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 1hg0_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADKLPNIVIL ATGGTIAGSA ATGTQTTGYK AGALGVDTLI NAVPEVKKLA DATA SEQUENCE NVKGEQFSNM ASENMTGDVV LKLSQRVNEL LARDDVDGVV ITHGTDTVEE DATA SEQUENCE SAYFLHLTVK SDKPVVFVAA MRPATAISAD GPMNLLEAVR VAGDKQSRGR DATA SEQUENCE GVMVVINDRI GSARYITKTN ASTLDTFRAN EEGYLGVIIG NRIYYQNRID DATA SEQUENCE KLHTTRSVFD VRGLTSLPKV DILYGYQDDP EYLYDAAIQH GVKGIVYAGM DATA SEQUENCE GAGSVSVRGI AGMRKALEKG VVVMRSTRTG NGIVPPDEEL PGLVSDSLNP DATA SEQUENCE AHARILLMLA LTRTSDPKVI QEYFHTY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N -1.142 119.257 120.400 -0.001 0.000 2.705 2 D HA -0.221 4.348 4.640 -0.117 0.000 0.187 2 D C 0.543 176.842 176.300 -0.002 0.000 1.015 2 D CA 2.802 56.801 54.000 -0.002 0.000 1.030 2 D CB -0.932 39.867 40.800 -0.002 0.000 1.100 2 D HN 1.255 nan 8.370 nan 0.000 0.439 3 K N -1.812 118.588 120.400 -0.002 0.000 3.553 3 K HA -0.209 4.040 4.320 -0.117 0.000 0.303 3 K C -0.117 176.482 176.600 -0.002 0.000 1.327 3 K CA 1.224 57.511 56.287 -0.002 0.000 0.983 3 K CB -1.186 31.313 32.500 -0.002 0.000 1.275 3 K HN 0.451 nan 8.250 nan 0.000 0.453 4 L N 2.365 123.587 121.223 -0.002 0.000 2.350 4 L HA 0.337 4.607 4.340 -0.117 0.000 0.275 4 L C -1.767 175.102 176.870 -0.002 0.000 1.099 4 L CA -1.905 52.934 54.840 -0.002 0.000 0.808 4 L CB 0.602 42.660 42.059 -0.003 0.000 1.149 4 L HN -0.016 nan 8.230 nan 0.000 0.442 5 P HA 0.036 nan 4.420 nan 0.000 0.271 5 P C -1.333 175.966 177.300 -0.002 0.000 1.218 5 P CA -0.430 62.670 63.100 -0.001 0.000 0.780 5 P CB 0.608 32.309 31.700 0.001 0.000 0.901 6 N N 2.871 121.570 118.700 -0.003 0.000 2.437 6 N HA 0.250 4.919 4.740 -0.117 0.000 0.243 6 N C -0.272 175.234 175.510 -0.006 0.000 1.041 6 N CA -0.197 52.851 53.050 -0.004 0.000 0.940 6 N CB 0.516 39.001 38.487 -0.003 0.000 1.133 6 N HN 0.306 nan 8.380 nan 0.000 0.506 7 I N 2.297 122.862 120.570 -0.008 0.000 2.404 7 I HA 0.346 4.446 4.170 -0.117 0.000 0.293 7 I C 0.216 176.324 176.117 -0.016 0.000 0.992 7 I CA -0.894 60.398 61.300 -0.013 0.000 1.149 7 I CB 1.719 39.710 38.000 -0.014 0.000 1.315 7 I HN -0.003 nan 8.210 nan 0.000 0.446 8 V N 6.992 126.893 119.914 -0.022 0.000 2.398 8 V HA 0.443 4.493 4.120 -0.117 0.000 0.286 8 V C 0.244 176.316 176.094 -0.037 0.000 1.026 8 V CA -0.562 61.724 62.300 -0.023 0.000 0.868 8 V CB 2.052 33.863 31.823 -0.021 0.000 0.982 8 V HN 0.420 nan 8.190 nan 0.000 0.443 9 I N 5.777 126.328 120.570 -0.031 0.000 2.307 9 I HA 0.311 4.411 4.170 -0.117 0.000 0.289 9 I C -0.700 175.395 176.117 -0.036 0.000 1.021 9 I CA -0.532 60.743 61.300 -0.042 0.000 1.224 9 I CB 1.422 39.405 38.000 -0.029 0.000 1.376 9 I HN 0.349 nan 8.210 nan 0.000 0.470 10 L N 7.004 128.187 121.223 -0.066 0.000 2.262 10 L HA 0.551 4.821 4.340 -0.117 0.000 0.288 10 L C 0.271 177.120 176.870 -0.035 0.000 1.035 10 L CA -0.143 54.669 54.840 -0.047 0.000 0.820 10 L CB 1.073 43.061 42.059 -0.119 0.000 1.204 10 L HN 0.655 nan 8.230 nan 0.000 0.424 11 A N 2.507 125.344 122.820 0.029 0.000 2.301 11 A HA 0.558 4.808 4.320 -0.117 0.000 0.298 11 A C 0.861 178.502 177.584 0.096 0.000 1.185 11 A CA 0.266 52.327 52.037 0.039 0.000 0.830 11 A CB 0.350 19.370 19.000 0.032 0.000 1.112 11 A HN 0.842 nan 8.150 nan 0.000 0.508 12 T N -0.692 113.903 114.554 0.069 0.000 2.975 12 T HA 0.538 4.818 4.350 -0.117 0.000 0.257 12 T C 0.954 175.663 174.700 0.014 0.000 1.003 12 T CA 1.042 63.197 62.100 0.093 0.000 0.932 12 T CB -0.068 68.836 68.868 0.060 0.000 1.087 12 T HN 2.415 nan 8.240 nan 0.000 0.512 13 G N 0.054 108.856 108.800 0.003 0.000 2.255 13 G HA2 0.450 4.340 3.960 -0.117 0.000 0.216 13 G HA3 0.450 4.340 3.960 -0.117 0.000 0.216 13 G C 0.112 175.014 174.900 0.003 0.000 1.307 13 G CA -0.059 45.040 45.100 -0.002 0.000 1.162 13 G HN 1.867 nan 8.290 nan 0.000 0.494 14 G N -2.983 105.828 108.800 0.017 0.000 2.661 14 G HA2 0.306 4.195 3.960 -0.117 0.000 0.685 14 G HA3 0.306 4.195 3.960 -0.117 0.000 0.685 14 G C 0.778 175.716 174.900 0.063 0.000 1.298 14 G CA 0.649 45.782 45.100 0.055 0.000 0.855 14 G HN 1.851 nan 8.290 nan 0.000 0.560 15 T N 0.358 114.952 114.554 0.066 0.000 2.881 15 T HA -0.090 4.190 4.350 -0.117 0.000 0.270 15 T C 2.391 177.033 174.700 -0.096 0.000 1.068 15 T CA 1.547 63.607 62.100 -0.067 0.000 1.131 15 T CB -0.151 68.621 68.868 -0.161 0.000 0.871 15 T HN 0.623 nan 8.240 nan 0.000 0.479 16 I N 0.506 121.061 120.570 -0.025 0.000 2.700 16 I HA -0.050 4.050 4.170 -0.117 0.000 0.261 16 I C 1.711 177.815 176.117 -0.022 0.000 1.219 16 I CA 0.712 61.998 61.300 -0.023 0.000 1.463 16 I CB -0.114 37.891 38.000 0.007 0.000 1.092 16 I HN 0.178 nan 8.210 nan 0.000 0.452 17 A N 0.048 122.862 122.820 -0.011 0.000 2.571 17 A HA 0.479 4.729 4.320 -0.117 0.000 0.274 17 A C 0.893 178.481 177.584 0.005 0.000 1.196 17 A CA 0.083 52.119 52.037 -0.001 0.000 0.957 17 A CB -0.384 18.624 19.000 0.012 0.000 1.150 17 A HN 0.369 nan 8.150 nan 0.000 0.539 18 G N -0.369 108.418 108.800 -0.022 0.000 2.503 18 G HA2 0.449 4.339 3.960 -0.117 0.000 0.257 18 G HA3 0.449 4.339 3.960 -0.117 0.000 0.257 18 G C -0.215 174.682 174.900 -0.004 0.000 1.214 18 G CA 0.232 45.335 45.100 0.005 0.000 0.839 18 G HN 0.396 nan 8.290 nan 0.000 0.559 19 S N -0.611 115.133 115.700 0.074 0.000 2.571 19 S HA 0.749 5.149 4.470 -0.117 0.000 0.284 19 S C -0.225 174.444 174.600 0.114 0.000 1.128 19 S CA -0.083 58.153 58.200 0.060 0.000 0.970 19 S CB 1.311 64.537 63.200 0.043 0.000 1.039 19 S HN 1.399 nan 8.310 nan 0.000 0.485 20 A N 2.743 125.618 122.820 0.092 0.000 2.430 20 A HA 0.899 5.148 4.320 -0.117 0.000 0.300 20 A C 1.032 178.652 177.584 0.060 0.000 1.124 20 A CA -0.142 51.959 52.037 0.108 0.000 0.766 20 A CB 0.783 19.870 19.000 0.145 0.000 1.328 20 A HN 1.356 nan 8.150 nan 0.000 0.424 21 A N 0.276 123.127 122.820 0.051 0.000 1.865 21 A HA 0.191 4.441 4.320 -0.117 0.000 0.217 21 A C 1.496 179.096 177.584 0.027 0.000 1.191 21 A CA 2.486 54.542 52.037 0.033 0.000 0.623 21 A CB -1.039 17.977 19.000 0.026 0.000 0.826 21 A HN 1.709 nan 8.150 nan 0.000 0.444 22 T N -5.439 109.133 114.554 0.031 0.000 2.938 22 T HA 0.558 4.838 4.350 -0.117 0.000 0.285 22 T C 1.105 175.819 174.700 0.024 0.000 1.028 22 T CA 0.043 62.157 62.100 0.023 0.000 1.005 22 T CB 1.492 70.373 68.868 0.021 0.000 1.157 22 T HN 0.360 nan 8.240 nan 0.000 0.550 23 G N -0.098 108.711 108.800 0.016 0.000 2.511 23 G HA2 0.003 3.892 3.960 -0.117 0.000 0.217 23 G HA3 0.003 3.892 3.960 -0.117 0.000 0.217 23 G C 1.335 176.244 174.900 0.015 0.000 1.133 23 G CA 0.828 45.935 45.100 0.012 0.000 0.792 23 G HN 0.963 nan 8.290 nan 0.000 0.539 24 T N -2.010 112.555 114.554 0.018 0.000 3.148 24 T HA 0.198 4.477 4.350 -0.117 0.000 0.253 24 T C 0.974 175.693 174.700 0.032 0.000 1.134 24 T CA -0.048 62.064 62.100 0.021 0.000 1.051 24 T CB 0.146 69.025 68.868 0.017 0.000 0.959 24 T HN 0.264 nan 8.240 nan 0.000 0.525 25 Q N 2.352 122.177 119.800 0.042 0.000 2.406 25 Q HA 0.258 4.528 4.340 -0.117 0.000 0.242 25 Q C 0.644 176.702 176.000 0.097 0.000 1.036 25 Q CA -0.255 55.590 55.803 0.071 0.000 0.904 25 Q CB 0.548 29.334 28.738 0.080 0.000 1.244 25 Q HN 0.543 nan 8.270 nan 0.000 0.478 26 T N -1.467 113.150 114.554 0.106 0.000 3.069 26 T HA 0.117 4.396 4.350 -0.117 0.000 0.252 26 T C 0.485 175.352 174.700 0.278 0.000 1.053 26 T CA 0.205 62.374 62.100 0.114 0.000 0.964 26 T CB 0.232 69.138 68.868 0.064 0.000 1.005 26 T HN 0.538 nan 8.240 nan 0.000 0.532 27 T N -2.348 112.372 114.554 0.277 0.000 2.916 27 T HA 0.609 4.889 4.350 -0.117 0.000 0.305 27 T C 0.659 175.393 174.700 0.056 0.000 1.119 27 T CA -0.213 62.018 62.100 0.219 0.000 1.008 27 T CB 1.421 70.341 68.868 0.087 0.000 1.129 27 T HN 0.816 nan 8.240 nan 0.000 0.480 28 G N 1.220 109.882 108.800 -0.230 0.000 2.171 28 G HA2 -0.165 3.724 3.960 -0.117 0.000 0.238 28 G HA3 -0.165 3.724 3.960 -0.117 0.000 0.238 28 G C -0.207 174.600 174.900 -0.156 0.000 1.039 28 G CA 0.429 45.408 45.100 -0.202 0.000 0.759 28 G HN 1.301 nan 8.290 nan 0.000 0.501 29 Y N -1.751 118.552 120.300 0.006 0.000 2.564 29 Y HA 0.896 5.374 4.550 -0.119 0.000 0.347 29 Y C 0.542 176.445 175.900 0.005 0.000 1.284 29 Y CA -1.830 56.274 58.100 0.006 0.000 1.449 29 Y CB 0.720 39.185 38.460 0.010 0.000 1.606 29 Y HN -0.000 nan 8.280 nan 0.000 0.594 30 K N 0.779 121.338 120.400 0.266 0.000 2.507 30 K HA 0.647 4.897 4.320 -0.117 0.000 0.253 30 K C -1.052 175.685 176.600 0.229 0.000 0.969 30 K CA -0.538 55.840 56.287 0.150 0.000 0.908 30 K CB 0.880 33.430 32.500 0.083 0.000 1.127 30 K HN 0.859 nan 8.250 nan 0.000 0.437 31 A N 2.366 125.327 122.820 0.234 0.000 2.450 31 A HA 0.496 4.746 4.320 -0.117 0.000 0.255 31 A C 0.884 178.525 177.584 0.095 0.000 1.096 31 A CA 0.551 52.709 52.037 0.201 0.000 0.778 31 A CB -0.324 18.795 19.000 0.198 0.000 1.031 31 A HN 1.112 nan 8.150 nan 0.000 0.494 32 G N 0.724 109.564 108.800 0.067 0.000 2.289 32 G HA2 0.133 4.023 3.960 -0.117 0.000 0.280 32 G HA3 0.133 4.023 3.960 -0.117 0.000 0.280 32 G C 0.645 175.564 174.900 0.032 0.000 1.089 32 G CA 0.519 45.641 45.100 0.036 0.000 0.939 32 G HN 1.970 nan 8.290 nan 0.000 0.499 33 A N -0.951 121.892 122.820 0.038 0.000 2.140 33 A HA 0.682 4.931 4.320 -0.117 0.000 0.209 33 A C 1.050 178.645 177.584 0.019 0.000 1.181 33 A CA 0.737 52.792 52.037 0.031 0.000 0.824 33 A CB 0.299 19.325 19.000 0.043 0.000 0.879 33 A HN 0.531 nan 8.150 nan 0.000 0.480 34 L N -0.656 120.576 121.223 0.016 0.000 2.352 34 L HA 0.622 4.891 4.340 -0.117 0.000 0.269 34 L C 0.875 177.750 176.870 0.008 0.000 1.034 34 L CA -0.123 54.723 54.840 0.009 0.000 0.806 34 L CB 0.457 42.519 42.059 0.006 0.000 1.244 34 L HN 0.199 nan 8.230 nan 0.000 0.447 35 G N -0.281 108.522 108.800 0.005 0.000 2.502 35 G HA2 0.391 4.281 3.960 -0.117 0.000 0.305 35 G HA3 0.391 4.281 3.960 -0.117 0.000 0.305 35 G C 0.787 175.690 174.900 0.005 0.000 1.190 35 G CA -0.315 44.788 45.100 0.005 0.000 0.933 35 G HN 0.443 nan 8.290 nan 0.000 0.503 36 V N -0.194 119.724 119.914 0.007 0.000 2.515 36 V HA -0.104 3.946 4.120 -0.117 0.000 0.250 36 V C 2.058 178.153 176.094 0.002 0.000 1.058 36 V CA 2.496 64.799 62.300 0.005 0.000 1.064 36 V CB -0.477 31.351 31.823 0.009 0.000 0.675 36 V HN 0.695 nan 8.190 nan 0.000 0.461 37 D N -0.511 119.891 120.400 0.002 0.000 2.178 37 D HA -0.129 4.441 4.640 -0.117 0.000 0.202 37 D C 2.138 178.437 176.300 -0.001 0.000 0.974 37 D CA 1.866 55.866 54.000 -0.000 0.000 0.841 37 D CB -0.137 40.663 40.800 0.000 0.000 0.953 37 D HN 0.468 nan 8.370 nan 0.000 0.478 38 T N 1.298 115.852 114.554 -0.001 0.000 2.821 38 T HA -0.095 4.185 4.350 -0.117 0.000 0.267 38 T C 2.011 176.709 174.700 -0.003 0.000 1.046 38 T CA 0.435 62.534 62.100 -0.001 0.000 1.139 38 T CB -0.049 68.819 68.868 -0.000 0.000 0.871 38 T HN -0.010 nan 8.240 nan 0.000 0.454 39 L N 0.672 121.893 121.223 -0.003 0.000 2.027 39 L HA 0.077 4.347 4.340 -0.117 0.000 0.206 39 L C 2.298 179.164 176.870 -0.006 0.000 1.074 39 L CA 1.384 56.220 54.840 -0.005 0.000 0.745 39 L CB -0.795 41.261 42.059 -0.005 0.000 0.898 39 L HN 0.292 nan 8.230 nan 0.000 0.433 40 I N -0.385 120.182 120.570 -0.006 0.000 2.179 40 I HA -0.296 3.804 4.170 -0.117 0.000 0.242 40 I C 1.926 178.039 176.117 -0.006 0.000 1.088 40 I CA 1.103 62.399 61.300 -0.006 0.000 1.357 40 I CB -0.438 37.559 38.000 -0.005 0.000 1.051 40 I HN 0.353 nan 8.210 nan 0.000 0.409 41 N N 1.141 119.839 118.700 -0.004 0.000 2.381 41 N HA -0.079 4.591 4.740 -0.117 0.000 0.182 41 N C 1.798 177.305 175.510 -0.005 0.000 1.025 41 N CA 1.300 54.347 53.050 -0.004 0.000 0.888 41 N CB -0.188 38.297 38.487 -0.003 0.000 0.965 41 N HN 0.364 nan 8.380 nan 0.000 0.438 42 A N 0.153 122.970 122.820 -0.005 0.000 1.968 42 A HA 0.016 4.266 4.320 -0.117 0.000 0.217 42 A C 1.241 178.821 177.584 -0.007 0.000 1.169 42 A CA 0.712 52.745 52.037 -0.006 0.000 0.638 42 A CB 0.150 19.146 19.000 -0.007 0.000 0.812 42 A HN 0.111 nan 8.150 nan 0.000 0.446 43 V N 1.615 121.525 119.914 -0.007 0.000 2.313 43 V HA 0.292 4.341 4.120 -0.117 0.000 0.262 43 V C -2.131 173.959 176.094 -0.007 0.000 1.011 43 V CA -1.442 60.854 62.300 -0.008 0.000 0.858 43 V CB 1.522 33.340 31.823 -0.009 0.000 1.104 43 V HN 0.274 nan 8.190 nan 0.000 0.456 44 P HA -0.089 nan 4.420 nan 0.000 0.228 44 P C 0.909 178.205 177.300 -0.006 0.000 1.151 44 P CA 0.853 63.950 63.100 -0.006 0.000 0.770 44 P CB 0.572 32.269 31.700 -0.005 0.000 0.786 45 E N 0.291 120.487 120.200 -0.006 0.000 2.265 45 E HA -0.124 4.156 4.350 -0.117 0.000 0.196 45 E C 2.017 178.613 176.600 -0.007 0.000 0.996 45 E CA 1.045 57.441 56.400 -0.006 0.000 0.832 45 E CB -1.244 28.452 29.700 -0.007 0.000 0.756 45 E HN 0.260 nan 8.360 nan 0.000 0.491 46 V N -0.671 119.239 119.914 -0.008 0.000 2.490 46 V HA -0.244 3.806 4.120 -0.117 0.000 0.250 46 V C 1.624 177.713 176.094 -0.008 0.000 1.061 46 V CA 1.599 63.894 62.300 -0.009 0.000 1.064 46 V CB -0.448 31.369 31.823 -0.010 0.000 0.670 46 V HN 0.108 nan 8.190 nan 0.000 0.461 47 K N 0.339 120.735 120.400 -0.007 0.000 2.442 47 K HA -0.070 4.180 4.320 -0.117 0.000 0.198 47 K C 1.864 178.460 176.600 -0.005 0.000 1.042 47 K CA 1.127 57.411 56.287 -0.006 0.000 0.958 47 K CB -0.143 32.354 32.500 -0.005 0.000 0.766 47 K HN 0.403 nan 8.250 nan 0.000 0.474 48 K N 0.390 120.787 120.400 -0.006 0.000 2.361 48 K HA 0.114 4.364 4.320 -0.117 0.000 0.196 48 K C 1.536 178.133 176.600 -0.006 0.000 1.039 48 K CA 0.453 56.737 56.287 -0.005 0.000 1.001 48 K CB 0.294 32.791 32.500 -0.005 0.000 0.795 48 K HN 0.053 nan 8.250 nan 0.000 0.495 49 L N -0.821 120.398 121.223 -0.007 0.000 2.354 49 L HA 0.323 4.593 4.340 -0.117 0.000 0.212 49 L C 0.568 177.434 176.870 -0.006 0.000 1.091 49 L CA -0.019 54.817 54.840 -0.007 0.000 0.828 49 L CB 0.090 42.144 42.059 -0.008 0.000 0.973 49 L HN 0.037 nan 8.230 nan 0.000 0.461 50 A N -0.792 122.024 122.820 -0.006 0.000 2.544 50 A HA 0.410 4.660 4.320 -0.117 0.000 0.291 50 A C -1.389 176.192 177.584 -0.005 0.000 1.055 50 A CA -0.752 51.282 52.037 -0.005 0.000 0.651 50 A CB 0.664 19.661 19.000 -0.005 0.000 1.296 50 A HN 0.024 nan 8.150 nan 0.000 0.431 51 N N 1.238 119.936 118.700 -0.005 0.000 2.415 51 N HA 0.392 5.062 4.740 -0.117 0.000 0.246 51 N C -0.107 175.400 175.510 -0.005 0.000 1.078 51 N CA 0.148 53.196 53.050 -0.004 0.000 0.942 51 N CB 1.271 39.756 38.487 -0.003 0.000 1.140 51 N HN 0.885 nan 8.380 nan 0.000 0.501 52 V N -0.117 119.793 119.914 -0.006 0.000 2.532 52 V HA 0.554 4.603 4.120 -0.117 0.000 0.295 52 V C 0.104 176.194 176.094 -0.006 0.000 1.041 52 V CA -0.709 61.586 62.300 -0.008 0.000 0.926 52 V CB 1.757 33.575 31.823 -0.009 0.000 0.992 52 V HN 0.341 nan 8.190 nan 0.000 0.457 53 K N 2.689 123.085 120.400 -0.007 0.000 2.397 53 K HA 0.685 4.935 4.320 -0.117 0.000 0.253 53 K C -0.043 176.554 176.600 -0.004 0.000 0.932 53 K CA -0.361 55.924 56.287 -0.004 0.000 0.795 53 K CB 2.171 34.670 32.500 -0.002 0.000 1.159 53 K HN 1.130 nan 8.250 nan 0.000 0.424 54 G N 1.639 110.439 108.800 -0.001 0.000 2.389 54 G HA2 0.371 4.261 3.960 -0.117 0.000 0.328 54 G HA3 0.371 4.261 3.960 -0.117 0.000 0.328 54 G C -1.185 173.721 174.900 0.010 0.000 1.133 54 G CA -0.173 44.928 45.100 0.002 0.000 0.891 54 G HN 0.599 nan 8.290 nan 0.000 0.485 55 E N 0.484 120.696 120.200 0.019 0.000 2.287 55 E HA 0.215 4.494 4.350 -0.117 0.000 0.274 55 E C -1.153 175.483 176.600 0.060 0.000 0.896 55 E CA -0.685 55.738 56.400 0.038 0.000 0.788 55 E CB 1.788 31.517 29.700 0.049 0.000 1.244 55 E HN 0.305 nan 8.360 nan 0.000 0.408 56 Q N 4.612 124.442 119.800 0.050 0.000 2.472 56 Q HA 0.159 4.428 4.340 -0.117 0.000 0.227 56 Q C -0.173 175.873 176.000 0.077 0.000 1.156 56 Q CA 0.041 55.876 55.803 0.054 0.000 0.924 56 Q CB -0.005 28.743 28.738 0.017 0.000 1.354 56 Q HN 0.688 nan 8.270 nan 0.000 0.525 57 F N 1.806 121.743 119.950 -0.021 0.000 2.186 57 F HA -0.014 4.510 4.527 -0.005 0.000 0.299 57 F C 0.508 176.297 175.800 -0.019 0.000 1.090 57 F CA 1.233 59.222 58.000 -0.018 0.000 1.307 57 F CB 0.381 39.369 39.000 -0.019 0.000 1.019 57 F HN 0.546 nan 8.300 nan 0.000 0.489 58 S N -1.350 114.386 115.700 0.060 0.000 2.669 58 S HA 0.334 4.733 4.470 -0.117 0.000 0.266 58 S C -1.438 173.177 174.600 0.025 0.000 1.149 58 S CA -1.033 57.151 58.200 -0.028 0.000 0.842 58 S CB 1.254 64.440 63.200 -0.023 0.000 1.160 58 S HN 0.099 nan 8.310 nan 0.000 0.487 59 N N 0.703 119.403 118.700 0.001 0.000 2.839 59 N HA 0.472 5.142 4.740 -0.117 0.000 0.230 59 N C -1.089 174.419 175.510 -0.003 0.000 1.388 59 N CA -0.107 52.946 53.050 0.004 0.000 0.747 59 N CB 0.901 39.390 38.487 0.003 0.000 1.411 59 N HN 0.904 nan 8.380 nan 0.000 0.556 60 M N -0.269 119.326 119.600 -0.009 0.000 2.667 60 M HA 0.857 5.266 4.480 -0.117 0.000 0.286 60 M C -0.814 175.476 176.300 -0.016 0.000 1.270 60 M CA -1.165 54.128 55.300 -0.011 0.000 0.826 60 M CB 1.560 34.150 32.600 -0.016 0.000 1.743 60 M HN 0.067 nan 8.290 nan 0.000 0.460 61 A N 1.112 123.931 122.820 -0.002 0.000 2.401 61 A HA 0.465 4.715 4.320 -0.117 0.000 0.259 61 A C 1.059 178.636 177.584 -0.011 0.000 1.103 61 A CA -0.031 52.014 52.037 0.014 0.000 0.789 61 A CB 0.218 19.233 19.000 0.025 0.000 1.035 61 A HN 1.091 nan 8.150 nan 0.000 0.491 62 S N 1.432 117.124 115.700 -0.013 0.000 2.440 62 S HA -0.186 4.213 4.470 -0.117 0.000 0.238 62 S C 1.331 175.961 174.600 0.050 0.000 1.010 62 S CA 1.369 59.561 58.200 -0.013 0.000 0.972 62 S CB -0.362 62.898 63.200 0.100 0.000 0.774 62 S HN 0.839 nan 8.310 nan 0.000 0.501 63 E N 1.613 121.839 120.200 0.043 0.000 2.333 63 E HA -0.124 4.156 4.350 -0.117 0.000 0.198 63 E C 0.813 177.424 176.600 0.018 0.000 1.007 63 E CA 0.823 57.243 56.400 0.033 0.000 0.845 63 E CB -0.552 29.159 29.700 0.020 0.000 0.766 63 E HN 0.569 nan 8.360 nan 0.000 0.507 64 N N 0.335 119.041 118.700 0.010 0.000 2.236 64 N HA 0.069 4.738 4.740 -0.117 0.000 0.196 64 N C 0.112 175.625 175.510 0.005 0.000 1.114 64 N CA -0.144 52.908 53.050 0.003 0.000 0.859 64 N CB 0.141 38.625 38.487 -0.004 0.000 0.982 64 N HN 0.170 nan 8.380 nan 0.000 0.493 65 M N 1.881 121.489 119.600 0.014 0.000 2.238 65 M HA 0.022 4.432 4.480 -0.117 0.000 0.350 65 M C 0.222 176.532 176.300 0.017 0.000 1.321 65 M CA 0.100 55.415 55.300 0.025 0.000 1.097 65 M CB 0.285 32.924 32.600 0.064 0.000 1.713 65 M HN 0.101 nan 8.290 nan 0.000 0.455 66 T N 1.627 116.183 114.554 0.004 0.000 2.942 66 T HA 0.676 4.956 4.350 -0.117 0.000 0.289 66 T C 1.037 175.701 174.700 -0.060 0.000 1.044 66 T CA -0.566 61.523 62.100 -0.018 0.000 1.023 66 T CB 1.356 70.217 68.868 -0.012 0.000 1.123 66 T HN 0.698 nan 8.240 nan 0.000 0.512 67 G N 1.080 109.832 108.800 -0.080 0.000 2.440 67 G HA2 -0.255 3.634 3.960 -0.117 0.000 0.218 67 G HA3 -0.255 3.634 3.960 -0.117 0.000 0.218 67 G C 1.236 176.040 174.900 -0.161 0.000 1.154 67 G CA 1.180 46.183 45.100 -0.160 0.000 0.767 67 G HN 0.970 nan 8.290 nan 0.000 0.552 68 D N 0.626 120.984 120.400 -0.069 0.000 2.144 68 D HA -0.105 4.465 4.640 -0.117 0.000 0.199 68 D C 2.445 178.734 176.300 -0.019 0.000 0.984 68 D CA 1.196 55.175 54.000 -0.035 0.000 0.834 68 D CB -0.628 40.166 40.800 -0.008 0.000 0.955 68 D HN 0.284 nan 8.370 nan 0.000 0.465 69 V N 0.974 120.884 119.914 -0.006 0.000 2.379 69 V HA -0.174 3.876 4.120 -0.117 0.000 0.245 69 V C 2.940 179.083 176.094 0.081 0.000 1.044 69 V CA 0.971 63.320 62.300 0.082 0.000 1.036 69 V CB -0.154 31.728 31.823 0.099 0.000 0.664 69 V HN 0.096 nan 8.190 nan 0.000 0.453 70 V N -0.252 119.606 119.914 -0.094 0.000 2.490 70 V HA -0.258 3.792 4.120 -0.117 0.000 0.250 70 V C 2.307 178.205 176.094 -0.326 0.000 1.061 70 V CA 1.723 63.872 62.300 -0.252 0.000 1.064 70 V CB -0.538 30.965 31.823 -0.532 0.000 0.670 70 V HN 0.450 nan 8.190 nan 0.000 0.461 71 L N -0.240 120.802 121.223 -0.302 0.000 2.017 71 L HA -0.216 4.054 4.340 -0.117 0.000 0.208 71 L C 2.694 179.603 176.870 0.065 0.000 1.073 71 L CA 1.936 56.727 54.840 -0.082 0.000 0.745 71 L CB -0.328 41.725 42.059 -0.009 0.000 0.894 71 L HN 0.329 nan 8.230 nan 0.000 0.432 72 K N -0.622 119.838 120.400 0.101 0.000 2.097 72 K HA -0.204 4.045 4.320 -0.117 0.000 0.205 72 K C 1.898 178.621 176.600 0.206 0.000 1.050 72 K CA 0.962 57.369 56.287 0.200 0.000 0.938 72 K CB -0.202 32.463 32.500 0.276 0.000 0.718 72 K HN 0.147 nan 8.250 nan 0.000 0.442 73 L N 1.118 122.378 121.223 0.063 0.000 2.046 73 L HA -0.166 4.104 4.340 -0.117 0.000 0.208 73 L C 2.380 179.160 176.870 -0.150 0.000 1.077 73 L CA 1.737 56.335 54.840 -0.403 0.000 0.747 73 L CB -0.735 41.052 42.059 -0.453 0.000 0.896 73 L HN 0.035 nan 8.230 nan 0.000 0.432 74 S N -1.210 114.504 115.700 0.023 0.000 2.368 74 S HA -0.232 4.167 4.470 -0.117 0.000 0.225 74 S C 1.931 176.578 174.600 0.078 0.000 1.030 74 S CA 1.529 59.797 58.200 0.114 0.000 0.999 74 S CB -0.212 63.169 63.200 0.301 0.000 0.844 74 S HN 0.693 nan 8.310 nan 0.000 0.459 75 Q N 0.053 119.907 119.800 0.090 0.000 2.084 75 Q HA -0.111 4.158 4.340 -0.117 0.000 0.202 75 Q C 2.399 178.434 176.000 0.060 0.000 0.978 75 Q CA 1.522 57.371 55.803 0.078 0.000 0.844 75 Q CB -0.229 28.563 28.738 0.090 0.000 0.898 75 Q HN 0.327 nan 8.270 nan 0.000 0.426 76 R N 0.734 121.271 120.500 0.062 0.000 2.075 76 R HA -0.096 4.174 4.340 -0.117 0.000 0.232 76 R C 1.917 178.221 176.300 0.006 0.000 1.126 76 R CA 1.226 57.360 56.100 0.057 0.000 0.963 76 R CB -0.667 29.698 30.300 0.109 0.000 0.858 76 R HN 0.104 nan 8.270 nan 0.000 0.435 77 V N 1.529 121.424 119.914 -0.031 0.000 2.343 77 V HA -0.228 3.822 4.120 -0.117 0.000 0.247 77 V C 1.980 178.071 176.094 -0.004 0.000 1.051 77 V CA 2.009 64.288 62.300 -0.036 0.000 1.036 77 V CB -0.639 31.156 31.823 -0.046 0.000 0.654 77 V HN 0.408 nan 8.190 nan 0.000 0.451 78 N N 0.724 119.431 118.700 0.013 0.000 2.120 78 N HA -0.205 4.464 4.740 -0.117 0.000 0.188 78 N C 1.913 177.431 175.510 0.014 0.000 1.024 78 N CA 1.930 54.989 53.050 0.017 0.000 0.852 78 N CB -0.193 38.309 38.487 0.025 0.000 1.003 78 N HN 0.821 nan 8.380 nan 0.000 0.424 79 E N 0.741 120.953 120.200 0.019 0.000 2.152 79 E HA -0.082 4.197 4.350 -0.117 0.000 0.192 79 E C 2.107 178.714 176.600 0.013 0.000 0.983 79 E CA 0.551 56.962 56.400 0.018 0.000 0.818 79 E CB -0.423 29.292 29.700 0.026 0.000 0.758 79 E HN 0.280 nan 8.360 nan 0.000 0.467 80 L N 0.679 121.907 121.223 0.009 0.000 2.056 80 L HA -0.094 4.176 4.340 -0.117 0.000 0.207 80 L C 2.526 179.396 176.870 -0.000 0.000 1.078 80 L CA 0.883 55.725 54.840 0.003 0.000 0.749 80 L CB -0.208 41.848 42.059 -0.005 0.000 0.901 80 L HN 0.210 nan 8.230 nan 0.000 0.433 81 L N -0.628 120.595 121.223 -0.001 0.000 2.465 81 L HA -0.076 4.193 4.340 -0.117 0.000 0.224 81 L C 2.497 179.368 176.870 0.002 0.000 1.145 81 L CA 0.421 55.261 54.840 -0.000 0.000 0.834 81 L CB -0.523 41.537 42.059 0.001 0.000 0.944 81 L HN 0.209 nan 8.230 nan 0.000 0.451 82 A N -0.081 122.741 122.820 0.004 0.000 2.123 82 A HA 0.017 4.266 4.320 -0.117 0.000 0.214 82 A C 1.201 178.787 177.584 0.003 0.000 1.152 82 A CA 0.127 52.166 52.037 0.004 0.000 0.728 82 A CB -0.123 18.881 19.000 0.006 0.000 0.814 82 A HN 0.269 nan 8.150 nan 0.000 0.464 83 R N 0.355 120.857 120.500 0.003 0.000 2.582 83 R HA 0.232 4.502 4.340 -0.117 0.000 0.271 83 R C -0.237 176.064 176.300 0.001 0.000 1.078 83 R CA -0.248 55.854 56.100 0.003 0.000 1.127 83 R CB 0.353 30.655 30.300 0.003 0.000 1.038 83 R HN 0.141 nan 8.270 nan 0.000 0.500 84 D N 1.079 121.480 120.400 0.001 0.000 2.178 84 D HA -0.139 4.430 4.640 -0.117 0.000 0.202 84 D C 0.865 177.165 176.300 0.000 0.000 0.974 84 D CA 1.335 55.336 54.000 0.000 0.000 0.841 84 D CB -0.095 40.706 40.800 0.000 0.000 0.953 84 D HN 0.589 nan 8.370 nan 0.000 0.478 85 D N 0.030 120.430 120.400 0.000 0.000 2.325 85 D HA -0.022 4.547 4.640 -0.117 0.000 0.234 85 D C -0.196 176.104 176.300 -0.001 0.000 1.122 85 D CA -0.059 53.941 54.000 -0.000 0.000 0.850 85 D CB -0.076 40.724 40.800 0.000 0.000 0.921 85 D HN -0.064 nan 8.370 nan 0.000 0.513 86 V N 1.338 121.251 119.914 -0.001 0.000 2.380 86 V HA 0.137 4.187 4.120 -0.117 0.000 0.286 86 V C 0.182 176.274 176.094 -0.003 0.000 1.015 86 V CA -0.693 61.605 62.300 -0.003 0.000 0.834 86 V CB 1.839 33.659 31.823 -0.004 0.000 1.009 86 V HN -0.059 nan 8.190 nan 0.000 0.428 87 D N 3.381 123.780 120.400 -0.003 0.000 2.305 87 D HA 0.238 4.808 4.640 -0.117 0.000 0.206 87 D C 0.889 177.189 176.300 -0.000 0.000 0.974 87 D CA 1.090 55.090 54.000 -0.001 0.000 0.871 87 D CB 1.401 42.202 40.800 0.001 0.000 0.947 87 D HN 0.710 nan 8.370 nan 0.000 0.516 88 G N -0.436 108.361 108.800 -0.005 0.000 2.547 88 G HA2 0.444 4.334 3.960 -0.117 0.000 0.291 88 G HA3 0.444 4.334 3.960 -0.117 0.000 0.291 88 G C -1.812 173.075 174.900 -0.022 0.000 1.471 88 G CA -0.461 44.634 45.100 -0.008 0.000 0.798 88 G HN -0.064 nan 8.290 nan 0.000 0.504 89 V N 0.007 119.900 119.914 -0.035 0.000 2.656 89 V HA 0.678 4.727 4.120 -0.117 0.000 0.307 89 V C -0.442 175.595 176.094 -0.094 0.000 1.051 89 V CA -0.725 61.535 62.300 -0.066 0.000 0.893 89 V CB 1.928 33.700 31.823 -0.085 0.000 0.999 89 V HN 0.674 nan 8.190 nan 0.000 0.426 90 V N 5.978 125.829 119.914 -0.106 0.000 2.448 90 V HA 0.533 4.583 4.120 -0.117 0.000 0.295 90 V C -0.360 175.619 176.094 -0.192 0.000 1.025 90 V CA -0.376 61.848 62.300 -0.127 0.000 0.859 90 V CB 1.734 33.514 31.823 -0.073 0.000 0.988 90 V HN 0.672 nan 8.190 nan 0.000 0.431 91 I N 4.561 124.935 120.570 -0.327 0.000 2.355 91 I HA 0.356 4.456 4.170 -0.117 0.000 0.288 91 I C 0.543 176.526 176.117 -0.223 0.000 0.999 91 I CA -0.347 60.710 61.300 -0.406 0.000 1.163 91 I CB 2.079 39.515 38.000 -0.939 0.000 1.316 91 I HN 0.673 nan 8.210 nan 0.000 0.454 92 T N 2.398 116.905 114.554 -0.079 0.000 2.869 92 T HA 0.375 4.655 4.350 -0.117 0.000 0.295 92 T C -0.417 174.360 174.700 0.127 0.000 0.987 92 T CA -0.395 61.719 62.100 0.024 0.000 1.109 92 T CB 1.208 70.084 68.868 0.013 0.000 0.932 92 T HN 0.541 nan 8.240 nan 0.000 0.518 93 H N 0.632 119.747 119.070 0.076 0.000 3.046 93 H HA 0.468 4.954 4.556 -0.117 0.000 0.361 93 H C 0.233 175.634 175.328 0.120 0.000 1.235 93 H CA -0.376 55.753 56.048 0.136 0.000 1.146 93 H CB 1.794 31.730 29.762 0.290 0.000 1.859 93 H HN 1.018 nan 8.280 nan 0.000 0.548 94 G N 0.334 109.235 108.800 0.169 0.000 2.594 94 G HA2 0.149 4.039 3.960 -0.117 0.000 0.243 94 G HA3 0.149 4.039 3.960 -0.117 0.000 0.243 94 G C 1.095 176.231 174.900 0.392 0.000 1.229 94 G CA 0.320 45.553 45.100 0.222 0.000 0.843 94 G HN 0.671 nan 8.290 nan 0.000 0.578 95 T N -1.586 113.153 114.554 0.308 0.000 2.985 95 T HA -0.059 4.220 4.350 -0.117 0.000 0.266 95 T C 1.467 176.379 174.700 0.352 0.000 1.076 95 T CA 1.354 63.697 62.100 0.405 0.000 1.135 95 T CB -0.043 69.089 68.868 0.439 0.000 0.890 95 T HN 0.350 nan 8.240 nan 0.000 0.480 96 D N 2.552 123.092 120.400 0.235 0.000 2.123 96 D HA -0.077 4.492 4.640 -0.117 0.000 0.196 96 D C 1.955 178.343 176.300 0.147 0.000 0.992 96 D CA 2.090 56.182 54.000 0.153 0.000 0.833 96 D CB -0.362 40.504 40.800 0.111 0.000 0.954 96 D HN 0.727 nan 8.370 nan 0.000 0.455 97 T N -2.696 111.978 114.554 0.200 0.000 3.288 97 T HA 0.204 4.484 4.350 -0.117 0.000 0.293 97 T C 1.357 176.085 174.700 0.046 0.000 1.008 97 T CA -0.246 61.937 62.100 0.139 0.000 0.929 97 T CB 0.151 69.106 68.868 0.146 0.000 1.152 97 T HN -0.088 nan 8.240 nan 0.000 0.517 98 V N 2.570 122.481 119.914 -0.004 0.000 2.490 98 V HA -0.169 3.881 4.120 -0.117 0.000 0.250 98 V C 2.561 178.400 176.094 -0.425 0.000 1.061 98 V CA 2.608 64.634 62.300 -0.458 0.000 1.064 98 V CB -0.382 31.291 31.823 -0.251 0.000 0.670 98 V HN 0.816 nan 8.190 nan 0.000 0.461 99 E N -0.892 119.217 120.200 -0.151 0.000 2.268 99 E HA -0.262 4.018 4.350 -0.117 0.000 0.195 99 E C 1.834 178.224 176.600 -0.350 0.000 0.995 99 E CA 1.569 57.856 56.400 -0.188 0.000 0.836 99 E CB -0.261 29.438 29.700 -0.002 0.000 0.763 99 E HN 0.752 nan 8.360 nan 0.000 0.491 100 E N 0.966 121.014 120.200 -0.253 0.000 2.060 100 E HA -0.038 4.242 4.350 -0.117 0.000 0.189 100 E C 2.194 178.713 176.600 -0.135 0.000 0.974 100 E CA 1.091 57.385 56.400 -0.177 0.000 0.808 100 E CB 0.135 29.788 29.700 -0.080 0.000 0.768 100 E HN 0.138 nan 8.360 nan 0.000 0.453 101 S N 0.865 116.432 115.700 -0.221 0.000 2.382 101 S HA -0.145 4.255 4.470 -0.117 0.000 0.228 101 S C 2.096 176.471 174.600 -0.374 0.000 1.027 101 S CA 0.956 59.033 58.200 -0.204 0.000 0.991 101 S CB -0.170 62.943 63.200 -0.145 0.000 0.823 101 S HN 0.353 nan 8.310 nan 0.000 0.469 102 A N 0.467 122.784 122.820 -0.838 0.000 1.902 102 A HA -0.108 4.142 4.320 -0.117 0.000 0.217 102 A C 1.988 179.449 177.584 -0.204 0.000 1.181 102 A CA 1.415 52.889 52.037 -0.938 0.000 0.623 102 A CB -0.847 17.572 19.000 -0.968 0.000 0.818 102 A HN 0.545 nan 8.150 nan 0.000 0.443 103 Y N -1.029 119.117 120.300 -0.257 0.000 2.314 103 Y HA -0.099 4.381 4.550 -0.117 0.000 0.293 103 Y C 1.868 177.772 175.900 0.006 0.000 1.129 103 Y CA 0.809 58.846 58.100 -0.105 0.000 1.201 103 Y CB -0.630 37.732 38.460 -0.164 0.000 0.999 103 Y HN 0.353 nan 8.280 nan 0.000 0.541 104 F N -0.328 119.515 119.950 -0.179 0.000 2.075 104 F HA -0.224 4.234 4.527 -0.113 0.000 0.297 104 F C 1.901 177.620 175.800 -0.134 0.000 1.113 104 F CA 1.634 59.506 58.000 -0.213 0.000 1.218 104 F CB -0.586 38.339 39.000 -0.126 0.000 0.984 104 F HN 0.019 nan 8.300 nan 0.000 0.472 105 L N -0.108 121.253 121.223 0.230 0.000 2.083 105 L HA -0.222 4.048 4.340 -0.117 0.000 0.209 105 L C 2.364 179.288 176.870 0.091 0.000 1.083 105 L CA 1.940 56.896 54.840 0.194 0.000 0.752 105 L CB -1.358 40.889 42.059 0.314 0.000 0.899 105 L HN 0.256 nan 8.230 nan 0.000 0.433 106 H N -0.517 118.543 119.070 -0.017 0.000 2.390 106 H HA -0.170 4.315 4.556 -0.118 0.000 0.298 106 H C 1.852 177.154 175.328 -0.043 0.000 1.106 106 H CA 1.823 57.865 56.048 -0.010 0.000 1.297 106 H CB -0.001 29.783 29.762 0.037 0.000 1.375 106 H HN 0.286 nan 8.280 nan 0.000 0.509 107 L N -0.797 120.310 121.223 -0.193 0.000 2.529 107 L HA 0.098 4.368 4.340 -0.117 0.000 0.223 107 L C 1.651 178.405 176.870 -0.193 0.000 1.113 107 L CA 1.019 55.713 54.840 -0.244 0.000 0.861 107 L CB 0.228 41.984 42.059 -0.506 0.000 1.012 107 L HN 0.429 nan 8.230 nan 0.000 0.461 108 T N -5.115 109.318 114.554 -0.202 0.000 3.004 108 T HA 0.209 4.489 4.350 -0.117 0.000 0.266 108 T C 0.491 175.165 174.700 -0.042 0.000 0.986 108 T CA -0.136 61.878 62.100 -0.143 0.000 0.902 108 T CB 0.149 68.877 68.868 -0.233 0.000 1.118 108 T HN -0.121 nan 8.240 nan 0.000 0.522 109 V N 3.498 123.403 119.914 -0.014 0.000 2.427 109 V HA 0.296 4.346 4.120 -0.117 0.000 0.268 109 V C 0.380 176.475 176.094 0.001 0.000 1.046 109 V CA -0.476 61.832 62.300 0.014 0.000 0.970 109 V CB 0.755 32.603 31.823 0.041 0.000 1.001 109 V HN 0.272 nan 8.190 nan 0.000 0.476 110 K N 3.327 123.726 120.400 -0.002 0.000 3.173 110 K HA 0.313 4.563 4.320 -0.117 0.000 0.255 110 K C 0.140 176.738 176.600 -0.004 0.000 1.235 110 K CA 0.148 56.429 56.287 -0.010 0.000 1.250 110 K CB 0.491 32.983 32.500 -0.014 0.000 1.382 110 K HN 0.586 nan 8.250 nan 0.000 0.421 111 S N 0.825 116.528 115.700 0.005 0.000 2.588 111 S HA 0.251 4.651 4.470 -0.117 0.000 0.275 111 S C -0.377 174.234 174.600 0.018 0.000 1.130 111 S CA -0.688 57.517 58.200 0.007 0.000 0.855 111 S CB 1.230 64.435 63.200 0.009 0.000 1.116 111 S HN 0.375 nan 8.310 nan 0.000 0.472 112 D N 1.591 122.000 120.400 0.015 0.000 2.369 112 D HA 0.151 4.721 4.640 -0.117 0.000 0.211 112 D C -0.005 176.308 176.300 0.022 0.000 1.077 112 D CA -0.104 53.911 54.000 0.025 0.000 0.842 112 D CB 0.029 40.838 40.800 0.014 0.000 0.947 112 D HN 0.344 nan 8.370 nan 0.000 0.509 113 K N 1.235 121.646 120.400 0.017 0.000 2.258 113 K HA 0.279 4.529 4.320 -0.117 0.000 0.264 113 K C -2.468 174.145 176.600 0.022 0.000 1.007 113 K CA -1.508 54.788 56.287 0.015 0.000 0.941 113 K CB 0.348 32.853 32.500 0.008 0.000 0.966 113 K HN -0.022 nan 8.250 nan 0.000 0.480 114 P HA 0.010 nan 4.420 nan 0.000 0.267 114 P C -1.097 176.218 177.300 0.025 0.000 1.205 114 P CA -0.110 63.009 63.100 0.033 0.000 0.765 114 P CB 0.588 32.311 31.700 0.038 0.000 0.828 115 V N 5.216 125.156 119.914 0.044 0.000 2.349 115 V HA 0.238 4.288 4.120 -0.117 0.000 0.284 115 V C -0.154 175.980 176.094 0.067 0.000 1.014 115 V CA -0.524 61.794 62.300 0.032 0.000 0.826 115 V CB 1.891 33.758 31.823 0.074 0.000 1.009 115 V HN 0.205 nan 8.190 nan 0.000 0.431 116 V N 5.509 125.424 119.914 0.002 0.000 2.378 116 V HA 0.495 4.545 4.120 -0.117 0.000 0.288 116 V C -0.465 175.617 176.094 -0.020 0.000 1.016 116 V CA -0.571 61.753 62.300 0.041 0.000 0.840 116 V CB 1.465 33.302 31.823 0.022 0.000 0.994 116 V HN 0.612 nan 8.190 nan 0.000 0.431 117 F N 3.778 123.699 119.950 -0.049 0.000 2.410 117 F HA 0.609 5.066 4.527 -0.115 0.000 0.348 117 F C 0.265 176.012 175.800 -0.088 0.000 1.106 117 F CA -0.058 57.900 58.000 -0.070 0.000 1.163 117 F CB 1.715 40.642 39.000 -0.121 0.000 1.129 117 F HN 0.315 nan 8.300 nan 0.000 0.516 118 V N 3.250 123.206 119.914 0.070 0.000 2.876 118 V HA 0.948 4.998 4.120 -0.117 0.000 0.312 118 V C -1.004 175.114 176.094 0.041 0.000 1.085 118 V CA -0.353 61.957 62.300 0.016 0.000 0.945 118 V CB 1.640 33.458 31.823 -0.008 0.000 1.017 118 V HN 0.970 nan 8.190 nan 0.000 0.428 119 A N 4.277 127.101 122.820 0.007 0.000 2.533 119 A HA 1.090 5.339 4.320 -0.117 0.000 0.293 119 A C -0.808 176.801 177.584 0.042 0.000 1.228 119 A CA -0.274 51.794 52.037 0.052 0.000 0.689 119 A CB 1.702 20.750 19.000 0.079 0.000 1.303 119 A HN 2.270 nan 8.150 nan 0.000 0.444 120 A N -0.796 122.062 122.820 0.065 0.000 2.517 120 A HA 0.601 4.851 4.320 -0.117 0.000 0.297 120 A C -0.053 177.562 177.584 0.052 0.000 1.050 120 A CA -0.425 51.637 52.037 0.041 0.000 0.694 120 A CB 1.006 20.002 19.000 -0.007 0.000 1.277 120 A HN 0.669 nan 8.150 nan 0.000 0.400 121 M N 0.506 120.140 119.600 0.057 0.000 2.476 121 M HA 0.135 4.544 4.480 -0.117 0.000 0.262 121 M C 0.732 177.016 176.300 -0.027 0.000 1.111 121 M CA 1.178 56.510 55.300 0.054 0.000 1.127 121 M CB -0.614 32.034 32.600 0.079 0.000 1.376 121 M HN 0.694 nan 8.290 nan 0.000 0.465 122 R N 0.851 121.309 120.500 -0.070 0.000 2.589 122 R HA 0.387 4.657 4.340 -0.117 0.000 0.293 122 R C -2.304 173.854 176.300 -0.236 0.000 0.963 122 R CA -1.759 54.260 56.100 -0.135 0.000 0.905 122 R CB 1.071 31.332 30.300 -0.065 0.000 1.144 122 R HN -0.023 nan 8.270 nan 0.000 0.459 123 P HA -0.056 nan 4.420 nan 0.000 0.270 123 P C 0.010 177.210 177.300 -0.167 0.000 1.223 123 P CA 0.177 63.048 63.100 -0.383 0.000 0.785 123 P CB 0.785 32.220 31.700 -0.443 0.000 0.923 124 A N 2.589 125.339 122.820 -0.117 0.000 1.978 124 A HA -0.169 4.081 4.320 -0.117 0.000 0.220 124 A C 1.831 179.389 177.584 -0.042 0.000 1.170 124 A CA 2.421 54.421 52.037 -0.062 0.000 0.636 124 A CB -1.857 17.119 19.000 -0.040 0.000 0.810 124 A HN 0.690 nan 8.150 nan 0.000 0.448 125 T N -2.764 111.766 114.554 -0.039 0.000 3.129 125 T HA 0.557 4.837 4.350 -0.117 0.000 0.251 125 T C 0.645 175.335 174.700 -0.016 0.000 1.117 125 T CA 0.371 62.461 62.100 -0.017 0.000 1.034 125 T CB -0.387 68.481 68.868 -0.000 0.000 0.968 125 T HN 0.595 nan 8.240 nan 0.000 0.526 126 A N 1.355 124.157 122.820 -0.032 0.000 2.322 126 A HA 0.652 4.901 4.320 -0.117 0.000 0.269 126 A C 0.314 177.889 177.584 -0.015 0.000 1.094 126 A CA -0.871 51.153 52.037 -0.022 0.000 0.807 126 A CB 0.078 19.056 19.000 -0.037 0.000 1.047 126 A HN 0.560 nan 8.150 nan 0.000 0.487 127 I N 1.224 121.790 120.570 -0.006 0.000 2.618 127 I HA 0.036 4.136 4.170 -0.117 0.000 0.284 127 I C 0.670 176.783 176.117 -0.007 0.000 1.146 127 I CA 0.609 61.906 61.300 -0.004 0.000 1.425 127 I CB 0.347 38.347 38.000 0.000 0.000 1.383 127 I HN 0.785 nan 8.210 nan 0.000 0.562 128 S N 3.636 119.332 115.700 -0.007 0.000 3.682 128 S HA -0.175 4.225 4.470 -0.117 0.000 0.354 128 S C 0.369 174.962 174.600 -0.012 0.000 1.034 128 S CA 0.354 58.550 58.200 -0.008 0.000 1.084 128 S CB -1.139 62.059 63.200 -0.004 0.000 0.903 128 S HN 0.907 nan 8.310 nan 0.000 0.470 129 A N 1.446 124.255 122.820 -0.018 0.000 2.520 129 A HA 0.343 4.593 4.320 -0.117 0.000 0.245 129 A C 1.312 178.884 177.584 -0.020 0.000 1.072 129 A CA 0.354 52.374 52.037 -0.027 0.000 0.761 129 A CB 0.256 19.235 19.000 -0.034 0.000 1.004 129 A HN 0.587 nan 8.150 nan 0.000 0.499 130 D N 2.876 123.264 120.400 -0.019 0.000 2.289 130 D HA -0.042 4.527 4.640 -0.117 0.000 0.207 130 D C 1.538 177.831 176.300 -0.012 0.000 0.966 130 D CA 1.022 55.016 54.000 -0.010 0.000 0.868 130 D CB -0.744 40.058 40.800 0.002 0.000 0.943 130 D HN 0.571 nan 8.370 nan 0.000 0.514 131 G N 2.210 110.999 108.800 -0.018 0.000 2.513 131 G HA2 -0.249 3.640 3.960 -0.117 0.000 0.219 131 G HA3 -0.249 3.640 3.960 -0.117 0.000 0.219 131 G C -0.550 174.341 174.900 -0.015 0.000 1.160 131 G CA 0.971 46.061 45.100 -0.017 0.000 0.767 131 G HN 0.348 nan 8.290 nan 0.000 0.571 132 P HA -0.137 nan 4.420 nan 0.000 0.214 132 P C 2.032 179.324 177.300 -0.013 0.000 1.163 132 P CA 1.484 64.576 63.100 -0.014 0.000 0.889 132 P CB -0.119 31.573 31.700 -0.013 0.000 0.790 133 M N -0.596 118.996 119.600 -0.013 0.000 2.132 133 M HA -0.136 4.273 4.480 -0.117 0.000 0.263 133 M C 1.574 177.863 176.300 -0.017 0.000 1.065 133 M CA 1.847 57.138 55.300 -0.014 0.000 1.122 133 M CB -1.466 31.125 32.600 -0.014 0.000 1.365 133 M HN -0.129 nan 8.290 nan 0.000 0.411 134 N N -0.439 118.251 118.700 -0.016 0.000 2.069 134 N HA -0.196 4.473 4.740 -0.117 0.000 0.191 134 N C 1.559 177.057 175.510 -0.019 0.000 1.031 134 N CA 1.441 54.479 53.050 -0.019 0.000 0.852 134 N CB -0.321 38.158 38.487 -0.013 0.000 1.018 134 N HN 0.288 nan 8.380 nan 0.000 0.423 135 L N 1.221 122.434 121.223 -0.016 0.000 2.027 135 L HA -0.063 4.207 4.340 -0.117 0.000 0.206 135 L C 1.940 178.800 176.870 -0.017 0.000 1.074 135 L CA 1.300 56.131 54.840 -0.016 0.000 0.745 135 L CB -0.717 41.333 42.059 -0.014 0.000 0.898 135 L HN 0.241 nan 8.230 nan 0.000 0.433 136 L N -0.185 121.028 121.223 -0.016 0.000 2.042 136 L HA -0.247 4.022 4.340 -0.117 0.000 0.210 136 L C 2.449 179.309 176.870 -0.017 0.000 1.076 136 L CA 2.039 56.870 54.840 -0.015 0.000 0.749 136 L CB -0.879 41.172 42.059 -0.014 0.000 0.893 136 L HN 0.497 nan 8.230 nan 0.000 0.432 137 E N -0.694 119.493 120.200 -0.020 0.000 2.106 137 E HA -0.153 4.127 4.350 -0.117 0.000 0.192 137 E C 2.176 178.763 176.600 -0.022 0.000 0.984 137 E CA 1.052 57.437 56.400 -0.025 0.000 0.806 137 E CB -0.061 29.619 29.700 -0.033 0.000 0.750 137 E HN 0.574 nan 8.360 nan 0.000 0.458 138 A N 0.918 123.726 122.820 -0.019 0.000 1.902 138 A HA -0.150 4.100 4.320 -0.117 0.000 0.217 138 A C 2.470 180.047 177.584 -0.011 0.000 1.181 138 A CA 1.164 53.193 52.037 -0.014 0.000 0.623 138 A CB -0.613 18.376 19.000 -0.019 0.000 0.818 138 A HN 0.120 nan 8.150 nan 0.000 0.443 139 V N -0.066 119.840 119.914 -0.014 0.000 2.427 139 V HA -0.224 3.825 4.120 -0.117 0.000 0.248 139 V C 2.621 178.711 176.094 -0.007 0.000 1.051 139 V CA 2.174 64.467 62.300 -0.012 0.000 1.048 139 V CB -0.806 31.009 31.823 -0.013 0.000 0.666 139 V HN 0.662 nan 8.190 nan 0.000 0.456 140 R N -0.030 120.464 120.500 -0.009 0.000 2.066 140 R HA -0.126 4.144 4.340 -0.117 0.000 0.232 140 R C 2.235 178.537 176.300 0.003 0.000 1.131 140 R CA 1.697 57.792 56.100 -0.008 0.000 0.955 140 R CB -0.285 30.004 30.300 -0.019 0.000 0.851 140 R HN 0.385 nan 8.270 nan 0.000 0.432 141 V N 1.163 121.081 119.914 0.006 0.000 2.295 141 V HA -0.217 3.833 4.120 -0.117 0.000 0.246 141 V C 2.483 178.612 176.094 0.057 0.000 1.049 141 V CA 1.951 64.274 62.300 0.039 0.000 1.024 141 V CB -0.779 31.069 31.823 0.042 0.000 0.648 141 V HN 0.548 nan 8.190 nan 0.000 0.447 142 A N 0.280 123.119 122.820 0.033 0.000 2.019 142 A HA -0.043 4.207 4.320 -0.117 0.000 0.219 142 A C 2.206 179.803 177.584 0.022 0.000 1.164 142 A CA 1.762 53.815 52.037 0.026 0.000 0.644 142 A CB -0.766 18.236 19.000 0.004 0.000 0.805 142 A HN 0.576 nan 8.150 nan 0.000 0.449 143 G N -1.451 107.360 108.800 0.018 0.000 3.088 143 G HA2 0.115 4.005 3.960 -0.117 0.000 0.217 143 G HA3 0.115 4.005 3.960 -0.117 0.000 0.217 143 G C 0.208 175.120 174.900 0.020 0.000 1.159 143 G CA 0.252 45.360 45.100 0.014 0.000 0.760 143 G HN 0.423 nan 8.290 nan 0.000 0.550 144 D N 0.791 121.213 120.400 0.036 0.000 2.304 144 D HA 0.116 4.686 4.640 -0.117 0.000 0.250 144 D C 1.206 177.535 176.300 0.049 0.000 1.107 144 D CA -0.423 53.604 54.000 0.046 0.000 0.885 144 D CB 1.308 42.151 40.800 0.073 0.000 1.192 144 D HN 0.010 nan 8.370 nan 0.000 0.436 145 K N 3.202 123.623 120.400 0.035 0.000 2.148 145 K HA -0.168 4.082 4.320 -0.117 0.000 0.204 145 K C 1.540 178.153 176.600 0.022 0.000 1.050 145 K CA 1.031 57.331 56.287 0.023 0.000 0.942 145 K CB -0.309 32.198 32.500 0.013 0.000 0.724 145 K HN 0.546 nan 8.250 nan 0.000 0.446 146 Q N 1.082 120.911 119.800 0.048 0.000 2.291 146 Q HA -0.003 4.266 4.340 -0.117 0.000 0.206 146 Q C 1.697 177.662 176.000 -0.059 0.000 0.976 146 Q CA 1.139 56.958 55.803 0.026 0.000 0.875 146 Q CB -0.170 28.654 28.738 0.143 0.000 0.927 146 Q HN 0.258 nan 8.270 nan 0.000 0.450 147 S N 0.829 116.553 115.700 0.041 0.000 2.515 147 S HA -0.040 4.360 4.470 -0.117 0.000 0.231 147 S C 0.670 175.253 174.600 -0.029 0.000 0.987 147 S CA 0.202 58.414 58.200 0.021 0.000 0.936 147 S CB -0.158 63.125 63.200 0.139 0.000 0.766 147 S HN 0.371 nan 8.310 nan 0.000 0.528 148 R N 0.460 120.945 120.500 -0.026 0.000 2.582 148 R HA 0.490 4.759 4.340 -0.117 0.000 0.271 148 R C 0.968 177.256 176.300 -0.020 0.000 1.078 148 R CA 0.335 56.428 56.100 -0.012 0.000 1.127 148 R CB -0.156 30.143 30.300 -0.002 0.000 1.038 148 R HN 0.075 nan 8.270 nan 0.000 0.500 149 G N 1.300 110.112 108.800 0.019 0.000 2.153 149 G HA2 -0.322 3.568 3.960 -0.117 0.000 0.252 149 G HA3 -0.322 3.568 3.960 -0.117 0.000 0.252 149 G C 0.626 175.583 174.900 0.095 0.000 0.994 149 G CA 0.489 45.626 45.100 0.062 0.000 0.698 149 G HN 0.718 nan 8.290 nan 0.000 0.521 150 R N -0.012 120.499 120.500 0.019 0.000 2.362 150 R HA 0.445 4.714 4.340 -0.117 0.000 0.227 150 R C 1.489 177.684 176.300 -0.174 0.000 0.905 150 R CA 0.565 56.640 56.100 -0.042 0.000 1.067 150 R CB 0.421 30.659 30.300 -0.105 0.000 1.078 150 R HN 1.450 nan 8.270 nan 0.000 0.516 151 G N 0.746 109.415 108.800 -0.219 0.000 2.728 151 G HA2 -0.241 3.649 3.960 -0.117 0.000 0.294 151 G HA3 -0.241 3.649 3.960 -0.117 0.000 0.294 151 G C -0.451 174.461 174.900 0.019 0.000 1.342 151 G CA -0.818 44.041 45.100 -0.401 0.000 0.866 151 G HN -0.008 nan 8.290 nan 0.000 0.534 152 V N 1.176 121.254 119.914 0.272 0.000 2.637 152 V HA 0.524 4.574 4.120 -0.117 0.000 0.296 152 V C 1.077 177.243 176.094 0.121 0.000 1.046 152 V CA 0.659 63.094 62.300 0.225 0.000 1.066 152 V CB 1.083 33.082 31.823 0.294 0.000 0.968 152 V HN 0.676 nan 8.190 nan 0.000 0.483 153 M N 4.354 124.033 119.600 0.131 0.000 2.662 153 M HA 0.616 5.026 4.480 -0.117 0.000 0.310 153 M C -1.179 175.184 176.300 0.104 0.000 1.204 153 M CA -0.809 54.548 55.300 0.096 0.000 0.891 153 M CB 2.401 35.068 32.600 0.111 0.000 1.732 153 M HN 0.286 nan 8.290 nan 0.000 0.467 154 V N 2.443 122.380 119.914 0.039 0.000 2.407 154 V HA 0.470 4.520 4.120 -0.117 0.000 0.291 154 V C -0.715 175.354 176.094 -0.040 0.000 1.018 154 V CA -0.741 61.543 62.300 -0.027 0.000 0.842 154 V CB 1.803 33.528 31.823 -0.165 0.000 0.996 154 V HN 0.616 nan 8.190 nan 0.000 0.426 155 V N 6.710 126.599 119.914 -0.041 0.000 2.417 155 V HA 0.677 4.726 4.120 -0.117 0.000 0.291 155 V C -0.298 175.747 176.094 -0.082 0.000 1.024 155 V CA -0.486 61.784 62.300 -0.050 0.000 0.861 155 V CB 1.664 33.474 31.823 -0.023 0.000 0.985 155 V HN 0.783 nan 8.190 nan 0.000 0.436 156 I N 4.050 124.570 120.570 -0.083 0.000 2.714 156 I HA 0.329 4.428 4.170 -0.117 0.000 0.290 156 I C -0.279 175.813 176.117 -0.041 0.000 1.663 156 I CA -0.325 60.941 61.300 -0.057 0.000 1.011 156 I CB 1.711 39.665 38.000 -0.077 0.000 1.462 156 I HN 0.713 nan 8.210 nan 0.000 0.476 157 N N 4.976 123.662 118.700 -0.023 0.000 2.738 157 N HA -0.190 4.480 4.740 -0.117 0.000 0.249 157 N C -0.023 175.436 175.510 -0.084 0.000 1.047 157 N CA 1.626 54.659 53.050 -0.028 0.000 0.707 157 N CB -0.768 37.727 38.487 0.013 0.000 0.937 157 N HN 0.868 nan 8.380 nan 0.000 0.545 158 D N -3.094 117.254 120.400 -0.087 0.000 3.046 158 D HA -0.230 4.340 4.640 -0.117 0.000 0.210 158 D C -0.409 175.782 176.300 -0.183 0.000 1.124 158 D CA 1.267 55.202 54.000 -0.109 0.000 0.986 158 D CB -0.535 40.208 40.800 -0.095 0.000 1.118 158 D HN 0.546 nan 8.370 nan 0.000 0.416 159 R N 0.175 120.526 120.500 -0.248 0.000 2.664 159 R HA 0.702 4.972 4.340 -0.117 0.000 0.286 159 R C 0.389 176.562 176.300 -0.212 0.000 0.967 159 R CA -0.713 55.137 56.100 -0.417 0.000 0.933 159 R CB 1.212 30.933 30.300 -0.965 0.000 1.146 159 R HN 0.081 nan 8.270 nan 0.000 0.468 160 I N 1.141 121.639 120.570 -0.121 0.000 2.382 160 I HA 0.397 4.497 4.170 -0.117 0.000 0.285 160 I C 0.534 176.761 176.117 0.183 0.000 1.007 160 I CA -0.571 60.747 61.300 0.031 0.000 1.142 160 I CB 2.001 40.027 38.000 0.044 0.000 1.289 160 I HN 0.570 nan 8.210 nan 0.000 0.453 161 G N 3.172 112.090 108.800 0.197 0.000 2.453 161 G HA2 0.451 4.341 3.960 -0.117 0.000 0.323 161 G HA3 0.451 4.341 3.960 -0.117 0.000 0.323 161 G C -0.848 174.131 174.900 0.132 0.000 1.198 161 G CA -0.448 44.810 45.100 0.262 0.000 0.959 161 G HN 0.465 nan 8.290 nan 0.000 0.482 162 S N 0.021 115.785 115.700 0.106 0.000 2.545 162 S HA 0.429 4.829 4.470 -0.117 0.000 0.275 162 S C 1.679 176.194 174.600 -0.141 0.000 1.299 162 S CA 0.225 58.402 58.200 -0.039 0.000 1.048 162 S CB 1.084 64.230 63.200 -0.090 0.000 0.938 162 S HN 1.168 nan 8.310 nan 0.000 0.496 163 A N 4.482 127.148 122.820 -0.256 0.000 2.076 163 A HA -0.084 4.166 4.320 -0.117 0.000 0.220 163 A C 2.040 179.468 177.584 -0.261 0.000 1.160 163 A CA 1.746 53.644 52.037 -0.232 0.000 0.653 163 A CB -0.524 18.339 19.000 -0.227 0.000 0.801 163 A HN 0.854 nan 8.150 nan 0.000 0.455 164 R N -1.914 118.241 120.500 -0.574 0.000 2.193 164 R HA -0.006 4.263 4.340 -0.117 0.000 0.213 164 R C 1.013 176.905 176.300 -0.681 0.000 1.055 164 R CA 1.528 57.210 56.100 -0.697 0.000 0.995 164 R CB -0.423 29.446 30.300 -0.718 0.000 0.893 164 R HN 0.535 nan 8.270 nan 0.000 0.459 165 Y N -1.351 118.775 120.300 -0.291 0.000 2.607 165 Y HA 0.343 4.823 4.550 -0.116 0.000 0.276 165 Y C 0.517 176.298 175.900 -0.199 0.000 1.117 165 Y CA -1.400 56.537 58.100 -0.272 0.000 1.273 165 Y CB -0.275 38.086 38.460 -0.166 0.000 1.282 165 Y HN -0.102 nan 8.280 nan 0.000 0.514 166 I N 0.708 121.326 120.570 0.080 0.000 2.813 166 I HA 0.210 4.309 4.170 -0.117 0.000 0.287 166 I C 0.490 176.735 176.117 0.214 0.000 1.196 166 I CA 0.855 62.247 61.300 0.153 0.000 1.421 166 I CB 0.593 38.708 38.000 0.193 0.000 1.365 166 I HN 0.139 nan 8.210 nan 0.000 0.591 167 T N 5.996 120.701 114.554 0.252 0.000 2.840 167 T HA 0.272 4.551 4.350 -0.117 0.000 0.317 167 T C -1.057 173.646 174.700 0.004 0.000 1.401 167 T CA -0.951 61.271 62.100 0.204 0.000 1.028 167 T CB 0.775 69.705 68.868 0.103 0.000 1.317 167 T HN 0.614 nan 8.240 nan 0.000 0.495 168 K N 2.316 122.595 120.400 -0.202 0.000 2.310 168 K HA 0.299 4.548 4.320 -0.117 0.000 0.290 168 K C 1.382 177.812 176.600 -0.283 0.000 1.077 168 K CA 0.215 56.129 56.287 -0.621 0.000 0.922 168 K CB 0.355 32.532 32.500 -0.538 0.000 1.057 168 K HN 0.738 nan 8.250 nan 0.000 0.479 169 T N 0.527 114.933 114.554 -0.246 0.000 3.057 169 T HA 0.039 4.319 4.350 -0.117 0.000 0.254 169 T C 0.552 175.190 174.700 -0.104 0.000 1.094 169 T CA -0.050 61.975 62.100 -0.124 0.000 1.088 169 T CB 0.088 68.909 68.868 -0.079 0.000 0.934 169 T HN 0.407 nan 8.240 nan 0.000 0.497 170 N N -0.112 118.508 118.700 -0.133 0.000 2.225 170 N HA 0.565 5.234 4.740 -0.117 0.000 0.298 170 N C 0.875 176.330 175.510 -0.092 0.000 1.076 170 N CA 0.086 53.084 53.050 -0.087 0.000 0.792 170 N CB 2.190 40.640 38.487 -0.061 0.000 1.498 170 N HN 0.098 nan 8.380 nan 0.000 0.474 171 A N 1.853 124.639 122.820 -0.056 0.000 1.969 171 A HA -0.022 4.227 4.320 -0.117 0.000 0.218 171 A C 1.138 178.712 177.584 -0.017 0.000 1.169 171 A CA 1.683 53.696 52.037 -0.040 0.000 0.635 171 A CB -0.009 18.975 19.000 -0.027 0.000 0.810 171 A HN 0.630 nan 8.150 nan 0.000 0.445 172 S N -1.580 114.114 115.700 -0.010 0.000 2.817 172 S HA 0.118 4.517 4.470 -0.117 0.000 0.262 172 S C 0.535 175.145 174.600 0.017 0.000 1.051 172 S CA 0.203 58.413 58.200 0.015 0.000 1.185 172 S CB 0.229 63.443 63.200 0.022 0.000 1.152 172 S HN 0.735 nan 8.310 nan 0.000 0.653 173 T N 0.245 114.801 114.554 0.003 0.000 2.899 173 T HA 0.570 4.850 4.350 -0.117 0.000 0.284 173 T C 1.238 175.954 174.700 0.027 0.000 1.004 173 T CA -0.740 61.368 62.100 0.012 0.000 1.043 173 T CB 0.662 69.534 68.868 0.006 0.000 1.013 173 T HN 0.027 nan 8.240 nan 0.000 0.518 174 L N 0.592 121.837 121.223 0.036 0.000 2.156 174 L HA 0.021 4.290 4.340 -0.117 0.000 0.208 174 L C 1.909 178.826 176.870 0.080 0.000 1.095 174 L CA 1.220 56.094 54.840 0.056 0.000 0.770 174 L CB -0.429 41.653 42.059 0.039 0.000 0.914 174 L HN 0.822 nan 8.230 nan 0.000 0.439 175 D N -1.673 118.764 120.400 0.061 0.000 2.434 175 D HA -0.077 4.493 4.640 -0.117 0.000 0.232 175 D C 1.528 177.876 176.300 0.080 0.000 1.166 175 D CA 0.217 54.266 54.000 0.082 0.000 0.830 175 D CB 0.236 41.073 40.800 0.061 0.000 0.960 175 D HN 0.015 nan 8.370 nan 0.000 0.497 176 T N -0.421 114.155 114.554 0.036 0.000 2.788 176 T HA -0.097 4.183 4.350 -0.117 0.000 0.268 176 T C 0.314 174.923 174.700 -0.152 0.000 1.044 176 T CA 0.499 62.542 62.100 -0.095 0.000 1.139 176 T CB -0.385 68.351 68.868 -0.219 0.000 0.867 176 T HN 0.078 nan 8.240 nan 0.000 0.454 177 F N 2.505 122.510 119.950 0.092 0.000 2.466 177 F HA 0.534 4.991 4.527 -0.117 0.000 0.363 177 F C 0.765 176.688 175.800 0.205 0.000 1.109 177 F CA -0.434 57.639 58.000 0.123 0.000 1.161 177 F CB 0.487 39.560 39.000 0.123 0.000 1.117 177 F HN -0.050 nan 8.300 nan 0.000 0.539 178 R N 1.539 122.172 120.500 0.222 0.000 2.817 178 R HA 0.842 5.112 4.340 -0.117 0.000 0.268 178 R C -1.353 174.908 176.300 -0.064 0.000 1.027 178 R CA -1.130 55.008 56.100 0.064 0.000 0.928 178 R CB 1.970 32.280 30.300 0.017 0.000 1.228 178 R HN 0.483 nan 8.270 nan 0.000 0.469 179 A N 1.462 124.128 122.820 -0.257 0.000 2.815 179 A HA 0.291 4.541 4.320 -0.117 0.000 0.318 179 A C -0.295 177.138 177.584 -0.252 0.000 1.186 179 A CA -0.672 51.237 52.037 -0.213 0.000 0.754 179 A CB 0.142 19.015 19.000 -0.212 0.000 1.151 179 A HN 0.748 nan 8.150 nan 0.000 0.452 180 N N 0.967 119.563 118.700 -0.172 0.000 2.091 180 N HA -0.185 4.485 4.740 -0.117 0.000 0.193 180 N C 1.049 176.466 175.510 -0.156 0.000 1.021 180 N CA 1.875 54.838 53.050 -0.145 0.000 0.862 180 N CB 0.266 38.694 38.487 -0.098 0.000 1.018 180 N HN 0.738 nan 8.380 nan 0.000 0.429 181 E N 0.231 120.324 120.200 -0.179 0.000 2.307 181 E HA 0.009 4.288 4.350 -0.117 0.000 0.195 181 E C 0.945 177.395 176.600 -0.249 0.000 0.975 181 E CA 0.396 56.686 56.400 -0.183 0.000 0.878 181 E CB 0.165 29.765 29.700 -0.165 0.000 0.845 181 E HN 0.425 nan 8.360 nan 0.000 0.488 182 E N 0.279 120.267 120.200 -0.352 0.000 2.476 182 E HA 0.230 4.510 4.350 -0.117 0.000 0.199 182 E C 0.835 177.262 176.600 -0.288 0.000 1.021 182 E CA 0.466 56.589 56.400 -0.461 0.000 0.907 182 E CB 0.575 29.657 29.700 -1.030 0.000 0.974 182 E HN 0.219 nan 8.360 nan 0.000 0.489 183 G N 0.298 108.928 108.800 -0.283 0.000 2.752 183 G HA2 -0.296 3.594 3.960 -0.117 0.000 0.234 183 G HA3 -0.296 3.594 3.960 -0.117 0.000 0.234 183 G C -0.814 173.918 174.900 -0.280 0.000 1.367 183 G CA -0.409 44.519 45.100 -0.287 0.000 0.879 183 G HN 0.132 nan 8.290 nan 0.000 0.563 184 Y N -0.705 119.624 120.300 0.048 0.000 2.419 184 Y HA 0.585 5.064 4.550 -0.118 0.000 0.328 184 Y C 1.807 177.771 175.900 0.107 0.000 1.162 184 Y CA -0.749 57.397 58.100 0.077 0.000 1.174 184 Y CB 1.177 39.672 38.460 0.058 0.000 1.228 184 Y HN 0.403 nan 8.280 nan 0.000 0.473 185 L N 1.039 122.451 121.223 0.315 0.000 2.093 185 L HA 0.056 4.326 4.340 -0.117 0.000 0.208 185 L C 1.079 178.150 176.870 0.334 0.000 1.085 185 L CA 1.403 56.424 54.840 0.301 0.000 0.755 185 L CB -0.379 41.869 42.059 0.315 0.000 0.904 185 L HN 0.879 nan 8.230 nan 0.000 0.435 186 G N -1.412 107.525 108.800 0.228 0.000 2.489 186 G HA2 0.491 4.380 3.960 -0.117 0.000 0.305 186 G HA3 0.491 4.380 3.960 -0.117 0.000 0.305 186 G C -1.737 173.145 174.900 -0.029 0.000 1.311 186 G CA 0.154 45.291 45.100 0.062 0.000 0.813 186 G HN -0.098 nan 8.290 nan 0.000 0.480 187 V N -2.638 117.233 119.914 -0.073 0.000 3.114 187 V HA 0.873 4.923 4.120 -0.117 0.000 0.308 187 V C -1.250 174.824 176.094 -0.033 0.000 1.168 187 V CA -1.239 61.007 62.300 -0.090 0.000 1.015 187 V CB 1.776 33.545 31.823 -0.090 0.000 1.050 187 V HN 0.787 nan 8.190 nan 0.000 0.433 188 I N 3.957 124.500 120.570 -0.045 0.000 2.382 188 I HA 0.672 4.772 4.170 -0.117 0.000 0.286 188 I C -0.716 175.416 176.117 0.026 0.000 1.002 188 I CA -0.294 61.009 61.300 0.006 0.000 1.135 188 I CB 1.608 39.584 38.000 -0.041 0.000 1.288 188 I HN 0.424 nan 8.210 nan 0.000 0.448 189 I N 4.692 125.330 120.570 0.113 0.000 2.569 189 I HA 0.416 4.515 4.170 -0.117 0.000 0.290 189 I C 0.910 177.097 176.117 0.117 0.000 1.088 189 I CA -0.717 60.621 61.300 0.064 0.000 1.047 189 I CB 1.428 39.410 38.000 -0.029 0.000 1.237 189 I HN 0.778 nan 8.210 nan 0.000 0.421 190 G N 5.868 114.700 108.800 0.055 0.000 2.305 190 G HA2 -0.315 3.575 3.960 -0.117 0.000 0.287 190 G HA3 -0.315 3.575 3.960 -0.117 0.000 0.287 190 G C 0.542 175.468 174.900 0.044 0.000 1.036 190 G CA 0.542 45.673 45.100 0.051 0.000 0.887 190 G HN 0.830 nan 8.290 nan 0.000 0.505 191 N N -1.850 116.866 118.700 0.026 0.000 2.725 191 N HA -0.201 4.468 4.740 -0.117 0.000 0.249 191 N C 0.333 175.835 175.510 -0.014 0.000 1.103 191 N CA 1.992 55.044 53.050 0.003 0.000 0.707 191 N CB -0.602 37.884 38.487 -0.002 0.000 1.043 191 N HN 1.117 nan 8.380 nan 0.000 0.553 192 R N 0.417 120.914 120.500 -0.005 0.000 2.673 192 R HA 0.582 4.852 4.340 -0.117 0.000 0.281 192 R C -0.786 175.417 176.300 -0.162 0.000 0.991 192 R CA -0.603 55.428 56.100 -0.115 0.000 0.896 192 R CB 1.250 31.446 30.300 -0.173 0.000 1.201 192 R HN 0.068 nan 8.270 nan 0.000 0.457 193 I N 4.349 124.754 120.570 -0.275 0.000 2.331 193 I HA 0.243 4.343 4.170 -0.117 0.000 0.292 193 I C -0.953 174.905 176.117 -0.430 0.000 0.998 193 I CA -0.671 60.455 61.300 -0.289 0.000 1.267 193 I CB 1.002 38.823 38.000 -0.299 0.000 1.386 193 I HN 0.569 nan 8.210 nan 0.000 0.476 194 Y N 5.991 126.157 120.300 -0.224 0.000 2.478 194 Y HA 0.364 4.844 4.550 -0.117 0.000 0.329 194 Y C -0.473 175.330 175.900 -0.161 0.000 0.967 194 Y CA -0.690 57.334 58.100 -0.126 0.000 1.255 194 Y CB 0.481 38.901 38.460 -0.067 0.000 1.103 194 Y HN 0.350 nan 8.280 nan 0.000 0.497 195 Y N 2.502 122.872 120.300 0.116 0.000 2.335 195 Y HA 0.142 4.621 4.550 -0.118 0.000 0.331 195 Y C 1.137 177.101 175.900 0.107 0.000 1.094 195 Y CA -0.085 58.074 58.100 0.098 0.000 1.253 195 Y CB 1.193 39.689 38.460 0.060 0.000 1.203 195 Y HN 0.655 nan 8.280 nan 0.000 0.508 196 Q N 1.260 121.237 119.800 0.294 0.000 2.481 196 Q HA 0.201 4.471 4.340 -0.117 0.000 0.219 196 Q C -0.244 175.856 176.000 0.167 0.000 0.920 196 Q CA 0.326 56.246 55.803 0.195 0.000 0.915 196 Q CB 0.680 29.516 28.738 0.163 0.000 1.057 196 Q HN 0.579 nan 8.270 nan 0.000 0.581 197 N N 0.361 119.173 118.700 0.188 0.000 2.405 197 N HA 0.434 5.104 4.740 -0.117 0.000 0.285 197 N C -1.203 174.383 175.510 0.127 0.000 1.262 197 N CA -0.489 52.645 53.050 0.140 0.000 0.773 197 N CB 1.934 40.500 38.487 0.132 0.000 1.490 197 N HN -0.043 nan 8.380 nan 0.000 0.486 198 R N 0.873 121.433 120.500 0.101 0.000 2.561 198 R HA 0.493 4.763 4.340 -0.117 0.000 0.297 198 R C 0.075 176.451 176.300 0.126 0.000 0.969 198 R CA -0.765 55.386 56.100 0.084 0.000 0.879 198 R CB 2.013 32.345 30.300 0.053 0.000 1.178 198 R HN 0.616 nan 8.270 nan 0.000 0.445 199 I N -1.050 119.610 120.570 0.150 0.000 2.696 199 I HA 0.165 4.265 4.170 -0.117 0.000 0.284 199 I C -0.050 176.172 176.117 0.174 0.000 1.129 199 I CA 0.048 61.468 61.300 0.200 0.000 1.410 199 I CB 0.716 38.797 38.000 0.134 0.000 1.399 199 I HN 0.443 nan 8.210 nan 0.000 0.579 200 D N 5.246 125.753 120.400 0.178 0.000 3.139 200 D HA 0.287 4.857 4.640 -0.117 0.000 0.268 200 D C -0.705 175.659 176.300 0.108 0.000 1.322 200 D CA -0.050 54.022 54.000 0.120 0.000 0.940 200 D CB 0.154 41.014 40.800 0.100 0.000 1.050 200 D HN 0.409 nan 8.370 nan 0.000 0.503 201 K N 0.178 120.645 120.400 0.111 0.000 2.512 201 K HA 0.411 4.661 4.320 -0.117 0.000 0.263 201 K C -0.245 176.359 176.600 0.007 0.000 0.966 201 K CA -0.822 55.503 56.287 0.064 0.000 0.851 201 K CB 1.764 34.330 32.500 0.110 0.000 1.395 201 K HN 0.068 nan 8.250 nan 0.000 0.440 202 L N 2.109 123.210 121.223 -0.203 0.000 2.417 202 L HA 0.317 4.586 4.340 -0.117 0.000 0.268 202 L C 0.162 176.940 176.870 -0.154 0.000 1.158 202 L CA 0.063 54.678 54.840 -0.375 0.000 0.819 202 L CB 0.174 41.756 42.059 -0.795 0.000 1.112 202 L HN 0.801 nan 8.230 nan 0.000 0.458 203 H N -1.365 117.612 119.070 -0.154 0.000 2.904 203 H HA 0.323 4.809 4.556 -0.118 0.000 0.290 203 H C 0.175 175.386 175.328 -0.195 0.000 1.437 203 H CA -0.514 55.386 56.048 -0.247 0.000 1.147 203 H CB 0.283 29.672 29.762 -0.621 0.000 1.824 203 H HN 0.677 nan 8.280 nan 0.000 0.505 204 T N -2.077 112.462 114.554 -0.025 0.000 11.819 204 T HA -0.415 3.864 4.350 -0.117 0.000 0.359 204 T C 1.882 176.554 174.700 -0.047 0.000 1.503 204 T CA 4.121 66.222 62.100 0.001 0.000 2.035 204 T CB -2.504 66.435 68.868 0.118 0.000 2.410 204 T HN 1.626 nan 8.240 nan 0.000 0.441 205 T N 0.102 114.625 114.554 -0.051 0.000 2.869 205 T HA -0.121 4.159 4.350 -0.117 0.000 0.270 205 T C 1.802 176.442 174.700 -0.099 0.000 1.082 205 T CA 1.761 63.820 62.100 -0.068 0.000 1.123 205 T CB -0.509 68.323 68.868 -0.059 0.000 0.856 205 T HN 0.796 nan 8.240 nan 0.000 0.499 206 R N 0.755 121.163 120.500 -0.153 0.000 2.393 206 R HA 0.355 4.624 4.340 -0.117 0.000 0.244 206 R C 0.689 176.925 176.300 -0.106 0.000 0.920 206 R CA -0.154 55.854 56.100 -0.152 0.000 1.076 206 R CB 0.430 30.598 30.300 -0.221 0.000 1.119 206 R HN 0.306 nan 8.270 nan 0.000 0.524 207 S N 0.474 116.142 115.700 -0.054 0.000 2.586 207 S HA 0.117 4.516 4.470 -0.117 0.000 0.274 207 S C 1.226 175.736 174.600 -0.150 0.000 1.281 207 S CA -0.734 57.489 58.200 0.038 0.000 1.035 207 S CB 1.471 64.721 63.200 0.084 0.000 0.962 207 S HN 0.146 nan 8.310 nan 0.000 0.512 208 V N 2.377 122.058 119.914 -0.388 0.000 3.649 208 V HA 0.465 4.515 4.120 -0.117 0.000 0.275 208 V C -0.315 175.409 176.094 -0.617 0.000 1.281 208 V CA -0.054 61.957 62.300 -0.482 0.000 1.143 208 V CB -1.218 30.314 31.823 -0.484 0.000 0.892 208 V HN 0.628 nan 8.190 nan 0.000 0.441 209 F N 2.022 121.812 119.950 -0.268 0.000 2.390 209 F HA 0.642 5.098 4.527 -0.118 0.000 0.361 209 F C 0.170 175.842 175.800 -0.213 0.000 1.124 209 F CA -1.164 56.656 58.000 -0.301 0.000 1.149 209 F CB 0.677 39.400 39.000 -0.462 0.000 1.160 209 F HN 0.118 nan 8.300 nan 0.000 0.501 210 D N 2.229 122.629 120.400 0.001 0.000 2.502 210 D HA 0.436 5.005 4.640 -0.117 0.000 0.249 210 D C 0.037 176.345 176.300 0.013 0.000 1.092 210 D CA -0.568 53.427 54.000 -0.008 0.000 0.839 210 D CB 1.652 42.442 40.800 -0.017 0.000 1.264 210 D HN 0.284 nan 8.370 nan 0.000 0.511 211 V N 1.694 121.620 119.914 0.021 0.000 3.177 211 V HA 0.470 4.520 4.120 -0.117 0.000 0.342 211 V C 0.311 176.444 176.094 0.064 0.000 1.379 211 V CA -0.594 61.742 62.300 0.060 0.000 1.191 211 V CB -0.422 31.472 31.823 0.119 0.000 1.167 211 V HN 0.319 nan 8.190 nan 0.000 0.471 212 R N 1.913 122.439 120.500 0.043 0.000 2.370 212 R HA 0.462 4.732 4.340 -0.117 0.000 0.309 212 R C 1.421 177.745 176.300 0.039 0.000 1.059 212 R CA 0.584 56.708 56.100 0.040 0.000 0.981 212 R CB 0.336 30.652 30.300 0.027 0.000 0.972 212 R HN 0.856 nan 8.270 nan 0.000 0.437 213 G N 1.885 110.710 108.800 0.042 0.000 2.176 213 G HA2 -0.259 3.631 3.960 -0.117 0.000 0.253 213 G HA3 -0.259 3.631 3.960 -0.117 0.000 0.253 213 G C 0.124 175.049 174.900 0.042 0.000 0.979 213 G CA -0.162 44.960 45.100 0.037 0.000 0.641 213 G HN 0.433 nan 8.290 nan 0.000 0.530 214 L N 1.050 122.305 121.223 0.053 0.000 2.350 214 L HA 0.541 4.810 4.340 -0.117 0.000 0.275 214 L C 1.722 178.627 176.870 0.058 0.000 1.099 214 L CA 0.228 55.103 54.840 0.057 0.000 0.808 214 L CB 1.383 43.484 42.059 0.071 0.000 1.149 214 L HN 0.298 nan 8.230 nan 0.000 0.442 215 T N -3.407 111.176 114.554 0.048 0.000 2.969 215 T HA 0.127 4.407 4.350 -0.117 0.000 0.250 215 T C 0.549 175.272 174.700 0.039 0.000 1.021 215 T CA 0.043 62.168 62.100 0.041 0.000 1.003 215 T CB 0.360 69.246 68.868 0.031 0.000 1.040 215 T HN 0.599 nan 8.240 nan 0.000 0.492 216 S N 0.497 116.223 115.700 0.044 0.000 2.588 216 S HA 0.809 5.208 4.470 -0.117 0.000 0.275 216 S C -1.260 173.373 174.600 0.054 0.000 1.130 216 S CA -1.040 57.184 58.200 0.041 0.000 0.855 216 S CB 1.818 65.039 63.200 0.034 0.000 1.116 216 S HN 0.248 nan 8.310 nan 0.000 0.472 217 L N 0.868 122.124 121.223 0.054 0.000 2.319 217 L HA 0.651 4.921 4.340 -0.117 0.000 0.267 217 L C -2.462 174.442 176.870 0.056 0.000 1.011 217 L CA -2.362 52.518 54.840 0.068 0.000 0.818 217 L CB 1.198 43.312 42.059 0.092 0.000 1.316 217 L HN 0.495 nan 8.230 nan 0.000 0.432 218 P HA 0.072 nan 4.420 nan 0.000 0.268 218 P C -1.049 176.284 177.300 0.055 0.000 1.205 218 P CA -0.362 62.770 63.100 0.054 0.000 0.771 218 P CB 0.442 32.176 31.700 0.057 0.000 0.858 219 K N 2.187 122.619 120.400 0.053 0.000 2.339 219 K HA 0.337 4.587 4.320 -0.117 0.000 0.286 219 K C -1.156 175.478 176.600 0.056 0.000 1.050 219 K CA -0.320 55.998 56.287 0.052 0.000 0.956 219 K CB 0.248 32.780 32.500 0.053 0.000 0.990 219 K HN 0.179 nan 8.250 nan 0.000 0.475 220 V N 4.426 124.373 119.914 0.055 0.000 2.577 220 V HA 0.253 4.303 4.120 -0.117 0.000 0.303 220 V C -0.818 175.307 176.094 0.051 0.000 1.042 220 V CA -0.993 61.343 62.300 0.061 0.000 0.872 220 V CB 1.923 33.791 31.823 0.076 0.000 0.998 220 V HN 0.833 nan 8.190 nan 0.000 0.423 221 D N 3.109 123.535 120.400 0.044 0.000 2.374 221 D HA 0.670 5.240 4.640 -0.117 0.000 0.239 221 D C -0.646 175.676 176.300 0.036 0.000 0.991 221 D CA -0.289 53.728 54.000 0.028 0.000 0.960 221 D CB 2.692 43.495 40.800 0.005 0.000 1.284 221 D HN 0.340 nan 8.370 nan 0.000 0.512 222 I N 1.381 121.971 120.570 0.033 0.000 2.406 222 I HA 0.317 4.417 4.170 -0.117 0.000 0.290 222 I C -0.499 175.646 176.117 0.048 0.000 0.999 222 I CA -0.616 60.718 61.300 0.056 0.000 1.124 222 I CB 1.485 39.529 38.000 0.072 0.000 1.289 222 I HN 0.012 nan 8.210 nan 0.000 0.441 223 L N 5.689 126.951 121.223 0.065 0.000 2.334 223 L HA 0.476 4.746 4.340 -0.117 0.000 0.276 223 L C -0.871 176.132 176.870 0.223 0.000 1.014 223 L CA -0.906 53.975 54.840 0.069 0.000 0.815 223 L CB 1.863 43.833 42.059 -0.148 0.000 1.268 223 L HN 0.424 nan 8.230 nan 0.000 0.428 224 Y N 0.505 120.872 120.300 0.112 0.000 2.354 224 Y HA 0.586 5.066 4.550 -0.117 0.000 0.322 224 Y C 0.542 176.621 175.900 0.299 0.000 1.253 224 Y CA -0.407 57.779 58.100 0.144 0.000 1.272 224 Y CB 1.916 40.460 38.460 0.140 0.000 1.255 224 Y HN 0.511 nan 8.280 nan 0.000 0.500 225 G N 3.592 112.311 108.800 -0.135 0.000 2.470 225 G HA2 0.547 4.437 3.960 -0.117 0.000 0.320 225 G HA3 0.547 4.437 3.960 -0.117 0.000 0.320 225 G C -2.164 172.807 174.900 0.120 0.000 1.245 225 G CA -0.439 44.681 45.100 0.033 0.000 0.935 225 G HN 0.665 nan 8.290 nan 0.000 0.476 226 Y N -1.491 118.837 120.300 0.046 0.000 2.741 226 Y HA 0.511 4.990 4.550 -0.117 0.000 0.339 226 Y C -0.282 175.659 175.900 0.068 0.000 1.226 226 Y CA -1.660 56.473 58.100 0.056 0.000 1.072 226 Y CB 0.533 39.077 38.460 0.141 0.000 1.331 226 Y HN 0.503 nan 8.280 nan 0.000 0.453 227 Q N 1.916 121.813 119.800 0.161 0.000 2.286 227 Q HA 0.096 4.366 4.340 -0.117 0.000 0.290 227 Q C -0.634 175.382 176.000 0.027 0.000 1.049 227 Q CA 1.458 57.302 55.803 0.069 0.000 0.923 227 Q CB 0.037 28.836 28.738 0.102 0.000 1.183 227 Q HN 0.754 nan 8.270 nan 0.000 0.383 228 D N 0.848 121.218 120.400 -0.051 0.000 3.041 228 D HA -0.134 4.436 4.640 -0.117 0.000 0.220 228 D C -0.731 175.448 176.300 -0.201 0.000 1.157 228 D CA 1.194 55.161 54.000 -0.054 0.000 0.876 228 D CB -1.070 39.763 40.800 0.055 0.000 1.107 228 D HN 0.736 nan 8.370 nan 0.000 0.422 229 D N 0.644 120.750 120.400 -0.491 0.000 2.488 229 D HA 0.172 4.742 4.640 -0.117 0.000 0.238 229 D C -2.103 174.041 176.300 -0.262 0.000 1.138 229 D CA -0.830 52.745 54.000 -0.708 0.000 0.873 229 D CB 0.320 40.703 40.800 -0.695 0.000 1.183 229 D HN 0.113 nan 8.370 nan 0.000 0.458 230 P HA 0.110 nan 4.420 nan 0.000 0.284 230 P C 0.202 177.411 177.300 -0.152 0.000 1.253 230 P CA -0.393 62.590 63.100 -0.196 0.000 0.800 230 P CB 1.548 32.968 31.700 -0.467 0.000 0.961 231 E N 2.800 122.979 120.200 -0.035 0.000 2.216 231 E HA -0.183 4.097 4.350 -0.117 0.000 0.192 231 E C 1.401 178.074 176.600 0.121 0.000 0.988 231 E CA 0.658 57.094 56.400 0.061 0.000 0.834 231 E CB -0.442 29.266 29.700 0.014 0.000 0.772 231 E HN 0.534 nan 8.360 nan 0.000 0.479 232 Y N -0.039 120.337 120.300 0.127 0.000 2.403 232 Y HA -0.086 4.393 4.550 -0.118 0.000 0.291 232 Y C 1.630 177.594 175.900 0.108 0.000 1.143 232 Y CA 0.689 58.852 58.100 0.106 0.000 1.257 232 Y CB -0.556 37.948 38.460 0.074 0.000 0.984 232 Y HN -0.001 nan 8.280 nan 0.000 0.550 233 L N -1.130 119.916 121.223 -0.294 0.000 2.217 233 L HA -0.144 4.126 4.340 -0.117 0.000 0.211 233 L C 1.948 178.756 176.870 -0.103 0.000 1.107 233 L CA 1.080 55.813 54.840 -0.179 0.000 0.783 233 L CB -0.561 41.298 42.059 -0.333 0.000 0.919 233 L HN 0.219 nan 8.230 nan 0.000 0.442 234 Y N 0.093 120.371 120.300 -0.037 0.000 2.220 234 Y HA -0.222 4.258 4.550 -0.116 0.000 0.291 234 Y C 2.509 178.432 175.900 0.039 0.000 1.129 234 Y CA 1.155 59.252 58.100 -0.005 0.000 1.161 234 Y CB -0.317 38.121 38.460 -0.037 0.000 0.997 234 Y HN 0.191 nan 8.280 nan 0.000 0.522 235 D N -0.136 120.395 120.400 0.218 0.000 2.123 235 D HA -0.194 4.376 4.640 -0.117 0.000 0.196 235 D C 2.256 178.659 176.300 0.172 0.000 0.992 235 D CA 1.440 55.542 54.000 0.171 0.000 0.833 235 D CB -0.402 40.499 40.800 0.167 0.000 0.954 235 D HN 0.364 nan 8.370 nan 0.000 0.455 236 A N 1.332 124.265 122.820 0.187 0.000 1.877 236 A HA -0.075 4.175 4.320 -0.117 0.000 0.216 236 A C 2.368 180.091 177.584 0.232 0.000 1.186 236 A CA 2.307 54.474 52.037 0.216 0.000 0.620 236 A CB -0.677 18.420 19.000 0.161 0.000 0.822 236 A HN 0.251 nan 8.150 nan 0.000 0.443 237 A N -0.063 122.826 122.820 0.115 0.000 1.873 237 A HA -0.057 4.192 4.320 -0.117 0.000 0.215 237 A C 2.129 179.796 177.584 0.138 0.000 1.186 237 A CA 1.473 53.566 52.037 0.092 0.000 0.616 237 A CB -0.631 18.379 19.000 0.017 0.000 0.823 237 A HN 0.499 nan 8.150 nan 0.000 0.442 238 I N -0.526 120.120 120.570 0.127 0.000 2.163 238 I HA -0.337 3.763 4.170 -0.117 0.000 0.243 238 I C 2.667 178.842 176.117 0.097 0.000 1.085 238 I CA 1.700 63.064 61.300 0.106 0.000 1.347 238 I CB -0.539 37.520 38.000 0.097 0.000 1.044 238 I HN 0.422 nan 8.210 nan 0.000 0.408 239 Q N -0.328 119.540 119.800 0.113 0.000 2.364 239 Q HA -0.202 4.068 4.340 -0.117 0.000 0.209 239 Q C 1.017 176.972 176.000 -0.075 0.000 0.977 239 Q CA 1.097 56.919 55.803 0.032 0.000 0.885 239 Q CB -0.085 28.673 28.738 0.034 0.000 0.941 239 Q HN 0.620 nan 8.270 nan 0.000 0.464 240 H N -1.573 117.519 119.070 0.036 0.000 2.505 240 H HA 0.242 4.728 4.556 -0.118 0.000 0.289 240 H C 0.702 176.047 175.328 0.029 0.000 1.052 240 H CA 0.445 56.511 56.048 0.030 0.000 1.156 240 H CB 0.712 30.492 29.762 0.030 0.000 1.507 240 H HN 0.315 nan 8.280 nan 0.000 0.548 241 G N 0.986 109.841 108.800 0.091 0.000 2.176 241 G HA2 -0.292 3.598 3.960 -0.117 0.000 0.252 241 G HA3 -0.292 3.598 3.960 -0.117 0.000 0.252 241 G C 0.399 175.343 174.900 0.074 0.000 1.024 241 G CA 0.290 45.431 45.100 0.068 0.000 0.755 241 G HN 0.480 nan 8.290 nan 0.000 0.507 242 V N -2.800 117.164 119.914 0.084 0.000 2.715 242 V HA 0.631 4.681 4.120 -0.117 0.000 0.299 242 V C 1.265 177.396 176.094 0.063 0.000 1.054 242 V CA -0.016 62.326 62.300 0.070 0.000 1.077 242 V CB 1.432 33.294 31.823 0.066 0.000 0.972 242 V HN 0.058 nan 8.190 nan 0.000 0.484 243 K N 2.741 123.177 120.400 0.060 0.000 2.352 243 K HA 0.352 4.601 4.320 -0.117 0.000 0.194 243 K C 0.616 177.253 176.600 0.061 0.000 1.038 243 K CA 0.966 57.287 56.287 0.058 0.000 1.023 243 K CB 0.875 33.409 32.500 0.057 0.000 0.840 243 K HN 1.008 nan 8.250 nan 0.000 0.519 244 G N 0.456 109.295 108.800 0.064 0.000 2.696 244 G HA2 0.667 4.557 3.960 -0.117 0.000 0.295 244 G HA3 0.667 4.557 3.960 -0.117 0.000 0.295 244 G C -1.364 173.576 174.900 0.067 0.000 1.398 244 G CA -0.568 44.572 45.100 0.067 0.000 0.920 244 G HN -0.011 nan 8.290 nan 0.000 0.492 245 I N 1.061 121.674 120.570 0.070 0.000 2.512 245 I HA 0.320 4.419 4.170 -0.117 0.000 0.287 245 I C -0.636 175.537 176.117 0.093 0.000 1.069 245 I CA -0.981 60.363 61.300 0.073 0.000 1.056 245 I CB 2.446 40.495 38.000 0.081 0.000 1.229 245 I HN 0.134 nan 8.210 nan 0.000 0.429 246 V N 6.414 126.389 119.914 0.102 0.000 2.394 246 V HA 0.240 4.290 4.120 -0.117 0.000 0.282 246 V C -0.880 175.315 176.094 0.168 0.000 1.031 246 V CA -0.622 61.752 62.300 0.123 0.000 0.881 246 V CB 1.500 33.395 31.823 0.120 0.000 0.982 246 V HN 0.480 nan 8.190 nan 0.000 0.451 247 Y N 4.754 125.076 120.300 0.037 0.000 2.353 247 Y HA 0.645 5.124 4.550 -0.117 0.000 0.340 247 Y C 0.398 176.310 175.900 0.020 0.000 0.972 247 Y CA -1.343 56.781 58.100 0.039 0.000 1.157 247 Y CB 1.190 39.690 38.460 0.067 0.000 1.157 247 Y HN 0.657 nan 8.280 nan 0.000 0.495 248 A N 6.044 128.651 122.820 -0.354 0.000 3.004 248 A HA 0.518 4.768 4.320 -0.117 0.000 0.286 248 A C 0.772 177.818 177.584 -0.897 0.000 1.632 248 A CA 0.158 51.939 52.037 -0.427 0.000 1.339 248 A CB -1.181 17.728 19.000 -0.152 0.000 1.136 248 A HN 0.990 nan 8.150 nan 0.000 0.577 249 G N 0.912 109.013 108.800 -1.164 0.000 2.616 249 G HA2 0.465 4.355 3.960 -0.117 0.000 0.268 249 G HA3 0.465 4.355 3.960 -0.117 0.000 0.268 249 G C 0.229 174.848 174.900 -0.468 0.000 1.213 249 G CA -0.762 43.655 45.100 -1.138 0.000 0.926 249 G HN 0.610 nan 8.290 nan 0.000 0.523 250 M N 0.806 120.261 119.600 -0.242 0.000 2.242 250 M HA 0.373 4.783 4.480 -0.117 0.000 0.344 250 M C 1.431 177.685 176.300 -0.077 0.000 1.140 250 M CA 0.920 56.144 55.300 -0.127 0.000 1.160 250 M CB 0.646 33.222 32.600 -0.039 0.000 1.491 250 M HN 1.018 nan 8.290 nan 0.000 0.459 251 G N 1.695 110.458 108.800 -0.062 0.000 2.627 251 G HA2 -0.303 3.587 3.960 -0.117 0.000 0.312 251 G HA3 -0.303 3.587 3.960 -0.117 0.000 0.312 251 G C 0.248 175.127 174.900 -0.035 0.000 1.299 251 G CA 0.195 45.273 45.100 -0.037 0.000 0.989 251 G HN 1.140 nan 8.290 nan 0.000 0.547 252 A N 0.683 123.496 122.820 -0.011 0.000 3.074 252 A HA 0.615 4.864 4.320 -0.117 0.000 0.251 252 A C 1.923 179.518 177.584 0.018 0.000 1.695 252 A CA 1.353 53.390 52.037 0.001 0.000 1.343 252 A CB -1.370 17.636 19.000 0.010 0.000 1.078 252 A HN 2.812 nan 8.150 nan 0.000 0.644 253 G N 0.183 108.986 108.800 0.005 0.000 2.221 253 G HA2 -0.231 3.659 3.960 -0.117 0.000 0.265 253 G HA3 -0.231 3.659 3.960 -0.117 0.000 0.265 253 G C 0.337 175.337 174.900 0.168 0.000 1.041 253 G CA 0.353 45.495 45.100 0.070 0.000 0.807 253 G HN 0.779 nan 8.290 nan 0.000 0.502 254 S N -1.163 114.604 115.700 0.112 0.000 2.572 254 S HA 0.496 4.896 4.470 -0.117 0.000 0.279 254 S C 0.564 175.286 174.600 0.203 0.000 1.341 254 S CA 0.073 58.339 58.200 0.109 0.000 1.043 254 S CB 1.964 65.195 63.200 0.052 0.000 0.887 254 S HN 0.853 nan 8.310 nan 0.000 0.516 255 V N 2.531 122.496 119.914 0.085 0.000 2.656 255 V HA 0.511 4.560 4.120 -0.117 0.000 0.307 255 V C 0.314 176.382 176.094 -0.045 0.000 1.051 255 V CA -0.987 61.309 62.300 -0.007 0.000 0.893 255 V CB 1.861 33.580 31.823 -0.173 0.000 0.999 255 V HN 0.984 nan 8.190 nan 0.000 0.426 256 S N 2.653 118.317 115.700 -0.060 0.000 2.645 256 S HA 0.303 4.702 4.470 -0.117 0.000 0.266 256 S C 1.403 175.940 174.600 -0.105 0.000 1.258 256 S CA 0.019 58.178 58.200 -0.068 0.000 0.990 256 S CB 1.476 64.635 63.200 -0.068 0.000 0.967 256 S HN 1.364 nan 8.310 nan 0.000 0.556 257 V N -0.482 119.381 119.914 -0.085 0.000 2.568 257 V HA -0.138 3.912 4.120 -0.117 0.000 0.253 257 V C 2.326 178.347 176.094 -0.121 0.000 1.072 257 V CA 1.580 63.825 62.300 -0.092 0.000 1.084 257 V CB -1.248 30.537 31.823 -0.063 0.000 0.676 257 V HN 0.842 nan 8.190 nan 0.000 0.469 258 R N 1.105 121.531 120.500 -0.124 0.000 2.075 258 R HA 0.140 4.410 4.340 -0.117 0.000 0.226 258 R C 2.626 178.774 176.300 -0.254 0.000 1.114 258 R CA 1.238 57.253 56.100 -0.142 0.000 0.972 258 R CB -0.917 29.324 30.300 -0.099 0.000 0.869 258 R HN 0.586 nan 8.270 nan 0.000 0.437 259 G N 1.386 110.021 108.800 -0.275 0.000 2.418 259 G HA2 -0.227 3.663 3.960 -0.117 0.000 0.217 259 G HA3 -0.227 3.663 3.960 -0.117 0.000 0.217 259 G C 1.455 175.997 174.900 -0.597 0.000 1.158 259 G CA 0.616 45.427 45.100 -0.482 0.000 0.771 259 G HN 0.133 nan 8.290 nan 0.000 0.545 260 I N 1.303 121.653 120.570 -0.366 0.000 2.179 260 I HA -0.190 3.910 4.170 -0.117 0.000 0.242 260 I C 3.329 179.269 176.117 -0.294 0.000 1.088 260 I CA 0.978 62.100 61.300 -0.296 0.000 1.357 260 I CB -0.290 37.599 38.000 -0.186 0.000 1.051 260 I HN 0.254 nan 8.210 nan 0.000 0.409 261 A N 1.011 123.677 122.820 -0.258 0.000 1.883 261 A HA -0.187 4.063 4.320 -0.117 0.000 0.217 261 A C 2.436 179.859 177.584 -0.268 0.000 1.186 261 A CA 2.151 54.064 52.037 -0.206 0.000 0.624 261 A CB -1.532 17.378 19.000 -0.150 0.000 0.822 261 A HN 0.478 nan 8.150 nan 0.000 0.444 262 G N -1.034 107.492 108.800 -0.457 0.000 2.418 262 G HA2 -0.215 3.674 3.960 -0.117 0.000 0.217 262 G HA3 -0.215 3.674 3.960 -0.117 0.000 0.217 262 G C 1.661 176.253 174.900 -0.512 0.000 1.158 262 G CA 1.189 45.947 45.100 -0.570 0.000 0.771 262 G HN 0.460 nan 8.290 nan 0.000 0.545 263 M N -0.192 119.033 119.600 -0.626 0.000 2.117 263 M HA -0.010 4.399 4.480 -0.117 0.000 0.262 263 M C 2.810 179.014 176.300 -0.160 0.000 1.065 263 M CA 1.170 56.282 55.300 -0.312 0.000 1.114 263 M CB -0.180 32.235 32.600 -0.309 0.000 1.361 263 M HN 0.132 nan 8.290 nan 0.000 0.408 264 R N 0.019 120.420 120.500 -0.165 0.000 2.096 264 R HA -0.133 4.137 4.340 -0.117 0.000 0.235 264 R C 2.129 178.390 176.300 -0.065 0.000 1.127 264 R CA 1.228 57.269 56.100 -0.099 0.000 0.968 264 R CB -0.277 29.966 30.300 -0.095 0.000 0.861 264 R HN 0.398 nan 8.270 nan 0.000 0.440 265 K N 0.349 120.707 120.400 -0.070 0.000 2.026 265 K HA -0.096 4.154 4.320 -0.117 0.000 0.208 265 K C 2.192 178.793 176.600 0.002 0.000 1.048 265 K CA 1.399 57.670 56.287 -0.027 0.000 0.929 265 K CB -0.151 32.340 32.500 -0.014 0.000 0.713 265 K HN 0.135 nan 8.250 nan 0.000 0.439 266 A N 1.420 124.249 122.820 0.014 0.000 1.902 266 A HA -0.147 4.103 4.320 -0.117 0.000 0.217 266 A C 2.126 179.724 177.584 0.024 0.000 1.181 266 A CA 1.297 53.361 52.037 0.046 0.000 0.623 266 A CB -0.671 18.382 19.000 0.089 0.000 0.818 266 A HN 0.164 nan 8.150 nan 0.000 0.443 267 L N -0.045 121.179 121.223 0.002 0.000 2.046 267 L HA -0.225 4.045 4.340 -0.117 0.000 0.208 267 L C 2.605 179.475 176.870 0.000 0.000 1.077 267 L CA 1.806 56.645 54.840 -0.002 0.000 0.747 267 L CB -0.712 41.336 42.059 -0.019 0.000 0.896 267 L HN 0.718 nan 8.230 nan 0.000 0.432 268 E N -0.346 119.852 120.200 -0.004 0.000 2.478 268 E HA -0.155 4.125 4.350 -0.117 0.000 0.198 268 E C 1.162 177.766 176.600 0.007 0.000 1.046 268 E CA 0.607 57.006 56.400 -0.001 0.000 0.870 268 E CB 0.009 29.706 29.700 -0.006 0.000 0.818 268 E HN 0.288 nan 8.360 nan 0.000 0.527 269 K N 0.110 120.519 120.400 0.014 0.000 2.399 269 K HA 0.141 4.391 4.320 -0.117 0.000 0.204 269 K C 0.854 177.468 176.600 0.023 0.000 1.023 269 K CA 0.472 56.771 56.287 0.020 0.000 1.127 269 K CB 1.133 33.650 32.500 0.028 0.000 0.856 269 K HN 0.336 nan 8.250 nan 0.000 0.514 270 G N 1.205 110.017 108.800 0.020 0.000 2.159 270 G HA2 -0.245 3.645 3.960 -0.117 0.000 0.256 270 G HA3 -0.245 3.645 3.960 -0.117 0.000 0.256 270 G C 0.200 175.118 174.900 0.030 0.000 0.977 270 G CA 0.222 45.335 45.100 0.023 0.000 0.652 270 G HN 0.129 nan 8.290 nan 0.000 0.531 271 V N 0.969 120.903 119.914 0.034 0.000 2.530 271 V HA 0.436 4.486 4.120 -0.117 0.000 0.282 271 V C 1.065 177.181 176.094 0.037 0.000 1.048 271 V CA -0.550 61.776 62.300 0.043 0.000 0.997 271 V CB 1.759 33.615 31.823 0.056 0.000 0.987 271 V HN 0.219 nan 8.190 nan 0.000 0.477 272 V N 6.180 126.118 119.914 0.039 0.000 2.432 272 V HA 0.231 4.281 4.120 -0.117 0.000 0.271 272 V C 0.138 176.248 176.094 0.027 0.000 1.046 272 V CA -0.225 62.092 62.300 0.028 0.000 0.945 272 V CB 1.475 33.319 31.823 0.035 0.000 0.992 272 V HN 0.610 nan 8.190 nan 0.000 0.471 273 V N 6.873 126.793 119.914 0.011 0.000 2.394 273 V HA 0.475 4.524 4.120 -0.117 0.000 0.282 273 V C -0.021 176.062 176.094 -0.019 0.000 1.031 273 V CA -0.490 61.823 62.300 0.020 0.000 0.881 273 V CB 1.522 33.357 31.823 0.019 0.000 0.982 273 V HN 0.866 nan 8.190 nan 0.000 0.451 274 M N 6.579 126.174 119.600 -0.008 0.000 2.078 274 M HA 0.499 4.908 4.480 -0.117 0.000 0.320 274 M C -0.460 175.852 176.300 0.020 0.000 0.969 274 M CA -0.325 54.924 55.300 -0.086 0.000 0.929 274 M CB 1.103 33.600 32.600 -0.171 0.000 1.504 274 M HN 0.494 nan 8.290 nan 0.000 0.419 275 R N 2.931 123.447 120.500 0.026 0.000 2.216 275 R HA 0.486 4.756 4.340 -0.117 0.000 0.332 275 R C -0.218 176.119 176.300 0.063 0.000 1.056 275 R CA -0.264 55.920 56.100 0.141 0.000 0.901 275 R CB 1.035 31.431 30.300 0.159 0.000 1.039 275 R HN 0.834 nan 8.270 nan 0.000 0.456 276 S N 1.179 116.904 115.700 0.042 0.000 2.788 276 S HA 0.493 4.893 4.470 -0.117 0.000 0.291 276 S C -0.495 174.055 174.600 -0.083 0.000 1.061 276 S CA -0.442 57.759 58.200 0.001 0.000 0.923 276 S CB 1.856 65.074 63.200 0.030 0.000 1.339 276 S HN 0.510 nan 8.310 nan 0.000 0.591 277 T N -0.342 114.158 114.554 -0.089 0.000 2.909 277 T HA 0.450 4.729 4.350 -0.117 0.000 0.299 277 T C 0.514 175.127 174.700 -0.146 0.000 1.073 277 T CA -0.642 61.373 62.100 -0.141 0.000 0.999 277 T CB 1.278 70.099 68.868 -0.077 0.000 1.098 277 T HN 0.704 nan 8.240 nan 0.000 0.477 278 R N 1.605 121.971 120.500 -0.223 0.000 2.276 278 R HA 0.081 4.350 4.340 -0.117 0.000 0.196 278 R C 1.763 178.020 176.300 -0.072 0.000 0.961 278 R CA 1.273 57.261 56.100 -0.186 0.000 1.024 278 R CB -0.864 29.153 30.300 -0.472 0.000 0.940 278 R HN 0.682 nan 8.270 nan 0.000 0.480 279 T N -2.512 111.997 114.554 -0.076 0.000 2.720 279 T HA -0.011 4.269 4.350 -0.117 0.000 0.268 279 T C 1.758 176.444 174.700 -0.022 0.000 1.037 279 T CA 1.624 63.700 62.100 -0.040 0.000 1.144 279 T CB -0.306 68.537 68.868 -0.041 0.000 0.864 279 T HN 0.536 nan 8.240 nan 0.000 0.444 280 G N 1.029 109.816 108.800 -0.022 0.000 2.380 280 G HA2 -0.118 3.771 3.960 -0.117 0.000 0.197 280 G HA3 -0.118 3.771 3.960 -0.117 0.000 0.197 280 G C -0.053 174.829 174.900 -0.030 0.000 1.001 280 G CA -0.028 45.062 45.100 -0.017 0.000 0.668 280 G HN 0.740 nan 8.290 nan 0.000 0.483 281 N N -0.061 118.619 118.700 -0.035 0.000 2.708 281 N HA 0.578 5.248 4.740 -0.117 0.000 0.257 281 N C 0.068 175.556 175.510 -0.036 0.000 1.373 281 N CA 0.448 53.471 53.050 -0.045 0.000 0.843 281 N CB 2.098 40.553 38.487 -0.054 0.000 1.503 281 N HN 1.550 nan 8.380 nan 0.000 0.504 282 G N 0.146 108.924 108.800 -0.038 0.000 2.592 282 G HA2 -0.092 3.798 3.960 -0.117 0.000 0.684 282 G HA3 -0.092 3.798 3.960 -0.117 0.000 0.684 282 G C -1.403 173.499 174.900 0.002 0.000 1.291 282 G CA -0.910 44.177 45.100 -0.022 0.000 0.891 282 G HN 0.390 nan 8.290 nan 0.000 0.544 283 I N 0.390 120.968 120.570 0.013 0.000 2.353 283 I HA 0.411 4.510 4.170 -0.117 0.000 0.293 283 I C 0.706 176.848 176.117 0.041 0.000 0.992 283 I CA -0.709 60.616 61.300 0.042 0.000 1.268 283 I CB 1.196 39.222 38.000 0.045 0.000 1.387 283 I HN 0.347 nan 8.210 nan 0.000 0.478 284 V N 9.033 128.982 119.914 0.059 0.000 2.320 284 V HA 0.238 4.288 4.120 -0.117 0.000 0.265 284 V C -1.813 174.325 176.094 0.072 0.000 1.048 284 V CA -1.355 60.975 62.300 0.050 0.000 0.865 284 V CB 1.037 32.887 31.823 0.044 0.000 1.043 284 V HN 0.615 nan 8.190 nan 0.000 0.474 285 P HA 0.342 nan 4.420 nan 0.000 0.274 285 P C -2.750 174.590 177.300 0.066 0.000 1.237 285 P CA -1.775 61.365 63.100 0.068 0.000 0.793 285 P CB 0.387 32.112 31.700 0.041 0.000 0.977 286 P HA 0.200 nan 4.420 nan 0.000 0.269 286 P C -0.571 176.752 177.300 0.037 0.000 1.215 286 P CA 0.682 63.821 63.100 0.066 0.000 0.780 286 P CB 0.299 32.047 31.700 0.080 0.000 0.898 287 D N 1.262 121.678 120.400 0.026 0.000 2.591 287 D HA 0.027 4.597 4.640 -0.117 0.000 0.222 287 D C 0.491 176.795 176.300 0.006 0.000 1.360 287 D CA -0.244 53.765 54.000 0.014 0.000 0.967 287 D CB 1.119 41.927 40.800 0.012 0.000 1.456 287 D HN 0.164 nan 8.370 nan 0.000 0.588 288 E N 1.731 121.934 120.200 0.004 0.000 2.204 288 E HA -0.126 4.154 4.350 -0.117 0.000 0.194 288 E C 1.064 177.659 176.600 -0.008 0.000 0.989 288 E CA 0.829 57.228 56.400 -0.001 0.000 0.824 288 E CB 0.468 30.168 29.700 -0.000 0.000 0.756 288 E HN 0.572 nan 8.360 nan 0.000 0.477 289 E N 0.357 120.551 120.200 -0.009 0.000 2.274 289 E HA -0.009 4.271 4.350 -0.117 0.000 0.194 289 E C 0.963 177.550 176.600 -0.023 0.000 0.996 289 E CA 0.349 56.740 56.400 -0.015 0.000 0.840 289 E CB 0.122 29.814 29.700 -0.013 0.000 0.772 289 E HN 0.257 nan 8.360 nan 0.000 0.491 290 L N 2.397 123.608 121.223 -0.021 0.000 2.344 290 L HA 0.336 4.606 4.340 -0.117 0.000 0.272 290 L C -2.050 174.797 176.870 -0.037 0.000 1.035 290 L CA -2.120 52.701 54.840 -0.032 0.000 0.807 290 L CB 1.113 43.159 42.059 -0.020 0.000 1.237 290 L HN -0.133 nan 8.230 nan 0.000 0.442 291 P HA 0.355 nan 4.420 nan 0.000 0.279 291 P C -0.028 177.243 177.300 -0.050 0.000 1.252 291 P CA 0.182 63.247 63.100 -0.058 0.000 0.811 291 P CB 1.427 33.077 31.700 -0.083 0.000 1.035 292 G N 0.236 109.011 108.800 -0.042 0.000 2.760 292 G HA2 -0.138 3.752 3.960 -0.117 0.000 0.246 292 G HA3 -0.138 3.752 3.960 -0.117 0.000 0.246 292 G C -0.891 173.980 174.900 -0.047 0.000 1.359 292 G CA -0.513 44.563 45.100 -0.040 0.000 0.861 292 G HN 0.569 nan 8.290 nan 0.000 0.541 293 L N -0.704 120.472 121.223 -0.079 0.000 2.376 293 L HA 0.810 5.080 4.340 -0.117 0.000 0.267 293 L C 1.017 177.813 176.870 -0.123 0.000 1.035 293 L CA -1.073 53.697 54.840 -0.117 0.000 0.800 293 L CB 1.429 43.365 42.059 -0.206 0.000 1.290 293 L HN 0.981 nan 8.230 nan 0.000 0.462 294 V N -2.598 117.236 119.914 -0.132 0.000 2.715 294 V HA 0.393 4.442 4.120 -0.117 0.000 0.310 294 V C 0.597 176.601 176.094 -0.149 0.000 1.054 294 V CA -0.305 61.946 62.300 -0.081 0.000 0.928 294 V CB 1.549 33.382 31.823 0.016 0.000 1.007 294 V HN 0.862 nan 8.190 nan 0.000 0.437 295 S N 0.646 116.316 115.700 -0.050 0.000 2.631 295 S HA 0.053 4.453 4.470 -0.117 0.000 0.217 295 S C 0.724 175.469 174.600 0.242 0.000 0.958 295 S CA 0.499 58.759 58.200 0.100 0.000 0.920 295 S CB -0.934 62.359 63.200 0.154 0.000 0.776 295 S HN 1.242 nan 8.310 nan 0.000 0.517 296 D N 1.755 122.258 120.400 0.171 0.000 3.528 296 D HA -0.264 4.306 4.640 -0.117 0.000 0.163 296 D C 0.716 177.116 176.300 0.166 0.000 1.069 296 D CA 2.338 56.476 54.000 0.230 0.000 1.082 296 D CB -1.443 39.537 40.800 0.301 0.000 0.538 296 D HN 0.641 nan 8.370 nan 0.000 0.579 297 S N 0.050 115.844 115.700 0.158 0.000 2.597 297 S HA 0.349 4.748 4.470 -0.117 0.000 0.224 297 S C 0.612 175.244 174.600 0.053 0.000 0.955 297 S CA -0.393 57.861 58.200 0.089 0.000 0.933 297 S CB 0.045 63.290 63.200 0.075 0.000 0.788 297 S HN 0.310 nan 8.310 nan 0.000 0.488 298 L N 4.177 125.456 121.223 0.092 0.000 2.380 298 L HA 0.370 4.640 4.340 -0.117 0.000 0.273 298 L C 0.593 177.500 176.870 0.061 0.000 1.138 298 L CA -0.304 54.556 54.840 0.034 0.000 0.832 298 L CB 0.248 42.383 42.059 0.127 0.000 1.124 298 L HN 0.381 nan 8.230 nan 0.000 0.454 299 N N 3.772 122.480 118.700 0.015 0.000 2.347 299 N HA 0.275 4.945 4.740 -0.117 0.000 0.253 299 N C -2.182 173.403 175.510 0.126 0.000 1.274 299 N CA -1.843 51.244 53.050 0.061 0.000 0.941 299 N CB -0.208 38.311 38.487 0.054 0.000 1.200 299 N HN 0.178 nan 8.380 nan 0.000 0.514 300 P HA -0.157 nan 4.420 nan 0.000 0.215 300 P C 1.078 178.457 177.300 0.132 0.000 1.157 300 P CA 2.744 65.911 63.100 0.111 0.000 0.874 300 P CB -0.161 31.590 31.700 0.085 0.000 0.790 301 A N -1.032 121.862 122.820 0.123 0.000 1.877 301 A HA -0.251 3.999 4.320 -0.117 0.000 0.216 301 A C 2.002 179.628 177.584 0.069 0.000 1.186 301 A CA 1.924 54.008 52.037 0.077 0.000 0.620 301 A CB -1.836 17.184 19.000 0.033 0.000 0.822 301 A HN 0.227 nan 8.150 nan 0.000 0.443 302 H N -0.440 118.651 119.070 0.035 0.000 2.357 302 H HA 0.126 4.613 4.556 -0.116 0.000 0.301 302 H C 2.466 177.885 175.328 0.152 0.000 1.082 302 H CA 1.523 57.580 56.048 0.015 0.000 1.342 302 H CB -0.268 29.316 29.762 -0.297 0.000 1.389 302 H HN 0.501 nan 8.280 nan 0.000 0.511 303 A N 0.987 123.984 122.820 0.296 0.000 1.908 303 A HA -0.266 3.984 4.320 -0.117 0.000 0.218 303 A C 2.295 180.086 177.584 0.346 0.000 1.181 303 A CA 1.968 54.248 52.037 0.405 0.000 0.627 303 A CB -0.625 18.619 19.000 0.407 0.000 0.818 303 A HN 0.423 nan 8.150 nan 0.000 0.445 304 R N -0.442 120.195 120.500 0.228 0.000 2.083 304 R HA -0.133 4.137 4.340 -0.117 0.000 0.237 304 R C 1.870 178.253 176.300 0.138 0.000 1.137 304 R CA 1.831 58.033 56.100 0.169 0.000 0.951 304 R CB -0.342 30.028 30.300 0.117 0.000 0.851 304 R HN 0.425 nan 8.270 nan 0.000 0.434 305 I N 1.159 121.810 120.570 0.134 0.000 2.127 305 I HA -0.264 3.835 4.170 -0.117 0.000 0.241 305 I C 2.384 178.450 176.117 -0.086 0.000 1.075 305 I CA 1.033 62.382 61.300 0.082 0.000 1.334 305 I CB -1.148 36.938 38.000 0.143 0.000 1.040 305 I HN 0.322 nan 8.210 nan 0.000 0.405 306 L N 0.496 121.667 121.223 -0.085 0.000 2.093 306 L HA -0.165 4.105 4.340 -0.117 0.000 0.208 306 L C 2.290 179.021 176.870 -0.231 0.000 1.085 306 L CA 1.485 56.098 54.840 -0.378 0.000 0.755 306 L CB -0.764 40.980 42.059 -0.526 0.000 0.904 306 L HN 0.130 nan 8.230 nan 0.000 0.435 307 L N -0.953 120.349 121.223 0.132 0.000 2.046 307 L HA -0.187 4.083 4.340 -0.117 0.000 0.208 307 L C 2.363 179.283 176.870 0.084 0.000 1.077 307 L CA 1.851 56.851 54.840 0.266 0.000 0.747 307 L CB -0.428 41.823 42.059 0.319 0.000 0.896 307 L HN 0.303 nan 8.230 nan 0.000 0.432 308 M N -1.422 118.193 119.600 0.026 0.000 2.086 308 M HA -0.253 4.157 4.480 -0.117 0.000 0.261 308 M C 2.222 178.475 176.300 -0.078 0.000 1.067 308 M CA 1.892 57.197 55.300 0.009 0.000 1.116 308 M CB -0.496 32.130 32.600 0.044 0.000 1.348 308 M HN 0.275 nan 8.290 nan 0.000 0.407 309 L N -0.361 120.696 121.223 -0.276 0.000 2.093 309 L HA -0.151 4.118 4.340 -0.117 0.000 0.208 309 L C 2.832 179.457 176.870 -0.409 0.000 1.085 309 L CA 1.024 55.553 54.840 -0.518 0.000 0.755 309 L CB -0.878 40.499 42.059 -1.137 0.000 0.904 309 L HN 0.301 nan 8.230 nan 0.000 0.435 310 A N 0.217 122.853 122.820 -0.307 0.000 1.908 310 A HA -0.174 4.075 4.320 -0.117 0.000 0.218 310 A C 2.172 179.895 177.584 0.230 0.000 1.181 310 A CA 1.408 53.541 52.037 0.160 0.000 0.627 310 A CB -0.747 18.491 19.000 0.396 0.000 0.818 310 A HN 0.392 nan 8.150 nan 0.000 0.445 311 L N 0.307 121.605 121.223 0.125 0.000 2.549 311 L HA -0.093 4.177 4.340 -0.117 0.000 0.229 311 L C 2.419 179.349 176.870 0.100 0.000 1.158 311 L CA 1.366 56.276 54.840 0.116 0.000 0.842 311 L CB -0.506 41.606 42.059 0.088 0.000 0.952 311 L HN 0.662 nan 8.230 nan 0.000 0.452 312 T N -4.553 110.055 114.554 0.090 0.000 3.129 312 T HA 0.073 4.353 4.350 -0.117 0.000 0.251 312 T C 1.791 176.560 174.700 0.114 0.000 1.117 312 T CA -0.096 62.055 62.100 0.084 0.000 1.034 312 T CB 0.161 69.065 68.868 0.060 0.000 0.968 312 T HN 0.188 nan 8.240 nan 0.000 0.526 313 R N 0.135 120.736 120.500 0.170 0.000 2.194 313 R HA 0.355 4.625 4.340 -0.117 0.000 0.194 313 R C 0.829 177.226 176.300 0.161 0.000 0.985 313 R CA 0.686 56.895 56.100 0.182 0.000 1.104 313 R CB 0.237 30.709 30.300 0.286 0.000 1.092 313 R HN 0.461 nan 8.270 nan 0.000 0.555 314 T N -1.835 112.827 114.554 0.180 0.000 2.700 314 T HA 0.238 4.517 4.350 -0.117 0.000 0.307 314 T C -0.624 174.144 174.700 0.113 0.000 1.580 314 T CA -0.425 61.748 62.100 0.123 0.000 0.992 314 T CB 1.499 70.428 68.868 0.101 0.000 1.577 314 T HN -0.044 nan 8.240 nan 0.000 0.496 315 S N 0.543 116.287 115.700 0.074 0.000 2.603 315 S HA 0.244 4.644 4.470 -0.117 0.000 0.232 315 S C 0.029 174.653 174.600 0.041 0.000 1.016 315 S CA -0.290 57.948 58.200 0.062 0.000 0.976 315 S CB 0.075 63.305 63.200 0.050 0.000 0.921 315 S HN 0.799 nan 8.310 nan 0.000 0.516 316 D N 2.899 123.316 120.400 0.028 0.000 2.451 316 D HA 0.091 4.661 4.640 -0.117 0.000 0.254 316 D C -1.638 174.657 176.300 -0.008 0.000 1.204 316 D CA -1.349 52.654 54.000 0.005 0.000 0.896 316 D CB 0.988 41.783 40.800 -0.008 0.000 1.136 316 D HN -0.012 nan 8.370 nan 0.000 0.499 317 P HA -0.204 nan 4.420 nan 0.000 0.215 317 P C 0.893 178.177 177.300 -0.026 0.000 1.157 317 P CA 1.401 64.492 63.100 -0.015 0.000 0.874 317 P CB 0.190 31.883 31.700 -0.013 0.000 0.790 318 K N -0.691 119.693 120.400 -0.025 0.000 2.097 318 K HA -0.059 4.190 4.320 -0.117 0.000 0.205 318 K C 1.909 178.472 176.600 -0.062 0.000 1.050 318 K CA 1.142 57.414 56.287 -0.025 0.000 0.938 318 K CB -0.638 31.853 32.500 -0.014 0.000 0.718 318 K HN 0.040 nan 8.250 nan 0.000 0.442 319 V N 1.670 121.513 119.914 -0.117 0.000 2.379 319 V HA -0.205 3.844 4.120 -0.117 0.000 0.245 319 V C 2.159 177.984 176.094 -0.448 0.000 1.044 319 V CA 1.419 63.550 62.300 -0.281 0.000 1.036 319 V CB -0.339 31.309 31.823 -0.292 0.000 0.664 319 V HN 0.253 nan 8.190 nan 0.000 0.453 320 I N 0.040 120.485 120.570 -0.208 0.000 2.226 320 I HA -0.292 3.808 4.170 -0.117 0.000 0.245 320 I C 2.653 178.866 176.117 0.159 0.000 1.100 320 I CA 1.653 62.969 61.300 0.026 0.000 1.374 320 I CB -0.370 37.708 38.000 0.131 0.000 1.057 320 I HN 0.344 nan 8.210 nan 0.000 0.413 321 Q N 1.061 120.878 119.800 0.030 0.000 2.124 321 Q HA -0.226 4.044 4.340 -0.117 0.000 0.202 321 Q C 2.011 178.058 176.000 0.079 0.000 0.977 321 Q CA 1.624 57.435 55.803 0.014 0.000 0.850 321 Q CB -0.068 28.667 28.738 -0.004 0.000 0.901 321 Q HN 0.333 nan 8.270 nan 0.000 0.429 322 E N -0.984 119.275 120.200 0.098 0.000 2.152 322 E HA -0.131 4.149 4.350 -0.117 0.000 0.192 322 E C 1.728 178.531 176.600 0.339 0.000 0.983 322 E CA 0.728 57.242 56.400 0.191 0.000 0.818 322 E CB -0.250 29.501 29.700 0.086 0.000 0.758 322 E HN 0.462 nan 8.360 nan 0.000 0.467 323 Y N -0.150 120.344 120.300 0.323 0.000 2.181 323 Y HA -0.155 4.326 4.550 -0.116 0.000 0.288 323 Y C 2.171 178.284 175.900 0.355 0.000 1.146 323 Y CA 0.499 58.853 58.100 0.424 0.000 1.164 323 Y CB -0.952 37.716 38.460 0.347 0.000 0.982 323 Y HN 0.034 nan 8.280 nan 0.000 0.515 324 F N -0.971 119.156 119.950 0.294 0.000 2.365 324 F HA -0.180 4.277 4.527 -0.117 0.000 0.300 324 F C 2.201 178.055 175.800 0.089 0.000 1.090 324 F CA 1.284 59.366 58.000 0.137 0.000 1.408 324 F CB -0.297 38.685 39.000 -0.030 0.000 1.060 324 F HN 0.197 nan 8.300 nan 0.000 0.534 325 H N -1.684 117.599 119.070 0.356 0.000 2.563 325 H HA 0.113 4.599 4.556 -0.117 0.000 0.264 325 H C 2.120 177.552 175.328 0.175 0.000 0.957 325 H CA 1.577 57.763 56.048 0.229 0.000 1.173 325 H CB -0.254 29.612 29.762 0.173 0.000 1.420 325 H HN 0.273 nan 8.280 nan 0.000 0.551 326 T N -3.225 111.505 114.554 0.294 0.000 2.971 326 T HA 0.123 4.402 4.350 -0.117 0.000 0.252 326 T C 0.547 175.214 174.700 -0.056 0.000 1.022 326 T CA -0.144 62.014 62.100 0.096 0.000 0.980 326 T CB 0.137 69.014 68.868 0.015 0.000 1.044 326 T HN -0.064 nan 8.240 nan 0.000 0.501 327 Y N 0.000 120.396 120.300 0.161 0.000 2.660 327 Y HA 0.000 4.480 4.550 -0.117 0.000 0.201 327 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 327 Y CB 0.000 38.535 38.460 0.125 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758