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_E 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 1.756 122.325 120.570 -0.002 0.000 2.512 23 I HA 0.309 4.479 4.170 -0.000 0.000 0.247 23 I C 0.542 176.658 176.117 -0.002 0.000 1.094 23 I CA 0.454 61.753 61.300 -0.002 0.000 1.427 23 I CB 0.235 38.234 38.000 -0.002 0.000 1.149 23 I HN 0.515 nan 8.210 nan 0.000 0.438 24 I N 2.464 123.033 120.570 -0.003 0.000 2.371 24 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 24 I C -2.091 174.025 176.117 -0.003 0.000 1.028 24 I CA -1.796 59.502 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 -0.075 nan 8.210 nan 0.000 0.501 25 P HA 0.347 nan 4.420 nan 0.000 0.274 25 P C 0.437 177.736 177.300 -0.002 0.000 1.246 25 P CA 0.204 63.303 63.100 -0.002 0.000 0.795 25 P CB 0.580 32.279 31.700 -0.002 0.000 1.006 26 G N 0.367 109.166 108.800 -0.001 0.000 2.598 26 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.244 26 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.244 26 G C -1.003 173.897 174.900 -0.001 0.000 1.302 26 G CA -0.448 44.651 45.100 -0.001 0.000 0.903 26 G HN 0.643 nan 8.290 nan 0.000 0.575 27 Q N -0.803 118.996 119.800 -0.001 0.000 2.416 27 Q HA 0.676 5.015 4.340 -0.000 0.000 0.279 27 Q C 0.281 176.280 176.000 -0.002 0.000 1.101 27 Q CA -0.449 55.353 55.803 -0.001 0.000 0.830 27 Q CB 2.182 30.919 28.738 -0.001 0.000 1.402 27 Q HN 1.309 nan 8.270 nan 0.000 0.445 28 G N 0.033 108.832 108.800 -0.003 0.000 2.727 28 G HA2 0.746 4.706 3.960 -0.000 0.000 0.289 28 G HA3 0.746 4.706 3.960 -0.000 0.000 0.289 28 G C -1.980 172.918 174.900 -0.003 0.000 1.418 28 G CA -0.563 44.535 45.100 -0.003 0.000 0.818 28 G HN 0.436 nan 8.290 nan 0.000 0.486 29 L N 1.238 122.459 121.223 -0.003 0.000 2.676 29 L HA 0.372 4.711 4.340 -0.000 0.000 0.262 29 L C -1.098 175.770 176.870 -0.004 0.000 0.965 29 L CA -0.736 54.102 54.840 -0.003 0.000 0.920 29 L CB 1.457 43.514 42.059 -0.003 0.000 1.260 29 L HN 0.938 nan 8.230 nan 0.000 0.422 30 N N 0.429 119.127 118.700 -0.004 0.000 2.381 30 N HA 0.491 5.231 4.740 -0.000 0.000 0.294 30 N C -0.005 175.503 175.510 -0.003 0.000 1.216 30 N CA -0.589 52.459 53.050 -0.004 0.000 0.803 30 N CB 1.897 40.382 38.487 -0.005 0.000 1.372 30 N HN 0.260 nan 8.380 nan 0.000 0.500 31 S N 0.080 115.778 115.700 -0.003 0.000 2.622 31 S HA 0.075 4.545 4.470 -0.000 0.000 0.236 31 S C 1.120 175.718 174.600 -0.002 0.000 0.956 31 S CA -0.499 57.700 58.200 -0.002 0.000 0.971 31 S CB -0.303 62.896 63.200 -0.001 0.000 0.782 31 S HN 0.488 nan 8.310 nan 0.000 0.468 32 L N 2.386 123.607 121.223 -0.003 0.000 1.990 32 L HA 0.051 4.391 4.340 -0.000 0.000 0.213 32 L C 2.161 179.030 176.870 -0.003 0.000 1.072 32 L CA 1.858 56.696 54.840 -0.003 0.000 0.755 32 L CB -0.550 41.507 42.059 -0.004 0.000 0.889 32 L HN 0.336 nan 8.230 nan 0.000 0.432 33 R N -1.142 119.357 120.500 -0.003 0.000 2.427 33 R HA 0.144 4.484 4.340 -0.000 0.000 0.262 33 R C -0.029 176.269 176.300 -0.002 0.000 0.943 33 R CA -0.127 55.971 56.100 -0.002 0.000 1.081 33 R CB 0.242 30.540 30.300 -0.002 0.000 1.166 33 R HN 0.263 nan 8.270 nan 0.000 0.534 34 K N 1.026 121.425 120.400 -0.002 0.000 2.098 34 K HA 0.117 4.437 4.320 -0.000 0.000 0.261 34 K C -0.238 176.361 176.600 -0.001 0.000 0.987 34 K CA -0.808 55.478 56.287 -0.002 0.000 0.916 34 K CB 0.863 33.362 32.500 -0.002 0.000 1.039 34 K HN -0.183 nan 8.250 nan 0.000 0.455 35 N N 1.551 120.250 118.700 -0.001 0.000 2.416 35 N HA -0.000 4.740 4.740 -0.000 0.000 0.271 35 N C -1.186 174.324 175.510 -0.000 0.000 1.245 35 N CA -0.010 53.039 53.050 -0.001 0.000 0.940 35 N CB 0.341 38.828 38.487 -0.001 0.000 1.175 35 N HN 0.197 nan 8.380 nan 0.000 0.483 36 V N 4.760 124.675 119.914 0.001 0.000 2.364 36 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 36 V C 0.164 176.259 176.094 0.003 0.000 1.036 36 V CA -0.882 61.419 62.300 0.002 0.000 0.880 36 V CB 1.240 33.065 31.823 0.003 0.000 0.991 36 V HN 0.364 nan 8.190 nan 0.000 0.460 37 V N 5.031 124.947 119.914 0.003 0.000 2.521 37 V HA 0.126 4.246 4.120 -0.000 0.000 0.286 37 V C 0.686 176.784 176.094 0.006 0.000 1.034 37 V CA -0.213 62.088 62.300 0.003 0.000 1.045 37 V CB 0.862 32.685 31.823 0.000 0.000 0.974 37 V HN 0.781 nan 8.190 nan 0.000 0.480 38 E N 4.828 125.032 120.200 0.006 0.000 2.223 38 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 38 E C -0.755 175.850 176.600 0.009 0.000 1.046 38 E CA -0.149 56.257 56.400 0.009 0.000 0.857 38 E CB 1.190 30.895 29.700 0.008 0.000 1.055 38 E HN 0.503 nan 8.360 nan 0.000 0.409 39 L N 4.846 126.077 121.223 0.013 0.000 2.334 39 L HA 0.297 4.637 4.340 -0.000 0.000 0.270 39 L C -1.466 175.413 176.870 0.015 0.000 1.018 39 L CA -2.124 52.722 54.840 0.009 0.000 0.811 39 L CB 1.015 43.077 42.059 0.004 0.000 1.271 39 L HN 0.266 nan 8.230 nan 0.000 0.443 40 P HA -0.192 nan 4.420 nan 0.000 0.217 40 P C 0.296 177.612 177.300 0.027 0.000 1.151 40 P CA 1.315 64.422 63.100 0.013 0.000 0.849 40 P CB 0.043 31.746 31.700 0.005 0.000 0.787 41 D N -2.372 118.046 120.400 0.030 0.000 2.463 41 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 41 D C 0.966 177.347 176.300 0.134 0.000 1.174 41 D CA -0.079 53.961 54.000 0.068 0.000 0.829 41 D CB -0.686 40.131 40.800 0.029 0.000 0.993 41 D HN -0.071 nan 8.370 nan 0.000 0.497 42 S N 0.565 116.323 115.700 0.097 0.000 2.407 42 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 42 S C 0.805 175.489 174.600 0.141 0.000 1.036 42 S CA 1.174 59.443 58.200 0.116 0.000 1.013 42 S CB -0.058 63.176 63.200 0.057 0.000 0.820 42 S HN 0.365 nan 8.310 nan 0.000 0.476 43 D N 0.576 121.038 120.400 0.102 0.000 2.525 43 D HA 0.159 4.799 4.640 -0.000 0.000 0.229 43 D C -0.147 176.154 176.300 0.002 0.000 1.202 43 D CA -0.340 53.672 54.000 0.019 0.000 0.828 43 D CB -0.173 40.626 40.800 -0.002 0.000 1.008 43 D HN 0.607 nan 8.370 nan 0.000 0.493 44 Y N 0.244 120.533 120.300 -0.018 0.000 2.811 44 Y HA 0.105 4.655 4.550 -0.000 0.000 0.334 44 Y C 0.347 176.234 175.900 -0.022 0.000 1.247 44 Y CA -0.588 57.501 58.100 -0.019 0.000 1.526 44 Y CB 0.465 38.913 38.460 -0.020 0.000 1.284 44 Y HN -0.261 nan 8.280 nan 0.000 0.586 45 D N 5.431 125.792 120.400 -0.065 0.000 2.467 45 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 45 D C 0.504 176.760 176.300 -0.073 0.000 1.103 45 D CA -0.512 53.403 54.000 -0.142 0.000 0.886 45 D CB 0.866 41.624 40.800 -0.070 0.000 1.025 45 D HN 0.766 nan 8.370 nan 0.000 0.514 46 L N 3.986 125.117 121.223 -0.153 0.000 2.051 46 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 46 L C 1.306 178.171 176.870 -0.008 0.000 1.076 46 L CA 1.963 56.807 54.840 0.007 0.000 0.758 46 L CB -0.288 41.755 42.059 -0.027 0.000 0.890 46 L HN 0.313 nan 8.230 nan 0.000 0.433 47 D N -0.381 119.989 120.400 -0.050 0.000 2.182 47 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 47 D C 1.781 178.062 176.300 -0.031 0.000 0.986 47 D CA 0.996 54.968 54.000 -0.046 0.000 0.847 47 D CB -0.032 40.735 40.800 -0.054 0.000 0.942 47 D HN 0.370 nan 8.370 nan 0.000 0.467 48 K N 0.009 120.398 120.400 -0.019 0.000 2.404 48 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 48 K C 1.246 177.849 176.600 0.005 0.000 1.023 48 K CA 0.038 56.318 56.287 -0.011 0.000 1.094 48 K CB 0.646 33.140 32.500 -0.009 0.000 0.841 48 K HN 0.245 nan 8.250 nan 0.000 0.523 49 L N 0.782 122.017 121.223 0.020 0.000 2.857 49 L HA 0.159 4.499 4.340 -0.000 0.000 0.249 49 L C 0.205 177.086 176.870 0.019 0.000 1.172 49 L CA -0.388 54.471 54.840 0.033 0.000 0.980 49 L CB 0.687 42.789 42.059 0.072 0.000 1.299 49 L HN -0.223 nan 8.230 nan 0.000 0.535 50 V N -4.270 115.643 119.914 -0.002 0.000 2.962 50 V HA 0.627 4.747 4.120 -0.000 0.000 0.313 50 V C -0.872 175.195 176.094 -0.045 0.000 1.099 50 V CA -0.793 61.498 62.300 -0.014 0.000 0.971 50 V CB 2.194 34.003 31.823 -0.023 0.000 1.028 50 V HN 0.037 nan 8.190 nan 0.000 0.430 51 N N 1.320 119.986 118.700 -0.057 0.000 2.362 51 N HA 0.650 5.390 4.740 -0.000 0.000 0.298 51 N C -0.977 174.409 175.510 -0.208 0.000 1.048 51 N CA -0.321 52.629 53.050 -0.167 0.000 0.858 51 N CB 2.203 40.579 38.487 -0.184 0.000 1.218 51 N HN 0.678 nan 8.380 nan 0.000 0.488 52 V N 2.851 122.602 119.914 -0.273 0.000 2.398 52 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 52 V C -0.862 175.033 176.094 -0.332 0.000 1.026 52 V CA -0.617 61.578 62.300 -0.177 0.000 0.868 52 V CB 0.104 31.906 31.823 -0.035 0.000 0.982 52 V HN 0.487 nan 8.190 nan 0.000 0.443 53 Y N 6.247 126.518 120.300 -0.048 0.000 2.335 53 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 53 Y C -1.847 174.108 175.900 0.091 0.000 0.977 53 Y CA -2.534 55.591 58.100 0.041 0.000 1.114 53 Y CB 1.734 40.263 38.460 0.115 0.000 1.182 53 Y HN 0.469 nan 8.280 nan 0.000 0.463 57 P HA 0.051 nan 4.420 nan 0.000 0.215 57 P C 1.837 179.161 177.300 0.040 0.000 1.153 57 P CA 1.806 64.927 63.100 0.036 0.000 0.853 57 P CB -0.483 31.232 31.700 0.025 0.000 0.788 58 G N -0.065 108.761 108.800 0.044 0.000 2.442 58 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 58 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 58 G C 1.504 176.438 174.900 0.055 0.000 1.141 58 G CA 0.670 45.797 45.100 0.046 0.000 0.763 58 G HN 0.253 nan 8.290 nan 0.000 0.554 59 L N 0.489 121.759 121.223 0.078 0.000 2.027 59 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 59 L C 2.629 179.541 176.870 0.070 0.000 1.074 59 L CA 1.177 56.073 54.840 0.094 0.000 0.745 59 L CB -0.245 41.904 42.059 0.151 0.000 0.898 59 L HN 0.063 nan 8.230 nan 0.000 0.433 60 I N 0.238 120.856 120.570 0.080 0.000 2.113 60 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 60 I C 2.247 178.369 176.117 0.008 0.000 1.064 60 I CA 1.600 62.934 61.300 0.057 0.000 1.320 60 I CB -1.640 36.396 38.000 0.061 0.000 1.028 60 I HN 0.357 nan 8.210 nan 0.000 0.406 61 D N 0.098 120.507 120.400 0.014 0.000 2.149 61 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 61 D C 2.191 178.486 176.300 -0.008 0.000 0.990 61 D CA 1.065 55.066 54.000 0.001 0.000 0.839 61 D CB -0.252 40.554 40.800 0.010 0.000 0.948 61 D HN 0.502 nan 8.370 nan 0.000 0.460 62 Q N 0.042 119.841 119.800 -0.001 0.000 2.079 62 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 62 Q C 2.020 177.997 176.000 -0.038 0.000 0.974 62 Q CA 0.840 56.638 55.803 -0.009 0.000 0.840 62 Q CB 0.012 28.755 28.738 0.008 0.000 0.898 62 Q HN 0.295 nan 8.270 nan 0.000 0.430 63 L N 0.321 121.505 121.223 -0.065 0.000 2.509 63 L HA 0.136 4.476 4.340 -0.000 0.000 0.222 63 L C 1.124 177.909 176.870 -0.142 0.000 1.123 63 L CA -0.165 54.597 54.840 -0.131 0.000 0.856 63 L CB -0.098 41.825 42.059 -0.228 0.000 0.985 63 L HN 0.086 nan 8.230 nan 0.000 0.456 64 R N 2.285 122.725 120.500 -0.099 0.000 2.504 64 R HA 0.015 4.355 4.340 -0.000 0.000 0.291 64 R C -1.980 174.272 176.300 -0.079 0.000 0.974 64 R CA -1.105 54.942 56.100 -0.088 0.000 1.077 64 R CB 0.255 30.524 30.300 -0.051 0.000 0.926 64 R HN -0.053 nan 8.270 nan 0.000 0.407 65 P HA 0.037 nan 4.420 nan 0.000 0.271 65 P C -0.867 176.410 177.300 -0.039 0.000 1.218 65 P CA -0.167 62.894 63.100 -0.066 0.000 0.780 65 P CB 0.724 32.380 31.700 -0.073 0.000 0.901 66 E N 2.714 122.896 120.200 -0.029 0.000 2.360 66 E HA 0.215 4.565 4.350 -0.000 0.000 0.269 66 E C -1.929 174.666 176.600 -0.009 0.000 1.022 66 E CA -1.495 54.894 56.400 -0.019 0.000 0.887 66 E CB -0.761 28.929 29.700 -0.017 0.000 0.990 66 E HN 0.318 nan 8.360 nan 0.000 0.426 67 P HA -0.016 nan 4.420 nan 0.000 0.264 67 P C -1.158 176.138 177.300 -0.006 0.000 1.183 67 P CA -0.062 63.038 63.100 0.001 0.000 0.763 67 P CB 0.471 32.168 31.700 -0.005 0.000 0.807 68 V N 4.743 124.655 119.914 -0.003 0.000 2.385 68 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 68 V C 0.706 176.761 176.094 -0.065 0.000 1.043 68 V CA -0.373 61.905 62.300 -0.038 0.000 0.906 68 V CB 0.083 31.871 31.823 -0.058 0.000 0.995 68 V HN 0.414 nan 8.190 nan 0.000 0.467 69 I N 2.236 122.770 120.570 -0.060 0.000 2.924 69 I HA 0.936 5.106 4.170 -0.000 0.000 0.316 69 I C 0.514 176.586 176.117 -0.075 0.000 1.014 69 I CA -0.863 60.401 61.300 -0.060 0.000 1.106 69 I CB 1.484 39.459 38.000 -0.042 0.000 1.311 69 I HN 0.532 nan 8.210 nan 0.000 0.502 70 A N 3.291 126.070 122.820 -0.068 0.000 2.440 70 A HA 0.545 4.865 4.320 -0.000 0.000 0.251 70 A C 0.042 177.590 177.584 -0.060 0.000 1.089 70 A CA -0.238 51.757 52.037 -0.070 0.000 0.779 70 A CB 0.101 19.065 19.000 -0.060 0.000 1.022 70 A HN 0.802 nan 8.150 nan 0.000 0.492 71 R N 1.780 122.240 120.500 -0.065 0.000 2.564 71 R HA 0.401 4.741 4.340 -0.000 0.000 0.284 71 R C -0.575 175.689 176.300 -0.060 0.000 1.031 71 R CA -0.469 55.597 56.100 -0.058 0.000 0.904 71 R CB 2.237 32.501 30.300 -0.059 0.000 1.199 71 R HN 0.770 nan 8.270 nan 0.000 0.443 72 S N 1.162 116.832 115.700 -0.051 0.000 2.600 72 S HA 0.122 4.592 4.470 -0.000 0.000 0.265 72 S C 0.117 174.682 174.600 -0.057 0.000 1.325 72 S CA -0.197 57.973 58.200 -0.051 0.000 1.002 72 S CB 0.386 63.562 63.200 -0.040 0.000 0.921 72 S HN 0.472 nan 8.310 nan 0.000 0.554 73 N N 1.426 120.090 118.700 -0.060 0.000 2.790 73 N HA 0.312 5.052 4.740 -0.000 0.000 0.256 73 N C -2.204 173.276 175.510 -0.050 0.000 1.409 73 N CA -1.955 51.055 53.050 -0.067 0.000 0.799 73 N CB 1.169 39.596 38.487 -0.099 0.000 1.170 73 N HN 0.205 nan 8.380 nan 0.000 0.507 74 P HA -0.059 nan 4.420 nan 0.000 0.225 74 P C 0.848 178.138 177.300 -0.016 0.000 1.156 74 P CA 0.934 64.020 63.100 -0.024 0.000 0.787 74 P CB 0.822 32.511 31.700 -0.018 0.000 0.802 75 Q N 0.031 119.820 119.800 -0.018 0.000 2.030 75 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 75 Q C 2.224 178.222 176.000 -0.003 0.000 0.986 75 Q CA 1.233 57.033 55.803 -0.005 0.000 0.843 75 Q CB -1.530 27.204 28.738 -0.005 0.000 0.904 75 Q HN 0.154 nan 8.270 nan 0.000 0.420 76 L N 1.012 122.220 121.223 -0.025 0.000 2.012 76 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 76 L C 1.268 178.126 176.870 -0.018 0.000 1.073 76 L CA 2.064 56.887 54.840 -0.028 0.000 0.748 76 L CB -0.876 41.139 42.059 -0.073 0.000 0.891 76 L HN 0.180 nan 8.230 nan 0.000 0.431 77 D N -0.240 120.144 120.400 -0.026 0.000 2.158 77 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 77 D C 1.921 178.222 176.300 0.001 0.000 0.995 77 D CA 1.273 55.262 54.000 -0.019 0.000 0.846 77 D CB -0.301 40.485 40.800 -0.022 0.000 0.941 77 D HN 0.483 nan 8.370 nan 0.000 0.456 78 N N 0.126 118.831 118.700 0.009 0.000 2.171 78 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 78 N C 1.813 177.349 175.510 0.044 0.000 1.021 78 N CA 0.173 53.237 53.050 0.023 0.000 0.854 78 N CB -0.205 38.294 38.487 0.020 0.000 0.994 78 N HN 0.102 nan 8.380 nan 0.000 0.426 79 L N 1.372 122.627 121.223 0.053 0.000 2.129 79 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 79 L C 2.083 179.022 176.870 0.116 0.000 1.087 79 L CA 1.169 56.063 54.840 0.091 0.000 0.757 79 L CB -0.790 41.327 42.059 0.098 0.000 0.896 79 L HN 0.177 nan 8.230 nan 0.000 0.434 80 L N -1.964 119.299 121.223 0.067 0.000 2.270 80 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 80 L C 2.303 179.224 176.870 0.085 0.000 1.104 80 L CA 0.423 55.299 54.840 0.060 0.000 0.804 80 L CB -0.326 41.720 42.059 -0.022 0.000 0.937 80 L HN 0.126 nan 8.230 nan 0.000 0.450 81 K N 0.277 120.715 120.400 0.063 0.000 2.148 81 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 81 K C 1.475 178.121 176.600 0.077 0.000 1.050 81 K CA 1.542 57.863 56.287 0.056 0.000 0.942 81 K CB 0.062 32.584 32.500 0.036 0.000 0.724 81 K HN 0.278 nan 8.250 nan 0.000 0.446 82 S N -0.632 115.123 115.700 0.091 0.000 2.562 82 S HA 0.121 4.591 4.470 -0.000 0.000 0.246 82 S C -0.304 174.354 174.600 0.097 0.000 1.056 82 S CA -0.837 57.410 58.200 0.078 0.000 1.042 82 S CB -0.352 62.879 63.200 0.051 0.000 0.822 82 S HN 0.183 nan 8.310 nan 0.000 0.465 83 Y N 2.554 122.870 120.300 0.027 0.000 2.497 83 Y HA 0.375 4.925 4.550 -0.000 0.000 0.334 83 Y C 0.341 176.271 175.900 0.049 0.000 1.199 83 Y CA 0.525 58.644 58.100 0.032 0.000 1.425 83 Y CB 0.423 38.887 38.460 0.008 0.000 1.291 83 Y HN 0.395 nan 8.280 nan 0.000 0.562 84 E N 4.114 123.860 120.200 -0.756 0.000 2.363 84 E HA 0.095 4.445 4.350 -0.000 0.000 0.281 84 E C -2.157 174.150 176.600 -0.489 0.000 0.953 84 E CA -0.950 55.220 56.400 -0.383 0.000 0.778 84 E CB 1.746 31.341 29.700 -0.175 0.000 1.220 84 E HN 0.596 nan 8.360 nan 0.000 0.431 85 Y N 2.589 122.755 120.300 -0.224 0.000 2.308 85 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 85 Y C -0.574 175.318 175.900 -0.013 0.000 1.111 85 Y CA -0.301 57.757 58.100 -0.070 0.000 1.179 85 Y CB 0.798 39.335 38.460 0.129 0.000 1.201 85 Y HN 0.340 nan 8.280 nan 0.000 0.483 86 R N 6.883 126.953 120.500 -0.717 0.000 2.494 86 R HA 0.430 4.770 4.340 -0.000 0.000 0.305 86 R C -0.898 174.972 176.300 -0.717 0.000 0.959 86 R CA -0.996 54.805 56.100 -0.499 0.000 0.864 86 R CB 1.783 31.911 30.300 -0.288 0.000 1.159 86 R HN 0.744 nan 8.270 nan 0.000 0.446 87 I N 1.468 121.870 120.570 -0.278 0.000 2.752 87 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 87 I C 1.079 177.128 176.117 -0.113 0.000 1.188 87 I CA 0.714 61.969 61.300 -0.075 0.000 1.427 87 I CB 0.689 38.713 38.000 0.040 0.000 1.365 87 I HN 0.684 nan 8.210 nan 0.000 0.585 88 G N 4.221 113.008 108.800 -0.022 0.000 2.658 88 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 88 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 88 G C -0.978 173.919 174.900 -0.006 0.000 1.320 88 G CA -0.671 44.406 45.100 -0.039 0.000 0.933 88 G HN 0.353 nan 8.290 nan 0.000 0.476 89 V N 0.938 120.842 119.914 -0.018 0.000 2.584 89 V HA 0.351 4.471 4.120 -0.000 0.000 0.303 89 V C 1.692 177.768 176.094 -0.030 0.000 1.035 89 V CA 2.254 64.548 62.300 -0.010 0.000 1.172 89 V CB 0.398 32.217 31.823 -0.006 0.000 0.896 89 V HN 2.032 nan 8.190 nan 0.000 0.486 90 G N 3.865 112.628 108.800 -0.061 0.000 2.254 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.225 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.225 90 G C 0.003 174.770 174.900 -0.222 0.000 1.003 90 G CA 0.006 45.006 45.100 -0.167 0.000 0.622 90 G HN 0.671 nan 8.290 nan 0.000 0.507 91 D N 0.543 120.879 120.400 -0.105 0.000 2.449 91 D HA 0.409 5.049 4.640 -0.000 0.000 0.236 91 D C 0.600 176.804 176.300 -0.160 0.000 1.149 91 D CA 0.379 54.312 54.000 -0.111 0.000 0.878 91 D CB 1.476 42.267 40.800 -0.015 0.000 1.198 91 D HN 0.286 nan 8.370 nan 0.000 0.446 92 V N 3.236 123.039 119.914 -0.185 0.000 2.398 92 V HA 0.243 4.362 4.120 -0.000 0.000 0.286 92 V C 0.311 176.360 176.094 -0.074 0.000 1.026 92 V CA -0.804 61.446 62.300 -0.084 0.000 0.868 92 V CB 1.305 33.092 31.823 -0.061 0.000 0.982 92 V HN 0.296 nan 8.190 nan 0.000 0.443 96 T N 4.236 118.713 114.554 -0.127 0.000 2.767 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 96 T C -0.266 174.296 174.700 -0.230 0.000 0.973 96 T CA -0.493 61.434 62.100 -0.288 0.000 0.996 96 T CB 1.662 70.169 68.868 -0.601 0.000 0.927 96 T HN 0.445 nan 8.240 nan 0.000 0.456 97 V N 4.052 123.883 119.914 -0.138 0.000 2.326 97 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 97 V C -0.057 176.083 176.094 0.075 0.000 1.015 97 V CA -1.312 61.018 62.300 0.050 0.000 0.823 97 V CB 0.794 32.701 31.823 0.140 0.000 1.009 97 V HN 0.831 nan 8.190 nan 0.000 0.436 98 W N 3.398 124.769 121.300 0.118 0.000 2.193 98 W HA 0.096 4.756 4.660 -0.000 0.000 0.338 98 W C 1.076 177.670 176.519 0.125 0.000 1.310 98 W CA 0.471 57.875 57.345 0.097 0.000 1.243 98 W CB 0.351 29.850 29.460 0.065 0.000 1.165 98 W HN 0.793 nan 8.180 nan 0.000 0.566 99 D N 0.658 121.196 120.400 0.230 0.000 3.046 99 D HA -0.226 4.414 4.640 -0.000 0.000 0.210 99 D C -0.342 175.831 176.300 -0.211 0.000 1.124 99 D CA 1.383 55.400 54.000 0.029 0.000 0.986 99 D CB -1.295 39.515 40.800 0.016 0.000 1.118 99 D HN 0.546 nan 8.370 nan 0.000 0.416 100 H N -1.615 117.498 119.070 0.070 0.000 2.380 100 H HA 0.232 4.788 4.556 -0.000 0.000 0.231 100 H C -1.858 173.487 175.328 0.027 0.000 1.415 100 H CA -1.201 54.880 56.048 0.056 0.000 1.433 100 H CB 1.135 30.944 29.762 0.079 0.000 1.544 100 H HN -0.047 nan 8.280 nan 0.000 0.503 101 P HA -0.188 nan 4.420 nan 0.000 0.222 101 P C 1.623 178.952 177.300 0.047 0.000 1.147 101 P CA 0.917 64.036 63.100 0.032 0.000 0.790 101 P CB 0.495 32.202 31.700 0.011 0.000 0.780 102 E N 0.302 120.549 120.200 0.079 0.000 2.338 102 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 102 E C 1.586 178.224 176.600 0.064 0.000 1.007 102 E CA 1.031 57.474 56.400 0.072 0.000 0.849 102 E CB -0.911 28.846 29.700 0.096 0.000 0.774 102 E HN 0.295 nan 8.360 nan 0.000 0.506 103 L N 0.344 121.624 121.223 0.096 0.000 2.286 103 L HA 0.053 4.392 4.340 -0.000 0.000 0.203 103 L C 2.460 179.359 176.870 0.048 0.000 1.068 103 L CA 1.096 55.973 54.840 0.061 0.000 0.811 103 L CB -0.259 41.883 42.059 0.138 0.000 0.989 103 L HN 0.025 nan 8.230 nan 0.000 0.467 104 T N -0.934 113.649 114.554 0.048 0.000 2.777 104 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 104 T C 0.983 175.678 174.700 -0.008 0.000 1.040 104 T CA 1.725 63.826 62.100 0.001 0.000 1.141 104 T CB -0.224 68.604 68.868 -0.067 0.000 0.868 104 T HN 0.375 nan 8.240 nan 0.000 0.444 105 T N -0.221 114.330 114.554 -0.004 0.000 3.410 105 T HA 0.336 4.686 4.350 -0.000 0.000 0.328 105 T C -2.216 172.483 174.700 -0.002 0.000 1.567 105 T CA -1.416 60.682 62.100 -0.005 0.000 1.626 105 T CB 1.465 70.330 68.868 -0.005 0.000 0.939 105 T HN 0.036 nan 8.240 nan 0.000 0.656 106 P HA 0.054 nan 4.420 nan 0.000 0.218 106 P C 1.123 178.413 177.300 -0.016 0.000 1.149 106 P CA 0.661 63.748 63.100 -0.021 0.000 0.817 106 P CB 0.039 31.711 31.700 -0.047 0.000 0.785 107 A N -0.774 122.040 122.820 -0.011 0.000 2.460 107 A HA 0.571 4.891 4.320 -0.000 0.000 0.258 107 A C 0.971 178.565 177.584 0.015 0.000 1.300 107 A CA 0.320 52.354 52.037 -0.004 0.000 0.913 107 A CB -0.764 18.232 19.000 -0.007 0.000 1.031 107 A HN 0.378 nan 8.150 nan 0.000 0.512 108 G N -1.020 107.790 108.800 0.018 0.000 2.685 108 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.387 108 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.387 108 G C -0.095 174.832 174.900 0.045 0.000 1.324 108 G CA 0.013 45.133 45.100 0.034 0.000 0.878 108 G HN 0.224 nan 8.290 nan 0.000 0.527 109 Q N -1.246 118.595 119.800 0.068 0.000 2.319 109 Q HA 0.328 4.668 4.340 -0.000 0.000 0.209 109 Q C 1.723 177.779 176.000 0.092 0.000 0.884 109 Q CA 0.736 56.577 55.803 0.063 0.000 0.938 109 Q CB 0.288 29.061 28.738 0.058 0.000 1.098 109 Q HN 0.591 nan 8.270 nan 0.000 0.517 110 Y N 0.422 120.720 120.300 -0.003 0.000 2.301 110 Y HA 0.190 4.740 4.550 -0.000 0.000 0.295 110 Y C 0.263 176.164 175.900 0.002 0.000 1.119 110 Y CA 0.333 58.433 58.100 0.000 0.000 1.162 110 Y CB 0.559 39.020 38.460 0.000 0.000 1.046 110 Y HN -0.161 nan 8.280 nan 0.000 0.538 111 R N 0.968 121.517 120.500 0.082 0.000 2.594 111 R HA 0.188 4.528 4.340 -0.000 0.000 0.272 111 R C 0.550 176.829 176.300 -0.035 0.000 1.074 111 R CA 0.305 56.417 56.100 0.020 0.000 1.105 111 R CB 0.492 30.827 30.300 0.058 0.000 1.008 111 R HN 0.259 nan 8.270 nan 0.000 0.472 112 S N 1.207 116.882 115.700 -0.042 0.000 2.585 112 S HA 0.115 4.585 4.470 -0.000 0.000 0.273 112 S C 1.320 175.914 174.600 -0.010 0.000 1.339 112 S CA -0.211 57.964 58.200 -0.041 0.000 1.028 112 S CB 1.583 64.763 63.200 -0.034 0.000 0.906 112 S HN 0.698 nan 8.310 nan 0.000 0.528 113 A N 2.396 125.207 122.820 -0.015 0.000 1.978 113 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 113 A C 2.434 180.031 177.584 0.021 0.000 1.170 113 A CA 2.041 54.076 52.037 -0.003 0.000 0.636 113 A CB -1.610 17.378 19.000 -0.020 0.000 0.810 113 A HN 1.391 nan 8.150 nan 0.000 0.448 114 S N -0.411 115.299 115.700 0.018 0.000 2.428 114 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 114 S C 1.114 175.781 174.600 0.112 0.000 1.014 114 S CA 1.217 59.442 58.200 0.042 0.000 0.957 114 S CB -0.283 62.923 63.200 0.010 0.000 0.784 114 S HN 0.492 nan 8.310 nan 0.000 0.499 115 D N 1.729 122.181 120.400 0.087 0.000 2.333 115 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 115 D C 1.570 177.922 176.300 0.088 0.000 0.984 115 D CA 1.464 55.527 54.000 0.105 0.000 0.873 115 D CB 0.105 40.944 40.800 0.065 0.000 0.935 115 D HN 0.727 nan 8.370 nan 0.000 0.521 116 T N -3.216 111.379 114.554 0.068 0.000 3.091 116 T HA 0.409 4.759 4.350 -0.000 0.000 0.277 116 T C 0.960 175.692 174.700 0.052 0.000 0.996 116 T CA -0.390 61.733 62.100 0.038 0.000 0.897 116 T CB 0.747 69.626 68.868 0.019 0.000 1.109 116 T HN -0.020 nan 8.240 nan 0.000 0.534 117 G N 1.288 110.152 108.800 0.106 0.000 2.525 117 G HA2 0.468 4.428 3.960 -0.000 0.000 0.287 117 G HA3 0.468 4.428 3.960 -0.000 0.000 0.287 117 G C -0.551 174.461 174.900 0.187 0.000 1.350 117 G CA -0.956 44.217 45.100 0.121 0.000 1.039 117 G HN 0.373 nan 8.290 nan 0.000 0.513 118 N N 0.201 119.020 118.700 0.197 0.000 2.426 118 N HA 0.117 4.857 4.740 -0.000 0.000 0.257 118 N C -1.026 174.688 175.510 0.341 0.000 1.002 118 N CA -0.246 52.944 53.050 0.234 0.000 0.942 118 N CB 1.412 40.025 38.487 0.209 0.000 1.112 118 N HN 0.307 nan 8.380 nan 0.000 0.499 119 W N 1.548 122.871 121.300 0.038 0.000 2.216 119 W HA 0.145 4.805 4.660 -0.000 0.000 0.326 119 W C 0.322 176.863 176.519 0.037 0.000 1.319 119 W CA -0.626 56.735 57.345 0.027 0.000 1.213 119 W CB 0.249 29.723 29.460 0.022 0.000 1.171 119 W HN 0.094 nan 8.180 nan 0.000 0.557 120 V N 5.670 125.693 119.914 0.181 0.000 2.427 120 V HA 0.031 4.151 4.120 -0.000 0.000 0.268 120 V C 0.407 176.578 176.094 0.129 0.000 1.046 120 V CA -0.603 61.768 62.300 0.120 0.000 0.970 120 V CB -0.729 31.125 31.823 0.051 0.000 1.001 120 V HN 0.468 nan 8.190 nan 0.000 0.476 121 N N 2.439 121.225 118.700 0.143 0.000 2.379 121 N HA 0.157 4.897 4.740 -0.000 0.000 0.260 121 N C 1.485 177.046 175.510 0.085 0.000 1.254 121 N CA 0.213 53.346 53.050 0.138 0.000 0.958 121 N CB 0.557 39.123 38.487 0.132 0.000 1.208 121 N HN 0.716 nan 8.380 nan 0.000 0.532 122 S N -0.268 115.477 115.700 0.075 0.000 2.440 122 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 122 S C 1.021 175.643 174.600 0.037 0.000 1.010 122 S CA 1.447 59.676 58.200 0.049 0.000 0.972 122 S CB -0.404 62.823 63.200 0.045 0.000 0.774 122 S HN 0.767 nan 8.310 nan 0.000 0.501 123 D N 0.367 120.793 120.400 0.043 0.000 2.328 123 D HA 0.238 4.878 4.640 -0.000 0.000 0.226 123 D C 1.362 177.680 176.300 0.030 0.000 1.066 123 D CA 0.533 54.553 54.000 0.033 0.000 0.861 123 D CB -0.721 40.101 40.800 0.037 0.000 0.912 123 D HN 0.610 nan 8.370 nan 0.000 0.521 124 G N 0.118 108.937 108.800 0.033 0.000 2.143 124 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 124 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 124 G C 0.403 175.324 174.900 0.034 0.000 0.981 124 G CA 0.657 45.771 45.100 0.024 0.000 0.665 124 G HN 0.841 nan 8.290 nan 0.000 0.528 125 T N -1.256 113.330 114.554 0.053 0.000 2.940 125 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 125 T C 0.479 175.237 174.700 0.096 0.000 1.033 125 T CA -0.409 61.729 62.100 0.064 0.000 1.033 125 T CB 2.456 71.365 68.868 0.068 0.000 1.079 125 T HN 1.298 nan 8.240 nan 0.000 0.496 126 I N -0.964 119.667 120.570 0.102 0.000 2.822 126 I HA 0.798 4.968 4.170 -0.000 0.000 0.312 126 I C -0.760 175.462 176.117 0.175 0.000 1.011 126 I CA -1.544 59.846 61.300 0.150 0.000 1.105 126 I CB 1.436 39.523 38.000 0.146 0.000 1.291 126 I HN 0.659 nan 8.210 nan 0.000 0.474 127 F N 3.864 123.853 119.950 0.065 0.000 2.408 127 F HA 0.524 5.051 4.527 -0.000 0.000 0.344 127 F C -1.379 174.469 175.800 0.079 0.000 1.112 127 F CA -0.421 57.602 58.000 0.038 0.000 1.096 127 F CB 0.880 39.864 39.000 -0.027 0.000 1.129 127 F HN 0.481 nan 8.300 nan 0.000 0.486 128 Y N 7.877 127.613 120.300 -0.939 0.000 2.425 128 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 128 Y C -2.337 172.873 175.900 -1.150 0.000 0.969 128 Y CA -2.844 54.800 58.100 -0.759 0.000 1.052 128 Y CB 1.590 39.843 38.460 -0.345 0.000 1.215 128 Y HN 0.476 nan 8.280 nan 0.000 0.451 129 P HA -0.090 nan 4.420 nan 0.000 0.264 129 P C -0.633 176.251 177.300 -0.694 0.000 1.179 129 P CA 1.177 63.712 63.100 -0.941 0.000 0.763 129 P CB 0.529 31.662 31.700 -0.946 0.000 0.806 130 Y N 0.038 120.092 120.300 -0.410 0.000 2.802 130 Y HA -0.324 4.226 4.550 -0.000 0.000 0.485 130 Y C 1.902 177.466 175.900 -0.561 0.000 1.190 130 Y CA 1.798 59.506 58.100 -0.654 0.000 2.757 130 Y CB -2.473 35.363 38.460 -1.041 0.000 0.919 130 Y HN 0.469 nan 8.280 nan 0.000 0.540 131 I N -1.872 118.577 120.570 -0.200 0.000 3.427 131 I HA 0.557 4.727 4.170 -0.000 0.000 0.288 131 I C 1.605 177.679 176.117 -0.071 0.000 1.249 131 I CA 0.984 62.272 61.300 -0.020 0.000 1.421 131 I CB -0.010 38.031 38.000 0.069 0.000 1.086 131 I HN 0.643 nan 8.210 nan 0.000 0.448 132 G N 2.195 110.834 108.800 -0.268 0.000 2.496 132 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.243 132 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.243 132 G C -0.404 174.394 174.900 -0.171 0.000 1.176 132 G CA -0.133 44.839 45.100 -0.214 0.000 0.940 132 G HN 0.414 nan 8.290 nan 0.000 0.573 133 K N 0.186 120.599 120.400 0.021 0.000 2.339 133 K HA 0.490 4.810 4.320 -0.000 0.000 0.286 133 K C -0.276 176.337 176.600 0.023 0.000 1.050 133 K CA -0.159 56.162 56.287 0.056 0.000 0.956 133 K CB 1.347 33.905 32.500 0.096 0.000 0.990 133 K HN 0.443 nan 8.250 nan 0.000 0.475 134 V N 3.809 123.735 119.914 0.020 0.000 2.378 134 V HA 0.087 4.207 4.120 -0.000 0.000 0.288 134 V C -0.244 175.862 176.094 0.019 0.000 1.016 134 V CA -0.951 61.353 62.300 0.007 0.000 0.840 134 V CB 1.326 33.136 31.823 -0.022 0.000 0.994 134 V HN 0.665 nan 8.190 nan 0.000 0.431 135 Q N 3.827 123.636 119.800 0.014 0.000 2.262 135 Q HA 0.210 4.550 4.340 -0.000 0.000 0.272 135 Q C 0.377 176.381 176.000 0.006 0.000 1.076 135 Q CA 0.608 56.419 55.803 0.014 0.000 0.905 135 Q CB 1.246 29.990 28.738 0.009 0.000 1.182 135 Q HN 0.785 nan 8.270 nan 0.000 0.390 136 V N 1.159 121.078 119.914 0.009 0.000 3.473 136 V HA 0.578 4.698 4.120 -0.000 0.000 0.253 136 V C 0.672 176.762 176.094 -0.006 0.000 1.340 136 V CA 0.193 62.495 62.300 0.004 0.000 1.103 136 V CB -0.504 31.327 31.823 0.013 0.000 0.881 136 V HN 0.700 nan 8.190 nan 0.000 0.451 137 A N 1.208 124.024 122.820 -0.008 0.000 2.520 137 A HA 0.508 4.828 4.320 -0.000 0.000 0.245 137 A C 1.618 179.175 177.584 -0.045 0.000 1.072 137 A CA 0.946 52.966 52.037 -0.029 0.000 0.761 137 A CB -0.704 18.282 19.000 -0.024 0.000 1.004 137 A HN 2.133 nan 8.150 nan 0.000 0.499 138 G N 1.638 110.391 108.800 -0.078 0.000 2.176 138 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 138 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 138 G C 0.214 175.072 174.900 -0.069 0.000 0.979 138 G CA 0.751 45.802 45.100 -0.082 0.000 0.641 138 G HN 0.834 nan 8.290 nan 0.000 0.530 139 K N 0.785 121.152 120.400 -0.056 0.000 2.221 139 K HA 0.612 4.932 4.320 -0.000 0.000 0.243 139 K C 0.758 177.344 176.600 -0.023 0.000 0.968 139 K CA -0.064 56.203 56.287 -0.033 0.000 0.846 139 K CB 1.507 33.997 32.500 -0.016 0.000 1.141 139 K HN 0.293 nan 8.250 nan 0.000 0.434 140 T N -2.465 112.087 114.554 -0.003 0.000 2.849 140 T HA 0.078 4.428 4.350 -0.000 0.000 0.284 140 T C 1.531 176.262 174.700 0.052 0.000 1.004 140 T CA -0.640 61.481 62.100 0.035 0.000 1.021 140 T CB 0.860 69.746 68.868 0.031 0.000 1.013 140 T HN 0.377 nan 8.240 nan 0.000 0.527 141 V N -0.584 119.382 119.914 0.086 0.000 2.515 141 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 141 V C 2.453 178.572 176.094 0.042 0.000 1.058 141 V CA 1.733 64.072 62.300 0.065 0.000 1.064 141 V CB -1.548 30.323 31.823 0.080 0.000 0.675 141 V HN 0.864 nan 8.190 nan 0.000 0.461 142 S N 0.089 115.817 115.700 0.046 0.000 2.368 142 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 142 S C 2.029 176.640 174.600 0.019 0.000 1.029 142 S CA 1.974 60.195 58.200 0.035 0.000 0.988 142 S CB -0.352 62.870 63.200 0.037 0.000 0.838 142 S HN 0.756 nan 8.310 nan 0.000 0.462 143 Q N 0.357 120.166 119.800 0.015 0.000 2.061 143 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 143 Q C 2.261 178.259 176.000 -0.004 0.000 0.984 143 Q CA 1.520 57.325 55.803 0.004 0.000 0.846 143 Q CB -0.342 28.396 28.738 0.001 0.000 0.902 143 Q HN 0.362 nan 8.270 nan 0.000 0.421 144 V N 0.825 120.736 119.914 -0.005 0.000 2.407 144 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 144 V C 2.292 178.362 176.094 -0.039 0.000 1.055 144 V CA 2.025 64.311 62.300 -0.024 0.000 1.049 144 V CB -0.644 31.165 31.823 -0.023 0.000 0.662 144 V HN 0.327 nan 8.190 nan 0.000 0.455 145 R N -0.259 120.229 120.500 -0.020 0.000 2.080 145 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 145 R C 2.482 178.772 176.300 -0.017 0.000 1.137 145 R CA 1.826 57.916 56.100 -0.017 0.000 0.943 145 R CB -0.317 29.994 30.300 0.018 0.000 0.846 145 R HN 0.425 nan 8.270 nan 0.000 0.431 146 Q N 0.539 120.335 119.800 -0.006 0.000 2.061 146 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 146 Q C 1.761 177.752 176.000 -0.014 0.000 0.984 146 Q CA 1.867 57.667 55.803 -0.005 0.000 0.846 146 Q CB -0.467 28.271 28.738 -0.000 0.000 0.902 146 Q HN 0.417 nan 8.270 nan 0.000 0.421 147 D N 0.183 120.570 120.400 -0.021 0.000 2.092 147 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 147 D C 1.990 178.266 176.300 -0.039 0.000 0.994 147 D CA 0.955 54.940 54.000 -0.025 0.000 0.828 147 D CB -0.229 40.554 40.800 -0.028 0.000 0.963 147 D HN 0.217 nan 8.370 nan 0.000 0.450 148 I N 0.100 120.624 120.570 -0.077 0.000 2.252 148 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 148 I C 2.323 178.397 176.117 -0.072 0.000 1.102 148 I CA 1.040 62.263 61.300 -0.129 0.000 1.385 148 I CB -0.353 37.482 38.000 -0.276 0.000 1.064 148 I HN 0.022 nan 8.210 nan 0.000 0.414 149 T N 0.192 114.720 114.554 -0.043 0.000 2.684 149 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 149 T C 2.124 176.828 174.700 0.006 0.000 1.036 149 T CA 1.949 64.045 62.100 -0.007 0.000 1.148 149 T CB -0.193 68.680 68.868 0.008 0.000 0.863 149 T HN 0.303 nan 8.240 nan 0.000 0.436 150 S N 1.067 116.768 115.700 0.002 0.000 2.356 150 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 150 S C 2.164 176.776 174.600 0.020 0.000 1.032 150 S CA 1.010 59.214 58.200 0.007 0.000 1.005 150 S CB -0.223 62.979 63.200 0.003 0.000 0.867 150 S HN 0.426 nan 8.310 nan 0.000 0.449 151 R N 0.247 120.765 120.500 0.030 0.000 2.115 151 R HA 0.081 4.421 4.340 -0.000 0.000 0.230 151 R C 1.898 178.285 176.300 0.146 0.000 1.111 151 R CA 0.677 56.820 56.100 0.072 0.000 0.976 151 R CB -0.324 30.016 30.300 0.067 0.000 0.870 151 R HN 0.203 nan 8.270 nan 0.000 0.445 152 L N 0.503 121.800 121.223 0.124 0.000 2.478 152 L HA -0.035 4.305 4.340 -0.000 0.000 0.223 152 L C 1.555 178.506 176.870 0.135 0.000 1.140 152 L CA 1.671 56.625 54.840 0.191 0.000 0.842 152 L CB -0.322 41.799 42.059 0.103 0.000 0.953 152 L HN 0.078 nan 8.230 nan 0.000 0.452 153 T N -1.775 112.811 114.554 0.054 0.000 2.929 153 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 153 T C 1.788 176.450 174.700 -0.063 0.000 1.085 153 T CA 1.534 63.636 62.100 0.002 0.000 1.125 153 T CB -0.314 68.551 68.868 -0.005 0.000 0.874 153 T HN 0.575 nan 8.240 nan 0.000 0.494 154 T N -0.658 113.815 114.554 -0.135 0.000 3.085 154 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 154 T C 1.365 175.704 174.700 -0.602 0.000 1.127 154 T CA 0.595 62.468 62.100 -0.378 0.000 1.103 154 T CB -0.312 68.278 68.868 -0.463 0.000 0.921 154 T HN 0.491 nan 8.240 nan 0.000 0.510 155 Y N 0.562 120.818 120.300 -0.072 0.000 2.607 155 Y HA 0.511 5.061 4.550 -0.000 0.000 0.276 155 Y C 0.677 176.485 175.900 -0.153 0.000 1.117 155 Y CA -1.170 56.842 58.100 -0.146 0.000 1.273 155 Y CB 0.529 38.845 38.460 -0.240 0.000 1.282 155 Y HN 0.355 nan 8.280 nan 0.000 0.514 156 I N -0.500 120.078 120.570 0.014 0.000 2.608 156 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 156 I C -0.482 175.638 176.117 0.005 0.000 1.049 156 I CA -1.104 60.185 61.300 -0.019 0.000 1.063 156 I CB 2.061 39.984 38.000 -0.128 0.000 1.248 156 I HN 0.079 nan 8.210 nan 0.000 0.424 157 E N 5.100 125.317 120.200 0.028 0.000 2.290 157 E HA 0.280 4.630 4.350 -0.000 0.000 0.277 157 E C -0.155 176.473 176.600 0.046 0.000 1.035 157 E CA -0.146 56.270 56.400 0.027 0.000 0.873 157 E CB 0.679 30.395 29.700 0.027 0.000 1.029 157 E HN 0.817 nan 8.360 nan 0.000 0.419 158 S N 3.704 119.423 115.700 0.032 0.000 3.436 158 S HA -0.099 4.371 4.470 -0.000 0.000 0.393 158 S C -2.428 172.211 174.600 0.064 0.000 0.914 158 S CA 0.174 58.397 58.200 0.039 0.000 1.317 158 S CB -1.051 62.170 63.200 0.036 0.000 0.920 158 S HN 0.604 nan 8.310 nan 0.000 0.564 159 P HA 0.276 nan 4.420 nan 0.000 0.276 159 P C -0.446 176.920 177.300 0.111 0.000 1.243 159 P CA -0.150 62.999 63.100 0.081 0.000 0.768 159 P CB 0.504 32.231 31.700 0.046 0.000 0.856 160 Q N 2.363 122.273 119.800 0.183 0.000 2.430 160 Q HA 0.373 4.713 4.340 -0.000 0.000 0.245 160 Q C -0.528 175.707 176.000 0.391 0.000 1.021 160 Q CA -0.410 55.536 55.803 0.238 0.000 0.867 160 Q CB 1.085 29.958 28.738 0.225 0.000 1.210 160 Q HN 0.191 nan 8.270 nan 0.000 0.487 161 V N 2.130 122.215 119.914 0.285 0.000 2.604 161 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 161 V C -0.404 175.849 176.094 0.265 0.000 1.043 161 V CA -0.779 61.653 62.300 0.220 0.000 0.888 161 V CB 2.383 34.242 31.823 0.060 0.000 0.995 161 V HN 0.534 nan 8.190 nan 0.000 0.429 162 D N 1.920 122.447 120.400 0.210 0.000 2.433 162 D HA 0.745 5.385 4.640 -0.000 0.000 0.236 162 D C -1.345 174.975 176.300 0.032 0.000 1.026 162 D CA -0.188 53.913 54.000 0.169 0.000 0.884 162 D CB 2.511 43.474 40.800 0.272 0.000 1.384 162 D HN 0.281 nan 8.370 nan 0.000 0.477 163 V N 1.679 121.613 119.914 0.032 0.000 2.638 163 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 163 V C -0.151 175.951 176.094 0.014 0.000 1.052 163 V CA -0.637 61.661 62.300 -0.003 0.000 0.885 163 V CB 1.473 33.284 31.823 -0.020 0.000 0.999 163 V HN 0.737 nan 8.190 nan 0.000 0.424 164 S N 4.360 120.054 115.700 -0.010 0.000 2.720 164 S HA 0.765 5.235 4.470 -0.000 0.000 0.287 164 S C -1.151 173.393 174.600 -0.092 0.000 1.168 164 S CA -0.946 57.242 58.200 -0.018 0.000 0.832 164 S CB 2.026 65.225 63.200 -0.002 0.000 1.166 164 S HN 0.374 nan 8.310 nan 0.000 0.493 165 I N 1.730 122.178 120.570 -0.203 0.000 2.315 165 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 165 I C 1.260 177.128 176.117 -0.415 0.000 1.006 165 I CA -0.622 60.409 61.300 -0.448 0.000 1.265 165 I CB 0.618 37.945 38.000 -1.121 0.000 1.387 165 I HN 0.986 nan 8.210 nan 0.000 0.475 166 A N 5.457 128.114 122.820 -0.273 0.000 1.975 166 A HA 0.479 4.799 4.320 -0.000 0.000 0.215 166 A C 1.025 178.490 177.584 -0.197 0.000 1.170 166 A CA 0.895 52.830 52.037 -0.170 0.000 0.656 166 A CB 0.164 19.118 19.000 -0.077 0.000 0.821 166 A HN 0.765 nan 8.150 nan 0.000 0.449 167 A N -0.971 121.674 122.820 -0.291 0.000 2.429 167 A HA 0.627 4.947 4.320 -0.000 0.000 0.289 167 A C -1.248 176.151 177.584 -0.308 0.000 1.043 167 A CA -0.509 51.396 52.037 -0.219 0.000 0.722 167 A CB 0.368 19.289 19.000 -0.132 0.000 1.243 167 A HN 0.173 nan 8.150 nan 0.000 0.415 168 F N 2.206 122.097 119.950 -0.099 0.000 2.406 168 F HA 0.375 4.902 4.527 -0.000 0.000 0.358 168 F C 1.450 177.219 175.800 -0.052 0.000 1.161 168 F CA 0.121 58.062 58.000 -0.099 0.000 1.185 168 F CB 0.885 39.778 39.000 -0.178 0.000 1.421 168 F HN 0.716 nan 8.300 nan 0.000 0.576 169 R N -0.119 120.425 120.500 0.073 0.000 2.419 169 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 169 R C 2.029 178.352 176.300 0.038 0.000 0.899 169 R CA 0.726 56.836 56.100 0.018 0.000 1.048 169 R CB 0.359 30.602 30.300 -0.095 0.000 1.182 169 R HN 0.566 nan 8.270 nan 0.000 0.544 170 S N 0.483 116.236 115.700 0.088 0.000 2.371 170 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 170 S C 0.791 175.437 174.600 0.077 0.000 1.029 170 S CA 0.485 58.724 58.200 0.065 0.000 0.978 170 S CB 0.077 63.317 63.200 0.067 0.000 0.833 170 S HN 0.162 nan 8.310 nan 0.000 0.466 171 Q N 1.214 121.105 119.800 0.152 0.000 2.337 171 Q HA 0.646 4.986 4.340 -0.000 0.000 0.270 171 Q C -0.891 175.180 176.000 0.118 0.000 1.043 171 Q CA -0.666 55.230 55.803 0.154 0.000 0.794 171 Q CB 2.247 31.116 28.738 0.218 0.000 1.281 171 Q HN 0.516 nan 8.270 nan 0.000 0.446 172 K N -0.523 119.902 120.400 0.042 0.000 2.579 172 K HA 0.701 5.021 4.320 -0.000 0.000 0.284 172 K C -1.593 174.862 176.600 -0.242 0.000 0.990 172 K CA -0.779 55.449 56.287 -0.099 0.000 0.880 172 K CB 1.418 33.820 32.500 -0.163 0.000 1.488 172 K HN 0.346 nan 8.250 nan 0.000 0.425 173 V N 1.417 121.152 119.914 -0.297 0.000 2.769 173 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 173 V C -1.510 174.329 176.094 -0.424 0.000 1.061 173 V CA -0.786 61.340 62.300 -0.291 0.000 0.931 173 V CB 1.523 33.293 31.823 -0.089 0.000 1.010 173 V HN 0.657 nan 8.190 nan 0.000 0.433 174 Y N 2.418 122.762 120.300 0.073 0.000 2.353 174 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 174 Y C 0.061 176.008 175.900 0.078 0.000 0.972 174 Y CA -0.808 57.334 58.100 0.070 0.000 1.157 174 Y CB 1.476 39.978 38.460 0.070 0.000 1.157 174 Y HN 0.276 nan 8.280 nan 0.000 0.495 175 V N 4.145 124.166 119.914 0.178 0.000 2.328 175 V HA 0.519 4.639 4.120 -0.000 0.000 0.278 175 V C -0.035 176.147 176.094 0.147 0.000 1.021 175 V CA -0.292 62.088 62.300 0.134 0.000 0.838 175 V CB 1.273 33.138 31.823 0.070 0.000 0.999 175 V HN 0.844 nan 8.190 nan 0.000 0.447 176 T N 3.207 117.865 114.554 0.174 0.000 2.909 176 T HA 0.815 5.165 4.350 -0.000 0.000 0.299 176 T C 0.277 175.083 174.700 0.177 0.000 1.073 176 T CA 0.548 62.778 62.100 0.216 0.000 0.999 176 T CB 1.851 70.904 68.868 0.309 0.000 1.098 176 T HN 1.334 nan 8.240 nan 0.000 0.477 177 G N 2.166 111.054 108.800 0.147 0.000 2.464 177 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 177 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 177 G C -0.907 173.961 174.900 -0.054 0.000 1.186 177 G CA -0.633 44.463 45.100 -0.008 0.000 1.010 177 G HN 0.591 nan 8.290 nan 0.000 0.585 178 E N 1.474 121.589 120.200 -0.141 0.000 2.392 178 E HA 0.361 4.711 4.350 -0.000 0.000 0.307 178 E C 0.988 177.551 176.600 -0.061 0.000 1.505 178 E CA 0.405 56.757 56.400 -0.081 0.000 1.716 178 E CB -0.090 29.556 29.700 -0.090 0.000 1.450 178 E HN 1.049 nan 8.360 nan 0.000 0.484 179 V N -2.912 116.981 119.914 -0.036 0.000 2.966 179 V HA 0.645 4.765 4.120 -0.000 0.000 0.317 179 V C 1.423 177.510 176.094 -0.012 0.000 1.070 179 V CA -0.388 61.901 62.300 -0.019 0.000 1.008 179 V CB 1.600 33.420 31.823 -0.004 0.000 1.070 179 V HN 0.147 nan 8.190 nan 0.000 0.457 180 A N 1.898 124.710 122.820 -0.013 0.000 1.902 180 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 180 A C 0.946 178.530 177.584 0.000 0.000 1.181 180 A CA 1.656 53.687 52.037 -0.011 0.000 0.623 180 A CB -0.934 18.057 19.000 -0.015 0.000 0.818 180 A HN 0.990 nan 8.150 nan 0.000 0.443 181 N N -0.375 118.329 118.700 0.006 0.000 2.617 181 N HA 0.375 5.115 4.740 -0.000 0.000 0.263 181 N C -1.115 174.411 175.510 0.026 0.000 1.074 181 N CA -0.135 52.924 53.050 0.014 0.000 0.841 181 N CB 1.774 40.267 38.487 0.011 0.000 1.221 181 N HN 0.085 nan 8.380 nan 0.000 0.529 182 S N 1.047 116.770 115.700 0.038 0.000 2.579 182 S HA 0.754 5.224 4.470 -0.000 0.000 0.275 182 S C 0.686 175.326 174.600 0.066 0.000 1.345 182 S CA 0.101 58.337 58.200 0.060 0.000 1.031 182 S CB 0.855 64.098 63.200 0.071 0.000 0.892 182 S HN 0.753 nan 8.310 nan 0.000 0.529 183 G N 1.561 110.415 108.800 0.091 0.000 2.352 183 G HA2 0.257 4.217 3.960 -0.000 0.000 0.302 183 G HA3 0.257 4.217 3.960 -0.000 0.000 0.302 183 G C -1.994 172.971 174.900 0.107 0.000 1.370 183 G CA -1.137 44.021 45.100 0.097 0.000 0.918 183 G HN 0.511 nan 8.290 nan 0.000 0.610 184 K N 0.359 120.821 120.400 0.105 0.000 2.355 184 K HA 0.510 4.830 4.320 -0.000 0.000 0.270 184 K C 0.342 176.932 176.600 -0.018 0.000 1.003 184 K CA 0.366 56.668 56.287 0.026 0.000 0.957 184 K CB 0.630 33.144 32.500 0.024 0.000 0.939 184 K HN 0.506 nan 8.250 nan 0.000 0.482 185 Q N 0.853 120.611 119.800 -0.070 0.000 2.321 185 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 185 Q C -1.053 174.899 176.000 -0.080 0.000 1.032 185 Q CA -0.984 54.783 55.803 -0.061 0.000 0.784 185 Q CB 2.217 30.923 28.738 -0.053 0.000 1.264 185 Q HN 0.734 nan 8.270 nan 0.000 0.448 186 A N 3.412 126.193 122.820 -0.066 0.000 2.462 186 A HA 0.253 4.572 4.320 -0.000 0.000 0.243 186 A C 0.019 177.544 177.584 -0.098 0.000 1.076 186 A CA -0.230 51.772 52.037 -0.057 0.000 0.773 186 A CB 0.223 19.203 19.000 -0.032 0.000 1.010 186 A HN 0.614 nan 8.150 nan 0.000 0.493 187 I N 2.647 123.206 120.570 -0.019 0.000 2.441 187 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 187 I C 1.138 177.161 176.117 -0.158 0.000 1.049 187 I CA 0.754 62.068 61.300 0.023 0.000 1.381 187 I CB 0.380 38.509 38.000 0.216 0.000 1.409 187 I HN 0.938 nan 8.210 nan 0.000 0.523 188 T N 2.464 116.790 114.554 -0.380 0.000 2.626 188 T HA 0.254 4.603 4.350 -0.000 0.000 0.279 188 T C 0.896 175.345 174.700 -0.419 0.000 0.983 188 T CA -0.692 60.695 62.100 -1.188 0.000 1.059 188 T CB 1.105 69.017 68.868 -1.592 0.000 1.396 188 T HN 0.535 nan 8.240 nan 0.000 0.519 189 N N -0.105 118.343 118.700 -0.421 0.000 2.550 189 N HA 0.057 4.797 4.740 -0.000 0.000 0.186 189 N C 0.140 175.732 175.510 0.137 0.000 1.110 189 N CA 0.204 53.326 53.050 0.120 0.000 0.912 189 N CB -0.437 38.142 38.487 0.154 0.000 0.968 189 N HN 0.631 nan 8.380 nan 0.000 0.448 190 I N 1.743 122.246 120.570 -0.111 0.000 2.336 190 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 190 I C -2.239 173.619 176.117 -0.432 0.000 0.991 190 I CA -2.441 58.732 61.300 -0.212 0.000 1.227 190 I CB 1.676 39.563 38.000 -0.189 0.000 1.366 190 I HN -0.223 nan 8.210 nan 0.000 0.466 191 P HA 0.024 nan 4.420 nan 0.000 0.265 191 P C -0.902 176.113 177.300 -0.475 0.000 1.193 191 P CA -0.167 62.334 63.100 -0.998 0.000 0.765 191 P CB 0.479 31.700 31.700 -0.799 0.000 0.823 192 L N 4.358 125.358 121.223 -0.371 0.000 2.295 192 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 192 L C 0.224 176.978 176.870 -0.194 0.000 1.018 192 L CA -0.012 54.691 54.840 -0.228 0.000 0.841 192 L CB 0.729 42.687 42.059 -0.168 0.000 1.218 192 L HN 0.414 nan 8.230 nan 0.000 0.424 193 T N 1.568 116.029 114.554 -0.155 0.000 2.936 193 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 193 T C 0.662 175.328 174.700 -0.057 0.000 1.003 193 T CA -0.721 61.315 62.100 -0.107 0.000 1.005 193 T CB 1.156 69.963 68.868 -0.102 0.000 1.097 193 T HN 0.293 nan 8.240 nan 0.000 0.532 197 A N 1.906 124.703 122.820 -0.039 0.000 1.877 197 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 197 A C 2.100 179.679 177.584 -0.009 0.000 1.186 197 A CA 1.174 53.196 52.037 -0.025 0.000 0.620 197 A CB -0.491 18.501 19.000 -0.013 0.000 0.822 197 A HN 0.198 nan 8.150 nan 0.000 0.443 198 I N 0.904 121.474 120.570 0.001 0.000 2.226 198 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 198 I C 2.009 178.127 176.117 0.001 0.000 1.100 198 I CA 1.286 62.592 61.300 0.010 0.000 1.374 198 I CB -1.604 36.412 38.000 0.026 0.000 1.057 198 I HN 0.395 nan 8.210 nan 0.000 0.413 199 N N 0.877 119.572 118.700 -0.007 0.000 2.216 199 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 199 N C 1.856 177.355 175.510 -0.018 0.000 1.017 199 N CA 1.367 54.410 53.050 -0.013 0.000 0.861 199 N CB 0.144 38.620 38.487 -0.018 0.000 0.986 199 N HN 0.316 nan 8.380 nan 0.000 0.428 200 A N 0.967 123.774 122.820 -0.022 0.000 2.015 200 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 200 A C 2.084 179.659 177.584 -0.014 0.000 1.163 200 A CA 1.341 53.364 52.037 -0.024 0.000 0.646 200 A CB -0.278 18.702 19.000 -0.034 0.000 0.806 200 A HN 0.288 nan 8.150 nan 0.000 0.448 201 A N -1.556 121.259 122.820 -0.007 0.000 2.238 201 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 201 A C 1.688 179.269 177.584 -0.004 0.000 1.177 201 A CA 1.087 53.124 52.037 -0.000 0.000 0.804 201 A CB -0.997 18.007 19.000 0.007 0.000 0.823 201 A HN 1.819 nan 8.150 nan 0.000 0.482 202 G N -2.243 106.552 108.800 -0.009 0.000 2.136 202 G HA2 0.214 4.174 3.960 -0.000 0.000 0.242 202 G HA3 0.214 4.174 3.960 -0.000 0.000 0.242 202 G C 1.393 176.283 174.900 -0.016 0.000 0.989 202 G CA 0.515 45.608 45.100 -0.012 0.000 0.682 202 G HN 2.374 nan 8.290 nan 0.000 0.522 203 G N -1.473 107.320 108.800 -0.012 0.000 2.681 203 G HA2 0.041 4.001 3.960 -0.000 0.000 0.220 203 G HA3 0.041 4.001 3.960 -0.000 0.000 0.220 203 G C -0.057 174.831 174.900 -0.021 0.000 1.353 203 G CA -0.263 44.828 45.100 -0.015 0.000 0.872 203 G HN 1.241 nan 8.290 nan 0.000 0.557 204 L N 0.665 121.866 121.223 -0.036 0.000 2.375 204 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 204 L C 1.356 178.186 176.870 -0.066 0.000 1.107 204 L CA -0.344 54.467 54.840 -0.048 0.000 0.806 204 L CB 1.266 43.285 42.059 -0.066 0.000 1.146 204 L HN 1.161 nan 8.230 nan 0.000 0.447 205 A N 1.655 124.439 122.820 -0.060 0.000 2.346 205 A HA 0.487 4.806 4.320 -0.000 0.000 0.252 205 A C 1.167 178.700 177.584 -0.085 0.000 1.089 205 A CA 0.373 52.374 52.037 -0.060 0.000 0.797 205 A CB 0.515 19.489 19.000 -0.043 0.000 1.047 205 A HN 0.938 nan 8.150 nan 0.000 0.494 206 A N 0.399 123.173 122.820 -0.078 0.000 1.978 206 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 206 A C 1.310 178.838 177.584 -0.093 0.000 1.170 206 A CA 2.008 53.988 52.037 -0.094 0.000 0.636 206 A CB -0.520 18.437 19.000 -0.072 0.000 0.810 206 A HN 0.885 nan 8.150 nan 0.000 0.448 207 D N -0.242 120.118 120.400 -0.067 0.000 2.336 207 D HA 0.376 5.016 4.640 -0.000 0.000 0.228 207 D C 0.414 176.684 176.300 -0.049 0.000 1.120 207 D CA 0.341 54.310 54.000 -0.052 0.000 0.839 207 D CB -0.605 40.176 40.800 -0.030 0.000 0.932 207 D HN 0.333 nan 8.370 nan 0.000 0.509 208 A N 0.666 123.446 122.820 -0.067 0.000 2.450 208 A HA 0.183 4.503 4.320 -0.000 0.000 0.255 208 A C 0.115 177.706 177.584 0.011 0.000 1.096 208 A CA -0.373 51.637 52.037 -0.046 0.000 0.778 208 A CB 0.271 19.242 19.000 -0.049 0.000 1.031 208 A HN 0.099 nan 8.150 nan 0.000 0.494 209 D N 3.989 124.413 120.400 0.040 0.000 2.517 209 D HA 0.076 4.715 4.640 -0.000 0.000 0.220 209 D C 1.056 177.482 176.300 0.210 0.000 1.158 209 D CA -0.580 53.494 54.000 0.123 0.000 0.992 209 D CB -0.043 40.796 40.800 0.066 0.000 1.058 209 D HN 0.605 nan 8.370 nan 0.000 0.516 210 W N 3.815 125.095 121.300 -0.033 0.000 2.825 210 W HA 0.034 4.693 4.660 -0.000 0.000 0.243 210 W C 0.543 177.075 176.519 0.021 0.000 1.293 210 W CA -0.168 57.171 57.345 -0.010 0.000 1.403 210 W CB -0.872 28.595 29.460 0.011 0.000 1.134 210 W HN 0.285 nan 8.180 nan 0.000 0.666 211 R N 0.611 121.094 120.500 -0.029 0.000 2.300 211 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 211 R C 0.359 176.629 176.300 -0.050 0.000 0.920 211 R CA 0.380 56.379 56.100 -0.167 0.000 1.046 211 R CB -0.097 30.092 30.300 -0.185 0.000 0.984 211 R HN 0.059 nan 8.270 nan 0.000 0.493 212 N N 0.590 119.295 118.700 0.009 0.000 2.588 212 N HA 0.107 4.847 4.740 -0.000 0.000 0.298 212 N C -0.830 174.703 175.510 0.039 0.000 1.718 212 N CA -0.017 53.049 53.050 0.027 0.000 0.888 212 N CB 1.680 40.192 38.487 0.042 0.000 1.389 212 N HN -0.144 nan 8.380 nan 0.000 0.491 213 V N 1.119 121.051 119.914 0.031 0.000 2.843 213 V HA 0.173 4.293 4.120 -0.000 0.000 0.305 213 V C 0.595 176.728 176.094 0.066 0.000 1.065 213 V CA -0.087 62.230 62.300 0.029 0.000 1.116 213 V CB 1.568 33.411 31.823 0.033 0.000 0.968 213 V HN -0.054 nan 8.190 nan 0.000 0.487 214 V N 5.261 125.242 119.914 0.112 0.000 2.444 214 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 214 V C -0.468 175.698 176.094 0.121 0.000 1.022 214 V CA -0.589 61.792 62.300 0.135 0.000 0.850 214 V CB 1.517 33.478 31.823 0.229 0.000 0.992 214 V HN 0.632 nan 8.190 nan 0.000 0.426 215 L N 4.969 126.226 121.223 0.056 0.000 2.287 215 L HA 0.681 5.021 4.340 -0.000 0.000 0.287 215 L C 0.205 177.108 176.870 0.055 0.000 1.022 215 L CA 0.548 55.415 54.840 0.044 0.000 0.814 215 L CB 1.623 43.651 42.059 -0.052 0.000 1.217 215 L HN 0.716 nan 8.230 nan 0.000 0.420 216 T N 4.453 119.062 114.554 0.092 0.000 2.743 216 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 216 T C -1.123 173.655 174.700 0.131 0.000 0.972 216 T CA -0.028 62.123 62.100 0.085 0.000 0.967 216 T CB 0.117 69.022 68.868 0.062 0.000 0.926 216 T HN 0.651 nan 8.240 nan 0.000 0.459 217 H N 2.802 121.872 119.070 -0.000 0.000 2.840 217 H HA 0.328 4.884 4.556 -0.000 0.000 0.340 217 H C 0.187 175.493 175.328 -0.035 0.000 1.004 217 H CA -0.544 55.499 56.048 -0.008 0.000 1.288 217 H CB 0.382 30.145 29.762 0.001 0.000 1.607 217 H HN 0.762 nan 8.280 nan 0.000 0.522 218 N N 4.005 122.373 118.700 -0.554 0.000 2.698 218 N HA -0.261 4.479 4.740 -0.000 0.000 0.258 218 N C 0.600 175.999 175.510 -0.185 0.000 0.978 218 N CA 0.688 53.487 53.050 -0.417 0.000 0.777 218 N CB -0.744 37.396 38.487 -0.578 0.000 0.907 218 N HN 1.136 nan 8.380 nan 0.000 0.543 219 G N -0.675 108.061 108.800 -0.106 0.000 2.148 219 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 219 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 219 G C -0.120 174.762 174.900 -0.031 0.000 0.981 219 G CA 0.587 45.653 45.100 -0.056 0.000 0.670 219 G HN 0.459 nan 8.290 nan 0.000 0.528 220 K N 0.312 120.702 120.400 -0.016 0.000 2.443 220 K HA 0.385 4.704 4.320 -0.000 0.000 0.252 220 K C -1.433 175.182 176.600 0.024 0.000 0.933 220 K CA -0.904 55.389 56.287 0.009 0.000 0.792 220 K CB 1.401 33.916 32.500 0.025 0.000 1.185 220 K HN 0.042 nan 8.250 nan 0.000 0.425 221 D N 1.495 121.905 120.400 0.017 0.000 2.225 221 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 221 D C -0.670 175.634 176.300 0.006 0.000 1.096 221 D CA 0.280 54.292 54.000 0.019 0.000 0.863 221 D CB 1.619 42.432 40.800 0.022 0.000 1.156 221 D HN 0.251 nan 8.370 nan 0.000 0.450 222 T N 2.299 116.845 114.554 -0.013 0.000 2.824 222 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 222 T C 0.091 174.776 174.700 -0.025 0.000 0.993 222 T CA -0.809 61.262 62.100 -0.048 0.000 0.967 222 T CB 1.431 70.194 68.868 -0.175 0.000 0.960 222 T HN 0.041 nan 8.240 nan 0.000 0.441 223 K N 2.614 123.016 120.400 0.003 0.000 2.249 223 K HA 0.564 4.883 4.320 -0.000 0.000 0.280 223 K C -0.552 176.069 176.600 0.035 0.000 1.033 223 K CA -0.321 55.980 56.287 0.024 0.000 0.946 223 K CB 0.897 33.413 32.500 0.026 0.000 1.005 223 K HN 0.483 nan 8.250 nan 0.000 0.469 224 I N 1.308 121.902 120.570 0.039 0.000 2.466 224 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 224 I C -0.423 175.703 176.117 0.014 0.000 1.026 224 I CA -0.596 60.736 61.300 0.054 0.000 1.078 224 I CB 2.139 40.185 38.000 0.076 0.000 1.249 224 I HN 0.463 nan 8.210 nan 0.000 0.429 225 S N 6.339 122.030 115.700 -0.016 0.000 2.423 225 S HA 0.436 4.906 4.470 -0.000 0.000 0.317 225 S C 0.887 175.412 174.600 -0.125 0.000 1.065 225 S CA -0.628 57.522 58.200 -0.084 0.000 1.111 225 S CB 0.549 63.698 63.200 -0.085 0.000 0.968 225 S HN 0.611 nan 8.310 nan 0.000 0.474 226 L N 4.597 125.749 121.223 -0.119 0.000 2.291 226 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 226 L C 2.037 178.713 176.870 -0.322 0.000 1.120 226 L CA 0.822 55.627 54.840 -0.058 0.000 0.799 226 L CB -0.565 41.614 42.059 0.201 0.000 0.925 226 L HN 0.812 nan 8.230 nan 0.000 0.446 227 Y N 1.330 120.991 120.300 -1.066 0.000 2.089 227 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 227 Y C 2.525 178.097 175.900 -0.548 0.000 1.139 227 Y CA 1.525 58.771 58.100 -1.424 0.000 1.123 227 Y CB -0.385 37.174 38.460 -1.501 0.000 0.980 227 Y HN 0.064 nan 8.280 nan 0.000 0.493 228 A N 1.379 123.863 122.820 -0.559 0.000 1.902 228 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 228 A C 1.658 179.042 177.584 -0.333 0.000 1.181 228 A CA 1.014 52.771 52.037 -0.467 0.000 0.623 228 A CB -1.193 17.687 19.000 -0.200 0.000 0.818 228 A HN 0.520 nan 8.150 nan 0.000 0.443 232 K N -0.212 119.980 120.400 -0.347 0.000 2.373 232 K HA 0.354 4.674 4.320 -0.000 0.000 0.200 232 K C 0.719 177.211 176.600 -0.180 0.000 1.054 232 K CA 0.847 56.963 56.287 -0.285 0.000 1.065 232 K CB 1.263 33.529 32.500 -0.389 0.000 0.886 232 K HN 0.347 nan 8.250 nan 0.000 0.546 233 G N 2.820 111.526 108.800 -0.157 0.000 2.176 233 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 233 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 233 G C -0.469 174.366 174.900 -0.109 0.000 1.024 233 G CA 0.399 45.433 45.100 -0.110 0.000 0.755 233 G HN 0.307 nan 8.290 nan 0.000 0.507 234 D N 0.369 120.690 120.400 -0.132 0.000 2.453 234 D HA 0.344 4.984 4.640 -0.000 0.000 0.223 234 D C 1.777 178.012 176.300 -0.108 0.000 1.183 234 D CA -0.593 53.338 54.000 -0.114 0.000 0.933 234 D CB -0.107 40.619 40.800 -0.123 0.000 1.038 234 D HN 0.236 nan 8.370 nan 0.000 0.513 235 L N 2.433 123.596 121.223 -0.100 0.000 2.551 235 L HA -0.050 4.290 4.340 -0.000 0.000 0.228 235 L C 2.094 178.878 176.870 -0.144 0.000 1.153 235 L CA 0.335 55.110 54.840 -0.109 0.000 0.851 235 L CB -0.279 41.724 42.059 -0.093 0.000 0.959 235 L HN 0.343 nan 8.230 nan 0.000 0.451 236 T N -0.488 113.988 114.554 -0.130 0.000 2.897 236 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 236 T C 1.829 176.406 174.700 -0.206 0.000 1.084 236 T CA 1.143 63.154 62.100 -0.148 0.000 1.123 236 T CB -0.048 68.768 68.868 -0.087 0.000 0.865 236 T HN 0.328 nan 8.240 nan 0.000 0.496 237 Q N 0.716 120.425 119.800 -0.151 0.000 2.432 237 Q HA 0.176 4.516 4.340 -0.000 0.000 0.205 237 Q C 0.754 176.677 176.000 -0.129 0.000 0.945 237 Q CA 0.169 55.925 55.803 -0.078 0.000 0.924 237 Q CB -0.216 28.495 28.738 -0.044 0.000 1.016 237 Q HN 0.361 nan 8.270 nan 0.000 0.503 238 N N 0.723 119.268 118.700 -0.258 0.000 2.509 238 N HA 0.156 4.896 4.740 -0.000 0.000 0.287 238 N C -1.289 173.941 175.510 -0.467 0.000 1.121 238 N CA 0.002 52.926 53.050 -0.209 0.000 0.977 238 N CB 0.564 38.969 38.487 -0.137 0.000 1.167 238 N HN -0.017 nan 8.380 nan 0.000 0.476 239 H N 0.089 119.133 119.070 -0.043 0.000 2.961 239 H HA 0.400 4.956 4.556 -0.000 0.000 0.371 239 H C -0.978 174.302 175.328 -0.080 0.000 1.190 239 H CA -0.804 55.216 56.048 -0.045 0.000 1.138 239 H CB 1.258 31.001 29.762 -0.032 0.000 1.816 239 H HN 0.343 nan 8.280 nan 0.000 0.551 240 L N 2.387 123.621 121.223 0.017 0.000 2.380 240 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 240 L C -1.038 175.688 176.870 -0.240 0.000 1.138 240 L CA 0.085 54.831 54.840 -0.156 0.000 0.832 240 L CB 0.090 42.020 42.059 -0.215 0.000 1.124 240 L HN 0.469 nan 8.230 nan 0.000 0.454 241 L N 5.545 126.599 121.223 -0.281 0.000 2.357 241 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 241 L C -0.918 175.735 176.870 -0.363 0.000 1.080 241 L CA -0.527 54.200 54.840 -0.188 0.000 0.803 241 L CB 0.954 42.969 42.059 -0.073 0.000 1.174 241 L HN 0.538 nan 8.230 nan 0.000 0.443 242 Y N -0.785 119.554 120.300 0.064 0.000 2.633 242 Y HA 0.296 4.846 4.550 -0.000 0.000 0.339 242 Y C 0.296 176.214 175.900 0.030 0.000 1.045 242 Y CA -1.112 57.035 58.100 0.079 0.000 1.098 242 Y CB 0.981 39.490 38.460 0.083 0.000 1.296 242 Y HN 0.508 nan 8.280 nan 0.000 0.494 243 H N 0.261 119.486 119.070 0.258 0.000 3.125 243 H HA 0.203 4.758 4.556 -0.000 0.000 0.310 243 H C 0.918 176.325 175.328 0.131 0.000 0.980 243 H CA 1.117 57.247 56.048 0.136 0.000 1.422 243 H CB 0.132 29.960 29.762 0.111 0.000 1.432 243 H HN 0.926 nan 8.280 nan 0.000 0.577 244 G N 3.200 112.074 108.800 0.123 0.000 2.195 244 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 244 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 244 G C -0.200 174.812 174.900 0.187 0.000 0.984 244 G CA 0.171 45.375 45.100 0.173 0.000 0.633 244 G HN 0.723 nan 8.290 nan 0.000 0.525 245 D N 0.439 120.922 120.400 0.140 0.000 2.399 245 D HA 0.493 5.133 4.640 -0.000 0.000 0.241 245 D C 0.837 177.272 176.300 0.226 0.000 1.133 245 D CA 0.414 54.522 54.000 0.180 0.000 0.890 245 D CB 0.797 41.714 40.800 0.195 0.000 1.201 245 D HN 0.385 nan 8.370 nan 0.000 0.432 246 I N 1.840 122.539 120.570 0.214 0.000 2.406 246 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 246 I C -0.672 175.558 176.117 0.189 0.000 0.999 246 I CA -0.984 60.459 61.300 0.238 0.000 1.124 246 I CB 1.613 39.728 38.000 0.192 0.000 1.289 246 I HN 0.011 nan 8.210 nan 0.000 0.441 247 L N 7.799 129.136 121.223 0.190 0.000 2.277 247 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 247 L C -1.245 175.756 176.870 0.217 0.000 1.028 247 L CA -0.179 54.757 54.840 0.160 0.000 0.835 247 L CB 0.706 42.828 42.059 0.105 0.000 1.215 247 L HN 0.403 nan 8.230 nan 0.000 0.425 248 F N 6.194 126.182 119.950 0.063 0.000 2.444 248 F HA 0.663 5.190 4.527 -0.000 0.000 0.342 248 F C -0.758 175.077 175.800 0.058 0.000 1.121 248 F CA -0.865 57.170 58.000 0.058 0.000 0.997 248 F CB 1.025 40.054 39.000 0.049 0.000 1.130 248 F HN 0.317 nan 8.300 nan 0.000 0.454 249 I N 9.010 129.142 120.570 -0.729 0.000 2.328 249 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 249 I C -2.158 173.368 176.117 -0.985 0.000 1.012 249 I CA -2.221 58.718 61.300 -0.602 0.000 1.195 249 I CB 0.946 38.800 38.000 -0.243 0.000 1.350 249 I HN 0.410 nan 8.210 nan 0.000 0.464 250 P HA 0.233 nan 4.420 nan 0.000 0.274 250 P C -0.396 176.805 177.300 -0.165 0.000 1.256 250 P CA -0.456 62.389 63.100 -0.424 0.000 0.795 250 P CB 0.942 32.616 31.700 -0.044 0.000 1.038 251 S N -0.054 115.622 115.700 -0.041 0.000 2.730 251 S HA 0.252 4.722 4.470 -0.000 0.000 0.284 251 S C 0.916 175.525 174.600 0.016 0.000 1.153 251 S CA -0.620 57.573 58.200 -0.011 0.000 0.995 251 S CB 0.119 63.330 63.200 0.017 0.000 1.058 251 S HN 0.542 nan 8.310 nan 0.000 0.552 252 N N -0.275 118.429 118.700 0.007 0.000 2.313 252 N HA 0.046 4.786 4.740 -0.000 0.000 0.207 252 N C -0.117 175.392 175.510 -0.003 0.000 1.141 252 N CA -0.004 53.048 53.050 0.003 0.000 0.830 252 N CB -0.425 38.055 38.487 -0.012 0.000 1.008 252 N HN 0.525 nan 8.380 nan 0.000 0.481 253 D N 1.330 121.743 120.400 0.022 0.000 2.182 253 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 253 D C 0.862 177.183 176.300 0.034 0.000 0.986 253 D CA 1.396 55.415 54.000 0.033 0.000 0.847 253 D CB -0.113 40.726 40.800 0.064 0.000 0.942 253 D HN 0.614 nan 8.370 nan 0.000 0.467 254 D N -0.334 120.102 120.400 0.060 0.000 2.328 254 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 254 D C 0.539 176.816 176.300 -0.039 0.000 1.072 254 D CA -0.068 53.989 54.000 0.096 0.000 0.850 254 D CB -0.655 40.270 40.800 0.208 0.000 0.922 254 D HN 0.191 nan 8.370 nan 0.000 0.516 255 L N 0.694 121.860 121.223 -0.094 0.000 2.648 255 L HA 0.207 4.547 4.340 -0.000 0.000 0.238 255 L C 0.382 177.069 176.870 -0.305 0.000 1.316 255 L CA -0.291 54.455 54.840 -0.157 0.000 1.241 255 L CB -0.210 41.800 42.059 -0.081 0.000 1.499 255 L HN -0.251 nan 8.230 nan 0.000 0.411 256 K N 1.255 121.307 120.400 -0.580 0.000 2.174 256 K HA 0.560 4.880 4.320 -0.000 0.000 0.275 256 K C -0.432 175.638 176.600 -0.883 0.000 1.015 256 K CA -0.411 55.408 56.287 -0.780 0.000 0.933 256 K CB 2.788 34.669 32.500 -1.032 0.000 1.025 256 K HN -0.009 nan 8.250 nan 0.000 0.463 257 V N 4.007 123.425 119.914 -0.826 0.000 2.686 257 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 257 V C -1.153 174.516 176.094 -0.708 0.000 1.065 257 V CA -0.917 60.979 62.300 -0.672 0.000 0.894 257 V CB 1.384 33.037 31.823 -0.282 0.000 1.004 257 V HN 0.490 nan 8.190 nan 0.000 0.424 258 F N 3.569 123.534 119.950 0.026 0.000 2.426 258 F HA 0.752 5.279 4.527 -0.000 0.000 0.348 258 F C 0.210 176.056 175.800 0.077 0.000 1.124 258 F CA -0.775 57.256 58.000 0.051 0.000 1.008 258 F CB 1.521 40.563 39.000 0.071 0.000 1.139 258 F HN 0.178 nan 8.300 nan 0.000 0.452 262 E N 1.001 121.108 120.200 -0.155 0.000 2.232 262 E HA 0.452 4.801 4.350 -0.000 0.000 0.296 262 E C 0.486 177.051 176.600 -0.059 0.000 1.372 262 E CA -0.287 56.070 56.400 -0.072 0.000 1.527 262 E CB -0.058 29.604 29.700 -0.064 0.000 1.424 262 E HN 0.734 nan 8.360 nan 0.000 0.485 263 V N -1.723 118.170 119.914 -0.036 0.000 3.096 263 V HA 0.711 4.831 4.120 -0.000 0.000 0.319 263 V C 1.544 177.636 176.094 -0.003 0.000 1.103 263 V CA -0.283 62.005 62.300 -0.019 0.000 1.016 263 V CB 1.274 33.093 31.823 -0.008 0.000 1.090 263 V HN 0.220 nan 8.190 nan 0.000 0.449 264 G N -0.031 108.769 108.800 -0.000 0.000 2.440 264 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 264 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 264 G C 0.615 175.522 174.900 0.011 0.000 1.154 264 G CA 1.179 46.282 45.100 0.005 0.000 0.767 264 G HN 0.822 nan 8.290 nan 0.000 0.552 265 K N 0.152 120.562 120.400 0.016 0.000 2.656 265 K HA 0.259 4.579 4.320 -0.000 0.000 0.253 265 K C -0.744 175.877 176.600 0.035 0.000 1.002 265 K CA -0.405 55.896 56.287 0.024 0.000 0.880 265 K CB 1.128 33.640 32.500 0.021 0.000 1.232 265 K HN 0.141 nan 8.250 nan 0.000 0.456 266 Q N 1.638 121.465 119.800 0.045 0.000 2.337 266 Q HA 0.221 4.561 4.340 -0.000 0.000 0.270 266 Q C -0.748 175.296 176.000 0.073 0.000 1.002 266 Q CA 0.383 56.226 55.803 0.067 0.000 0.888 266 Q CB 1.244 30.027 28.738 0.076 0.000 1.222 266 Q HN 0.496 nan 8.270 nan 0.000 0.400 267 S N 0.709 116.466 115.700 0.095 0.000 2.570 267 S HA 0.398 4.868 4.470 -0.000 0.000 0.270 267 S C -1.054 173.631 174.600 0.142 0.000 1.149 267 S CA -0.866 57.389 58.200 0.092 0.000 0.837 267 S CB 2.129 65.363 63.200 0.057 0.000 1.124 267 S HN 0.487 nan 8.310 nan 0.000 0.465 268 T N 2.493 117.130 114.554 0.138 0.000 2.767 268 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 268 T C -0.514 174.195 174.700 0.015 0.000 0.973 268 T CA -0.372 61.815 62.100 0.144 0.000 0.996 268 T CB 0.110 69.103 68.868 0.209 0.000 0.927 268 T HN 0.334 nan 8.240 nan 0.000 0.456 269 L N 2.672 123.845 121.223 -0.083 0.000 2.319 269 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 269 L C 0.253 177.034 176.870 -0.148 0.000 1.011 269 L CA -1.148 53.636 54.840 -0.093 0.000 0.818 269 L CB 1.876 43.885 42.059 -0.084 0.000 1.316 269 L HN 0.414 nan 8.230 nan 0.000 0.432 273 R N -0.363 120.122 120.500 -0.025 0.000 2.280 273 R HA 0.100 4.440 4.340 -0.000 0.000 0.207 273 R C 1.557 177.979 176.300 0.203 0.000 1.043 273 R CA 1.371 57.498 56.100 0.045 0.000 1.006 273 R CB -0.224 29.911 30.300 -0.275 0.000 0.885 273 R HN 0.515 nan 8.270 nan 0.000 0.467 274 S N -0.754 114.988 115.700 0.069 0.000 2.558 274 S HA 0.213 4.683 4.470 -0.000 0.000 0.217 274 S C 0.965 175.543 174.600 -0.036 0.000 0.975 274 S CA 0.061 58.280 58.200 0.033 0.000 0.912 274 S CB 0.396 63.605 63.200 0.014 0.000 0.776 274 S HN 0.465 nan 8.310 nan 0.000 0.526 278 L N 1.833 123.134 121.223 0.131 0.000 2.012 278 L HA 0.165 4.505 4.340 -0.000 0.000 0.210 278 L C 2.860 179.755 176.870 0.042 0.000 1.073 278 L CA 3.046 57.946 54.840 0.100 0.000 0.748 278 L CB -1.426 40.682 42.059 0.082 0.000 0.891 278 L HN 0.998 nan 8.230 nan 0.000 0.431 279 A N -0.654 122.187 122.820 0.034 0.000 1.883 279 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 279 A C 2.340 179.929 177.584 0.008 0.000 1.186 279 A CA 1.969 54.014 52.037 0.013 0.000 0.624 279 A CB -0.841 18.166 19.000 0.011 0.000 0.822 279 A HN 0.685 nan 8.150 nan 0.000 0.444 280 E N -0.124 120.082 120.200 0.009 0.000 2.077 280 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 280 E C 2.108 178.708 176.600 -0.000 0.000 0.989 280 E CA 1.163 57.563 56.400 0.001 0.000 0.800 280 E CB -0.340 29.357 29.700 -0.005 0.000 0.746 280 E HN 0.504 nan 8.360 nan 0.000 0.452 281 A N 1.306 124.129 122.820 0.006 0.000 1.892 281 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 281 A C 2.250 179.839 177.584 0.009 0.000 1.188 281 A CA 1.694 53.735 52.037 0.006 0.000 0.631 281 A CB -0.867 18.144 19.000 0.019 0.000 0.822 281 A HN 0.352 nan 8.150 nan 0.000 0.447 282 L N -0.820 120.409 121.223 0.009 0.000 2.017 282 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 282 L C 2.901 179.770 176.870 -0.000 0.000 1.073 282 L CA 1.258 56.100 54.840 0.003 0.000 0.745 282 L CB -1.046 41.009 42.059 -0.006 0.000 0.894 282 L HN 0.491 nan 8.230 nan 0.000 0.432 283 G N -0.031 108.768 108.800 -0.002 0.000 2.440 283 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 283 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 283 G C 1.343 176.242 174.900 -0.002 0.000 1.154 283 G CA 0.937 46.035 45.100 -0.003 0.000 0.767 283 G HN 0.341 nan 8.290 nan 0.000 0.552 284 N N 1.075 119.774 118.700 -0.002 0.000 2.381 284 N HA 0.025 4.765 4.740 -0.000 0.000 0.182 284 N C 1.935 177.447 175.510 0.003 0.000 1.025 284 N CA 0.919 53.968 53.050 -0.003 0.000 0.888 284 N CB -0.256 38.226 38.487 -0.008 0.000 0.965 284 N HN 0.320 nan 8.380 nan 0.000 0.438 285 A N 0.490 123.314 122.820 0.007 0.000 2.302 285 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 285 A C 0.147 177.736 177.584 0.008 0.000 1.243 285 A CA -0.086 51.959 52.037 0.013 0.000 0.856 285 A CB -0.449 18.564 19.000 0.020 0.000 0.893 285 A HN 0.293 nan 8.150 nan 0.000 0.491 286 E N -1.899 118.304 120.200 0.004 0.000 2.694 286 E HA -0.165 4.185 4.350 -0.000 0.000 0.272 286 E C 0.618 177.217 176.600 -0.002 0.000 1.040 286 E CA 0.420 56.821 56.400 0.002 0.000 0.809 286 E CB -2.290 27.412 29.700 0.004 0.000 1.389 286 E HN 1.869 nan 8.360 nan 0.000 0.413 287 G N -0.276 108.522 108.800 -0.004 0.000 2.781 287 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.683 287 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.683 287 G C -0.059 174.832 174.900 -0.013 0.000 1.390 287 G CA -0.424 44.671 45.100 -0.008 0.000 0.850 287 G HN 0.235 nan 8.290 nan 0.000 0.557 288 I N 0.834 121.392 120.570 -0.021 0.000 2.683 288 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 288 I C 1.540 177.643 176.117 -0.023 0.000 1.175 288 I CA 0.886 62.168 61.300 -0.030 0.000 1.429 288 I CB 1.079 39.057 38.000 -0.036 0.000 1.371 288 I HN 0.689 nan 8.210 nan 0.000 0.569 289 S N 6.251 121.936 115.700 -0.024 0.000 2.466 289 S HA 0.013 4.483 4.470 -0.000 0.000 0.286 289 S C 1.091 175.683 174.600 -0.013 0.000 1.221 289 S CA -0.570 57.621 58.200 -0.014 0.000 1.091 289 S CB 0.513 63.706 63.200 -0.011 0.000 0.956 289 S HN 0.543 nan 8.310 nan 0.000 0.501 290 Q N 2.964 122.759 119.800 -0.009 0.000 2.167 290 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 290 Q C 0.488 176.486 176.000 -0.004 0.000 0.970 290 Q CA 1.191 56.989 55.803 -0.008 0.000 0.855 290 Q CB -0.228 28.506 28.738 -0.007 0.000 0.911 290 Q HN 0.763 nan 8.270 nan 0.000 0.438 294 D N 1.049 121.447 120.400 -0.004 0.000 2.428 294 D HA 0.637 5.277 4.640 -0.000 0.000 0.221 294 D C 0.951 177.239 176.300 -0.021 0.000 1.123 294 D CA -0.174 53.828 54.000 0.003 0.000 0.869 294 D CB 1.238 42.059 40.800 0.035 0.000 1.032 294 D HN 0.791 nan 8.370 nan 0.000 0.506 295 A N 2.829 125.630 122.820 -0.032 0.000 2.235 295 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 295 A C 1.859 179.396 177.584 -0.078 0.000 1.172 295 A CA 1.093 53.097 52.037 -0.056 0.000 0.786 295 A CB -0.522 18.450 19.000 -0.046 0.000 0.804 295 A HN 0.613 nan 8.150 nan 0.000 0.479 296 T N -3.518 110.999 114.554 -0.063 0.000 3.072 296 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 296 T C 1.041 175.644 174.700 -0.162 0.000 1.127 296 T CA 0.967 63.017 62.100 -0.084 0.000 1.107 296 T CB -0.082 68.763 68.868 -0.037 0.000 0.910 296 T HN 0.435 nan 8.240 nan 0.000 0.513 297 G N 1.362 110.073 108.800 -0.149 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 -0.413 174.294 174.900 -0.322 0.000 1.451 297 G CA -0.702 44.256 45.100 -0.237 0.000 1.154 297 G HN 0.546 nan 8.290 nan 0.000 0.547 298 I N 1.111 121.380 120.570 -0.501 0.000 2.330 298 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 298 I C -0.842 175.024 176.117 -0.418 0.000 1.001 298 I CA -0.627 60.492 61.300 -0.302 0.000 1.193 298 I CB 1.288 39.172 38.000 -0.194 0.000 1.345 298 I HN 0.069 nan 8.210 nan 0.000 0.461 299 F N 5.082 125.064 119.950 0.054 0.000 2.546 299 F HA 0.578 5.105 4.527 -0.000 0.000 0.320 299 F C -0.144 175.721 175.800 0.108 0.000 1.076 299 F CA -0.918 57.142 58.000 0.099 0.000 0.928 299 F CB 2.073 41.185 39.000 0.187 0.000 1.189 299 F HN -0.037 nan 8.300 nan 0.000 0.465 300 V N 3.488 123.596 119.914 0.323 0.000 2.448 300 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 300 V C -0.712 175.612 176.094 0.383 0.000 1.025 300 V CA -0.824 61.666 62.300 0.316 0.000 0.859 300 V CB 1.712 33.691 31.823 0.259 0.000 0.988 300 V HN 0.501 nan 8.190 nan 0.000 0.431 301 V N 5.813 125.912 119.914 0.308 0.000 2.370 301 V HA 0.596 4.716 4.120 -0.000 0.000 0.283 301 V C 0.014 176.258 176.094 0.251 0.000 1.023 301 V CA -0.620 61.818 62.300 0.230 0.000 0.857 301 V CB 1.550 33.459 31.823 0.144 0.000 0.985 301 V HN 0.880 nan 8.190 nan 0.000 0.443 302 R N 3.607 124.251 120.500 0.240 0.000 2.532 302 R HA 0.398 4.738 4.340 -0.000 0.000 0.297 302 R C -0.309 176.094 176.300 0.173 0.000 0.984 302 R CA -0.599 55.651 56.100 0.250 0.000 0.884 302 R CB 1.678 32.197 30.300 0.366 0.000 1.182 302 R HN 0.850 nan 8.270 nan 0.000 0.442 303 Q N 3.680 123.570 119.800 0.150 0.000 2.315 303 Q HA 0.015 4.355 4.340 -0.000 0.000 0.289 303 Q C -1.203 174.855 176.000 0.097 0.000 1.044 303 Q CA 0.054 55.919 55.803 0.102 0.000 0.920 303 Q CB 0.748 29.536 28.738 0.083 0.000 1.214 303 Q HN 0.464 nan 8.270 nan 0.000 0.392 304 L N 4.422 125.689 121.223 0.074 0.000 2.287 304 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 304 L C -1.147 175.751 176.870 0.047 0.000 1.022 304 L CA 0.035 54.917 54.840 0.069 0.000 0.814 304 L CB 1.442 43.544 42.059 0.071 0.000 1.217 304 L HN 0.599 nan 8.230 nan 0.000 0.420 305 K N 3.324 123.751 120.400 0.044 0.000 2.138 305 K HA 0.626 4.946 4.320 -0.000 0.000 0.263 305 K C 0.621 177.237 176.600 0.026 0.000 0.965 305 K CA -0.054 56.251 56.287 0.029 0.000 0.868 305 K CB 1.463 33.978 32.500 0.025 0.000 1.083 305 K HN 0.859 nan 8.250 nan 0.000 0.443 306 G N 2.199 111.010 108.800 0.018 0.000 2.203 306 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 306 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 306 G C -0.220 174.693 174.900 0.022 0.000 1.012 306 G CA 0.572 45.682 45.100 0.017 0.000 0.749 306 G HN 0.738 nan 8.290 nan 0.000 0.512 307 D N -0.894 119.522 120.400 0.025 0.000 2.424 307 D HA 0.385 5.025 4.640 -0.000 0.000 0.244 307 D C 1.606 177.919 176.300 0.022 0.000 1.134 307 D CA -0.315 53.702 54.000 0.029 0.000 0.881 307 D CB 0.464 41.284 40.800 0.035 0.000 1.191 307 D HN 0.062 nan 8.370 nan 0.000 0.445 308 R N 1.686 122.200 120.500 0.022 0.000 2.317 308 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 308 R C 0.854 177.164 176.300 0.016 0.000 0.914 308 R CA 0.468 56.579 56.100 0.017 0.000 1.060 308 R CB -0.020 30.290 30.300 0.017 0.000 1.015 308 R HN 0.573 nan 8.270 nan 0.000 0.498 309 T N -3.578 110.988 114.554 0.019 0.000 3.215 309 T HA 0.292 4.641 4.350 -0.000 0.000 0.271 309 T C 1.107 175.817 174.700 0.016 0.000 1.012 309 T CA 0.313 62.423 62.100 0.017 0.000 0.899 309 T CB 0.757 69.636 68.868 0.018 0.000 1.089 309 T HN 0.273 nan 8.240 nan 0.000 0.552 310 G N 1.660 110.470 108.800 0.016 0.000 2.179 310 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 310 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 310 G C 0.104 175.015 174.900 0.017 0.000 0.977 310 G CA -0.222 44.887 45.100 0.015 0.000 0.641 310 G HN 0.562 nan 8.290 nan 0.000 0.533 311 K N 0.726 121.138 120.400 0.021 0.000 2.350 311 K HA 0.441 4.760 4.320 -0.000 0.000 0.279 311 K C 1.691 178.306 176.600 0.025 0.000 1.027 311 K CA 0.098 56.400 56.287 0.025 0.000 0.969 311 K CB 0.949 33.468 32.500 0.031 0.000 0.954 311 K HN 0.651 nan 8.250 nan 0.000 0.474 312 I N -1.711 118.873 120.570 0.023 0.000 4.070 312 I HA 0.328 4.498 4.170 -0.000 0.000 0.328 312 I C 0.341 176.476 176.117 0.030 0.000 1.298 312 I CA -0.227 61.083 61.300 0.017 0.000 1.173 312 I CB 0.663 38.661 38.000 -0.003 0.000 1.051 312 I HN 0.298 nan 8.210 nan 0.000 0.409 313 A N 0.614 123.457 122.820 0.037 0.000 2.604 313 A HA 0.640 4.960 4.320 -0.000 0.000 0.295 313 A C -1.881 175.730 177.584 0.045 0.000 1.067 313 A CA -0.588 51.479 52.037 0.049 0.000 0.683 313 A CB 1.346 20.372 19.000 0.042 0.000 1.281 313 A HN 0.124 nan 8.150 nan 0.000 0.407 314 D N 0.909 121.338 120.400 0.048 0.000 2.192 314 D HA 0.630 5.270 4.640 -0.000 0.000 0.246 314 D C -0.727 175.501 176.300 -0.119 0.000 1.042 314 D CA 0.224 54.208 54.000 -0.028 0.000 0.847 314 D CB 1.689 42.433 40.800 -0.092 0.000 1.186 314 D HN 0.431 nan 8.370 nan 0.000 0.461 315 I N 2.257 122.737 120.570 -0.150 0.000 2.436 315 I HA 0.249 4.418 4.170 -0.000 0.000 0.289 315 I C -0.961 175.118 176.117 -0.062 0.000 1.010 315 I CA -0.865 60.418 61.300 -0.028 0.000 1.098 315 I CB 1.163 39.190 38.000 0.044 0.000 1.266 315 I HN 0.155 nan 8.210 nan 0.000 0.434 316 Y N 4.583 125.038 120.300 0.259 0.000 2.328 316 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 316 Y C 0.079 176.006 175.900 0.045 0.000 0.966 316 Y CA -0.575 57.605 58.100 0.134 0.000 1.136 316 Y CB 1.414 39.828 38.460 -0.075 0.000 1.170 316 Y HN 0.465 nan 8.280 nan 0.000 0.470 317 Q N 3.804 123.669 119.800 0.108 0.000 2.348 317 Q HA 0.461 4.801 4.340 -0.000 0.000 0.265 317 Q C -1.760 174.114 176.000 -0.210 0.000 0.998 317 Q CA -1.103 54.576 55.803 -0.206 0.000 0.831 317 Q CB 1.204 29.811 28.738 -0.220 0.000 1.251 317 Q HN 0.732 nan 8.270 nan 0.000 0.456 318 L N 4.881 125.928 121.223 -0.295 0.000 2.264 318 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 318 L C -0.794 175.946 176.870 -0.217 0.000 1.044 318 L CA -0.117 54.596 54.840 -0.212 0.000 0.807 318 L CB 1.087 43.030 42.059 -0.193 0.000 1.192 318 L HN 0.586 nan 8.230 nan 0.000 0.425 319 N N 4.487 123.100 118.700 -0.145 0.000 2.439 319 N HA 0.307 5.047 4.740 -0.000 0.000 0.243 319 N C -0.189 175.269 175.510 -0.087 0.000 1.088 319 N CA 0.310 53.291 53.050 -0.116 0.000 0.940 319 N CB 1.244 39.684 38.487 -0.077 0.000 1.180 319 N HN 0.715 nan 8.380 nan 0.000 0.505 320 A N 3.760 126.526 122.820 -0.090 0.000 2.713 320 A HA 0.136 4.456 4.320 -0.000 0.000 0.296 320 A C 1.455 179.009 177.584 -0.050 0.000 1.255 320 A CA -0.322 51.676 52.037 -0.065 0.000 0.955 320 A CB -0.048 18.911 19.000 -0.068 0.000 1.149 320 A HN 0.747 nan 8.150 nan 0.000 0.538 321 Q N 0.325 120.098 119.800 -0.046 0.000 2.135 321 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 321 Q C 0.203 176.187 176.000 -0.026 0.000 0.981 321 Q CA 1.187 56.970 55.803 -0.033 0.000 0.856 321 Q CB 0.019 28.740 28.738 -0.028 0.000 0.902 321 Q HN 0.717 nan 8.270 nan 0.000 0.425 322 D N -0.974 119.410 120.400 -0.025 0.000 2.316 322 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 322 D C 0.280 176.567 176.300 -0.022 0.000 1.171 322 D CA 0.054 54.041 54.000 -0.020 0.000 0.856 322 D CB 1.452 42.242 40.800 -0.017 0.000 1.090 322 D HN 0.110 nan 8.370 nan 0.000 0.476 323 A N 3.204 126.012 122.820 -0.019 0.000 2.070 323 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 323 A C 2.088 179.662 177.584 -0.017 0.000 1.159 323 A CA 1.708 53.734 52.037 -0.019 0.000 0.656 323 A CB -0.485 18.505 19.000 -0.016 0.000 0.800 323 A HN 0.646 nan 8.150 nan 0.000 0.453 324 S N 0.174 115.865 115.700 -0.014 0.000 2.442 324 S HA 0.253 4.723 4.470 -0.000 0.000 0.236 324 S C 1.257 175.850 174.600 -0.012 0.000 1.007 324 S CA 0.608 58.801 58.200 -0.011 0.000 0.965 324 S CB -0.849 62.346 63.200 -0.008 0.000 0.773 324 S HN 0.954 nan 8.310 nan 0.000 0.504 328 L N 1.106 122.336 121.223 0.010 0.000 2.141 328 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 328 L C 2.463 179.363 176.870 0.050 0.000 1.094 328 L CA 1.988 56.844 54.840 0.027 0.000 0.763 328 L CB -0.860 41.208 42.059 0.015 0.000 0.908 328 L HN 0.530 nan 8.230 nan 0.000 0.437 329 G N -0.162 108.651 108.800 0.021 0.000 2.443 329 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 329 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 329 G C 1.659 176.597 174.900 0.063 0.000 1.131 329 G CA 1.176 46.297 45.100 0.036 0.000 0.775 329 G HN 0.459 nan 8.290 nan 0.000 0.547 330 T N -2.016 112.562 114.554 0.039 0.000 3.118 330 T HA 0.143 4.493 4.350 -0.000 0.000 0.260 330 T C 1.648 176.366 174.700 0.031 0.000 1.139 330 T CA 1.216 63.334 62.100 0.030 0.000 1.085 330 T CB 0.052 68.929 68.868 0.015 0.000 0.934 330 T HN 0.432 nan 8.240 nan 0.000 0.518 331 E N -0.645 119.586 120.200 0.052 0.000 2.511 331 E HA 0.295 4.645 4.350 -0.000 0.000 0.209 331 E C -0.530 176.090 176.600 0.033 0.000 0.986 331 E CA -0.477 55.942 56.400 0.031 0.000 0.974 331 E CB 0.410 30.128 29.700 0.031 0.000 1.030 331 E HN 0.528 nan 8.360 nan 0.000 0.490 332 F N 2.935 122.844 119.950 -0.067 0.000 2.404 332 F HA 0.184 4.711 4.527 -0.000 0.000 0.358 332 F C 0.005 175.748 175.800 -0.094 0.000 1.120 332 F CA -0.788 57.153 58.000 -0.099 0.000 1.144 332 F CB 0.654 39.591 39.000 -0.106 0.000 1.133 332 F HN -0.255 nan 8.300 nan 0.000 0.495 333 Q N 6.764 126.231 119.800 -0.555 0.000 2.288 333 Q HA 0.321 4.661 4.340 -0.000 0.000 0.258 333 Q C -0.389 175.390 176.000 -0.368 0.000 0.957 333 Q CA -0.269 55.320 55.803 -0.357 0.000 0.919 333 Q CB 1.753 30.297 28.738 -0.323 0.000 1.185 333 Q HN 0.720 nan 8.270 nan 0.000 0.408 334 L N 1.908 123.065 121.223 -0.110 0.000 2.418 334 L HA 0.270 4.610 4.340 -0.000 0.000 0.265 334 L C 0.660 177.488 176.870 -0.071 0.000 1.143 334 L CA -0.317 54.508 54.840 -0.026 0.000 0.809 334 L CB 0.449 42.525 42.059 0.027 0.000 1.124 334 L HN 0.396 nan 8.230 nan 0.000 0.456 335 Q N 1.381 121.167 119.800 -0.023 0.000 2.351 335 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 335 Q C -2.417 173.581 176.000 -0.002 0.000 1.077 335 Q CA -2.079 53.715 55.803 -0.014 0.000 0.843 335 Q CB 1.854 30.603 28.738 0.018 0.000 1.367 335 Q HN 0.327 nan 8.270 nan 0.000 0.449 336 P HA -0.094 nan 4.420 nan 0.000 0.264 336 P C -1.161 176.196 177.300 0.095 0.000 1.183 336 P CA 0.777 63.840 63.100 -0.063 0.000 0.763 336 P CB 0.088 31.823 31.700 0.059 0.000 0.807 337 Y N -1.030 119.245 120.300 -0.042 0.000 4.936 337 Y HA -0.229 4.321 4.550 -0.000 0.000 0.266 337 Y C 0.661 176.676 175.900 0.192 0.000 0.909 337 Y CA 0.471 58.643 58.100 0.121 0.000 1.828 337 Y CB -2.505 36.087 38.460 0.220 0.000 1.283 337 Y HN 0.355 nan 8.280 nan 0.000 0.511 338 D N 1.193 121.677 120.400 0.140 0.000 2.449 338 D HA 0.296 4.936 4.640 -0.000 0.000 0.236 338 D C 0.463 176.910 176.300 0.245 0.000 1.149 338 D CA 0.604 54.721 54.000 0.195 0.000 0.878 338 D CB 0.525 41.412 40.800 0.146 0.000 1.198 338 D HN 0.230 nan 8.370 nan 0.000 0.446 339 I N 1.601 122.352 120.570 0.301 0.000 2.377 339 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 339 I C -0.245 176.034 176.117 0.271 0.000 0.987 339 I CA -0.827 60.664 61.300 0.319 0.000 1.185 339 I CB 1.747 39.920 38.000 0.289 0.000 1.341 339 I HN -0.073 nan 8.210 nan 0.000 0.455 340 V N 7.012 127.074 119.914 0.246 0.000 2.370 340 V HA 0.287 4.407 4.120 -0.000 0.000 0.283 340 V C -0.993 175.266 176.094 0.276 0.000 1.023 340 V CA -0.606 61.827 62.300 0.222 0.000 0.857 340 V CB 1.222 33.128 31.823 0.138 0.000 0.985 340 V HN 0.484 nan 8.190 nan 0.000 0.443 341 Y N 4.783 125.196 120.300 0.189 0.000 2.391 341 Y HA 0.717 5.267 4.550 -0.000 0.000 0.341 341 Y C -0.737 175.303 175.900 0.234 0.000 0.965 341 Y CA -0.823 57.389 58.100 0.188 0.000 1.067 341 Y CB 2.058 40.612 38.460 0.157 0.000 1.199 341 Y HN 0.361 nan 8.280 nan 0.000 0.450 342 V N 5.814 125.303 119.914 -0.709 0.000 2.409 342 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 342 V C -0.140 175.525 176.094 -0.714 0.000 1.020 342 V CA -0.712 61.298 62.300 -0.484 0.000 0.848 342 V CB 1.626 33.307 31.823 -0.236 0.000 0.990 342 V HN 0.915 nan 8.190 nan 0.000 0.430 343 T N 1.616 115.998 114.554 -0.286 0.000 2.898 343 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 343 T C 0.275 174.960 174.700 -0.025 0.000 1.049 343 T CA -0.395 61.682 62.100 -0.039 0.000 1.095 343 T CB 0.760 69.769 68.868 0.236 0.000 0.976 343 T HN 0.572 nan 8.240 nan 0.000 0.539 344 T N 2.052 116.632 114.554 0.044 0.000 2.909 344 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 344 T C 0.653 175.387 174.700 0.056 0.000 1.005 344 T CA -0.455 61.670 62.100 0.042 0.000 1.084 344 T CB 0.747 69.653 68.868 0.065 0.000 0.975 344 T HN 0.977 nan 8.240 nan 0.000 0.509 345 A N 4.354 127.200 122.820 0.043 0.000 2.511 345 A HA 0.344 4.664 4.320 -0.000 0.000 0.242 345 A C -1.132 176.492 177.584 0.066 0.000 1.069 345 A CA -1.139 50.925 52.037 0.046 0.000 0.763 345 A CB -0.226 18.794 19.000 0.033 0.000 1.001 345 A HN 0.545 nan 8.150 nan 0.000 0.498 346 P HA -0.203 nan 4.420 nan 0.000 0.216 346 P C 1.426 178.793 177.300 0.112 0.000 1.157 346 P CA 1.186 64.334 63.100 0.080 0.000 0.880 346 P CB 0.024 31.753 31.700 0.048 0.000 0.791 347 L N -1.487 119.786 121.223 0.083 0.000 2.141 347 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 347 L C 2.331 179.311 176.870 0.184 0.000 1.094 347 L CA 1.080 55.991 54.840 0.119 0.000 0.763 347 L CB -0.701 41.389 42.059 0.052 0.000 0.908 347 L HN -0.116 nan 8.230 nan 0.000 0.437 348 V N -0.308 119.679 119.914 0.122 0.000 2.358 348 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 348 V C 2.571 178.732 176.094 0.111 0.000 1.047 348 V CA 1.630 63.991 62.300 0.103 0.000 1.035 348 V CB -0.556 31.306 31.823 0.066 0.000 0.658 348 V HN 0.425 nan 8.190 nan 0.000 0.452 349 R N -0.892 119.682 120.500 0.123 0.000 2.081 349 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 349 R C 2.247 178.631 176.300 0.140 0.000 1.131 349 R CA 1.865 58.033 56.100 0.114 0.000 0.960 349 R CB -0.481 29.889 30.300 0.117 0.000 0.856 349 R HN 0.741 nan 8.270 nan 0.000 0.436 350 W N 2.488 123.796 121.300 0.014 0.000 2.335 350 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 350 W C 1.379 177.903 176.519 0.008 0.000 1.213 350 W CA 1.744 59.096 57.345 0.010 0.000 1.274 350 W CB -0.472 28.994 29.460 0.009 0.000 1.148 350 W HN 0.074 nan 8.180 nan 0.000 0.498 351 N N 0.601 119.364 118.700 0.104 0.000 2.381 351 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 351 N C 1.908 177.367 175.510 -0.084 0.000 1.025 351 N CA 1.282 54.313 53.050 -0.031 0.000 0.888 351 N CB -0.376 38.170 38.487 0.098 0.000 0.965 351 N HN 0.131 nan 8.380 nan 0.000 0.438 352 R N -0.748 119.725 120.500 -0.044 0.000 2.148 352 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 352 R C 1.740 177.981 176.300 -0.098 0.000 1.103 352 R CA 0.751 56.822 56.100 -0.048 0.000 0.983 352 R CB -0.019 30.276 30.300 -0.009 0.000 0.874 352 R HN 0.113 nan 8.270 nan 0.000 0.451 353 V N 0.960 120.773 119.914 -0.168 0.000 2.273 353 V HA -0.200 3.920 4.120 -0.000 0.000 0.242 353 V C 2.197 178.127 176.094 -0.273 0.000 1.035 353 V CA 1.310 63.478 62.300 -0.220 0.000 1.013 353 V CB -0.283 31.370 31.823 -0.283 0.000 0.652 353 V HN 0.195 nan 8.190 nan 0.000 0.452 354 I N 1.598 121.915 120.570 -0.422 0.000 2.194 354 I HA -0.224 3.946 4.170 -0.000 0.000 0.246 354 I C 2.699 178.701 176.117 -0.191 0.000 1.093 354 I CA 2.327 63.403 61.300 -0.374 0.000 1.355 354 I CB -1.558 36.160 38.000 -0.469 0.000 1.046 354 I HN 0.544 nan 8.210 nan 0.000 0.413 355 S N 0.341 115.956 115.700 -0.143 0.000 2.474 355 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 355 S C 1.585 176.142 174.600 -0.071 0.000 0.997 355 S CA 0.646 58.797 58.200 -0.082 0.000 0.949 355 S CB -0.273 62.894 63.200 -0.055 0.000 0.766 355 S HN 0.460 nan 8.310 nan 0.000 0.517 356 Q N 0.387 120.135 119.800 -0.086 0.000 2.403 356 Q HA 0.360 4.700 4.340 -0.000 0.000 0.203 356 Q C 1.699 177.660 176.000 -0.066 0.000 0.932 356 Q CA 0.339 56.102 55.803 -0.066 0.000 0.945 356 Q CB -0.099 28.600 28.738 -0.065 0.000 1.045 356 Q HN 0.584 nan 8.270 nan 0.000 0.511 357 L N -0.512 120.661 121.223 -0.083 0.000 2.500 357 L HA 0.024 4.363 4.340 -0.000 0.000 0.219 357 L C 2.158 178.996 176.870 -0.054 0.000 1.057 357 L CA 0.284 55.080 54.840 -0.073 0.000 0.854 357 L CB -0.220 41.778 42.059 -0.101 0.000 1.078 357 L HN -0.008 nan 8.230 nan 0.000 0.480 358 V N -2.175 117.705 119.914 -0.056 0.000 2.407 358 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 358 V C -0.382 175.694 176.094 -0.030 0.000 1.055 358 V CA 1.041 63.317 62.300 -0.041 0.000 1.049 358 V CB -2.254 29.544 31.823 -0.041 0.000 0.662 358 V HN 0.263 nan 8.190 nan 0.000 0.455 359 P HA -0.056 nan 4.420 nan 0.000 0.218 359 P C 1.854 179.149 177.300 -0.008 0.000 1.149 359 P CA 1.935 65.025 63.100 -0.016 0.000 0.817 359 P CB -0.300 31.391 31.700 -0.015 0.000 0.785 360 T N -0.418 114.129 114.554 -0.012 0.000 2.737 360 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 360 T C 1.783 176.487 174.700 0.006 0.000 1.038 360 T CA 1.001 63.098 62.100 -0.004 0.000 1.144 360 T CB -0.869 67.992 68.868 -0.012 0.000 0.866 360 T HN 0.055 nan 8.240 nan 0.000 0.434 361 I N 1.358 121.928 120.570 0.000 0.000 2.163 361 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 361 I C 2.816 178.955 176.117 0.036 0.000 1.085 361 I CA 1.446 62.754 61.300 0.014 0.000 1.347 361 I CB -0.407 37.591 38.000 -0.003 0.000 1.044 361 I HN 0.285 nan 8.210 nan 0.000 0.408 362 S N 0.762 116.466 115.700 0.008 0.000 2.382 362 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 362 S C 2.126 176.765 174.600 0.065 0.000 1.027 362 S CA 1.512 59.716 58.200 0.007 0.000 0.991 362 S CB -0.691 62.493 63.200 -0.027 0.000 0.823 362 S HN 0.522 nan 8.310 nan 0.000 0.469 363 G N 0.783 109.609 108.800 0.045 0.000 2.402 363 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 363 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 363 G C 1.490 176.423 174.900 0.055 0.000 1.162 363 G CA 0.957 46.085 45.100 0.046 0.000 0.777 363 G HN 0.476 nan 8.290 nan 0.000 0.539 364 V N 0.582 120.527 119.914 0.053 0.000 2.343 364 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 364 V C 2.472 178.599 176.094 0.056 0.000 1.051 364 V CA 2.027 64.353 62.300 0.042 0.000 1.036 364 V CB -0.629 31.214 31.823 0.033 0.000 0.654 364 V HN 0.552 nan 8.190 nan 0.000 0.451 365 H N 0.286 119.351 119.070 -0.010 0.000 2.290 365 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 365 H C 0.950 176.270 175.328 -0.013 0.000 1.087 365 H CA 1.777 57.818 56.048 -0.012 0.000 1.291 365 H CB -0.073 29.685 29.762 -0.007 0.000 1.369 365 H HN 0.394 nan 8.280 nan 0.000 0.492 369 E N 1.545 121.604 120.200 -0.235 0.000 2.110 369 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 369 E C 1.811 178.225 176.600 -0.310 0.000 0.988 369 E CA 1.732 57.925 56.400 -0.346 0.000 0.804 369 E CB -0.155 29.375 29.700 -0.283 0.000 0.745 369 E HN 0.434 nan 8.360 nan 0.000 0.458 370 T N 0.958 115.481 114.554 -0.053 0.000 2.701 370 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 370 T C 2.181 176.913 174.700 0.055 0.000 1.040 370 T CA 0.936 63.100 62.100 0.106 0.000 1.147 370 T CB -0.282 68.640 68.868 0.089 0.000 0.865 370 T HN -0.030 nan 8.240 nan 0.000 0.426 371 V N 1.607 121.516 119.914 -0.009 0.000 2.392 371 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 371 V C 2.636 178.710 176.094 -0.033 0.000 1.059 371 V CA 1.878 64.170 62.300 -0.013 0.000 1.051 371 V CB -0.621 31.185 31.823 -0.027 0.000 0.658 371 V HN 0.358 nan 8.190 nan 0.000 0.455 372 R N -1.134 119.301 120.500 -0.108 0.000 2.081 372 R HA -0.191 4.148 4.340 -0.000 0.000 0.235 372 R C 2.336 178.579 176.300 -0.095 0.000 1.131 372 R CA 1.889 57.900 56.100 -0.149 0.000 0.960 372 R CB -0.382 29.759 30.300 -0.265 0.000 0.856 372 R HN 0.504 nan 8.270 nan 0.000 0.436 373 Y N 0.667 120.955 120.300 -0.020 0.000 2.207 373 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 373 Y C 2.153 178.046 175.900 -0.011 0.000 1.156 373 Y CA 0.827 58.919 58.100 -0.014 0.000 1.182 373 Y CB -0.181 38.272 38.460 -0.012 0.000 0.979 373 Y HN 0.096 nan 8.280 nan 0.000 0.521 374 I N -0.090 120.563 120.570 0.138 0.000 2.202 374 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 374 I C 1.830 177.976 176.117 0.049 0.000 1.091 374 I CA 1.372 62.719 61.300 0.077 0.000 1.368 374 I CB -1.002 37.029 38.000 0.050 0.000 1.058 374 I HN 0.133 nan 8.210 nan 0.000 0.410 375 K N 1.058 121.476 120.400 0.030 0.000 2.504 375 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 375 K C 0.540 177.153 176.600 0.022 0.000 1.036 375 K CA -0.051 56.246 56.287 0.016 0.000 0.984 375 K CB -0.039 32.460 32.500 -0.002 0.000 0.788 375 K HN 0.385 nan 8.250 nan 0.000 0.488 376 R N 0.000 120.528 120.500 0.046 0.000 2.786 376 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 376 R CA 0.000 56.135 56.100 0.059 0.000 0.921 376 R CB 0.000 30.329 30.300 0.048 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535