.498 55.480 56.100 -0.202 0.000 0.973 189 R CB 1.392 31.620 30.300 -0.119 0.000 1.210 189 R HN -0.002 nan 8.270 nan 0.000 0.422 190 K N 2.813 122.878 120.400 -0.559 0.000 2.652 190 K HA 0.081 4.401 4.320 -0.001 0.000 0.239 190 K C 0.468 176.551 176.600 -0.861 0.000 1.235 190 K CA 0.275 55.873 56.287 -1.147 0.000 1.191 190 K CB 0.454 32.432 32.500 -0.871 0.000 1.348 190 K HN 0.568 nan 8.250 nan 0.000 0.239 191 A N 0.530 122.959 122.820 -0.651 0.000 2.018 191 A HA 0.227 4.547 4.320 -0.001 0.000 0.201 191 A C -0.172 177.145 177.584 -0.446 0.000 1.892 191 A CA 0.055 51.798 52.037 -0.489 0.000 0.962 191 A CB 0.063 18.730 19.000 -0.555 0.000 1.195 191 A HN 0.272 nan 8.150 nan 0.000 0.615 192 Y N -2.283 117.923 120.300 -0.157 0.000 2.565 192 Y HA 0.457 5.007 4.550 -0.001 0.000 0.325 192 Y C -0.496 175.359 175.900 -0.076 0.000 1.221 192 Y CA -0.945 57.125 58.100 -0.051 0.000 1.316 192 Y CB 0.358 38.788 38.460 -0.050 0.000 1.404 192 Y HN 0.370 nan 8.280 nan 0.000 0.527 193 W N 1.628 123.101 121.300 0.289 0.000 1.518 193 W HA 0.283 4.943 4.660 -0.000 0.000 0.426 193 W C -0.059 176.493 176.519 0.055 0.000 0.675 193 W CA -0.236 57.249 57.345 0.234 0.000 1.936 193 W CB -0.054 29.595 29.460 0.316 0.000 1.749 193 W HN 0.293 nan 8.180 nan 0.000 0.247 194 E N 1.946 122.224 120.200 0.130 0.000 2.229 194 E HA 0.295 4.644 4.350 -0.001 0.000 0.283 194 E C -0.062 176.520 176.600 -0.031 0.000 1.030 194 E CA -0.370 56.038 56.400 0.012 0.000 0.836 194 E CB 1.042 30.755 29.700 0.023 0.000 1.068 194 E HN 0.197 nan 8.360 nan 0.000 0.401 195 V N 1.443 121.285 119.914 -0.120 0.000 3.096 195 V HA 0.486 4.606 4.120 -0.001 0.000 0.319 195 V C -0.229 175.860 176.094 -0.009 0.000 1.103 195 V CA -1.085 61.157 62.300 -0.097 0.000 1.016 195 V CB 1.530 33.206 31.823 -0.245 0.000 1.090 195 V HN 0.638 nan 8.190 nan 0.000 0.449 196 K N 1.736 122.193 120.400 0.094 0.000 2.338 196 K HA 0.255 4.574 4.320 -0.001 0.000 0.290 196 K C -1.039 175.775 176.600 0.358 0.000 1.069 196 K CA -0.480 55.923 56.287 0.194 0.000 0.941 196 K CB 0.209 32.815 32.500 0.175 0.000 1.023 196 K HN 0.648 nan 8.250 nan 0.000 0.477 197 F N 5.035 125.106 119.950 0.202 0.000 2.405 197 F HA 0.172 4.699 4.527 -0.001 0.000 0.358 197 F C 0.356 176.287 175.800 0.219 0.000 1.151 197 F CA -0.704 57.487 58.000 0.318 0.000 1.161 197 F CB 0.598 39.779 39.000 0.302 0.000 1.245 197 F HN 0.724 nan 8.300 nan 0.000 0.545 198 E N 2.860 123.279 120.200 0.366 0.000 2.340 198 E HA 0.278 4.628 4.350 -0.001 0.000 0.194 198 E C 0.847 177.392 176.600 -0.093 0.000 0.996 198 E CA 0.240 56.693 56.400 0.088 0.000 0.869 198 E CB 0.491 30.272 29.700 0.135 0.000 0.835 198 E HN 0.695 nan 8.360 nan 0.000 0.493 199 G N 0.721 109.457 108.800 -0.107 0.000 2.547 199 G HA2 0.555 4.515 3.960 -0.001 0.000 0.291 199 G HA3 0.555 4.515 3.960 -0.001 0.000 0.291 199 G C -1.946 172.773 174.900 -0.301 0.000 1.471 199 G CA -0.669 44.272 45.100 -0.265 0.000 0.798 199 G HN 0.050 nan 8.290 nan 0.000 0.504 200 I N -0.215 119.961 120.570 -0.658 0.000 2.827 200 I HA 0.839 5.008 4.170 -0.001 0.000 0.298 200 I C -0.187 175.376 176.117 -0.924 0.000 1.235 200 I CA -0.315 60.638 61.300 -0.579 0.000 1.021 200 I CB 2.359 40.124 38.000 -0.393 0.000 1.259 200 I HN 1.271 nan 8.210 nan 0.000 0.427 201 G N 6.227 114.661 108.800 -0.609 0.000 2.489 201 G HA2 0.575 4.535 3.960 -0.001 0.000 0.291 201 G HA3 0.575 4.535 3.960 -0.001 0.000 0.291 201 G C -2.361 172.462 174.900 -0.129 0.000 1.487 201 G CA -0.532 44.321 45.100 -0.412 0.000 0.795 201 G HN 1.022 nan 8.290 nan 0.000 0.513 202 L N 0.062 121.240 121.223 -0.075 0.000 2.545 202 L HA 0.735 5.075 4.340 -0.001 0.000 0.258 202 L C 0.669 177.538 176.870 -0.001 0.000 0.942 202 L CA 0.513 55.331 54.840 -0.037 0.000 0.855 202 L CB 1.834 43.809 42.059 -0.139 0.000 1.374 202 L HN 2.535 nan 8.230 nan 0.000 0.411 203 G N 3.062 111.880 108.800 0.030 0.000 2.564 203 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.273 203 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.273 203 G C 0.208 175.126 174.900 0.030 0.000 1.242 203 G CA 0.702 45.818 45.100 0.027 0.000 0.951 203 G HN 0.922 nan 8.290 nan 0.000 0.564 204 D N 2.127 122.538 120.400 0.017 0.000 2.348 204 D HA 0.153 4.792 4.640 -0.001 0.000 0.216 204 D C 0.985 177.296 176.300 0.019 0.000 0.970 204 D CA 1.227 55.236 54.000 0.015 0.000 0.889 204 D CB 0.106 40.910 40.800 0.007 0.000 0.912 204 D HN 0.524 nan 8.370 nan 0.000 0.524 205 E N -0.289 119.921 120.200 0.017 0.000 2.222 205 E HA 0.335 4.684 4.350 -0.001 0.000 0.267 205 E C -1.137 175.487 176.600 0.041 0.000 0.884 205 E CA -0.843 55.564 56.400 0.011 0.000 0.764 205 E CB 2.522 32.203 29.700 -0.030 0.000 1.169 205 E HN 0.003 nan 8.360 nan 0.000 0.413 206 Y N 0.684 120.934 120.300 -0.083 0.000 2.433 206 Y HA 0.485 5.034 4.550 -0.001 0.000 0.337 206 Y C -1.454 174.375 175.900 -0.117 0.000 1.026 206 Y CA -0.664 57.376 58.100 -0.101 0.000 1.037 206 Y CB 1.755 40.163 38.460 -0.086 0.000 1.245 206 Y HN 0.657 nan 8.280 nan 0.000 0.443 207 A N 5.296 127.722 122.820 -0.657 0.000 2.292 207 A HA 0.594 4.914 4.320 -0.001 0.000 0.319 207 A C -0.962 176.376 177.584 -0.411 0.000 1.206 207 A CA -0.670 51.108 52.037 -0.432 0.000 0.835 207 A CB 0.485 19.236 19.000 -0.416 0.000 1.164 207 A HN 0.797 nan 8.150 nan 0.000 0.505 208 E N 1.979 122.068 120.200 -0.184 0.000 2.175 208 E HA 0.540 4.890 4.350 -0.001 0.000 0.278 208 E C -1.214 175.243 176.600 -0.238 0.000 0.969 208 E CA -0.353 55.974 56.400 -0.122 0.000 0.796 208 E CB 1.699 31.389 29.700 -0.016 0.000 1.104 208 E HN 0.593 nan 8.360 nan 0.000 0.395 209 L N 2.486 123.528 121.223 -0.301 0.000 2.346 209 L HA 0.444 4.783 4.340 -0.001 0.000 0.276 209 L C 0.076 176.829 176.870 -0.194 0.000 1.006 209 L CA -0.967 53.618 54.840 -0.425 0.000 0.817 209 L CB 1.451 42.995 42.059 -0.858 0.000 1.272 209 L HN 0.359 nan 8.230 nan 0.000 0.421 210 E N 1.040 121.186 120.200 -0.091 0.000 2.202 210 E HA 0.296 4.645 4.350 -0.001 0.000 0.272 210 E C -0.080 176.615 176.600 0.158 0.000 0.951 210 E CA -0.549 55.868 56.400 0.028 0.000 0.813 210 E CB 1.762 31.477 29.700 0.024 0.000 1.151 210 E HN 0.627 nan 8.360 nan 0.000 0.398 211 S N 1.163 116.944 115.700 0.134 0.000 3.477 211 S HA -0.208 4.262 4.470 -0.001 0.000 0.371 211 S C -0.379 174.338 174.600 0.195 0.000 0.965 211 S CA 0.847 59.131 58.200 0.140 0.000 1.239 211 S CB -1.466 61.784 63.200 0.083 0.000 0.918 211 S HN 0.449 nan 8.310 nan 0.000 0.498 212 H N -0.173 118.922 119.070 0.043 0.000 2.524 212 H HA 0.706 5.261 4.556 -0.001 0.000 0.353 212 H C 0.626 176.055 175.328 0.169 0.000 1.136 212 H CA 0.506 56.602 56.048 0.080 0.000 1.193 212 H CB 1.607 31.364 29.762 -0.008 0.000 1.558 212 H HN 0.390 nan 8.280 nan 0.000 0.515 213 G N 0.140 109.084 108.800 0.239 0.000 2.473 213 G HA2 0.645 4.604 3.960 -0.001 0.000 0.321 213 G HA3 0.645 4.604 3.960 -0.001 0.000 0.321 213 G C -1.345 173.673 174.900 0.196 0.000 1.200 213 G CA -0.641 44.569 45.100 0.184 0.000 0.963 213 G HN 0.720 nan 8.290 nan 0.000 0.483 214 A N -0.040 122.782 122.820 0.004 0.000 2.385 214 A HA 0.766 5.085 4.320 -0.001 0.000 0.290 214 A C 0.022 177.425 177.584 -0.302 0.000 1.094 214 A CA -0.146 51.755 52.037 -0.226 0.000 0.729 214 A CB 1.131 19.786 19.000 -0.576 0.000 1.194 214 A HN 1.846 nan 8.150 nan 0.000 0.442 215 A N 3.580 126.246 122.820 -0.256 0.000 2.302 215 A HA 0.562 4.881 4.320 -0.001 0.000 0.295 215 A C 0.056 177.509 177.584 -0.219 0.000 1.235 215 A CA -0.324 51.591 52.037 -0.204 0.000 0.876 215 A CB -0.261 18.538 19.000 -0.335 0.000 1.133 215 A HN 0.668 nan 8.150 nan 0.000 0.533 216 I N 3.397 123.879 120.570 -0.147 0.000 2.311 216 I HA 0.104 4.274 4.170 -0.001 0.000 0.297 216 I C -0.098 176.016 176.117 -0.006 0.000 1.131 216 I CA 0.180 61.392 61.300 -0.147 0.000 1.289 216 I CB -0.134 37.785 38.000 -0.135 0.000 1.446 216 I HN 0.533 nan 8.210 nan 0.000 0.524 217 D N 4.651 124.991 120.400 -0.100 0.000 2.461 217 D HA 0.164 4.804 4.640 -0.001 0.000 0.240 217 D C 1.399 177.593 176.300 -0.177 0.000 1.094 217 D CA -0.321 53.611 54.000 -0.112 0.000 0.868 217 D CB 1.251 42.003 40.800 -0.080 0.000 1.062 217 D HN 0.587 nan 8.370 nan 0.000 0.530 218 T N 0.235 114.585 114.554 -0.340 0.000 2.759 218 T HA -0.111 4.239 4.350 -0.001 0.000 0.269 218 T C 1.952 176.519 174.700 -0.221 0.000 1.042 218 T CA 0.973 62.807 62.100 -0.442 0.000 1.140 218 T CB -0.492 67.810 68.868 -0.944 0.000 0.864 218 T HN 0.354 nan 8.240 nan 0.000 0.455 219 G N 2.036 110.748 108.800 -0.146 0.000 2.740 219 G HA2 0.271 4.231 3.960 -0.001 0.000 0.208 219 G HA3 0.271 4.231 3.960 -0.001 0.000 0.208 219 G C 0.449 175.376 174.900 0.045 0.000 1.148 219 G CA 0.754 45.846 45.100 -0.014 0.000 0.795 219 G HN 0.928 nan 8.290 nan 0.000 0.526 220 T N -4.238 110.328 114.554 0.020 0.000 2.932 220 T HA 0.466 4.815 4.350 -0.001 0.000 0.318 220 T C 0.873 175.611 174.700 0.063 0.000 1.265 220 T CA 0.140 62.268 62.100 0.046 0.000 1.036 220 T CB 1.558 70.432 68.868 0.011 0.000 1.209 220 T HN 0.143 nan 8.240 nan 0.000 0.484 221 S N 1.286 117.045 115.700 0.099 0.000 2.470 221 S HA 0.217 4.686 4.470 -0.001 0.000 0.225 221 S C 0.829 175.484 174.600 0.091 0.000 1.006 221 S CA -0.244 58.028 58.200 0.120 0.000 0.934 221 S CB -0.635 62.651 63.200 0.143 0.000 0.778 221 S HN 0.658 nan 8.310 nan 0.000 0.517 222 L N 0.402 121.667 121.223 0.069 0.000 2.569 222 L HA 0.594 4.933 4.340 -0.001 0.000 0.247 222 L C -0.333 176.575 176.870 0.064 0.000 1.135 222 L CA -1.078 53.805 54.840 0.071 0.000 0.812 222 L CB 0.423 42.517 42.059 0.058 0.000 1.431 222 L HN 0.132 nan 8.230 nan 0.000 0.499 223 I N 0.067 120.686 120.570 0.080 0.000 2.468 223 I HA 0.233 4.402 4.170 -0.001 0.000 0.284 223 I C -0.415 175.750 176.117 0.080 0.000 1.038 223 I CA -0.279 61.072 61.300 0.085 0.000 1.083 223 I CB 1.906 40.007 38.000 0.169 0.000 1.223 223 I HN 0.562 nan 8.210 nan 0.000 0.443 224 T N 5.220 119.815 114.554 0.070 0.000 2.824 224 T HA 0.842 5.192 4.350 -0.001 0.000 0.280 224 T C -0.487 174.279 174.700 0.110 0.000 0.995 224 T CA -0.645 61.496 62.100 0.069 0.000 1.009 224 T CB 1.448 70.355 68.868 0.064 0.000 0.955 224 T HN 0.352 nan 8.240 nan 0.000 0.452 225 L N 2.096 123.371 121.223 0.087 0.000 2.309 225 L HA 0.571 4.911 4.340 -0.001 0.000 0.261 225 L C -2.648 174.261 176.870 0.064 0.000 1.021 225 L CA -3.227 51.695 54.840 0.137 0.000 0.823 225 L CB 2.326 44.461 42.059 0.126 0.000 1.366 225 L HN 0.355 nan 8.230 nan 0.000 0.423 226 P HA -0.015 nan 4.420 nan 0.000 0.262 226 P C 0.498 177.796 177.300 -0.003 0.000 1.182 226 P CA 0.240 63.362 63.100 0.037 0.000 0.761 226 P CB 0.697 32.458 31.700 0.102 0.000 0.795 227 S N 2.795 118.473 115.700 -0.037 0.000 2.399 227 S HA -0.272 4.198 4.470 -0.001 0.000 0.235 227 S C 2.195 176.773 174.600 -0.036 0.000 1.063 227 S CA 1.738 59.915 58.200 -0.039 0.000 1.070 227 S CB -1.694 61.486 63.200 -0.033 0.000 0.904 227 S HN 0.621 nan 8.310 nan 0.000 0.456 228 G N 2.215 111.000 108.800 -0.026 0.000 2.459 228 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 228 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 228 G C 1.410 176.274 174.900 -0.059 0.000 1.183 228 G CA 1.119 46.198 45.100 -0.034 0.000 0.776 228 G HN 0.510 nan 8.290 nan 0.000 0.552 229 L N 0.757 121.945 121.223 -0.058 0.000 2.017 229 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 229 L C 3.458 180.262 176.870 -0.110 0.000 1.073 229 L CA 1.113 55.896 54.840 -0.095 0.000 0.745 229 L CB -0.606 41.406 42.059 -0.079 0.000 0.894 229 L HN 0.306 nan 8.230 nan 0.000 0.432 230 A N 0.113 122.877 122.820 -0.093 0.000 1.865 230 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 230 A C 2.186 179.638 177.584 -0.221 0.000 1.191 230 A CA 2.118 54.064 52.037 -0.153 0.000 0.623 230 A CB -0.627 18.287 19.000 -0.143 0.000 0.826 230 A HN 0.405 nan 8.150 nan 0.000 0.444 231 E N -1.035 119.069 120.200 -0.160 0.000 2.085 231 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 231 E C 2.033 178.576 176.600 -0.094 0.000 0.994 231 E CA 1.578 57.911 56.400 -0.112 0.000 0.801 231 E CB -0.232 29.454 29.700 -0.024 0.000 0.743 231 E HN 0.703 nan 8.360 nan 0.000 0.453 232 M N 0.049 119.589 119.600 -0.100 0.000 2.067 232 M HA -0.198 4.282 4.480 -0.001 0.000 0.260 232 M C 2.006 178.237 176.300 -0.115 0.000 1.069 232 M CA 1.683 56.926 55.300 -0.096 0.000 1.117 232 M CB -0.091 32.443 32.600 -0.111 0.000 1.334 232 M HN 0.124 nan 8.290 nan 0.000 0.407 233 I N 0.605 121.079 120.570 -0.159 0.000 2.179 233 I HA -0.348 3.821 4.170 -0.001 0.000 0.242 233 I C 1.906 177.927 176.117 -0.161 0.000 1.088 233 I CA 1.847 63.033 61.300 -0.190 0.000 1.357 233 I CB -0.711 37.138 38.000 -0.252 0.000 1.051 233 I HN 0.469 nan 8.210 nan 0.000 0.409 234 N N 0.542 119.131 118.700 -0.184 0.000 2.137 234 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 234 N C 1.919 177.416 175.510 -0.022 0.000 1.017 234 N CA 1.186 54.148 53.050 -0.147 0.000 0.859 234 N CB -0.172 38.081 38.487 -0.390 0.000 1.002 234 N HN 0.371 nan 8.380 nan 0.000 0.428 235 A N 1.499 124.307 122.820 -0.020 0.000 1.858 235 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 235 A C 1.959 179.542 177.584 -0.002 0.000 1.190 235 A CA 1.346 53.392 52.037 0.014 0.000 0.617 235 A CB -0.591 18.412 19.000 0.004 0.000 0.827 235 A HN 0.253 nan 8.150 nan 0.000 0.443 236 E N -0.214 119.966 120.200 -0.033 0.000 2.130 236 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 236 E C 1.717 178.311 176.600 -0.010 0.000 0.998 236 E CA 1.589 57.969 56.400 -0.032 0.000 0.806 236 E CB -0.424 29.237 29.700 -0.065 0.000 0.738 236 E HN 0.896 nan 8.360 nan 0.000 0.459 237 I N -3.330 117.237 120.570 -0.005 0.000 3.735 237 I HA 0.285 4.455 4.170 -0.001 0.000 0.310 237 I C 1.008 177.156 176.117 0.051 0.000 1.270 237 I CA 0.433 61.760 61.300 0.045 0.000 1.207 237 I CB -0.131 37.930 38.000 0.102 0.000 1.013 237 I HN 0.078 nan 8.210 nan 0.000 0.452 238 G N 1.998 110.823 108.800 0.041 0.000 2.246 238 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.273 238 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.273 238 G C 0.193 175.133 174.900 0.068 0.000 1.055 238 G CA 0.120 45.248 45.100 0.047 0.000 0.851 238 G HN 0.966 nan 8.290 nan 0.000 0.500 239 A N 0.217 123.098 122.820 0.101 0.000 2.273 239 A HA 0.704 5.024 4.320 -0.001 0.000 0.320 239 A C 0.474 178.201 177.584 0.239 0.000 1.358 239 A CA -0.419 51.708 52.037 0.150 0.000 0.910 239 A CB 0.646 19.746 19.000 0.167 0.000 1.159 239 A HN 0.376 nan 8.150 nan 0.000 0.526 240 K N 1.880 122.355 120.400 0.125 0.000 2.098 240 K HA 0.323 4.643 4.320 -0.001 0.000 0.261 240 K C -0.008 176.509 176.600 -0.139 0.000 0.987 240 K CA -0.656 55.659 56.287 0.046 0.000 0.916 240 K CB 1.780 34.286 32.500 0.009 0.000 1.039 240 K HN 0.661 nan 8.250 nan 0.000 0.455 241 K N 0.402 120.564 120.400 -0.398 0.000 2.219 241 K HA 0.318 4.638 4.320 -0.001 0.000 0.258 241 K C -0.021 176.407 176.600 -0.287 0.000 1.008 241 K CA -0.009 55.913 56.287 -0.607 0.000 0.928 241 K CB 0.824 32.852 32.500 -0.787 0.000 0.983 241 K HN 0.852 nan 8.250 nan 0.000 0.484 247 Y N 1.122 121.424 120.300 0.003 0.000 2.504 247 Y HA 0.280 4.830 4.550 -0.001 0.000 0.351 247 Y C 0.716 176.622 175.900 0.011 0.000 0.988 247 Y CA 0.279 58.383 58.100 0.007 0.000 1.239 247 Y CB 0.992 39.458 38.460 0.011 0.000 1.128 247 Y HN 0.226 nan 8.280 nan 0.000 0.525 248 T N 5.362 119.966 114.554 0.083 0.000 2.882 248 T HA 0.457 4.807 4.350 -0.001 0.000 0.287 248 T C -0.712 174.028 174.700 0.067 0.000 0.992 248 T CA -0.608 61.528 62.100 0.060 0.000 1.076 248 T CB 0.818 69.697 68.868 0.018 0.000 0.961 248 T HN 0.390 nan 8.240 nan 0.000 0.490 249 L N 2.154 123.409 121.223 0.053 0.000 2.386 249 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 249 L C -0.687 176.196 176.870 0.022 0.000 0.993 249 L CA -0.753 54.113 54.840 0.043 0.000 0.819 249 L CB 2.132 44.218 42.059 0.046 0.000 1.294 249 L HN 0.576 nan 8.230 nan 0.000 0.414 250 D N 2.953 123.363 120.400 0.017 0.000 2.357 250 D HA 0.013 4.653 4.640 -0.001 0.000 0.265 250 D C 1.335 177.635 176.300 0.001 0.000 1.334 250 D CA 0.065 54.071 54.000 0.011 0.000 0.984 250 D CB 0.622 41.429 40.800 0.011 0.000 1.077 250 D HN 0.620 nan 8.370 nan 0.000 0.514 251 c N 2.965 121.566 118.600 0.002 0.000 2.400 251 c HA -0.251 4.318 4.570 -0.001 0.000 0.278 251 c C 2.244 176.331 174.090 -0.005 0.000 1.183 251 c CA 1.117 57.443 56.329 -0.005 0.000 1.837 251 c CB -0.955 41.565 42.510 0.018 0.000 2.129 251 c HN 0.719 nan 8.230 nan 0.000 0.485 252 N N 0.943 119.648 118.700 0.007 0.000 2.520 252 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 252 N C 1.117 176.630 175.510 0.005 0.000 1.068 252 N CA 1.810 54.869 53.050 0.015 0.000 0.911 252 N CB -0.944 37.554 38.487 0.018 0.000 0.961 252 N HN 0.729 nan 8.380 nan 0.000 0.446 253 T N -3.016 111.529 114.554 -0.015 0.000 3.044 253 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 253 T C 1.844 176.509 174.700 -0.059 0.000 1.081 253 T CA -0.245 61.843 62.100 -0.019 0.000 1.040 253 T CB 0.157 69.022 68.868 -0.006 0.000 0.962 253 T HN -0.053 nan 8.240 nan 0.000 0.506 254 R N 1.935 122.350 120.500 -0.142 0.000 2.133 254 R HA -0.127 4.212 4.340 -0.001 0.000 0.245 254 R C 1.786 177.982 176.300 -0.173 0.000 1.137 254 R CA 2.232 58.136 56.100 -0.327 0.000 0.947 254 R CB -0.569 29.299 30.300 -0.721 0.000 0.865 254 R HN 0.348 nan 8.270 nan 0.000 0.437 255 D N 0.011 120.403 120.400 -0.013 0.000 2.403 255 D HA -0.090 4.550 4.640 -0.001 0.000 0.227 255 D C 0.240 176.568 176.300 0.046 0.000 0.995 255 D CA 0.788 54.837 54.000 0.082 0.000 0.928 255 D CB -0.147 40.724 40.800 0.119 0.000 0.887 255 D HN 0.464 nan 8.370 nan 0.000 0.529 256 N N -0.029 118.683 118.700 0.020 0.000 2.177 256 N HA 0.053 4.792 4.740 -0.001 0.000 0.218 256 N C 0.365 175.894 175.510 0.033 0.000 1.182 256 N CA -0.096 52.971 53.050 0.028 0.000 0.882 256 N CB 1.057 39.559 38.487 0.025 0.000 1.052 256 N HN 0.131 nan 8.380 nan 0.000 0.519 257 L N 1.493 122.731 121.223 0.025 0.000 2.357 257 L HA 0.463 4.803 4.340 -0.001 0.000 0.273 257 L C -2.092 174.841 176.870 0.106 0.000 1.080 257 L CA -1.694 53.187 54.840 0.069 0.000 0.803 257 L CB 0.767 42.869 42.059 0.073 0.000 1.174 257 L HN -0.239 nan 8.230 nan 0.000 0.443 258 P HA 0.146 nan 4.420 nan 0.000 0.274 258 P C -1.287 176.162 177.300 0.249 0.000 1.256 258 P CA -0.531 62.659 63.100 0.151 0.000 0.795 258 P CB 0.526 32.288 31.700 0.103 0.000 1.038 259 D N -0.125 120.396 120.400 0.201 0.000 2.313 259 D HA 0.279 4.918 4.640 -0.001 0.000 0.247 259 D C -0.495 175.941 176.300 0.227 0.000 1.094 259 D CA -0.038 54.122 54.000 0.267 0.000 0.925 259 D CB 0.212 41.128 40.800 0.193 0.000 1.188 259 D HN 0.071 nan 8.370 nan 0.000 0.430 260 L N 2.302 123.694 121.223 0.281 0.000 2.264 260 L HA 0.415 4.755 4.340 -0.001 0.000 0.289 260 L C -0.905 176.056 176.870 0.151 0.000 1.044 260 L CA -0.191 54.679 54.840 0.049 0.000 0.807 260 L CB 0.476 42.518 42.059 -0.029 0.000 1.192 260 L HN 0.300 nan 8.230 nan 0.000 0.425 261 I N 5.738 126.323 120.570 0.024 0.000 2.321 261 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 261 I C -0.828 175.295 176.117 0.009 0.000 0.998 261 I CA -0.307 61.074 61.300 0.136 0.000 1.227 261 I CB 0.762 38.868 38.000 0.176 0.000 1.368 261 I HN 0.427 nan 8.210 nan 0.000 0.466 262 F N 4.922 124.911 119.950 0.065 0.000 2.420 262 F HA 0.328 4.854 4.527 -0.001 0.000 0.342 262 F C 0.659 176.364 175.800 -0.158 0.000 1.113 262 F CA -0.551 57.371 58.000 -0.130 0.000 1.059 262 F CB 0.954 39.638 39.000 -0.528 0.000 1.128 262 F HN 0.417 nan 8.300 nan 0.000 0.475 263 N N 4.218 123.014 118.700 0.160 0.000 2.558 263 N HA 0.229 4.969 4.740 -0.001 0.000 0.242 263 N C -1.778 173.987 175.510 0.425 0.000 0.979 263 N CA -0.236 52.940 53.050 0.210 0.000 0.931 263 N CB 0.350 38.972 38.487 0.226 0.000 1.122 263 N HN 0.228 nan 8.380 nan 0.000 0.508 264 F N 2.368 122.601 119.950 0.471 0.000 2.361 264 F HA 0.273 4.799 4.527 -0.001 0.000 0.364 264 F C 1.299 177.335 175.800 0.394 0.000 1.120 264 F CA -1.226 57.013 58.000 0.399 0.000 1.102 264 F CB 0.375 39.557 39.000 0.304 0.000 1.183 264 F HN 0.457 nan 8.300 nan 0.000 0.476 265 N N 2.401 121.394 118.700 0.488 0.000 2.727 265 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 265 N C 1.008 176.689 175.510 0.284 0.000 1.048 265 N CA 1.349 54.617 53.050 0.362 0.000 0.714 265 N CB -0.886 37.822 38.487 0.370 0.000 0.959 265 N HN 1.125 nan 8.380 nan 0.000 0.544 266 G N -2.725 106.171 108.800 0.160 0.000 2.195 266 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.246 266 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.246 266 G C -0.225 174.523 174.900 -0.253 0.000 0.984 266 G CA 0.481 45.519 45.100 -0.104 0.000 0.633 266 G HN 0.501 nan 8.290 nan 0.000 0.525 267 Y N 0.716 121.053 120.300 0.062 0.000 2.468 267 Y HA 0.671 5.221 4.550 -0.001 0.000 0.342 267 Y C 0.318 176.009 175.900 -0.347 0.000 1.021 267 Y CA -1.510 56.502 58.100 -0.147 0.000 1.079 267 Y CB 1.097 39.435 38.460 -0.202 0.000 1.226 267 Y HN -0.008 nan 8.280 nan 0.000 0.460 268 N N 1.929 120.431 118.700 -0.331 0.000 2.518 268 N HA 0.391 5.130 4.740 -0.001 0.000 0.283 268 N C -1.587 173.483 175.510 -0.733 0.000 1.119 268 N CA -0.153 52.691 53.050 -0.343 0.000 0.983 268 N CB 0.493 38.896 38.487 -0.139 0.000 1.139 268 N HN 0.410 nan 8.380 nan 0.000 0.465 269 F N -0.442 119.549 119.950 0.068 0.000 2.617 269 F HA 0.271 4.797 4.527 -0.001 0.000 0.325 269 F C 0.530 176.511 175.800 0.302 0.000 1.179 269 F CA -0.898 57.130 58.000 0.046 0.000 0.965 269 F CB 1.579 40.461 39.000 -0.198 0.000 1.232 269 F HN 0.251 nan 8.300 nan 0.000 0.461 270 T N 2.098 116.957 114.554 0.508 0.000 2.932 270 T HA 0.943 5.293 4.350 -0.001 0.000 0.289 270 T C -0.506 174.433 174.700 0.398 0.000 1.039 270 T CA -0.634 61.734 62.100 0.445 0.000 1.024 270 T CB 2.014 71.051 68.868 0.283 0.000 1.090 270 T HN 0.660 nan 8.240 nan 0.000 0.496 271 I N -1.623 119.179 120.570 0.388 0.000 3.074 271 I HA 0.907 5.077 4.170 -0.001 0.000 0.310 271 I C -0.029 176.269 176.117 0.303 0.000 1.153 271 I CA -1.476 59.993 61.300 0.282 0.000 0.993 271 I CB 1.834 40.025 38.000 0.318 0.000 1.237 271 I HN 0.890 nan 8.210 nan 0.000 0.443 272 G N 1.199 110.103 108.800 0.173 0.000 2.552 272 G HA2 0.599 4.559 3.960 -0.001 0.000 0.324 272 G HA3 0.599 4.559 3.960 -0.001 0.000 0.324 272 G C -2.101 172.618 174.900 -0.301 0.000 1.217 272 G CA -1.583 43.564 45.100 0.078 0.000 0.989 272 G HN 0.527 nan 8.290 nan 0.000 0.490 273 P HA -0.129 nan 4.420 nan 0.000 0.221 273 P C 0.525 177.315 177.300 -0.850 0.000 1.145 273 P CA 1.170 63.549 63.100 -1.201 0.000 0.795 273 P CB 0.113 31.433 31.700 -0.634 0.000 0.775 274 Y N -0.156 119.946 120.300 -0.329 0.000 2.511 274 Y HA 0.005 4.555 4.550 -0.000 0.000 0.279 274 Y C 2.064 177.887 175.900 -0.128 0.000 1.157 274 Y CA 0.699 58.691 58.100 -0.181 0.000 1.300 274 Y CB -0.288 38.109 38.460 -0.105 0.000 1.052 274 Y HN -0.044 nan 8.280 nan 0.000 0.529 275 D N -1.212 119.163 120.400 -0.041 0.000 2.369 275 D HA -0.096 4.544 4.640 -0.001 0.000 0.231 275 D C 1.362 177.730 176.300 0.114 0.000 0.967 275 D CA 0.922 54.953 54.000 0.051 0.000 0.905 275 D CB -0.380 40.476 40.800 0.093 0.000 1.044 275 D HN 0.496 nan 8.370 nan 0.000 0.487 276 Y N 1.457 121.821 120.300 0.107 0.000 2.502 276 Y HA 0.288 4.838 4.550 -0.000 0.000 0.295 276 Y C 0.441 176.376 175.900 0.057 0.000 1.193 276 Y CA -0.344 57.821 58.100 0.109 0.000 1.295 276 Y CB -0.643 37.896 38.460 0.131 0.000 1.059 276 Y HN -0.229 nan 8.280 nan 0.000 0.514 277 T N -0.331 114.261 114.554 0.062 0.000 2.883 277 T HA 0.731 5.081 4.350 -0.001 0.000 0.301 277 T C -0.960 173.751 174.700 0.018 0.000 1.158 277 T CA -0.814 61.309 62.100 0.037 0.000 1.007 277 T CB 2.049 70.878 68.868 -0.064 0.000 1.186 277 T HN 0.475 nan 8.240 nan 0.000 0.499 278 L N -1.450 119.794 121.223 0.035 0.000 2.415 278 L HA 0.862 5.202 4.340 -0.001 0.000 0.256 278 L C -0.823 176.068 176.870 0.036 0.000 1.010 278 L CA -1.144 53.722 54.840 0.043 0.000 0.826 278 L CB 2.284 44.374 42.059 0.051 0.000 1.405 278 L HN 0.843 nan 8.230 nan 0.000 0.410 279 E N 0.850 121.076 120.200 0.043 0.000 2.195 279 E HA 0.690 5.040 4.350 -0.001 0.000 0.271 279 E C -1.750 174.867 176.600 0.029 0.000 0.923 279 E CA -0.830 55.593 56.400 0.038 0.000 0.790 279 E CB 2.612 32.344 29.700 0.052 0.000 1.155 279 E HN 0.549 nan 8.360 nan 0.000 0.402 280 V N 3.210 123.139 119.914 0.025 0.000 2.532 280 V HA 0.094 4.213 4.120 -0.001 0.000 0.294 280 V C -0.413 175.695 176.094 0.023 0.000 1.036 280 V CA -0.633 61.679 62.300 0.019 0.000 0.876 280 V CB 1.532 33.364 31.823 0.014 0.000 1.012 280 V HN 0.896 nan 8.190 nan 0.000 0.432 281 S N 3.871 119.586 115.700 0.025 0.000 3.550 281 S HA -0.191 4.279 4.470 -0.001 0.000 0.372 281 S C 1.425 176.040 174.600 0.026 0.000 0.966 281 S CA 1.500 59.716 58.200 0.027 0.000 1.229 281 S CB -1.149 62.069 63.200 0.030 0.000 0.917 281 S HN 2.312 nan 8.310 nan 0.000 0.496 282 G N -0.608 108.208 108.800 0.027 0.000 2.162 282 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 282 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 282 G C 0.018 174.933 174.900 0.024 0.000 0.976 282 G CA 0.572 45.688 45.100 0.026 0.000 0.655 282 G HN 1.412 nan 8.290 nan 0.000 0.533 283 S N -1.094 114.621 115.700 0.024 0.000 2.501 283 S HA 0.659 5.129 4.470 -0.001 0.000 0.301 283 S C 0.154 174.768 174.600 0.024 0.000 1.096 283 S CA -0.189 58.024 58.200 0.022 0.000 1.063 283 S CB 1.158 64.370 63.200 0.019 0.000 1.042 283 S HN 0.677 nan 8.310 nan 0.000 0.494 284 c N 5.122 123.735 118.600 0.022 0.000 2.351 284 c HA 0.810 5.380 4.570 -0.001 0.000 0.326 284 c C -0.587 173.524 174.090 0.034 0.000 1.272 284 c CA -0.720 55.622 56.329 0.021 0.000 1.650 284 c CB -0.483 42.028 42.510 0.001 0.000 2.257 284 c HN 0.814 nan 8.230 nan 0.000 0.505 285 I N 0.699 121.295 120.570 0.044 0.000 2.686 285 I HA 0.590 4.760 4.170 -0.001 0.000 0.295 285 I C -0.070 176.100 176.117 0.090 0.000 1.114 285 I CA -0.613 60.731 61.300 0.073 0.000 1.038 285 I CB 1.172 39.216 38.000 0.073 0.000 1.238 285 I HN 0.445 nan 8.210 nan 0.000 0.420 286 S N 2.762 118.534 115.700 0.121 0.000 2.560 286 S HA 0.494 4.963 4.470 -0.001 0.000 0.284 286 S C 1.283 175.948 174.600 0.109 0.000 1.327 286 S CA 0.242 58.516 58.200 0.123 0.000 1.055 286 S CB 0.665 63.916 63.200 0.085 0.000 0.868 286 S HN 1.049 nan 8.310 nan 0.000 0.506 287 A N 5.329 128.228 122.820 0.131 0.000 2.169 287 A HA 0.271 4.590 4.320 -0.001 0.000 0.212 287 A C 0.804 178.446 177.584 0.097 0.000 1.153 287 A CA 0.150 52.260 52.037 0.122 0.000 0.756 287 A CB -0.154 18.942 19.000 0.159 0.000 0.813 287 A HN 0.792 nan 8.150 nan 0.000 0.471 288 I N 2.062 122.670 120.570 0.063 0.000 2.347 288 I HA 0.146 4.316 4.170 -0.001 0.000 0.294 288 I C -0.339 175.723 176.117 -0.091 0.000 1.090 288 I CA 0.557 61.853 61.300 -0.006 0.000 1.314 288 I CB -0.252 37.702 38.000 -0.078 0.000 1.423 288 I HN -0.064 nan 8.210 nan 0.000 0.503 289 T N 8.431 122.962 114.554 -0.039 0.000 2.855 289 T HA 0.439 4.789 4.350 -0.001 0.000 0.281 289 T C -2.419 172.248 174.700 -0.055 0.000 1.007 289 T CA -1.300 60.772 62.100 -0.046 0.000 1.009 289 T CB 2.276 71.152 68.868 0.013 0.000 0.983 289 T HN 0.410 nan 8.240 nan 0.000 0.455 290 P HA 0.559 nan 4.420 nan 0.000 0.284 290 P C -1.053 176.195 177.300 -0.087 0.000 1.253 290 P CA -0.745 62.318 63.100 -0.061 0.000 0.800 290 P CB 0.984 32.661 31.700 -0.038 0.000 0.961 291 M N 2.338 121.849 119.600 -0.147 0.000 2.298 291 M HA 0.280 4.759 4.480 -0.001 0.000 0.255 291 M C -2.141 173.872 176.300 -0.478 0.000 1.021 291 M CA -0.055 55.050 55.300 -0.325 0.000 0.968 291 M CB 1.435 33.822 32.600 -0.355 0.000 2.037 291 M HN 0.098 nan 8.290 nan 0.000 0.478 292 D N 4.006 124.121 120.400 -0.475 0.000 2.163 292 D HA 0.520 5.160 4.640 -0.001 0.000 0.248 292 D C -1.294 174.688 176.300 -0.529 0.000 1.035 292 D CA 0.230 54.003 54.000 -0.379 0.000 0.872 292 D CB 1.323 42.019 40.800 -0.173 0.000 1.183 292 D HN 0.394 nan 8.370 nan 0.000 0.445 293 F N 2.155 122.091 119.950 -0.023 0.000 2.477 293 F HA 0.268 4.795 4.527 -0.001 0.000 0.335 293 F C -1.825 173.965 175.800 -0.017 0.000 1.130 293 F CA -2.298 55.692 58.000 -0.017 0.000 0.948 293 F CB 1.748 40.735 39.000 -0.021 0.000 1.154 293 F HN -0.044 nan 8.300 nan 0.000 0.439 294 P HA -0.005 nan 4.420 nan 0.000 0.267 294 P C -0.014 177.334 177.300 0.080 0.000 1.209 294 P CA 0.043 63.194 63.100 0.085 0.000 0.763 294 P CB 0.833 32.572 31.700 0.066 0.000 0.816 295 E N 4.657 124.885 120.200 0.047 0.000 2.485 295 E HA -0.091 4.259 4.350 -0.001 0.000 0.266 295 E C -1.024 175.593 176.600 0.027 0.000 1.137 295 E CA -0.433 55.985 56.400 0.030 0.000 1.010 295 E CB -0.063 29.644 29.700 0.013 0.000 0.986 295 E HN 0.478 nan 8.360 nan 0.000 0.460 296 P HA -0.025 nan 4.420 nan 0.000 0.242 296 P C 1.193 178.500 177.300 0.012 0.000 1.197 296 P CA 0.419 63.523 63.100 0.008 0.000 0.765 296 P CB 0.247 31.946 31.700 -0.001 0.000 0.936 297 V N 0.750 120.681 119.914 0.028 0.000 2.216 297 V HA -0.083 4.037 4.120 -0.001 0.000 0.242 297 V C 1.915 178.032 176.094 0.038 0.000 1.042 297 V CA 1.866 64.187 62.300 0.034 0.000 0.991 297 V CB -1.919 29.933 31.823 0.048 0.000 0.633 297 V HN 0.199 nan 8.190 nan 0.000 0.449 298 G N 1.391 110.247 108.800 0.093 0.000 2.690 298 G HA2 0.268 4.227 3.960 -0.001 0.000 0.239 298 G HA3 0.268 4.227 3.960 -0.001 0.000 0.239 298 G C -2.754 172.125 174.900 -0.036 0.000 1.233 298 G CA -0.495 44.653 45.100 0.081 0.000 0.847 298 G HN 0.389 nan 8.290 nan 0.000 0.588 299 P HA 0.221 nan 4.420 nan 0.000 0.280 299 P C -0.582 176.635 177.300 -0.137 0.000 1.300 299 P CA -0.228 62.714 63.100 -0.263 0.000 0.785 299 P CB 0.874 32.055 31.700 -0.866 0.000 0.874 300 L N 3.316 124.584 121.223 0.076 0.000 2.372 300 L HA 0.711 5.051 4.340 -0.001 0.000 0.274 300 L C -0.422 176.570 176.870 0.203 0.000 0.988 300 L CA -0.751 54.147 54.840 0.098 0.000 0.833 300 L CB 1.743 43.775 42.059 -0.045 0.000 1.236 300 L HN 0.307 nan 8.230 nan 0.000 0.410 301 A N 5.944 128.894 122.820 0.216 0.000 2.286 301 A HA 0.713 5.033 4.320 -0.001 0.000 0.286 301 A C -0.410 177.184 177.584 0.017 0.000 1.097 301 A CA -0.485 51.672 52.037 0.200 0.000 0.821 301 A CB 0.754 19.936 19.000 0.303 0.000 1.076 301 A HN 0.714 nan 8.150 nan 0.000 0.490 302 I N 2.067 122.650 120.570 0.021 0.000 2.466 302 I HA 0.202 4.372 4.170 -0.001 0.000 0.279 302 I C -0.904 175.162 176.117 -0.085 0.000 1.033 302 I CA -0.560 60.696 61.300 -0.074 0.000 1.123 302 I CB 1.729 39.708 38.000 -0.036 0.000 1.237 302 I HN 0.255 nan 8.210 nan 0.000 0.460 303 V N 6.104 125.904 119.914 -0.191 0.000 2.322 303 V HA 0.377 4.496 4.120 -0.001 0.000 0.258 303 V C 0.977 176.972 176.094 -0.166 0.000 1.074 303 V CA -0.193 61.954 62.300 -0.255 0.000 0.909 303 V CB 0.270 31.769 31.823 -0.539 0.000 1.090 303 V HN 0.880 nan 8.190 nan 0.000 0.486 304 G N 2.567 111.329 108.800 -0.063 0.000 2.773 304 G HA2 0.223 4.183 3.960 -0.001 0.000 0.186 304 G HA3 0.223 4.183 3.960 -0.001 0.000 0.186 304 G C 0.497 175.402 174.900 0.009 0.000 1.411 304 G CA -0.123 44.959 45.100 -0.031 0.000 1.054 304 G HN 0.505 nan 8.290 nan 0.000 0.579 305 D N 0.384 120.784 120.400 0.000 0.000 2.123 305 D HA -0.135 4.505 4.640 -0.001 0.000 0.196 305 D C 2.632 178.953 176.300 0.036 0.000 0.992 305 D CA 1.513 55.496 54.000 -0.028 0.000 0.833 305 D CB -0.664 40.160 40.800 0.040 0.000 0.954 305 D HN 0.329 nan 8.370 nan 0.000 0.455 306 A N -0.253 122.625 122.820 0.097 0.000 2.139 306 A HA -0.185 4.135 4.320 -0.001 0.000 0.221 306 A C 1.878 179.544 177.584 0.137 0.000 1.159 306 A CA 1.144 53.255 52.037 0.122 0.000 0.662 306 A CB -0.654 18.441 19.000 0.158 0.000 0.796 306 A HN 0.318 nan 8.150 nan 0.000 0.463 307 F N -0.910 119.017 119.950 -0.038 0.000 2.480 307 F HA 0.251 4.778 4.527 -0.000 0.000 0.280 307 F C 1.569 177.346 175.800 -0.039 0.000 1.002 307 F CA 0.413 58.378 58.000 -0.059 0.000 1.325 307 F CB -0.123 38.746 39.000 -0.218 0.000 1.134 307 F HN 0.033 nan 8.300 nan 0.000 0.646 308 L N 0.648 121.958 121.223 0.145 0.000 2.349 308 L HA -0.171 4.169 4.340 -0.001 0.000 0.220 308 L C 2.443 179.211 176.870 -0.171 0.000 1.130 308 L CA 0.985 55.824 54.840 -0.000 0.000 0.791 308 L CB -0.617 41.409 42.059 -0.055 0.000 0.918 308 L HN 0.180 nan 8.230 nan 0.000 0.444 309 R N 0.106 120.492 120.500 -0.191 0.000 2.115 309 R HA -0.098 4.242 4.340 -0.001 0.000 0.230 309 R C 1.799 177.952 176.300 -0.246 0.000 1.111 309 R CA 0.919 56.887 56.100 -0.220 0.000 0.976 309 R CB 0.175 30.402 30.300 -0.122 0.000 0.870 309 R HN 0.164 nan 8.270 nan 0.000 0.445 310 K N -0.619 119.572 120.400 -0.348 0.000 2.404 310 K HA 0.048 4.368 4.320 -0.001 0.000 0.194 310 K C -0.665 175.424 176.600 -0.851 0.000 1.023 310 K CA 0.396 56.351 56.287 -0.553 0.000 1.094 310 K CB 0.668 32.775 32.500 -0.655 0.000 0.841 310 K HN 0.091 nan 8.250 nan 0.000 0.523 311 Y N -0.402 119.739 120.300 -0.265 0.000 2.361 311 Y HA 0.146 4.696 4.550 -0.000 0.000 0.328 311 Y C -0.519 175.335 175.900 -0.077 0.000 1.044 311 Y CA -1.768 56.224 58.100 -0.181 0.000 1.085 311 Y CB 0.820 39.073 38.460 -0.346 0.000 1.194 311 Y HN -0.057 nan 8.280 nan 0.000 0.438 312 Y N 3.622 123.950 120.300 0.046 0.000 2.526 312 Y HA 0.393 4.943 4.550 -0.000 0.000 0.330 312 Y C 0.162 175.976 175.900 -0.145 0.000 1.156 312 Y CA -0.115 57.996 58.100 0.018 0.000 1.419 312 Y CB 0.584 39.088 38.460 0.073 0.000 1.250 312 Y HN 0.567 nan 8.280 nan 0.000 0.540 313 S N 6.067 121.418 115.700 -0.582 0.000 2.532 313 S HA 0.769 5.239 4.470 -0.001 0.000 0.301 313 S C -0.993 173.089 174.600 -0.863 0.000 1.083 313 S CA -0.952 56.844 58.200 -0.673 0.000 1.025 313 S CB 1.875 64.736 63.200 -0.565 0.000 1.056 313 S HN 0.593 nan 8.310 nan 0.000 0.494 314 I N 2.082 122.072 120.570 -0.967 0.000 2.439 314 I HA 0.302 4.472 4.170 -0.001 0.000 0.285 314 I C -1.578 173.886 176.117 -1.087 0.000 1.021 314 I CA -0.687 60.127 61.300 -0.810 0.000 1.091 314 I CB 1.286 38.979 38.000 -0.512 0.000 1.242 314 I HN 0.650 nan 8.210 nan 0.000 0.439 315 Y N 4.083 123.764 120.300 -1.031 0.000 2.595 315 Y HA 0.269 4.819 4.550 -0.001 0.000 0.336 315 Y C 0.204 175.410 175.900 -1.157 0.000 0.996 315 Y CA -0.821 56.297 58.100 -1.636 0.000 1.260 315 Y CB 0.402 37.119 38.460 -2.906 0.000 1.108 315 Y HN 0.427 nan 8.280 nan 0.000 0.509 316 D N 4.150 124.375 120.400 -0.291 0.000 2.428 316 D HA 0.084 4.723 4.640 -0.001 0.000 0.221 316 D C 0.505 177.011 176.300 0.342 0.000 1.123 316 D CA 0.093 54.134 54.000 0.069 0.000 0.869 316 D CB 1.158 42.050 40.800 0.153 0.000 1.032 316 D HN 0.662 nan 8.370 nan 0.000 0.506 317 L N 3.478 124.928 121.223 0.379 0.000 2.179 317 L HA 0.141 4.480 4.340 -0.001 0.000 0.208 317 L C 2.235 179.211 176.870 0.177 0.000 1.096 317 L CA 1.083 56.115 54.840 0.320 0.000 0.779 317 L CB 0.059 42.275 42.059 0.262 0.000 0.922 317 L HN 0.522 nan 8.230 nan 0.000 0.443 318 G N -0.759 108.132 108.800 0.151 0.000 2.498 318 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 318 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 318 G C 1.232 176.172 174.900 0.067 0.000 1.119 318 G CA 0.741 45.891 45.100 0.085 0.000 0.766 318 G HN 0.408 nan 8.290 nan 0.000 0.552 319 N N 0.196 118.947 118.700 0.085 0.000 2.166 319 N HA 0.006 4.745 4.740 -0.001 0.000 0.213 319 N C -0.072 175.508 175.510 0.116 0.000 1.222 319 N CA -0.152 52.928 53.050 0.049 0.000 0.900 319 N CB 0.372 38.830 38.487 -0.050 0.000 1.055 319 N HN 0.092 nan 8.380 nan 0.000 0.515 320 N N 1.088 119.914 118.700 0.210 0.000 2.696 320 N HA -0.176 4.564 4.740 -0.001 0.000 0.256 320 N C -0.806 174.868 175.510 0.272 0.000 1.031 320 N CA 0.882 54.096 53.050 0.272 0.000 0.730 320 N CB -1.029 37.563 38.487 0.175 0.000 0.894 320 N HN 0.341 nan 8.380 nan 0.000 0.544 321 A N -0.919 122.120 122.820 0.366 0.000 2.574 321 A HA 0.678 4.998 4.320 -0.001 0.000 0.297 321 A C -0.492 177.303 177.584 0.351 0.000 1.062 321 A CA -0.546 51.700 52.037 0.348 0.000 0.686 321 A CB 1.927 21.123 19.000 0.328 0.000 1.285 321 A HN 0.027 nan 8.150 nan 0.000 0.403 322 V N 1.125 121.139 119.914 0.166 0.000 2.472 322 V HA 0.696 4.816 4.120 -0.001 0.000 0.290 322 V C 0.836 176.673 176.094 -0.428 0.000 1.037 322 V CA 0.285 62.453 62.300 -0.222 0.000 0.908 322 V CB 1.747 33.374 31.823 -0.328 0.000 0.985 322 V HN 1.282 nan 8.190 nan 0.000 0.454 323 G N 4.788 113.094 108.800 -0.823 0.000 2.416 323 G HA2 0.725 4.685 3.960 -0.001 0.000 0.329 323 G HA3 0.725 4.685 3.960 -0.001 0.000 0.329 323 G C -1.243 173.112 174.900 -0.908 0.000 1.173 323 G CA -0.513 43.788 45.100 -1.332 0.000 0.929 323 G HN 0.568 nan 8.290 nan 0.000 0.475 324 L N 0.896 121.660 121.223 -0.765 0.000 2.401 324 L HA 0.830 5.169 4.340 -0.001 0.000 0.266 324 L C -0.096 176.602 176.870 -0.287 0.000 0.991 324 L CA -0.987 53.535 54.840 -0.530 0.000 0.818 324 L CB 2.360 43.980 42.059 -0.731 0.000 1.321 324 L HN 0.724 nan 8.230 nan 0.000 0.413 325 A N 2.221 125.000 122.820 -0.067 0.000 2.566 325 A HA 0.443 4.763 4.320 -0.001 0.000 0.297 325 A C -1.175 176.620 177.584 0.352 0.000 1.059 325 A CA -0.803 51.310 52.037 0.126 0.000 0.691 325 A CB 1.567 20.519 19.000 -0.080 0.000 1.282 325 A HN 0.562 nan 8.150 nan 0.000 0.401 326 K N 1.477 122.104 120.400 0.379 0.000 2.440 326 K HA 0.149 4.468 4.320 -0.001 0.000 0.275 326 K C 0.711 177.406 176.600 0.160 0.000 1.082 326 K CA 0.667 57.060 56.287 0.176 0.000 1.135 326 K CB 0.259 32.839 32.500 0.132 0.000 0.864 326 K HN 0.869 nan 8.250 nan 0.000 0.479 327 A N 4.440 127.296 122.820 0.059 0.000 2.462 327 A HA 0.083 4.403 4.320 -0.001 0.000 0.243 327 A C 0.560 178.226 177.584 0.138 0.000 1.076 327 A CA -0.514 51.644 52.037 0.201 0.000 0.773 327 A CB 0.176 19.295 19.000 0.198 0.000 1.010 327 A HN 0.665 nan 8.150 nan 0.000 0.493 328 I N 0.000 120.646 120.570 0.127 0.000 2.984 328 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 328 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 328 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 328 I HN 0.000 nan 8.210 nan 0.000 0.494