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 2j58_1_D DATA FIRST_RESID 22 DATA SEQUENCE TIIPGQGLNS LRKNVVELPD SDYDLDKLVN VYPXTPGLID QLRPEPVIAR DATA SEQUENCE SNPQLDNLLK SYEYRIGVGD VLXVTVWDHP ELTTPAGQYR SASDTGNWVN DATA SEQUENCE SDGTIFYPYI GKVQVAGKTV SQVRQDITSR LTTYIESPQV DVSIAAFRSQ DATA SEQUENCE KVYVTGEVAN SGKQAITNIP LTVXDAINAA GGLAADADWR NVVLTHNGKD DATA SEQUENCE TKISLYALXQ KGDLTQNHLL YHGDILFIPS NDDLKVFVXG EVGKQSTLKX DATA SEQUENCE DRSGXTLAEA LGNAEGISQE XSDATGIFVV RQLKGDRTGK IADIYQLNAQ DATA SEQUENCE DASAXVLGTE FQLQPYDIVY VTTAPLVRWN RVISQLVPTI SGVHDXTETV DATA SEQUENCE RYIKR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.699 174.700 -0.001 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 23 I N 1.367 121.936 120.570 -0.001 0.000 3.136 23 I HA 0.348 4.518 4.170 -0.000 0.000 0.262 23 I C 0.368 176.484 176.117 -0.002 0.000 1.132 23 I CA 0.072 61.372 61.300 -0.002 0.000 1.450 23 I CB 0.279 38.278 38.000 -0.002 0.000 1.315 23 I HN 0.485 nan 8.210 nan 0.000 0.460 24 I N 3.231 123.800 120.570 -0.003 0.000 2.371 24 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 24 I C -2.107 174.009 176.117 -0.002 0.000 1.028 24 I CA -1.688 59.610 61.300 -0.003 0.000 1.345 24 I CB 0.128 38.126 38.000 -0.004 0.000 1.407 24 I HN -0.045 nan 8.210 nan 0.000 0.501 25 P HA 0.419 nan 4.420 nan 0.000 0.276 25 P C 0.347 177.646 177.300 -0.001 0.000 1.252 25 P CA 0.162 63.261 63.100 -0.001 0.000 0.802 25 P CB 0.769 32.468 31.700 -0.001 0.000 1.035 26 G N 0.582 109.381 108.800 -0.001 0.000 2.593 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.237 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.237 26 G C -1.150 173.750 174.900 -0.001 0.000 1.312 26 G CA -0.537 44.562 45.100 -0.001 0.000 0.896 26 G HN 0.656 nan 8.290 nan 0.000 0.574 27 Q N -0.797 119.002 119.800 -0.001 0.000 2.433 27 Q HA 0.661 5.001 4.340 -0.000 0.000 0.279 27 Q C 0.247 176.245 176.000 -0.002 0.000 1.105 27 Q CA -0.431 55.371 55.803 -0.001 0.000 0.815 27 Q CB 2.228 30.966 28.738 -0.001 0.000 1.403 27 Q HN 1.306 nan 8.270 nan 0.000 0.435 28 G N 0.180 108.978 108.800 -0.003 0.000 2.866 28 G HA2 0.776 4.736 3.960 -0.000 0.000 0.289 28 G HA3 0.776 4.736 3.960 -0.000 0.000 0.289 28 G C -1.934 172.964 174.900 -0.003 0.000 1.396 28 G CA -0.558 44.540 45.100 -0.003 0.000 0.848 28 G HN 0.441 nan 8.290 nan 0.000 0.515 29 L N 1.294 122.514 121.223 -0.004 0.000 2.676 29 L HA 0.378 4.718 4.340 -0.000 0.000 0.262 29 L C -1.372 175.496 176.870 -0.004 0.000 0.965 29 L CA -0.788 54.050 54.840 -0.004 0.000 0.920 29 L CB 1.661 43.718 42.059 -0.003 0.000 1.260 29 L HN 0.907 nan 8.230 nan 0.000 0.422 30 N N 0.510 119.208 118.700 -0.004 0.000 2.312 30 N HA 0.441 5.181 4.740 -0.000 0.000 0.296 30 N C 0.160 175.668 175.510 -0.003 0.000 1.193 30 N CA -0.266 52.782 53.050 -0.004 0.000 0.773 30 N CB 1.998 40.483 38.487 -0.005 0.000 1.435 30 N HN 0.234 nan 8.380 nan 0.000 0.484 31 S N 0.508 116.206 115.700 -0.003 0.000 2.575 31 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 31 S C 1.340 175.938 174.600 -0.003 0.000 0.966 31 S CA -0.419 57.780 58.200 -0.003 0.000 0.911 31 S CB -0.659 62.540 63.200 -0.002 0.000 0.780 31 S HN 0.566 nan 8.310 nan 0.000 0.514 32 L N 0.903 122.123 121.223 -0.003 0.000 2.051 32 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 32 L C 2.719 179.587 176.870 -0.003 0.000 1.076 32 L CA 1.632 56.470 54.840 -0.004 0.000 0.758 32 L CB -0.229 41.828 42.059 -0.004 0.000 0.890 32 L HN 0.334 nan 8.230 nan 0.000 0.433 33 R N -1.194 119.305 120.500 -0.003 0.000 2.397 33 R HA 0.138 4.478 4.340 -0.000 0.000 0.241 33 R C 0.062 176.361 176.300 -0.002 0.000 0.914 33 R CA -0.133 55.965 56.100 -0.003 0.000 1.071 33 R CB 0.413 30.711 30.300 -0.003 0.000 1.116 33 R HN 0.231 nan 8.270 nan 0.000 0.524 34 K N 1.109 121.508 120.400 -0.002 0.000 2.118 34 K HA 0.092 4.412 4.320 -0.000 0.000 0.264 34 K C -0.111 176.488 176.600 -0.002 0.000 1.000 34 K CA -0.639 55.647 56.287 -0.002 0.000 0.929 34 K CB 0.687 33.186 32.500 -0.002 0.000 1.021 34 K HN -0.202 nan 8.250 nan 0.000 0.463 35 N N 1.676 120.375 118.700 -0.002 0.000 2.406 35 N HA 0.003 4.743 4.740 -0.000 0.000 0.269 35 N C -1.156 174.354 175.510 -0.001 0.000 1.210 35 N CA -0.047 53.002 53.050 -0.001 0.000 0.966 35 N CB 0.228 38.714 38.487 -0.002 0.000 1.293 35 N HN 0.200 nan 8.380 nan 0.000 0.491 36 V N 4.572 124.486 119.914 0.000 0.000 2.427 36 V HA 0.132 4.252 4.120 -0.000 0.000 0.268 36 V C 0.287 176.383 176.094 0.002 0.000 1.046 36 V CA -0.724 61.577 62.300 0.002 0.000 0.970 36 V CB 0.930 32.755 31.823 0.003 0.000 1.001 36 V HN 0.324 nan 8.190 nan 0.000 0.476 37 V N 5.110 125.025 119.914 0.002 0.000 2.583 37 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 37 V C 0.465 176.562 176.094 0.005 0.000 1.051 37 V CA -0.612 61.689 62.300 0.002 0.000 1.010 37 V CB 1.199 33.021 31.823 -0.001 0.000 0.988 37 V HN 0.750 nan 8.190 nan 0.000 0.478 38 E N 4.456 124.659 120.200 0.005 0.000 2.229 38 E HA 0.460 4.810 4.350 -0.000 0.000 0.283 38 E C -0.618 175.986 176.600 0.007 0.000 1.030 38 E CA -0.096 56.309 56.400 0.008 0.000 0.836 38 E CB 1.472 31.176 29.700 0.007 0.000 1.068 38 E HN 0.483 nan 8.360 nan 0.000 0.401 39 L N 4.078 125.309 121.223 0.012 0.000 2.334 39 L HA 0.322 4.661 4.340 -0.000 0.000 0.270 39 L C -1.323 175.555 176.870 0.013 0.000 1.018 39 L CA -2.116 52.729 54.840 0.008 0.000 0.811 39 L CB 1.072 43.134 42.059 0.005 0.000 1.271 39 L HN 0.234 nan 8.230 nan 0.000 0.443 40 P HA -0.182 nan 4.420 nan 0.000 0.216 40 P C 0.348 177.663 177.300 0.024 0.000 1.153 40 P CA 1.246 64.352 63.100 0.011 0.000 0.858 40 P CB 0.042 31.744 31.700 0.004 0.000 0.789 41 D N -2.089 118.328 120.400 0.028 0.000 2.427 41 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 41 D C 1.058 177.435 176.300 0.129 0.000 1.157 41 D CA -0.077 53.962 54.000 0.065 0.000 0.828 41 D CB -0.613 40.209 40.800 0.035 0.000 0.974 41 D HN -0.080 nan 8.370 nan 0.000 0.498 42 S N 1.160 116.915 115.700 0.092 0.000 2.392 42 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 42 S C 1.163 175.839 174.600 0.126 0.000 1.041 42 S CA 1.777 60.043 58.200 0.110 0.000 1.026 42 S CB -0.256 62.976 63.200 0.055 0.000 0.845 42 S HN 0.635 nan 8.310 nan 0.000 0.465 43 D N 0.481 120.932 120.400 0.085 0.000 2.319 43 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 43 D C 0.423 176.731 176.300 0.013 0.000 1.094 43 D CA -0.557 53.458 54.000 0.025 0.000 0.856 43 D CB -1.195 39.611 40.800 0.010 0.000 0.915 43 D HN 0.624 nan 8.370 nan 0.000 0.517 44 Y N 0.117 120.407 120.300 -0.017 0.000 2.811 44 Y HA 0.219 4.769 4.550 -0.000 0.000 0.334 44 Y C -0.104 175.783 175.900 -0.021 0.000 1.247 44 Y CA -0.771 57.318 58.100 -0.018 0.000 1.526 44 Y CB 0.480 38.929 38.460 -0.019 0.000 1.284 44 Y HN -0.201 nan 8.280 nan 0.000 0.586 45 D N 5.552 125.890 120.400 -0.105 0.000 2.472 45 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 45 D C 0.285 176.535 176.300 -0.083 0.000 1.088 45 D CA -0.565 53.334 54.000 -0.168 0.000 0.882 45 D CB 0.999 41.753 40.800 -0.076 0.000 1.037 45 D HN 0.766 nan 8.370 nan 0.000 0.520 46 L N 3.727 124.850 121.223 -0.168 0.000 2.083 46 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 46 L C 1.215 178.086 176.870 0.001 0.000 1.083 46 L CA 1.834 56.689 54.840 0.024 0.000 0.752 46 L CB -0.182 41.883 42.059 0.010 0.000 0.899 46 L HN 0.263 nan 8.230 nan 0.000 0.433 47 D N -0.192 120.180 120.400 -0.048 0.000 2.221 47 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 47 D C 1.774 178.058 176.300 -0.027 0.000 0.982 47 D CA 0.934 54.908 54.000 -0.043 0.000 0.857 47 D CB -0.032 40.736 40.800 -0.054 0.000 0.934 47 D HN 0.348 nan 8.370 nan 0.000 0.475 48 K N -0.070 120.321 120.400 -0.015 0.000 2.426 48 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 48 K C 1.424 178.029 176.600 0.008 0.000 1.028 48 K CA 0.081 56.364 56.287 -0.006 0.000 1.047 48 K CB 0.550 33.048 32.500 -0.002 0.000 0.821 48 K HN 0.270 nan 8.250 nan 0.000 0.513 49 L N 0.815 122.052 121.223 0.023 0.000 2.766 49 L HA 0.143 4.483 4.340 -0.000 0.000 0.242 49 L C 0.392 177.275 176.870 0.022 0.000 1.136 49 L CA -0.303 54.558 54.840 0.035 0.000 0.933 49 L CB 0.665 42.769 42.059 0.075 0.000 1.241 49 L HN -0.196 nan 8.230 nan 0.000 0.522 50 V N -4.065 115.851 119.914 0.002 0.000 2.864 50 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 50 V C -0.713 175.359 176.094 -0.037 0.000 1.073 50 V CA -0.811 61.484 62.300 -0.008 0.000 0.956 50 V CB 2.133 33.947 31.823 -0.016 0.000 1.023 50 V HN -0.004 nan 8.190 nan 0.000 0.435 51 N N 1.403 120.077 118.700 -0.044 0.000 2.430 51 N HA 0.673 5.413 4.740 -0.000 0.000 0.292 51 N C -0.870 174.545 175.510 -0.159 0.000 1.051 51 N CA -0.285 52.682 53.050 -0.138 0.000 0.917 51 N CB 1.970 40.373 38.487 -0.140 0.000 1.164 51 N HN 0.695 nan 8.380 nan 0.000 0.484 52 V N 2.885 122.663 119.914 -0.228 0.000 2.435 52 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 52 V C -0.964 174.969 176.094 -0.267 0.000 1.030 52 V CA -0.565 61.657 62.300 -0.131 0.000 0.881 52 V CB 0.533 32.342 31.823 -0.023 0.000 0.983 52 V HN 0.500 nan 8.190 nan 0.000 0.445 53 Y N 5.568 125.839 120.300 -0.049 0.000 2.361 53 Y HA 0.517 5.067 4.550 -0.000 0.000 0.337 53 Y C -2.037 173.911 175.900 0.080 0.000 0.965 53 Y CA -2.304 55.807 58.100 0.018 0.000 1.091 53 Y CB 2.297 40.780 38.460 0.039 0.000 1.182 53 Y HN 0.472 nan 8.280 nan 0.000 0.450 57 P HA 0.027 nan 4.420 nan 0.000 0.215 57 P C 1.851 179.174 177.300 0.039 0.000 1.153 57 P CA 1.810 64.932 63.100 0.036 0.000 0.853 57 P CB -0.473 31.243 31.700 0.026 0.000 0.788 58 G N 0.216 109.042 108.800 0.044 0.000 2.459 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 58 G C 1.515 176.447 174.900 0.053 0.000 1.183 58 G CA 0.835 45.963 45.100 0.046 0.000 0.776 58 G HN 0.252 nan 8.290 nan 0.000 0.552 59 L N 0.119 121.388 121.223 0.077 0.000 2.042 59 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 59 L C 2.617 179.521 176.870 0.056 0.000 1.076 59 L CA 1.424 56.316 54.840 0.086 0.000 0.749 59 L CB -0.346 41.801 42.059 0.146 0.000 0.893 59 L HN 0.146 nan 8.230 nan 0.000 0.432 60 I N 0.134 120.743 120.570 0.065 0.000 2.127 60 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 60 I C 2.172 178.287 176.117 -0.002 0.000 1.075 60 I CA 1.473 62.797 61.300 0.041 0.000 1.334 60 I CB -0.935 37.097 38.000 0.054 0.000 1.040 60 I HN 0.332 nan 8.210 nan 0.000 0.405 61 D N -0.044 120.361 120.400 0.007 0.000 2.104 61 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 61 D C 2.269 178.561 176.300 -0.013 0.000 0.994 61 D CA 1.160 55.158 54.000 -0.003 0.000 0.830 61 D CB -0.319 40.485 40.800 0.007 0.000 0.959 61 D HN 0.462 nan 8.370 nan 0.000 0.452 62 Q N -0.251 119.546 119.800 -0.005 0.000 2.170 62 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 62 Q C 2.272 178.247 176.000 -0.041 0.000 0.976 62 Q CA 0.723 56.520 55.803 -0.011 0.000 0.858 62 Q CB 0.001 28.744 28.738 0.009 0.000 0.907 62 Q HN 0.319 nan 8.270 nan 0.000 0.433 63 L N -0.210 120.970 121.223 -0.071 0.000 2.446 63 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 63 L C 0.829 177.615 176.870 -0.140 0.000 1.116 63 L CA -0.110 54.649 54.840 -0.135 0.000 0.844 63 L CB 0.017 41.931 42.059 -0.241 0.000 0.970 63 L HN 0.057 nan 8.230 nan 0.000 0.457 64 R N 1.842 122.280 120.500 -0.103 0.000 2.537 64 R HA 0.017 4.357 4.340 -0.000 0.000 0.281 64 R C -2.025 174.231 176.300 -0.073 0.000 0.988 64 R CA -0.927 55.121 56.100 -0.088 0.000 1.077 64 R CB 0.089 30.356 30.300 -0.055 0.000 0.932 64 R HN -0.007 nan 8.270 nan 0.000 0.409 65 P HA 0.110 nan 4.420 nan 0.000 0.281 65 P C -0.846 176.433 177.300 -0.034 0.000 1.249 65 P CA -0.467 62.600 63.100 -0.055 0.000 0.810 65 P CB 0.730 32.393 31.700 -0.062 0.000 1.008 66 E N 1.965 122.150 120.200 -0.025 0.000 2.502 66 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 66 E C -1.790 174.804 176.600 -0.010 0.000 0.974 66 E CA -0.830 55.560 56.400 -0.016 0.000 0.936 66 E CB -0.751 28.940 29.700 -0.014 0.000 0.926 66 E HN 0.356 nan 8.360 nan 0.000 0.459 67 P HA 0.009 nan 4.420 nan 0.000 0.269 67 P C -0.651 176.648 177.300 -0.001 0.000 1.209 67 P CA -0.132 62.970 63.100 0.002 0.000 0.776 67 P CB 0.487 32.186 31.700 -0.002 0.000 0.876 68 V N 4.478 124.397 119.914 0.008 0.000 2.385 68 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 68 V C 0.660 176.723 176.094 -0.052 0.000 1.043 68 V CA -0.247 62.040 62.300 -0.022 0.000 0.906 68 V CB -0.045 31.768 31.823 -0.015 0.000 0.995 68 V HN 0.397 nan 8.190 nan 0.000 0.467 69 I N 2.194 122.731 120.570 -0.054 0.000 2.947 69 I HA 0.942 5.112 4.170 -0.000 0.000 0.314 69 I C 0.486 176.559 176.117 -0.073 0.000 1.028 69 I CA -1.064 60.202 61.300 -0.057 0.000 1.077 69 I CB 1.673 39.650 38.000 -0.039 0.000 1.274 69 I HN 0.516 nan 8.210 nan 0.000 0.485 70 A N 3.106 125.885 122.820 -0.068 0.000 2.477 70 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 70 A C 0.018 177.567 177.584 -0.059 0.000 1.078 70 A CA -0.133 51.862 52.037 -0.070 0.000 0.770 70 A CB 0.029 18.993 19.000 -0.060 0.000 1.011 70 A HN 0.793 nan 8.150 nan 0.000 0.494 71 R N 2.006 122.468 120.500 -0.064 0.000 2.621 71 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 71 R C -0.561 175.703 176.300 -0.059 0.000 0.998 71 R CA -0.552 55.515 56.100 -0.056 0.000 0.895 71 R CB 2.230 32.496 30.300 -0.056 0.000 1.195 71 R HN 0.742 nan 8.270 nan 0.000 0.450 72 S N 1.136 116.806 115.700 -0.050 0.000 2.634 72 S HA 0.162 4.632 4.470 -0.000 0.000 0.261 72 S C 0.160 174.726 174.600 -0.057 0.000 1.271 72 S CA -0.318 57.852 58.200 -0.051 0.000 0.985 72 S CB 0.379 63.555 63.200 -0.040 0.000 0.968 72 S HN 0.524 nan 8.310 nan 0.000 0.568 73 N N 1.044 119.708 118.700 -0.060 0.000 2.750 73 N HA 0.301 5.040 4.740 -0.000 0.000 0.253 73 N C -2.226 173.254 175.510 -0.050 0.000 1.408 73 N CA -1.961 51.049 53.050 -0.066 0.000 0.780 73 N CB 0.959 39.387 38.487 -0.098 0.000 1.191 73 N HN 0.131 nan 8.380 nan 0.000 0.511 74 P HA -0.217 nan 4.420 nan 0.000 0.216 74 P C 1.247 178.536 177.300 -0.018 0.000 1.153 74 P CA 1.454 64.540 63.100 -0.024 0.000 0.858 74 P CB 0.339 32.028 31.700 -0.018 0.000 0.789 75 Q N -0.335 119.455 119.800 -0.018 0.000 2.135 75 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 75 Q C 2.230 178.227 176.000 -0.005 0.000 0.981 75 Q CA 1.217 57.016 55.803 -0.006 0.000 0.856 75 Q CB -1.694 27.043 28.738 -0.002 0.000 0.902 75 Q HN 0.239 nan 8.270 nan 0.000 0.425 76 L N 2.265 123.470 121.223 -0.029 0.000 2.027 76 L HA -0.107 4.232 4.340 -0.000 0.000 0.206 76 L C 1.565 178.420 176.870 -0.026 0.000 1.074 76 L CA 2.093 56.912 54.840 -0.035 0.000 0.745 76 L CB -0.797 41.215 42.059 -0.079 0.000 0.898 76 L HN -0.005 nan 8.230 nan 0.000 0.433 77 D N -0.380 120.002 120.400 -0.030 0.000 2.228 77 D HA -0.190 4.450 4.640 -0.000 0.000 0.203 77 D C 1.820 178.118 176.300 -0.003 0.000 0.988 77 D CA 1.215 55.201 54.000 -0.022 0.000 0.864 77 D CB -0.216 40.569 40.800 -0.025 0.000 0.928 77 D HN 0.434 nan 8.370 nan 0.000 0.469 78 N N -0.081 118.622 118.700 0.006 0.000 2.135 78 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 78 N C 1.610 177.144 175.510 0.041 0.000 1.027 78 N CA 0.281 53.344 53.050 0.021 0.000 0.849 78 N CB -0.263 38.237 38.487 0.021 0.000 1.002 78 N HN 0.003 nan 8.380 nan 0.000 0.425 79 L N 0.816 122.068 121.223 0.049 0.000 2.043 79 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 79 L C 1.900 178.830 176.870 0.100 0.000 1.075 79 L CA 1.319 56.210 54.840 0.085 0.000 0.752 79 L CB -0.995 41.120 42.059 0.094 0.000 0.891 79 L HN 0.263 nan 8.230 nan 0.000 0.432 80 L N -1.194 120.056 121.223 0.046 0.000 2.093 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 80 L C 2.541 179.452 176.870 0.068 0.000 1.085 80 L CA 0.892 55.748 54.840 0.027 0.000 0.755 80 L CB -0.537 41.500 42.059 -0.036 0.000 0.904 80 L HN 0.199 nan 8.230 nan 0.000 0.435 81 K N 0.310 120.741 120.400 0.052 0.000 2.288 81 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 81 K C 1.633 178.274 176.600 0.069 0.000 1.048 81 K CA 1.436 57.753 56.287 0.049 0.000 0.956 81 K CB 0.097 32.615 32.500 0.030 0.000 0.746 81 K HN 0.395 nan 8.250 nan 0.000 0.461 82 S N -0.950 114.803 115.700 0.087 0.000 2.664 82 S HA 0.076 4.546 4.470 -0.000 0.000 0.245 82 S C 0.034 174.696 174.600 0.103 0.000 1.019 82 S CA -0.827 57.421 58.200 0.079 0.000 0.996 82 S CB -0.471 62.762 63.200 0.056 0.000 0.878 82 S HN 0.172 nan 8.310 nan 0.000 0.493 83 Y N 3.172 123.483 120.300 0.019 0.000 2.717 83 Y HA 0.246 4.796 4.550 -0.000 0.000 0.330 83 Y C 0.277 176.202 175.900 0.043 0.000 1.217 83 Y CA 0.447 58.560 58.100 0.022 0.000 1.506 83 Y CB 0.256 38.715 38.460 -0.002 0.000 1.268 83 Y HN 0.389 nan 8.280 nan 0.000 0.561 84 E N 4.663 124.475 120.200 -0.648 0.000 2.340 84 E HA 0.154 4.504 4.350 -0.000 0.000 0.273 84 E C -2.029 174.221 176.600 -0.582 0.000 0.891 84 E CA -1.134 55.000 56.400 -0.444 0.000 0.757 84 E CB 2.068 31.658 29.700 -0.183 0.000 1.231 84 E HN 0.578 nan 8.360 nan 0.000 0.439 85 Y N 1.901 122.005 120.300 -0.327 0.000 2.320 85 Y HA 0.382 4.932 4.550 -0.000 0.000 0.334 85 Y C -0.611 175.264 175.900 -0.041 0.000 1.055 85 Y CA -0.427 57.592 58.100 -0.135 0.000 1.143 85 Y CB 0.838 39.340 38.460 0.071 0.000 1.193 85 Y HN 0.339 nan 8.280 nan 0.000 0.477 86 R N 6.862 126.901 120.500 -0.768 0.000 2.437 86 R HA 0.430 4.770 4.340 -0.000 0.000 0.310 86 R C -0.820 175.034 176.300 -0.744 0.000 0.955 86 R CA -0.974 54.813 56.100 -0.523 0.000 0.851 86 R CB 1.663 31.787 30.300 -0.293 0.000 1.161 86 R HN 0.740 nan 8.270 nan 0.000 0.446 87 I N 1.452 121.816 120.570 -0.345 0.000 2.872 87 I HA 0.011 4.181 4.170 -0.000 0.000 0.291 87 I C 1.137 177.165 176.117 -0.149 0.000 1.216 87 I CA 0.900 62.114 61.300 -0.143 0.000 1.424 87 I CB 0.482 38.480 38.000 -0.003 0.000 1.351 87 I HN 0.687 nan 8.210 nan 0.000 0.592 88 G N 4.066 112.838 108.800 -0.048 0.000 2.658 88 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 88 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 88 G C -1.048 173.845 174.900 -0.012 0.000 1.320 88 G CA -0.698 44.373 45.100 -0.048 0.000 0.933 88 G HN 0.364 nan 8.290 nan 0.000 0.476 89 V N 0.914 120.816 119.914 -0.020 0.000 2.584 89 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 89 V C 1.668 177.742 176.094 -0.033 0.000 1.035 89 V CA 2.298 64.591 62.300 -0.011 0.000 1.172 89 V CB 0.477 32.298 31.823 -0.004 0.000 0.896 89 V HN 2.040 nan 8.190 nan 0.000 0.486 90 G N 3.858 112.618 108.800 -0.067 0.000 2.254 90 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 90 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 90 G C -0.011 174.751 174.900 -0.229 0.000 1.003 90 G CA -0.012 44.983 45.100 -0.174 0.000 0.622 90 G HN 0.663 nan 8.290 nan 0.000 0.507 91 D N 0.470 120.803 120.400 -0.112 0.000 2.400 91 D HA 0.432 5.072 4.640 -0.000 0.000 0.238 91 D C 0.574 176.776 176.300 -0.163 0.000 1.157 91 D CA 0.302 54.231 54.000 -0.118 0.000 0.889 91 D CB 1.583 42.366 40.800 -0.029 0.000 1.199 91 D HN 0.264 nan 8.370 nan 0.000 0.436 92 V N 2.753 122.560 119.914 -0.179 0.000 2.398 92 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 92 V C 0.300 176.356 176.094 -0.064 0.000 1.026 92 V CA -0.803 61.453 62.300 -0.074 0.000 0.868 92 V CB 1.365 33.162 31.823 -0.044 0.000 0.982 92 V HN 0.292 nan 8.190 nan 0.000 0.443 96 T N 4.208 118.711 114.554 -0.085 0.000 2.758 96 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 96 T C -0.284 174.306 174.700 -0.182 0.000 0.981 96 T CA -0.507 61.438 62.100 -0.258 0.000 0.965 96 T CB 1.616 70.143 68.868 -0.567 0.000 0.927 96 T HN 0.451 nan 8.240 nan 0.000 0.448 97 V N 3.988 123.843 119.914 -0.099 0.000 2.326 97 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 97 V C -0.036 176.132 176.094 0.124 0.000 1.015 97 V CA -1.321 61.038 62.300 0.098 0.000 0.823 97 V CB 0.759 32.684 31.823 0.171 0.000 1.009 97 V HN 0.834 nan 8.190 nan 0.000 0.436 98 W N 3.085 124.462 121.300 0.128 0.000 2.223 98 W HA 0.140 4.800 4.660 0.000 0.000 0.334 98 W C 1.018 177.628 176.519 0.151 0.000 1.334 98 W CA 0.677 58.088 57.345 0.110 0.000 1.246 98 W CB 0.376 29.881 29.460 0.075 0.000 1.184 98 W HN 0.867 nan 8.180 nan 0.000 0.563 99 D N 0.222 120.765 120.400 0.240 0.000 3.028 99 D HA -0.223 4.417 4.640 -0.000 0.000 0.207 99 D C -0.533 175.633 176.300 -0.224 0.000 1.100 99 D CA 1.428 55.452 54.000 0.041 0.000 0.995 99 D CB -1.408 39.425 40.800 0.055 0.000 1.108 99 D HN 0.441 nan 8.370 nan 0.000 0.421 100 H N -2.036 117.078 119.070 0.072 0.000 2.380 100 H HA 0.233 4.789 4.556 -0.000 0.000 0.231 100 H C -1.849 173.497 175.328 0.029 0.000 1.415 100 H CA -1.423 54.661 56.048 0.059 0.000 1.433 100 H CB 0.914 30.728 29.762 0.088 0.000 1.544 100 H HN -0.023 nan 8.280 nan 0.000 0.503 101 P HA -0.189 nan 4.420 nan 0.000 0.222 101 P C 1.380 178.703 177.300 0.039 0.000 1.147 101 P CA 1.016 64.129 63.100 0.022 0.000 0.790 101 P CB 0.602 32.302 31.700 -0.001 0.000 0.780 102 E N 0.718 120.958 120.200 0.067 0.000 2.268 102 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 102 E C 1.791 178.429 176.600 0.063 0.000 0.995 102 E CA 0.903 57.342 56.400 0.065 0.000 0.836 102 E CB -0.919 28.833 29.700 0.087 0.000 0.763 102 E HN 0.313 nan 8.360 nan 0.000 0.491 103 L N 0.402 121.684 121.223 0.099 0.000 2.286 103 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 103 L C 2.454 179.353 176.870 0.047 0.000 1.068 103 L CA 1.147 56.026 54.840 0.065 0.000 0.811 103 L CB -0.409 41.740 42.059 0.150 0.000 0.989 103 L HN 0.026 nan 8.230 nan 0.000 0.467 104 T N -0.832 113.752 114.554 0.050 0.000 2.812 104 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 104 T C 1.025 175.720 174.700 -0.009 0.000 1.042 104 T CA 1.707 63.809 62.100 0.003 0.000 1.140 104 T CB -0.218 68.611 68.868 -0.064 0.000 0.870 104 T HN 0.391 nan 8.240 nan 0.000 0.445 105 T N -0.273 114.278 114.554 -0.006 0.000 3.504 105 T HA 0.324 4.674 4.350 -0.000 0.000 0.286 105 T C -2.201 172.497 174.700 -0.004 0.000 1.530 105 T CA -1.355 60.741 62.100 -0.007 0.000 1.652 105 T CB 1.429 70.293 68.868 -0.008 0.000 0.895 105 T HN 0.041 nan 8.240 nan 0.000 0.674 106 P HA 0.062 nan 4.420 nan 0.000 0.220 106 P C 1.070 178.359 177.300 -0.017 0.000 1.148 106 P CA 0.624 63.712 63.100 -0.021 0.000 0.803 106 P CB 0.045 31.718 31.700 -0.046 0.000 0.782 107 A N -0.666 122.147 122.820 -0.012 0.000 2.507 107 A HA 0.576 4.896 4.320 -0.000 0.000 0.270 107 A C 0.965 178.557 177.584 0.013 0.000 1.318 107 A CA 0.260 52.293 52.037 -0.005 0.000 0.924 107 A CB -0.782 18.213 19.000 -0.008 0.000 1.061 107 A HN 0.373 nan 8.150 nan 0.000 0.516 108 G N -0.499 108.310 108.800 0.015 0.000 2.728 108 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.294 108 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.294 108 G C 0.138 175.063 174.900 0.042 0.000 1.342 108 G CA 0.000 45.118 45.100 0.030 0.000 0.866 108 G HN 0.427 nan 8.290 nan 0.000 0.534 109 Q N -1.255 118.584 119.800 0.064 0.000 2.319 109 Q HA 0.141 4.481 4.340 -0.000 0.000 0.209 109 Q C 1.731 177.784 176.000 0.088 0.000 0.884 109 Q CA 0.928 56.766 55.803 0.059 0.000 0.938 109 Q CB 0.704 29.474 28.738 0.054 0.000 1.098 109 Q HN 0.684 nan 8.270 nan 0.000 0.517 110 Y N 1.653 121.950 120.300 -0.005 0.000 2.389 110 Y HA 0.167 4.717 4.550 -0.000 0.000 0.292 110 Y C 0.751 176.652 175.900 0.001 0.000 1.117 110 Y CA 0.157 58.255 58.100 -0.002 0.000 1.195 110 Y CB 0.548 39.007 38.460 -0.001 0.000 1.076 110 Y HN -0.113 nan 8.280 nan 0.000 0.548 111 R N 1.188 121.745 120.500 0.094 0.000 2.643 111 R HA 0.140 4.480 4.340 -0.000 0.000 0.270 111 R C 0.578 176.858 176.300 -0.034 0.000 1.061 111 R CA 0.376 56.492 56.100 0.027 0.000 1.107 111 R CB 0.440 30.775 30.300 0.060 0.000 0.999 111 R HN 0.288 nan 8.270 nan 0.000 0.460 112 S N 1.247 116.922 115.700 -0.041 0.000 2.579 112 S HA 0.087 4.557 4.470 -0.000 0.000 0.275 112 S C 1.274 175.869 174.600 -0.009 0.000 1.345 112 S CA -0.216 57.960 58.200 -0.040 0.000 1.031 112 S CB 1.567 64.750 63.200 -0.029 0.000 0.892 112 S HN 0.703 nan 8.310 nan 0.000 0.529 113 A N 2.083 124.895 122.820 -0.014 0.000 1.972 113 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 113 A C 2.446 180.044 177.584 0.024 0.000 1.169 113 A CA 1.802 53.839 52.037 -0.000 0.000 0.635 113 A CB -1.497 17.493 19.000 -0.016 0.000 0.810 113 A HN 1.387 nan 8.150 nan 0.000 0.446 114 S N -0.509 115.204 115.700 0.022 0.000 2.453 114 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 114 S C 1.127 175.795 174.600 0.114 0.000 1.005 114 S CA 1.267 59.495 58.200 0.046 0.000 0.949 114 S CB -0.274 62.936 63.200 0.016 0.000 0.774 114 S HN 0.458 nan 8.310 nan 0.000 0.510 115 D N 1.611 122.064 120.400 0.087 0.000 2.333 115 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 115 D C 1.564 177.916 176.300 0.085 0.000 0.984 115 D CA 1.489 55.551 54.000 0.104 0.000 0.873 115 D CB 0.215 41.054 40.800 0.065 0.000 0.935 115 D HN 0.732 nan 8.370 nan 0.000 0.521 116 T N -3.128 111.466 114.554 0.067 0.000 3.145 116 T HA 0.416 4.766 4.350 -0.000 0.000 0.281 116 T C 0.916 175.647 174.700 0.052 0.000 1.003 116 T CA -0.415 61.707 62.100 0.036 0.000 0.901 116 T CB 0.663 69.541 68.868 0.017 0.000 1.112 116 T HN -0.029 nan 8.240 nan 0.000 0.535 117 G N 1.387 110.251 108.800 0.106 0.000 2.543 117 G HA2 0.467 4.427 3.960 -0.000 0.000 0.290 117 G HA3 0.467 4.427 3.960 -0.000 0.000 0.290 117 G C -0.511 174.501 174.900 0.186 0.000 1.310 117 G CA -0.967 44.207 45.100 0.123 0.000 1.025 117 G HN 0.411 nan 8.290 nan 0.000 0.502 118 N N 0.193 119.011 118.700 0.198 0.000 2.414 118 N HA 0.104 4.844 4.740 -0.000 0.000 0.256 118 N C -0.968 174.750 175.510 0.348 0.000 1.029 118 N CA -0.222 52.970 53.050 0.237 0.000 0.948 118 N CB 1.366 39.983 38.487 0.216 0.000 1.102 118 N HN 0.319 nan 8.380 nan 0.000 0.496 119 W N 1.436 122.760 121.300 0.041 0.000 2.216 119 W HA 0.148 4.808 4.660 -0.000 0.000 0.326 119 W C 0.311 176.854 176.519 0.039 0.000 1.319 119 W CA -0.629 56.733 57.345 0.029 0.000 1.213 119 W CB 0.304 29.778 29.460 0.024 0.000 1.171 119 W HN 0.095 nan 8.180 nan 0.000 0.557 120 V N 5.431 125.452 119.914 0.178 0.000 2.427 120 V HA 0.057 4.177 4.120 -0.000 0.000 0.268 120 V C 0.421 176.592 176.094 0.129 0.000 1.046 120 V CA -0.689 61.682 62.300 0.119 0.000 0.970 120 V CB -0.615 31.237 31.823 0.048 0.000 1.001 120 V HN 0.473 nan 8.190 nan 0.000 0.476 121 N N 2.375 121.163 118.700 0.147 0.000 2.379 121 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 121 N C 1.463 177.025 175.510 0.086 0.000 1.254 121 N CA 0.223 53.358 53.050 0.140 0.000 0.958 121 N CB 0.550 39.119 38.487 0.136 0.000 1.208 121 N HN 0.730 nan 8.380 nan 0.000 0.532 122 S N -0.348 115.398 115.700 0.077 0.000 2.442 122 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 122 S C 0.984 175.607 174.600 0.039 0.000 1.007 122 S CA 1.313 59.543 58.200 0.051 0.000 0.965 122 S CB -0.369 62.860 63.200 0.048 0.000 0.773 122 S HN 0.761 nan 8.310 nan 0.000 0.504 123 D N 0.454 120.882 120.400 0.045 0.000 2.328 123 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 123 D C 1.358 177.678 176.300 0.032 0.000 1.066 123 D CA 0.514 54.535 54.000 0.036 0.000 0.861 123 D CB -0.702 40.121 40.800 0.038 0.000 0.912 123 D HN 0.576 nan 8.370 nan 0.000 0.521 124 G N -0.037 108.784 108.800 0.034 0.000 2.159 124 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 124 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 124 G C 0.428 175.349 174.900 0.036 0.000 0.977 124 G CA 0.610 45.725 45.100 0.025 0.000 0.652 124 G HN 0.842 nan 8.290 nan 0.000 0.531 125 T N -1.070 113.517 114.554 0.055 0.000 2.945 125 T HA 0.779 5.129 4.350 -0.000 0.000 0.286 125 T C 0.512 175.273 174.700 0.101 0.000 1.025 125 T CA -0.377 61.764 62.100 0.068 0.000 1.039 125 T CB 2.395 71.308 68.868 0.073 0.000 1.068 125 T HN 1.311 nan 8.240 nan 0.000 0.497 126 I N -0.998 119.637 120.570 0.109 0.000 2.822 126 I HA 0.792 4.962 4.170 -0.000 0.000 0.312 126 I C -0.782 175.449 176.117 0.189 0.000 1.011 126 I CA -1.554 59.842 61.300 0.160 0.000 1.105 126 I CB 1.458 39.552 38.000 0.157 0.000 1.291 126 I HN 0.659 nan 8.210 nan 0.000 0.474 127 F N 3.869 123.865 119.950 0.077 0.000 2.408 127 F HA 0.518 5.045 4.527 0.000 0.000 0.344 127 F C -1.346 174.511 175.800 0.095 0.000 1.112 127 F CA -0.390 57.642 58.000 0.052 0.000 1.096 127 F CB 0.873 39.865 39.000 -0.014 0.000 1.129 127 F HN 0.485 nan 8.300 nan 0.000 0.486 128 Y N 7.991 127.797 120.300 -0.824 0.000 2.425 128 Y HA 0.492 5.042 4.550 -0.000 0.000 0.344 128 Y C -2.360 172.927 175.900 -1.021 0.000 0.969 128 Y CA -2.876 54.842 58.100 -0.637 0.000 1.052 128 Y CB 1.609 39.898 38.460 -0.285 0.000 1.215 128 Y HN 0.465 nan 8.280 nan 0.000 0.451 129 P HA -0.058 nan 4.420 nan 0.000 0.265 129 P C -0.681 176.183 177.300 -0.727 0.000 1.187 129 P CA 1.113 63.635 63.100 -0.963 0.000 0.766 129 P CB 0.607 31.699 31.700 -1.013 0.000 0.820 130 Y N 0.138 120.203 120.300 -0.391 0.000 2.802 130 Y HA -0.327 4.223 4.550 -0.000 0.000 0.485 130 Y C 1.913 177.595 175.900 -0.364 0.000 1.190 130 Y CA 1.721 59.451 58.100 -0.618 0.000 2.757 130 Y CB -2.523 35.325 38.460 -1.020 0.000 0.919 130 Y HN 0.462 nan 8.280 nan 0.000 0.540 131 I N -1.512 119.073 120.570 0.025 0.000 3.226 131 I HA 0.532 4.702 4.170 -0.000 0.000 0.277 131 I C 1.602 177.719 176.117 -0.001 0.000 1.243 131 I CA 1.047 62.450 61.300 0.171 0.000 1.459 131 I CB -0.105 38.026 38.000 0.219 0.000 1.093 131 I HN 0.683 nan 8.210 nan 0.000 0.453 132 G N 2.118 110.773 108.800 -0.241 0.000 2.498 132 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.245 132 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.245 132 G C -0.363 174.426 174.900 -0.185 0.000 1.204 132 G CA -0.056 44.893 45.100 -0.252 0.000 0.933 132 G HN 0.431 nan 8.290 nan 0.000 0.574 133 K N 0.153 120.561 120.400 0.013 0.000 2.339 133 K HA 0.492 4.812 4.320 -0.000 0.000 0.286 133 K C -0.241 176.377 176.600 0.030 0.000 1.050 133 K CA -0.137 56.185 56.287 0.058 0.000 0.956 133 K CB 1.155 33.715 32.500 0.100 0.000 0.990 133 K HN 0.457 nan 8.250 nan 0.000 0.475 134 V N 4.086 124.018 119.914 0.030 0.000 2.378 134 V HA 0.094 4.214 4.120 -0.000 0.000 0.288 134 V C -0.277 175.831 176.094 0.024 0.000 1.016 134 V CA -0.947 61.362 62.300 0.015 0.000 0.840 134 V CB 1.322 33.139 31.823 -0.010 0.000 0.994 134 V HN 0.672 nan 8.190 nan 0.000 0.431 135 Q N 4.045 123.855 119.800 0.017 0.000 2.262 135 Q HA 0.214 4.554 4.340 -0.000 0.000 0.272 135 Q C 0.350 176.353 176.000 0.006 0.000 1.076 135 Q CA 0.601 56.413 55.803 0.015 0.000 0.905 135 Q CB 1.252 29.996 28.738 0.010 0.000 1.182 135 Q HN 0.781 nan 8.270 nan 0.000 0.390 136 V N 1.144 121.063 119.914 0.009 0.000 3.473 136 V HA 0.578 4.698 4.120 -0.000 0.000 0.253 136 V C 0.672 176.758 176.094 -0.013 0.000 1.340 136 V CA 0.190 62.490 62.300 0.000 0.000 1.103 136 V CB -0.469 31.360 31.823 0.010 0.000 0.881 136 V HN 0.716 nan 8.190 nan 0.000 0.451 137 A N 1.248 124.060 122.820 -0.013 0.000 2.520 137 A HA 0.504 4.824 4.320 -0.000 0.000 0.245 137 A C 1.615 179.169 177.584 -0.051 0.000 1.072 137 A CA 0.966 52.982 52.037 -0.035 0.000 0.761 137 A CB -0.767 18.217 19.000 -0.026 0.000 1.004 137 A HN 2.138 nan 8.150 nan 0.000 0.499 138 G N 1.750 110.499 108.800 -0.085 0.000 2.176 138 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 138 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 138 G C 0.186 175.039 174.900 -0.079 0.000 0.979 138 G CA 0.719 45.766 45.100 -0.089 0.000 0.641 138 G HN 0.844 nan 8.290 nan 0.000 0.530 139 K N 0.880 121.239 120.400 -0.069 0.000 2.156 139 K HA 0.614 4.934 4.320 -0.000 0.000 0.250 139 K C 0.768 177.341 176.600 -0.045 0.000 0.955 139 K CA -0.085 56.173 56.287 -0.047 0.000 0.855 139 K CB 1.469 33.953 32.500 -0.026 0.000 1.101 139 K HN 0.282 nan 8.250 nan 0.000 0.434 140 T N -2.429 112.112 114.554 -0.022 0.000 2.849 140 T HA 0.076 4.426 4.350 -0.000 0.000 0.284 140 T C 1.525 176.247 174.700 0.037 0.000 1.004 140 T CA -0.697 61.412 62.100 0.014 0.000 1.021 140 T CB 0.876 69.754 68.868 0.016 0.000 1.013 140 T HN 0.380 nan 8.240 nan 0.000 0.527 141 V N -0.701 119.258 119.914 0.076 0.000 2.626 141 V HA -0.077 4.043 4.120 -0.000 0.000 0.252 141 V C 2.357 178.475 176.094 0.039 0.000 1.067 141 V CA 1.682 64.019 62.300 0.061 0.000 1.081 141 V CB -1.536 30.336 31.823 0.081 0.000 0.686 141 V HN 0.860 nan 8.190 nan 0.000 0.468 142 S N 0.127 115.851 115.700 0.040 0.000 2.368 142 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 142 S C 1.997 176.605 174.600 0.014 0.000 1.029 142 S CA 1.830 60.048 58.200 0.030 0.000 0.988 142 S CB -0.340 62.878 63.200 0.031 0.000 0.838 142 S HN 0.727 nan 8.310 nan 0.000 0.462 143 Q N 0.527 120.332 119.800 0.008 0.000 2.061 143 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 143 Q C 2.263 178.258 176.000 -0.009 0.000 0.984 143 Q CA 1.532 57.334 55.803 -0.002 0.000 0.846 143 Q CB -0.369 28.365 28.738 -0.006 0.000 0.902 143 Q HN 0.347 nan 8.270 nan 0.000 0.421 144 V N 0.695 120.603 119.914 -0.009 0.000 2.407 144 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 144 V C 2.273 178.344 176.094 -0.039 0.000 1.055 144 V CA 1.988 64.273 62.300 -0.025 0.000 1.049 144 V CB -0.617 31.193 31.823 -0.023 0.000 0.662 144 V HN 0.326 nan 8.190 nan 0.000 0.455 145 R N -0.094 120.394 120.500 -0.019 0.000 2.083 145 R HA -0.254 4.086 4.340 -0.000 0.000 0.237 145 R C 2.415 178.704 176.300 -0.019 0.000 1.137 145 R CA 2.184 58.275 56.100 -0.015 0.000 0.951 145 R CB -0.265 30.046 30.300 0.020 0.000 0.851 145 R HN 0.539 nan 8.270 nan 0.000 0.434 146 Q N 0.154 119.948 119.800 -0.011 0.000 2.061 146 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 146 Q C 1.786 177.773 176.000 -0.022 0.000 0.984 146 Q CA 2.090 57.886 55.803 -0.012 0.000 0.846 146 Q CB -0.053 28.681 28.738 -0.007 0.000 0.902 146 Q HN 0.382 nan 8.270 nan 0.000 0.421 147 D N -0.044 120.339 120.400 -0.028 0.000 2.092 147 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 147 D C 1.807 178.079 176.300 -0.047 0.000 0.994 147 D CA 1.146 55.127 54.000 -0.032 0.000 0.828 147 D CB -0.099 40.681 40.800 -0.034 0.000 0.963 147 D HN 0.282 nan 8.370 nan 0.000 0.450 148 I N 0.784 121.305 120.570 -0.083 0.000 2.315 148 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 148 I C 2.310 178.380 176.117 -0.079 0.000 1.117 148 I CA 0.908 62.127 61.300 -0.135 0.000 1.404 148 I CB -0.349 37.482 38.000 -0.282 0.000 1.071 148 I HN -0.013 nan 8.210 nan 0.000 0.419 149 T N 0.222 114.746 114.554 -0.050 0.000 2.684 149 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 149 T C 2.129 176.822 174.700 -0.012 0.000 1.036 149 T CA 1.919 64.010 62.100 -0.016 0.000 1.148 149 T CB -0.253 68.614 68.868 -0.002 0.000 0.863 149 T HN 0.287 nan 8.240 nan 0.000 0.436 150 S N 1.142 116.832 115.700 -0.017 0.000 2.356 150 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 150 S C 2.199 176.786 174.600 -0.022 0.000 1.032 150 S CA 1.055 59.243 58.200 -0.020 0.000 1.005 150 S CB -0.225 62.963 63.200 -0.019 0.000 0.867 150 S HN 0.458 nan 8.310 nan 0.000 0.449 151 R N 0.253 120.748 120.500 -0.008 0.000 2.115 151 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 151 R C 1.895 178.225 176.300 0.051 0.000 1.100 151 R CA 0.607 56.715 56.100 0.014 0.000 0.980 151 R CB -0.334 29.989 30.300 0.040 0.000 0.875 151 R HN 0.205 nan 8.270 nan 0.000 0.445 152 L N 1.195 122.463 121.223 0.076 0.000 2.376 152 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 152 L C 2.277 179.175 176.870 0.046 0.000 1.133 152 L CA 1.838 56.770 54.840 0.153 0.000 0.816 152 L CB -0.801 41.328 42.059 0.116 0.000 0.933 152 L HN 0.272 nan 8.230 nan 0.000 0.449 153 T N -4.407 110.131 114.554 -0.027 0.000 2.929 153 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 153 T C 1.821 176.435 174.700 -0.143 0.000 1.085 153 T CA 1.519 63.582 62.100 -0.061 0.000 1.125 153 T CB -0.820 68.018 68.868 -0.051 0.000 0.874 153 T HN 0.491 nan 8.240 nan 0.000 0.494 154 T N -1.663 112.721 114.554 -0.285 0.000 3.035 154 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 154 T C 1.323 175.646 174.700 -0.630 0.000 1.109 154 T CA 0.465 62.259 62.100 -0.509 0.000 1.119 154 T CB -0.497 67.939 68.868 -0.720 0.000 0.900 154 T HN 0.545 nan 8.240 nan 0.000 0.503 155 Y N 0.323 120.586 120.300 -0.061 0.000 2.581 155 Y HA 0.566 5.116 4.550 0.000 0.000 0.271 155 Y C 0.891 176.707 175.900 -0.139 0.000 1.100 155 Y CA -1.236 56.787 58.100 -0.128 0.000 1.281 155 Y CB 0.720 39.062 38.460 -0.197 0.000 1.237 155 Y HN 0.201 nan 8.280 nan 0.000 0.514 156 I N 0.447 121.027 120.570 0.017 0.000 2.582 156 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 156 I C -0.474 175.636 176.117 -0.010 0.000 1.066 156 I CA -1.134 60.151 61.300 -0.025 0.000 1.053 156 I CB 2.610 40.532 38.000 -0.129 0.000 1.241 156 I HN -0.070 nan 8.210 nan 0.000 0.421 157 E N 4.302 124.512 120.200 0.015 0.000 2.290 157 E HA 0.105 4.455 4.350 -0.000 0.000 0.277 157 E C 0.140 176.758 176.600 0.031 0.000 1.035 157 E CA 0.056 56.465 56.400 0.016 0.000 0.873 157 E CB 0.746 30.459 29.700 0.023 0.000 1.029 157 E HN 0.656 nan 8.360 nan 0.000 0.419 158 S N 4.348 120.058 115.700 0.017 0.000 3.484 158 S HA -0.095 4.375 4.470 -0.000 0.000 0.384 158 S C -2.309 172.318 174.600 0.045 0.000 0.932 158 S CA -0.068 58.146 58.200 0.024 0.000 1.293 158 S CB -0.750 62.464 63.200 0.023 0.000 0.919 158 S HN 0.534 nan 8.310 nan 0.000 0.540 159 P HA 0.186 nan 4.420 nan 0.000 0.267 159 P C -0.581 176.776 177.300 0.095 0.000 1.205 159 P CA 0.133 63.270 63.100 0.062 0.000 0.765 159 P CB 0.511 32.231 31.700 0.033 0.000 0.828 160 Q N 2.342 122.244 119.800 0.170 0.000 2.430 160 Q HA 0.396 4.736 4.340 -0.000 0.000 0.245 160 Q C -0.423 175.819 176.000 0.405 0.000 1.021 160 Q CA -0.577 55.352 55.803 0.211 0.000 0.867 160 Q CB 1.504 30.339 28.738 0.161 0.000 1.210 160 Q HN 0.221 nan 8.270 nan 0.000 0.487 161 V N 2.005 122.097 119.914 0.297 0.000 2.604 161 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 161 V C -0.445 175.839 176.094 0.316 0.000 1.043 161 V CA -0.776 61.688 62.300 0.273 0.000 0.888 161 V CB 2.417 34.294 31.823 0.090 0.000 0.995 161 V HN 0.542 nan 8.190 nan 0.000 0.429 162 D N 1.814 122.398 120.400 0.306 0.000 2.527 162 D HA 0.753 5.393 4.640 -0.000 0.000 0.233 162 D C -1.381 174.966 176.300 0.079 0.000 1.063 162 D CA -0.194 53.947 54.000 0.235 0.000 0.880 162 D CB 2.521 43.548 40.800 0.379 0.000 1.457 162 D HN 0.289 nan 8.370 nan 0.000 0.475 163 V N 1.626 121.577 119.914 0.062 0.000 2.686 163 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 163 V C -0.134 175.978 176.094 0.032 0.000 1.065 163 V CA -0.667 61.645 62.300 0.021 0.000 0.894 163 V CB 1.442 33.264 31.823 -0.001 0.000 1.004 163 V HN 0.733 nan 8.190 nan 0.000 0.424 164 S N 4.267 119.972 115.700 0.008 0.000 2.732 164 S HA 0.760 5.230 4.470 -0.000 0.000 0.293 164 S C -1.061 173.495 174.600 -0.074 0.000 1.159 164 S CA -0.960 57.238 58.200 -0.003 0.000 0.847 164 S CB 2.019 65.227 63.200 0.013 0.000 1.169 164 S HN 0.400 nan 8.310 nan 0.000 0.501 165 I N 1.765 122.227 120.570 -0.180 0.000 2.304 165 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 165 I C 1.268 177.146 176.117 -0.398 0.000 1.018 165 I CA -0.541 60.501 61.300 -0.429 0.000 1.260 165 I CB 0.591 37.934 38.000 -1.095 0.000 1.390 165 I HN 0.978 nan 8.210 nan 0.000 0.475 166 A N 5.533 128.198 122.820 -0.258 0.000 1.970 166 A HA 0.457 4.777 4.320 -0.000 0.000 0.216 166 A C 1.047 178.520 177.584 -0.184 0.000 1.170 166 A CA 0.895 52.837 52.037 -0.158 0.000 0.645 166 A CB 0.168 19.128 19.000 -0.067 0.000 0.816 166 A HN 0.767 nan 8.150 nan 0.000 0.447 167 A N -1.065 121.587 122.820 -0.278 0.000 2.437 167 A HA 0.635 4.955 4.320 -0.000 0.000 0.293 167 A C -1.281 176.123 177.584 -0.301 0.000 1.038 167 A CA -0.507 51.406 52.037 -0.207 0.000 0.708 167 A CB 0.442 19.368 19.000 -0.122 0.000 1.251 167 A HN 0.174 nan 8.150 nan 0.000 0.409 168 F N 2.182 122.079 119.950 -0.089 0.000 2.406 168 F HA 0.394 4.921 4.527 -0.000 0.000 0.358 168 F C 1.432 177.201 175.800 -0.052 0.000 1.161 168 F CA 0.082 58.028 58.000 -0.090 0.000 1.185 168 F CB 1.000 39.900 39.000 -0.166 0.000 1.421 168 F HN 0.727 nan 8.300 nan 0.000 0.576 169 R N -0.151 120.397 120.500 0.080 0.000 2.394 169 R HA 0.021 4.361 4.340 -0.000 0.000 0.220 169 R C 2.017 178.339 176.300 0.036 0.000 0.887 169 R CA 0.762 56.872 56.100 0.017 0.000 1.034 169 R CB 0.347 30.590 30.300 -0.095 0.000 1.179 169 R HN 0.555 nan 8.270 nan 0.000 0.561 170 S N 0.357 116.107 115.700 0.083 0.000 2.414 170 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 170 S C 0.765 175.414 174.600 0.081 0.000 1.022 170 S CA 0.372 58.610 58.200 0.063 0.000 0.958 170 S CB 0.142 63.379 63.200 0.062 0.000 0.797 170 S HN 0.159 nan 8.310 nan 0.000 0.493 171 Q N 1.081 120.971 119.800 0.151 0.000 2.323 171 Q HA 0.627 4.966 4.340 -0.000 0.000 0.271 171 Q C -1.018 175.052 176.000 0.116 0.000 1.048 171 Q CA -0.671 55.228 55.803 0.160 0.000 0.792 171 Q CB 2.309 31.192 28.738 0.240 0.000 1.280 171 Q HN 0.515 nan 8.270 nan 0.000 0.441 172 K N -0.576 119.854 120.400 0.050 0.000 2.579 172 K HA 0.720 5.040 4.320 -0.000 0.000 0.284 172 K C -1.535 174.936 176.600 -0.214 0.000 0.990 172 K CA -0.791 55.441 56.287 -0.090 0.000 0.880 172 K CB 1.408 33.811 32.500 -0.163 0.000 1.488 172 K HN 0.322 nan 8.250 nan 0.000 0.425 173 V N 1.261 121.001 119.914 -0.290 0.000 2.769 173 V HA 0.409 4.529 4.120 -0.000 0.000 0.312 173 V C -1.506 174.317 176.094 -0.452 0.000 1.061 173 V CA -0.807 61.319 62.300 -0.291 0.000 0.931 173 V CB 1.508 33.276 31.823 -0.091 0.000 1.010 173 V HN 0.656 nan 8.190 nan 0.000 0.433 174 Y N 2.257 122.600 120.300 0.071 0.000 2.385 174 Y HA 0.542 5.092 4.550 -0.000 0.000 0.341 174 Y C 0.066 176.011 175.900 0.075 0.000 0.965 174 Y CA -0.818 57.324 58.100 0.069 0.000 1.180 174 Y CB 1.431 39.934 38.460 0.072 0.000 1.139 174 Y HN 0.288 nan 8.280 nan 0.000 0.502 175 V N 4.468 124.480 119.914 0.163 0.000 2.311 175 V HA 0.511 4.631 4.120 -0.000 0.000 0.275 175 V C -0.153 176.023 176.094 0.137 0.000 1.022 175 V CA -0.428 61.945 62.300 0.122 0.000 0.830 175 V CB 0.710 32.568 31.823 0.059 0.000 1.012 175 V HN 0.866 nan 8.190 nan 0.000 0.452 176 T N 2.200 116.856 114.554 0.169 0.000 2.896 176 T HA 0.909 5.259 4.350 -0.000 0.000 0.297 176 T C 0.378 175.161 174.700 0.137 0.000 1.108 176 T CA 0.121 62.337 62.100 0.192 0.000 1.004 176 T CB 2.005 71.039 68.868 0.277 0.000 1.159 176 T HN 1.296 nan 8.240 nan 0.000 0.499 177 G N 1.321 110.189 108.800 0.114 0.000 2.464 177 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 177 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 177 G C -0.959 173.898 174.900 -0.073 0.000 1.186 177 G CA -0.694 44.378 45.100 -0.047 0.000 1.010 177 G HN 0.645 nan 8.290 nan 0.000 0.585 178 E N 1.455 121.561 120.200 -0.156 0.000 2.392 178 E HA 0.360 4.710 4.350 -0.000 0.000 0.307 178 E C 0.933 177.493 176.600 -0.066 0.000 1.505 178 E CA 0.412 56.759 56.400 -0.089 0.000 1.716 178 E CB -0.026 29.617 29.700 -0.094 0.000 1.450 178 E HN 1.051 nan 8.360 nan 0.000 0.484 179 V N -2.936 116.952 119.914 -0.042 0.000 2.975 179 V HA 0.653 4.773 4.120 -0.000 0.000 0.318 179 V C 1.441 177.525 176.094 -0.016 0.000 1.077 179 V CA -0.424 61.861 62.300 -0.024 0.000 1.000 179 V CB 1.608 33.425 31.823 -0.010 0.000 1.066 179 V HN 0.157 nan 8.190 nan 0.000 0.452 180 A N 2.074 124.885 122.820 -0.016 0.000 1.883 180 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 180 A C 0.958 178.541 177.584 -0.002 0.000 1.186 180 A CA 1.905 53.934 52.037 -0.013 0.000 0.624 180 A CB -0.973 18.017 19.000 -0.016 0.000 0.822 180 A HN 1.002 nan 8.150 nan 0.000 0.444 181 N N -0.373 118.328 118.700 0.002 0.000 2.617 181 N HA 0.381 5.121 4.740 -0.000 0.000 0.263 181 N C -1.103 174.420 175.510 0.022 0.000 1.074 181 N CA -0.120 52.937 53.050 0.011 0.000 0.841 181 N CB 1.737 40.229 38.487 0.008 0.000 1.221 181 N HN 0.099 nan 8.380 nan 0.000 0.529 182 S N 1.107 116.827 115.700 0.033 0.000 2.568 182 S HA 0.672 5.142 4.470 -0.000 0.000 0.282 182 S C 0.744 175.381 174.600 0.062 0.000 1.338 182 S CA 0.163 58.396 58.200 0.055 0.000 1.045 182 S CB 0.715 63.955 63.200 0.067 0.000 0.873 182 S HN 0.752 nan 8.310 nan 0.000 0.516 183 G N 1.741 110.591 108.800 0.084 0.000 2.336 183 G HA2 0.197 4.157 3.960 -0.000 0.000 0.300 183 G HA3 0.197 4.157 3.960 -0.000 0.000 0.300 183 G C -1.872 173.082 174.900 0.090 0.000 1.375 183 G CA -1.121 44.033 45.100 0.089 0.000 0.885 183 G HN 0.576 nan 8.290 nan 0.000 0.599 184 K N 0.150 120.597 120.400 0.079 0.000 2.355 184 K HA 0.405 4.725 4.320 -0.000 0.000 0.270 184 K C -0.011 176.563 176.600 -0.042 0.000 1.003 184 K CA 0.280 56.556 56.287 -0.018 0.000 0.957 184 K CB 0.600 33.085 32.500 -0.025 0.000 0.939 184 K HN 0.484 nan 8.250 nan 0.000 0.482 185 Q N 0.824 120.568 119.800 -0.092 0.000 2.321 185 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 185 Q C -1.085 174.859 176.000 -0.095 0.000 1.032 185 Q CA -0.830 54.927 55.803 -0.077 0.000 0.784 185 Q CB 2.226 30.924 28.738 -0.067 0.000 1.264 185 Q HN 0.715 nan 8.270 nan 0.000 0.448 186 A N 3.355 126.127 122.820 -0.080 0.000 2.462 186 A HA 0.228 4.548 4.320 -0.000 0.000 0.243 186 A C 0.049 177.563 177.584 -0.117 0.000 1.076 186 A CA -0.251 51.742 52.037 -0.073 0.000 0.773 186 A CB 0.176 19.142 19.000 -0.057 0.000 1.010 186 A HN 0.604 nan 8.150 nan 0.000 0.493 187 I N 2.862 123.409 120.570 -0.037 0.000 2.496 187 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 187 I C 1.175 177.162 176.117 -0.216 0.000 1.080 187 I CA 0.788 62.089 61.300 0.002 0.000 1.404 187 I CB 0.145 38.273 38.000 0.212 0.000 1.403 187 I HN 0.910 nan 8.210 nan 0.000 0.539 188 T N 2.443 116.740 114.554 -0.429 0.000 2.626 188 T HA 0.282 4.632 4.350 -0.000 0.000 0.279 188 T C 0.943 175.372 174.700 -0.451 0.000 0.983 188 T CA -0.735 60.639 62.100 -1.209 0.000 1.059 188 T CB 1.157 69.130 68.868 -1.493 0.000 1.396 188 T HN 0.531 nan 8.240 nan 0.000 0.519 189 N N -0.165 118.279 118.700 -0.426 0.000 2.550 189 N HA 0.038 4.778 4.740 -0.000 0.000 0.186 189 N C 0.169 175.794 175.510 0.192 0.000 1.110 189 N CA 0.238 53.361 53.050 0.122 0.000 0.912 189 N CB -0.454 38.123 38.487 0.149 0.000 0.968 189 N HN 0.642 nan 8.380 nan 0.000 0.448 190 I N 1.705 122.236 120.570 -0.065 0.000 2.336 190 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 190 I C -2.235 173.636 176.117 -0.409 0.000 0.991 190 I CA -2.468 58.730 61.300 -0.171 0.000 1.227 190 I CB 1.646 39.542 38.000 -0.174 0.000 1.366 190 I HN -0.240 nan 8.210 nan 0.000 0.466 191 P HA -0.009 nan 4.420 nan 0.000 0.262 191 P C -0.880 176.114 177.300 -0.511 0.000 1.182 191 P CA -0.112 62.359 63.100 -1.049 0.000 0.761 191 P CB 0.421 31.650 31.700 -0.784 0.000 0.795 192 L N 4.754 125.730 121.223 -0.413 0.000 2.295 192 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 192 L C 0.299 177.042 176.870 -0.213 0.000 1.018 192 L CA -0.000 54.690 54.840 -0.250 0.000 0.841 192 L CB 0.639 42.586 42.059 -0.186 0.000 1.218 192 L HN 0.401 nan 8.230 nan 0.000 0.424 193 T N 1.506 115.960 114.554 -0.168 0.000 2.897 193 T HA 0.639 4.989 4.350 -0.000 0.000 0.278 193 T C 0.682 175.344 174.700 -0.063 0.000 0.981 193 T CA -0.736 61.296 62.100 -0.113 0.000 0.973 193 T CB 1.089 69.896 68.868 -0.102 0.000 1.092 193 T HN 0.274 nan 8.240 nan 0.000 0.543 197 A N 1.973 124.766 122.820 -0.046 0.000 1.883 197 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 197 A C 2.123 179.698 177.584 -0.015 0.000 1.186 197 A CA 1.265 53.282 52.037 -0.032 0.000 0.624 197 A CB -0.532 18.456 19.000 -0.022 0.000 0.822 197 A HN 0.221 nan 8.150 nan 0.000 0.444 198 I N 0.736 121.303 120.570 -0.005 0.000 2.226 198 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 198 I C 2.058 178.173 176.117 -0.003 0.000 1.100 198 I CA 1.300 62.603 61.300 0.005 0.000 1.374 198 I CB -1.621 36.392 38.000 0.022 0.000 1.057 198 I HN 0.409 nan 8.210 nan 0.000 0.413 199 N N 1.000 119.694 118.700 -0.011 0.000 2.188 199 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 199 N C 1.850 177.348 175.510 -0.020 0.000 1.018 199 N CA 1.449 54.489 53.050 -0.016 0.000 0.858 199 N CB 0.094 38.568 38.487 -0.021 0.000 0.989 199 N HN 0.313 nan 8.380 nan 0.000 0.426 200 A N 0.941 123.746 122.820 -0.026 0.000 2.067 200 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 200 A C 2.054 179.627 177.584 -0.018 0.000 1.158 200 A CA 1.384 53.404 52.037 -0.028 0.000 0.661 200 A CB -0.251 18.725 19.000 -0.039 0.000 0.801 200 A HN 0.305 nan 8.150 nan 0.000 0.452 201 A N -1.650 121.163 122.820 -0.012 0.000 2.278 201 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 201 A C 1.634 179.213 177.584 -0.007 0.000 1.213 201 A CA 1.021 53.055 52.037 -0.005 0.000 0.840 201 A CB -0.926 18.075 19.000 0.002 0.000 0.866 201 A HN 1.807 nan 8.150 nan 0.000 0.489 202 G N -2.052 106.741 108.800 -0.011 0.000 2.136 202 G HA2 0.224 4.184 3.960 -0.000 0.000 0.242 202 G HA3 0.224 4.184 3.960 -0.000 0.000 0.242 202 G C 1.370 176.261 174.900 -0.016 0.000 0.989 202 G CA 0.489 45.581 45.100 -0.013 0.000 0.682 202 G HN 2.372 nan 8.290 nan 0.000 0.522 203 G N -1.481 107.312 108.800 -0.013 0.000 2.681 203 G HA2 0.044 4.004 3.960 -0.000 0.000 0.220 203 G HA3 0.044 4.004 3.960 -0.000 0.000 0.220 203 G C -0.025 174.863 174.900 -0.020 0.000 1.353 203 G CA -0.282 44.810 45.100 -0.014 0.000 0.872 203 G HN 1.252 nan 8.290 nan 0.000 0.557 204 L N 0.657 121.861 121.223 -0.033 0.000 2.375 204 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 204 L C 1.355 178.185 176.870 -0.066 0.000 1.107 204 L CA -0.279 54.532 54.840 -0.048 0.000 0.806 204 L CB 1.129 43.149 42.059 -0.065 0.000 1.146 204 L HN 1.146 nan 8.230 nan 0.000 0.447 205 A N 1.790 124.573 122.820 -0.061 0.000 2.313 205 A HA 0.523 4.843 4.320 -0.000 0.000 0.261 205 A C 1.157 178.690 177.584 -0.085 0.000 1.090 205 A CA 0.314 52.315 52.037 -0.061 0.000 0.807 205 A CB 0.594 19.567 19.000 -0.045 0.000 1.055 205 A HN 0.930 nan 8.150 nan 0.000 0.492 206 A N 0.342 123.114 122.820 -0.079 0.000 1.978 206 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 206 A C 1.285 178.811 177.584 -0.096 0.000 1.170 206 A CA 2.027 54.007 52.037 -0.095 0.000 0.636 206 A CB -0.497 18.460 19.000 -0.072 0.000 0.810 206 A HN 0.872 nan 8.150 nan 0.000 0.448 207 D N -0.388 119.970 120.400 -0.070 0.000 2.358 207 D HA 0.382 5.022 4.640 -0.000 0.000 0.224 207 D C 0.413 176.682 176.300 -0.053 0.000 1.123 207 D CA 0.347 54.313 54.000 -0.056 0.000 0.833 207 D CB -0.574 40.206 40.800 -0.033 0.000 0.946 207 D HN 0.325 nan 8.370 nan 0.000 0.505 208 A N 0.772 123.550 122.820 -0.071 0.000 2.488 208 A HA 0.173 4.493 4.320 -0.000 0.000 0.249 208 A C 0.118 177.706 177.584 0.007 0.000 1.083 208 A CA -0.346 51.662 52.037 -0.048 0.000 0.768 208 A CB 0.252 19.222 19.000 -0.049 0.000 1.017 208 A HN 0.098 nan 8.150 nan 0.000 0.496 209 D N 3.992 124.415 120.400 0.039 0.000 2.508 209 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 209 D C 1.049 177.479 176.300 0.216 0.000 1.171 209 D CA -0.569 53.505 54.000 0.123 0.000 1.006 209 D CB -0.054 40.787 40.800 0.069 0.000 1.073 209 D HN 0.599 nan 8.370 nan 0.000 0.513 210 W N 3.617 124.898 121.300 -0.031 0.000 2.825 210 W HA 0.051 4.711 4.660 -0.000 0.000 0.243 210 W C 0.591 177.122 176.519 0.021 0.000 1.293 210 W CA -0.205 57.135 57.345 -0.009 0.000 1.403 210 W CB -0.873 28.593 29.460 0.010 0.000 1.134 210 W HN 0.274 nan 8.180 nan 0.000 0.666 211 R N 0.696 121.182 120.500 -0.023 0.000 2.310 211 R HA 0.065 4.405 4.340 -0.000 0.000 0.202 211 R C 0.396 176.669 176.300 -0.046 0.000 0.933 211 R CA 0.404 56.406 56.100 -0.163 0.000 1.054 211 R CB -0.131 30.065 30.300 -0.173 0.000 0.985 211 R HN 0.037 nan 8.270 nan 0.000 0.489 212 N N 0.331 119.040 118.700 0.015 0.000 2.588 212 N HA 0.098 4.838 4.740 -0.000 0.000 0.298 212 N C -0.954 174.583 175.510 0.045 0.000 1.718 212 N CA -0.027 53.042 53.050 0.032 0.000 0.888 212 N CB 1.638 40.153 38.487 0.047 0.000 1.389 212 N HN -0.142 nan 8.380 nan 0.000 0.491 213 V N 1.187 121.121 119.914 0.034 0.000 2.811 213 V HA 0.175 4.294 4.120 -0.000 0.000 0.302 213 V C 0.602 176.737 176.094 0.067 0.000 1.063 213 V CA -0.149 62.169 62.300 0.031 0.000 1.088 213 V CB 1.590 33.430 31.823 0.028 0.000 0.982 213 V HN -0.058 nan 8.190 nan 0.000 0.485 214 V N 5.630 125.615 119.914 0.119 0.000 2.384 214 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 214 V C -0.364 175.800 176.094 0.117 0.000 1.020 214 V CA -0.560 61.823 62.300 0.138 0.000 0.850 214 V CB 1.434 33.391 31.823 0.223 0.000 0.987 214 V HN 0.647 nan 8.190 nan 0.000 0.436 215 L N 5.027 126.279 121.223 0.048 0.000 2.280 215 L HA 0.653 4.993 4.340 -0.000 0.000 0.287 215 L C 0.213 177.110 176.870 0.045 0.000 1.023 215 L CA 0.589 55.449 54.840 0.033 0.000 0.819 215 L CB 1.635 43.657 42.059 -0.063 0.000 1.212 215 L HN 0.687 nan 8.230 nan 0.000 0.420 216 T N 4.372 118.976 114.554 0.083 0.000 2.743 216 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 216 T C -1.158 173.616 174.700 0.124 0.000 0.972 216 T CA 0.011 62.157 62.100 0.076 0.000 0.967 216 T CB 0.017 68.919 68.868 0.056 0.000 0.926 216 T HN 0.641 nan 8.240 nan 0.000 0.459 217 H N 2.974 122.039 119.070 -0.009 0.000 2.840 217 H HA 0.327 4.883 4.556 -0.000 0.000 0.340 217 H C 0.231 175.532 175.328 -0.046 0.000 1.004 217 H CA -0.632 55.405 56.048 -0.019 0.000 1.288 217 H CB 0.331 30.086 29.762 -0.012 0.000 1.607 217 H HN 0.760 nan 8.280 nan 0.000 0.522 218 N N 3.957 122.319 118.700 -0.563 0.000 2.699 218 N HA -0.257 4.483 4.740 -0.000 0.000 0.256 218 N C 0.566 175.939 175.510 -0.227 0.000 0.993 218 N CA 0.692 53.468 53.050 -0.456 0.000 0.759 218 N CB -0.776 37.311 38.487 -0.666 0.000 0.906 218 N HN 1.141 nan 8.380 nan 0.000 0.541 219 G N -0.098 108.624 108.800 -0.130 0.000 2.148 219 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 219 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 219 G C -0.100 174.768 174.900 -0.052 0.000 0.981 219 G CA 0.891 45.946 45.100 -0.075 0.000 0.670 219 G HN 0.704 nan 8.290 nan 0.000 0.528 220 K N 0.290 120.663 120.400 -0.046 0.000 2.443 220 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 220 K C -1.549 175.056 176.600 0.007 0.000 0.933 220 K CA -0.951 55.326 56.287 -0.016 0.000 0.792 220 K CB 1.475 33.968 32.500 -0.011 0.000 1.185 220 K HN -0.085 nan 8.250 nan 0.000 0.425 221 D N 2.326 122.730 120.400 0.007 0.000 2.264 221 D HA 0.289 4.929 4.640 -0.000 0.000 0.250 221 D C -0.955 175.348 176.300 0.004 0.000 1.113 221 D CA 0.208 54.216 54.000 0.013 0.000 0.871 221 D CB 1.770 42.579 40.800 0.015 0.000 1.167 221 D HN 0.484 nan 8.370 nan 0.000 0.447 222 T N 2.147 116.693 114.554 -0.013 0.000 2.824 222 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 222 T C -0.031 174.656 174.700 -0.022 0.000 0.993 222 T CA -0.802 61.274 62.100 -0.041 0.000 0.967 222 T CB 1.668 70.446 68.868 -0.151 0.000 0.960 222 T HN 0.167 nan 8.240 nan 0.000 0.441 223 K N 3.450 123.854 120.400 0.006 0.000 2.249 223 K HA 0.565 4.885 4.320 -0.000 0.000 0.280 223 K C -1.046 175.573 176.600 0.033 0.000 1.033 223 K CA -0.404 55.897 56.287 0.024 0.000 0.946 223 K CB 0.452 32.969 32.500 0.028 0.000 1.005 223 K HN 0.533 nan 8.250 nan 0.000 0.469 224 I N 2.522 123.112 120.570 0.034 0.000 2.533 224 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 224 I C -0.665 175.458 176.117 0.010 0.000 1.056 224 I CA -0.639 60.689 61.300 0.047 0.000 1.057 224 I CB 2.178 40.215 38.000 0.062 0.000 1.240 224 I HN 0.541 nan 8.210 nan 0.000 0.423 225 S N 6.296 121.984 115.700 -0.020 0.000 2.420 225 S HA 0.444 4.914 4.470 -0.000 0.000 0.313 225 S C 0.856 175.374 174.600 -0.137 0.000 1.079 225 S CA -0.604 57.541 58.200 -0.090 0.000 1.104 225 S CB 0.534 63.681 63.200 -0.088 0.000 0.969 225 S HN 0.623 nan 8.310 nan 0.000 0.471 226 L N 4.628 125.768 121.223 -0.138 0.000 2.376 226 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 226 L C 2.001 178.651 176.870 -0.367 0.000 1.133 226 L CA 0.729 55.515 54.840 -0.091 0.000 0.816 226 L CB -0.545 41.606 42.059 0.154 0.000 0.933 226 L HN 0.818 nan 8.230 nan 0.000 0.449 227 Y N 1.276 120.937 120.300 -1.065 0.000 2.114 227 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 227 Y C 2.509 178.088 175.900 -0.536 0.000 1.143 227 Y CA 1.482 58.765 58.100 -1.362 0.000 1.135 227 Y CB -0.330 37.267 38.460 -1.439 0.000 0.980 227 Y HN 0.067 nan 8.280 nan 0.000 0.499 228 A N 1.326 123.803 122.820 -0.571 0.000 1.902 228 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 228 A C 1.638 179.014 177.584 -0.347 0.000 1.181 228 A CA 0.955 52.709 52.037 -0.470 0.000 0.623 228 A CB -1.168 17.717 19.000 -0.193 0.000 0.818 228 A HN 0.514 nan 8.150 nan 0.000 0.443 232 K N -0.275 119.903 120.400 -0.370 0.000 2.373 232 K HA 0.362 4.682 4.320 -0.000 0.000 0.200 232 K C 0.704 177.193 176.600 -0.185 0.000 1.054 232 K CA 0.804 56.913 56.287 -0.296 0.000 1.065 232 K CB 1.307 33.565 32.500 -0.403 0.000 0.886 232 K HN 0.343 nan 8.250 nan 0.000 0.546 233 G N 2.859 111.560 108.800 -0.165 0.000 2.176 233 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 233 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 233 G C -0.446 174.387 174.900 -0.111 0.000 1.024 233 G CA 0.430 45.462 45.100 -0.114 0.000 0.755 233 G HN 0.310 nan 8.290 nan 0.000 0.507 234 D N 0.332 120.651 120.400 -0.134 0.000 2.422 234 D HA 0.341 4.981 4.640 -0.000 0.000 0.227 234 D C 1.773 178.010 176.300 -0.105 0.000 1.190 234 D CA -0.566 53.366 54.000 -0.113 0.000 0.905 234 D CB -0.085 40.643 40.800 -0.120 0.000 1.034 234 D HN 0.238 nan 8.370 nan 0.000 0.507 235 L N 2.462 123.627 121.223 -0.096 0.000 2.552 235 L HA -0.045 4.295 4.340 -0.000 0.000 0.227 235 L C 2.065 178.855 176.870 -0.132 0.000 1.146 235 L CA 0.336 55.114 54.840 -0.103 0.000 0.858 235 L CB -0.264 41.741 42.059 -0.089 0.000 0.969 235 L HN 0.334 nan 8.230 nan 0.000 0.451 236 T N -0.480 114.001 114.554 -0.121 0.000 2.897 236 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 236 T C 1.825 176.415 174.700 -0.183 0.000 1.084 236 T CA 1.103 63.119 62.100 -0.140 0.000 1.123 236 T CB -0.064 68.753 68.868 -0.084 0.000 0.865 236 T HN 0.328 nan 8.240 nan 0.000 0.496 237 Q N 0.684 120.407 119.800 -0.127 0.000 2.432 237 Q HA 0.181 4.521 4.340 -0.000 0.000 0.205 237 Q C 0.769 176.729 176.000 -0.067 0.000 0.945 237 Q CA 0.161 55.933 55.803 -0.051 0.000 0.924 237 Q CB -0.221 28.496 28.738 -0.034 0.000 1.016 237 Q HN 0.364 nan 8.270 nan 0.000 0.503 238 N N 0.770 119.356 118.700 -0.189 0.000 2.524 238 N HA 0.146 4.886 4.740 -0.000 0.000 0.283 238 N C -1.288 174.000 175.510 -0.370 0.000 1.142 238 N CA 0.013 52.975 53.050 -0.147 0.000 0.984 238 N CB 0.548 38.968 38.487 -0.112 0.000 1.155 238 N HN -0.023 nan 8.380 nan 0.000 0.467 239 H N 0.181 119.227 119.070 -0.040 0.000 2.930 239 H HA 0.391 4.947 4.556 -0.000 0.000 0.371 239 H C -0.943 174.339 175.328 -0.075 0.000 1.169 239 H CA -0.800 55.225 56.048 -0.038 0.000 1.157 239 H CB 1.149 30.900 29.762 -0.019 0.000 1.789 239 H HN 0.337 nan 8.280 nan 0.000 0.547 240 L N 2.307 123.545 121.223 0.024 0.000 2.416 240 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 240 L C -1.001 175.740 176.870 -0.214 0.000 1.161 240 L CA 0.163 54.913 54.840 -0.150 0.000 0.845 240 L CB 0.040 41.968 42.059 -0.218 0.000 1.119 240 L HN 0.494 nan 8.230 nan 0.000 0.464 241 L N 5.512 126.561 121.223 -0.290 0.000 2.334 241 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 241 L C -0.979 175.681 176.870 -0.350 0.000 1.036 241 L CA -0.586 54.141 54.840 -0.188 0.000 0.807 241 L CB 1.192 43.198 42.059 -0.088 0.000 1.231 241 L HN 0.544 nan 8.230 nan 0.000 0.438 242 Y N -0.651 119.649 120.300 -0.000 0.000 2.633 242 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 242 Y C 0.253 176.171 175.900 0.030 0.000 1.045 242 Y CA -1.143 56.984 58.100 0.044 0.000 1.098 242 Y CB 1.078 39.553 38.460 0.024 0.000 1.296 242 Y HN 0.508 nan 8.280 nan 0.000 0.494 243 H N 0.175 119.406 119.070 0.270 0.000 3.094 243 H HA 0.202 4.758 4.556 -0.000 0.000 0.320 243 H C 0.957 176.386 175.328 0.170 0.000 1.000 243 H CA 1.051 57.194 56.048 0.159 0.000 1.413 243 H CB 0.210 30.053 29.762 0.136 0.000 1.405 243 H HN 0.930 nan 8.280 nan 0.000 0.586 244 G N 3.057 111.960 108.800 0.172 0.000 2.195 244 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 244 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 244 G C -0.229 174.803 174.900 0.219 0.000 0.984 244 G CA 0.225 45.455 45.100 0.218 0.000 0.633 244 G HN 0.735 nan 8.290 nan 0.000 0.525 245 D N 0.393 120.896 120.400 0.172 0.000 2.399 245 D HA 0.504 5.144 4.640 -0.000 0.000 0.241 245 D C 0.831 177.273 176.300 0.237 0.000 1.133 245 D CA 0.334 54.453 54.000 0.197 0.000 0.890 245 D CB 0.824 41.737 40.800 0.189 0.000 1.201 245 D HN 0.373 nan 8.370 nan 0.000 0.432 246 I N 1.933 122.634 120.570 0.218 0.000 2.378 246 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 246 I C -0.616 175.613 176.117 0.186 0.000 0.992 246 I CA -0.957 60.486 61.300 0.237 0.000 1.154 246 I CB 1.539 39.649 38.000 0.184 0.000 1.315 246 I HN 0.023 nan 8.210 nan 0.000 0.448 247 L N 7.783 129.119 121.223 0.188 0.000 2.295 247 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 247 L C -1.282 175.711 176.870 0.206 0.000 1.018 247 L CA -0.181 54.751 54.840 0.154 0.000 0.841 247 L CB 0.724 42.840 42.059 0.096 0.000 1.218 247 L HN 0.402 nan 8.230 nan 0.000 0.424 248 F N 6.211 126.196 119.950 0.058 0.000 2.411 248 F HA 0.642 5.169 4.527 -0.000 0.000 0.352 248 F C -0.734 175.098 175.800 0.055 0.000 1.123 248 F CA -0.862 57.171 58.000 0.055 0.000 1.044 248 F CB 0.981 40.008 39.000 0.046 0.000 1.135 248 F HN 0.302 nan 8.300 nan 0.000 0.461 249 I N 9.107 129.228 120.570 -0.749 0.000 2.328 249 I HA 0.356 4.525 4.170 -0.000 0.000 0.287 249 I C -2.145 173.404 176.117 -0.947 0.000 1.012 249 I CA -2.471 58.470 61.300 -0.598 0.000 1.195 249 I CB 0.772 38.619 38.000 -0.256 0.000 1.350 249 I HN 0.393 nan 8.210 nan 0.000 0.464 250 P HA 0.241 nan 4.420 nan 0.000 0.276 250 P C -0.356 176.861 177.300 -0.138 0.000 1.261 250 P CA -0.478 62.412 63.100 -0.350 0.000 0.800 250 P CB 0.841 32.556 31.700 0.024 0.000 1.066 251 S N 0.101 115.789 115.700 -0.020 0.000 2.707 251 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 251 S C 0.976 175.586 174.600 0.018 0.000 1.179 251 S CA -0.601 57.598 58.200 -0.003 0.000 0.992 251 S CB -0.058 63.155 63.200 0.021 0.000 1.030 251 S HN 0.531 nan 8.310 nan 0.000 0.554 252 N N -0.166 118.538 118.700 0.006 0.000 2.421 252 N HA 0.016 4.756 4.740 -0.000 0.000 0.201 252 N C -0.044 175.463 175.510 -0.006 0.000 1.198 252 N CA 0.048 53.098 53.050 -0.000 0.000 0.838 252 N CB -0.513 37.964 38.487 -0.017 0.000 1.011 252 N HN 0.528 nan 8.380 nan 0.000 0.463 253 D N 1.216 121.629 120.400 0.021 0.000 2.221 253 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 253 D C 0.634 176.952 176.300 0.030 0.000 0.982 253 D CA 1.280 55.300 54.000 0.032 0.000 0.857 253 D CB -0.083 40.755 40.800 0.064 0.000 0.934 253 D HN 0.631 nan 8.370 nan 0.000 0.475 254 D N -0.576 119.850 120.400 0.043 0.000 2.363 254 D HA -0.034 4.606 4.640 -0.000 0.000 0.214 254 D C 0.635 176.876 176.300 -0.099 0.000 1.093 254 D CA -0.101 53.934 54.000 0.057 0.000 0.837 254 D CB -0.644 40.268 40.800 0.187 0.000 0.948 254 D HN 0.167 nan 8.370 nan 0.000 0.507 255 L N 0.660 121.808 121.223 -0.126 0.000 2.796 255 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 255 L C 0.343 177.022 176.870 -0.318 0.000 1.344 255 L CA -0.289 54.441 54.840 -0.185 0.000 1.245 255 L CB -0.261 41.740 42.059 -0.097 0.000 1.556 255 L HN -0.223 nan 8.230 nan 0.000 0.423 256 K N 1.287 121.341 120.400 -0.577 0.000 2.298 256 K HA 0.481 4.801 4.320 -0.000 0.000 0.280 256 K C -0.354 175.729 176.600 -0.861 0.000 1.032 256 K CA -0.269 55.571 56.287 -0.746 0.000 0.958 256 K CB 2.569 34.507 32.500 -0.936 0.000 0.978 256 K HN -0.019 nan 8.250 nan 0.000 0.472 257 V N 4.219 123.658 119.914 -0.792 0.000 2.709 257 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 257 V C -1.083 174.594 176.094 -0.694 0.000 1.062 257 V CA -0.928 60.971 62.300 -0.669 0.000 0.901 257 V CB 1.375 33.035 31.823 -0.271 0.000 1.003 257 V HN 0.482 nan 8.190 nan 0.000 0.425 258 F N 3.499 123.472 119.950 0.038 0.000 2.444 258 F HA 0.784 5.311 4.527 -0.000 0.000 0.342 258 F C 0.163 176.012 175.800 0.082 0.000 1.121 258 F CA -0.809 57.227 58.000 0.061 0.000 0.997 258 F CB 1.514 40.563 39.000 0.082 0.000 1.130 258 F HN 0.175 nan 8.300 nan 0.000 0.454 262 E N 1.053 121.171 120.200 -0.135 0.000 2.261 262 E HA 0.446 4.796 4.350 -0.000 0.000 0.308 262 E C 0.483 177.050 176.600 -0.054 0.000 1.400 262 E CA -0.264 56.099 56.400 -0.062 0.000 1.542 262 E CB -0.102 29.564 29.700 -0.057 0.000 1.369 262 E HN 0.741 nan 8.360 nan 0.000 0.493 263 V N -1.848 118.047 119.914 -0.031 0.000 3.096 263 V HA 0.725 4.845 4.120 -0.000 0.000 0.319 263 V C 1.527 177.621 176.094 -0.001 0.000 1.103 263 V CA -0.333 61.957 62.300 -0.017 0.000 1.016 263 V CB 1.311 33.130 31.823 -0.006 0.000 1.090 263 V HN 0.209 nan 8.190 nan 0.000 0.449 264 G N -0.220 108.581 108.800 0.001 0.000 2.418 264 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 264 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 264 G C 0.648 175.556 174.900 0.013 0.000 1.158 264 G CA 1.114 46.218 45.100 0.006 0.000 0.771 264 G HN 0.820 nan 8.290 nan 0.000 0.545 265 K N 0.529 120.939 120.400 0.018 0.000 2.652 265 K HA 0.214 4.534 4.320 -0.000 0.000 0.249 265 K C -0.799 175.823 176.600 0.037 0.000 0.986 265 K CA -0.400 55.903 56.287 0.026 0.000 0.867 265 K CB 1.073 33.586 32.500 0.022 0.000 1.201 265 K HN 0.198 nan 8.250 nan 0.000 0.450 266 Q N 1.839 121.667 119.800 0.048 0.000 2.300 266 Q HA 0.140 4.480 4.340 -0.000 0.000 0.280 266 Q C -0.655 175.390 176.000 0.075 0.000 1.033 266 Q CA 0.441 56.286 55.803 0.070 0.000 0.903 266 Q CB 0.950 29.735 28.738 0.079 0.000 1.195 266 Q HN 0.591 nan 8.270 nan 0.000 0.386 267 S N 0.955 116.712 115.700 0.095 0.000 2.596 267 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 267 S C -0.919 173.768 174.600 0.145 0.000 1.155 267 S CA -1.049 57.209 58.200 0.096 0.000 0.827 267 S CB 1.873 65.109 63.200 0.060 0.000 1.130 267 S HN 0.455 nan 8.310 nan 0.000 0.467 268 T N 2.181 116.822 114.554 0.145 0.000 2.767 268 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 268 T C -0.432 174.286 174.700 0.030 0.000 0.973 268 T CA -0.432 61.764 62.100 0.160 0.000 0.996 268 T CB 0.033 69.039 68.868 0.230 0.000 0.927 268 T HN 0.395 nan 8.240 nan 0.000 0.456 269 L N 2.747 123.931 121.223 -0.065 0.000 2.322 269 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 269 L C 0.299 177.085 176.870 -0.140 0.000 1.012 269 L CA -1.148 53.642 54.840 -0.083 0.000 0.815 269 L CB 1.769 43.779 42.059 -0.082 0.000 1.295 269 L HN 0.413 nan 8.230 nan 0.000 0.438 273 R N -0.387 120.086 120.500 -0.045 0.000 2.280 273 R HA 0.107 4.447 4.340 -0.000 0.000 0.207 273 R C 1.458 177.872 176.300 0.190 0.000 1.043 273 R CA 1.341 57.446 56.100 0.009 0.000 1.006 273 R CB -0.248 29.846 30.300 -0.343 0.000 0.885 273 R HN 0.517 nan 8.270 nan 0.000 0.467 274 S N -0.730 115.010 115.700 0.066 0.000 2.548 274 S HA 0.231 4.701 4.470 -0.000 0.000 0.215 274 S C 0.982 175.566 174.600 -0.026 0.000 0.976 274 S CA 0.008 58.232 58.200 0.040 0.000 0.908 274 S CB 0.447 63.654 63.200 0.013 0.000 0.781 274 S HN 0.477 nan 8.310 nan 0.000 0.519 278 L N 1.896 123.201 121.223 0.137 0.000 2.012 278 L HA 0.195 4.535 4.340 -0.000 0.000 0.210 278 L C 2.844 179.734 176.870 0.034 0.000 1.073 278 L CA 2.997 57.893 54.840 0.093 0.000 0.748 278 L CB -1.445 40.646 42.059 0.054 0.000 0.891 278 L HN 1.002 nan 8.230 nan 0.000 0.431 279 A N -0.721 122.115 122.820 0.027 0.000 1.908 279 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 279 A C 2.357 179.944 177.584 0.005 0.000 1.181 279 A CA 1.941 53.983 52.037 0.008 0.000 0.627 279 A CB -0.810 18.194 19.000 0.007 0.000 0.818 279 A HN 0.684 nan 8.150 nan 0.000 0.445 280 E N -0.232 119.972 120.200 0.007 0.000 2.106 280 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 280 E C 2.119 178.718 176.600 -0.002 0.000 0.984 280 E CA 0.950 57.349 56.400 -0.001 0.000 0.806 280 E CB -0.273 29.423 29.700 -0.006 0.000 0.750 280 E HN 0.531 nan 8.360 nan 0.000 0.458 281 A N 1.080 123.902 122.820 0.004 0.000 1.908 281 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 281 A C 2.184 179.772 177.584 0.007 0.000 1.181 281 A CA 1.315 53.355 52.037 0.004 0.000 0.627 281 A CB -0.672 18.337 19.000 0.015 0.000 0.818 281 A HN 0.312 nan 8.150 nan 0.000 0.445 282 L N -0.814 120.412 121.223 0.005 0.000 2.027 282 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 282 L C 2.864 179.732 176.870 -0.003 0.000 1.074 282 L CA 1.133 55.972 54.840 -0.001 0.000 0.745 282 L CB -0.887 41.166 42.059 -0.010 0.000 0.898 282 L HN 0.468 nan 8.230 nan 0.000 0.433 283 G N -0.119 108.679 108.800 -0.004 0.000 2.422 283 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 283 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 283 G C 1.341 176.240 174.900 -0.003 0.000 1.146 283 G CA 0.747 45.844 45.100 -0.004 0.000 0.769 283 G HN 0.325 nan 8.290 nan 0.000 0.547 284 N N 1.056 119.754 118.700 -0.003 0.000 2.381 284 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 284 N C 1.810 177.322 175.510 0.003 0.000 1.025 284 N CA 0.926 53.975 53.050 -0.003 0.000 0.888 284 N CB -0.180 38.303 38.487 -0.008 0.000 0.965 284 N HN 0.316 nan 8.380 nan 0.000 0.438 285 A N 0.445 123.270 122.820 0.007 0.000 2.462 285 A HA 0.149 4.469 4.320 -0.000 0.000 0.261 285 A C 0.016 177.605 177.584 0.009 0.000 1.323 285 A CA -0.235 51.810 52.037 0.013 0.000 0.913 285 A CB -0.441 18.572 19.000 0.021 0.000 1.028 285 A HN 0.270 nan 8.150 nan 0.000 0.511 286 E N -1.390 118.813 120.200 0.004 0.000 2.637 286 E HA -0.176 4.174 4.350 -0.000 0.000 0.265 286 E C 0.640 177.239 176.600 -0.002 0.000 1.073 286 E CA 0.448 56.849 56.400 0.002 0.000 0.778 286 E CB -2.385 27.318 29.700 0.004 0.000 1.362 286 E HN 1.889 nan 8.360 nan 0.000 0.413 287 G N -0.280 108.517 108.800 -0.004 0.000 2.758 287 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 287 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 287 G C -0.032 174.859 174.900 -0.015 0.000 1.389 287 G CA -0.433 44.662 45.100 -0.010 0.000 0.845 287 G HN 0.252 nan 8.290 nan 0.000 0.572 288 I N 0.771 121.327 120.570 -0.023 0.000 2.710 288 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 288 I C 1.521 177.624 176.117 -0.023 0.000 1.181 288 I CA 0.786 62.067 61.300 -0.032 0.000 1.430 288 I CB 1.067 39.044 38.000 -0.038 0.000 1.367 288 I HN 0.663 nan 8.210 nan 0.000 0.577 289 S N 6.077 121.763 115.700 -0.023 0.000 2.466 289 S HA 0.030 4.500 4.470 -0.000 0.000 0.286 289 S C 1.074 175.667 174.600 -0.013 0.000 1.221 289 S CA -0.615 57.577 58.200 -0.014 0.000 1.091 289 S CB 0.571 63.765 63.200 -0.010 0.000 0.956 289 S HN 0.535 nan 8.310 nan 0.000 0.501 290 Q N 2.985 122.779 119.800 -0.010 0.000 2.167 290 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 290 Q C 0.489 176.486 176.000 -0.004 0.000 0.970 290 Q CA 1.148 56.946 55.803 -0.009 0.000 0.855 290 Q CB -0.277 28.457 28.738 -0.007 0.000 0.911 290 Q HN 0.759 nan 8.270 nan 0.000 0.438 294 D N 1.188 121.584 120.400 -0.007 0.000 2.443 294 D HA 0.613 5.253 4.640 -0.000 0.000 0.221 294 D C 1.027 177.311 176.300 -0.027 0.000 1.097 294 D CA -0.134 53.866 54.000 0.000 0.000 0.865 294 D CB 1.293 42.113 40.800 0.034 0.000 1.034 294 D HN 0.777 nan 8.370 nan 0.000 0.511 295 A N 2.794 125.592 122.820 -0.036 0.000 2.206 295 A HA -0.063 4.257 4.320 -0.000 0.000 0.211 295 A C 1.864 179.398 177.584 -0.083 0.000 1.158 295 A CA 1.186 53.187 52.037 -0.060 0.000 0.761 295 A CB -0.442 18.530 19.000 -0.048 0.000 0.801 295 A HN 0.599 nan 8.150 nan 0.000 0.473 296 T N -3.536 110.977 114.554 -0.069 0.000 3.118 296 T HA 0.196 4.546 4.350 -0.000 0.000 0.260 296 T C 0.993 175.588 174.700 -0.175 0.000 1.139 296 T CA 0.882 62.927 62.100 -0.093 0.000 1.085 296 T CB -0.075 68.764 68.868 -0.047 0.000 0.934 296 T HN 0.410 nan 8.240 nan 0.000 0.518 297 G N 1.347 110.045 108.800 -0.171 0.000 4.662 297 G HA2 0.586 4.546 3.960 -0.000 0.000 0.328 297 G HA3 0.586 4.546 3.960 -0.000 0.000 0.328 297 G C -0.446 174.226 174.900 -0.379 0.000 1.451 297 G CA -0.689 44.241 45.100 -0.283 0.000 1.154 297 G HN 0.554 nan 8.290 nan 0.000 0.547 298 I N 1.204 121.451 120.570 -0.539 0.000 2.354 298 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 298 I C -0.858 175.005 176.117 -0.424 0.000 1.007 298 I CA -0.657 60.448 61.300 -0.325 0.000 1.167 298 I CB 1.256 39.134 38.000 -0.204 0.000 1.320 298 I HN 0.077 nan 8.210 nan 0.000 0.458 299 F N 5.214 125.192 119.950 0.046 0.000 2.546 299 F HA 0.590 5.117 4.527 -0.000 0.000 0.320 299 F C -0.093 175.767 175.800 0.100 0.000 1.076 299 F CA -0.932 57.126 58.000 0.096 0.000 0.928 299 F CB 1.985 41.101 39.000 0.193 0.000 1.189 299 F HN -0.045 nan 8.300 nan 0.000 0.465 300 V N 3.477 123.575 119.914 0.306 0.000 2.448 300 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 300 V C -0.696 175.631 176.094 0.387 0.000 1.025 300 V CA -0.826 61.654 62.300 0.301 0.000 0.859 300 V CB 1.725 33.677 31.823 0.215 0.000 0.988 300 V HN 0.502 nan 8.190 nan 0.000 0.431 301 V N 5.763 125.867 119.914 0.316 0.000 2.417 301 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 301 V C -0.005 176.246 176.094 0.263 0.000 1.024 301 V CA -0.641 61.806 62.300 0.246 0.000 0.861 301 V CB 1.553 33.471 31.823 0.158 0.000 0.985 301 V HN 0.895 nan 8.190 nan 0.000 0.436 302 R N 3.674 124.328 120.500 0.257 0.000 2.532 302 R HA 0.401 4.741 4.340 -0.000 0.000 0.297 302 R C -0.371 176.039 176.300 0.184 0.000 0.984 302 R CA -0.603 55.653 56.100 0.260 0.000 0.884 302 R CB 1.699 32.221 30.300 0.370 0.000 1.182 302 R HN 0.838 nan 8.270 nan 0.000 0.442 303 Q N 3.510 123.404 119.800 0.158 0.000 2.315 303 Q HA 0.010 4.350 4.340 -0.000 0.000 0.289 303 Q C -1.193 174.870 176.000 0.104 0.000 1.044 303 Q CA 0.124 55.993 55.803 0.110 0.000 0.920 303 Q CB 0.703 29.496 28.738 0.091 0.000 1.214 303 Q HN 0.461 nan 8.270 nan 0.000 0.392 304 L N 4.757 126.028 121.223 0.081 0.000 2.305 304 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 304 L C -1.150 175.751 176.870 0.053 0.000 1.013 304 L CA 0.032 54.918 54.840 0.076 0.000 0.819 304 L CB 1.443 43.550 42.059 0.080 0.000 1.227 304 L HN 0.553 nan 8.230 nan 0.000 0.417 305 K N 3.392 123.822 120.400 0.049 0.000 2.156 305 K HA 0.615 4.935 4.320 -0.000 0.000 0.254 305 K C 0.610 177.228 176.600 0.030 0.000 0.950 305 K CA -0.186 56.120 56.287 0.033 0.000 0.849 305 K CB 1.519 34.037 32.500 0.029 0.000 1.100 305 K HN 0.850 nan 8.250 nan 0.000 0.434 306 G N 2.137 110.950 108.800 0.022 0.000 2.258 306 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.274 306 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.274 306 G C -0.220 174.695 174.900 0.025 0.000 1.021 306 G CA 0.621 45.733 45.100 0.020 0.000 0.798 306 G HN 0.745 nan 8.290 nan 0.000 0.507 307 D N -1.351 119.066 120.400 0.029 0.000 2.389 307 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 307 D C 1.377 177.691 176.300 0.024 0.000 1.128 307 D CA -0.262 53.758 54.000 0.032 0.000 0.884 307 D CB 0.385 41.208 40.800 0.039 0.000 1.194 307 D HN 0.206 nan 8.370 nan 0.000 0.441 308 R N 1.305 121.819 120.500 0.024 0.000 2.334 308 R HA 0.108 4.448 4.340 -0.000 0.000 0.216 308 R C 0.490 176.800 176.300 0.017 0.000 0.905 308 R CA 0.347 56.458 56.100 0.018 0.000 1.064 308 R CB 0.443 30.753 30.300 0.017 0.000 1.046 308 R HN 0.417 nan 8.270 nan 0.000 0.508 309 T N -1.707 112.859 114.554 0.019 0.000 3.176 309 T HA 0.241 4.591 4.350 -0.000 0.000 0.263 309 T C 1.042 175.752 174.700 0.016 0.000 1.021 309 T CA 0.304 62.414 62.100 0.017 0.000 0.905 309 T CB 1.171 70.050 68.868 0.018 0.000 1.057 309 T HN 0.337 nan 8.240 nan 0.000 0.558 310 G N 2.217 111.027 108.800 0.016 0.000 2.179 310 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 310 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 310 G C 0.151 175.062 174.900 0.019 0.000 0.977 310 G CA -0.342 44.768 45.100 0.015 0.000 0.641 310 G HN 0.449 nan 8.290 nan 0.000 0.533 311 K N 0.634 121.047 120.400 0.022 0.000 2.401 311 K HA 0.394 4.714 4.320 -0.000 0.000 0.278 311 K C 1.644 178.261 176.600 0.028 0.000 1.018 311 K CA 0.401 56.704 56.287 0.026 0.000 0.981 311 K CB 1.102 33.621 32.500 0.032 0.000 0.933 311 K HN 0.653 nan 8.250 nan 0.000 0.477 312 I N -1.808 118.778 120.570 0.027 0.000 4.070 312 I HA 0.300 4.470 4.170 -0.000 0.000 0.328 312 I C 0.303 176.442 176.117 0.037 0.000 1.298 312 I CA -0.204 61.109 61.300 0.022 0.000 1.173 312 I CB 0.755 38.757 38.000 0.003 0.000 1.051 312 I HN 0.328 nan 8.210 nan 0.000 0.409 313 A N 0.583 123.429 122.820 0.044 0.000 2.589 313 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 313 A C -1.861 175.755 177.584 0.053 0.000 1.062 313 A CA -0.595 51.476 52.037 0.057 0.000 0.686 313 A CB 1.261 20.291 19.000 0.049 0.000 1.282 313 A HN 0.120 nan 8.150 nan 0.000 0.404 314 D N 0.895 121.331 120.400 0.060 0.000 2.163 314 D HA 0.628 5.268 4.640 -0.000 0.000 0.248 314 D C -0.701 175.541 176.300 -0.097 0.000 1.035 314 D CA 0.248 54.234 54.000 -0.023 0.000 0.872 314 D CB 1.687 42.423 40.800 -0.106 0.000 1.183 314 D HN 0.425 nan 8.370 nan 0.000 0.445 315 I N 2.310 122.795 120.570 -0.141 0.000 2.418 315 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 315 I C -0.966 175.122 176.117 -0.049 0.000 1.008 315 I CA -0.835 60.461 61.300 -0.006 0.000 1.104 315 I CB 1.129 39.163 38.000 0.057 0.000 1.264 315 I HN 0.156 nan 8.210 nan 0.000 0.438 316 Y N 4.734 125.191 120.300 0.261 0.000 2.331 316 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 316 Y C 0.151 176.092 175.900 0.067 0.000 0.976 316 Y CA -0.542 57.647 58.100 0.148 0.000 1.137 316 Y CB 1.315 39.756 38.460 -0.030 0.000 1.172 316 Y HN 0.464 nan 8.280 nan 0.000 0.478 317 Q N 3.956 123.838 119.800 0.136 0.000 2.348 317 Q HA 0.442 4.782 4.340 -0.000 0.000 0.265 317 Q C -1.789 174.102 176.000 -0.182 0.000 0.998 317 Q CA -1.086 54.619 55.803 -0.163 0.000 0.831 317 Q CB 1.115 29.760 28.738 -0.156 0.000 1.251 317 Q HN 0.725 nan 8.270 nan 0.000 0.456 318 L N 4.846 125.909 121.223 -0.267 0.000 2.265 318 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 318 L C -0.801 175.945 176.870 -0.207 0.000 1.058 318 L CA -0.098 54.624 54.840 -0.197 0.000 0.809 318 L CB 1.108 43.054 42.059 -0.189 0.000 1.179 318 L HN 0.595 nan 8.230 nan 0.000 0.429 319 N N 4.475 123.092 118.700 -0.138 0.000 2.439 319 N HA 0.340 5.080 4.740 -0.000 0.000 0.243 319 N C -0.261 175.198 175.510 -0.085 0.000 1.088 319 N CA 0.269 53.252 53.050 -0.112 0.000 0.940 319 N CB 1.228 39.671 38.487 -0.074 0.000 1.180 319 N HN 0.699 nan 8.380 nan 0.000 0.505 320 A N 3.549 126.315 122.820 -0.089 0.000 2.701 320 A HA 0.122 4.442 4.320 -0.000 0.000 0.297 320 A C 1.430 178.983 177.584 -0.051 0.000 1.197 320 A CA -0.368 51.629 52.037 -0.066 0.000 0.963 320 A CB -0.069 18.888 19.000 -0.070 0.000 1.175 320 A HN 0.740 nan 8.150 nan 0.000 0.531 321 Q N 0.527 120.299 119.800 -0.047 0.000 2.135 321 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 321 Q C 0.420 176.404 176.000 -0.027 0.000 0.981 321 Q CA 1.470 57.252 55.803 -0.035 0.000 0.856 321 Q CB 0.085 28.805 28.738 -0.030 0.000 0.902 321 Q HN 0.636 nan 8.270 nan 0.000 0.425 322 D N -1.139 119.245 120.400 -0.026 0.000 2.339 322 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 322 D C 0.244 176.531 176.300 -0.023 0.000 1.183 322 D CA 0.290 54.277 54.000 -0.021 0.000 0.859 322 D CB 1.375 42.164 40.800 -0.018 0.000 1.067 322 D HN 0.280 nan 8.370 nan 0.000 0.484 323 A N 3.236 126.044 122.820 -0.020 0.000 2.019 323 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 323 A C 2.108 179.681 177.584 -0.018 0.000 1.164 323 A CA 1.811 53.835 52.037 -0.021 0.000 0.644 323 A CB -0.465 18.525 19.000 -0.017 0.000 0.805 323 A HN 0.649 nan 8.150 nan 0.000 0.449 324 S N 0.278 115.969 115.700 -0.015 0.000 2.419 324 S HA 0.224 4.694 4.470 -0.000 0.000 0.233 324 S C 1.302 175.894 174.600 -0.013 0.000 1.016 324 S CA 0.600 58.793 58.200 -0.012 0.000 0.974 324 S CB -0.931 62.264 63.200 -0.009 0.000 0.786 324 S HN 0.993 nan 8.310 nan 0.000 0.492 328 L N 1.218 122.446 121.223 0.008 0.000 2.131 328 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 328 L C 2.475 179.370 176.870 0.043 0.000 1.092 328 L CA 2.077 56.932 54.840 0.024 0.000 0.759 328 L CB -0.841 41.226 42.059 0.013 0.000 0.903 328 L HN 0.547 nan 8.230 nan 0.000 0.435 329 G N -0.331 108.476 108.800 0.012 0.000 2.448 329 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 329 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 329 G C 1.666 176.600 174.900 0.056 0.000 1.127 329 G CA 1.214 46.326 45.100 0.021 0.000 0.766 329 G HN 0.460 nan 8.290 nan 0.000 0.552 330 T N -1.974 112.601 114.554 0.035 0.000 3.085 330 T HA 0.135 4.485 4.350 -0.000 0.000 0.263 330 T C 1.702 176.421 174.700 0.031 0.000 1.127 330 T CA 1.287 63.404 62.100 0.028 0.000 1.103 330 T CB 0.044 68.920 68.868 0.013 0.000 0.921 330 T HN 0.415 nan 8.240 nan 0.000 0.510 331 E N -0.585 119.645 120.200 0.050 0.000 2.511 331 E HA 0.308 4.657 4.350 -0.000 0.000 0.209 331 E C -0.476 176.148 176.600 0.041 0.000 0.986 331 E CA -0.471 55.948 56.400 0.032 0.000 0.974 331 E CB 0.378 30.095 29.700 0.029 0.000 1.030 331 E HN 0.565 nan 8.360 nan 0.000 0.490 332 F N 2.844 122.753 119.950 -0.070 0.000 2.404 332 F HA 0.185 4.712 4.527 -0.000 0.000 0.358 332 F C -0.046 175.694 175.800 -0.100 0.000 1.120 332 F CA -0.818 57.121 58.000 -0.101 0.000 1.144 332 F CB 0.630 39.565 39.000 -0.109 0.000 1.133 332 F HN -0.247 nan 8.300 nan 0.000 0.495 333 Q N 7.028 126.492 119.800 -0.560 0.000 2.288 333 Q HA 0.313 4.653 4.340 -0.000 0.000 0.258 333 Q C -0.364 175.392 176.000 -0.406 0.000 0.957 333 Q CA -0.294 55.288 55.803 -0.368 0.000 0.919 333 Q CB 1.850 30.397 28.738 -0.318 0.000 1.185 333 Q HN 0.728 nan 8.270 nan 0.000 0.408 334 L N 1.866 123.015 121.223 -0.123 0.000 2.439 334 L HA 0.263 4.603 4.340 -0.000 0.000 0.261 334 L C 0.636 177.454 176.870 -0.088 0.000 1.153 334 L CA -0.303 54.515 54.840 -0.037 0.000 0.808 334 L CB 0.431 42.505 42.059 0.025 0.000 1.126 334 L HN 0.404 nan 8.230 nan 0.000 0.460 335 Q N 1.302 121.077 119.800 -0.043 0.000 2.351 335 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 335 Q C -2.417 173.567 176.000 -0.027 0.000 1.077 335 Q CA -2.053 53.730 55.803 -0.034 0.000 0.843 335 Q CB 1.947 30.684 28.738 -0.002 0.000 1.367 335 Q HN 0.328 nan 8.270 nan 0.000 0.449 336 P HA -0.085 nan 4.420 nan 0.000 0.265 336 P C -1.182 176.126 177.300 0.014 0.000 1.193 336 P CA 0.677 63.700 63.100 -0.128 0.000 0.765 336 P CB 0.103 31.786 31.700 -0.028 0.000 0.823 337 Y N -1.154 119.113 120.300 -0.056 0.000 4.929 337 Y HA -0.239 4.311 4.550 -0.000 0.000 0.252 337 Y C 0.629 176.631 175.900 0.170 0.000 0.950 337 Y CA 0.484 58.644 58.100 0.101 0.000 1.935 337 Y CB -2.637 35.963 38.460 0.233 0.000 1.440 337 Y HN 0.356 nan 8.280 nan 0.000 0.567 338 D N 1.109 121.578 120.400 0.115 0.000 2.443 338 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 338 D C 0.431 176.870 176.300 0.231 0.000 1.136 338 D CA 0.466 54.575 54.000 0.182 0.000 0.879 338 D CB 0.540 41.421 40.800 0.134 0.000 1.195 338 D HN 0.222 nan 8.370 nan 0.000 0.443 339 I N 1.721 122.471 120.570 0.301 0.000 2.354 339 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 339 I C -0.237 176.042 176.117 0.270 0.000 0.989 339 I CA -0.832 60.662 61.300 0.324 0.000 1.188 339 I CB 1.712 39.893 38.000 0.302 0.000 1.342 339 I HN -0.071 nan 8.210 nan 0.000 0.457 340 V N 6.958 127.016 119.914 0.240 0.000 2.394 340 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 340 V C -0.930 175.325 176.094 0.269 0.000 1.031 340 V CA -0.606 61.822 62.300 0.214 0.000 0.881 340 V CB 1.177 33.077 31.823 0.128 0.000 0.982 340 V HN 0.506 nan 8.190 nan 0.000 0.451 341 Y N 4.706 125.116 120.300 0.183 0.000 2.391 341 Y HA 0.711 5.261 4.550 -0.000 0.000 0.341 341 Y C -0.791 175.246 175.900 0.228 0.000 0.965 341 Y CA -0.862 57.350 58.100 0.187 0.000 1.067 341 Y CB 2.073 40.630 38.460 0.161 0.000 1.199 341 Y HN 0.365 nan 8.280 nan 0.000 0.450 342 V N 5.693 125.153 119.914 -0.757 0.000 2.409 342 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 342 V C -0.127 175.533 176.094 -0.724 0.000 1.020 342 V CA -0.735 61.261 62.300 -0.506 0.000 0.848 342 V CB 1.526 33.203 31.823 -0.244 0.000 0.990 342 V HN 0.910 nan 8.190 nan 0.000 0.430 343 T N 1.578 115.952 114.554 -0.299 0.000 2.900 343 T HA 0.259 4.609 4.350 -0.000 0.000 0.307 343 T C 0.310 174.999 174.700 -0.019 0.000 1.065 343 T CA -0.383 61.701 62.100 -0.026 0.000 1.105 343 T CB 0.584 69.592 68.868 0.233 0.000 0.979 343 T HN 0.595 nan 8.240 nan 0.000 0.544 344 T N 2.256 116.842 114.554 0.053 0.000 2.897 344 T HA 0.529 4.879 4.350 -0.000 0.000 0.294 344 T C 0.756 175.493 174.700 0.061 0.000 1.004 344 T CA -0.437 61.692 62.100 0.049 0.000 1.106 344 T CB 0.633 69.543 68.868 0.070 0.000 0.949 344 T HN 0.982 nan 8.240 nan 0.000 0.520 345 A N 4.888 127.735 122.820 0.045 0.000 2.567 345 A HA 0.258 4.578 4.320 -0.000 0.000 0.240 345 A C -1.003 176.622 177.584 0.068 0.000 1.053 345 A CA -1.008 51.057 52.037 0.047 0.000 0.755 345 A CB -0.302 18.719 19.000 0.034 0.000 0.978 345 A HN 0.561 nan 8.150 nan 0.000 0.507 346 P HA -0.214 nan 4.420 nan 0.000 0.216 346 P C 1.425 178.793 177.300 0.113 0.000 1.157 346 P CA 1.264 64.412 63.100 0.080 0.000 0.880 346 P CB -0.005 31.721 31.700 0.044 0.000 0.791 347 L N -1.523 119.747 121.223 0.079 0.000 2.141 347 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 347 L C 2.334 179.314 176.870 0.184 0.000 1.094 347 L CA 1.114 56.020 54.840 0.109 0.000 0.763 347 L CB -0.783 41.299 42.059 0.039 0.000 0.908 347 L HN -0.108 nan 8.230 nan 0.000 0.437 348 V N -0.261 119.727 119.914 0.124 0.000 2.358 348 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 348 V C 2.566 178.731 176.094 0.119 0.000 1.047 348 V CA 1.601 63.965 62.300 0.107 0.000 1.035 348 V CB -0.595 31.270 31.823 0.069 0.000 0.658 348 V HN 0.427 nan 8.190 nan 0.000 0.452 349 R N -0.826 119.752 120.500 0.130 0.000 2.081 349 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 349 R C 2.246 178.634 176.300 0.147 0.000 1.131 349 R CA 1.833 58.004 56.100 0.120 0.000 0.960 349 R CB -0.501 29.870 30.300 0.119 0.000 0.856 349 R HN 0.726 nan 8.270 nan 0.000 0.436 350 W N 2.579 123.887 121.300 0.014 0.000 2.335 350 W HA -0.251 4.409 4.660 0.000 0.000 0.311 350 W C 1.408 177.932 176.519 0.008 0.000 1.213 350 W CA 1.840 59.191 57.345 0.010 0.000 1.274 350 W CB -0.428 29.037 29.460 0.009 0.000 1.148 350 W HN 0.085 nan 8.180 nan 0.000 0.498 351 N N 0.518 119.294 118.700 0.127 0.000 2.396 351 N HA -0.127 4.613 4.740 -0.000 0.000 0.180 351 N C 1.893 177.366 175.510 -0.062 0.000 1.028 351 N CA 1.233 54.285 53.050 0.004 0.000 0.893 351 N CB -0.374 38.187 38.487 0.123 0.000 0.967 351 N HN 0.113 nan 8.380 nan 0.000 0.440 352 R N -0.706 119.777 120.500 -0.029 0.000 2.148 352 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 352 R C 1.684 177.929 176.300 -0.092 0.000 1.103 352 R CA 0.797 56.873 56.100 -0.040 0.000 0.983 352 R CB -0.014 30.283 30.300 -0.004 0.000 0.874 352 R HN 0.120 nan 8.270 nan 0.000 0.451 353 V N 0.693 120.507 119.914 -0.167 0.000 2.300 353 V HA -0.180 3.940 4.120 -0.000 0.000 0.241 353 V C 2.124 178.060 176.094 -0.263 0.000 1.034 353 V CA 1.204 63.371 62.300 -0.222 0.000 1.021 353 V CB -0.283 31.354 31.823 -0.310 0.000 0.662 353 V HN 0.157 nan 8.190 nan 0.000 0.458 354 I N 1.694 122.025 120.570 -0.398 0.000 2.194 354 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 354 I C 2.689 178.704 176.117 -0.170 0.000 1.093 354 I CA 2.298 63.397 61.300 -0.336 0.000 1.355 354 I CB -1.497 36.262 38.000 -0.401 0.000 1.046 354 I HN 0.526 nan 8.210 nan 0.000 0.413 355 S N 0.058 115.683 115.700 -0.126 0.000 2.474 355 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 355 S C 1.600 176.162 174.600 -0.063 0.000 0.997 355 S CA 0.593 58.751 58.200 -0.070 0.000 0.949 355 S CB -0.268 62.905 63.200 -0.045 0.000 0.766 355 S HN 0.428 nan 8.310 nan 0.000 0.517 356 Q N 0.480 120.233 119.800 -0.078 0.000 2.425 356 Q HA 0.360 4.700 4.340 -0.000 0.000 0.204 356 Q C 1.679 177.643 176.000 -0.061 0.000 0.933 356 Q CA 0.446 56.212 55.803 -0.061 0.000 0.939 356 Q CB -0.203 28.498 28.738 -0.063 0.000 1.044 356 Q HN 0.590 nan 8.270 nan 0.000 0.513 357 L N -0.773 120.404 121.223 -0.077 0.000 2.500 357 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 357 L C 2.086 178.926 176.870 -0.050 0.000 1.057 357 L CA 0.244 55.042 54.840 -0.069 0.000 0.854 357 L CB -0.156 41.845 42.059 -0.096 0.000 1.078 357 L HN -0.008 nan 8.230 nan 0.000 0.480 358 V N -2.163 117.720 119.914 -0.050 0.000 2.343 358 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 358 V C -0.393 175.686 176.094 -0.025 0.000 1.051 358 V CA 1.061 63.339 62.300 -0.037 0.000 1.036 358 V CB -2.192 29.610 31.823 -0.036 0.000 0.654 358 V HN 0.246 nan 8.190 nan 0.000 0.451 359 P HA -0.067 nan 4.420 nan 0.000 0.218 359 P C 1.849 179.146 177.300 -0.004 0.000 1.148 359 P CA 2.013 65.106 63.100 -0.011 0.000 0.822 359 P CB -0.302 31.391 31.700 -0.011 0.000 0.784 360 T N -0.316 114.232 114.554 -0.009 0.000 2.737 360 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 360 T C 1.705 176.409 174.700 0.007 0.000 1.038 360 T CA 0.910 63.008 62.100 -0.003 0.000 1.144 360 T CB -0.649 68.213 68.868 -0.011 0.000 0.866 360 T HN -0.040 nan 8.240 nan 0.000 0.434 361 I N 1.810 122.380 120.570 0.001 0.000 2.163 361 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 361 I C 2.787 178.925 176.117 0.035 0.000 1.085 361 I CA 1.498 62.806 61.300 0.012 0.000 1.347 361 I CB -1.593 36.403 38.000 -0.007 0.000 1.044 361 I HN 0.302 nan 8.210 nan 0.000 0.408 362 S N 1.067 116.775 115.700 0.013 0.000 2.368 362 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 362 S C 2.195 176.842 174.600 0.078 0.000 1.029 362 S CA 1.481 59.694 58.200 0.021 0.000 0.988 362 S CB -0.688 62.504 63.200 -0.012 0.000 0.838 362 S HN 0.484 nan 8.310 nan 0.000 0.462 363 G N 0.903 109.733 108.800 0.050 0.000 2.418 363 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 363 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 363 G C 1.505 176.437 174.900 0.054 0.000 1.158 363 G CA 1.025 46.154 45.100 0.048 0.000 0.771 363 G HN 0.473 nan 8.290 nan 0.000 0.545 364 V N 0.635 120.580 119.914 0.052 0.000 2.343 364 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 364 V C 2.490 178.616 176.094 0.054 0.000 1.051 364 V CA 2.103 64.428 62.300 0.041 0.000 1.036 364 V CB -0.624 31.219 31.823 0.034 0.000 0.654 364 V HN 0.584 nan 8.190 nan 0.000 0.451 365 H N 0.288 119.352 119.070 -0.009 0.000 2.289 365 H HA -0.120 4.436 4.556 -0.000 0.000 0.296 365 H C 0.903 176.223 175.328 -0.012 0.000 1.091 365 H CA 1.796 57.837 56.048 -0.012 0.000 1.274 365 H CB -0.104 29.653 29.762 -0.007 0.000 1.364 365 H HN 0.403 nan 8.280 nan 0.000 0.490 369 E N 1.364 121.412 120.200 -0.253 0.000 2.110 369 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 369 E C 1.849 178.269 176.600 -0.301 0.000 0.988 369 E CA 1.769 57.954 56.400 -0.358 0.000 0.804 369 E CB -0.078 29.429 29.700 -0.321 0.000 0.745 369 E HN 0.415 nan 8.360 nan 0.000 0.458 370 T N 0.702 115.223 114.554 -0.055 0.000 2.701 370 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 370 T C 2.121 176.856 174.700 0.059 0.000 1.040 370 T CA 1.100 63.263 62.100 0.105 0.000 1.147 370 T CB -0.263 68.655 68.868 0.083 0.000 0.865 370 T HN -0.022 nan 8.240 nan 0.000 0.426 371 V N 1.459 121.368 119.914 -0.008 0.000 2.392 371 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 371 V C 2.596 178.673 176.094 -0.029 0.000 1.059 371 V CA 1.739 64.032 62.300 -0.011 0.000 1.051 371 V CB -0.631 31.177 31.823 -0.025 0.000 0.658 371 V HN 0.344 nan 8.190 nan 0.000 0.455 372 R N -1.311 119.129 120.500 -0.101 0.000 2.092 372 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 372 R C 2.358 178.607 176.300 -0.085 0.000 1.119 372 R CA 1.660 57.679 56.100 -0.136 0.000 0.970 372 R CB -0.289 29.868 30.300 -0.239 0.000 0.864 372 R HN 0.506 nan 8.270 nan 0.000 0.440 373 Y N 0.504 120.790 120.300 -0.024 0.000 2.181 373 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 373 Y C 2.081 177.973 175.900 -0.013 0.000 1.146 373 Y CA 0.802 58.891 58.100 -0.017 0.000 1.164 373 Y CB -0.149 38.301 38.460 -0.016 0.000 0.982 373 Y HN 0.071 nan 8.280 nan 0.000 0.515 374 I N 0.068 120.728 120.570 0.150 0.000 2.916 374 I HA -0.201 3.969 4.170 -0.000 0.000 0.267 374 I C 1.336 177.484 176.117 0.051 0.000 1.263 374 I CA 1.222 62.572 61.300 0.082 0.000 1.471 374 I CB -0.833 37.200 38.000 0.055 0.000 1.089 374 I HN 0.188 nan 8.210 nan 0.000 0.468 375 K N 1.141 121.567 120.400 0.044 0.000 2.551 375 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 375 K C 0.171 176.790 176.600 0.031 0.000 1.033 375 K CA -0.240 56.062 56.287 0.025 0.000 1.187 375 K CB 0.342 32.845 32.500 0.005 0.000 0.900 375 K HN 0.208 nan 8.250 nan 0.000 0.499 376 R N 0.000 120.530 120.500 0.050 0.000 2.786 376 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 376 R CA 0.000 56.129 56.100 0.049 0.000 0.921 376 R CB 0.000 30.317 30.300 0.029 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535