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 1nwt_1_D DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.888 175.900 -0.020 0.000 1.272 22 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 22 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 23 K N 1.893 122.360 120.400 0.112 0.000 2.174 23 K HA 0.581 4.901 4.320 0.001 0.000 0.275 23 K C -1.208 175.373 176.600 -0.031 0.000 1.015 23 K CA -0.803 55.466 56.287 -0.030 0.000 0.933 23 K CB 1.298 33.608 32.500 -0.317 0.000 1.025 23 K HN 0.424 nan 8.250 nan 0.000 0.463 24 L N 3.961 125.182 121.223 -0.003 0.000 2.457 24 L HA 0.215 4.556 4.340 0.001 0.000 0.252 24 L C -1.264 175.599 176.870 -0.012 0.000 1.132 24 L CA -0.592 54.250 54.840 0.002 0.000 0.938 24 L CB 1.214 43.296 42.059 0.039 0.000 1.246 24 L HN 0.274 nan 8.230 nan 0.000 0.476 25 V N 3.222 123.080 119.914 -0.093 0.000 2.439 25 V HA 0.240 4.361 4.120 0.001 0.000 0.271 25 V C 0.137 176.229 176.094 -0.002 0.000 1.040 25 V CA -0.112 62.134 62.300 -0.090 0.000 1.002 25 V CB 0.508 32.221 31.823 -0.182 0.000 1.000 25 V HN 0.793 nan 8.190 nan 0.000 0.477 26 c N 5.441 124.025 118.600 -0.027 0.000 2.408 26 c HA 0.611 5.182 4.570 0.001 0.000 0.321 26 c C -0.252 173.793 174.090 -0.075 0.000 1.245 26 c CA -1.217 55.113 56.329 0.002 0.000 1.523 26 c CB 0.607 43.108 42.510 -0.014 0.000 2.178 26 c HN 0.749 nan 8.230 nan 0.000 0.488 27 Y N 1.097 121.386 120.300 -0.018 0.000 2.320 27 Y HA 0.497 5.047 4.550 0.001 0.000 0.324 27 Y C -0.093 175.603 175.900 -0.340 0.000 1.190 27 Y CA 0.026 58.024 58.100 -0.170 0.000 1.215 27 Y CB 0.806 39.104 38.460 -0.269 0.000 1.221 27 Y HN 0.705 nan 8.280 nan 0.000 0.486 28 Y N 2.113 122.202 120.300 -0.352 0.000 2.406 28 Y HA 0.455 5.005 4.550 0.001 0.000 0.340 28 Y C -0.596 174.806 175.900 -0.831 0.000 0.975 28 Y CA -1.216 56.568 58.100 -0.526 0.000 1.056 28 Y CB 1.390 39.637 38.460 -0.356 0.000 1.210 28 Y HN 0.634 nan 8.280 nan 0.000 0.448 29 T N 1.226 114.657 114.554 -1.872 0.000 2.795 29 T HA 0.280 4.630 4.350 0.001 0.000 0.282 29 T C 0.938 174.390 174.700 -2.081 0.000 0.980 29 T CA -0.079 60.748 62.100 -2.122 0.000 1.012 29 T CB 1.311 68.533 68.868 -2.744 0.000 0.936 29 T HN 0.768 nan 8.240 nan 0.000 0.457 30 S N 1.694 116.541 115.700 -1.421 0.000 2.474 30 S HA -0.096 4.374 4.470 0.001 0.000 0.235 30 S C 1.380 175.693 174.600 -0.479 0.000 0.997 30 S CA 0.454 58.205 58.200 -0.748 0.000 0.949 30 S CB -0.890 62.171 63.200 -0.231 0.000 0.766 30 S HN 1.011 nan 8.310 nan 0.000 0.517 31 W N 2.150 123.224 121.300 -0.377 0.000 3.290 31 W HA 0.413 5.073 4.660 0.000 0.000 0.287 31 W C 1.708 178.092 176.519 -0.225 0.000 1.288 31 W CA 0.029 57.281 57.345 -0.155 0.000 1.725 31 W CB -0.732 28.753 29.460 0.042 0.000 1.103 31 W HN 0.275 nan 8.180 nan 0.000 0.670 32 S N 0.982 116.281 115.700 -0.668 0.000 2.481 32 S HA -0.265 4.206 4.470 0.001 0.000 0.231 32 S C 1.786 176.159 174.600 -0.379 0.000 0.996 32 S CA 1.090 59.014 58.200 -0.459 0.000 0.942 32 S CB -0.804 62.003 63.200 -0.655 0.000 0.768 32 S HN 0.680 nan 8.310 nan 0.000 0.520 33 Q N 0.146 119.564 119.800 -0.637 0.000 2.226 33 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 33 Q C 0.978 176.750 176.000 -0.381 0.000 0.975 33 Q CA 1.280 56.567 55.803 -0.859 0.000 0.866 33 Q CB -0.829 27.062 28.738 -1.412 0.000 0.915 33 Q HN 0.681 nan 8.270 nan 0.000 0.440 34 Y N 1.011 121.322 120.300 0.018 0.000 2.529 34 Y HA 0.247 4.797 4.550 0.001 0.000 0.290 34 Y C 0.297 176.298 175.900 0.168 0.000 1.177 34 Y CA -0.350 57.836 58.100 0.143 0.000 1.305 34 Y CB 0.030 38.600 38.460 0.183 0.000 1.047 34 Y HN -0.020 nan 8.280 nan 0.000 0.522 35 R N 1.409 122.069 120.500 0.266 0.000 2.438 35 R HA 0.100 4.440 4.340 0.001 0.000 0.287 35 R C 0.304 176.803 176.300 0.331 0.000 1.077 35 R CA -0.347 55.936 56.100 0.305 0.000 1.034 35 R CB 0.518 31.001 30.300 0.305 0.000 0.993 35 R HN 0.304 nan 8.270 nan 0.000 0.459 36 E N 1.134 121.544 120.200 0.349 0.000 2.508 36 E HA -0.129 4.221 4.350 0.001 0.000 0.266 36 E C 1.136 177.989 176.600 0.421 0.000 1.010 36 E CA 0.866 57.463 56.400 0.329 0.000 0.955 36 E CB 0.387 30.230 29.700 0.237 0.000 0.946 36 E HN 0.784 nan 8.360 nan 0.000 0.454 37 G N 3.876 112.865 108.800 0.316 0.000 2.685 37 G HA2 -0.422 3.538 3.960 0.001 0.000 0.357 37 G HA3 -0.422 3.538 3.960 0.001 0.000 0.357 37 G C 0.576 175.622 174.900 0.243 0.000 1.272 37 G CA 0.762 46.034 45.100 0.286 0.000 0.972 37 G HN 0.765 nan 8.290 nan 0.000 0.550 38 D N 1.533 122.042 120.400 0.182 0.000 2.378 38 D HA 0.022 4.662 4.640 0.001 0.000 0.222 38 D C 2.305 178.498 176.300 -0.178 0.000 0.980 38 D CA 1.308 55.295 54.000 -0.021 0.000 0.907 38 D CB -0.734 40.007 40.800 -0.098 0.000 0.899 38 D HN 0.542 nan 8.370 nan 0.000 0.527 39 G N 0.368 109.103 108.800 -0.108 0.000 2.464 39 G HA2 -0.145 3.816 3.960 0.001 0.000 0.217 39 G HA3 -0.145 3.816 3.960 0.001 0.000 0.217 39 G C 0.870 175.915 174.900 0.242 0.000 1.138 39 G CA 0.005 45.075 45.100 -0.051 0.000 0.793 39 G HN 0.248 nan 8.290 nan 0.000 0.539 40 S N -0.408 115.441 115.700 0.249 0.000 2.525 40 S HA 0.245 4.715 4.470 0.001 0.000 0.285 40 S C -0.242 174.463 174.600 0.175 0.000 1.283 40 S CA -0.396 57.919 58.200 0.192 0.000 1.072 40 S CB 0.028 63.389 63.200 0.267 0.000 0.867 40 S HN 0.364 nan 8.310 nan 0.000 0.492 41 C N 7.397 126.613 119.300 -0.140 0.000 2.397 41 C HA 0.756 5.216 4.460 0.001 0.000 0.325 41 C C -1.094 173.749 174.990 -0.246 0.000 1.201 41 C CA -0.875 57.943 59.018 -0.332 0.000 1.377 41 C CB -0.710 26.443 27.740 -0.979 0.000 2.038 41 C HN 0.852 nan 8.230 nan 0.000 0.457 42 F N 5.466 125.369 119.950 -0.078 0.000 2.507 42 F HA 0.492 5.019 4.527 0.000 0.000 0.327 42 F C -1.377 174.274 175.800 -0.249 0.000 1.068 42 F CA -1.931 56.027 58.000 -0.070 0.000 0.965 42 F CB 1.371 40.344 39.000 -0.046 0.000 1.192 42 F HN 0.373 nan 8.300 nan 0.000 0.476 43 P HA -0.214 nan 4.420 nan 0.000 0.217 43 P C 0.937 178.114 177.300 -0.205 0.000 1.148 43 P CA 1.702 64.520 63.100 -0.470 0.000 0.834 43 P CB 0.022 31.532 31.700 -0.317 0.000 0.783 44 D N -0.852 119.510 120.400 -0.062 0.000 2.371 44 D HA -0.047 4.593 4.640 0.001 0.000 0.221 44 D C 1.320 177.626 176.300 0.010 0.000 0.986 44 D CA 0.715 54.693 54.000 -0.037 0.000 0.899 44 D CB -0.576 40.209 40.800 -0.025 0.000 0.902 44 D HN 0.140 nan 8.370 nan 0.000 0.530 45 A N 0.228 123.074 122.820 0.043 0.000 2.275 45 A HA 0.259 4.580 4.320 0.001 0.000 0.212 45 A C 1.102 178.819 177.584 0.222 0.000 1.201 45 A CA -0.340 51.783 52.037 0.144 0.000 0.843 45 A CB -0.155 18.962 19.000 0.194 0.000 0.873 45 A HN 0.207 nan 8.150 nan 0.000 0.492 46 L N 0.835 122.099 121.223 0.067 0.000 2.326 46 L HA 0.221 4.562 4.340 0.001 0.000 0.278 46 L C -0.216 176.603 176.870 -0.085 0.000 1.092 46 L CA -0.760 54.076 54.840 -0.006 0.000 0.810 46 L CB 0.861 42.810 42.059 -0.184 0.000 1.153 46 L HN 0.144 nan 8.230 nan 0.000 0.439 47 D N 2.916 123.193 120.400 -0.204 0.000 2.346 47 D HA 0.004 4.644 4.640 0.001 0.000 0.260 47 D C 1.292 177.468 176.300 -0.207 0.000 1.252 47 D CA -0.249 53.669 54.000 -0.138 0.000 0.895 47 D CB 0.928 41.646 40.800 -0.136 0.000 1.097 47 D HN 0.514 nan 8.370 nan 0.000 0.489 48 R N 2.797 123.150 120.500 -0.244 0.000 2.241 48 R HA -0.097 4.244 4.340 0.001 0.000 0.224 48 R C 0.859 176.869 176.300 -0.483 0.000 1.101 48 R CA 1.113 56.967 56.100 -0.411 0.000 0.995 48 R CB -0.289 29.670 30.300 -0.569 0.000 0.870 48 R HN 0.281 nan 8.270 nan 0.000 0.463 49 F N -0.140 119.763 119.950 -0.079 0.000 2.721 49 F HA 0.206 4.733 4.527 0.001 0.000 0.301 49 F C 1.583 177.341 175.800 -0.068 0.000 1.096 49 F CA -0.618 57.345 58.000 -0.061 0.000 1.308 49 F CB 0.105 39.083 39.000 -0.038 0.000 1.086 49 F HN -0.048 nan 8.300 nan 0.000 0.587 50 L N -0.274 120.961 121.223 0.020 0.000 1.994 50 L HA -0.081 4.259 4.340 0.001 0.000 0.208 50 L C 0.922 177.774 176.870 -0.031 0.000 1.071 50 L CA 1.428 56.242 54.840 -0.044 0.000 0.745 50 L CB -0.323 41.601 42.059 -0.225 0.000 0.892 50 L HN 0.083 nan 8.230 nan 0.000 0.431 51 c N -1.993 116.570 118.600 -0.062 0.000 2.423 51 c HA 0.511 5.081 4.570 0.001 0.000 0.378 51 c C 1.953 176.044 174.090 0.002 0.000 1.244 51 c CA 0.025 56.341 56.329 -0.022 0.000 1.978 51 c CB 1.239 43.725 42.510 -0.041 0.000 2.252 51 c HN 0.595 nan 8.230 nan 0.000 0.526 52 T N -2.356 112.234 114.554 0.061 0.000 3.039 52 T HA 0.126 4.476 4.350 0.001 0.000 0.250 52 T C 0.052 174.732 174.700 -0.033 0.000 1.052 52 T CA 0.879 63.020 62.100 0.068 0.000 1.125 52 T CB -0.198 68.798 68.868 0.212 0.000 0.908 52 T HN 0.770 nan 8.240 nan 0.000 0.473 53 H N -0.149 118.883 119.070 -0.063 0.000 2.782 53 H HA 0.634 5.191 4.556 0.001 0.000 0.347 53 H C -1.169 174.123 175.328 -0.059 0.000 1.038 53 H CA -1.027 54.994 56.048 -0.044 0.000 1.255 53 H CB 1.366 31.099 29.762 -0.047 0.000 1.623 53 H HN 0.202 nan 8.280 nan 0.000 0.525 54 I N 4.537 125.139 120.570 0.054 0.000 2.382 54 I HA 0.320 4.491 4.170 0.001 0.000 0.286 54 I C -0.367 175.781 176.117 0.052 0.000 1.002 54 I CA -0.435 60.870 61.300 0.009 0.000 1.135 54 I CB 1.190 39.175 38.000 -0.026 0.000 1.288 54 I HN 0.412 nan 8.210 nan 0.000 0.448 55 I N 6.202 126.741 120.570 -0.053 0.000 2.336 55 I HA 0.223 4.394 4.170 0.001 0.000 0.292 55 I C -0.648 175.519 176.117 0.084 0.000 0.991 55 I CA -0.770 60.509 61.300 -0.035 0.000 1.227 55 I CB 1.293 39.082 38.000 -0.353 0.000 1.366 55 I HN 0.455 nan 8.210 nan 0.000 0.466 56 Y N 5.328 125.671 120.300 0.071 0.000 2.336 56 Y HA 0.284 4.834 4.550 0.001 0.000 0.335 56 Y C -0.046 175.840 175.900 -0.023 0.000 1.046 56 Y CA 0.193 58.352 58.100 0.098 0.000 1.198 56 Y CB 0.998 39.590 38.460 0.221 0.000 1.182 56 Y HN 0.501 nan 8.280 nan 0.000 0.502 57 S N 6.384 121.783 115.700 -0.501 0.000 2.561 57 S HA 0.634 5.104 4.470 0.001 0.000 0.303 57 S C -1.400 172.856 174.600 -0.572 0.000 1.110 57 S CA -0.542 57.200 58.200 -0.764 0.000 1.034 57 S CB 0.730 63.051 63.200 -1.464 0.000 1.010 57 S HN 0.516 nan 8.310 nan 0.000 0.482 58 F N 0.889 120.864 119.950 0.042 0.000 2.640 58 F HA 0.786 5.313 4.527 0.000 0.000 0.324 58 F C 0.344 176.294 175.800 0.250 0.000 1.077 58 F CA -0.978 57.099 58.000 0.128 0.000 0.965 58 F CB 1.294 40.301 39.000 0.012 0.000 1.351 58 F HN 0.621 nan 8.300 nan 0.000 0.487 59 A N 1.319 124.439 122.820 0.499 0.000 2.295 59 A HA 0.620 4.940 4.320 0.001 0.000 0.318 59 A C -0.642 177.246 177.584 0.507 0.000 1.134 59 A CA -0.426 51.885 52.037 0.457 0.000 0.827 59 A CB 0.840 19.986 19.000 0.244 0.000 1.136 59 A HN 0.724 nan 8.150 nan 0.000 0.493 60 N N -0.490 118.533 118.700 0.537 0.000 2.604 60 N HA 0.653 5.393 4.740 0.001 0.000 0.297 60 N C -1.098 174.553 175.510 0.234 0.000 1.266 60 N CA -0.529 52.840 53.050 0.532 0.000 0.961 60 N CB 0.783 39.469 38.487 0.331 0.000 1.166 60 N HN 0.474 nan 8.380 nan 0.000 0.601 61 I N 0.660 121.348 120.570 0.197 0.000 2.503 61 I HA 0.216 4.386 4.170 0.001 0.000 0.282 61 I C -0.911 175.214 176.117 0.013 0.000 1.059 61 I CA -0.409 60.931 61.300 0.066 0.000 1.081 61 I CB 1.555 39.507 38.000 -0.080 0.000 1.210 61 I HN 0.232 nan 8.210 nan 0.000 0.450 62 S N 4.904 120.625 115.700 0.036 0.000 2.473 62 S HA 0.404 4.874 4.470 0.001 0.000 0.307 62 S C 0.330 174.967 174.600 0.062 0.000 1.094 62 S CA -0.504 57.700 58.200 0.007 0.000 1.070 62 S CB 1.155 64.349 63.200 -0.010 0.000 1.019 62 S HN 0.733 nan 8.310 nan 0.000 0.480 63 N N 2.729 121.451 118.700 0.036 0.000 2.735 63 N HA -0.156 4.584 4.740 0.001 0.000 0.248 63 N C -0.782 174.859 175.510 0.219 0.000 1.083 63 N CA 1.103 54.205 53.050 0.087 0.000 0.703 63 N CB -1.088 37.428 38.487 0.048 0.000 1.005 63 N HN 0.836 nan 8.380 nan 0.000 0.550 64 D N -2.487 117.982 120.400 0.115 0.000 3.012 64 D HA -0.200 4.441 4.640 0.001 0.000 0.222 64 D C -0.215 176.182 176.300 0.160 0.000 1.167 64 D CA 1.352 55.406 54.000 0.089 0.000 0.854 64 D CB -1.487 39.349 40.800 0.060 0.000 1.107 64 D HN 0.664 nan 8.370 nan 0.000 0.421 65 H N -0.457 118.682 119.070 0.115 0.000 2.524 65 H HA 0.575 5.131 4.556 0.001 0.000 0.353 65 H C 0.333 175.721 175.328 0.100 0.000 1.136 65 H CA -0.756 55.369 56.048 0.127 0.000 1.193 65 H CB 1.539 31.344 29.762 0.073 0.000 1.558 65 H HN 0.085 nan 8.280 nan 0.000 0.515 66 I N 1.972 122.615 120.570 0.122 0.000 2.588 66 I HA 0.108 4.278 4.170 0.001 0.000 0.283 66 I C -0.470 175.422 176.117 -0.375 0.000 1.119 66 I CA 0.666 61.912 61.300 -0.090 0.000 1.419 66 I CB 0.235 38.059 38.000 -0.293 0.000 1.394 66 I HN 0.712 nan 8.210 nan 0.000 0.562 67 D N 3.810 124.036 120.400 -0.290 0.000 2.615 67 D HA 0.319 4.959 4.640 0.001 0.000 0.267 67 D C -0.849 175.527 176.300 0.127 0.000 1.236 67 D CA -0.214 53.710 54.000 -0.127 0.000 0.839 67 D CB 1.715 42.556 40.800 0.067 0.000 1.380 67 D HN 0.617 nan 8.370 nan 0.000 0.433 68 T N -1.243 113.517 114.554 0.344 0.000 2.795 68 T HA 0.056 4.406 4.350 0.001 0.000 0.314 68 T C 0.353 175.275 174.700 0.369 0.000 1.069 68 T CA -0.290 62.042 62.100 0.387 0.000 1.071 68 T CB 0.867 69.878 68.868 0.239 0.000 0.988 68 T HN 0.543 nan 8.240 nan 0.000 0.543 69 W N 0.367 121.809 121.300 0.237 0.000 3.517 69 W HA 0.342 5.002 4.660 0.000 0.000 0.234 69 W C 0.350 177.010 176.519 0.234 0.000 0.972 69 W CA 0.074 57.566 57.345 0.245 0.000 2.002 69 W CB -0.046 29.607 29.460 0.321 0.000 1.018 69 W HN 0.647 nan 8.180 nan 0.000 0.712 70 E N 1.459 122.029 120.200 0.617 0.000 2.349 70 E HA 0.032 4.382 4.350 0.001 0.000 0.265 70 E C 1.401 178.149 176.600 0.247 0.000 1.064 70 E CA -0.132 56.545 56.400 0.462 0.000 0.886 70 E CB 0.160 30.058 29.700 0.329 0.000 1.036 70 E HN 0.214 nan 8.360 nan 0.000 0.413 71 W N 3.894 125.340 121.300 0.243 0.000 2.374 71 W HA -0.145 4.515 4.660 0.001 0.000 0.288 71 W C 0.486 177.083 176.519 0.130 0.000 1.218 71 W CA 1.260 58.701 57.345 0.161 0.000 1.245 71 W CB -0.553 28.999 29.460 0.153 0.000 1.126 71 W HN 0.493 nan 8.180 nan 0.000 0.545 72 N N 0.642 118.771 118.700 -0.952 0.000 2.273 72 N HA -0.049 4.692 4.740 0.001 0.000 0.231 72 N C 0.546 175.765 175.510 -0.485 0.000 1.134 72 N CA 0.137 52.648 53.050 -0.899 0.000 0.856 72 N CB -0.672 36.824 38.487 -1.651 0.000 1.068 72 N HN -0.094 nan 8.380 nan 0.000 0.510 73 D N 1.086 121.266 120.400 -0.367 0.000 2.116 73 D HA -0.126 4.514 4.640 0.001 0.000 0.193 73 D C 1.849 177.601 176.300 -0.914 0.000 0.998 73 D CA 1.059 54.745 54.000 -0.523 0.000 0.836 73 D CB 0.039 40.542 40.800 -0.494 0.000 0.951 73 D HN 0.084 nan 8.370 nan 0.000 0.449 74 V N 0.900 120.397 119.914 -0.696 0.000 2.324 74 V HA -0.284 3.837 4.120 0.001 0.000 0.250 74 V C 2.500 178.450 176.094 -0.240 0.000 1.060 74 V CA 2.106 64.127 62.300 -0.466 0.000 1.042 74 V CB -0.882 30.854 31.823 -0.146 0.000 0.650 74 V HN 0.240 nan 8.190 nan 0.000 0.450 75 T N 0.244 114.671 114.554 -0.212 0.000 2.737 75 T HA -0.044 4.306 4.350 0.001 0.000 0.265 75 T C 1.855 176.503 174.700 -0.087 0.000 1.038 75 T CA 1.363 63.392 62.100 -0.119 0.000 1.144 75 T CB -0.242 68.556 68.868 -0.116 0.000 0.866 75 T HN 0.321 nan 8.240 nan 0.000 0.434 76 L N -0.293 120.870 121.223 -0.099 0.000 2.141 76 L HA -0.067 4.273 4.340 0.001 0.000 0.209 76 L C 2.510 179.400 176.870 0.032 0.000 1.094 76 L CA 1.138 56.000 54.840 0.037 0.000 0.763 76 L CB -0.689 41.482 42.059 0.186 0.000 0.908 76 L HN 0.238 nan 8.230 nan 0.000 0.437 77 Y N 0.918 121.073 120.300 -0.242 0.000 2.070 77 Y HA -0.175 4.376 4.550 0.001 0.000 0.280 77 Y C 2.673 178.384 175.900 -0.316 0.000 1.148 77 Y CA 1.121 59.001 58.100 -0.366 0.000 1.125 77 Y CB -1.459 36.813 38.460 -0.313 0.000 0.975 77 Y HN 0.110 nan 8.280 nan 0.000 0.492 78 G N -0.791 107.991 108.800 -0.030 0.000 2.422 78 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 78 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 78 G C 1.863 176.706 174.900 -0.095 0.000 1.146 78 G CA 0.924 45.972 45.100 -0.086 0.000 0.769 78 G HN 0.376 nan 8.290 nan 0.000 0.547 79 M N -0.377 119.184 119.600 -0.065 0.000 2.213 79 M HA 0.018 4.499 4.480 0.001 0.000 0.263 79 M C 2.262 178.504 176.300 -0.097 0.000 1.062 79 M CA 1.136 56.398 55.300 -0.063 0.000 1.105 79 M CB -0.014 32.574 32.600 -0.019 0.000 1.385 79 M HN 0.305 nan 8.290 nan 0.000 0.417 80 L N 0.305 121.464 121.223 -0.106 0.000 2.102 80 L HA -0.045 4.295 4.340 0.001 0.000 0.202 80 L C 1.674 178.439 176.870 -0.174 0.000 1.076 80 L CA 1.741 56.498 54.840 -0.137 0.000 0.761 80 L CB -0.829 41.193 42.059 -0.063 0.000 0.921 80 L HN 0.244 nan 8.230 nan 0.000 0.444 81 N N -0.746 117.818 118.700 -0.227 0.000 2.520 81 N HA -0.111 4.630 4.740 0.001 0.000 0.185 81 N C 1.422 176.821 175.510 -0.186 0.000 1.068 81 N CA 1.309 54.210 53.050 -0.249 0.000 0.911 81 N CB -0.182 38.099 38.487 -0.343 0.000 0.961 81 N HN 0.442 nan 8.380 nan 0.000 0.446 82 T N 1.272 115.732 114.554 -0.156 0.000 2.995 82 T HA 0.101 4.452 4.350 0.001 0.000 0.269 82 T C 2.011 176.626 174.700 -0.142 0.000 1.091 82 T CA 0.209 62.231 62.100 -0.130 0.000 1.128 82 T CB 0.074 68.879 68.868 -0.105 0.000 0.891 82 T HN 0.185 nan 8.240 nan 0.000 0.492 83 L N 0.537 121.662 121.223 -0.163 0.000 2.353 83 L HA -0.038 4.302 4.340 0.001 0.000 0.220 83 L C 2.376 179.110 176.870 -0.226 0.000 1.133 83 L CA 1.113 55.834 54.840 -0.199 0.000 0.798 83 L CB -0.429 41.504 42.059 -0.209 0.000 0.922 83 L HN 0.177 nan 8.230 nan 0.000 0.445 84 K N -0.358 119.929 120.400 -0.188 0.000 2.432 84 K HA -0.032 4.289 4.320 0.001 0.000 0.196 84 K C 1.566 178.080 176.600 -0.144 0.000 1.038 84 K CA 0.179 56.361 56.287 -0.174 0.000 0.986 84 K CB 0.001 32.408 32.500 -0.154 0.000 0.782 84 K HN 0.325 nan 8.250 nan 0.000 0.485 85 N N 1.509 120.130 118.700 -0.131 0.000 2.039 85 N HA -0.148 4.593 4.740 0.001 0.000 0.193 85 N C 1.439 176.902 175.510 -0.080 0.000 1.044 85 N CA 1.387 54.380 53.050 -0.095 0.000 0.847 85 N CB -0.121 38.316 38.487 -0.082 0.000 1.030 85 N HN 0.190 nan 8.380 nan 0.000 0.422 86 R N 0.035 120.475 120.500 -0.100 0.000 2.299 86 R HA 0.114 4.455 4.340 0.001 0.000 0.197 86 R C 0.077 176.343 176.300 -0.057 0.000 0.971 86 R CA 0.162 56.234 56.100 -0.048 0.000 1.030 86 R CB 0.013 30.297 30.300 -0.027 0.000 0.932 86 R HN 0.072 nan 8.270 nan 0.000 0.477 87 N N 0.328 118.918 118.700 -0.182 0.000 2.727 87 N HA 0.175 4.916 4.740 0.001 0.000 0.252 87 N C -2.390 173.054 175.510 -0.109 0.000 1.283 87 N CA -2.194 50.752 53.050 -0.173 0.000 0.782 87 N CB 1.498 39.658 38.487 -0.545 0.000 1.199 87 N HN -0.238 nan 8.380 nan 0.000 0.520 88 P HA -0.031 nan 4.420 nan 0.000 0.218 88 P C 0.544 177.811 177.300 -0.055 0.000 1.146 88 P CA 1.116 64.187 63.100 -0.048 0.000 0.813 88 P CB 0.442 32.129 31.700 -0.022 0.000 0.778 89 N N -1.100 117.577 118.700 -0.038 0.000 2.354 89 N HA -0.032 4.708 4.740 0.001 0.000 0.179 89 N C 0.434 175.882 175.510 -0.104 0.000 1.021 89 N CA 0.141 53.161 53.050 -0.050 0.000 0.887 89 N CB -0.835 37.647 38.487 -0.009 0.000 0.974 89 N HN 0.079 nan 8.380 nan 0.000 0.437 90 L N 1.328 122.478 121.223 -0.121 0.000 2.601 90 L HA 0.032 4.372 4.340 0.001 0.000 0.277 90 L C -0.041 176.718 176.870 -0.185 0.000 1.219 90 L CA 0.457 55.199 54.840 -0.164 0.000 0.915 90 L CB 0.116 42.065 42.059 -0.183 0.000 1.160 90 L HN -0.095 nan 8.230 nan 0.000 0.494 91 K N 2.700 122.941 120.400 -0.266 0.000 2.156 91 K HA 0.665 4.986 4.320 0.001 0.000 0.254 91 K C -0.702 175.838 176.600 -0.100 0.000 0.950 91 K CA -0.400 55.746 56.287 -0.235 0.000 0.849 91 K CB 1.738 33.966 32.500 -0.455 0.000 1.100 91 K HN 0.714 nan 8.250 nan 0.000 0.434 92 T N 2.651 117.207 114.554 0.004 0.000 2.876 92 T HA 0.672 5.022 4.350 0.001 0.000 0.289 92 T C -1.206 173.657 174.700 0.271 0.000 1.014 92 T CA -0.680 61.493 62.100 0.122 0.000 0.986 92 T CB 0.852 69.751 68.868 0.051 0.000 1.021 92 T HN 0.186 nan 8.240 nan 0.000 0.458 93 L N 2.357 123.763 121.223 0.305 0.000 2.393 93 L HA 0.688 5.029 4.340 0.001 0.000 0.260 93 L C -1.228 175.639 176.870 -0.005 0.000 1.002 93 L CA -0.868 54.092 54.840 0.201 0.000 0.818 93 L CB 1.845 44.012 42.059 0.180 0.000 1.369 93 L HN 0.438 nan 8.230 nan 0.000 0.412 94 L N 1.087 122.105 121.223 -0.341 0.000 2.298 94 L HA 0.658 4.998 4.340 0.001 0.000 0.284 94 L C -0.127 176.710 176.870 -0.056 0.000 1.013 94 L CA 0.219 54.737 54.840 -0.536 0.000 0.824 94 L CB 1.475 42.846 42.059 -1.146 0.000 1.221 94 L HN 0.594 nan 8.230 nan 0.000 0.418 95 S N 3.874 119.661 115.700 0.145 0.000 2.525 95 S HA 0.644 5.115 4.470 0.001 0.000 0.278 95 S C -0.852 174.011 174.600 0.438 0.000 1.234 95 S CA -0.491 57.921 58.200 0.353 0.000 1.058 95 S CB 1.158 64.690 63.200 0.554 0.000 0.983 95 S HN 0.634 nan 8.310 nan 0.000 0.495 96 V N 5.761 125.905 119.914 0.384 0.000 2.495 96 V HA 0.834 4.954 4.120 0.001 0.000 0.298 96 V C 0.635 176.799 176.094 0.117 0.000 1.031 96 V CA 1.077 63.519 62.300 0.237 0.000 0.871 96 V CB 0.564 32.504 31.823 0.195 0.000 0.988 96 V HN 1.342 nan 8.190 nan 0.000 0.432 97 G N 4.391 112.980 108.800 -0.352 0.000 2.436 97 G HA2 0.489 4.450 3.960 0.001 0.000 0.205 97 G HA3 0.489 4.450 3.960 0.001 0.000 0.205 97 G C 0.724 175.076 174.900 -0.913 0.000 1.188 97 G CA 0.229 44.997 45.100 -0.554 0.000 1.267 97 G HN 2.624 nan 8.290 nan 0.000 0.536 98 G N -1.886 106.365 108.800 -0.914 0.000 2.663 98 G HA2 0.080 4.040 3.960 0.001 0.000 0.686 98 G HA3 0.080 4.040 3.960 0.001 0.000 0.686 98 G C 0.677 175.334 174.900 -0.407 0.000 1.288 98 G CA 0.486 44.829 45.100 -1.262 0.000 0.836 98 G HN 1.842 nan 8.290 nan 0.000 0.584 99 W N 0.615 121.684 121.300 -0.385 0.000 2.355 99 W HA -0.100 4.560 4.660 0.000 0.000 0.309 99 W C 1.776 178.189 176.519 -0.177 0.000 1.206 99 W CA 1.855 59.042 57.345 -0.263 0.000 1.284 99 W CB -0.039 29.286 29.460 -0.225 0.000 1.145 99 W HN 0.534 nan 8.180 nan 0.000 0.502 100 N N 0.528 119.150 118.700 -0.130 0.000 2.575 100 N HA -0.088 4.653 4.740 0.001 0.000 0.192 100 N C 1.036 176.493 175.510 -0.088 0.000 1.200 100 N CA 0.617 53.577 53.050 -0.151 0.000 0.897 100 N CB -0.947 37.495 38.487 -0.076 0.000 0.990 100 N HN 0.141 nan 8.380 nan 0.000 0.449 101 F N 0.811 120.612 119.950 -0.247 0.000 2.187 101 F HA 0.205 4.733 4.527 0.001 0.000 0.295 101 F C 1.172 176.864 175.800 -0.181 0.000 1.091 101 F CA 1.063 58.987 58.000 -0.127 0.000 1.308 101 F CB -0.002 38.907 39.000 -0.153 0.000 1.030 101 F HN 0.067 nan 8.300 nan 0.000 0.487 102 G N 0.054 108.756 108.800 -0.163 0.000 3.322 102 G HA2 -0.168 3.792 3.960 0.001 0.000 0.686 102 G HA3 -0.168 3.792 3.960 0.001 0.000 0.686 102 G C 0.601 175.463 174.900 -0.063 0.000 1.015 102 G CA 0.050 45.004 45.100 -0.243 0.000 0.826 102 G HN 0.723 nan 8.290 nan 0.000 0.538 103 S N 1.152 116.835 115.700 -0.028 0.000 2.419 103 S HA -0.197 4.273 4.470 0.001 0.000 0.235 103 S C 2.096 176.748 174.600 0.087 0.000 1.019 103 S CA 1.868 60.173 58.200 0.175 0.000 0.982 103 S CB -0.115 63.243 63.200 0.263 0.000 0.789 103 S HN 0.753 nan 8.310 nan 0.000 0.490 104 Q N 2.015 121.799 119.800 -0.027 0.000 2.045 104 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 104 Q C 2.523 178.457 176.000 -0.109 0.000 0.991 104 Q CA 1.779 57.546 55.803 -0.060 0.000 0.851 104 Q CB -0.577 28.096 28.738 -0.109 0.000 0.911 104 Q HN 0.716 nan 8.270 nan 0.000 0.418 105 R N -0.571 119.808 120.500 -0.201 0.000 2.073 105 R HA -0.087 4.253 4.340 0.001 0.000 0.234 105 R C 2.334 178.501 176.300 -0.223 0.000 1.134 105 R CA 1.071 57.014 56.100 -0.262 0.000 0.952 105 R CB -0.687 29.303 30.300 -0.515 0.000 0.850 105 R HN 0.172 nan 8.270 nan 0.000 0.433 106 F N 1.706 121.470 119.950 -0.309 0.000 2.126 106 F HA -0.216 4.311 4.527 0.001 0.000 0.299 106 F C 2.912 178.200 175.800 -0.853 0.000 1.096 106 F CA 1.544 59.086 58.000 -0.764 0.000 1.255 106 F CB -0.633 37.455 39.000 -1.519 0.000 0.997 106 F HN -0.003 nan 8.300 nan 0.000 0.479 107 S N -0.173 115.355 115.700 -0.287 0.000 2.353 107 S HA -0.236 4.235 4.470 0.001 0.000 0.222 107 S C 2.168 176.765 174.600 -0.004 0.000 1.035 107 S CA 1.608 59.825 58.200 0.029 0.000 1.025 107 S CB -0.282 63.045 63.200 0.213 0.000 0.902 107 S HN 0.348 nan 8.310 nan 0.000 0.440 108 K N 0.216 120.582 120.400 -0.058 0.000 2.152 108 K HA -0.059 4.262 4.320 0.001 0.000 0.206 108 K C 1.959 178.501 176.600 -0.096 0.000 1.048 108 K CA 1.583 57.831 56.287 -0.065 0.000 0.933 108 K CB -0.309 32.142 32.500 -0.082 0.000 0.721 108 K HN 0.499 nan 8.250 nan 0.000 0.447 109 I N 0.164 120.639 120.570 -0.158 0.000 2.400 109 I HA -0.136 4.034 4.170 0.001 0.000 0.248 109 I C 2.301 178.351 176.117 -0.112 0.000 1.109 109 I CA 0.774 61.965 61.300 -0.181 0.000 1.425 109 I CB -0.166 37.617 38.000 -0.361 0.000 1.094 109 I HN 0.040 nan 8.210 nan 0.000 0.425 110 A N -0.564 122.209 122.820 -0.078 0.000 2.123 110 A HA -0.064 4.257 4.320 0.001 0.000 0.214 110 A C 2.369 179.931 177.584 -0.037 0.000 1.152 110 A CA 1.343 53.411 52.037 0.052 0.000 0.728 110 A CB -0.323 18.835 19.000 0.263 0.000 0.814 110 A HN 0.338 nan 8.150 nan 0.000 0.464 111 S N 0.205 115.841 115.700 -0.106 0.000 2.388 111 S HA -0.035 4.435 4.470 0.001 0.000 0.223 111 S C 0.979 175.425 174.600 -0.256 0.000 1.034 111 S CA 0.050 58.041 58.200 -0.348 0.000 0.963 111 S CB -0.380 62.769 63.200 -0.085 0.000 0.827 111 S HN 0.594 nan 8.310 nan 0.000 0.481 112 N N 1.462 120.089 118.700 -0.121 0.000 2.442 112 N HA 0.077 4.817 4.740 0.001 0.000 0.265 112 N C 0.587 176.060 175.510 -0.061 0.000 1.138 112 N CA 0.373 53.377 53.050 -0.077 0.000 0.956 112 N CB 1.310 39.768 38.487 -0.049 0.000 1.067 112 N HN 0.219 nan 8.380 nan 0.000 0.474 113 T N 3.547 118.070 114.554 -0.051 0.000 2.803 113 T HA -0.188 4.162 4.350 0.001 0.000 0.269 113 T C 1.520 176.214 174.700 -0.011 0.000 1.052 113 T CA 1.553 63.636 62.100 -0.029 0.000 1.136 113 T CB 0.114 68.971 68.868 -0.018 0.000 0.864 113 T HN 0.596 nan 8.240 nan 0.000 0.467 114 Q N 0.699 120.494 119.800 -0.009 0.000 2.049 114 Q HA 0.052 4.392 4.340 0.001 0.000 0.198 114 Q C 2.781 178.785 176.000 0.007 0.000 0.971 114 Q CA 1.281 57.085 55.803 0.001 0.000 0.833 114 Q CB -0.213 28.527 28.738 0.003 0.000 0.896 114 Q HN 0.351 nan 8.270 nan 0.000 0.434 115 S N 0.433 116.132 115.700 -0.001 0.000 2.382 115 S HA -0.169 4.301 4.470 0.001 0.000 0.228 115 S C 1.792 176.415 174.600 0.038 0.000 1.027 115 S CA 1.171 59.373 58.200 0.004 0.000 0.991 115 S CB -0.196 62.986 63.200 -0.030 0.000 0.823 115 S HN 0.275 nan 8.310 nan 0.000 0.469 116 R N 1.080 121.601 120.500 0.035 0.000 2.081 116 R HA -0.109 4.232 4.340 0.001 0.000 0.235 116 R C 2.466 178.828 176.300 0.103 0.000 1.131 116 R CA 1.436 57.592 56.100 0.093 0.000 0.960 116 R CB -0.123 30.208 30.300 0.052 0.000 0.856 116 R HN 0.122 nan 8.270 nan 0.000 0.436 117 R N 0.150 120.677 120.500 0.044 0.000 2.070 117 R HA -0.057 4.283 4.340 0.001 0.000 0.233 117 R C 1.942 178.242 176.300 0.001 0.000 1.137 117 R CA 2.505 58.617 56.100 0.019 0.000 0.945 117 R CB -1.028 29.276 30.300 0.008 0.000 0.845 117 R HN 0.190 nan 8.270 nan 0.000 0.430 118 T N 1.115 115.665 114.554 -0.005 0.000 2.635 118 T HA -0.183 4.168 4.350 0.001 0.000 0.267 118 T C 1.442 176.059 174.700 -0.138 0.000 1.040 118 T CA 1.725 63.773 62.100 -0.088 0.000 1.156 118 T CB -0.590 68.236 68.868 -0.069 0.000 0.863 118 T HN 0.271 nan 8.240 nan 0.000 0.430 119 F N 1.754 121.596 119.950 -0.179 0.000 2.043 119 F HA -0.118 4.409 4.527 0.001 0.000 0.297 119 F C 2.102 177.851 175.800 -0.085 0.000 1.121 119 F CA 1.000 58.912 58.000 -0.147 0.000 1.199 119 F CB -0.773 38.176 39.000 -0.084 0.000 0.968 119 F HN 0.112 nan 8.300 nan 0.000 0.478 120 I N 0.251 120.716 120.570 -0.175 0.000 2.151 120 I HA -0.372 3.799 4.170 0.001 0.000 0.243 120 I C 2.584 178.613 176.117 -0.147 0.000 1.080 120 I CA 1.969 63.130 61.300 -0.232 0.000 1.339 120 I CB -0.656 37.296 38.000 -0.080 0.000 1.039 120 I HN 0.172 nan 8.210 nan 0.000 0.409 121 K N 0.916 121.259 120.400 -0.095 0.000 2.097 121 K HA -0.198 4.123 4.320 0.001 0.000 0.206 121 K C 2.234 178.804 176.600 -0.050 0.000 1.049 121 K CA 1.836 58.093 56.287 -0.049 0.000 0.933 121 K CB -0.051 32.427 32.500 -0.036 0.000 0.717 121 K HN 0.399 nan 8.250 nan 0.000 0.442 122 S N -0.525 115.099 115.700 -0.127 0.000 2.481 122 S HA -0.046 4.424 4.470 0.001 0.000 0.231 122 S C 1.857 176.456 174.600 -0.002 0.000 0.996 122 S CA 0.767 58.935 58.200 -0.053 0.000 0.942 122 S CB -0.078 63.031 63.200 -0.152 0.000 0.768 122 S HN 0.090 nan 8.310 nan 0.000 0.520 123 V N 3.006 122.859 119.914 -0.102 0.000 2.270 123 V HA -0.018 4.103 4.120 0.001 0.000 0.245 123 V C -0.268 175.863 176.094 0.061 0.000 1.043 123 V CA 1.670 63.947 62.300 -0.037 0.000 1.014 123 V CB -1.729 30.046 31.823 -0.080 0.000 0.645 123 V HN 0.359 nan 8.190 nan 0.000 0.447 124 P HA -0.111 nan 4.420 nan 0.000 0.214 124 P C -1.358 175.946 177.300 0.008 0.000 1.163 124 P CA 2.078 65.140 63.100 -0.063 0.000 0.889 124 P CB -1.259 30.413 31.700 -0.046 0.000 0.790 125 P HA -0.191 nan 4.420 nan 0.000 0.215 125 P C 1.521 178.884 177.300 0.106 0.000 1.157 125 P CA 1.168 64.308 63.100 0.067 0.000 0.874 125 P CB -0.542 31.215 31.700 0.095 0.000 0.790 126 F N -0.134 119.855 119.950 0.065 0.000 2.126 126 F HA -0.193 4.334 4.527 0.000 0.000 0.299 126 F C 1.986 177.914 175.800 0.214 0.000 1.096 126 F CA 1.504 59.607 58.000 0.171 0.000 1.255 126 F CB -0.686 38.429 39.000 0.192 0.000 0.997 126 F HN -0.232 nan 8.300 nan 0.000 0.479 127 L N -0.615 120.777 121.223 0.282 0.000 2.072 127 L HA -0.161 4.180 4.340 0.001 0.000 0.205 127 L C 2.646 179.564 176.870 0.081 0.000 1.079 127 L CA 0.789 55.760 54.840 0.218 0.000 0.752 127 L CB -0.626 41.487 42.059 0.091 0.000 0.906 127 L HN -0.008 nan 8.230 nan 0.000 0.436 128 R N -0.274 120.221 120.500 -0.009 0.000 2.075 128 R HA -0.073 4.268 4.340 0.001 0.000 0.232 128 R C 2.230 178.455 176.300 -0.125 0.000 1.126 128 R CA 1.514 57.575 56.100 -0.066 0.000 0.963 128 R CB -1.305 28.955 30.300 -0.067 0.000 0.858 128 R HN 0.293 nan 8.270 nan 0.000 0.435 129 T N 0.233 114.674 114.554 -0.190 0.000 2.803 129 T HA -0.126 4.224 4.350 0.001 0.000 0.269 129 T C 0.938 175.331 174.700 -0.512 0.000 1.052 129 T CA 1.506 63.382 62.100 -0.373 0.000 1.136 129 T CB -0.189 68.363 68.868 -0.526 0.000 0.864 129 T HN 0.498 nan 8.240 nan 0.000 0.467 130 H N -0.837 118.128 119.070 -0.175 0.000 2.594 130 H HA 0.437 4.993 4.556 0.001 0.000 0.279 130 H C 1.475 176.599 175.328 -0.340 0.000 1.042 130 H CA 0.099 56.033 56.048 -0.189 0.000 1.177 130 H CB 0.370 30.063 29.762 -0.116 0.000 1.524 130 H HN 0.373 nan 8.280 nan 0.000 0.537 131 G N 0.421 109.104 108.800 -0.195 0.000 2.160 131 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 131 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 131 G C -0.310 174.372 174.900 -0.364 0.000 1.022 131 G CA -0.256 44.681 45.100 -0.271 0.000 0.741 131 G HN 0.207 nan 8.290 nan 0.000 0.508 132 F N 0.268 120.151 119.950 -0.112 0.000 2.379 132 F HA 0.473 5.000 4.527 0.000 0.000 0.332 132 F C 1.273 177.020 175.800 -0.088 0.000 1.096 132 F CA -0.809 57.128 58.000 -0.106 0.000 1.105 132 F CB 1.116 40.050 39.000 -0.110 0.000 1.189 132 F HN -0.035 nan 8.300 nan 0.000 0.515 133 D N 0.942 121.433 120.400 0.152 0.000 2.354 133 D HA 0.232 4.872 4.640 0.001 0.000 0.209 133 D C 0.807 177.140 176.300 0.054 0.000 1.015 133 D CA 0.585 54.621 54.000 0.060 0.000 0.867 133 D CB 0.677 41.503 40.800 0.043 0.000 0.933 133 D HN 0.647 nan 8.370 nan 0.000 0.520 134 G N 0.148 109.004 108.800 0.095 0.000 2.441 134 G HA2 0.401 4.362 3.960 0.001 0.000 0.294 134 G HA3 0.401 4.362 3.960 0.001 0.000 0.294 134 G C -2.249 172.704 174.900 0.088 0.000 1.393 134 G CA -0.761 44.380 45.100 0.067 0.000 0.796 134 G HN 0.047 nan 8.290 nan 0.000 0.494 135 L N 0.208 121.542 121.223 0.184 0.000 2.346 135 L HA 0.853 5.193 4.340 0.001 0.000 0.274 135 L C -1.209 175.750 176.870 0.147 0.000 1.007 135 L CA -0.663 54.281 54.840 0.174 0.000 0.818 135 L CB 2.148 44.385 42.059 0.296 0.000 1.284 135 L HN 0.603 nan 8.230 nan 0.000 0.424 136 D N 3.628 124.118 120.400 0.151 0.000 2.408 136 D HA 0.385 5.025 4.640 0.001 0.000 0.243 136 D C -1.278 175.171 176.300 0.249 0.000 1.075 136 D CA -0.150 53.951 54.000 0.167 0.000 0.832 136 D CB 0.983 41.921 40.800 0.231 0.000 1.162 136 D HN 0.542 nan 8.370 nan 0.000 0.515 137 L N 3.154 124.505 121.223 0.214 0.000 2.278 137 L HA 0.596 4.936 4.340 0.001 0.000 0.287 137 L C 0.229 177.263 176.870 0.274 0.000 1.072 137 L CA -0.683 54.321 54.840 0.273 0.000 0.819 137 L CB 1.400 43.598 42.059 0.232 0.000 1.176 137 L HN 0.587 nan 8.230 nan 0.000 0.435 138 A N 4.303 127.288 122.820 0.275 0.000 3.165 138 A HA 0.185 4.505 4.320 0.001 0.000 0.331 138 A C -0.977 176.653 177.584 0.078 0.000 1.034 138 A CA -0.433 51.727 52.037 0.206 0.000 0.906 138 A CB -0.047 19.128 19.000 0.293 0.000 1.054 138 A HN 0.708 nan 8.150 nan 0.000 0.484 139 W N 3.793 124.906 121.300 -0.312 0.000 2.367 139 W HA 0.536 5.196 4.660 0.001 0.000 0.329 139 W C -1.372 174.922 176.519 -0.375 0.000 1.066 139 W CA -1.271 55.704 57.345 -0.617 0.000 1.435 139 W CB 0.270 29.070 29.460 -1.100 0.000 1.296 139 W HN 0.362 nan 8.180 nan 0.000 0.401 140 L N 9.021 130.221 121.223 -0.038 0.000 2.313 140 L HA 0.390 4.730 4.340 0.001 0.000 0.273 140 L C -1.183 175.332 176.870 -0.592 0.000 1.028 140 L CA -0.718 53.676 54.840 -0.744 0.000 0.871 140 L CB -0.258 41.204 42.059 -0.996 0.000 1.242 140 L HN 0.232 nan 8.230 nan 0.000 0.434 141 Y N 1.553 121.843 120.300 -0.017 0.000 2.597 141 Y HA 0.482 5.032 4.550 0.001 0.000 0.340 141 Y C -2.537 173.019 175.900 -0.575 0.000 1.097 141 Y CA -2.853 55.052 58.100 -0.325 0.000 1.037 141 Y CB 1.478 39.754 38.460 -0.307 0.000 1.305 141 Y HN 0.319 nan 8.280 nan 0.000 0.463 142 P HA 0.123 nan 4.420 nan 0.000 0.268 142 P C 0.233 177.274 177.300 -0.431 0.000 1.204 142 P CA 0.188 62.682 63.100 -1.010 0.000 0.768 142 P CB 0.650 31.512 31.700 -1.398 0.000 0.842 143 G N 1.934 110.625 108.800 -0.182 0.000 2.553 143 G HA2 0.323 4.284 3.960 0.001 0.000 0.278 143 G HA3 0.323 4.284 3.960 0.001 0.000 0.278 143 G C 1.325 176.120 174.900 -0.175 0.000 1.349 143 G CA -0.134 44.887 45.100 -0.132 0.000 1.037 143 G HN 0.457 nan 8.290 nan 0.000 0.508 144 R N -1.404 119.014 120.500 -0.136 0.000 2.189 144 R HA 0.084 4.425 4.340 0.001 0.000 0.223 144 R C 2.578 178.808 176.300 -0.117 0.000 1.092 144 R CA 2.048 58.068 56.100 -0.133 0.000 0.989 144 R CB -1.415 28.825 30.300 -0.100 0.000 0.876 144 R HN 0.813 nan 8.270 nan 0.000 0.457 145 R N 1.049 121.496 120.500 -0.089 0.000 2.307 145 R HA 0.047 4.387 4.340 0.001 0.000 0.199 145 R C 1.051 177.283 176.300 -0.113 0.000 1.000 145 R CA 1.142 57.197 56.100 -0.075 0.000 1.023 145 R CB -0.390 29.901 30.300 -0.015 0.000 0.908 145 R HN 0.609 nan 8.270 nan 0.000 0.473 146 D N -1.314 119.017 120.400 -0.114 0.000 2.500 146 D HA 0.062 4.702 4.640 0.001 0.000 0.217 146 D C 1.055 177.267 176.300 -0.147 0.000 1.159 146 D CA -0.100 53.849 54.000 -0.085 0.000 0.828 146 D CB 0.510 41.386 40.800 0.127 0.000 1.039 146 D HN 0.447 nan 8.370 nan 0.000 0.512 147 K N 0.962 121.257 120.400 -0.176 0.000 2.059 147 K HA -0.255 4.065 4.320 0.001 0.000 0.212 147 K C 1.734 178.332 176.600 -0.003 0.000 1.050 147 K CA 1.554 57.775 56.287 -0.110 0.000 0.927 147 K CB 0.342 32.777 32.500 -0.110 0.000 0.714 147 K HN -0.130 nan 8.250 nan 0.000 0.447 148 Q N -0.653 119.108 119.800 -0.065 0.000 2.096 148 Q HA -0.072 4.268 4.340 0.001 0.000 0.197 148 Q C 1.962 178.040 176.000 0.131 0.000 0.964 148 Q CA 1.407 57.212 55.803 0.004 0.000 0.838 148 Q CB -0.151 28.561 28.738 -0.044 0.000 0.906 148 Q HN 0.461 nan 8.270 nan 0.000 0.444 149 H N -1.130 118.017 119.070 0.128 0.000 2.387 149 H HA -0.121 4.435 4.556 0.001 0.000 0.299 149 H C 1.611 177.092 175.328 0.256 0.000 1.099 149 H CA 1.117 57.279 56.048 0.190 0.000 1.315 149 H CB -0.546 29.374 29.762 0.263 0.000 1.380 149 H HN 0.223 nan 8.280 nan 0.000 0.513 150 F N 1.591 121.635 119.950 0.156 0.000 2.171 150 F HA -0.183 4.345 4.527 0.001 0.000 0.300 150 F C 2.215 178.057 175.800 0.070 0.000 1.090 150 F CA 1.459 59.497 58.000 0.063 0.000 1.293 150 F CB -0.420 38.441 39.000 -0.231 0.000 1.013 150 F HN 0.006 nan 8.300 nan 0.000 0.486 151 T N -0.688 113.901 114.554 0.058 0.000 2.737 151 T HA -0.159 4.191 4.350 0.001 0.000 0.265 151 T C 1.910 176.563 174.700 -0.078 0.000 1.038 151 T CA 2.042 64.115 62.100 -0.045 0.000 1.144 151 T CB -0.607 68.285 68.868 0.040 0.000 0.866 151 T HN 0.265 nan 8.240 nan 0.000 0.434 152 T N 2.652 117.212 114.554 0.010 0.000 2.684 152 T HA -0.071 4.279 4.350 0.001 0.000 0.267 152 T C 1.908 176.577 174.700 -0.053 0.000 1.036 152 T CA 1.021 63.116 62.100 -0.010 0.000 1.148 152 T CB -0.541 68.370 68.868 0.071 0.000 0.863 152 T HN 0.131 nan 8.240 nan 0.000 0.436 153 L N 1.174 122.401 121.223 0.007 0.000 1.990 153 L HA -0.050 4.290 4.340 0.001 0.000 0.213 153 L C 2.198 178.993 176.870 -0.125 0.000 1.072 153 L CA 1.679 56.528 54.840 0.016 0.000 0.755 153 L CB -0.734 41.422 42.059 0.162 0.000 0.889 153 L HN 0.281 nan 8.230 nan 0.000 0.432 154 I N -0.515 119.902 120.570 -0.256 0.000 2.226 154 I HA -0.315 3.855 4.170 0.001 0.000 0.245 154 I C 2.617 178.529 176.117 -0.341 0.000 1.100 154 I CA 1.660 62.767 61.300 -0.320 0.000 1.374 154 I CB -0.482 37.273 38.000 -0.408 0.000 1.057 154 I HN 0.383 nan 8.210 nan 0.000 0.413 155 K N 1.329 121.479 120.400 -0.416 0.000 2.032 155 K HA -0.227 4.093 4.320 0.001 0.000 0.209 155 K C 1.915 178.258 176.600 -0.428 0.000 1.048 155 K CA 1.804 57.666 56.287 -0.709 0.000 0.927 155 K CB -0.041 32.103 32.500 -0.594 0.000 0.712 155 K HN 0.352 nan 8.250 nan 0.000 0.441 156 E N 0.082 120.123 120.200 -0.265 0.000 2.107 156 E HA -0.177 4.173 4.350 0.001 0.000 0.191 156 E C 1.954 178.426 176.600 -0.212 0.000 0.982 156 E CA 1.059 57.350 56.400 -0.181 0.000 0.809 156 E CB -0.074 29.564 29.700 -0.103 0.000 0.756 156 E HN 0.239 nan 8.360 nan 0.000 0.459 157 M N 1.343 120.772 119.600 -0.285 0.000 2.159 157 M HA -0.165 4.315 4.480 0.001 0.000 0.263 157 M C 1.977 177.850 176.300 -0.712 0.000 1.063 157 M CA 1.589 56.602 55.300 -0.479 0.000 1.110 157 M CB 0.055 32.354 32.600 -0.503 0.000 1.374 157 M HN -0.215 nan 8.290 nan 0.000 0.411 158 K N 0.089 120.197 120.400 -0.487 0.000 2.103 158 K HA 0.118 4.438 4.320 0.001 0.000 0.204 158 K C 1.773 178.298 176.600 -0.124 0.000 1.052 158 K CA 1.553 57.651 56.287 -0.315 0.000 0.945 158 K CB -0.696 31.722 32.500 -0.137 0.000 0.722 158 K HN 0.365 nan 8.250 nan 0.000 0.443 159 A N 0.625 123.367 122.820 -0.130 0.000 1.877 159 A HA -0.194 4.127 4.320 0.001 0.000 0.216 159 A C 2.160 179.748 177.584 0.007 0.000 1.186 159 A CA 2.044 54.053 52.037 -0.048 0.000 0.620 159 A CB -0.767 18.192 19.000 -0.069 0.000 0.822 159 A HN 0.465 nan 8.150 nan 0.000 0.443 160 E N -0.633 119.564 120.200 -0.005 0.000 2.051 160 E HA -0.162 4.189 4.350 0.001 0.000 0.192 160 E C 1.629 178.378 176.600 0.248 0.000 0.991 160 E CA 1.422 57.877 56.400 0.092 0.000 0.799 160 E CB -0.444 29.306 29.700 0.083 0.000 0.748 160 E HN 0.493 nan 8.360 nan 0.000 0.449 161 F N 0.511 120.447 119.950 -0.023 0.000 2.126 161 F HA -0.128 4.400 4.527 0.001 0.000 0.299 161 F C 2.271 178.071 175.800 -0.001 0.000 1.096 161 F CA 0.829 58.822 58.000 -0.011 0.000 1.255 161 F CB -0.868 38.127 39.000 -0.009 0.000 0.997 161 F HN 0.112 nan 8.300 nan 0.000 0.479 162 I N -0.199 120.494 120.570 0.205 0.000 2.179 162 I HA -0.324 3.847 4.170 0.001 0.000 0.242 162 I C 2.577 178.742 176.117 0.080 0.000 1.088 162 I CA 1.451 62.819 61.300 0.115 0.000 1.357 162 I CB -0.492 37.557 38.000 0.081 0.000 1.051 162 I HN 0.077 nan 8.210 nan 0.000 0.409 163 K N 1.018 121.464 120.400 0.076 0.000 2.032 163 K HA -0.267 4.053 4.320 0.001 0.000 0.209 163 K C 2.182 178.809 176.600 0.046 0.000 1.048 163 K CA 1.658 57.976 56.287 0.052 0.000 0.927 163 K CB -0.193 32.335 32.500 0.047 0.000 0.712 163 K HN 0.151 nan 8.250 nan 0.000 0.441 164 E N 0.180 120.414 120.200 0.057 0.000 2.267 164 E HA -0.168 4.183 4.350 0.001 0.000 0.197 164 E C 0.980 177.586 176.600 0.010 0.000 0.998 164 E CA 1.289 57.706 56.400 0.027 0.000 0.830 164 E CB 0.087 29.796 29.700 0.014 0.000 0.751 164 E HN 0.448 nan 8.360 nan 0.000 0.491 165 A N -0.383 122.449 122.820 0.021 0.000 2.431 165 A HA 0.235 4.556 4.320 0.001 0.000 0.239 165 A C 2.055 179.649 177.584 0.017 0.000 1.230 165 A CA 0.800 52.844 52.037 0.011 0.000 0.928 165 A CB -0.131 18.877 19.000 0.013 0.000 1.006 165 A HN 0.302 nan 8.150 nan 0.000 0.520 166 Q N 1.385 121.198 119.800 0.022 0.000 2.156 166 Q HA -0.211 4.130 4.340 0.001 0.000 0.211 166 Q C 0.404 176.412 176.000 0.013 0.000 0.995 166 Q CA 2.224 58.039 55.803 0.020 0.000 0.877 166 Q CB -2.694 26.056 28.738 0.021 0.000 0.920 166 Q HN 0.706 nan 8.270 nan 0.000 0.416 167 P HA 0.071 nan 4.420 nan 0.000 0.225 167 P C 0.798 178.100 177.300 0.003 0.000 1.148 167 P CA 1.708 64.811 63.100 0.005 0.000 0.779 167 P CB 0.048 31.749 31.700 0.002 0.000 0.780 168 G N -0.903 107.899 108.800 0.003 0.000 2.276 168 G HA2 -0.116 3.844 3.960 0.001 0.000 0.177 168 G HA3 -0.116 3.844 3.960 0.001 0.000 0.177 168 G C 0.023 174.922 174.900 -0.002 0.000 1.017 168 G CA -0.610 44.491 45.100 0.001 0.000 0.750 168 G HN 0.289 nan 8.290 nan 0.000 0.506 169 K N 0.217 120.614 120.400 -0.005 0.000 2.120 169 K HA 0.392 4.713 4.320 0.001 0.000 0.245 169 K C 0.406 177.001 176.600 -0.008 0.000 1.024 169 K CA -0.479 55.800 56.287 -0.012 0.000 0.906 169 K CB 0.929 33.416 32.500 -0.021 0.000 1.051 169 K HN 0.113 nan 8.250 nan 0.000 0.491 170 K N 2.369 122.760 120.400 -0.015 0.000 2.278 170 K HA -0.039 4.282 4.320 0.001 0.000 0.289 170 K C -0.228 176.366 176.600 -0.010 0.000 1.080 170 K CA -0.013 56.269 56.287 -0.008 0.000 0.934 170 K CB 0.424 32.916 32.500 -0.014 0.000 1.093 170 K HN 0.372 nan 8.250 nan 0.000 0.459 171 Q N 4.189 123.995 119.800 0.009 0.000 2.304 171 Q HA -0.063 4.277 4.340 0.001 0.000 0.315 171 Q C -0.584 175.419 176.000 0.005 0.000 1.075 171 Q CA 0.108 55.922 55.803 0.018 0.000 0.988 171 Q CB 0.508 29.282 28.738 0.061 0.000 1.146 171 Q HN 0.611 nan 8.270 nan 0.000 0.383 172 L N 4.698 125.875 121.223 -0.077 0.000 2.456 172 L HA 0.077 4.418 4.340 0.001 0.000 0.272 172 L C 0.076 176.984 176.870 0.063 0.000 1.189 172 L CA -0.103 54.632 54.840 -0.175 0.000 0.846 172 L CB 0.185 41.818 42.059 -0.711 0.000 1.111 172 L HN 0.577 nan 8.230 nan 0.000 0.475 173 L N 3.769 125.060 121.223 0.113 0.000 2.375 173 L HA 0.376 4.717 4.340 0.001 0.000 0.271 173 L C -0.399 176.645 176.870 0.290 0.000 1.107 173 L CA -0.461 54.506 54.840 0.211 0.000 0.806 173 L CB 1.262 43.453 42.059 0.220 0.000 1.146 173 L HN 0.387 nan 8.230 nan 0.000 0.447 174 L N 2.670 123.997 121.223 0.174 0.000 2.372 174 L HA 0.534 4.875 4.340 0.001 0.000 0.274 174 L C -0.245 176.512 176.870 -0.188 0.000 0.988 174 L CA 0.163 55.038 54.840 0.059 0.000 0.833 174 L CB 1.629 43.656 42.059 -0.054 0.000 1.236 174 L HN 0.721 nan 8.230 nan 0.000 0.410 175 S N 3.440 118.969 115.700 -0.286 0.000 2.709 175 S HA 1.036 5.507 4.470 0.001 0.000 0.302 175 S C -0.709 173.763 174.600 -0.215 0.000 1.127 175 S CA -0.311 57.555 58.200 -0.557 0.000 0.905 175 S CB 1.954 64.379 63.200 -1.292 0.000 1.151 175 S HN 1.167 nan 8.310 nan 0.000 0.510 176 A N 0.090 122.821 122.820 -0.148 0.000 2.459 176 A HA 0.841 5.162 4.320 0.001 0.000 0.296 176 A C -0.511 177.138 177.584 0.108 0.000 1.039 176 A CA -0.495 51.563 52.037 0.035 0.000 0.698 176 A CB 1.185 20.202 19.000 0.029 0.000 1.261 176 A HN 1.715 nan 8.150 nan 0.000 0.405 177 A N 2.827 125.765 122.820 0.197 0.000 2.260 177 A HA 0.663 4.983 4.320 0.001 0.000 0.312 177 A C -0.345 177.310 177.584 0.118 0.000 1.321 177 A CA -0.174 51.995 52.037 0.220 0.000 0.928 177 A CB -0.248 18.935 19.000 0.305 0.000 1.158 177 A HN 0.807 nan 8.150 nan 0.000 0.542 178 L N 1.805 123.052 121.223 0.040 0.000 2.334 178 L HA 0.502 4.842 4.340 0.001 0.000 0.272 178 L C 0.984 177.923 176.870 0.114 0.000 1.020 178 L CA -0.714 54.099 54.840 -0.045 0.000 0.812 178 L CB 1.845 43.689 42.059 -0.359 0.000 1.264 178 L HN 0.691 nan 8.230 nan 0.000 0.439 179 S N 0.539 116.418 115.700 0.300 0.000 2.579 179 S HA 0.312 4.782 4.470 0.001 0.000 0.275 179 S C 0.714 175.358 174.600 0.074 0.000 1.345 179 S CA 0.169 58.446 58.200 0.128 0.000 1.031 179 S CB 1.250 64.333 63.200 -0.195 0.000 0.892 179 S HN 0.709 nan 8.310 nan 0.000 0.529 180 A N 3.415 126.209 122.820 -0.043 0.000 2.348 180 A HA 0.465 4.785 4.320 0.001 0.000 0.224 180 A C 0.950 178.663 177.584 0.215 0.000 1.227 180 A CA 0.198 52.274 52.037 0.065 0.000 0.885 180 A CB -0.394 18.571 19.000 -0.057 0.000 0.933 180 A HN 0.935 nan 8.150 nan 0.000 0.506 181 G N -0.174 108.675 108.800 0.082 0.000 2.339 181 G HA2 0.348 4.309 3.960 0.001 0.000 0.287 181 G HA3 0.348 4.309 3.960 0.001 0.000 0.287 181 G C 0.643 175.579 174.900 0.060 0.000 1.163 181 G CA -0.124 45.054 45.100 0.130 0.000 0.872 181 G HN 0.352 nan 8.290 nan 0.000 0.464 182 K N 2.207 122.647 120.400 0.066 0.000 2.020 182 K HA -0.171 4.150 4.320 0.001 0.000 0.212 182 K C 2.385 178.906 176.600 -0.131 0.000 1.050 182 K CA 1.751 57.980 56.287 -0.096 0.000 0.929 182 K CB -0.184 32.023 32.500 -0.488 0.000 0.714 182 K HN 0.340 nan 8.250 nan 0.000 0.443 183 V N 0.967 120.793 119.914 -0.148 0.000 2.287 183 V HA -0.290 3.830 4.120 0.001 0.000 0.248 183 V C 2.267 178.249 176.094 -0.188 0.000 1.053 183 V CA 2.455 64.668 62.300 -0.147 0.000 1.027 183 V CB -0.740 31.019 31.823 -0.107 0.000 0.646 183 V HN 0.526 nan 8.190 nan 0.000 0.447 184 T N 0.090 114.496 114.554 -0.248 0.000 2.746 184 T HA -0.096 4.254 4.350 0.001 0.000 0.267 184 T C 1.802 176.209 174.700 -0.488 0.000 1.039 184 T CA 1.676 63.521 62.100 -0.426 0.000 1.142 184 T CB -0.271 68.205 68.868 -0.653 0.000 0.866 184 T HN 0.354 nan 8.240 nan 0.000 0.444 185 I N 1.305 121.710 120.570 -0.274 0.000 2.226 185 I HA -0.171 3.999 4.170 0.001 0.000 0.245 185 I C 2.287 178.326 176.117 -0.129 0.000 1.100 185 I CA 1.196 62.412 61.300 -0.140 0.000 1.374 185 I CB -0.377 37.737 38.000 0.190 0.000 1.057 185 I HN 0.139 nan 8.210 nan 0.000 0.413 186 D N 0.437 120.798 120.400 -0.065 0.000 2.178 186 D HA -0.128 4.513 4.640 0.001 0.000 0.202 186 D C 2.312 178.539 176.300 -0.123 0.000 0.974 186 D CA 1.828 55.803 54.000 -0.042 0.000 0.841 186 D CB -0.020 40.769 40.800 -0.018 0.000 0.953 186 D HN 0.384 nan 8.370 nan 0.000 0.478 187 S N -1.206 114.370 115.700 -0.206 0.000 2.503 187 S HA 0.113 4.584 4.470 0.001 0.000 0.215 187 S C 1.900 176.318 174.600 -0.304 0.000 1.003 187 S CA 0.129 58.200 58.200 -0.215 0.000 0.910 187 S CB 0.516 63.599 63.200 -0.195 0.000 0.790 187 S HN -0.039 nan 8.310 nan 0.000 0.514 188 S N 0.058 115.456 115.700 -0.504 0.000 2.506 188 S HA 0.378 4.848 4.470 0.001 0.000 0.230 188 S C -0.462 173.833 174.600 -0.507 0.000 1.066 188 S CA -0.100 57.681 58.200 -0.700 0.000 0.940 188 S CB -0.125 62.358 63.200 -1.196 0.000 0.818 188 S HN 0.587 nan 8.310 nan 0.000 0.518 189 Y N 1.617 121.829 120.300 -0.146 0.000 2.420 189 Y HA 0.585 5.136 4.550 0.001 0.000 0.334 189 Y C -0.036 175.857 175.900 -0.012 0.000 1.094 189 Y CA -2.343 55.734 58.100 -0.038 0.000 1.126 189 Y CB 0.428 38.882 38.460 -0.011 0.000 1.217 189 Y HN -0.061 nan 8.280 nan 0.000 0.462 190 D N 3.078 123.603 120.400 0.209 0.000 2.590 190 D HA 0.176 4.816 4.640 0.001 0.000 0.280 190 D C 1.038 177.387 176.300 0.082 0.000 1.197 190 D CA -0.037 54.021 54.000 0.097 0.000 0.967 190 D CB 0.210 41.054 40.800 0.074 0.000 0.987 190 D HN 0.423 nan 8.370 nan 0.000 0.508 191 I N 1.543 122.156 120.570 0.071 0.000 2.113 191 I HA -0.354 3.816 4.170 0.001 0.000 0.242 191 I C 2.385 178.495 176.117 -0.012 0.000 1.057 191 I CA 1.399 62.711 61.300 0.020 0.000 1.314 191 I CB -1.463 36.526 38.000 -0.018 0.000 1.022 191 I HN 0.306 nan 8.210 nan 0.000 0.408 192 A N 0.182 122.989 122.820 -0.023 0.000 1.883 192 A HA -0.263 4.057 4.320 0.001 0.000 0.217 192 A C 2.372 179.936 177.584 -0.033 0.000 1.186 192 A CA 2.189 54.206 52.037 -0.034 0.000 0.624 192 A CB -0.519 18.460 19.000 -0.035 0.000 0.822 192 A HN 0.283 nan 8.150 nan 0.000 0.444 193 K N 0.241 120.636 120.400 -0.007 0.000 1.984 193 K HA -0.071 4.249 4.320 0.001 0.000 0.209 193 K C 1.815 178.424 176.600 0.016 0.000 1.046 193 K CA 1.746 58.038 56.287 0.009 0.000 0.934 193 K CB -0.567 31.960 32.500 0.045 0.000 0.717 193 K HN 0.692 nan 8.250 nan 0.000 0.438 194 I N -2.016 118.573 120.570 0.032 0.000 2.756 194 I HA -0.106 4.064 4.170 0.001 0.000 0.262 194 I C 1.431 177.529 176.117 -0.031 0.000 1.225 194 I CA 1.172 62.487 61.300 0.026 0.000 1.472 194 I CB -0.188 37.786 38.000 -0.043 0.000 1.094 194 I HN -0.103 nan 8.210 nan 0.000 0.454 195 S N 1.108 116.776 115.700 -0.054 0.000 2.423 195 S HA -0.147 4.323 4.470 0.001 0.000 0.231 195 S C 1.925 176.464 174.600 -0.102 0.000 1.014 195 S CA 1.363 59.526 58.200 -0.062 0.000 0.965 195 S CB -0.243 62.927 63.200 -0.049 0.000 0.785 195 S HN 0.634 nan 8.310 nan 0.000 0.495 196 Q N 0.108 119.789 119.800 -0.199 0.000 2.079 196 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 196 Q C 1.725 177.529 176.000 -0.327 0.000 0.974 196 Q CA 1.119 56.737 55.803 -0.308 0.000 0.840 196 Q CB -0.206 28.239 28.738 -0.488 0.000 0.898 196 Q HN 0.642 nan 8.270 nan 0.000 0.430 197 H N -0.212 118.823 119.070 -0.059 0.000 2.482 197 H HA 0.133 4.689 4.556 0.001 0.000 0.286 197 H C 0.607 175.883 175.328 -0.088 0.000 1.017 197 H CA 0.401 56.403 56.048 -0.078 0.000 1.322 197 H CB 0.169 29.865 29.762 -0.110 0.000 1.426 197 H HN 0.146 nan 8.280 nan 0.000 0.546 198 L N 1.635 122.856 121.223 -0.004 0.000 2.371 198 L HA 0.042 4.383 4.340 0.001 0.000 0.272 198 L C 1.223 178.080 176.870 -0.022 0.000 1.124 198 L CA -0.263 54.545 54.840 -0.053 0.000 0.816 198 L CB 1.031 43.038 42.059 -0.087 0.000 1.129 198 L HN 0.010 nan 8.230 nan 0.000 0.448 199 D N 1.901 122.283 120.400 -0.030 0.000 2.234 199 D HA 0.029 4.669 4.640 0.001 0.000 0.205 199 D C -0.247 176.172 176.300 0.198 0.000 0.962 199 D CA 1.222 55.269 54.000 0.079 0.000 0.855 199 D CB 0.410 41.288 40.800 0.130 0.000 0.951 199 D HN 0.346 nan 8.370 nan 0.000 0.500 200 F N -1.026 118.939 119.950 0.025 0.000 2.725 200 F HA 0.438 4.966 4.527 0.001 0.000 0.311 200 F C -2.088 173.724 175.800 0.020 0.000 1.121 200 F CA -1.360 56.646 58.000 0.010 0.000 0.978 200 F CB 0.528 39.518 39.000 -0.016 0.000 1.274 200 F HN -0.365 nan 8.300 nan 0.000 0.440 201 I N 2.519 123.264 120.570 0.291 0.000 2.406 201 I HA 0.447 4.617 4.170 0.001 0.000 0.290 201 I C -0.499 175.785 176.117 0.279 0.000 0.999 201 I CA -0.829 60.578 61.300 0.178 0.000 1.124 201 I CB 2.142 40.182 38.000 0.066 0.000 1.289 201 I HN 0.656 nan 8.210 nan 0.000 0.441 202 S N 6.871 122.742 115.700 0.285 0.000 2.420 202 S HA 0.444 4.915 4.470 0.001 0.000 0.313 202 S C -0.253 174.457 174.600 0.183 0.000 1.079 202 S CA -0.419 57.958 58.200 0.294 0.000 1.104 202 S CB 0.686 64.146 63.200 0.434 0.000 0.969 202 S HN 0.453 nan 8.310 nan 0.000 0.471 203 I N 4.344 124.993 120.570 0.131 0.000 2.312 203 I HA 0.265 4.435 4.170 0.001 0.000 0.291 203 I C 0.012 176.121 176.117 -0.014 0.000 1.031 203 I CA -0.762 60.576 61.300 0.063 0.000 1.293 203 I CB 0.595 38.640 38.000 0.076 0.000 1.403 203 I HN 0.630 nan 8.210 nan 0.000 0.484 204 M N 7.241 126.751 119.600 -0.151 0.000 3.593 204 M HA 0.052 4.532 4.480 0.001 0.000 0.204 204 M C 0.592 176.397 176.300 -0.825 0.000 1.569 204 M CA 0.022 54.964 55.300 -0.597 0.000 1.694 204 M CB -0.810 31.453 32.600 -0.562 0.000 1.149 204 M HN 0.569 nan 8.290 nan 0.000 0.552 205 T N 0.164 114.460 114.554 -0.430 0.000 4.475 205 T HA 0.250 4.600 4.350 0.001 0.000 0.254 205 T C -0.491 174.131 174.700 -0.131 0.000 1.160 205 T CA -0.235 61.766 62.100 -0.165 0.000 1.091 205 T CB -1.156 67.817 68.868 0.175 0.000 1.377 205 T HN 0.545 nan 8.240 nan 0.000 1.057 206 Y N -2.853 117.238 120.300 -0.348 0.000 2.871 206 Y HA 0.534 5.084 4.550 0.001 0.000 0.331 206 Y C -0.337 175.432 175.900 -0.218 0.000 1.378 206 Y CA -1.900 56.093 58.100 -0.178 0.000 1.079 206 Y CB -0.052 38.423 38.460 0.025 0.000 1.441 206 Y HN 0.123 nan 8.280 nan 0.000 0.446 207 D N -0.268 120.490 120.400 0.596 0.000 2.837 207 D HA -0.193 4.447 4.640 0.001 0.000 0.230 207 D C 0.147 176.638 176.300 0.318 0.000 1.152 207 D CA 1.056 55.327 54.000 0.452 0.000 0.736 207 D CB -1.149 39.818 40.800 0.279 0.000 1.084 207 D HN 0.543 nan 8.370 nan 0.000 0.429 208 F N -0.511 119.698 119.950 0.433 0.000 2.615 208 F HA 0.117 4.644 4.527 0.001 0.000 0.297 208 F C 1.361 177.369 175.800 0.348 0.000 1.124 208 F CA 0.657 58.866 58.000 0.347 0.000 1.451 208 F CB 0.226 39.369 39.000 0.239 0.000 1.103 208 F HN 0.130 nan 8.300 nan 0.000 0.569 209 H N -1.699 117.618 119.070 0.412 0.000 2.980 209 H HA 0.642 5.199 4.556 0.001 0.000 0.367 209 H C -0.286 175.080 175.328 0.064 0.000 1.206 209 H CA -0.425 55.647 56.048 0.040 0.000 1.126 209 H CB 1.861 31.687 29.762 0.107 0.000 1.838 209 H HN 0.034 nan 8.280 nan 0.000 0.552 210 G N -0.120 108.414 108.800 -0.443 0.000 2.523 210 G HA2 0.429 4.390 3.960 0.001 0.000 0.291 210 G HA3 0.429 4.390 3.960 0.001 0.000 0.291 210 G C 0.193 174.990 174.900 -0.172 0.000 1.450 210 G CA -0.168 44.904 45.100 -0.045 0.000 0.790 210 G HN 0.807 nan 8.290 nan 0.000 0.496 211 A N 0.244 123.310 122.820 0.410 0.000 2.009 211 A HA -0.130 4.190 4.320 0.001 0.000 0.222 211 A C 1.895 179.510 177.584 0.051 0.000 1.175 211 A CA 2.422 54.638 52.037 0.299 0.000 0.651 211 A CB -1.043 18.140 19.000 0.305 0.000 0.815 211 A HN 1.349 nan 8.150 nan 0.000 0.459 212 W N -0.708 120.634 121.300 0.070 0.000 2.782 212 W HA -0.021 4.639 4.660 0.000 0.000 0.248 212 W C 0.869 177.356 176.519 -0.054 0.000 1.265 212 W CA 0.681 58.029 57.345 0.006 0.000 1.316 212 W CB -0.833 28.630 29.460 0.004 0.000 1.140 212 W HN 0.381 nan 8.180 nan 0.000 0.665 213 R N -0.062 120.213 120.500 -0.375 0.000 2.509 213 R HA 0.228 4.568 4.340 0.001 0.000 0.297 213 R C 1.793 177.932 176.300 -0.269 0.000 0.951 213 R CA 0.330 56.185 56.100 -0.409 0.000 1.103 213 R CB 0.203 29.981 30.300 -0.870 0.000 1.283 213 R HN 0.150 nan 8.270 nan 0.000 0.534 214 G N 1.849 110.525 108.800 -0.207 0.000 2.196 214 G HA2 -0.346 3.614 3.960 0.001 0.000 0.268 214 G HA3 -0.346 3.614 3.960 0.001 0.000 0.268 214 G C 0.302 175.057 174.900 -0.240 0.000 0.975 214 G CA 1.151 46.149 45.100 -0.169 0.000 0.648 214 G HN 0.473 nan 8.290 nan 0.000 0.538 215 T N -2.424 111.927 114.554 -0.338 0.000 2.883 215 T HA 0.690 5.041 4.350 0.001 0.000 0.301 215 T C 0.014 174.266 174.700 -0.747 0.000 1.158 215 T CA 0.367 62.211 62.100 -0.426 0.000 1.007 215 T CB 1.740 70.427 68.868 -0.301 0.000 1.186 215 T HN 1.251 nan 8.240 nan 0.000 0.499 216 T N -0.855 113.100 114.554 -0.997 0.000 2.919 216 T HA 0.604 4.954 4.350 0.001 0.000 0.302 216 T C 0.500 174.401 174.700 -1.333 0.000 1.031 216 T CA -0.189 60.950 62.100 -1.602 0.000 1.127 216 T CB 0.404 68.034 68.868 -2.063 0.000 0.952 216 T HN 1.459 nan 8.240 nan 0.000 0.540 217 G N 1.022 109.049 108.800 -1.287 0.000 2.752 217 G HA2 0.351 4.311 3.960 0.001 0.000 0.298 217 G HA3 0.351 4.311 3.960 0.001 0.000 0.298 217 G C -1.374 173.432 174.900 -0.158 0.000 1.434 217 G CA -0.851 43.562 45.100 -1.146 0.000 1.004 217 G HN 0.970 nan 8.290 nan 0.000 0.560 218 H N 1.034 120.149 119.070 0.075 0.000 2.848 218 H HA 0.081 4.637 4.556 0.001 0.000 0.317 218 H C 1.494 177.002 175.328 0.300 0.000 1.046 218 H CA 0.640 56.868 56.048 0.300 0.000 1.470 218 H CB 1.012 30.893 29.762 0.198 0.000 1.483 218 H HN 0.838 nan 8.280 nan 0.000 0.548 219 H N 1.458 120.694 119.070 0.277 0.000 2.555 219 H HA 0.117 4.673 4.556 0.001 0.000 0.269 219 H C 0.230 175.871 175.328 0.521 0.000 0.988 219 H CA 0.459 56.745 56.048 0.396 0.000 1.178 219 H CB 0.580 30.498 29.762 0.260 0.000 1.373 219 H HN 0.244 nan 8.280 nan 0.000 0.588 220 S N 1.667 117.497 115.700 0.218 0.000 2.539 220 S HA 0.236 4.707 4.470 0.001 0.000 0.185 220 S C -2.920 171.726 174.600 0.077 0.000 1.181 220 S CA -1.177 57.119 58.200 0.160 0.000 1.216 220 S CB 0.207 63.274 63.200 -0.221 0.000 1.476 220 S HN 0.273 nan 8.310 nan 0.000 0.395 221 P HA 0.180 nan 4.420 nan 0.000 0.277 221 P C 0.819 177.965 177.300 -0.255 0.000 1.240 221 P CA -0.582 62.382 63.100 -0.226 0.000 0.798 221 P CB 1.145 32.758 31.700 -0.145 0.000 0.979 222 L N 2.404 123.431 121.223 -0.327 0.000 2.068 222 L HA 0.204 4.544 4.340 0.001 0.000 0.204 222 L C 0.478 176.852 176.870 -0.827 0.000 1.076 222 L CA 1.744 56.225 54.840 -0.598 0.000 0.753 222 L CB -0.717 40.971 42.059 -0.618 0.000 0.910 222 L HN 0.253 nan 8.230 nan 0.000 0.439 223 F N -2.031 117.790 119.950 -0.215 0.000 2.639 223 F HA 0.419 4.947 4.527 0.001 0.000 0.339 223 F C 1.638 177.347 175.800 -0.151 0.000 1.071 223 F CA -0.732 57.168 58.000 -0.167 0.000 0.994 223 F CB 0.691 39.621 39.000 -0.116 0.000 1.341 223 F HN -0.308 nan 8.300 nan 0.000 0.498 224 R N 0.693 121.246 120.500 0.089 0.000 2.081 224 R HA 0.192 4.532 4.340 0.001 0.000 0.235 224 R C 0.865 177.155 176.300 -0.017 0.000 1.131 224 R CA 1.429 57.513 56.100 -0.026 0.000 0.960 224 R CB -0.545 29.723 30.300 -0.054 0.000 0.856 224 R HN 1.016 nan 8.270 nan 0.000 0.436 225 G N 0.108 108.917 108.800 0.015 0.000 2.584 225 G HA2 -0.369 3.591 3.960 0.001 0.000 0.229 225 G HA3 -0.369 3.591 3.960 0.001 0.000 0.229 225 G C -0.987 173.894 174.900 -0.033 0.000 1.320 225 G CA 0.090 45.185 45.100 -0.008 0.000 0.891 225 G HN 0.560 nan 8.290 nan 0.000 0.573 226 Q N 0.304 120.085 119.800 -0.032 0.000 2.520 226 Q HA 0.006 4.347 4.340 0.001 0.000 0.320 226 Q C 1.549 177.516 176.000 -0.054 0.000 1.104 226 Q CA 0.968 56.747 55.803 -0.039 0.000 1.062 226 Q CB 0.260 28.978 28.738 -0.033 0.000 1.005 226 Q HN 0.607 nan 8.270 nan 0.000 0.390 227 E N 3.601 123.766 120.200 -0.057 0.000 2.209 227 E HA -0.258 4.093 4.350 0.001 0.000 0.196 227 E C 0.409 176.966 176.600 -0.072 0.000 0.993 227 E CA 1.482 57.840 56.400 -0.069 0.000 0.819 227 E CB 0.341 30.004 29.700 -0.061 0.000 0.745 227 E HN 0.729 nan 8.360 nan 0.000 0.477 228 D N -0.201 120.162 120.400 -0.061 0.000 2.097 228 D HA -0.047 4.593 4.640 0.001 0.000 0.197 228 D C 1.062 177.321 176.300 -0.069 0.000 0.984 228 D CA 1.547 55.512 54.000 -0.060 0.000 0.826 228 D CB -0.121 40.649 40.800 -0.049 0.000 0.973 228 D HN 0.192 nan 8.370 nan 0.000 0.460 229 A N -0.175 122.602 122.820 -0.071 0.000 2.476 229 A HA 0.368 4.689 4.320 0.001 0.000 0.263 229 A C 0.188 177.716 177.584 -0.093 0.000 1.342 229 A CA -0.032 51.955 52.037 -0.084 0.000 0.926 229 A CB -0.347 18.602 19.000 -0.084 0.000 1.019 229 A HN 0.151 nan 8.150 nan 0.000 0.515 230 S N -1.062 114.581 115.700 -0.094 0.000 2.541 230 S HA 0.680 5.150 4.470 0.001 0.000 0.280 230 S C -1.844 172.687 174.600 -0.116 0.000 1.112 230 S CA -0.838 57.301 58.200 -0.101 0.000 0.925 230 S CB 2.161 65.293 63.200 -0.115 0.000 1.067 230 S HN 0.094 nan 8.310 nan 0.000 0.479 231 P HA 0.203 nan 4.420 nan 0.000 0.212 231 P C -0.301 176.889 177.300 -0.184 0.000 1.171 231 P CA 0.611 63.641 63.100 -0.116 0.000 0.892 231 P CB -0.472 31.179 31.700 -0.082 0.000 0.769 232 D N -0.125 120.155 120.400 -0.199 0.000 2.361 232 D HA 0.120 4.761 4.640 0.001 0.000 0.239 232 D C 1.257 177.208 176.300 -0.582 0.000 1.200 232 D CA 0.313 54.090 54.000 -0.371 0.000 0.915 232 D CB 0.595 41.272 40.800 -0.206 0.000 1.170 232 D HN 0.045 nan 8.370 nan 0.000 0.444 233 R N 0.195 119.989 120.500 -1.177 0.000 2.509 233 R HA 0.164 4.505 4.340 0.001 0.000 0.297 233 R C 0.295 175.918 176.300 -1.129 0.000 0.951 233 R CA 0.060 55.540 56.100 -1.032 0.000 1.103 233 R CB 0.444 30.088 30.300 -1.094 0.000 1.283 233 R HN 0.363 nan 8.270 nan 0.000 0.534 234 F N -0.938 118.666 119.950 -0.577 0.000 2.746 234 F HA 0.298 4.826 4.527 0.001 0.000 0.313 234 F C 0.932 176.534 175.800 -0.330 0.000 1.095 234 F CA -0.459 57.092 58.000 -0.748 0.000 1.224 234 F CB 0.366 38.837 39.000 -0.881 0.000 1.060 234 F HN -0.307 nan 8.300 nan 0.000 0.584 235 S N 2.334 117.917 115.700 -0.195 0.000 4.069 235 S HA 0.222 4.693 4.470 0.001 0.000 0.192 235 S C -0.316 173.762 174.600 -0.870 0.000 1.441 235 S CA -0.279 57.741 58.200 -0.301 0.000 0.994 235 S CB -1.582 61.645 63.200 0.045 0.000 1.456 235 S HN 0.603 nan 8.310 nan 0.000 0.458 236 N N -2.437 115.526 118.700 -1.227 0.000 2.710 236 N HA 0.267 5.007 4.740 0.001 0.000 0.257 236 N C 0.392 175.477 175.510 -0.707 0.000 1.327 236 N CA -0.846 51.621 53.050 -0.972 0.000 0.861 236 N CB 0.168 38.416 38.487 -0.398 0.000 1.532 236 N HN -0.184 nan 8.380 nan 0.000 0.499 237 T N -0.534 113.795 114.554 -0.374 0.000 2.635 237 T HA -0.237 4.114 4.350 0.001 0.000 0.267 237 T C 1.005 175.599 174.700 -0.178 0.000 1.040 237 T CA 2.160 64.184 62.100 -0.127 0.000 1.156 237 T CB -0.692 68.049 68.868 -0.213 0.000 0.863 237 T HN 0.806 nan 8.240 nan 0.000 0.430 238 D N -0.152 120.008 120.400 -0.401 0.000 2.133 238 D HA -0.197 4.444 4.640 0.001 0.000 0.192 238 D C 1.876 178.208 176.300 0.054 0.000 1.001 238 D CA 1.393 55.248 54.000 -0.242 0.000 0.844 238 D CB -0.379 40.266 40.800 -0.259 0.000 0.944 238 D HN 0.501 nan 8.370 nan 0.000 0.447 239 Y N 0.697 120.988 120.300 -0.015 0.000 2.097 239 Y HA -0.170 4.380 4.550 0.001 0.000 0.282 239 Y C 2.296 178.285 175.900 0.148 0.000 1.152 239 Y CA 2.286 60.434 58.100 0.080 0.000 1.136 239 Y CB -0.882 37.614 38.460 0.059 0.000 0.975 239 Y HN 0.061 nan 8.280 nan 0.000 0.498 240 A N -0.381 122.541 122.820 0.169 0.000 1.892 240 A HA -0.222 4.099 4.320 0.001 0.000 0.218 240 A C 2.372 180.021 177.584 0.109 0.000 1.188 240 A CA 2.433 54.590 52.037 0.201 0.000 0.631 240 A CB -1.476 17.749 19.000 0.374 0.000 0.822 240 A HN 0.377 nan 8.150 nan 0.000 0.447 241 V N -0.159 119.824 119.914 0.115 0.000 2.233 241 V HA -0.218 3.902 4.120 0.001 0.000 0.247 241 V C 2.869 179.001 176.094 0.063 0.000 1.050 241 V CA 2.206 64.578 62.300 0.121 0.000 1.010 241 V CB -1.573 30.384 31.823 0.224 0.000 0.637 241 V HN 0.634 nan 8.190 nan 0.000 0.444 242 G N -1.826 107.000 108.800 0.044 0.000 2.440 242 G HA2 -0.346 3.614 3.960 0.001 0.000 0.218 242 G HA3 -0.346 3.614 3.960 0.001 0.000 0.218 242 G C 1.561 176.438 174.900 -0.038 0.000 1.154 242 G CA 1.240 46.343 45.100 0.004 0.000 0.767 242 G HN 0.516 nan 8.290 nan 0.000 0.552 243 Y N 0.885 120.997 120.300 -0.314 0.000 2.128 243 Y HA -0.073 4.477 4.550 0.001 0.000 0.284 243 Y C 2.963 178.792 175.900 -0.119 0.000 1.154 243 Y CA 1.525 59.447 58.100 -0.298 0.000 1.149 243 Y CB -0.243 37.941 38.460 -0.460 0.000 0.976 243 Y HN 0.092 nan 8.280 nan 0.000 0.505 244 M N -0.790 118.783 119.600 -0.045 0.000 2.108 244 M HA -0.262 4.218 4.480 0.001 0.000 0.261 244 M C 2.215 178.458 176.300 -0.094 0.000 1.066 244 M CA 1.678 56.932 55.300 -0.077 0.000 1.107 244 M CB -0.754 31.855 32.600 0.016 0.000 1.356 244 M HN 0.347 nan 8.290 nan 0.000 0.406 245 L N -0.768 120.421 121.223 -0.057 0.000 2.017 245 L HA -0.228 4.112 4.340 0.001 0.000 0.208 245 L C 2.666 179.491 176.870 -0.075 0.000 1.073 245 L CA 1.369 56.181 54.840 -0.047 0.000 0.745 245 L CB -0.696 41.350 42.059 -0.023 0.000 0.894 245 L HN 0.313 nan 8.230 nan 0.000 0.432 246 R N 0.627 121.066 120.500 -0.102 0.000 2.120 246 R HA -0.134 4.206 4.340 0.001 0.000 0.234 246 R C 2.176 178.379 176.300 -0.162 0.000 1.123 246 R CA 1.126 57.160 56.100 -0.110 0.000 0.975 246 R CB -0.174 30.069 30.300 -0.094 0.000 0.866 246 R HN 0.334 nan 8.270 nan 0.000 0.446 247 L N -0.540 120.533 121.223 -0.250 0.000 2.456 247 L HA 0.060 4.400 4.340 0.001 0.000 0.224 247 L C 1.092 177.884 176.870 -0.130 0.000 1.148 247 L CA 0.994 55.689 54.840 -0.243 0.000 0.825 247 L CB 0.116 41.981 42.059 -0.324 0.000 0.937 247 L HN 0.699 nan 8.230 nan 0.000 0.450 248 G N -0.765 107.976 108.800 -0.099 0.000 2.151 248 G HA2 -0.119 3.841 3.960 0.001 0.000 0.140 248 G HA3 -0.119 3.841 3.960 0.001 0.000 0.140 248 G C 0.157 175.027 174.900 -0.050 0.000 1.020 248 G CA -0.246 44.815 45.100 -0.065 0.000 0.688 248 G HN 0.358 nan 8.290 nan 0.000 0.500 249 A N 1.099 123.890 122.820 -0.048 0.000 2.343 249 A HA 0.724 5.044 4.320 0.001 0.000 0.305 249 A C -1.795 175.780 177.584 -0.015 0.000 1.308 249 A CA -1.213 50.808 52.037 -0.028 0.000 0.949 249 A CB 0.230 19.218 19.000 -0.020 0.000 1.148 249 A HN 0.108 nan 8.150 nan 0.000 0.545 250 P HA 0.066 nan 4.420 nan 0.000 0.261 250 P C 1.016 178.324 177.300 0.013 0.000 1.183 250 P CA 0.670 63.769 63.100 -0.001 0.000 0.761 250 P CB 0.918 32.618 31.700 -0.001 0.000 0.785 251 A N 3.685 126.511 122.820 0.011 0.000 1.978 251 A HA -0.205 4.115 4.320 0.001 0.000 0.220 251 A C 2.062 179.669 177.584 0.038 0.000 1.170 251 A CA 2.197 54.246 52.037 0.021 0.000 0.636 251 A CB -1.456 17.551 19.000 0.011 0.000 0.810 251 A HN 0.591 nan 8.150 nan 0.000 0.448 252 S N -0.909 114.811 115.700 0.033 0.000 2.507 252 S HA -0.021 4.450 4.470 0.001 0.000 0.235 252 S C 1.347 175.980 174.600 0.056 0.000 0.988 252 S CA 1.263 59.487 58.200 0.040 0.000 0.944 252 S CB -0.126 63.089 63.200 0.025 0.000 0.762 252 S HN 0.623 nan 8.310 nan 0.000 0.526 253 K N -0.103 120.334 120.400 0.062 0.000 2.374 253 K HA 0.347 4.667 4.320 0.001 0.000 0.202 253 K C -0.741 175.930 176.600 0.118 0.000 1.040 253 K CA -0.254 56.092 56.287 0.098 0.000 1.085 253 K CB 0.421 32.968 32.500 0.079 0.000 0.873 253 K HN 0.250 nan 8.250 nan 0.000 0.539 254 L N 1.865 123.139 121.223 0.086 0.000 2.272 254 L HA 0.267 4.607 4.340 0.001 0.000 0.289 254 L C -0.873 176.048 176.870 0.085 0.000 1.032 254 L CA -0.599 54.295 54.840 0.090 0.000 0.810 254 L CB 1.442 43.540 42.059 0.064 0.000 1.205 254 L HN -0.252 nan 8.230 nan 0.000 0.422 255 V N 6.009 125.989 119.914 0.109 0.000 2.398 255 V HA 0.413 4.533 4.120 0.001 0.000 0.286 255 V C 0.254 176.416 176.094 0.113 0.000 1.026 255 V CA -0.580 61.766 62.300 0.077 0.000 0.868 255 V CB 1.445 33.292 31.823 0.041 0.000 0.982 255 V HN 0.818 nan 8.190 nan 0.000 0.443 256 M N 4.027 123.687 119.600 0.099 0.000 2.108 256 M HA 0.524 5.005 4.480 0.001 0.000 0.354 256 M C 0.652 177.045 176.300 0.156 0.000 1.229 256 M CA -0.187 55.187 55.300 0.123 0.000 1.081 256 M CB 0.629 33.302 32.600 0.120 0.000 1.606 256 M HN 0.853 nan 8.290 nan 0.000 0.467 257 G N 6.314 115.226 108.800 0.187 0.000 2.378 257 G HA2 0.496 4.456 3.960 0.001 0.000 0.255 257 G HA3 0.496 4.456 3.960 0.001 0.000 0.255 257 G C -0.703 174.399 174.900 0.336 0.000 1.270 257 G CA -0.513 44.770 45.100 0.304 0.000 0.876 257 G HN 0.800 nan 8.290 nan 0.000 0.521 258 I N 4.375 125.153 120.570 0.346 0.000 2.466 258 I HA 0.321 4.492 4.170 0.001 0.000 0.289 258 I C -2.177 174.084 176.117 0.240 0.000 1.026 258 I CA -2.324 59.123 61.300 0.246 0.000 1.078 258 I CB 3.182 41.265 38.000 0.138 0.000 1.249 258 I HN 0.325 nan 8.210 nan 0.000 0.429 259 P HA 0.187 nan 4.420 nan 0.000 0.288 259 P C 0.133 177.432 177.300 -0.002 0.000 1.267 259 P CA -0.310 62.755 63.100 -0.058 0.000 0.815 259 P CB 1.460 32.862 31.700 -0.496 0.000 0.989 260 T N -0.643 114.001 114.554 0.151 0.000 3.176 260 T HA 0.364 4.714 4.350 0.001 0.000 0.263 260 T C 0.249 175.101 174.700 0.253 0.000 1.021 260 T CA -0.359 61.829 62.100 0.146 0.000 0.905 260 T CB -0.986 67.984 68.868 0.169 0.000 1.057 260 T HN 0.384 nan 8.240 nan 0.000 0.558 261 F N -0.745 119.284 119.950 0.133 0.000 2.603 261 F HA 0.922 5.449 4.527 0.001 0.000 0.317 261 F C -0.104 175.774 175.800 0.130 0.000 1.066 261 F CA -1.770 56.279 58.000 0.081 0.000 0.941 261 F CB 1.046 40.059 39.000 0.022 0.000 1.291 261 F HN 0.070 nan 8.300 nan 0.000 0.472 262 G N 0.909 109.750 108.800 0.067 0.000 2.511 262 G HA2 0.628 4.588 3.960 0.001 0.000 0.318 262 G HA3 0.628 4.588 3.960 0.001 0.000 0.318 262 G C -1.445 173.342 174.900 -0.188 0.000 1.210 262 G CA -1.254 43.810 45.100 -0.060 0.000 0.969 262 G HN 0.567 nan 8.290 nan 0.000 0.484 263 R N 0.424 120.711 120.500 -0.355 0.000 2.338 263 R HA 0.515 4.855 4.340 0.001 0.000 0.317 263 R C 0.056 176.073 176.300 -0.472 0.000 0.968 263 R CA -0.473 55.395 56.100 -0.386 0.000 0.849 263 R CB 1.313 31.382 30.300 -0.385 0.000 1.128 263 R HN 0.708 nan 8.270 nan 0.000 0.448 264 S N 2.075 117.451 115.700 -0.541 0.000 2.681 264 S HA 0.824 5.294 4.470 0.001 0.000 0.299 264 S C -0.471 173.663 174.600 -0.777 0.000 1.113 264 S CA -0.585 57.307 58.200 -0.512 0.000 1.013 264 S CB 1.358 64.388 63.200 -0.282 0.000 1.076 264 S HN 0.330 nan 8.310 nan 0.000 0.534 265 F N -0.817 119.215 119.950 0.137 0.000 2.626 265 F HA 0.518 5.045 4.527 0.001 0.000 0.311 265 F C 0.049 175.909 175.800 0.101 0.000 1.088 265 F CA -0.835 57.216 58.000 0.084 0.000 0.949 265 F CB 2.064 41.072 39.000 0.014 0.000 1.322 265 F HN 0.490 nan 8.300 nan 0.000 0.461 266 T N 3.550 118.260 114.554 0.260 0.000 2.801 266 T HA 0.504 4.854 4.350 0.001 0.000 0.306 266 T C 0.046 174.829 174.700 0.139 0.000 1.020 266 T CA -0.519 61.688 62.100 0.178 0.000 0.948 266 T CB 0.039 68.980 68.868 0.123 0.000 0.962 266 T HN 0.299 nan 8.240 nan 0.000 0.465 267 L N 1.925 123.236 121.223 0.147 0.000 2.499 267 L HA 0.255 4.595 4.340 0.001 0.000 0.281 267 L C 1.380 178.279 176.870 0.048 0.000 1.234 267 L CA -0.236 54.650 54.840 0.076 0.000 0.839 267 L CB 0.217 42.348 42.059 0.119 0.000 1.104 267 L HN 0.716 nan 8.230 nan 0.000 0.500 268 A N 0.708 123.532 122.820 0.007 0.000 2.419 268 A HA 0.297 4.618 4.320 0.001 0.000 0.233 268 A C 0.674 178.262 177.584 0.006 0.000 1.217 268 A CA 0.544 52.584 52.037 0.006 0.000 0.944 268 A CB 0.205 19.196 19.000 -0.015 0.000 1.025 268 A HN 0.767 nan 8.150 nan 0.000 0.524 269 S N -1.487 114.217 115.700 0.007 0.000 2.973 269 S HA 0.407 4.878 4.470 0.001 0.000 0.317 269 S C 0.807 175.424 174.600 0.029 0.000 1.196 269 S CA 0.537 58.743 58.200 0.010 0.000 0.894 269 S CB 0.492 63.687 63.200 -0.009 0.000 1.292 269 S HN 0.658 nan 8.310 nan 0.000 0.614 270 S N -0.705 115.012 115.700 0.028 0.000 2.548 270 S HA 0.242 4.713 4.470 0.001 0.000 0.215 270 S C 0.118 174.748 174.600 0.051 0.000 0.976 270 S CA -0.276 57.952 58.200 0.046 0.000 0.908 270 S CB -0.681 62.542 63.200 0.038 0.000 0.781 270 S HN 0.670 nan 8.310 nan 0.000 0.519 271 E N 2.175 122.390 120.200 0.025 0.000 2.324 271 E HA 0.211 4.561 4.350 0.001 0.000 0.271 271 E C 0.495 177.119 176.600 0.040 0.000 1.028 271 E CA 0.367 56.774 56.400 0.013 0.000 0.890 271 E CB 0.776 30.454 29.700 -0.037 0.000 1.004 271 E HN 0.553 nan 8.360 nan 0.000 0.431 272 T N -0.594 114.019 114.554 0.098 0.000 3.111 272 T HA 0.259 4.610 4.350 0.001 0.000 0.284 272 T C 0.721 175.601 174.700 0.301 0.000 0.983 272 T CA -0.325 61.925 62.100 0.250 0.000 0.900 272 T CB 0.570 69.651 68.868 0.355 0.000 1.132 272 T HN 0.364 nan 8.240 nan 0.000 0.531 273 G N 1.137 109.987 108.800 0.084 0.000 2.543 273 G HA2 0.523 4.483 3.960 0.001 0.000 0.290 273 G HA3 0.523 4.483 3.960 0.001 0.000 0.290 273 G C -0.436 174.365 174.900 -0.164 0.000 1.310 273 G CA -0.630 44.494 45.100 0.041 0.000 1.025 273 G HN 0.303 nan 8.290 nan 0.000 0.502 274 V N 0.673 120.498 119.914 -0.149 0.000 2.529 274 V HA 0.428 4.549 4.120 0.001 0.000 0.292 274 V C 1.498 177.410 176.094 -0.304 0.000 1.028 274 V CA 1.769 63.911 62.300 -0.264 0.000 1.074 274 V CB 0.324 32.084 31.823 -0.104 0.000 0.958 274 V HN 1.769 nan 8.190 nan 0.000 0.481 275 G N 3.778 112.305 108.800 -0.456 0.000 2.176 275 G HA2 -0.096 3.865 3.960 0.001 0.000 0.232 275 G HA3 -0.096 3.865 3.960 0.001 0.000 0.232 275 G C 0.439 175.135 174.900 -0.339 0.000 0.986 275 G CA 0.128 45.016 45.100 -0.354 0.000 0.643 275 G HN 1.446 nan 8.290 nan 0.000 0.522 276 A N 0.770 123.349 122.820 -0.403 0.000 2.448 276 A HA 0.620 4.940 4.320 0.001 0.000 0.239 276 A C -1.547 175.842 177.584 -0.324 0.000 1.080 276 A CA -0.232 51.617 52.037 -0.312 0.000 0.779 276 A CB 0.064 18.886 19.000 -0.297 0.000 1.026 276 A HN 0.213 nan 8.150 nan 0.000 0.499 277 P HA 0.385 nan 4.420 nan 0.000 0.271 277 P C -0.530 176.666 177.300 -0.173 0.000 1.216 277 P CA 0.161 63.155 63.100 -0.177 0.000 0.776 277 P CB 0.495 32.130 31.700 -0.108 0.000 0.881 278 I N -1.360 119.112 120.570 -0.163 0.000 3.002 278 I HA 0.581 4.751 4.170 0.001 0.000 0.310 278 I C 0.494 176.587 176.117 -0.039 0.000 1.087 278 I CA -0.831 60.408 61.300 -0.102 0.000 1.017 278 I CB 2.568 40.481 38.000 -0.145 0.000 1.226 278 I HN 0.203 nan 8.210 nan 0.000 0.443 279 S N 1.325 117.033 115.700 0.013 0.000 2.539 279 S HA 0.714 5.184 4.470 0.001 0.000 0.221 279 S C 0.596 175.225 174.600 0.049 0.000 0.987 279 S CA 0.148 58.363 58.200 0.025 0.000 0.929 279 S CB -0.021 63.199 63.200 0.033 0.000 0.832 279 S HN 1.623 nan 8.310 nan 0.000 0.492 280 G N 1.519 110.366 108.800 0.079 0.000 2.352 280 G HA2 0.292 4.253 3.960 0.001 0.000 0.283 280 G HA3 0.292 4.253 3.960 0.001 0.000 0.283 280 G C -3.480 171.524 174.900 0.173 0.000 1.308 280 G CA -0.576 44.590 45.100 0.111 0.000 0.892 280 G HN 0.114 nan 8.290 nan 0.000 0.504 281 P HA 0.388 nan 4.420 nan 0.000 0.271 281 P C 0.804 178.141 177.300 0.063 0.000 1.233 281 P CA 0.696 63.856 63.100 0.099 0.000 0.789 281 P CB 0.497 32.232 31.700 0.058 0.000 0.951 282 G N 0.554 109.344 108.800 -0.017 0.000 2.599 282 G HA2 0.348 4.308 3.960 0.001 0.000 0.264 282 G HA3 0.348 4.308 3.960 0.001 0.000 0.264 282 G C 0.154 175.054 174.900 -0.000 0.000 1.200 282 G CA -0.878 44.221 45.100 -0.002 0.000 0.896 282 G HN 0.440 nan 8.290 nan 0.000 0.536 283 I N 1.547 122.129 120.570 0.020 0.000 2.648 283 I HA 0.061 4.231 4.170 0.001 0.000 0.284 283 I C -1.693 174.424 176.117 -0.001 0.000 1.153 283 I CA -1.176 60.139 61.300 0.025 0.000 1.426 283 I CB 0.991 39.023 38.000 0.053 0.000 1.381 283 I HN 0.220 nan 8.210 nan 0.000 0.571 284 P HA 0.024 nan 4.420 nan 0.000 0.267 284 P C 0.051 177.351 177.300 -0.000 0.000 1.200 284 P CA -0.121 62.978 63.100 -0.002 0.000 0.772 284 P CB 0.444 32.149 31.700 0.008 0.000 0.855 285 G N 1.671 110.469 108.800 -0.004 0.000 2.503 285 G HA2 0.037 3.997 3.960 0.001 0.000 0.257 285 G HA3 0.037 3.997 3.960 0.001 0.000 0.257 285 G C 0.929 175.839 174.900 0.015 0.000 1.214 285 G CA -0.486 44.623 45.100 0.014 0.000 0.839 285 G HN 0.520 nan 8.290 nan 0.000 0.559 286 R N 0.652 121.140 120.500 -0.019 0.000 2.105 286 R HA -0.091 4.250 4.340 0.001 0.000 0.239 286 R C 1.379 177.507 176.300 -0.286 0.000 1.135 286 R CA 1.623 57.600 56.100 -0.204 0.000 0.967 286 R CB -0.178 29.894 30.300 -0.380 0.000 0.861 286 R HN 0.586 nan 8.270 nan 0.000 0.442 287 F N -0.928 119.102 119.950 0.132 0.000 2.437 287 F HA 0.070 4.598 4.527 0.001 0.000 0.288 287 F C 2.514 178.398 175.800 0.140 0.000 1.085 287 F CA 1.037 59.142 58.000 0.175 0.000 1.430 287 F CB -0.241 38.942 39.000 0.305 0.000 1.120 287 F HN 0.056 nan 8.300 nan 0.000 0.556 288 T N -2.537 112.169 114.554 0.254 0.000 3.067 288 T HA 0.009 4.359 4.350 0.001 0.000 0.261 288 T C 0.795 175.561 174.700 0.110 0.000 1.110 288 T CA -0.057 62.138 62.100 0.160 0.000 1.113 288 T CB -0.539 68.368 68.868 0.065 0.000 0.917 288 T HN 0.128 nan 8.240 nan 0.000 0.499 289 K N 1.703 122.152 120.400 0.082 0.000 3.540 289 K HA -0.197 4.123 4.320 0.001 0.000 0.274 289 K C -0.302 176.319 176.600 0.036 0.000 0.890 289 K CA 0.683 57.000 56.287 0.050 0.000 0.701 289 K CB -1.305 31.230 32.500 0.058 0.000 1.523 289 K HN 0.739 nan 8.250 nan 0.000 0.450 290 E N 0.217 120.428 120.200 0.019 0.000 2.361 290 E HA 0.381 4.731 4.350 0.001 0.000 0.270 290 E C -0.826 175.767 176.600 -0.011 0.000 0.911 290 E CA -0.378 56.025 56.400 0.004 0.000 0.818 290 E CB 1.217 30.915 29.700 -0.003 0.000 1.332 290 E HN 0.365 nan 8.360 nan 0.000 0.402 291 A N 2.544 125.361 122.820 -0.004 0.000 2.584 291 A HA 0.378 4.699 4.320 0.001 0.000 0.239 291 A C 1.321 178.888 177.584 -0.028 0.000 1.043 291 A CA 1.294 53.326 52.037 -0.008 0.000 0.756 291 A CB -0.373 18.635 19.000 0.013 0.000 0.963 291 A HN 1.239 nan 8.150 nan 0.000 0.511 292 G N 1.907 110.668 108.800 -0.065 0.000 2.176 292 G HA2 -0.160 3.801 3.960 0.001 0.000 0.253 292 G HA3 -0.160 3.801 3.960 0.001 0.000 0.253 292 G C 0.328 175.146 174.900 -0.137 0.000 0.979 292 G CA 0.572 45.596 45.100 -0.128 0.000 0.641 292 G HN 1.374 nan 8.290 nan 0.000 0.530 293 T N 0.576 115.075 114.554 -0.091 0.000 2.876 293 T HA 0.719 5.070 4.350 0.001 0.000 0.289 293 T C -0.484 174.175 174.700 -0.068 0.000 1.014 293 T CA -0.393 61.671 62.100 -0.060 0.000 0.986 293 T CB 2.013 70.847 68.868 -0.058 0.000 1.021 293 T HN 0.429 nan 8.240 nan 0.000 0.458 294 L N 2.079 123.271 121.223 -0.050 0.000 2.505 294 L HA 0.670 5.010 4.340 0.001 0.000 0.266 294 L C 0.133 176.948 176.870 -0.091 0.000 0.954 294 L CA -1.210 53.562 54.840 -0.112 0.000 0.852 294 L CB 1.795 43.737 42.059 -0.194 0.000 1.282 294 L HN 0.763 nan 8.230 nan 0.000 0.403 295 A N 1.407 124.079 122.820 -0.246 0.000 2.366 295 A HA 0.127 4.447 4.320 0.001 0.000 0.249 295 A C 0.493 177.897 177.584 -0.301 0.000 1.084 295 A CA 0.148 51.980 52.037 -0.341 0.000 0.794 295 A CB 0.136 18.572 19.000 -0.939 0.000 1.034 295 A HN 0.764 nan 8.150 nan 0.000 0.491 296 Y N 1.437 121.607 120.300 -0.217 0.000 2.207 296 Y HA -0.326 4.224 4.550 0.001 0.000 0.287 296 Y C 2.003 177.814 175.900 -0.148 0.000 1.156 296 Y CA 2.811 60.840 58.100 -0.119 0.000 1.182 296 Y CB -0.687 37.788 38.460 0.024 0.000 0.979 296 Y HN 0.825 nan 8.280 nan 0.000 0.521 297 Y N -1.019 119.117 120.300 -0.272 0.000 2.352 297 Y HA -0.013 4.537 4.550 0.001 0.000 0.292 297 Y C 1.847 177.475 175.900 -0.454 0.000 1.136 297 Y CA 1.165 58.959 58.100 -0.511 0.000 1.227 297 Y CB -1.203 36.739 38.460 -0.863 0.000 0.991 297 Y HN 0.161 nan 8.280 nan 0.000 0.545 298 E N 0.743 120.670 120.200 -0.454 0.000 2.158 298 E HA -0.046 4.305 4.350 0.001 0.000 0.191 298 E C 2.060 178.599 176.600 -0.101 0.000 0.982 298 E CA 1.048 57.364 56.400 -0.141 0.000 0.823 298 E CB -0.130 29.463 29.700 -0.178 0.000 0.766 298 E HN 0.563 nan 8.360 nan 0.000 0.468 299 I N 0.610 121.026 120.570 -0.257 0.000 2.315 299 I HA -0.276 3.895 4.170 0.001 0.000 0.248 299 I C 2.238 178.221 176.117 -0.224 0.000 1.117 299 I CA 0.497 61.626 61.300 -0.286 0.000 1.404 299 I CB -0.198 37.498 38.000 -0.507 0.000 1.071 299 I HN 0.235 nan 8.210 nan 0.000 0.419 300 c N 0.572 118.978 118.600 -0.324 0.000 2.411 300 c HA -0.172 4.398 4.570 0.001 0.000 0.279 300 c C 2.406 176.482 174.090 -0.023 0.000 1.288 300 c CA 0.811 57.013 56.329 -0.211 0.000 1.764 300 c CB -1.006 41.372 42.510 -0.221 0.000 1.974 300 c HN 0.516 nan 8.230 nan 0.000 0.498 301 D N -0.172 120.272 120.400 0.072 0.000 2.084 301 D HA -0.092 4.549 4.640 0.001 0.000 0.196 301 D C 1.775 178.129 176.300 0.090 0.000 0.985 301 D CA 0.925 55.001 54.000 0.126 0.000 0.826 301 D CB -0.539 40.397 40.800 0.226 0.000 0.978 301 D HN 0.444 nan 8.370 nan 0.000 0.456 302 F N 1.490 121.412 119.950 -0.046 0.000 2.120 302 F HA -0.181 4.346 4.527 0.000 0.000 0.300 302 F C 2.061 177.823 175.800 -0.064 0.000 1.095 302 F CA 1.181 59.147 58.000 -0.057 0.000 1.249 302 F CB -0.287 38.654 39.000 -0.097 0.000 0.995 302 F HN -0.071 nan 8.300 nan 0.000 0.480 303 L N 0.196 121.415 121.223 -0.007 0.000 2.349 303 L HA -0.163 4.177 4.340 0.001 0.000 0.220 303 L C 0.881 177.675 176.870 -0.126 0.000 1.130 303 L CA 0.659 55.452 54.840 -0.078 0.000 0.791 303 L CB -0.711 41.329 42.059 -0.032 0.000 0.918 303 L HN -0.040 nan 8.230 nan 0.000 0.444 304 R N 0.908 121.340 120.500 -0.114 0.000 2.402 304 R HA 0.166 4.506 4.340 0.001 0.000 0.331 304 R C 1.048 177.263 176.300 -0.143 0.000 1.040 304 R CA 0.674 56.716 56.100 -0.096 0.000 0.980 304 R CB -0.086 30.180 30.300 -0.057 0.000 0.967 304 R HN 0.325 nan 8.270 nan 0.000 0.440 305 G N 1.350 110.077 108.800 -0.122 0.000 2.141 305 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 305 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 305 G C 0.065 174.865 174.900 -0.167 0.000 0.982 305 G CA 0.048 45.074 45.100 -0.124 0.000 0.662 305 G HN 0.801 nan 8.290 nan 0.000 0.527 306 A N -0.683 122.011 122.820 -0.209 0.000 2.299 306 A HA 0.910 5.231 4.320 0.001 0.000 0.332 306 A C 0.239 177.746 177.584 -0.128 0.000 1.131 306 A CA 0.336 52.237 52.037 -0.227 0.000 0.844 306 A CB 1.247 19.998 19.000 -0.414 0.000 1.251 306 A HN 0.677 nan 8.150 nan 0.000 0.486 307 T N 0.966 115.464 114.554 -0.094 0.000 2.795 307 T HA 0.505 4.855 4.350 0.001 0.000 0.282 307 T C -0.500 174.042 174.700 -0.263 0.000 0.980 307 T CA -0.216 61.783 62.100 -0.169 0.000 1.012 307 T CB 1.060 69.850 68.868 -0.130 0.000 0.936 307 T HN 0.411 nan 8.240 nan 0.000 0.457 308 V N 5.129 124.833 119.914 -0.349 0.000 2.398 308 V HA 0.363 4.483 4.120 0.001 0.000 0.286 308 V C -0.282 175.444 176.094 -0.614 0.000 1.026 308 V CA -0.784 61.315 62.300 -0.336 0.000 0.868 308 V CB 0.987 32.746 31.823 -0.107 0.000 0.982 308 V HN 0.833 nan 8.190 nan 0.000 0.443 309 H N 4.613 123.364 119.070 -0.532 0.000 2.547 309 H HA 0.490 5.046 4.556 0.001 0.000 0.342 309 H C -0.392 174.680 175.328 -0.426 0.000 1.048 309 H CA -0.864 54.854 56.048 -0.550 0.000 1.204 309 H CB 1.892 31.122 29.762 -0.886 0.000 1.493 309 H HN 0.410 nan 8.280 nan 0.000 0.511 310 R N 3.004 123.451 120.500 -0.089 0.000 2.267 310 R HA 0.258 4.598 4.340 0.001 0.000 0.319 310 R C 0.183 176.503 176.300 0.033 0.000 1.067 310 R CA -0.495 55.578 56.100 -0.045 0.000 0.936 310 R CB 0.549 30.831 30.300 -0.030 0.000 1.006 310 R HN 0.556 nan 8.270 nan 0.000 0.452 311 I N 5.534 126.146 120.570 0.070 0.000 2.347 311 I HA 0.069 4.240 4.170 0.001 0.000 0.294 311 I C 0.835 176.984 176.117 0.054 0.000 1.090 311 I CA -0.219 61.157 61.300 0.127 0.000 1.314 311 I CB 0.273 38.377 38.000 0.173 0.000 1.423 311 I HN 0.276 nan 8.210 nan 0.000 0.503 312 L N 6.268 127.521 121.223 0.049 0.000 2.514 312 L HA 0.083 4.423 4.340 0.001 0.000 0.280 312 L C 1.540 178.417 176.870 0.013 0.000 1.223 312 L CA 0.890 55.743 54.840 0.021 0.000 0.864 312 L CB 0.193 42.262 42.059 0.016 0.000 1.118 312 L HN 0.972 nan 8.230 nan 0.000 0.494 313 G N 1.455 110.254 108.800 -0.002 0.000 2.417 313 G HA2 -0.316 3.644 3.960 0.001 0.000 0.233 313 G HA3 -0.316 3.644 3.960 0.001 0.000 0.233 313 G C 0.900 175.839 174.900 0.065 0.000 1.103 313 G CA 0.432 45.526 45.100 -0.010 0.000 0.647 313 G HN 0.642 nan 8.290 nan 0.000 0.512 314 Q N -0.258 119.571 119.800 0.047 0.000 2.402 314 Q HA 0.155 4.495 4.340 0.001 0.000 0.206 314 Q C 1.073 177.068 176.000 -0.008 0.000 0.919 314 Q CA 0.706 56.524 55.803 0.024 0.000 0.923 314 Q CB 0.268 28.973 28.738 -0.055 0.000 1.048 314 Q HN 0.625 nan 8.270 nan 0.000 0.515 315 Q N -0.687 119.120 119.800 0.012 0.000 2.481 315 Q HA -0.149 4.192 4.340 0.001 0.000 0.258 315 Q C -0.365 175.573 176.000 -0.103 0.000 0.961 315 Q CA 1.145 56.944 55.803 -0.008 0.000 1.121 315 Q CB -2.445 26.336 28.738 0.072 0.000 1.503 315 Q HN 0.348 nan 8.270 nan 0.000 0.544 316 V N -3.513 116.291 119.914 -0.183 0.000 3.040 316 V HA 0.930 5.050 4.120 0.001 0.000 0.312 316 V C -2.590 173.396 176.094 -0.179 0.000 1.115 316 V CA -2.190 59.939 62.300 -0.285 0.000 0.998 316 V CB 2.661 34.049 31.823 -0.724 0.000 1.042 316 V HN -0.106 nan 8.190 nan 0.000 0.433 317 P HA 0.591 nan 4.420 nan 0.000 0.287 317 P C -2.118 175.090 177.300 -0.153 0.000 1.290 317 P CA -0.475 62.501 63.100 -0.208 0.000 0.889 317 P CB 1.943 33.443 31.700 -0.333 0.000 1.190 318 Y N -1.370 118.841 120.300 -0.148 0.000 2.524 318 Y HA 0.826 5.376 4.550 0.001 0.000 0.347 318 Y C -1.626 174.215 175.900 -0.098 0.000 1.005 318 Y CA -1.617 56.327 58.100 -0.260 0.000 1.025 318 Y CB 1.017 39.050 38.460 -0.712 0.000 1.275 318 Y HN 0.573 nan 8.280 nan 0.000 0.460 319 A N 2.032 124.954 122.820 0.170 0.000 2.355 319 A HA 0.824 5.145 4.320 0.001 0.000 0.324 319 A C -0.815 176.921 177.584 0.254 0.000 1.117 319 A CA -0.629 51.532 52.037 0.206 0.000 0.785 319 A CB 1.722 20.947 19.000 0.374 0.000 1.254 319 A HN 0.952 nan 8.150 nan 0.000 0.453 320 T N 0.545 115.269 114.554 0.283 0.000 2.933 320 T HA 0.637 4.988 4.350 0.001 0.000 0.305 320 T C -1.316 173.514 174.700 0.217 0.000 1.092 320 T CA -0.543 61.773 62.100 0.360 0.000 1.008 320 T CB 0.895 70.005 68.868 0.404 0.000 1.102 320 T HN 0.786 nan 8.240 nan 0.000 0.469 321 K N 2.926 123.459 120.400 0.222 0.000 2.571 321 K HA 0.537 4.857 4.320 0.001 0.000 0.252 321 K C 0.501 177.171 176.600 0.116 0.000 0.956 321 K CA 0.200 56.484 56.287 -0.004 0.000 0.822 321 K CB 1.067 33.305 32.500 -0.437 0.000 1.286 321 K HN 1.059 nan 8.250 nan 0.000 0.439 322 G N 3.411 112.267 108.800 0.094 0.000 2.574 322 G HA2 -0.389 3.572 3.960 0.001 0.000 0.286 322 G HA3 -0.389 3.572 3.960 0.001 0.000 0.286 322 G C 0.072 175.072 174.900 0.167 0.000 1.212 322 G CA 0.584 45.752 45.100 0.112 0.000 0.979 322 G HN 0.884 nan 8.290 nan 0.000 0.557 323 N N 1.196 119.996 118.700 0.168 0.000 2.322 323 N HA 0.158 4.898 4.740 0.001 0.000 0.216 323 N C 0.215 175.868 175.510 0.239 0.000 1.144 323 N CA 0.530 53.688 53.050 0.179 0.000 0.830 323 N CB 0.441 39.005 38.487 0.128 0.000 1.034 323 N HN 0.594 nan 8.380 nan 0.000 0.484 324 Q N 0.046 120.040 119.800 0.323 0.000 2.309 324 Q HA 0.348 4.688 4.340 0.001 0.000 0.264 324 Q C -1.506 174.807 176.000 0.521 0.000 1.008 324 Q CA -0.315 55.719 55.803 0.385 0.000 0.853 324 Q CB 2.115 31.119 28.738 0.445 0.000 1.314 324 Q HN 0.440 nan 8.270 nan 0.000 0.448 325 W N 2.096 123.521 121.300 0.208 0.000 3.097 325 W HA 0.564 5.224 4.660 0.000 0.000 0.335 325 W C -1.657 174.935 176.519 0.121 0.000 1.114 325 W CA -0.690 56.805 57.345 0.251 0.000 1.231 325 W CB 1.304 30.919 29.460 0.257 0.000 1.388 325 W HN 0.355 nan 8.180 nan 0.000 0.485 326 V N 5.972 125.905 119.914 0.032 0.000 2.733 326 V HA 0.853 4.973 4.120 0.001 0.000 0.306 326 V C -0.507 175.566 176.094 -0.034 0.000 1.084 326 V CA -0.426 61.861 62.300 -0.022 0.000 0.905 326 V CB 1.627 33.275 31.823 -0.291 0.000 1.010 326 V HN 0.713 nan 8.190 nan 0.000 0.424 327 G N 5.905 114.746 108.800 0.068 0.000 2.335 327 G HA2 0.656 4.617 3.960 0.001 0.000 0.316 327 G HA3 0.656 4.617 3.960 0.001 0.000 0.316 327 G C -1.175 173.676 174.900 -0.083 0.000 1.129 327 G CA -0.123 44.898 45.100 -0.132 0.000 0.899 327 G HN 1.262 nan 8.290 nan 0.000 0.448 328 Y N -0.585 119.641 120.300 -0.123 0.000 2.896 328 Y HA 0.721 5.272 4.550 0.001 0.000 0.317 328 Y C -1.185 174.843 175.900 0.213 0.000 1.444 328 Y CA -1.873 56.258 58.100 0.051 0.000 1.084 328 Y CB 1.019 39.532 38.460 0.090 0.000 1.382 328 Y HN 0.310 nan 8.280 nan 0.000 0.471 329 D N 0.939 121.429 120.400 0.151 0.000 2.498 329 D HA 0.331 4.971 4.640 0.001 0.000 0.247 329 D C -1.470 174.857 176.300 0.045 0.000 1.070 329 D CA -0.129 53.873 54.000 0.003 0.000 0.842 329 D CB 2.208 43.003 40.800 -0.008 0.000 1.361 329 D HN 0.724 nan 8.370 nan 0.000 0.484 330 D N -0.027 120.365 120.400 -0.015 0.000 2.654 330 D HA 0.142 4.783 4.640 0.001 0.000 0.255 330 D C 0.892 177.173 176.300 -0.031 0.000 1.101 330 D CA -0.449 53.571 54.000 0.034 0.000 1.116 330 D CB 0.634 41.586 40.800 0.253 0.000 1.348 330 D HN 0.037 nan 8.370 nan 0.000 0.609 331 Q N -0.533 119.273 119.800 0.011 0.000 2.152 331 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 331 Q C 1.696 177.704 176.000 0.014 0.000 0.985 331 Q CA 2.012 57.824 55.803 0.015 0.000 0.863 331 Q CB -0.052 28.720 28.738 0.055 0.000 0.904 331 Q HN 0.656 nan 8.270 nan 0.000 0.422 332 E N -0.363 119.848 120.200 0.020 0.000 2.047 332 E HA -0.180 4.170 4.350 0.001 0.000 0.191 332 E C 2.005 178.599 176.600 -0.009 0.000 0.987 332 E CA 1.354 57.759 56.400 0.009 0.000 0.799 332 E CB 0.075 29.780 29.700 0.008 0.000 0.752 332 E HN 0.431 nan 8.360 nan 0.000 0.449 333 S N 0.404 116.085 115.700 -0.031 0.000 2.368 333 S HA -0.145 4.325 4.470 0.001 0.000 0.224 333 S C 2.288 176.864 174.600 -0.039 0.000 1.029 333 S CA 1.358 59.527 58.200 -0.051 0.000 0.988 333 S CB -0.908 62.236 63.200 -0.094 0.000 0.838 333 S HN 0.277 nan 8.310 nan 0.000 0.462 334 V N 0.450 120.344 119.914 -0.033 0.000 2.594 334 V HA -0.054 4.066 4.120 0.001 0.000 0.253 334 V C 2.472 178.562 176.094 -0.006 0.000 1.069 334 V CA 2.008 64.296 62.300 -0.020 0.000 1.082 334 V CB -1.144 30.667 31.823 -0.020 0.000 0.680 334 V HN 0.447 nan 8.190 nan 0.000 0.469 335 K N 0.928 121.328 120.400 -0.001 0.000 2.026 335 K HA -0.121 4.200 4.320 0.001 0.000 0.208 335 K C 2.401 179.012 176.600 0.018 0.000 1.048 335 K CA 1.805 58.097 56.287 0.009 0.000 0.929 335 K CB -0.297 32.212 32.500 0.015 0.000 0.713 335 K HN 0.579 nan 8.250 nan 0.000 0.439 336 S N 0.946 116.658 115.700 0.020 0.000 2.368 336 S HA -0.119 4.352 4.470 0.001 0.000 0.225 336 S C 1.660 176.292 174.600 0.054 0.000 1.030 336 S CA 1.285 59.512 58.200 0.045 0.000 0.999 336 S CB -0.153 63.071 63.200 0.041 0.000 0.844 336 S HN 0.309 nan 8.310 nan 0.000 0.459 337 K N 0.725 121.131 120.400 0.010 0.000 2.097 337 K HA -0.041 4.279 4.320 0.001 0.000 0.206 337 K C 2.030 178.667 176.600 0.062 0.000 1.049 337 K CA 1.122 57.414 56.287 0.009 0.000 0.933 337 K CB -0.355 32.128 32.500 -0.027 0.000 0.717 337 K HN 0.185 nan 8.250 nan 0.000 0.442 338 V N 1.178 121.105 119.914 0.020 0.000 2.358 338 V HA -0.251 3.870 4.120 0.001 0.000 0.246 338 V C 2.407 178.487 176.094 -0.025 0.000 1.047 338 V CA 1.741 64.024 62.300 -0.027 0.000 1.035 338 V CB -0.443 31.351 31.823 -0.048 0.000 0.658 338 V HN 0.300 nan 8.190 nan 0.000 0.452 339 Q N -0.257 119.557 119.800 0.023 0.000 2.045 339 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 339 Q C 2.087 178.123 176.000 0.060 0.000 0.991 339 Q CA 2.533 58.359 55.803 0.039 0.000 0.851 339 Q CB -0.717 28.064 28.738 0.072 0.000 0.911 339 Q HN 0.724 nan 8.270 nan 0.000 0.418 340 Y N 0.598 120.892 120.300 -0.010 0.000 2.097 340 Y HA -0.285 4.265 4.550 0.001 0.000 0.282 340 Y C 1.854 177.738 175.900 -0.027 0.000 1.152 340 Y CA 2.119 60.217 58.100 -0.003 0.000 1.136 340 Y CB -0.577 37.848 38.460 -0.058 0.000 0.975 340 Y HN 0.333 nan 8.280 nan 0.000 0.498 341 L N 0.007 121.233 121.223 0.006 0.000 2.131 341 L HA -0.098 4.243 4.340 0.001 0.000 0.210 341 L C 1.920 178.688 176.870 -0.169 0.000 1.092 341 L CA 1.899 56.677 54.840 -0.102 0.000 0.759 341 L CB -1.021 41.020 42.059 -0.030 0.000 0.903 341 L HN 0.024 nan 8.230 nan 0.000 0.435 342 K N 0.029 120.326 120.400 -0.171 0.000 2.062 342 K HA -0.101 4.220 4.320 0.001 0.000 0.205 342 K C 1.787 178.358 176.600 -0.049 0.000 1.051 342 K CA 1.367 57.582 56.287 -0.120 0.000 0.941 342 K CB -0.308 32.124 32.500 -0.113 0.000 0.719 342 K HN 0.343 nan 8.250 nan 0.000 0.440 343 D N 0.412 120.759 120.400 -0.088 0.000 2.218 343 D HA -0.126 4.515 4.640 0.001 0.000 0.204 343 D C 1.693 177.916 176.300 -0.129 0.000 0.976 343 D CA 0.905 54.855 54.000 -0.083 0.000 0.853 343 D CB 0.076 40.828 40.800 -0.079 0.000 0.939 343 D HN 0.024 nan 8.370 nan 0.000 0.481 344 R N 0.156 120.525 120.500 -0.218 0.000 2.297 344 R HA 0.107 4.447 4.340 0.001 0.000 0.197 344 R C 0.285 176.536 176.300 -0.082 0.000 0.943 344 R CA 0.048 56.024 56.100 -0.208 0.000 1.038 344 R CB 0.046 30.131 30.300 -0.358 0.000 0.957 344 R HN 0.302 nan 8.270 nan 0.000 0.484 345 Q N 0.648 120.434 119.800 -0.023 0.000 2.478 345 Q HA -0.167 4.173 4.340 0.001 0.000 0.286 345 Q C -0.681 175.364 176.000 0.076 0.000 1.299 345 Q CA 0.349 56.189 55.803 0.062 0.000 0.826 345 Q CB -1.744 27.015 28.738 0.035 0.000 1.199 345 Q HN 0.282 nan 8.270 nan 0.000 0.451 346 L N -1.273 119.988 121.223 0.063 0.000 2.468 346 L HA 0.403 4.743 4.340 0.001 0.000 0.254 346 L C 1.677 178.636 176.870 0.149 0.000 1.171 346 L CA 0.330 55.210 54.840 0.066 0.000 0.809 346 L CB 0.229 42.302 42.059 0.023 0.000 1.155 346 L HN 0.279 nan 8.230 nan 0.000 0.473 347 A N 0.594 123.480 122.820 0.110 0.000 2.019 347 A HA 0.293 4.614 4.320 0.001 0.000 0.219 347 A C 0.971 178.658 177.584 0.171 0.000 1.164 347 A CA 1.510 53.619 52.037 0.120 0.000 0.644 347 A CB -0.465 18.559 19.000 0.040 0.000 0.805 347 A HN 1.011 nan 8.150 nan 0.000 0.449 348 G N -3.051 105.796 108.800 0.079 0.000 2.356 348 G HA2 0.560 4.521 3.960 0.001 0.000 0.266 348 G HA3 0.560 4.521 3.960 0.001 0.000 0.266 348 G C -0.778 174.104 174.900 -0.030 0.000 1.312 348 G CA -0.170 44.931 45.100 0.002 0.000 0.922 348 G HN 1.278 nan 8.290 nan 0.000 0.480 349 A N -0.416 122.388 122.820 -0.026 0.000 2.356 349 A HA 0.870 5.191 4.320 0.001 0.000 0.323 349 A C -0.183 177.434 177.584 0.054 0.000 1.119 349 A CA -0.458 51.593 52.037 0.024 0.000 0.790 349 A CB 1.817 20.829 19.000 0.021 0.000 1.273 349 A HN 1.502 nan 8.150 nan 0.000 0.452 350 M N 2.404 122.086 119.600 0.136 0.000 2.393 350 M HA 0.606 5.087 4.480 0.001 0.000 0.316 350 M C -2.039 174.442 176.300 0.301 0.000 1.087 350 M CA -0.556 54.875 55.300 0.219 0.000 0.937 350 M CB 1.444 34.233 32.600 0.314 0.000 1.668 350 M HN 0.393 nan 8.290 nan 0.000 0.438 351 V N 5.402 125.506 119.914 0.317 0.000 2.495 351 V HA 0.524 4.645 4.120 0.001 0.000 0.298 351 V C -1.264 175.096 176.094 0.443 0.000 1.031 351 V CA -0.567 61.926 62.300 0.322 0.000 0.871 351 V CB 2.109 34.045 31.823 0.190 0.000 0.988 351 V HN 0.867 nan 8.190 nan 0.000 0.432 352 W N 5.958 127.405 121.300 0.245 0.000 2.543 352 W HA 0.791 5.451 4.660 0.001 0.000 0.318 352 W C -0.760 175.861 176.519 0.171 0.000 1.002 352 W CA -0.536 56.914 57.345 0.176 0.000 1.302 352 W CB 1.675 31.181 29.460 0.076 0.000 1.299 352 W HN 0.709 nan 8.180 nan 0.000 0.424 353 A N 4.760 127.462 122.820 -0.197 0.000 2.566 353 A HA 0.507 4.828 4.320 0.001 0.000 0.292 353 A C 0.283 177.780 177.584 -0.144 0.000 1.112 353 A CA -0.658 51.097 52.037 -0.470 0.000 0.707 353 A CB 1.448 19.687 19.000 -1.269 0.000 1.302 353 A HN 0.596 nan 8.150 nan 0.000 0.409 354 L N -0.112 121.065 121.223 -0.076 0.000 2.127 354 L HA -0.186 4.155 4.340 0.001 0.000 0.211 354 L C 1.634 178.614 176.870 0.183 0.000 1.089 354 L CA 2.105 57.032 54.840 0.146 0.000 0.757 354 L CB -0.412 41.722 42.059 0.125 0.000 0.899 354 L HN 0.955 nan 8.230 nan 0.000 0.434 355 D N -1.030 119.319 120.400 -0.084 0.000 2.349 355 D HA -0.075 4.566 4.640 0.001 0.000 0.224 355 D C 1.685 178.017 176.300 0.053 0.000 1.029 355 D CA 0.525 54.407 54.000 -0.197 0.000 0.879 355 D CB -0.104 40.418 40.800 -0.463 0.000 0.906 355 D HN 0.308 nan 8.370 nan 0.000 0.528 356 L N -0.770 120.501 121.223 0.080 0.000 2.609 356 L HA 0.201 4.542 4.340 0.001 0.000 0.230 356 L C 0.906 177.918 176.870 0.237 0.000 1.087 356 L CA -0.257 54.652 54.840 0.115 0.000 0.874 356 L CB 0.150 42.243 42.059 0.055 0.000 1.114 356 L HN -0.022 nan 8.230 nan 0.000 0.488 357 D N 0.527 121.109 120.400 0.304 0.000 2.398 357 D HA -0.045 4.595 4.640 0.001 0.000 0.247 357 D C -0.284 176.235 176.300 0.365 0.000 1.227 357 D CA -0.124 54.080 54.000 0.341 0.000 0.980 357 D CB 0.973 41.980 40.800 0.345 0.000 1.106 357 D HN -0.145 nan 8.370 nan 0.000 0.493 358 D N 0.806 121.372 120.400 0.276 0.000 2.508 358 D HA -0.002 4.639 4.640 0.001 0.000 0.224 358 D C 0.953 177.079 176.300 -0.289 0.000 1.171 358 D CA -0.345 53.675 54.000 0.033 0.000 1.006 358 D CB -0.964 39.900 40.800 0.106 0.000 1.073 358 D HN 0.344 nan 8.370 nan 0.000 0.513 359 F N 0.905 120.542 119.950 -0.521 0.000 2.407 359 F HA -0.027 4.500 4.527 0.001 0.000 0.299 359 F C 1.673 177.120 175.800 -0.588 0.000 1.097 359 F CA 0.489 57.835 58.000 -1.090 0.000 1.422 359 F CB -0.328 38.183 39.000 -0.815 0.000 1.067 359 F HN 0.134 nan 8.300 nan 0.000 0.539 360 Q N 1.202 120.393 119.800 -1.017 0.000 2.187 360 Q HA 0.107 4.447 4.340 0.001 0.000 0.199 360 Q C 2.101 177.923 176.000 -0.297 0.000 0.957 360 Q CA 1.145 56.586 55.803 -0.604 0.000 0.857 360 Q CB -0.597 27.764 28.738 -0.628 0.000 0.929 360 Q HN 0.721 nan 8.270 nan 0.000 0.453 361 G N 1.098 109.752 108.800 -0.244 0.000 2.155 361 G HA2 -0.316 3.644 3.960 0.001 0.000 0.257 361 G HA3 -0.316 3.644 3.960 0.001 0.000 0.257 361 G C 0.934 175.788 174.900 -0.077 0.000 0.983 361 G CA 0.939 45.978 45.100 -0.101 0.000 0.676 361 G HN 0.481 nan 8.290 nan 0.000 0.528 362 S N -1.446 114.184 115.700 -0.117 0.000 2.511 362 S HA 0.434 4.904 4.470 0.001 0.000 0.214 362 S C 1.621 176.065 174.600 -0.259 0.000 0.997 362 S CA 0.713 58.789 58.200 -0.206 0.000 0.908 362 S CB -0.078 62.922 63.200 -0.332 0.000 0.803 362 S HN 0.230 nan 8.310 nan 0.000 0.504 363 F N 1.475 121.318 119.950 -0.178 0.000 2.317 363 F HA 0.235 4.763 4.527 0.001 0.000 0.293 363 F C 2.053 177.797 175.800 -0.092 0.000 1.085 363 F CA -0.051 57.874 58.000 -0.124 0.000 1.390 363 F CB -0.388 38.541 39.000 -0.117 0.000 1.077 363 F HN 0.272 nan 8.300 nan 0.000 0.517 364 c N 0.220 118.882 118.600 0.102 0.000 2.754 364 c HA 0.634 5.204 4.570 0.001 0.000 0.276 364 c C 1.313 175.425 174.090 0.036 0.000 1.264 364 c CA -0.142 56.213 56.329 0.043 0.000 1.700 364 c CB -1.511 41.032 42.510 0.054 0.000 1.885 364 c HN 0.719 nan 8.230 nan 0.000 0.607 365 G N 1.187 109.994 108.800 0.012 0.000 2.741 365 G HA2 -0.026 3.934 3.960 0.001 0.000 0.222 365 G HA3 -0.026 3.934 3.960 0.001 0.000 0.222 365 G C 0.137 175.047 174.900 0.017 0.000 1.364 365 G CA 0.241 45.341 45.100 0.001 0.000 0.866 365 G HN 0.391 nan 8.290 nan 0.000 0.555 366 Q N -1.120 118.688 119.800 0.014 0.000 2.305 366 Q HA -0.219 4.122 4.340 0.001 0.000 0.203 366 Q C 0.974 176.985 176.000 0.018 0.000 0.663 366 Q CA 2.258 58.075 55.803 0.023 0.000 1.389 366 Q CB -2.127 26.638 28.738 0.044 0.000 1.566 366 Q HN 1.737 nan 8.270 nan 0.000 0.755 367 D N -1.471 118.931 120.400 0.003 0.000 3.059 367 D HA -0.220 4.420 4.640 0.001 0.000 0.222 367 D C 0.165 176.472 176.300 0.013 0.000 1.185 367 D CA 1.276 55.272 54.000 -0.006 0.000 0.904 367 D CB -0.893 39.902 40.800 -0.008 0.000 1.122 367 D HN 0.387 nan 8.370 nan 0.000 0.410 368 L N 1.015 122.258 121.223 0.034 0.000 2.305 368 L HA 0.274 4.614 4.340 0.001 0.000 0.281 368 L C 0.478 177.386 176.870 0.064 0.000 1.085 368 L CA -0.099 54.778 54.840 0.062 0.000 0.813 368 L CB 0.735 42.842 42.059 0.080 0.000 1.157 368 L HN -0.122 nan 8.230 nan 0.000 0.436 369 R N 4.330 124.885 120.500 0.091 0.000 2.457 369 R HA 0.373 4.714 4.340 0.001 0.000 0.284 369 R C -0.555 175.878 176.300 0.222 0.000 1.024 369 R CA -0.638 55.497 56.100 0.058 0.000 1.025 369 R CB 0.406 30.770 30.300 0.107 0.000 1.063 369 R HN 0.631 nan 8.270 nan 0.000 0.493 370 F N 0.662 120.696 119.950 0.140 0.000 2.943 370 F HA -0.183 4.344 4.527 0.001 0.000 0.258 370 F C -1.270 174.601 175.800 0.119 0.000 0.995 370 F CA -0.114 57.973 58.000 0.145 0.000 0.896 370 F CB -1.162 37.912 39.000 0.123 0.000 0.821 370 F HN 0.573 nan 8.300 nan 0.000 0.828 371 P HA -0.219 nan 4.420 nan 0.000 0.215 371 P C 1.826 179.200 177.300 0.123 0.000 1.157 371 P CA 1.745 64.956 63.100 0.185 0.000 0.874 371 P CB 0.245 32.082 31.700 0.228 0.000 0.790 372 L N -0.787 120.474 121.223 0.064 0.000 2.027 372 L HA -0.106 4.235 4.340 0.001 0.000 0.206 372 L C 2.714 179.613 176.870 0.048 0.000 1.074 372 L CA 2.137 56.953 54.840 -0.040 0.000 0.745 372 L CB -1.711 40.227 42.059 -0.202 0.000 0.898 372 L HN 0.029 nan 8.230 nan 0.000 0.433 373 T N -0.750 113.879 114.554 0.126 0.000 2.746 373 T HA -0.134 4.217 4.350 0.001 0.000 0.267 373 T C 1.769 176.526 174.700 0.095 0.000 1.039 373 T CA 1.164 63.334 62.100 0.118 0.000 1.142 373 T CB -0.255 68.702 68.868 0.148 0.000 0.866 373 T HN 0.257 nan 8.240 nan 0.000 0.444 374 N N 1.232 120.011 118.700 0.131 0.000 2.166 374 N HA -0.004 4.736 4.740 0.001 0.000 0.186 374 N C 2.152 177.708 175.510 0.075 0.000 1.019 374 N CA 1.241 54.354 53.050 0.105 0.000 0.856 374 N CB -0.369 38.200 38.487 0.136 0.000 0.993 374 N HN 0.427 nan 8.380 nan 0.000 0.426 375 A N 1.168 124.030 122.820 0.070 0.000 1.933 375 A HA -0.075 4.246 4.320 0.001 0.000 0.218 375 A C 2.313 179.918 177.584 0.035 0.000 1.175 375 A CA 0.863 52.928 52.037 0.048 0.000 0.628 375 A CB -0.536 18.485 19.000 0.035 0.000 0.814 375 A HN 0.218 nan 8.150 nan 0.000 0.444 376 I N -0.662 119.928 120.570 0.034 0.000 2.252 376 I HA -0.240 3.930 4.170 0.001 0.000 0.245 376 I C 2.547 178.679 176.117 0.024 0.000 1.102 376 I CA 1.748 63.062 61.300 0.023 0.000 1.385 376 I CB -0.262 37.756 38.000 0.030 0.000 1.064 376 I HN 0.391 nan 8.210 nan 0.000 0.414 377 K N 1.081 121.503 120.400 0.038 0.000 2.032 377 K HA -0.239 4.082 4.320 0.001 0.000 0.209 377 K C 1.702 178.328 176.600 0.044 0.000 1.048 377 K CA 2.072 58.385 56.287 0.043 0.000 0.927 377 K CB -0.095 32.434 32.500 0.047 0.000 0.712 377 K HN 0.216 nan 8.250 nan 0.000 0.441 378 D N 0.506 120.932 120.400 0.042 0.000 2.104 378 D HA -0.178 4.462 4.640 0.001 0.000 0.194 378 D C 1.849 178.170 176.300 0.036 0.000 0.994 378 D CA 1.546 55.570 54.000 0.040 0.000 0.830 378 D CB -0.367 40.457 40.800 0.039 0.000 0.959 378 D HN 0.398 nan 8.370 nan 0.000 0.452 379 A N 0.756 123.592 122.820 0.026 0.000 1.940 379 A HA -0.136 4.184 4.320 0.001 0.000 0.219 379 A C 2.430 180.019 177.584 0.008 0.000 1.176 379 A CA 0.943 52.989 52.037 0.015 0.000 0.631 379 A CB -0.797 18.205 19.000 0.003 0.000 0.814 379 A HN 0.214 nan 8.150 nan 0.000 0.446 380 L N -1.140 120.085 121.223 0.005 0.000 2.141 380 L HA -0.166 4.174 4.340 0.001 0.000 0.209 380 L C 2.921 179.873 176.870 0.138 0.000 1.094 380 L CA 1.028 55.876 54.840 0.013 0.000 0.763 380 L CB -0.343 41.733 42.059 0.028 0.000 0.908 380 L HN 0.451 nan 8.230 nan 0.000 0.437 381 A N -0.255 122.626 122.820 0.102 0.000 2.072 381 A HA 0.288 4.608 4.320 0.001 0.000 0.216 381 A C 1.471 179.101 177.584 0.077 0.000 1.156 381 A CA 0.572 52.667 52.037 0.097 0.000 0.701 381 A CB -0.345 18.695 19.000 0.066 0.000 0.816 381 A HN 0.296 nan 8.150 nan 0.000 0.458 382 A N -0.785 122.072 122.820 0.063 0.000 2.433 382 A HA 0.477 4.797 4.320 0.001 0.000 0.250 382 A C 0.990 178.607 177.584 0.055 0.000 1.113 382 A CA 0.816 52.882 52.037 0.049 0.000 0.794 382 A CB -0.609 18.414 19.000 0.038 0.000 1.067 382 A HN 1.163 nan 8.150 nan 0.000 0.510 383 T N 0.000 114.579 114.554 0.042 0.000 3.816 383 T HA 0.000 4.350 4.350 0.001 0.000 0.228 383 T CA 0.000 62.124 62.100 0.040 0.000 1.349 383 T CB 0.000 68.897 68.868 0.048 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658