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_C 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 68.867 68.868 -0.001 0.000 0.612 23 I N 1.385 121.954 120.570 -0.002 0.000 2.899 23 I HA 0.306 4.476 4.170 0.000 0.000 0.257 23 I C 0.393 176.509 176.117 -0.002 0.000 1.115 23 I CA 0.244 61.543 61.300 -0.002 0.000 1.451 23 I CB 0.226 38.225 38.000 -0.002 0.000 1.251 23 I HN 0.492 nan 8.210 nan 0.000 0.456 24 I N 2.773 123.341 120.570 -0.003 0.000 2.371 24 I HA 0.212 4.382 4.170 0.000 0.000 0.290 24 I C -2.166 173.950 176.117 -0.003 0.000 1.028 24 I CA -1.689 59.609 61.300 -0.004 0.000 1.345 24 I CB 0.124 38.121 38.000 -0.005 0.000 1.407 24 I HN -0.087 nan 8.210 nan 0.000 0.501 25 P HA 0.417 nan 4.420 nan 0.000 0.274 25 P C 0.319 177.618 177.300 -0.002 0.000 1.237 25 P CA 0.146 63.245 63.100 -0.002 0.000 0.793 25 P CB 0.736 32.435 31.700 -0.002 0.000 0.977 26 G N 0.547 109.346 108.800 -0.001 0.000 2.693 26 G HA2 -0.156 3.805 3.960 0.000 0.000 0.226 26 G HA3 -0.156 3.805 3.960 0.000 0.000 0.226 26 G C -1.120 173.779 174.900 -0.002 0.000 1.354 26 G CA -0.639 44.460 45.100 -0.001 0.000 0.873 26 G HN 0.624 nan 8.290 nan 0.000 0.562 27 Q N -0.741 119.058 119.800 -0.002 0.000 2.351 27 Q HA 0.664 5.004 4.340 0.000 0.000 0.273 27 Q C 0.412 176.411 176.000 -0.003 0.000 1.077 27 Q CA -0.364 55.438 55.803 -0.002 0.000 0.843 27 Q CB 2.099 30.836 28.738 -0.001 0.000 1.367 27 Q HN 1.213 nan 8.270 nan 0.000 0.449 28 G N 0.169 108.967 108.800 -0.003 0.000 2.949 28 G HA2 0.781 4.741 3.960 0.000 0.000 0.285 28 G HA3 0.781 4.741 3.960 0.000 0.000 0.285 28 G C -1.860 173.037 174.900 -0.004 0.000 1.395 28 G CA -0.564 44.534 45.100 -0.004 0.000 0.901 28 G HN 0.459 nan 8.290 nan 0.000 0.519 29 L N 1.384 122.605 121.223 -0.004 0.000 2.753 29 L HA 0.351 4.691 4.340 0.000 0.000 0.259 29 L C -1.582 175.285 176.870 -0.004 0.000 0.958 29 L CA -0.865 53.973 54.840 -0.004 0.000 0.955 29 L CB 1.720 43.777 42.059 -0.004 0.000 1.317 29 L HN 0.814 nan 8.230 nan 0.000 0.436 30 N N 1.007 119.704 118.700 -0.004 0.000 2.312 30 N HA 0.411 5.151 4.740 0.000 0.000 0.296 30 N C 0.041 175.549 175.510 -0.004 0.000 1.193 30 N CA -0.202 52.846 53.050 -0.005 0.000 0.773 30 N CB 1.994 40.478 38.487 -0.005 0.000 1.435 30 N HN 0.276 nan 8.380 nan 0.000 0.484 31 S N 0.059 115.757 115.700 -0.004 0.000 2.577 31 S HA 0.209 4.679 4.470 0.000 0.000 0.219 31 S C 0.279 174.877 174.600 -0.003 0.000 0.962 31 S CA -0.450 57.748 58.200 -0.003 0.000 0.921 31 S CB -0.397 62.801 63.200 -0.002 0.000 0.789 31 S HN 0.415 nan 8.310 nan 0.000 0.497 32 L N 2.767 123.987 121.223 -0.004 0.000 2.499 32 L HA 0.339 4.679 4.340 0.000 0.000 0.273 32 L C 1.424 178.292 176.870 -0.003 0.000 1.195 32 L CA 0.929 55.767 54.840 -0.004 0.000 0.882 32 L CB -0.651 41.405 42.059 -0.005 0.000 1.133 32 L HN 0.429 nan 8.230 nan 0.000 0.483 33 R N 0.006 120.504 120.500 -0.003 0.000 3.785 33 R HA -0.198 4.142 4.340 0.000 0.000 0.476 33 R C 0.023 176.322 176.300 -0.002 0.000 0.905 33 R CA 1.246 57.344 56.100 -0.003 0.000 1.412 33 R CB -1.050 29.249 30.300 -0.003 0.000 2.077 33 R HN 0.579 nan 8.270 nan 0.000 0.504 34 K N 1.290 121.689 120.400 -0.002 0.000 2.098 34 K HA 0.185 4.505 4.320 0.000 0.000 0.257 34 K C 0.151 176.750 176.600 -0.002 0.000 0.999 34 K CA -0.671 55.615 56.287 -0.002 0.000 0.924 34 K CB 0.514 33.013 32.500 -0.002 0.000 1.028 34 K HN -0.069 nan 8.250 nan 0.000 0.466 35 N N 1.484 120.183 118.700 -0.002 0.000 2.421 35 N HA 0.022 4.762 4.740 0.000 0.000 0.260 35 N C -1.158 174.352 175.510 -0.001 0.000 1.173 35 N CA -0.140 52.909 53.050 -0.001 0.000 0.960 35 N CB 0.236 38.722 38.487 -0.002 0.000 1.273 35 N HN 0.221 nan 8.380 nan 0.000 0.497 36 V N 4.375 124.289 119.914 0.000 0.000 2.405 36 V HA 0.111 4.231 4.120 0.000 0.000 0.264 36 V C 0.329 176.424 176.094 0.003 0.000 1.048 36 V CA -0.736 61.565 62.300 0.002 0.000 0.966 36 V CB 0.729 32.553 31.823 0.002 0.000 1.015 36 V HN 0.301 nan 8.190 nan 0.000 0.477 37 V N 4.485 124.400 119.914 0.003 0.000 2.470 37 V HA 0.178 4.298 4.120 0.000 0.000 0.276 37 V C 0.419 176.517 176.094 0.006 0.000 1.040 37 V CA -0.310 61.991 62.300 0.002 0.000 1.008 37 V CB 1.237 33.060 31.823 0.000 0.000 0.990 37 V HN 0.933 nan 8.190 nan 0.000 0.477 38 E N 4.964 125.168 120.200 0.006 0.000 2.259 38 E HA 0.483 4.833 4.350 0.000 0.000 0.281 38 E C -0.893 175.712 176.600 0.008 0.000 1.037 38 E CA -0.020 56.386 56.400 0.009 0.000 0.854 38 E CB 0.687 30.391 29.700 0.007 0.000 1.051 38 E HN 0.567 nan 8.360 nan 0.000 0.409 39 L N 6.041 127.272 121.223 0.013 0.000 2.322 39 L HA 0.430 4.770 4.340 0.000 0.000 0.269 39 L C -1.551 175.328 176.870 0.014 0.000 1.012 39 L CA -2.324 52.522 54.840 0.009 0.000 0.815 39 L CB 1.418 43.480 42.059 0.007 0.000 1.295 39 L HN 0.507 nan 8.230 nan 0.000 0.438 40 P HA -0.198 nan 4.420 nan 0.000 0.216 40 P C 0.210 177.525 177.300 0.025 0.000 1.154 40 P CA 1.359 64.466 63.100 0.012 0.000 0.865 40 P CB 0.036 31.738 31.700 0.004 0.000 0.789 41 D N -2.297 118.121 120.400 0.031 0.000 2.615 41 D HA 0.104 4.744 4.640 0.000 0.000 0.236 41 D C 0.768 177.145 176.300 0.127 0.000 1.233 41 D CA -0.159 53.883 54.000 0.069 0.000 0.829 41 D CB -0.615 40.216 40.800 0.051 0.000 1.024 41 D HN -0.073 nan 8.370 nan 0.000 0.490 42 S N 0.247 116.001 115.700 0.091 0.000 2.419 42 S HA -0.159 4.312 4.470 0.000 0.000 0.235 42 S C 1.286 175.953 174.600 0.111 0.000 1.019 42 S CA 0.896 59.161 58.200 0.108 0.000 0.982 42 S CB -0.106 63.126 63.200 0.054 0.000 0.789 42 S HN 0.306 nan 8.310 nan 0.000 0.490 43 D N 0.717 121.166 120.400 0.081 0.000 2.363 43 D HA 0.009 4.649 4.640 0.000 0.000 0.226 43 D C 0.311 176.621 176.300 0.018 0.000 1.020 43 D CA -0.244 53.773 54.000 0.030 0.000 0.892 43 D CB -0.183 40.631 40.800 0.024 0.000 0.900 43 D HN 0.595 nan 8.370 nan 0.000 0.531 44 Y N 0.116 120.407 120.300 -0.016 0.000 2.702 44 Y HA 0.177 4.727 4.550 0.000 0.000 0.336 44 Y C 0.052 175.940 175.900 -0.020 0.000 1.235 44 Y CA -0.615 57.475 58.100 -0.017 0.000 1.492 44 Y CB 0.467 38.917 38.460 -0.017 0.000 1.308 44 Y HN -0.274 nan 8.280 nan 0.000 0.589 45 D N 5.737 126.094 120.400 -0.073 0.000 2.479 45 D HA 0.055 4.695 4.640 0.000 0.000 0.247 45 D C 0.607 176.873 176.300 -0.058 0.000 1.119 45 D CA -0.447 53.463 54.000 -0.150 0.000 0.922 45 D CB 0.779 41.544 40.800 -0.058 0.000 1.014 45 D HN 0.784 nan 8.370 nan 0.000 0.510 46 L N 3.741 124.874 121.223 -0.150 0.000 2.034 46 L HA -0.231 4.109 4.340 0.000 0.000 0.217 46 L C 1.359 178.243 176.870 0.022 0.000 1.077 46 L CA 2.033 56.910 54.840 0.063 0.000 0.769 46 L CB -0.327 41.744 42.059 0.020 0.000 0.890 46 L HN 0.316 nan 8.230 nan 0.000 0.435 47 D N -0.409 119.971 120.400 -0.033 0.000 2.190 47 D HA -0.188 4.452 4.640 0.000 0.000 0.200 47 D C 1.898 178.188 176.300 -0.016 0.000 0.992 47 D CA 1.216 55.196 54.000 -0.032 0.000 0.854 47 D CB -0.105 40.667 40.800 -0.045 0.000 0.936 47 D HN 0.438 nan 8.370 nan 0.000 0.462 48 K N -0.042 120.356 120.400 -0.004 0.000 2.426 48 K HA 0.133 4.453 4.320 0.000 0.000 0.193 48 K C 1.505 178.115 176.600 0.017 0.000 1.028 48 K CA 0.053 56.342 56.287 0.002 0.000 1.047 48 K CB 0.623 33.125 32.500 0.004 0.000 0.821 48 K HN 0.262 nan 8.250 nan 0.000 0.513 49 L N 1.188 122.432 121.223 0.036 0.000 2.728 49 L HA 0.135 4.475 4.340 0.000 0.000 0.238 49 L C 0.389 177.277 176.870 0.030 0.000 1.143 49 L CA -0.318 54.548 54.840 0.043 0.000 0.937 49 L CB 0.554 42.660 42.059 0.078 0.000 1.225 49 L HN -0.185 nan 8.230 nan 0.000 0.507 50 V N -4.136 115.786 119.914 0.013 0.000 2.914 50 V HA 0.610 4.730 4.120 0.000 0.000 0.314 50 V C -0.796 175.283 176.094 -0.024 0.000 1.084 50 V CA -0.790 61.512 62.300 0.004 0.000 0.963 50 V CB 2.255 34.076 31.823 -0.004 0.000 1.025 50 V HN 0.023 nan 8.190 nan 0.000 0.432 51 N N 1.392 120.075 118.700 -0.028 0.000 2.362 51 N HA 0.657 5.397 4.740 0.000 0.000 0.298 51 N C -1.046 174.364 175.510 -0.166 0.000 1.048 51 N CA -0.300 52.673 53.050 -0.128 0.000 0.858 51 N CB 2.182 40.598 38.487 -0.117 0.000 1.218 51 N HN 0.678 nan 8.380 nan 0.000 0.488 52 V N 2.971 122.736 119.914 -0.247 0.000 2.398 52 V HA 0.379 4.499 4.120 0.000 0.000 0.286 52 V C -0.880 175.015 176.094 -0.331 0.000 1.026 52 V CA -0.591 61.614 62.300 -0.158 0.000 0.868 52 V CB 0.257 32.060 31.823 -0.033 0.000 0.982 52 V HN 0.490 nan 8.190 nan 0.000 0.443 53 Y N 6.276 126.526 120.300 -0.084 0.000 2.352 53 Y HA 0.521 5.071 4.550 0.000 0.000 0.339 53 Y C -1.852 174.080 175.900 0.052 0.000 0.992 53 Y CA -2.422 55.673 58.100 -0.009 0.000 1.100 53 Y CB 1.898 40.364 38.460 0.010 0.000 1.192 53 Y HN 0.464 nan 8.280 nan 0.000 0.458 57 P HA 0.047 nan 4.420 nan 0.000 0.215 57 P C 1.839 179.167 177.300 0.047 0.000 1.153 57 P CA 1.802 64.928 63.100 0.043 0.000 0.853 57 P CB -0.498 31.220 31.700 0.030 0.000 0.788 58 G N 0.026 108.857 108.800 0.051 0.000 2.440 58 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 58 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 58 G C 1.502 176.440 174.900 0.063 0.000 1.154 58 G CA 0.728 45.859 45.100 0.052 0.000 0.767 58 G HN 0.261 nan 8.290 nan 0.000 0.552 59 L N -0.061 121.216 121.223 0.089 0.000 2.056 59 L HA 0.081 4.421 4.340 0.000 0.000 0.207 59 L C 2.586 179.505 176.870 0.082 0.000 1.078 59 L CA 1.237 56.143 54.840 0.110 0.000 0.749 59 L CB -0.298 41.869 42.059 0.179 0.000 0.901 59 L HN 0.133 nan 8.230 nan 0.000 0.433 60 I N 0.272 120.894 120.570 0.086 0.000 2.163 60 I HA -0.313 3.857 4.170 0.000 0.000 0.243 60 I C 2.063 178.186 176.117 0.009 0.000 1.085 60 I CA 1.527 62.863 61.300 0.060 0.000 1.347 60 I CB -0.674 37.368 38.000 0.070 0.000 1.044 60 I HN 0.339 nan 8.210 nan 0.000 0.408 61 D N -0.435 119.975 120.400 0.017 0.000 2.144 61 D HA -0.231 4.409 4.640 0.000 0.000 0.199 61 D C 2.070 178.366 176.300 -0.007 0.000 0.984 61 D CA 0.940 54.942 54.000 0.003 0.000 0.834 61 D CB -0.235 40.572 40.800 0.012 0.000 0.955 61 D HN 0.499 nan 8.370 nan 0.000 0.465 62 Q N 0.073 119.874 119.800 0.002 0.000 2.172 62 Q HA -0.048 4.293 4.340 0.000 0.000 0.200 62 Q C 1.962 177.940 176.000 -0.037 0.000 0.964 62 Q CA 0.657 56.456 55.803 -0.005 0.000 0.855 62 Q CB 0.124 28.871 28.738 0.016 0.000 0.918 62 Q HN 0.285 nan 8.270 nan 0.000 0.444 63 L N 0.221 121.404 121.223 -0.067 0.000 2.529 63 L HA 0.179 4.519 4.340 0.000 0.000 0.223 63 L C 1.094 177.876 176.870 -0.147 0.000 1.113 63 L CA -0.203 54.555 54.840 -0.137 0.000 0.861 63 L CB -0.043 41.869 42.059 -0.246 0.000 1.012 63 L HN 0.066 nan 8.230 nan 0.000 0.461 64 R N 2.102 122.541 120.500 -0.102 0.000 2.504 64 R HA 0.038 4.378 4.340 0.000 0.000 0.291 64 R C -2.044 174.209 176.300 -0.077 0.000 0.974 64 R CA -1.213 54.834 56.100 -0.089 0.000 1.077 64 R CB 0.260 30.529 30.300 -0.051 0.000 0.926 64 R HN -0.087 nan 8.270 nan 0.000 0.407 65 P HA -0.004 nan 4.420 nan 0.000 0.268 65 P C -0.869 176.411 177.300 -0.034 0.000 1.205 65 P CA -0.124 62.940 63.100 -0.060 0.000 0.771 65 P CB 0.585 32.249 31.700 -0.059 0.000 0.858 66 E N 3.437 123.620 120.200 -0.027 0.000 2.452 66 E HA 0.088 4.438 4.350 0.000 0.000 0.261 66 E C -1.936 174.659 176.600 -0.009 0.000 0.987 66 E CA -1.123 55.267 56.400 -0.018 0.000 0.926 66 E CB -0.777 28.913 29.700 -0.018 0.000 0.934 66 E HN 0.307 nan 8.360 nan 0.000 0.452 67 P HA -0.020 nan 4.420 nan 0.000 0.264 67 P C -1.106 176.185 177.300 -0.015 0.000 1.183 67 P CA -0.023 63.074 63.100 -0.005 0.000 0.763 67 P CB 0.516 32.210 31.700 -0.010 0.000 0.807 68 V N 5.070 124.972 119.914 -0.020 0.000 2.383 68 V HA 0.317 4.437 4.120 0.000 0.000 0.275 68 V C 0.615 176.660 176.094 -0.081 0.000 1.036 68 V CA -0.378 61.886 62.300 -0.060 0.000 0.889 68 V CB 0.466 32.227 31.823 -0.104 0.000 0.985 68 V HN 0.425 nan 8.190 nan 0.000 0.459 69 I N 2.413 122.939 120.570 -0.074 0.000 2.750 69 I HA 0.940 5.110 4.170 0.000 0.000 0.308 69 I C 0.395 176.463 176.117 -0.081 0.000 1.016 69 I CA -0.894 60.364 61.300 -0.069 0.000 1.098 69 I CB 1.855 39.827 38.000 -0.048 0.000 1.279 69 I HN 0.558 nan 8.210 nan 0.000 0.454 70 A N 4.792 127.567 122.820 -0.075 0.000 2.488 70 A HA 0.515 4.836 4.320 0.000 0.000 0.249 70 A C -0.005 177.541 177.584 -0.063 0.000 1.083 70 A CA -0.186 51.806 52.037 -0.075 0.000 0.768 70 A CB 0.050 19.012 19.000 -0.064 0.000 1.017 70 A HN 0.840 nan 8.150 nan 0.000 0.496 71 R N 1.545 122.004 120.500 -0.068 0.000 2.686 71 R HA 0.504 4.844 4.340 0.000 0.000 0.283 71 R C -0.183 176.082 176.300 -0.060 0.000 0.978 71 R CA -0.438 55.627 56.100 -0.059 0.000 0.897 71 R CB 2.165 32.428 30.300 -0.061 0.000 1.192 71 R HN 0.869 nan 8.270 nan 0.000 0.457 72 S N 0.764 116.434 115.700 -0.050 0.000 2.655 72 S HA 0.259 4.729 4.470 0.000 0.000 0.265 72 S C 0.090 174.657 174.600 -0.055 0.000 1.240 72 S CA -0.733 57.437 58.200 -0.051 0.000 0.986 72 S CB 0.908 64.084 63.200 -0.040 0.000 0.985 72 S HN 0.615 nan 8.310 nan 0.000 0.562 73 N N 1.236 119.902 118.700 -0.057 0.000 2.804 73 N HA 0.353 5.093 4.740 0.000 0.000 0.251 73 N C -2.211 173.273 175.510 -0.044 0.000 1.250 73 N CA -2.250 50.763 53.050 -0.062 0.000 0.820 73 N CB 1.189 39.621 38.487 -0.091 0.000 1.156 73 N HN 0.284 nan 8.380 nan 0.000 0.512 74 P HA -0.104 nan 4.420 nan 0.000 0.220 74 P C 0.800 178.093 177.300 -0.012 0.000 1.148 74 P CA 1.144 64.232 63.100 -0.020 0.000 0.803 74 P CB 0.709 32.400 31.700 -0.015 0.000 0.782 75 Q N -0.186 119.607 119.800 -0.012 0.000 2.050 75 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 75 Q C 2.207 178.210 176.000 0.005 0.000 0.980 75 Q CA 1.101 56.905 55.803 0.002 0.000 0.840 75 Q CB -1.531 27.210 28.738 0.005 0.000 0.898 75 Q HN 0.172 nan 8.270 nan 0.000 0.424 76 L N 0.826 122.039 121.223 -0.016 0.000 2.046 76 L HA -0.172 4.168 4.340 0.000 0.000 0.208 76 L C 1.174 178.036 176.870 -0.012 0.000 1.077 76 L CA 1.938 56.767 54.840 -0.019 0.000 0.747 76 L CB -0.631 41.392 42.059 -0.060 0.000 0.896 76 L HN 0.131 nan 8.230 nan 0.000 0.432 77 D N -0.452 119.937 120.400 -0.018 0.000 2.178 77 D HA -0.155 4.485 4.640 0.000 0.000 0.201 77 D C 1.867 178.169 176.300 0.004 0.000 0.980 77 D CA 0.954 54.945 54.000 -0.014 0.000 0.842 77 D CB -0.204 40.585 40.800 -0.018 0.000 0.948 77 D HN 0.404 nan 8.370 nan 0.000 0.472 78 N N 0.242 118.949 118.700 0.012 0.000 2.142 78 N HA -0.085 4.655 4.740 0.000 0.000 0.186 78 N C 1.775 177.312 175.510 0.044 0.000 1.023 78 N CA 0.243 53.308 53.050 0.025 0.000 0.852 78 N CB -0.330 38.171 38.487 0.022 0.000 0.998 78 N HN 0.110 nan 8.380 nan 0.000 0.424 79 L N 1.125 122.379 121.223 0.053 0.000 2.083 79 L HA -0.024 4.316 4.340 0.000 0.000 0.209 79 L C 2.108 179.043 176.870 0.108 0.000 1.083 79 L CA 1.084 55.977 54.840 0.088 0.000 0.752 79 L CB -0.717 41.399 42.059 0.096 0.000 0.899 79 L HN 0.164 nan 8.230 nan 0.000 0.433 80 L N -1.289 119.970 121.223 0.060 0.000 2.156 80 L HA -0.190 4.150 4.340 0.000 0.000 0.208 80 L C 2.476 179.396 176.870 0.083 0.000 1.095 80 L CA 0.945 55.814 54.840 0.048 0.000 0.770 80 L CB -0.472 41.573 42.059 -0.024 0.000 0.914 80 L HN 0.225 nan 8.230 nan 0.000 0.439 81 K N 0.184 120.620 120.400 0.060 0.000 2.211 81 K HA -0.104 4.216 4.320 0.000 0.000 0.203 81 K C 1.639 178.283 176.600 0.073 0.000 1.050 81 K CA 1.476 57.795 56.287 0.053 0.000 0.945 81 K CB 0.146 32.666 32.500 0.033 0.000 0.732 81 K HN 0.337 nan 8.250 nan 0.000 0.451 82 S N -0.906 114.846 115.700 0.088 0.000 2.602 82 S HA 0.064 4.534 4.470 0.000 0.000 0.240 82 S C -0.060 174.595 174.600 0.093 0.000 0.992 82 S CA -0.835 57.410 58.200 0.075 0.000 0.971 82 S CB -0.338 62.894 63.200 0.053 0.000 0.855 82 S HN 0.228 nan 8.310 nan 0.000 0.481 83 Y N 2.758 123.070 120.300 0.021 0.000 2.712 83 Y HA 0.277 4.827 4.550 0.000 0.000 0.333 83 Y C 0.375 176.302 175.900 0.045 0.000 1.225 83 Y CA 0.603 58.718 58.100 0.024 0.000 1.499 83 Y CB 0.312 38.772 38.460 -0.000 0.000 1.288 83 Y HN 0.365 nan 8.280 nan 0.000 0.575 84 E N 4.228 124.055 120.200 -0.622 0.000 2.356 84 E HA 0.160 4.510 4.350 0.000 0.000 0.275 84 E C -2.048 174.245 176.600 -0.512 0.000 0.904 84 E CA -1.045 55.150 56.400 -0.342 0.000 0.757 84 E CB 1.887 31.488 29.700 -0.165 0.000 1.232 84 E HN 0.591 nan 8.360 nan 0.000 0.442 85 Y N 2.406 122.562 120.300 -0.240 0.000 2.334 85 Y HA 0.439 4.989 4.550 0.000 0.000 0.328 85 Y C -0.682 175.206 175.900 -0.021 0.000 1.130 85 Y CA -0.488 57.558 58.100 -0.090 0.000 1.163 85 Y CB 0.839 39.379 38.460 0.133 0.000 1.207 85 Y HN 0.353 nan 8.280 nan 0.000 0.471 86 R N 6.845 126.923 120.500 -0.703 0.000 2.562 86 R HA 0.448 4.789 4.340 0.000 0.000 0.298 86 R C -0.942 174.933 176.300 -0.708 0.000 0.961 86 R CA -1.017 54.791 56.100 -0.487 0.000 0.881 86 R CB 1.881 32.011 30.300 -0.282 0.000 1.159 86 R HN 0.735 nan 8.270 nan 0.000 0.450 87 I N 1.335 121.750 120.570 -0.257 0.000 2.752 87 I HA 0.111 4.281 4.170 0.000 0.000 0.287 87 I C 1.089 177.141 176.117 -0.108 0.000 1.188 87 I CA 0.594 61.856 61.300 -0.064 0.000 1.427 87 I CB 0.637 38.664 38.000 0.045 0.000 1.365 87 I HN 0.691 nan 8.210 nan 0.000 0.585 88 G N 4.032 112.814 108.800 -0.031 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 -0.989 173.902 174.900 -0.015 0.000 1.320 88 G CA -0.700 44.372 45.100 -0.047 0.000 0.933 88 G HN 0.347 nan 8.290 nan 0.000 0.476 89 V N 0.929 120.827 119.914 -0.026 0.000 2.584 89 V HA 0.351 4.471 4.120 0.000 0.000 0.303 89 V C 1.666 177.733 176.094 -0.044 0.000 1.035 89 V CA 2.308 64.596 62.300 -0.020 0.000 1.172 89 V CB 0.351 32.165 31.823 -0.015 0.000 0.896 89 V HN 2.041 nan 8.190 nan 0.000 0.486 90 G N 3.850 112.604 108.800 -0.077 0.000 2.259 90 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 90 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 90 G C -0.009 174.754 174.900 -0.229 0.000 1.001 90 G CA -0.034 44.956 45.100 -0.184 0.000 0.627 90 G HN 0.657 nan 8.290 nan 0.000 0.501 91 D N 0.502 120.834 120.400 -0.112 0.000 2.419 91 D HA 0.421 5.061 4.640 0.000 0.000 0.236 91 D C 0.574 176.781 176.300 -0.156 0.000 1.165 91 D CA 0.329 54.259 54.000 -0.117 0.000 0.882 91 D CB 1.560 42.339 40.800 -0.035 0.000 1.201 91 D HN 0.257 nan 8.370 nan 0.000 0.443 92 V N 2.780 122.592 119.914 -0.169 0.000 2.398 92 V HA 0.220 4.340 4.120 0.000 0.000 0.286 92 V C 0.351 176.405 176.094 -0.067 0.000 1.026 92 V CA -0.787 61.477 62.300 -0.060 0.000 0.868 92 V CB 1.357 33.172 31.823 -0.015 0.000 0.982 92 V HN 0.292 nan 8.190 nan 0.000 0.443 96 T N 4.231 118.729 114.554 -0.092 0.000 2.749 96 T HA 0.610 4.960 4.350 0.000 0.000 0.287 96 T C -0.206 174.396 174.700 -0.163 0.000 0.970 96 T CA -0.463 61.488 62.100 -0.249 0.000 0.980 96 T CB 1.580 70.126 68.868 -0.536 0.000 0.924 96 T HN 0.433 nan 8.240 nan 0.000 0.456 97 V N 4.243 124.100 119.914 -0.095 0.000 2.326 97 V HA 0.264 4.385 4.120 0.000 0.000 0.281 97 V C -0.021 176.145 176.094 0.120 0.000 1.015 97 V CA -1.293 61.064 62.300 0.095 0.000 0.823 97 V CB 0.721 32.638 31.823 0.157 0.000 1.009 97 V HN 0.837 nan 8.190 nan 0.000 0.436 98 W N 3.569 124.941 121.300 0.120 0.000 2.223 98 W HA 0.090 4.750 4.660 0.000 0.000 0.334 98 W C 1.103 177.702 176.519 0.135 0.000 1.334 98 W CA 0.465 57.871 57.345 0.102 0.000 1.246 98 W CB 0.372 29.874 29.460 0.069 0.000 1.184 98 W HN 0.797 nan 8.180 nan 0.000 0.563 99 D N 0.824 121.362 120.400 0.229 0.000 3.046 99 D HA -0.225 4.416 4.640 0.000 0.000 0.210 99 D C -0.330 175.838 176.300 -0.220 0.000 1.124 99 D CA 1.312 55.331 54.000 0.031 0.000 0.986 99 D CB -1.218 39.599 40.800 0.028 0.000 1.118 99 D HN 0.547 nan 8.370 nan 0.000 0.416 100 H N -1.182 117.932 119.070 0.073 0.000 2.380 100 H HA 0.182 4.738 4.556 0.000 0.000 0.231 100 H C -1.689 173.656 175.328 0.028 0.000 1.415 100 H CA -1.100 54.986 56.048 0.063 0.000 1.433 100 H CB 1.034 30.854 29.762 0.097 0.000 1.544 100 H HN -0.022 nan 8.280 nan 0.000 0.503 101 P HA -0.197 nan 4.420 nan 0.000 0.222 101 P C 1.373 178.696 177.300 0.039 0.000 1.147 101 P CA 1.022 64.135 63.100 0.021 0.000 0.790 101 P CB 0.597 32.297 31.700 -0.000 0.000 0.780 102 E N 0.638 120.882 120.200 0.073 0.000 2.268 102 E HA -0.103 4.247 4.350 0.000 0.000 0.195 102 E C 1.810 178.443 176.600 0.055 0.000 0.995 102 E CA 0.864 57.304 56.400 0.067 0.000 0.836 102 E CB -0.937 28.822 29.700 0.097 0.000 0.763 102 E HN 0.311 nan 8.360 nan 0.000 0.491 103 L N 0.411 121.689 121.223 0.092 0.000 2.286 103 L HA 0.048 4.388 4.340 0.000 0.000 0.203 103 L C 2.476 179.367 176.870 0.034 0.000 1.068 103 L CA 1.181 56.052 54.840 0.052 0.000 0.811 103 L CB -0.413 41.734 42.059 0.147 0.000 0.989 103 L HN 0.034 nan 8.230 nan 0.000 0.467 104 T N -0.860 113.717 114.554 0.039 0.000 2.777 104 T HA -0.094 4.256 4.350 0.000 0.000 0.266 104 T C 1.028 175.714 174.700 -0.022 0.000 1.040 104 T CA 1.727 63.821 62.100 -0.010 0.000 1.141 104 T CB -0.239 68.582 68.868 -0.079 0.000 0.868 104 T HN 0.385 nan 8.240 nan 0.000 0.444 105 T N -0.238 114.306 114.554 -0.017 0.000 3.504 105 T HA 0.331 4.681 4.350 0.000 0.000 0.286 105 T C -2.186 172.506 174.700 -0.013 0.000 1.530 105 T CA -1.365 60.726 62.100 -0.016 0.000 1.652 105 T CB 1.387 70.247 68.868 -0.014 0.000 0.895 105 T HN 0.059 nan 8.240 nan 0.000 0.674 106 P HA 0.087 nan 4.420 nan 0.000 0.221 106 P C 1.089 178.374 177.300 -0.024 0.000 1.150 106 P CA 0.543 63.624 63.100 -0.031 0.000 0.800 106 P CB 0.043 31.706 31.700 -0.061 0.000 0.787 107 A N -0.609 122.200 122.820 -0.019 0.000 2.460 107 A HA 0.572 4.892 4.320 0.000 0.000 0.258 107 A C 0.979 178.569 177.584 0.009 0.000 1.300 107 A CA 0.289 52.320 52.037 -0.010 0.000 0.913 107 A CB -0.827 18.164 19.000 -0.014 0.000 1.031 107 A HN 0.371 nan 8.150 nan 0.000 0.512 108 G N -0.873 107.933 108.800 0.011 0.000 2.685 108 G HA2 -0.183 3.777 3.960 0.000 0.000 0.387 108 G HA3 -0.183 3.777 3.960 0.000 0.000 0.387 108 G C -0.015 174.907 174.900 0.038 0.000 1.324 108 G CA 0.070 45.186 45.100 0.027 0.000 0.878 108 G HN 0.290 nan 8.290 nan 0.000 0.527 109 Q N -1.303 118.534 119.800 0.061 0.000 2.319 109 Q HA 0.317 4.657 4.340 0.000 0.000 0.209 109 Q C 1.687 177.738 176.000 0.086 0.000 0.884 109 Q CA 0.407 56.243 55.803 0.056 0.000 0.938 109 Q CB 0.412 29.178 28.738 0.046 0.000 1.098 109 Q HN 0.575 nan 8.270 nan 0.000 0.517 110 Y N 0.529 120.824 120.300 -0.008 0.000 2.389 110 Y HA 0.180 4.730 4.550 0.000 0.000 0.292 110 Y C 0.348 176.247 175.900 -0.002 0.000 1.117 110 Y CA 0.275 58.373 58.100 -0.005 0.000 1.195 110 Y CB 0.598 39.056 38.460 -0.004 0.000 1.076 110 Y HN -0.185 nan 8.280 nan 0.000 0.548 111 R N 1.127 121.675 120.500 0.079 0.000 2.643 111 R HA 0.148 4.488 4.340 0.000 0.000 0.270 111 R C 0.557 176.833 176.300 -0.040 0.000 1.061 111 R CA 0.362 56.471 56.100 0.016 0.000 1.107 111 R CB 0.455 30.785 30.300 0.050 0.000 0.999 111 R HN 0.280 nan 8.270 nan 0.000 0.460 112 S N 1.348 117.019 115.700 -0.047 0.000 2.579 112 S HA 0.086 4.556 4.470 0.000 0.000 0.275 112 S C 1.264 175.856 174.600 -0.014 0.000 1.345 112 S CA -0.202 57.972 58.200 -0.044 0.000 1.031 112 S CB 1.608 64.788 63.200 -0.034 0.000 0.892 112 S HN 0.704 nan 8.310 nan 0.000 0.529 113 A N 2.381 125.190 122.820 -0.018 0.000 2.019 113 A HA -0.039 4.281 4.320 0.000 0.000 0.219 113 A C 2.453 180.048 177.584 0.018 0.000 1.164 113 A CA 1.762 53.796 52.037 -0.006 0.000 0.644 113 A CB -1.494 17.493 19.000 -0.021 0.000 0.805 113 A HN 1.416 nan 8.150 nan 0.000 0.449 114 S N -0.405 115.306 115.700 0.018 0.000 2.453 114 S HA -0.123 4.347 4.470 0.000 0.000 0.231 114 S C 1.165 175.831 174.600 0.110 0.000 1.005 114 S CA 1.307 59.534 58.200 0.045 0.000 0.949 114 S CB -0.289 62.923 63.200 0.019 0.000 0.774 114 S HN 0.482 nan 8.310 nan 0.000 0.510 115 D N 1.611 122.060 120.400 0.081 0.000 2.305 115 D HA 0.068 4.708 4.640 0.000 0.000 0.206 115 D C 1.534 177.878 176.300 0.073 0.000 0.974 115 D CA 1.537 55.593 54.000 0.095 0.000 0.871 115 D CB 0.180 41.015 40.800 0.058 0.000 0.947 115 D HN 0.743 nan 8.370 nan 0.000 0.516 116 T N -2.989 111.597 114.554 0.054 0.000 3.145 116 T HA 0.418 4.768 4.350 0.000 0.000 0.281 116 T C 0.895 175.615 174.700 0.033 0.000 1.003 116 T CA -0.443 61.671 62.100 0.022 0.000 0.901 116 T CB 0.762 69.634 68.868 0.006 0.000 1.112 116 T HN -0.034 nan 8.240 nan 0.000 0.535 117 G N 1.240 110.091 108.800 0.086 0.000 2.543 117 G HA2 0.459 4.419 3.960 0.000 0.000 0.290 117 G HA3 0.459 4.419 3.960 0.000 0.000 0.290 117 G C -0.506 174.487 174.900 0.155 0.000 1.310 117 G CA -0.961 44.199 45.100 0.100 0.000 1.025 117 G HN 0.381 nan 8.290 nan 0.000 0.502 118 N N 0.282 119.083 118.700 0.167 0.000 2.414 118 N HA 0.099 4.839 4.740 0.000 0.000 0.256 118 N C -0.948 174.751 175.510 0.316 0.000 1.029 118 N CA -0.186 52.986 53.050 0.203 0.000 0.948 118 N CB 1.274 39.870 38.487 0.181 0.000 1.102 118 N HN 0.306 nan 8.380 nan 0.000 0.496 119 W N 1.561 122.878 121.300 0.029 0.000 2.216 119 W HA 0.130 4.790 4.660 0.000 0.000 0.326 119 W C 0.331 176.868 176.519 0.031 0.000 1.319 119 W CA -0.604 56.753 57.345 0.021 0.000 1.213 119 W CB 0.264 29.735 29.460 0.019 0.000 1.171 119 W HN 0.094 nan 8.180 nan 0.000 0.557 120 V N 5.676 125.695 119.914 0.175 0.000 2.427 120 V HA 0.041 4.161 4.120 0.000 0.000 0.268 120 V C 0.444 176.611 176.094 0.122 0.000 1.046 120 V CA -0.622 61.747 62.300 0.114 0.000 0.970 120 V CB -0.679 31.171 31.823 0.045 0.000 1.001 120 V HN 0.477 nan 8.190 nan 0.000 0.476 121 N N 2.421 121.207 118.700 0.142 0.000 2.379 121 N HA 0.145 4.885 4.740 0.000 0.000 0.260 121 N C 1.493 177.052 175.510 0.082 0.000 1.254 121 N CA 0.224 53.356 53.050 0.138 0.000 0.958 121 N CB 0.512 39.080 38.487 0.135 0.000 1.208 121 N HN 0.718 nan 8.380 nan 0.000 0.532 122 S N -0.227 115.517 115.700 0.073 0.000 2.419 122 S HA -0.183 4.287 4.470 0.000 0.000 0.233 122 S C 1.077 175.699 174.600 0.036 0.000 1.016 122 S CA 1.399 59.627 58.200 0.046 0.000 0.974 122 S CB -0.376 62.850 63.200 0.044 0.000 0.786 122 S HN 0.760 nan 8.310 nan 0.000 0.492 123 D N 0.578 121.003 120.400 0.043 0.000 2.336 123 D HA 0.217 4.857 4.640 0.000 0.000 0.229 123 D C 1.373 177.691 176.300 0.031 0.000 1.061 123 D CA 0.591 54.611 54.000 0.034 0.000 0.875 123 D CB -0.781 40.042 40.800 0.037 0.000 0.904 123 D HN 0.632 nan 8.370 nan 0.000 0.525 124 G N -0.020 108.800 108.800 0.033 0.000 2.159 124 G HA2 -0.251 3.710 3.960 0.000 0.000 0.256 124 G HA3 -0.251 3.710 3.960 0.000 0.000 0.256 124 G C 0.401 175.322 174.900 0.035 0.000 0.977 124 G CA 0.641 45.755 45.100 0.024 0.000 0.652 124 G HN 0.850 nan 8.290 nan 0.000 0.531 125 T N -1.174 113.413 114.554 0.055 0.000 2.940 125 T HA 0.784 5.134 4.350 0.000 0.000 0.288 125 T C 0.479 175.237 174.700 0.097 0.000 1.033 125 T CA -0.408 61.732 62.100 0.067 0.000 1.033 125 T CB 2.433 71.345 68.868 0.072 0.000 1.079 125 T HN 1.272 nan 8.240 nan 0.000 0.496 126 I N -0.986 119.646 120.570 0.102 0.000 2.822 126 I HA 0.790 4.960 4.170 0.000 0.000 0.312 126 I C -0.787 175.432 176.117 0.171 0.000 1.011 126 I CA -1.518 59.869 61.300 0.146 0.000 1.105 126 I CB 1.420 39.501 38.000 0.135 0.000 1.291 126 I HN 0.629 nan 8.210 nan 0.000 0.474 127 F N 3.821 123.805 119.950 0.057 0.000 2.408 127 F HA 0.519 5.046 4.527 0.000 0.000 0.344 127 F C -1.330 174.499 175.800 0.048 0.000 1.112 127 F CA -0.434 57.580 58.000 0.024 0.000 1.096 127 F CB 0.886 39.864 39.000 -0.037 0.000 1.129 127 F HN 0.462 nan 8.300 nan 0.000 0.486 128 Y N 7.907 127.607 120.300 -1.000 0.000 2.425 128 Y HA 0.478 5.028 4.550 0.000 0.000 0.344 128 Y C -2.359 172.848 175.900 -1.155 0.000 0.969 128 Y CA -2.788 54.840 58.100 -0.787 0.000 1.052 128 Y CB 1.633 39.864 38.460 -0.381 0.000 1.215 128 Y HN 0.466 nan 8.280 nan 0.000 0.451 129 P HA -0.053 nan 4.420 nan 0.000 0.265 129 P C -0.687 176.094 177.300 -0.866 0.000 1.187 129 P CA 1.052 63.505 63.100 -1.079 0.000 0.766 129 P CB 0.688 31.663 31.700 -1.209 0.000 0.820 130 Y N 0.104 120.163 120.300 -0.402 0.000 2.802 130 Y HA -0.329 4.221 4.550 0.000 0.000 0.485 130 Y C 1.918 177.468 175.900 -0.584 0.000 1.190 130 Y CA 1.629 59.344 58.100 -0.640 0.000 2.757 130 Y CB -2.600 35.215 38.460 -1.075 0.000 0.919 130 Y HN 0.455 nan 8.280 nan 0.000 0.540 131 I N -1.666 118.758 120.570 -0.244 0.000 3.030 131 I HA 0.531 4.701 4.170 0.000 0.000 0.270 131 I C 1.638 177.713 176.117 -0.070 0.000 1.211 131 I CA 1.083 62.352 61.300 -0.051 0.000 1.479 131 I CB -0.115 37.907 38.000 0.036 0.000 1.105 131 I HN 0.699 nan 8.210 nan 0.000 0.447 132 G N 2.147 110.790 108.800 -0.260 0.000 2.498 132 G HA2 -0.318 3.643 3.960 0.000 0.000 0.251 132 G HA3 -0.318 3.643 3.960 0.000 0.000 0.251 132 G C -0.330 174.472 174.900 -0.164 0.000 1.170 132 G CA 0.140 45.119 45.100 -0.202 0.000 0.944 132 G HN 0.471 nan 8.290 nan 0.000 0.567 133 K N 0.256 120.686 120.400 0.049 0.000 2.412 133 K HA 0.504 4.824 4.320 0.000 0.000 0.284 133 K C -0.116 176.503 176.600 0.032 0.000 1.046 133 K CA 0.144 56.479 56.287 0.080 0.000 0.999 133 K CB 0.792 33.355 32.500 0.104 0.000 0.941 133 K HN 0.654 nan 8.250 nan 0.000 0.474 134 V N 4.836 124.766 119.914 0.026 0.000 2.378 134 V HA 0.163 4.283 4.120 0.000 0.000 0.288 134 V C -0.443 175.664 176.094 0.022 0.000 1.016 134 V CA -0.994 61.312 62.300 0.010 0.000 0.840 134 V CB 1.234 33.046 31.823 -0.018 0.000 0.994 134 V HN 0.697 nan 8.190 nan 0.000 0.431 135 Q N 4.171 123.982 119.800 0.018 0.000 2.271 135 Q HA 0.229 4.569 4.340 0.000 0.000 0.273 135 Q C 0.320 176.325 176.000 0.008 0.000 1.051 135 Q CA 0.632 56.445 55.803 0.017 0.000 0.901 135 Q CB 1.287 30.032 28.738 0.012 0.000 1.174 135 Q HN 0.784 nan 8.270 nan 0.000 0.385 136 V N 1.093 121.014 119.914 0.011 0.000 3.431 136 V HA 0.583 4.703 4.120 0.000 0.000 0.255 136 V C 0.676 176.768 176.094 -0.004 0.000 1.403 136 V CA 0.190 62.494 62.300 0.005 0.000 1.101 136 V CB -0.494 31.337 31.823 0.014 0.000 0.891 136 V HN 0.724 nan 8.190 nan 0.000 0.446 137 A N 1.193 124.010 122.820 -0.005 0.000 2.520 137 A HA 0.513 4.833 4.320 0.000 0.000 0.245 137 A C 1.625 179.185 177.584 -0.040 0.000 1.072 137 A CA 0.965 52.986 52.037 -0.026 0.000 0.761 137 A CB -0.679 18.307 19.000 -0.022 0.000 1.004 137 A HN 2.127 nan 8.150 nan 0.000 0.499 138 G N 1.693 110.451 108.800 -0.070 0.000 2.176 138 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 138 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 138 G C 0.224 175.087 174.900 -0.063 0.000 0.979 138 G CA 0.677 45.734 45.100 -0.073 0.000 0.641 138 G HN 0.835 nan 8.290 nan 0.000 0.530 139 K N 1.000 121.371 120.400 -0.048 0.000 2.166 139 K HA 0.601 4.921 4.320 0.000 0.000 0.245 139 K C 0.738 177.328 176.600 -0.017 0.000 0.967 139 K CA -0.044 56.227 56.287 -0.028 0.000 0.863 139 K CB 1.470 33.963 32.500 -0.012 0.000 1.107 139 K HN 0.312 nan 8.250 nan 0.000 0.436 140 T N -2.602 111.953 114.554 0.002 0.000 2.816 140 T HA 0.081 4.431 4.350 0.000 0.000 0.282 140 T C 1.595 176.328 174.700 0.055 0.000 0.993 140 T CA -0.680 61.445 62.100 0.041 0.000 0.994 140 T CB 0.783 69.673 68.868 0.036 0.000 1.025 140 T HN 0.380 nan 8.240 nan 0.000 0.529 141 V N -0.784 119.183 119.914 0.088 0.000 2.490 141 V HA -0.094 4.026 4.120 0.000 0.000 0.250 141 V C 2.462 178.581 176.094 0.041 0.000 1.061 141 V CA 1.744 64.084 62.300 0.065 0.000 1.064 141 V CB -1.625 30.245 31.823 0.079 0.000 0.670 141 V HN 0.865 nan 8.190 nan 0.000 0.461 142 S N 0.016 115.743 115.700 0.045 0.000 2.368 142 S HA -0.211 4.259 4.470 0.000 0.000 0.224 142 S C 2.027 176.638 174.600 0.017 0.000 1.029 142 S CA 1.932 60.151 58.200 0.032 0.000 0.988 142 S CB -0.353 62.867 63.200 0.034 0.000 0.838 142 S HN 0.728 nan 8.310 nan 0.000 0.462 143 Q N 0.432 120.240 119.800 0.014 0.000 2.050 143 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 143 Q C 2.261 178.259 176.000 -0.004 0.000 0.980 143 Q CA 1.526 57.331 55.803 0.004 0.000 0.840 143 Q CB -0.331 28.407 28.738 0.001 0.000 0.898 143 Q HN 0.357 nan 8.270 nan 0.000 0.424 144 V N 0.698 120.609 119.914 -0.005 0.000 2.343 144 V HA -0.275 3.845 4.120 0.000 0.000 0.247 144 V C 2.283 178.354 176.094 -0.039 0.000 1.051 144 V CA 1.795 64.081 62.300 -0.023 0.000 1.036 144 V CB -0.643 31.168 31.823 -0.021 0.000 0.654 144 V HN 0.335 nan 8.190 nan 0.000 0.451 145 R N -0.206 120.281 120.500 -0.020 0.000 2.094 145 R HA -0.273 4.067 4.340 0.000 0.000 0.239 145 R C 2.470 178.758 176.300 -0.021 0.000 1.137 145 R CA 2.327 58.416 56.100 -0.018 0.000 0.943 145 R CB -0.296 30.013 30.300 0.015 0.000 0.850 145 R HN 0.458 nan 8.270 nan 0.000 0.433 146 Q N 0.792 120.586 119.800 -0.010 0.000 2.077 146 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 146 Q C 1.588 177.578 176.000 -0.016 0.000 0.989 146 Q CA 2.349 58.148 55.803 -0.008 0.000 0.853 146 Q CB -0.505 28.230 28.738 -0.003 0.000 0.907 146 Q HN 0.335 nan 8.270 nan 0.000 0.418 147 D N -0.913 119.472 120.400 -0.024 0.000 2.097 147 D HA -0.099 4.541 4.640 0.000 0.000 0.197 147 D C 1.739 178.013 176.300 -0.043 0.000 0.984 147 D CA 1.143 55.127 54.000 -0.026 0.000 0.826 147 D CB -0.115 40.669 40.800 -0.026 0.000 0.973 147 D HN 0.347 nan 8.370 nan 0.000 0.460 148 I N 0.067 120.586 120.570 -0.084 0.000 2.226 148 I HA -0.245 3.925 4.170 0.000 0.000 0.245 148 I C 2.196 178.262 176.117 -0.085 0.000 1.100 148 I CA 1.171 62.385 61.300 -0.145 0.000 1.374 148 I CB -0.525 37.298 38.000 -0.294 0.000 1.057 148 I HN 0.072 nan 8.210 nan 0.000 0.413 149 T N 0.253 114.777 114.554 -0.051 0.000 2.684 149 T HA -0.173 4.177 4.350 0.000 0.000 0.267 149 T C 2.141 176.845 174.700 0.006 0.000 1.036 149 T CA 1.896 63.989 62.100 -0.012 0.000 1.148 149 T CB -0.237 68.632 68.868 0.002 0.000 0.863 149 T HN 0.288 nan 8.240 nan 0.000 0.436 150 S N 1.204 116.905 115.700 0.002 0.000 2.353 150 S HA -0.110 4.360 4.470 0.000 0.000 0.222 150 S C 2.210 176.827 174.600 0.027 0.000 1.035 150 S CA 1.206 59.412 58.200 0.010 0.000 1.025 150 S CB -0.249 62.954 63.200 0.006 0.000 0.902 150 S HN 0.467 nan 8.310 nan 0.000 0.440 151 R N 0.319 120.840 120.500 0.036 0.000 2.115 151 R HA 0.068 4.408 4.340 0.000 0.000 0.230 151 R C 1.940 178.340 176.300 0.167 0.000 1.111 151 R CA 0.654 56.803 56.100 0.083 0.000 0.976 151 R CB -0.368 29.976 30.300 0.072 0.000 0.870 151 R HN 0.198 nan 8.270 nan 0.000 0.445 152 L N 0.752 122.055 121.223 0.133 0.000 2.275 152 L HA -0.076 4.264 4.340 0.000 0.000 0.215 152 L C 1.728 178.698 176.870 0.166 0.000 1.119 152 L CA 1.738 56.698 54.840 0.200 0.000 0.790 152 L CB -0.702 41.415 42.059 0.098 0.000 0.919 152 L HN 0.122 nan 8.230 nan 0.000 0.443 153 T N -1.563 113.037 114.554 0.078 0.000 2.778 153 T HA -0.219 4.132 4.350 0.000 0.000 0.269 153 T C 1.799 176.481 174.700 -0.031 0.000 1.050 153 T CA 1.798 63.911 62.100 0.023 0.000 1.137 153 T CB -0.264 68.608 68.868 0.005 0.000 0.860 153 T HN 0.541 nan 8.240 nan 0.000 0.468 154 T N -0.555 113.947 114.554 -0.087 0.000 3.113 154 T HA -0.016 4.334 4.350 0.000 0.000 0.263 154 T C 1.270 175.645 174.700 -0.542 0.000 1.143 154 T CA 0.684 62.587 62.100 -0.328 0.000 1.090 154 T CB -0.281 68.324 68.868 -0.438 0.000 0.922 154 T HN 0.544 nan 8.240 nan 0.000 0.521 155 Y N 0.939 121.204 120.300 -0.059 0.000 2.589 155 Y HA 0.487 5.037 4.550 0.000 0.000 0.271 155 Y C 0.963 176.782 175.900 -0.134 0.000 1.107 155 Y CA -0.991 57.033 58.100 -0.128 0.000 1.273 155 Y CB 0.646 38.986 38.460 -0.199 0.000 1.266 155 Y HN 0.306 nan 8.280 nan 0.000 0.504 156 I N -1.473 119.121 120.570 0.041 0.000 2.647 156 I HA 0.593 4.763 4.170 0.000 0.000 0.295 156 I C -1.203 174.924 176.117 0.018 0.000 1.078 156 I CA -1.401 59.898 61.300 -0.002 0.000 1.048 156 I CB 2.289 40.222 38.000 -0.111 0.000 1.239 156 I HN -0.232 nan 8.210 nan 0.000 0.421 157 E N 2.261 122.483 120.200 0.037 0.000 2.316 157 E HA 0.231 4.582 4.350 0.000 0.000 0.275 157 E C 0.210 176.840 176.600 0.049 0.000 1.029 157 E CA 0.068 56.488 56.400 0.033 0.000 0.871 157 E CB 0.874 30.594 29.700 0.033 0.000 1.022 157 E HN 0.700 nan 8.360 nan 0.000 0.418 158 S N 2.816 118.537 115.700 0.035 0.000 3.484 158 S HA -0.110 4.360 4.470 0.000 0.000 0.384 158 S C -2.363 172.274 174.600 0.062 0.000 0.932 158 S CA -0.412 57.812 58.200 0.039 0.000 1.293 158 S CB -0.854 62.367 63.200 0.035 0.000 0.919 158 S HN 0.321 nan 8.310 nan 0.000 0.540 159 P HA 0.261 nan 4.420 nan 0.000 0.271 159 P C -0.592 176.769 177.300 0.102 0.000 1.220 159 P CA 0.016 63.162 63.100 0.077 0.000 0.768 159 P CB 0.531 32.258 31.700 0.044 0.000 0.848 160 Q N 2.204 122.108 119.800 0.173 0.000 2.400 160 Q HA 0.416 4.756 4.340 0.000 0.000 0.255 160 Q C -0.589 175.640 176.000 0.381 0.000 1.008 160 Q CA -0.550 55.375 55.803 0.204 0.000 0.841 160 Q CB 1.572 30.406 28.738 0.160 0.000 1.220 160 Q HN 0.207 nan 8.270 nan 0.000 0.474 161 V N 2.081 122.162 119.914 0.278 0.000 2.656 161 V HA 0.446 4.566 4.120 0.000 0.000 0.307 161 V C -0.502 175.763 176.094 0.285 0.000 1.051 161 V CA -0.775 61.675 62.300 0.251 0.000 0.893 161 V CB 2.435 34.304 31.823 0.077 0.000 0.999 161 V HN 0.558 nan 8.190 nan 0.000 0.426 162 D N 1.958 122.533 120.400 0.291 0.000 2.419 162 D HA 0.760 5.400 4.640 0.000 0.000 0.234 162 D C -1.395 174.947 176.300 0.071 0.000 1.014 162 D CA -0.237 53.894 54.000 0.217 0.000 0.919 162 D CB 2.539 43.551 40.800 0.353 0.000 1.366 162 D HN 0.281 nan 8.370 nan 0.000 0.490 163 V N 1.629 121.574 119.914 0.052 0.000 2.686 163 V HA 0.645 4.765 4.120 0.000 0.000 0.306 163 V C -0.171 175.936 176.094 0.021 0.000 1.065 163 V CA -0.595 61.711 62.300 0.011 0.000 0.894 163 V CB 1.495 33.312 31.823 -0.010 0.000 1.004 163 V HN 0.751 nan 8.190 nan 0.000 0.424 164 S N 4.535 120.233 115.700 -0.005 0.000 2.806 164 S HA 0.756 5.227 4.470 0.000 0.000 0.306 164 S C -1.116 173.426 174.600 -0.096 0.000 1.167 164 S CA -0.949 57.240 58.200 -0.019 0.000 0.847 164 S CB 2.020 65.219 63.200 -0.000 0.000 1.216 164 S HN 0.376 nan 8.310 nan 0.000 0.532 165 I N 1.661 122.105 120.570 -0.211 0.000 2.321 165 I HA 0.441 4.612 4.170 0.000 0.000 0.291 165 I C 1.190 177.053 176.117 -0.424 0.000 0.998 165 I CA -0.601 60.416 61.300 -0.471 0.000 1.227 165 I CB 0.702 37.992 38.000 -1.182 0.000 1.368 165 I HN 0.978 nan 8.210 nan 0.000 0.466 166 A N 5.470 128.124 122.820 -0.277 0.000 1.975 166 A HA 0.496 4.816 4.320 0.000 0.000 0.215 166 A C 1.025 178.502 177.584 -0.178 0.000 1.170 166 A CA 0.824 52.763 52.037 -0.163 0.000 0.656 166 A CB 0.192 19.148 19.000 -0.073 0.000 0.821 166 A HN 0.753 nan 8.150 nan 0.000 0.449 167 A N -0.974 121.687 122.820 -0.266 0.000 2.408 167 A HA 0.639 4.959 4.320 0.000 0.000 0.295 167 A C -1.276 176.142 177.584 -0.276 0.000 1.040 167 A CA -0.506 51.418 52.037 -0.188 0.000 0.707 167 A CB 0.426 19.363 19.000 -0.104 0.000 1.235 167 A HN 0.177 nan 8.150 nan 0.000 0.418 168 F N 2.360 122.259 119.950 -0.086 0.000 2.377 168 F HA 0.382 4.909 4.527 0.000 0.000 0.360 168 F C 1.490 177.266 175.800 -0.041 0.000 1.147 168 F CA 0.063 58.016 58.000 -0.079 0.000 1.170 168 F CB 0.961 39.874 39.000 -0.145 0.000 1.339 168 F HN 0.710 nan 8.300 nan 0.000 0.552 169 R N -0.024 120.527 120.500 0.086 0.000 2.419 169 R HA 0.038 4.378 4.340 0.000 0.000 0.235 169 R C 1.818 178.137 176.300 0.031 0.000 0.899 169 R CA 0.748 56.859 56.100 0.019 0.000 1.048 169 R CB 0.381 30.626 30.300 -0.093 0.000 1.182 169 R HN 0.557 nan 8.270 nan 0.000 0.544 170 S N 0.368 116.113 115.700 0.076 0.000 2.425 170 S HA 0.013 4.483 4.470 0.000 0.000 0.225 170 S C 0.788 175.422 174.600 0.056 0.000 1.024 170 S CA 0.255 58.482 58.200 0.045 0.000 0.951 170 S CB 0.152 63.375 63.200 0.038 0.000 0.796 170 S HN 0.162 nan 8.310 nan 0.000 0.498 171 Q N 1.205 121.083 119.800 0.129 0.000 2.337 171 Q HA 0.623 4.964 4.340 0.000 0.000 0.270 171 Q C -0.966 175.097 176.000 0.106 0.000 1.043 171 Q CA -0.662 55.224 55.803 0.138 0.000 0.794 171 Q CB 2.230 31.090 28.738 0.204 0.000 1.281 171 Q HN 0.476 nan 8.270 nan 0.000 0.446 172 K N -0.514 119.908 120.400 0.036 0.000 2.579 172 K HA 0.688 5.009 4.320 0.000 0.000 0.284 172 K C -1.569 174.893 176.600 -0.230 0.000 0.990 172 K CA -0.778 55.447 56.287 -0.104 0.000 0.880 172 K CB 1.377 33.766 32.500 -0.185 0.000 1.488 172 K HN 0.332 nan 8.250 nan 0.000 0.425 173 V N 1.365 121.108 119.914 -0.286 0.000 2.715 173 V HA 0.417 4.537 4.120 0.000 0.000 0.310 173 V C -1.479 174.364 176.094 -0.417 0.000 1.054 173 V CA -0.794 61.339 62.300 -0.279 0.000 0.928 173 V CB 1.494 33.270 31.823 -0.078 0.000 1.007 173 V HN 0.655 nan 8.190 nan 0.000 0.437 174 Y N 2.329 122.675 120.300 0.077 0.000 2.353 174 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 174 Y C 0.076 176.025 175.900 0.081 0.000 0.972 174 Y CA -0.837 57.307 58.100 0.074 0.000 1.157 174 Y CB 1.415 39.919 38.460 0.075 0.000 1.157 174 Y HN 0.274 nan 8.280 nan 0.000 0.495 175 V N 4.561 124.585 119.914 0.182 0.000 2.294 175 V HA 0.468 4.588 4.120 0.000 0.000 0.272 175 V C -0.209 175.972 176.094 0.144 0.000 1.027 175 V CA -0.452 61.928 62.300 0.133 0.000 0.823 175 V CB 0.601 32.465 31.823 0.069 0.000 1.030 175 V HN 0.887 nan 8.190 nan 0.000 0.457 176 T N 1.979 116.640 114.554 0.179 0.000 2.906 176 T HA 0.922 5.272 4.350 0.000 0.000 0.295 176 T C 0.412 175.197 174.700 0.142 0.000 1.075 176 T CA 0.078 62.298 62.100 0.200 0.000 1.005 176 T CB 2.036 71.070 68.868 0.276 0.000 1.136 176 T HN 1.265 nan 8.240 nan 0.000 0.498 177 G N 1.281 110.151 108.800 0.118 0.000 2.464 177 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 177 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 177 G C -0.963 173.894 174.900 -0.072 0.000 1.186 177 G CA -0.703 44.369 45.100 -0.047 0.000 1.010 177 G HN 0.642 nan 8.290 nan 0.000 0.585 178 E N 1.441 121.549 120.200 -0.154 0.000 2.392 178 E HA 0.376 4.726 4.350 0.000 0.000 0.307 178 E C 0.900 177.462 176.600 -0.063 0.000 1.505 178 E CA 0.381 56.730 56.400 -0.086 0.000 1.716 178 E CB -0.033 29.612 29.700 -0.091 0.000 1.450 178 E HN 1.079 nan 8.360 nan 0.000 0.484 179 V N -2.885 117.006 119.914 -0.039 0.000 2.850 179 V HA 0.667 4.788 4.120 0.000 0.000 0.315 179 V C 1.433 177.519 176.094 -0.014 0.000 1.064 179 V CA -0.440 61.847 62.300 -0.021 0.000 0.979 179 V CB 1.639 33.458 31.823 -0.007 0.000 1.039 179 V HN 0.157 nan 8.190 nan 0.000 0.452 180 A N 2.261 125.073 122.820 -0.014 0.000 1.908 180 A HA -0.056 4.264 4.320 0.000 0.000 0.218 180 A C 0.934 178.518 177.584 -0.001 0.000 1.181 180 A CA 1.932 53.962 52.037 -0.011 0.000 0.627 180 A CB -0.972 18.019 19.000 -0.015 0.000 0.818 180 A HN 1.006 nan 8.150 nan 0.000 0.445 181 N N -0.372 118.330 118.700 0.004 0.000 2.617 181 N HA 0.395 5.135 4.740 0.000 0.000 0.263 181 N C -1.142 174.382 175.510 0.025 0.000 1.074 181 N CA -0.131 52.928 53.050 0.013 0.000 0.841 181 N CB 1.818 40.311 38.487 0.010 0.000 1.221 181 N HN 0.101 nan 8.380 nan 0.000 0.529 182 S N 1.065 116.786 115.700 0.036 0.000 2.579 182 S HA 0.722 5.193 4.470 0.000 0.000 0.275 182 S C 0.767 175.406 174.600 0.065 0.000 1.345 182 S CA 0.016 58.251 58.200 0.058 0.000 1.031 182 S CB 0.872 64.114 63.200 0.071 0.000 0.892 182 S HN 0.758 nan 8.310 nan 0.000 0.529 183 G N 1.402 110.255 108.800 0.088 0.000 2.336 183 G HA2 0.229 4.189 3.960 0.000 0.000 0.300 183 G HA3 0.229 4.189 3.960 0.000 0.000 0.300 183 G C -1.883 173.081 174.900 0.106 0.000 1.375 183 G CA -1.155 44.003 45.100 0.097 0.000 0.885 183 G HN 0.557 nan 8.290 nan 0.000 0.599 184 K N 0.153 120.614 120.400 0.102 0.000 2.355 184 K HA 0.419 4.739 4.320 0.000 0.000 0.270 184 K C 0.092 176.679 176.600 -0.022 0.000 1.003 184 K CA 0.338 56.634 56.287 0.014 0.000 0.957 184 K CB 0.556 33.057 32.500 0.002 0.000 0.939 184 K HN 0.479 nan 8.250 nan 0.000 0.482 185 Q N 0.846 120.602 119.800 -0.073 0.000 2.321 185 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 185 Q C -1.053 174.898 176.000 -0.082 0.000 1.032 185 Q CA -0.866 54.900 55.803 -0.063 0.000 0.784 185 Q CB 2.227 30.931 28.738 -0.056 0.000 1.264 185 Q HN 0.723 nan 8.270 nan 0.000 0.448 186 A N 3.209 125.988 122.820 -0.069 0.000 2.445 186 A HA 0.244 4.564 4.320 0.000 0.000 0.242 186 A C 0.022 177.549 177.584 -0.094 0.000 1.075 186 A CA -0.237 51.765 52.037 -0.058 0.000 0.777 186 A CB 0.211 19.189 19.000 -0.036 0.000 1.013 186 A HN 0.603 nan 8.150 nan 0.000 0.493 187 I N 2.617 123.181 120.570 -0.009 0.000 2.416 187 I HA 0.286 4.456 4.170 0.000 0.000 0.288 187 I C 1.156 177.205 176.117 -0.113 0.000 1.051 187 I CA 0.728 62.054 61.300 0.043 0.000 1.375 187 I CB 0.156 38.293 38.000 0.228 0.000 1.407 187 I HN 0.911 nan 8.210 nan 0.000 0.516 188 T N 2.515 116.857 114.554 -0.353 0.000 2.645 188 T HA 0.272 4.622 4.350 0.000 0.000 0.273 188 T C 0.973 175.437 174.700 -0.393 0.000 0.960 188 T CA -0.700 60.716 62.100 -1.141 0.000 1.051 188 T CB 1.128 69.054 68.868 -1.569 0.000 1.366 188 T HN 0.528 nan 8.240 nan 0.000 0.536 189 N N -0.081 118.379 118.700 -0.400 0.000 2.550 189 N HA 0.030 4.770 4.740 0.000 0.000 0.186 189 N C 0.270 175.859 175.510 0.133 0.000 1.110 189 N CA 0.316 53.442 53.050 0.127 0.000 0.912 189 N CB -0.404 38.174 38.487 0.151 0.000 0.968 189 N HN 0.676 nan 8.380 nan 0.000 0.448 190 I N 1.985 122.478 120.570 -0.128 0.000 2.354 190 I HA 0.274 4.444 4.170 0.000 0.000 0.292 190 I C -2.240 173.583 176.117 -0.489 0.000 0.989 190 I CA -2.563 58.594 61.300 -0.239 0.000 1.188 190 I CB 1.793 39.674 38.000 -0.198 0.000 1.342 190 I HN -0.228 nan 8.210 nan 0.000 0.457 191 P HA 0.003 nan 4.420 nan 0.000 0.264 191 P C -0.811 176.180 177.300 -0.514 0.000 1.183 191 P CA -0.177 62.291 63.100 -1.052 0.000 0.763 191 P CB 0.631 31.839 31.700 -0.819 0.000 0.807 192 L N 4.156 125.132 121.223 -0.412 0.000 2.318 192 L HA 0.404 4.745 4.340 0.000 0.000 0.277 192 L C 0.303 177.051 176.870 -0.202 0.000 1.008 192 L CA -0.020 54.672 54.840 -0.246 0.000 0.846 192 L CB 0.780 42.729 42.059 -0.184 0.000 1.220 192 L HN 0.447 nan 8.230 nan 0.000 0.423 193 T N 1.489 115.948 114.554 -0.159 0.000 2.936 193 T HA 0.646 4.997 4.350 0.000 0.000 0.282 193 T C 0.679 175.346 174.700 -0.055 0.000 1.003 193 T CA -0.713 61.325 62.100 -0.103 0.000 1.005 193 T CB 1.107 69.918 68.868 -0.095 0.000 1.097 193 T HN 0.280 nan 8.240 nan 0.000 0.532 197 A N 1.863 124.659 122.820 -0.040 0.000 1.902 197 A HA -0.082 4.238 4.320 0.000 0.000 0.217 197 A C 2.120 179.699 177.584 -0.009 0.000 1.181 197 A CA 1.121 53.142 52.037 -0.026 0.000 0.623 197 A CB -0.470 18.522 19.000 -0.013 0.000 0.818 197 A HN 0.198 nan 8.150 nan 0.000 0.443 198 I N 0.781 121.351 120.570 -0.000 0.000 2.226 198 I HA -0.217 3.953 4.170 0.000 0.000 0.245 198 I C 2.004 178.121 176.117 0.000 0.000 1.100 198 I CA 1.294 62.599 61.300 0.009 0.000 1.374 198 I CB -1.577 36.438 38.000 0.025 0.000 1.057 198 I HN 0.410 nan 8.210 nan 0.000 0.413 199 N N 1.030 119.725 118.700 -0.008 0.000 2.188 199 N HA -0.092 4.648 4.740 0.000 0.000 0.184 199 N C 1.829 177.328 175.510 -0.018 0.000 1.018 199 N CA 1.438 54.480 53.050 -0.014 0.000 0.858 199 N CB 0.104 38.579 38.487 -0.019 0.000 0.989 199 N HN 0.312 nan 8.380 nan 0.000 0.426 200 A N 0.934 123.739 122.820 -0.024 0.000 2.066 200 A HA 0.149 4.469 4.320 0.000 0.000 0.218 200 A C 2.110 179.685 177.584 -0.015 0.000 1.157 200 A CA 1.173 53.194 52.037 -0.026 0.000 0.670 200 A CB -0.226 18.751 19.000 -0.038 0.000 0.804 200 A HN 0.293 nan 8.150 nan 0.000 0.453 201 A N -1.520 121.295 122.820 -0.009 0.000 2.238 201 A HA 0.407 4.727 4.320 0.000 0.000 0.208 201 A C 1.713 179.295 177.584 -0.005 0.000 1.177 201 A CA 1.115 53.151 52.037 -0.002 0.000 0.804 201 A CB -0.927 18.076 19.000 0.005 0.000 0.823 201 A HN 1.797 nan 8.150 nan 0.000 0.482 202 G N -2.353 106.441 108.800 -0.009 0.000 2.136 202 G HA2 0.235 4.195 3.960 0.000 0.000 0.242 202 G HA3 0.235 4.195 3.960 0.000 0.000 0.242 202 G C 1.362 176.254 174.900 -0.015 0.000 0.989 202 G CA 0.499 45.592 45.100 -0.012 0.000 0.682 202 G HN 2.387 nan 8.290 nan 0.000 0.522 203 G N -1.525 107.268 108.800 -0.011 0.000 2.660 203 G HA2 0.081 4.041 3.960 0.000 0.000 0.215 203 G HA3 0.081 4.041 3.960 0.000 0.000 0.215 203 G C -0.094 174.795 174.900 -0.018 0.000 1.345 203 G CA -0.298 44.794 45.100 -0.012 0.000 0.877 203 G HN 1.240 nan 8.290 nan 0.000 0.549 204 L N 0.679 121.884 121.223 -0.030 0.000 2.375 204 L HA 0.644 4.984 4.340 0.000 0.000 0.271 204 L C 1.356 178.189 176.870 -0.063 0.000 1.107 204 L CA -0.297 54.517 54.840 -0.043 0.000 0.806 204 L CB 1.215 43.240 42.059 -0.055 0.000 1.146 204 L HN 1.165 nan 8.230 nan 0.000 0.447 205 A N 1.733 124.518 122.820 -0.058 0.000 2.346 205 A HA 0.506 4.826 4.320 0.000 0.000 0.252 205 A C 1.132 178.666 177.584 -0.084 0.000 1.089 205 A CA 0.357 52.358 52.037 -0.059 0.000 0.797 205 A CB 0.526 19.499 19.000 -0.044 0.000 1.047 205 A HN 0.930 nan 8.150 nan 0.000 0.494 206 A N 0.273 123.046 122.820 -0.079 0.000 2.015 206 A HA -0.082 4.238 4.320 0.000 0.000 0.219 206 A C 1.297 178.823 177.584 -0.097 0.000 1.163 206 A CA 1.853 53.831 52.037 -0.098 0.000 0.646 206 A CB -0.464 18.490 19.000 -0.077 0.000 0.806 206 A HN 0.868 nan 8.150 nan 0.000 0.448 207 D N -0.057 120.302 120.400 -0.069 0.000 2.336 207 D HA 0.349 4.989 4.640 0.000 0.000 0.228 207 D C 0.451 176.721 176.300 -0.050 0.000 1.120 207 D CA 0.359 54.327 54.000 -0.054 0.000 0.839 207 D CB -0.592 40.189 40.800 -0.032 0.000 0.932 207 D HN 0.312 nan 8.370 nan 0.000 0.509 208 A N 0.743 123.523 122.820 -0.067 0.000 2.492 208 A HA 0.150 4.470 4.320 0.000 0.000 0.254 208 A C 0.149 177.746 177.584 0.021 0.000 1.091 208 A CA -0.324 51.688 52.037 -0.041 0.000 0.768 208 A CB 0.218 19.194 19.000 -0.040 0.000 1.028 208 A HN 0.101 nan 8.150 nan 0.000 0.498 209 D N 4.035 124.464 120.400 0.048 0.000 2.508 209 D HA 0.069 4.710 4.640 0.000 0.000 0.224 209 D C 1.050 177.478 176.300 0.215 0.000 1.171 209 D CA -0.557 53.520 54.000 0.127 0.000 1.006 209 D CB -0.059 40.780 40.800 0.064 0.000 1.073 209 D HN 0.610 nan 8.370 nan 0.000 0.513 210 W N 3.597 124.877 121.300 -0.033 0.000 2.825 210 W HA 0.065 4.726 4.660 0.001 0.000 0.243 210 W C 0.559 177.092 176.519 0.023 0.000 1.293 210 W CA -0.218 57.121 57.345 -0.010 0.000 1.403 210 W CB -0.819 28.646 29.460 0.008 0.000 1.134 210 W HN 0.272 nan 8.180 nan 0.000 0.666 211 R N 0.601 121.065 120.500 -0.059 0.000 2.300 211 R HA 0.083 4.423 4.340 0.000 0.000 0.199 211 R C 0.431 176.698 176.300 -0.056 0.000 0.920 211 R CA 0.388 56.373 56.100 -0.192 0.000 1.046 211 R CB -0.065 30.105 30.300 -0.217 0.000 0.984 211 R HN 0.054 nan 8.270 nan 0.000 0.493 212 N N 0.614 119.319 118.700 0.008 0.000 2.610 212 N HA 0.107 4.848 4.740 0.000 0.000 0.307 212 N C -0.873 174.665 175.510 0.046 0.000 1.813 212 N CA -0.029 53.039 53.050 0.030 0.000 0.901 212 N CB 1.747 40.262 38.487 0.046 0.000 1.354 212 N HN -0.140 nan 8.380 nan 0.000 0.491 213 V N 1.218 121.155 119.914 0.037 0.000 2.843 213 V HA 0.135 4.256 4.120 0.000 0.000 0.305 213 V C 0.623 176.763 176.094 0.076 0.000 1.065 213 V CA -0.077 62.246 62.300 0.038 0.000 1.116 213 V CB 1.528 33.373 31.823 0.037 0.000 0.968 213 V HN -0.037 nan 8.190 nan 0.000 0.487 214 V N 5.624 125.613 119.914 0.125 0.000 2.448 214 V HA 0.415 4.535 4.120 0.000 0.000 0.295 214 V C -0.401 175.770 176.094 0.129 0.000 1.025 214 V CA -0.582 61.805 62.300 0.144 0.000 0.859 214 V CB 1.513 33.475 31.823 0.231 0.000 0.988 214 V HN 0.642 nan 8.190 nan 0.000 0.431 215 L N 5.152 126.415 121.223 0.067 0.000 2.280 215 L HA 0.667 5.007 4.340 0.000 0.000 0.287 215 L C 0.185 177.089 176.870 0.057 0.000 1.023 215 L CA 0.501 55.373 54.840 0.053 0.000 0.819 215 L CB 1.631 43.670 42.059 -0.033 0.000 1.212 215 L HN 0.704 nan 8.230 nan 0.000 0.420 216 T N 4.276 118.885 114.554 0.092 0.000 2.733 216 T HA 0.380 4.730 4.350 0.000 0.000 0.294 216 T C -1.079 173.696 174.700 0.126 0.000 0.956 216 T CA -0.010 62.138 62.100 0.080 0.000 0.987 216 T CB 0.140 69.043 68.868 0.060 0.000 0.920 216 T HN 0.632 nan 8.240 nan 0.000 0.470 217 H N 2.864 121.929 119.070 -0.009 0.000 2.840 217 H HA 0.325 4.882 4.556 0.000 0.000 0.340 217 H C 0.234 175.532 175.328 -0.051 0.000 1.004 217 H CA -0.600 55.434 56.048 -0.022 0.000 1.288 217 H CB 0.355 30.103 29.762 -0.022 0.000 1.607 217 H HN 0.770 nan 8.280 nan 0.000 0.522 218 N N 3.981 122.329 118.700 -0.587 0.000 2.699 218 N HA -0.256 4.485 4.740 0.000 0.000 0.256 218 N C 0.545 175.927 175.510 -0.214 0.000 0.993 218 N CA 0.700 53.479 53.050 -0.452 0.000 0.759 218 N CB -0.763 37.346 38.487 -0.629 0.000 0.906 218 N HN 1.142 nan 8.380 nan 0.000 0.541 219 G N -0.151 108.573 108.800 -0.126 0.000 2.148 219 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 219 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 219 G C -0.090 174.781 174.900 -0.048 0.000 0.981 219 G CA 0.922 45.979 45.100 -0.071 0.000 0.670 219 G HN 0.662 nan 8.290 nan 0.000 0.528 220 K N 0.473 120.849 120.400 -0.039 0.000 2.443 220 K HA 0.546 4.866 4.320 0.000 0.000 0.252 220 K C -1.338 175.267 176.600 0.008 0.000 0.933 220 K CA -0.931 55.349 56.287 -0.012 0.000 0.792 220 K CB 1.339 33.835 32.500 -0.006 0.000 1.185 220 K HN -0.062 nan 8.250 nan 0.000 0.425 221 D N 2.500 122.905 120.400 0.007 0.000 2.225 221 D HA 0.264 4.904 4.640 0.000 0.000 0.248 221 D C -0.786 175.516 176.300 0.004 0.000 1.096 221 D CA 0.076 54.085 54.000 0.014 0.000 0.863 221 D CB 1.873 42.685 40.800 0.019 0.000 1.156 221 D HN 0.482 nan 8.370 nan 0.000 0.450 222 T N 2.144 116.691 114.554 -0.012 0.000 2.841 222 T HA 0.334 4.684 4.350 0.000 0.000 0.283 222 T C 0.126 174.820 174.700 -0.010 0.000 1.000 222 T CA -0.883 61.194 62.100 -0.039 0.000 0.977 222 T CB 1.594 70.370 68.868 -0.154 0.000 0.979 222 T HN 0.039 nan 8.240 nan 0.000 0.446 223 K N 2.481 122.891 120.400 0.016 0.000 2.205 223 K HA 0.597 4.917 4.320 0.000 0.000 0.279 223 K C -0.606 176.024 176.600 0.050 0.000 1.027 223 K CA -0.421 55.887 56.287 0.035 0.000 0.932 223 K CB 1.029 33.549 32.500 0.034 0.000 1.032 223 K HN 0.479 nan 8.250 nan 0.000 0.466 224 I N 1.215 121.816 120.570 0.052 0.000 2.466 224 I HA 0.088 4.259 4.170 0.000 0.000 0.289 224 I C -0.404 175.723 176.117 0.017 0.000 1.026 224 I CA -0.597 60.740 61.300 0.062 0.000 1.078 224 I CB 2.145 40.199 38.000 0.089 0.000 1.249 224 I HN 0.476 nan 8.210 nan 0.000 0.429 225 S N 6.291 121.981 115.700 -0.018 0.000 2.420 225 S HA 0.431 4.901 4.470 0.000 0.000 0.313 225 S C 0.919 175.443 174.600 -0.127 0.000 1.079 225 S CA -0.599 57.549 58.200 -0.087 0.000 1.104 225 S CB 0.534 63.681 63.200 -0.088 0.000 0.969 225 S HN 0.621 nan 8.310 nan 0.000 0.471 226 L N 4.663 125.814 121.223 -0.121 0.000 2.376 226 L HA 0.005 4.345 4.340 0.000 0.000 0.219 226 L C 2.014 178.723 176.870 -0.269 0.000 1.133 226 L CA 0.782 55.588 54.840 -0.056 0.000 0.816 226 L CB -0.532 41.637 42.059 0.183 0.000 0.933 226 L HN 0.809 nan 8.230 nan 0.000 0.449 227 Y N 1.266 120.991 120.300 -0.957 0.000 2.089 227 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 227 Y C 2.506 178.102 175.900 -0.507 0.000 1.139 227 Y CA 1.452 58.780 58.100 -1.286 0.000 1.123 227 Y CB -0.447 37.163 38.460 -1.416 0.000 0.980 227 Y HN 0.063 nan 8.280 nan 0.000 0.493 228 A N 1.322 123.772 122.820 -0.617 0.000 1.902 228 A HA -0.062 4.258 4.320 0.000 0.000 0.217 228 A C 1.667 179.044 177.584 -0.345 0.000 1.181 228 A CA 0.947 52.668 52.037 -0.527 0.000 0.623 228 A CB -1.173 17.674 19.000 -0.256 0.000 0.818 228 A HN 0.516 nan 8.150 nan 0.000 0.443 232 K N -0.186 120.021 120.400 -0.321 0.000 2.374 232 K HA 0.347 4.667 4.320 0.000 0.000 0.202 232 K C 0.722 177.216 176.600 -0.177 0.000 1.040 232 K CA 0.749 56.872 56.287 -0.272 0.000 1.085 232 K CB 1.330 33.596 32.500 -0.391 0.000 0.873 232 K HN 0.345 nan 8.250 nan 0.000 0.539 233 G N 2.925 111.634 108.800 -0.153 0.000 2.221 233 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 233 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 233 G C -0.493 174.340 174.900 -0.111 0.000 1.041 233 G CA 0.408 45.442 45.100 -0.109 0.000 0.807 233 G HN 0.313 nan 8.290 nan 0.000 0.502 234 D N 0.316 120.635 120.400 -0.136 0.000 2.453 234 D HA 0.340 4.980 4.640 0.000 0.000 0.223 234 D C 1.778 178.009 176.300 -0.115 0.000 1.183 234 D CA -0.593 53.334 54.000 -0.122 0.000 0.933 234 D CB -0.089 40.628 40.800 -0.137 0.000 1.038 234 D HN 0.247 nan 8.370 nan 0.000 0.513 235 L N 2.481 123.642 121.223 -0.104 0.000 2.551 235 L HA -0.067 4.273 4.340 0.000 0.000 0.228 235 L C 2.302 179.085 176.870 -0.146 0.000 1.153 235 L CA 0.875 55.648 54.840 -0.112 0.000 0.851 235 L CB -0.476 41.527 42.059 -0.093 0.000 0.959 235 L HN 0.424 nan 8.230 nan 0.000 0.451 236 T N -4.040 110.434 114.554 -0.134 0.000 3.051 236 T HA -0.137 4.214 4.350 0.000 0.000 0.269 236 T C 1.677 176.241 174.700 -0.226 0.000 1.127 236 T CA 0.547 62.550 62.100 -0.161 0.000 1.107 236 T CB -0.039 68.772 68.868 -0.095 0.000 0.898 236 T HN 0.243 nan 8.240 nan 0.000 0.517 237 Q N 0.900 120.597 119.800 -0.171 0.000 2.432 237 Q HA 0.236 4.576 4.340 0.000 0.000 0.205 237 Q C 0.561 176.453 176.000 -0.180 0.000 0.945 237 Q CA 0.219 55.954 55.803 -0.115 0.000 0.924 237 Q CB -0.329 28.369 28.738 -0.066 0.000 1.016 237 Q HN 0.524 nan 8.270 nan 0.000 0.503 238 N N 0.698 119.233 118.700 -0.275 0.000 2.524 238 N HA 0.143 4.883 4.740 0.000 0.000 0.283 238 N C -1.271 173.965 175.510 -0.457 0.000 1.142 238 N CA 0.024 52.942 53.050 -0.220 0.000 0.984 238 N CB 0.551 38.955 38.487 -0.140 0.000 1.155 238 N HN -0.010 nan 8.380 nan 0.000 0.467 239 H N 0.066 119.115 119.070 -0.033 0.000 2.961 239 H HA 0.397 4.953 4.556 0.000 0.000 0.371 239 H C -0.962 174.329 175.328 -0.062 0.000 1.190 239 H CA -0.836 55.194 56.048 -0.031 0.000 1.138 239 H CB 1.231 30.984 29.762 -0.015 0.000 1.816 239 H HN 0.335 nan 8.280 nan 0.000 0.551 240 L N 2.306 123.559 121.223 0.050 0.000 2.380 240 L HA 0.298 4.638 4.340 0.000 0.000 0.273 240 L C -1.076 175.682 176.870 -0.186 0.000 1.138 240 L CA 0.131 54.900 54.840 -0.119 0.000 0.832 240 L CB 0.056 42.015 42.059 -0.166 0.000 1.124 240 L HN 0.481 nan 8.230 nan 0.000 0.454 241 L N 5.495 126.558 121.223 -0.267 0.000 2.334 241 L HA 0.468 4.809 4.340 0.000 0.000 0.275 241 L C -0.986 175.680 176.870 -0.340 0.000 1.036 241 L CA -0.592 54.148 54.840 -0.166 0.000 0.807 241 L CB 1.209 43.227 42.059 -0.068 0.000 1.231 241 L HN 0.540 nan 8.230 nan 0.000 0.438 242 Y N -0.825 119.492 120.300 0.029 0.000 2.602 242 Y HA 0.295 4.845 4.550 0.000 0.000 0.342 242 Y C 0.251 176.178 175.900 0.046 0.000 1.029 242 Y CA -1.101 57.039 58.100 0.067 0.000 1.080 242 Y CB 1.101 39.604 38.460 0.072 0.000 1.284 242 Y HN 0.513 nan 8.280 nan 0.000 0.485 243 H N 0.306 119.532 119.070 0.259 0.000 3.094 243 H HA 0.185 4.741 4.556 0.000 0.000 0.320 243 H C 0.936 176.352 175.328 0.147 0.000 1.000 243 H CA 1.172 57.305 56.048 0.142 0.000 1.413 243 H CB 0.209 30.039 29.762 0.113 0.000 1.405 243 H HN 0.929 nan 8.280 nan 0.000 0.586 244 G N 3.236 112.125 108.800 0.148 0.000 2.217 244 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 244 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 244 G C -0.188 174.836 174.900 0.206 0.000 0.990 244 G CA 0.216 45.433 45.100 0.195 0.000 0.627 244 G HN 0.736 nan 8.290 nan 0.000 0.522 245 D N 0.474 120.973 120.400 0.165 0.000 2.423 245 D HA 0.481 5.122 4.640 0.000 0.000 0.238 245 D C 0.857 177.299 176.300 0.237 0.000 1.142 245 D CA 0.422 54.542 54.000 0.200 0.000 0.884 245 D CB 0.751 41.678 40.800 0.211 0.000 1.199 245 D HN 0.393 nan 8.370 nan 0.000 0.438 246 I N 1.844 122.547 120.570 0.222 0.000 2.389 246 I HA 0.197 4.367 4.170 0.000 0.000 0.288 246 I C -0.676 175.558 176.117 0.195 0.000 0.999 246 I CA -0.984 60.462 61.300 0.244 0.000 1.129 246 I CB 1.552 39.666 38.000 0.190 0.000 1.288 246 I HN 0.015 nan 8.210 nan 0.000 0.444 247 L N 7.860 129.201 121.223 0.197 0.000 2.277 247 L HA 0.492 4.833 4.340 0.000 0.000 0.284 247 L C -1.285 175.715 176.870 0.217 0.000 1.028 247 L CA -0.174 54.765 54.840 0.165 0.000 0.835 247 L CB 0.778 42.902 42.059 0.109 0.000 1.215 247 L HN 0.412 nan 8.230 nan 0.000 0.425 248 F N 6.290 126.280 119.950 0.066 0.000 2.426 248 F HA 0.656 5.183 4.527 0.000 0.000 0.348 248 F C -0.863 174.974 175.800 0.060 0.000 1.124 248 F CA -0.846 57.191 58.000 0.061 0.000 1.008 248 F CB 1.026 40.057 39.000 0.051 0.000 1.139 248 F HN 0.295 nan 8.300 nan 0.000 0.452 249 I N 9.003 129.127 120.570 -0.743 0.000 2.307 249 I HA 0.358 4.528 4.170 0.000 0.000 0.289 249 I C -2.153 173.396 176.117 -0.946 0.000 1.021 249 I CA -2.628 58.324 61.300 -0.580 0.000 1.224 249 I CB 0.732 38.584 38.000 -0.248 0.000 1.376 249 I HN 0.382 nan 8.210 nan 0.000 0.470 250 P HA 0.192 nan 4.420 nan 0.000 0.274 250 P C -0.281 176.938 177.300 -0.135 0.000 1.246 250 P CA -0.420 62.479 63.100 -0.335 0.000 0.795 250 P CB 0.868 32.579 31.700 0.019 0.000 1.006 251 S N 0.536 116.221 115.700 -0.026 0.000 2.681 251 S HA 0.175 4.645 4.470 0.000 0.000 0.270 251 S C 1.053 175.664 174.600 0.019 0.000 1.209 251 S CA -0.561 57.637 58.200 -0.003 0.000 0.988 251 S CB 0.021 63.235 63.200 0.022 0.000 1.006 251 S HN 0.537 nan 8.310 nan 0.000 0.558 252 N N -0.017 118.686 118.700 0.006 0.000 2.434 252 N HA -0.002 4.738 4.740 0.000 0.000 0.196 252 N C 0.110 175.615 175.510 -0.009 0.000 1.183 252 N CA 0.151 53.200 53.050 -0.001 0.000 0.849 252 N CB -0.539 37.938 38.487 -0.017 0.000 0.992 252 N HN 0.550 nan 8.380 nan 0.000 0.460 253 D N 1.529 121.940 120.400 0.018 0.000 2.158 253 D HA -0.194 4.446 4.640 0.000 0.000 0.197 253 D C 0.582 176.900 176.300 0.030 0.000 0.995 253 D CA 1.524 55.543 54.000 0.031 0.000 0.846 253 D CB -0.224 40.615 40.800 0.064 0.000 0.941 253 D HN 0.665 nan 8.370 nan 0.000 0.456 254 D N -0.596 119.837 120.400 0.055 0.000 2.328 254 D HA -0.026 4.614 4.640 0.000 0.000 0.226 254 D C 0.541 176.806 176.300 -0.059 0.000 1.066 254 D CA -0.011 54.039 54.000 0.083 0.000 0.861 254 D CB -0.588 40.323 40.800 0.184 0.000 0.912 254 D HN 0.181 nan 8.370 nan 0.000 0.521 255 L N 0.592 121.748 121.223 -0.111 0.000 2.865 255 L HA 0.222 4.563 4.340 0.000 0.000 0.233 255 L C 0.306 176.986 176.870 -0.318 0.000 1.320 255 L CA -0.445 54.290 54.840 -0.175 0.000 1.225 255 L CB -0.109 41.896 42.059 -0.091 0.000 1.542 255 L HN -0.158 nan 8.230 nan 0.000 0.432 256 K N 1.203 121.250 120.400 -0.587 0.000 2.218 256 K HA 0.549 4.869 4.320 0.000 0.000 0.276 256 K C -0.430 175.651 176.600 -0.864 0.000 1.022 256 K CA -0.367 55.467 56.287 -0.755 0.000 0.946 256 K CB 2.730 34.635 32.500 -0.991 0.000 1.000 256 K HN -0.019 nan 8.250 nan 0.000 0.468 257 V N 3.912 123.358 119.914 -0.780 0.000 2.709 257 V HA 0.421 4.542 4.120 0.000 0.000 0.308 257 V C -1.084 174.612 176.094 -0.663 0.000 1.062 257 V CA -0.943 60.960 62.300 -0.661 0.000 0.901 257 V CB 1.403 33.061 31.823 -0.276 0.000 1.003 257 V HN 0.485 nan 8.190 nan 0.000 0.425 258 F N 3.301 123.269 119.950 0.030 0.000 2.426 258 F HA 0.768 5.295 4.527 0.000 0.000 0.348 258 F C 0.189 176.034 175.800 0.075 0.000 1.124 258 F CA -0.793 57.239 58.000 0.054 0.000 1.008 258 F CB 1.517 40.562 39.000 0.076 0.000 1.139 258 F HN 0.186 nan 8.300 nan 0.000 0.452 262 E N 0.981 121.075 120.200 -0.176 0.000 2.261 262 E HA 0.448 4.798 4.350 0.000 0.000 0.308 262 E C 0.469 177.031 176.600 -0.064 0.000 1.400 262 E CA -0.247 56.104 56.400 -0.081 0.000 1.542 262 E CB -0.072 29.589 29.700 -0.065 0.000 1.369 262 E HN 0.750 nan 8.360 nan 0.000 0.493 263 V N -1.846 118.043 119.914 -0.042 0.000 3.166 263 V HA 0.722 4.842 4.120 0.000 0.000 0.317 263 V C 1.514 177.604 176.094 -0.006 0.000 1.136 263 V CA -0.298 61.987 62.300 -0.024 0.000 1.035 263 V CB 1.267 33.080 31.823 -0.016 0.000 1.110 263 V HN 0.206 nan 8.190 nan 0.000 0.450 264 G N 0.297 109.095 108.800 -0.003 0.000 2.442 264 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 264 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 264 G C 0.612 175.517 174.900 0.009 0.000 1.141 264 G CA 1.487 46.589 45.100 0.003 0.000 0.763 264 G HN 1.028 nan 8.290 nan 0.000 0.554 265 K N 0.354 120.762 120.400 0.013 0.000 2.695 265 K HA 0.286 4.606 4.320 0.000 0.000 0.255 265 K C -0.713 175.906 176.600 0.032 0.000 1.016 265 K CA -0.384 55.916 56.287 0.021 0.000 0.928 265 K CB 0.667 33.178 32.500 0.018 0.000 1.235 265 K HN 0.177 nan 8.250 nan 0.000 0.467 266 Q N 2.045 121.869 119.800 0.041 0.000 2.300 266 Q HA 0.324 4.664 4.340 0.000 0.000 0.280 266 Q C -0.621 175.421 176.000 0.070 0.000 1.033 266 Q CA 0.449 56.289 55.803 0.062 0.000 0.903 266 Q CB 0.823 29.604 28.738 0.071 0.000 1.195 266 Q HN 0.712 nan 8.270 nan 0.000 0.386 267 S N 0.948 116.703 115.700 0.092 0.000 2.570 267 S HA 0.425 4.895 4.470 0.000 0.000 0.270 267 S C -0.968 173.718 174.600 0.143 0.000 1.149 267 S CA -0.957 57.298 58.200 0.091 0.000 0.837 267 S CB 2.067 65.301 63.200 0.057 0.000 1.124 267 S HN 0.475 nan 8.310 nan 0.000 0.465 268 T N 2.363 117.002 114.554 0.142 0.000 2.767 268 T HA 0.603 4.953 4.350 0.000 0.000 0.284 268 T C -0.405 174.312 174.700 0.027 0.000 0.973 268 T CA -0.384 61.811 62.100 0.157 0.000 0.996 268 T CB 0.057 69.061 68.868 0.226 0.000 0.927 268 T HN 0.346 nan 8.240 nan 0.000 0.456 269 L N 2.715 123.899 121.223 -0.067 0.000 2.313 269 L HA 0.665 5.005 4.340 0.000 0.000 0.268 269 L C 0.349 177.135 176.870 -0.140 0.000 1.010 269 L CA -1.128 53.661 54.840 -0.083 0.000 0.814 269 L CB 1.639 43.651 42.059 -0.078 0.000 1.304 269 L HN 0.412 nan 8.230 nan 0.000 0.441 273 R N -0.345 120.127 120.500 -0.046 0.000 2.276 273 R HA 0.131 4.471 4.340 0.000 0.000 0.203 273 R C 1.494 177.910 176.300 0.194 0.000 1.017 273 R CA 1.210 57.315 56.100 0.009 0.000 1.010 273 R CB -0.198 29.870 30.300 -0.386 0.000 0.900 273 R HN 0.507 nan 8.270 nan 0.000 0.469 274 S N -0.555 115.182 115.700 0.060 0.000 2.558 274 S HA 0.203 4.673 4.470 0.000 0.000 0.217 274 S C 0.970 175.548 174.600 -0.036 0.000 0.975 274 S CA 0.067 58.285 58.200 0.030 0.000 0.912 274 S CB 0.300 63.504 63.200 0.006 0.000 0.776 274 S HN 0.464 nan 8.310 nan 0.000 0.526 278 L N 1.977 123.275 121.223 0.125 0.000 1.990 278 L HA 0.145 4.485 4.340 0.000 0.000 0.213 278 L C 2.880 179.771 176.870 0.035 0.000 1.072 278 L CA 3.109 58.001 54.840 0.086 0.000 0.755 278 L CB -1.468 40.624 42.059 0.055 0.000 0.889 278 L HN 1.021 nan 8.230 nan 0.000 0.432 279 A N -0.782 122.055 122.820 0.029 0.000 1.940 279 A HA -0.307 4.013 4.320 0.000 0.000 0.219 279 A C 2.342 179.930 177.584 0.006 0.000 1.176 279 A CA 1.971 54.014 52.037 0.010 0.000 0.631 279 A CB -0.825 18.181 19.000 0.009 0.000 0.814 279 A HN 0.710 nan 8.150 nan 0.000 0.446 280 E N -0.160 120.045 120.200 0.008 0.000 2.072 280 E HA -0.080 4.270 4.350 0.000 0.000 0.191 280 E C 2.112 178.711 176.600 -0.002 0.000 0.985 280 E CA 1.028 57.427 56.400 -0.001 0.000 0.801 280 E CB -0.311 29.386 29.700 -0.006 0.000 0.750 280 E HN 0.516 nan 8.360 nan 0.000 0.452 281 A N 1.259 124.081 122.820 0.004 0.000 1.908 281 A HA -0.185 4.135 4.320 0.000 0.000 0.218 281 A C 2.227 179.815 177.584 0.007 0.000 1.181 281 A CA 1.473 53.512 52.037 0.004 0.000 0.627 281 A CB -0.761 18.249 19.000 0.017 0.000 0.818 281 A HN 0.342 nan 8.150 nan 0.000 0.445 282 L N -0.894 120.332 121.223 0.006 0.000 2.046 282 L HA -0.112 4.228 4.340 0.000 0.000 0.208 282 L C 2.865 179.733 176.870 -0.002 0.000 1.077 282 L CA 1.129 55.969 54.840 0.000 0.000 0.747 282 L CB -0.880 41.175 42.059 -0.007 0.000 0.896 282 L HN 0.492 nan 8.230 nan 0.000 0.432 283 G N -0.184 108.614 108.800 -0.003 0.000 2.422 283 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 283 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 283 G C 1.328 176.226 174.900 -0.003 0.000 1.146 283 G CA 0.680 45.777 45.100 -0.004 0.000 0.769 283 G HN 0.322 nan 8.290 nan 0.000 0.547 284 N N 1.042 119.740 118.700 -0.003 0.000 2.381 284 N HA 0.027 4.767 4.740 0.000 0.000 0.182 284 N C 1.761 177.272 175.510 0.002 0.000 1.025 284 N CA 0.908 53.956 53.050 -0.004 0.000 0.888 284 N CB -0.159 38.322 38.487 -0.009 0.000 0.965 284 N HN 0.307 nan 8.380 nan 0.000 0.438 285 A N 0.382 123.205 122.820 0.006 0.000 2.532 285 A HA 0.175 4.495 4.320 0.000 0.000 0.273 285 A C 0.056 177.644 177.584 0.007 0.000 1.342 285 A CA -0.253 51.791 52.037 0.011 0.000 0.929 285 A CB -0.487 18.524 19.000 0.019 0.000 1.051 285 A HN 0.257 nan 8.150 nan 0.000 0.521 286 E N -1.439 118.762 120.200 0.003 0.000 2.586 286 E HA -0.184 4.166 4.350 0.000 0.000 0.259 286 E C 0.650 177.249 176.600 -0.002 0.000 1.107 286 E CA 0.563 56.964 56.400 0.001 0.000 0.754 286 E CB -2.170 27.532 29.700 0.003 0.000 1.335 286 E HN 1.886 nan 8.360 nan 0.000 0.411 287 G N -0.480 108.317 108.800 -0.005 0.000 2.730 287 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 287 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 287 G C -0.090 174.802 174.900 -0.014 0.000 1.343 287 G CA -0.461 44.633 45.100 -0.009 0.000 0.826 287 G HN 0.222 nan 8.290 nan 0.000 0.582 288 I N 0.738 121.296 120.570 -0.020 0.000 2.648 288 I HA 0.224 4.394 4.170 0.000 0.000 0.284 288 I C 1.513 177.617 176.117 -0.021 0.000 1.153 288 I CA 0.681 61.964 61.300 -0.029 0.000 1.426 288 I CB 1.205 39.185 38.000 -0.033 0.000 1.381 288 I HN 0.653 nan 8.210 nan 0.000 0.571 289 S N 5.915 121.601 115.700 -0.022 0.000 2.466 289 S HA 0.021 4.491 4.470 0.000 0.000 0.286 289 S C 1.075 175.668 174.600 -0.011 0.000 1.221 289 S CA -0.580 57.612 58.200 -0.013 0.000 1.091 289 S CB 0.468 63.662 63.200 -0.011 0.000 0.956 289 S HN 0.533 nan 8.310 nan 0.000 0.501 290 Q N 2.877 122.672 119.800 -0.008 0.000 2.224 290 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 290 Q C 0.443 176.442 176.000 -0.002 0.000 0.970 290 Q CA 1.136 56.935 55.803 -0.007 0.000 0.865 290 Q CB -0.200 28.535 28.738 -0.006 0.000 0.922 290 Q HN 0.750 nan 8.270 nan 0.000 0.445 294 D N 1.248 121.652 120.400 0.007 0.000 2.428 294 D HA 0.620 5.260 4.640 0.000 0.000 0.221 294 D C 1.005 177.301 176.300 -0.007 0.000 1.123 294 D CA -0.135 53.874 54.000 0.014 0.000 0.869 294 D CB 1.217 42.045 40.800 0.047 0.000 1.032 294 D HN 0.789 nan 8.370 nan 0.000 0.506 295 A N 2.847 125.654 122.820 -0.021 0.000 2.235 295 A HA -0.044 4.276 4.320 0.000 0.000 0.208 295 A C 1.857 179.402 177.584 -0.064 0.000 1.172 295 A CA 1.101 53.112 52.037 -0.043 0.000 0.786 295 A CB -0.492 18.486 19.000 -0.037 0.000 0.804 295 A HN 0.609 nan 8.150 nan 0.000 0.479 296 T N -3.572 110.951 114.554 -0.052 0.000 3.085 296 T HA 0.176 4.526 4.350 0.000 0.000 0.263 296 T C 1.042 175.654 174.700 -0.147 0.000 1.127 296 T CA 0.903 62.957 62.100 -0.076 0.000 1.103 296 T CB -0.063 68.784 68.868 -0.035 0.000 0.921 296 T HN 0.409 nan 8.240 nan 0.000 0.510 297 G N 1.450 110.179 108.800 -0.118 0.000 4.662 297 G HA2 0.587 4.547 3.960 0.000 0.000 0.328 297 G HA3 0.587 4.547 3.960 0.000 0.000 0.328 297 G C -0.414 174.347 174.900 -0.232 0.000 1.451 297 G CA -0.708 44.296 45.100 -0.161 0.000 1.154 297 G HN 0.555 nan 8.290 nan 0.000 0.547 298 I N 1.092 121.387 120.570 -0.458 0.000 2.330 298 I HA 0.485 4.655 4.170 0.000 0.000 0.289 298 I C -0.820 175.074 176.117 -0.372 0.000 1.001 298 I CA -0.658 60.486 61.300 -0.261 0.000 1.193 298 I CB 1.302 39.199 38.000 -0.172 0.000 1.345 298 I HN 0.081 nan 8.210 nan 0.000 0.461 299 F N 5.004 124.988 119.950 0.056 0.000 2.546 299 F HA 0.609 5.136 4.527 0.000 0.000 0.320 299 F C -0.171 175.689 175.800 0.100 0.000 1.076 299 F CA -1.016 57.042 58.000 0.098 0.000 0.928 299 F CB 2.054 41.165 39.000 0.185 0.000 1.189 299 F HN -0.039 nan 8.300 nan 0.000 0.465 300 V N 3.285 123.385 119.914 0.310 0.000 2.448 300 V HA 0.498 4.618 4.120 0.000 0.000 0.295 300 V C -0.703 175.618 176.094 0.378 0.000 1.025 300 V CA -0.811 61.664 62.300 0.291 0.000 0.859 300 V CB 1.706 33.648 31.823 0.198 0.000 0.988 300 V HN 0.512 nan 8.190 nan 0.000 0.431 301 V N 5.749 125.848 119.914 0.307 0.000 2.398 301 V HA 0.601 4.721 4.120 0.000 0.000 0.286 301 V C 0.018 176.270 176.094 0.263 0.000 1.026 301 V CA -0.639 61.808 62.300 0.244 0.000 0.868 301 V CB 1.602 33.515 31.823 0.150 0.000 0.982 301 V HN 0.885 nan 8.190 nan 0.000 0.443 302 R N 3.624 124.281 120.500 0.261 0.000 2.532 302 R HA 0.397 4.737 4.340 0.000 0.000 0.297 302 R C -0.321 176.090 176.300 0.186 0.000 0.984 302 R CA -0.597 55.660 56.100 0.262 0.000 0.884 302 R CB 1.630 32.156 30.300 0.375 0.000 1.182 302 R HN 0.848 nan 8.270 nan 0.000 0.442 303 Q N 3.514 123.409 119.800 0.159 0.000 2.315 303 Q HA 0.007 4.347 4.340 0.000 0.000 0.289 303 Q C -1.197 174.864 176.000 0.103 0.000 1.044 303 Q CA 0.122 55.991 55.803 0.110 0.000 0.920 303 Q CB 0.706 29.498 28.738 0.091 0.000 1.214 303 Q HN 0.457 nan 8.270 nan 0.000 0.392 304 L N 4.767 126.038 121.223 0.079 0.000 2.296 304 L HA 0.438 4.778 4.340 0.000 0.000 0.286 304 L C -1.172 175.728 176.870 0.050 0.000 1.023 304 L CA -0.002 54.883 54.840 0.074 0.000 0.812 304 L CB 1.464 43.569 42.059 0.076 0.000 1.223 304 L HN 0.568 nan 8.230 nan 0.000 0.421 305 K N 3.777 124.205 120.400 0.046 0.000 2.164 305 K HA 0.604 4.924 4.320 0.000 0.000 0.258 305 K C 0.558 177.174 176.600 0.028 0.000 0.951 305 K CA -0.279 56.027 56.287 0.031 0.000 0.844 305 K CB 1.591 34.107 32.500 0.028 0.000 1.099 305 K HN 0.837 nan 8.250 nan 0.000 0.435 306 G N 2.075 110.887 108.800 0.019 0.000 2.225 306 G HA2 -0.261 3.700 3.960 0.000 0.000 0.267 306 G HA3 -0.261 3.700 3.960 0.000 0.000 0.267 306 G C -0.023 174.890 174.900 0.023 0.000 1.024 306 G CA 0.472 45.583 45.100 0.018 0.000 0.784 306 G HN 0.776 nan 8.290 nan 0.000 0.507 307 D N -0.357 120.060 120.400 0.027 0.000 2.424 307 D HA 0.170 4.810 4.640 0.000 0.000 0.244 307 D C 1.712 178.026 176.300 0.024 0.000 1.134 307 D CA -0.175 53.844 54.000 0.031 0.000 0.881 307 D CB 0.430 41.253 40.800 0.039 0.000 1.191 307 D HN 0.517 nan 8.370 nan 0.000 0.445 308 R N 1.061 121.575 120.500 0.024 0.000 2.300 308 R HA 0.029 4.369 4.340 0.000 0.000 0.199 308 R C 1.343 177.654 176.300 0.018 0.000 0.920 308 R CA 0.290 56.401 56.100 0.019 0.000 1.046 308 R CB -0.019 30.292 30.300 0.019 0.000 0.984 308 R HN 0.369 nan 8.270 nan 0.000 0.493 309 T N -2.692 111.874 114.554 0.021 0.000 3.214 309 T HA 0.326 4.676 4.350 0.000 0.000 0.264 309 T C 1.195 175.906 174.700 0.018 0.000 1.012 309 T CA 0.153 62.264 62.100 0.018 0.000 0.901 309 T CB 0.904 69.783 68.868 0.020 0.000 1.070 309 T HN 0.352 nan 8.240 nan 0.000 0.561 310 G N 1.712 110.522 108.800 0.018 0.000 2.179 310 G HA2 -0.249 3.712 3.960 0.000 0.000 0.260 310 G HA3 -0.249 3.712 3.960 0.000 0.000 0.260 310 G C 0.100 175.012 174.900 0.020 0.000 0.977 310 G CA -0.185 44.925 45.100 0.016 0.000 0.641 310 G HN 0.575 nan 8.290 nan 0.000 0.533 311 K N 0.640 121.055 120.400 0.025 0.000 2.350 311 K HA 0.427 4.747 4.320 0.000 0.000 0.279 311 K C 1.637 178.255 176.600 0.029 0.000 1.027 311 K CA 0.184 56.488 56.287 0.030 0.000 0.969 311 K CB 1.010 33.534 32.500 0.039 0.000 0.954 311 K HN 0.668 nan 8.250 nan 0.000 0.474 312 I N -1.804 118.783 120.570 0.028 0.000 4.057 312 I HA 0.338 4.508 4.170 0.000 0.000 0.334 312 I C 0.276 176.415 176.117 0.037 0.000 1.308 312 I CA -0.266 61.046 61.300 0.021 0.000 1.125 312 I CB 0.714 38.712 38.000 -0.003 0.000 1.034 312 I HN 0.321 nan 8.210 nan 0.000 0.401 313 A N 0.526 123.375 122.820 0.048 0.000 2.594 313 A HA 0.621 4.942 4.320 0.000 0.000 0.296 313 A C -1.909 175.715 177.584 0.067 0.000 1.061 313 A CA -0.616 51.460 52.037 0.065 0.000 0.689 313 A CB 1.203 20.238 19.000 0.059 0.000 1.280 313 A HN 0.120 nan 8.150 nan 0.000 0.406 314 D N 0.866 121.312 120.400 0.077 0.000 2.185 314 D HA 0.631 5.271 4.640 0.000 0.000 0.247 314 D C -0.707 175.556 176.300 -0.062 0.000 1.027 314 D CA 0.225 54.232 54.000 0.012 0.000 0.861 314 D CB 1.700 42.457 40.800 -0.072 0.000 1.202 314 D HN 0.429 nan 8.370 nan 0.000 0.453 315 I N 2.335 122.840 120.570 -0.109 0.000 2.418 315 I HA 0.219 4.390 4.170 0.000 0.000 0.287 315 I C -0.945 175.140 176.117 -0.054 0.000 1.008 315 I CA -0.839 60.471 61.300 0.016 0.000 1.104 315 I CB 1.083 39.133 38.000 0.083 0.000 1.264 315 I HN 0.157 nan 8.210 nan 0.000 0.438 316 Y N 4.807 125.253 120.300 0.242 0.000 2.335 316 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 316 Y C 0.197 176.108 175.900 0.018 0.000 0.987 316 Y CA -0.512 57.658 58.100 0.117 0.000 1.140 316 Y CB 1.235 39.638 38.460 -0.095 0.000 1.173 316 Y HN 0.466 nan 8.280 nan 0.000 0.486 317 Q N 4.019 123.864 119.800 0.074 0.000 2.348 317 Q HA 0.430 4.770 4.340 0.000 0.000 0.265 317 Q C -1.770 174.094 176.000 -0.227 0.000 0.998 317 Q CA -1.109 54.544 55.803 -0.250 0.000 0.831 317 Q CB 1.164 29.727 28.738 -0.291 0.000 1.251 317 Q HN 0.733 nan 8.270 nan 0.000 0.456 318 L N 4.836 125.882 121.223 -0.294 0.000 2.265 318 L HA 0.382 4.722 4.340 0.000 0.000 0.288 318 L C -0.794 175.952 176.870 -0.207 0.000 1.058 318 L CA -0.093 54.624 54.840 -0.204 0.000 0.809 318 L CB 1.121 43.069 42.059 -0.184 0.000 1.179 318 L HN 0.581 nan 8.230 nan 0.000 0.429 319 N N 4.501 123.118 118.700 -0.138 0.000 2.439 319 N HA 0.324 5.064 4.740 0.000 0.000 0.243 319 N C -0.238 175.224 175.510 -0.080 0.000 1.088 319 N CA 0.263 53.248 53.050 -0.110 0.000 0.940 319 N CB 1.158 39.601 38.487 -0.074 0.000 1.180 319 N HN 0.713 nan 8.380 nan 0.000 0.505 320 A N 3.617 126.388 122.820 -0.082 0.000 2.713 320 A HA 0.137 4.458 4.320 0.000 0.000 0.296 320 A C 1.462 179.020 177.584 -0.044 0.000 1.255 320 A CA -0.333 51.669 52.037 -0.058 0.000 0.955 320 A CB -0.095 18.869 19.000 -0.059 0.000 1.149 320 A HN 0.748 nan 8.150 nan 0.000 0.538 321 Q N 0.318 120.094 119.800 -0.041 0.000 2.152 321 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 321 Q C 0.254 176.241 176.000 -0.023 0.000 0.985 321 Q CA 1.281 57.066 55.803 -0.029 0.000 0.863 321 Q CB 0.033 28.756 28.738 -0.024 0.000 0.904 321 Q HN 0.720 nan 8.270 nan 0.000 0.422 322 D N -1.144 119.242 120.400 -0.023 0.000 2.313 322 D HA 0.172 4.813 4.640 0.000 0.000 0.239 322 D C 0.240 176.529 176.300 -0.019 0.000 1.142 322 D CA 0.068 54.057 54.000 -0.018 0.000 0.847 322 D CB 1.441 42.232 40.800 -0.015 0.000 1.082 322 D HN 0.131 nan 8.370 nan 0.000 0.480 323 A N 3.204 126.014 122.820 -0.017 0.000 2.070 323 A HA -0.161 4.159 4.320 0.000 0.000 0.220 323 A C 2.084 179.659 177.584 -0.014 0.000 1.159 323 A CA 1.724 53.751 52.037 -0.017 0.000 0.656 323 A CB -0.490 18.502 19.000 -0.014 0.000 0.800 323 A HN 0.647 nan 8.150 nan 0.000 0.453 324 S N 0.278 115.971 115.700 -0.012 0.000 2.419 324 S HA 0.228 4.698 4.470 0.000 0.000 0.233 324 S C 1.298 175.893 174.600 -0.010 0.000 1.016 324 S CA 0.597 58.792 58.200 -0.009 0.000 0.974 324 S CB -0.894 62.302 63.200 -0.006 0.000 0.786 324 S HN 0.971 nan 8.310 nan 0.000 0.492 328 L N 1.198 122.430 121.223 0.016 0.000 2.131 328 L HA 0.048 4.389 4.340 0.000 0.000 0.210 328 L C 2.445 179.350 176.870 0.057 0.000 1.092 328 L CA 2.064 56.925 54.840 0.034 0.000 0.759 328 L CB -0.862 41.211 42.059 0.024 0.000 0.903 328 L HN 0.547 nan 8.230 nan 0.000 0.435 329 G N -0.304 108.512 108.800 0.026 0.000 2.443 329 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 329 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 329 G C 1.662 176.600 174.900 0.063 0.000 1.131 329 G CA 1.129 46.252 45.100 0.037 0.000 0.775 329 G HN 0.457 nan 8.290 nan 0.000 0.547 330 T N -1.926 112.652 114.554 0.040 0.000 3.118 330 T HA 0.137 4.487 4.350 0.000 0.000 0.260 330 T C 1.642 176.361 174.700 0.032 0.000 1.139 330 T CA 1.248 63.367 62.100 0.030 0.000 1.085 330 T CB 0.031 68.908 68.868 0.015 0.000 0.934 330 T HN 0.426 nan 8.240 nan 0.000 0.518 331 E N -0.660 119.571 120.200 0.053 0.000 2.511 331 E HA 0.297 4.647 4.350 0.000 0.000 0.209 331 E C -0.545 176.074 176.600 0.030 0.000 0.986 331 E CA -0.471 55.948 56.400 0.032 0.000 0.974 331 E CB 0.419 30.138 29.700 0.032 0.000 1.030 331 E HN 0.541 nan 8.360 nan 0.000 0.490 332 F N 2.972 122.881 119.950 -0.068 0.000 2.371 332 F HA 0.190 4.717 4.527 0.000 0.000 0.363 332 F C -0.027 175.714 175.800 -0.099 0.000 1.122 332 F CA -0.847 57.092 58.000 -0.101 0.000 1.129 332 F CB 0.636 39.571 39.000 -0.109 0.000 1.173 332 F HN -0.252 nan 8.300 nan 0.000 0.489 333 Q N 6.718 126.210 119.800 -0.514 0.000 2.288 333 Q HA 0.306 4.646 4.340 0.000 0.000 0.258 333 Q C -0.364 175.442 176.000 -0.323 0.000 0.957 333 Q CA -0.210 55.397 55.803 -0.327 0.000 0.919 333 Q CB 1.750 30.308 28.738 -0.301 0.000 1.185 333 Q HN 0.727 nan 8.270 nan 0.000 0.408 334 L N 1.917 123.086 121.223 -0.089 0.000 2.418 334 L HA 0.265 4.605 4.340 0.000 0.000 0.265 334 L C 0.653 177.483 176.870 -0.066 0.000 1.143 334 L CA -0.321 54.511 54.840 -0.013 0.000 0.809 334 L CB 0.505 42.580 42.059 0.026 0.000 1.124 334 L HN 0.398 nan 8.230 nan 0.000 0.456 335 Q N 1.445 121.230 119.800 -0.024 0.000 2.348 335 Q HA 0.412 4.753 4.340 0.000 0.000 0.271 335 Q C -2.400 173.592 176.000 -0.013 0.000 1.067 335 Q CA -2.071 53.721 55.803 -0.017 0.000 0.839 335 Q CB 1.884 30.633 28.738 0.017 0.000 1.354 335 Q HN 0.320 nan 8.270 nan 0.000 0.447 336 P HA -0.109 nan 4.420 nan 0.000 0.264 336 P C -1.148 176.179 177.300 0.046 0.000 1.183 336 P CA 0.787 63.826 63.100 -0.102 0.000 0.763 336 P CB 0.092 31.803 31.700 0.017 0.000 0.807 337 Y N -1.085 119.174 120.300 -0.069 0.000 4.936 337 Y HA -0.240 4.310 4.550 0.000 0.000 0.260 337 Y C 0.661 176.656 175.900 0.158 0.000 0.928 337 Y CA 0.521 58.667 58.100 0.077 0.000 1.869 337 Y CB -2.582 36.008 38.460 0.216 0.000 1.344 337 Y HN 0.357 nan 8.280 nan 0.000 0.521 338 D N 1.224 121.696 120.400 0.121 0.000 2.472 338 D HA 0.292 4.932 4.640 0.000 0.000 0.237 338 D C 0.451 176.885 176.300 0.223 0.000 1.141 338 D CA 0.586 54.694 54.000 0.181 0.000 0.875 338 D CB 0.503 41.386 40.800 0.137 0.000 1.192 338 D HN 0.232 nan 8.370 nan 0.000 0.450 339 I N 1.779 122.527 120.570 0.296 0.000 2.359 339 I HA 0.170 4.340 4.170 0.000 0.000 0.294 339 I C -0.198 176.077 176.117 0.264 0.000 0.987 339 I CA -0.834 60.657 61.300 0.319 0.000 1.225 339 I CB 1.680 39.858 38.000 0.297 0.000 1.366 339 I HN -0.067 nan 8.210 nan 0.000 0.466 340 V N 7.031 127.086 119.914 0.235 0.000 2.394 340 V HA 0.292 4.412 4.120 0.000 0.000 0.282 340 V C -0.948 175.302 176.094 0.260 0.000 1.031 340 V CA -0.594 61.831 62.300 0.209 0.000 0.881 340 V CB 1.195 33.092 31.823 0.123 0.000 0.982 340 V HN 0.504 nan 8.190 nan 0.000 0.451 341 Y N 4.570 124.978 120.300 0.179 0.000 2.406 341 Y HA 0.715 5.265 4.550 0.000 0.000 0.340 341 Y C -0.846 175.195 175.900 0.235 0.000 0.975 341 Y CA -0.799 57.406 58.100 0.176 0.000 1.056 341 Y CB 2.086 40.624 38.460 0.130 0.000 1.210 341 Y HN 0.365 nan 8.280 nan 0.000 0.448 342 V N 5.702 125.160 119.914 -0.759 0.000 2.444 342 V HA 0.363 4.483 4.120 0.000 0.000 0.294 342 V C -0.169 175.525 176.094 -0.666 0.000 1.022 342 V CA -0.687 61.338 62.300 -0.458 0.000 0.850 342 V CB 1.681 33.364 31.823 -0.233 0.000 0.992 342 V HN 0.910 nan 8.190 nan 0.000 0.426 343 T N 1.490 115.917 114.554 -0.213 0.000 2.868 343 T HA 0.375 4.725 4.350 0.000 0.000 0.292 343 T C 0.227 174.927 174.700 -0.000 0.000 1.028 343 T CA -0.463 61.642 62.100 0.009 0.000 1.059 343 T CB 0.899 69.927 68.868 0.267 0.000 0.991 343 T HN 0.572 nan 8.240 nan 0.000 0.531 344 T N 1.858 116.448 114.554 0.060 0.000 2.882 344 T HA 0.572 4.922 4.350 0.000 0.000 0.287 344 T C 0.625 175.363 174.700 0.063 0.000 0.992 344 T CA -0.530 61.600 62.100 0.050 0.000 1.076 344 T CB 0.829 69.738 68.868 0.068 0.000 0.961 344 T HN 0.967 nan 8.240 nan 0.000 0.490 345 A N 4.547 127.395 122.820 0.048 0.000 2.540 345 A HA 0.293 4.613 4.320 0.000 0.000 0.239 345 A C -1.101 176.524 177.584 0.069 0.000 1.061 345 A CA -1.013 51.054 52.037 0.049 0.000 0.758 345 A CB -0.291 18.731 19.000 0.036 0.000 0.991 345 A HN 0.559 nan 8.150 nan 0.000 0.502 346 P HA -0.217 nan 4.420 nan 0.000 0.215 346 P C 1.406 178.775 177.300 0.114 0.000 1.163 346 P CA 1.297 64.446 63.100 0.082 0.000 0.894 346 P CB -0.014 31.715 31.700 0.049 0.000 0.791 347 L N -1.561 119.710 121.223 0.081 0.000 2.131 347 L HA -0.135 4.205 4.340 0.000 0.000 0.210 347 L C 2.335 179.316 176.870 0.185 0.000 1.092 347 L CA 1.113 56.020 54.840 0.111 0.000 0.759 347 L CB -0.838 41.245 42.059 0.039 0.000 0.903 347 L HN -0.104 nan 8.230 nan 0.000 0.435 348 V N -0.210 119.779 119.914 0.125 0.000 2.358 348 V HA -0.228 3.893 4.120 0.000 0.000 0.246 348 V C 2.579 178.743 176.094 0.116 0.000 1.047 348 V CA 1.582 63.946 62.300 0.107 0.000 1.035 348 V CB -0.578 31.286 31.823 0.068 0.000 0.658 348 V HN 0.433 nan 8.190 nan 0.000 0.452 349 R N -0.767 119.808 120.500 0.126 0.000 2.081 349 R HA -0.200 4.140 4.340 0.000 0.000 0.235 349 R C 2.242 178.626 176.300 0.140 0.000 1.131 349 R CA 1.801 57.969 56.100 0.113 0.000 0.960 349 R CB -0.541 29.825 30.300 0.111 0.000 0.856 349 R HN 0.721 nan 8.270 nan 0.000 0.436 350 W N 2.787 124.095 121.300 0.013 0.000 2.317 350 W HA -0.265 4.396 4.660 0.000 0.000 0.318 350 W C 1.438 177.962 176.519 0.008 0.000 1.227 350 W CA 1.884 59.235 57.345 0.010 0.000 1.269 350 W CB -0.516 28.949 29.460 0.008 0.000 1.155 350 W HN 0.086 nan 8.180 nan 0.000 0.484 351 N N 0.556 119.345 118.700 0.148 0.000 2.381 351 N HA -0.149 4.591 4.740 0.000 0.000 0.182 351 N C 1.921 177.392 175.510 -0.065 0.000 1.025 351 N CA 1.350 54.407 53.050 0.012 0.000 0.888 351 N CB -0.417 38.146 38.487 0.127 0.000 0.965 351 N HN 0.144 nan 8.380 nan 0.000 0.438 352 R N -0.749 119.731 120.500 -0.033 0.000 2.148 352 R HA -0.004 4.336 4.340 0.000 0.000 0.227 352 R C 1.697 177.939 176.300 -0.096 0.000 1.103 352 R CA 0.787 56.862 56.100 -0.043 0.000 0.983 352 R CB 0.013 30.308 30.300 -0.007 0.000 0.874 352 R HN 0.123 nan 8.270 nan 0.000 0.451 353 V N 0.774 120.584 119.914 -0.173 0.000 2.273 353 V HA -0.185 3.935 4.120 0.000 0.000 0.242 353 V C 2.165 178.094 176.094 -0.276 0.000 1.035 353 V CA 1.211 63.373 62.300 -0.230 0.000 1.013 353 V CB -0.290 31.349 31.823 -0.306 0.000 0.652 353 V HN 0.169 nan 8.190 nan 0.000 0.452 354 I N 1.711 122.031 120.570 -0.417 0.000 2.194 354 I HA -0.226 3.945 4.170 0.000 0.000 0.246 354 I C 2.718 178.732 176.117 -0.171 0.000 1.093 354 I CA 2.345 63.438 61.300 -0.345 0.000 1.355 354 I CB -1.565 36.197 38.000 -0.397 0.000 1.046 354 I HN 0.548 nan 8.210 nan 0.000 0.413 355 S N 0.259 115.883 115.700 -0.126 0.000 2.474 355 S HA -0.150 4.320 4.470 0.000 0.000 0.235 355 S C 1.595 176.158 174.600 -0.062 0.000 0.997 355 S CA 0.644 58.803 58.200 -0.069 0.000 0.949 355 S CB -0.247 62.927 63.200 -0.043 0.000 0.766 355 S HN 0.433 nan 8.310 nan 0.000 0.517 356 Q N 0.377 120.130 119.800 -0.079 0.000 2.425 356 Q HA 0.377 4.717 4.340 0.000 0.000 0.204 356 Q C 1.662 177.624 176.000 -0.062 0.000 0.933 356 Q CA 0.385 56.151 55.803 -0.062 0.000 0.939 356 Q CB -0.143 28.556 28.738 -0.064 0.000 1.044 356 Q HN 0.583 nan 8.270 nan 0.000 0.513 357 L N -0.694 120.483 121.223 -0.077 0.000 2.500 357 L HA 0.035 4.375 4.340 0.000 0.000 0.219 357 L C 2.068 178.909 176.870 -0.048 0.000 1.057 357 L CA 0.265 55.064 54.840 -0.068 0.000 0.854 357 L CB -0.096 41.906 42.059 -0.095 0.000 1.078 357 L HN 0.002 nan 8.230 nan 0.000 0.480 358 V N -2.221 117.664 119.914 -0.048 0.000 2.407 358 V HA -0.060 4.060 4.120 0.000 0.000 0.248 358 V C -0.416 175.664 176.094 -0.023 0.000 1.055 358 V CA 1.007 63.287 62.300 -0.033 0.000 1.049 358 V CB -2.123 29.681 31.823 -0.031 0.000 0.662 358 V HN 0.244 nan 8.190 nan 0.000 0.455 359 P HA -0.074 nan 4.420 nan 0.000 0.218 359 P C 1.860 179.158 177.300 -0.004 0.000 1.148 359 P CA 2.077 65.171 63.100 -0.011 0.000 0.822 359 P CB -0.283 31.410 31.700 -0.011 0.000 0.784 360 T N -0.383 114.166 114.554 -0.009 0.000 2.770 360 T HA -0.084 4.267 4.350 0.000 0.000 0.263 360 T C 1.698 176.403 174.700 0.007 0.000 1.039 360 T CA 0.904 63.002 62.100 -0.003 0.000 1.142 360 T CB -0.684 68.177 68.868 -0.011 0.000 0.868 360 T HN -0.068 nan 8.240 nan 0.000 0.435 361 I N 1.905 122.476 120.570 0.002 0.000 2.118 361 I HA -0.176 3.995 4.170 0.000 0.000 0.241 361 I C 2.785 178.924 176.117 0.037 0.000 1.070 361 I CA 1.568 62.876 61.300 0.014 0.000 1.327 361 I CB -1.639 36.360 38.000 -0.003 0.000 1.034 361 I HN 0.298 nan 8.210 nan 0.000 0.405 362 S N 0.849 116.558 115.700 0.015 0.000 2.383 362 S HA -0.087 4.383 4.470 0.000 0.000 0.227 362 S C 2.197 176.842 174.600 0.075 0.000 1.026 362 S CA 1.394 59.608 58.200 0.024 0.000 0.981 362 S CB -0.690 62.503 63.200 -0.013 0.000 0.818 362 S HN 0.484 nan 8.310 nan 0.000 0.472 363 G N 0.893 109.721 108.800 0.048 0.000 2.402 363 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 363 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 363 G C 1.487 176.417 174.900 0.050 0.000 1.162 363 G CA 1.000 46.127 45.100 0.045 0.000 0.777 363 G HN 0.476 nan 8.290 nan 0.000 0.539 364 V N 0.601 120.545 119.914 0.049 0.000 2.407 364 V HA -0.204 3.916 4.120 0.000 0.000 0.248 364 V C 2.482 178.605 176.094 0.048 0.000 1.055 364 V CA 2.006 64.329 62.300 0.037 0.000 1.049 364 V CB -0.575 31.266 31.823 0.030 0.000 0.662 364 V HN 0.574 nan 8.190 nan 0.000 0.455 365 H N 0.303 119.365 119.070 -0.013 0.000 2.321 365 H HA -0.095 4.461 4.556 0.000 0.000 0.300 365 H C 0.874 176.189 175.328 -0.021 0.000 1.087 365 H CA 1.649 57.687 56.048 -0.017 0.000 1.319 365 H CB -0.022 29.733 29.762 -0.011 0.000 1.379 365 H HN 0.400 nan 8.280 nan 0.000 0.501 369 E N 1.502 121.532 120.200 -0.283 0.000 2.110 369 E HA -0.138 4.212 4.350 0.000 0.000 0.193 369 E C 2.352 178.710 176.600 -0.403 0.000 0.988 369 E CA 1.858 58.014 56.400 -0.407 0.000 0.804 369 E CB -0.088 29.391 29.700 -0.369 0.000 0.745 369 E HN 0.637 nan 8.360 nan 0.000 0.458 370 T N -0.712 113.771 114.554 -0.118 0.000 2.812 370 T HA -0.071 4.279 4.350 0.000 0.000 0.264 370 T C 2.143 176.861 174.700 0.030 0.000 1.042 370 T CA 0.968 63.109 62.100 0.070 0.000 1.140 370 T CB -0.364 68.574 68.868 0.117 0.000 0.870 370 T HN -0.034 nan 8.240 nan 0.000 0.445 371 V N 1.634 121.531 119.914 -0.029 0.000 2.392 371 V HA -0.124 3.996 4.120 0.000 0.000 0.249 371 V C 2.990 179.061 176.094 -0.039 0.000 1.059 371 V CA 2.223 64.509 62.300 -0.022 0.000 1.051 371 V CB -0.851 30.951 31.823 -0.034 0.000 0.658 371 V HN 0.503 nan 8.190 nan 0.000 0.455 372 R N -1.251 119.179 120.500 -0.116 0.000 2.081 372 R HA -0.185 4.156 4.340 0.000 0.000 0.235 372 R C 2.385 178.637 176.300 -0.080 0.000 1.131 372 R CA 1.872 57.886 56.100 -0.144 0.000 0.960 372 R CB -0.317 29.826 30.300 -0.262 0.000 0.856 372 R HN 0.508 nan 8.270 nan 0.000 0.436 373 Y N 0.682 120.968 120.300 -0.023 0.000 2.128 373 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 373 Y C 2.154 178.047 175.900 -0.013 0.000 1.154 373 Y CA 1.240 59.331 58.100 -0.016 0.000 1.149 373 Y CB -0.408 38.043 38.460 -0.015 0.000 0.976 373 Y HN 0.058 nan 8.280 nan 0.000 0.505 374 I N -0.082 120.582 120.570 0.157 0.000 2.142 374 I HA -0.315 3.855 4.170 0.000 0.000 0.240 374 I C 2.478 178.625 176.117 0.051 0.000 1.078 374 I CA 1.619 62.969 61.300 0.083 0.000 1.343 374 I CB -0.418 37.616 38.000 0.058 0.000 1.046 374 I HN 0.072 nan 8.210 nan 0.000 0.405 375 K N 1.190 121.610 120.400 0.033 0.000 2.211 375 K HA -0.144 4.176 4.320 0.000 0.000 0.204 375 K C 0.244 176.859 176.600 0.025 0.000 1.047 375 K CA 0.781 57.078 56.287 0.017 0.000 0.935 375 K CB 0.182 32.681 32.500 -0.001 0.000 0.728 375 K HN 0.195 nan 8.250 nan 0.000 0.452 376 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 0.058 0.000 0.921 376 R CB 0.000 30.327 30.300 0.046 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535